smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@H](C(=O)NC1CC1)N1CCN(CC#CCN2CCN([C@H](C)C(=O)NC3CC3)CC2)CC1 583767966 CIXDRTXSJPIVOD-WOJBJXKFSA-N 444.624 -0.441 30 10 IBEE C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCN([C@H](C)c3ccccc3)CC2)CC1 761024325 MNUBULHHVSDZLW-LJQANCHMSA-N 433.578 -0.023 30 10 IBEE C#CCN(C(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)O)[C@H]1CCS(=O)(=O)C1 779497211 FIFCADVTAIBXHC-YQQAZPJKSA-N 428.532 -0.328 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)CC1 1194096308 FZMXLOJMCNXZOB-AWEZNQCLSA-N 440.547 -0.242 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)O[C@H](COC)C1 1301478680 OAPWAIUXBDLRJZ-IHRRRGAJSA-N 430.531 -0.569 30 10 IBEE C=CCN(C[C@@H]1CC(=O)N(C(=O)C2CCN(S(C)(=O)=O)CC2)C1)[C@@H]1CCN(C)C1=O 1857285404 UFADTZMHWBXWES-DOTOQJQBSA-N 440.566 -0.248 30 10 IBEE O=C(O)c1nnn([C@@H]2CO[C@@H]3[C@H]2OC[C@H]3OS(=O)(=O)c2ccccc2)c1C(=O)O 247442534 XOVXZFYKTCNTBS-JYILRKAJSA-N 425.375 -0.213 30 10 IBEE C=CCNC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCOC2)CC1 549631805 ZFSAOFGVCWSHCJ-QGZVFWFLSA-N 431.541 -0.025 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CN(C(=O)OCc3ccccc3)C2)CC1 1251809175 LRHIWUALOZZHQD-UHFFFAOYSA-N 435.506 -0.198 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN2CCOC[C@H]2C1 1301566928 CLAZOZABZMGLNR-MRXNPFEDSA-N 438.554 -0.364 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2Cc2nncn2C)CC1 1507741222 XRKURUOKVVUGRP-UHFFFAOYSA-N 425.497 -0.457 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@@]3(C2)CN(Cc2ccccc2)C(=O)CO3)C1=O 1583344225 IKKPYQMPCVTQKX-JOCHJYFZSA-N 440.456 -0.007 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCOCC1 1595551896 XVYRVHSOAIAXHC-AWEZNQCLSA-N 428.515 -0.860 30 10 IBEE N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@H]32)cc1 1638771466 DVWMXZUWJWBTLP-CVEARBPZSA-N 427.504 -0.093 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCN(C(C)=O)CC2)CC1 1705638702 UJPVQTBTUAWUFC-GOSISDBHSA-N 428.541 -0.852 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CC[C@@H](N3CCN(S(=O)(=O)C(C)C)CC3)C2=O)CC1=O 1855814309 LEQIQROJJGIWTP-JKSUJKDBSA-N 426.539 -0.496 30 10 IBEE C#CCN(CC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)[C@@H]1CCS(=O)(=O)C1 731212520 CVLIZLVKBVBAMX-LJQANCHMSA-N 433.530 -0.103 30 10 IBEE C=CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1)C1CC1 1286737435 MEQHMGWLMYKBBK-SUMWQHHRSA-N 430.552 -0.115 30 10 IBEE CCN(C)C(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1547311794 IKTULXMKEUAHJX-INIZCTEOSA-N 436.476 -0.558 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)CC1 1632961375 XWGYVNFMWAUHDP-UHFFFAOYSA-N 442.563 -0.464 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1689977803 DBFPVLJEZOKSIS-RDTXWAMCSA-N 425.511 -0.806 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(C)(C)C(=O)NCC)CC1 1722432158 UNUKQRAGJIULTA-OAHLLOKOSA-N 439.586 -0.194 30 10 IBEE C#CCN(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)[C@H]1CCS(=O)(=O)C1 918756711 XNNIZHJQZZCOHK-HNNXBMFYSA-N 439.515 -0.930 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)CC1 1175515025 OJIRKNUDSUJGSX-UHFFFAOYSA-N 448.954 -0.184 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC1 1558073449 SUICNPCLSLPBFH-UHFFFAOYSA-N 426.882 -0.323 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@H](C(=O)NCCOC)CC[C@H]1C 1705901592 QACFLJDMWUCUNT-OAGGEKHMSA-N 447.540 -0.101 30 10 IBEE C=CCCOCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)NC)CC1 1722622942 WAJOEFULVZQUSZ-CQSZACIVSA-N 429.547 -0.058 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1740950891 LUQUJIWCQSVZDS-UHFFFAOYSA-N 446.556 -0.537 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)[C@@H](C)C1 508915689 YFFJEDXLBNKJQJ-HOTGVXAUSA-N 428.559 -0.046 30 10 IBEE C=CCNC(=O)CN1CCN(c2cncc(N3CCN(CC(=O)NCC=C)CC3)n2)CC1 553242035 FYNHXYAUWVFMFQ-UHFFFAOYSA-N 442.568 -0.675 30 10 IBEE CN(C)C(=O)Cn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cnn3ccccc23)c1=O 729669487 PVPIHCDSIGITEW-UHFFFAOYSA-N 436.497 -0.573 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@@H]2C1 802580017 HMNHTMUDKFMBHI-KBPBESRZSA-N 426.499 -0.172 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1nncn1CC)[C@@H]1CCS(=O)(=O)C1 1286379827 CPCKXXHPXGODEV-OAHLLOKOSA-N 446.537 -0.200 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1303639714 GFQPKVOTHVXJHS-KFWWJZLASA-N 428.515 -0.235 30 10 IBEE C#CCN(C(=O)N[C@H]1CCS(=O)(=O)C2(CC(C(=O)OC)C2)C1)[C@@H]1CCS(=O)(=O)C1 1685597690 LIICKTUMTDTOPT-QRHJNKNDSA-N 446.547 -0.283 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@](C)(O)CC)[C@@H]1CCS(=O)(=O)C1 1705566438 NMVOLWFTGWUTKT-IIDMSEBBSA-N 444.579 -0.032 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCOC[C@H]2OC)CC1 1722436531 APZNKDOJJYMSMG-KZNAEPCWSA-N 437.566 -0.013 30 10 IBEE CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCNS(=O)(=O)CC)CCOC1 1746732927 CKJSUZFBFYIKFC-WMLDXEAASA-N 428.515 -0.402 30 10 IBEE C=CCCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1301197312 HWOCCPFKBKVNAJ-UHFFFAOYSA-N 447.540 -0.110 30 10 IBEE C=CCS(=O)(=O)CCn1c(C2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1595797040 DIXZGITYSLPYPP-HNNXBMFYSA-N 436.538 -0.317 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1722728034 SRMAJJLUWYFNPA-CVEARBPZSA-N 449.537 -0.068 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1741802223 GQZPXQULLGWZQD-OLZOCXBDSA-N 434.544 -0.606 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)N(C)C 1748863837 IUBAATXDEFPRKP-AWEZNQCLSA-N 430.556 -0.757 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](C)c2ccc(S(C)(=O)=O)cc2)CC1 1254400125 RCLVAOZXRXPJLJ-OAHLLOKOSA-N 442.563 -0.012 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1 1302923974 GZBSYZFCLVXZMX-HNNXBMFYSA-N 430.527 -0.376 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1 1302923976 GZBSYZFCLVXZMX-OAHLLOKOSA-N 430.527 -0.376 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)CC1 1309993131 DPKKEJULJGWNCQ-UHFFFAOYSA-N 441.535 -0.156 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)CC1 1471450853 KEYKEEWCKFYDNT-CXUHLZMHSA-N 440.547 -0.421 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CC(=O)N(C)[C@H](C)C1 1508074251 PJTTULZLPCRUGO-CQSZACIVSA-N 436.480 -0.110 30 10 IBEE C[C@H](CC(=O)NCCCn1c(=O)ccn(C)c1=O)/N=C1/NS(=O)(=O)c2ccccc21 1640020229 SLWVWHLVLVNLCL-CYBMUJFWSA-N 433.490 -0.429 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(Cc3ccncc3)n2CCNS(C)(=O)=O)CC1 1690150535 LOPXVIGGMFSWFX-UHFFFAOYSA-N 445.549 -0.221 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCC(=O)N(C)C)CC1 1748977519 HYMHRZAPBJCHST-HNNXBMFYSA-N 425.559 -0.488 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCONC(=O)OC(C)(C)C 2247952815 QDRFBWPRZMOWGN-UHFFFAOYSA-N 447.323 -0.151 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)N1CCOCC1 460807696 FMQCMZIWZRKVDA-OAHLLOKOSA-N 442.542 -0.518 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCCC1 1300671740 ODGBBRLUDOJRLE-QGZVFWFLSA-N 440.570 -0.207 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)C(=O)C1 1359056649 IZLPKCOLPZIAFV-HNNXBMFYSA-N 441.579 -0.158 30 10 IBEE C=CCNS(=O)(=O)c1cc(C(=O)NC[C@]23COCCN2C(=O)COC3)ccc1F 1535336527 REEBLQPGZIHPEL-GOSISDBHSA-N 427.454 -0.352 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1539445730 DBNJLTVOAQFIKS-CVEARBPZSA-N 435.554 -0.592 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CC(=O)NCC2CC2)CC1 1539467003 LJMWEKPKHRIQEG-UHFFFAOYSA-N 429.525 -0.092 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2cc(C)ccc2C)CC1 1643370393 WTKDHMOBFGRODF-UHFFFAOYSA-N 428.536 -0.806 30 10 IBEE C#C[C@@H]1COCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1648842831 XQIHGQHVNGSACL-OAHLLOKOSA-N 441.531 -0.405 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1C 1690205913 BUFKOTULDZTUMQ-RDTXWAMCSA-N 434.526 -0.220 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(C)COC1)[C@@H]1CCS(=O)(=O)C1 1740628200 WDWPHRYSPCGTDS-HUUCEWRRSA-N 442.563 -0.157 30 10 IBEE C#CCN(CC#C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCS(=O)(=O)NC 1740639599 XIIRGUVONQIWIO-UHFFFAOYSA-N 439.501 -0.186 30 10 IBEE CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@H]2SC1 256015211 ZDMZWMRTKADQNC-NOZJJQNGSA-N 441.447 -0.711 30 10 IBEE C=CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1 496484559 VRSVTTLBUBZORR-UHFFFAOYSA-N 436.534 -0.233 30 10 IBEE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@@H](O)[C@@H]12 575415984 MHIGBKBJSQVXNH-QKDLXXEISA-N 442.424 -0.438 30 10 IBEE in-vitro CNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2)c(=O)n1CCN1CCOCC1 603924086 NMXLRQQIGFIWJZ-UHFFFAOYSA-N 428.514 -0.500 30 10 IBEE CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1 805250400 RHCZYWGDUVDISO-CYBMUJFWSA-N 443.551 -0.498 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C(F)(F)F)C1 1286780136 MIYGGQOYDWHVFQ-MNOVXSKESA-N 440.448 -0.042 30 10 IBEE C=CCCOCCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1507957949 YFWLMCWWUPMZCY-HNNXBMFYSA-N 431.497 -0.746 30 10 IBEE CNS(=O)(=O)NC1CCN(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 1680778607 HVRMIXVHTGMMJY-KRWDZBQOSA-N 434.522 -0.113 30 10 IBEE C=CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1690746569 CWNIMMVUEGJDCC-UONOGXRCSA-N 444.583 -0.158 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NCC)CC1 1749650057 IAYFZSKQPUHEBV-UHFFFAOYSA-N 432.529 -0.926 30 10 IBEE Cn1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O 610109218 HFAGKQXPXKCPRM-UHFFFAOYSA-N 431.474 -0.005 30 10 IBEE C#CCN=c1nc(N2CCO[C@H](C(=O)C3CC3)C2)[nH]c(N2CCO[C@@H](C(=O)C3CC3)C2)n1 804622478 HWXPYQPKMXXZNW-CALCHBBNSA-N 440.504 -0.293 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1 1286773835 TZVMVWSMOXDORH-MAUKXSAKSA-N 445.542 -0.599 30 10 IBEE C=C(C)COCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@]1(OCC)CCOC1 1539759319 GTTUDGUKVVDZSI-KKSFZXQISA-N 448.524 -0.330 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@]2(COC)CCN(C(=O)OC(C)(C)C)C2)CC1 1632966705 WCKZTZQNVHUWOR-IBGZPJMESA-N 444.554 -0.128 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)CC1 1656642606 WHOFQZAQBVWXPU-UHFFFAOYSA-N 429.524 -0.975 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccn2C)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1722697927 RFOVZLRFHSEKJT-UHFFFAOYSA-N 440.508 -0.487 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCS(=O)CC1 1749658831 WCSDBJMPFUEXDG-UHFFFAOYSA-N 427.494 -0.208 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3CCOC[C@H]3C2)n1Cc1ccc(C#N)o1 1751237037 UNIYYJIHSPLJJQ-UONOGXRCSA-N 435.510 -0.078 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@](C)(O)CCOC)CC1 1760254208 RFEAEWOAGJNYET-CRAIPNDOSA-N 428.559 -0.569 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccnc2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1760520766 ZAAXXHMFUYEIDY-UHFFFAOYSA-N 440.508 -0.185 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](OC)[C@H](OC)C1 1760554766 MCTBNOFZYLCIDZ-SOUVJXGZSA-N 448.567 -0.369 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CCOC 1286448373 SSSYYMMUCQHCAE-YJBOKZPZSA-N 429.543 -0.142 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCSC2)CC1 1286470800 CICNJLOQHICLSH-RHSMWYFYSA-N 428.584 -0.489 30 10 IBEE COCCO[C@@H](C)c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCN(C(C)=O)CC1 1302100464 YXSBOQUPLWRNRD-WMZOPIPTSA-N 435.529 -0.105 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)C[C@@H]1C 1508145287 LFRWKHKWZFHKAN-UONOGXRCSA-N 445.567 -0.552 30 10 IBEE N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)NCCN3CCS(=O)(=O)CC3)C2=O)cc1 1626873305 PBFIDWVIZTWREK-MRXNPFEDSA-N 433.490 -0.390 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC(NS(=O)(=O)CC)CC1 1705903259 RYYZNQHYMZVVNE-AWEZNQCLSA-N 426.543 -0.008 30 10 IBEE C#CCN(CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C)[C@H]1CCS(=O)(=O)C1 251902597 WNGNENCBRVWHOA-HIFRSBDPSA-N 425.532 -0.266 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)[C@@H](N2CCOCC2)C1 508912097 KGCVJEFGRQXODH-IKGGRYGDSA-N 440.570 -0.046 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)C2CCC2)n(CCNS(C)(=O)=O)c1=O 677123524 FKBJUKRCGJJHNO-UHFFFAOYSA-N 449.558 -0.452 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OCC)ccc2OC)CC1 1213521823 DTBQSMRFFIMZDR-UHFFFAOYSA-N 445.519 -0.354 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1cnn(C)c1)[C@@H]1CCS(=O)(=O)C1 1539230160 KWPRSAZTYCXSEG-MRXNPFEDSA-N 431.522 -0.191 30 10 IBEE C#CCN(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@@]1(O)CCS(=O)(=O)C1 1722346428 QFTUCIAZBXZUIH-SFHVURJKSA-N 438.531 -0.032 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)NCC)CC1 1722698306 CTSBEIGQRMKWSR-CQSZACIVSA-N 439.542 -0.666 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC(C#N)CC3)n2C[C@H]2CCC(=O)N2)C1 1731013356 ZWDOFBBVEJHCOZ-CABCVRRESA-N 437.526 -0.370 30 10 IBEE Cn1ccnc1CN1CCC[C@@H](NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1=O 582517914 DXYBAFAGBUOORO-MRXNPFEDSA-N 430.490 -0.123 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(S(C)(=O)=O)CC1 1286787946 MVLGTGLDXAJXDD-ZDUSSCGKSA-N 445.567 -0.504 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@@H](C(=O)NC)C1 1359334771 QJZBGDOOXJNCOH-OAHLLOKOSA-N 438.554 -0.036 30 10 IBEE C#CCN1CCN(c2nnc(Cc3cn4ccccc4n3)n2CCNS(C)(=O)=O)CC1 1690128563 GIDPTYQWTQQCIF-UHFFFAOYSA-N 442.549 -0.179 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1nncn1C)[C@H]1CCS(=O)(=O)C1 1740626054 VJYSDOSNTKOFAQ-AWEZNQCLSA-N 432.510 -0.796 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccn2C)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1740957164 CURWLTUCSQQUIP-UHFFFAOYSA-N 442.524 -0.241 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(COCC)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1760273435 UJPIGDVEHRXVFV-LJQANCHMSA-N 439.538 -0.670 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(CS(=O)(=O)NC)cc2)CC1 1311469621 BAXFXMPBRKNYCM-UHFFFAOYSA-N 443.551 -0.969 30 10 IBEE C=CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1359209031 ZEGGPZRLFZVJKA-CHWSQXEVSA-N 425.515 -0.999 30 10 IBEE C#CC1(F)CN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 1651092564 XCGTXXGWFLWXOI-ZDUSSCGKSA-N 425.438 -0.446 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)[C@H]2CCCN(C(=O)C3CCCC3)C2)CC1 1665751265 WCJVIPRUHAAIJP-KRWDZBQOSA-N 446.595 -0.417 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(C)COCCO1)[C@H]1CCS(=O)(=O)C1 1740615988 PKDGXEHPUGYMEV-HNAYVOBHSA-N 439.538 -0.152 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCNS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1748816975 BSRHYULDVDLEGX-LSDHHAIUSA-N 445.567 -0.652 30 10 IBEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 917925409 FEQFVGMJMFYJCP-HIFRSBDPSA-N 440.499 -0.065 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(OC)CCOC1)[C@@H]1CCS(=O)(=O)C1 1286388734 BDNWDWLVKQZCNA-VCBZYWHSSA-N 437.522 -0.339 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCOC2)CC1 1300711796 HNVZIPFGRHNBIZ-GJZGRUSLSA-N 438.554 -0.109 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOCC1 1301587872 AMOXFVIQXJDMLJ-AWEZNQCLSA-N 449.555 -0.952 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCCN(CC)C(=O)C1 1540862445 BFXKWCRQAVWYEN-CYBMUJFWSA-N 427.531 -0.751 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H]1c1nncn1C 1540863337 UNOKJMWUZFCATG-CHWSQXEVSA-N 437.530 -0.340 30 10 IBEE C=CCNC(=O)Cn1c(N(C)[C@H]2CCS(=O)(=O)C2)nnc1[C@]1(OCC)CCOC1 1540875737 WPQKDNDFNVORAH-KSSFIOAISA-N 427.527 -0.144 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC(=O)NC 1589069325 JZFTUKPBMUKJGC-AWEZNQCLSA-N 444.583 -0.450 30 10 IBEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1595319581 ZEXGFXKDYMMTJR-LBPRGKRZSA-N 425.515 -0.999 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)CC1 1643372382 IUNAXIAUWJXEDW-UHFFFAOYSA-N 430.508 -0.711 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(C3CC3)nc3c2c(O)nc(=O)n3C)CC1 1650846367 UEJDROMRSKYCMY-UHFFFAOYSA-N 446.489 -0.863 30 10 IBEE CN(C)CC#CCNC(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1 1684870412 ZFRWQVQUMZRYKP-UHFFFAOYSA-N 443.570 -0.172 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)C1 1722719671 YMPOHQJSLYDXTA-HUUCEWRRSA-N 442.542 -0.520 30 10 IBEE C=C(C)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1740781460 JFWWMIXVCRRLPI-OAHLLOKOSA-N 431.497 -0.687 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N(C)[C@H](C)[C@@H](C)S(C)(=O)=O 1740963787 XFHQOEBUCUTDLT-ZIAGYGMSSA-N 426.543 -0.040 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCN1CCOCC1 1751232583 ICMJKQXDZBFQNI-CABCVRRESA-N 427.531 -0.661 30 10 IBEE N#CCS(=O)(=O)N1CC[C@@H](N2CCN(C(=O)[C@H]3OCCc4ccccc43)C(=O)C2)C1 1856857824 MGTYBEJRLKRXLI-APWZRJJASA-N 432.502 -0.101 30 10 IBEE CN1C[C@@H](C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)N(C(=O)OC(C)(C)C)CC1=O 1304272319 RNYBSKURHTWKSK-ZJNRKIDTSA-N 426.495 -0.539 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)CC1 1621835306 KLIFZKXYVPLXCY-INIZCTEOSA-N 428.555 -0.206 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)NCc2ccccc2CN2CCCC2=O)c(=O)n1CCO 1656828441 NZXAXIVXFZBPDY-UHFFFAOYSA-N 439.472 -0.379 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1689929910 HBKPVTQRLRSQKO-CABCVRRESA-N 447.583 -0.106 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C[C@@H]2CCOC2)CC1 1722692553 QUNPOIKMXCGAKZ-KRWDZBQOSA-N 431.541 -0.025 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)CN1CCOCC1 1740608965 FRQVGUPSLZNEPU-SJORKVTESA-N 440.570 -0.351 30 10 IBEE CN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(C)(=O)=O)CC2)CC1 1889746701 VYVQWLAIDRZHFH-IBGZPJMESA-N 426.583 -0.331 30 10 IBEE C#CCNC(=O)CN1CCN([C@H](C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1 728570389 BQHAJILFFNMPIX-JKSUJKDBSA-N 435.550 -0.733 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1286786839 JOFVMEGRCSHJMU-UHFFFAOYSA-N 441.496 -0.389 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1288525844 QTKGKAHOXNUCFY-JONQDZQNSA-N 442.542 -0.111 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@H]2C1 1300411319 RZKVTZPQACFBNP-LSDHHAIUSA-N 437.526 -0.762 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1300734627 ZHAUVMKRSICFSX-KGLIPLIRSA-N 441.583 -0.189 30 10 IBEE CC(=O)N1CCN(c2nnc([C@@H]3CCOC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1359390890 MDZBEUDIIUQBKD-QFPXGYFVSA-N 429.481 -0.023 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@H](COC)OC)[C@@H]1CCS(=O)(=O)C1 1507639810 MGQKVTAVPWOZNE-CVEARBPZSA-N 439.538 -0.311 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](CN2CCN(C)CC2)c2ccccc2)CC1 1678223049 RIWJGWJHMSZDOV-HXUWFJFHSA-N 448.593 -0.230 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)CC)CC1 1690124152 GLXZITDEVJILJL-APWZRJJASA-N 440.570 -0.473 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1705894744 JPKBRYAWNYTOFL-ZDUSSCGKSA-N 427.531 -0.764 30 10 IBEE COCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1749674846 XTXBRCHDEXQAOJ-GJZGRUSLSA-N 428.515 -0.234 30 10 IBEE C=CCN(C[C@H]1CC(=O)N(C(=O)C2CCN(S(C)(=O)=O)CC2)C1)[C@H]1CCN(C)C1=O 1857285407 UFADTZMHWBXWES-WBVHZDCISA-N 440.566 -0.248 30 10 IBEE CN(C)[C@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12 199082002 NWXMGUDVXFXRIG-VOXZOARGSA-N 444.440 -0.371 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2-c2ccccc2)c(=O)n1CC(N)=O 562606317 YTDJWZLHQAOONL-UHFFFAOYSA-N 434.481 -0.614 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(NS(C)(=O)=O)CC1 1301458032 LHKUNKJGEGTILD-AWEZNQCLSA-N 448.571 -0.685 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC1(O)CCOCC1)[C@H]1CCS(=O)(=O)C1 1358955824 URNQIIAYJACFOJ-HNNXBMFYSA-N 439.538 -0.416 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1358994113 FNMZZQCBKZBQMJ-INIZCTEOSA-N 442.563 -0.296 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CCCN(CC(=O)OC(C)(C)C)C2=O)CC1 1464846071 LFUQARCGVQHSPX-KRWDZBQOSA-N 434.537 -0.150 30 10 IBEE C=CCNS(=O)(=O)c1cc(C(=O)NC[C@@]23COCCN2C(=O)COC3)ccc1F 1535336535 REEBLQPGZIHPEL-SFHVURJKSA-N 427.454 -0.352 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1539517406 NEGFYGPAPDUCEM-KBPBESRZSA-N 442.567 -0.711 30 10 IBEE CC(C)NS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 1570238731 CGYYAAVVJGWPRW-UHFFFAOYSA-N 443.551 -0.121 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@]2(O)CCN(C(=O)OC(C)(C)C)C2)CC1 1644285335 NOFOOWCEEWPZHB-GOSISDBHSA-N 430.527 -0.640 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)NCc2ccco2)CC1 1690111752 JHAYGJZOGRXOFY-OAHLLOKOSA-N 449.537 -0.447 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1740623219 QALFZYIKDXLLGR-AWEZNQCLSA-N 438.535 -0.204 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(C)COC1)[C@H]1CCS(=O)(=O)C1 1740628198 WDWPHRYSPCGTDS-GJZGRUSLSA-N 442.563 -0.157 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC)c2)c(=O)n1CCN1CCOCC1 732560958 DPYSSERMHAZFJD-UHFFFAOYSA-N 444.561 -0.512 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(S(=O)(=O)NC(C)(C)C)CCC2)CC1 1248677141 VQEAGDZHRIJKFF-UHFFFAOYSA-N 449.599 -0.578 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CC(=O)N(Cc3ccccc3)C2)CC1 1478372130 NZXBMEISHFSCTL-GOSISDBHSA-N 433.534 -0.170 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1 1588199288 MNYZNQZGPVTTEY-UHFFFAOYSA-N 443.323 -0.209 30 10 IBEE CCS(=O)(=O)NCCn1c(N2CCO[C@@H](C#N)C2)nnc1[C@]1(OC(C)C)CCOC1 1617405152 ZIRAJYZGQYATJJ-YJBOKZPZSA-N 442.542 -0.013 30 10 IBEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1705560330 FYJZHGNUNJXQOH-BEFAXECRSA-N 439.538 -0.355 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1741802238 GXNUYPJIJFMETF-DZGCQCFKSA-N 439.542 -0.124 30 10 IBEE C#CCN(c1nnc([C@H]2CCCOC2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760187431 JKRMHCNGWRAYPJ-LSDHHAIUSA-N 430.552 -0.157 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)NC)CC1 1760269101 YHTKXHFFPIPEON-UHFFFAOYSA-N 432.510 -0.750 30 10 IBEE C=C(C)COCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)NC)CC1 1760351731 KVUGJTSXIIRGAF-AWEZNQCLSA-N 429.547 -0.058 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2cn(C)nc2I)CC1 1136632778 LOLRYLVACJQNOJ-UHFFFAOYSA-N 429.262 -0.078 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)N(C)C)CC1 1286486919 RNDZRQSNZWBJLL-HUUCEWRRSA-N 439.586 -0.196 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)CC1 1312422141 QAZHVSIXIBWDSN-AWEZNQCLSA-N 428.536 -0.054 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[S@](=O)CC)[C@H]1CCS(=O)(=O)C1 1358962491 QRURFCIBLBMKQJ-MDNHHPLHSA-N 427.552 -0.376 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)CC1 1588199760 YSFFQKXSDSVKQQ-UHFFFAOYSA-N 433.534 -0.244 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CCNS(=O)(=O)CC)CC1 1705648219 SGMSXAAIHBTKAX-UHFFFAOYSA-N 446.537 -0.360 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCO[C@@H]1C 1748672679 WQESHYNUWQFVEU-JTOWHCCKSA-N 427.527 -0.391 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@](=O)CC 1760205497 CESFQOYXSBDPBU-YVORESIASA-N 427.552 -0.548 30 10 IBEE C=CCn1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc2c(=O)n(C)c(=O)n(C)c21 1873599196 JYOAGPGQDSSBDU-UHFFFAOYSA-N 445.501 -0.155 30 10 IBEE O=CCNC(=O)[C@@H]1C=CCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)CNC[C@@H]1CCCN1 31538186 IIOAXHWOQBDPIK-ZCNNSNEGSA-N 441.532 -0.862 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N[C@H]3CS(=O)(=O)C[C@H]3N3CCOCC3)cc2C1=O 502719448 BOXZAQGRGVPFMJ-DLBZAZTESA-N 433.486 -0.304 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1286295713 KHLPNELUDMMFQI-HDMKZQKVSA-N 426.543 -0.865 30 10 IBEE C=C(Cl)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NCCOC)CC1 1286627701 MUYZCCFDSBTJMQ-CQSZACIVSA-N 425.921 -0.134 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2CC[C@@H]2CCOC2)C1 1316355263 KFTLBQXGVMDTSY-OAGGEKHMSA-N 440.526 -0.234 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(c3ccccc3C(N)=O)C2)CC1 1477841351 WVVVEVLWNZFROA-HNNXBMFYSA-N 434.522 -0.841 30 10 IBEE CCc1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1499170397 REXYOTYCCSJYRQ-HNENSFHCSA-N 430.513 -0.423 30 10 IBEE C#CCN1CCN(c2nnc(Cc3ccccn3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1588848458 GMXFFAFZNCMGJG-FQEVSTJZSA-N 430.534 -0.431 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@H](C)S(=O)(=O)c2ccc(F)cc2)CC1 1632960440 GSAXINRTWZPJLG-CQSZACIVSA-N 431.511 -0.010 30 10 IBEE C=CCNS(=O)(=O)c1cc(C(=O)NCCc2nnc3n2CCN(C)C3=O)ccc1F 1643925652 YTYDGSNTQWCADO-UHFFFAOYSA-N 436.469 -0.060 30 10 IBEE C#CCN(CC#C)c1nnc([C@]2(OCC)CCOC2)n1CC1(O)CCS(=O)(=O)CC1 1705574962 UHEPGWKMTJXOIK-FQEVSTJZSA-N 436.534 -0.057 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(CO)CC1 1705935741 CEILLLQEYBKBJW-OAHLLOKOSA-N 432.568 -0.010 30 10 IBEE C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 1722682774 IETAKUIFMHWKKV-PIGZYNQJSA-N 425.515 -0.111 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cncs2)c(=O)n1C[C@H]1CCCO1 767872434 PJRDLSOZUNMZDD-CYBMUJFWSA-N 432.527 -0.093 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1301499763 FQNNNJJMBJSAGR-KRWDZBQOSA-N 431.541 -0.171 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@@H](C)C(=O)NC 1705936542 SQPIYFHMUOOSNO-ZIAGYGMSSA-N 447.583 -0.401 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CCc2cccnc2)C1 1712705971 DQSXFRGGCKWABB-IRXDYDNUSA-N 447.521 -0.023 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1740640756 VNRSBNTXRHRRIC-JKSUJKDBSA-N 439.563 -0.323 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCN2CCN(C(C)=O)CC2)CC1 1740689040 OCMNXXIPQQTQOW-UHFFFAOYSA-N 430.557 -0.664 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOCC)[C@H]1CCS(=O)(=O)C1 1748817022 CLNRAYDJAYCWGM-CABCVRRESA-N 430.552 -0.157 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1748857815 FKNWKNNIZDZXLD-MRXNPFEDSA-N 434.522 -0.790 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1 1300671845 RAJVRKZCKTXNRR-MRXNPFEDSA-N 437.526 -0.521 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1359287834 YPNFKBPQHNXFAA-DYVFJYSZSA-N 426.499 -0.172 30 10 IBEE C#CCN1CCN(c2nnc(Cc3cccnc3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1588848263 BTHACQNSRWCBOJ-HXUWFJFHSA-N 430.534 -0.431 30 10 IBEE C#CCN(CC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1)C(=O)OC(C)(C)C 1624388072 JWPVWBFXGTXTFB-UHFFFAOYSA-N 443.570 -0.507 30 10 IBEE Cc1ccc(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@@H]32)cc1S(=O)(=O)NCC#N 1637634984 HJUDZESOCIXPEW-HOCLYGCPSA-N 427.504 -0.175 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N([C@@H]3C[C@H]3c3ccccc3)C2)CC1 1679419812 BACUSFCJBNUYTP-CEXWTWQISA-N 445.545 -0.062 30 10 IBEE C=CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1)C1CC1 1690537970 ZBWMXSNLIIWQBU-BLLLJJGKSA-N 433.556 -0.407 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)NCC=C)CC1 1705643440 GCTRFOKWTIKAQJ-UHFFFAOYSA-N 427.509 -0.218 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1705900932 USIJYYXUVNFSHT-QGZVFWFLSA-N 441.540 -0.276 30 10 IBEE C=CCNC(=O)Cn1c(N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)nnc1C(C)(C)C 1705908470 CDKRFWUBIZZQQX-UHFFFAOYSA-N 445.528 -0.656 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2noc3c2COCC3)nnc1N1CCNC(=O)CC1 1705934856 ZBCHQAHRZOCKTN-UHFFFAOYSA-N 436.494 -0.067 30 10 IBEE CCc1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1709129228 SUGQDXPIXFGIFA-MSUUIHNZSA-N 437.526 -0.161 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC[S@@](=O)CC)[C@H]1CCS(=O)(=O)C1 1748802839 SHGHPDQYNJHQBJ-HBIPHATFSA-N 441.579 -0.091 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCOC1)[C@@H]1CCS(=O)(=O)C1 1748818439 ZSCBPEWGTITXPE-ARFHVFGLSA-N 442.563 -0.157 30 10 IBEE C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 1760163162 NQDPDQZFLTZAHU-CWVYHPPDSA-N 446.533 -0.235 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCn2cnnn2)CC1 1760268375 INYHBVBOORPWFD-OAHLLOKOSA-N 426.485 -0.728 30 10 IBEE Cn1c(=O)c2c(ncn2CC(=O)N2CCC(COc3nccnc3C#N)CC2)n(C)c1=O 1891479828 INYSOHAMKXKVGU-UHFFFAOYSA-N 438.448 -0.587 30 10 IBEE N#C[C@H]1CN(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)CCO1 409532051 CANQXCASXBEBTA-LBPRGKRZSA-N 436.537 -0.672 30 10 IBEE CS(=O)(=O)CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2ccccc2)c1=O 729674381 GFFWUNORLPWSCW-UHFFFAOYSA-N 447.538 -0.684 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1 758657327 ICBUPCGDDYVSLQ-JOCHJYFZSA-N 425.489 -0.174 30 10 IBEE C[C@H](CC(=O)N1CC[C@@H](CNS(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21 1177180496 WXZHXHGMHNIFCU-OLZOCXBDSA-N 428.536 -0.099 30 10 IBEE C=C(Cl)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(=O)NC)C1 1286628862 HBCGPRBPNIFBCS-QWHCGFSZSA-N 448.933 -0.685 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)NC(C)C)[C@H]1CCS(=O)(=O)C1 1358966240 KTINQWGVNBYVFK-HNNXBMFYSA-N 436.538 -0.448 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(c3cc(OC)ccc3OC)=NO2)CC1 1558075023 NACNUDKIRNHUPV-SFHVURJKSA-N 436.490 -0.191 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)CC1 1632960541 JNNPNKLUJXHKOJ-UHFFFAOYSA-N 440.547 -0.339 30 10 IBEE C=C(C)COCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1 1690313323 QJMIFNBNYDACEM-HUUCEWRRSA-N 427.527 -0.276 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1705597900 UXVMKHLAQDXFJN-CVEARBPZSA-N 434.522 -0.648 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)NC1CC1 1740639326 AFFGHKBFXNSTFI-QGZVFWFLSA-N 448.549 -0.257 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1740782297 LOJRIFRUQBDETC-ZIAGYGMSSA-N 433.556 -0.190 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCO[C@H](Cn2cccn2)C1 1740963200 CUEGXATULHZASA-INIZCTEOSA-N 428.497 -0.195 30 10 IBEE O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCO[C@@]2(CCS(=O)(=O)C2)C1 1163169695 LJOJHGLHKKUWSO-KRWDZBQOSA-N 427.504 -0.469 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1286466884 KTVOVZBJCAFGIR-OAHLLOKOSA-N 425.511 -0.875 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2CCN(C3CCOCC3)CC2)CC1 1687017635 PACBHFWKTCYEIJ-UHFFFAOYSA-N 427.571 -0.328 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(C)(C)OC)[C@@H]1CCS(=O)(=O)C1 1760181701 AEQMXSSNVOGJKD-ZIAGYGMSSA-N 447.583 -0.060 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1760521978 JEKMUSFQVPOXAW-GDBMZVCRSA-N 431.497 -0.149 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CC(NC(=O)C(F)(F)F)C1 2247954005 XKJKBKCYUBQVTO-UHFFFAOYSA-N 439.225 -0.834 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2ccc(Br)cc2-n2cnnn2)CC1 1140132569 IYRHCEZIZIXGMK-UHFFFAOYSA-N 432.282 -0.068 30 10 IBEE C#CCN(CC#C)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCC[C@@H]1NC(=O)NC1=O 1286404665 VLCZLHTUTWAWNK-KRWDZBQOSA-N 444.459 -0.018 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1n[nH]c(C)n1 1358979045 BBICUZHSTGAZKI-OAHLLOKOSA-N 432.510 -0.647 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(=O)NC)C1 1359056893 NMLMYSFULKCSNW-KBPBESRZSA-N 427.552 -0.502 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1690670067 YAUJNWSYVWNCIL-HOTGVXAUSA-N 428.497 -0.058 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN2CCOC[C@@H]2C1 1690728965 BZWVLNKWUSYFLX-INIZCTEOSA-N 438.554 -0.478 30 10 IBEE C#CCN(c1nnc(Cc2ccccn2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1705570669 SGRRDTBMBDOHBV-INIZCTEOSA-N 437.547 -0.065 30 10 IBEE Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 254760254 VGDHNEMIDQJOIQ-QOFRNUMZSA-N 430.381 -0.626 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1 1558073398 QSXKSPAKXQZAEO-LBPRGKRZSA-N 426.417 -0.239 30 10 IBEE CN(Cc1ccccc1)C(=O)CNC(=O)CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1 1685114179 UUONOLVVIXWLGE-OXJNMPFZSA-N 447.517 -0.659 30 10 IBEE C#CCN(CCOC)c1nnc(-c2noc3c2COCC3)n1CCS(=O)(=O)N(C)C 1690101149 PWXVQCMTVNMTRM-UHFFFAOYSA-N 438.510 -0.017 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)COC)CC1 1690724795 WPVRBJLKOVRAGH-HNNXBMFYSA-N 427.527 -0.322 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC[S@@](=O)CC)[C@H]1CCS(=O)(=O)C1 1705559396 ZYGVNCQOEAPAGQ-PWFNWSNSSA-N 429.568 -0.188 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1cnn(C)c1C)[C@H]1CCS(=O)(=O)C1 1722366179 GGERJZIAKFQNRD-JKSUJKDBSA-N 431.522 -0.054 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(C)C)CC1 1740951631 JYCYLLXYBMLMKE-HNNXBMFYSA-N 427.575 -0.032 30 10 IBEE C#CCCCn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1760151744 MVCLATYZBYBKKS-UHFFFAOYSA-N 440.508 -0.401 30 10 IBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1 461302360 OVJOZSNWXCPWOF-CQSZACIVSA-N 443.551 -0.434 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@H]1CCCO1 505700151 NCLKKXXAIJLZJU-OAHLLOKOSA-N 445.545 -0.214 30 10 IBEE C=C(C)Cn1c(-c2cnn(C)c2)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 577363983 OVPUVBIZZJMHJX-UHFFFAOYSA-N 436.542 -0.046 30 10 IBEE N#Cc1ccc(N2C[C@H](C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)CC2=O)cc1 1115913215 GWJJTGZWDOEXFV-GOSISDBHSA-N 425.489 -0.086 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1 1175515343 YDSALUXURMDECA-UHFFFAOYSA-N 426.520 -0.766 30 10 IBEE CC(C)(C)OC(=O)CN1CCC[C@@H](C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)C1=O 1289205909 ONWPENVGKKHHHH-KSMMKXTCSA-N 425.507 -0.037 30 10 IBEE CCOCCn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1314490283 MQSBZMWTDPPYNG-INIZCTEOSA-N 439.476 -0.088 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2NC(=O)CC2(C)C)CC1 1359029183 QWBCLSLAIABVBL-LSDHHAIUSA-N 437.570 -0.442 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cnn(Cc3nnc4n3CCCC4)c2)CC1 1466380998 HUPXRBHYXNJBKF-UHFFFAOYSA-N 447.525 -0.524 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCC(=O)N2)n1CCN/C(O)=C1/N=CC=CC1=O 1539413523 LSJKSPIVOCNVJW-RMYFCYLKSA-N 427.465 -0.158 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N[C@H](C)CC)CC1 1595537781 XKNNREYFRBCUFJ-HZPDHXFCSA-N 446.556 -0.432 30 10 IBEE C=CCNC(=O)Cn1c(CC2CC2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1690674065 NQWDSXDAKQPCOK-UHFFFAOYSA-N 429.525 -0.196 30 10 IBEE CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 732074343 QEKWCAAPNHAFLX-CQSZACIVSA-N 435.506 -0.642 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@H]2CCNC(=O)CC2)CC1 815423541 IKIVEISJBXZTKM-OAHLLOKOSA-N 448.501 -0.149 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1286390458 AHBQZFIVPYVEAM-CABCVRRESA-N 445.567 -0.652 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1286818041 AXUIQLPGARGKCY-AWEZNQCLSA-N 428.540 -0.097 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)CC1 1455114586 FLPSLHLCKHCSAC-UHFFFAOYSA-N 433.490 -0.636 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)CC)CC1 1539451804 ACTAAXPTVZUCLN-OAHLLOKOSA-N 429.568 -0.630 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCC(=O)NCCC)[C@H]1CCS(=O)(=O)C1 1689988066 ILOXDGKHJNSOAG-LSDHHAIUSA-N 436.538 -0.228 30 10 IBEE C=CCCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1722607458 DDKZOURIPBYLKQ-UHFFFAOYSA-N 428.501 -0.184 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CC[C@@]3(CC(C(=O)NCCN4CCOCC4)=NO3)C2)cc1 96074525 WOFBOBRQYATAHT-HXUWFJFHSA-N 447.517 -0.084 30 10 IBEE Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCN(S(=O)(=O)N(C)C)CC3)CC2)o1 514733050 RKADCAGULYPOOK-UHFFFAOYSA-N 439.542 -0.683 30 10 IBEE Cn1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1=O 733506442 NFBZLOAWNAFVSC-UHFFFAOYSA-N 444.469 -0.053 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1286495914 IJHPFDUUGIQVAP-CHWSQXEVSA-N 435.597 -0.122 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2csc(SCCN(C)C)n2)CC1 1455114363 CSXVVKIUTFPRCE-UHFFFAOYSA-N 431.609 -0.049 30 10 IBEE CNC(=O)[C@@H]1CN(c2nnc(CC(C)C)n2CCN/C(O)=C2\N=CC=CC2=O)CCO1 1517547946 SYLAHYGCKPBDGE-UHHPSXQGSA-N 431.497 -0.046 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCS(=O)(=O)C[C@@H]1CCO 1635340700 BHTXPZRXKBRAFS-ZDUSSCGKSA-N 429.520 -0.487 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)c(Cl)o2)CC1 1665750903 RGGKXCRSPLHSLJ-UHFFFAOYSA-N 425.872 -0.507 30 10 IBEE C#CCN(c1nnc(CC(C)C)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1689992911 QVNKDCYMUAXSMR-QAPCUYQASA-N 444.579 -0.347 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1705925579 QVFVQTNZJHJLAF-CVEARBPZSA-N 439.538 -0.180 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1740959814 FMEIVOBEGLDIBG-OLZOCXBDSA-N 431.540 -0.894 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)CCOC)CC1 1760254211 RFEAEWOAGJNYET-YJBOKZPZSA-N 428.559 -0.569 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CC1)COC(=O)N2 1760510173 IXQFELWFLSSFDS-CYBMUJFWSA-N 426.499 -0.124 30 10 IBEE N#Cc1ccc(OCc2nnc(N3CC[C@@H](C(N)=O)C3)n2CC(=O)N2CCOCC2)cc1 1770738014 BOOSCTUEEOPREL-MRXNPFEDSA-N 439.476 -0.101 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccccc3OC)C2=O)CC1 771240932 BWCZUXVRFLIAAZ-JOCHJYFZSA-N 443.504 -0.091 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1300489003 YSWSTIKRINVNIA-LPHOPBHVSA-N 433.538 -0.628 30 10 IBEE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](CC(=O)N2CCN(C(=O)CC#N)CC2)C1 1465872300 IOQKJZRKEQFEHG-AWEZNQCLSA-N 428.511 -0.005 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1539200560 KSALIRCMEGEBOK-KXBFYZLASA-N 438.554 -0.890 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1539415963 IXHRQAYHKFKDET-JKSUJKDBSA-N 443.526 -0.888 30 10 IBEE COc1cc(C(=O)NCC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc(OC)c1OC 1558642860 FWARVHJCDGSIGD-ORAYPTAESA-N 437.474 -0.161 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCO[C@@H]1C 1760233186 KAONYCGCHZLXRL-VKJFTORMSA-N 427.527 -0.390 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2ccco2)c(=O)n1CCN1CCOCC1 603796972 HSDIBPDJPBMKRQ-UHFFFAOYSA-N 446.529 -0.509 30 10 IBEE C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 610090281 XQHPIWDCIJSISW-ZBFHGGJFSA-N 440.547 -0.444 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NCC(C)C)n(CC(=O)N(C)C)c2=O)cn1 735068511 JHHUUHRVHCCGJU-UHFFFAOYSA-N 444.561 -0.120 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cncs2)c(=O)n1C[C@@H]1CCCO1 767872435 PJRDLSOZUNMZDD-ZDUSSCGKSA-N 432.527 -0.093 30 10 IBEE C#CCN(c1nnc(C2CC2)n1CCN1CCCS1(=O)=O)[C@@H]1CCS(=O)(=O)C1 1507631723 SKSMDWNZGKOXAJ-OAHLLOKOSA-N 427.552 -0.182 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)CC1 1681337767 HLYXWVCPYYGOOK-LJQANCHMSA-N 435.550 -0.318 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCO[C@]2(CCOC2)C1 1690729360 MYIZAUNIOLUAHF-LJQANCHMSA-N 439.538 -0.003 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cccnn2)CC1 1705897920 WYDQGIAHYZJRRR-CQSZACIVSA-N 449.541 -0.693 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1748929999 VNIFYINSPJQYFR-CABCVRRESA-N 429.568 -0.079 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@]2(O)CCN(C)C2)CC1 1749008801 BOQAFEHIJRCMMG-IIBYNOLFSA-N 429.525 -0.738 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])s2)c(=O)n1CCN1CCOCC1 541073649 HHNNYUYTHABCAW-UHFFFAOYSA-N 449.514 -0.539 30 10 IBEE C=CCCOCCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286713768 FRUAGMRSJSDADG-OAHLLOKOSA-N 431.497 -0.860 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1286779463 RTOOROMFHDCLIC-UHFFFAOYSA-N 444.540 -0.783 30 10 IBEE CN(C)CCS(=O)(=O)c1ccccc1C(=O)N1CC(n2cc(C#N)c(O)nc2=O)C1 1653760677 ZRYNLSJHFJGFTR-UHFFFAOYSA-N 431.474 -0.147 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1 1722473494 FNLUWLUTQXQGDY-ATZDWAIDSA-N 439.538 -0.246 30 10 IBEE C=C(C)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1760345283 QVMCGQTXRLRWNL-CYBMUJFWSA-N 429.485 -0.728 30 10 IBEE N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccncc2)c(=O)n1CCN1CCOCC1 603797494 NKXWFUITHKFZQS-UHFFFAOYSA-N 439.541 -0.238 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(CC)c2=O)cn1 735069201 NOOCXDMYAYFFEP-UHFFFAOYSA-N 444.561 -0.512 30 10 IBEE COCCn1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(C[C@H]3CCCO3)c2=O)cn1 743728053 FZXQTSNYLFZZAU-MRXNPFEDSA-N 445.545 -0.041 30 10 IBEE C#CCN(C(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O)[C@@H]1CCS(=O)(=O)C1 779497199 FIFCADVTAIBXHC-BFYDXBDKSA-N 428.532 -0.328 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1507617547 VUDOAGHUFHCXOT-CQSZACIVSA-N 431.540 -0.719 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@](C)(O)CC)[C@@H]1CCS(=O)(=O)C1 1588029659 KCAAQUIPYZEOFL-VBQJREDUSA-N 447.583 -0.324 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1588923731 KTCSMUQKEJJTLH-GDBMZVCRSA-N 448.549 -0.370 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCOC(C)C)CC1 1722437817 QPNZZFKTTQDBQU-QGZVFWFLSA-N 440.570 -0.209 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2ccncc2)c(=O)n1CCN1CCOCC1 590927599 BEUCHNUMCZBFOO-UHFFFAOYSA-N 427.530 -0.334 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CCOC 729672036 UNYNIPRCPXSIJC-UHFFFAOYSA-N 427.486 -0.530 30 10 IBEE Cn1cc(I)c(CNC(=O)CCn2cc(C#N)c(O)nc2=O)n1 1449741722 ODIDCMJTDVOYDC-UHFFFAOYSA-N 428.190 -0.135 30 10 IBEE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(C(=O)CC#N)CC3)c2)CC1 1631232038 TZMOZSJNHHKJLL-UHFFFAOYSA-N 447.517 -0.263 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H]([C@@H]2CCCO2)C1 1690670836 JYHYTWSPGATJPI-PMPSAXMXSA-N 439.538 -0.133 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(C)CN(C)C2=O)CC1 1705651252 PFTPBHZJJANLMC-QFIPXVFZSA-N 441.536 -0.155 30 10 IBEE CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)C[C@@H]2C(=O)NCC#CCN1CCOCC1 1851047005 FWEVOBLZLFRKOB-MRXNPFEDSA-N 441.550 -0.280 30 10 IBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(OC)c(O)c(OC)c1 1865722271 NVPXXBOOHFILBX-ZDUSSCGKSA-N 444.444 -0.196 30 10 IBEE O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@]2(C(=O)NCC#CCNC(=O)[C@@]56[C@@H]7[C@H]8C(=O)[C@@H]5[C@H]5[C@@H]8C[C@@H]7[C@H]56)[C@@H]1[C@H]3[C@@H]42 669716668 KPRQDJDEKYCYTK-GGCRLKANSA-N 428.488 -0.124 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC(NS(=O)(=O)CC)CC1 1540868648 MJZFPGKYMKTBPE-UHFFFAOYSA-N 436.542 -0.111 30 10 IBEE Cn1ccnc1CN1CCC[C@@H](NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1=O 783073204 GJHXREUTXHBUHW-CQSZACIVSA-N 430.490 -0.234 30 10 IBEE C#CCN=c1nc(N2CCN([C@H](CC)CO)CC2)[nH]c(N2CCN([C@H](CC)CO)CC2)n1 804522260 PUURDNONJRYXGQ-RTBURBONSA-N 446.600 -0.876 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(=O)NCC1CC1)[C@@H]1CCS(=O)(=O)C1 1300492256 MDDWGUXPYRKXGQ-HUUCEWRRSA-N 434.522 -0.618 30 10 IBEE C#CC[C@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1450526365 NFAZURIGYWUGPU-MRXNPFEDSA-N 425.482 -0.061 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@H]2CCNC(=O)[C@H]2C1 1540902514 LFWLSGAFCUWAPU-ILXRZTDVSA-N 436.538 -0.208 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(N)(=O)=O)cc(Cl)c2F)CC1 1558072700 ATYGTIGHYZDNJH-UHFFFAOYSA-N 438.890 -0.648 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(NC(C)=O)cc3)C2)CC1 1623498926 JOMVLFZULYCJHD-KRWDZBQOSA-N 425.489 -0.109 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC4(C[C@@H](O)CNC4=O)C3)CC2)cc1 1634491564 DKLSQPCCQOSBCW-MRXNPFEDSA-N 432.502 -0.332 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCN(C)C2)CC1 1749001427 QTEGCUZIADNDMX-JOCHJYFZSA-N 443.552 -0.454 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1760145833 WFJDIUHSBHPQSO-KGLIPLIRSA-N 432.572 -0.180 30 10 IBEE C=CCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CN1CCN(CCO)CC1 1870541428 DVGKGHARUCXRSD-LJQANCHMSA-N 434.537 -0.182 30 10 IBEE Cn1ncc(C(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2267510881 SLNMKPJHRMWKCV-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCNS(C)(=O)=O)CC1 1300710566 GUDSXGPJVHALHI-HOTGVXAUSA-N 426.543 -0.694 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1301586307 RFLIGVPRQDTHSH-STQMWFEESA-N 431.540 -0.547 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCS(=O)(=O)[C@H]2COCC[C@@H]21 1570201414 APCQQAZCHJYXHK-RCBQFDQVSA-N 427.504 -0.360 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCc1n[nH]c(C)n1)[C@H]1CCS(=O)(=O)C1 1588029005 BUOQJLFJHQUMSF-AWEZNQCLSA-N 434.526 -0.288 30 10 IBEE C#CC[C@H](COC)NC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1683130102 HCOAAXDVOFDIMK-CQSZACIVSA-N 444.535 -0.612 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCCNC3=O)cc2)CC1 1684219124 PKNRIPHFNMEFSQ-UHFFFAOYSA-N 434.522 -0.099 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CN(Cc3cccc(C)c3)CCO2)CC1 1684751392 VBEHXHCGFBYKRH-HXUWFJFHSA-N 449.577 -0.009 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1740648211 DNMOUWUWHGJTRE-KRWDZBQOSA-N 449.581 -0.485 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CS[C@H](C)C(=O)Nc2cc(C)on2)CC1 1175514764 HZTMUHRWKSIYGF-CYBMUJFWSA-N 429.524 -0.345 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1286495916 IJHPFDUUGIQVAP-QWHCGFSZSA-N 435.597 -0.122 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N(C)CC(=O)N1CCOCC1 1286781582 UUESFRHVYWIWGV-UHFFFAOYSA-N 442.480 -0.477 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(=O)n(CC)c(S)nc3c2)CC1 1455115284 NHFQNMIBPSHLEC-UHFFFAOYSA-N 435.531 -0.070 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)NC(C)C)n1C[C@H]1CCN(S(C)(=O)=O)C1 1539396143 LGYQLFPXQJJKSH-HNNXBMFYSA-N 426.543 -0.216 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1588070325 YTPWVAUYRLOLSH-CVEARBPZSA-N 437.522 -0.557 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCC(=O)N2CCOCC2)CC1 1588865278 RIKGSYIAAADTHB-UHFFFAOYSA-N 429.525 -0.595 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1722397286 OVRPDKQXDVDBTN-MRXNPFEDSA-N 439.563 -0.321 30 10 IBEE Cc1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1726399449 BLPDURJOZYHOPQ-OZNQOIHVSA-N 442.524 -0.144 30 10 IBEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 1891199962 ZOEIHOKRVQSQNF-UHFFFAOYSA-N 436.476 -0.172 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN2CCOC[C@@H]2C1 1301566927 CLAZOZABZMGLNR-INIZCTEOSA-N 438.554 -0.364 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2COC)CC1 1561869284 PJJLSRJNKXURTO-UHFFFAOYSA-N 445.519 -0.607 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](n2cncn2)C1 1705896997 DFUNWMXBJOYQOG-KBPBESRZSA-N 437.530 -0.377 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CO)CC1 1705930143 GLODOAWDDUIYGT-CYBMUJFWSA-N 435.572 -0.302 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(OC)CCOC2)CC1 1740690017 FZDZLSRHHVDQJX-CRAIPNDOSA-N 426.543 -0.551 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2OCO[C@@H]2C1 1740987849 ZFQUPILEGDXUDX-UPJWGTAASA-N 435.528 -0.949 30 10 IBEE C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 558214060 GJXNEIPVHDWAGC-HUUCEWRRSA-N 436.542 -0.161 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)[C@H]3CCCOC3)n(CC(N)=O)c2=O)cn1 794624635 YFOFKXSGTDZEPF-AWEZNQCLSA-N 429.502 -0.500 30 10 IBEE CN(C)S(=O)(=O)[C@@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1 803418127 UEOPQFNRRJCCOC-CYBMUJFWSA-N 428.536 -0.002 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)Cc2cccc(S(C)(=O)=O)c2)CC1 1475620309 GIZZNSBTDQWUOF-UHFFFAOYSA-N 435.549 -0.995 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC2(O)CCOCC2)CC1 1588742283 PXEHGXUGZBZOFP-MRXNPFEDSA-N 440.570 -0.425 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CN(C(C)=O)C3)CC1 1622498820 XDTCMPOQNLHHFD-UHFFFAOYSA-N 426.520 -0.677 30 10 IBEE O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 261493010 WQCWELFQKXIPCN-XWHNTTQRSA-N 434.397 -0.122 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)N2CCCC2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1286461908 ZNBDNAZURNZNSK-INIZCTEOSA-N 438.554 -0.118 30 10 IBEE CN1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1=O 1554361080 CNOWFFIKFZCCJS-IBGZPJMESA-N 430.490 -0.355 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@H]3C[C@@H]12 11616895 JCSGAUKCDAVARS-QVRORIAHSA-N 430.413 -0.389 30 10 IBEE biogenic C=CCNC(=O)CN1CCN(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)CC1 479921683 FPBQHXPBSRZMKR-UHFFFAOYSA-N 429.525 -0.648 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cccnc3)n2CCNS(C)(=O)=O)CC1 1300719880 UEWRDUZIPCAUAH-UHFFFAOYSA-N 431.522 -0.145 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 1302921704 QAMIXMXUNYELNB-HNNXBMFYSA-N 428.536 -0.726 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c(=O)n1CCO 1459235108 FRGBYCGSZJFNJT-UHFFFAOYSA-N 445.520 -0.176 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](c2nnc(C)o2)C1 1508095872 YATPIWQBQKVSIH-CQSZACIVSA-N 430.469 -0.028 30 10 IBEE C=CCNC(=O)Cn1c(N2CCc3nn(C)c(=O)cc3C2)nnc1[C@]1(OCC)CCOC1 1540876499 SZATYXZXGYEZSJ-NRFANRHFSA-N 443.508 -0.111 30 10 IBEE C#CCCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1587765803 KMFZLIQJWQKPOT-CABCVRRESA-N 434.522 -0.869 30 10 IBEE C#CCN(CC#C)c1nnc(C(=O)NC(C)C)n1CCS(=O)(=O)N1CCSCC1 1740629384 LVOFJWSLXVUZPL-UHFFFAOYSA-N 438.579 -0.132 30 10 IBEE Nc1ncnc2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 2297638636 PXGWMPANXMXQTA-QOFRNUMZSA-N 430.381 -0.626 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)c(F)c2)CC1 1194096446 HNSVPBDQYIOSKP-UHFFFAOYSA-N 439.512 -0.997 30 10 IBEE CC(C)O[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CC(=O)N2CCOCC2)CCOC1 1288321055 GEBKEFKQSCLKMR-JXFKEZNVSA-N 434.497 -0.094 30 10 IBEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCNS(=O)(=O)c1ccccc1 1300431500 XABYJIIPXJUZHN-AWEZNQCLSA-N 440.551 -0.064 30 10 IBEE CCN(CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C#N)C1)S(C)(=O)=O 1313799610 DYXPCOKGOIRTMB-KBPBESRZSA-N 425.515 -0.370 30 10 IBEE CCN(CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](C#N)C1)S(C)(=O)=O 1313799615 DYXPCOKGOIRTMB-ZIAGYGMSSA-N 425.515 -0.370 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H](C)C#N 1359300573 FVBJLYIDVRIYNT-KBPBESRZSA-N 425.515 -0.491 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC(C)(C)C1 1705904667 URVRDTHGGHNAJD-CQSZACIVSA-N 442.542 -0.472 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(C)COCCO1)[C@@H]1CCS(=O)(=O)C1 1740615987 PKDGXEHPUGYMEV-DNVCBOLYSA-N 439.538 -0.152 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1749732270 URDIPUIPBWIUQJ-KBPBESRZSA-N 445.567 -0.157 30 10 IBEE N#C[C@]1(F)CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1750377789 IFHYFCFWZFVQLW-SJORKVTESA-N 426.474 -0.494 30 10 IBEE C[C@H](CCC#N)N1CC[C@@H](N2CCN(C(=O)C3CN(S(=O)(=O)C4CC4)C3)C(=O)C2)C1 1855009372 ZHXXYSVHUSMFFJ-NVXWUHKLSA-N 437.566 -0.152 30 10 IBEE COCCCn1c(C(=O)NCC#CCN2CCOCC2)cc2c(=O)n(C)c(=O)n(C)c21 1889251917 UUGOATNOLIIEOC-UHFFFAOYSA-N 431.493 -0.859 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)Nc2ccc(CC(=O)NCC(=O)OC)cc2)CC1 524856866 UBGFTXPHXYDAAS-UHFFFAOYSA-N 431.493 -0.030 30 10 IBEE COc1ccc(CNC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1C#N 746782039 RIFVTJVUMSSBEN-UHFFFAOYSA-N 436.538 -0.114 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCNS(=O)(=O)CC)CC1 1507719878 QQRBNVIPIUVGHR-IBGZPJMESA-N 440.570 -0.375 30 10 IBEE CN(C)CC#CCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 1685830131 QSERBEXGFKRTCP-UHFFFAOYSA-N 435.506 -0.402 30 10 IBEE C#CCCCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@@]1(OCC)CCOC1 1689905883 CYVYCXHWAPSXPX-IIBYNOLFSA-N 430.509 -0.119 30 10 IBEE C=C(C)COCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(=O)NC)C1 1690313322 QJMIFNBNYDACEM-GJZGRUSLSA-N 427.527 -0.276 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1690528313 ZHDDISLCNVTJJP-ZDUSSCGKSA-N 433.556 -0.190 30 10 IBEE CCS(=O)(=O)NCCCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1 1696495314 YOIJJLAHYHJUHG-CQSZACIVSA-N 425.515 -0.428 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ncccn2)CC1 1705897096 GCXQYWQOXPVIFD-AWEZNQCLSA-N 449.541 -0.693 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1749487607 FNXKLHQYZDRUBA-OAHLLOKOSA-N 435.510 -0.225 30 10 IBEE N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCCN(S(=O)(=O)C3CC3)CC2)cc1 564533642 UUQVOLFMMLEIGY-UHFFFAOYSA-N 426.520 -0.137 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)CCC(=O)OCc2ccccc2)CC1 1194096812 NNVXFJOZOQOFTD-UHFFFAOYSA-N 429.520 -0.465 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1 1286773834 TZVMVWSMOXDORH-CRAIPNDOSA-N 445.542 -0.599 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300495960 LTGRWGUULUCWFT-BZUAXINKSA-N 443.595 -0.243 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc(CC)n2C[C@]2(O)CCS(=O)(=O)C2)n1 1300681429 PAIULIZWIFDQKR-LJQANCHMSA-N 436.538 -0.127 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N2CCCC2=O)C1 1301477442 APBTXCJFFYYCPR-ZIAGYGMSSA-N 439.542 -0.608 30 10 IBEE CN1C(=O)[C@H](O)[C@H](C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H]1c1cnn(C)c1 1556457473 HABULMPPSQCZAD-WJFTUGDTSA-N 436.472 -0.301 30 10 IBEE N#C[C@@H]1CN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)N2CCOCC2)CCO1 1712886087 ICPPFGLLRPWAFL-CQSZACIVSA-N 445.505 -0.143 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](NC(C)=O)C1 1749650661 DPGJIKXKXSNJQH-TZMCWYRMSA-N 427.531 -0.705 30 10 IBEE C=CCNC(=O)Cn1c(N2CCO[C@H](C(=O)NC)C2)nnc1[C@]1(OC(C)C)CCOC1 1749681608 FECYZJLWRXKWTE-YWZLYKJASA-N 436.513 -0.428 30 10 IBEE C#CCNC(=O)CCN1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 815065204 UEURHANPJDXKHJ-UHFFFAOYSA-N 427.548 -0.156 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCOCCN(C)C)[C@@H]1CCS(=O)(=O)C1 1300494996 AZANRPZKMLKBFQ-IAGOWNOFSA-N 425.555 -0.013 30 10 IBEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1358966442 PCKMGGKGGFJROH-INIZCTEOSA-N 433.538 -0.097 30 10 IBEE N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)NCC34COCCN3CCOC4)C2=O)cc1 1642649036 VJJNZARYHCUETM-KRWDZBQOSA-N 427.461 -0.019 30 10 IBEE C#CCN1CCN(c2nnc(-c3noc4c3COCC4)n2CCNS(C)(=O)=O)CC1 1690122487 SBRYVQLIVIBJGX-UHFFFAOYSA-N 435.510 -0.690 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCNS(C)(=O)=O 1740782355 OYJCNYTVXVANKE-CYBMUJFWSA-N 436.560 -0.828 30 10 IBEE N#Cc1cccc(N2CCN(C(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)n1 760777634 MRLPEJBYXZGWTM-HNNXBMFYSA-N 430.490 -0.233 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)cc(C(=O)OCC)c2)CC1 1213521828 FCSDWUVEWJMPBJ-UHFFFAOYSA-N 433.483 -0.224 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](CCS(C)(=O)=O)c2ccccc2)CC1 1302924040 HVFDYAFXLDSYAL-KRWDZBQOSA-N 427.548 -0.183 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cn[nH]c2)CC1 1359036273 RVJCNQHYBSZIEN-KRWDZBQOSA-N 448.553 -0.668 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)NC(C)C)CC1 1540873991 RGGVYILBEYLGQO-UHFFFAOYSA-N 446.556 -0.651 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1587808037 MRBMRUIMXBTSOX-AWEZNQCLSA-N 434.526 -0.112 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)OC)CC1 1588835532 APPHGGXVCFPTKD-CVEARBPZSA-N 426.543 -0.599 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1705566935 SAJJDVYBFYAWOV-KGLIPLIRSA-N 443.551 -0.709 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H]2CCNC(=O)[C@H]2C1 1705904170 HJGLYGKSSGTDEE-KFWWJZLASA-N 436.538 -0.555 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1CC[C@H](CO)O1)[C@@H]1CCS(=O)(=O)C1 1722367508 LYFFTOLTWLAVRK-QXSJWSMHSA-N 437.522 -0.604 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1749600401 XRQKLDDTOXIYDX-OAHLLOKOSA-N 447.583 -0.146 30 10 IBEE N#CCS(=O)(=O)N1CC[C@@H](N2CCN(C(=O)[C@H]3CCc4ccccc4O3)C(=O)C2)C1 1856854344 DGJHCZRFDFCZSS-SJLPKXTDSA-N 432.502 -0.021 30 10 IBEE Cn1c(=O)c2c(ncn2CC(=O)NCC#CCOc2ccc3c(c2)OCO3)n(C)c1=O 90730867 ZDRQMEHFDDRPBP-UHFFFAOYSA-N 425.401 -0.639 30 10 IBEE N#Cc1ccc([C@H](O)C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1 780893683 CIZQLVIJHJZQFA-HOTGVXAUSA-N 427.504 -0.747 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)on2)CC1 1286482015 ZDPRHAHBACZYEQ-QGZVFWFLSA-N 449.537 -0.289 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[C@@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1358962081 JVWXBQJVOIDSIJ-XHSDSOJGSA-N 437.522 -0.339 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(C(=O)NC3CCCC3)C2)CC1 1471450497 BMLMYJYOMDQSIO-INIZCTEOSA-N 425.555 -0.038 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2[C@@H]2C[C@H]2CF)CC1 1748989905 RMADDGVIHXCGJX-ARFHVFGLSA-N 426.518 -0.103 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCSC1 1760521959 ITHGJDAGEXODIC-KGLIPLIRSA-N 444.583 -0.145 30 10 IBEE O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 261493008 WQCWELFQKXIPCN-SUNLWBBOSA-N 434.397 -0.122 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCCNS(=O)(=O)c2ccc(F)cc2F)CC1 442592532 KZYFKGFQGXWJDB-UHFFFAOYSA-N 445.492 -0.128 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc(CC)n2C[C@@]2(O)CCS(=O)(=O)C2)n1 1300681428 PAIULIZWIFDQKR-IBGZPJMESA-N 436.538 -0.127 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1300734628 ZHAUVMKRSICFSX-UONOGXRCSA-N 441.583 -0.189 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CC[C@H](CO)O2)CC1 1507739623 DNPRCFMGANCNIV-ZWKOTPCHSA-N 444.536 -0.094 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC1([S@](C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1689978032 KCBMFQOWINSVRQ-SUMNFNSASA-N 441.579 -0.046 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1740994460 OJLIZODFDUQIHR-AWEZNQCLSA-N 437.526 -0.785 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cnn(C)c2)CC1 1749669412 KGBCTYBKGVWANS-HNNXBMFYSA-N 448.553 -0.458 30 10 IBEE N#CCCN1CC[C@H](N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)C4CC4)C3)C(=O)C2)C1 1855097478 GDIJDLHDMOZLRZ-IRXDYDNUSA-N 437.566 -0.151 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)n1 2255621911 SJJUKJAXZGWWKQ-RYUDHWBXSA-N 437.306 -0.176 30 10 IBEE C=CCCOCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@@]1(OCC)CCOC1 1301261742 LCYXPQMKEOUMMG-HRAATJIYSA-N 448.524 -0.330 30 10 IBEE C=CCN(CCOC)c1nnc(CN2CCCC2=O)n1C[C@]1(O)CCS(=O)(=O)C1 1301425694 JOJUJXKIVMFEBY-GOSISDBHSA-N 427.527 -0.411 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCNC(=O)CC23CN(C(=O)OC(C)(C)C)C3)C1=O 1454279425 ORFKEAOTCYWNSB-UHFFFAOYSA-N 449.464 -0.699 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnccn3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1507723732 SFKQUQNSYBLLCK-MRXNPFEDSA-N 430.538 -0.228 30 10 IBEE C#CCSCCn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)N(C)C)CC1 1507752813 GQEQEWQKEFAZJH-UHFFFAOYSA-N 433.582 -0.023 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H]3CCCS(=O)(=O)[C@]3(C(F)(F)F)C2)C1=O 1586512884 WLNUZUKQYISPHO-ZUZCIYMTSA-N 437.396 -0.069 30 10 IBEE C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O)C1CC1 1595058869 WHHBSFCXCKOXLT-AWEZNQCLSA-N 433.556 -0.190 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1595543978 CXDVSWGZQDBPRJ-IAGOWNOFSA-N 431.541 -0.173 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(CC(=O)N3CCOCC3)cc2)CC1 1667807300 KCEZBUQCNBHTMS-UHFFFAOYSA-N 449.533 -0.295 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)COC)[C@H]1CCS(=O)(=O)C1 1689979460 BQHINQCGLIZKJU-ILXRZTDVSA-N 447.583 -0.203 30 10 IBEE COCCN(CCC#N)C(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 615256066 HFQFWKAQYKCEET-UHFFFAOYSA-N 437.522 -0.050 30 10 IBEE CCOC(=O)CON=C(C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1)c1cc[nH]n1 794085736 IBZUGIRGYBKZOC-UHFFFAOYSA-N 430.487 -0.966 30 10 IBEE C=C(Br)Cn1c([C@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286542048 QPHIYHIGFOLBJE-RYUDHWBXSA-N 425.287 -0.162 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1301482273 UCXBXLYCBZHNNQ-PXAZEXFGSA-N 441.514 -0.779 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cc(C)ccc2C)CC1 1455116623 ZQBRMBVCXALJNK-UHFFFAOYSA-N 442.563 -0.416 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(Cc3cccnc3)n2CCS(=O)(=O)NC)CC1 1690148712 QXZPYUFLMACJPG-UHFFFAOYSA-N 445.549 -0.221 30 10 IBEE C#CCN(c1nnc([C@H]2CCCOC2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1722365944 GJLXWBJGTBEEHT-GJZGRUSLSA-N 445.567 -0.652 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CCS(=O)(=O)C2)C1 1749630637 VDXFWYXKPKCDAJ-YOEHRIQHSA-N 445.567 -0.188 30 10 IBEE CCS(=O)(=O)N1CCN(CC#CCN2CCN(S(=O)(=O)CC)C[C@H]2C)[C@H](C)C1 561902861 ZDUKQULZOZRMTH-QZTJIDSGSA-N 434.628 -0.299 30 10 IBEE CCOC(=O)CON=C(C(=O)N1CCCN(S(=O)(=O)C2CC2)CC1)c1cc[nH]n1 802285550 DRDLFTYRSFVBHM-UHFFFAOYSA-N 427.483 -0.280 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CC2)CC1 1286478430 ASKBCCLILRQEJZ-HNNXBMFYSA-N 441.579 -0.487 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)COC)CC1 1301458120 OJDXYKNKYABGNK-CQSZACIVSA-N 428.515 -0.908 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN2CCOC[C@H]2C1 1690728966 BZWVLNKWUSYFLX-MRXNPFEDSA-N 438.554 -0.478 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)NCC)CC1 1722698302 CTSBEIGQRMKWSR-AWEZNQCLSA-N 439.542 -0.666 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C)O[C@]2(CCOC2)C1 1760515295 CLIMJIZJBPTSAE-QWQRMKEZSA-N 442.542 -0.425 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1760553447 CSPIZHLGTFJCCD-CHWSQXEVSA-N 433.556 -0.301 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(C(=O)COc3ccccc3)C2)CC1 1772520294 GNKZHDHEIOATDG-KRWDZBQOSA-N 449.533 -0.539 30 10 IBEE CSCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255286597 ZAKICGFSIJSCSF-LPUQOGTASA-N 449.569 -0.034 30 10 IBEE in-vitro COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)ccc1O 257372793 BQDDVTMGVMIQMR-FIICNIFDSA-N 431.409 -0.820 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccccc2F)CC1 1455115671 QOQXKYVTLRNUOW-ZDUSSCGKSA-N 432.499 -0.896 30 10 IBEE CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)N[C@@H](C#N)CO 1468042313 UVDBUEGDPWABCZ-GWCFXTLKSA-N 432.296 -0.017 30 10 IBEE N#Cc1cn(C2CN(C(=O)NC[C@H]3CN(Cc4ccncc4)CCO3)C2)c(=O)nc1O 1479069394 VYCWHBBZZOUVSJ-KRWDZBQOSA-N 425.449 -0.317 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1508143837 OYINVPXOZKTAEE-CQSZACIVSA-N 445.567 -0.375 30 10 IBEE CNC(=O)[C@H]1CN(c2nnc(CC(C)C)n2CCN/C(O)=C2\N=CC=CC2=O)CCO1 1517547944 SYLAHYGCKPBDGE-QFPXGYFVSA-N 431.497 -0.046 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CC(O)(CNC(=O)OC(C)(C)C)C1 2255699966 VSMFBVITKPTYAD-UHFFFAOYSA-N 437.306 -0.174 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2ncccn2)CC1 508940265 XOMAMVFIXJHTSU-OAHLLOKOSA-N 434.526 -0.086 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)NC)CC1 549263960 QUTRJDXVRMSSIU-AWEZNQCLSA-N 427.531 -0.352 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCSC1)[C@H]1CCS(=O)(=O)C1 1286379972 FNXZSAVFDXGMAV-KBXCAEBGSA-N 441.579 -0.089 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)CCOC 1300308276 OHPAOSPSNKVGNA-HDMKZQKVSA-N 429.543 -0.144 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2nncn2C)CC1 1359041186 PGCIXDNXODXARY-ZDUSSCGKSA-N 449.541 -0.969 30 10 IBEE C=C(C)Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1690292764 QILAGVUVHWYOAR-UHFFFAOYSA-N 445.524 -0.516 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCc2ccco2)CC1 1740696186 NVKCKSUEPARKPL-MRXNPFEDSA-N 446.533 -0.155 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1741802240 GXNUYPJIJFMETF-UKRRQHHQSA-N 439.542 -0.124 30 10 IBEE C=CCN1C[C@H](C(=O)N2C[C@@H](CN3CCN(S(=O)(=O)C(C)C)CC3)CC2=O)CC1=O 1856811339 KHNHWDDLESSLJT-IAGOWNOFSA-N 440.566 -0.248 30 10 IBEE CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1 589528066 JURAXKGSSMYKAD-CQSZACIVSA-N 429.524 -0.776 30 10 IBEE COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCN(O)C2=O)CC1 816693886 VDDDBCTXBLXEIZ-AWEZNQCLSA-N 425.463 -0.020 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1)[C@@H]1CCS(=O)(=O)C1 1116181142 IPZYBPITKPQNJP-CYBMUJFWSA-N 447.560 -0.689 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1300479843 SSIHVZJHYAOGPK-AWEZNQCLSA-N 445.567 -0.522 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1 1359056895 NMLMYSFULKCSNW-UONOGXRCSA-N 427.552 -0.502 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1C[C@@H](C)[C@@H](N2CCOCC2)C1 1359303173 GKQKEDVXKTVTQP-SJORKVTESA-N 431.541 -0.140 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C)c(S(=O)(=O)NC)c2)CC1 1666458235 XCLRRFJDAFIWCX-UHFFFAOYSA-N 429.524 -0.480 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(C)C)C(=O)C1 1749651222 PWJNEOTWBQIMDS-AWEZNQCLSA-N 441.558 -0.505 30 10 IBEE C#CCN(c1nnc([C@H]2CCCOC2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1760187427 JKRMHCNGWRAYPJ-GJZGRUSLSA-N 430.552 -0.157 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@H]1CCCO1 501994874 RBXOXNJNDAETJL-OAHLLOKOSA-N 431.518 -0.522 30 10 IBEE C[C@@H]1C2=C=C=C=C(O)[C-]2C(=O)C2=C(O)[C@]3(O)[C-](O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 585670146 HGFRDPVXSYARPW-IPJAVASBSA-N 442.424 -0.634 30 10 IBEE O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 1086463256 DNDNWOWHUWNBCK-CJEXOVAKSA-N 448.475 -0.624 30 10 IBEE N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)N3CCN4CCOC[C@@]4(CO)C3)C2=O)cc1 1156867221 RUBOKKBYIBXPPM-UTKZUKDTSA-N 427.461 -0.331 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCNS(=O)(=O)CC)CC1 1286485112 DEQPZULFPDSJAF-IRXDYDNUSA-N 440.570 -0.303 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1359299674 KVVLCQUSLPYWJN-LSDHHAIUSA-N 426.543 -0.056 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CC(=O)N4CCC3)CC1 1475620193 CBQZCPXQOUMXPW-UHFFFAOYSA-N 438.531 -0.704 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc2n1CCC2 1507651748 BLJYSRFFBURHEJ-HNNXBMFYSA-N 444.521 -0.730 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CSCc2cc(=O)n3ccsc3n2)CC1 1643372602 STZMDCRAUIIJDV-UHFFFAOYSA-N 441.560 -0.399 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)CC1 1650846064 IISPSHFXLUBPGP-IBGZPJMESA-N 449.508 -0.034 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](c2cccs2)N2CCOCC2)CC1 1673875557 CFPIBEXCTWSFEP-MRXNPFEDSA-N 441.579 -0.084 30 10 IBEE C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1705604569 OVIMVHNIBHAELB-HNNXBMFYSA-N 425.559 -0.488 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1286466883 KTVOVZBJCAFGIR-HNNXBMFYSA-N 425.511 -0.875 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1286477316 WWNBVLAHJRPRRF-UHFFFAOYSA-N 433.538 -0.627 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCN(C(C)C)C[C@H]2c2cnn(C)c2)CC1 1455114917 IOYXQLIMJVJHPB-MOPGFXCFSA-N 436.582 -0.154 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(Cn2ccnn2)CC1 1508090954 KPTAJYRPUSPNMA-MRXNPFEDSA-N 448.553 -0.010 30 10 IBEE C#CCCCn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NCCOC)CC1 1539084980 GUGHEMHKXIYLDN-UHFFFAOYSA-N 431.541 -0.188 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1539368926 DXYBWOASWPXGGM-HNNXBMFYSA-N 426.543 -0.157 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@H]1C 1540070838 AOLZRCLUBXEIAI-CVEARBPZSA-N 428.559 -0.046 30 10 IBEE C#C[C@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 1653852059 RHWXGKPZOPKWKD-INIZCTEOSA-N 435.502 -0.375 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2CCOC[C@@H]2C1 1690659359 QKHDOCLRXCEGLH-HNNXBMFYSA-N 426.481 -0.252 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN(C(=O)CN3CCOCC3)CC2)nnc1C(C)(C)C 1722703779 HWCGSXIPIKPVLB-UHFFFAOYSA-N 433.557 -0.141 30 10 IBEE CN(C)C(=O)[C@@H]1CCCN1CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C#N)C1 1729297753 CEBCEQFJZFRWIX-BBWFWOEESA-N 444.540 -0.099 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1748791324 RZNVTPWWTKYDBF-CYBMUJFWSA-N 431.540 -0.742 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cc(-n3ccnc3)cs2)c(=O)n1CC(N)=O 542217571 KJEAVPFXBNZVIE-UHFFFAOYSA-N 440.510 -0.552 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1300312355 YVFBYZGQJWJHSQ-QXSJWSMHSA-N 427.527 -0.391 30 10 IBEE COc1ccc([C@@]2(C)NC(=O)N(NC(=O)CN3CCN(C(=O)CC#N)CC3)C2=O)cc1 1653646406 SMGHYHLBTAPHIO-HXUWFJFHSA-N 428.449 -0.449 30 10 IBEE C=CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1)C1CC1 1690537972 ZBWMXSNLIIWQBU-MLGOLLRUSA-N 433.556 -0.407 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(N(C)C(C)=O)CC1 1690671321 TZSNQXKLRVGDOT-HNNXBMFYSA-N 438.554 -0.071 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCCS2(=O)=O)CCO1 1698492506 CUGDOJFIUITLQM-RBSFLKMASA-N 443.551 -0.124 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@H]1C 1722414118 VXVQAWIUHBLJSY-SJORKVTESA-N 440.570 -0.209 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCO[C@@H]2CCOC2)CC1 1722431367 OPVJBQXDGCJPNV-DLBZAZTESA-N 440.570 -0.161 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccncc2)c(=O)n1C[C@H]1CCCO1 603801118 YIKNWWILYSNDQV-MRXNPFEDSA-N 426.498 -0.154 30 10 IBEE CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N[C@H](CO)CN1CCOCC1 819636403 DPWJMSGQBSKZCT-RDJZCZTQSA-N 438.550 -0.051 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(OC)CCOC1)[C@H]1CCS(=O)(=O)C1 1286388732 BDNWDWLVKQZCNA-DOXZYTNZSA-N 437.522 -0.339 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccccc2CN2C(=O)CCC2=O)CC1 1310205438 XMRRYRZOFNGSSO-UHFFFAOYSA-N 433.490 -0.047 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCSC1 1507688767 DLFJULSAMQQWQM-YOEHRIQHSA-N 429.568 -0.062 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)NC)CC1 1508072469 QHHJFUOTFQISOE-UHFFFAOYSA-N 427.469 -0.311 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cn2cnc3c(oc4ccccc43)c2=O)CC1 1643372272 DGWYNKULOSIJFC-UHFFFAOYSA-N 429.458 -0.246 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cnnn2C)CC1 1749014414 JAXYMTCOBRPMQS-HNNXBMFYSA-N 446.537 -0.677 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1760116419 HENDQGGQLUBCPP-CABCVRRESA-N 427.527 -0.390 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760192521 JQJNBMNVNZVFIH-ZIAGYGMSSA-N 431.540 -0.695 30 10 IBEE CCCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCN1CCOCC1 763437245 NJFYUPRWFXYAJY-UHFFFAOYSA-N 443.573 0.000 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCC(=O)N2)n1 1507717674 XQWYKSKPBPRMRU-WBVHZDCISA-N 440.508 -0.010 30 10 IBEE C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)NCCOC)CC1 1540858201 LZEKBLRIZKDDKH-HNNXBMFYSA-N 426.543 -0.749 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1540868662 MZZXFUYCPLUWSA-INIZCTEOSA-N 426.481 -0.135 30 10 IBEE CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC(NS(C)(=O)=O)C1 1557532220 GDXUQBCAQHRRPN-AWEZNQCLSA-N 428.536 -0.100 30 10 IBEE C#CCN(c1nnc(-c2noc3c2COCC3)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1689988986 ZVVWHFLTBKJFJG-ZDUSSCGKSA-N 448.505 -0.279 30 10 IBEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC)[C@H]1CCS(=O)(=O)C1 1740627288 PCRVTVCXQYQNPS-GJZGRUSLSA-N 445.567 -0.352 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)C 1748670992 FWENTKBQXCIBPK-HUUCEWRRSA-N 426.543 -0.016 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@@](CC)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 111191230 NXLRDOCENZVYQE-UZLBHIALSA-N 432.502 -0.003 30 10 IBEE CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@@H](C)C1 477291056 LSRGWFFKLSAODQ-INIZCTEOSA-N 433.534 -0.056 30 10 IBEE C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CC[C@@](O)(C(N)=O)C3)nnc12 530544013 NIYZVUKVUYSZHN-IBGZPJMESA-N 428.474 -0.229 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1286780815 IJAOKWKCMDRLGG-OAHLLOKOSA-N 433.513 -0.454 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CCS(=O)(=O)CC2)nnc1[C@]1(OCC)CCOC1 1508149449 VFTHFYJPILIPGG-KRWDZBQOSA-N 448.567 -0.234 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCc2n[nH]c(C)n2)CC1 1539477612 SHJIXCQNOLERNA-OAHLLOKOSA-N 425.497 -0.136 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cc3c(cc2OC)CCCNC3=O)CC1 1654308750 OGYYAXLUZXWZLQ-UHFFFAOYSA-N 448.545 -0.183 30 10 IBEE CS(C)(=O)=NS(=O)(=O)N1CCN(CC#CCN2C(=O)c3ccccc3C2=O)CC1 1654452741 YUWKOFBGHUASJH-UHFFFAOYSA-N 438.531 -0.124 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)NC(C)C 1690047033 KSNYWGGSWOXNOY-INIZCTEOSA-N 441.579 -0.029 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)N2CCCC2)n1CC1(O)CCS(=O)(=O)CC1 1690092695 RQMWCCPTFIOSPC-UHFFFAOYSA-N 439.538 -0.460 30 10 IBEE CN1C[C@H]2CN(c3nnc(-c4ccc(C#N)cc4)n3CCNS(C)(=O)=O)CCN2C1=O 1696875626 DISSPSOOUFPGNM-INIZCTEOSA-N 444.521 -0.078 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](COC)OC 1722383466 IBOHBGATWSHIOO-HOTGVXAUSA-N 425.511 -0.655 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(C(N)=O)CCOCC1 1286466177 DPBVFTKQCNYCRP-HNNXBMFYSA-N 439.538 -0.452 30 10 IBEE C=CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1)C1CC1 1301327776 XBLADANBMJREKQ-CRAIPNDOSA-N 427.527 -0.083 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C)O[C@@H](COC)C1 1301478679 OAPWAIUXBDLRJZ-HZSPNIEDSA-N 430.531 -0.569 30 10 IBEE CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC(O)(c2cnnn2C)C1 1455149449 ONWXNZLJRCZBTK-CQSZACIVSA-N 432.506 -0.002 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC=CCC1 1722727119 GAOKXOVFOFJQQI-HNNXBMFYSA-N 445.567 -0.022 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1748732190 VLEOKVJRYCIDPA-ZDUSSCGKSA-N 437.526 -0.178 30 10 IBEE CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN3CCOC[C@@H]3C2)cc1 755425225 SMPKWXQXDHJNRD-NLFAIWHDSA-N 449.533 -0.019 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)CC1 1194096714 MERHQMMZHYAGKK-UHFFFAOYSA-N 435.911 -0.100 30 10 IBEE C#CCN(CC#C)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCS(=O)(=O)NC 1286404688 WENTXNWGACJVTJ-UHFFFAOYSA-N 425.478 -0.457 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1288525845 QTKGKAHOXNUCFY-QKPAOTATSA-N 442.542 -0.111 30 10 IBEE C#CCCCn1c(CNC(=O)c2cccs2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1300421649 NBZZUQCYFSYVFS-CQSZACIVSA-N 441.517 -0.170 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cnnn2C)CC1 1359041413 VXIQOMLCRCJHOC-ZDUSSCGKSA-N 449.541 -0.969 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1508059535 XGXHPNBLXCUOSE-KBPBESRZSA-N 425.515 -0.647 30 10 IBEE CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1652521872 YHGAKZJNTLPHGZ-KSMMKXTCSA-N 440.522 -0.101 30 10 IBEE C=CCS(=O)(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCNC(=O)C1 1690728953 BSDAYKNOAMDSSQ-UHFFFAOYSA-N 438.535 -0.193 30 10 IBEE C=CCN([C@@H]1CCN(C)C1=O)[C@@H]1CCCN(C(=O)C2CN(S(=O)(=O)C3CC3)C2)C1=O 1853682180 IZPRHQVDZSHAMF-IAGOWNOFSA-N 438.550 -0.353 30 10 IBEE Cc1ccc(C(=O)N2CCN(c3nccn(C)c3=O)CC2)cc1S(=O)(=O)NCC#N 465237337 RUFPVQYUEUFZOS-UHFFFAOYSA-N 430.490 -0.147 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)OC)CC1 508826997 KOPMEOYKQWUNAN-AWEZNQCLSA-N 428.515 -0.908 30 10 IBEE C=CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1)C1CC1 1286737434 MEQHMGWLMYKBBK-GUYCJALGSA-N 430.552 -0.115 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(CS(C)(=O)=O)c2)CC1 1630872165 BBFVIEZQOJGYDV-UHFFFAOYSA-N 428.536 -0.474 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCC(=O)N2)CC1 1690152241 DBCLPGXSYWQPED-MRXNPFEDSA-N 427.509 -0.355 30 10 IBEE CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCNS(C)(=O)=O)CCOC1 1696095618 RGYDDAQHOJANIQ-RHSMWYFYSA-N 428.515 -0.402 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1705725769 QHDANVPBGWBWSG-GJZGRUSLSA-N 439.542 -0.257 30 10 IBEE C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1760525976 ZHNIEJPBOOFGIX-UHFFFAOYSA-N 438.536 -0.033 30 10 IBEE CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCN([C@@H]2CCN(CCCC#N)C2)CC1=O 1857143352 BEGYUKPPYRKBQH-SJORKVTESA-N 425.555 -0.151 30 10 IBEE CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@@H]2SC1 256015214 ZDMZWMRTKADQNC-ZANVPECISA-N 441.447 -0.711 30 10 IBEE CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 561043554 AQBRZOYRVDDWHN-SFHVURJKSA-N 441.536 -0.339 30 10 IBEE CC(C)n1cc(C=NNc2nnc(Sc3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)n2N)cn1 1084124466 HLXJEDGYDFCEKB-UHFFFAOYSA-N 444.485 -0.360 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)C1CC1 1300671617 LTGBTAJKWBCBFL-LPHOPBHVSA-N 441.554 -0.142 30 10 IBEE CS(=O)(=O)N1CCN(c2nnc(CC3CC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1302480394 RPVFFFBBTJUUPK-ZCXUNETKSA-N 449.537 -0.161 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1359299673 KVVLCQUSLPYWJN-GJZGRUSLSA-N 426.543 -0.056 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(C)CN(C3CC3)C2=O)CC1 1539432137 XZZDNCQCARHCES-FOIQADDNSA-N 449.581 -0.346 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCc1ccn(C)n1)[C@@H]1CCS(=O)(=O)C1 1588053277 CAYJQVDROZKOJL-HZPDHXFCSA-N 431.522 -0.168 30 10 IBEE C=CCN1CC[C@H](N(C)C(=O)c2cc(S(=O)(=O)NCC(N)=O)ccc2Cl)C1=O 1626245965 FGIYTGCIBJPNEK-AWEZNQCLSA-N 428.898 -0.038 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1705566019 LKHDRGLFWBTTJE-FUHIMQAGSA-N 437.566 -0.135 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1722366852 TZGVFAURUVZLOK-KKUMJFAQSA-N 445.567 -0.306 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)NCC(F)(F)F 1722429264 PBQXANZDUOXKBD-LBPRGKRZSA-N 437.444 -0.055 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCNS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1748816974 BSRHYULDVDLEGX-HUUCEWRRSA-N 445.567 -0.652 30 10 IBEE COCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1749674848 XTXBRCHDEXQAOJ-HUUCEWRRSA-N 428.515 -0.234 30 10 IBEE C#CCn1ccc(CN(CCOC)C(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)n1 788818929 CHAFZKCPZOCRBJ-UHFFFAOYSA-N 427.465 -0.671 30 10 IBEE Cc1ccc(CN2CCCN(C(=O)Cn3c(=O)c(C#N)cn(CCO)c3=O)CC2)cc1 1166524665 UIZZMSYISMDTFN-UHFFFAOYSA-N 425.489 -0.083 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)NC(C)C)c2)CC1 1175515389 ZPOZEBHWONHXNM-UHFFFAOYSA-N 446.526 -0.262 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCOCCN(C)C)[C@@H]1CCS(=O)(=O)C1 1300494995 AZANRPZKMLKBFQ-DLBZAZTESA-N 425.555 -0.013 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)NC)CC1 1301568547 USPHVDIFHGFOSM-UHFFFAOYSA-N 427.531 -0.522 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1507631981 WDIKOBKECJZBBO-KUHUBIRLSA-N 429.506 -0.160 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@](C)(O)CCOC)CC1 1705648017 OZKYZPQXDHXPJT-IIBYNOLFSA-N 432.525 -0.018 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccccn1 1705904199 IHPSXNUDNRHYLW-MRXNPFEDSA-N 449.537 -0.055 30 10 IBEE C=CCNC(=O)Cn1c(N2CC[C@@H](S(C)(=O)=O)C2)nnc1[C@]1(OCC)CCOC1 1722704208 QMHMLRYFMQVUPN-KDOFPFPSSA-N 427.527 -0.144 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@H]2C1 1760154808 JFJSAUBMAVWSTC-HUUCEWRRSA-N 438.510 -0.335 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(C)COC1)[C@H]1CCS(=O)(=O)C1 1760181778 BNDJYZKARGCOAZ-KBPBESRZSA-N 445.567 -0.449 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)[C@H](C)C1 1760522337 RBXURQLOUGBOHR-HZPDHXFCSA-N 440.570 -0.361 30 10 IBEE C#CCN1CCN(C(=O)CN2CCN([C@@H]3CCCN(c4cc(C)nn4C)C3=O)CC2)CC1 780567894 YOSXZHHKZDASEB-HXUWFJFHSA-N 441.580 -0.381 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CS[C@@H](C)C(=O)Nc2cc(C)on2)CC1 1175514765 HZTMUHRWKSIYGF-ZDUSSCGKSA-N 429.524 -0.345 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](O)[C@](O)(c2ccccc2)C(F)(F)F)CC1 1175515080 QWCNFENWCLBHSA-GOEBONIOSA-N 435.424 -0.591 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1286389193 GYKUDSYCLONWIJ-UONOGXRCSA-N 443.551 -0.709 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1286398847 RBQAVSBTUUEQEP-ZIAGYGMSSA-N 431.540 -0.695 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)C(C)C)CC1 1286778614 CHHXNGSRQUUZNB-AWEZNQCLSA-N 441.558 -0.505 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1300630777 FWZBMRRJZVJRJC-MAUKXSAKSA-N 426.543 -0.863 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](C)N2CCOCC2)CC1 1359029234 RUDUXQYFWCNQHV-DLBZAZTESA-N 439.586 -0.636 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)Cc2sc(CS(C)(=O)=O)nc2C)CC1 1584999976 HQTUUVLLOUGGLE-UHFFFAOYSA-N 426.564 -0.178 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(I)cn2)CC1 1636480126 MQZYDQXKWQRINM-UHFFFAOYSA-N 434.259 -0.088 30 10 IBEE C=CCn1cc(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)nn1 1662631769 PWUFYWCTAFLXSY-UHFFFAOYSA-N 427.508 -0.037 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)N=[S@@](=O)(c2ccccc2)N(C)C)CC1 1663954940 LUEVJZXOKIVVAY-MHZLTWQESA-N 427.552 -0.398 30 10 IBEE C=C[C@@H]1OCC[C@H]1NC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1682433284 SDKUQQCMORMGTQ-CVEARBPZSA-N 444.535 -0.307 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1C 1690205912 BUFKOTULDZTUMQ-KBXCAEBGSA-N 434.526 -0.220 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC1([S@@](C)=O)CC1)[C@H]1CCS(=O)(=O)C1 1705565887 KIUIPYGOEGDGEK-DYNSBWQTSA-N 439.563 -0.233 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@H](C(=O)NCCOC)CC[C@@H]1C 1705901594 QACFLJDMWUCUNT-XHSDSOJGSA-N 447.540 -0.101 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1722296498 QPKNUWUMHPPKEL-RYUDHWBXSA-N 434.469 -0.550 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1748812180 RMUWMXDKIUEZCQ-AWEZNQCLSA-N 440.551 -0.209 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1749022122 FNBNXWHWKZCCPM-CHWSQXEVSA-N 435.597 -0.122 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCCO2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1749670676 UORDLWZLBFUJIN-MRXNPFEDSA-N 447.540 -0.005 30 10 IBEE CCS(=O)(=O)NCCCn1c(CN2CCCC2=O)nnc1N1CCO[C@H](C#N)C1 1766721760 GOUZXVFIAISYSA-CQSZACIVSA-N 425.515 -0.541 30 10 IBEE CS(=O)(=O)N1CC(CNC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1 489469532 DIAYSJLEMDDXQV-UHFFFAOYSA-N 441.535 -0.534 30 10 IBEE Cn1nccc1C=c1sc(=C(C#N)C(=O)C2CCC2)n(CCNS(C)(=O)=O)c1=O 589159452 AYVPWKFGUICTHS-UHFFFAOYSA-N 435.531 -0.935 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1n[nH]c(C)n1 1358979044 BBICUZHSTGAZKI-HNNXBMFYSA-N 432.510 -0.647 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)NC3CCCC3)C2)CC1 1471450498 BMLMYJYOMDQSIO-MRXNPFEDSA-N 425.555 -0.038 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCC(=O)N2)n1CCNS(=O)(=O)Cc1ccon1 1539318284 PAQMAZHNJWQDAA-MRXNPFEDSA-N 445.505 -0.200 30 10 IBEE COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)N[C@H]2CCCN(O)C2=O)c1OC 1569675780 JJABTRUOCIUFQE-AWEZNQCLSA-N 443.478 -0.165 30 10 IBEE Cc1nnc(N2CCN(CC(=O)NC(C)C)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1612601317 CTVVSZXFCODWIM-HNENSFHCSA-N 430.513 -0.240 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1749600425 YCJZPCAKDXJIOK-OAHLLOKOSA-N 427.527 -0.322 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@@](C)(C(=O)NC)C1 1359334623 LWDSUMZFTPKMDI-LJQANCHMSA-N 438.554 -0.036 30 10 IBEE Cn1ncc(I)c1CNC(=O)NCCn1cc(C#N)c(O)nc1=O 1471163443 PONPLEDDYBPNDR-UHFFFAOYSA-N 443.205 -0.342 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 1471451480 UEUMCYGIGTVHPT-HNNXBMFYSA-N 448.501 -0.578 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1540869508 OZMVTRMZHXBSNK-GFCCVEGCSA-N 436.494 -0.069 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@@](C)=O)CC1 1740552652 OPVWLFJMBQKPBS-MDNHHPLHSA-N 429.568 -0.020 30 10 IBEE CCOc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)c1 254706001 TWEGSIZLJUEXBT-SCFUHWHPSA-N 446.420 -0.306 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCS(C)(=O)=O)c2=O)cn1 735068800 LPIFWQRAHOXLBB-UHFFFAOYSA-N 449.558 -0.657 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@]2(COC)CN(C(=O)OC(C)(C)C)CCO2)CC1 1157008735 BVRMYXIGUUVNQH-OAQYLSRUSA-N 438.525 -0.468 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1286295715 KHLPNELUDMMFQI-RLFYNMQTSA-N 426.543 -0.865 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@@H]2COCCO2)CC1 1286472927 XKMZCBPDLRKSFK-JKSUJKDBSA-N 426.543 -0.551 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1300312351 YVFBYZGQJWJHSQ-JONQDZQNSA-N 427.527 -0.391 30 10 IBEE C=CCN(CC=C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1540170278 MJBBTPBVRZDLAQ-WMLDXEAASA-N 430.552 -0.092 30 10 IBEE N#C[C@]12CN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)C[C@H]1CS(=O)(=O)C2 1558642772 CJHDEUWFTGWAJT-SCLBCKFNSA-N 436.515 -0.098 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1593635953 DFGYAHBRYQULLJ-KGLIPLIRSA-N 433.556 -0.190 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC1CC1 1705551060 FRSGZKCPBMRYBA-HNNXBMFYSA-N 445.567 -0.495 30 10 IBEE CS(=O)(=O)NCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1 1712713392 YZKSZBZNROVKET-CQSZACIVSA-N 430.556 -0.141 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)NCC(F)(F)F)CC1 1740689429 WGVGREAUXPZXEV-UHFFFAOYSA-N 427.431 -0.052 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1760522298 QIASKSCUUJOGHW-FZKQIMNGSA-N 438.510 -0.487 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@@H]3C[C@@H]12 257452134 JCSGAUKCDAVARS-DDDTXKBSSA-N 430.413 -0.389 30 10 IBEE C#C[C@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)[C@@H]1CCCO1 773800819 WDGZEYCBVNVGKI-ROUUACIJSA-N 434.518 -0.142 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)NCC1CC1)[C@H]1CCS(=O)(=O)C1 1300492254 MDDWGUXPYRKXGQ-GJZGRUSLSA-N 434.522 -0.618 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(COCC)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1359047715 QSKOIOFZZSNMMU-HNNXBMFYSA-N 431.497 -0.231 30 10 IBEE CC(=O)N1CCN(c2nnc([C@H]3CCOC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1359390891 MDZBEUDIIUQBKD-UHHPSXQGSA-N 429.481 -0.023 30 10 IBEE C#CC1(O)CN(CC(=O)N(CCOC)c2c(O)nc(=O)n(Cc3ccccc3)c2N)C1 1460901651 MYSHOHCCHOVXEP-UHFFFAOYSA-N 427.461 -0.761 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1507630682 FLMSTMLLLDYLSC-AWEZNQCLSA-N 426.524 -0.650 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)CC#N)ccc2F)CC1 1632965560 AWXJAIYXCHCLOL-UHFFFAOYSA-N 428.467 -0.652 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCS(=O)(=O)CC1 1705938107 MZVMGTCPNHUXPF-UHFFFAOYSA-N 431.540 -0.764 30 10 IBEE C=C(Br)Cn1c(-c2cnccn2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740742531 SXUAGCJTYRAUMI-NSHDSACASA-N 433.270 -0.209 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CC1(S(C)(=O)=O)CC1)[C@H]1CCS(=O)(=O)C1 1748818219 XQGKPUMORABFAH-GJZGRUSLSA-N 442.563 -0.014 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CC[C@H](C(N)=O)C1 1760558943 GFCOHBSWWIJWNL-KKUMJFAQSA-N 427.527 -0.086 30 10 IBEE C[C@H](CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)S(N)(=O)=O 2282836523 LIBDGTNECUQZPS-SECBINFHSA-N 425.363 -0.461 30 10 IBEE N#CC(C(=O)N1CCCC1)=c1sc(=Cc2cscn2)c(=O)n1CCN1CCOCC1 497577949 BPBPXUYLLUOHCJ-UHFFFAOYSA-N 445.570 -0.176 30 10 IBEE C[C@H](CC(=O)N1CCN(c2nccn(C)c2=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21 744679193 PCJQZFRRUSOIGQ-CQSZACIVSA-N 444.517 -0.054 30 10 IBEE CN1C2(CCC2)COC[C@]1(CO)CNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 1470227327 ZFLKUMWEUTXFKT-HXUWFJFHSA-N 436.534 -0.153 30 10 IBEE C=C(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)NCCOC)CC1 1507831852 GWCJXWYACZHVEO-INIZCTEOSA-N 440.570 -0.359 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2ncccn2)CC1 1595466173 FWWZJKZJXKSERF-UHFFFAOYSA-N 425.497 -0.067 30 10 IBEE C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cnn(C)c1I 1653703597 MJPQDAAZTVJNLP-SECBINFHSA-N 443.288 -0.164 30 10 IBEE C#CCN(c1nnc(COCC)n1C[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1722371309 VFJTUPVWYKEKJL-LSDHHAIUSA-N 430.552 -0.124 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1740782295 LOJRIFRUQBDETC-KGLIPLIRSA-N 433.556 -0.190 30 10 IBEE CC(=O)N1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C[C@@H](C)C#N)CC1 1741056269 FLCJBOYAPDRICH-GJZGRUSLSA-N 440.574 -0.352 30 10 IBEE CC1(C)C(=O)N(C(=O)[C@H]2CN3CCN2CC3)CCN1S(=O)(=O)c1ccc(C#N)cc1 1854515171 CBUGPTGPGHYSSP-QGZVFWFLSA-N 431.518 -0.304 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCOCCCNC(=O)OC(C)(C)C)CC1 1313123839 YCQLBTZTWRISDV-UHFFFAOYSA-N 447.558 -0.287 30 10 IBEE C#CCSCCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1359048650 XXJSCTDHDBUSCB-AWEZNQCLSA-N 431.522 -0.973 30 10 IBEE C#CCNS(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])CC1 1652161924 BNIPEOXUYNPMQM-UHFFFAOYSA-N 431.496 -0.565 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1689852456 FMNWDSFCVMYQBI-ZIAGYGMSSA-N 448.571 -0.992 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@@H]2C1 1705653578 LCRISRKWYHCCTP-OLZOCXBDSA-N 428.540 -0.105 30 10 IBEE CNC(=O)N1CCN(c2nnc([C@@H]3CCOC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1711411080 CUJLKYWQYZMBFJ-OHTQGHCMSA-N 444.496 -0.230 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1748991085 PVZNRIXDSZSKJF-MEUCICPISA-N 438.492 -0.489 30 10 IBEE C=CCN1C[C@H](C(=O)N2CC[C@H](N3CCN(S(=O)(=O)C(C)C)CC3)C2=O)CC1=O 1855814306 LEQIQROJJGIWTP-CVEARBPZSA-N 426.539 -0.496 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)N(C)C)[C@H]1CCS(=O)(=O)C1 1300495962 LTGRWGUULUCWFT-XHSDSOJGSA-N 443.595 -0.243 30 10 IBEE N#Cc1cn(CCNC(=O)[C@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)c(=O)nc1O 1301210844 FOKWMJGWOKGWNY-HUUCEWRRSA-N 431.449 -0.081 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)OC)[C@H]1CCS(=O)(=O)C1 1507633425 SHDOSOIGVWTZKT-ZNMIVQPWSA-N 430.552 -0.158 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)Cc2ccc(C(=O)OCC)cc2)CC1 1656637306 FSRIJRMRZMRWDS-UHFFFAOYSA-N 429.520 -0.222 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@H](C)C(=O)NC 1705936539 SQPIYFHMUOOSNO-KBPBESRZSA-N 447.583 -0.401 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@](C)(O)CCOC)[C@H]1CCS(=O)(=O)C1 1722366340 HSVAEGYVHXUGOW-DOXZYTNZSA-N 439.538 -0.357 30 10 IBEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CN(C)CCO 1870429194 XKGBUIHDWOJIBV-UHFFFAOYSA-N 441.492 -0.048 30 10 IBEE C[C@H]1CN(S(=O)(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3C#N)CC2)C[C@H](C)O1 742177144 YMQKQXBJNXDMKR-KBPBESRZSA-N 443.551 -0.318 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C3(C(=O)OC)CC3)cc2)CC1 1194096767 MVOIJZYZQBZIPB-UHFFFAOYSA-N 441.531 -0.335 30 10 IBEE C#CCN(CC#C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CCS(=O)(=O)NC 1286400953 HPGJKIAIUFRHFB-UHFFFAOYSA-N 435.531 -0.029 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)OC)[C@H]1CCS(=O)(=O)C1 1300482354 DZWZIICTNIDNCG-IHRRRGAJSA-N 433.556 -0.450 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1705902841 KPKGEVBXSUHUSQ-AWEZNQCLSA-N 426.543 -0.056 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1C[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1748817998 ULNXWSQIGIRGRZ-ARFHVFGLSA-N 442.563 -0.157 30 10 IBEE N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccnn2-c2ccccc2)c(=O)n1CC(N)=O 574634134 IPJFZUUGZAPRJX-UHFFFAOYSA-N 434.481 -0.638 30 10 IBEE C#CCC(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 725432572 LOUWUAQCVQNKNQ-UHFFFAOYSA-N 428.438 -0.810 30 10 IBEE C#CCCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1358918853 JDMOXVWBQNAAIK-UHFFFAOYSA-N 445.524 -0.663 30 10 IBEE CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1554503159 ACMDQRBXCHLXDK-MRXNPFEDSA-N 444.521 -0.078 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1 1635971298 PHJUYBHIPIYPSK-HNNXBMFYSA-N 445.542 -0.583 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2C)CC1 1644282086 SSZWVDPKSADXHM-UHFFFAOYSA-N 446.489 -0.428 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1740959902 GZMWATHQGNCENK-INIZCTEOSA-N 447.540 -0.353 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1760522299 QIASKSCUUJOGHW-SCLBCKFNSA-N 438.510 -0.487 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1508081438 ZJNRXWOLEHHDNA-INIZCTEOSA-N 428.497 -0.192 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@H](C)N2CCN(C(=O)OC(C)(C)C)CC2=O)CC1 1556504295 RDUYMXCRJFYSHX-MRXNPFEDSA-N 435.525 -0.652 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@](C)(O)CCOC)CC1 1588811116 ACHSMCNYVYBIEP-LPHOPBHVSA-N 425.555 -0.277 30 10 IBEE C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN3[C@H](CNS3(=O)=O)C2)cc1 1622886397 DUASUJZIXMZSEO-CQSZACIVSA-N 429.524 -0.141 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@]12COCCN1C(=O)COC2 1648919538 GGFFRVFNJHFCHH-IBGZPJMESA-N 436.490 -0.751 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccncc2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1740962241 WTOFUUFKEKUMPM-UHFFFAOYSA-N 438.536 -0.033 30 10 IBEE C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]3C[C@@H]12 504768823 OLTZZXRGVSYTGW-AKZCURDRSA-N 427.538 -0.332 30 10 IBEE biogenic C#CCN(C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@H]1CCS(=O)(=O)C1 1341713714 JNIALNFOCBGUKV-KRWDZBQOSA-N 432.502 -0.410 30 10 IBEE Cn1ccn2c(CCNC(=O)N[C@H]3CCN(Cc4ccc(C#N)cc4)C3=O)nnc2c1=O 1680778959 PECZRSVYRQMEFZ-INIZCTEOSA-N 434.460 -0.058 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCn1ccnn1 1748858091 MCLMDICRMSFIJE-INIZCTEOSA-N 432.510 -0.634 30 10 IBEE CSCC[C@@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CCO)CC1 1869929466 HSHLDXIUUFAHAX-OAHLLOKOSA-N 426.564 -0.017 30 10 IBEE Nc1ncnc2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 1757146 PXGWMPANXMXQTA-SRNKZFPASA-N 430.381 -0.626 30 10 IBEE CN1CCC[C@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@H]3CCCN3C)CC2)CC1 551700146 YJOHMWWMMWWKEM-SZPZYZBQSA-N 444.624 -0.533 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NN3CCS(=O)(=O)CC3)CC2)cc1 1167259841 HZTVQEGLMYVJHT-UHFFFAOYSA-N 426.520 -0.279 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1540869662 TYHMFQIBFZIIOG-STQMWFEESA-N 425.515 -0.999 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(C#N)cc3)C[C@@H]12 1640673543 CRUJTVRJMTWCKU-CAPXZKIUSA-N 427.504 -0.505 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N=[S@@](C)(=O)c2ccccc2F)CC1 1665178964 IGZZHLRBOXYOTE-VWLOTQADSA-N 438.528 -0.388 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCNC(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 1689987776 BYPVKRFVSNMOBN-GJZGRUSLSA-N 436.538 -0.372 30 10 IBEE N#C[C@@]1(F)CCN(c2nnc(C(=O)N3CCCC3)n2CC2(O)CCS(=O)(=O)CC2)C1 1731178129 GRHCSFXMOAQRSH-KRWDZBQOSA-N 440.501 -0.104 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760518830 IXQFKRHSKQQVBY-INIZCTEOSA-N 434.460 -0.734 30 10 IBEE O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O 59207366 QMVODIKHHIRSGI-RWGOFXMDSA-N 434.397 -0.122 30 10 IBEE biogenic,in-vitro C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1300479661 REXBCISMOXFPML-AUUYWEPGSA-N 436.538 -0.479 30 10 IBEE C=C(C)COCCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1300997083 PCEUOSGDXRIHNX-OAHLLOKOSA-N 431.497 -0.860 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccccc2CN2CCOCC2)CC1 1467969703 ZSUWNCIUBHWJAG-UHFFFAOYSA-N 435.550 -0.186 30 10 IBEE Cc1ccccc1CN1CCN(C(=O)Cn2c(=O)c(C#N)c(C)n(CCO)c2=O)CC1 1473077087 GVTXXPWGIOHOCK-UHFFFAOYSA-N 425.489 -0.165 30 10 IBEE C#CCN(C(=O)[C@H](CC(N)=O)NC(=O)c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 1542211131 MDYMDCRUIJAKRD-WFASDCNBSA-N 425.894 -0.037 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2nc(C)c(C(=O)OCC)s2)CC1 1564236013 JIUDGKYUKMGRBM-UHFFFAOYSA-N 429.524 -0.077 30 10 IBEE Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)NCC#CCO)CC1 1683601897 CRVWIOSORXVYBJ-UHFFFAOYSA-N 429.520 -0.590 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CCCn2cnnn2)CC1 1740708688 ZDSOMCAAEQQERL-UHFFFAOYSA-N 440.512 -0.557 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCNC(=O)c2cc[nH]n2)CC1 1748994063 ABLSFKXWVHBDSW-UHFFFAOYSA-N 425.497 -0.691 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](Cn2cccn2)C1 1760522027 KGWDSNJPPNVDCE-CVEARBPZSA-N 449.537 -0.416 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@H]1CCCN(C(=O)C2CN(S(=O)(=O)C3CC3)C2)C1=O 1853682181 IZPRHQVDZSHAMF-IRXDYDNUSA-N 438.550 -0.353 30 10 IBEE CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@@H](C)O)C[C@H]1C)C2=O 148688987 MPJBVZKNLCGQHF-CDPDMYQNSA-N 441.477 -0.254 30 10 IBEE biogenic C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCC(NS(=O)(=O)CC)CC1 1286786906 LRNIXLVPIVIGHR-UHFFFAOYSA-N 434.526 -0.055 30 10 IBEE COCCO[C@@H](C)c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCN(C(C)=O)CC1 1302100462 YXSBOQUPLWRNRD-FUHWJXTLSA-N 435.529 -0.105 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1507733330 UPJCDYWHPAQRDI-ULQDDVLXSA-N 445.524 -0.255 30 10 IBEE C[C@H](CC(=O)N1CCO[C@@]2(CCS(=O)(=O)C2)C1)/N=C1/NS(=O)(=O)c2ccccc21 1643616636 PFPKHARXFZWPON-ACJLOTCBSA-N 441.531 -0.080 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1 1667562621 VAZDQAKDBDFDHL-UHFFFAOYSA-N 443.551 -0.138 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2cnc3c(Cl)cnn3c2)CC1 1673020640 VDZOIBAZUMUDHF-UHFFFAOYSA-N 425.902 -0.280 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCOC1)[C@H]1CCS(=O)(=O)C1 1760182740 LOUHASOJMYDEDA-ZNMIVQPWSA-N 445.567 -0.449 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1760522030 KGWDSNJPPNVDCE-JKSUJKDBSA-N 449.537 -0.416 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)Nc2cnn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c2)CC1 476071661 KZIVZVRRFXHQNM-CALCHBBNSA-N 447.540 -0.029 30 10 IBEE N#C[C@@H]1CN(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CCN1C1CC1 732673840 HFLFQJQKJNGKHK-GOSISDBHSA-N 447.565 -0.085 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCC(=O)N1CCOCC1 1300557702 VMQQDFRXYZRGDN-MRXNPFEDSA-N 436.538 -0.400 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1ncn(C)n1)[C@@H]1CCS(=O)(=O)C1 1507622896 OKIFSTCZQDGFHO-CQSZACIVSA-N 432.510 -0.682 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)OC)[C@@H]1CCS(=O)(=O)C1 1507633420 SHDOSOIGVWTZKT-RBSFLKMASA-N 430.552 -0.158 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccn(C)n1 1507654173 XDZPIFZFNGRZLU-QGZVFWFLSA-N 431.522 -0.340 30 10 IBEE C#CCN(c1nnc(COCC)n1CCNC(=O)c1cc[nH]n1)[C@@H]1CCS(=O)(=O)C1 1539231468 SMUKGHVWLWXJKT-CQSZACIVSA-N 435.510 -0.406 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NC 1539267240 YDFHZHSLOGAYGW-OAHLLOKOSA-N 436.538 -0.544 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N(CC)CC)CC1 1760521166 LKHJJZVTVACSSD-MRXNPFEDSA-N 446.556 -0.478 30 10 IBEE C[C@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCN1CCO 426493706 DKFROSVQBHYLNY-KRWDZBQOSA-N 435.550 -0.610 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)s2)c(=O)n1CCN1CCOCC1 531654808 HWDDBZMOBDEVSE-UHFFFAOYSA-N 434.543 -0.439 30 10 IBEE CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 561705358 XGPNERPHUJOPRC-OAHLLOKOSA-N 443.551 -0.121 30 10 IBEE CCOc1ccc(/C=N/Nc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1O 607731479 JNCRHPSBJBTLRV-PMBDUVHBSA-N 446.420 -0.306 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1359300991 OJEDJSUOEXDXHW-CHWSQXEVSA-N 433.556 -0.648 30 10 IBEE CS(=O)(=O)CCOCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1 1555809867 SNDYVWCBYVTARO-BBRMVZONSA-N 449.530 -0.317 30 10 IBEE N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)CCN1CCN(C(=O)[C@@H]2CCCO2)CC1 1587068026 HCKPPBZZIQDFGV-INIZCTEOSA-N 431.497 -0.230 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1588054272 MUYOULAIROTGIW-LSDHHAIUSA-N 430.552 -0.157 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2C(=O)OC)CC1 1671159201 PQQKYOXCFDDTBJ-UHFFFAOYSA-N 435.911 -0.100 30 10 IBEE C=CCNC(=O)Cn1c(N2CC[C@@H](S(C)(=O)=O)C2)nnc1[C@@]1(OCC)CCOC1 1722704224 QMHMLRYFMQVUPN-RDTXWAMCSA-N 427.527 -0.144 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC[C@@H]1C 1749669125 HSLTUPPGPTWSMN-UONOGXRCSA-N 444.583 -0.145 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(CC(=O)N(C)C)CC1 1760526504 PJJLQXSCMBZBJO-UHFFFAOYSA-N 443.556 -0.348 30 10 IBEE N#CCS(=O)(=O)N1CC[C@H](N2CCN(C(=O)[C@H]3COc4ccccc4C3)C(=O)C2)C1 1856873880 QVRVRGMMIXGIOJ-SJORKVTESA-N 432.502 -0.164 30 10 IBEE C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)/C(=N\O)[C@@H]3C[C@@H]21 77287076 UJHBJUMHPXMDRG-FWVQWWKPSA-N 430.369 -0.314 30 10 IBEE in-vitro Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 254760256 VGDHNEMIDQJOIQ-QZDOHJIMSA-N 430.381 -0.626 30 10 IBEE Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C[C@@H]2CCCO2)c1=O 502006145 SOZYHLAKAOBOJX-HNNXBMFYSA-N 429.502 -0.816 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CNC(C)=O)C1 1286787559 HEWIGOFOCFEWKU-CVEARBPZSA-N 438.554 -0.165 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC[C@@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1358955960 XOZFJGXBAOSFPE-HZPDHXFCSA-N 439.538 -0.152 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](OCCOC)C1 1540871461 MDPIYJCREQVODN-LSDHHAIUSA-N 427.527 -0.276 30 10 IBEE CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCNS(=O)(=O)CC)CCOC1 1547919262 LUFDPCLKJIYCBH-MAUKXSAKSA-N 442.542 -0.012 30 10 IBEE Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC[C@@H](O3)[C@H](NCCCN3CCOCC3)[C@@H]2O)cc1 1565531495 KIPZUOHRYRCMSU-CXQPBAHBSA-N 442.534 -0.135 30 10 IBEE Cc1ccc(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@@H]32)cc1S(=O)(=O)NCC#N 1637634983 HJUDZESOCIXPEW-GOEBONIOSA-N 427.504 -0.175 30 10 IBEE COC(=O)C[C@H]1CS(=O)(=O)CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 1643358744 KGDRXKWUKJWSCU-HNNXBMFYSA-N 428.488 -0.338 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2([S@@](C)=O)CC2)CC1 1690112052 OWEZZDSTYLIIJF-LOKFHWFJSA-N 428.584 -0.445 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H]([C@H]2CCCO2)C1 1690670833 JYHYTWSPGATJPI-BZUAXINKSA-N 439.538 -0.133 30 10 IBEE CS(=O)(=O)N1CC[C@@H](Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)C1 1731009646 BQPXCTQNKJWBSJ-CABCVRRESA-N 437.526 -0.589 30 10 IBEE O=C1C=CC=N/C1=C(/O)NCCn1c(CN2CCCC2=O)nnc1N1CCS(=O)CC1 1731218661 LQAYTBKYPLLBJY-ISLYRVAYSA-N 447.521 -0.504 30 10 IBEE C=CCN(CC=C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1749560575 RAQGHFBKHQNZQU-BBRMVZONSA-N 433.556 -0.384 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2ccc[nH]2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760552557 SBEIZOVJSJKVGC-ZDUSSCGKSA-N 433.494 -0.979 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1760556138 VSRPEYSLYDSNGL-HZSPNIEDSA-N 438.510 -0.235 30 10 IBEE C[C@H](CCC#N)N1CC[C@H](N2CCN(C(=O)C3CN(S(=O)(=O)C4CC4)C3)C(=O)C2)C1 1855009374 ZHXXYSVHUSMFFJ-WBVHZDCISA-N 437.566 -0.152 30 10 IBEE CSCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255232475 MEFPHTVXBPLRLX-ZMHPAJMFSA-N 435.542 -0.424 30 10 IBEE in-vitro C=CCNC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)CC1 512597226 KLPJBHYQDHDKEQ-UHFFFAOYSA-N 435.550 -0.071 30 10 IBEE CN1CCn2c(CNC(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)nnc2C1=O 1176800998 PVZBCNYFKLCANY-UHFFFAOYSA-N 431.478 -0.501 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1286410512 ULGGPDSLVWKLIZ-ZDUSSCGKSA-N 444.464 -0.935 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](C(=O)OC)C1 1286820670 OXZQYRMTUWBMMP-ZIAGYGMSSA-N 446.551 -0.220 30 10 IBEE C=C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCNS(C)(=O)=O)CC1 1359165593 SCRUOZPJYIVLHW-AWEZNQCLSA-N 448.571 -0.683 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCOCC3)c(F)c2)CC1 1477512964 SXYUJUQZQZBSEX-UHFFFAOYSA-N 439.513 -0.043 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2CCOCC2)CC1 1690112541 ZYGYYZGJAUYGLT-KRWDZBQOSA-N 439.586 -0.634 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1690670916 LVNZYZSFYOPWEQ-KRWDZBQOSA-N 447.540 -0.935 30 10 IBEE C=CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1690746960 PDIAXBLQCSLUQA-CQSZACIVSA-N 444.583 -0.191 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)O[C@@H](C)C1 1705903980 BBPFELBCAQTAAF-KKUMJFAQSA-N 442.542 -0.473 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CC(=O)NCC(F)F)[C@H]1CCS(=O)(=O)C1 1722365985 GTOQODJKHCEVNO-STQMWFEESA-N 431.465 -0.210 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H]2[C@@H](COC)[C@@H]2C1 1749650713 FWLCWNMGCJVKMA-BYNSBNAKSA-N 426.543 -0.091 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC2(CC1)CNC(=O)C2 1749668762 DZJRJHIFWBYLLJ-CQSZACIVSA-N 436.538 -0.411 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1760548690 NAKMIRIFUPIGLZ-AWEZNQCLSA-N 439.542 -0.427 30 10 IBEE N#Cc1c(NC(=O)COc2nonc2CC(=O)N(CCO)CCO)sc2c1CCC2 1872637088 OQGZAGKNMXWINF-UHFFFAOYSA-N 435.462 -0.135 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1286592747 TWHPLEZJQLFNLJ-JKSUJKDBSA-N 442.542 -0.472 30 10 IBEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1540853902 VGTPUYAFPCNEHL-WCQYABFASA-N 425.515 -0.159 30 10 IBEE C#CCN(C(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 1597138989 SPYARLUERNFAED-UKRRQHHQSA-N 434.923 -0.372 30 10 IBEE Cc1ccccc1CN1CCC(NC(=O)Cn2c(=O)c(C#N)cn(CCO)c2=O)CC1 1644087903 XIUNWXSBGFGYPE-UHFFFAOYSA-N 425.489 -0.037 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCS(=O)(=O)c2ccccc2)CC1 1676342431 LSSIUUVIQKMIGS-UHFFFAOYSA-N 428.536 -0.355 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCCS2(=O)=O)CCO1 1698492500 CUGDOJFIUITLQM-KFWWJZLASA-N 443.551 -0.124 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC2CC2)CC1 1705524381 KYJMEAPVNHQAJF-HNNXBMFYSA-N 437.570 -0.298 30 10 IBEE Cn1ccnc(N2CCN(C(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)CC2)c1=O 465221468 DPSNPQKWJYGYSL-UHFFFAOYSA-N 430.490 -0.065 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1286785978 LHNVCZPVBGIGOX-HNNXBMFYSA-N 446.512 -0.894 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1cc(C)nn1C)[C@@H]1CCS(=O)(=O)C1 1300494128 YZNSHHQEWWLUAU-GDBMZVCRSA-N 431.522 -0.054 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)O[C@@H](COC)C1 1359300766 JXQYANORFMIXEF-RRFJBIMHSA-N 427.527 -0.278 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1540902008 XOGHUALJWWNFJZ-CQSZACIVSA-N 432.510 -0.108 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2Cc3cc(Br)cnc3NC2=O)C1=O 1646528218 ZKWOWSDYDVCFTC-JTQLQIEISA-N 436.222 -0.200 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)COC)[C@H]1CCS(=O)(=O)C1 1689979461 BQHINQCGLIZKJU-KKUMJFAQSA-N 447.583 -0.203 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1690714084 DMQLECDZLOVBED-CQSZACIVSA-N 445.567 -0.262 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1705900997 XADBJNOICHGXSQ-UHFFFAOYSA-N 434.526 -0.103 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1748791325 RZNVTPWWTKYDBF-ZDUSSCGKSA-N 431.540 -0.742 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1 1760514391 DIBLAYIBJCVMAI-OAHLLOKOSA-N 430.513 -0.143 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCC2(O)CN(C(=O)OC(C)(C)C)C2)n1 2255839020 OZPZAJFXSADJLN-UHFFFAOYSA-N 437.306 -0.174 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)CC(=O)N(C)C)cc2)CC1 460794618 ACCUYKIHWWANLL-UHFFFAOYSA-N 436.534 -0.392 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1507632343 ZHJLOLUTCJQILF-ZDUSSCGKSA-N 426.524 -0.551 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)CCOC)cc2)CC1 1632960644 LHELGXBUHZCNCK-UHFFFAOYSA-N 429.520 -0.668 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(/C=C\C(=O)OC)cc2)CC1 1665179449 OLVRKWQQIPVUNC-TWGQIWQCSA-N 427.504 -0.353 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N3CCN(C(=O)CN4C(=O)CCC4=O)CC3)cc2C1=O 515994139 DVFQUVQCNZYIMI-UHFFFAOYSA-N 438.440 -0.098 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)(C)C 1286375934 AQIGDIYMOYQGGJ-AWEZNQCLSA-N 426.543 -0.015 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](OC)C1 1286790573 GFZPYGGHCIUMCR-LSDHHAIUSA-N 442.542 -0.472 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCN(S(C)(=O)=O)C1 1300509950 ZWFGNXOCHLDLKM-CABCVRRESA-N 442.567 -0.757 30 10 IBEE CC(=O)NCCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1596702988 LEYIUIQXLHSGRN-QGZVFWFLSA-N 436.476 -0.510 30 10 IBEE C#CCN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1705604570 OVIMVHNIBHAELB-OAHLLOKOSA-N 425.559 -0.488 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN3C(=O)N(C)C[C@@H]3C2)nnc1[C@@]1(OCC)CCOC1 1722703853 JRMLPWPLNJIYOK-FOIQADDNSA-N 433.513 -0.212 30 10 IBEE CN(C)[C@@H]1C(=O)/C(=C(/N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@H]12 104032052 JYHCQVWYCGHXGP-XLGKIVDGSA-N 444.440 -0.371 30 10 IBEE N/N=C1\C(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 575627036 ARISLQJRTYVWME-GAKAXZSOSA-N 449.803 -0.351 30 10 IBEE in-vitro C#CCn1ccc(CN(CCOC)C(=O)N[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1 806034577 FZSOEKFTPGQIAH-MRXNPFEDSA-N 426.543 -0.055 30 10 IBEE N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3[C@H](CNS3(=O)=O)C2)CC1 1198059857 IXOSEHSWKGLRFQ-MSOLQXFVSA-N 436.513 -0.631 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1301589213 PFXFTWYSCXWYIC-LSDHHAIUSA-N 447.583 -0.099 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCNC(=O)c2cc[nH]n2)CC1 1359028293 NNQOGABRFQVFMS-UHFFFAOYSA-N 425.497 -0.578 30 10 IBEE COCCOCC(=O)NC1CCC(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)CC1 1558511531 URKKTRDDCYZRPM-WIUGKXBGSA-N 427.523 -0.279 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CC1 1644281807 MHDPNGDDQFGRAC-UHFFFAOYSA-N 426.520 -0.548 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCN2CCN(C(=O)OC(C)(C)C)CC2)CC1 1650846436 XCBRAQPRANAQMC-UHFFFAOYSA-N 443.570 -0.459 30 10 IBEE C=C(Br)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690228481 YDNRIZVGSGLZGT-QWRGUYRKSA-N 438.286 -0.715 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](CN2CCOCC2)C1 1760514892 NUOBRCXHRSXNDI-QGZVFWFLSA-N 431.541 -0.025 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CCN1CCOCC1 505660342 LFGZRXHQFLBZDF-UHFFFAOYSA-N 442.545 -0.911 30 10 IBEE CN(C)CCNC(=O)C[C@H]1S/C(=N/CCc2ccccn2)N(Cc2nnn(C)n2)C1=O 783007335 GFRYFGOZFHCMTO-GYKMOOBXSA-N 445.553 -0.284 30 10 IBEE CNS(=O)(=O)c1cc(NC(=O)CN2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)ccc1C 1308100335 MZOXXABNEYXZGW-GUYCJALGSA-N 426.520 -0.288 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H](COC)OC)[C@H]1CCS(=O)(=O)C1 1358955803 UHDSETZPWOGSGJ-GJZGRUSLSA-N 427.527 -0.296 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1508141120 LIDORJCMZKXTBK-LSDHHAIUSA-N 440.526 -0.829 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC(C#N)CC3)n2CCOCCCO)C1 1519562239 FMGOCMLDNVZKRR-INIZCTEOSA-N 442.542 -0.250 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1689932019 OWSOCEUQVBPJQP-CVEARBPZSA-N 436.538 -0.165 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1705495715 ULMJBGAWWSNJCU-GOEBONIOSA-N 436.542 -0.170 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2OCO[C@@H]2C1 1740987844 ZFQUPILEGDXUDX-RWMBFGLXSA-N 435.528 -0.949 30 10 IBEE C[C@H]1CN(C)C(=O)CN1c1nnc(COc2ccc(C#N)cc2)n1CCNS(C)(=O)=O 1752277573 DBGRDVFSXRIHEP-AWEZNQCLSA-N 447.521 -0.055 30 10 IBEE CNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@](C)(C#N)C1 1769330594 BDTHRQCFHWQXNC-KDOFPFPSSA-N 439.542 -0.123 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CC1(O)CCOCC1)[C@H]1CCS(=O)(=O)C1 1588049502 HIYGYMIXYBOSKD-HNNXBMFYSA-N 432.506 -0.097 30 10 IBEE CS(=O)(=O)NC[C@H]1COCCN1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 1659660650 UXRDOIOIMHOMCG-JKSUJKDBSA-N 441.579 -0.293 30 10 IBEE C#CCN(c1nnc([C@H](C)CC)n1C[C@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1689979816 HYDBHHJCJHYVQX-RVKKMQEKSA-N 444.579 -0.032 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1690669651 LFIWBNLDBORUMQ-STQMWFEESA-N 425.515 -0.951 30 10 IBEE C=CCS(=O)(=O)CCn1c(C)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1705930702 UERIQWPIAXBECA-INIZCTEOSA-N 447.583 -0.182 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)Nc2ccccn2)n1CC(=O)N1CCOCC1 1740678292 IKXMWZRFVASHDB-UHFFFAOYSA-N 427.465 -0.130 30 10 IBEE COCCN(CC(=O)N1C[C@@H](CN2CCC3(CC2)C[C@H]3C#N)CC1=O)S(C)(=O)=O 1857202665 WFARFNGVIBDKNZ-CVEARBPZSA-N 426.539 -0.105 30 10 IBEE CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCN3CCOC[C@H]3C2)c1 755424217 HLCYODBMWWWKFC-USCXLKSCSA-N 449.533 -0.019 30 10 IBEE O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 1086463258 DNDNWOWHUWNBCK-RERYEVQOSA-N 448.475 -0.624 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCNC(=O)C(C)C)CC1 1286490916 WWVISCULKXLMBS-MRXNPFEDSA-N 429.525 -0.033 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1300630317 ASGJIYGNNDHRTC-AWEZNQCLSA-N 445.567 -0.352 30 10 IBEE C#CC1(O)CN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 1620645790 IRBXQNCRFSKZKJ-UHFFFAOYSA-N 448.545 -0.074 30 10 IBEE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@H]2CCOC2)n1CCN/C(O)=C1/N=CC=CC1=O 1708150492 HITVSVPHBPIOID-BAEHRGANSA-N 429.481 -0.025 30 10 IBEE COCCN(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1 1712418936 DMAMKIUEVQGFRS-CVEARBPZSA-N 426.543 -0.123 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cccnn2)CC1 1749629790 FFFOKFUBZAHCRN-OAHLLOKOSA-N 434.526 -0.086 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](CNC(C)=O)C1 1749650900 JCKJBMFMKFQSOA-ZFWWWQNUSA-N 441.558 -0.457 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)Nc2cccc(CC(=O)N3CCN(C)CC3)c2)C1=O 471489735 WDSDIRJFTPWERO-UHFFFAOYSA-N 427.461 -0.082 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(c3c(F)cccc3F)C2=O)CC1 1230066527 BDWBDOBWJIZPKE-OAHLLOKOSA-N 441.460 -0.135 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1300806391 UFBSZQNUFYSRJL-SPYBWZPUSA-N 436.538 -0.118 30 10 IBEE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCCN(O)C3=O)ccc2F)CC1 1468452953 LNRHHHFLGMDWEX-OAHLLOKOSA-N 442.469 -0.212 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCCS1(=O)=O 1587989071 GLSLOVFVQYGVRS-HUUCEWRRSA-N 445.567 -0.352 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OCC(F)(F)F)nc2)CC1 1622498701 SARUZBQWDAFWHI-UHFFFAOYSA-N 442.441 -0.203 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnn(CCO[C@H]3CCCCO3)c2C)CC1 1643372361 HZKOPWCRHDZVMK-SFHVURJKSA-N 439.538 -0.040 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCOCCN(C)C(=O)OC(C)(C)C)CC1 1674545361 WWMRAZSLOAFQAR-UHFFFAOYSA-N 447.558 -0.335 30 10 IBEE C#CCN(CC#C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCNS(C)(=O)=O 1705580143 DUCPVVZLXQHFMM-UHFFFAOYSA-N 449.562 -0.140 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC(=O)N2CCOCC2)CC1 1760251559 CLBUEMFKKGFFSC-UHFFFAOYSA-N 438.492 -0.461 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2([S@](C)=O)CC2)CC1 1760258785 CFXLILHAPLXCMT-RXAIFQJESA-N 425.580 -0.154 30 10 IBEE Nc1ncnc2c1nc(NN=Cc1ccc3c(c1)OCO3)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 254414464 JSYUJLQOWRYIAA-MJFSBKNWSA-N 429.393 -0.805 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CCOC 1300308277 OHPAOSPSNKVGNA-MPGHIAIKSA-N 429.543 -0.144 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(CC)CC)n2Cc2nnn(C)n2)CC1 1359040176 KQYHRNXSQPZJRZ-UHFFFAOYSA-N 442.528 -0.266 30 10 IBEE CNC(=O)N1CCN(c2nnc([C@H]3CCOC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1711411079 CUJLKYWQYZMBFJ-HFUDNHEJSA-N 444.496 -0.230 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc(C)s1 1740640030 HXKHCTKGHLYRSU-CQSZACIVSA-N 435.535 -0.108 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@]2(CCOC2)C1 1760516582 QWPOSKOWCRIOQB-GUYCJALGSA-N 428.515 -0.814 30 10 IBEE CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@@H]1CCN(O)C1=O 1141380445 PVBBEPPPSWSTDZ-OAHLLOKOSA-N 426.495 -0.259 30 10 IBEE C=CCn1nc(C)c(-c2cc(C(=O)N3CCN([C@H]4CS(=O)(=O)C[C@H]4O)CC3)n[nH]2)c1C 1457605149 XJEQOOFMBSQYFB-ZWKOTPCHSA-N 448.549 -0.008 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC(C)(C)C3)C2=O)CC1 1471450678 GSGOGLKKPKBDAW-LJQANCHMSA-N 439.538 -0.511 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@@]1(CO)COC[C@@H]2CCCN21 1558840162 BZUIRZFHZCCNEW-MGPUTAFESA-N 436.534 -0.153 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@H](C)N1CCOCC1 1611710739 DUMRXKINIDMYHB-ILXRZTDVSA-N 427.531 -0.662 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2nnc(CCCC(=O)OC)s2)CC1 1668846537 ZCAXCCCJEVWESX-UHFFFAOYSA-N 430.512 -0.349 30 10 IBEE C=CCS(=O)(=O)CCNC(=O)N1CCN(S(=O)(=O)NCc2ccccc2)CC1 1680685743 MXSKEVMGPDDEMJ-UHFFFAOYSA-N 430.552 -0.051 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCO[C@H](c2noc(C)n2)C1 1690675200 RUMAHFBCPFVMJK-AWEZNQCLSA-N 430.469 -0.028 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@@H](C(=O)NCCOC)CC[C@@H]1C 1705901591 QACFLJDMWUCUNT-JYJNAYRXSA-N 447.540 -0.101 30 10 IBEE C#CCN(c1nnc([C@H]2CCCCO2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1740625284 FCMAYIFLPKAWSH-LSDHHAIUSA-N 445.567 -0.304 30 10 IBEE C#CCN1CCN(c2nnc(-c3ccc(-n4cnnn4)cc3)n2CC(=O)NCC=C)CC1 1748984872 UNASZRYSHQZKBT-UHFFFAOYSA-N 432.492 -0.022 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1748991493 YVUNOGRSVONQNS-HZPDHXFCSA-N 435.554 -0.734 30 10 IBEE C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H]3C[C@H]12 504768824 OLTZZXRGVSYTGW-GKBBYSGKSA-N 427.538 -0.332 30 10 IBEE biogenic C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1508084457 BSVYNUFTKUZRPQ-GDBMZVCRSA-N 444.540 -0.680 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(C)COCCO2)CC1 1588742465 RQXRTNJVBZDNIF-CRAIPNDOSA-N 426.543 -0.551 30 10 IBEE Cc1nnc(N2CCN(CC(=O)N3CCCC3)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1707911396 HGVYFFHTKHXWHV-VXPUYCOJSA-N 442.524 -0.143 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OCC(N)=O)CC1 1722523406 RZECWYZAPSRBFF-HNNXBMFYSA-N 442.542 -0.342 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCC(F)(F)F)CC1 1748989633 OBGMKUBJMPYTLV-CYBMUJFWSA-N 448.471 -0.386 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCC(=O)NC1CC1)[C@H]1CCS(=O)(=O)C1 1760188544 PFUVXUOEABDTKA-HOTGVXAUSA-N 448.549 -0.085 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)cn2)c(=O)n1CCN1CCOCC1 474363331 OFKHOWIGMORHDC-UHFFFAOYSA-N 439.541 -0.249 30 10 IBEE COc1ccccc1C(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CC(N)=O 552010548 DCOPDEYIGZAVJT-UHFFFAOYSA-N 437.481 -0.168 30 10 IBEE CC(C)O[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CC(=O)N2CCOCC2)CCOC1 1288321058 GEBKEFKQSCLKMR-UZLBHIALSA-N 434.497 -0.094 30 10 IBEE C#C[C@@H]1COCCN1C(=O)CCC(=O)N(CCOC)c1c(O)nc(=O)n(CCC)c1N 1528571803 RAWZBCASEKHDSM-CQSZACIVSA-N 435.481 -0.439 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(C)[C@H]2c2ccc(OC)cc2)CC1 1650846167 MGPUPUCCOPRLDW-HKUYNNGSSA-N 434.518 -0.174 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](CCN(C)C)NC(=O)OC(C)(C)C)CC1 1650849024 QXFMOICAOCAMAR-HNNXBMFYSA-N 431.559 -0.557 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ncccn2)CC1 1705897097 GCXQYWQOXPVIFD-CQSZACIVSA-N 449.541 -0.693 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N 1705904635 UCFKLZIBDDOTEN-ZIAGYGMSSA-N 425.515 -0.348 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1722363209 ZCSCKDNOXIKQIQ-UZLBHIALSA-N 432.550 -0.023 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)N2CCOCC2)C1 1722710868 PMEYAPZSHCXHOM-GJZGRUSLSA-N 442.542 -0.472 30 10 IBEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)CC1 1890875378 VRKCCZFSJONZCN-GOSISDBHSA-N 433.596 -0.765 30 10 IBEE O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O 30730733 ZYUSTWOCCKABCY-JSYAWONVSA-N 434.397 -0.122 30 10 IBEE in-vitro C=CCNC(=O)CN1CCN(C(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1 510357698 YVMLRMYAGGLDFE-HNNXBMFYSA-N 449.533 -0.867 30 10 IBEE CN1CCC[C@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@@H]3CCCN3C)CC2)CC1 551700147 YJOHMWWMMWWKEM-VXKWHMMOSA-N 444.624 -0.533 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](NC(=O)CC)C1 1301477820 FRKWUFFDTPYMDU-KBPBESRZSA-N 441.558 -0.315 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@@H]1CCN(C(C)=O)C1 1301499621 CRQBOBHZJXUPDT-JKSUJKDBSA-N 438.554 -0.213 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1359291553 VGENQRWVOHKSHK-ZDUSSCGKSA-N 433.494 -0.149 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1539200559 KSALIRCMEGEBOK-HNAYVOBHSA-N 438.554 -0.890 30 10 IBEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCO[C@H](C(=O)NC)C1 1540874930 WGTSXSNQYHMPMM-ZDUSSCGKSA-N 447.521 -0.477 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCC1 1540903851 IUZYBOGZTGSCGC-CQSZACIVSA-N 433.556 -0.188 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)OC)c(F)cc2OC)CC1 1622256783 KBAPBEOIWROGLK-UHFFFAOYSA-N 427.454 -0.323 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2sc(S(N)(=O)=O)c(C)c2Cl)CC1 1643372475 NESFPRFTBBFNQO-UHFFFAOYSA-N 440.956 -0.417 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](C(=O)OC)C1 1705902728 JFARHYOXQZSDSN-KGLIPLIRSA-N 425.511 -0.128 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCC(=O)N2)n1CCS(=O)(=O)N1CCSCC1 1740638507 JXKCMUKBIKWXLG-HNNXBMFYSA-N 436.563 -0.319 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1740706616 YCVRHSQHAQLOTN-ZJTDPSCFSA-N 430.509 -0.265 30 10 IBEE CC(C)(C)OC(=O)NC(CO)(CO)CNC(=O)c1n[nH]cc1B1OC(C)(C)C(C)(C)O1 2258273558 AYCWDOSCLCGGIL-UHFFFAOYSA-N 440.306 -0.313 30 10 IBEE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@@H](O)[C@H]12 13783444 MHIGBKBJSQVXNH-WPPWCNFISA-N 442.424 -0.438 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)CCOC 1740554435 ZGDPDUPAJLNEBR-HZPDHXFCSA-N 428.559 -0.353 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](NC(C)=O)C1 1749650658 DPGJIKXKXSNJQH-GXTWGEPZSA-N 427.531 -0.705 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@]2(CCOC2)C1 1760555773 MXLDROPSGSVGJZ-KDOFPFPSSA-N 425.511 -0.174 30 10 IBEE C#CCN(c1nnc(COCC)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1705568746 UPTQOVDETFXMDP-OAHLLOKOSA-N 425.511 -0.700 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1740709459 NSYTYRUKTWSKMH-STQMWFEESA-N 427.556 -0.532 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCOC1)[C@@H]1CCS(=O)(=O)C1 1760182738 LOUHASOJMYDEDA-RRFJBIMHSA-N 445.567 -0.449 30 10 IBEE O=C(NCC#CCN1CCOCC1)C1CCN(S(=O)(=O)NCC(F)(F)F)CC1 1850016863 PIODBWSEBZXSBP-UHFFFAOYSA-N 426.461 -0.453 30 10 IBEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@H]2O)cc1 257374091 ABXIVLODWQEOCW-VFFTVRQLSA-N 437.434 -0.553 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(C=C)c2)c(=O)n1CCN1CCOCC1 772276238 BPRUUJQCSCASJN-UHFFFAOYSA-N 440.529 -0.656 30 10 IBEE C#Cc1cccc(NC(=O)NC(=O)CN2C[C@@H](N3C(=O)CNC3=O)C[C@H]2C(=O)OC)c1 1174974972 HOSGKXKGFFOHMQ-GJZGRUSLSA-N 427.417 -0.516 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(C)COC2)CC1 1286485975 DVFXZZIAVOWCMR-AWEZNQCLSA-N 438.554 -0.109 30 10 IBEE N#Cc1cn(CCO)c(=O)n(CC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1=O 1473059553 RODZGOUQLOJVHL-UHFFFAOYSA-N 431.880 -0.128 30 10 IBEE COc1ccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc1S(=O)(=O)N(C)C 1611159345 KYYKCIAFXCENAQ-GUYCJALGSA-N 427.504 -0.044 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2Cl)CC1 1644281323 AARLPHRAGHFILC-UHFFFAOYSA-N 448.954 -0.380 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN3C(=O)N(C)C[C@H]3C2)nnc1[C@@]1(OCC)CCOC1 1722703854 JRMLPWPLNJIYOK-MGPUTAFESA-N 433.513 -0.212 30 10 IBEE C#CCN(c1nnc(Cc2ccncc2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1760188905 DPGQJCRHYYXYCI-GHTZIAJQSA-N 444.561 -0.043 30 10 IBEE N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)ON2C(=O)c3ccccc3C2=O)cc1 1772790905 VCIQMWNNDHJQSO-UHFFFAOYSA-N 442.409 -0.293 30 10 IBEE C=CCN(C[C@H]1CCC(=O)N(C(=O)C2CN(S(C)(=O)=O)C2)C1)[C@@H]1CCN(C)C1=O 1857050948 SJYVZYBJVVSTFD-GDBMZVCRSA-N 426.539 -0.638 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)N[C@H](CS(=O)(=O)N(C)C)C(F)(F)F)CC1 486919353 JONYPPADVKHXEZ-GFCCVEGCSA-N 429.465 -0.562 30 10 IBEE CCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCN1CCOCC1 502015050 FWTJIWZEGMECLX-UHFFFAOYSA-N 444.561 -0.605 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)[C@@H](N2CCOCC2)C1 508912098 KGCVJEFGRQXODH-ULQDDVLXSA-N 440.570 -0.046 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccn(CC(=O)OCC)c2=O)CC1 1202915259 VVXSNBDCNIRFAQ-UHFFFAOYSA-N 425.467 -0.972 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1300310885 PQQLZURTYVALBM-CABCVRRESA-N 445.567 -0.330 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)COC)CC1 1301458115 OJDXYKNKYABGNK-AWEZNQCLSA-N 428.515 -0.908 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)CC1 1644281795 LUROQTCEUHRTKF-MRXNPFEDSA-N 448.501 -0.368 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)c2ccccn2)CC1 1760521263 OBMJLGKSINUAES-HNNXBMFYSA-N 438.492 -0.111 30 10 IBEE CN(CCN1CCCS1(=O)=O)C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 752667182 XEWVWDVOOKYPJK-UHFFFAOYSA-N 428.536 -0.001 30 10 IBEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 917925340 CNRRJQGQALDJES-INIZCTEOSA-N 426.516 -0.030 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1300509953 ZWFGNXOCHLDLKM-LSDHHAIUSA-N 442.567 -0.757 30 10 IBEE CC(C)NC(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1303447062 BVBPYWBHXIGWAD-INIZCTEOSA-N 436.476 -0.512 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CCc2cccnc2)C1 1712705969 DQSXFRGGCKWABB-DLBZAZTESA-N 447.521 -0.023 30 10 IBEE CNC(=O)[C@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CCS(=O)(=O)N(C)C)CCO1 1729680753 HPJQXLCBXNDNST-MRXNPFEDSA-N 447.521 -0.341 30 10 IBEE C[C@@H](CNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)S(N)(=O)=O 2282836524 LIBDGTNECUQZPS-VIFPVBQESA-N 425.363 -0.461 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1C[C@H]1CCCO1 440383035 UBNBIQYFBNPNTQ-OAHLLOKOSA-N 428.470 -0.181 30 10 IBEE C#CCN(CC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 744398938 UCLOYFDFTANMCB-ULQDDVLXSA-N 432.564 -0.697 30 10 IBEE C#CCN(C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1)[C@@H]1CCS(=O)(=O)C1 774195949 GGJRQRUORCWIKR-MRXNPFEDSA-N 434.522 -0.653 30 10 IBEE C#CCn1cc(CNC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)cn1 1568546603 OTDDXEHQRLWLQR-QGZVFWFLSA-N 438.531 -0.086 30 10 IBEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 1722682771 IETAKUIFMHWKKV-APPDUMDISA-N 425.515 -0.111 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCNC(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 1740622215 ASOCMFPCYKQBDV-HUUCEWRRSA-N 434.522 -0.618 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc([C@@H]3CCC(=O)N3)n2C[C@]2(O)CCOC2)n1 1740689448 WTPMWUNUYLSXRZ-LAUBAEHRSA-N 443.508 -0.137 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCNS(C)(=O)=O)C1 1740982159 RYKCFJLDASEGSK-LSDHHAIUSA-N 447.583 -0.099 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)COC)CC1 1760262417 XMXUKVNGVAEOIA-IAGOWNOFSA-N 440.570 -0.351 30 10 IBEE COCCN(CC(=O)N1C[C@@H](CN2CCC3(CC2)C[C@@H]3C#N)CC1=O)S(C)(=O)=O 1857202667 WFARFNGVIBDKNZ-HZPDHXFCSA-N 426.539 -0.105 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1 680516244 CUCZKXZAYKVROL-UHFFFAOYSA-N 437.522 -0.630 30 10 IBEE C#CCn1ccc(CN(CCOC)C(=O)NCCN2CCN(S(C)(=O)=O)CC2)n1 788936422 CAKNHCVGXZGIPT-UHFFFAOYSA-N 426.543 -0.749 30 10 IBEE CC(=O)NCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H](C)C#N 1301932386 PUPQZTRFRIRXCR-ZFWWWQNUSA-N 427.531 -0.267 30 10 IBEE CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1 1653069985 RYCORUAQSPMIEF-SCLBCKFNSA-N 436.515 -0.022 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)CC 1690104490 YHHDCNCQVOYTFR-HNNXBMFYSA-N 442.542 -0.825 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1722365939 GJLXWBJGTBEEHT-CABCVRRESA-N 445.567 -0.652 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2cnn(C)c2)CC1 1722702555 PMZQXRJORIQYAI-UHFFFAOYSA-N 427.513 -0.237 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2ccc(C)o2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740987883 NRMKLJFUUQOOSL-AWEZNQCLSA-N 448.505 -0.406 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(O)CCC1)[C@@H]1CCS(=O)(=O)C1 1748816958 BMIXYKYBMQIYOB-HUUCEWRRSA-N 442.563 -0.278 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)[C@@H](C)CS(C)(=O)=O 1760553449 CSPIZHLGTFJCCD-QWHCGFSZSA-N 433.556 -0.301 30 10 IBEE N#Cc1ccsc1N1CC[C@H](N2CCN(S(=O)(=O)N3CCOCC3)CC2)C1=O 433713993 OOUJBMRWLCNDOF-HNNXBMFYSA-N 425.536 -0.080 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(CCOC)CC1 1286813813 CORCFHQNIKCSEL-UHFFFAOYSA-N 440.570 -0.117 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([C@H](C)NC(C)=O)s2)CC1 1656638525 XZQZARQSAUGLMP-LBPRGKRZSA-N 434.565 -0.281 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(C)=O)CC1 1740992448 QKBHXTLMEUPPSQ-OAHLLOKOSA-N 445.567 -0.551 30 10 IBEE COCCO[C@H](C)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1771189908 ZQGWIIMEBZOUML-XYPHTWIQSA-N 431.490 -0.006 30 10 IBEE C=CCN=c1nc(N2CCC(C(N)=O)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871632449 NAGOOWGGTSIRGW-UHFFFAOYSA-N 436.476 -0.016 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CNS(=O)(=O)c2ccc(OC)c(OC)c2)CC1 565498115 WLDQUCYKSMITJO-UHFFFAOYSA-N 440.522 -0.572 30 10 IBEE C#CCN(C(=O)CCCC(=O)N(CC#C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 729841313 VXHPOLQLLDDVHQ-IRXDYDNUSA-N 442.559 -0.546 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)c1 805249470 XWUJYBUKXIEVOP-OAHLLOKOSA-N 428.536 -0.401 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1588733058 LMAIFUIAAGJIGZ-KRWDZBQOSA-N 431.541 -0.334 30 10 IBEE C=C(C)COCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1760351210 DKQJQTAYZIARBS-KGLIPLIRSA-N 427.531 -0.305 30 10 IBEE COC1=CC(=CNNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)C=C(OC)C1=O 38175386 IDQNMWURTLKBJJ-UHFFFAOYSA-N 445.480 -0.012 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSCC1 1301501373 VSECZILZTZFTMQ-ZDUSSCGKSA-N 430.556 -0.534 30 10 IBEE CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc1 1617486300 CVMLTUCDASIUIE-KSSFIOAISA-N 439.515 -0.441 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cnn(-c3ccccc3F)c2)CC1 1663864129 NYBSNTHWUIVYTA-UHFFFAOYSA-N 427.483 -0.215 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccnc2N2CCN(C)CC2)CC1 1667774707 JZBSZPFAWPWLNI-UHFFFAOYSA-N 435.554 -0.872 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@](C)(O)CC)[C@H]1CCS(=O)(=O)C1 1705566441 NMVOLWFTGWUTKT-RVKKMQEKSA-N 444.579 -0.032 30 10 IBEE N#C[C@@]1(F)CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1750377788 IFHYFCFWZFVQLW-IRXDYDNUSA-N 426.474 -0.494 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(CC)CC)n2CC(=O)N2CCOCC2)CC1 1760252468 QLVMRVNCOJBNKN-UHFFFAOYSA-N 431.541 -0.190 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1760522300 QIASKSCUUJOGHW-UGSOOPFHSA-N 438.510 -0.487 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1 1760554773 MGLHCFITAVWTOI-KGLIPLIRSA-N 429.524 -0.490 30 10 IBEE CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@@H]2SC1 205479336 ZDMZWMRTKADQNC-UFFNRNSISA-N 441.447 -0.711 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cscn2)c(=O)n1CCN1CCOCC1 497580385 AQWHXYLPLNIRQP-UHFFFAOYSA-N 433.559 -0.272 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cc(C#N)cs2)c(=O)n1CCN1CCOCC1 531131942 JXLWEAGMHPKUIR-UHFFFAOYSA-N 429.527 -0.576 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cc(-n3ccnc3)cs2)c(=O)n1CC(N)=O 544079846 VVBDDQQIQIDXGA-UHFFFAOYSA-N 442.526 -0.328 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CC(=O)N(CCOC)C1 1286272306 AYANQLDMVGPHBL-RRFJBIMHSA-N 426.543 -0.159 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(O)CCS(=O)(=O)CC2)C1 1286810171 YUUSRSKLAMWAOP-CABCVRRESA-N 439.538 -0.050 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@](C)=O)CC1 1507651738 BJXLINNOFDINIW-JMGYQRAPSA-N 439.563 -0.405 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1540869661 TYHMFQIBFZIIOG-QWHCGFSZSA-N 425.515 -0.999 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(N(C)C(C)=O)CC1 1690660633 LOTXJTCKFDNWNZ-CYBMUJFWSA-N 441.558 -0.362 30 10 IBEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)CC1 1890918316 ZHFZNRXJMZANCQ-LJQANCHMSA-N 447.623 -0.375 30 10 IBEE CC1(C)OB(c2sccc2CS(=O)(=O)NCCNS(N)(=O)=O)OC1(C)C 2282880510 KATZQFYCWGVCGX-UHFFFAOYSA-N 425.363 -0.740 30 10 IBEE Cn1c(=O)[nH]c(N2CCN(S(=O)(=O)c3ccc(F)c(F)c3F)CC2)c(C#N)c1=O 1650441285 FFWJDIBPMIYTMB-UHFFFAOYSA-N 429.380 -0.127 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(F)F)CC1 1705904109 FVENKZRZJYDJNN-ZDUSSCGKSA-N 432.497 -0.131 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)C(C)(C)C 1748789698 AKKFDCVKYVWGHV-AWEZNQCLSA-N 447.583 -0.106 30 10 IBEE C#CCCCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760144000 ZMMVKDTZPJDZIC-BBWFWOEESA-N 430.509 -0.047 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2cc(-c3ccco3)nc3c(C(N)=O)ncn23)CC1 728533371 HGFNTGSKEQETMO-UHFFFAOYSA-N 435.444 -0.405 30 10 IBEE CC(C)NS(=O)(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1 1468892217 FDFCXQIQSXEQNI-UHFFFAOYSA-N 428.536 -0.140 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1540861673 BGRPSQRBLMSMEF-UHFFFAOYSA-N 446.556 -0.537 30 10 IBEE CN1CC[C@](O)(Cn2c(-c3cccc(C#N)c3)nnc2N2CCN(S(C)(=O)=O)CC2)C1 1554355720 BREBQZVPZZPZNM-HXUWFJFHSA-N 445.549 -0.035 30 10 IBEE Cn1c(=O)[nH]c(N2CCC(n3nncc3I)CC2)c(C#N)c1=O 1612610417 JKKFXVIVGZXJLN-UHFFFAOYSA-N 427.206 -0.017 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1740724891 JOKJPUHSDMIQBA-XKQJLSEDSA-N 445.567 -0.570 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cnccn2)CC1 508959813 HEMAJSWJKOJCJP-HNNXBMFYSA-N 434.526 -0.086 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2cncs2)c(=O)n1CCN1CCOCC1 767881314 TXYZMJXJOQXDKA-UHFFFAOYSA-N 433.559 -0.274 30 10 IBEE C#C[C@@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)[C@@H]1CCCO1 773800812 WDGZEYCBVNVGKI-MSOLQXFVSA-N 434.518 -0.142 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)/C(=C\c2ccc(F)cc2)n2nnnc2C)CC1 1175514717 FSMVHJMSADCNRZ-GHRIWEEISA-N 433.469 -0.269 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N3CCOC[C@H]3C(=O)NCC(=O)OCC)cc2C1=O 1639511570 WEGRMDICHUAXNI-INIZCTEOSA-N 429.429 -0.011 30 10 IBEE CN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)CCn2cc(C#N)c(O)nc2=O)CC1 1644493712 DDRSLJHQZSSUGC-GOSISDBHSA-N 438.488 -0.288 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)CC1 1673875556 CFPIBEXCTWSFEP-INIZCTEOSA-N 441.579 -0.084 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(F)(F)F 1740960119 LMYLYIQZHRPDKF-LLVKDONJSA-N 440.448 -0.088 30 10 IBEE NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1 196446218 UJOPNWSKRJNWSW-ROUUACIJSA-N 440.504 -0.243 30 10 IBEE N#C[C@H]1CN(C(=O)COCCOCC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)CCN1C1CC1 732648308 CXEHEPRWIJMIRV-PMACEKPBSA-N 444.536 -0.583 30 10 IBEE Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCSCC3)n(C[C@H]3CCCO3)c2=O)cn1 732663927 HOQAUQKQXOWRRM-OAHLLOKOSA-N 445.570 -0.099 30 10 IBEE Cn1ccnc1CN1CCC[C@H](NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1=O 783073199 GJHXREUTXHBUHW-AWEZNQCLSA-N 430.490 -0.234 30 10 IBEE Cn1c(=O)c2nc(Sc3nnc(NN=Cc4cccc(O)c4)n3N)[nH]c2n(C)c1=O 1084483889 RYHUKVLZUNCENO-UHFFFAOYSA-N 428.438 -0.432 30 10 IBEE C=CCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1286703573 OMYAXHSGZDRMBS-UHFFFAOYSA-N 428.501 -0.298 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCS(=O)(=O)C1 1359024341 KXHRDLILQPHEHU-LSDHHAIUSA-N 430.552 -0.299 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1587861769 PMXUUQWYKBPLSD-GJZGRUSLSA-N 445.567 -0.352 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(CCS(C)(=O)=O)cc2)CC1 1670095911 ADAHZTDHMCHNII-UHFFFAOYSA-N 428.536 -0.109 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C)C1=O 1690019869 SXPWGXBNNDVDDM-DNVCBOLYSA-N 434.522 -0.838 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H]2OC(=O)O[C@@H]2C1 1705903088 PSSGHNTWOHLJTB-JHJVBQTASA-N 425.467 -0.404 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OCC(N)=O)CC1 1722523407 RZECWYZAPSRBFF-OAHLLOKOSA-N 442.542 -0.342 30 10 IBEE CN(C)C(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1766875292 BLNVTMQNCKGZDO-WBMJQRKESA-N 429.478 -0.859 30 10 IBEE COCCN(CCC#N)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CC1 1771112450 PFGNGMQCSLLXHZ-AWEZNQCLSA-N 428.515 -0.498 30 10 IBEE C[C@H]1CC[C@@H](C(N)=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 503524661 ZAVOGQBPRVBLPH-DOTOQJQBSA-N 433.534 -0.023 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1 1455115124 MIFRKJFJXRWKHB-UHFFFAOYSA-N 448.954 -0.380 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1507667884 SXKFPDDQVVYJCF-SFHVURJKSA-N 447.499 -0.045 30 10 IBEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1507965771 UXSGFUSLCJVPEX-XHSDSOJGSA-N 443.526 -0.235 30 10 IBEE N#C[C@]12CN(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)C[C@H]1CS(=O)(=O)C2 1539118493 ODQVHWVDXVDORK-MAUKXSAKSA-N 438.531 -0.121 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1NC(=O)CC1(C)C 1588385869 LDBYWESXDKZYNZ-GJZGRUSLSA-N 438.554 -0.015 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN1CCOCC1 1690104425 WKBSUXBXFIYRNH-KRWDZBQOSA-N 425.555 -0.012 30 10 IBEE C#CCSCCn1c(CN2CCCC2=O)nnc1N1CCN(S(C)(=O)=O)CC1 1722461160 DXESOXJIVLIETN-UHFFFAOYSA-N 426.568 -0.152 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOCC1(C)C 1748790265 HROJMGIGYQKZRL-INIZCTEOSA-N 440.570 -0.209 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCNC(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 1748820786 IRJPYOFDGRJAHO-INIZCTEOSA-N 448.549 -0.447 30 10 IBEE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N3CCN(C(=O)CC#N)CC3)cc2)CC1 503626995 INSUXYIPNPGLCC-UHFFFAOYSA-N 447.517 -0.263 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1507518603 VVWNAXCLZRRDLL-BFHYXJOUSA-N 432.572 -0.372 30 10 IBEE CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)Cn2cc(C#N)c(O)nc2=O)CC1 1625293586 GMGYFCUZGFDEFJ-UHFFFAOYSA-N 438.510 -0.526 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2cnnn2C2CN(C(=O)OC(C)(C)C)C2)CC1 1635993200 IRDAAYMCARTCAC-UHFFFAOYSA-N 431.497 -0.423 30 10 IBEE C#CC[C@@H](COC)NC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1651177399 SMKBREPUFJYKDZ-HNNXBMFYSA-N 443.547 -0.111 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1740958687 FSNLHQFPUZJTRL-AWEZNQCLSA-N 425.453 -0.490 30 10 IBEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865721218 MUMZHJNHBNYORH-AWEZNQCLSA-N 428.445 -0.548 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(OCC(=O)NCC)c2)CC1 1312173969 SCFFXFKCYIGGJY-UHFFFAOYSA-N 437.522 -0.504 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N(C)CC(=O)N1CCOCC1 1540874637 NHFNOHUQMYUQDZ-UHFFFAOYSA-N 430.513 -0.263 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccn(C)n2)CC1 1705645080 KQJSVLNRPLVGPI-AWEZNQCLSA-N 448.553 -0.364 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1722365945 GJLXWBJGTBEEHT-HUUCEWRRSA-N 445.567 -0.652 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](F)COC)CC1 1722444979 RADCQNRSOXEONL-DZGCQCFKSA-N 444.533 -0.161 30 10 IBEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1 1722682773 IETAKUIFMHWKKV-GTNSWQLSSA-N 425.515 -0.111 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCC(=O)N2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1740640154 YDUXIJYLQJUESB-KRWDZBQOSA-N 433.472 -0.435 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCCS1(=O)=O 1740679838 KZIWPBZFQNVMSI-CABCVRRESA-N 447.583 -0.058 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 1740703335 ONOPTTAHYLJIQT-UHFFFAOYSA-N 437.504 -0.184 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(NC(C)=O)cc3)C2)CC1 1302921742 RMKAAYBTFPUFTQ-INIZCTEOSA-N 447.517 -0.390 30 10 IBEE C#CCSCCn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1507750045 GXVVZMXCDNIBGV-UHFFFAOYSA-N 442.549 -0.028 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)C[C@@H]12 1629583269 DNCMTXXIPOSAGO-GUTXKFCHSA-N 427.504 -0.614 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 1722366853 TZGVFAURUVZLOK-RRFJBIMHSA-N 445.567 -0.306 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN3CCOC[C@H]3C2)n1Cc1ccc(C#N)o1 1751237039 UNIYYJIHSPLJJQ-ZIAGYGMSSA-N 435.510 -0.078 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CCN1CCOCC1 440382327 JMDHIMIDAYJDAU-UHFFFAOYSA-N 439.497 -0.488 30 10 IBEE CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCN1CCOCC1 763438127 SWCWXRJGKJGYNB-UHFFFAOYSA-N 443.573 -0.144 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(Cc3ccon3)c2=O)cn1 765146764 WNJDLMKPQPGIQX-UHFFFAOYSA-N 442.501 -0.182 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1300683100 WOGQDSPDRFVKMH-ZPHPHTNESA-N 440.508 -0.302 30 10 IBEE C#CCN1CCN(c2nnc(-c3cccc(C)n3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1359034454 RGIGRMVCZBVXIT-FQEVSTJZSA-N 430.534 -0.047 30 10 IBEE C#CCN(c1nnc(-c2cccnc2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1539216468 SKDOQXFPRZXCCT-HNNXBMFYSA-N 438.535 -0.484 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)NC(C)C)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1539396144 LGYQLFPXQJJKSH-OAHLLOKOSA-N 426.543 -0.216 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 1541086038 JETTWDDGHPEYJX-OAHLLOKOSA-N 426.516 -0.093 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)CC[C@H]2C1 1595477720 YAJFNPUFWIYRHP-STQMWFEESA-N 425.515 -0.999 30 10 IBEE C#C[C@@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 1618446316 JRNFFUKKQQNJPL-MRXNPFEDSA-N 437.518 -0.129 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)N2CCOCC2)C1 1722710870 PMEYAPZSHCXHOM-LSDHHAIUSA-N 442.542 -0.472 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)C 1748670989 FWENTKBQXCIBPK-CABCVRRESA-N 426.543 -0.016 30 10 IBEE C=CCS(=O)(=O)CCNC(=O)NCCN=c1ncnc2n(C)[nH]c(Br)c1-2 783208726 OIQOBTQPTFBRJZ-UHFFFAOYSA-N 446.331 -0.189 30 10 IBEE C#CCN=c1nc(N2CCN([C@@H](CC)CO)CC2)[nH]c(N2CCN([C@@H](CC)CO)CC2)n1 804522259 PUURDNONJRYXGQ-OALUTQOASA-N 446.600 -0.876 30 10 IBEE C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 919816717 JWSFGDUNRMHBKP-GDBMZVCRSA-N 441.531 -0.013 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)OCCOC)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1539430572 LRZKBWQXCHTQQD-APWZRJJASA-N 441.554 -0.693 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1740630527 JBVYUBZIRIAFHV-INIZCTEOSA-N 435.554 -0.875 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@@]2(CCS(=O)(=O)C2)C1 1760527537 ZWAUKYUQYOKFKO-LJQANCHMSA-N 436.538 -0.282 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)cc1 1300464725 HOGISUAUAXNVJS-MRXNPFEDSA-N 432.506 -0.172 30 10 IBEE C=C(C)CN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1300901313 XMFAZQPAMCOIET-BBRMVZONSA-N 435.572 -0.160 30 10 IBEE N#C[C@]12CN(C(=O)[C@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)C[C@H]1CS(=O)(=O)C2 1456613885 PJKJPWRUNXDHQR-DKYLXPRQSA-N 435.477 -0.273 30 10 IBEE C#CC1(O)CN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 1603216523 IXRPMHSDGNPYCC-CYBMUJFWSA-N 433.408 -0.176 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(OC)c2)n2nnnc2C)CC1 1643372608 TVLRVHDIZWSSJA-SFHVURJKSA-N 447.521 -0.614 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)NC(C)(C)C)CC1 1690111410 BEZAGTWVLGNHLI-HNNXBMFYSA-N 439.586 -0.052 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2CCOC[C@H]2C1 1705534544 KQRCSWUHLZSGDM-IAGOWNOFSA-N 438.554 -0.455 30 10 IBEE C#CCN(c1nnc(CC)n1CCN/C(O)=C1\N=CC=CC1=O)[C@@H]1CCS(=O)(=O)C1 1722368409 RCOCJBYVTCGRQP-IAFNSTAXSA-N 432.506 -0.006 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1722462505 VDRLSYORAMPUHG-ZNMIVQPWSA-N 443.551 -0.461 30 10 IBEE C=CCN(CCOC)c1nnc(C(=O)N2CCCC2)n1C[C@]1(O)CCS(=O)(=O)C1 1749589544 BDSQDGQGOXMJHO-GOSISDBHSA-N 427.527 -0.298 30 10 IBEE CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C 1891702732 GEMWRDABLKMABU-UHFFFAOYSA-N 441.473 -0.592 30 10 IBEE CCCC[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 98043688 XPMYDYSYRCLZEG-BBWFWOEESA-N 433.557 -0.745 30 10 IBEE COc1cc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)ccc1O 257372794 BQDDVTMGVMIQMR-RYYPDEQHSA-N 431.409 -0.820 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(c2nccn(C)c2=O)CC1 482504462 GZHRQXHSOLFKDY-AWEZNQCLSA-N 430.490 -0.332 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1C[C@@H]1CCCO1 604119195 GJWPQEPTMVJBNT-AWEZNQCLSA-N 447.538 -0.259 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CC[S@@](=O)c2ccc3c(c2)OCCO3)CC1 1175514684 DNERULWZKKKENV-MUUNZHRXSA-N 441.531 -0.433 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CCN(C)C(=O)C2)nnc1[C@]1(OCC)CCOC1 1286824877 JRMFTRLACQJFED-SFHVURJKSA-N 427.527 -0.191 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](CCS(C)(=O)=O)c2ccccc2)CC1 1302924042 HVFDYAFXLDSYAL-QGZVFWFLSA-N 427.548 -0.183 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(C=O)c4C[C@@H]3C[C@@H]12 1307286673 IMNBEGYSZUPVOP-IBUMIKQVSA-N 442.424 -0.067 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCC1 1540903849 IUZYBOGZTGSCGC-AWEZNQCLSA-N 433.556 -0.188 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccccc2CN2C(=O)CNC2=O)CC1 1673494635 UABAVZFISPTXJQ-UHFFFAOYSA-N 434.478 -0.645 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(C)COCCO1)[C@H]1CCS(=O)(=O)C1 1705567705 ZQPIUSWSYHZSDV-DOXZYTNZSA-N 437.522 -0.339 30 10 IBEE CCS(=O)(=O)NCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)NC[C@H]2C1 1747442337 BTSROAYXPSPTAG-INIZCTEOSA-N 444.521 -0.030 30 10 IBEE C=CCN1C[C@@H](C(=O)N2C[C@@H](CN3CCN(S(=O)(=O)C(C)C)CC3)CC2=O)CC1=O 1856811341 KHNHWDDLESSLJT-SJORKVTESA-N 440.566 -0.248 30 10 IBEE CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@@H]2SC1 205479366 ZDMZWMRTKADQNC-CNZTYBQJSA-N 441.447 -0.711 30 10 IBEE Cn1cc(C(=O)NC[C@H]2CCCN2C(=O)CNS(=O)(=O)c2cccc(C#N)c2)cn1 1183460496 PHUOENZUIUUWGB-MRXNPFEDSA-N 430.490 -0.009 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCC(CNS(C)(=O)=O)CC1 1286781100 OKLAZJHNFOJZQE-UHFFFAOYSA-N 441.558 -0.516 30 10 IBEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1300877505 YHFZFYORWFHPNL-OAGGEKHMSA-N 445.524 -0.456 30 10 IBEE CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1 1598568655 YHGAKZJNTLPHGZ-IQUTYRLHSA-N 440.522 -0.101 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2cc[nH]n2)CC1 1690124614 OZHFOFYKNZOKCD-HNNXBMFYSA-N 446.537 -0.912 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCN(C(C)=O)CC2)CC1 1705638703 UJPVQTBTUAWUFC-SFHVURJKSA-N 428.541 -0.852 30 10 IBEE N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCOCCCO)CCN1C1CC1 1750389283 XUHWRVVYCFZBRG-WBVHZDCISA-N 438.554 -0.244 30 10 IBEE CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1 504550873 MFIJTTBRRAVRGS-FASOPVSASA-N 429.437 -0.135 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccccc2OC)c(=O)n1CCN1CCOCC1 514478687 HEQNDPXXDCXHNY-UHFFFAOYSA-N 428.514 -0.500 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1301501351 VEZDNBGJNFGTFT-MCIONIFRSA-N 438.510 -0.583 30 10 IBEE CC(=O)NCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N 1301932385 PUPQZTRFRIRXCR-UKRRQHHQSA-N 427.531 -0.267 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CC2)C1 1359321739 KWERIPNHOXGVLV-GJZGRUSLSA-N 427.527 -0.083 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC)cc2)CC1 1644281734 JGQHMRHUBLEEEG-UHFFFAOYSA-N 428.536 -0.861 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCOC[C@H]2C)CC1 1690143879 FVFOFHFRWZELEC-AEFFLSMTSA-N 443.552 -0.084 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1705569470 HNDXQNNOLJAUHT-YJBOKZPZSA-N 442.563 -0.593 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN3CCOC[C@@H]3C2)n1Cc1ccc(C#N)o1 1751237029 UNIYYJIHSPLJJQ-KBPBESRZSA-N 435.510 -0.078 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(COCC)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1760273434 UJPIGDVEHRXVFV-IBGZPJMESA-N 439.538 -0.670 30 10 IBEE C=CCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCC(C(N)=O)CC2)n1 1871507706 UXLHSHMEJSQIJP-UHFFFAOYSA-N 432.510 -0.016 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCCCN2CCCC2=O)CC1 15445387 RZJDAYFCJGDLDJ-UHFFFAOYSA-N 433.534 -0.007 30 10 IBEE CS(=O)(=O)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)CC1 1302426737 DTIQJDVQMYCTJB-OLZOCXBDSA-N 429.524 -0.514 30 10 IBEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1358966768 WMDBAEJZRMCPEM-INIZCTEOSA-N 433.538 -0.145 30 10 IBEE CC(=O)NCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1359454543 PWADLIJWFGDMHF-CZUORRHYSA-N 438.558 -0.409 30 10 IBEE N#C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)NCc3ccccc3)CC2)CCO1 1475466441 FIMVKPIZFSTMFI-MRXNPFEDSA-N 429.524 -0.892 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N(CCOc3ccccc3)C2)CC1 1679603889 YMQHGCZNXLUTOL-QGZVFWFLSA-N 449.533 -0.539 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740989519 PJCUSNDSVKRDQY-CQSZACIVSA-N 445.505 -0.912 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)NC[C@@H]2C1 1740994461 OJLIZODFDUQIHR-CQSZACIVSA-N 437.526 -0.785 30 10 IBEE COC(=O)CCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 2060412277 NSUMDNCOXNCAHK-UHFFFAOYSA-N 449.453 -0.370 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)NCC)CC1 508910174 AMIIEPHPCHHLQC-CQSZACIVSA-N 427.531 -0.352 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN([C@H]2CC(=O)N(c3cnccn3)C2=O)CC1 609354173 QVIRVXYYFIZIOY-HNNXBMFYSA-N 426.458 -0.013 30 10 IBEE C#CCN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]1CCS(=O)(=O)C1 729332235 WVVPVRXPKUTNHF-INIZCTEOSA-N 441.531 -0.086 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2CC[C@H]2CCOC2)C1 1316355266 KFTLBQXGVMDTSY-XHSDSOJGSA-N 440.526 -0.234 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2cn[nH]c2)CC1 1539468256 CGYBGDMGYXXUTB-AWEZNQCLSA-N 448.553 -0.180 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1740899243 IYRMDGODVHEAKR-JKSUJKDBSA-N 428.559 -0.046 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CC(=O)NC)CC1 1749651633 ZOFNMPDGEJFMLQ-CYBMUJFWSA-N 441.558 -0.457 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCO[C@@H]1C)[C@H]1CCS(=O)(=O)C1 1760187001 BZZNPIRTOVQSCX-SIXWZSSISA-N 434.522 -0.155 30 10 IBEE N#CCS(=O)(=O)N1CC[C@H](N2CCN(C(=O)[C@@H]3CCc4ccccc4O3)C(=O)C2)C1 1856854345 DGJHCZRFDFCZSS-WMZOPIPTSA-N 432.502 -0.021 30 10 IBEE CC(C)(C)OC(=O)NC1(C(N)=O)CN(C(=O)c2nccnc2B2OC(C)(C)C(C)(C)O2)C1 2267872380 IOHREAJKCRQSMT-UHFFFAOYSA-N 447.301 -0.020 30 10 IBEE C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(C)(=O)=O)sc2cc(S(N)(=O)=O)ccc21 44360701 WLHYTUGLYVRSPG-DOXHGZAWSA-N 442.544 -0.165 30 10 IBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2nccn(C)c2=O)CC1 482514497 ULMOTJUHOJFCNH-CQSZACIVSA-N 430.490 -0.332 30 10 IBEE Cn1nccc1C=c1sc(=C(C#N)C(=O)C2CCC2)n(CCN2CCOCC2)c1=O 523305660 SRQABWGILOGGHX-UHFFFAOYSA-N 427.530 -0.152 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cc(OC)cc(C)n2)c(=O)n1CCN1CCOCC1 540696727 UKPAPDGPQKFTSX-UHFFFAOYSA-N 443.529 -0.797 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](O)[C@](O)(c2ccccc2)C(F)(F)F)CC1 1175515079 QWCNFENWCLBHSA-GDBMZVCRSA-N 435.424 -0.591 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)NCC)CC1 1301585275 KKOHCYJGYGMBSR-AWEZNQCLSA-N 439.542 -0.319 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnn3cc(Br)cnc23)CC1 1471450480 ASZJVRGONFHHIZ-UHFFFAOYSA-N 427.284 -0.283 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(N3C(=O)CNC3=O)c2C)CC1 1476717761 FQANHFNAYRFICR-UHFFFAOYSA-N 434.478 -0.332 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1C[C@@H](N2CCOCC2)[C@H](C)C1 1508071528 KIAZJHXCQIVXHB-IAGOWNOFSA-N 431.541 -0.027 30 10 IBEE Cc1c(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cnn1CCC#N 1625126865 TYDJSBHOLKJHSU-CQSZACIVSA-N 429.524 -0.620 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1760522756 YKPDKPZPARZNCQ-UONOGXRCSA-N 445.567 -0.504 30 10 IBEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC2)CC1 1889325399 UITSTMLURZUCDT-UHFFFAOYSA-N 431.537 -0.654 30 10 IBEE 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)cccc43)C[C@@H]12 2333115272 FBFMFLWQGROEOB-MTTQCXCQSA-N 444.440 -0.086 30 10 IBEE Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C[C@@H]2CCCO2)c1=O 505700121 MRRLRYKHAZMTJY-HNNXBMFYSA-N 443.529 -0.507 30 10 IBEE Cc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1S(=O)(=O)NCC#N 521750797 KIJIYIMBMOUSMR-UHFFFAOYSA-N 449.533 -0.587 30 10 IBEE CN(C)CC#CCNC(=O)NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 1312376847 LBOBMXAHLCDPMI-UHFFFAOYSA-N 446.551 -0.345 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2OCCOC)CC1 1663863852 JZMDKDLAXPVNIL-UHFFFAOYSA-N 435.499 -0.375 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1690077111 ITWFIOPNHKLSIS-CQSZACIVSA-N 448.571 -0.990 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(S(C)(=O)=O)CC1 1690669869 QYAOCXNIPXMQSM-ZDUSSCGKSA-N 425.515 -0.997 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCn1cc(CO)nn1 1705598770 QINQIGIFTMQRLR-MRXNPFEDSA-N 431.522 -0.183 30 10 IBEE CNS(=O)(=O)CCn1c(N2CCO[C@H](C#N)C2)nnc1[C@@]1(OC(C)C)CCOC1 1769383169 XUIGRJHROCVDAC-RHSMWYFYSA-N 428.515 -0.403 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2cc(C3CC3)nc3c2c(O)nc(=O)n3C)CC1 517760058 QCBJLJFDRRFOCY-UHFFFAOYSA-N 426.477 -0.029 30 10 IBEE N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 518747080 UFXBTMHNEYFBNG-UHFFFAOYSA-N 434.518 -0.524 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(S(C)(=O)=O)CC1 1359330871 FWHZJVOJZNZAEO-UHFFFAOYSA-N 443.555 -0.639 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(CS(C)(=O)=O)CC1 1587988634 AFQVQPXPGACINL-CQSZACIVSA-N 445.567 -0.495 30 10 IBEE N#Cc1ccc(CN2CC[C@@H](NC(=O)NC[C@@]34COCCN3C(=O)COC4)C2=O)cc1 1634919121 UAJAWXPOZYDLCY-UTKZUKDTSA-N 427.461 -0.414 30 10 IBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCO[C@]2(CCS(=O)(=O)C2)C1 1639950599 UNNNFMZWHQOELX-SUMWQHHRSA-N 427.504 -0.359 30 10 IBEE CS(=O)(=O)N1CC[C@H](Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)C1 1731009649 BQPXCTQNKJWBSJ-GJZGRUSLSA-N 437.526 -0.589 30 10 IBEE C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCN(S(C)(=O)=O)C1 1748905870 KXFQYMRNAMNOBQ-KBPBESRZSA-N 432.572 -0.371 30 10 IBEE C=CCS(=O)(=O)CCn1c(Cc2ccccn2)nnc1N1CCO[C@H](C(=O)NC)C1 1749737250 ZZXORRBBSYMPGH-INIZCTEOSA-N 434.522 -0.184 30 10 IBEE C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 198670234 SGKRLCUYIXIAHR-NLJUDYQYSA-N 444.440 -0.504 30 10 IBEE C[C@]1(C2CCN(CC#CCN3CCC([C@@]4(C)NC(=O)NC4=O)CC3)CC2)NC(=O)NC1=O 516669906 CYCJVXKFAUZMIS-FGZHOGPDSA-N 444.536 -0.390 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)O[C@@H]2COC[C@H]2n2cc(C(=O)OC)nn2)cc1 811182918 RJZRWQVIUDKPOE-HZPDHXFCSA-N 434.430 -0.227 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(C)CN(C3CC3)C2=O)CC1 1539432140 XZZDNCQCARHCES-MGPUTAFESA-N 449.581 -0.346 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2nnn(C)n2)CC1 1539467814 ZWZDTPKOHWYKSU-UHFFFAOYSA-N 426.485 -0.948 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N2CCC[C@H]2C(=O)OC(C)(C)C)CC1 1622498317 FHIFCXRJUCBVTP-AWEZNQCLSA-N 436.556 -0.878 30 10 IBEE N#Cc1ccc(CN2CC[C@H](NC(=O)NC[C@@]34COCCN3C(=O)COC4)C2=O)cc1 1634919122 UAJAWXPOZYDLCY-UWJYYQICSA-N 427.461 -0.414 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CC2(C(N)=O)CCOCC2)CC1 1722432839 GOXPTCLZRMOECL-QFIPXVFZSA-N 446.552 -0.033 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](c2cnn(C)c2)C1 1722690575 LROAMMZDIFIPKA-KBPBESRZSA-N 436.542 -0.082 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CCC(=O)N(C)C)CC1 1749015555 GWVOOXDIPCEAIH-UHFFFAOYSA-N 429.525 -0.155 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)cn1 732560915 CGQIOQVAMROBHB-UHFFFAOYSA-N 442.545 -0.760 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)CC[C@H]2C1 1286822258 BSHPOULFGYUEAO-HNNXBMFYSA-N 436.538 -0.188 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC[C@@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1358955961 XOZFJGXBAOSFPE-JKSUJKDBSA-N 439.538 -0.152 30 10 IBEE COCCCn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1519077974 MOXQNJJQCHHDFK-MRXNPFEDSA-N 439.476 -0.088 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@](C)(O)CN2C(=O)C(C)(C)c3ccccc32)CC1 1636480108 LYBASEUERJQNJD-NRFANRHFSA-N 448.545 -0.326 30 10 IBEE N#C[C@]12CN(C(=O)NCc3ccc(CN4C(=O)CNC4=O)cc3)C[C@H]1CS(=O)(=O)C2 1683550114 QDVCZQNTTCFFCV-HNAYVOBHSA-N 431.474 -0.182 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCCN1CCOCC1 1705551021 FBTIDFJBTLKGSH-KRWDZBQOSA-N 440.570 -0.207 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cnn(CCOC)c2)CC1 1760261034 GHEIEOLQFVSZBQ-GOSISDBHSA-N 447.565 -0.173 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@]2(NC(=O)OCc3ccccc3)CCOC2)CC1 780706924 RFEDCWPXVLDNAL-QFIPXVFZSA-N 428.489 -0.035 30 10 IBEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 917925412 FEQFVGMJMFYJCP-ZFWWWQNUSA-N 440.499 -0.065 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nn(C)cc2I)CC1 1152974916 XVNNDMMLRYRJPT-UHFFFAOYSA-N 437.263 -0.750 30 10 IBEE CN(C)CCN1CCN(C(=O)CC[C@@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1=O 1300244733 MSSCUNHIIVXBIY-KRWDZBQOSA-N 426.477 -0.004 30 10 IBEE COCCOCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1316264154 JVFIIUVBWDQNLH-QGZVFWFLSA-N 439.476 -0.373 30 10 IBEE Cn1cc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@](F)(C#N)C2)cn1 1618412072 GKSMZODSDFHYQN-WMLDXEAASA-N 438.489 -0.165 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCN(C(=O)C(=O)OCC)CC2)s1 1628608206 VCKSJSQDIZUKJQ-UHFFFAOYSA-N 429.520 -0.011 30 10 IBEE C#CCN(CC#C)c1nnc([C@@]2(OCC)CCOC2)n1CC1(O)CCS(=O)(=O)CC1 1705574963 UHEPGWKMTJXOIK-HXUWFJFHSA-N 436.534 -0.057 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1NC(=O)CC1(C)C)[C@H]1CCS(=O)(=O)C1 1722369421 YZODFHOGALHZOK-KKUMJFAQSA-N 448.549 -0.229 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](Cn2cccn2)C1 1722728041 SRMAJJLUWYFNPA-JKSUJKDBSA-N 449.537 -0.068 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)N(C)C)CC1 1740696394 SWSAGTLWZAYIHJ-IRXDYDNUSA-N 439.586 -0.684 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CCN1CCOCC1 440386417 PHKUKGGXQQOKQY-UHFFFAOYSA-N 441.513 -0.266 30 10 IBEE CN(C)S(=O)(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 461327090 QHSDYUPDXRTIJS-UHFFFAOYSA-N 443.551 -0.167 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cnc(Cl)c(C)c2)c(=O)n1CCN1CCOCC1 760379396 XNKQHTNQVQOCLT-UHFFFAOYSA-N 447.948 -0.152 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCOC2)CC1 1300711795 HNVZIPFGRHNBIZ-CABCVRRESA-N 438.554 -0.109 30 10 IBEE CS(=O)(=O)NCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)NC[C@H]2C1 1302495520 HJLVDVZVBGRYQC-HNNXBMFYSA-N 430.494 -0.420 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCn2cncn2)CC1 1359041136 ODZSVOUUCRYDMD-CQSZACIVSA-N 449.541 -0.854 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC1(O)CCOCC1)[C@@H]1CCS(=O)(=O)C1 1507634280 YICCYVKPCPJBHK-CABCVRRESA-N 437.522 -0.603 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ncn(C)n2)CC1 1507737000 WEKUCFYDKXZOFX-ZDUSSCGKSA-N 449.541 -0.969 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)C2CCN(C(=O)C(F)(F)F)CC2)c1=O 1640772409 VTGLAGKTHPCCNK-UHFFFAOYSA-N 430.383 -0.086 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)CC1 1650845897 ADYUASXTDNTUEM-UHFFFAOYSA-N 443.570 -0.413 30 10 IBEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1740574476 LJNQBGUYXYBWQZ-OWCLPIDISA-N 425.511 -0.024 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CCN(C)C(=O)C2)nnc1[C@@]1(OCC)CCOC1 1286824876 JRMFTRLACQJFED-GOSISDBHSA-N 427.527 -0.191 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](N2CCCC2=O)C1 1301477439 APBTXCJFFYYCPR-KBPBESRZSA-N 439.542 -0.608 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[S@](=O)CC)[C@@H]1CCS(=O)(=O)C1 1358962492 QRURFCIBLBMKQJ-MWSMCUOVSA-N 427.552 -0.376 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1cn(C2COC2)nn1 1358984693 DHUFIPKDKZDYOE-CQSZACIVSA-N 432.510 -0.438 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cncn1 1358994867 XWIWFTHURNRDFV-INIZCTEOSA-N 432.510 -0.634 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)[C@H](C)NS(=O)(=O)c3cccc(C#N)c3)C[C@@H]12 1629586389 ALMOPNFHIHEHPK-KSYCFECVSA-N 427.504 -0.505 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2Cc3nnc(C)n3C[C@H]2C(=O)N(C)C)c1 1640375847 ZVEQQDNVCQGXPD-INIZCTEOSA-N 430.490 -0.389 30 10 IBEE N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)NCC34COCCN3CCOC4)C2=O)cc1 1642649037 VJJNZARYHCUETM-QGZVFWFLSA-N 427.461 -0.019 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC[S@](=O)CC)[C@H]1CCS(=O)(=O)C1 1748802843 SHGHPDQYNJHQBJ-OHZJNBGDSA-N 441.579 -0.091 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)N1CCOCC1 1286465815 BPSSFZNZNOXNBC-DLBZAZTESA-N 425.555 -0.013 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCS(=O)(=O)C1 1359024339 KXHRDLILQPHEHU-GJZGRUSLSA-N 430.552 -0.299 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCOC1 1507711577 XMWJYAFOFAOGPO-JKSUJKDBSA-N 427.527 -0.267 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)CS(=O)(=O)c2ccc(OC)cc2)CC1 1558073260 PBBPVSYLOVCURY-OAHLLOKOSA-N 443.547 -0.283 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1722429014 FSOPZMRZZAWZRW-KRWDZBQOSA-N 449.581 -0.449 30 10 IBEE CC(Cn1cc(Br)ccc1=O)=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O 761828970 XOWJPQXJLYKLJJ-UHFFFAOYSA-N 446.283 -0.637 30 10 IBEE C[C@H](CC#N)N(C)S(=O)(=O)NCCN=c1ncnc2n(C)[nH]c(Br)c1-2 800910733 PPIJBUSKKORHEX-SECBINFHSA-N 431.320 -0.020 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2CCC(=O)N[C@H]2C1 1286349805 OWIZGVYKKKLDNM-JYJNAYRXSA-N 436.538 -0.261 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1507640950 WYQDHKWKFLDGOF-YWZLYKJASA-N 448.549 -0.495 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCN(C)CCOC)[C@H]1CCS(=O)(=O)C1 1539216948 YCPMSNTWMFIOLD-INIZCTEOSA-N 433.538 -0.060 30 10 IBEE C=C(Cl)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690345887 GIPUOACUVOCEMZ-RYUDHWBXSA-N 428.902 -0.920 30 10 IBEE C=CCS(=O)(=O)CCn1c(COCC)nnc1N1CCCN(S(C)(=O)=O)CC1 1705937768 DIPPGCOBGGJQAI-UHFFFAOYSA-N 435.572 -0.113 30 10 IBEE C#CCN(C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1C[C@]1(O)CCS(=O)(=O)C1 1722346412 QFTUCIAZBXZUIH-GOSISDBHSA-N 438.531 -0.032 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN/C(O)=C1\N=CC=CC1=O 1722383617 PPFUNCDOBJSXAU-UHHPSXQGSA-N 442.501 -0.221 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCN1CCOCC1 1751232587 ICMJKQXDZBFQNI-GJZGRUSLSA-N 427.531 -0.661 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3ncc(C(=O)OCC)s3)CC2)C1=O 464676811 IJOUYBLZFXHZIM-UHFFFAOYSA-N 435.462 -0.055 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccccc2C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286788998 MLBNNSDMDFCQRV-QGZVFWFLSA-N 437.504 -0.373 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(CCCOCC)C[C@H]2C)CC1 1631606160 YBRQFXBKHOPEDF-QZTJIDSGSA-N 429.587 -0.082 30 10 IBEE C#CCCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1689907669 HHXVPMYWARBANV-UHFFFAOYSA-N 443.552 -0.092 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CC1 522309509 RIBRMDPDGDKRGK-UHFFFAOYSA-N 428.537 -0.035 30 10 IBEE N#Cc1cn(CC(=O)N2CCn3ncc(I)c3C2)c(=O)nc1O 1178734926 ZFVGGGUIWGRZTH-UHFFFAOYSA-N 426.174 -0.336 30 10 IBEE C#CCN(C(=O)c1[nH]n(-c2nc(C)cc(C)n2)c(=O)c1CCO)[C@@H]1CCS(=O)(=O)C1 1291928435 LECXHBOZUOCKMM-CQSZACIVSA-N 433.490 -0.630 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)CC1 1558073018 ITCVRDXLVXGISK-CQSZACIVSA-N 446.576 -0.487 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1C[C@H]2NC(=O)CC[C@@H]2C1 1595755520 XVQKIOOJTWZXSV-HUUCEWRRSA-N 436.538 -0.170 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCN(C(C)=O)CC1 1705598645 NSGBZOSDXZSOLQ-LJQANCHMSA-N 446.577 -0.193 30 10 IBEE C=CCO[C@H]1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1705915779 WFJZPGKXBZVESI-KSSFIOAISA-N 427.527 -0.253 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)N2CCOCC2)CC1 1722447535 JDXLUGRBPQBFKG-INIZCTEOSA-N 443.508 -0.946 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCC(=O)NC 1760555119 XOTMDKICWRHFHR-CYBMUJFWSA-N 433.556 -0.647 30 10 IBEE C[C@H](OC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)CC(=O)NC1CC1 853672045 TZDVHAPMBFZGNZ-LBPRGKRZSA-N 436.490 -0.216 30 10 IBEE C#CCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1358928227 WZPMTPIYUVEXTA-QGZVFWFLSA-N 429.525 -0.377 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCN2CCOC2=O)CC1 1539431743 VWOLXIHYCYODKN-HNNXBMFYSA-N 439.542 -0.514 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1540871527 NRSWDPBGSVQWOQ-AWEZNQCLSA-N 426.543 -0.056 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1750077085 STJVQHIMBBQKJJ-CAOSSQGBSA-N 442.542 -0.253 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CCC2)CC1 1760266426 YGPXYVUCTSTIRA-CQSZACIVSA-N 438.554 -0.231 30 10 IBEE CN(C)[C@@H]1C(=O)/C(=C(/N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@@H]3C[C@@H]12 141407998 JYHCQVWYCGHXGP-CBWZZMGLSA-N 444.440 -0.371 30 10 IBEE C#Cc1ccc(NC(=O)CCN2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)cc1 1167772840 YIARCXSOKQNQDW-IBGZPJMESA-N 432.546 -0.083 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCO[C@H](c3ccc(S(C)(=O)=O)cc3)C2)C1=O 1301370756 YJIKLIISUVHQJU-HNNXBMFYSA-N 435.458 -0.033 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)OCCOC)n2CCN2CCCS2(=O)=O)CC1 1690112426 XSGISYQXADCTOY-KRWDZBQOSA-N 440.570 -0.207 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC(N)=O 1690175303 UKLPESPWYIYNQS-UONOGXRCSA-N 444.583 -0.323 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCOC)[C@@H]1CCS(=O)(=O)C1 1740626612 MIGDIMDRIJWKHS-LSDHHAIUSA-N 430.552 -0.157 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1740627351 PQCHHCIJYUWOSE-GJZGRUSLSA-N 444.579 -0.032 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1748991086 PVZNRIXDSZSKJF-UDJKBAMHSA-N 438.492 -0.489 30 10 IBEE C=CCS(=O)(=O)CCn1c(Cc2ccccn2)nnc1N1CCO[C@@H](C(=O)NC)C1 1749737258 ZZXORRBBSYMPGH-MRXNPFEDSA-N 434.522 -0.184 30 10 IBEE C=CCN(C[C@@H]1CC(=O)N(C(=O)C2CN(S(=O)(=O)C3CC3)C2)C1)[C@H]1CCN(C)C1=O 1857276438 AVMOGUQCKIWSTF-YOEHRIQHSA-N 438.550 -0.496 30 10 IBEE COCCCS(=O)(=O)NCCN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 475751604 YMDMMRTVRLRHQI-UHFFFAOYSA-N 430.552 -0.180 30 10 IBEE O=C(O)c1nnn([C@@H]2CO[C@@H]3[C@@H](OS(=O)(=O)c4ccccc4)CO[C@@H]32)c1C(=O)O 504653041 XOVXZFYKTCNTBS-RDBQEKCUSA-N 425.375 -0.213 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)Cc2cc(F)c(OC)c(S(N)(=O)=O)c2)CC1 733149031 VRWLRPRYNNHGTQ-UHFFFAOYSA-N 440.497 -0.692 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(CC)C(=O)C1 1540862446 BFXKWCRQAVWYEN-ZDUSSCGKSA-N 427.531 -0.751 30 10 IBEE C#CC[C@H](CO)NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1 1636838616 FZXWKQOUYFFDRL-UKRRQHHQSA-N 436.939 -0.078 30 10 IBEE CC(C)(C)OC(=O)C(=O)N1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 1639610258 JCEDYGYJPBKTTA-UHFFFAOYSA-N 436.490 -0.262 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cscn2)c(=O)n1C[C@@H]1CCCO1 497580862 ORACCQWWXUXYNF-AWEZNQCLSA-N 432.527 -0.093 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccncc2)c(=O)n1CCN1CCOCC1 603797960 OQCCYNQFOZYUPW-UHFFFAOYSA-N 427.530 -0.335 30 10 IBEE COCCn1cc(C=c2sc(=C(C#N)C(=O)C3CCC3)n(CC(=O)N(C)C)c2=O)cn1 743726161 HEPWUPLDPVMKAZ-UHFFFAOYSA-N 443.529 -0.287 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc3c2CCN3C(=O)COC)CC1 1466115868 WXLRWVADZRWNQE-UHFFFAOYSA-N 435.506 -0.161 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC)CC1 1643372638 VFQQDGMIXJGGMO-CYBMUJFWSA-N 432.499 -0.945 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ncn(C)n2)CC1 1690146329 LLBMRIZTOAFFON-HNNXBMFYSA-N 446.537 -0.677 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCCO2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1740625278 FCMAYIFLPKAWSH-GJZGRUSLSA-N 445.567 -0.304 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1740960075 KOCJKAUQMFJTLS-ZIAGYGMSSA-N 445.567 -0.504 30 10 IBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(c2nccn(C)c2=O)CC1 482514495 ULMOTJUHOJFCNH-AWEZNQCLSA-N 430.490 -0.332 30 10 IBEE COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@@H]1CCCO1 837849177 PMGDRDYVYYSKJX-ZFWWWQNUSA-N 431.518 -0.524 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@]2(O)CCCN(C(=O)OC(C)(C)C)C2)CC1 1152972300 CHSVUNBFJODDQM-LJQANCHMSA-N 444.554 -0.250 30 10 IBEE C=CCCOCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1286705607 BAFBTVNFUBUTKZ-KBPBESRZSA-N 427.531 -0.305 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1301501352 VEZDNBGJNFGTFT-MJBXVCDLSA-N 438.510 -0.583 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(NC(C)=O)cc3)C2)CC1 1302921743 RMKAAYBTFPUFTQ-MRXNPFEDSA-N 447.517 -0.390 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1358979417 LWIGKYWWDWGMBN-MRXNPFEDSA-N 434.522 -0.790 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)CC1 1455114986 JQFYSLGJOSVWJH-UHFFFAOYSA-N 448.526 -0.040 30 10 IBEE CN1CCN(c2nnc(-c3ccc(C#N)cc3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1=O 1554361089 CNOWFFIKFZCCJS-LJQANCHMSA-N 430.490 -0.355 30 10 IBEE Cn1cc(C(=O)NC[C@@H]2CCCN2C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cn1 1569041112 AKCARFGUJWFNIT-AWEZNQCLSA-N 430.490 -0.120 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](C)N2CCOCC2)CC1 1722438073 SFTBEGMDILTZGS-ZWKOTPCHSA-N 436.582 -0.344 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@@](=O)CC 1760205495 CESFQOYXSBDPBU-QZXCRCNTSA-N 427.552 -0.548 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1771295391 NTSJWZJPCGIWGR-DFEHZGFQSA-N 443.501 -0.006 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCc2ccc(C(=O)N3CCNC(=O)C3)cc2)CC1 524494402 CFYKHDKAYVBLAI-UHFFFAOYSA-N 442.520 -0.612 30 10 IBEE C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)cc1 1472121392 IUSLDZQEUKWHQE-AWEZNQCLSA-N 433.490 -0.041 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)NCC=C)[C@H]1CCS(=O)(=O)C1 1507622118 BJDKDZDRWJGHFC-HNNXBMFYSA-N 434.522 -0.557 30 10 IBEE CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1617200053 BROWSJRQDUGXTO-IAGOWNOFSA-N 441.531 -0.113 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1cnn(C)c1C)[C@@H]1CCS(=O)(=O)C1 1722366171 GGERJZIAKFQNRD-CVEARBPZSA-N 431.522 -0.054 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1ccc(-n2cncn2)nc1 1760194614 MLWYJCKEQJWVSY-HNNXBMFYSA-N 439.505 -0.015 30 10 IBEE O=C(O)c1nnn([C@@H]2CO[C@H]3[C@H]2OC[C@H]3OS(=O)(=O)c2ccccc2)c1C(=O)O 247442546 XOVXZFYKTCNTBS-XYHOJCAOSA-N 425.375 -0.213 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCn1cccn1 1286409046 HVLMHSINTBKBGC-QGZVFWFLSA-N 431.522 -0.029 30 10 IBEE C#CCN(c1nnc(C(=O)NC(CC)CC)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300478827 CLVYVDQSSAWGOS-OAHLLOKOSA-N 438.554 -0.089 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1cc(C)nn1C)[C@H]1CCS(=O)(=O)C1 1300494133 YZNSHHQEWWLUAU-HOCLYGCPSA-N 431.522 -0.054 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(F)F)CC1 1508072855 HSHDWYPWQXJBQS-LBPRGKRZSA-N 435.501 -0.422 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)[C@@H]1C 1540897590 NFWHVGQKCAPLSB-STQMWFEESA-N 448.571 -0.844 30 10 IBEE C#CC1(O)CN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C\c2ccccc2)C1 1646381906 LGZNOAIQSVYZKF-CKDIWJPDSA-N 426.516 -0.414 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@](C)(O)CCOC)[C@@H]1CCS(=O)(=O)C1 1722366351 HSVAEGYVHXUGOW-ZRGWGRIASA-N 439.538 -0.357 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1nncn1CC)[C@@H]1CCS(=O)(=O)C1 1722372467 XCTLWAWWWKFDNE-OAHLLOKOSA-N 446.537 -0.313 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1761362077 AAFVHLCLODHNTC-HUUCEWRRSA-N 442.542 -0.109 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1772566619 LRSNSYIJOHXBLG-QGZVFWFLSA-N 441.540 -0.023 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1286389194 GYKUDSYCLONWIJ-ZIAGYGMSSA-N 443.551 -0.709 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(C(=O)OC)c2)CC1 1561870971 XBQIIWILSDTUCB-UHFFFAOYSA-N 435.911 -0.100 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(Cc3ccc(C)cc3)C2=O)CC1 1682221220 LGVNKTZLBBWMCK-GOSISDBHSA-N 433.534 -0.109 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)COC)[C@@H]1CCS(=O)(=O)C1 1689979463 BQHINQCGLIZKJU-SOUVJXGZSA-N 447.583 -0.203 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCC(=O)N2CCOCC2)CC1 1722432779 DUWBWIZRVUXQOQ-QFIPXVFZSA-N 446.552 -0.066 30 10 IBEE C=CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1749755746 LEALWIAAIUJOAG-CQSZACIVSA-N 444.583 -0.144 30 10 IBEE Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 254760258 VGDHNEMIDQJOIQ-XNIJJKJLSA-N 430.381 -0.626 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2cccc(CN3CCS(=O)(=O)CC3)c2)CC1 493918636 CRIDICLOXKQNGL-UHFFFAOYSA-N 434.562 -0.023 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCO[C@]2(CCS(=O)(=O)C2)C1 1452261162 SJASGXHOKYPAJS-SUMWQHHRSA-N 427.504 -0.359 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(S(=O)(=O)NCc3ccccc3)CC2)C1=O 1452932478 DRBLPOXYHSXGCA-UHFFFAOYSA-N 449.489 -0.858 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1508085357 GKYXWFHBKDFIMD-GFCCVEGCSA-N 436.494 -0.069 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCN1CCCO 1539178327 GUQNUGBYRDZYIP-IRXDYDNUSA-N 440.570 -0.473 30 10 IBEE C#CCN(c1nnc([C@H](C)OCCOC)n1C[C@H]1CCC(=O)N1)[C@H]1CCS(=O)(=O)C1 1588035941 ZSOZXWWCXIVOQE-XHSDSOJGSA-N 439.538 -0.093 30 10 IBEE CNS(=O)(=O)c1ccccc1N1CCN(S(=O)(=O)N(CCC#N)CCOC)CC1 410119463 DLHWAUYALRLBMJ-UHFFFAOYSA-N 445.567 -0.176 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccncc2)c(=O)n1CCN1CCOCC1 603797539 HKPRQBSAANNBMH-UHFFFAOYSA-N 425.514 -0.558 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 1213521996 JFEQTWKLSOTYHJ-UHFFFAOYSA-N 426.520 -0.413 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1NC(=O)CC1(C)C 1300309167 GFJAGCMHOAXASY-SOUVJXGZSA-N 438.554 -0.016 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)(F)F 1359240871 ZBVZNEGKOXZULX-LLVKDONJSA-N 440.448 -0.088 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc3c(c2)CCN3C(=O)COC)CC1 1671003235 RFLYPLMYKKCHGQ-UHFFFAOYSA-N 435.506 -0.161 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CC)c(=O)n1CCN1CCOCC1 512740255 ZMCREKBRJOCVSV-UHFFFAOYSA-N 442.545 -0.736 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1286773836 TZVMVWSMOXDORH-QAPCUYQASA-N 445.542 -0.599 30 10 IBEE C=CCNC(=O)Cn1c(C2CCC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1359300140 VBTLQWIUSDZTQN-UHFFFAOYSA-N 431.541 -0.171 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(C)c1 1539325688 LSWKYOKBMBDXLY-KRWDZBQOSA-N 431.522 -0.144 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](COC)OC 1722383470 IBOHBGATWSHIOO-JKSUJKDBSA-N 425.511 -0.655 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCC(=O)N2CCOCC2)CC1 1722432778 DUWBWIZRVUXQOQ-JOCHJYFZSA-N 446.552 -0.066 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2ccc(N3CCN(C)CC3)cc2)CC1 1251669312 DPPNWDVRIOPGBN-UHFFFAOYSA-N 448.593 -0.224 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@@](=O)CC 1300579391 URWNAZFQBFUIDE-OLRZCDJHSA-N 441.579 -0.158 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1358948363 ATQKHLNZWGIVBS-UONOGXRCSA-N 431.540 -0.885 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](C(=O)OC)C1 1359291982 GCAQIMAXWQJQRJ-CHWSQXEVSA-N 428.515 -0.420 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCS(=O)(=O)C1 1740900079 LGTIXZLXOYWLPE-KGLIPLIRSA-N 433.556 -0.332 30 10 IBEE C=CCN(CC=C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1749560576 RAQGHFBKHQNZQU-CJNGLKHVSA-N 433.556 -0.384 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1CCN1CCOCC1 505656695 FKHPMWIYEGNPBV-UHFFFAOYSA-N 444.561 -0.687 30 10 IBEE CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@](C)(C#N)CC(=O)OC(C)(C)C)CC2)CC1 505784855 ZJIYIQFGTIRRBV-IBGZPJMESA-N 443.570 -0.116 30 10 IBEE C=CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)N(C)C)cc2S(N)(=O)=O)CC1 557472792 FMFDRNPSTUYRHS-UHFFFAOYSA-N 445.567 -0.992 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(=O)N(C)C)c2=O)cn1 735069701 ZKDKKJSWPZLOQN-UHFFFAOYSA-N 428.518 -0.614 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCCOC3)n(CC(N)=O)c2=O)cn1 794624637 YFOFKXSGTDZEPF-CQSZACIVSA-N 429.502 -0.500 30 10 IBEE C#CCCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1286335077 DJUZUWZURDNWRQ-UHFFFAOYSA-N 427.509 -0.145 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](OC)C1 1286790571 GFZPYGGHCIUMCR-HUUCEWRRSA-N 442.542 -0.472 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCc3ncc(Br)n3C2)CC1 1313422252 LXWZIKHURCENCU-GFCCVEGCSA-N 445.343 -0.245 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCCCO)[C@H]1CCS(=O)(=O)C1 1588054503 NWKUJPBDYDDREP-CVEARBPZSA-N 444.579 -0.031 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCS(=O)(=O)N(C)C)CC1 1705635212 TZHWUTIJNPZAIM-LJQANCHMSA-N 440.570 -0.423 30 10 IBEE C=CCNC(=O)Cn1c(COCC)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1705908308 NHIZZTMWKDJSJJ-UHFFFAOYSA-N 428.497 -0.063 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](C)OC)CC1 1722444783 NUMWYLITBCAAAM-UONOGXRCSA-N 426.543 -0.111 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1760522107 LUFVIZGJJBIVAP-MRXNPFEDSA-N 433.513 -0.342 30 10 IBEE COC(=O)CCN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 486981561 OGCGTQOMZVECRT-UHFFFAOYSA-N 430.508 -0.396 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)COC)CC1 559003998 JPRPGHFKVLMMJX-OAHLLOKOSA-N 442.542 -0.518 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc(C(=O)OCC)cc1)[C@@H]1CCS(=O)(=O)C1 746150665 ADIJXKMDHHGFPL-OAHLLOKOSA-N 442.515 -0.210 30 10 IBEE CCNC(=O)CN1CCN(c2nnc(CC)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1547768397 YAIBASPHBXSGIN-VHEBQXMUSA-N 430.513 -0.375 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)N(C)C)[C@@H]1CCS(=O)(=O)C1 1588028965 BBGLPAJVBNIMGN-QLFBSQMISA-N 446.599 -0.535 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCc1ccn(C)n1)[C@@H]1CCS(=O)(=O)C1 1588053275 CAYJQVDROZKOJL-CVEARBPZSA-N 431.522 -0.168 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)c1 1628036060 HMNVQYLABLJRJI-AWEZNQCLSA-N 426.516 -0.141 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](Cc2ccccc2)CN2CCOCC2)CC1 1684759030 CHNGFILHMRAHDC-HXUWFJFHSA-N 449.577 -0.275 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCNC(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 1689987777 BYPVKRFVSNMOBN-HUUCEWRRSA-N 436.538 -0.372 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1705566936 SAJJDVYBFYAWOV-UONOGXRCSA-N 443.551 -0.709 30 10 IBEE C=CCNC(=O)Cn1c(COCC)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1749681263 ZZKKKXPAKDVARY-UHFFFAOYSA-N 428.497 -0.063 30 10 IBEE C=CCSCCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760569315 KSGFUFSJJBIDDX-CQSZACIVSA-N 433.538 -0.533 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1CCC[C@@H]1NC(=O)NC1=O 1740725343 PSGLNTDLRFCMNC-ZJNRKIDTSA-N 437.526 -0.131 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1C[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1748818001 ULNXWSQIGIRGRZ-XHSDSOJGSA-N 442.563 -0.157 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1750077572 WPBLHABEBDJDOH-KBPBESRZSA-N 433.556 -0.163 30 10 IBEE C#CCC(CC#C)C(=O)NCCS(=O)(=O)N1CCN(C(=O)C(CC#C)CC#C)CC1 806539613 TXGAHCGXHGNFGQ-UHFFFAOYSA-N 429.542 -0.098 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNC(=O)CCCc2ccccc2)CC1 1312901427 RHZAJBYRVFAAJK-UHFFFAOYSA-N 435.550 -0.080 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CCC(=O)N2)C1 1507589181 USYRPHMMXRRPHV-HNAYVOBHSA-N 436.538 -0.117 30 10 IBEE N#Cc1cn(C2CN(C(=O)[C@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)C2)c(=O)nc1O 1558806359 MPGGTXQKLCGMBH-DOTOQJQBSA-N 441.419 -0.453 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(CCOC)C(=O)C1 1595798422 PFCATUKAGIEHBG-HNNXBMFYSA-N 427.527 -0.322 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC4(C[C@H](O)CNC4=O)C3)CC2)cc1 1634491563 DKLSQPCCQOSBCW-INIZCTEOSA-N 432.502 -0.332 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)CC1 1674724930 PDLRWSFLKPZMMW-UHFFFAOYSA-N 435.506 -0.025 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1689932021 OWSOCEUQVBPJQP-HZPDHXFCSA-N 436.538 -0.165 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1690528310 ZHDDISLCNVTJJP-CYBMUJFWSA-N 433.556 -0.190 30 10 IBEE C#CCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1748752607 ZITIPUKYMPWDGF-HNNXBMFYSA-N 448.549 -0.479 30 10 IBEE CC(=O)NCCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1750030376 KCBICJCDODPXCA-KRWDZBQOSA-N 436.476 -0.510 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1cnn(C)c1)[C@@H]1CCS(=O)(=O)C1 1760179537 UJWRRUDWKDDHPX-MRXNPFEDSA-N 431.522 -0.077 30 10 IBEE C=CCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871632951 UBDLKUNTKDELNS-UHFFFAOYSA-N 438.492 -0.603 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 2255698448 PPPDZMWKPOKQHF-VXGBXAGGSA-N 437.306 -0.176 30 10 IBEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CCO)CS[C@H]12)c1csc(N)n1 616582602 JXSLWJYICNOZKD-HBWVYFAYSA-N 427.464 -0.803 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCn2cncn2)CC1 1359041135 ODZSVOUUCRYDMD-AWEZNQCLSA-N 449.541 -0.854 30 10 IBEE C#CCN(c1nnc(Cc2cccnc2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1539226056 UCHDWIMGZCIBFA-MRXNPFEDSA-N 437.547 -0.065 30 10 IBEE CC(C)NC(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1541698601 QHDUPCAOJYTQAP-INIZCTEOSA-N 436.476 -0.512 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(CC)CC)n2CCNS(C)(=O)=O)CC1 1705632429 PUIICYVMZFHLOA-UHFFFAOYSA-N 425.559 -0.499 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)CC)CC1 1740705393 GBHWMLAXEOUTTF-HNNXBMFYSA-N 436.538 -0.370 30 10 IBEE CC(=O)N1CCN(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)C[C@@H](C)C#N)CC1 1741056271 FLCJBOYAPDRICH-LSDHHAIUSA-N 440.574 -0.352 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCO[C@H]1C 1748672681 WQESHYNUWQFVEU-XSWJXKHESA-N 427.527 -0.391 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCNS(C)(=O)=O)CC1 1748979238 WLHBHRBRDMXASJ-IBGZPJMESA-N 440.570 -0.377 30 10 IBEE CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@H]1CCCO1 837854414 ZNCHJNQATBAYNU-MRXNPFEDSA-N 445.545 -0.132 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1286786001 METKJGBGEXYVJK-STQMWFEESA-N 430.469 -0.996 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](COC)C1 1286820174 GOOBVVBAAXXDNF-HUUCEWRRSA-N 448.567 -0.367 30 10 IBEE C#C[C@@H](CO)NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 1309985409 WEENMLHLPUCESM-HNNXBMFYSA-N 438.506 -0.340 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)CC=C)CC1 1359036053 LLOLZHORLPZQPB-MRXNPFEDSA-N 441.579 -0.464 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)NC(C)C)CC1 1359038412 VJWZCGFRNAFQSV-UHFFFAOYSA-N 437.570 -0.517 30 10 IBEE O=C(CCN/C(O)=C1/N=CC=CC1=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1 1565808626 OOGRWGYOFURWAR-HNENSFHCSA-N 440.522 -0.008 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCn1ccnn1)[C@@H]1CCS(=O)(=O)C1 1722365022 BSOZWUVNCHVHOK-HUUCEWRRSA-N 432.510 -0.462 30 10 IBEE CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@H](C)C#N)CC1 1722796791 CQKSKJAWUTUOCJ-NVXWUHKLSA-N 437.570 -0.060 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1748978879 RKNKGZDFEZFRQK-HRAATJIYSA-N 445.524 -0.326 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](CNC(C)=O)C1 1749650898 JCKJBMFMKFQSOA-HIFRSBDPSA-N 441.558 -0.457 30 10 IBEE CCc1nnc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)n1Cc1ccc(C#N)o1 1764894211 CHASXYRPVGZXIO-UHFFFAOYSA-N 427.465 -0.139 30 10 IBEE N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccoc2)c(=O)n1CCN1CCOCC1 727415538 UPOAIRISWJAVQP-UHFFFAOYSA-N 428.514 -0.040 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(C)C)C(=O)C1 1286788526 YAJMGQAVMNUJFY-OAHLLOKOSA-N 438.554 -0.213 30 10 IBEE C#CCN(c1nnc(COCC)n1Cc1ccc(C(N)=O)nc1)[C@@H]1CCS(=O)(=O)C1 1358966989 AZRJXQLSFTVYMK-OAHLLOKOSA-N 432.506 -0.017 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CCS(=O)(=O)CC2)nnc1[C@@]1(OCC)CCOC1 1508149450 VFTHFYJPILIPGG-QGZVFWFLSA-N 448.567 -0.234 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OCCOC)c(C)c2)CC1 1561868884 JUGCMNWEWYDYKO-UHFFFAOYSA-N 431.536 -0.206 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCN2CCCS2(=O)=O)CC1 1690131438 ZSMQBGWNMIQERL-UHFFFAOYSA-N 435.554 -0.809 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCCCS2(=O)=O)CCO1 1698492508 CUGDOJFIUITLQM-ZNMIVQPWSA-N 443.551 -0.124 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1705885175 KAOUSHJWNSMAMD-HUUCEWRRSA-N 442.542 -0.472 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(C(N)=O)CCCC2)CC1 1748989278 KAFKWCSVHSPFMJ-INIZCTEOSA-N 434.566 -0.019 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C(=O)NC)C1 1760274683 MDNKEGUSKRYDRB-OLZOCXBDSA-N 430.556 -0.794 30 10 IBEE Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CCN2CCOCC2)c1=O 505655424 CVLDAZWJKLWDAY-UHFFFAOYSA-N 442.545 -0.934 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1286786515 FUKDLJYWGBMTSI-UHFFFAOYSA-N 427.513 -0.316 30 10 IBEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1301258352 QLVRHJARGWUPTJ-GJZGRUSLSA-N 442.542 -0.485 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCC(C)(C)O)[C@@H]1CCS(=O)(=O)C1 1539201423 AAHYUWWNFBRNJT-UONOGXRCSA-N 447.583 -0.324 30 10 IBEE COC[C@H](F)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1555274386 BQQOJLMSOWTSBQ-RDBSUJKOSA-N 432.478 -0.676 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN2C(=O)c3ccccc3C2=O)CC1 1680967985 CIXMDARMQZFLOQ-UHFFFAOYSA-N 433.490 -0.533 30 10 IBEE O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21 33833862 MEHCTOVFPFJFEW-ZCTYLCMHSA-N 432.381 -0.107 30 10 IBEE biogenic,in-vitro C=CCNC(=O)CN1CCN(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)CC1 479912379 KDOGVJOGYRTXNH-UHFFFAOYSA-N 428.537 -0.043 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)CC1 1311991183 IZXLCYSIEQAXNG-UHFFFAOYSA-N 425.486 -0.260 30 10 IBEE COC(OC)C(=O)N1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 1469991214 ITTOSELNDWKEIG-ZDUSSCGKSA-N 438.506 -0.207 30 10 IBEE CCN(C)C(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1547313019 HOTIPAQIGHFVKV-INIZCTEOSA-N 436.476 -0.558 30 10 IBEE C=CCNC(=O)c1cccc(S(=O)(=O)N2CCS(=O)(=O)C[C@@H]2CC(=O)OC)c1 1561817648 CHSRMVYOXYOBGZ-AWEZNQCLSA-N 430.504 -0.047 30 10 IBEE CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(S(=O)(=O)N=S(C)(C)=O)CC2)CC1 1658649616 HRHCYTGHNFDWQO-MRXNPFEDSA-N 448.615 -0.731 30 10 IBEE C#CCN1CCC[C@H](NC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)C1 1665659067 VKOFABPPNUVGEW-SFHVURJKSA-N 434.566 -0.070 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@H]2CCC[C@H](C(F)(F)F)O2)CC1 1671159060 LJFWQKNYYWDKOT-CHWSQXEVSA-N 433.474 -0.099 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCCS(C)(=O)=O 1705534399 HILDBQUHPHDSDJ-OAHLLOKOSA-N 447.583 -0.105 30 10 IBEE CNC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCS(=O)(=O)NC)CC1 1711409347 DGIFGDUINFBPNL-UHFFFAOYSA-N 432.510 -0.173 30 10 IBEE CCc1nnc(N2CCN3C(=O)N(CC)C(=O)[C@H]3C2)n1CCN/C(O)=C1\N=CC=CC1=O 1727619674 LLDBFXHHEUXLHV-PHODEOQFSA-N 442.480 -0.160 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccc(S(=O)(=O)N(C)C)c2)nnc1N1CCNC(=O)C1 1749655770 RTMDLGBOBNCUER-UHFFFAOYSA-N 447.521 -0.566 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(=O)NC)C1 1760274684 MDNKEGUSKRYDRB-QWHCGFSZSA-N 430.556 -0.794 30 10 IBEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)CC1 1890918315 ZHFZNRXJMZANCQ-IBGZPJMESA-N 447.623 -0.375 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC[C@@H]1NC(=O)NC1=O 1286432182 ZYJPUEPNCSZEIE-GJZGRUSLSA-N 432.506 -0.369 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1300308383 BVMZVMUKYOTSBA-SOUVJXGZSA-N 445.567 -0.496 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)nc2)CC1 1300682618 HYDJNRMWIZBRIM-AWEZNQCLSA-N 446.537 -0.814 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1301458386 URMWLLWTGUUOIZ-RDBSUJKOSA-N 426.499 -0.268 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1359333373 VWAURMKVDKWXKR-RBSFLKMASA-N 428.511 -0.257 30 10 IBEE C#CCN(c1nnc(C2CC2)n1CCN1CCN(C(C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1539215848 KEVQUMRZMZJZTC-GOSISDBHSA-N 434.566 -0.054 30 10 IBEE CCNC(=O)CN1CCN(c2nnc(CC)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1547768394 YAIBASPHBXSGIN-HNENSFHCSA-N 430.513 -0.375 30 10 IBEE C#CCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1587851720 NWZYDLRHJQHUJR-AWEZNQCLSA-N 441.496 -0.891 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCOC(C)C)[C@H]1CCS(=O)(=O)C1 1588030128 POHRCTHIQJFHRM-GJZGRUSLSA-N 447.583 -0.060 30 10 IBEE C=CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(=O)NC)C1 1301223544 XSOBMTZYRJRGGF-HUUCEWRRSA-N 442.542 -0.472 30 10 IBEE C#CCN(c1nnc([C@H]2CCCCO2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1358962273 NDVMLOOTLPYRPS-LSDHHAIUSA-N 445.567 -0.304 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N[C@@H](C)CC)CC1 1359029461 YNOVHSVOISCNAA-HOTGVXAUSA-N 439.586 -0.052 30 10 IBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2CCOCCS(C)(=O)=O)CC1 1507726708 KQPPOVZUYIKNOZ-UHFFFAOYSA-N 449.581 -0.044 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN([C@@H](C)C(=O)NC2CC2)CC1 1508079870 FWPKKSOKUQXFMX-HNNXBMFYSA-N 439.524 -0.174 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCOC[C@@H]1C 1740685657 JLWRJFFQWSGKKB-DLBZAZTESA-N 425.555 -0.013 30 10 IBEE C#CCCCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1748697105 DJROBMYHBRLSGT-UHFFFAOYSA-N 440.512 -0.347 30 10 IBEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1749755745 LEALWIAAIUJOAG-AWEZNQCLSA-N 444.583 -0.144 30 10 IBEE C=CCCOCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1286710573 AMVVNHISUHHGBA-OAHLLOKOSA-N 447.583 -0.146 30 10 IBEE C=CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C(=O)NC)C1 1359337175 LAYVJMAGGYDZQD-OLZOCXBDSA-N 432.572 -0.241 30 10 IBEE C=C(C)COCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@@]1(OCC)CCOC1 1539759318 GTTUDGUKVVDZSI-IIBYNOLFSA-N 448.524 -0.330 30 10 IBEE C#CCNC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)NCC(N)=O)ccc2Cl)CC1 1556347242 XNGMGXRLAXWHHW-UHFFFAOYSA-N 440.909 -0.295 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](COC(C)C)NC(=O)OC(C)(C)C)CC1 1558074750 HRHRMQWAUWOQGP-HNNXBMFYSA-N 432.543 -0.084 30 10 IBEE N#C[C@@]12CN(C(=O)N[C@H]3CCCN(CCN4CCOCC4)C3)C[C@H]1CS(=O)(=O)C2 1565266769 UZWGXPAJYVDPME-LNLFQRSKSA-N 425.555 -0.637 30 10 IBEE C#CCN1CCN(c2nnc(Cc3ccccn3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1588848459 GMXFFAFZNCMGJG-HXUWFJFHSA-N 430.534 -0.431 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1722699244 SSNRUONGUZOKQI-HOCLYGCPSA-N 433.538 -0.341 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H]([C@H]2CCCO2)C1 1749651132 OETMLLWTUCPSTJ-RRFJBIMHSA-N 442.542 -0.425 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)NCC)CC1 1749721993 YIGQXOPPRSOPPJ-UHFFFAOYSA-N 441.558 -0.131 30 10 IBEE CS(=O)(=O)NCC1CCN(CC#CCN2CCC(CNS(C)(=O)=O)CC2)CC1 510168401 IPQFAHAFAUWHHL-UHFFFAOYSA-N 434.628 -0.488 30 10 IBEE C#CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCS(=O)(=O)C1 729330952 JEPSJAGNOIELIP-INIZCTEOSA-N 426.516 -0.030 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)CC1 1224169264 ZLKAOYBVFSKTHK-UHFFFAOYSA-N 428.536 -0.474 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCC=C)c2)CC1 1471450965 MAASKKUUBOJKIQ-UHFFFAOYSA-N 426.520 -0.624 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCCN(C)C)C1=O 1527057382 IWWXKFINSKKOOS-QGZVFWFLSA-N 441.488 -0.406 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1705494669 DGKQRVCWGKAKAK-KGLIPLIRSA-N 448.571 -0.992 30 10 IBEE C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(=C(N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 2297731806 GLFJCEVWKWQSJP-IWVLMIASSA-N 442.424 -0.595 30 10 IBEE C=CCOC[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)OC 435933892 HAJHBNRNPDBNGL-FPCVCCKLSA-N 430.523 -0.044 30 10 IBEE C=C(Cl)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1301036285 BSZUMPUXHSWGBO-GFCCVEGCSA-N 449.903 -0.552 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)cc2)CC1 1455116041 VSTSAVZNIROOBI-UHFFFAOYSA-N 428.536 -0.725 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)CC1 1588199401 NTOPOGUJEAJUNM-UHFFFAOYSA-N 444.535 -0.402 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(C)(C)O)[C@@H]1CCS(=O)(=O)C1 1705564404 BYCKJKMVNJWVOB-ZIAGYGMSSA-N 430.552 -0.422 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCN(C)C(C)(C)C1 1722374156 VBNALDVOKCYZDU-KRWDZBQOSA-N 435.598 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](C)O[C@@]2(CCOC2)C1 1301501518 YRTMEVFERFRTEG-CLCXKQKWSA-N 439.538 -0.133 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCSCCCO)[C@H]1CCS(=O)(=O)C1 1358961661 CQXRYIHNVAZBQF-GJZGRUSLSA-N 441.579 -0.029 30 10 IBEE Cn1ccc(=O)n(CCCNC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)c1=O 1618821812 FFBRYJZYEBLDPQ-UHFFFAOYSA-N 433.490 -0.428 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@]1(O)CCO[C@H]1C)[C@H]1CCS(=O)(=O)C1 1689988053 IAKQFBCFWGBKCS-YZVOILCLSA-N 432.506 -0.098 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](F)COC)CC1 1722444981 RADCQNRSOXEONL-UKRRQHHQSA-N 444.533 -0.161 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)CC1 1740589739 AZTGOGFBWHQHLP-KRWDZBQOSA-N 440.570 -0.207 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NC 1760116451 HKQIWMBBWQFKHP-UONOGXRCSA-N 426.543 -0.159 30 10 IBEE CC1=CC=CC(=C(C2C(=O)N(C)C(=O)N(C)C2=O)C2C(=O)N(C)C(=O)N(C)C2=O)C1=O 1120554 XNSOXEQUUMEEEK-UHFFFAOYSA-N 428.401 -0.299 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1300412157 YMMMQCQAMXMQSG-LSDHHAIUSA-N 445.567 -0.352 30 10 IBEE CC(C)NC(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1303447064 BVBPYWBHXIGWAD-MRXNPFEDSA-N 436.476 -0.512 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCOC2)CC1 1507729914 LEXPWMMOQYWDAM-DLBZAZTESA-N 438.554 -0.597 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCOC[C@H]2CNS(C)(=O)=O)s1 1631352811 AEGXLTAEZJSXLQ-GFCCVEGCSA-N 437.565 -0.469 30 10 IBEE C#CCN(c1nnc(COCC)n1CC1(C(N)=O)CCOCC1)[C@H]1CCS(=O)(=O)C1 1705568109 HSPGXEZYHRUICV-HNNXBMFYSA-N 439.538 -0.277 30 10 IBEE CCOC(=O)/C=c1\s/c(=C\c2ccc(C#N)cc2)c(=O)n1CC(=O)N1CCOCC1 3339829 RQZIIMTUYIVNRG-KODDWTJMSA-N 427.482 -0.187 30 10 IBEE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@@H](O)[C@@H]12 169296008 MHIGBKBJSQVXNH-RSEFGOHZSA-N 442.424 -0.438 30 10 IBEE O=C(CN1CCN(CC#CCN2CCN(CC(=O)N3CCCC3)CC2)CC1)N1CCCC1 472775305 YZCNMPXPMJVYPR-UHFFFAOYSA-N 444.624 -0.530 30 10 IBEE CN(C)c1ncncc1NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 546194664 SGXSIRXYRUUCKI-UHFFFAOYSA-N 443.489 -0.114 30 10 IBEE C=Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@H]3CCCO3)c2=O)cn1 772278021 JVWDHZCHGZZOKV-MRXNPFEDSA-N 441.513 -0.252 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 1455115113 MCVPRFPCGPTASG-UHFFFAOYSA-N 426.520 -0.647 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1539179908 TZTZRKNAYDYQHO-HOTGVXAUSA-N 426.543 -0.599 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1cn(C2COC2)nn1 1539324189 QEJDIJLAIMJKNZ-HNNXBMFYSA-N 429.506 -0.146 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(N2CCNC2=O)CC1 1690644532 QVSIWCACRGQPJK-HNNXBMFYSA-N 439.542 -0.209 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCC[C@@H]1NC(=O)NC1=O)[C@H]1CCS(=O)(=O)C1 1722372511 YATGSNNKQUPZQL-GJZGRUSLSA-N 434.522 -0.155 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NC 1760116452 HKQIWMBBWQFKHP-ZIAGYGMSSA-N 426.543 -0.159 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@@]3(CNC(=O)C3)C2)CC1 434744318 HTPPHZGMKKCKHQ-HXUWFJFHSA-N 431.518 -0.397 30 10 IBEE C=C(C)Cn1c([C@@H]2COCCO2)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 559005623 QORRTFYIXKOTCZ-INIZCTEOSA-N 442.542 -0.359 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1C[C@@H]1CCCO1 743728536 LOSRIHWHRQOZKE-INIZCTEOSA-N 443.529 -0.263 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1NC(=O)CC1(C)C 1359018788 CIXQGPJASFEMJH-KGLIPLIRSA-N 426.543 -0.111 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C)n2CCS(=O)(=O)N2CCSCC2)CC1 1359041751 HIRXXRJMPIWOCT-UHFFFAOYSA-N 440.595 -0.069 30 10 IBEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1359133209 NFCHCARGXGRZPX-CVEARBPZSA-N 440.526 -0.068 30 10 IBEE COCCN1C[C@@H](Cn2c(CN3CCCC3=O)nnc2N2CCO[C@H](C#N)C2)CC1=O 1619930137 CLGDPDLVGNWLDM-JKSUJKDBSA-N 431.497 -0.376 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@H](C#N)C3)n2CCCCCO)C1 1770350609 ORBPQOHFCZKLCA-HUUCEWRRSA-N 428.515 -0.498 30 10 IBEE CS(=O)(=O)NCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1771366386 OEQYQXUCISMINQ-GJZGRUSLSA-N 436.542 -0.655 30 10 IBEE COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1OC 245240982 VXUKDVBPBWVORY-JMMQVDSGSA-N 445.436 -0.517 30 10 IBEE C=CCNC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=C)C)CC1 515313760 APSIZQMANAYUQF-HNNXBMFYSA-N 425.559 -0.111 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1286298001 DWYPULDKIMEBIX-SOUVJXGZSA-N 429.568 -0.080 30 10 IBEE C#CCN(c1nnc([C@H](C)OCCOC)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1286385524 NQBWKSQPZWOWMM-LSDHHAIUSA-N 427.527 -0.283 30 10 IBEE C#CCCCn1c(-c2cnccn2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1358927058 LRYCACJBBYUFSL-UHFFFAOYSA-N 438.492 -0.344 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1358964286 WXUIEMCFUQKEKV-CVEARBPZSA-N 437.522 -0.733 30 10 IBEE C#CCN(CCOC)c1nnc(Cn2nc(C)cc2C)n1C[C@]1(O)CCS(=O)(=O)C1 1507713480 LGVNGCFTKVNFDP-LJQANCHMSA-N 436.538 -0.225 30 10 IBEE C=CCn1c(Cc2cccnc2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1595418652 UNGQSJZLSIPSLG-UHFFFAOYSA-N 425.493 -0.043 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCC(O)CC3)cc2)CC1 1684280025 FIHLMNMMWXZPGL-UHFFFAOYSA-N 435.550 -0.058 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1 1686054772 CZHCCTMQMXWRBF-GJZGRUSLSA-N 440.526 -0.460 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCOCC1(C)C 1723954875 DXLWUXHRPIQCQS-HUUCEWRRSA-N 441.558 -0.272 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1750077577 WPBLHABEBDJDOH-ZIAGYGMSSA-N 433.556 -0.163 30 10 IBEE C[C@H](C(=O)OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)n1cnc(C#N)n1 798744719 BAOATBRTWUFKSC-OAHLLOKOSA-N 446.489 -0.072 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)CC1 1175515228 TXLNRSBFCOMQPS-KRWDZBQOSA-N 432.502 -0.081 30 10 IBEE COC(=O)[C@@]1(N2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)CCOC1 1301069505 CUHRVBUHIJYAND-LJQANCHMSA-N 436.490 -0.799 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCSCCCO)[C@@H]1CCS(=O)(=O)C1 1358961660 CQXRYIHNVAZBQF-CABCVRRESA-N 441.579 -0.029 30 10 IBEE CC1=C2C(=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H]2O)C(=O)c2c(O)cccc21 1616048292 RERWXFYXXMUCKE-VSSLKZNWSA-N 442.424 -0.294 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(S(=O)(=O)CC(C)C)CC2)CC1 1685895314 YTQVDYNYRINOQZ-UHFFFAOYSA-N 449.599 -0.769 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(C(N)=O)CCCC2)CC1 1690111455 BZPZXPWIVBEBAE-HNNXBMFYSA-N 437.570 -0.311 30 10 IBEE C=CCNC(=O)Cn1c(CC)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1690672042 GHHDIEJYUSIQLT-OAHLLOKOSA-N 426.543 -0.227 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN1S(C)(=O)=O 1705477758 RQLVFTNCGOKWSY-HZSPNIEDSA-N 432.572 -0.230 30 10 IBEE C=CCCOCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(=O)NC)C1 1705829823 CULAZQAIVYTVGE-CABCVRRESA-N 427.527 -0.276 30 10 IBEE CNC(=O)N1CCN(c2nnc([C@@H]3CCOC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1711411081 CUJLKYWQYZMBFJ-ZFDMEJTGSA-N 444.496 -0.230 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCO[C@H]1C 1748672682 WQESHYNUWQFVEU-YRBFXIGRSA-N 427.527 -0.391 30 10 IBEE COCCN(CC(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1=O)S(C)(=O)=O 1854249497 VXMVTVSJBBCYJM-UHFFFAOYSA-N 426.470 -0.224 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2ccc(-n3[nH]c(CC(=O)OC)cc3=O)cc2)CC1 512709679 DJLMPHQFKGVSKZ-UHFFFAOYSA-N 441.488 -0.059 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)CC1 1175514787 IOOAWMYPTFAHQD-OFQRWUPVSA-N 429.568 -0.676 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@@H]1COCCO1 1286411141 ZJXZNVWQIVVASG-IAGOWNOFSA-N 437.522 -0.511 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(CCOC)C(=O)C1 1595467772 ZGGAQXQPLWFGBD-UHFFFAOYSA-N 442.480 -0.477 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C)C1=O 1596831429 NNQHWTIKLMDGCB-LBTNJELSSA-N 439.542 -0.315 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)[C@H](C)CSC)CC2)CC1 1636479978 JFCPDCYMVJCKGB-OAHLLOKOSA-N 430.596 -0.164 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1690130328 DYOWKYSYOITGFH-QGZVFWFLSA-N 449.581 -0.563 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCOCC)CC1 1722437710 PHKKFBKJEWTYPC-MRXNPFEDSA-N 426.543 -0.597 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@H](O)CNC(=O)OC(C)(C)C)n1 2247817066 RIVCDMZQSWWJSX-NSHDSACASA-N 425.295 -0.270 30 10 IBEE CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2248395727 PXORBNHVKNLTQX-VIFPVBQESA-N 441.319 -0.034 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3CC)CC1 1194098757 YOIQLRNYXNINLR-UHFFFAOYSA-N 428.492 -0.612 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC(F)F)CC1 1359044525 IIPIPXGUDZLYRP-ZDUSSCGKSA-N 437.451 -0.424 30 10 IBEE C#CCN(c1nnc(C2CC2)n1CC1(O)CCS(=O)(=O)CC1)[C@H]1CCS(=O)(=O)C1 1507630698 FUYKGFVYORCKPQ-HNNXBMFYSA-N 442.563 -0.278 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1conc1COC 1507652198 DZPOUETUCMXUJR-QGZVFWFLSA-N 448.505 -0.134 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1508059580 XQMDSOOCRKRJES-UONOGXRCSA-N 433.556 -0.190 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(F)(F)C1 1508090398 IAMPEGGPEOFXBA-GFCCVEGCSA-N 434.469 -0.241 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1539017329 ZNOLBHSVSMWUDA-GJZGRUSLSA-N 426.543 -0.063 30 10 IBEE O=C(CCN/C(O)=C1\N=CC=CC1=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1 1565808627 OOGRWGYOFURWAR-VHEBQXMUSA-N 440.522 -0.008 30 10 IBEE COC(=O)C[C@@H]1CS(=O)(=O)CCN1C(=O)c1cc(S(=O)(=O)CC#N)ccc1F 1648600186 KFECUDBOCJMYLL-LLVKDONJSA-N 432.451 -0.075 30 10 IBEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCOC2(CCS(=O)(=O)CC2)C1 1653806954 GERZYKAUFMSGFO-UHFFFAOYSA-N 427.504 -0.469 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCSC2)CC1 1722437715 PLXQWQRXCRBICR-CRAIPNDOSA-N 425.580 -0.197 30 10 IBEE CC(=O)N1CCN(CCn2c([C@@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@@H](C)C#N)CC1 1722796786 CQKSKJAWUTUOCJ-DOTOQJQBSA-N 437.570 -0.060 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccccn2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1740956071 KZCCIGUQCUJTEI-UHFFFAOYSA-N 440.508 -0.185 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@]2(C)CN(C)C2=O)CC1 1749008792 BNLQNSZPVOHTRH-QVKFZJNVSA-N 427.509 -0.327 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CC[C@]3(CNC(=O)C3)C2)CC1 434744317 HTPPHZGMKKCKHQ-FQEVSTJZSA-N 431.518 -0.397 30 10 IBEE N#C[C@@H]1CN(C(=O)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CCN1C1CC1 732708824 UXKDPLQURUYKAG-QGZVFWFLSA-N 447.517 -0.155 30 10 IBEE N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3[C@@H](CNS3(=O)=O)C2)CC1 1198059870 IXOSEHSWKGLRFQ-ROUUACIJSA-N 436.513 -0.631 30 10 IBEE C#CCSCCn1c(C(=O)NC(CC)CC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286495822 GHVACTNYHDEHGG-HNNXBMFYSA-N 447.565 -0.290 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2COCCO2)CC1 1359040257 NQJFPQUSVINNHG-KRWDZBQOSA-N 430.509 -0.105 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 1464365632 SWUZYFSRTCAYJJ-UHFFFAOYSA-N 435.549 -0.828 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1508059541 XGXHPNBLXCUOSE-ZIAGYGMSSA-N 425.515 -0.647 30 10 IBEE C=CCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)C[C@@H]2CC(=O)OC)cc1 1557885586 MVBMFGZKQURSPT-AWEZNQCLSA-N 430.504 -0.047 30 10 IBEE COc1cc(C(=O)NCC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc(OC)c1OC 1639174939 FWARVHJCDGSIGD-DJJJIMSYSA-N 437.474 -0.161 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CS(=O)(=O)c3ccccc32)CC1 1673010427 GVOIAGWCXWTWHY-AWEZNQCLSA-N 426.520 -0.648 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCOc2ccc(S(C)(=O)=O)cc2)CC1 1678620031 CSNBZIQLLGOSIM-UHFFFAOYSA-N 444.535 -0.736 30 10 IBEE C#CCN(CC#C)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CC(=O)N1CCOCC1 1722377265 VDKWFKXIXGCSHH-UHFFFAOYSA-N 431.460 -0.148 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ncn(C)n1 1722473955 JQTDBHNLPZGEKB-KBXCAEBGSA-N 434.526 -0.220 30 10 IBEE C#CCCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1740571474 OWUFOUUCNJREHF-OAHLLOKOSA-N 426.485 -0.632 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCN([C@H]3CCN(S(=O)(=O)C(C)C)C3)CC2=O)CC1=O 1855025830 XILMDZPYCOKNEQ-HOTGVXAUSA-N 426.539 -0.496 30 10 IBEE Cn1c(=O)c2c(nc(Sc3nnc(N/N=C/c4cccc(O)c4)n3N)n2C)n(C)c1=O 20915093 FCAUDRPDCZXXAV-UFWORHAWSA-N 442.465 -0.421 30 10 IBEE C=CCNS(=O)(=O)c1cccc(C(=O)N2CCS(=O)(=O)C[C@@H]2CC(=O)OC)c1 1151133345 QKKWTWPMTHOPSP-AWEZNQCLSA-N 430.504 -0.047 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCN(C(C)=O)C1 1286376255 IKKCWONEZOOBIP-IAGOWNOFSA-N 438.554 -0.061 30 10 IBEE N#Cc1cn(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(=O)nc1O 1540258444 CGZJCCYWKIXJHS-UHFFFAOYSA-N 439.400 -0.368 30 10 IBEE Cc1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1742831184 PMHUYOLNVAHJEB-ISLYRVAYSA-N 444.496 -0.313 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CC[C@H](N3CCN(S(=O)(=O)C(C)C)CC3)C2=O)CC1=O 1855814307 LEQIQROJJGIWTP-HOTGVXAUSA-N 426.539 -0.496 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1 1595545364 WHICGWQUNLKGJC-RBZFPXEDSA-N 431.497 -0.101 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccnc(N3CCSCC3)c2)CC1 1684282170 HKDLWLSPVLLWTP-UHFFFAOYSA-N 438.579 -0.070 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(S(C)(=O)=O)CC1 1690669868 QYAOCXNIPXMQSM-CYBMUJFWSA-N 425.515 -0.997 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](c2cnn(C)c2)C1 1722698691 KMLYODLYSNGJSB-ZBFHGGJFSA-N 449.537 -0.206 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1749630622 UBQHYANPDHTZGW-HZPDHXFCSA-N 437.526 -0.101 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1749651531 XJIBXEBLMQBECB-AWEZNQCLSA-N 439.480 -0.216 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@@H]1CCCCN(C(=O)C2CN(S(C)(=O)=O)C2)C1=O 1854140829 XCRMSTVQJALQBR-CVEARBPZSA-N 426.539 -0.496 30 10 IBEE COC[C@@H](C)NC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@@H]1CCCO1 505701793 ZUNJCMPCLHAAIB-CABCVRRESA-N 445.545 -0.215 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)[C@H](C)C1 508915688 YFFJEDXLBNKJQJ-CVEARBPZSA-N 428.559 -0.046 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCNC(=O)C(C)C 1286788411 VYDOEQCUYWOCBA-AWEZNQCLSA-N 426.543 -0.309 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(C)C)C(=O)C1 1286788525 YAJMGQAVMNUJFY-HNNXBMFYSA-N 438.554 -0.213 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1540868858 UIHMTLJYRCCQJY-UHFFFAOYSA-N 443.512 -0.846 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1CC 1722396487 JBPNZYRNKSNZJV-MRXNPFEDSA-N 446.537 -0.266 30 10 IBEE C=CCNC(=O)CN1CCN([C@H](C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)CC1 27902993 WSKREMQXHCIJIG-HZPDHXFCSA-N 437.566 -0.181 30 10 IBEE COCCn1ccc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1 444503267 CBKSZLQIMMYDBQ-UHFFFAOYSA-N 446.489 -0.127 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)N1CCOCC1 460807695 FMQCMZIWZRKVDA-HNNXBMFYSA-N 442.542 -0.518 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2cscn2)c(=O)n1CCN1CCOCC1 497579713 ZZIFLDYLDBOYSU-UHFFFAOYSA-N 433.559 -0.274 30 10 IBEE C#C[C@@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)[C@H]1CCCO1 773800815 WDGZEYCBVNVGKI-QZTJIDSGSA-N 434.518 -0.142 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](C)O[C@]2(CCOC2)C1 1301501521 YRTMEVFERFRTEG-SPYBWZPUSA-N 439.538 -0.133 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2ccco2)CC1 1507729282 GPGDWZPUNZGHAB-MRXNPFEDSA-N 446.533 -0.042 30 10 IBEE C=CCNC(=O)Cn1c(CC2CC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1508095409 OMOXFQXGECMZLS-UHFFFAOYSA-N 431.541 -0.486 30 10 IBEE C[C@]1(C#N)CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1 1706934634 CXJKXNXJDQFWAT-XJKSGUPXSA-N 430.556 -0.141 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(C)=O)CC1 1740992447 QKBHXTLMEUPPSQ-HNNXBMFYSA-N 445.567 -0.551 30 10 IBEE CCS(=O)(=O)NCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCO[C@@H](C#N)C1 1768304380 FPIYLJNYKJVFJO-KKUMJFAQSA-N 428.515 -0.330 30 10 IBEE C[C@]1(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCC(=O)NC1 798783344 WONRZLAQZPLMEM-FQEVSTJZSA-N 448.501 -0.149 30 10 IBEE C[C@@H](CC(=O)N1CCN(S(C)(=O)=O)[C@H](C)C1)/N=C1/NS(=O)(=O)c2ccccc21 1147370649 PRZJMZVSERIHAG-QWHCGFSZSA-N 428.536 -0.004 30 10 IBEE C#CCN(c1nnc(C(=O)NC(CC)CC)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1300479602 QDVGADCZPMICPI-HNNXBMFYSA-N 438.554 -0.041 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)O[C@@H](COC)C1 1301478681 OAPWAIUXBDLRJZ-MELADBBJSA-N 430.531 -0.569 30 10 IBEE COCCNS(=O)(=O)c1cccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)c1 1646440168 YCBFPHSXFDSLMN-YOEHRIQHSA-N 427.504 -0.378 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C2CC2)CC1 1690144220 PUUJRPQBWRIHFR-INIZCTEOSA-N 427.509 -0.279 30 10 IBEE N#Cc1cn(C2CN(C(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)C2)c(=O)nc1O 1457195164 LDYLDCJRFGTKHK-UHFFFAOYSA-N 443.485 -0.252 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1588053335 CQZFMKKNAXMIOE-CABCVRRESA-N 445.567 -0.700 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@](C)(O)CCOC)CC1 1588811117 ACHSMCNYVYBIEP-QFBILLFUSA-N 425.555 -0.277 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)CN2CCOCC2)CC1 1684759029 CHNGFILHMRAHDC-FQEVSTJZSA-N 449.577 -0.275 30 10 IBEE C=C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1690375534 NFSOLTDJMPNTDK-RHSMWYFYSA-N 430.552 -0.114 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1760554668 JOWGKESLIZSZSM-HOTGVXAUSA-N 427.527 -0.276 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1761362657 GEYZVJUZVWPIPT-UONOGXRCSA-N 430.556 -0.046 30 10 IBEE C[C@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)CC1CCN(S(C)(=O)=O)CC1 477457907 QQJOFMHAJFXBON-AWEZNQCLSA-N 442.567 -0.140 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cc(F)cc(F)c2)c(=O)n1CCN1CCOCC1 534400222 OLNQPQSFEJBGCD-UHFFFAOYSA-N 434.468 -0.231 30 10 IBEE CCS(=O)(=O)N(C)CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C#N)C1 1516826619 GSMXYCPLUMDIIX-KBPBESRZSA-N 425.515 -0.370 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nnn(Cc3ccc(OC)cc3)c2C)CC1 1644285145 JNQSEIUDFMEUFG-UHFFFAOYSA-N 432.506 -0.131 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCCS1(=O)=O 1690192949 FWAAMOCWAWSRND-RHSMWYFYSA-N 444.583 -0.084 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCn1ccnc1C 1705583308 UYVOLRQEYWZNKM-QGZVFWFLSA-N 431.522 -0.111 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@H]2CC=CCO2)C1 1731013469 CERYXLCGCLZKMP-XHSDSOJGSA-N 438.510 -0.315 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCC(=O)N2CCOCC2)CC1 1740706155 RTSGSCKQCSBYAI-SFHVURJKSA-N 444.536 -0.003 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 251284191 SJXNPTCQJLUCCI-MGPUTAFESA-N 448.501 -0.384 30 10 IBEE C[C@@H]1CC[C@H](C(N)=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 503524670 ZAVOGQBPRVBLPH-WBVHZDCISA-N 433.534 -0.023 30 10 IBEE C#CCSCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1286503902 GSIRIUWGWAFNGB-INIZCTEOSA-N 431.566 -0.004 30 10 IBEE C=C(Cl)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C(=O)NC)C1 1286628859 HBCGPRBPNIFBCS-OLZOCXBDSA-N 448.933 -0.685 30 10 IBEE CCOCc1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CCN/C(O)=C1\N=CC=CC1=O 1314396523 SCSMYWCMDJLEAV-YWMAMYRUSA-N 444.496 -0.103 30 10 IBEE C=CCS(=O)(=O)CCNC(=O)[C@@]12CN(C(=O)OC(C)(C)C)C[C@@H]1CS(=O)(=O)C2 1466320168 RSYGMAPYUJLCGL-CXAGYDPISA-N 436.552 -0.015 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1508059539 XGXHPNBLXCUOSE-UONOGXRCSA-N 425.515 -0.647 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnn(CC(=O)NC3CCCCC3)c2)CC1 1643372715 YGQOGRKTWMKWTK-UHFFFAOYSA-N 436.538 -0.443 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@](C)(C#N)C2)n1CC(=O)N1CCOCC1 1741930502 GQZWLRWKZCYVEG-KSSFIOAISA-N 439.542 -0.123 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)NC)C1 1760543912 UPNXCFCWXMPWTR-KGLIPLIRSA-N 433.556 -0.489 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1760554015 ONHFHCPSVFGJFV-ZDUSSCGKSA-N 426.524 -0.041 30 10 IBEE Cn1c(=O)c2c(nc(NN/C=C3\C=C(Br)C=CC3=O)n2CCO)n(C)c1=O 135764562 GWQGQOSUUDRZPM-CMDGGOBGSA-N 437.254 -0.356 30 10 IBEE O=C(O)c1nnn([C@@H]2CO[C@@H]3[C@@H](OS(=O)(=O)c4ccccc4)CO[C@H]32)c1C(=O)O 504653045 XOVXZFYKTCNTBS-XXSPCDMZSA-N 425.375 -0.213 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CC[S@](=O)c2ccc3c(c2)OCCO3)CC1 1175514685 DNERULWZKKKENV-NDEPHWFRSA-N 441.531 -0.433 30 10 IBEE C=C(Br)Cn1c([C@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286542047 QPHIYHIGFOLBJE-NWDGAFQWSA-N 425.287 -0.162 30 10 IBEE C#CCN(c1nnc(Cc2ccccn2)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1358965544 XCRFYVXSXQAUIN-RXVVDRJESA-N 444.561 -0.043 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1539179911 TZTZRKNAYDYQHO-JKSUJKDBSA-N 426.543 -0.599 30 10 IBEE C#CCN1CCC[C@@H](NC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)C1 1685177105 LFNNMOBUYCYNOL-FGTMMUONSA-N 427.571 -0.235 30 10 IBEE C=CCn1c(Cc2ccncc2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1690646228 LQZLXSHNDHRXAT-UHFFFAOYSA-N 425.493 -0.043 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CC1)[C@@H]1CCS(=O)(=O)C1 1705560037 HSCMVFWJCHLEDM-QWHCGFSZSA-N 431.540 -0.960 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](F)COC)CC1 1722444982 RADCQNRSOXEONL-ZFWWWQNUSA-N 444.533 -0.161 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](N2CCCC2=O)C1 1722698577 IDFUTZIVCMLPLZ-GJZGRUSLSA-N 436.538 -0.317 30 10 IBEE CC(C)NC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N 1761267453 FOEIXRJAAFQEPK-ZIAGYGMSSA-N 427.531 -0.126 30 10 IBEE C=CCNC(=O)CN1CCN([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1 27903014 WSKREMQXHCIJIG-HOTGVXAUSA-N 437.566 -0.181 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1)[C@H]1CCS(=O)(=O)C1 1136355098 KFMWBDNNESNAQV-ZDUSSCGKSA-N 448.544 -0.983 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCNS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1286391512 JBIBYOQFXCPUMC-HNNXBMFYSA-N 429.568 -0.203 30 10 IBEE C#CCN(C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@@H]1CCS(=O)(=O)C1 1341713715 JNIALNFOCBGUKV-QGZVFWFLSA-N 432.502 -0.410 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@H](COC)OC)[C@H]1CCS(=O)(=O)C1 1358955805 UHDSETZPWOGSGJ-LSDHHAIUSA-N 427.527 -0.296 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1539266207 NOAVLWQKPVCVLR-HOTGVXAUSA-N 439.563 -0.466 30 10 IBEE CCCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1547255819 BUSYOKUVLQPUEG-DYVFJYSZSA-N 443.505 -0.421 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1C[C@@H]2CCC(=O)N[C@@H]2C1 1595755521 XVQKIOOJTWZXSV-LSDHHAIUSA-N 436.538 -0.170 30 10 IBEE CS(=O)(=O)CCOCCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1 1620166688 FRNARBVTDRDAOQ-CQSZACIVSA-N 426.499 -0.696 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C)C1 1690672026 GEHSHCLZXIEXNZ-KBPBESRZSA-N 428.515 -0.862 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC1(O)CCOCC1 1740610921 OUVFKFJABSWARG-OAHLLOKOSA-N 427.527 -0.388 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(C)(=O)=O)C1 1749022125 FNBNXWHWKZCCPM-STQMWFEESA-N 435.597 -0.122 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)C(=O)C1 555258624 HHXCNEJPDKAZMU-HNNXBMFYSA-N 442.542 -0.518 30 10 IBEE O=C(CN1CCCC1)N1CCN(CC#CCN2CCN(C(=O)CN3CCCC3)CC2)CC1 556498172 ZWLRAAPTXCCKIC-UHFFFAOYSA-N 444.624 -0.530 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCOCC)CC1 802613358 COXSSGMDWWGLOM-QGZVFWFLSA-N 440.570 -0.207 30 10 IBEE Cn1cc(C(=O)N2CC(n3cc(C#N)c(O)nc3=O)C2)c(I)n1 1159490731 UKMOEMPFTFQOBW-UHFFFAOYSA-N 426.174 -0.144 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@@H](C#N)C2)n1CCC(=O)N1CCOCC1 1302311560 NLCUIRUBVKKVDY-BQFCYCMXSA-N 434.497 -0.020 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)N2CCC(C(=O)OC(C)(C)C)CC2)CC1 1309597993 MTZNANXUDLNSHM-UHFFFAOYSA-N 428.555 -0.348 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1359300688 IMVDPYWZNRQDTF-CHWSQXEVSA-N 431.540 -0.894 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1Cc1nnc2n1CCC2)[C@@H]1CCS(=O)(=O)C1 1539200652 NKPFLELHFGWWOL-CQSZACIVSA-N 446.537 -0.371 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)s1 1625750590 ATRABBACQPBKSQ-GFCCVEGCSA-N 436.581 -0.213 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CS(C)(=O)=O 1689929913 HBKPVTQRLRSQKO-LSDHHAIUSA-N 447.583 -0.106 30 10 IBEE C#CCN(c1nnc(COCC)n1C[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1722371308 VFJTUPVWYKEKJL-HUUCEWRRSA-N 430.552 -0.124 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](COC)C1 1740994000 GKUROXPBGFXZNP-OAHLLOKOSA-N 427.527 -0.147 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCNS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1748816972 BSRHYULDVDLEGX-CABCVRRESA-N 445.567 -0.652 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)NCC(F)(F)F)CC1 1760261433 RISLCPBYLXADDY-UHFFFAOYSA-N 427.431 -0.166 30 10 IBEE CC(=O)N1CCC[C@H]1C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 750430326 SLBPPNAVOPKCRR-KRWDZBQOSA-N 448.501 -0.055 30 10 IBEE CC(=O)NCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H](C)C#N 1301932383 PUPQZTRFRIRXCR-DZGCQCFKSA-N 427.531 -0.267 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCCN(CC)S(C)(=O)=O)CC1 1359028391 QQUVUGJLPHTBHK-UHFFFAOYSA-N 439.586 -0.157 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1359028781 DRSMPHKHPVWSGO-CABCVRRESA-N 444.583 -0.922 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNS(=O)(=O)CC 1539325041 AEMPLEZPGBMPKY-OAHLLOKOSA-N 427.552 -0.418 30 10 IBEE CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1 1598568654 YHGAKZJNTLPHGZ-CKFHNAJUSA-N 440.522 -0.101 30 10 IBEE C=C(C)COCCn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1705739531 JVADRSGFSFDQLT-QGZVFWFLSA-N 442.524 -0.121 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC1(O)CCOCC1)[C@H]1CCS(=O)(=O)C1 1740621957 QUYUKRDOYWTGIH-INIZCTEOSA-N 434.522 -0.153 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1740724892 JOKJPUHSDMIQBA-XYPHTWIQSA-N 445.567 -0.570 30 10 IBEE C#CCSCCn1c(Cc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1749040157 PGTTVRYFBMTVNO-INIZCTEOSA-N 425.518 -0.223 30 10 IBEE CCN1CCN(CC#CCOC2CCN(C(=O)CN3CC(=O)N(CC)C3=O)CC2)CC1 1890088729 LFQWVQUXHAMVJP-UHFFFAOYSA-N 433.553 -0.081 30 10 IBEE C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21 11592655 JBIWCJUYHHGXTC-ACFMPZSDSA-N 444.440 -0.348 30 10 IBEE C=CCn1c([C@@H](C)OCCOC)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 508810573 PTCAQBDLGIZGCP-MRXNPFEDSA-N 444.558 -0.113 30 10 IBEE CC(=O)NCCNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 522794720 QMQZCZRVAJGQEQ-UHFFFAOYSA-N 435.506 -0.576 30 10 IBEE C#CC1(O)CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)CC1 1196429362 HKJTXFOWJSQWDL-UHFFFAOYSA-N 436.490 -0.112 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCO[C@@H]1CCOC1 1286377480 XVRLSYWAQWMLRP-HZPDHXFCSA-N 427.527 -0.124 30 10 IBEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1286712287 VNSQSSTVJNDPBK-OAHLLOKOSA-N 447.583 -0.228 30 10 IBEE C=C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1301065792 JGFGPNSGDGTCRO-XJKSGUPXSA-N 433.556 -0.406 30 10 IBEE Cc1ccccc1C(=O)NC1CCN(C(=O)Cn2c(=O)c(C#N)cn(CCO)c2=O)CC1 1652960700 ZRDXMENPHMLOBD-UHFFFAOYSA-N 439.472 -0.397 30 10 IBEE C#CCN(CCOC)c1nnc([C@]2(OCC)CCOC2)n1C[C@]1(O)CCS(=O)(=O)C1 1690095194 IEDOFUKBUBFRHI-MOPGFXCFSA-N 442.538 -0.434 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(O)CCOCC2)CC1 1690111479 CGIIFTBAELKFQB-HNNXBMFYSA-N 426.543 -0.815 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@H]2C1 1690288165 LAOGMHAMSJNWNM-KBPBESRZSA-N 425.515 -0.599 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCS(=O)(=O)C2)CCO1 1698492409 CHOZCEQCJLXJFL-MELADBBJSA-N 429.524 -0.656 30 10 IBEE C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1705630478 UVGFSTDYHYVBOS-SFHVURJKSA-N 425.511 -0.964 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCSCC1 1740611306 ZSXAMNDAZUEZNQ-OAHLLOKOSA-N 428.584 -0.271 30 10 IBEE C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 610090280 XQHPIWDCIJSISW-HOCLYGCPSA-N 440.547 -0.444 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)CC1 680937955 DLVGUMKDDQKNJL-ZWKOTPCHSA-N 442.582 -0.899 30 10 IBEE C#CCN(C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)[C@@H]1CCS(=O)(=O)C1 746151977 NTQIQKXJFRYTHM-DZGCQCFKSA-N 439.515 -0.664 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](OC)C1 1286790568 GFZPYGGHCIUMCR-GJZGRUSLSA-N 442.542 -0.472 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(S(C)(=O)=O)CC1 1301589169 OMPGDYJGNBAMMP-AWEZNQCLSA-N 433.556 -0.536 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2CCCCCCO)C1 1505136704 CXHUJSKYMORESZ-CVEARBPZSA-N 442.542 -0.108 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1722363204 ZCSCKDNOXIKQIQ-JXFKEZNVSA-N 432.550 -0.023 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(C)COC1)[C@@H]1CCS(=O)(=O)C1 1740628202 WDWPHRYSPCGTDS-LSDHHAIUSA-N 442.563 -0.157 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2CCCC[C@H]2C1 1740951962 QUAIADQVORBLKK-CABCVRRESA-N 425.559 -0.135 30 10 IBEE N#Cc1cccnc1-n1cc(NC(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cn1 462080407 LXQUZNUCAUCRMG-UHFFFAOYSA-N 446.493 -0.135 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1705612824 PSYAPVBBQHSSTH-ARFHVFGLSA-N 427.527 -0.390 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1705894743 JPKBRYAWNYTOFL-CYBMUJFWSA-N 427.531 -0.764 30 10 IBEE CC(=O)N1CCN(CCn2c([C@@H](C)NS(C)(=O)=O)nnc2N(C)C[C@H](C)C#N)CC1 1741056270 FLCJBOYAPDRICH-HUUCEWRRSA-N 440.574 -0.352 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC[C@H]1C 1749669123 HSLTUPPGPTWSMN-KGLIPLIRSA-N 444.583 -0.145 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@H]3CCCO3)c2=O)cn1 732561272 JSZDFUCUIMXWFJ-MRXNPFEDSA-N 443.529 -0.333 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC)cc3)C2=O)CC1 758661235 HACQBEZPEUPPPG-JOCHJYFZSA-N 443.504 -0.091 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@H](C#N)C2)n1CCC(=O)N1CCOCC1 1302311561 NLCUIRUBVKKVDY-JZXOWHBKSA-N 434.497 -0.020 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H](COC)OC)[C@@H]1CCS(=O)(=O)C1 1358955802 UHDSETZPWOGSGJ-CABCVRRESA-N 427.527 -0.296 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1588024535 GMORJEPTLJIMPI-QRWLVFNGSA-N 448.549 -0.381 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1C[C@@H]2CCC(=O)N[C@H]2C1 1595755519 XVQKIOOJTWZXSV-GJZGRUSLSA-N 436.538 -0.170 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CNC(=O)C2)C1 1705534715 PHFIUXOICABZPC-BEFAXECRSA-N 436.538 -0.259 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCS(=O)(=O)C1 1740900081 LGTIXZLXOYWLPE-ZIAGYGMSSA-N 433.556 -0.332 30 10 IBEE CO[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1)C1CC1 1769660861 FJWBZMHBHVZROK-BZUAXINKSA-N 440.526 -0.235 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCN(C(C)=O)C1 1286376257 IKKCWONEZOOBIP-SJORKVTESA-N 438.554 -0.061 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCNC(=O)c2cc[nH]n2)CC1 1286471863 ATUAMFHDWKUUOW-NRFANRHFSA-N 442.524 -0.162 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1 1286788090 PMPCOLLRHRVPAV-HNNXBMFYSA-N 437.526 -0.347 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCSCCCO)[C@@H]1CCS(=O)(=O)C1 1358961662 CQXRYIHNVAZBQF-HUUCEWRRSA-N 441.579 -0.029 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2CCCN2C[C@H]1C 1508075215 PMFZYSBFURTGOF-ILXRZTDVSA-N 425.559 -0.137 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CCOC)[C@H](C)C1 1540903113 YSPNTRIHNHKUHK-HZPDHXFCSA-N 440.570 -0.013 30 10 IBEE C#CCN(CC(=O)N1CCN(S(=O)(=O)N=S(C)(C)=O)CC1)C(=O)OC(C)(C)C 1627513319 DLEYBCUDWTVRCX-UHFFFAOYSA-N 436.556 -0.027 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(Cl)c(-n3cnnn3)cc2OC)CC1 1644281826 MYMVGYOJSYIMMR-UHFFFAOYSA-N 439.885 -0.450 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1760548691 NAKMIRIFUPIGLZ-CQSZACIVSA-N 439.542 -0.427 30 10 IBEE CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N(C)CC(=O)N1CCOCC1 1769365517 AGFAHIWFHYPTFC-UHFFFAOYSA-N 447.521 -0.339 30 10 IBEE C#CCN(c1nnc(C)n1CCS(=O)(=O)N1CCSCC1)[C@@H]1CCS(=O)(=O)C1 1300484041 QPIWCQOVZZXGSK-OAHLLOKOSA-N 447.608 -0.408 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(OC)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301492344 FTSPQKJHBXGWIU-OAHLLOKOSA-N 439.476 -0.597 30 10 IBEE CN1C(=O)[C@H](O)[C@H](C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H]1c1cnn(C)c1 1556457472 HABULMPPSQCZAD-NCXUSEDFSA-N 436.472 -0.301 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)N(C)CC)CC1 1760271007 IEWYHCRALYPNAV-UHFFFAOYSA-N 429.525 -0.155 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1301491009 KNVGWQSOVSHHBO-UHFFFAOYSA-N 427.469 -0.499 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2ncccn2)CC1 1359304500 ZIGYMICPKRZXBC-UHFFFAOYSA-N 425.497 -0.181 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCCOC2)nnc1N1CCN(S(C)(=O)=O)CC1 1359331477 AJWJOGDIJQHIKX-OAHLLOKOSA-N 447.583 -0.146 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1539517732 ROZAVBIFSXKFEG-CQSZACIVSA-N 447.608 -0.454 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1588024517 FXXAEPGMHMXEFM-HOTGVXAUSA-N 437.522 -0.444 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC(C#N)CC3)n2C[C@@H]2COCCO2)C1 1731012044 ANVWOAYDJDBETL-CVEARBPZSA-N 440.526 -0.234 30 10 IBEE C=C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCOC2)CC1 1740825681 RENLWYSTJPVROG-QAPCUYQASA-N 427.527 -0.081 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)[C@@H](C)S(C)(=O)=O 1749669640 MGLVXFDCPQOVIP-MGPQQGTHSA-N 447.583 -0.260 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](COC)C1 1760155452 YETQWZLOXGPAIZ-JKSUJKDBSA-N 427.527 -0.124 30 10 IBEE C#CCN(CC#C)c1nnc(CNC(=O)c2cccs2)n1C[C@@]1(O)CCS(=O)(=O)C1 1760207777 WPKWFMBFEATOFQ-IBGZPJMESA-N 447.542 -0.108 30 10 IBEE C=CCn1c(C(=O)NCCN2C(=O)CSC2=O)cc2c(N(CCO)CCO)ncnc21 1873596449 XEYOVHJWAZBONW-UHFFFAOYSA-N 448.505 -0.167 30 10 IBEE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)c1n[nH]cc1B1OC(C)(C)C(C)(C)O1 2255833832 ISUIWLPISUFYOT-UHFFFAOYSA-N 440.306 -0.313 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc2n1CCC2 1358890135 LOJQCEFPCVNMDL-ZIAGYGMSSA-N 434.526 -0.345 30 10 IBEE C=CCN(C(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 1597170666 MLQILWNNPVCLPZ-CVEARBPZSA-N 425.482 -0.070 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1705885174 KAOUSHJWNSMAMD-CABCVRRESA-N 442.542 -0.472 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCn1cncn1)[C@H]1CCS(=O)(=O)C1 1722358377 GNWUPRGVSZRHGI-HNNXBMFYSA-N 432.510 -0.568 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCN(C)CCOC)[C@H]1CCS(=O)(=O)C1 1722367179 MAZUVEZXZRIXQC-IRXDYDNUSA-N 425.555 -0.013 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCOC[C@H]1C 1740685658 JLWRJFFQWSGKKB-IAGOWNOFSA-N 425.555 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1740959903 GZMWATHQGNCENK-MRXNPFEDSA-N 447.540 -0.353 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@@H]1C 1760175478 KKCSCKCUHLGCAH-JKSUJKDBSA-N 426.543 -0.599 30 10 IBEE CC(=O)N[C@H](CC(C)C)C(=O)NC(=O)[C@@H](CC(C)C)N[C@H](C=O)CCCN=C(N)N 215860045 JEQVYCMCKPVWJE-GVDBMIGSSA-N 426.562 -0.195 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(C)c(F)c2)c(=O)n1CCN1CCOCC1 582683434 WKIDUCZUMKTDBL-UHFFFAOYSA-N 430.505 -0.061 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN2CCOC[C@H]2C1 1359326899 MJNMTEKPFLLCTK-OAHLLOKOSA-N 426.543 -0.462 30 10 IBEE N#CCC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1 1460121930 FJHGZVUNCBGSKQ-UHFFFAOYSA-N 437.497 -0.284 30 10 IBEE C#CCN(c1nnc(Cc2ccncc2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1760188906 DPGQJCRHYYXYCI-NQIIRXRSSA-N 444.561 -0.043 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2([S@@](C)=O)CC2)CC1 1760258781 CFXLILHAPLXCMT-KUNJGFBQSA-N 425.580 -0.154 30 10 IBEE COCCN(CCC#N)S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 409532062 YEBJWERWULKNOP-UHFFFAOYSA-N 441.535 -0.029 30 10 IBEE C#CCN=c1nc(N2CCO[C@H](C(=O)C3CC3)C2)[nH]c(N2CCO[C@H](C(=O)C3CC3)C2)n1 804622480 HWXPYQPKMXXZNW-IRXDYDNUSA-N 440.504 -0.293 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)N(C)C)C1 1301556098 FWEYDMOVJYYCQY-CABCVRRESA-N 447.583 -0.147 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1301585680 DHJLUNFLEJOKQY-CQSZACIVSA-N 445.567 -0.375 30 10 IBEE CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC(O)(c2ncnn2C)C1 1471608210 DZHVPDLEUMFRDT-AWEZNQCLSA-N 432.506 -0.002 30 10 IBEE CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 1584465305 MSKLVPMRXAGZNO-ARFHVFGLSA-N 429.539 -0.093 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NCC)CC1 1587808701 VOUBGBIZUFOVIO-HNNXBMFYSA-N 425.559 -0.440 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CNC(=O)C2)C1 1705534718 PHFIUXOICABZPC-KXBFYZLASA-N 436.538 -0.259 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)NCC1CC1)[C@H]1CCS(=O)(=O)C1 1705568179 IXKDDLSLIRZEBU-INIZCTEOSA-N 448.549 -0.447 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1722698944 PQFASQOYQFRCDO-OAHLLOKOSA-N 445.524 -0.599 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCC(=O)N2)n1CCS(=O)(=O)N1CCSCC1 1740638513 JXKCMUKBIKWXLG-OAHLLOKOSA-N 436.563 -0.319 30 10 IBEE CC(=O)NCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N 1741116582 NIUYMCPADJBVHY-DZGCQCFKSA-N 427.531 -0.124 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1772567048 USZVKJVESYXVJS-CQSZACIVSA-N 431.497 -0.005 30 10 IBEE C=CCN([C@@H]1CCN(C)C1=O)[C@@H]1CCCCN(C(=O)C2CN(S(C)(=O)=O)C2)C1=O 1854140831 XCRMSTVQJALQBR-HZPDHXFCSA-N 426.539 -0.496 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](COC)C1 1286820172 GOOBVVBAAXXDNF-CABCVRRESA-N 448.567 -0.367 30 10 IBEE N#C[C@@]12CN(C(=O)NCCNS(=O)(=O)Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 1313301215 BRPXPWNXMKBYNY-RDJZCZTQSA-N 426.520 -0.314 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@](F)(C#N)C3)n2C[C@H]2COCCO2)C1 1316357415 RSHKRPPBJPANHC-VBQJREDUSA-N 444.489 -0.532 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NC(C)C 1359024874 XPLAESMWHMKWSB-OAHLLOKOSA-N 442.542 -0.778 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCS(=O)(=O)C2)CC1 1359028783 DRSMPHKHPVWSGO-HUUCEWRRSA-N 444.583 -0.922 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H](Cc2cnc[nH]2)NC(=O)C2CCCCC2)CC1 1449059241 IOISGGXAOCKDBG-IBGZPJMESA-N 428.537 -0.089 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1507652577 HQLSEBHCJJDEDN-MRXNPFEDSA-N 437.522 -0.775 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnnn1C 1507773778 WJHGJSASRCXXJL-MAUKXSAKSA-N 434.526 -0.220 30 10 IBEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 1588054681 PLBXNSZGXWPCMX-HUUCEWRRSA-N 443.551 -0.427 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@](C)(O)CCOC)CC1 1588811118 ACHSMCNYVYBIEP-VQIMIIECSA-N 425.555 -0.277 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)CS(=O)(=O)CC 1595551830 WFQOFEBUFMLIGW-KGLIPLIRSA-N 447.583 -0.258 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nc3ncc(Br)cn3n2)CC1 1650846266 PNACXFVCNLRDCH-UHFFFAOYSA-N 428.272 -0.888 30 10 IBEE CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1687011764 DHXBLBYZGQXBCB-HZPDHXFCSA-N 442.519 -0.614 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(=O)NC)C1 1722332094 CTPSVIWJWZJLMC-BEFAXECRSA-N 438.554 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(C)C)CC1 1740951632 JYCYLLXYBMLMKE-OAHLLOKOSA-N 427.575 -0.032 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)CC 1760249945 VLLGUXBFMQKHEF-MAUKXSAKSA-N 429.543 -0.142 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@@H]1CCCN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1=O 1853789818 OQFSJWMUQSGQSO-SJORKVTESA-N 440.566 -0.106 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](NC(=O)NC2CC2)C1 508888663 OOQHFNDOSPPRCO-GJZGRUSLSA-N 439.542 -0.163 30 10 IBEE C#CCN(CCS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 799307611 MMOTWZPUJOCVBO-HNNXBMFYSA-N 448.588 -0.167 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(-c3ccccc3)n2)c(=O)n1CCOC 838228034 SNAIOTOCEJXXQM-UHFFFAOYSA-N 436.497 -0.058 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCCn1ccnn1)[C@H]1CCS(=O)(=O)C1 1286382677 SYQJQJAKBCKSSW-HNNXBMFYSA-N 434.526 -0.275 30 10 IBEE C#CCN(C(=O)c1[nH]n(-c2nc(C)cc(C)n2)c(=O)c1CCO)[C@H]1CCS(=O)(=O)C1 1291928434 LECXHBOZUOCKMM-AWEZNQCLSA-N 433.490 -0.630 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1301482276 UCXBXLYCBZHNNQ-YVEFUNNKSA-N 441.514 -0.779 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN([C@@H]3CCCC[C@H]3O)CC2)CC1 1312289467 VIFFKMKIQKTRDM-QZTJIDSGSA-N 427.571 -0.451 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](CNC(C)=O)C1 1508141117 LIDORJCMZKXTBK-HUUCEWRRSA-N 440.526 -0.829 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCOC[C@H]1OC 1587990120 SLCWMSNTBSUDJJ-OWCLPIDISA-N 427.527 -0.268 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1 1686054773 CZHCCTMQMXWRBF-HUUCEWRRSA-N 440.526 -0.460 30 10 IBEE CC(C)(C)OC(=O)N1CCN(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C(=O)C1 1134428784 BCEHSHUJZKFOFH-SCLBCKFNSA-N 426.495 -0.538 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1286814828 WYMHSZXQAHSZQR-AWEZNQCLSA-N 445.567 -0.262 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@](C)(O)CCOC)[C@@H]1CCS(=O)(=O)C1 1300479164 JMXONRGNSBADIY-BEFAXECRSA-N 441.554 -0.170 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ncn(C)n1 1539325274 FEGKYYAQMGKRSC-OAHLLOKOSA-N 432.510 -0.749 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1722449896 STGFPVPJVKVFQQ-ZHRRBRCNSA-N 444.536 -0.094 30 10 IBEE CCc1nnc(N2CCN3C(=O)N(CC)C(=O)[C@H]3C2)n1CCN/C(O)=C1/N=CC=CC1=O 1727619675 LLDBFXHHEUXLHV-VLUKHXRESA-N 442.480 -0.160 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@]2(CCO[C@H]2C)C1 1749670775 WDKFGSPDRDOARF-QMTMVMCOSA-N 439.538 -0.133 30 10 IBEE C#CCN(CC(=O)N1CCN(c2ncnc3c2cnn3C)CC1)[C@@H]1CCS(=O)(=O)C1 111191335 IWAKDAVDYKVLGQ-OAHLLOKOSA-N 431.522 -0.866 30 10 IBEE CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)N1CCO[C@@H](C#N)C1 800019395 OERKIBYUCUKYMP-AWEZNQCLSA-N 431.515 -0.533 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(S(C)(=O)=O)CC2)CC1 1286478432 ASKBCCLILRQEJZ-OAHLLOKOSA-N 441.579 -0.487 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCNC(=O)C(C)C 1286788412 VYDOEQCUYWOCBA-CQSZACIVSA-N 426.543 -0.309 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCNC(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 1539215905 LISHTTILTYSUOO-OAHLLOKOSA-N 429.506 -0.112 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(C)c1C 1588139187 NEFZIOTWDILRHB-KRWDZBQOSA-N 431.522 -0.226 30 10 IBEE COCCN1C[C@H](Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)CC1=O 1619930134 CLGDPDLVGNWLDM-CVEARBPZSA-N 431.497 -0.376 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)O)CC1 1690124542 NXSAPYMUJZDRPJ-OAHLLOKOSA-N 426.543 -0.863 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1690678097 KVQQZNNFEUVPHS-QGZVFWFLSA-N 447.540 -0.587 30 10 IBEE C=C(Cl)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1760372416 ISRJLGLJHWIMLY-UHFFFAOYSA-N 448.915 -0.062 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@@H](N2CCCS2(=O)=O)C1 1301490895 HTGZQBXJDDBTCH-MRXNPFEDSA-N 448.553 -0.015 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOC1=O 1358949269 XMUWFUUOORYSBP-AWEZNQCLSA-N 426.499 -0.477 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CC1 1563568176 OZSYASKMKVFROY-UHFFFAOYSA-N 435.554 -0.872 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2([S@@](C)=O)CCC2)CC1 1588741907 KJFUDXSMSSSQDP-WQIZZMQYSA-N 442.611 -0.055 30 10 IBEE CC(=O)NCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1596722813 NKIMLRAFNXSJDK-NVXWUHKLSA-N 435.554 -0.117 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)CC1 1644281448 BTFUSJJMDJJESW-KBXCAEBGSA-N 425.511 -0.901 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H](C)C(=O)NC 1722333311 VGWYCHKQNSQWMR-CABCVRRESA-N 426.543 -0.157 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCN(C)CCOC)[C@@H]1CCS(=O)(=O)C1 1722367175 MAZUVEZXZRIXQC-DLBZAZTESA-N 425.555 -0.013 30 10 IBEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CC(NC(=O)OC(C)(C)C)(C(N)=O)C2)n1 2267503755 ITYXWSQZEKMRCM-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE Cc1ccc(C(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)cc1S(=O)(=O)NCC#N 428028965 WWHIUDMVCHDBLP-UHFFFAOYSA-N 443.551 -0.249 30 10 IBEE CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](CO)CN1CCOCC1 819636404 DPWJMSGQBSKZCT-WBVHZDCISA-N 438.550 -0.051 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS[C@H](C)C1 1540871807 UOBVSPGMNMYGTK-ZIAGYGMSSA-N 444.583 -0.145 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCS(=O)(=O)C[C@H]2C(=O)OC)s1 1648298147 CVKDHAGBKXPREA-LBPRGKRZSA-N 436.533 -0.447 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCCN(S(C)(=O)=O)CC1 1690654942 AMQKYOGWJYOGHY-UHFFFAOYSA-N 439.542 -0.712 30 10 IBEE COC[C@@H](F)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1697776852 LJZZNQBPDBMRSQ-JKSUJKDBSA-N 427.440 -0.052 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](OC)C1 1740960356 PWROLEBJKKORBD-ZIAGYGMSSA-N 428.515 -0.862 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCc1n[nH]c(C)n1)[C@H]1CCS(=O)(=O)C1 1748812360 UBLFDQWCRIKJEX-HNNXBMFYSA-N 429.510 -0.025 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 1760554775 MGLHCFITAVWTOI-ZIAGYGMSSA-N 429.524 -0.490 30 10 IBEE CNC(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2c(C#N)c(C)nn2C)CC1 1769329106 HXVAZSDPPFESRQ-HNNXBMFYSA-N 440.512 -0.395 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1C[C@@H]1CCCO1 479389808 FQSIPYPMYJSEQC-HNNXBMFYSA-N 444.513 -0.242 30 10 IBEE Cn1cc(C=c2sc(=C(C#N)C(=O)C3CCC3)n(CCNS(C)(=O)=O)c2=O)cn1 727163481 DCAFCYBZKNUYGA-UHFFFAOYSA-N 435.531 -0.935 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CO)CC1 1301500840 PUNBOFFCGGMHRG-OAHLLOKOSA-N 442.542 -0.878 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1359300689 IMVDPYWZNRQDTF-OLZOCXBDSA-N 431.540 -0.894 30 10 IBEE C#CCCCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1507571588 GWAQIVOCZCJRAG-UHFFFAOYSA-N 426.485 -0.737 30 10 IBEE COCCN1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1=O 1555587852 CARUCADXVSICNP-ZPHPHTNESA-N 429.481 -0.023 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1587861774 PMXUUQWYKBPLSD-LSDHHAIUSA-N 445.567 -0.352 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1cn[nH]c1 1588646708 LWXINDIDKJIEAC-MRXNPFEDSA-N 437.526 -0.337 30 10 IBEE C#CCN(C)CCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 1635733697 PVYZOKWEYOXQMH-UHFFFAOYSA-N 449.533 -0.012 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)C1 1722719670 YMPOHQJSLYDXTA-GJZGRUSLSA-N 442.542 -0.520 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(C)(=O)=O 1740591741 QNGOQWLTDOKTQD-AWEZNQCLSA-N 433.556 -0.495 30 10 IBEE C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2c(C)cc(OC)nc2C)c1=O 781659388 BEKKOCKQFBTSCI-UHFFFAOYSA-N 438.509 -0.075 30 10 IBEE C=C[C@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 1148559729 XLNNVJDBMIQYTI-OAHLLOKOSA-N 425.507 -0.029 30 10 IBEE CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NN1CCS(=O)(=O)CC1 1167259785 GBJGFKLIOBKUHV-CQSZACIVSA-N 428.536 -0.099 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(=O)NC)C1 1300409645 IZYSQJKCPRPALM-HZPDHXFCSA-N 438.554 -0.013 30 10 IBEE C=CCN(C(=O)[C@H](CC(N)=O)NC(=O)Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 1597170668 MLQILWNNPVCLPZ-HOTGVXAUSA-N 425.482 -0.070 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H]2CCCN(CCNC(=O)OC(C)(C)C)C2=O)CC1 1635993038 GQCJEKKCSBHLHB-KRWDZBQOSA-N 449.552 -0.357 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc3cnn(CC(=O)OC)c3c2)CC1 1673302694 RHDAYMVGGVTGIH-UHFFFAOYSA-N 434.478 -0.174 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCn2cc(Br)cn2)CC1 1681665343 KUTFKQUYOZLNGC-UHFFFAOYSA-N 433.332 -0.170 30 10 IBEE C=CCN([C@@H]1CCN(C)C1=O)[C@@H]1CCCCN(C(=O)CN2CCCS2(=O)=O)C1=O 1854098262 GVLPYYIECSAMKJ-HZPDHXFCSA-N 426.539 -0.352 30 10 IBEE C[C@H](CC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1)/N=C1/NS(=O)(=O)c2ccccc21 1456227265 YUVGFYSKOXAFMX-VBHSOAQHSA-N 436.515 -0.100 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)[C@H]1C 1540897587 NFWHVGQKCAPLSB-CHWSQXEVSA-N 448.571 -0.844 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOC1=O 1587638160 CGWNMVNPSHHSAP-LSDHHAIUSA-N 440.526 -0.089 30 10 IBEE C#CCN1CCC[C@H](NC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)C1 1685177106 LFNNMOBUYCYNOL-KSZLIROESA-N 427.571 -0.235 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCCN1CCOCC1 1705551022 FBTIDFJBTLKGSH-QGZVFWFLSA-N 440.570 -0.207 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1705597901 UXVMKHLAQDXFJN-HZPDHXFCSA-N 434.522 -0.648 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCC[C@@H](N3CCN(S(=O)(=O)C4CC4)CC3)C2=O)CC1=O 1853878182 ONHANEVXOHGLTF-DOTOQJQBSA-N 438.550 -0.352 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCCn2cc(CO)nn2)CC1 1300681507 RSFRVLGGRCBQPB-UHFFFAOYSA-N 427.513 -0.557 30 10 IBEE CN1CCC(CNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)(N2CCOCC2)CC1 1470509226 ZVQOKYALNQKMSC-FUHWJXTLSA-N 425.555 -0.637 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)CC1 1636475459 JGSQPWINPNHAHO-UHFFFAOYSA-N 435.474 -0.163 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(OC)c2)n2nnnc2C)CC1 1643372607 TVLRVHDIZWSSJA-GOSISDBHSA-N 447.521 -0.614 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCN(C)C2)CC1 1749008797 BOQAFEHIJRCMMG-HRAATJIYSA-N 429.525 -0.738 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)N[C@@H](C)COC)n(C[C@H]2CCCO2)c1=O 512726627 ZIXVPFBASLVSAE-GOEBONIOSA-N 445.545 -0.041 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 1175514922 KOAWNPRUEOFDOB-HNNXBMFYSA-N 442.563 -0.348 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(c3nccc(N4CCOCC4)n3)CC2)C1=O 1301559825 XFUPTCIGMLMAAH-UHFFFAOYSA-N 442.476 -0.004 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1359330752 BVTQHIIDUCLRML-CYBMUJFWSA-N 426.524 -0.041 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2cn(C3CN(C(=O)OC(C)(C)C)C3)nn2)CC1 1443360032 SOIFKLPOAMLKCN-UHFFFAOYSA-N 445.524 -0.033 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCOC[C@@H]2C)CC1 1507722421 WMDIFKNPUPLSSF-IRXDYDNUSA-N 439.586 -0.636 30 10 IBEE N#Cc1cn(C2CN(C(=O)CCC(=O)N3CCN(c4ccccn4)CC3)C2)c(=O)nc1O 1648028450 BQHJQMQKCXSOCY-UHFFFAOYSA-N 437.460 -0.272 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CS(=O)(=O)c3ccccc32)CC1 1673010437 GVOIAGWCXWTWHY-CQSZACIVSA-N 426.520 -0.648 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCNS(C)(=O)=O 1722395922 DGSDIODKBZCSTR-HNNXBMFYSA-N 427.552 -0.418 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1760235430 MMMUAVAPXQCTHO-CQSZACIVSA-N 448.571 -0.990 30 10 IBEE C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21 28713783 JBIWCJUYHHGXTC-UGYUZMHCSA-N 444.440 -0.348 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2CCN(S(=O)(=O)c3cccs3)C2)C1=O 557362949 INZQBSALFXMHBO-LBPRGKRZSA-N 440.503 -0.148 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(C)c2F)CC1 1194098390 VNTHNHGDHOXPFF-UHFFFAOYSA-N 433.483 -0.305 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1358890759 VEJCBILWDLBGSL-YESZJQIVSA-N 440.570 -0.210 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1nncn1C)[C@@H]1CCS(=O)(=O)C1 1358955827 UTJPYXRWRWZHOU-CQSZACIVSA-N 432.510 -0.682 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCn1ccnn1)[C@H]1CCS(=O)(=O)C1 1588070099 WMFQRVGPYGJPLF-INIZCTEOSA-N 446.537 -0.291 30 10 IBEE C=CCNS(=O)(=O)c1cc(C(=O)N2CCOC[C@H]2CNS(C)(=O)=O)ccc1F 1642087988 VESWSSGIEQMJJX-CYBMUJFWSA-N 435.499 -0.320 30 10 IBEE CS(=O)(=O)NC[C@H]1COCCN1C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O 1686341563 MMQBRMTXYDYALH-DLBZAZTESA-N 435.506 -0.381 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCC(=O)NCCC)[C@H]1CCS(=O)(=O)C1 1689988064 ILOXDGKHJNSOAG-GJZGRUSLSA-N 436.538 -0.228 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOCCN(C)C 1722295487 KUBBFRYDECWATL-JKSUJKDBSA-N 428.559 -0.353 30 10 IBEE CNC(=O)[C@@H]1CN(c2nnc(CC3CC3)n2CCN/C(O)=C2/N=CC=CC2=O)CCO1 1729693268 YLQWSVGZXQYBTG-DXQAYGFFSA-N 429.481 -0.292 30 10 IBEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O)cc1 1691264 ABXIVLODWQEOCW-SDPXSBNPSA-N 437.434 -0.965 30 10 IBEE COc1cc(CNC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)ccc1C#N 580021827 UYCGQZAWAWTYNM-UHFFFAOYSA-N 436.538 -0.114 30 10 IBEE C=CCN(CCOC)c1nnc(CN2CCCC2=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1301425705 JOJUJXKIVMFEBY-SFHVURJKSA-N 427.527 -0.411 30 10 IBEE CN1C2(CCC2)COC[C@@]1(CO)CNC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 1470227326 ZFLKUMWEUTXFKT-FQEVSTJZSA-N 436.534 -0.153 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C 1595303642 WZFHIQSGAJCRRA-CQSZACIVSA-N 430.531 -0.662 30 10 IBEE COc1ccccc1[C@]1(C)NC(=O)N(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)C1=O 1611165496 PMGBIWOMVFOTPL-MRFFXTKBSA-N 446.485 -0.141 30 10 IBEE C#CCSCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740722201 BHONTRFTQSBSAN-XHSDSOJGSA-N 448.549 -0.485 30 10 IBEE Cc1nnc(N(C)C2CCN(S(C)(=O)=O)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1751879177 XLCRBJZQTKCSBJ-WUKNDPDISA-N 437.526 -0.027 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCOC)CC1 1286481073 RUQIZSGMZNJDNS-INIZCTEOSA-N 426.543 -0.597 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(CS(C)(=O)=O)CC1 1300509936 ZKZVGLMOHZLBMH-AWEZNQCLSA-N 427.552 -0.214 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)N2CCOCC2)CC1 1359029237 RUDUXQYFWCNQHV-SJORKVTESA-N 439.586 -0.636 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C)C(=O)C1 1540905260 SGYIIOSVMFLEKG-ZDUSSCGKSA-N 431.540 -0.941 30 10 IBEE O=C([C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N(O)CCCN1C(=O)c2ccccc2C1=O 1641854587 HRNNMXJFINJJCD-KBPBESRZSA-N 449.485 -0.074 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1cnnn1C)[C@@H]1CCS(=O)(=O)C1 1689977756 CASRPEQEBUQVKB-CQSZACIVSA-N 432.510 -0.682 30 10 IBEE CCS(=O)(=O)NCCCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1 1696495313 YOIJJLAHYHJUHG-AWEZNQCLSA-N 425.515 -0.428 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1 1705598064 APDDGWUUCVBNLM-QFBILLFUSA-N 437.522 -0.775 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1760514753 MPLUGBQTWWDCTH-UHFFFAOYSA-N 441.496 -0.597 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)COC)CC1 1760554051 PWVGFEULRQNXLD-UHFFFAOYSA-N 437.526 -0.426 30 10 IBEE CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@@H](C)O)C[C@@H]1C)C2=O 2160184 MPJBVZKNLCGQHF-QTWHONTBSA-N 441.477 -0.254 30 10 IBEE biogenic CCOc1cccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 254767172 WYBPMXVJKVUEOS-SCFUHWHPSA-N 429.437 -0.135 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 766379846 PEFXIDBONBIIFF-UHFFFAOYSA-N 433.534 -0.048 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)C1CC1 1300671614 LTGBTAJKWBCBFL-APWZRJJASA-N 441.554 -0.142 30 10 IBEE C=CCOC[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O)C(=O)OC 1448494071 JDZHWMUTQXTWDP-AWEZNQCLSA-N 426.447 -0.049 30 10 IBEE CCN1C(=O)[C@H]2CN(c3nnc(C)n3CCN/C(O)=C3/N=CC=CC3=O)CCN2C1=O 1547605357 NSQMZYDYCBMNHV-JFVSRZABSA-N 428.453 -0.414 30 10 IBEE C#C[C@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2OC)CC1 1618446312 JRNFFUKKQQNJPL-INIZCTEOSA-N 437.518 -0.129 30 10 IBEE CS(=O)(=O)NC[C@@H]1COCCN1C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O 1686341564 MMQBRMTXYDYALH-IAGOWNOFSA-N 435.506 -0.381 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)CN1CCOCC1 1740608957 FRQVGUPSLZNEPU-DLBZAZTESA-N 440.570 -0.351 30 10 IBEE N#CC1(CS(=O)(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)CCCC1 759004144 PTYRNDOKOUKRBN-CQSZACIVSA-N 439.581 -0.465 30 10 IBEE N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3[C@H](CNS3(=O)=O)C2)CC1 1198059867 IXOSEHSWKGLRFQ-QZTJIDSGSA-N 436.513 -0.631 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3ccc[nH]3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1507736532 MGZCDCVKECZREZ-FQEVSTJZSA-N 446.533 -0.211 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNC(=O)c2ccc(C)c(F)c2)CC1 1629344172 LTJDTHIOKSUCON-UHFFFAOYSA-N 425.486 -0.341 30 10 IBEE C#CCN(C(=O)NC[C@H](NS(=O)(=O)N(C)C)C1CCCC1)[C@@H]1CCS(=O)(=O)C1 1683689757 SCCFZYYFACDILE-CVEARBPZSA-N 434.584 -0.227 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1689929912 HBKPVTQRLRSQKO-HUUCEWRRSA-N 447.583 -0.106 30 10 IBEE C=C(C)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1690275146 VZHGESCLEGYQNE-LBPRGKRZSA-N 425.515 -0.015 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1740671715 MWABFBNCLPIVLX-HNNXBMFYSA-N 427.527 -0.388 30 10 IBEE C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1 725826472 UAULRRYBOBRDGT-CQSZACIVSA-N 432.545 -0.062 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1358955667 QUTTVFXNXSKCLK-HNAYVOBHSA-N 437.522 -0.708 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1 1507671470 LHZATBILMGLKKH-QGZVFWFLSA-N 431.522 -0.144 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C(=O)NC)C1 1508132209 VYVSGRMGENNXRO-AWEZNQCLSA-N 440.526 -0.934 30 10 IBEE C#CCN(c1nnc(CC)n1C[C@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCS(=O)(=O)C1 1539218800 DIFDYHWMZDEKNU-LSDHHAIUSA-N 429.568 -0.251 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2COCCO2)CC1 1539488046 FLZOIKSNLRILSY-QGZVFWFLSA-N 430.509 -0.218 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](CCC(=O)OC)NC(=O)OC(C)(C)C)CC1 1588199550 UOPYOTBYLNEDTM-CQSZACIVSA-N 446.526 -0.555 30 10 IBEE COC(=O)[C@@H]1CN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C[C@@H]1C(=O)OC 1640536563 BKZPDWNWMXAMOI-OKILXGFUSA-N 437.474 -0.074 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)O[C@]2(CCOC2)C1 1760515297 CLIMJIZJBPTSAE-SUNYJGFJSA-N 442.542 -0.425 30 10 IBEE CS(=O)(=O)N1CCC(C(=O)N2CCN([C@@H]3CCN(CCCC#N)C3)CC2=O)CC1 1857174771 CZAKDBIIMJGXBY-QGZVFWFLSA-N 425.555 -0.293 30 10 IBEE Cc1cc(N2CCC[C@H](N3CCN(c4c(C#N)c(=O)n(C)c(=O)n4C)CC3)C2=O)n(C)n1 507908957 BXQOHXWYRPPHNK-INIZCTEOSA-N 440.508 -0.685 30 10 IBEE CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cncs2)c(=O)n1CCN1CCOCC1 767878955 CQFKSAZFUMGCFN-UHFFFAOYSA-N 447.586 -0.026 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCS(=O)(=O)CC1 1286376406 KURCSTLYICCMIZ-OAHLLOKOSA-N 445.567 -0.495 30 10 IBEE C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1)C1CC1 1286737201 KYOUKMWJOFFUPA-LPHOPBHVSA-N 440.570 -0.168 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](C)Cn2ncc3ccccc3c2=O)CC1 1670693615 OUJIQYSWPHFYTK-OAHLLOKOSA-N 432.506 -0.420 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1705894729 JCJDEURMGXMFFN-ZDUSSCGKSA-N 432.485 -0.809 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1740630528 JBVYUBZIRIAFHV-MRXNPFEDSA-N 435.554 -0.875 30 10 IBEE CC(C)(C)OC(=O)NC(CO)(CO)CNC(=O)c1c[nH]nc1B1OC(C)(C)C(C)(C)O1 2258274434 DFSDFHPHTMAFPM-UHFFFAOYSA-N 440.306 -0.313 30 10 IBEE CC1(C)OB(c2cnc(N(C[C@@H]3CCN(C(=O)[C@@H](O)CO)C3)C3CC3)nc2)OC1(C)C 215694675 QEVPEZARKVCGME-PBHICJAKSA-N 432.330 -0.054 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cccn3C)n2CCNS(C)(=O)=O)CC1 1286490532 XKPUJCHNBBBVCY-UHFFFAOYSA-N 433.538 -0.201 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCCS1(=O)=O 1587989073 GLSLOVFVQYGVRS-LSDHHAIUSA-N 445.567 -0.352 30 10 IBEE CC(=O)NCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1596722814 NKIMLRAFNXSJDK-RDJZCZTQSA-N 435.554 -0.117 30 10 IBEE C=CCOCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1687074402 IKMWKNOCWPRUHD-UHFFFAOYSA-N 446.551 -0.057 30 10 IBEE C#CCN(CCOC)c1nnc([C@]2(OCC)CCOC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1690095195 IEDOFUKBUBFRHI-OALUTQOASA-N 442.538 -0.434 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C(=O)OC)CC1 1690670946 MJJQSUSSMNUOCY-CQSZACIVSA-N 425.511 -0.128 30 10 IBEE CC1(C)OB(c2ccc(S(=O)(=O)NCCCNS(N)(=O)=O)s2)OC1(C)C 2282852924 WGDSRPALZMCFNQ-UHFFFAOYSA-N 425.363 -0.491 30 10 IBEE Cn1c(=O)c2c(ncn2CC(=O)N[C@H]2CC[C@H](Oc3nccnc3C#N)CC2)n(C)c1=O 238957674 YDCNIJBIDSSSDD-JOCQHMNTSA-N 438.448 -0.398 30 10 IBEE N#CCC(=O)N1CCN(C(=O)CCSCCC(=O)N2CCN(C(=O)CC#N)CC2)CC1 520457192 BTGRIQMGMOYIJJ-UHFFFAOYSA-N 448.549 -0.331 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(C=O)c4C[C@H]3C[C@H]12 1307286675 IMNBEGYSZUPVOP-NBFNFDSQSA-N 442.424 -0.067 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCOCCS(C)(=O)=O)CC1 1588732862 ICGGDOQINBATEA-UHFFFAOYSA-N 426.543 -0.767 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N=[S@@](C)(=O)C2CCCCC2)CC1 1665179593 QKCWYUDUONCKQU-DEOSSOPVSA-N 426.586 -0.253 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC[C@@H]1C 1749669115 HSLTUPPGPTWSMN-KBPBESRZSA-N 444.583 -0.145 30 10 IBEE CCS(=O)(=O)NCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCO[C@H](C#N)C1 1768304381 FPIYLJNYKJVFJO-ZNMIVQPWSA-N 428.515 -0.330 30 10 IBEE C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(\N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 100611210 UEVKMCOZLJYVNG-JTIRNPJKSA-N 444.440 -0.504 30 10 IBEE in-vitro CC(C)(C)OC(=O)N1CC(C)(OCC(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1 783095699 DGZVNUOANWTMSA-ZDUSSCGKSA-N 429.495 -0.022 30 10 IBEE COCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1555724479 BTEFWUNYVOFEJS-WMLDXEAASA-N 446.505 -0.284 30 10 IBEE CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 1584465306 MSKLVPMRXAGZNO-HRCADAONSA-N 429.539 -0.093 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1588054187 LHMPRABQWHLPPZ-CABCVRRESA-N 445.567 -0.652 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCS(=O)(=O)C1 1588384774 BASJUCHTPGDOFT-CABCVRRESA-N 445.567 -0.495 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCN(CC)S(C)(=O)=O)CC1 1588806123 HGXPCXXFQPKZMJ-MRXNPFEDSA-N 437.570 -0.344 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCO[C@H](CNC(C)=O)C1 1595570025 UPHYATMAMBXEKQ-QGZVFWFLSA-N 430.513 -0.217 30 10 IBEE C#C[C@H]1COCCN1C(=O)NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 1685892638 GECJAIRQQMOQRY-AWEZNQCLSA-N 445.519 -0.165 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(C)(C)O)CC1 1690124878 WHAKYGBRABPVKF-INIZCTEOSA-N 440.570 -0.473 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CC[C@](C)(C(=O)NC)C1 1722726171 XTONPVWYISKSPM-SFHVURJKSA-N 426.543 -0.021 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1-c1ccccc1C#N 604002689 IYHNSTXPROARHF-UHFFFAOYSA-N 434.481 -0.230 30 10 IBEE C[C@@H](CC#N)N(C)S(=O)(=O)NCCN=c1ncnc2n(C)[nH]c(Br)c1-2 800910735 PPIJBUSKKORHEX-VIFPVBQESA-N 431.320 -0.020 30 10 IBEE C#CCCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1587765805 KMFZLIQJWQKPOT-HUUCEWRRSA-N 434.522 -0.869 30 10 IBEE C=C(Cl)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690345886 GIPUOACUVOCEMZ-NWDGAFQWSA-N 428.902 -0.920 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(CC(=O)NCC)CC1 1705905568 ZSVOIYKODSFMIB-UHFFFAOYSA-N 426.525 -0.176 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)CC1 1749735782 XAMNBLALXSRTCK-CYBMUJFWSA-N 431.540 -0.893 30 10 IBEE C#CCCCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760144001 ZMMVKDTZPJDZIC-ULQDDVLXSA-N 430.509 -0.047 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(=O)NC)C1 1760274682 MDNKEGUSKRYDRB-CHWSQXEVSA-N 430.556 -0.794 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(CC)[C@H]1CCS(=O)(=O)C1 1760522754 YKPDKPZPARZNCQ-KGLIPLIRSA-N 445.567 -0.504 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCOC3)n2CCNS(=O)(=O)Cc2ccon2)CC1 1300700684 UKHIUVDPOSAEQQ-MRXNPFEDSA-N 449.537 -0.355 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CC[C@H](S(C)(=O)=O)C1 1508131970 SKIFXAMYWQKKEI-ZDUSSCGKSA-N 433.556 -0.360 30 10 IBEE CS(=O)(=O)N1CCC(NC(=O)Cn2cc(C#N)c(I)n2)CC1 1656672503 OJPLLGARPPQBRP-UHFFFAOYSA-N 437.263 -0.100 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2CCC[C@H](C1)C2O 1740951682 LGFRPPKXKOKSJH-GODZRQRCSA-N 426.543 -0.212 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(C)(C)O)[C@@H]1CCS(=O)(=O)C1 1748806161 ZYJGUDTUSKZXAQ-CHWSQXEVSA-N 433.556 -0.714 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)N1CCN(CC)CC1 1760195236 ZJMMXONUOCVGIL-MSOLQXFVSA-N 435.598 -0.013 30 10 IBEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)N=c3nn[nH][nH]3)cc2)c1 1858678208 JFQKNQFTAKHPRF-UHFFFAOYSA-N 426.418 -0.066 30 10 IBEE COCCCn1nccc1C=c1sc(=C(C#N)C(=O)C2CCC2)n(CC(N)=O)c1=O 549548541 CBHCOVYPHWYAJK-UHFFFAOYSA-N 429.502 -0.500 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)C[C@@H]1C 1508145284 LFRWKHKWZFHKAN-KBPBESRZSA-N 445.567 -0.552 30 10 IBEE CCN(C)C(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1547313020 HOTIPAQIGHFVKV-MRXNPFEDSA-N 436.476 -0.558 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCn2c(S)nc3ccccc3c2=O)CC1 1588199583 UYSNXAAEPROFII-UHFFFAOYSA-N 435.531 -0.313 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)CC1 1636480054 KBDOAXQRTYSAPT-KRWDZBQOSA-N 436.509 -0.172 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OCC(N)=O)CC1 1722686071 QSTRLNWJQUXKCO-CQSZACIVSA-N 428.515 -0.732 30 10 IBEE COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 441221507 AJGOXFYWOBCYGD-AHCXZYCDSA-N 445.476 -0.072 30 10 IBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(c2nccn(C)c2=O)CC1 482504463 GZHRQXHSOLFKDY-CQSZACIVSA-N 430.490 -0.332 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)O)CC1 543716169 FYYXMCKKQAJBHH-LPHOPBHVSA-N 438.550 -0.531 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H](C[C@@H]3COCC(=O)N3)c3ccccc32)C1=O 582082216 BIUGDVISUNHNER-ZIAGYGMSSA-N 426.429 -0.001 30 10 IBEE Cn1cc(S(=O)(=O)NN=C[C@]2(C)CCN(C(=O)OC(C)(C)C)C2)c(=O)n(C)c1=O 776726949 WJKFJLYBNZDJJL-KRWDZBQOSA-N 429.499 -0.005 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@@H]1COCCO1 1286411145 ZJXZNVWQIVVASG-SJORKVTESA-N 437.522 -0.511 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](COC)C1 1286820175 GOOBVVBAAXXDNF-LSDHHAIUSA-N 448.567 -0.367 30 10 IBEE N#CC1(NC(=O)CN2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)CCC1 1559636774 XHRSWIWLKGTXHM-UHFFFAOYSA-N 448.549 -0.213 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(S(=O)(=O)N(C)C)cc2)CC1 1666420968 UVCVOPAALCHMEA-UHFFFAOYSA-N 443.551 -0.768 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2CCCCCO)C1 1770350607 ORBPQOHFCZKLCA-CABCVRRESA-N 428.515 -0.498 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@H]1CCC(=O)N1)[C@H]1CCS(=O)(=O)C1 1507640969 XDDXAQYONYNGHZ-CABCVRRESA-N 434.522 -0.694 30 10 IBEE C#CC1(O)CN(CC(=O)N(CCCOC)c2c(O)nc(=O)n(Cc3ccccc3)c2N)C1 1648541341 WTXIVUHEVKFCRG-UHFFFAOYSA-N 441.488 -0.371 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCOC2)CC1 1740708348 MICPPAFZLMNOTA-NRFANRHFSA-N 430.509 -0.482 30 10 IBEE C=C(Br)Cn1c(-c2cnccn2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740742530 SXUAGCJTYRAUMI-LLVKDONJSA-N 433.270 -0.209 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCS(C)(=O)=O)CC1 1749010612 UBLJPQHKNYXHAV-HNNXBMFYSA-N 436.538 -0.370 30 10 IBEE CCOc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(O)c1 254705999 TWEGSIZLJUEXBT-MJXUCMMTSA-N 446.420 -0.306 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3CC3)c2)CC1 1475620300 FZWLEXPPQSBJDY-UHFFFAOYSA-N 426.520 -0.647 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CCCCCCO)C1 1505136707 CXHUJSKYMORESZ-HOTGVXAUSA-N 442.542 -0.108 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)NCC(F)F)CC1 1539430835 MDRLMINLLPASTC-LBPRGKRZSA-N 433.485 -0.975 30 10 IBEE C=C(C)COCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@]1(OCC)CCOC1 1539759317 GTTUDGUKVVDZSI-IERDGZPVSA-N 448.524 -0.330 30 10 IBEE CCOCc1nnc(N2CCN3C(=O)NC[C@@H]3C2)n1CCN/C(O)=C1/N=CC=CC1=O 1710743627 MPMOBTGXWUFWEX-VLUKHXRESA-N 430.469 -0.445 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1740724890 JOKJPUHSDMIQBA-KBRIMQKVSA-N 445.567 -0.570 30 10 IBEE C=CCn1c(C(=O)N2CCCC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1749604368 MNNWIAIZGOQPTC-UHFFFAOYSA-N 429.485 -0.833 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1760294893 JAMQCCOLHYLDKR-QGTPRVQTSA-N 442.563 -0.278 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCCn1ccnn1)[C@H]1CCS(=O)(=O)C1 1286379708 BCQXSLRMSNATKA-INIZCTEOSA-N 446.537 -0.177 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCNC(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 1286383704 YYLVKWFECCTJRK-OAHLLOKOSA-N 438.554 -0.185 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CCNS(C)(=O)=O)CC1 1507737791 FMBGQAHMPOAGBN-UHFFFAOYSA-N 432.510 -0.750 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)NCCC)[C@@H]1CCS(=O)(=O)C1 1539200895 RWPPKZRGTWVTRD-OAHLLOKOSA-N 436.538 -0.333 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(C)=O)CC1 1740986807 HVLDNJXEKICDKP-ZDUSSCGKSA-N 448.571 -0.842 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1748857814 FKNWKNNIZDZXLD-INIZCTEOSA-N 434.522 -0.790 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)NCCCOC)n(C[C@H]2CCCO2)c1=O 512720963 QJUJPWNFBPNXGS-MRXNPFEDSA-N 445.545 -0.039 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1286495915 IJHPFDUUGIQVAP-OLZOCXBDSA-N 435.597 -0.122 30 10 IBEE C#CCCCn1c(CNC(=O)c2cccs2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1300421648 NBZZUQCYFSYVFS-AWEZNQCLSA-N 441.517 -0.170 30 10 IBEE COC[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1)OC 1301002680 HXGIYZXDGWGLEE-IRXDYDNUSA-N 439.476 -0.375 30 10 IBEE C=CCN(C(=O)c1[nH]n(-c2nc(C)cc(C)n2)c(=O)c1CCO)[C@H]1CCS(=O)(=O)C1 1442029633 BGGJQPWDDMICDH-AWEZNQCLSA-N 435.506 -0.077 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CC=CCC1 1690019423 IJJZYVQPFSSZML-GOSISDBHSA-N 432.550 -0.054 30 10 IBEE C=CCNC(=O)Cn1c(N2CCO[C@@H](CNC(C)=O)C2)nnc1[C@]1(OCC)CCOC1 1749682669 YGHLFGCZGNSYJT-JXFKEZNVSA-N 436.513 -0.426 30 10 IBEE CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 504550874 MFIJTTBRRAVRGS-SLYJZXRESA-N 429.437 -0.135 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1301482274 UCXBXLYCBZHNNQ-SJCJKPOMSA-N 441.514 -0.779 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc3c(cc2F)NC(=O)CC3)CC1 1475620477 KJFKMPJHXNEIRJ-UHFFFAOYSA-N 430.483 -0.516 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1588228733 LBBQFJYTBBNWOH-MAUKXSAKSA-N 440.547 -0.807 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCOC[C@H]2OC)CC1 1588741716 HDNYLILPSBHHOQ-YESZJQIVSA-N 440.570 -0.305 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(=O)C(C)C 1748790807 MSFGKIBEVCXBNP-HNNXBMFYSA-N 426.543 -0.157 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1C 1760219927 SLNBLQRDJCXHIZ-OAHLLOKOSA-N 432.510 -0.749 30 10 IBEE C#CCOCCOCCNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2270532772 YTVFHYUOZIIJAZ-INIZCTEOSA-N 428.463 -0.048 30 10 IBEE C#CCN(C(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O)[C@@H]1CCS(=O)(=O)C1 729335211 JUSCFMDIESNKKK-CQSZACIVSA-N 440.499 -0.260 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)N[C@@H](C)COC)n(C[C@H]3CCCO3)c2=O)cn1 732561613 RLYAKKBWINXIIH-GOEBONIOSA-N 445.545 -0.041 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2NC(=O)CC2(C)C)CC1 1359029180 QWBCLSLAIABVBL-CABCVRRESA-N 437.570 -0.442 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2NC(=O)CC2(C)C)CC1 1359029182 QWBCLSLAIABVBL-HUUCEWRRSA-N 437.570 -0.442 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCS(C)(=O)=O)CC1 1507734133 RWDASLPCOUGRGY-UHFFFAOYSA-N 436.538 -0.476 30 10 IBEE C[C@@H]1CN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C[C@H]1CS(N)(=O)=O 1558607711 YZSKIBFBNUKUBB-OLZOCXBDSA-N 428.536 -0.112 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)cc(C(=O)OC)c2F)CC1 1622498382 HGXBXNFHHGLDCV-UHFFFAOYSA-N 437.446 -0.475 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCc2nn(C)c(=O)cc2C1 1749668653 CCHSYWQCBKUQKZ-ZDUSSCGKSA-N 447.521 -0.861 30 10 IBEE Cc1nnc(N(C)C2CCN(S(C)(=O)=O)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1751879176 XLCRBJZQTKCSBJ-MSUUIHNZSA-N 437.526 -0.027 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@@H]1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1=O 1854241629 PRTXCEJDKCPLBU-JKSUJKDBSA-N 426.539 -0.496 30 10 IBEE C=CCn1c(C(=O)N2CCCC2)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 508732948 JZZOMXAYLPXKGK-UHFFFAOYSA-N 439.542 -0.601 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(S(C)(=O)=O)CC1 1539296266 NVLLSDQCMPCQJN-AWEZNQCLSA-N 427.552 -0.072 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccccc2)CC1 1644285654 VAAVAETUVGMZPU-QGZVFWFLSA-N 440.547 -0.549 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCNS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1705565298 GOELJHVDLFEFPM-CQSZACIVSA-N 440.551 -0.161 30 10 IBEE CS(=O)(=O)N1CCN(CC(=O)N2CSC[C@@H]2C(=O)Nc2ccc(C#N)cc2)CC1 469480221 RHMUVTLFLOGLPD-MRXNPFEDSA-N 437.547 -0.025 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCCn1ccnn1)[C@@H]1CCS(=O)(=O)C1 1286379709 BCQXSLRMSNATKA-MRXNPFEDSA-N 446.537 -0.177 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1300493954 XOLCAOGMPLRJBW-HNNXBMFYSA-N 445.505 -0.779 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2CC(=O)N2CCOCC2)CC1 1507738302 MLEDEKNHBCGOOY-UHFFFAOYSA-N 440.508 -0.497 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCOC(C)C)[C@H]1CCS(=O)(=O)C1 1588030125 POHRCTHIQJFHRM-CABCVRRESA-N 447.583 -0.060 30 10 IBEE C=CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)NC[C@H]2C1 1595823691 QRLGOSPBFGNNKE-INIZCTEOSA-N 448.553 -0.046 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)N(C)C)c2)CC1 1656641269 ATFMRXTUQMWLFK-UHFFFAOYSA-N 444.535 -0.829 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCc2nn(C)c(=O)cc2C1 1722703297 YRHZDLBHLPKOPP-LIRRHRJNSA-N 443.508 -0.039 30 10 IBEE C#CCN(c1nnc([C@H](C)OCCOC)n1C[C@@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1748805347 QJMZTIWHDRAVHJ-BXWFABGCSA-N 442.538 -0.220 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1748991491 YVUNOGRSVONQNS-CVEARBPZSA-N 435.554 -0.734 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2Cl)CC1 1213522126 MCMXANMQTZCOSR-UHFFFAOYSA-N 435.911 -0.100 30 10 IBEE C=CCn1c(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nnc1[C@@]1(OCC)CCOC1 1301474324 ZGCRLWLHWFSJGE-OAQYLSRUSA-N 448.524 -0.376 30 10 IBEE CS(=O)(=O)NCCn1c(-c2noc3c2COCC3)nnc1N1CC[C@](F)(C#N)C1 1316361571 CLWDGHUPZULRKG-INIZCTEOSA-N 425.446 -0.003 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCOCC1 1358948933 OYZODVKEPQGSQI-MRXNPFEDSA-N 440.570 -0.209 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2COCCO2)CC1 1359040258 NQJFPQUSVINNHG-QGZVFWFLSA-N 430.509 -0.105 30 10 IBEE CS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2ncccc2C#N)CC1 1519522265 ACKOEFDMBLDLNJ-OAHLLOKOSA-N 444.521 -0.133 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@@H](C)C(=O)N2CCS(=O)(=O)CC2)s1 1632490856 MXXJAKIPUVSFNW-LBPRGKRZSA-N 449.576 -0.483 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1 1705534155 APDDRTHIFAJYOP-CQSZACIVSA-N 431.540 -0.741 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC([C@@H]2NC(=O)N(C)C2=O)CC1 1760521980 JEKMUSFQVPOXAW-HOCLYGCPSA-N 431.497 -0.149 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(OCC(=O)NC3CC3)cc2)CC1 1212217294 RUOXZWYINIQEQH-UHFFFAOYSA-N 434.518 -0.600 30 10 IBEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1722538381 XJUQBMYKWRXVDR-HUUCEWRRSA-N 442.542 -0.485 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1749630620 UBQHYANPDHTZGW-CVEARBPZSA-N 437.526 -0.101 30 10 IBEE C#CCN(CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C)[C@@H]1CCS(=O)(=O)C1 111047154 WNGNENCBRVWHOA-DZGCQCFKSA-N 425.532 -0.266 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCN1CCOCC1 603797192 FDTGCVNALQBWHA-UHFFFAOYSA-N 425.514 -0.558 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN([C@H](C)C(=O)NC3CCCC3)CC2)c1=O 728905570 GKEAAOZLUNAGJH-QGZVFWFLSA-N 446.552 -0.434 30 10 IBEE COC(=O)c1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@H]3CCCO3)c2=O)c[nH]1 753357358 HQXHIDPYRDNCHC-CQSZACIVSA-N 442.497 -0.015 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1300763129 NJUGWLQHCTZGIC-GJZGRUSLSA-N 440.551 -0.294 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CC(=O)N2CCOCC2)CC1 1539480935 GXADNHKVSAILKX-KRWDZBQOSA-N 430.509 -0.393 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2sc(C(=O)OC)cc2OC)CC1 1656642652 YWNAUXRODYVSDB-UHFFFAOYSA-N 437.521 -0.683 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCOCCOC)CC1 1690124674 QXOJDFKGZWTBOV-QGZVFWFLSA-N 425.555 -0.012 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc3c(c2)OCCO3)nnc1N1CCO[C@H](C(=O)NC)C1 1760519634 KHNSPESTAINKEN-KRWDZBQOSA-N 442.476 -0.030 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)CC1 543716168 FYYXMCKKQAJBHH-APWZRJJASA-N 438.550 -0.531 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H]2NC(=O)CC[C@@H]2C1 1286349806 OWIZGVYKKKLDNM-OAGGEKHMSA-N 436.538 -0.261 30 10 IBEE C[C@@H](C(=O)NC[C@H]1CCn2ncc(C(=O)N3CCN(C)CC3)c2C1)n1cnc(C#N)n1 1322487577 IWMGKKRDCINUIG-GJZGRUSLSA-N 425.497 -0.326 30 10 IBEE C=CCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1507947443 FJOISYCFYUYMQF-INIZCTEOSA-N 445.524 -0.297 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCSCC2)CC1 1588811636 LGKTTYITMJJEGC-QGZVFWFLSA-N 438.623 -0.016 30 10 IBEE C#CCN1CCN(c2nnc(COCC)n2Cc2ccc(C(=O)NCC(N)=O)cc2)CC1 1588871554 HSGKEPKOHZMOLC-UHFFFAOYSA-N 439.520 -0.167 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)NC)cc2)CC1 1677512018 LCEFSBGOHLJRKP-AWEZNQCLSA-N 443.551 -0.550 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)Nc3ccccn3)n2CC(=O)N(C)C)CC1 1690136430 FJOYGXQRBNGQPF-UHFFFAOYSA-N 438.492 -0.021 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H]1CCOC1 1690671032 NPKAWESVPYWWJN-HUUCEWRRSA-N 442.542 -0.614 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H](C)N2CCOCC2)CC1 1722438071 SFTBEGMDILTZGS-ROUUACIJSA-N 436.582 -0.344 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)COC)CC1 1760262418 XMXUKVNGVAEOIA-IRXDYDNUSA-N 440.570 -0.351 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC)C1 1760542574 INOKYIXOSLJDDE-GJZGRUSLSA-N 442.542 -0.472 30 10 IBEE Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCCC2)n(CCN2CCOCC2)c1=O 502019529 UIYMABOUBZQWBY-UHFFFAOYSA-N 442.545 -0.899 30 10 IBEE COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(C(=O)CC#N)CC1 503643557 MVRJKRAQYBDTFV-UHFFFAOYSA-N 436.490 -0.086 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN(C)C(=O)c2ccc(Br)o2)CC1 1175515223 TVWHXALISDPVOI-UHFFFAOYSA-N 447.311 -0.274 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1301490613 BNOSAOXDKKXUGU-UHFFFAOYSA-N 436.542 -0.159 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1358964288 WXUIEMCFUQKEKV-HZPDHXFCSA-N 437.522 -0.733 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(COCC)n2CCNC(=O)c2cc[nH]n2)CC1 1539489160 IJFILTHFPGYUIP-UHFFFAOYSA-N 428.497 -0.067 30 10 IBEE CCN1C(=O)[C@@H]2CN(c3nnc(C)n3CCN/C(O)=C3\N=CC=CC3=O)CCN2C1=O 1547605367 NSQMZYDYCBMNHV-ZGTROFRASA-N 428.453 -0.414 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@@H]1CC[C@H](CO)O1)[C@@H]1CCS(=O)(=O)C1 1588049129 APDFALLODOYQJO-OWCLPIDISA-N 432.506 -0.098 30 10 IBEE C#CCN1CCN(c2nnc(Cc3ccncc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1588848921 QYLXYWXNAWMLIU-FQEVSTJZSA-N 430.534 -0.431 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](C)c2cccc(S(=O)(=O)NC)c2)CC1 1678211472 KOSDPMGXYKZVBZ-CQSZACIVSA-N 443.551 -0.550 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@](C)(O)CC)CC1 1690124153 GLXZITDEVJILJL-LPHOPBHVSA-N 440.570 -0.473 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1CCCNS(C)(=O)=O 1690190253 PKNMANOJSFRGKJ-XJKSGUPXSA-N 432.572 -0.180 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(C)CN(C)C2=O)CC1 1705651251 PFTPBHZJJANLMC-JOCHJYFZSA-N 441.536 -0.155 30 10 IBEE Cc1nn(C)c(N2CCN(c3nnc(C)n3CCC[C@@H]3NC(=O)NC3=O)CC2)c1C#N 1751828018 PXQYFBNDHJEJRM-HNNXBMFYSA-N 426.485 -0.185 30 10 IBEE C=CCN1C[C@H](C(=O)N2CC[C@@H](N3CCN(S(=O)(=O)C(C)C)CC3)C2=O)CC1=O 1855814308 LEQIQROJJGIWTP-HZPDHXFCSA-N 426.539 -0.496 30 10 IBEE NC(N)=NCCC[C@H](NC(=O)OCCCCCCn1cnc2c(=O)[nH]cnc21)C(=O)O 31997095 VNIODVOGDFDIJQ-LBPRGKRZSA-N 436.473 -0.087 30 10 IBEE Cc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)nc1 474364629 ZUWBXHUGWCCLJO-UHFFFAOYSA-N 439.541 -0.273 30 10 IBEE Cc1cc(N2CCC[C@@H](N3CCN(c4c(C#N)c(=O)n(C)c(=O)n4C)CC3)C2=O)n(C)n1 507908962 BXQOHXWYRPPHNK-MRXNPFEDSA-N 440.508 -0.685 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccnn2CCCOC)c(=O)n1C[C@@H]1CCCO1 555425848 NORZDOXAGVUFAH-HNNXBMFYSA-N 431.518 -0.429 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2sccc2S(=O)(=O)N2CCOCC2)CC1 684124672 PJNRMBKUQNHHIY-UHFFFAOYSA-N 442.563 -0.171 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCS(=O)(=O)CC1 1301568721 XDEVAOUHFPGGSH-UHFFFAOYSA-N 431.540 -0.650 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2nc(C(=O)OCC)cs2)CC1 1312517590 QIXMVVVDZTURSB-UHFFFAOYSA-N 429.524 -0.343 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN2CCOC[C@@H]2C1 1359326898 MJNMTEKPFLLCTK-HNNXBMFYSA-N 426.543 -0.462 30 10 IBEE C[C@@H]1CN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)C[C@H]1CS(N)(=O)=O 1472155171 RINDWNKTRJFTRQ-UPJWGTAASA-N 428.536 -0.113 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C(=O)NC)C1 1539706707 QUAAQRPYBGMHCS-KGLIPLIRSA-N 428.515 -0.862 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1587639074 KDNWMJMOKYHGEZ-CZUORRHYSA-N 447.521 -0.389 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1589069735 NGITUORDDLQCRJ-RBSFLKMASA-N 442.563 -0.093 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 1595545367 WHICGWQUNLKGJC-ZUOKHONESA-N 431.497 -0.101 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC(C)C)cc2)CC1 1650846489 ZFQGRNRIJZSJHE-UHFFFAOYSA-N 442.563 -0.154 30 10 IBEE CS(=O)(=O)NC[C@H]1COCCN1C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O 1686341565 MMQBRMTXYDYALH-IRXDYDNUSA-N 435.506 -0.381 30 10 IBEE C#C[C@@H](C)N(C)c1nnc(CN2CCCC2=O)n1CCNS(=O)(=O)Cc1ccon1 1689861481 VZWASMKNCNEGNA-CQSZACIVSA-N 435.510 -0.034 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)(F)F 1689966003 ILSMDMGWXZTAFQ-NSHDSACASA-N 438.432 -0.641 30 10 IBEE C=CCCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1740862506 VSRLJFHOPJEPQQ-HNNXBMFYSA-N 428.501 -0.079 30 10 IBEE C=C(C)COCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1760357523 KNAWJNXGDOEEHT-HNNXBMFYSA-N 447.583 -0.146 30 10 IBEE CN(C)CC#CCNC(=O)CN(C)S(=O)(=O)c1ccc2nc3n(c(=O)c2c1)CCC3 1850993604 SBQQJNWQQRAUDC-UHFFFAOYSA-N 431.518 -0.356 30 10 IBEE CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2248401952 PXORBNHVKNLTQX-VIFPVBQESA-N 441.319 -0.034 30 10 IBEE C=CCNC(=O)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=C)C)CC1 515313761 APSIZQMANAYUQF-OAHLLOKOSA-N 425.559 -0.111 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)CC1 522309465 OSXUETLPNXCQQF-OAQYLSRUSA-N 428.493 -0.129 30 10 IBEE CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CCN(C3CC3)[C@H](C#N)C2)s1 746246321 CIBYQFMMMOTGFU-CQSZACIVSA-N 425.536 -0.139 30 10 IBEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CCCN(S(=O)(=O)C2CC2)CC1 802290169 QSJYVARVAJUPHO-UHFFFAOYSA-N 426.520 -0.248 30 10 IBEE C#CCN1CCCN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)CC1 1136862114 YAQWBDHVIWGAIY-GOSISDBHSA-N 441.575 -0.064 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@H]1CCN(C(C)=O)C1 1301499620 CRQBOBHZJXUPDT-HZPDHXFCSA-N 438.554 -0.213 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H]2C[C@H]1CO2 1508130916 JHXMGKDSAAXRAN-IHRRRGAJSA-N 433.556 -0.143 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCc1ccn(C)n1)[C@H]1CCS(=O)(=O)C1 1588053276 CAYJQVDROZKOJL-HOTGVXAUSA-N 431.522 -0.168 30 10 IBEE Cc1ccc(S(=O)(=O)NCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)s1 1680826506 KKDNVMDABXBTRM-SWLSCSKDSA-N 432.549 -0.085 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1690659402 RMUMHAMHZUNTFY-ZDUSSCGKSA-N 433.494 -0.149 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2CCOC[C@H]2C1 549275177 XQRSISYVYWRHRG-CVEARBPZSA-N 426.543 -0.292 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@H]2CCN(c3cnn(CCOC)c(=O)c3)C2)CC1 581793615 LEIZKWHZLNZTGQ-KRWDZBQOSA-N 432.525 -0.838 30 10 IBEE N#C[C@@H]1CN(C(=O)COCCOCC(=O)N2CCN(C3CC3)[C@H](C#N)C2)CCN1C1CC1 732648309 CXEHEPRWIJMIRV-WOJBJXKFSA-N 444.536 -0.583 30 10 IBEE CCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCN1CCOCC1 838533565 KDMFBDWSHFJQDG-UHFFFAOYSA-N 444.561 -0.605 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NC(C)C)ccc2F)CC1 1175515085 QYEZITNGWBGLKW-UHFFFAOYSA-N 446.526 -0.262 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CCNC(=O)CC2)nnc1[C@@]1(OCC)CCOC1 1286824275 ADMMXPZQZXCKCJ-GOSISDBHSA-N 427.527 -0.143 30 10 IBEE C#CCN(c1nnc(Cc2cccnc2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1300498621 MDMNIBOYVJQQMH-GHTZIAJQSA-N 444.561 -0.043 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CCNC(=O)C2)nnc1[C@@]1(OC(C)C)CCOC1 1301596308 LALVFTMHGMWNGI-GOSISDBHSA-N 427.527 -0.144 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2C[C@@H](N3CCOCC3)C23CCC3)CC1 1470933245 CVJPMDZNOILPGW-IAGOWNOFSA-N 425.555 -0.575 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C)C1 1690672029 GEHSHCLZXIEXNZ-ZIAGYGMSSA-N 428.515 -0.862 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@](C)(O)CCOC)[C@H]1CCS(=O)(=O)C1 1722366348 HSVAEGYVHXUGOW-YZVOILCLSA-N 439.538 -0.357 30 10 IBEE C#CCSCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1722453424 SIIIQMOWTMDMJJ-UHFFFAOYSA-N 449.581 -0.044 30 10 IBEE CN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(C)(=O)=O)CC2)CC1 1889746702 VYVQWLAIDRZHFH-LJQANCHMSA-N 426.583 -0.331 30 10 IBEE CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCN1CCOCC1 502015082 GRNWPSUCVHROFC-UHFFFAOYSA-N 444.561 -0.749 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](C)c2ccc(S(C)(=O)=O)cc2)CC1 1254400124 RCLVAOZXRXPJLJ-HNNXBMFYSA-N 442.563 -0.012 30 10 IBEE CCOC1CC(O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)C1 1296958812 CUMORMIZQUDOJU-YOFIQYCBSA-N 425.511 -0.161 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCCOC)CC1 1359035668 ASJMNWCOHHYXLY-QGZVFWFLSA-N 440.570 -0.207 30 10 IBEE CC(=O)N1CCN(c2nnc([C@H]3CCOC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1359390888 MDZBEUDIIUQBKD-DXQAYGFFSA-N 429.481 -0.023 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1705569468 HNDXQNNOLJAUHT-QAPCUYQASA-N 442.563 -0.593 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CCC(=O)N2)n1CC1(O)CCS(=O)(=O)CC1 1749597890 PHCSIBCWGPOUOZ-AWEZNQCLSA-N 427.527 -0.192 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC[C@H]1C 1749668569 ACZFWVGEVPCUHH-KGLIPLIRSA-N 428.515 -0.862 30 10 IBEE N#Cc1ccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCS(=O)(=O)CC2)o1 1750382953 MEQFFRXACQAVBW-LBPRGKRZSA-N 425.492 -0.072 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)CN(CC)CC)CC1 1760522893 FOHGCUJYVRUYCV-UHFFFAOYSA-N 443.556 -0.029 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CS(=O)(=O)c3ccccc3O2)CC1 1470596890 HSFHDZAQYKTUFZ-AWEZNQCLSA-N 442.519 -0.984 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CS(=O)(=O)Cc3ccccc32)CC1 1470879938 KVZGNIWPKZJBIN-INIZCTEOSA-N 426.520 -0.549 30 10 IBEE CN(CC(=O)N1CCOCC1)c1nnc(C2CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1767009322 OORXCGRGJLHSTL-HTXNQAPBSA-N 429.481 -0.023 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](C)CS(=O)(=O)c2ccc(C)cc2)CC1 1226693891 RFJTXXOSKBZWMS-MRXNPFEDSA-N 442.563 -0.048 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1NC(=O)CC1(C)C 1300309162 GFJAGCMHOAXASY-RRFJBIMHSA-N 438.554 -0.016 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(C)C)CC1 1301499634 CUGCDGUIWXHBPW-OAHLLOKOSA-N 438.554 -0.213 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1359287836 YPNFKBPQHNXFAA-SUMWQHHRSA-N 426.499 -0.172 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)OC)CC1 1595550320 CMFAXJBUXCZUNF-CYBMUJFWSA-N 426.499 -0.629 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C)C1=O 1723777921 BTMHXVNVZCWAOC-LBTNJELSSA-N 439.542 -0.172 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1748811651 JVTRSMCSQURDHF-CYBMUJFWSA-N 441.464 -0.313 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCOC1)[C@H]1CCS(=O)(=O)C1 1760182737 LOUHASOJMYDEDA-KKUMJFAQSA-N 445.567 -0.449 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCC2)CC1 1760516426 NAVCCFYLPDVQPS-AWEZNQCLSA-N 425.559 -0.135 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)CC1 27560327 CHPMEALENLXJTM-HNNXBMFYSA-N 435.550 -0.469 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCN1CCCS1(=O)=O)[C@@H]1CCS(=O)(=O)C1 1358966507 QLTWBLIASADVOJ-MRXNPFEDSA-N 441.579 -0.107 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCc1cnn(C)n1)[C@H]1CCS(=O)(=O)C1 1507634217 XHJNIKPIGTWXPI-HOTGVXAUSA-N 446.537 -0.383 30 10 IBEE CCN1C(=O)[C@@H]2CN(c3nnc(C)n3CCN/C(O)=C3/N=CC=CC3=O)CCN2C1=O 1547605364 NSQMZYDYCBMNHV-PVEMMZBWSA-N 428.453 -0.414 30 10 IBEE CC(C)(CC#N)CS(=O)(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1621669655 DLZPMVAAEUERJN-ZDUSSCGKSA-N 427.570 -0.609 30 10 IBEE C#CC1(F)CN(C(=O)C2CCN(S(=O)(=O)c3ccc(S(N)(=O)=O)cc3)CC2)C1 1641834061 HATFRFXGTPDHDZ-UHFFFAOYSA-N 429.495 -0.082 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CC(OCC)C1 1748670596 ARNQWNYPCUYSGQ-XZZQLLPFSA-N 441.554 -0.001 30 10 IBEE C=C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)NC)CC1 1760389144 DFFLVKROMXEONC-AWEZNQCLSA-N 448.571 -0.683 30 10 IBEE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)c(=O)n1C 1761780406 FJGJFQVGHXRQOE-ZFWWWQNUSA-N 435.510 -0.328 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1539200557 KSALIRCMEGEBOK-BEFAXECRSA-N 438.554 -0.890 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(C(=O)OC(C)(C)C)CCOCC2)CC1 1564969739 ZUXZJQIVAAVMFN-UHFFFAOYSA-N 444.554 -0.080 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C 1588645811 CHHWKNVACPWAET-CQSZACIVSA-N 433.556 -0.842 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@@H]2CCC3(CCOCC3)CO2)CC1 1671159445 VCFAVNDGXDSVIO-INIZCTEOSA-N 435.568 -0.623 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)OC)CC1 1748752265 UBUBQHKZVFXSFQ-HNNXBMFYSA-N 440.526 -0.087 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(F)(F)F)CC1 1748990665 ZNBDMAXRVLBLDE-ZDUSSCGKSA-N 436.460 -0.072 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N(CC)CC)CC1 1760521165 LKHJJZVTVACSSD-INIZCTEOSA-N 446.556 -0.478 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCCO2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1760523678 FPNVWITWWQTPCB-INIZCTEOSA-N 445.524 -0.251 30 10 IBEE N#Cc1cccc(N2CCN(C(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)n1 760777635 MRLPEJBYXZGWTM-OAHLLOKOSA-N 430.490 -0.233 30 10 IBEE C#CCN=c1nc(N2CCN3C(=O)OCC[C@@H]3C2)[nH]c(N2CCN3C(=O)OCC[C@@H]3C2)n1 804584263 QXGDQDCEGAFRKS-HUUCEWRRSA-N 442.480 -0.600 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(S(C)(=O)=O)CC1 1286787945 MVLGTGLDXAJXDD-CYBMUJFWSA-N 445.567 -0.504 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCOC(C)C)[C@@H]1CCS(=O)(=O)C1 1588030132 POHRCTHIQJFHRM-HUUCEWRRSA-N 447.583 -0.060 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1705612718 NEFYGVPUEKPNTI-GFCCVEGCSA-N 434.469 -0.548 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)[C@@H](C)C1 1705930867 XTXGQNPENIJHSN-QWHCGFSZSA-N 448.571 -0.844 30 10 IBEE C=CCNC(=O)Cn1c(C)nnc1N1CCN(c2cc(N3CCOCC3)ncn2)CC1 1740953208 YPQACPDGKQTAAE-UHFFFAOYSA-N 427.513 -0.158 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(=O)(=O)CC)C1 1760542040 CILXAZSQUJDWMI-GJZGRUSLSA-N 447.583 -0.099 30 10 IBEE N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 512550330 FWFADOODCKRMHS-UHFFFAOYSA-N 449.533 -0.505 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(=O)N(C)C 729670042 ZKCOGYODAYJENT-UHFFFAOYSA-N 438.513 -0.325 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1 1212217084 MCVPXFMTYHACSH-UHFFFAOYSA-N 429.543 -0.849 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@]2(C)C[C@H](O)CN2C(=O)OC(C)(C)C)CC1 1302924670 QPMPLBMSUUIOKF-KBXCAEBGSA-N 430.527 -0.641 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNC(=O)c2ccccc2Cl)CC1 1467953689 XHFFPXJEUQWSDI-UHFFFAOYSA-N 427.914 -0.135 30 10 IBEE Cc1nnc2n1C[C@H](C(=O)N(C)C)N(C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)C2 1472311111 VJYFAWMOLYSMAZ-MRXNPFEDSA-N 430.490 -0.128 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1Cc1nnc2n1CCC2)[C@H]1CCS(=O)(=O)C1 1539200650 NKPFLELHFGWWOL-AWEZNQCLSA-N 446.537 -0.371 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(CC#C)[C@@H]1CCS(=O)(=O)C1 1705524953 VQQJPAQPFXQWMR-HUUCEWRRSA-N 427.552 -0.072 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)CCOC 1705583284 UOSAHAJRCHQHHS-QFBILLFUSA-N 439.538 -0.529 30 10 IBEE CC1(C)C(=O)N(C(=O)[C@H]2CN3CCN2CC3)CCN1S(=O)(=O)c1ccccc1C#N 1854463130 CMFQCBDAQMDLOS-MRXNPFEDSA-N 431.518 -0.304 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(N)c4C[C@@H]3C[C@H]12 141746216 UNWRIWATQPEZLL-IUROBOEJSA-N 429.429 -0.297 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1507689883 NOPKTJYOYHXZHB-HNNXBMFYSA-N 445.567 -0.329 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(C)(C)C(=O)NC)[C@H]1CCS(=O)(=O)C1 1539220799 LVMFPASUQRBHSI-KBPBESRZSA-N 436.538 -0.372 30 10 IBEE CN1CCN(c2nnc([C@@H]3CCCOC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1=O 1554362752 QOVNOCLJGXRIMT-UFOSLELVSA-N 429.481 -0.023 30 10 IBEE CC(C)(C)OC(=O)C1(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)CCS(=O)(=O)CC1 1134429212 SKZGEKKJOWGIDK-SUMWQHHRSA-N 446.547 -0.080 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cn(CCNC(=O)OC(C)(C)C)nn2)CC1 1302924366 LCDUTGGEKNACJW-UHFFFAOYSA-N 441.514 -0.972 30 10 IBEE N#C[C@@]1(F)CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1302978060 GMHVAJNVHXNVGN-DYVFJYSZSA-N 426.474 -0.519 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(Cc3ccccn3)n2CCS(=O)(=O)NC)CC1 1359046182 HQIYKCGEYOILTE-UHFFFAOYSA-N 445.549 -0.221 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(CC(=O)NC)CC1 1595550295 BZLMXWPMBCOUPG-OAHLLOKOSA-N 438.554 -0.165 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C(=O)OCC)c2)CC1 1671154726 QGBYDFQZECSBDR-UHFFFAOYSA-N 429.520 -0.054 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)NC)CC1 549263961 QUTRJDXVRMSSIU-CQSZACIVSA-N 427.531 -0.352 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1507631690 RRCOARGJKQCCSA-HNAYVOBHSA-N 431.522 -0.572 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](NS(=O)(=O)N(C)C)C2CCCC2)C1=O 1570242719 RGYXVEWACJPLCX-ZDUSSCGKSA-N 429.499 -0.966 30 10 IBEE COC(OC)C(=O)N1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 1584170764 UVYQKHQDYSNLMV-UHFFFAOYSA-N 438.506 -0.205 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCC(=O)NC2CC2)CC1 1588813312 XDYFWXILTFUABS-MRXNPFEDSA-N 434.566 -0.006 30 10 IBEE C#CCN(c1nnc(C(C)C)n1C[C@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1722359204 QYWJTXWOGWFCHX-WMLDXEAASA-N 430.552 -0.422 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1761362075 AAFVHLCLODHNTC-CABCVRRESA-N 442.542 -0.109 30 10 IBEE CS(=O)(=O)N1CCC(C(=O)N2CCN([C@H]3CCN(CCCC#N)C3)CC2=O)CC1 1857174770 CZAKDBIIMJGXBY-KRWDZBQOSA-N 425.555 -0.293 30 10 IBEE COC[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1)OC 1315800980 XACQJHSTNLZHEA-DLBZAZTESA-N 439.476 -0.375 30 10 IBEE C#C[C@H]1COCCN1C(=O)CCC(=O)N(CCOC)c1c(O)nc(=O)n(CCC)c1N 1528571802 RAWZBCASEKHDSM-AWEZNQCLSA-N 435.481 -0.439 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCc2c(C)nc3[nH]n(C)c(=O)c3c2C)CC1 1636480336 NBYLKZLYZBRRCA-UHFFFAOYSA-N 434.522 -0.577 30 10 IBEE CN1C[C@@H](C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)N(C(=O)OC(C)(C)C)CC1=O 1645270425 RNYBSKURHTWKSK-LXIYXOSZSA-N 426.495 -0.539 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC(C)(C)C1 1705904666 URVRDTHGGHNAJD-AWEZNQCLSA-N 442.542 -0.472 30 10 IBEE C#CCN(c1nnc(-c2ccccn2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1722361477 NOLVPJUMQCCHGQ-AWEZNQCLSA-N 438.535 -0.484 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCCN1CCOCC1 1741945645 VLAFTBWGWMAGME-HOTGVXAUSA-N 441.558 -0.271 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H]([C@H]2CCCO2)C1 1749651134 OETMLLWTUCPSTJ-ZNMIVQPWSA-N 442.542 -0.425 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 1309802796 YULQJACPXDIDQO-UHFFFAOYSA-N 438.531 -0.704 30 10 IBEE N#C[C@]12CN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C[C@H]1CS(=O)(=O)C2 1439796866 PCZJHEABMPLISQ-MAUKXSAKSA-N 439.515 -0.282 30 10 IBEE C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2cn(C[C@H]3CNC(=O)O3)nn2)c1 1518826066 LLQRTQCGLSWKRL-QGZVFWFLSA-N 438.444 -0.127 30 10 IBEE N#Cc1cn(C2CN(C(=O)[C@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)C2)c(=O)nc1O 1558806360 MPGGTXQKLCGMBH-NVXWUHKLSA-N 441.419 -0.453 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)C 1595303641 WZFHIQSGAJCRRA-AWEZNQCLSA-N 430.531 -0.662 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCN2CCN(Cc3ccccc3)CC2)CC1 1666706844 LQANQSTZKOCSMX-UHFFFAOYSA-N 448.593 -0.401 30 10 IBEE C#CCN(C)c1nnc(C(=O)N2CCCC2)n1CCS(=O)(=O)N1CCSCC1 1722341211 ARVLXQKGYXFMRZ-UHFFFAOYSA-N 426.568 -0.038 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cnccn2)CC1 1722692668 UOJLEYYCGOIHKM-UHFFFAOYSA-N 425.497 -0.067 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCOCCCO)CCN1C1CC1 1750389277 XUHWRVVYCFZBRG-DOTOQJQBSA-N 438.554 -0.244 30 10 IBEE CCOCc1nnc(N2CCN(c3ncccc3C#N)CC2)n1CCS(=O)(=O)NC 1767941939 JGRNMEKSKBSBMW-UHFFFAOYSA-N 434.526 -0.043 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cnn(C)c2)CC1 509010243 HZDTZHFCRKNYGO-INIZCTEOSA-N 436.542 -0.143 30 10 IBEE COC(=O)[C@H]1CN(C)C(=O)CN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1134547294 NMZKEPGYPCAKPO-QGZVFWFLSA-N 448.501 -0.199 30 10 IBEE C#Cc1cccc(NC(=O)NC(=O)CN2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1 1473384476 BXJBNHSTWFZBBF-UHFFFAOYSA-N 425.449 -0.722 30 10 IBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1507727248 PAOIPCGHGBTOAD-FQEVSTJZSA-N 447.565 -0.555 30 10 IBEE CS(=O)(=O)NCCCn1c(-c2ccc(C#N)cc2)nnc1N1CCS(=O)(=O)CC1 1519593059 HYTKIJATVJIKKN-UHFFFAOYSA-N 438.535 -0.009 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCN(C)S(=O)(=O)CC)CC1 1539445822 HPMICHVDHXZRJW-MRXNPFEDSA-N 437.570 -0.344 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1690527164 KNSXBDOSZCWUQT-MRXNPFEDSA-N 428.559 -0.045 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@]2(CNC(=O)C2)C1 1705534717 PHFIUXOICABZPC-HNAYVOBHSA-N 436.538 -0.259 30 10 IBEE C#CCSCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740722193 BHONTRFTQSBSAN-JYJNAYRXSA-N 448.549 -0.485 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1740959813 FMEIVOBEGLDIBG-CHWSQXEVSA-N 431.540 -0.894 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(=O)(=O)CC 1760154212 BSPNKTYRXBODOC-HNNXBMFYSA-N 447.583 -0.105 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCN([C@@H]3CCN(S(=O)(=O)C(C)C)C3)CC2=O)CC1=O 1855025831 XILMDZPYCOKNEQ-HZPDHXFCSA-N 426.539 -0.496 30 10 IBEE C#CCO[C@@H]1CCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 1892148552 YWDWXAQBKPZNES-QGZVFWFLSA-N 435.502 -0.312 30 10 IBEE CC(C)(C)OC(=O)N1CC(NC(=O)c2c[nH]nc2B2OC(C)(C)C(C)(C)O2)(C(N)=O)C1 2255603382 DDBJXGUKTIRHNA-UHFFFAOYSA-N 435.290 -0.087 30 10 IBEE C#CCN(CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 744398934 UCLOYFDFTANMCB-BBWFWOEESA-N 432.564 -0.697 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)CC1 1175515092 RILBDKQLHMYRKW-UHFFFAOYSA-N 425.511 -0.901 30 10 IBEE C#CCN(c1nnc(C(C)(C)C)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1539203744 UIMRCMZJMRVZGF-KSSFIOAISA-N 444.579 -0.248 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1539445731 DBNJLTVOAQFIKS-HZPDHXFCSA-N 435.554 -0.592 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1noc(CC)n1 1588138233 ANBLJCKEZDTELO-HNNXBMFYSA-N 447.521 -0.128 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2C(=O)OC)CC1 1656642420 RVZTZNPNRAYPRN-UHFFFAOYSA-N 435.911 -0.100 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC)c2)CC1 1665180054 WJZXFTDGXRBOLJ-UHFFFAOYSA-N 428.536 -0.448 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C)C1=O 1723777919 BTMHXVNVZCWAOC-GLJUWKHASA-N 439.542 -0.172 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1740717143 KTWJAAZSVNFFRH-CVEARBPZSA-N 441.579 -0.112 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(C)=O)C[C@@H]1C 1740951726 MECRWNXZIPEDOJ-STQMWFEESA-N 427.531 -0.753 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1 1740982247 SUUWNOJASRIXOY-ZIAGYGMSSA-N 433.556 -0.489 30 10 IBEE CCOc1cccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1 254846786 WYBPMXVJKVUEOS-MJXUCMMTSA-N 429.437 -0.135 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)NCC#N)c2)CC1 1302924605 PRSJBESUIPJIGL-UHFFFAOYSA-N 439.519 -0.978 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1359304235 RAACVNYNPAFHEZ-INIZCTEOSA-N 445.524 -0.470 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN(C)S(=O)(=O)CC)CC1 1539445821 HPMICHVDHXZRJW-INIZCTEOSA-N 437.570 -0.344 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC(=O)NC 1589069327 JZFTUKPBMUKJGC-CQSZACIVSA-N 444.583 -0.450 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nc(N(C)C)ncc2Br)CC1 1632965582 BSDYYEXLCHWAQE-UHFFFAOYSA-N 431.316 -0.470 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cn2cc(C=O)c(-c3ccc(OC)cc3)n2)CC1 1644284931 DPSKFBRUEJAPTI-UHFFFAOYSA-N 445.501 -0.017 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)CC1 1650846065 IISPSHFXLUBPGP-LJQANCHMSA-N 449.508 -0.034 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1761362655 GEYZVJUZVWPIPT-KBPBESRZSA-N 430.556 -0.046 30 10 IBEE CC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)[C@H](C)C1 477291057 LSRGWFFKLSAODQ-MRXNPFEDSA-N 433.534 -0.056 30 10 IBEE C[C@@]1(C2CCN(CC#CCN3CCC([C@]4(C)NC(=O)NC4=O)CC3)CC2)NC(=O)NC1=O 516669908 CYCJVXKFAUZMIS-VXKWHMMOSA-N 444.536 -0.390 30 10 IBEE COCCCNC(=O)[C@@H](C)N1CCN(C(=O)C(=O)NCc2ccc(C#N)cc2F)CC1 586859962 NUSRZURFINXAMZ-OAHLLOKOSA-N 433.484 -0.001 30 10 IBEE C#CCNS(=O)(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)CC1 1163989977 JAKDSQNTAQQTQM-UHFFFAOYSA-N 435.549 -0.917 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1539216781 XCQLYWBOMGGQBD-MRXNPFEDSA-N 447.521 -0.836 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)OCCOC)nnc1N1CCc2nn(C)c(=O)cc2C1 1540862726 HZDAFOYXGXMDNV-AWEZNQCLSA-N 431.497 -0.039 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCCNS(C)(=O)=O)CC1 1705634685 GDTRKHYBBIKDKI-IBGZPJMESA-N 440.570 -0.375 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN(C)CCCOC)CC1 1705639766 WBOBBWYZPXQXAX-GOSISDBHSA-N 438.598 -0.096 30 10 IBEE C=C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CCS(=O)(=O)CC2)CC1 1749286679 PFNHJCUOGGTZEA-CQSZACIVSA-N 447.583 -0.016 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CC(O)(CNC(=O)OC(C)(C)C)C2)n1 2255838183 BOXXVWGQEZOCNN-UHFFFAOYSA-N 437.306 -0.174 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C[C@@H]2CCOC2)CC1 508964309 UJDCLBLLIMHYRW-DLBZAZTESA-N 440.570 -0.045 30 10 IBEE CN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1=O 1554360235 UDNHBUVHAZCQEC-VLGSPTGOSA-N 442.480 -0.681 30 10 IBEE C=CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O)C1CC1 1595058870 WHHBSFCXCKOXLT-CQSZACIVSA-N 433.556 -0.190 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N(C)OC)c2)CC1 1632960926 RCYJSUINWKGFNA-UHFFFAOYSA-N 430.508 -0.906 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN([C@@H](C)C(=O)NC2CC2)CC1 1690659680 ZRLHEXNQAOVOHA-HNNXBMFYSA-N 446.556 -0.492 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCC[C@H](N3CCN(S(=O)(=O)C(C)C)CC3)C2=O)CC1=O 1854821913 VIKMIMPPFZGDIE-IRXDYDNUSA-N 440.566 -0.106 30 10 IBEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865720970 YUWKVQYKMBXKEY-HNNXBMFYSA-N 442.472 -0.158 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3ccccc3S(=O)(=O)NC)CC2)C1=O 590118448 LKRNZNWFAWWPCI-UHFFFAOYSA-N 449.489 -0.780 30 10 IBEE N#CCNC(=O)CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br 804820063 ZDUBOMJLJVZGDC-UHFFFAOYSA-N 445.295 -0.160 30 10 IBEE C#CCN(CC#C)c1nnc(-c2noc3c2COCC3)n1C[C@@]1(O)CCS(=O)(=O)C1 1286406938 AGPVCWHHTUQOAL-IBGZPJMESA-N 431.474 -0.372 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCc1ccco1 1358948600 GGRGUCUMLWDILF-OAHLLOKOSA-N 436.494 -0.410 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2cnccn2)CC1 1359332427 XKBOSVFLASRCOT-HNNXBMFYSA-N 446.537 -0.053 30 10 IBEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1C[C@@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1588070365 ZKROEQVTDXNYPY-PXNSSMCTSA-N 448.549 -0.082 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCC(OCC(N)=O)CC1 1740991998 KPGZNWUUPACKNZ-CQSZACIVSA-N 427.527 -0.147 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(N)c4C[C@@H]3C[C@@H]12 141748104 UNWRIWATQPEZLL-JIENXNACSA-N 429.429 -0.297 30 10 IBEE C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H]2CCCN(CCO)C2=O)cc1 442302529 VUFJPRBOXAAUOH-MRXNPFEDSA-N 438.506 -0.469 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2)c(=O)n1CCN1CCOCC1 514835126 AUJTZUPGXQOUCK-UHFFFAOYSA-N 442.541 -0.492 30 10 IBEE C#CCN(CC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)[C@H]1CCS(=O)(=O)C1 731212518 CVLIZLVKBVBAMX-IBGZPJMESA-N 433.530 -0.103 30 10 IBEE O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O 1086463259 DNDNWOWHUWNBCK-XRHNADPBSA-N 448.475 -0.624 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](NC(=O)CC)C1 1301477916 FRKWUFFDTPYMDU-ZIAGYGMSSA-N 441.558 -0.315 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCOC1 1507711576 XMWJYAFOFAOGPO-HZPDHXFCSA-N 427.527 -0.267 30 10 IBEE C#CCCCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705508450 OBXBLWSTRGTLLZ-HNNXBMFYSA-N 436.476 -0.124 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCNC(=O)c1cc[nH]n1 1705588937 LQZCMAUGVXIIBV-AWEZNQCLSA-N 432.510 -0.496 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC(=O)NCC1CC1)[C@@H]1CCS(=O)(=O)C1 1740620675 GSEGLWIQAOJSKX-MRXNPFEDSA-N 431.522 -0.169 30 10 IBEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC)[C@H]1CCS(=O)(=O)C1 1740627292 PCRVTVCXQYQNPS-LSDHHAIUSA-N 445.567 -0.352 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC2(CC1)CNC(=O)C2 1740990540 BXQXPXULAJFNSP-CQSZACIVSA-N 436.538 -0.064 30 10 IBEE C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21 14984389 JBIWCJUYHHGXTC-OSFRBDMWSA-N 444.440 -0.348 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 755252673 BICZVVFNHUGRHB-QGZVFWFLSA-N 449.552 -0.214 30 10 IBEE C=CCO[C@H]1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1301534461 BFKUHUMQRVXPCH-KXBFYZLASA-N 439.538 -0.155 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCc1ccco1 1358948599 GGRGUCUMLWDILF-HNNXBMFYSA-N 436.494 -0.410 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](C)[C@@H](O)C1 1508130771 IUHMZKOFBAPLQT-RDBSUJKOSA-N 435.572 -0.304 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)OC)[C@@H](C)C1 1595476803 NMVAFNKHLVDVIS-QWHCGFSZSA-N 443.530 -0.533 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2c(I)n[nH]c2C)CC1 1632965552 AMOWUCKINSQSTH-UHFFFAOYSA-N 437.263 -0.452 30 10 IBEE N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCC(NS(N)(=O)=O)CC2)CC1 1647983693 PMUWVEBJFPLMLP-OAHLLOKOSA-N 426.568 -0.286 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)[C@H](CC(=O)OCC)C(F)(F)F)CC1 1671154493 MUCJGBUZOSLHJS-LLVKDONJSA-N 435.446 -0.715 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2ccoc2)c(=O)n1CCN1CCOCC1 727415415 OHZJFJKUXINQSZ-UHFFFAOYSA-N 446.529 -0.509 30 10 IBEE C#CCN(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cn1)[C@@H]1CCS(=O)(=O)C1 1321408351 LCMUNFCKUMVIIK-CQSZACIVSA-N 442.519 -0.243 30 10 IBEE C#CCN1CCC(NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)CC1 1455947320 RKQXLCFSCIVPLI-GOSISDBHSA-N 441.575 -0.018 30 10 IBEE Cc1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1511882968 IENKYVVGBPQFTG-OTZFSBHDSA-N 429.481 -0.059 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1cn(C2COC2)nn1 1539324190 QEJDIJLAIMJKNZ-OAHLLOKOSA-N 429.506 -0.146 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCCOC)[C@H]1CCS(=O)(=O)C1 1740617460 RKPNYWJEDPZEJR-KBPBESRZSA-N 433.556 -0.449 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)NC[C@H]2C1 1740951107 CIQSOQKZSFHVKV-ZDUSSCGKSA-N 425.453 -0.559 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCn2ccnn2)CC1 1749010821 XLRROXVECQLUMW-MRXNPFEDSA-N 425.497 -0.123 30 10 IBEE N#Cc1ccc(S(=O)(=O)CCN2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1 478437175 HFCFNZUTQMNSHI-UHFFFAOYSA-N 428.536 -0.473 30 10 IBEE N#C[C@H]1CN(C(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CCN1C1CC1 732706101 FIVFUDFVGOMWNR-KRWDZBQOSA-N 447.517 -0.155 30 10 IBEE C=CCCOCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1286710572 AMVVNHISUHHGBA-HNNXBMFYSA-N 447.583 -0.146 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1300479436 OPRSGIRZSJYKRR-CQSZACIVSA-N 445.567 -0.522 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@]2(CNC(=O)C2)C1 1300734491 VPNXJVZEIAFEPB-DYVFJYSZSA-N 426.568 -0.029 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@@](C)=O)CC1 1507651745 BJXLINNOFDINIW-WQIZZMQYSA-N 439.563 -0.405 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCn1ccnn1)[C@@H]1CCS(=O)(=O)C1 1588070100 WMFQRVGPYGJPLF-MRXNPFEDSA-N 446.537 -0.291 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 1656637899 NTUDDZIABNJTCB-UHFFFAOYSA-N 426.520 -0.265 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1705638921 BEXXQHORGGINSB-HZPDHXFCSA-N 441.579 -0.630 30 10 IBEE COCCN(C)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1 1712418942 DMAMKIUEVQGFRS-HOTGVXAUSA-N 426.543 -0.123 30 10 IBEE C#CCN(c1nnc(-c2ccccn2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1722361479 NOLVPJUMQCCHGQ-CQSZACIVSA-N 438.535 -0.484 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1C[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1748818000 ULNXWSQIGIRGRZ-OAGGEKHMSA-N 442.563 -0.157 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC[S@](=O)CC)[C@H]1CCS(=O)(=O)C1 1760191528 IZSJDADBHYMFEW-OHZJNBGDSA-N 441.579 -0.204 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@H](CO)NC(=O)OC(C)(C)C 2247858505 NPAAEUNYGZJCJP-LLVKDONJSA-N 425.295 -0.270 30 10 IBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@]1(CO)COCC2(CCC2)N1C 1147824388 YSISULZMTGYRPF-FOIQADDNSA-N 436.534 -0.043 30 10 IBEE CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Br)C(=O)N[C@H](C#N)CO 1468042316 UVDBUEGDPWABCZ-ZWNOBZJWSA-N 432.296 -0.017 30 10 IBEE N#C[C@@H](c1cccs1)N1CCN(C(=O)CNC2(C(N)=O)CCS(=O)(=O)CC2)CC1 1473733323 FJQRPHWYCYKRSH-AWEZNQCLSA-N 439.563 -0.521 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OCC)ccc2C)CC1 1561868271 BEQAHSBHNKIZNN-UHFFFAOYSA-N 429.520 -0.054 30 10 IBEE C#CCN1CCC[C@H](NC(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)C1 1685177107 LFNNMOBUYCYNOL-KURKYZTESA-N 427.571 -0.235 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](CNC(C)=O)C1 1740709838 RTZAFZIWRDTGIH-HIFRSBDPSA-N 444.583 -0.404 30 10 IBEE CCN(C)C(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N 1745885769 AAAMLHGXMURVSP-ZIAGYGMSSA-N 427.531 -0.172 30 10 IBEE C=CCN(CCOC)c1nnc(C(=O)N2CCCC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1749589545 BDSQDGQGOXMJHO-SFHVURJKSA-N 427.527 -0.298 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CCC1 1760175814 SBDANTMPBGXHAY-AWEZNQCLSA-N 445.567 -0.352 30 10 IBEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN(CCO)CCO)cc1=O 1870385485 ZPPNJHQPTOCRBC-UHFFFAOYSA-N 437.518 -0.105 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)c1=O 57934470 HWZLVIOKDSRMMU-HNNXBMFYSA-N 440.522 -0.785 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCC(=O)N2)CC1 1286492464 GCPNDXTXZBZFFR-JKSUJKDBSA-N 448.549 -0.575 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1301586300 RFLIGVPRQDTHSH-OLZOCXBDSA-N 431.540 -0.547 30 10 IBEE CC(C)NC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1 1360292001 HUGDSROLCMCJMA-OAHLLOKOSA-N 439.542 -0.124 30 10 IBEE CNS(=O)(=O)c1ccc(CCNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cc1 1471192728 QLPYOBMJTQIMKK-UHFFFAOYSA-N 436.515 -0.008 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@](C)(O)CC)[C@H]1CCS(=O)(=O)C1 1588029657 KCAAQUIPYZEOFL-GRDNDAEWSA-N 447.583 -0.324 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@@H]1COCCO1 1588385823 KPPRUWVYPKBJCZ-CVEARBPZSA-N 427.527 -0.124 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOCC)[C@H]1CCS(=O)(=O)C1 1748817023 CLNRAYDJAYCWGM-GJZGRUSLSA-N 430.552 -0.157 30 10 IBEE COCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1749674850 XTXBRCHDEXQAOJ-LSDHHAIUSA-N 428.515 -0.234 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CC[C@@]2(CCC(=O)N2)C1 1760548967 UASWNFQFDVREEE-IBGZPJMESA-N 436.538 -0.026 30 10 IBEE CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2248408198 PXORBNHVKNLTQX-SECBINFHSA-N 441.319 -0.034 30 10 IBEE COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@@H]2SC1 38807149 WYUSVOMTXWRGEK-UFFNRNSISA-N 427.464 -0.539 30 10 IBEE C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(C)(=O)=O)sc2cc(S(N)(=O)=O)ccc21 44360706 WLHYTUGLYVRSPG-WMQDPJMESA-N 442.544 -0.165 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)CC1 514721194 RQMKFSSQTIXTKB-UHFFFAOYSA-N 439.490 -0.132 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1588054190 LHMPRABQWHLPPZ-LSDHHAIUSA-N 445.567 -0.652 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccon1 1595551014 KNKKWQFEGHUUGN-CQSZACIVSA-N 439.498 -0.462 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1705638919 BEXXQHORGGINSB-CVEARBPZSA-N 441.579 -0.630 30 10 IBEE C#CCN(CC(=O)N1CCN(c2ncnc3c2cnn3C)CC1)[C@H]1CCS(=O)(=O)C1 111191337 IWAKDAVDYKVLGQ-HNNXBMFYSA-N 431.522 -0.866 30 10 IBEE Cn1cc(C=c2sc(=C(C#N)C(=O)C3CCC3)n(CCN3CCOCC3)c2=O)cn1 748064055 INOGSJRISJZWKZ-UHFFFAOYSA-N 427.530 -0.152 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(Br)c(=O)n(C)c2)CC1 1215923859 UMXGKYNVJPRZSY-UHFFFAOYSA-N 432.300 -0.235 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCc2nn(C)c(=O)cc2C1 1286779547 VTBMNYJJABPDKZ-UHFFFAOYSA-N 426.481 -0.527 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](C)(C(=O)NC)C1 1540862467 BVIKQVSZFIUYDL-SJKOYZFVSA-N 427.531 -0.847 30 10 IBEE COc1cc(C)nc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C)c2=O)c1 540696958 YKAMJQZVUACQFD-UHFFFAOYSA-N 443.529 -0.890 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(=O)NCC1CC1)[C@@H]1CCS(=O)(=O)C1 1358955929 WYNSEBKIOSVATD-OAHLLOKOSA-N 436.538 -0.431 30 10 IBEE C#CCN1CCN(c2nnc(COCC)n2CCS(=O)(=O)N2CCSCC2)CC1 1359039665 QQUOYDGTTAUOSA-UHFFFAOYSA-N 442.611 -0.052 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2CCC[C@H](C1)C2O 1740951683 LGFRPPKXKOKSJH-ZNUWXHPXSA-N 426.543 -0.212 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CC[C@@]2(CNC(=O)C2)C1 1749721766 SWGVBZUPTLFFQA-LJQANCHMSA-N 436.538 -0.169 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1772566661 RJJMNYNPEKJHAD-AWEZNQCLSA-N 439.542 -0.608 30 10 IBEE CSCC[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCN(CCO)CC1 1869929465 HSHLDXIUUFAHAX-HNNXBMFYSA-N 426.564 -0.017 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cc(OC)cc(C)n2)c(=O)n1CC(=O)N(C)C 611466213 IMTXOMJRIUGHSG-UHFFFAOYSA-N 443.529 -0.261 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCNS(C)(=O)=O)CC1 1588733460 TVSJCJFHZWZMLR-UHFFFAOYSA-N 432.510 -0.770 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CC1)[C@H]1CCS(=O)(=O)C1 1705560038 HSCMVFWJCHLEDM-STQMWFEESA-N 431.540 -0.960 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCCOC2)nnc1N1CCO[C@H](C(=O)NC)C1 1722726682 AOUMKLGQEXFCNX-CABCVRRESA-N 427.527 -0.276 30 10 IBEE C#CCN(C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCS(=O)(=O)NC 1740607194 HXDXYLBTRXWVFT-UHFFFAOYSA-N 425.540 -0.143 30 10 IBEE CC(C)(C)OC(=O)N1CC(NC(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)(C(N)=O)C1 2267546961 DNHPYOOEWWKYJE-UHFFFAOYSA-N 447.301 -0.020 30 10 IBEE Cc1nn(C)c(N2CCN(C(=O)[C@](C)(O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c1C#N 476960494 DDVGGRORAYBDPM-HXUWFJFHSA-N 443.508 -0.136 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)[C@@H]1CCS(=O)(=O)C1 757904529 NTGGGOCWMZQQAQ-CQSZACIVSA-N 442.515 -0.225 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)C 1359010123 HENFTFUCROPGKF-OAHLLOKOSA-N 426.543 -0.015 30 10 IBEE C#CCN(c1nnc([C@@H](C)OCCOC)n1C[C@H]1CCC(=O)N1)[C@H]1CCS(=O)(=O)C1 1588035940 ZSOZXWWCXIVOQE-OAGGEKHMSA-N 439.538 -0.093 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@]2(O)CCO[C@H]2C)CC1 1740706615 YCVRHSQHAQLOTN-WDUKFBBWSA-N 430.509 -0.265 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC(C)C)CC1 1748731495 FDELJPQQTSBXGN-INIZCTEOSA-N 439.586 -0.052 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1749683468 UMHDICSHVBOVGF-UXLLHSPISA-N 433.513 -0.140 30 10 IBEE C=C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCS(=O)(=O)NC)CC1 1760389145 DFFLVKROMXEONC-CQSZACIVSA-N 448.571 -0.683 30 10 IBEE CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCN([C@@H]2CCN(CCCC#N)C2)CC1=O 1857143350 BEGYUKPPYRKBQH-IAGOWNOFSA-N 425.555 -0.151 30 10 IBEE N#CCC(=O)N1CCN(C(=O)[C@H]2CCC[C@H](C(=O)N3CCN(C(=O)CC#N)CC3)C2)CC1 588809915 JYRWUKZSPZFJSL-ROUUACIJSA-N 442.520 -0.038 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NCCS(=O)(=O)N2CCOCC2)s1 1142692643 FBTJHXIIHSDBMM-UHFFFAOYSA-N 437.565 -0.467 30 10 IBEE C=C(C)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1690275145 VZHGESCLEGYQNE-GFCCVEGCSA-N 425.515 -0.015 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCCNC(C)=O)[C@H]1CCS(=O)(=O)C1 1705559018 OMELLGBQLRDPPI-INIZCTEOSA-N 436.538 -0.333 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)NCCCOC)n(C[C@H]3CCCO3)c2=O)cn1 732561095 GZWRINUBZPHDTF-MRXNPFEDSA-N 445.545 -0.039 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1286787777 JJZRGBSUDBZKMG-HNNXBMFYSA-N 433.513 -0.743 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1588053336 CQZFMKKNAXMIOE-GJZGRUSLSA-N 445.567 -0.700 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC(NS(=O)(=O)NC)CC2)s1 1639909680 KILVEZCKLYSIJU-UHFFFAOYSA-N 436.581 -0.200 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCN2Cc3ccccc3OCC2=O)CC1 1685234943 VDWKWXFORXQPBO-UHFFFAOYSA-N 435.506 -0.798 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)C(=O)NCC)CC1 1722432157 UNUKQRAGJIULTA-HNNXBMFYSA-N 439.586 -0.194 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1748930000 VNIFYINSPJQYFR-GJZGRUSLSA-N 429.568 -0.079 30 10 IBEE CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1 38200543 MFIJTTBRRAVRGS-QDOVLLSLSA-N 429.437 -0.135 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3F)C2)CC1 1175514793 IVVPKTXXLXYRIY-CYBMUJFWSA-N 426.445 -0.071 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(CC(=O)OCC)c2)CC1 1194096614 LBANWMXOCSRPJW-UHFFFAOYSA-N 429.520 -0.434 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2cc(Br)ccc2-n2cnnn2)CC1 1635993007 FMHGXYBBKAFLOA-UHFFFAOYSA-N 432.282 -0.068 30 10 IBEE CCO[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCNS(=O)(=O)CC)CCOC1 1746732928 CKJSUZFBFYIKFC-YOEHRIQHSA-N 428.515 -0.402 30 10 IBEE C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(\N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12 100496676 GLFJCEVWKWQSJP-IGVRTFPHSA-N 442.424 -0.595 30 10 IBEE COc1ccc(CNC(=O)C(=O)Nc2ccn(CC(=O)N3CCOCC3)n2)cc1C#N 747499178 XCJPADMGZWDFFR-UHFFFAOYSA-N 426.433 -0.123 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)NC[C@H](C)O)cc2)CC1 1464847566 PCGKQSUCJXGJQU-INIZCTEOSA-N 436.534 -0.757 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)C[C@@H]1CCN(C(C)=O)C1 1705896862 AOBRHSSGCNZOGE-HIFRSBDPSA-N 441.558 -0.505 30 10 IBEE C[C@@]1(C2CCN(CC#CCN3CCC([C@@]4(C)NC(=O)NC4=O)CC3)CC2)NC(=O)NC1=O 516669907 CYCJVXKFAUZMIS-SZPZYZBQSA-N 444.536 -0.390 30 10 IBEE Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3ccccc3C#N)c2=O)cn1 917799993 ULUZXOMQCVXASK-UHFFFAOYSA-N 446.492 -0.134 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc[nH]2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1286785738 RKCRBSQKUXLOOU-UHFFFAOYSA-N 442.524 -0.444 30 10 IBEE C=C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCNS(C)(=O)=O)CC1 1359165594 SCRUOZPJYIVLHW-CQSZACIVSA-N 448.571 -0.683 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CCC1)[C@@H]1CCS(=O)(=O)C1 1507623652 VDADEVQGAYCVLN-UONOGXRCSA-N 445.567 -0.570 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCS(=O)(=O)CC=C)CC1 1507738634 SWXSNYVABZEIDX-INIZCTEOSA-N 448.549 -0.204 30 10 IBEE COC(=O)[C@H](CC1OCCO1)NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21 1558046600 KQLIDBIAUXVBOW-AAEUAGOBSA-N 425.463 -0.076 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)N2CCCC2)CC1 1595536867 HSECCAFPKZXPJN-HNNXBMFYSA-N 430.513 -0.131 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@]2(CNC(=O)C2)C1 1705534716 PHFIUXOICABZPC-DNVCBOLYSA-N 436.538 -0.259 30 10 IBEE C=C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCS(C)(=O)=O)CC1 1705768846 BLNQHNHSVZMDFW-CQSZACIVSA-N 433.556 -0.188 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1741802239 GXNUYPJIJFMETF-HIFRSBDPSA-N 439.542 -0.124 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1749677923 PAYXFOXAACZJMQ-MRXNPFEDSA-N 427.513 -0.002 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 1760523360 VNXKDZHNKPFCPM-HXUWFJFHSA-N 441.496 -0.205 30 10 IBEE C#CC[C@@H](NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1)C(=O)OC 1556971480 ZKRHKMHMPCBSGY-HUUCEWRRSA-N 430.504 -0.551 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(Cl)c(OCC(N)=O)c(OC)c2)CC1 1643372539 PTJQUOJDTNAWFA-UHFFFAOYSA-N 444.897 -0.562 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCNS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1705565297 GOELJHVDLFEFPM-AWEZNQCLSA-N 440.551 -0.161 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@H]1CC[C@]2(CCOC2)O1 1723955283 HGYJDVNOXXZFKV-OIPACUDHSA-N 440.526 -0.045 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NC(C)C 1740657576 SXWFCWAGYBDTAU-MRXNPFEDSA-N 436.538 -0.402 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H]2CCNC(=O)[C@H]2C1 1740951807 OFPCXAWAZJDFEH-MCIONIFRSA-N 439.542 -0.847 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1)[C@@H]1CCS(=O)(=O)C1 810647498 JWLKYBCHVNKWAF-OAHLLOKOSA-N 427.504 -0.428 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CCO[C@@H](CNC(C)=O)C1 1286785630 HMUGLDJLTBESGA-AWEZNQCLSA-N 445.480 -0.351 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(CN3CCC(C(N)=O)CC3)cc2)C1=O 1528621770 QCBUKCORRQZYJJ-UHFFFAOYSA-N 441.488 -0.023 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)CC2CC2)CCO1 1555993076 HTQKZXNPWXGXOJ-HUUCEWRRSA-N 443.551 -0.266 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)CC[C@@H]2C1 1595477717 YAJFNPUFWIYRHP-CHWSQXEVSA-N 425.515 -0.999 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCN(c3ccccn3)CC2)CC1 1632966663 UKIROKQBTHVXII-UHFFFAOYSA-N 448.549 -0.878 30 10 IBEE O=C([C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N(O)CCCN1C(=O)c2ccccc2C1=O 1641854592 HRNNMXJFINJJCD-UONOGXRCSA-N 449.485 -0.074 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1 1663864222 QIXADRDOGVCLNT-UHFFFAOYSA-N 426.520 -0.631 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(S(=O)(=O)NC(C)(C)C)CC2)CC1 1684989521 YFRVZULKFYRGOW-UHFFFAOYSA-N 435.572 -0.968 30 10 IBEE C#CCN(c1nnc([C@H](C)CC)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1689979817 HYDBHHJCJHYVQX-VKJFTORMSA-N 444.579 -0.032 30 10 IBEE COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)NO)c(Cl)nn2C)n1 1848435315 STOXEUSVKUAEKB-UHFFFAOYSA-N 435.806 -0.490 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)/C(=C/c2cccc(OC)c2)n2nnnc2C)CC1 1471451301 RCDIKQLMKXMNTH-JXAWBTAJSA-N 445.505 -0.400 30 10 IBEE C#CC1(O)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 1659571287 QEBVUESKWTVEFL-UHFFFAOYSA-N 436.490 -0.112 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCC[C@H](N3CCN(S(=O)(=O)C4CC4)CC3)C2=O)CC1=O 1853878184 ONHANEVXOHGLTF-RDJZCZTQSA-N 438.550 -0.352 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](CN2CCOCC2)C1 508823151 BUYJUBYLOLMMDZ-SJORKVTESA-N 440.570 -0.045 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1300479844 SSIHVZJHYAOGPK-CQSZACIVSA-N 445.567 -0.522 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(=O)NC)C1 1359056894 NMLMYSFULKCSNW-KGLIPLIRSA-N 427.552 -0.502 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1508080013 HGUOEOAALMAVKU-UHFFFAOYSA-N 425.497 -0.562 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CC1(O)CCOCC1)[C@@H]1CCS(=O)(=O)C1 1588049503 HIYGYMIXYBOSKD-OAHLLOKOSA-N 432.506 -0.097 30 10 IBEE CC(C)(CC#N)CS(=O)(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1621669654 DLZPMVAAEUERJN-CYBMUJFWSA-N 427.570 -0.609 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)NCC1CC1)[C@@H]1CCS(=O)(=O)C1 1705568180 IXKDDLSLIRZEBU-MRXNPFEDSA-N 448.549 -0.447 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1705900931 USIJYYXUVNFSHT-KRWDZBQOSA-N 441.540 -0.276 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1741803681 RJQFMIXHQVENIA-ZIAGYGMSSA-N 433.556 -0.020 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC(C)(C)O)[C@@H]1CCS(=O)(=O)C1 1748806163 ZYJGUDTUSKZXAQ-QWHCGFSZSA-N 433.556 -0.714 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1760205489 CAYUTRAFNLVHRF-INIZCTEOSA-N 436.538 -0.448 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(CNC(C)=O)CC1 1359292648 UVWUONLNPGCUPL-ZDUSSCGKSA-N 441.558 -0.457 30 10 IBEE CC(C)O[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCS(=O)(=O)N(C)C)CCOC1 1360348560 YIJDKXKSSNNCMD-MAUKXSAKSA-N 442.542 -0.061 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1507690656 UUSFBMUEDMWABO-MRXNPFEDSA-N 436.542 -0.168 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1 1540897624 OCYMOLQDFJIHPO-DOMZBBRYSA-N 434.519 -0.069 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2=NN(Cc3ccc(F)cc3)C(=O)CC2)CC1 1558072875 HBXUWNGDOORXPM-UHFFFAOYSA-N 435.481 -0.084 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN(C(=O)C2CCC2)C2CC2)CC1 1564029696 ZFQDHEIXWVRQMH-UHFFFAOYSA-N 425.555 -0.038 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccccc2CS(C)(=O)=O)CC1 1564351923 PHBKBFJKMGFKHE-UHFFFAOYSA-N 428.536 -0.474 30 10 IBEE C[C@@H]1CCCN(C(=O)C2CCN(C(=O)Cn3c(=O)c(C#N)cn(CCO)c3=O)CC2)C1 1614708395 KVZWCNHGRIWEQG-OAHLLOKOSA-N 431.493 -0.629 30 10 IBEE CCO[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCNS(C)(=O)=O)CCOC1 1696095622 RGYDDAQHOJANIQ-YOEHRIQHSA-N 428.515 -0.402 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNC(=O)c1cc[nH]n1 1748965668 UUMWKJSMSYDDQI-AWEZNQCLSA-N 435.510 -0.581 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1749670473 UKEUREKBBPKMET-CABCVRRESA-N 426.543 -0.150 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CC[C@]3(CC(C(=O)NCCN4CCOCC4)=NO3)C2)cc1 96074524 WOFBOBRQYATAHT-FQEVSTJZSA-N 447.517 -0.084 30 10 IBEE C#CCN(C(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CCS(=O)(=O)C1 774190151 YUCQEYBASJRUFB-HNNXBMFYSA-N 442.538 -0.102 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CC2(O)CCN(C(=O)OC(C)(C)C)CC2)CC1 1175514775 IJEUKRKCVJJMPT-UHFFFAOYSA-N 444.554 -0.250 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2cn(CCNC(=O)OC(C)(C)C)nn2)CC1 1615209730 UFVIAEAUUBSLSX-UHFFFAOYSA-N 433.513 -0.300 30 10 IBEE CN(C)S(=O)(=O)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCNC(=O)CC1 1617714405 HCOMPSPEGBMXOK-UHFFFAOYSA-N 447.521 -0.054 30 10 IBEE N#Cc1ccc(CN2CC[C@H](NC(=O)NC[C@]34COCCN3C(=O)COC4)C2=O)cc1 1634919120 UAJAWXPOZYDLCY-LAUBAEHRSA-N 427.461 -0.414 30 10 IBEE COC(=O)[C@@H]1CN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)C[C@H]1C(=O)OC 1640536564 BKZPDWNWMXAMOI-ZIAGYGMSSA-N 437.474 -0.074 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCC(=O)NCCC)[C@@H]1CCS(=O)(=O)C1 1689988063 ILOXDGKHJNSOAG-CABCVRRESA-N 436.538 -0.228 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCn1ccnc1C 1705583307 UYVOLRQEYWZNKM-KRWDZBQOSA-N 431.522 -0.111 30 10 IBEE CCOCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccoc2)c1=O 727418256 PLQIMBWJIDTXOA-UHFFFAOYSA-N 446.529 -0.509 30 10 IBEE C#CCNC(=O)CN1CCN(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)CC1 728571045 UTHLZTHUVQRXEZ-UHFFFAOYSA-N 425.533 -0.226 30 10 IBEE N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCN4CCOC[C@]4(CO)C3)C2=O)cc1 1156867220 RUBOKKBYIBXPPM-LAUBAEHRSA-N 427.461 -0.331 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1286431936 UBJVNSIPAJTXHT-KRWDZBQOSA-N 448.549 -0.400 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@@](=O)CC 1300579390 URWNAZFQBFUIDE-HJWYETAXSA-N 441.579 -0.158 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cc(C)nn1C 1358979203 GHNKIIVPYZTMOP-QGZVFWFLSA-N 431.522 -0.226 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)NCC(=O)NCC(=O)NCc2ccccc2)c1 1595175533 RJPOHZVKKPNLET-UHFFFAOYSA-N 442.497 -0.240 30 10 IBEE Cn1c(=O)c2cc(S(=O)(=O)N3CC(Oc4cccnc4C#N)C3)ccc2n(C)c1=O 1891705913 QBBIARGFYBXTEO-UHFFFAOYSA-N 427.442 -0.044 30 10 IBEE CNS(=O)(=O)c1ccccc1N1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1 410122849 NRIYTGUEFCQQGI-CQSZACIVSA-N 429.524 -0.814 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1286272359 BQVZQIAPWVYTCG-QWHCGFSZSA-N 433.556 -0.714 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccn(CC(=O)OC(C)(C)C)c2=O)CC1 1455114641 GVLRUASPHKYRIB-UHFFFAOYSA-N 438.506 -0.585 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)C 1507653796 RHIFOAKKBTXLLN-MRXNPFEDSA-N 436.538 -0.402 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(CNC(C)=O)ccc2OC)CC1 1663863615 HWTNMXJAZFFIMB-UHFFFAOYSA-N 444.535 -0.895 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCCS1(=O)=O 1760464618 LLEFOWXKZWVLDQ-AWEZNQCLSA-N 448.571 -0.731 30 10 IBEE C=CCn1c([C@@H]2COc3ccccc3O2)nnc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@H]1O 795469062 MBKORSCEQNGTBS-BYCMXARLSA-N 441.487 -0.092 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCNC(=O)CC1 1286825414 QRDGPQCMDGEKRJ-HOCLYGCPSA-N 427.527 -0.071 30 10 IBEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1301258354 QLVRHJARGWUPTJ-LSDHHAIUSA-N 442.542 -0.485 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2ccccc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1508135283 HGDJNFVRORAAKA-INIZCTEOSA-N 444.517 -0.307 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCNS(C)(=O)=O)CC1 1539429723 BZBWMSXEGNBCBV-SFHVURJKSA-N 426.543 -0.765 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CCNS(=O)(=O)CC)CC1 1539480527 BBFDKBJPDVGKKE-MRXNPFEDSA-N 438.554 -0.313 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCS(=O)(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1588053337 CQZFMKKNAXMIOE-HUUCEWRRSA-N 445.567 -0.700 30 10 IBEE CNS(=O)(=O)CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1675075159 QVXUZNPVVAYUCM-UHFFFAOYSA-N 429.524 -0.487 30 10 IBEE COCCN(CCC#N)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1749829875 AAADTNMHTYLHRA-OAHLLOKOSA-N 440.526 -0.595 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CC2(O)CCS(=O)(=O)CC2)CC1 1760251724 GWWCNYYTRJXAGE-UHFFFAOYSA-N 438.554 -0.889 30 10 IBEE CNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@](C)(C#N)C1 1769330593 BDTHRQCFHWQXNC-KBXCAEBGSA-N 439.542 -0.123 30 10 IBEE N#Cc1cnn(-c2ccc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2)c1N 608925665 VTLOSWDLSCHGQP-UHFFFAOYSA-N 445.505 -0.339 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 728533071 UOXLVDNOBUJKHI-UHFFFAOYSA-N 432.546 -0.019 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](CNC(C)=O)C1 1286787570 HEWIGOFOCFEWKU-HZPDHXFCSA-N 438.554 -0.165 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCCS1(=O)=O 1300509879 YFWAULHQRYBGTE-CABCVRRESA-N 427.552 -0.072 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)C3CCS(=O)(=O)CC3)CC2)cc1 1318286593 LZJOEPGPZRIJIC-UHFFFAOYSA-N 447.560 -0.228 30 10 IBEE COc1cc(C#N)ccc1C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1464316005 BZKDDCAXUMXXSC-AWEZNQCLSA-N 427.504 -0.158 30 10 IBEE C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NC2CCN(S(C)(=O)=O)CC2)C1=O 1472985055 XJCITUHTYGVHHH-IBGZPJMESA-N 433.490 -0.135 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N[C@@H](C)CC)cc2)CC1 1643372327 GXKTZTJLOSNYKK-HNNXBMFYSA-N 442.563 -0.011 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(CC#C)[C@H]1CCS(=O)(=O)C1 1705524951 VQQJPAQPFXQWMR-CABCVRRESA-N 427.552 -0.072 30 10 IBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2CCN2CCCS2(=O)=O)CC1 1722440913 LXAAKDPDVFVDAS-UHFFFAOYSA-N 446.581 -0.070 30 10 IBEE CCCNC(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1745791821 MDUBKMKXTRAYCM-MRXNPFEDSA-N 436.476 -0.510 30 10 IBEE O=Cc1ccc(C(=O)NCCOCCOCCOCC(=O)ON2C(=O)CCC2=O)cc1 2049382265 UFVLXXPEHWNBJV-UHFFFAOYSA-N 436.417 -0.114 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC[C@@H]1NC(=O)NC1=O 1286432181 ZYJPUEPNCSZEIE-CABCVRRESA-N 432.506 -0.369 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCOC)CC1 1286486020 FQDZWXXIBUVCLS-CQSZACIVSA-N 426.543 -0.109 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)NCC)CC1 1301585276 KKOHCYJGYGMBSR-CQSZACIVSA-N 439.542 -0.319 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@@H](C#N)C2)n1CCCNS(C)(=O)=O 1302311227 JVGCATDCUISURI-KKUMJFAQSA-N 428.515 -0.330 30 10 IBEE C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1359272244 NTTWZPNVRAEMFF-APWZRJJASA-N 440.570 -0.144 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(NC(=O)COC)CC1 1359291289 KYHPCQHLQYHQCD-UHFFFAOYSA-N 433.513 -0.452 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCNC(=O)CC1 1508131976 SQSBNWGFYBWLNF-UHFFFAOYSA-N 433.494 -0.148 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1760553679 GFSQBTWTMRKAGU-KGLIPLIRSA-N 445.567 -0.157 30 10 IBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865722772 ZNYJLBUCGQZOSY-GFCCVEGCSA-N 429.389 -0.305 30 10 IBEE CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)COC4=O)ccc3N3CCOC[C@@H]32)C1=O 2296565693 KJXNOCOFJLBIHT-QGZVFWFLSA-N 439.424 -0.006 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CO)CN3CCOCC3)CC2)cc1 508346137 WWJAMNIYDDWGFL-GOSISDBHSA-N 436.534 -0.232 30 10 IBEE N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccncc2)c(=O)n1CCN1CCOCC1 514648571 YAGWKYQOEYIWGU-UHFFFAOYSA-N 425.514 -0.581 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1301475534 VKPQCGVFPQQUGZ-CQSZACIVSA-N 444.496 -0.711 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1507631983 WDIKOBKECJZBBO-LIRRHRJNSA-N 429.506 -0.160 30 10 IBEE CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1652521873 YHGAKZJNTLPHGZ-NJSLBKSFSA-N 440.522 -0.101 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CN(Cc3ccccc3C)CCO2)CC1 1683525790 YQXOXUZAXKBDQC-HXUWFJFHSA-N 449.577 -0.009 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)C1 1722719669 YMPOHQJSLYDXTA-CABCVRRESA-N 442.542 -0.520 30 10 IBEE C#CCN(c1nnc(C2CCC2)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1740622397 CLIHYZOUERZSDQ-QAPCUYQASA-N 442.563 -0.278 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)N2CCCC2)n1CCN1CCN(C(C)=O)CC1 1740678338 JWNFRISBKRHZRT-UHFFFAOYSA-N 431.541 -0.236 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCc2nn(C)c(=O)cc2C1 1740782774 OUCYIZVOOAICMW-INIZCTEOSA-N 449.537 -0.157 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1741803680 RJQFMIXHQVENIA-UONOGXRCSA-N 433.556 -0.020 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)NC)C1 1760543911 UPNXCFCWXMPWTR-KBPBESRZSA-N 433.556 -0.489 30 10 IBEE Cn1c(N)c(C(=O)COC(=O)C2CCN(/C=C\C(=O)C(F)(F)F)CC2)c(=O)n(C)c1=O 33669528 CFMWHPOJARHLFG-YVMONPNESA-N 446.382 -0.251 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCSC2)CC1 1286470802 CICNJLOQHICLSH-YOEHRIQHSA-N 428.584 -0.489 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H]2CCOC2)CC1 1300711797 HNVZIPFGRHNBIZ-HUUCEWRRSA-N 438.554 -0.109 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](N2CCCC2=O)C1 1301477440 APBTXCJFFYYCPR-KGLIPLIRSA-N 439.542 -0.608 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(C(=O)COc3ccccc3)C2)CC1 1302925106 WPKKWVQQUDJWOW-SFHVURJKSA-N 448.545 -0.084 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@H](COC)OC)[C@@H]1CCS(=O)(=O)C1 1358955804 UHDSETZPWOGSGJ-HUUCEWRRSA-N 427.527 -0.296 30 10 IBEE Cc1nnc2n1C[C@@H](C(=O)N(C)C)N(C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)C2 1472311110 VJYFAWMOLYSMAZ-INIZCTEOSA-N 430.490 -0.128 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2cccnn2)CC1 1508139522 BSGWGDSGSXDUNF-HNNXBMFYSA-N 446.537 -0.053 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2C(=O)OCC(F)(F)F)CC1 1558073397 QSXKSPAKXQZAEO-GFCCVEGCSA-N 426.417 -0.239 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)CC[C@@H]2C1 1595477719 YAJFNPUFWIYRHP-QWHCGFSZSA-N 425.515 -0.999 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1705558701 FXXAEPGMHMXEFM-JKSUJKDBSA-N 437.522 -0.444 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN2CCCS2(=O)=O)CC1 1705632286 LQIKFWBHAGYTNC-UHFFFAOYSA-N 435.554 -0.695 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)NC(C)C 1740592192 SWYZATNAUUKZNO-HNNXBMFYSA-N 426.543 -0.015 30 10 IBEE O=C1C=CC(O)(/C=C/C(=O)OC[C@@H]2O[C@H](Oc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C=C1 257466579 KQIQKULTIAJZKL-KEPYKGBQSA-N 434.397 -0.896 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](CO)CN3CCOCC3)CC2)cc1 508346138 WWJAMNIYDDWGFL-SFHVURJKSA-N 436.534 -0.232 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1358955668 QUTTVFXNXSKCLK-KXBFYZLASA-N 437.522 -0.708 30 10 IBEE C=CCN(CC=C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1508018343 CMISONSFUWPZMA-AWEZNQCLSA-N 433.556 -0.166 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCN1CCOCC1 1595550940 JYTOBQGWXFZRAH-OAHLLOKOSA-N 426.543 -0.749 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](Cn2cc(C)cn2)C1 1690670069 YAUJNWSYVWNCIL-JKSUJKDBSA-N 428.497 -0.058 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCOCC)[C@@H]1CCS(=O)(=O)C1 1722362890 CUWXIMZKLVLLDS-ZIAGYGMSSA-N 433.556 -0.449 30 10 IBEE C=CCCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760427656 GGPQFZFQGWDFAI-HUUCEWRRSA-N 436.538 -0.317 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1760521979 JEKMUSFQVPOXAW-GOEBONIOSA-N 431.497 -0.149 30 10 IBEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1 1286831773 LDUFMSRWEMGLRH-ZDUSSCGKSA-N 430.556 -0.534 30 10 IBEE O=C1C=CC=N/C1=C(/O)NCCNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 1321893835 BTXNRCGUMNTSJK-ISLYRVAYSA-N 434.474 -0.036 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN(CC(=O)N(C)C)CC2)nnc1[C@@]1(OCC)CCOC1 1540876327 NYMFVWJFPSXXPO-OAQYLSRUSA-N 449.556 -0.557 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1 1540897626 OCYMOLQDFJIHPO-SWLSCSKDSA-N 434.519 -0.069 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H](NS(=O)(=O)c2cccs2)[C@H](C)O)CC1 1542894732 KBCIQLJOZPHTOB-WMLDXEAASA-N 442.563 -0.941 30 10 IBEE C=C(C)COCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1593741709 VVUBYVOKKPHYEX-INIZCTEOSA-N 445.524 -0.251 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc([C@@]3(C)NC(=O)NC3=O)c2)CC1 1630833511 IMZYYRAUPYDPJW-LJQANCHMSA-N 448.505 -0.964 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(OCCS(C)(=O)=O)c2)CC1 1658830117 LJLJECZQYONPCF-UHFFFAOYSA-N 444.535 -0.273 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCC(N2CCNC2=O)CC1 1705907494 OPUZQDVHMUNLIL-UHFFFAOYSA-N 430.513 -0.303 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1740648215 DNMOUWUWHGJTRE-QGZVFWFLSA-N 449.581 -0.485 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(C)CN(C)C2=O)CC1 1749001205 LQNJZHNXFWHFMS-QFIPXVFZSA-N 441.536 -0.042 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1508081250 WAWCTBPYEJFOLR-UHFFFAOYSA-N 434.526 -0.103 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCSC1 1588138739 IFGPDVRYFFYCHD-MAUKXSAKSA-N 439.563 -0.448 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)CS(=O)(=O)CC 1595551829 WFQOFEBUFMLIGW-KBPBESRZSA-N 447.583 -0.258 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2cn(C)nc2CN2C(=O)c3ccccc3C2=O)CC1 1623499306 XWEAGRNIIGZQBM-UHFFFAOYSA-N 448.483 -0.277 30 10 IBEE CN1C[C@H](C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)N(C(=O)OC(C)(C)C)CC1=O 1645270424 RNYBSKURHTWKSK-JCGVRSQUSA-N 426.495 -0.539 30 10 IBEE N#C[C@]12CN(C(=O)c3sccc3S(=O)(=O)N3CCOCC3)C[C@H]1CS(=O)(=O)C2 1645991043 JKBVUSFCCHTHLC-BLLLJJGKSA-N 445.544 -0.221 30 10 IBEE C#CCNC(=O)CC(=O)N[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@@H]32)C[C@H]1c1cnn(C)c1 1702562103 OGMTYYFMDBPQHF-DVRBESTGSA-N 425.489 -0.606 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1705564400 BYCKJKMVNJWVOB-KGLIPLIRSA-N 430.552 -0.422 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCn2cncn2)CC1 1705643549 JYRXJKGSPGUAIZ-UHFFFAOYSA-N 425.497 -0.228 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CC(=O)NCC(F)F)[C@H]1CCS(=O)(=O)C1 1722365982 GTOQODJKHCEVNO-OLZOCXBDSA-N 431.465 -0.210 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCNC(=O)c2cc[nH]n2)CC1 1722441222 NZLWNMKCKLCLIC-WMZOPIPTSA-N 442.524 -0.090 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1-c1ccccc1C#N 917798299 AERNVQXDXFDTMP-UHFFFAOYSA-N 434.481 -0.230 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)[C@H]1CC 1301588975 NAUMFZQMSSYUTC-ZIAGYGMSSA-N 445.567 -0.504 30 10 IBEE C[C@@H](CC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1)/N=C1/NS(=O)(=O)c2ccccc21 1456227139 YUVGFYSKOXAFMX-LXIYXOSZSA-N 436.515 -0.100 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@H](C)N1CCOCC1 1611710742 DUMRXKINIDMYHB-SOUVJXGZSA-N 427.531 -0.662 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C[C@H]2CCOC2)CC1 1722692554 QUNPOIKMXCGAKZ-QGZVFWFLSA-N 431.541 -0.025 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(OC)CCOC2)CC1 1740690023 FZDZLSRHHVDQJX-QAPCUYQASA-N 426.543 -0.551 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCN(C(C)=O)CC1 1770220984 QDHRMAWQVICWKJ-OTWHNJEPSA-N 447.540 -0.105 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(F)c2)c(=O)n1CCN1CCOCC1 514522314 MYEPOOHJOAGYLG-UHFFFAOYSA-N 446.504 -0.361 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCn1cc(CO)nn1 1705598768 QINQIGIFTMQRLR-INIZCTEOSA-N 431.522 -0.183 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](C(=O)OC)C1 1705902729 JFARHYOXQZSDSN-UONOGXRCSA-N 425.511 -0.128 30 10 IBEE CNC(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@](C)(C#N)C1 1769330595 BDTHRQCFHWQXNC-KSSFIOAISA-N 439.542 -0.123 30 10 IBEE N#Cc1cccnc1N1CCN(CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)CC1 506934826 XKANWHNNIJPYLB-SFHVURJKSA-N 432.550 -0.593 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCO2)CC1 802681649 FULWXBYYNOZLHA-IAGOWNOFSA-N 438.554 -0.455 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@@H](CN2CCOCC2)C1 1359304477 YZWPQBOAEXGLTR-KRWDZBQOSA-N 431.541 -0.139 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2c[nH]c3cc(OC)cc(OC)c3c2=O)CC1 1455115397 ORPWDNADLYCMDE-UHFFFAOYSA-N 434.474 -0.229 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@H]2OC(=O)O[C@H]2C1 1540902998 VUWNNVTWEVBICE-XQQFMLRXSA-N 425.467 -0.056 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(OC)CCOC1 1587639754 MUCMPUVDZBHYLW-MPGHIAIKSA-N 427.527 -0.126 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@]3(C[C@@H](C)C[C@@H](C)C3)C2=O)CC1 1588199214 JIUFCUKJCQDEQR-CCWDJLKJSA-N 439.538 -0.655 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2noc(CC)n2)CC1 1588743111 XTHSNVYYSVDVSP-AWEZNQCLSA-N 436.542 -0.168 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C[C@@H]3NC(=O)NC3=O)cc2)CC1 1669481748 NISJYMPWPIXCJW-HNNXBMFYSA-N 434.478 -0.946 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(=O)NCC(F)F)[C@H]1CCS(=O)(=O)C1 1689978458 WALZEUQFJUPFED-LBPRGKRZSA-N 446.480 -0.576 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN([C@@H](C)C(=O)NC2CC2)CC1 1705900855 RTRUHVZXZDMKAX-HNNXBMFYSA-N 441.540 -0.230 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1722686318 WWJWTYIZKPGGCF-LSDHHAIUSA-N 428.515 -0.862 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc[nH]2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1740957103 BCITYSGXIAQEMR-UHFFFAOYSA-N 426.481 -0.497 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(F)(F)F 1740960120 LMYLYIQZHRPDKF-NSHDSACASA-N 440.448 -0.088 30 10 IBEE N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CCN1CCOCC1 440379602 ZJCIBPPIGBCASG-UHFFFAOYSA-N 439.497 -0.512 30 10 IBEE C=CCNC(=O)CN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)C)CC1 559079224 OJZSUQGWWSCQRF-HNNXBMFYSA-N 427.575 -0.032 30 10 IBEE C#CCN(C(=O)Cn1cnc2c(c(Br)nn2C)c1=O)[C@H]1CCS(=O)(=O)C1 729333112 MRDMZCFNVCYFGQ-JTQLQIEISA-N 442.295 -0.459 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[S@@](=O)CC)[C@H]1CCS(=O)(=O)C1 1358962490 QRURFCIBLBMKQJ-IVAFGUPBSA-N 427.552 -0.376 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1 1643370023 NVFHNSPXCNMISU-UHFFFAOYSA-N 448.954 -0.428 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(CC)CC)cn2C)CC1 1644281840 NLTXGFNJBBZGND-UHFFFAOYSA-N 445.567 -0.719 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN1S(C)(=O)=O 1748826084 LWVRDISVLMKIEN-HUUCEWRRSA-N 442.567 -0.615 30 10 IBEE C=CCn1c(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc2c(=O)n(C)c(=O)n(C)c21 1873599423 VPSGDEVYJVTYIQ-UHFFFAOYSA-N 431.474 -0.198 30 10 IBEE CN(C)S(=O)(=O)N1CCCN(C(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)CC1 461314084 NZDQPQDTMDNHOV-UHFFFAOYSA-N 428.536 -0.186 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1cc(C)nn1C)[C@H]1CCS(=O)(=O)C1 1300494131 YZNSHHQEWWLUAU-GOEBONIOSA-N 431.522 -0.054 30 10 IBEE C[C@@H](CC(=O)NCc1nnc2n1CCN(C)C2=O)/N=C1/NS(=O)(=O)c2ccccc21 1455378509 CJPIUMQWTBIPMG-NSHDSACASA-N 431.478 -0.503 30 10 IBEE N#C[C@]12CN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)o3)C[C@H]1CS(=O)(=O)C2 1537006848 YNJZLMZEGPNSOX-BLLLJJGKSA-N 429.476 -0.689 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCOCCN(C)C)[C@@H]1CCS(=O)(=O)C1 1748815000 MRWYEUGZSYBPJY-CVEARBPZSA-N 438.554 -0.566 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cnccn2)CC1 1760522460 UGDHKCWMFAJODY-HNNXBMFYSA-N 446.537 -0.401 30 10 IBEE COCCO[C@H](C)c1nnc(N2CCN3C(=O)C(=O)NC[C@@H]3C2)n1Cc1ccc(C#N)o1 1770052093 SAUILUGQHUHHEV-ZIAGYGMSSA-N 443.464 -0.338 30 10 IBEE CCn1ncc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1 815428898 CAUIYOOAASTDFU-UHFFFAOYSA-N 432.462 -0.140 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCNC(=O)c1cc[nH]n1)[C@@H]1CCS(=O)(=O)C1 1507632657 OSMDJAMKMGCEOR-LSDHHAIUSA-N 447.521 -0.438 30 10 IBEE Cc1nnc2n1C[C@H](C(=O)N(C)C)N(C(=O)C/N=C1/NS(=O)(=O)c3ccccc31)C2 1558751766 RBDQKBOYYNDTBH-CYBMUJFWSA-N 431.478 -0.876 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@]23CN(C(=O)OC(C)(C)C)C[C@@H]2CCO3)CC1 1643372383 IUPHATKUQRXSJI-HNAYVOBHSA-N 442.538 -0.376 30 10 IBEE C#CCN1CCC[C@H](NC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)C1 1685177104 LFNNMOBUYCYNOL-BZSNNMDCSA-N 427.571 -0.235 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCOCC)[C@@H]1CCS(=O)(=O)C1 1722362889 CUWXIMZKLVLLDS-UONOGXRCSA-N 433.556 -0.449 30 10 IBEE N#CCCN1CC[C@@H](N2CCN(C(=O)C3CCN(S(=O)(=O)C4CC4)CC3)C(=O)C2)C1 1855097500 GQWOWOPVXAIVBS-QGZVFWFLSA-N 437.566 -0.151 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(ccc(N)c4O)C[C@@H]3C[C@H]12 504122986 LRJNBPUJLBQLEI-PMEIEPAOSA-N 429.429 -0.297 30 10 IBEE biogenic C#CCN(c1nnc(C(=O)N2CCCC2)n1CCC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1286382009 QBUDPZJZKAOHBH-OAHLLOKOSA-N 436.538 -0.381 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1286785999 METKJGBGEXYVJK-OLZOCXBDSA-N 430.469 -0.996 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1nncn1C)[C@H]1CCS(=O)(=O)C1 1358955826 UTJPYXRWRWZHOU-AWEZNQCLSA-N 432.510 -0.682 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1588384777 BASJUCHTPGDOFT-LSDHHAIUSA-N 445.567 -0.495 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1705638920 BEXXQHORGGINSB-HOTGVXAUSA-N 441.579 -0.630 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@@H](C)C(=O)NC 1705936540 SQPIYFHMUOOSNO-KGLIPLIRSA-N 447.583 -0.401 30 10 IBEE N#CC(C(=O)NC1CC1)=c1sc(=Cc2ccccn2)c(=O)n1CCN1CCOCC1 603797001 HWXXWUFFXYQUCG-UHFFFAOYSA-N 425.514 -0.581 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@]1(CO)COCC2(CCC2)N1C 1147824401 YSISULZMTGYRPF-YWZLYKJASA-N 436.534 -0.043 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCOC3(CC(C(=O)OC)C3)C2)CC1 1248650905 FJHUUCKFJOQKEU-CSLYMUCUSA-N 428.511 -0.718 30 10 IBEE C=CCO[C@H]1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1301566367 MWGRXSOZQMGRJH-HNAYVOBHSA-N 439.538 -0.269 30 10 IBEE CC(C)(C)OC(=O)N1CCC(C#CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)CC1 1443262628 CMFHMSLAAFPEER-UHFFFAOYSA-N 431.497 -0.006 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N([C@H]3C[C@@H]3c3ccccc3)C2)CC1 1679419828 BACUSFCJBNUYTP-QRVBRYPASA-N 445.545 -0.062 30 10 IBEE C#CCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1748757471 CWIKSFOGXWJVMJ-UHFFFAOYSA-N 427.509 -0.259 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCC(=O)N2)CC1 1760265177 QRJJLXNDRLVTSV-MRXNPFEDSA-N 427.509 -0.242 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CCCCCO)C1 1770350610 ORBPQOHFCZKLCA-LSDHHAIUSA-N 428.515 -0.498 30 10 IBEE N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3CCOC[C@]3(CO)C2)CC1 1308110403 JUGMEGYGCPTRQD-IFMALSPDSA-N 431.512 -0.087 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2CCCN2C[C@@H]1C 1508075218 PMFZYSBFURTGOF-KKUMJFAQSA-N 425.559 -0.137 30 10 IBEE C#CCN1CCN(c2nnc(-c3noc4c3COCC4)n2CCNS(=O)(=O)CC)CC1 1539446112 QWFLYOIYMNAIJB-UHFFFAOYSA-N 449.537 -0.300 30 10 IBEE N#Cc1cn(C2CN(C(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)C2)c(=O)nc1O 1558806362 MPGGTXQKLCGMBH-WBVHZDCISA-N 441.419 -0.453 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(CCCOCC)C[C@H]2C)CC1 1631606159 YBRQFXBKHOPEDF-MSOLQXFVSA-N 429.587 -0.082 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCN(C)CCOC)[C@@H]1CCS(=O)(=O)C1 1722367652 NLILWEBPACMUFB-HZPDHXFCSA-N 438.554 -0.566 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1740959815 FMEIVOBEGLDIBG-QWHCGFSZSA-N 431.540 -0.894 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3ccccn3)n2CCNS(C)(=O)=O)CC1 1300719629 JKDQQZXYVWXWFP-UHFFFAOYSA-N 431.522 -0.145 30 10 IBEE C#CC[C@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 1468557338 BZVALCODLCEGAP-MRXNPFEDSA-N 437.518 -0.191 30 10 IBEE C=CCN=c1nc(N2CCN(C(C)=O)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871631567 BAMPMNSLYNBCMI-UHFFFAOYSA-N 436.476 -0.049 30 10 IBEE CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@H](C)O)C[C@H]1C)C2=O 12731357 MPJBVZKNLCGQHF-GBKUIOJHSA-N 441.477 -0.254 30 10 IBEE biogenic C=CCNC(=O)CN1CCN(CC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)CC1 680937950 DLVGUMKDDQKNJL-MSOLQXFVSA-N 442.582 -0.899 30 10 IBEE C#CCN(c1nnc(-c2ccccn2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1286387458 QXKWLSMQINKQNX-INIZCTEOSA-N 444.517 -0.174 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(F)(F)F)C1 1286780140 MIYGGQOYDWHVFQ-WDEREUQCSA-N 440.448 -0.042 30 10 IBEE COCCO[C@H](C)c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCN(C(C)=O)CC1 1302100463 YXSBOQUPLWRNRD-SJLPKXTDSA-N 435.529 -0.105 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCOCC1 1358890757 VEJCBILWDLBGSL-GVDBMIGSSA-N 440.570 -0.210 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCS(=O)(=O)C1 1358948364 ATQKHLNZWGIVBS-ZIAGYGMSSA-N 431.540 -0.885 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)OC)CC1 1588837531 XBPRTTSAUXHYDS-MRXNPFEDSA-N 440.570 -0.209 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N(C)C)CC1 1705524582 PBRBINRMDLENOL-OAHLLOKOSA-N 425.559 -0.488 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCSC2)CC1 1722437720 PLXQWQRXCRBICR-QAPCUYQASA-N 425.580 -0.197 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1748892705 VMDLXTMWSZBJPG-OAHLLOKOSA-N 443.551 -0.882 30 10 IBEE C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1748905872 KXFQYMRNAMNOBQ-UONOGXRCSA-N 432.572 -0.371 30 10 IBEE CC(C)NC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N 1761267451 FOEIXRJAAFQEPK-KGLIPLIRSA-N 427.531 -0.126 30 10 IBEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc(=O)n(C)c(=O)n3C)CC2)CC1 1889344715 YAQYWHDHOQONMJ-UHFFFAOYSA-N 445.564 -0.265 30 10 IBEE Cn1cc(C(=O)N2CC(NC(=O)OC(C)(C)C)(C(N)=O)C2)c(B2OC(C)(C)C(C)(C)O2)n1 2267120771 OTXHCFQZWXIGDX-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1286295712 KHLPNELUDMMFQI-DAYGRLMNSA-N 426.543 -0.865 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NC)ccc2Cl)CC1 1558073039 JQNSFYCMHXPOAE-UHFFFAOYSA-N 434.927 -0.527 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2CC2=CCCOC2)C1 1620171661 HMZFLHCPXRVZFU-CVEARBPZSA-N 438.510 -0.314 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCNC(=O)C2CC2)CC1 1690144221 PUUJRPQBWRIHFR-MRXNPFEDSA-N 427.509 -0.279 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(C)=O)CC1 1740986806 HVLDNJXEKICDKP-CYBMUJFWSA-N 448.571 -0.842 30 10 IBEE CC(=O)N1CCN(CCn2c([C@H](C)NS(C)(=O)=O)nnc2N(C)C[C@H](C)C#N)CC1 1741056268 FLCJBOYAPDRICH-CABCVRRESA-N 440.574 -0.352 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@]2(CCOC2)C1 1760555775 MXLDROPSGSVGJZ-RDTXWAMCSA-N 425.511 -0.174 30 10 IBEE C#CCNC(=O)CCNS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC 2270529455 WTUNNIIPQLGXTN-OAHLLOKOSA-N 425.463 -0.487 30 10 IBEE CN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O 29464090 LVCPRLFCRFDKSQ-ULQDDVLXSA-N 432.525 -0.569 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](C(CC)CC)N2CCOCC2)CC1 1223076413 SBILCUSVTYIYBM-GOSISDBHSA-N 429.587 -0.082 30 10 IBEE C#CCN(CC#CC)c1nnc(C(=O)Nc2ccccn2)n1C[C@@]1(O)CCS(=O)(=O)C1 1300555439 YMNIVLTUJMHSHW-FQEVSTJZSA-N 442.501 -0.062 30 10 IBEE C=CCn1c(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nnc1[C@]1(OCC)CCOC1 1301474323 ZGCRLWLHWFSJGE-NRFANRHFSA-N 448.524 -0.376 30 10 IBEE CCOCc1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CCN/C(O)=C1/N=CC=CC1=O 1314396522 SCSMYWCMDJLEAV-MGPWXQLLSA-N 444.496 -0.103 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)CC1 1644281418 BMNTWKABLFUWHI-FQEVSTJZSA-N 447.517 -0.626 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cnn(C)c2)CC1 1722444096 FCGWQKIYEQYGRJ-AWEZNQCLSA-N 448.553 -0.364 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCC(=O)NC2CC2)CC1 1760253108 BDMHUOCMBNEOBW-OAHLLOKOSA-N 437.570 -0.298 30 10 IBEE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)c1c[nH]nc1B1OC(C)(C)C(C)(C)O1 2255619364 OLTJQTLCCKKILT-UHFFFAOYSA-N 440.306 -0.313 30 10 IBEE CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@H]2SC1 256015213 ZDMZWMRTKADQNC-TVQRCGJNSA-N 441.447 -0.711 30 10 IBEE CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1CCCNS(C)(=O)=O 1288159515 FREXBHAEPFJWDV-HNNXBMFYSA-N 438.558 -0.468 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)N(C)C)[C@H]1CCS(=O)(=O)C1 1300495961 LTGRWGUULUCWFT-OAGGEKHMSA-N 443.595 -0.243 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2ccnc(C)n2)CC1 1359300194 WEJSDVSLTJIRGJ-OAHLLOKOSA-N 425.497 -0.044 30 10 IBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(S(=O)(=O)C2CC2)CC1 1470192640 CDQYEUPCZQXGAZ-CYBMUJFWSA-N 426.520 -0.139 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@](F)(C#N)C3)n2C[C@H]2CCC(=O)N2)C1 1505141830 XMIGEMNQKAYDTD-IGCXYCKISA-N 441.489 -0.668 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1508141114 LIDORJCMZKXTBK-GJZGRUSLSA-N 440.526 -0.829 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCOC[C@H]2OC)CC1 1588741712 HDNYLILPSBHHOQ-GVDBMIGSSA-N 440.570 -0.305 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(CCNC(C)=O)s2)CC1 1665751407 WWNZEWIHCZBXGF-UHFFFAOYSA-N 434.565 -0.799 30 10 IBEE C=C(Br)Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1705679375 LHNVQJWYMVVCQD-LLVKDONJSA-N 440.302 -0.528 30 10 IBEE COCCN1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCNS(C)(=O)=O)CC1=O 1730785648 GYVIFOHMWIJIGG-UHFFFAOYSA-N 447.521 -0.339 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCOCC(F)F 1740639329 AFNVXBCRTIPIHN-AWEZNQCLSA-N 431.465 -0.035 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cccc(F)c2F)c(=O)n1CCN1CCOCC1 520757247 FGAVRRVWHKDYKO-UHFFFAOYSA-N 434.468 -0.231 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(NS(C)(=O)=O)CC1 1301458033 LHKUNKJGEGTILD-CQSZACIVSA-N 448.571 -0.685 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCO[C@H]1CCOC1 1360714332 OEUCSPDOULQKSI-SOUVJXGZSA-N 428.515 -0.187 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1539415960 IXHRQAYHKFKDET-CVEARBPZSA-N 443.526 -0.888 30 10 IBEE C#CCNC(=O)CCNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC 2270529454 WTUNNIIPQLGXTN-HNNXBMFYSA-N 425.463 -0.487 30 10 IBEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=NO)CS[C@@H]12)c1ccco1 306146870 PBWFOHUBLCXQGP-YGRLFVJLSA-N 439.406 -0.911 30 10 IBEE Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(c4nccn(C)c4=O)CC3)CC2)o1 467163598 NISCRZOLFFXNLK-UHFFFAOYSA-N 426.481 -0.581 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCCO2)CC1 802681651 FULWXBYYNOZLHA-IRXDYDNUSA-N 438.554 -0.455 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)N(C)C 1539539695 XGQKQOULDVFOJU-CZUORRHYSA-N 432.572 -0.228 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)CC1 1558073017 ITCVRDXLVXGISK-AWEZNQCLSA-N 446.576 -0.487 30 10 IBEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1722538373 XJUQBMYKWRXVDR-CABCVRRESA-N 442.542 -0.485 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H]2[C@@H](COC)[C@@H]2C1 1749650714 FWLCWNMGCJVKMA-LXTVHRRPSA-N 426.543 -0.091 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc3c(c2)OCO3)nnc1N(C)CCNS(C)(=O)=O 1749659539 GQPFHVSBLFXTAO-UHFFFAOYSA-N 436.494 -0.039 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCC(=O)NCc1ccccc1 2247954010 XMAYXFLTZJBMTH-UHFFFAOYSA-N 435.315 -0.291 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2cccs2)c(=O)n1CCN1CCOCC1 603797121 BZFHRVUMSWUISJ-UHFFFAOYSA-N 448.570 -0.431 30 10 IBEE NC(=S)NN=C1C(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21 1080436551 FJDHJHNOYZNPFQ-UHFFFAOYSA-N 432.487 -0.143 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1286387157 OPFSKYZKIBEJMO-INIZCTEOSA-N 446.533 -0.231 30 10 IBEE COC[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1)OC 1315800982 XACQJHSTNLZHEA-IRXDYDNUSA-N 439.476 -0.375 30 10 IBEE N#Cc1ccc(N2C[C@@H](C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2=O)cc1 1324577916 MQMGSQIDCJDHQE-KRWDZBQOSA-N 447.517 -0.368 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1 1455116409 YQUBEIIFSUTYEY-CYBMUJFWSA-N 426.445 -0.071 30 10 IBEE CNS(=O)(=O)NC1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 1618605110 AKZWHTPYVLFOSL-LBPRGKRZSA-N 443.551 -0.452 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)CC1 1644281835 NDQDTKXPCSUADP-CQSZACIVSA-N 440.547 -0.377 30 10 IBEE O=C1C=CC=N/C1=C(\O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCS(=O)CC1 1698520678 OKINZYCJJBGZSR-ICFOKQHNSA-N 447.521 -0.391 30 10 IBEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1749230534 YTHRETRAPUWKSY-XHSDSOJGSA-N 443.526 -0.235 30 10 IBEE C=C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCN(C)C2)CC1 1760390002 ZCBUHOWQNOVRJM-LPHOPBHVSA-N 440.570 -0.166 30 10 IBEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865729416 OEFFCLUBLSGCRX-HNNXBMFYSA-N 442.472 -0.206 30 10 IBEE C#CCSCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1359055851 QXEMAWULRDDXGG-HNNXBMFYSA-N 447.565 -0.231 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@]2(CNC(=O)OC(C)(C)C)CCCOC2)CC1 1455114356 CRKCEFPAHSZIIR-LJQANCHMSA-N 444.554 -0.080 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)N2CCC(C(=O)N3CCC[C@H](C)C3)CC2)c(=O)n1CCO 1473079144 PGRSEHGWBDKHDV-HNNXBMFYSA-N 445.520 -0.321 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3c(F)cccc3F)C2)CC1 1650846434 XASWXLIGNDARKY-ZDUSSCGKSA-N 426.445 -0.071 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](C)c2cccc(S(=O)(=O)NC)c2)CC1 1678211471 KOSDPMGXYKZVBZ-AWEZNQCLSA-N 443.551 -0.550 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCN2CCOCC2)CC1 1722448443 URDJTQNGEHZXTR-GOSISDBHSA-N 443.552 -0.083 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CCN(CCOC)C(=O)C1 1749667276 WWZYTFOGMWQUPV-UHFFFAOYSA-N 445.480 -0.397 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(=O)(=O)CC)C1 1760542042 CILXAZSQUJDWMI-LSDHHAIUSA-N 447.583 -0.099 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](NC(=O)NC2CC2)C1 508888667 OOQHFNDOSPPRCO-LSDHHAIUSA-N 439.542 -0.163 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)cc2)c(=O)n1CCN1CCOCC1 603826202 BJEMNIZXDHXOQV-UHFFFAOYSA-N 428.514 -0.500 30 10 IBEE C#CCN1CCN(C(=O)CN2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1 748809431 AIWXRQWXNAGJHM-UHFFFAOYSA-N 435.506 -0.322 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1300763131 NJUGWLQHCTZGIC-HUUCEWRRSA-N 440.551 -0.294 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)CC1 1302921519 IILZPAROAQGUSM-UHFFFAOYSA-N 442.563 -0.058 30 10 IBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2CCNS(=O)(=O)CC)CC1 1722440916 LXNSZLTYOFIVPS-UHFFFAOYSA-N 434.570 -0.166 30 10 IBEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 1740615575 HDVZUSODAVXFTA-CQSZACIVSA-N 445.505 -0.312 30 10 IBEE CN(C)C(=O)CN1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2ccc(C#N)o2)CC1 1747545535 KQDVJPXSVAFCAK-MRXNPFEDSA-N 426.481 -0.048 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1760145835 WFJDIUHSBHPQSO-ZIAGYGMSSA-N 432.572 -0.180 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)CC 1760249944 VLLGUXBFMQKHEF-CRAIPNDOSA-N 429.543 -0.142 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(O)CCC2)CC1 1760266425 YGPXYVUCTSTIRA-AWEZNQCLSA-N 438.554 -0.231 30 10 IBEE C=CCN([C@@H]1CCN(C)C1=O)[C@@H]1CCCN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1=O 1853789816 OQFSJWMUQSGQSO-IAGOWNOFSA-N 440.566 -0.106 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12 14879981 OFVLGDICTFRJMM-IPEMUWSOSA-N 444.440 -0.214 30 10 IBEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@H]12)c1csc(N)n1 306146795 OITCOWCNESRWSM-PRHODGIISA-N 429.505 -0.256 30 10 IBEE C=CCOC[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)OC 435933895 HAJHBNRNPDBNGL-JJXSEGSLSA-N 430.523 -0.044 30 10 IBEE C#CCN(C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@H]1CCS(=O)(=O)C1 737808150 GFSJPBBEVSZUAJ-AWEZNQCLSA-N 429.476 -0.136 30 10 IBEE O=C1C=CC=N/C1=C(\O)NCCNC(=O)c1ccccc1S(=O)(=O)N1CCOCC1 1116025277 HGZNPBWUELJGCZ-ZPHPHTNESA-N 434.474 -0.036 30 10 IBEE CC(C)O[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCNS(C)(=O)=O)CCOC1 1706680949 VOXLBWGCRAXELI-YJBOKZPZSA-N 442.542 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@]2(CCO[C@H]2C)C1 1749670772 WDKFGSPDRDOARF-KHYOSLBOSA-N 439.538 -0.133 30 10 IBEE Cc1ccc(C(=O)N[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1S(=O)(=O)NCC#N 558045099 OROHYGYOVGAPEE-OAHLLOKOSA-N 443.551 -0.203 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CCS(=O)(=O)N(C)C)CC1 1300719481 CMNDQQFYYUVPNV-UHFFFAOYSA-N 446.537 -0.408 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)N(C)CC)[C@@H]1CCS(=O)(=O)C1 1539201050 VBVAQIVQWURACK-OAHLLOKOSA-N 436.538 -0.381 30 10 IBEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1540037198 DOQAOVJWLWVNNM-HNNXBMFYSA-N 442.542 -0.470 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(NS(C)(=O)=O)cc2Cl)CC1 1632966516 PNHPCFKQKGSYPY-UHFFFAOYSA-N 434.927 -0.063 30 10 IBEE C#C[C@H]1COCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1648842830 XQIHGQHVNGSACL-HNNXBMFYSA-N 441.531 -0.405 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCc2cnn(C)n2)CC1 1690111599 FZCSWEBNYFNUKO-HNNXBMFYSA-N 435.558 -0.595 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1ccn(C)n1)[C@@H]1CCS(=O)(=O)C1 1705558555 AWIVAMRJYLPBRB-MRXNPFEDSA-N 431.522 -0.077 30 10 IBEE C#CCN(CC#C)c1nnc([C@]2(OC(C)C)CCOC2)n1C[C@]1(O)CCS(=O)(=O)C1 1705574946 SYFABNDGZWRQSB-UXHICEINSA-N 436.534 -0.059 30 10 IBEE N#C[C@H]1CN(c2nnc(CNC(=O)c3cccs3)n2CC(=O)N2CCOCC2)CCO1 1712886086 ICPPFGLLRPWAFL-AWEZNQCLSA-N 445.505 -0.143 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC[S@@](=O)CC)[C@H]1CCS(=O)(=O)C1 1760191526 IZSJDADBHYMFEW-HBIPHATFSA-N 441.579 -0.204 30 10 IBEE CC1(C)OB(c2sc(S(=O)(=O)NC(CO)(CO)CO)cc2Cl)OC1(C)C 2282311553 JUEAPQACAXINGL-UHFFFAOYSA-N 427.737 -0.305 30 10 IBEE C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]21 198796850 SGKRLCUYIXIAHR-OSFRBDMWSA-N 444.440 -0.504 30 10 IBEE Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCCCN3CCOCC3)[C@H]2O)cc1 245380754 KIPZUOHRYRCMSU-UEDWAMCQSA-N 442.534 -0.135 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)Nc2cnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)CC1 476071663 KZIVZVRRFXHQNM-IRXDYDNUSA-N 447.540 -0.029 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NCCN3CCOCC3)n(C)c2=O)cn1 735069110 LWGYMOUJFQRKQN-UHFFFAOYSA-N 430.534 -0.995 30 10 IBEE CN1CCn2nc(C(=O)N[C@@H]3CCN(Cc4ccc(C#N)cc4)C3=O)cc2S1(=O)=O 1139811009 BJDNWNFIYLEKBQ-OAHLLOKOSA-N 428.474 -0.080 30 10 IBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@]1(CO)COCC2(CCC2)N1C 1147824399 YSISULZMTGYRPF-QRWLVFNGSA-N 436.534 -0.043 30 10 IBEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1286712286 VNSQSSTVJNDPBK-HNNXBMFYSA-N 447.583 -0.228 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300490716 CEJPOJFDYBZMMB-HUUCEWRRSA-N 436.538 -0.276 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)OC)[C@@H](C)C1 1359301277 VUPOVGSSHPRIIC-UONOGXRCSA-N 440.526 -0.241 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3nc[nH]n3)CC2)c1 1624928110 UVDTZHBGYDTSTD-UHFFFAOYSA-N 437.503 -0.252 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1740623220 QALFZYIKDXLLGR-CQSZACIVSA-N 438.535 -0.204 30 10 IBEE C#CCN(CC#C)c1nnc(CNC(=O)c2cccs2)n1C[C@]1(O)CCS(=O)(=O)C1 1760207778 WPKWFMBFEATOFQ-LJQANCHMSA-N 447.542 -0.108 30 10 IBEE COc1cc(C)nc(C=c2sc(=C(C#N)C(=O)[C@@H]3CCCOC3)n(CC(N)=O)c2=O)c1 526038114 DNTPJEQJPMCRME-CYBMUJFWSA-N 442.497 -0.394 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@@H]1C 1300310296 LXBSUQHWFZARRL-ULQDDVLXSA-N 440.570 -0.210 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@H](N2CCN(CC)CC2)C1 1540869446 NHORZLRLOIDWHO-DLBZAZTESA-N 430.557 -0.252 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](F)COC)[C@H]1CCS(=O)(=O)C1 1588054737 PQIHPAQUKODETP-KFWWJZLASA-N 448.542 -0.209 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@H](C)S(=O)(=O)c2ccc(F)cc2)CC1 1632960435 GSAXINRTWZPJLG-AWEZNQCLSA-N 431.511 -0.010 30 10 IBEE CN1CCN(S(=O)(=O)N2CCN(C(=O)N[C@H]3Cc4ccc(C#N)cc4C3)CC2)CC1 1637886470 ROWIPLOIZQGQMD-IBGZPJMESA-N 432.550 -0.155 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C)C(=O)C1 1705938943 NOKCJXUGAMRIRT-HOCLYGCPSA-N 427.527 -0.119 30 10 IBEE C[C@@]1(C#N)CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1 1706934632 CXJKXNXJDQFWAT-CJNGLKHVSA-N 430.556 -0.141 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1722363206 ZCSCKDNOXIKQIQ-OXJNMPFZSA-N 432.550 -0.023 30 10 IBEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1748718522 RAGKTDBTVRJTEL-HNNXBMFYSA-N 429.568 -0.017 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@H]1CCC(=O)N1 1761497955 ANNIMNYNTVUMNC-NFAWXSAZSA-N 436.542 -0.657 30 10 IBEE COC1=C(C)C(=O)[C@]23N4C[C@H]5[C@H]([N@@]52)[C@@]4(OC)[C@H](COC(=N)O)[C@@]3(Br)C1=O 2058790028 IKZLWYIJXWIKPR-GXBLSKNCSA-N 428.239 -0.248 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(S(C)(=O)=O)ccc2F)c1=O 440795912 VQPMUEGEMVDINI-UHFFFAOYSA-N 438.437 -0.275 30 10 IBEE N#C[C@H]1CN(C(=O)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CCN1C1CC1 732708823 UXKDPLQURUYKAG-KRWDZBQOSA-N 447.517 -0.155 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1286295714 KHLPNELUDMMFQI-MPGHIAIKSA-N 426.543 -0.865 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)OC)[C@H]1CCS(=O)(=O)C1 1300482357 DZWZIICTNIDNCG-RDBSUJKOSA-N 433.556 -0.450 30 10 IBEE CCS(=O)(=O)NCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1 1314551958 HEEVAOYGRXZSPA-XJKSGUPXSA-N 448.546 -0.048 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)N[C@H](C)CO)cc2)CC1 1443358184 NALUJNOLQKREAK-MRXNPFEDSA-N 436.534 -0.757 30 10 IBEE C#CCN(C(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1)[C@@H]1CCS(=O)(=O)C1 1468916700 AGULAQVVSOWESH-MRXNPFEDSA-N 447.579 -0.209 30 10 IBEE CS(=O)(=O)CCOCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1 1555809868 SNDYVWCBYVTARO-CJNGLKHVSA-N 449.530 -0.317 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1587562815 UCKHYWXEIFZDGD-HUUCEWRRSA-N 425.559 -0.490 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(S(C)(=O)=O)CC1 1595758676 BPMHYGNSYDTTJL-UHFFFAOYSA-N 448.571 -0.901 30 10 IBEE C=CCS(=O)(=O)CCn1c(C2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1595797043 DIXZGITYSLPYPP-OAHLLOKOSA-N 436.538 -0.317 30 10 IBEE C=C(C)COCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1 1690313324 QJMIFNBNYDACEM-LSDHHAIUSA-N 427.527 -0.276 30 10 IBEE C=CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1)C1CC1 1690537973 ZBWMXSNLIIWQBU-WBMJQRKESA-N 433.556 -0.407 30 10 IBEE COC1=C(C)C(=O)[C@@]23N4[C@@H]5CN2[C@@](OC)([C@H](COC(=N)O)[C@@]3(Br)C1=O)[C@@H]54 1848434579 IKZLWYIJXWIKPR-VCKLXZEGSA-N 428.239 -0.248 30 10 IBEE COC1=C(C)C(=O)[C@]23N4C[C@H]5[C@H]([N@]52)[C@@]4(OC)[C@H](COC(=N)O)[C@@]3(Br)C1=O 2058790029 IKZLWYIJXWIKPR-UWDUZVOWSA-N 428.239 -0.248 30 10 IBEE C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCN([C@@H](C)c3ccccc3)CC2)CC1 761024323 MNUBULHHVSDZLW-IBGZPJMESA-N 433.578 -0.023 30 10 IBEE CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCN1CCOCC1 838533477 IUPZNQJPEWCSKO-UHFFFAOYSA-N 444.561 -0.749 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(O)CCSC1)[C@@H]1CCS(=O)(=O)C1 1286379977 FNXZSAVFDXGMAV-KDOFPFPSSA-N 441.579 -0.089 30 10 IBEE CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N2C(=O)CNC2=O)C[C@H]1C(=O)OC 1470313228 XWQWXTFCPLKLIG-IHRRRGAJSA-N 436.465 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccon1 1595551009 KNKKWQFEGHUUGN-AWEZNQCLSA-N 439.498 -0.462 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](c2cnn(C)c2)C1 1722690579 LROAMMZDIFIPKA-UONOGXRCSA-N 436.542 -0.082 30 10 IBEE CC(=O)N1CCN(CCn2c(C(=O)N3CCCC3)nnc2N2CCO[C@@H](C#N)C2)CC1 1760620734 HQRGZNGGFJHTRT-KRWDZBQOSA-N 430.513 -0.593 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)CC1 524517593 NOLFCDRLMLLJCG-UHFFFAOYSA-N 444.540 -0.855 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2scnc2C)c(=O)n1CCN1CCOCC1 743725173 HEWTVQGNUVLITB-UHFFFAOYSA-N 445.570 -0.188 30 10 IBEE C#CCSCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1286503903 GSIRIUWGWAFNGB-MRXNPFEDSA-N 431.566 -0.004 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](C(=O)OC)C1 1359291983 GCAQIMAXWQJQRJ-OLZOCXBDSA-N 428.515 -0.420 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCC(=O)N2)n1CCNS(=O)(=O)Cc1ccon1 1539318283 PAQMAZHNJWQDAA-INIZCTEOSA-N 445.505 -0.200 30 10 IBEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCO[C@@H](C(=O)NC)C1 1540874929 WGTSXSNQYHMPMM-CYBMUJFWSA-N 447.521 -0.477 30 10 IBEE C#Cc1cccc(NC(=O)NC(=O)CN2C(=O)C(=O)N(CCCN3CCOCC3)C2=O)c1 1559388767 YAGGXKRPYDZPFM-UHFFFAOYSA-N 441.444 -0.171 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(O)CCO[C@@H]1C)[C@H]1CCS(=O)(=O)C1 1705565653 IPBOVPIFXWJGQT-MMMWYMCRSA-N 437.522 -0.604 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@@H](N2CCN(CC)CC2)C1 1722702349 NNXKQIVRPCBONT-GOSISDBHSA-N 444.584 -0.081 30 10 IBEE C=CCN(C[C@H]1CCC(=O)N(C(=O)CN2CCCS2(=O)=O)C1)[C@H]1CCN(C)C1=O 1857067795 INFKHWMLMKFZMO-CVEARBPZSA-N 426.539 -0.494 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)CC1 1152967267 CSMOQZGABJTPLA-UHFFFAOYSA-N 432.499 -0.699 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2COCCO2)CC1 1286492060 FLZOIKSNLRILSY-KRWDZBQOSA-N 430.509 -0.218 30 10 IBEE C#CCCN1CCC(NC(=O)CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1 1565988584 GWFHUNOGBVPDMZ-UHFFFAOYSA-N 427.548 -0.028 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1705566922 SAJJDVYBFYAWOV-KBPBESRZSA-N 443.551 -0.709 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)CC)CC1 1722430898 KBWXFJCVMGUENR-CQSZACIVSA-N 432.572 -0.922 30 10 IBEE CS(=O)(=O)N1CC[C@@H](Cn2c(C(=O)N3CCCC3)nnc2N2CCO[C@H](C#N)C2)C1 1731010123 HRMZGJDCSWWTPI-HUUCEWRRSA-N 437.526 -0.476 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1760521188 LYCBMVMKYNEHRU-CQSZACIVSA-N 427.469 -0.882 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)[C@H](C)C1 1760522335 RBXURQLOUGBOHR-CVEARBPZSA-N 440.570 -0.361 30 10 IBEE CC1(C)OB(c2sc(S(=O)(=O)NCC(N)(CO)CO)cc2Cl)OC1(C)C 2286181298 KBNGQPAXBZMCBA-UHFFFAOYSA-N 426.753 -0.339 30 10 IBEE CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C[C@H]3CCCS3(=O)=O)CC2)CC1 1196971475 CAZJXBYOOZZBOW-MOPGFXCFSA-N 425.599 -0.126 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC[C@H](C(=O)NC)C1 1359334770 QJZBGDOOXJNCOH-HNNXBMFYSA-N 438.554 -0.036 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cn(C)cc(Br)c2=O)CC1 1562603377 BKFKAEVMCWYCRJ-UHFFFAOYSA-N 432.300 -0.235 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1NC(=O)CC1(C)C 1588385872 LDBYWESXDKZYNZ-HUUCEWRRSA-N 438.554 -0.015 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CC2(O)CCOCC2)CC1 1705651307 ROYFZWHNNOMCFA-UHFFFAOYSA-N 444.536 -0.092 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1723778340 GFQPKVOTHVXJHS-SOUVJXGZSA-N 428.515 -0.235 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](COC)C1 1760155449 YETQWZLOXGPAIZ-CVEARBPZSA-N 427.527 -0.124 30 10 IBEE COc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(O)c1 254513928 NXJFOGLJJYVYRV-LRCAOYNASA-N 432.393 -0.696 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)CC1 460811812 WLUUIFLFWCPDAO-AWEZNQCLSA-N 426.543 -0.850 30 10 IBEE C#CCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1286347632 PIPPKGWIDRGTLG-MRXNPFEDSA-N 443.508 -0.850 30 10 IBEE C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1)C1CC1 1301327777 XBLADANBMJREKQ-MAUKXSAKSA-N 427.527 -0.083 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)C)CC1 1359045640 OJDDCATUUNLZOH-OAHLLOKOSA-N 436.538 -0.766 30 10 IBEE C#CCN(c1nnc(CC)n1CC1(O)CCS(=O)(=O)CC1)[C@@H]1CCS(=O)(=O)C1 1507634862 QEXIFCNCZZEJQA-CQSZACIVSA-N 430.552 -0.593 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCc1n[nH]c(C)n1)[C@@H]1CCS(=O)(=O)C1 1507639475 KMMFOIYDRWIGRF-OAHLLOKOSA-N 446.537 -0.304 30 10 IBEE Cn1cc(-c2nnc(N3CCN(C4CC4)[C@@H](C#N)C3)n2CCCNS(C)(=O)=O)cn1 1554333952 WIDNAEZYTFMMFZ-INIZCTEOSA-N 433.542 -0.206 30 10 IBEE C#CCN(C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCNS(C)(=O)=O 1689960113 ZHTZIDSOEAPMOT-UHFFFAOYSA-N 425.540 -0.143 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(S(C)(=O)=O)CC1 1690103667 GEXMFKJTTUFHLZ-AWEZNQCLSA-N 430.552 -0.157 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1722296497 QPKNUWUMHPPKEL-NWDGAFQWSA-N 434.469 -0.550 30 10 IBEE C=C(Cl)Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1722550873 RBRMONNMFMZHBJ-UHFFFAOYSA-N 446.899 -0.005 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)OC)CC1 1748752266 UBUBQHKZVFXSFQ-OAHLLOKOSA-N 440.526 -0.087 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCCN(S(C)(=O)=O)CC1 1749735445 SQINJHZIIXQLGC-OAHLLOKOSA-N 447.583 -0.146 30 10 IBEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 1760163164 NQDPDQZFLTZAHU-RFBLXINOSA-N 446.533 -0.235 30 10 IBEE COCCCS(=O)(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 431642218 ALHJOQOQBXISSB-UHFFFAOYSA-N 444.535 -0.653 30 10 IBEE C=CCOCCNC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC 679532252 ODLQKHGPEFYPGR-UHFFFAOYSA-N 427.479 -0.027 30 10 IBEE C=CCNS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)NC)ccc1F 732073838 KRWITDUHAIXVSV-AWEZNQCLSA-N 426.470 -0.243 30 10 IBEE C#CCSCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1286504862 QRAJUTQHDRHYQO-OAHLLOKOSA-N 445.549 -0.477 30 10 IBEE C=CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C(=O)NC)C1 1301223542 XSOBMTZYRJRGGF-CABCVRRESA-N 442.542 -0.472 30 10 IBEE N#C[C@@]1(F)CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1302978062 GMHVAJNVHXNVGN-GUYCJALGSA-N 426.474 -0.519 30 10 IBEE COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3C[C@H]4CS(=O)(=O)C[C@]4(C#N)C3)C2=O)cc1 1585132053 JRFJYUAAFVJURW-GKCIPKSASA-N 446.485 -0.141 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1595544026 FFJLMQMEZAMZJX-HZPDHXFCSA-N 431.541 -0.127 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1690046733 GFBBZSNOZGOAIU-SJORKVTESA-N 437.522 -0.511 30 10 IBEE C#CCN(c1nnc(Cc2ccccn2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1358965542 XCRFYVXSXQAUIN-GHTZIAJQSA-N 444.561 -0.043 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)CCNC(=O)OCc2ccccc2)CC1 1665179380 MJHXOSSKXKIMCQ-UHFFFAOYSA-N 444.535 -0.672 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2CCS(=O)(=O)NC)CC1 1690146438 NSLORQJGQYJMDL-MRXNPFEDSA-N 438.554 -0.313 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCCS1(=O)=O 1760209417 CGUJPWOTXQQOAZ-HNNXBMFYSA-N 442.567 -0.613 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CC(=O)N2CCOCC2)CC1 1286485821 ZIOJHIWOOWWFBG-UHFFFAOYSA-N 445.524 -0.759 30 10 IBEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1C[C@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1588070369 ZKROEQVTDXNYPY-YLJYHZDGSA-N 448.549 -0.082 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2ccc(C(=O)OC)cc2OC)CC1 1682836909 YGNIJUKPOKBFFR-UHFFFAOYSA-N 438.506 -0.181 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@@H](C)C1 1690672696 ZZWSNTSPHGAVAZ-LSDHHAIUSA-N 442.542 -0.472 30 10 IBEE C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O)C1CC1 1722650879 NJZKEAPZLFXYKD-AWEZNQCLSA-N 448.571 -0.685 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1C[C@H]2CCC(=O)N[C@H]2C1 1595755518 XVQKIOOJTWZXSV-CABCVRRESA-N 436.538 -0.170 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)CC1 1664525153 JDCIQNMKJGWPCC-UHFFFAOYSA-N 433.939 -0.201 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)CC1 1684236559 GDNADDFJKZZYJK-RRFJBIMHSA-N 427.527 -0.211 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CN(Cc3cccc(C)c3)CCO2)CC1 1684751389 VBEHXHCGFBYKRH-FQEVSTJZSA-N 449.577 -0.009 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1689993846 MMBBDXAXFUCUQJ-OAHLLOKOSA-N 429.568 -0.203 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C)C(=O)[C@H]1C 1690724935 ZCUFQEYRNNDYHG-ZIAGYGMSSA-N 445.567 -0.552 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)[C@H](C)C1 1705936456 REFQBXPWYMJJBG-KGLIPLIRSA-N 445.567 -0.552 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1722870250 UAAVRTSEASISGW-MJBXVCDLSA-N 425.515 -0.515 30 10 IBEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1748718532 RAGKTDBTVRJTEL-OAHLLOKOSA-N 429.568 -0.017 30 10 IBEE COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@H]1CCCO1 505701796 ZUNJCMPCLHAAIB-LSDHHAIUSA-N 445.545 -0.215 30 10 IBEE COC[C@@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1)OC 1315800981 XACQJHSTNLZHEA-IAGOWNOFSA-N 439.476 -0.375 30 10 IBEE N#Cc1cn(C2CN(C(=O)[C@@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)C2)c(=O)nc1O 1558806361 MPGGTXQKLCGMBH-RDJZCZTQSA-N 441.419 -0.453 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](C(=O)NC)C1 1690660307 DRJZEUKCIDWPHC-QWHCGFSZSA-N 427.531 -0.847 30 10 IBEE COc1cccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1O 2297638616 BCAZVYQDWDEVQV-GRHWWUNPSA-N 431.409 -0.820 30 10 IBEE Cc1nn(C)cc1/C=N/Nc1nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n[nH]1 20424261 CNAMWUJSBKWMMB-UBKPWBPPSA-N 429.470 -0.272 30 10 IBEE O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 30730742 AMJCTDBATIKENQ-YRDFTBLNSA-N 448.380 -0.402 30 10 IBEE biogenic,in-vitro CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NCCn1cnc(C#N)n1 582489132 FLIKHNUKKDEXFT-UHFFFAOYSA-N 447.521 -0.085 30 10 IBEE C#CCN(C(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]1CCS(=O)(=O)C1 757904454 LZEBOLQLULEVJQ-INIZCTEOSA-N 441.531 -0.038 30 10 IBEE Cn1nc(Br)cc1C=c1sc(=C(C#N)C#N)n(CCN2CCOCC2)c1=O 782600134 VNSYEHLYGJGTAK-UHFFFAOYSA-N 449.334 -0.235 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2sc(CS(C)(=O)=O)nc2C)CC1 1152972183 BBPMMPMHJCEDPB-UHFFFAOYSA-N 434.565 -0.850 30 10 IBEE CC[C@@H](CNS(C)(=O)=O)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1228594224 CAIYUGPGOMKCFH-HNNXBMFYSA-N 443.551 -0.098 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)OC[C@@H]2C1 1705894619 FIDFPQVFCNKUIK-ZDUSSCGKSA-N 426.437 -0.132 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](c2cnn(C)c2)C1 1722698689 KMLYODLYSNGJSB-GOEBONIOSA-N 449.537 -0.206 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@@H](CCC(N)=O)N2C(=O)c3ccccc3C2=O)CC1 468268396 AJJIVJYMHVHTBK-QGZVFWFLSA-N 441.488 -0.637 30 10 IBEE C#CCN(C(=O)NCc1ccccc1S(=O)(=O)N(C)CCO)[C@@H]1CCS(=O)(=O)C1 774214660 APWVXKXNUXNOAJ-MRXNPFEDSA-N 443.547 -0.369 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CC1 1644281834 NDQDTKXPCSUADP-AWEZNQCLSA-N 440.547 -0.377 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)C(C)(C)C)CC1 1690112101 PQQCRTBNKPFGFC-HNNXBMFYSA-N 439.586 -0.194 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1705564381 BYCKJKMVNJWVOB-KBPBESRZSA-N 430.552 -0.422 30 10 IBEE C#CCN(c1nnc(COCC)n1C[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1722371306 VFJTUPVWYKEKJL-GJZGRUSLSA-N 430.552 -0.124 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCCN(S(C)(=O)=O)CC1 1749735444 SQINJHZIIXQLGC-HNNXBMFYSA-N 447.583 -0.146 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cc(C)cn1 1760206276 VDTHQVCZIYGATL-QGZVFWFLSA-N 431.522 -0.111 30 10 IBEE Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)cc1 514286902 ABXIVLODWQEOCW-XNIJJKJLSA-N 437.434 -0.553 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN([C@@H]2CC(=O)N(c3cnccn3)C2=O)CC1 609354174 QVIRVXYYFIZIOY-OAHLLOKOSA-N 426.458 -0.013 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@]2(C(=O)OC)C[C@@H]2S(C)(=O)=O)c1 1455382134 XSZGYUMRJOVPKT-WMLDXEAASA-N 428.488 -0.696 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OC)cc2OC)CC1 1561868323 CEKIJZSLTQKEEQ-UHFFFAOYSA-N 431.492 -0.744 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(CNS(C)(=O)=O)CC1 1595537489 RXEZDPZXTKTEIG-AWEZNQCLSA-N 439.542 -0.703 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCOCC1 1595551899 XVYRVHSOAIAXHC-CQSZACIVSA-N 428.515 -0.860 30 10 IBEE O=C([C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1)N(O)CCCN1C(=O)c2ccccc2C1=O 1641854734 HRNNMXJFINJJCD-ZIAGYGMSSA-N 449.485 -0.074 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2nn(CCS(=O)(=O)CC)cc2C)CC1 1670830568 CUBRHSYCFJWRDL-UHFFFAOYSA-N 446.555 -0.757 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C)C1 1690672028 GEHSHCLZXIEXNZ-UONOGXRCSA-N 428.515 -0.862 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)O[C@H](C)C1 1705903981 BBPFELBCAQTAAF-QLFBSQMISA-N 442.542 -0.473 30 10 IBEE C=CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740858336 OPLNFLJJUUOBDO-UONOGXRCSA-N 439.542 -0.608 30 10 IBEE C#CCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1748751569 IWJHBGQJEZMWOC-INIZCTEOSA-N 434.566 -0.006 30 10 IBEE CC1(C)OB(c2cnc(N(C[C@H]3CCN(C(=O)[C@@H](O)CO)C3)C3CC3)nc2)OC1(C)C 215694728 QEVPEZARKVCGME-YOEHRIQHSA-N 432.330 -0.054 30 10 IBEE C[C@H](CC(=O)N1CC[C@H](CNS(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21 1177180495 WXZHXHGMHNIFCU-CHWSQXEVSA-N 428.536 -0.099 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)CC1 1214383312 JQIGXYYHVMRCBM-UHFFFAOYSA-N 433.490 -0.047 30 10 IBEE C#CCN1CCC(NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)CC1 1455947327 RKQXLCFSCIVPLI-SFHVURJKSA-N 441.575 -0.018 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1 1636480344 NLRQYNDPPWTYSG-UHFFFAOYSA-N 428.540 -0.008 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N3CCOC[C@@H]3C(=O)NCC(=O)OCC)cc2C1=O 1639511571 WEGRMDICHUAXNI-MRXNPFEDSA-N 429.429 -0.011 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)O[C@H](C)C1 1705903979 BBPFELBCAQTAAF-KFWWJZLASA-N 442.542 -0.473 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(O)CCO[C@H]2C)CC1 1722449894 STGFPVPJVKVFQQ-KSFYIVLOSA-N 444.536 -0.094 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2nncn2CC)CC1 1740705006 AHRHPHIUIIUXNT-OAHLLOKOSA-N 425.497 -0.145 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H](C)O[C@@]2(CCOC2)C1 1760515288 CLIMJIZJBPTSAE-DEYYWGMASA-N 442.542 -0.425 30 10 IBEE C=C[C@@]1(CO)COCCN1S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2270511129 XBWYXMPEMHRDHB-MAUKXSAKSA-N 428.463 -0.055 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CCN3CCOCC3)c2=O)cn1 732561909 WJQOAXWOZIFDKI-UHFFFAOYSA-N 444.561 -0.514 30 10 IBEE O=C(CCCCC/N=C1/NS(=O)(=O)c2ccccc21)N1CC2(C[C@H](O)CNC2=O)C1 1177693741 XLDAJPSKSJONKM-AWEZNQCLSA-N 434.518 -0.005 30 10 IBEE COCCOCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1698223704 SJSNLQASZKRVDH-KRWDZBQOSA-N 439.476 -0.373 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1705843591 JJYAWVZHYHBMKJ-CQSZACIVSA-N 428.515 -0.908 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H]1c1nncn1C 1740960568 UZORKANGCQGHQP-ZIAGYGMSSA-N 434.526 -0.048 30 10 IBEE COc1cc(S(N)(=O)=O)cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)c1OC 1891387254 HDKNZFKUBOGOLI-UHFFFAOYSA-N 432.462 -0.026 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](C)(C(=O)NC)C1 1540862468 BVIKQVSZFIUYDL-YVEFUNNKSA-N 427.531 -0.847 30 10 IBEE C=CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1)C1CC1 1595020659 LGPWZYISBSRWGE-CYBMUJFWSA-N 447.583 -0.017 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N[C@@H](C)CC)CC1 1595537786 XKNNREYFRBCUFJ-JKSUJKDBSA-N 446.556 -0.432 30 10 IBEE C=CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1 1705819113 DJUNIARVNJNHHO-CQSZACIVSA-N 433.556 -0.188 30 10 IBEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1749427745 UDUDSMQAEIOPED-CABCVRRESA-N 439.542 -0.209 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@]2(CCOC2)C1 1760516583 QWPOSKOWCRIOQB-SUMWQHHRSA-N 428.515 -0.814 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@H]1CCC(=O)N1 1761497956 ANNIMNYNTVUMNC-UMVBOHGHSA-N 436.542 -0.657 30 10 IBEE CC(C)(C)OC(=O)NC1(C(N)=O)CN(C(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 2267549397 LXDJGNQWKBEGRE-UHFFFAOYSA-N 447.301 -0.020 30 10 IBEE CC1(C)OB(c2sc(S(=O)(=O)NCC(O)(CO)CO)cc2Cl)OC1(C)C 2282827942 GSMNKHCQSDFZKR-UHFFFAOYSA-N 427.737 -0.305 30 10 IBEE CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2ccnn2-c2ccccc2)c1=O 790361623 XGJHLHLSHRGBIV-UHFFFAOYSA-N 440.510 -0.329 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN4CCOC[C@]4(CO)C3)CC2)cc1 1178894773 YTUXDDOOUMDDML-OAQYLSRUSA-N 448.545 -0.136 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2nc(COc3ccccc3)n[nH]2)CC1 1234576657 DGLULHVKFCQOLC-UHFFFAOYSA-N 433.494 -0.322 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1Cc1nncn1CC)[C@H]1CCS(=O)(=O)C1 1358955030 CLKHQTJMPMFTLL-AWEZNQCLSA-N 434.526 -0.297 30 10 IBEE C#CCN1CCN(c2nnc(Cc3ccccn3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1359036919 OAJFTDURKLROKY-UHFFFAOYSA-N 444.561 -0.041 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)NC[C@H]2C1 1540897931 VYBUFCFEARLGRS-AWEZNQCLSA-N 437.526 -0.671 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)CC1 1631001704 XDIDYRNJLMVBFT-UHFFFAOYSA-N 431.522 -0.283 30 10 IBEE C#CCN1CCN(c2nnc(-c3ccc4c(c3)OCO4)n2CCS(=O)(=O)NC)CC1 1740692761 NDHYLAIUVGHRRP-UHFFFAOYSA-N 432.506 -0.022 30 10 IBEE C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 216151798 JBIWCJUYHHGXTC-JCJKBRQCSA-N 444.440 -0.348 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CC(=O)N(CCOC)C1 1286272308 AYANQLDMVGPHBL-ZNMIVQPWSA-N 426.543 -0.159 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](OC)C1 1286790565 GFZPYGGHCIUMCR-CABCVRRESA-N 442.542 -0.472 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@](C)(O)CCOC)[C@H]1CCS(=O)(=O)C1 1300479213 JMXONRGNSBADIY-HNAYVOBHSA-N 441.554 -0.170 30 10 IBEE C#CCN(CC#CC)c1nnc(C(=O)Nc2ccccn2)n1C[C@]1(O)CCS(=O)(=O)C1 1300555440 YMNIVLTUJMHSHW-HXUWFJFHSA-N 442.501 -0.062 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C)COC2)CC1 1359035940 JARGKIBJEWRYAO-INIZCTEOSA-N 438.554 -0.597 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1689977800 DBFPVLJEZOKSIS-KBXCAEBGSA-N 425.511 -0.806 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1740624556 JRDLPRVOLMWVHZ-CQSZACIVSA-N 443.551 -0.928 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC2CC2)CC1 1749650670 FBHAOOPKODXPDO-CQSZACIVSA-N 425.559 -0.278 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(OC)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1301492343 FTSPQKJHBXGWIU-HNNXBMFYSA-N 439.476 -0.597 30 10 IBEE CCCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1547255823 BUSYOKUVLQPUEG-SUMWQHHRSA-N 443.505 -0.421 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccccc2OC(F)F)CC1 1588199357 NBANUBOLVHXFGU-UHFFFAOYSA-N 430.433 -0.370 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1689993845 MMBBDXAXFUCUQJ-HNNXBMFYSA-N 429.568 -0.203 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@@](C)=O)CC1 1740552649 OPVWLFJMBQKPBS-JDBVMXIESA-N 429.568 -0.020 30 10 IBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCCS1(=O)=O 1740679839 KZIWPBZFQNVMSI-GJZGRUSLSA-N 447.583 -0.058 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1740782294 LOJRIFRUQBDETC-KBPBESRZSA-N 433.556 -0.190 30 10 IBEE N#C[C@]1(F)CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1750377787 IFHYFCFWZFVQLW-IAGOWNOFSA-N 426.474 -0.494 30 10 IBEE COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1 31274353 WYUSVOMTXWRGEK-MOCLWXCZSA-N 427.464 -0.539 30 10 IBEE C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H]3C[C@@H]12 504768825 OLTZZXRGVSYTGW-NDGOELPISA-N 427.538 -0.332 30 10 IBEE biogenic C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O 726042926 PBAWCBYRXRQNKW-UHFFFAOYSA-N 448.457 -0.448 30 10 IBEE CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)N[C@H]1CCN(O)C1=O 1141380444 PVBBEPPPSWSTDZ-HNNXBMFYSA-N 426.495 -0.259 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NCC)ccc2F)CC1 1175514961 LLNLJECHMHRTHJ-UHFFFAOYSA-N 432.499 -0.651 30 10 IBEE N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3CCOC[C@]3(CO)C2)CC1 1308110408 JUGMEGYGCPTRQD-RBBKRZOGSA-N 431.512 -0.087 30 10 IBEE Cn1cc(C(=O)NC[C@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)cn1 1627517332 DVIQVJJSHQWNDY-MRXNPFEDSA-N 430.490 -0.009 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)[C@@H](CC(=O)OCC)C(F)(F)F)CC1 1654309329 XCJBJZIFVQHZCS-ZDUSSCGKSA-N 427.445 -0.043 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 1740627046 OEWUXZMOZNEBAL-OAGGEKHMSA-N 442.563 -0.014 30 10 IBEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12 146830932 OFVLGDICTFRJMM-MWEGQJDDSA-N 444.440 -0.214 30 10 IBEE C#CCN(CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C)[C@H]1CCS(=O)(=O)C1 251902600 WNGNENCBRVWHOA-ZFWWWQNUSA-N 425.532 -0.266 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C[C@@H]2CCCO2)c1=O 512719604 DIHIHZSLBKTNNP-INIZCTEOSA-N 443.529 -0.333 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(N)=O)CCOCC1 1507981277 JNCFIKMCYSIPJI-AWEZNQCLSA-N 442.542 -0.485 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc3ncc(Br)cn3n2)CC1 1650848820 KBXKJKWRAYSHNK-UHFFFAOYSA-N 427.284 -0.283 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)CCC(=O)N3)CC1 1665179411 NMGDZEFBLMCCEO-UHFFFAOYSA-N 446.938 -0.001 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1689997248 YTPWVAUYRLOLSH-JKSUJKDBSA-N 437.522 -0.557 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)CC)CC1 1690124155 GLXZITDEVJILJL-VQIMIIECSA-N 440.570 -0.473 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@](C)=O)CCC1 1705551985 UHMQZPAQKPSAGD-ASHKIFAZSA-N 429.568 -0.018 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCSC1 1760521960 ITHGJDAGEXODIC-UONOGXRCSA-N 444.583 -0.145 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CCS(C)(=O)=O)C1CC1 809918710 LOZDHOBJPARNJO-CQSZACIVSA-N 433.556 -0.190 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC(C)(C)C1 1300465370 MBYONEPQQOPLRG-INIZCTEOSA-N 440.570 -0.209 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1300734626 ZHAUVMKRSICFSX-KBPBESRZSA-N 441.583 -0.189 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(C(=O)COc3ccccc3)C2)CC1 1302925105 WPKKWVQQUDJWOW-GOSISDBHSA-N 448.545 -0.084 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccn(C)n2)CC1 1359036439 WRBMJPLKWGFYDL-KRWDZBQOSA-N 448.553 -0.852 30 10 IBEE C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC)C1CC1 1507994128 XDRXUKBXCITYLM-AWEZNQCLSA-N 448.571 -0.685 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](CC)OC)[C@H]1CCS(=O)(=O)C1 1539203482 QTHUBRDWUJVWPI-KKUMJFAQSA-N 447.583 -0.060 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CC3CC3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1760272040 WTFRBNKCZWWBEW-FQEVSTJZSA-N 435.550 -0.254 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@H](O)CNC(=O)OC(C)(C)C 2247859424 VJNNNFOCHPRUON-NSHDSACASA-N 425.295 -0.270 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)CC1 543716172 FYYXMCKKQAJBHH-VQIMIIECSA-N 438.550 -0.531 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cnc3onc(C4CC4)c3c2)CC1 1622498662 QWRJIGMAHHQKHW-UHFFFAOYSA-N 425.492 -0.126 30 10 IBEE Cc1nnc2n1C[C@H](C(=O)N(C)C)N(C(=O)CC/N=C1/NS(=O)(=O)c3ccccc31)C2 1640375170 PMJIGCFAONGHSY-CQSZACIVSA-N 445.505 -0.486 30 10 IBEE C#CCN(c1nnc(C(C)C)n1CC1(O)CCS(=O)(=O)CC1)[C@H]1CCS(=O)(=O)C1 1705562213 YWUAOCIXVMYACO-HNNXBMFYSA-N 444.579 -0.032 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C2CC2)C(=O)C1 1722730208 LICZHYRFNQNEEL-UHFFFAOYSA-N 436.538 -0.188 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2CCN(S(=O)(=O)c3cccs3)C2)C1=O 557362944 INZQBSALFXMHBO-GFCCVEGCSA-N 440.503 -0.148 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@]2(CNC(=O)OC(C)(C)C)CCCOC2)CC1 1455114351 CRKCEFPAHSZIIR-IBGZPJMESA-N 444.554 -0.080 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(C)COC1)[C@H]1CCS(=O)(=O)C1 1740628195 WDWPHRYSPCGTDS-CABCVRRESA-N 442.563 -0.157 30 10 IBEE C#CCN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN1S(C)(=O)=O 1740662455 SFGZOFAURLHBCX-ZIAGYGMSSA-N 432.572 -0.228 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](CNC(C)=O)C1 1740709842 RTZAFZIWRDTGIH-ZFWWWQNUSA-N 444.583 -0.404 30 10 IBEE C=CCNC(=O)NC(=O)CS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 1882515006 REUVKKQYEMTTRT-ZDUSSCGKSA-N 427.435 -0.207 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN([C@@]3(C(=O)OC)CCOC3)CC2)cc1 1167317576 DQDVQZHAUWGVTK-FQEVSTJZSA-N 435.502 -0.312 30 10 IBEE N#Cc1cn(CCNC(=O)Cn2nc(Br)c(Br)n2)c(=O)nc1O 1167526795 DVNQIDWDMSUXCV-UHFFFAOYSA-N 447.047 -0.247 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)N(C)C)C1 1301556105 FWEYDMOVJYYCQY-HUUCEWRRSA-N 447.583 -0.147 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC1 1463163662 BSLSKCUEVHHTLU-UHFFFAOYSA-N 430.530 -0.032 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCN(S(C)(=O)=O)C1 1507518606 VVWNAXCLZRRDLL-MJBXVCDLSA-N 432.572 -0.372 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@@H](N2CCN(CC)CC2)C1 1540869449 NHORZLRLOIDWHO-SJORKVTESA-N 430.557 -0.252 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@]3(C2)CN(Cc2ccccc2)C(=O)CO3)C1=O 1583344226 IKKPYQMPCVTQKX-QFIPXVFZSA-N 440.456 -0.007 30 10 IBEE C#CCN1CCC[C@@H](NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)C1 1634555152 RMTOUSQXYWXJHW-SJLPKXTDSA-N 441.575 -0.018 30 10 IBEE C#CCN(CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CCS(=O)(=O)C1 1642189783 XEXQAMUEKIXROI-INIZCTEOSA-N 427.548 -0.495 30 10 IBEE CC(C)O[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCNS(C)(=O)=O)CCOC1 1706680948 VOXLBWGCRAXELI-QAPCUYQASA-N 442.542 -0.013 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(C)(C)C(=O)NC)[C@H]1CCS(=O)(=O)C1 1722358312 GLGZLQXXPCVBMX-AWEZNQCLSA-N 438.554 -0.185 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCO[C@H]1C 1760233183 KAONYCGCHZLXRL-MPGHIAIKSA-N 427.527 -0.390 30 10 IBEE CN(C)S(=O)(=O)N1CCCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 461301311 KTORAEAKVVFNHQ-UHFFFAOYSA-N 429.524 -0.823 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1286592745 TWHPLEZJQLFNLJ-HOTGVXAUSA-N 442.542 -0.472 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCS(=O)(=O)C1 1300308384 BVMZVMUKYOTSBA-ZNMIVQPWSA-N 445.567 -0.496 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@]2(CCOC2)C1 1301501542 ZAVZXILEVGNZPV-KBXCAEBGSA-N 425.511 -0.522 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCS(=O)(=O)C2)CC1 1359028784 DRSMPHKHPVWSGO-LSDHHAIUSA-N 444.583 -0.922 30 10 IBEE C=CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(=O)NC)C1 1359337176 LAYVJMAGGYDZQD-QWHCGFSZSA-N 432.572 -0.241 30 10 IBEE CC(C)O[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCS(=O)(=O)N(C)C)CCOC1 1360348559 YIJDKXKSSNNCMD-CRAIPNDOSA-N 442.542 -0.061 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCN1CCCO 1539178325 GUQNUGBYRDZYIP-IAGOWNOFSA-N 440.570 -0.473 30 10 IBEE CC(=O)NCCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1596702987 LEYIUIQXLHSGRN-KRWDZBQOSA-N 436.476 -0.510 30 10 IBEE Cc1nnc(N2CCC(N(C)S(C)(=O)=O)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1707885509 PRHAVKREBRIPIZ-MSUUIHNZSA-N 437.526 -0.027 30 10 IBEE C=CC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1740833178 MPORHMOQZXNJGU-GUYCJALGSA-N 447.583 -0.160 30 10 IBEE CC(C)(C)OC(=O)NC1(C(N)=O)CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)n[nH]2)C1 2255824441 ICAKGJWYLHWNDF-UHFFFAOYSA-N 435.290 -0.087 30 10 IBEE Nc1ncnc2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 2297638638 PXGWMPANXMXQTA-YGSHXTJESA-N 430.381 -0.626 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)[C@@H](C)CS(C)(=O)=O 1286814922 YEHCITXKKMDJSB-AWEZNQCLSA-N 447.583 -0.016 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1301458385 URMWLLWTGUUOIZ-HZSPNIEDSA-N 426.499 -0.268 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCOC2=O)CC1 1507730166 NPPXBIFYKWESOZ-MRXNPFEDSA-N 436.538 -0.222 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1539517408 NEGFYGPAPDUCEM-UONOGXRCSA-N 442.567 -0.711 30 10 IBEE N#CC1(C[C@H](O)CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)CCOCC1 1559639862 FHCKFRFEBJCFER-HOTGVXAUSA-N 435.568 -0.808 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1588024533 GMORJEPTLJIMPI-FOIQADDNSA-N 448.549 -0.381 30 10 IBEE C#CCN(CC#CC)c1nnc(C(=O)N2CCCC2)n1CC1(O)CCS(=O)(=O)CC1 1588170781 NKWBNAYBMBILAG-UHFFFAOYSA-N 433.534 -0.083 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(CC)CC)nnc1N1CCN(S(C)(=O)=O)CC1 1722692160 GFKNONVAYYQNDS-UHFFFAOYSA-N 441.558 -0.420 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](N2CCCC2=O)C1 1722698579 IDFUTZIVCMLPLZ-LSDHHAIUSA-N 436.538 -0.317 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)CC1 1722698900 OSODOLMWVALGNF-HNNXBMFYSA-N 426.543 -0.749 30 10 IBEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cn(C)c(=O)n(C)c3=O)CC2)CC1 1889324935 KJJPISSCENRCRB-UHFFFAOYSA-N 431.537 -0.654 30 10 IBEE CN1CCN(S(=O)(=O)N2CCN(C(=O)[C@@](C)(C#N)CC(=O)OC(C)(C)C)CC2)CC1 505784858 ZJIYIQFGTIRRBV-LJQANCHMSA-N 443.570 -0.116 30 10 IBEE C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 522859590 KHCSBYZPGHCLTM-DOTOQJQBSA-N 434.518 -0.227 30 10 IBEE C#CCSCCn1c([C@@H](C)OCCOC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1300740647 ABVGABOJJNVEDS-CABCVRRESA-N 436.538 -0.485 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)CC1 1478372131 NZXBMEISHFSCTL-SFHVURJKSA-N 433.534 -0.170 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCN(CC)CC3)nc2)CC1 1563422801 CPUGMIBCTWNXLK-UHFFFAOYSA-N 449.581 -0.482 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(OC)CCOC1 1748857530 CCHMGIPNKFRQQO-APWZRJJASA-N 437.522 -0.511 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 755252671 BICZVVFNHUGRHB-KRWDZBQOSA-N 449.552 -0.214 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cncn1 1300805494 FMYJUTYFGIACBK-CRAIPNDOSA-N 434.526 -0.105 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)NC(C)C)CC2)c1 1451219279 GWNMBDZUPATNGS-UHFFFAOYSA-N 428.536 -0.401 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2nnc3n2CCC3)CC1 1507722430 WUDMXBKIIYCJNY-AWEZNQCLSA-N 433.542 -0.771 30 10 IBEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1593747195 RNQCIRVTKKKNOU-HNNXBMFYSA-N 442.542 -0.470 30 10 IBEE N#C[C@]12CN(C(=O)N[C@H]3CCCN(CCN4CCOCC4)C3)C[C@H]1CS(=O)(=O)C2 1637976792 UZWGXPAJYVDPME-JENIJYKNSA-N 425.555 -0.637 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(O)CC1)[C@H]1CCS(=O)(=O)C1 1705560036 HSCMVFWJCHLEDM-OLZOCXBDSA-N 431.540 -0.960 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@@]2(CNC(=O)C2)C1 1705938059 LRAPLVPCAAPKGF-LJQANCHMSA-N 436.538 -0.282 30 10 IBEE C[C@@H]1CCO[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1712835730 LOGDEQVSYVBBMX-FPCVCCKLSA-N 440.526 -0.235 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)NC(C)C 1740592197 SWYZATNAUUKZNO-OAHLLOKOSA-N 426.543 -0.015 30 10 IBEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC)[C@@H]1CCS(=O)(=O)C1 1740627281 PCRVTVCXQYQNPS-CABCVRRESA-N 445.567 -0.352 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCc2nn(C)c(=O)cc2C1 1740782775 OUCYIZVOOAICMW-MRXNPFEDSA-N 449.537 -0.157 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1740951104 CIQSOQKZSFHVKV-CYBMUJFWSA-N 425.453 -0.559 30 10 IBEE CS(=O)(=O)CCOCCn1c(COc2ccc(C#N)cc2)nnc1N1CCNC(=O)C1 1750207636 RMGBXHGVRFOSAO-UHFFFAOYSA-N 448.505 -0.274 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CC(=O)N(C)C)CC1 1760265883 LFFQLPZUSNKCFL-OAQYLSRUSA-N 432.525 -0.016 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)NCC1CC1)[C@@H]1CCS(=O)(=O)C1 1300492247 MDDWGUXPYRKXGQ-CABCVRRESA-N 434.522 -0.618 30 10 IBEE C#CC1(O)CCN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)CC1 1301219493 LDYKYELHWYYKLG-MRXNPFEDSA-N 428.532 -0.245 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCN(c3ccc(C#N)cc3)C2=O)CC1 1312487492 XIVOZVQXXRCPNA-GOSISDBHSA-N 444.517 -0.152 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)C[C@@H]12 1453567721 HOYIWEZVKKZOBA-LZWOXQAQSA-N 441.531 -0.224 30 10 IBEE C=CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC)C1CC1 1507994131 XDRXUKBXCITYLM-CQSZACIVSA-N 448.571 -0.685 30 10 IBEE C#CCCCn1c([C@@H]2CCOC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1689930178 LZHJQRAZKWJKEU-OAHLLOKOSA-N 428.497 -0.338 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1690109001 CHZGYXUIEJCICQ-QGZVFWFLSA-N 449.581 -0.307 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1690527162 KNSXBDOSZCWUQT-INIZCTEOSA-N 428.559 -0.045 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1690671044 NZJNVDPUPXWDTM-INIZCTEOSA-N 440.508 -0.095 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1705631850 BNLGIIQXXPINIQ-HNNXBMFYSA-N 428.497 -0.743 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc2C1=O 514528673 LULFCYLUPXVYGL-UHFFFAOYSA-N 448.501 -0.197 30 10 IBEE CCOc1ccc(/C=N/Nc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1O 607731478 JNCRHPSBJBTLRV-LDUFGPDISA-N 446.420 -0.306 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)N[C@H](C)COC)n(C[C@@H]3CCCO3)c2=O)cn1 732561615 RLYAKKBWINXIIH-ZBFHGGJFSA-N 445.545 -0.041 30 10 IBEE C[C@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)cn2)C[C@@H](C)O1 762447539 XBOWDMHDOGRRTA-DAYGRLMNSA-N 443.508 -0.344 30 10 IBEE CC(C)(C)OC(=O)N1CCN(C(=O)N2CCN(C(=O)NCC(=O)NCC#N)CC2)CC1 1312663029 WXPJXIDPZRTBBU-UHFFFAOYSA-N 437.501 -0.374 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1539200558 KSALIRCMEGEBOK-DNVCBOLYSA-N 438.554 -0.890 30 10 IBEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 1588054680 PLBXNSZGXWPCMX-GJZGRUSLSA-N 443.551 -0.427 30 10 IBEE N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@@H]32)cc1 1638771467 DVWMXZUWJWBTLP-HOTGVXAUSA-N 427.504 -0.093 30 10 IBEE C=CCNC(=O)Cn1c(-c2nn(CC)c(=O)c3ccccc23)nnc1N1CCNC(=O)C1 1690669241 YYBUUPWUPRBWMW-UHFFFAOYSA-N 436.476 -0.087 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1705566371 NFFBWMHTDXXECN-HUUCEWRRSA-N 430.552 -0.157 30 10 IBEE COCCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C#N)o2)CC1=O 1712487923 VUMSMPJQLSAQSB-AWEZNQCLSA-N 448.505 -0.012 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1740624552 JRDLPRVOLMWVHZ-AWEZNQCLSA-N 443.551 -0.928 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)CCS(C)(=O)=O 1749721575 OFWOSVWVDIFDBY-UHFFFAOYSA-N 433.556 -0.404 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@@H]1C 1760175476 KKCSCKCUHLGCAH-HOTGVXAUSA-N 426.543 -0.599 30 10 IBEE C=CCCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760427657 GGPQFZFQGWDFAI-LSDHHAIUSA-N 436.538 -0.317 30 10 IBEE C=CCOCCNC(=O)C(=O)Nc1cc(S(=O)(=O)N2CCN(C)CC2)ccc1OC 679532499 VBCJWGKDKYJLRG-UHFFFAOYSA-N 440.522 -0.111 30 10 IBEE C=Cn1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CCN3CCOCC3)c2=O)cn1 772277359 HTLDPEVCGMPPCW-UHFFFAOYSA-N 442.545 -0.433 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](CC)C1 1301500725 OWRMJHWGAZCWFW-GJZGRUSLSA-N 442.542 -0.472 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(C(=O)NCCOC)CC1 1540869396 LGBDZZNGUPSIAW-HNNXBMFYSA-N 433.513 -0.490 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C)c(NS(C)(=O)=O)c2)CC1 1623060117 WVVYKHASODTDLT-UHFFFAOYSA-N 429.524 -0.016 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)NCc2ccc(Cl)cc2)CC1 1632961081 SVFQMLHKPDKEKM-UHFFFAOYSA-N 427.914 -0.249 30 10 IBEE COC(=O)[C@H]1CN(C)C(=O)CN1CC(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 1655004777 FBESOYSKZDWQJP-QZTJIDSGSA-N 431.468 -0.150 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCO[C@H]1C 1705583443 YJMCHGYKDJFXIZ-BXWFABGCSA-N 437.522 -0.776 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCN(C(C)=O)CC1 1770220983 QDHRMAWQVICWKJ-FHWLQOOXSA-N 447.540 -0.105 30 10 IBEE CNS(=O)(=O)CCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282504971 WWVSAWMRCJUIHW-UHFFFAOYSA-N 425.363 -0.589 30 10 IBEE CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12 199039904 NWXMGUDVXFXRIG-GCFPGRGPSA-N 444.440 -0.371 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 508940088 WRWKVEFECBFXHF-KBPBESRZSA-N 448.571 -0.733 30 10 IBEE C#CCN(C(=O)Cn1cnc2c(c(Br)nn2C)c1=O)[C@@H]1CCS(=O)(=O)C1 729333113 MRDMZCFNVCYFGQ-SNVBAGLBSA-N 442.295 -0.459 30 10 IBEE C[C@H](CC(=O)N1CCN(S(C)(=O)=O)[C@H](C)C1)/N=C1/NS(=O)(=O)c2ccccc21 1147370645 PRZJMZVSERIHAG-CHWSQXEVSA-N 428.536 -0.004 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@]2(COC)CN(C(=O)OC(C)(C)C)CCO2)CC1 1157008732 BVRMYXIGUUVNQH-NRFANRHFSA-N 438.525 -0.468 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCC(=O)NCCC)[C@@H]1CCS(=O)(=O)C1 1286383582 YATLPIHMJRRZOU-OAHLLOKOSA-N 438.554 -0.041 30 10 IBEE C#CCN(c1nnc([C@@H](C)OCCOC)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1286385520 NQBWKSQPZWOWMM-CABCVRRESA-N 427.527 -0.283 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2OCC[C@H]2COC)n1C[C@@]1(O)CCS(=O)(=O)C1 1286470138 QPRRCTSJUCPSKS-BXWFABGCSA-N 442.538 -0.362 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCSC2)CC1 1286470799 CICNJLOQHICLSH-PBHICJAKSA-N 428.584 -0.489 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@H]2C1 1300411316 RZKVTZPQACFBNP-GJZGRUSLSA-N 437.526 -0.762 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1358891054 YZSZKRJGFNATGU-DLBZAZTESA-N 440.570 -0.209 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1588923732 KTCSMUQKEJJTLH-GOEBONIOSA-N 448.549 -0.370 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)s2)CC1 1636479463 BTQWMLCMKQLDEL-UHFFFAOYSA-N 449.352 -0.148 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)[C@@H](C)CSC)CC2)CC1 1636479973 JFCPDCYMVJCKGB-HNNXBMFYSA-N 430.596 -0.164 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)C[C@H]2CC(=O)OC)cc1 1642446186 OFNTVZFZGJUSIT-CQSZACIVSA-N 428.488 -0.600 30 10 IBEE C#C[C@@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 1653852060 RHWXGKPZOPKWKD-MRXNPFEDSA-N 435.502 -0.375 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC(N)=O 1690175304 UKLPESPWYIYNQS-ZIAGYGMSSA-N 444.583 -0.323 30 10 IBEE C#CCSCCn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1705664077 JRIURKCHAWYWNW-MRXNPFEDSA-N 442.549 -0.347 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1300683099 WOGQDSPDRFVKMH-HTXNQAPBSA-N 440.508 -0.302 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1359321078 ZSQWBYWLZRNAQE-LBTNJELSSA-N 425.511 -0.440 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H]2CC[C@H](CO)O2)CC1 1507720978 HNYDVGGZXHJZTL-OWCLPIDISA-N 426.543 -0.817 30 10 IBEE COCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1555724480 BTEFWUNYVOFEJS-YOEHRIQHSA-N 446.505 -0.284 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@H](NC(=O)NC2CC2)C1 1595569337 FIBJOCBGUOLZBM-HNNXBMFYSA-N 430.513 -0.257 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CC)n2CCNS(=O)(=O)Cc2ccon2)CC1 1690148495 JGFBIMCJIKAHME-UHFFFAOYSA-N 449.537 -0.086 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)[C@H](C)C1 1705930865 XTXGQNPENIJHSN-CHWSQXEVSA-N 448.571 -0.844 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@]2(O)CCN(C)C2)CC1 1749008799 BOQAFEHIJRCMMG-IERDGZPVSA-N 429.525 -0.738 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCCO2)nnc1N1CCN(CC(=O)NCC)CC1 1749740831 KOZZSWCTXQLEKE-MRXNPFEDSA-N 440.570 -0.012 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2occc2C)c(=O)n1CCN1CCOCC1 440373985 JRMRZEAWUCYTCX-UHFFFAOYSA-N 428.514 -0.051 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1C[C@@H]1CCCO1 440377498 CYSGHQKYTZEPKA-INIZCTEOSA-N 440.481 -0.085 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cccc([N+](=O)[O-])c2)c(=O)n1CCN1CCOCC1 603825984 LYZUMZSKECKXKC-UHFFFAOYSA-N 443.485 -0.601 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(=O)N(C)C 729669106 IXCRWBMVHRVFHU-UHFFFAOYSA-N 436.497 -0.549 30 10 IBEE C#CCN(C(=O)c1ccc(S(=O)(=O)CC(=O)N(C)C)cc1)[C@H]1CCS(=O)(=O)C1 1116126901 QLBLUSKMMWMYDH-HNNXBMFYSA-N 426.516 -0.189 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCC(=O)N(C)C)CC1 1507733581 DOSQVRMYQOIFOK-UHFFFAOYSA-N 429.525 -0.042 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H]2CCCN2C[C@@H]1C 1508075226 PMFZYSBFURTGOF-SOUVJXGZSA-N 425.559 -0.137 30 10 IBEE CS(=O)(=O)CC1(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)COC1 1543122058 PJQISAYDRULABP-UHFFFAOYSA-N 427.504 -0.548 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCOc2ccc(S(C)(=O)=O)cc2)CC1 1632961166 UGMTWEOQJGUFIC-UHFFFAOYSA-N 429.520 -0.529 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCCO3)n2CCNS(=O)(=O)Cc2ccon2)CC1 1705643625 MUQQGQRLLXVDHG-QGZVFWFLSA-N 449.537 -0.008 30 10 IBEE CNC(=O)[C@@H]1CN(c2nnc(CC3CC3)n2CCN/C(O)=C2\N=CC=CC2=O)CCO1 1729693276 YLQWSVGZXQYBTG-UHHPSXQGSA-N 429.481 -0.292 30 10 IBEE C=CCCOCCn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1749459342 GWUAYSUEEDIZNU-QGZVFWFLSA-N 442.524 -0.121 30 10 IBEE Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCCCN3CCOCC3)[C@H]2O)cc1 245380753 KIPZUOHRYRCMSU-RMMWZPCPSA-N 442.534 -0.135 30 10 IBEE C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1CCN1CCN(C(C)=O)CC1 1300675344 PPQUDXGFMWICPK-UHFFFAOYSA-N 431.541 -0.349 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CC(=O)N(c3c(F)cccc3F)C2)CC1 1312400510 KNSFGJOTWBEMBD-ZDUSSCGKSA-N 441.460 -0.135 30 10 IBEE C#CCN(c1nnc(COCC)n1CCC[C@@H]1NC(=O)NC1=O)[C@@H]1CCS(=O)(=O)C1 1358967287 HKAUUSLUPLLECN-KGLIPLIRSA-N 438.510 -0.571 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CCNC(=O)C2CC2)CC1 1359047295 ZWAFPEDXVCYDBS-UHFFFAOYSA-N 441.536 -0.108 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1588070326 YTPWVAUYRLOLSH-HOTGVXAUSA-N 437.522 -0.557 30 10 IBEE C[C@H](CC(=O)N1CCO[C@@H](CS(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21 1652923023 RROBCWQKEXWPLC-CHWSQXEVSA-N 429.520 -0.224 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CCOC 1705583283 UOSAHAJRCHQHHS-LPHOPBHVSA-N 439.538 -0.529 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCO[C@@H]2CCOC2)CC1 1722431368 OPVJBQXDGCJPNV-IAGOWNOFSA-N 440.570 -0.161 30 10 IBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 563274923 ZHUWRYNCCVYXLV-UKRRQHHQSA-N 443.551 -0.388 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 755241941 BLPFWIQKCCOWFY-MRXNPFEDSA-N 435.525 -0.604 30 10 IBEE C#CCN(c1nnc([C@H](C)OCCOC)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1286385521 NQBWKSQPZWOWMM-GJZGRUSLSA-N 427.527 -0.283 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CC[C@H](S(C)(=O)=O)C1 1508085373 GKYXWFHBKDFIMD-LBPRGKRZSA-N 436.494 -0.069 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCC(C#N)CC3)n2C[C@H]2COCCO2)C1 1519561059 ANVWOAYDJDBETL-HOTGVXAUSA-N 440.526 -0.234 30 10 IBEE COC[C@H](F)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1697776851 LJZZNQBPDBMRSQ-HZPDHXFCSA-N 427.440 -0.052 30 10 IBEE C=C[C@]1(CO)COCCN1S(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2270511130 XBWYXMPEMHRDHB-YJBOKZPZSA-N 428.463 -0.055 30 10 IBEE CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C1 557980729 QQBULXFPLWHQME-MRXNPFEDSA-N 428.536 -0.140 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCC[C@@H]1NC(=O)NC1=O 1539296523 QVKNCNXXNSNIDH-KGLIPLIRSA-N 435.510 -0.661 30 10 IBEE CS(=O)(=O)NCCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1555816450 MAWGNECRIPTESE-MRXNPFEDSA-N 444.521 -0.030 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CC1 1584999940 GKNFQJRANNQBAC-SFHVURJKSA-N 445.495 -0.988 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H](CCC(N)=O)NC(=O)OCc2ccccc2)CC1 1626966941 XBEXVZUYVREGBW-SFHVURJKSA-N 443.504 -0.560 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CCNC(=O)C2CC2)CC1 1690137384 WZIMTVDZRLNWCC-UHFFFAOYSA-N 429.525 -0.092 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCS(=O)(=O)N(C)C)CC1 1740705820 MYNUUTPTBIIXEF-INIZCTEOSA-N 438.554 -0.361 30 10 IBEE O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@]2(C(=O)NCC#CCNC(=O)[C@@]56[C@@H]7[C@H]8C(=O)[C@@H]5[C@@H]5[C@@H]8C[C@@H]7[C@H]56)[C@@H]1[C@H]3[C@@H]42 669716671 KPRQDJDEKYCYTK-UYHMZGHDSA-N 428.488 -0.124 30 10 IBEE COCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccoc2)c1=O 727415401 NTQHKVWAFUNRSC-UHFFFAOYSA-N 432.502 -0.899 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@](C)(O)CCOC)[C@H]1CCS(=O)(=O)C1 1300479215 JMXONRGNSBADIY-KXBFYZLASA-N 441.554 -0.170 30 10 IBEE C#CCN(c1nnc(-c2noc3c2COCC3)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1358962647 UDXDETMZODFZGI-ZDUSSCGKSA-N 448.505 -0.231 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1507518605 VVWNAXCLZRRDLL-MELADBBJSA-N 432.572 -0.372 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1508084514 CHXCAXXMEOAHKL-CVEARBPZSA-N 444.540 -0.726 30 10 IBEE C#CCN(C)c1nnc(CN2CCCC2=O)n1CCS(=O)(=O)N1CCSCC1 1539190554 MLYRYIXYWBYLCD-UHFFFAOYSA-N 426.568 -0.152 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)CCN1CCOCC1 1595752634 CDTYKFYDJQREOU-UHFFFAOYSA-N 440.570 -0.117 30 10 IBEE C#CCN(c1nnc(-c2ccccn2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1689986333 NIYUWMJTTHPUIR-CQSZACIVSA-N 438.535 -0.484 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1722372019 ODALGXHSKCYGIH-HNAYVOBHSA-N 437.522 -0.821 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H]1CC(=O)N(CCOC)C1 1748846514 HXSNTSSOGXFNQO-SJORKVTESA-N 433.534 -0.252 30 10 IBEE C=C(C)COCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C(=O)NC)C1 1749213900 ROZQMNRGVMIZRP-KGLIPLIRSA-N 430.531 -0.568 30 10 IBEE C[C@H]1C(=O)N(C)CCN1c1nnc(COc2ccc(C#N)cc2)n1CCNS(C)(=O)=O 1762698029 DQCNZQMVLSZVCB-AWEZNQCLSA-N 447.521 -0.055 30 10 IBEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N=c3nn[nH][nH]3)cc2)c1 1859002597 HCFAFKZUSQFPMM-UHFFFAOYSA-N 440.445 -0.024 30 10 IBEE C#CCO[C@H]1CCN(C(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 1892148550 YWDWXAQBKPZNES-KRWDZBQOSA-N 435.502 -0.312 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 111046816 SJXNPTCQJLUCCI-QRWLVFNGSA-N 448.501 -0.384 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 754903408 GAZJEONMGSLAJD-INIZCTEOSA-N 437.541 -0.052 30 10 IBEE COC[C@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1)OC 1301002681 HXGIYZXDGWGLEE-SJORKVTESA-N 439.476 -0.375 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1358955666 QUTTVFXNXSKCLK-DNVCBOLYSA-N 437.522 -0.708 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1)C1CCN(C)CC1 1456171772 ZJKSEOAHNPXWMV-UHFFFAOYSA-N 427.548 -0.076 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCO3)n2CC(=O)N2CCOCC2)CC1 1539488649 COMNPZUOBZYPBQ-QGZVFWFLSA-N 430.509 -0.046 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CCOC)[C@@H](C)C1 1540903114 YSPNTRIHNHKUHK-JKSUJKDBSA-N 440.570 -0.013 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(OCC(=O)N(C)C)c2)CC1 1629787223 HTLXXWMJLDYBEK-UHFFFAOYSA-N 437.522 -0.552 30 10 IBEE C=C(Br)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690228482 YDNRIZVGSGLZGT-WDEREUQCSA-N 438.286 -0.715 30 10 IBEE CN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C)[C@@H]3[C@H](O)[C@@H]12 2333253936 RNNLTLVVHHDBRY-GBFFFFLMSA-N 430.413 -0.846 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC(C)(C)[C@H]2COCC23OCCO3)CC1 1229906683 SFOJVPSJKZQMDS-OAHLLOKOSA-N 430.527 -0.803 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCS(=O)(=O)C1 1300556602 JXUKOFQSJLHGMS-CABCVRRESA-N 427.552 -0.214 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N(C)C 1300671670 MBYSTCWLCPHIHW-JKSUJKDBSA-N 428.559 -0.353 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@]2(CCOC2)C1 1301501544 ZAVZXILEVGNZPV-KSSFIOAISA-N 425.511 -0.522 30 10 IBEE N#C[C@@]12CN(CC(=O)NCc3ccc(C(=O)N4CCOCC4)cc3)C[C@H]1CS(=O)(=O)C2 1308098895 ALHGARVRAJVWFR-RXVVDRJESA-N 446.529 -0.355 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2=NN(c3ccc(F)cc3)C(=O)CC2=O)CC1 1471450506 BWTWOTQRJQCACO-UHFFFAOYSA-N 435.437 -0.901 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)NC)CC1 1539124109 CDCPASMSJXYTQB-HNNXBMFYSA-N 439.542 -0.514 30 10 IBEE COc1cc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)ccc1C#N 1544728818 ULHHTMPGXSEZJV-OAHLLOKOSA-N 427.504 -0.158 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2c(C)nc(-c3cccnc3)nc2O)CC1 1588199750 YINXSWGCLOEIJZ-UHFFFAOYSA-N 430.490 -0.293 30 10 IBEE CC(C)O[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCNS(C)(=O)=O)CCOC1 1610905054 ZRNAUKBXHIYXMT-YOEHRIQHSA-N 428.515 -0.403 30 10 IBEE N#C[C@]12CN(C(=O)CNS(=O)(=O)c3ccc4c(c3)COC4)C[C@H]1CS(=O)(=O)C2 1653072995 PTLUPRGKIMQBRM-WMLDXEAASA-N 425.488 -0.608 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1C[C@@H]1CC[C@H](CO)O1)[C@@H]1CCS(=O)(=O)C1 1722367506 LYFFTOLTWLAVRK-QKPAOTATSA-N 437.522 -0.604 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)OC)CC1 1722444782 NUMWYLITBCAAAM-KGLIPLIRSA-N 426.543 -0.111 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)CCOC 1740554428 ZGDPDUPAJLNEBR-CVEARBPZSA-N 428.559 -0.353 30 10 IBEE C=CCNC(=O)c1nc(C(=O)NC2CCN(c3cn(C)c(=O)n(C)c3=O)CC2)cs1 1890975867 IREMWVYPBWILOP-UHFFFAOYSA-N 432.506 -0.145 30 10 IBEE O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255206916 DNDNWOWHUWNBCK-JZYAIQKZSA-N 448.475 -0.624 30 10 IBEE in-vitro CCCn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(C[C@@H]3CCCO3)c2=O)cn1 735069504 UZKVHBFYVPXEQU-INIZCTEOSA-N 445.545 -0.039 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCN(Cc3ccccn3)C2=O)CC1 1478294354 DRCMDKCNIIZLQG-KRWDZBQOSA-N 434.522 -0.633 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(OC)cc2CC(=O)OC)CC1 1561296298 IXBYXSCWXAVTLK-UHFFFAOYSA-N 437.518 -0.144 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@H]3CCCS(=O)(=O)[C@]3(C(F)(F)F)C2)C1=O 1586512883 WLNUZUKQYISPHO-MEBBXXQBSA-N 437.396 -0.069 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2nc(CC(=O)NCCC)cs2)CC1 1627056743 PJECFROPUDJNPJ-UHFFFAOYSA-N 428.540 -0.171 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)NC(C)C 1690047040 KSNYWGGSWOXNOY-MRXNPFEDSA-N 441.579 -0.029 30 10 IBEE N#Cc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCS(=O)(=O)CC2)o1 1750382918 MEQFFRXACQAVBW-GFCCVEGCSA-N 425.492 -0.072 30 10 IBEE CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)O 205909610 SWSYYJWGZGJZGV-CYDGBPFRSA-N 434.584 -0.735 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2C(=O)OC)CC1 1309801532 LQJDREYEFMUXSL-UHFFFAOYSA-N 431.492 -0.744 30 10 IBEE Cc1nnc2n1C[C@@H](C(=O)N(C)C)N(C(=O)C/N=C1/NS(=O)(=O)c3ccccc31)C2 1558751771 RBDQKBOYYNDTBH-ZDUSSCGKSA-N 431.478 -0.876 30 10 IBEE N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@@H]32)cc1 1638771469 DVWMXZUWJWBTLP-JKSUJKDBSA-N 427.504 -0.093 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N(C)C)ccc2Cl)CC1 1671154366 JQZKPPKPGJUJEO-UHFFFAOYSA-N 448.954 -0.184 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnnn1C 1722396096 FTMJDGLOBLEKLA-MRXNPFEDSA-N 432.510 -0.749 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCC(OCC(N)=O)CC1 1740991997 KPGZNWUUPACKNZ-AWEZNQCLSA-N 427.527 -0.147 30 10 IBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCS(=O)(=O)C1 1300653353 KMLJQIDLMDTLJR-GJZGRUSLSA-N 447.583 -0.201 30 10 IBEE CS(=O)(=O)NCCn1c(-c2noc3c2COCC3)nnc1N1CC[C@@](F)(C#N)C1 1316361610 CLWDGHUPZULRKG-MRXNPFEDSA-N 425.446 -0.003 30 10 IBEE CS(=O)(=O)NC[C@@H]1COCCN1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 1659660647 UXRDOIOIMHOMCG-CVEARBPZSA-N 441.579 -0.293 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](Cn2cc(C)cn2)C1 1690670066 YAUJNWSYVWNCIL-CVEARBPZSA-N 428.497 -0.058 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1nncn1CC)[C@H]1CCS(=O)(=O)C1 1740622198 APCKAOWOQMDOBB-KBPBESRZSA-N 432.510 -0.484 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(COCC)n2Cc2cn(C3COC3)nn2)CC1 1749019203 OWFLCSPEZHORFR-UHFFFAOYSA-N 428.497 -0.009 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1760116420 HENDQGGQLUBCPP-GJZGRUSLSA-N 427.527 -0.390 30 10 IBEE C#CCn1ccc(CN(CCOC)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2=O)n1 788329992 COSIAIQOOGESKG-GOSISDBHSA-N 445.501 -0.056 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1)[C@@H]1CCS(=O)(=O)C1 1136355097 KFMWBDNNESNAQV-CYBMUJFWSA-N 448.544 -0.983 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H]1COCCO1 1286411139 ZJXZNVWQIVVASG-DLBZAZTESA-N 437.522 -0.511 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1301587014 WTLKMHGXDXLYFZ-ZIAGYGMSSA-N 437.526 -0.614 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC[C@H]2CCOC2)C1 1316355262 KFTLBQXGVMDTSY-JYJNAYRXSA-N 440.526 -0.234 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1358960319 BONLLZXVZSLJDJ-OAHLLOKOSA-N 440.551 -0.260 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NC[C@]12COCCN1C(=O)COC2 1648919539 GGFFRVFNJHFCHH-LJQANCHMSA-N 436.490 -0.751 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(=O)(=O)CC)C1 1760542041 CILXAZSQUJDWMI-HUUCEWRRSA-N 447.583 -0.099 30 10 IBEE CN(C)S(=O)(=O)[C@H]1CCCN(CC#CCN2CCC[C@H](S(=O)(=O)N(C)C)C2)C1 511139223 PUXIYYJMBACBAF-ROUUACIJSA-N 434.628 -0.299 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1 758657328 ICBUPCGDDYVSLQ-QFIPXVFZSA-N 425.489 -0.174 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1301566362 MWGRXSOZQMGRJH-BEFAXECRSA-N 439.538 -0.269 30 10 IBEE C#CCN(C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cn1)[C@H]1CCS(=O)(=O)C1 1321408350 LCMUNFCKUMVIIK-AWEZNQCLSA-N 442.519 -0.243 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[C@@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1358962079 JVWXBQJVOIDSIJ-OAGGEKHMSA-N 437.522 -0.339 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCCO2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1358962270 NDVMLOOTLPYRPS-CABCVRRESA-N 445.567 -0.304 30 10 IBEE C#CCN(c1nnc(Cc2cccnc2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1539226055 UCHDWIMGZCIBFA-INIZCTEOSA-N 437.547 -0.065 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1540868579 JVAWIZDKNKVJIC-MRXNPFEDSA-N 441.496 -0.253 30 10 IBEE C#CCN(C(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 1597138988 SPYARLUERNFAED-HIFRSBDPSA-N 434.923 -0.372 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCC3)CC1 1665750408 LKFOCXNOOBCLLN-UHFFFAOYSA-N 440.547 -0.240 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1705843340 CQGIIKQWVVJULV-CYBMUJFWSA-N 436.560 -0.828 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1722361408 MYAMXLVOHQSMDB-ZDUSSCGKSA-N 426.524 -0.551 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1740551528 LDYLPELSDPGYNB-ZIAGYGMSSA-N 430.552 -0.422 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CC(OCC)C1 1748670593 ARNQWNYPCUYSGQ-HITAIPBASA-N 441.554 -0.001 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@H]3C[C@H]12 11616897 JCSGAUKCDAVARS-KNKQYRMOSA-N 430.413 -0.389 30 10 IBEE biogenic C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1300412151 YMMMQCQAMXMQSG-CABCVRRESA-N 445.567 -0.352 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(O)CC1)[C@H]1CCS(=O)(=O)C1 1300496652 STMAWKJSFJIVGQ-KGLIPLIRSA-N 428.536 -0.668 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1507630683 FLMSTMLLLDYLSC-CQSZACIVSA-N 426.524 -0.650 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@H]1CCC(=O)N1)[C@@H]1CCS(=O)(=O)C1 1507640970 XDDXAQYONYNGHZ-HUUCEWRRSA-N 434.522 -0.694 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(C)c1 1539325689 LSWKYOKBMBDXLY-QGZVFWFLSA-N 431.522 -0.144 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)N(C)C)[C@H]1CCS(=O)(=O)C1 1588028964 BBGLPAJVBNIMGN-KKUMJFAQSA-N 446.599 -0.535 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCCN2C(=O)c3ccccc3C2=O)CC1 1631792631 ODTXGHLPKTUOAE-UHFFFAOYSA-N 447.517 -0.142 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCS(=O)(=O)N(C)C)CC1 1705635211 TZHWUTIJNPZAIM-IBGZPJMESA-N 440.570 -0.423 30 10 IBEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCS(=O)(=O)CC1 1722702837 RXOYLQHDAMXRTP-UHFFFAOYSA-N 438.535 -0.193 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1749676592 WCEUKKQVVGRXAN-UHFFFAOYSA-N 438.536 -0.033 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H](COC)OC)[C@H]1CCS(=O)(=O)C1 1760189696 VOIPNZOOWOTOMS-KKUMJFAQSA-N 425.511 -0.483 30 10 IBEE CC(=O)N1CCc2c(sc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)c2C#N)C1 38805510 CBPNSTIVDVXIED-UHFFFAOYSA-N 441.473 -0.090 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(N)c4C[C@H]3C[C@H]12 141747905 UNWRIWATQPEZLL-VLHFWVDLSA-N 429.429 -0.297 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1CCS(=O)(=O)CC1 1286399730 MXMRSBAAMALDTD-CQSZACIVSA-N 427.552 -0.214 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1749732272 URDIPUIPBWIUQJ-UONOGXRCSA-N 445.567 -0.157 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)[C@@H](C)C1 1760522338 RBXURQLOUGBOHR-JKSUJKDBSA-N 440.570 -0.361 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1761363970 QPVVQXVOVLSTFK-MGPQQGTHSA-N 425.515 -0.372 30 10 IBEE C=Cn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)cn1 772279710 QXNHGCCDSCYMMR-UHFFFAOYSA-N 440.529 -0.679 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCN(S(C)(=O)=O)C1 1300509951 ZWFGNXOCHLDLKM-GJZGRUSLSA-N 442.567 -0.757 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(C)C)CC1 1301499633 CUGCDGUIWXHBPW-HNNXBMFYSA-N 438.554 -0.213 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc2n1CCC2 1358890134 LOJQCEFPCVNMDL-UONOGXRCSA-N 434.526 -0.345 30 10 IBEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 1358966443 PCKMGGKGGFJROH-MRXNPFEDSA-N 433.538 -0.097 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@](C)(O)CCOC)CC1 1588811115 ACHSMCNYVYBIEP-APWZRJJASA-N 425.555 -0.277 30 10 IBEE CN(C)S(=O)(=O)N[C@H](CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1)C1CCCC1 1674042623 XNLCSDASJLKSGU-UXLLHSPISA-N 447.583 -0.479 30 10 IBEE C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1C[C@]1(O)CCS(=O)(=O)C1 1705630477 UVGFSTDYHYVBOS-GOSISDBHSA-N 425.511 -0.964 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 508940089 WRWKVEFECBFXHF-UONOGXRCSA-N 448.571 -0.733 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)N[C@H](C)COC)n(C[C@H]3CCCO3)c2=O)cn1 732561611 RLYAKKBWINXIIH-GDBMZVCRSA-N 445.545 -0.041 30 10 IBEE C#CCN(C(=O)NCc1cccc(S(=O)(=O)NCCOC)c1)[C@H]1CCS(=O)(=O)C1 774218801 NDDPRPZJSRTNLM-INIZCTEOSA-N 443.547 -0.057 30 10 IBEE N#Cc1cnc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)c(Cl)c1 1141917727 BQIBJEXIIOARGF-LBPRGKRZSA-N 432.911 -0.119 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)N1CCOCC1 1358948932 OYZODVKEPQGSQI-INIZCTEOSA-N 440.570 -0.209 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)NC(C)C)[C@@H]1CCS(=O)(=O)C1 1358955155 FTXDTECSCRHBCY-OAHLLOKOSA-N 436.538 -0.335 30 10 IBEE C#CC1(F)CN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 1651092563 XCGTXXGWFLWXOI-CYBMUJFWSA-N 425.438 -0.446 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1690120459 VSBHLXGLMULWBO-QGZVFWFLSA-N 426.525 -0.071 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(O)CCO[C@@H]1C)[C@@H]1CCS(=O)(=O)C1 1705565649 IPBOVPIFXWJGQT-BKEDOTJMSA-N 437.522 -0.604 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCC[C@@H]1NC(=O)NC1=O 1740725340 PSGLNTDLRFCMNC-FHSNZYRGSA-N 437.526 -0.131 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1748930001 VNIFYINSPJQYFR-HUUCEWRRSA-N 429.568 -0.079 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@]2(CCOC2)C1 1760516581 QWPOSKOWCRIOQB-DYVFJYSZSA-N 428.515 -0.814 30 10 IBEE C=CCNC(=O)Cn1c(C2CCCC2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1772567396 JJTILRMQOKQNHB-UHFFFAOYSA-N 428.501 -0.427 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCN1CCOCC1 555291085 QHLIQSKMVFZYMS-INIZCTEOSA-N 428.559 -0.045 30 10 IBEE C#CCCCn1c(C(=O)NC(C)C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1286336620 VIJALIZAHFWPLR-UHFFFAOYSA-N 443.512 -0.704 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1286387159 OPFSKYZKIBEJMO-MRXNPFEDSA-N 446.533 -0.231 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)C2(C(=O)OC(C)(C)C)CCS(=O)(=O)CC2)CC1 1297516731 JVIFZGJOKKYNDH-UHFFFAOYSA-N 441.550 -0.583 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(c3cc(C)nc(C)n3)CC2)CC1 1312120927 AZWGXVPQUTUDOV-UHFFFAOYSA-N 435.554 -0.143 30 10 IBEE CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Br)C(=O)N[C@H](C#N)CO 1468042315 UVDBUEGDPWABCZ-MFKMUULPSA-N 432.296 -0.017 30 10 IBEE CC[S@](=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1552414789 DEKDFWYKCOKLJQ-ZYSBOAIWSA-N 441.517 -0.268 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1595544558 JVLBFCSVKYFVFV-MRXNPFEDSA-N 445.524 -0.645 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)CC1 1636475621 PUKDVRMIZXFTBE-UHFFFAOYSA-N 442.563 -0.221 30 10 IBEE C=CCCOCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1690507313 JNQRFYIRIFSQBW-INIZCTEOSA-N 447.540 -0.005 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)[C@@H](C)C1 1705930868 XTXGQNPENIJHSN-STQMWFEESA-N 448.571 -0.844 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCO[C@H](CNC(C)=O)C1 1760554669 JOWGKESLIZSZSM-HZPDHXFCSA-N 427.527 -0.276 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1771295394 NTSJWZJPCGIWGR-ZZCKCESHSA-N 443.501 -0.006 30 10 IBEE CC1(C#N)CCN(C(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 505002947 OEKXMXWZOQJWDI-UHFFFAOYSA-N 433.490 -0.102 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@H]2C1 802580021 HMNHTMUDKFMBHI-ZIAGYGMSSA-N 426.499 -0.172 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](C(=O)OC)C1 1359291985 GCAQIMAXWQJQRJ-STQMWFEESA-N 428.515 -0.420 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCN(C(C)=O)CC1 1689965698 BIKZRXADFVYAME-KRWDZBQOSA-N 438.554 -0.061 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnnn1C 1722396095 FTMJDGLOBLEKLA-INIZCTEOSA-N 432.510 -0.749 30 10 IBEE CS(=O)(=O)NCCCn1c(-c2cccc(C#N)c2)nnc1N1CCS(=O)(=O)CC1 1750214829 KKHOGIUVLGXKJE-UHFFFAOYSA-N 438.535 -0.009 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](F)COC)CC1 1760261427 LQIYMGSYJBLSIH-HZPDHXFCSA-N 444.533 -0.649 30 10 IBEE 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)cccc43)C[C@@H]12 2333115271 FBFMFLWQGROEOB-KCIICJMUSA-N 444.440 -0.086 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2c(C)nn(C)c2C)CC1 460812113 WLUUIFLFWCPDAO-CQSZACIVSA-N 426.543 -0.850 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2csc(S[C@@H](C)C(N)=O)n2)CC1 1175514694 DZEYOOWCTXLELD-NSHDSACASA-N 431.565 -0.737 30 10 IBEE C#CCN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N1CCSCC1 1507616481 JXXVTQNQMUBXSS-AWEZNQCLSA-N 447.608 -0.372 30 10 IBEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC(=O)NC 1539072787 WLJSDSDIZCAVKD-HNNXBMFYSA-N 426.543 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)NC(C)(C)C 1690670654 GQVVHCLQVDYOFF-CYBMUJFWSA-N 426.543 -0.167 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1740640695 UEOPAPJBQDQMJQ-MRXNPFEDSA-N 436.538 -0.544 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1748732042 QVOSQFBJHRBSSU-ZIAGYGMSSA-N 437.526 -0.226 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)N1CCOCC1 1286465816 BPSSFZNZNOXNBC-IAGOWNOFSA-N 425.555 -0.013 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1300479664 REXBCISMOXFPML-KUHUBIRLSA-N 436.538 -0.479 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSCC1 1301501372 VSECZILZTZFTMQ-CYBMUJFWSA-N 430.556 -0.534 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)NC(C)C)[C@@H]1CCS(=O)(=O)C1 1358966241 KTINQWGVNBYVFK-OAHLLOKOSA-N 436.538 -0.448 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CC[C@@H](C(N)=O)C2)nnc1[C@]1(OCC)CCOC1 1359335492 MYRAAGAPDPIAGC-KDOFPFPSSA-N 427.527 -0.157 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCNC(=O)c1cc[nH]n1)[C@H]1CCS(=O)(=O)C1 1507632654 OSMDJAMKMGCEOR-CABCVRRESA-N 447.521 -0.438 30 10 IBEE C[C@]1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@H](C#N)C2)CCCO1 1542017888 BAHUINNZKHIGLG-RVKKMQEKSA-N 440.526 -0.091 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(CNS(C)(=O)=O)cc2)CC1 1562407071 HICYZHVZXMAMGI-UHFFFAOYSA-N 429.524 -0.647 30 10 IBEE C[C@H](C(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1)N1CCN(C(=O)OC(C)(C)C)CC1=O 1585138888 NMMIFNVAIFGXJO-TYILLQQXSA-N 440.522 -0.149 30 10 IBEE COC(=O)C[C@H]1CS(=O)(=O)CCN1C(=O)c1cc(S(=O)(=O)CC#N)ccc1F 1648600187 KFECUDBOCJMYLL-NSHDSACASA-N 432.451 -0.075 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccncc2OCCCN(C)C)CC1 1681669766 IYIUCFRJTNNTOJ-UHFFFAOYSA-N 438.554 -0.293 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)C(=O)C1 1690661094 UOZPDXDFOSIYDB-LBPRGKRZSA-N 425.515 -0.999 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2nccnc2C)CC1 1722432102 VXFNBHVZKZDLEM-MRXNPFEDSA-N 432.554 -0.015 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCCOC2)nnc1N1CCO[C@@H](C(=O)NC)C1 1722726692 AOUMKLGQEXFCNX-HUUCEWRRSA-N 427.527 -0.276 30 10 IBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865722773 ZNYJLBUCGQZOSY-LBPRGKRZSA-N 429.389 -0.305 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccccc2[N+](=O)[O-])c(=O)n1CCN1CCOCC1 603826473 NZPYQWXATKYWRW-UHFFFAOYSA-N 443.485 -0.601 30 10 IBEE Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@H]3CCCO3)c2=O)cn1 837846807 PFSDPQSPTUTKEP-OAHLLOKOSA-N 429.502 -0.816 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)CC1 1175515231 TXLNRSBFCOMQPS-QGZVFWFLSA-N 432.502 -0.081 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2Cc3c(cnn3-c3ccccc3)C2=O)CC1 1302925112 XDWDOSADQVKMOD-UHFFFAOYSA-N 442.501 -0.560 30 10 IBEE CCOC(=O)CON=C(C(=O)N1CCC(N2CCCS2(=O)=O)CC1)c1cc[nH]n1 1451378945 GMYFDMMUNHLIHM-UHFFFAOYSA-N 427.483 -0.280 30 10 IBEE CC(C)(C)OC(=O)CN1CCC[C@@H](C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1=O 1616336464 ONWPENVGKKHHHH-IQUTYRLHSA-N 425.507 -0.037 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(COCC)n2CCN2CCN(C(C)=O)CC2)CC1 1705652600 GMYYZKMCYQPEBO-UHFFFAOYSA-N 445.568 -0.056 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1358979416 LWIGKYWWDWGMBN-INIZCTEOSA-N 434.522 -0.790 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCn1ccnn1 1358994206 HMWDYHGLYRXDBG-QGZVFWFLSA-N 446.537 -0.244 30 10 IBEE CN1CCC(CNC(=O)N2CC(n3cc(C#N)c(O)nc3=O)C2)(N2CCOCC2)CC1 1683328346 FYNHYLQHUYDMMQ-UHFFFAOYSA-N 431.497 -0.817 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1689997247 YTPWVAUYRLOLSH-HZPDHXFCSA-N 437.522 -0.557 30 10 IBEE CN(CC(=O)N1CCOCC1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(C#N)o1 1729372991 CMESAKFSCJQZHU-CQSZACIVSA-N 448.505 -0.012 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCO[C@H]2C)CC1 1740706613 YCVRHSQHAQLOTN-HTZUNMPGSA-N 430.509 -0.265 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCOCCCO)CCN1C1CC1 1750389279 XUHWRVVYCFZBRG-NVXWUHKLSA-N 438.554 -0.244 30 10 IBEE CCc1nnc(N2CCN(c3ncccc3C#N)CC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1763112360 KSWZHPDPJGQBCY-IBGZPJMESA-N 431.522 -0.017 30 10 IBEE C[C@@H]1OCC[C@H]1N(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 483300592 XVQLIDQOQDFYFY-FUHWJXTLSA-N 436.534 -0.137 30 10 IBEE Cc1ncsc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CCN2CCOCC2)c1=O 743725523 UFNWASMGFLFVIJ-UHFFFAOYSA-N 445.570 -0.211 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1300412153 YMMMQCQAMXMQSG-GJZGRUSLSA-N 445.567 -0.352 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1507574294 MSWHDBZZBXPTNY-UONOGXRCSA-N 432.572 -0.228 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCS(C)(=O)=O 1705612736 NXUUGKBCOBROHF-CQSZACIVSA-N 433.556 -0.495 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1740782296 LOJRIFRUQBDETC-UONOGXRCSA-N 433.556 -0.190 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCSC1)[C@@H]1CCS(=O)(=O)C1 1286379982 FNXZSAVFDXGMAV-RDTXWAMCSA-N 441.579 -0.089 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1300763118 NJUGWLQHCTZGIC-CABCVRRESA-N 440.551 -0.294 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1359299911 PNLOLCMUFMDYBL-LSDHHAIUSA-N 426.543 -0.008 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCN(c3ccc4c(c3)OCCO4)C2=O)CC1 1632960397 GEPUIFUVHKSQNO-MRXNPFEDSA-N 448.501 -0.578 30 10 IBEE C#CCN(C(=O)NCC(=O)NCC(=O)N(C)Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 1638311331 ITUYMMNRCYQQBW-KRWDZBQOSA-N 434.518 -0.407 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1749022124 FNBNXWHWKZCCPM-QWHCGFSZSA-N 435.597 -0.122 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)NCCOC)n(C[C@H]2CCCO2)c1=O 512720729 OPQQLASSUMVFLJ-OAHLLOKOSA-N 431.518 -0.429 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC[C@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1358955959 XOZFJGXBAOSFPE-HOTGVXAUSA-N 439.538 -0.152 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2cn(CCCNC(=O)OC(C)(C)C)nn2)CC1 1556504124 LKFGRNRPRXOIMC-UHFFFAOYSA-N 433.513 -0.300 30 10 IBEE C=CCNC(=O)CNC(=O)NCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 1682526092 RWALYZNRKSDZES-UHFFFAOYSA-N 439.538 -0.252 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC1([S@](C)=O)CC1)[C@H]1CCS(=O)(=O)C1 1705565888 KIUIPYGOEGDGEK-NEDKSNMVSA-N 439.563 -0.233 30 10 IBEE C#CCCC(=O)N[C@@H]1[C@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 167735769 PODQGPKRSTUNAT-RSRPTUBKSA-N 427.406 -0.401 30 10 IBEE CC[C@H](CNS(C)(=O)=O)NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1228594232 CAIYUGPGOMKCFH-OAHLLOKOSA-N 443.551 -0.098 30 10 IBEE CC(C)(C)OC(=O)CN1CCC[C@H](C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)C1=O 1289205913 ONWPENVGKKHHHH-NJSLBKSFSA-N 425.507 -0.037 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1300734629 ZHAUVMKRSICFSX-ZIAGYGMSSA-N 441.583 -0.189 30 10 IBEE C=C(C)COCCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1300997075 PCEUOSGDXRIHNX-HNNXBMFYSA-N 431.497 -0.860 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2noc3c2COCC3)nnc1N1CCN(C)C(=O)C1 1508139647 ICPQCBYLDLTPPH-UHFFFAOYSA-N 436.494 -0.115 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NC 1539267234 YDFHZHSLOGAYGW-HNNXBMFYSA-N 436.538 -0.544 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCS(C)(=O)=O 1689852263 DFMXXEBDXFRLLL-KBPBESRZSA-N 433.556 -0.496 30 10 IBEE C#CCN(c1nnc(CC(C)C)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1689992909 QVNKDCYMUAXSMR-CRAIPNDOSA-N 444.579 -0.347 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCSC1 1705495574 RQLPERHKKQTNAX-VBQJREDUSA-N 429.568 -0.063 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(C)(C)C(=O)NC)[C@@H]1CCS(=O)(=O)C1 1722358313 GLGZLQXXPCVBMX-CQSZACIVSA-N 438.554 -0.185 30 10 IBEE N#CCS(=O)(=O)N1CC[C@@H](N2CCN(C(=O)[C@@H]3CCc4ccccc4O3)C(=O)C2)C1 1856854342 DGJHCZRFDFCZSS-AEFFLSMTSA-N 432.502 -0.021 30 10 IBEE C#CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)[C@@H]1CCS(=O)(=O)C1 111192284 ZNHCQCROQUTFAG-MRXNPFEDSA-N 444.513 -0.518 30 10 IBEE CN(C)CCNC(=O)C[C@H]1S/C(=N\CCc2ccccn2)N(Cc2nnn(C)n2)C1=O 783007334 GFRYFGOZFHCMTO-GTOLFZDISA-N 445.553 -0.284 30 10 IBEE O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCO[C@]2(CCS(=O)(=O)C2)C1 1163169696 LJOJHGLHKKUWSO-QGZVFWFLSA-N 427.504 -0.469 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCC(C(=O)NC)CC1 1301568837 YLPLVNYZMRHGKC-UHFFFAOYSA-N 426.543 -0.021 30 10 IBEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC=C)[C@@H]1CCS(=O)(=O)C1 1358964276 WTTKLBHKUVDKFA-CABCVRRESA-N 443.551 -0.576 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1359304236 RAACVNYNPAFHEZ-MRXNPFEDSA-N 445.524 -0.470 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCOCCN(C)C)[C@H]1CCS(=O)(=O)C1 1507631736 SNOUGBGYWHHGSR-KRWDZBQOSA-N 435.554 -0.117 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOCC)CC1 1508092974 SSWNOFAPEHDVQD-INIZCTEOSA-N 440.570 -0.359 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCC(=O)NC2CC2)CC1 1588813311 XDYFWXILTFUABS-INIZCTEOSA-N 434.566 -0.006 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CC(=O)N(c3cnn(CCOC)c3)C2)CC1 1615208779 HIJUQCKGFDSJPT-QGZVFWFLSA-N 430.509 -0.834 30 10 IBEE C#CCCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1 1722309462 XQXBOZKNDTWAFT-OAHLLOKOSA-N 426.543 -0.013 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1722397283 OVRPDKQXDVDBTN-INIZCTEOSA-N 439.563 -0.321 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1722726417 FBKCKGFOJIRKCM-UGSOOPFHSA-N 438.510 -0.139 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1nncn1CC)[C@H]1CCS(=O)(=O)C1 1740622206 APCKAOWOQMDOBB-UONOGXRCSA-N 432.510 -0.484 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCNC(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 1740622216 ASOCMFPCYKQBDV-LSDHHAIUSA-N 434.522 -0.618 30 10 IBEE C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(=C(N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21 2053598507 UEVKMCOZLJYVNG-ICIOMLFKSA-N 444.440 -0.504 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccoc2)c(=O)n1CCN1CCOCC1 727415435 PHLSHTJLSXXYDD-UHFFFAOYSA-N 432.502 -0.899 30 10 IBEE Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCSCC3)n(C[C@@H]3CCCO3)c2=O)cn1 732663926 HOQAUQKQXOWRRM-HNNXBMFYSA-N 445.570 -0.099 30 10 IBEE CS(=O)(=O)N1CCN(CCNC(=O)c2cc(S(=O)(=O)CC#N)ccc2F)CC1 1136407274 SQOYODIOVSUDQV-UHFFFAOYSA-N 432.499 -0.570 30 10 IBEE C#CCN1CCCN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)CC1 1136862115 YAQWBDHVIWGAIY-SFHVURJKSA-N 441.575 -0.064 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(C)(OC)C1 1508091338 NBXWZQIAMMBMBM-CYBMUJFWSA-N 428.515 -0.862 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)NCCC)[C@@H]1CCS(=O)(=O)C1 1539230742 PYICXIXNJYWDKB-OAHLLOKOSA-N 436.538 -0.447 30 10 IBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(=O)OC)cc1 1865722594 VNLGCJKUVXNXND-CYBMUJFWSA-N 426.429 -0.133 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)[C@H](N2CCOCC2)C1 508912096 KGCVJEFGRQXODH-BBWFWOEESA-N 440.570 -0.046 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)NC)CC1 1286819226 DQTDBBTWSPUOEX-ZDUSSCGKSA-N 425.515 -0.709 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1300479666 REXBCISMOXFPML-LIRRHRJNSA-N 436.538 -0.479 30 10 IBEE CS(=O)(=O)N1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1316356233 ODHCLGKQJCFQHU-ICFOKQHNSA-N 435.510 -0.237 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCO[C@@H](C)C3)nc2)CC1 1467881131 KXPAGHWYGFFQKR-INIZCTEOSA-N 436.538 -0.399 30 10 IBEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1 1539750048 GBOKIAODITWBCH-CQSZACIVSA-N 428.515 -0.860 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CN(C)CCN2Cc2ccccc2)CC1 1565143575 OISZMUXQHSQLAY-FQEVSTJZSA-N 448.593 -0.403 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC 1587641346 ZLUKOTWTNWGNGT-KBPBESRZSA-N 433.556 -0.496 30 10 IBEE CS(=O)(=O)NCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1 1698318306 XLQBTJFXTFMDQY-DOMZBBRYSA-N 434.519 -0.439 30 10 IBEE CCOCc1nnc(N2CCN3C(=O)NC[C@H]3C2)n1CCN/C(O)=C1\N=CC=CC1=O 1710743625 MPMOBTGXWUFWEX-CMTMBAJVSA-N 430.469 -0.445 30 10 IBEE C#CCN1CCN(c2nnc(Cc3cn4ccccc4n3)n2CCS(=O)(=O)NC)CC1 1722439702 MISXDPVAQMLDRR-UHFFFAOYSA-N 442.549 -0.179 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)NC(C)(C)C 1760516363 LVPCKYRWVORFTL-LBPRGKRZSA-N 429.547 -0.459 30 10 IBEE COC(=O)CC1(NCC(=O)N2CCN([C@@H](C#N)C(C)C)CC2)CCS(=O)(=O)CC1 439268762 FDVRCJCFYNAWAY-INIZCTEOSA-N 428.555 -0.221 30 10 IBEE CNS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(c2ncccc2C#N)CC1 1517629413 VWLQTJJXYGRUSL-INIZCTEOSA-N 446.537 -0.076 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN2CCSCC2)CC1 1539430604 JZESUMBNAZNZDP-MRXNPFEDSA-N 441.627 -0.308 30 10 IBEE C#CC[C@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)C(=O)OC 1642415501 UQRDFUAGFARJCP-INIZCTEOSA-N 439.465 -0.027 30 10 IBEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1690675140 PZEAOAZZADINIM-CYBMUJFWSA-N 444.521 -0.214 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1snnc1C 1740640886 YMBKORGJZYKPFJ-AWEZNQCLSA-N 435.535 -0.108 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(CCOC)C(=O)C1 1749730936 WHUSIGLOYLRJRI-UHFFFAOYSA-N 435.510 -0.369 30 10 IBEE CN(C)S(=O)(=O)[C@H]1CCCN(CC#CCN2CCC[C@@H](S(=O)(=O)N(C)C)C2)C1 511139212 PUXIYYJMBACBAF-HDICACEKSA-N 434.628 -0.299 30 10 IBEE Cn1ccnc(N2CCN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)CC2)c1=O 744680983 DKSHWVMYPHLNJN-UHFFFAOYSA-N 444.517 -0.052 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CC(c3ccc(OC)cc3)=NO2)CC1 1235520093 OMYYFOFORNQOHG-QGZVFWFLSA-N 435.506 -0.017 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1507830672 PKJVAYKBCYJZLN-RBSFLKMASA-N 443.526 -0.453 30 10 IBEE C#CCN(c1nnc(C(C)(C)C)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1539203743 UIMRCMZJMRVZGF-KDOFPFPSSA-N 444.579 -0.248 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(OC)cc2S(C)(=O)=O)CC1 1310751430 ONJQFENLLPGGSF-UHFFFAOYSA-N 430.508 -0.284 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCn2cncn2)CC1 1507739109 MUUUNEJHWATKEJ-INIZCTEOSA-N 446.537 -0.562 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@H](Oc3ccnc(C(=O)NC)c3)C2)C1=O 1638166353 QSJIRYGVGBYIFV-AWEZNQCLSA-N 429.433 -0.212 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)COC)CC1 1705934785 XAAJWXPSWOQZQE-CQSZACIVSA-N 440.526 -0.875 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC2(CC1)CNC(=O)C2 1740990537 BXQXPXULAJFNSP-AWEZNQCLSA-N 436.538 -0.064 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CCNS(C)(=O)=O)CC1 1748979240 WLHBHRBRDMXASJ-LJQANCHMSA-N 440.570 -0.377 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](F)COC)CC1 1760261428 LQIYMGSYJBLSIH-JKSUJKDBSA-N 444.533 -0.649 30 10 IBEE O=C(NCC#CCN1CCOCC1)[C@@H]1CCCN(S(=O)(=O)NCC(F)(F)F)C1 1850016942 RBTJUYWHPAVCOQ-CQSZACIVSA-N 426.461 -0.453 30 10 IBEE O=C1C([N+](=O)[O-])=CC=C/C1=C\NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 136903326 FHMDJHFRLFOCNY-OUKQBFOZSA-N 430.425 -0.355 30 10 IBEE COC(=O)c1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@@H]3CCCO3)c2=O)c[nH]1 753357344 HQXHIDPYRDNCHC-AWEZNQCLSA-N 442.497 -0.015 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2CCC(=O)N[C@H]2C1 1300734532 WMCXNFZRDDICBC-IHRRRGAJSA-N 426.568 -0.031 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)N[C@H](C)CC)CC1 1359029460 YNOVHSVOISCNAA-CVEARBPZSA-N 439.586 -0.052 30 10 IBEE C#CCN(CC#CC)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCNS(C)(=O)=O 1539306898 MDVSZDJZJWMUPX-UHFFFAOYSA-N 439.505 -0.067 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)OCCOC)nnc1N1CCc2nn(C)c(=O)cc2C1 1540862727 HZDAFOYXGXMDNV-CQSZACIVSA-N 431.497 -0.039 30 10 IBEE CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)NCC2CCN(CC#N)CC2)c1 1543479155 XBCVZDJVZZGCHW-UHFFFAOYSA-N 428.536 -0.280 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(Cl)c(NS(C)(=O)=O)c2)CC1 1636475729 VBKMRMFQOUKCMV-UHFFFAOYSA-N 434.927 -0.063 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)OCC)c2)CC1 1665180386 XLUUIUGGNLDGJB-UHFFFAOYSA-N 433.483 -0.224 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1722462503 VDRLSYORAMPUHG-QLFBSQMISA-N 443.551 -0.461 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC=C)CC1 1740705172 CFKAYPCQKVMGAT-INIZCTEOSA-N 436.538 -0.237 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)C(C)(C)C 1748789699 AKKFDCVKYVWGHV-CQSZACIVSA-N 447.583 -0.106 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)NN2C(=O)N[C@@](CC)(c3ccccc3)C2=O)CC1 22013798 NEINUSCQYPSIEH-QFIPXVFZSA-N 442.520 -0.205 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O)[C@@H]1CCS(=O)(=O)C1 111046819 SJXNPTCQJLUCCI-FOIQADDNSA-N 448.501 -0.384 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)CC1 518637955 HBINYJHNVPBFFF-NRFANRHFSA-N 439.516 -0.092 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)CC1 576960623 NOIIEOKJZUNKHF-INIZCTEOSA-N 428.559 -0.045 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCCNS(=O)(=O)CC)CC1 1300681490 RJNPGUWUVCWGMO-UHFFFAOYSA-N 425.559 -0.499 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1588228734 LBBQFJYTBBNWOH-QAPCUYQASA-N 440.547 -0.807 30 10 IBEE CNS(=O)(=O)NC1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 1618605104 AKZWHTPYVLFOSL-GFCCVEGCSA-N 443.551 -0.452 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2CCOC[C@@H]2C1 1690155640 MAWXLVNCAAWWHZ-GJZGRUSLSA-N 428.584 -0.225 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@](C)=O)CCC1 1705551993 UHMQZPAQKPSAGD-PWFNWSNSSA-N 429.568 -0.018 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCN(C)CCOC)[C@@H]1CCS(=O)(=O)C1 1722367650 NLILWEBPACMUFB-CVEARBPZSA-N 438.554 -0.566 30 10 IBEE CN(C)S(=O)(=O)N1CCCN(C(=O)CNS(=O)(=O)c2cccc(C#N)c2)CC1 564630064 MIAHIXIIRLHLCE-UHFFFAOYSA-N 429.524 -0.823 30 10 IBEE CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCN3CCOC[C@@H]3C2)c1 755424215 HLCYODBMWWWKFC-KDCJFMNISA-N 449.533 -0.019 30 10 IBEE COC(=O)[C@@H]1CN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)C[C@H]1C(=O)OC 1180754626 XCQLKWXRGVGQMI-IACUBPJLSA-N 437.474 -0.076 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1358960676 JKFSIUSIKHKOKD-AWEZNQCLSA-N 438.535 -0.204 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1358967226 GGYGHCYEQBIFNK-HZPDHXFCSA-N 437.522 -0.385 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(CC(=O)OC)c(F)c2)CC1 1475620361 HEYNRNXNJHDBAG-UHFFFAOYSA-N 433.483 -0.685 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1539369547 MKZSHMDKQSQLLO-MRXNPFEDSA-N 447.521 -0.387 30 10 IBEE CCO[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCNS(=O)(=O)CC)CCOC1 1547919263 LUFDPCLKJIYCBH-QAPCUYQASA-N 442.542 -0.012 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1595544557 JVLBFCSVKYFVFV-INIZCTEOSA-N 445.524 -0.645 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(CCCOCC)C[C@@H]2C)CC1 1631606162 YBRQFXBKHOPEDF-ZWKOTPCHSA-N 429.587 -0.082 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCS(=O)(=O)C[C@@H]2C(=O)OC)s1 1648298146 CVKDHAGBKXPREA-GFCCVEGCSA-N 436.533 -0.447 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1705884589 SNZYRPUIRUDLBL-YOEHRIQHSA-N 448.567 -0.631 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1705904385 NQVGSGXIOZFVSU-GUYCJALGSA-N 441.489 -0.645 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCc2nc(C)no2)CC1 1722432221 XGTRDYYBYSQSCG-AWEZNQCLSA-N 436.542 -0.032 30 10 IBEE CN(C)S(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1 1747606370 FKSUZBRXTVDAKX-IUODEOHRSA-N 434.519 -0.486 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(NS(C)(=O)=O)CC1 1749669348 GYEPEYJFXKMVQW-CYBMUJFWSA-N 425.515 -0.951 30 10 IBEE C#CCOCCOCCNS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270511633 YTVFHYUOZIIJAZ-MRXNPFEDSA-N 428.463 -0.048 30 10 IBEE NN=C1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@H]12 256412833 DXWDOUNTOWSVNE-RKVDEDTPSA-N 449.803 -0.507 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(OC)CCOC1 1359010482 QWMXZHYYQHXTBL-MAUKXSAKSA-N 427.527 -0.124 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H](C)C#N 1359300575 FVBJLYIDVRIYNT-UONOGXRCSA-N 425.515 -0.491 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)[C@@H](O)CN(C)C(=O)OC(C)(C)C)CC1 1471450811 JQIFDBYIBAHEDE-GJZGRUSLSA-N 432.543 -0.538 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CS(=O)(=O)c2ccc(C(C)=O)c(F)c2)CC1 1644281782 KVJZSPPMGTUNPY-UHFFFAOYSA-N 445.494 -0.586 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1690288166 LAOGMHAMSJNWNM-KGLIPLIRSA-N 425.515 -0.599 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1740627047 OEWUXZMOZNEBAL-OWCLPIDISA-N 442.563 -0.014 30 10 IBEE C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 558214061 GJXNEIPVHDWAGC-LSDHHAIUSA-N 436.542 -0.161 30 10 IBEE Cn1ccnc(N2CCN(C(=O)CC/N=C3/NS(=O)(=O)c4ccccc43)CC2)c1=O 744678476 ABWJPTUDSSUOJR-UHFFFAOYSA-N 430.490 -0.442 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CCC1)[C@H]1CCS(=O)(=O)C1 1507623650 VDADEVQGAYCVLN-KBPBESRZSA-N 445.567 -0.570 30 10 IBEE CCCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1547255822 BUSYOKUVLQPUEG-GUYCJALGSA-N 443.505 -0.421 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN(C(=O)COC)CC2)nnc1[C@@]1(OCC)CCOC1 1595602782 QYKIGDVZTSIBJK-HXUWFJFHSA-N 436.513 -0.473 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N(CC(=O)N(C)C)CC(F)(F)F)c1=O 1643557852 RVHDGEJEUAIALL-UHFFFAOYSA-N 433.387 -0.977 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@H]2CCC[C@@H](C(F)(F)F)O2)CC1 1671159061 LJFWQKNYYWDKOT-OLZOCXBDSA-N 433.474 -0.099 30 10 IBEE C=C(Cl)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690345888 GIPUOACUVOCEMZ-VXGBXAGGSA-N 428.902 -0.920 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@H]2CCCOC2)C1 1712706145 GOEITXUCTNWUDF-JYJNAYRXSA-N 440.526 -0.234 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@](C)=O)CC1 1740552656 OPVWLFJMBQKPBS-SSWHHONOSA-N 429.568 -0.020 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1740960593 VRQYTEWZFJAYNW-HUUCEWRRSA-N 431.497 -0.053 30 10 IBEE CN(CC(=O)N1CCOCC1)c1nnc(C2CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1767009323 OORXCGRGJLHSTL-ZPHPHTNESA-N 429.481 -0.023 30 10 IBEE C#CCN(C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1 757907120 ZVOHGOCXVXJJPX-HNNXBMFYSA-N 441.531 -0.684 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)NC)CC1 1286819225 DQTDBBTWSPUOEX-CYBMUJFWSA-N 425.515 -0.709 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC[C@@H]2CCOC2)C1 1316355264 KFTLBQXGVMDTSY-PMPSAXMXSA-N 440.526 -0.234 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCC[C@@H](C(=O)NC)C1 1508130499 IIRYBUWIGPIUJT-CQSZACIVSA-N 426.543 -0.021 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CCOC)C(=O)C1 1508141347 MMNWCOOXWKAPSA-CQSZACIVSA-N 440.526 -0.875 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC)C1 1760542576 INOKYIXOSLJDDE-HUUCEWRRSA-N 442.542 -0.472 30 10 IBEE Cc1ncc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)cc1C#N 489111625 ACFWMRDBRRLUMG-UHFFFAOYSA-N 428.540 -0.940 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@]2(C)C[C@@H](O)CN2C(=O)OC(C)(C)C)CC1 1302924674 QPMPLBMSUUIOKF-RDTXWAMCSA-N 430.527 -0.641 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1359297920 HALFIGFNHYISNR-UHFFFAOYSA-N 443.512 -0.445 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1C[C@@H](C)[C@@H](N2CCOCC2)C1 1508071567 KIAZJHXCQIVXHB-SJORKVTESA-N 431.541 -0.027 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@](C)(O)CC)[C@H]1CCS(=O)(=O)C1 1705566443 NMVOLWFTGWUTKT-VKJFTORMSA-N 444.579 -0.032 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)CCOC 1705583285 UOSAHAJRCHQHHS-VQIMIIECSA-N 439.538 -0.529 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(S(C)(=O)=O)CCC1 1740630727 KUTSLXZXMQERLI-CQSZACIVSA-N 427.552 -0.072 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1740640155 YDUXIJYLQJUESB-QGZVFWFLSA-N 433.472 -0.435 30 10 IBEE CS(=O)(=O)NCCCn1c(-c2cnccn2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1771366507 SKIAWBJMDCGXKF-OAHLLOKOSA-N 431.526 -0.149 30 10 IBEE N#CCS(=O)(=O)N1CC[C@H](N2CCN(C(=O)[C@H]3OCCc4ccccc43)C(=O)C2)C1 1856857827 MGTYBEJRLKRXLI-LPHOPBHVSA-N 432.502 -0.101 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 32826745 GNLRMAYYNUCOMB-UHFFFAOYSA-N 436.534 -0.233 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)Cc2c(C)nn(-c3cncc4nnnn34)c2C)CC1 441478642 XNLVFPRTLARDJK-UHFFFAOYSA-N 438.496 -0.689 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCC(=O)N2)CC1 1286492463 GCPNDXTXZBZFFR-HZPDHXFCSA-N 448.549 -0.575 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1539265210 DOUHUPHGXHFDGE-KRWDZBQOSA-N 446.537 -0.555 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCOC[C@H]2C)CC1 1690143881 FVFOFHFRWZELEC-SJLPKXTDSA-N 443.552 -0.084 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1722365977 GTOQODJKHCEVNO-CHWSQXEVSA-N 431.465 -0.210 30 10 IBEE CN(C)S(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1 1747606369 FKSUZBRXTVDAKX-DOMZBBRYSA-N 434.519 -0.486 30 10 IBEE COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 441221514 AJGOXFYWOBCYGD-LMSBXDPUSA-N 445.476 -0.072 30 10 IBEE C=CCN(CCOC)c1nnc(C(=O)NC(C)C)n1CC1(O)CCS(=O)(=O)CC1 1286765816 KFMQRDKHYKOTSB-UHFFFAOYSA-N 429.543 -0.005 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCOCC1 1539179907 TZTZRKNAYDYQHO-CVEARBPZSA-N 426.543 -0.599 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2NC(=O)CC23CCN(C(=O)OC(C)(C)C)CC3)C1=O 1636731550 WIOKYXLQYHMDOI-UHFFFAOYSA-N 449.464 -0.004 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCS(=O)(=O)C[C@@H]2CC(=O)OC)c1 1648600178 JYFYBAJJGQDYHA-AWEZNQCLSA-N 428.488 -0.600 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCN(CCOC)C(=O)OC(C)(C)C)CC1 1685997821 LESWMHAGAUXFFO-UHFFFAOYSA-N 447.558 -0.335 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1705566025 LKHDRGLFWBTTJE-UWVAXJGDSA-N 437.566 -0.135 30 10 IBEE C#CCN(c1nnc(C(C)C)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1722359202 QYWJTXWOGWFCHX-RHSMWYFYSA-N 430.552 -0.422 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)NC1CC1 1740639317 AFFGHKBFXNSTFI-KRWDZBQOSA-N 448.549 -0.257 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC2CC2)CC1 1749650669 FBHAOOPKODXPDO-AWEZNQCLSA-N 425.559 -0.278 30 10 IBEE N#Cc1cccc(-c2nnc(N3CCS(=O)(=O)CC3)n2CC(=O)N2CCOCC2)c1 1771531760 BQMAIUGDDAYJKC-UHFFFAOYSA-N 430.490 -0.090 30 10 IBEE CC(C)CNC(=O)C(C#N)=c1sc(=Cc2cscn2)c(=O)n1CCN1CCOCC1 497580831 NTHRVMIHYBPTHF-UHFFFAOYSA-N 447.586 -0.026 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)CC1 1215330067 XEZOJBWYDIGOQV-UHFFFAOYSA-N 441.535 -0.256 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1301475533 VKPQCGVFPQQUGZ-AWEZNQCLSA-N 444.496 -0.711 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(O)CCSC1)[C@@H]1CCS(=O)(=O)C1 1539222718 XDGYUNDZPGBRJZ-GLJUWKHASA-N 439.563 -0.276 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS[C@@H](C)C1 1540871806 UOBVSPGMNMYGTK-UONOGXRCSA-N 444.583 -0.145 30 10 IBEE C[C@H](CC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)/N=C1/NS(=O)(=O)c2ccccc21 1648156188 YUVGFYSKOXAFMX-FHSNZYRGSA-N 436.515 -0.100 30 10 IBEE COCCOCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1698223705 SJSNLQASZKRVDH-QGZVFWFLSA-N 439.476 -0.373 30 10 IBEE CN(C)C(=O)CN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2ccc(C#N)o2)CC1 1747545534 KQDVJPXSVAFCAK-INIZCTEOSA-N 426.481 -0.048 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(F)(F)F)CC1 1748990664 ZNBDMAXRVLBLDE-CYBMUJFWSA-N 436.460 -0.072 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2cccnn2)CC1 1749677887 NRJWZJZHQQDGKU-UHFFFAOYSA-N 425.497 -0.181 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)NCCCOC)n(C[C@@H]2CCCO2)c1=O 512720960 QJUJPWNFBPNXGS-INIZCTEOSA-N 445.545 -0.039 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)OC)[C@@H]1CCS(=O)(=O)C1 1300482346 DZWZIICTNIDNCG-HZSPNIEDSA-N 433.556 -0.450 30 10 IBEE C#CCN(c1nnc(CC(C)C)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1300499844 YIZBEYISCMOIRW-HNNXBMFYSA-N 431.584 -0.005 30 10 IBEE C=CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1359209034 ZEGGPZRLFZVJKA-STQMWFEESA-N 425.515 -0.999 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN(C)CCOC)CC1 1539476757 DPSHAACKQXZBPP-QGZVFWFLSA-N 431.541 -0.227 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC2(O)CCOCC2)CC1 1588742281 PXEHGXUGZBZOFP-INIZCTEOSA-N 440.570 -0.425 30 10 IBEE Cn1cc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@](F)(C#N)C2)cn1 1618412070 GKSMZODSDFHYQN-PBHICJAKSA-N 438.489 -0.165 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2CCOC[C@H]2C1 1690155643 MAWXLVNCAAWWHZ-LSDHHAIUSA-N 428.584 -0.225 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCS(=O)CC1 1690715767 UMHYHNBJBANVPU-GFCCVEGCSA-N 439.585 -0.942 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1760294892 JAMQCCOLHYLDKR-OLMNPRSZSA-N 442.563 -0.278 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 742501737 XYZSHOHRIAGWPA-OAHLLOKOSA-N 433.534 -0.050 30 10 IBEE C#C[C@H]1COCCN1C(=O)CCC(=O)N(CCOC)c1c(O)nc(=O)n(CC(C)C)c1N 1275550279 ZOCJMPSUQLRKQE-HNNXBMFYSA-N 449.508 -0.193 30 10 IBEE C#CCSCCn1c([C@H](C)OCCOC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1300740650 ABVGABOJJNVEDS-LSDHHAIUSA-N 436.538 -0.485 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2c3c[nH]nc3CN2C(=O)OC(C)(C)C)CC1 1302923705 CYIHJXSPOGVZJL-OAHLLOKOSA-N 438.510 -0.187 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@](F)(C#N)C3)n2CCOCCCO)C1 1316358510 ZPYVGYCDLGFXGX-YOEHRIQHSA-N 446.505 -0.548 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CC(=O)N2CCOCC2)CC1 1690113716 RQAPLFMDQFECNG-QFIPXVFZSA-N 446.552 -0.067 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1740627045 OEWUXZMOZNEBAL-HRCADAONSA-N 442.563 -0.014 30 10 IBEE N#CCCN1CC[C@@H](N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)C4CC4)C3)C(=O)C2)C1 1855097477 GDIJDLHDMOZLRZ-IAGOWNOFSA-N 437.566 -0.151 30 10 IBEE CCOC1CC(O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)C1 1296958811 CUMORMIZQUDOJU-XYSPPFBYSA-N 425.511 -0.161 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1359299910 PNLOLCMUFMDYBL-HUUCEWRRSA-N 426.543 -0.008 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2=NOC3(C2)CN(C(=O)OC(C)(C)C)C3)CC1 1588198948 BYOJTDNZIAITAI-UHFFFAOYSA-N 441.510 -0.636 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(C)n(C)c2=O)CC1 1588741558 DXQUBHYNJAFOTQ-MRXNPFEDSA-N 447.565 -0.301 30 10 IBEE C#CCN(C(=O)NC[C@H](NS(=O)(=O)N(C)C)C1CCCC1)[C@H]1CCS(=O)(=O)C1 1683689758 SCCFZYYFACDILE-HOTGVXAUSA-N 434.584 -0.227 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1705598062 APDDGWUUCVBNLM-APWZRJJASA-N 437.522 -0.775 30 10 IBEE C=CCN(C[C@H]1CC(=O)N(C(=O)C2CCN(S(C)(=O)=O)CC2)C1)[C@@H]1CCN(C)C1=O 1857285405 UFADTZMHWBXWES-NVXWUHKLSA-N 440.566 -0.248 30 10 IBEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865725562 FLLOFZXGXGZONR-DOMZBBRYSA-N 442.472 -0.160 30 10 IBEE C[C@H](C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)n1cnc(C#N)n1 798744322 RNTUMRJBPBFXLK-CQSZACIVSA-N 432.462 -0.213 30 10 IBEE COC(=O)CCN(CC#N)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1175483102 BRCZKHDQVXWEBL-UHFFFAOYSA-N 438.506 -0.288 30 10 IBEE COCCN(C)CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 1712418944 DMAMKIUEVQGFRS-HZPDHXFCSA-N 426.543 -0.123 30 10 IBEE C=C[C@@]1(CO)COCCN1S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270516670 XBWYXMPEMHRDHB-CRAIPNDOSA-N 428.463 -0.055 30 10 IBEE CN(C)c1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1 254382953 JAGIARWKUGPFTQ-MJXUCMMTSA-N 429.437 -0.345 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1286820536 MXCBVHRGADQJOP-MELADBBJSA-N 432.524 -0.658 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](C(=O)OC)C1 1286820668 OXZQYRMTUWBMMP-KGLIPLIRSA-N 446.551 -0.220 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cn(-c3ccc(OC)cc3)nn2)CC1 1469268805 WLLOYOZJYGFQKB-UHFFFAOYSA-N 433.494 -0.429 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC(=O)N1CCOCC1 1507670184 ZFEZCEOIRAGHFK-QGZVFWFLSA-N 433.534 -0.108 30 10 IBEE N#C[C@@]12CN(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)C[C@H]1CS(=O)(=O)C2 1538539882 ODQVHWVDXVDORK-YJBOKZPZSA-N 438.531 -0.121 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1595543979 CXDVSWGZQDBPRJ-IRXDYDNUSA-N 431.541 -0.173 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN2CCOC[C@@H]2C)CC1 1690143882 FVFOFHFRWZELEC-WMZOPIPTSA-N 443.552 -0.084 30 10 IBEE O=C(O)c1nnn([C@@H]2CO[C@H]3[C@H](OS(=O)(=O)c4ccccc4)CO[C@@H]32)c1C(=O)O 247442542 XOVXZFYKTCNTBS-MHWZDGSBSA-N 425.375 -0.213 30 10 IBEE Cc1nn(C)c(N2CCN(C(=O)N[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)CC2)c1C#N 558215792 VSNCYOUMARGTFC-OAHLLOKOSA-N 438.558 -0.297 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1286814829 WYMHSZXQAHSZQR-CQSZACIVSA-N 445.567 -0.262 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(Cc3cccnc3)n2CCNS(C)(=O)=O)CC1 1359046221 JHHJSTOZOXMODD-UHFFFAOYSA-N 445.549 -0.221 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2ncn(C)n2)CC1 1507733573 DDPMYFGATFVUEW-UHFFFAOYSA-N 425.497 -0.343 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCCOc2ccc(S(C)(=O)=O)cc2)CC1 1650845995 DYGLEJGYHGTYKR-UHFFFAOYSA-N 443.547 -0.139 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CN(Cc3ccncc3)CCO2)CC1 1684464597 IYOJXZTYLQFZNG-SFHVURJKSA-N 436.538 -0.923 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1690046732 GFBBZSNOZGOAIU-IRXDYDNUSA-N 437.522 -0.511 30 10 IBEE C#CCN(c1nnc([C@@]2(OCC)CCOC2)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1705560331 FYJZHGNUNJXQOH-DNVCBOLYSA-N 439.538 -0.355 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N2CCOCC2)C1 1722710869 PMEYAPZSHCXHOM-HUUCEWRRSA-N 442.542 -0.472 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)Cn2c(=O)ccn(Cc3ccccc3)c2=O)CC1 32464369 CCVFZOQIDUUNKE-UHFFFAOYSA-N 425.489 -0.495 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1286794119 XCPYUPOHJSKHSY-BORJPKMPSA-N 437.497 -0.336 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1300312349 YVFBYZGQJWJHSQ-CAOSSQGBSA-N 427.527 -0.391 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C)COC1 1300672353 ZKZMASMIEAZGOE-HNNXBMFYSA-N 427.527 -0.267 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(O)CCSC1)[C@H]1CCS(=O)(=O)C1 1539222720 XDGYUNDZPGBRJZ-SUNYJGFJSA-N 439.563 -0.276 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(c3cc(OC)ccc3OC)=NO2)CC1 1558075022 NACNUDKIRNHUPV-GOSISDBHSA-N 436.490 -0.191 30 10 IBEE COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)C1=O 1611165497 PMGBIWOMVFOTPL-SVIJTADQSA-N 446.485 -0.141 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C[C@H]3NC(=O)NC3=O)cc2)CC1 1669481749 NISJYMPWPIXCJW-OAHLLOKOSA-N 434.478 -0.946 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCOCCOC)CC1 1690124673 QXOJDFKGZWTBOV-KRWDZBQOSA-N 425.555 -0.012 30 10 IBEE C#CCSCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@]1(OCC)CCOC1 1722464713 PTIOKKJXSFUKLT-YWZLYKJASA-N 448.549 -0.556 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)CS(=O)(=O)c2ccc(F)cc2)CC1 1175514720 FTQUPJGBPDNPCS-AWEZNQCLSA-N 431.511 -0.153 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)N2CCN(c3ccc(F)cc3)CC2)CC1 1302924014 HNDSBELUAPQTDC-KRWDZBQOSA-N 437.541 -0.052 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CC[C@H](CO)O2)CC1 1507720976 HNYDVGGZXHJZTL-HRCADAONSA-N 426.543 -0.817 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2cnn(C)c2)CC1 1595788735 IDZQMASVQUOBNS-INIZCTEOSA-N 448.553 -0.110 30 10 IBEE C=CCNC(=O)Cn1c(Cc2csc(C)n2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690673984 LELLRKSZBUJRED-AWEZNQCLSA-N 444.521 -0.917 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(C)COCCO1)[C@@H]1CCS(=O)(=O)C1 1705567708 ZQPIUSWSYHZSDV-ZRGWGRIASA-N 437.522 -0.339 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1749670479 UKEUREKBBPKMET-GJZGRUSLSA-N 426.543 -0.150 30 10 IBEE CN(C)c1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 254382950 JAGIARWKUGPFTQ-LJGDNWOOSA-N 429.437 -0.345 30 10 IBEE CS(=O)(=O)CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 524891559 USFBTFZFECCTJL-UHFFFAOYSA-N 435.549 -0.371 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](C(CC)CC)N2CCOCC2)CC1 1223076414 SBILCUSVTYIYBM-SFHVURJKSA-N 429.587 -0.082 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H]2CCC(=O)N[C@H]2C1 1286349807 OWIZGVYKKKLDNM-PMPSAXMXSA-N 436.538 -0.261 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(C(N)=O)CCOCC1 1300578750 OJLZAVMBDHZCNR-MRXNPFEDSA-N 433.534 -0.075 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCN(C)C2)C1 1540883440 ZVSXTIIPKHJCQE-IIDMSEBBSA-N 428.559 -0.264 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)[C@@H](F)C1 1595551589 SBSNUFYMDXHQSW-RDBSUJKOSA-N 430.506 -0.293 30 10 IBEE CC1=C2C(=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@H]2O)C(=O)c2c(O)cccc21 1616048284 RERWXFYXXMUCKE-RYUMIWLPSA-N 442.424 -0.294 30 10 IBEE C#CCOCCOCCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O 2049382330 FVTYPXWPRYSULH-UHFFFAOYSA-N 431.438 -0.674 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@]2(F)CN(C(=O)OC(C)(C)C)CC23COC3)CC1 1297518144 XESQJNMCYHWJSR-OAQYLSRUSA-N 438.500 -0.144 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NCCC(=O)N2CCN(C(C)=O)CC2)s1 1585341738 DPCOHKXIZPTAAL-UHFFFAOYSA-N 442.563 -0.048 30 10 IBEE CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1617200052 BROWSJRQDUGXTO-DLBZAZTESA-N 441.531 -0.113 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN1S(C)(=O)=O 1705477759 RQLVFTNCGOKWSY-MELADBBJSA-N 432.572 -0.230 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(O)CCOCC2)CC1 1722447102 DVKJYQAMMLBKKC-MRXNPFEDSA-N 430.509 -0.264 30 10 IBEE N#CCS(=O)(=O)N1CC[C@@H](N2CCN(C(=O)[C@H]3COc4ccccc4C3)C(=O)C2)C1 1856873878 QVRVRGMMIXGIOJ-IAGOWNOFSA-N 432.502 -0.164 30 10 IBEE C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 917925343 CNRRJQGQALDJES-MRXNPFEDSA-N 426.516 -0.030 30 10 IBEE C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 917925407 FEQFVGMJMFYJCP-DZGCQCFKSA-N 440.499 -0.065 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1507640854 WYQDHKWKFLDGOF-MGPUTAFESA-N 448.549 -0.495 30 10 IBEE N#C[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)CC2CC2)CCO1 1555993075 HTQKZXNPWXGXOJ-GJZGRUSLSA-N 443.551 -0.266 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](N2CCCC2=O)C1 1722698578 IDFUTZIVCMLPLZ-HUUCEWRRSA-N 436.538 -0.317 30 10 IBEE C=CCNC(=O)Cn1c(N2CC[C@H](S(C)(=O)=O)C2)nnc1[C@@]1(OCC)CCOC1 1722704207 QMHMLRYFMQVUPN-KBXCAEBGSA-N 427.527 -0.144 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 684113390 FWFLFCIEYMJPPN-UHFFFAOYSA-N 430.552 -0.455 30 10 IBEE N#Cc1ccsc1NC(=O)CN1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 1191753099 DGRCXPMLKUNYIK-CQSZACIVSA-N 425.536 -0.521 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(OCCO)c(OC)c2)CC1 1221229629 JUBJLDCBAZZEQG-UHFFFAOYSA-N 426.495 -0.639 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)CCOC 1286448370 SSSYYMMUCQHCAE-CRAIPNDOSA-N 429.543 -0.142 30 10 IBEE C#CCN(CC#C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1Cc1nnn(C)n1 1300511741 OSLVMBVIVNKNKX-UHFFFAOYSA-N 439.505 -0.160 30 10 IBEE C=CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(=O)NC)C1 1359337174 LAYVJMAGGYDZQD-CHWSQXEVSA-N 432.572 -0.241 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1748732040 QVOSQFBJHRBSSU-KGLIPLIRSA-N 437.526 -0.226 30 10 IBEE CCCN1CC(=Cc2cn(C)c(=O)n(C)c2=O)C(=O)C(=Cc2cn(C)c(=O)n(C)c2=O)C1 2040500309 ZHIXBLPACIIXFW-UHFFFAOYSA-N 441.488 -0.757 30 10 IBEE CN(C)S(=O)(=O)N1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1 812354878 MUCCNBAGJOSOPE-UHFFFAOYSA-N 443.551 -0.544 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2NC(=O)CC2(C)C)CC1 1359029181 QWBCLSLAIABVBL-GJZGRUSLSA-N 437.570 -0.442 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2nnc3n2CCC3)CC1 1507722431 WUDMXBKIIYCJNY-CQSZACIVSA-N 433.542 -0.771 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1539370266 SYMBETFXIBUZBK-IRXDYDNUSA-N 440.570 -0.209 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CC(=O)N(c3cnn(CCOC)c3)C2)CC1 1615208776 HIJUQCKGFDSJPT-KRWDZBQOSA-N 430.509 -0.834 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)CC1 1636475820 YKVNDNKAZJNRPA-UHFFFAOYSA-N 442.563 -0.416 30 10 IBEE CN(C)C(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1710980461 FULNFVPVLDFDPT-MRXNPFEDSA-N 436.476 -0.558 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1722727306 KCDUFCLTQWDSGN-HNNXBMFYSA-N 435.510 -0.323 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1749735785 XBFFHJQCJPRUJK-LSDHHAIUSA-N 447.583 -0.147 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCCS1(=O)=O 1760209418 CGUJPWOTXQQOAZ-OAHLLOKOSA-N 442.567 -0.613 30 10 IBEE CN(C)[C@@H]1C(=O)/C(=C(/N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12 100375439 JYHCQVWYCGHXGP-XGGBXNPHSA-N 444.440 -0.371 30 10 IBEE C#CCn1nc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2c1=O 585170574 MDBLAYSGIHWASV-UHFFFAOYSA-N 433.428 -0.907 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N2C[C@@H](N3C(=O)CNC3=O)C[C@H]2C(=O)OC)c1 1148186834 IJFZADOQDWYCSW-HOCLYGCPSA-N 447.469 -0.209 30 10 IBEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@@H]1CCCN(CCN2CCOCC2)C1 1175930544 BBVWXIYXKAOLIF-MRXNPFEDSA-N 435.550 -0.362 30 10 IBEE C=CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1)C1CC1 1286737432 MEQHMGWLMYKBBK-CXAGYDPISA-N 430.552 -0.115 30 10 IBEE COC[C@H](Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1)OC 1315800983 XACQJHSTNLZHEA-SJORKVTESA-N 439.476 -0.375 30 10 IBEE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@@H]2CCOC2)n1CCN/C(O)=C1\N=CC=CC1=O 1511975394 XFDLPWFZHZLHHO-QJGXAYKQSA-N 429.481 -0.025 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccccn2)CC1 1722689820 ANZPEZSIJHBJQM-HNNXBMFYSA-N 448.553 -0.088 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1760294891 JAMQCCOLHYLDKR-BMGDILEWSA-N 442.563 -0.278 30 10 IBEE COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCN(O)C2=O)CC1 816693887 VDDDBCTXBLXEIZ-CQSZACIVSA-N 425.463 -0.020 30 10 IBEE CN1CCC(CNC(=O)CNS(=O)(=O)c2cccc(C#N)c2)(N2CCOCC2)CC1 1654640735 GTDCHEVVLNOTBS-UHFFFAOYSA-N 435.550 -0.251 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(N3C(=O)CN(C)C3=O)c2)CC1 1666086234 OZSSLRAYCKAQFT-UHFFFAOYSA-N 434.478 -0.298 30 10 IBEE C=CCCOCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1690507314 JNQRFYIRIFSQBW-MRXNPFEDSA-N 447.540 -0.005 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1705900856 RTRUHVZXZDMKAX-OAHLLOKOSA-N 441.540 -0.230 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1303639732 GFQPKVOTHVXJHS-ZNMIVQPWSA-N 428.515 -0.235 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3cc(C)ccc3OC)C2)CC1 1643372418 KMAOYVALWJDNFQ-INIZCTEOSA-N 434.518 -0.032 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)c1 1645577918 FVDZQWGOKAMDQM-AWEZNQCLSA-N 431.474 -0.594 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@]2(OCC)CCOC2)n1C[C@]1(O)CCS(=O)(=O)C1 1690034475 JAEJGALKYKSSJD-WOJBJXKFSA-N 436.534 -0.057 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1740957571 SIKUWDZPJZEXMK-UHFFFAOYSA-N 441.540 -0.275 30 10 IBEE C[C@@H]1OC(=O)C2=C1CS[C@H](CNC(=O)/C(=N/OCC(=O)O)c1csc(=N)[nH]1)N2 504702745 VGFXYCFOQOJNFI-OYGQHILISA-N 427.464 -0.661 30 10 IBEE in-vitro C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 610090278 XQHPIWDCIJSISW-GDBMZVCRSA-N 440.547 -0.444 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cc(OC)nc2C)c(=O)n1CCOC 781654586 SVNUBWHTMDXXKX-UHFFFAOYSA-N 446.529 -0.158 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCCn1ccnn1)[C@@H]1CCS(=O)(=O)C1 1286382683 SYQJQJAKBCKSSW-OAHLLOKOSA-N 434.526 -0.275 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](CNC(C)=O)C1 1286592746 TWHPLEZJQLFNLJ-HZPDHXFCSA-N 442.542 -0.472 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2nn(C)cc2I)CC1 1542894647 GMOKLKANQICVDB-UHFFFAOYSA-N 429.262 -0.078 30 10 IBEE CS(=O)(=O)NCCn1c([C@@H]2CCOC2)nnc1N1CCN(c2ncccc2C#N)CC1 1620178144 YSYMEIUOUHGYKA-MRXNPFEDSA-N 446.537 -0.076 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C[C@H]3CC(=O)NC3=O)cc2)CC1 1623148712 LMXBSWPIBNGFPL-HNNXBMFYSA-N 433.490 -0.491 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1690046731 GFBBZSNOZGOAIU-IAGOWNOFSA-N 437.522 -0.511 30 10 IBEE CCOCc1nnc(N2CCN(C(=O)NC)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1696332279 UPUXCOJVJPYFPU-MSUUIHNZSA-N 432.485 -0.198 30 10 IBEE C=CCN(CC=C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1749560577 RAQGHFBKHQNZQU-CZUORRHYSA-N 433.556 -0.384 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCO[C@H]1C)[C@@H]1CCS(=O)(=O)C1 1760187205 BZZNPIRTOVQSCX-ZSZQSSIHSA-N 434.522 -0.155 30 10 IBEE C#CCN(c1nnc(COCC)n1CCC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1760193064 SGGIXULAUIZZNQ-INIZCTEOSA-N 439.538 -0.310 30 10 IBEE CO[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1)C1CC1 1769660863 FJWBZMHBHVZROK-XHSDSOJGSA-N 440.526 -0.235 30 10 IBEE C=CCN(C[C@@H]1CCC(=O)N(C(=O)C2CN(S(C)(=O)=O)C2)C1)[C@H]1CCN(C)C1=O 1857050950 SJYVZYBJVVSTFD-HOCLYGCPSA-N 426.539 -0.638 30 10 IBEE C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 1851098 JBIWCJUYHHGXTC-VEYLGGCJSA-N 444.440 -0.348 30 10 IBEE CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN3CCOC[C@H]3C2)cc1 755425247 SMPKWXQXDHJNRD-XEFZIOHMSA-N 449.533 -0.019 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1286780814 IJAOKWKCMDRLGG-HNNXBMFYSA-N 433.513 -0.454 30 10 IBEE C[C@]1(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CCS(=O)(=O)N1 1290637569 SDUOQQZSJDBZMM-QGZVFWFLSA-N 426.520 -0.137 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(O)CC1)[C@@H]1CCS(=O)(=O)C1 1300496654 STMAWKJSFJIVGQ-ZIAGYGMSSA-N 428.536 -0.668 30 10 IBEE C#CC[C@@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 1468557337 BZVALCODLCEGAP-INIZCTEOSA-N 437.518 -0.191 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1587562813 UCKHYWXEIFZDGD-CABCVRRESA-N 425.559 -0.490 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1588074986 VHJBVSGOVCSLIB-LSDHHAIUSA-N 445.567 -0.352 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C(=O)NCC(=O)OC)cc2)CC1 1657666154 KCJIDLWXARAHPT-UHFFFAOYSA-N 437.478 -0.794 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N(C)C)CC1 1705524581 PBRBINRMDLENOL-HNNXBMFYSA-N 425.559 -0.488 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C)C1=O 1722395870 CIEAGEYWNLKFOM-OXQOHEQNSA-N 448.549 -0.448 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1740963439 KUAISMDPWPKYMB-UHFFFAOYSA-N 441.496 -0.711 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2C[C@H]2COCCO2)C1 1316357414 RSHKRPPBJPANHC-JJRVBVJISA-N 444.489 -0.532 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCC(=O)N2)n1CC1(O)CCS(=O)(=O)CC1 1507712805 PQJBMOKBOGRNKG-AWEZNQCLSA-N 425.511 -0.745 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@H]2CCNC(=O)[C@H]2C1 1540902515 LFWLSGAFCUWAPU-QLFBSQMISA-N 436.538 -0.208 30 10 IBEE C=CCN1CC[C@@H](N(C)C(=O)c2cc(S(=O)(=O)NCC(N)=O)ccc2Cl)C1=O 1626245966 FGIYTGCIBJPNEK-CQSZACIVSA-N 428.898 -0.038 30 10 IBEE Cc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)c(=O)n1C 1707499798 FCYAOMOVUOWLGC-HZPDHXFCSA-N 432.506 -0.036 30 10 IBEE C=C(C)COCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1760357524 KNAWJNXGDOEEHT-OAHLLOKOSA-N 447.583 -0.146 30 10 IBEE CC(C)(C)OC(=O)N1CC(NC(=O)c2nccnc2B2OC(C)(C)C(C)(C)O2)(C(N)=O)C1 2267880829 VZBUABNJZXUUCL-UHFFFAOYSA-N 447.301 -0.020 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2c3c[nH]nc3CN2C(=O)OC(C)(C)C)CC1 1302923702 CYIHJXSPOGVZJL-HNNXBMFYSA-N 438.510 -0.187 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(=O)NCC1CC1)[C@H]1CCS(=O)(=O)C1 1358955928 WYNSEBKIOSVATD-HNNXBMFYSA-N 436.538 -0.431 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1595602870 SXYBHBWXWBGXOV-MRXNPFEDSA-N 445.524 -0.297 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(C(=O)OCC)=NN2c2ccccc2)CC1 1650845908 AQAAQQKMONJZRA-GOSISDBHSA-N 447.517 -0.204 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNC(=O)C(C)(C)C)CC1 1690112102 PQQCRTBNKPFGFC-OAHLLOKOSA-N 439.586 -0.194 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC1([S@@](C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1705565889 KIUIPYGOEGDGEK-TXTZVMOISA-N 439.563 -0.233 30 10 IBEE CN1CCN(c2nnc(COc3ccc(C#N)cc3)n2CC(=O)N2CCOCC2)CC1=O 1729602690 GHHCESULMYYPOG-UHFFFAOYSA-N 439.476 -0.134 30 10 IBEE C#CCNC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254765185 NLVPOGMMACGFEW-BPKGMFCQSA-N 428.394 -0.998 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1C[C@H]1CCCO1 440377500 CYSGHQKYTZEPKA-MRXNPFEDSA-N 440.481 -0.085 30 10 IBEE Cn1ccc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CCN3CCOCC3)c2=O)c1 763438917 ZOOARMOFHNSZPL-UHFFFAOYSA-N 441.557 -0.294 30 10 IBEE CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)C1=O 1198072045 NYUUFBKXVQEKBQ-YSSFQJQWSA-N 445.501 -0.255 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN(CC(=O)N(C)C)CC2)nnc1[C@]1(OCC)CCOC1 1540876326 NYMFVWJFPSXXPO-NRFANRHFSA-N 449.556 -0.557 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 1541086037 JETTWDDGHPEYJX-HNNXBMFYSA-N 426.516 -0.093 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCCCO)[C@@H]1CCS(=O)(=O)C1 1588054511 NWKUJPBDYDDREP-JKSUJKDBSA-N 444.579 -0.031 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(C)(C)O)CC1 1690124879 WHAKYGBRABPVKF-MRXNPFEDSA-N 440.570 -0.473 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CC(=O)N(CCOC)C1 1748846512 HXSNTSSOGXFNQO-IAGOWNOFSA-N 433.534 -0.252 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CC 1760249947 VLLGUXBFMQKHEF-YJBOKZPZSA-N 429.543 -0.142 30 10 IBEE C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1300675657 UWKOAHPZHWNNHR-MRXNPFEDSA-N 438.554 -0.232 30 10 IBEE N#C[C@]12CN(C(=O)[C@@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)C[C@H]1CS(=O)(=O)C2 1456613887 PJKJPWRUNXDHQR-MZRZTIOWSA-N 435.477 -0.273 30 10 IBEE COc1ccccc1[C@@]1(C)NC(=O)N(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1=O 1463163752 PMGBIWOMVFOTPL-CJMONDIMSA-N 446.485 -0.141 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2cccc(F)c2)n2nnnc2C)CC1 1471451131 NPJOZZCAYMGEJU-QGZVFWFLSA-N 435.485 -0.484 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)OCCOC)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1539430595 LRZKBWQXCHTQQD-QFBILLFUSA-N 441.554 -0.693 30 10 IBEE CCO[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCNS(=O)(=O)CC)CCOC1 1547919264 LUFDPCLKJIYCBH-YJBOKZPZSA-N 442.542 -0.012 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)CC1 1558073716 XZULCCQBDDOUHG-UHFFFAOYSA-N 429.543 -0.849 30 10 IBEE C#CCN(c1nnc([C@H](C)OCCOC)n1C[C@H]1CCC(=O)N1)[C@@H]1CCS(=O)(=O)C1 1588035938 ZSOZXWWCXIVOQE-ARFHVFGLSA-N 439.538 -0.093 30 10 IBEE C#CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)OC(C)(C)C)[C@@H]1CCS(=O)(=O)C1 1625364588 YLFRECOESBSDSK-KGLIPLIRSA-N 436.552 -0.037 30 10 IBEE Cc1ccc(C(=O)N2CCS(=O)(=O)[C@H]3COCC[C@H]32)cc1S(=O)(=O)NCC#N 1637634985 HJUDZESOCIXPEW-ZBFHGGJFSA-N 427.504 -0.175 30 10 IBEE CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN(CCOC)C(=O)C1 1748293195 CIGOXRQFVNPXGU-UHFFFAOYSA-N 447.521 -0.339 30 10 IBEE CCn1c(=O)c2cc(S(=O)(=O)NCC#CCN3CCOCC3)ccc2n(CC)c1=O 1849811927 NLUKZEWDDTUZKV-UHFFFAOYSA-N 434.518 -0.183 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1 541325733 RGWHASPUFOHMQN-UHFFFAOYSA-N 426.451 -0.010 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)C(=O)C1 555258627 HHXCNEJPDKAZMU-OAHLLOKOSA-N 442.542 -0.518 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1301534458 BFKUHUMQRVXPCH-BEFAXECRSA-N 439.538 -0.155 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1358960677 JKFSIUSIKHKOKD-CQSZACIVSA-N 438.535 -0.204 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCn2nc(C)nc2C1 1507588101 FYBLZFGIWQABFY-HNNXBMFYSA-N 434.526 -0.055 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)CC1 1681067706 BLZLWKLGSSFBFB-INIZCTEOSA-N 428.536 -0.433 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1ccc(C(N)=O)nc1 1722429678 VAFGJQJKOZUQMS-HNNXBMFYSA-N 432.506 -0.192 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1722870248 UAAVRTSEASISGW-MGPQQGTHSA-N 425.515 -0.515 30 10 IBEE Cn1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)c1 763436530 HRZQXLGNGCNPCL-UHFFFAOYSA-N 427.530 -0.638 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)COCCO1 1286409530 NREPFUFIDHCNPZ-APWZRJJASA-N 437.522 -0.511 30 10 IBEE C#CCN(c1nnc(-c2cccnc2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1539216469 SKDOQXFPRZXCCT-OAHLLOKOSA-N 438.535 -0.484 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)N2CCCC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1539392888 YMIZVSUVUBENFT-SFHVURJKSA-N 425.511 -0.850 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)CC1 1636475514 LMGATZPHCMYHJX-UHFFFAOYSA-N 428.536 -0.529 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCN([C@H]3CCN(S(=O)(=O)CC(C)C)C3)CC2=O)CC1=O 1855023919 KDNYGESVGIZSQD-IRXDYDNUSA-N 440.566 -0.248 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)[C@H](O)CN(C)C(=O)OC(C)(C)C)CC1 1471450813 JQIFDBYIBAHEDE-HUUCEWRRSA-N 432.543 -0.538 30 10 IBEE C#CCN(c1nnc(C(C)(C)C)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1539203745 UIMRCMZJMRVZGF-RDTXWAMCSA-N 444.579 -0.248 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)c(C)cc2F)CC1 1671154030 BVQAQJGBRAPNQM-UHFFFAOYSA-N 433.483 -0.305 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCS(C)(=O)=O 1689852267 DFMXXEBDXFRLLL-ZIAGYGMSSA-N 433.556 -0.496 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H]([C@H]2CCCO2)C1 1690670834 JYHYTWSPGATJPI-OAGGEKHMSA-N 439.538 -0.133 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@H](C)C(=O)NC 1705936541 SQPIYFHMUOOSNO-UONOGXRCSA-N 447.583 -0.401 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2conc2COC)CC1 1722432440 XRKQHUZQUNNHFX-CQSZACIVSA-N 437.526 -0.174 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1300630779 FWZBMRRJZVJRJC-YJBOKZPZSA-N 426.543 -0.863 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C(=O)COC)CC1 1301477662 CTIMOFBYYWCZMX-UHFFFAOYSA-N 442.480 -0.477 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1508059575 XQMDSOOCRKRJES-KBPBESRZSA-N 433.556 -0.190 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)CC)c2)CC1 1663863275 AWVPVZJIJJIQLO-UHFFFAOYSA-N 435.549 -0.746 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOCCN(C)C 1722295486 KUBBFRYDECWATL-HZPDHXFCSA-N 428.559 -0.353 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(CC(=O)N(C)C)CC1 1760525286 AHWFRCXAQLDCBX-UHFFFAOYSA-N 426.525 -0.224 30 10 IBEE CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)c1=O 603724302 OUDAQZIJZYEJKH-UHFFFAOYSA-N 448.505 -0.143 30 10 IBEE C#CCN(CC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 744398936 UCLOYFDFTANMCB-IKGGRYGDSA-N 432.564 -0.697 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCN1CCOCC1 838534114 MIZIIYZAJWNIAI-UHFFFAOYSA-N 430.534 -0.995 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)CC1 1152967273 DCDUNOXYQOEGRX-UHFFFAOYSA-N 432.524 -0.418 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CCO[C@H](CNC(C)=O)C1 1286785631 HMUGLDJLTBESGA-CQSZACIVSA-N 445.480 -0.351 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)N(C)C)C1 1301556107 FWEYDMOVJYYCQY-LSDHHAIUSA-N 447.583 -0.147 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN([C@@H](C)C(=O)NC2CC2)CC1 1595544024 FFJLMQMEZAMZJX-HOTGVXAUSA-N 431.541 -0.127 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N2CCOCC2)CC1 1689965801 DDGXPUBYWOIBNU-INIZCTEOSA-N 438.554 -0.455 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCN1CCOCC1 1690104426 WKBSUXBXFIYRNH-QGZVFWFLSA-N 425.555 -0.012 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(CO)CC1 1705935740 CEILLLQEYBKBJW-HNNXBMFYSA-N 432.568 -0.010 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1 1740709277 LNBFFQKCHMUYHB-AWEZNQCLSA-N 444.583 -0.450 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCNS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1748823927 FTXNTXSJZMDCOH-HUUCEWRRSA-N 445.567 -0.304 30 10 IBEE CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@H]1CCCO1 501994580 OPKDAASOIRFHAW-MRXNPFEDSA-N 445.545 -0.132 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCN1CCOCC1 603796840 AXWOZRIJSFJPNI-UHFFFAOYSA-N 427.530 -0.335 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCC(CC(=O)N3CCN(C)CC3)CC2)c1=O 731355639 DQCKQZYSFUVALX-UHFFFAOYSA-N 446.552 -0.623 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1301482275 UCXBXLYCBZHNNQ-SJKOYZFVSA-N 441.514 -0.779 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCN(C)C2)C1 1540883439 ZVSXTIIPKHJCQE-HDMKZQKVSA-N 428.559 -0.264 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1589069736 NGITUORDDLQCRJ-RRFJBIMHSA-N 442.563 -0.093 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CCOC 1705583282 UOSAHAJRCHQHHS-APWZRJJASA-N 439.538 -0.529 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1 461297861 DAZXKLLXFSQFEA-AWEZNQCLSA-N 443.551 -0.434 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1359300643 HGJAQCJSXRSWKZ-KGLIPLIRSA-N 437.526 -0.962 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)CC1 1558073440 SIQAMJGDMAVUBH-UHFFFAOYSA-N 442.563 -0.058 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)CC1 1563646904 AOKDOQHREKSASD-UHFFFAOYSA-N 440.526 -0.964 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCN(Cc3ccccc3)C2=O)CC1 1633269396 WACPGUPPOQHACN-GOSISDBHSA-N 433.534 -0.028 30 10 IBEE CC(C)(C)OC(=O)COCCOCCNC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1 1638958443 DUHLDMVZEZYXBN-KBXCAEBGSA-N 431.511 -0.059 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCS(=O)CC1 1690715768 UMHYHNBJBANVPU-LBPRGKRZSA-N 439.585 -0.942 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C)C(=O)[C@@H]1C 1690724934 ZCUFQEYRNNDYHG-UONOGXRCSA-N 445.567 -0.552 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCCNC(C)=O)[C@@H]1CCS(=O)(=O)C1 1705559019 OMELLGBQLRDPPI-MRXNPFEDSA-N 436.538 -0.333 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCSCC1 1740611305 ZSXAMNDAZUEZNQ-HNNXBMFYSA-N 428.584 -0.271 30 10 IBEE C#CCN(CC(=O)N1c2ccc(S(N)(=O)=O)cc2C[C@H]1C)[C@@H]1CCS(=O)(=O)C1 111047151 WNGNENCBRVWHOA-UKRRQHHQSA-N 425.532 -0.266 30 10 IBEE C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(\N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 256003947 UEVKMCOZLJYVNG-DYCSESSTSA-N 444.440 -0.504 30 10 IBEE C#CCN(c1nnc(-c2ccccn2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1286387459 QXKWLSMQINKQNX-MRXNPFEDSA-N 444.517 -0.174 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CC2)C(=O)C1 1358930314 SGUGRVLDPMXLNB-INIZCTEOSA-N 436.538 -0.165 30 10 IBEE Cc1ccc(S(=O)(=O)NCCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)s1 1469478485 KKDNVMDABXBTRM-WFASDCNBSA-N 432.549 -0.085 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)C[C@H]1C 1508145285 LFRWKHKWZFHKAN-KGLIPLIRSA-N 445.567 -0.552 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc2n1CCC2 1539369708 OKBYIGSWJFPGND-CQSZACIVSA-N 434.526 -0.344 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(Br)o2)CC1 1643369549 GHBOEFQDTLOVGG-UHFFFAOYSA-N 433.284 -0.616 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N(C)C)ccc2OC)CC1 1671159185 OYFARGDASBJYIT-UHFFFAOYSA-N 444.535 -0.829 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](c2ccc(C)o2)N2CCOCC2)CC1 1674575812 BCXFLWYQUKBJFD-QGZVFWFLSA-N 439.538 -0.244 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@]2(O)CCO[C@H]2C)CC1 1705644089 GPKKQHIJLCCEBQ-YCRPNKLZSA-N 432.525 -0.078 30 10 IBEE C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN1S(C)(=O)=O 1740662454 SFGZOFAURLHBCX-UONOGXRCSA-N 432.572 -0.228 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740989518 PJCUSNDSVKRDQY-AWEZNQCLSA-N 445.505 -0.912 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)N(C)C 1760464826 QDNXRDPIKSMXID-ZDUSSCGKSA-N 436.560 -0.875 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCOCC1 1760464858 QONZGJKYPQXWOC-OAHLLOKOSA-N 442.542 -0.518 30 10 IBEE CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O 13826594 OLNJKAXRBXUBTB-JYJNAYRXSA-N 442.561 -0.309 30 10 IBEE in-vitro COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@@H]2SC1 15848223 WYUSVOMTXWRGEK-WQDUBLMJSA-N 427.464 -0.539 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CCO[C@@H](C(=O)NC)C1 1301496874 JIZKWFLWOVRYJP-CQSZACIVSA-N 431.453 -0.741 30 10 IBEE C=CCn1cc(CNC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)nn1 1636330908 NWMFERYMUWOBTN-GASCZTMLSA-N 427.531 -0.355 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCO[C@H]2CNC(=O)OC(C)(C)C)CC1 1644285424 OLPSITZIQPYWAB-CABCVRRESA-N 430.527 -0.472 30 10 IBEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1690746568 CWNIMMVUEGJDCC-KGLIPLIRSA-N 444.583 -0.158 30 10 IBEE CCOc1ccccc1C=NNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 254736611 FUQMJTSHRCAXGW-OWCBBSPXSA-N 429.437 -0.135 30 10 IBEE N#CC(C(=O)NC1CC1)=c1sc(=Cc2cc(-n3ccnc3)cs2)c(=O)n1CC(N)=O 543148351 DHSZCAOPSWJFAV-UHFFFAOYSA-N 440.510 -0.576 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(COC)cc2)c(=O)n1CCN1CCOCC1 610244885 ROUVGKMYHFZSPD-UHFFFAOYSA-N 442.541 -0.363 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1nncn1CC)[C@H]1CCS(=O)(=O)C1 1286379825 CPCKXXHPXGODEV-HNNXBMFYSA-N 446.537 -0.200 30 10 IBEE C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1)C1CC1 1286737202 KYOUKMWJOFFUPA-QFBILLFUSA-N 440.570 -0.168 30 10 IBEE C=C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1301065782 JGFGPNSGDGTCRO-BBRMVZONSA-N 433.556 -0.406 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCN(C)CC3)nc2)CC1 1563581461 FHQBVBLSEPSFHE-UHFFFAOYSA-N 435.554 -0.872 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 1682226241 FOCIRIRJQCUZBR-GOSISDBHSA-N 444.517 -0.546 30 10 IBEE C#CCN(CC#C)c1nnc(C(=O)Nc2ccccn2)n1C[C@@]1(O)CCS(=O)(=O)C1 1705572600 HXDBWRMDHTXEDM-IBGZPJMESA-N 428.474 -0.452 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)OC[C@H]2C1 1705937922 ISADUKNRUYWHCZ-CQSZACIVSA-N 438.510 -0.358 30 10 IBEE C[C@@H](CCC#N)N1CC[C@@H](N2CCN(C(=O)C3CN(S(=O)(=O)C4CC4)C3)C(=O)C2)C1 1855009371 ZHXXYSVHUSMFFJ-DOTOQJQBSA-N 437.566 -0.152 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(C(=O)OC)c2)CC1 24709767 MYHWOZOKNZCLFX-UHFFFAOYSA-N 439.490 -0.132 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4nc[nH]n4)CC3)cc2C1=O 468938317 LUXLFIGFKRBKDK-UHFFFAOYSA-N 430.446 -0.267 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)C1=O 726043588 YJVMFJSTFADYJJ-ZDUSSCGKSA-N 443.478 -0.822 30 10 IBEE CNC(=O)[C@H](C)N1C(=O)[C@H](CC(=O)NCCN(C)C)SC1=Nc1ccc(C(N)=O)cc1 813565284 XNSLGLDCNIINDI-WFASDCNBSA-N 448.549 -0.081 30 10 IBEE C=CCCOCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@@H]2C1 1286705612 BAFBTVNFUBUTKZ-UONOGXRCSA-N 427.531 -0.305 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCc2nn(C)c(=O)cc2C1 1301478194 IMKVZUPBZIZPGO-UHFFFAOYSA-N 449.475 -0.116 30 10 IBEE C#CCN(CC#C)c1nnc(-c2cccc(S(C)(=O)=O)c2)n1CCNS(C)(=O)=O 1507645352 XVOQYDDFYXEWAL-UHFFFAOYSA-N 435.531 -0.029 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(C)[C@@H]2c2ccc(OC)cc2)CC1 1650846168 MGPUPUCCOPRLDW-IEBWSBKVSA-N 434.518 -0.174 30 10 IBEE C#CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1 1722309461 XQXBOZKNDTWAFT-HNNXBMFYSA-N 426.543 -0.013 30 10 IBEE CN(CC1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1)c1ncccc1C#N 1892092499 KNODJBBBKYPWDC-UHFFFAOYSA-N 432.506 -0.112 30 10 IBEE C#C[C@H](NC(=O)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)[C@H]1CCCO1 773800822 WDGZEYCBVNVGKI-ZWKOTPCHSA-N 434.518 -0.142 30 10 IBEE N#Cc1ccc(N2C(=O)N[C@H](CCC(=O)N3CCN4CCOC[C@]4(CO)C3)C2=O)cc1 1156867219 RUBOKKBYIBXPPM-DYESRHJHSA-N 427.461 -0.331 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCS(=O)(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1286391220 GZFWGBGUPRDKOV-OAHLLOKOSA-N 429.568 -0.251 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1300412155 YMMMQCQAMXMQSG-HUUCEWRRSA-N 445.567 -0.352 30 10 IBEE C#CCOCCNC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1306821916 QBNVJQBBEYVTPQ-UHFFFAOYSA-N 429.520 -0.499 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N(C)C 1539325339 HLFYTRKEUACUOY-INIZCTEOSA-N 436.538 -0.448 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(CC(=O)NC(C)C)CC1 1540862331 ZELVVMDVTQUCMR-UHFFFAOYSA-N 434.545 -0.635 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3ccccn3)n2CCS(=O)(=O)NC)CC1 1588913319 HEOLREXNPWSAJZ-UHFFFAOYSA-N 431.522 -0.145 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 1632961408 ZHGFLNBMKFULNU-UHFFFAOYSA-N 440.547 -0.304 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(C(=O)OCC)=NN2c2ccccc2)CC1 1650845909 AQAAQQKMONJZRA-SFHVURJKSA-N 447.517 -0.204 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCOC1 1749669446 KXBGROBLEBAVBQ-KBPBESRZSA-N 428.515 -0.862 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)c(F)cc2C)CC1 1213523371 YRENDVYCQIEMEC-UHFFFAOYSA-N 433.483 -0.305 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(CN3CCN(C)CC3)cc2)CC1 1676606018 OJANRMUCHUFDCP-UHFFFAOYSA-N 448.593 -0.271 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2nc(Cc3ccccc3)no2)CC1 1684718093 FIGVJDZJWAKNKA-UHFFFAOYSA-N 432.506 -0.002 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccncc2OC[C@@H]2CCOC2)CC1 1686683620 LGVFCRQXLXCJSQ-MRXNPFEDSA-N 437.522 -0.208 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(O)CCOC2)CC1 1740708349 MICPPAFZLMNOTA-OAQYLSRUSA-N 430.509 -0.482 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1749683469 UMHDICSHVBOVGF-ZOBUZTSGSA-N 433.513 -0.140 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@@H]1COCCO1 1751233045 WLHKFMGNVFDFIK-FVQBIDKESA-N 439.542 -0.520 30 10 IBEE CS(=O)(=O)CCOCCn1c(CN2CCCC2=O)nnc1N1CC[C@](F)(C#N)C1 1770344107 XKDVSDJJIDAYQV-KRWDZBQOSA-N 428.490 -0.096 30 10 IBEE C[C@@H](CC(=O)NC[C@@]1(CO)COC[C@@H]2CCCN21)/N=C1/NS(=O)(=O)c2ccccc21 1159858321 BJHGYEXVAZJQKS-AUSJPIAWSA-N 436.534 -0.154 30 10 IBEE O=C1C(=O)N(CCCN2CCOCC2)C(=O)N1CC#CCN1C(=O)c2ccccc2C1=O 1165850518 KSAWGLJLVQBFNR-UHFFFAOYSA-N 438.440 -0.201 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(C=O)c4C[C@H]3C[C@@H]12 1307286676 IMNBEGYSZUPVOP-ZFMFGKPPSA-N 442.424 -0.067 30 10 IBEE N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCS(=O)(=O)C[C@H]2CCO)CC1 1308095264 ZSJACVUNIUVCAF-HZPDHXFCSA-N 426.564 -0.062 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2Cc2cccc(OCC(N)=O)c2)CC1 1507723742 SNHKRYDPWPYBCQ-GOSISDBHSA-N 437.504 -0.103 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN([C@@H](C)C(=O)NC2CC2)CC1 1508084458 BSVYNUFTKUZRPQ-GOEBONIOSA-N 444.540 -0.680 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCNC(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 1539215904 LISHTTILTYSUOO-HNNXBMFYSA-N 429.506 -0.112 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)OC[C@@H]2C1 1540897473 KAVORXJLDREFLO-ZDUSSCGKSA-N 426.499 -0.342 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCCCO)[C@@H]1CCS(=O)(=O)C1 1588054508 NWKUJPBDYDDREP-HZPDHXFCSA-N 444.579 -0.031 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCSCC2)CC1 1588811635 LGKTTYITMJJEGC-KRWDZBQOSA-N 438.623 -0.016 30 10 IBEE N#C[C@@]12CN(C(=O)Cc3csc([C@@H]4CCS(=O)(=O)C4)n3)C[C@H]1CS(=O)(=O)C2 1617488415 YWKKXRHAOUQQKT-WQGACYEGSA-N 429.545 -0.016 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCOCCOC)[C@H]1CCS(=O)(=O)C1 1760187995 MQGJPIZMZHOEPB-GJZGRUSLSA-N 425.511 -0.481 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](F)COC)CC1 1760261426 LQIYMGSYJBLSIH-HOTGVXAUSA-N 444.533 -0.649 30 10 IBEE CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(C(=O)CC#N)CC2)c1 503646321 XETNSRWTBGLRFS-UHFFFAOYSA-N 449.533 -0.028 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCOC3(CC(C(=O)OC)C3)C2)CC1 1248650906 FJHUUCKFJOQKEU-SWKXRBFHSA-N 428.511 -0.718 30 10 IBEE C=CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1)C1CC1 1301327778 XBLADANBMJREKQ-QAPCUYQASA-N 427.527 -0.083 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@H](C#N)C3)n2CCCCCCO)C1 1505136709 CXHUJSKYMORESZ-HZPDHXFCSA-N 442.542 -0.108 30 10 IBEE CS(=O)(=O)NC[C@H]1COCCN1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1 1659660648 UXRDOIOIMHOMCG-HOTGVXAUSA-N 441.579 -0.293 30 10 IBEE CS(=O)(=O)NCCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1731017539 WOMDKLKCNYTTHY-MRXNPFEDSA-N 444.521 -0.030 30 10 IBEE CCc1nnc(N2CCN(c3ncccc3C#N)CC2)n1C[C@]1(O)CCS(=O)(=O)C1 1763112361 KSWZHPDPJGQBCY-LJQANCHMSA-N 431.522 -0.017 30 10 IBEE Cn1nc(C(=O)N2CC(NC(=O)OC(C)(C)C)(C(N)=O)C2)cc1B1OC(C)(C)C(C)(C)O1 2267549100 XEOOOJKVBZMJAH-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCC)c2)c(=O)n1CC(=O)N(C)C 735068051 CQBZHVHJLXNZRM-UHFFFAOYSA-N 430.534 -0.366 30 10 IBEE C#CCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn(-c3ccccc3)n2)c1=O 758053269 HCZLIAXPFIHVEN-UHFFFAOYSA-N 446.492 -0.514 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1539369544 MKZSHMDKQSQLLO-INIZCTEOSA-N 447.521 -0.387 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCCn2cc(CO)nn2)CC1 1588864216 AHLOSXGSLYSGFV-UHFFFAOYSA-N 427.513 -0.670 30 10 IBEE CNC(=O)N1CCN(c2nnc([C@H]3CCOC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1711411078 CUJLKYWQYZMBFJ-DCOQFNDQSA-N 444.496 -0.230 30 10 IBEE C=CCN(CCOC)c1nnc(CN2CCCC2=O)n1CC1(O)CCS(=O)(=O)CC1 1749601031 VHFAZBHOTVQPDP-UHFFFAOYSA-N 441.554 -0.021 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2sccc2OC)c(=O)n1CCN1CCOCC1 532447857 FHIMXNALRNMBPK-UHFFFAOYSA-N 434.543 -0.439 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1300306980 AZSAIZDTSGAFJB-ZIAGYGMSSA-N 445.567 -0.354 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)CC)CC1 1539451803 ACTAAXPTVZUCLN-HNNXBMFYSA-N 429.568 -0.630 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1Cc1ccc(C(N)=O)nc1)[C@@H]1CCS(=O)(=O)C1 1588054022 JYLNAWMTMMFDKV-JKSUJKDBSA-N 444.517 -0.049 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2([S@](C)=O)CC2)CC1 1690112054 OWEZZDSTYLIIJF-PWFNWSNSSA-N 428.584 -0.445 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)N(CC)CC)CC1 1722698195 WARHQTQACJWXLU-UHFFFAOYSA-N 443.556 -0.029 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC2(CC1)COC(=O)N2 1722728703 XGFNJLUXKCTKPG-CYBMUJFWSA-N 438.510 -0.091 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)COC)CC1 1760262416 XMXUKVNGVAEOIA-DLBZAZTESA-N 440.570 -0.351 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H](C)N(C)C)CC1 1286486909 RNDZRQSNZWBJLL-CABCVRRESA-N 439.586 -0.196 30 10 IBEE C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1595405339 KPRGITJFZNQVRA-OAHLLOKOSA-N 436.538 -0.363 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCOCCOC)[C@@H]1CCS(=O)(=O)C1 1740616012 PQEXBYNGPNITMQ-MRXNPFEDSA-N 439.538 -0.196 30 10 IBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc2c(c1)OCCO2 1865722575 VITOXGPUMBDEOW-CQSZACIVSA-N 426.429 -0.148 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1=O 802746807 WHRKQOJZULGUCV-UHFFFAOYSA-N 425.511 -0.999 30 10 IBEE C#CC1(O)CN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2ccccc2C(F)(F)F)C1 1179982054 APTMOSJIKXHTEL-LBPRGKRZSA-N 433.408 -0.176 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCc1n[nH]c(C)n1)[C@@H]1CCS(=O)(=O)C1 1300491297 GMBJOEFPSPUYQA-ZIAGYGMSSA-N 432.510 -0.475 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](CC)C1 1301500727 OWRMJHWGAZCWFW-LSDHHAIUSA-N 442.542 -0.472 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1359333374 VWAURMKVDKWXKR-RRFJBIMHSA-N 428.511 -0.257 30 10 IBEE C[C@H]1CCCN(C(=O)C2CCN(C(=O)Cn3c(=O)c(C#N)cn(CCO)c3=O)CC2)C1 1614708391 KVZWCNHGRIWEQG-HNNXBMFYSA-N 431.493 -0.629 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccccc2NS(C)(=O)=O)CC1 1666255876 UUJFLKSVRDSYNY-UHFFFAOYSA-N 429.524 -0.647 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1n[nH]c(C)n1 1748891829 HCZSBZJYWFBEPS-MRXNPFEDSA-N 446.537 -0.257 30 10 IBEE CS(=O)(=O)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)CC1 15401296 MTBOCGVITCXUDQ-UHFFFAOYSA-N 443.551 -0.327 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CC1 1471451736 XOOXOKCNAKGUFM-UHFFFAOYSA-N 428.417 -0.383 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1540871405 LCUUEIYLRRLQFT-KRWDZBQOSA-N 431.541 -0.171 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)CC2CC2)CCO1 1555993077 HTQKZXNPWXGXOJ-LSDHHAIUSA-N 443.551 -0.266 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(NC(=O)COC)CC1 1595405337 KMBVNHVMDPAQFC-OAHLLOKOSA-N 442.542 -0.472 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(OC)c(NS(C)(=O)=O)c2)CC1 1659517454 XOLKPIDUDILFJH-UHFFFAOYSA-N 445.523 -0.316 30 10 IBEE C[C@@H]1CCO[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1712835731 LOGDEQVSYVBBMX-KLHDSHLOSA-N 440.526 -0.235 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@H]1CC[C@@]2(CCOC2)O1 1723955281 HGYJDVNOXXZFKV-BORJPKMPSA-N 440.526 -0.045 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CC(S(=O)(=O)N3CCc4ccccc43)C2)C1=O 500948276 JCHGMFCTAMXXPA-UHFFFAOYSA-N 432.458 -0.434 30 10 IBEE C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 522859593 KHCSBYZPGHCLTM-WBVHZDCISA-N 434.518 -0.227 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1300493956 XOLCAOGMPLRJBW-OAHLLOKOSA-N 445.505 -0.779 30 10 IBEE C#CCN(c1nnc([C@H]2OCC[C@H]2COC)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1300506186 OMPBLZRZLPZJIO-ZOBUZTSGSA-N 439.538 -0.283 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CCO[C@H](C(=O)NC)C1 1301496873 JIZKWFLWOVRYJP-AWEZNQCLSA-N 431.453 -0.741 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(CC(=O)NC2CC2)CC1 1359304234 QZGCKPARDUDSIE-UHFFFAOYSA-N 444.540 -0.897 30 10 IBEE CCOc1cccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1 1565534896 WYBPMXVJKVUEOS-QDOVLLSLSA-N 429.437 -0.135 30 10 IBEE CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)c1 1655770470 GASVQXNCXUUNMZ-SUMWQHHRSA-N 426.520 -0.254 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCCS(C)(=O)=O 1705534398 HILDBQUHPHDSDJ-HNNXBMFYSA-N 447.583 -0.105 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(C)(=O)=O 1740591744 QNGOQWLTDOKTQD-CQSZACIVSA-N 433.556 -0.495 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(OC)CCOC1)[C@H]1CCS(=O)(=O)C1 1740615428 DNRIUJXKJNYZLE-HNAYVOBHSA-N 439.538 -0.152 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)n1 2255621910 SJJUKJAXZGWWKQ-NWDGAFQWSA-N 437.306 -0.176 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOCC)CC1 508497955 OSEOJTPRWXNCKT-MRXNPFEDSA-N 428.559 -0.045 30 10 IBEE C#CCn1c(=C(C#N)C(=O)NCC=C)sc(=Cc2c(Br)cnn2C)c1=O 782791683 ALDMUSIREFUPGR-UHFFFAOYSA-N 432.303 -0.156 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)c1 812354120 KHHYURXIQGAFGX-UHFFFAOYSA-N 428.536 -0.448 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN([C@@]3(C(=O)OC)CCOC3)CC2)c1 1641763544 GAJCMNUDFFRHOH-FQEVSTJZSA-N 435.502 -0.312 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCN(C)S(=O)(=O)c2cccs2)CC1 1679227166 SGXPSVBCCFTTHA-UHFFFAOYSA-N 449.580 -0.837 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@H](COC)OC)[C@H]1CCS(=O)(=O)C1 1689977884 GEESJTCNMYIVJF-JKSUJKDBSA-N 439.538 -0.198 30 10 IBEE C=C(Cl)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1690345885 GIPUOACUVOCEMZ-NEPJUHHUSA-N 428.902 -0.920 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](Cn2cccn2)C1 1722728038 SRMAJJLUWYFNPA-HOTGVXAUSA-N 449.537 -0.068 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1749735784 XBFFHJQCJPRUJK-GJZGRUSLSA-N 447.583 -0.147 30 10 IBEE C#CCN(C(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)[C@@H]1CCS(=O)(=O)C1 729332237 WVVPVRXPKUTNHF-MRXNPFEDSA-N 441.531 -0.086 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1286785998 METKJGBGEXYVJK-CHWSQXEVSA-N 430.469 -0.996 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1288525846 QTKGKAHOXNUCFY-QXSJWSMHSA-N 442.542 -0.111 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)CC1 1297515859 BXEMRYVAWJMYIJ-HKUYNNGSSA-N 430.480 -0.776 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCOCCCO)[C@H]1CCS(=O)(=O)C1 1300493503 VSNJZRCRIPHUGK-LSDHHAIUSA-N 425.511 -0.745 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(CS(C)(=O)=O)CC1 1300509937 ZKZVGLMOHZLBMH-CQSZACIVSA-N 427.552 -0.214 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1CCOCCS(C)(=O)=O 1300780519 RWLKRZVJYMVICX-WMLDXEAASA-N 447.583 -0.058 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H]2[C@@H](CC(=O)N2C)C1 1301481585 NDJQOGBALLDGGW-HZSPNIEDSA-N 439.542 -0.753 30 10 IBEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1358966769 WMDBAEJZRMCPEM-MRXNPFEDSA-N 433.538 -0.145 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(C(=O)NCCOC)CC1 1540869397 LGBDZZNGUPSIAW-OAHLLOKOSA-N 433.513 -0.490 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@H]2COCCN2C(=O)OC(C)(C)C)CC1 1643372444 LUUQNEATANTURI-HNNXBMFYSA-N 430.527 -0.376 30 10 IBEE C=CCN1C[C@@H](C(=O)N2C[C@H](CN3CCN(S(=O)(=O)C4CC4)CC3)CC2=O)CC1=O 1854322173 VJPCMTOTQQEHJS-HOTGVXAUSA-N 438.550 -0.494 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCN(C(=O)c3cccs3)CC2)c1=O 498447725 VCWLLBJGIOXAEL-UHFFFAOYSA-N 445.501 -0.410 30 10 IBEE Cn1ccc(C=c2sc(=C(C#N)C(=O)C3CCC3)n(CCNS(C)(=O)=O)c2=O)c1 763460641 OEDFSJRDDNPHEA-UHFFFAOYSA-N 434.543 -0.330 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1301501709 ZUKPDCATEMJGHM-CQSZACIVSA-N 431.497 -0.989 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2C[C@H]2CCCOC2)C1 1712706146 GOEITXUCTNWUDF-OAGGEKHMSA-N 440.526 -0.234 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](CNC(C)=O)C1 1722686316 WWJWTYIZKPGGCF-HUUCEWRRSA-N 428.515 -0.862 30 10 IBEE C#CCN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1748905873 KXFQYMRNAMNOBQ-ZIAGYGMSSA-N 432.572 -0.371 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1750077087 STJVQHIMBBQKJJ-QKPAOTATSA-N 442.542 -0.253 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cccnn2)CC1 1301475447 RNICYFJGLQOXQV-UHFFFAOYSA-N 425.497 -0.067 30 10 IBEE COC(=O)CN(CCN1CCN(C)CC1)C(=O)c1cc(S(=O)(=O)CC#N)ccc1F 1467509162 STSMXMAVFSCORH-UHFFFAOYSA-N 440.497 -0.014 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](OCCOC)C1 1540871458 MDPIYJCREQVODN-CABCVRRESA-N 427.527 -0.276 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H](CC(N)=O)NC(=O)c2ccccc2F)CC1 1615208700 FXJSLFZMVADBAE-QGZVFWFLSA-N 431.468 -0.917 30 10 IBEE C[C@@H]1CCO[C@@H]1Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1712835733 LOGDEQVSYVBBMX-QXSJWSMHSA-N 440.526 -0.235 30 10 IBEE CS(=O)(=O)N1CC[C@H](Cn2c(C(=O)N3CCCC3)nnc2N2CCO[C@H](C#N)C2)C1 1731010124 HRMZGJDCSWWTPI-LSDHHAIUSA-N 437.526 -0.476 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CC(OCC)C1 1760175961 WDAPHGSBZNMTHS-CSLYMUCUSA-N 427.527 -0.390 30 10 IBEE COCCN(CC(=O)N1C[C@H](CN2CCC3(CC2)C[C@@H]3C#N)CC1=O)S(C)(=O)=O 1857202668 WFARFNGVIBDKNZ-JKSUJKDBSA-N 426.539 -0.105 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)CC1 1175515133 SMAVHVSZKLATHB-UHFFFAOYSA-N 443.411 -0.094 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1300707438 ZFIMDIGAMHUKAW-GOSISDBHSA-N 443.552 -0.349 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cccnn2)CC1 1705897919 WYDQGIAHYZJRRR-AWEZNQCLSA-N 449.541 -0.693 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1C[C@@H](C(=O)NCCOC)CC[C@H]1C 1705901593 QACFLJDMWUCUNT-PMPSAXMXSA-N 447.540 -0.101 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)[C@H](C)C1 1705936458 REFQBXPWYMJJBG-ZIAGYGMSSA-N 445.567 -0.552 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCc1n[nH]c(C)n1)[C@H]1CCS(=O)(=O)C1 1722358304 GIXXFUQRLUTOGW-HNNXBMFYSA-N 446.537 -0.190 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2([S@@](C)=O)CC2)CC1 1760258786 CFXLILHAPLXCMT-YVORESIASA-N 425.580 -0.154 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1300490717 CEJPOJFDYBZMMB-LSDHHAIUSA-N 436.538 -0.276 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1358890758 VEJCBILWDLBGSL-ULQDDVLXSA-N 440.570 -0.210 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1507830671 PKJVAYKBCYJZLN-KFWWJZLASA-N 443.526 -0.453 30 10 IBEE Cc1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1511882970 IENKYVVGBPQFTG-QCPHZMBFSA-N 429.481 -0.059 30 10 IBEE C#CCCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1587804258 WGZUBRYKLPESTD-UHFFFAOYSA-N 431.541 -0.190 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](F)COC)[C@@H]1CCS(=O)(=O)C1 1588054740 PQIHPAQUKODETP-QLFBSQMISA-N 448.542 -0.209 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc(C)c(S(=O)(=O)NCC#N)c3)C[C@@H]12 1633114178 XIOJVSAASURLMO-LZWOXQAQSA-N 427.504 -0.319 30 10 IBEE COC(=O)[C@H]1CN(C)C(=O)CN1CC(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 1655004781 FBESOYSKZDWQJP-ZWKOTPCHSA-N 431.468 -0.150 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1722296499 QPKNUWUMHPPKEL-VXGBXAGGSA-N 434.469 -0.550 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(C)COC1)[C@@H]1CCS(=O)(=O)C1 1760181780 BNDJYZKARGCOAZ-UONOGXRCSA-N 445.567 -0.449 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCC(F)F)CC1 1760259747 POGCWAAFWKPHDI-ZDUSSCGKSA-N 430.481 -0.683 30 10 IBEE C=CCS(=O)(=O)CCn1c(Cc2cccnc2)nnc1N1CCO[C@H](C(=O)NC)C1 1760556864 RZPFIZLERQFMBT-INIZCTEOSA-N 434.522 -0.184 30 10 IBEE N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@@]3(CCS(=O)(=O)C3)C2)cc1 1529831939 ZAGPZXLCADBRMK-KRWDZBQOSA-N 427.504 -0.092 30 10 IBEE C=CCNC(=O)Cn1c(N(C)[C@H]2CCS(=O)(=O)C2)nnc1[C@@]1(OCC)CCOC1 1540875735 WPQKDNDFNVORAH-KBXCAEBGSA-N 427.527 -0.144 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(C(N)=O)CCCC2)CC1 1690111456 BZPZXPWIVBEBAE-OAHLLOKOSA-N 437.570 -0.311 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)N3CCOCC3)cc2)CC1 30327824 LVDCMSIAYVRKJR-UHFFFAOYSA-N 436.534 -0.233 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NC)n(-c3ccc(C(N)=O)cc3)c2=O)cn1 735069592 WEAIKTJMDBIYIJ-UHFFFAOYSA-N 436.497 -0.147 30 10 IBEE C=CCS(=O)(=O)CCn1c(COCC)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1286822759 HANLHAKGMPTWCU-AWEZNQCLSA-N 440.526 -0.112 30 10 IBEE C=CCNC(=O)Cn1c(COCC)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1301519154 NBWKXABYTLHFNM-UHFFFAOYSA-N 433.513 -0.612 30 10 IBEE CN1CCN(Cc2ccccc2)[C@@H](CNC(=O)NCCn2cc(C#N)c(O)nc2=O)C1 1565144045 YZPASCNKAMYFDK-SFHVURJKSA-N 425.493 -0.064 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCN(C(C)=O)CC1 1690665434 DDDOHPHWEAVIGH-UHFFFAOYSA-N 436.480 -0.109 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1NC(=O)CC1(C)C 1705583326 VJUGNJFDIFPRHA-JKSUJKDBSA-N 448.549 -0.402 30 10 IBEE C#CCN(c1nnc(CC)n1CCN/C(O)=C1\N=CC=CC1=O)[C@H]1CCS(=O)(=O)C1 1722368411 RCOCJBYVTCGRQP-YWMAMYRUSA-N 432.506 -0.006 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)CC1 409526763 CDYSHMORKJWYAV-OAHLLOKOSA-N 425.492 -0.666 30 10 IBEE COc1cc(C)nc(C=c2sc(=C(C#N)C(=O)[C@H]3CCCOC3)n(CC(N)=O)c2=O)c1 526038115 DNTPJEQJPMCRME-ZDUSSCGKSA-N 442.497 -0.394 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCc1n[nH]c(C)n1)[C@H]1CCS(=O)(=O)C1 1300491294 GMBJOEFPSPUYQA-KBPBESRZSA-N 432.510 -0.475 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cc(C)nn1C 1358979202 GHNKIIVPYZTMOP-KRWDZBQOSA-N 431.522 -0.226 30 10 IBEE CN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1=O 1554360234 UDNHBUVHAZCQEC-FBMGVBCBSA-N 442.480 -0.681 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)C[C@@H]2CC(=O)OC)cc1 1642446185 OFNTVZFZGJUSIT-AWEZNQCLSA-N 428.488 -0.600 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1740622504 YYCNHSSEQITASM-AWEZNQCLSA-N 440.551 -0.161 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)NCC)CC1 508910173 AMIIEPHPCHHLQC-AWEZNQCLSA-N 427.531 -0.352 30 10 IBEE C#CCNC(=O)CN1CCN([C@@H](C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1 728570387 BQHAJILFFNMPIX-HOTGVXAUSA-N 435.550 -0.733 30 10 IBEE C[C@H](CC(=O)NC[C@@]12COCCN1C(=O)COC2)/N=C1/NS(=O)(=O)c2ccccc21 1171788038 ONLZOFRZDYZCFS-YJYMSZOUSA-N 436.490 -0.752 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccc(OC)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1301483248 LWCDNDNJYWLULE-HNNXBMFYSA-N 439.476 -0.597 30 10 IBEE C#CCN(C(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1)[C@@H]1CCS(=O)(=O)C1 1318342700 SUYPTPHSIRZHOJ-MRXNPFEDSA-N 442.563 -0.222 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2C[C@H]2CCC(=O)N2)C1 1505141832 XMIGEMNQKAYDTD-PBFPGSCMSA-N 441.489 -0.668 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](CCSC)NC(=O)c2ccco2)CC1 1643370098 QJSFCZFNZGPEBW-AWEZNQCLSA-N 428.536 -0.257 30 10 IBEE CN(C)S(=O)(=O)c1ccccc1S(=O)(=O)CCN1CCN(C(=O)CC#N)CC1 1654492379 VBYHDIUFRQNLMK-UHFFFAOYSA-N 428.536 -0.232 30 10 IBEE C#CC[C@@H](COC)NC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1683130101 HCOAAXDVOFDIMK-AWEZNQCLSA-N 444.535 -0.612 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1722699243 SSNRUONGUZOKQI-GOEBONIOSA-N 433.538 -0.341 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@H](N2CCN(CC)CC2)C1 1722702405 NNXKQIVRPCBONT-SFHVURJKSA-N 444.584 -0.081 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(O)CCC1)[C@H]1CCS(=O)(=O)C1 1748816956 BMIXYKYBMQIYOB-CABCVRRESA-N 442.563 -0.278 30 10 IBEE Cn1ncc(Br)c1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C)c1=O 447268449 UZOKWXCLSPYWNN-UHFFFAOYSA-N 438.307 -0.695 30 10 IBEE Cn1ccnc1CN1CCC[C@H](NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1=O 580019902 XLINBRSBAKVIBI-INIZCTEOSA-N 430.490 -0.123 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cc(F)ccc2N2CCOCC2)CC1 1228261527 DACGWQUITCSROH-UHFFFAOYSA-N 439.513 -0.043 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@]2(CNC(=O)C2)C1 1300734493 VPNXJVZEIAFEPB-SUMWQHHRSA-N 426.568 -0.029 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1587562816 UCKHYWXEIFZDGD-LSDHHAIUSA-N 425.559 -0.490 30 10 IBEE C#CCN(c1nnc(COCC)n1CCN1CCCS1(=O)=O)[C@H]1CCS(=O)(=O)C1 1722369954 JOHQXDNCACSGKN-HNNXBMFYSA-N 445.567 -0.523 30 10 IBEE CC1=C2C[C@](O)(C(C)(C)O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H](C)[C@@H]2CC1=O 229771602 HVAVGMDRUJHUOH-CDIULLOMSA-N 430.494 -0.991 30 10 IBEE biogenic N#Cc1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(F)c1 478170763 HHIZIELYQKMIRD-UHFFFAOYSA-N 432.499 -0.278 30 10 IBEE CN(C)S(=O)(=O)n1ccnc1CN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 572568944 KORFODTZSUMCGC-UHFFFAOYSA-N 438.535 -0.084 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@H](C[C@@H]3COCC(=O)N3)c3ccccc32)C1=O 582082215 BIUGDVISUNHNER-UONOGXRCSA-N 426.429 -0.001 30 10 IBEE C#CCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCS(=O)(=O)C1 729331001 LQTZGICMNAFRRS-MRXNPFEDSA-N 426.516 -0.030 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1300310893 PQQLZURTYVALBM-HUUCEWRRSA-N 445.567 -0.330 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cn(C(F)(F)CO)nn3)CC2)cc1 1540728810 WBORCDLMQJRPNA-UHFFFAOYSA-N 426.405 -0.162 30 10 IBEE C=CCS(=O)(=O)CCn1c(COCC)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1540909090 XERWUIOPNIANFB-UHFFFAOYSA-N 440.526 -0.064 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CN(Cc3ccncc3)CCO2)CC1 1684464596 IYOJXZTYLQFZNG-GOSISDBHSA-N 436.538 -0.923 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1690146212 IHQSKTQKAOCWLB-HOTGVXAUSA-N 443.508 -0.264 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC(N)=O 1690175301 UKLPESPWYIYNQS-KBPBESRZSA-N 444.583 -0.323 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CC3CC3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1760272041 WTFRBNKCZWWBEW-HXUWFJFHSA-N 435.550 -0.254 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCC(O)CC3)cc2)CC1 1140132687 MJSZLUZTSUSERB-UHFFFAOYSA-N 448.545 -0.661 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1286297997 DWYPULDKIMEBIX-KKUMJFAQSA-N 429.568 -0.080 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCOCCS(C)(=O)=O 1300780518 RWLKRZVJYMVICX-RHSMWYFYSA-N 447.583 -0.058 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1301534459 BFKUHUMQRVXPCH-DNVCBOLYSA-N 439.538 -0.155 30 10 IBEE CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1CCN(CC#N)CC1 1650789160 OPGCQAXXKFOUHK-QGZVFWFLSA-N 442.563 -0.128 30 10 IBEE CCCNC(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1695438036 GZUYKISCMDXJFD-MRXNPFEDSA-N 436.476 -0.510 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1748806162 ZYJGUDTUSKZXAQ-OLZOCXBDSA-N 433.556 -0.714 30 10 IBEE Cn1cc(S(=O)(=O)NCCN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1 441184277 VCIZZKJMJSZZNE-UHFFFAOYSA-N 438.535 -0.423 30 10 IBEE C#CCN=c1nc(N2CCN3C(=O)OCC[C@H]3C2)[nH]c(N2CCN3C(=O)OCC[C@H]3C2)n1 804584262 QXGDQDCEGAFRKS-GJZGRUSLSA-N 442.480 -0.600 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NC[C@@]1(CO)COCC2(CCC2)N1C 1147824396 YSISULZMTGYRPF-MGPUTAFESA-N 436.534 -0.043 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]23)CC1 1248489702 CARHROMLGDAPQW-HOTGVXAUSA-N 441.554 -0.106 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(CN3CCC[C@H]3C(N)=O)c2)CC1 1476048165 COHGQMNXDQRYAE-SFHVURJKSA-N 448.549 -0.247 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCc1cnn(C)n1)[C@@H]1CCS(=O)(=O)C1 1507634216 XHJNIKPIGTWXPI-CVEARBPZSA-N 446.537 -0.383 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OCCC(=O)OC)cc2)CC1 1561868440 CZXWLIPGKWBLMA-UHFFFAOYSA-N 445.519 -0.598 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC2CCOCC2)C1 1620171446 BEWYEKTVHCWJOS-HOTGVXAUSA-N 440.526 -0.234 30 10 IBEE N#CCC(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)CC1 1622395807 KGJKXOYLYDZSNA-UHFFFAOYSA-N 426.520 -0.104 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CC(=O)N(C3CN(C(=O)OC(C)(C)C)C3)C2)C1=O 1648368006 LXOLOHKQKHMTLR-LBPRGKRZSA-N 449.464 -0.700 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)CCOC 1740554438 ZGDPDUPAJLNEBR-JKSUJKDBSA-N 428.559 -0.353 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCNS(C)(=O)=O)C1 1740982151 RYKCFJLDASEGSK-GJZGRUSLSA-N 447.583 -0.099 30 10 IBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 479923942 ADHQZVXYPVBIPG-MRXNPFEDSA-N 449.533 -0.772 30 10 IBEE C[C@H]1CN(S(=O)(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3C#N)CC2)C[C@@H](C)O1 742177148 YMQKQXBJNXDMKR-OKILXGFUSA-N 443.551 -0.318 30 10 IBEE CC(C)(C)OC(=O)N1C[C@@H]2CS(=O)(=O)C[C@]2(C(=O)N2CCN(C(=O)CC#N)CC2)C1 1150000511 MEFKCHYSTIZVTF-AUUYWEPGSA-N 440.522 -0.147 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)COCCO1 1286409531 NREPFUFIDHCNPZ-LPHOPBHVSA-N 437.522 -0.511 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CCNC(=O)CC2)nnc1[C@]1(OCC)CCOC1 1286824277 ADMMXPZQZXCKCJ-SFHVURJKSA-N 427.527 -0.143 30 10 IBEE N#C[C@@]12CN(C(=O)NCCNS(=O)(=O)c3ccc(F)cc3F)C[C@H]1CS(=O)(=O)C2 1312586872 STSWOAXIUHCYKV-ZBEGNZNMSA-N 448.473 -0.177 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)/C(=C\c2cccc(OC)c2)n2nnnc2C)CC1 1471451305 RCDIKQLMKXMNTH-NBVRZTHBSA-N 445.505 -0.400 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@](C)(C(=O)NC)C1 1540862466 BVIKQVSZFIUYDL-SJCJKPOMSA-N 427.531 -0.847 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCS(=O)(=O)NC)CC1 1705632610 WGRFAFOQWTXSLK-UHFFFAOYSA-N 432.510 -0.770 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](n2cncn2)C1 1705897000 DFUNWMXBJOYQOG-ZIAGYGMSSA-N 437.530 -0.377 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705931847 CJFNEYXMMBPSAC-AWEZNQCLSA-N 447.521 -0.969 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2[C@@H]2C[C@H]2CF)CC1 1748989907 RMADDGVIHXCGJX-XHSDSOJGSA-N 426.518 -0.103 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCN(C)C(=O)[C@H]1C 1749657847 HVGOWZFSXAAHLA-CQSZACIVSA-N 436.480 -0.110 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCC(F)F)CC1 1760259744 POGCWAAFWKPHDI-CYBMUJFWSA-N 430.481 -0.683 30 10 IBEE CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)s1 746246320 CIBYQFMMMOTGFU-AWEZNQCLSA-N 425.536 -0.139 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN3C(=O)OCC[C@H]3C2)CC1 764427166 WPGIMIOQFPGGCP-KRWDZBQOSA-N 447.517 -0.082 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)CCOC 1300308278 OHPAOSPSNKVGNA-RLFYNMQTSA-N 429.543 -0.144 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCO1 1300671085 BQLVCSGONIIBLL-CVEARBPZSA-N 427.527 -0.124 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1359287833 YPNFKBPQHNXFAA-CXAGYDPISA-N 426.499 -0.172 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1595543980 CXDVSWGZQDBPRJ-SJORKVTESA-N 431.541 -0.173 30 10 IBEE C=CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1)C1CC1 1690537971 ZBWMXSNLIIWQBU-LRDDRELGSA-N 433.556 -0.407 30 10 IBEE CCOc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(O)c1 254706000 TWEGSIZLJUEXBT-OYUZRVEBSA-N 446.420 -0.306 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](CC)C1 1301500723 OWRMJHWGAZCWFW-CABCVRRESA-N 442.542 -0.472 30 10 IBEE COCCCN(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1 1316031555 QWOZEYGSGOWLJK-HOTGVXAUSA-N 426.543 -0.123 30 10 IBEE C=CCN1CC[C@@H](N(C)C(=O)CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1=O 1448511748 BNMOOJZRCLJVKJ-OAHLLOKOSA-N 429.520 -0.386 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCNS(C)(=O)=O 1740782356 OYJCNYTVXVANKE-ZDUSSCGKSA-N 436.560 -0.828 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1740899241 IYRMDGODVHEAKR-HOTGVXAUSA-N 428.559 -0.046 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1771295393 NTSJWZJPCGIWGR-USJZOSNVSA-N 443.501 -0.006 30 10 IBEE C=CCN1CC[C@@H](N2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)C(=O)C2)C1 1853716294 QGFZDCCNCGRQOJ-OAHLLOKOSA-N 432.502 -0.238 30 10 IBEE CCCC(=O)NCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 914987020 NSRNCQCWXMSUPS-UHFFFAOYSA-N 436.490 -0.149 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(=O)NCC1CC1)[C@H]1CCS(=O)(=O)C1 1300492257 MDDWGUXPYRKXGQ-LSDHHAIUSA-N 434.522 -0.618 30 10 IBEE C=C(C)COCCn1c(C(=O)NC(CC)CC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1300972805 QEDPWQAZMLBYNX-INIZCTEOSA-N 447.540 -0.064 30 10 IBEE CC(=O)NCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1508393028 BNJXSASTAJSBRS-YOEHRIQHSA-N 443.505 -0.421 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1540201130 NZVLWSGVZGCDCJ-HOTGVXAUSA-N 445.542 -0.335 30 10 IBEE C=C(Cl)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NCCOC)CC1 1286627700 MUYZCCFDSBTJMQ-AWEZNQCLSA-N 425.921 -0.134 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)COCCO1 1300310656 YIDRDOZOPVTHBK-HDMKZQKVSA-N 427.527 -0.126 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCCNS(C)(=O)=O)CC1 1359040320 PDXLQRHCNAWPNE-IRXDYDNUSA-N 440.570 -0.303 30 10 IBEE CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1 1466780088 WIAKZNPQTGLSNH-CYBMUJFWSA-N 426.499 -0.056 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1508078517 COGGEUDMRFBBND-MRXNPFEDSA-N 434.460 -0.734 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CC(OCC)C2)CC1 1539429575 AUOXCPSZVVWHST-MDCZIUGASA-N 440.570 -0.427 30 10 IBEE CCO[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCNS(C)(=O)=O)CCOC1 1696095616 RGYDDAQHOJANIQ-PBHICJAKSA-N 428.515 -0.402 30 10 IBEE C=CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 1705889940 NDKONNGWLSWKGG-CQSZACIVSA-N 434.526 -0.032 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)COCCO1 1722414261 YSDNIGKCALQQEM-QAPCUYQASA-N 427.527 -0.124 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C)C1=O 1723777922 BTMHXVNVZCWAOC-QWQRMKEZSA-N 439.542 -0.172 30 10 IBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2CCCNS(C)(=O)=O)CC1 1286484383 JRNBOFZGHVDUMJ-UHFFFAOYSA-N 434.570 -0.166 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCCC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300479607 QGZIUKDLLIHZRI-OAHLLOKOSA-N 438.554 -0.089 30 10 IBEE C#CCN(c1nnc(C2CC2)n1CCOCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1358962019 ITDLYTVDBCICSX-OAHLLOKOSA-N 430.552 -0.157 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNC(=O)c1cc[nH]n1 1358994371 LLJWUZBVXAGDQV-HNNXBMFYSA-N 429.506 -0.204 30 10 IBEE CC(=O)NCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1508393023 BNJXSASTAJSBRS-RHSMWYFYSA-N 443.505 -0.421 30 10 IBEE Cc1ccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)c(=O)n1C 1707499799 FCYAOMOVUOWLGC-JKSUJKDBSA-N 432.506 -0.036 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H]1NC(=O)CC1(C)C)[C@@H]1CCS(=O)(=O)C1 1722369422 YZODFHOGALHZOK-QLFBSQMISA-N 448.549 -0.229 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(Cl)nc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740956895 URUKEQIJQSNUIO-CYBMUJFWSA-N 444.883 -0.557 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CC1(S(C)(=O)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1748818221 XQGKPUMORABFAH-LSDHHAIUSA-N 442.563 -0.014 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cnn(CCOC)c2)CC1 1760261040 GHEIEOLQFVSZBQ-SFHVURJKSA-N 447.565 -0.173 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NCCS(=O)(=O)N=S(C)(C)=O)s1 1155726700 MMUNIXQZYKXBOQ-UHFFFAOYSA-N 443.594 -0.072 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 1292654488 HDAUOMKJOQHHRR-ZWKOTPCHSA-N 440.543 -0.289 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)OC)[C@@H]1CCS(=O)(=O)C1 1300482355 DZWZIICTNIDNCG-MELADBBJSA-N 433.556 -0.450 30 10 IBEE CN1CCC(CNC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)(N2CCOCC2)CC1 1460904432 HMZBTXLGDJVJFP-UHFFFAOYSA-N 435.550 -0.362 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1508078514 COGGEUDMRFBBND-INIZCTEOSA-N 434.460 -0.734 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCc2nn(C)c(=O)cc2C1 1540858516 ZXTBSAVGXFVVEJ-HNNXBMFYSA-N 435.510 -0.547 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)CC2CN(C(=O)OC(C)(C)C)C2)CC1 1561296230 HTLFPEJTQCEIPL-UHFFFAOYSA-N 428.555 -0.060 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(C(=O)COC)CC1 1690674755 DHWLXJNKYBVQBG-UHFFFAOYSA-N 430.513 -0.263 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1705566021 LKHDRGLFWBTTJE-HLIPFELVSA-N 437.566 -0.135 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1705725768 QHDANVPBGWBWSG-CABCVRRESA-N 439.542 -0.257 30 10 IBEE N#Cc1ccc(-c2nnc(N3CCN4C(=O)C(=O)NC[C@@H]4C3)n2CCOCCCO)cc1 1731184349 KTKPNTNOUVCFTA-QGZVFWFLSA-N 439.476 -0.637 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H](CO)CNC(=O)OC(C)(C)C)n1 2247932247 PWGYFQVYIQCWAC-NSHDSACASA-N 425.295 -0.270 30 10 IBEE CCOc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1 254705998 TWEGSIZLJUEXBT-LJGDNWOOSA-N 446.420 -0.306 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1 409526761 CDYSHMORKJWYAV-HNNXBMFYSA-N 425.492 -0.666 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)o2)c(=O)n1CCN1CCOCC1 603798292 WERVRTFKHJUFLF-UHFFFAOYSA-N 446.529 -0.591 30 10 IBEE Cn1cc(/C=C\C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O 809832508 QYYNVBDOEONWQS-YVMONPNESA-N 443.485 -0.498 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1C[C@@H]2CCC(=O)N[C@@H]2C1 1286822860 INWXGDSDBANJCC-LSDHHAIUSA-N 436.538 -0.284 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@]2(CNC(=O)C2)C1 1300734490 VPNXJVZEIAFEPB-CXAGYDPISA-N 426.568 -0.029 30 10 IBEE COCCO[C@H](C)c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCN(C(C)=O)CC1 1302100461 YXSBOQUPLWRNRD-AEFFLSMTSA-N 435.529 -0.105 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ncn(C)n2)CC1 1507736998 WEKUCFYDKXZOFX-CYBMUJFWSA-N 449.541 -0.969 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)NCCC)[C@H]1CCS(=O)(=O)C1 1539200894 RWPPKZRGTWVTRD-HNNXBMFYSA-N 436.538 -0.333 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](n2cncn2)C1 1722698873 OBVFTUPULNJKIS-HUUCEWRRSA-N 434.526 -0.085 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3N3CCOCC3)cc2C1=O 502719454 BOXZAQGRGVPFMJ-IAGOWNOFSA-N 433.486 -0.304 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2ccc(-n3cc(Br)cn3)nn2)CC1 749376482 YLTARSAKNSNFAN-UHFFFAOYSA-N 432.282 -0.068 30 10 IBEE CN1CCn2ncc(C(=O)N[C@H]3CCN(Cc4ccc(C#N)cc4)C3=O)c2S1(=O)=O 1556458029 XIKHNTJRYHUMOV-INIZCTEOSA-N 428.474 -0.080 30 10 IBEE Cc1ccc(C(=O)N2CCN(C(=O)N3CCN(C)CC3)CC2)cc1S(=O)(=O)NCC#N 1627210029 TVPZXQUGYDYGMZ-UHFFFAOYSA-N 448.549 -0.078 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)[C@@H](CC(=O)OCC)C(F)(F)F)CC1 1671154494 MUCJGBUZOSLHJS-NSHDSACASA-N 435.446 -0.715 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C)C(=O)C1 1690663304 RUHGETPFEZXXKT-UHFFFAOYSA-N 432.506 -0.071 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@]1(C)CN(C2CC2)C1=O 1692799481 HKZSEKOODZCQNJ-YEWDVWPNSA-N 437.526 -0.372 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1snnc1C 1740640887 YMBKORGJZYKPFJ-CQSZACIVSA-N 435.535 -0.108 30 10 IBEE C=CCNC(=O)Cn1c(CCc2ccccc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1749677240 SPLGVCJBFLNBMG-QGZVFWFLSA-N 437.504 -0.488 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCC(=O)NC1CC1)[C@H]1CCS(=O)(=O)C1 1760188546 PFUVXUOEABDTKA-JKSUJKDBSA-N 448.549 -0.085 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2([S@](C)=O)CC2)CC1 1760258783 CFXLILHAPLXCMT-QZXCRCNTSA-N 425.580 -0.154 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CCCCCO)C1 1770350608 ORBPQOHFCZKLCA-GJZGRUSLSA-N 428.515 -0.498 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1772566662 RJJMNYNPEKJHAD-CQSZACIVSA-N 439.542 -0.608 30 10 IBEE C=C1CCC[C@]2(C)C[C@@H]3OC(=O)[C@H](CN(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H]3C[C@H]12 504768826 OLTZZXRGVSYTGW-UXEBLJQZSA-N 427.538 -0.332 30 10 IBEE biogenic C#CCn1ccc(CN(CCOC)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2=O)n1 788329997 COSIAIQOOGESKG-SFHVURJKSA-N 445.501 -0.056 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)nn(C)c2C)c(=O)n1C[C@@H]1CCCO1 917356827 SYTBCBSDODLKIM-HNNXBMFYSA-N 445.545 -0.295 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCNS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1286391518 JBIBYOQFXCPUMC-OAHLLOKOSA-N 429.568 -0.203 30 10 IBEE CCS(=O)(=O)NCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1 1314551957 HEEVAOYGRXZSPA-CZUORRHYSA-N 448.546 -0.048 30 10 IBEE N#Cc1cnc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)c(Cl)c1 1618484282 FJYDFGKOBDAUCL-ZDUSSCGKSA-N 425.898 -0.332 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOC1=O 1722413710 QCEQDZIMWIGDSV-OAHLLOKOSA-N 440.526 -0.087 30 10 IBEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CN(S(C)(=O)=O)C3)CC2)CC1 1889805651 NWOUMJSKEQOARY-UHFFFAOYSA-N 440.610 -0.085 30 10 IBEE CC1(C)OB(c2cscc2S(=O)(=O)NCCCNS(N)(=O)=O)OC1(C)C 2282870294 PTYQXLMLAMCXJL-UHFFFAOYSA-N 425.363 -0.491 30 10 IBEE Cn1c(=O)c2c(ncn2CC(=O)NCC#Cc2ccc(N3CCNC3=O)cc2)n(C)c1=O 96351135 DMCOOWTVQFADSP-UHFFFAOYSA-N 435.444 -0.869 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCC(NS(C)(=O)=O)CC1 1301500186 JUKSNIRYMBWLLO-CQSZACIVSA-N 426.543 -0.008 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(N)=O)CCOCC1 1507981280 JNCFIKMCYSIPJI-CQSZACIVSA-N 442.542 -0.485 30 10 IBEE C=CCNC(=O)Cn1c(N(C)CC(=O)N2CCOCC2)nnc1[C@@]1(OCC)CCOC1 1508093767 JTPXYZVRQOWBJP-HXUWFJFHSA-N 436.513 -0.473 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@H](C#N)C2)n1CCS(=O)(=O)N(C)C 1555752543 ASKXVYUSDWBKPE-ZNMIVQPWSA-N 428.515 -0.378 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2CCN(C3CCN(CC)CC3)CC2)CC1 1636480539 ROCDQENRRQCAAJ-UHFFFAOYSA-N 425.599 -0.206 30 10 IBEE C#CCN(c1nnc([C@H](C)CC)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1689979815 HYDBHHJCJHYVQX-RKVPGOIHSA-N 444.579 -0.032 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](n2cncn2)C1 1705896998 DFUNWMXBJOYQOG-KGLIPLIRSA-N 437.530 -0.377 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](C)(C(=O)NC)C1 1722332096 CTPSVIWJWZJLMC-HNAYVOBHSA-N 438.554 -0.013 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1cnn(C)c1C)[C@@H]1CCS(=O)(=O)C1 1722366177 GGERJZIAKFQNRD-HZPDHXFCSA-N 431.522 -0.054 30 10 IBEE C#CCSCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@@]1(OCC)CCOC1 1722464710 PTIOKKJXSFUKLT-FOIQADDNSA-N 448.549 -0.556 30 10 IBEE C=CCNC(=O)Cn1c(CC(C)C)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1740961754 YPTPVLLSDGDMLV-UHFFFAOYSA-N 447.540 -0.714 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCN(C)C2)CC1 1749001428 QTEGCUZIADNDMX-QFIPXVFZSA-N 443.552 -0.454 30 10 IBEE C=C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCN(C)C2)CC1 1760390001 ZCBUHOWQNOVRJM-APWZRJJASA-N 440.570 -0.166 30 10 IBEE CC1(C)OB(c2ccsc2S(=O)(=O)NCCS(=O)(=O)CCO)OC1(C)C 2361006546 WCMDQDUPVXMHRC-UHFFFAOYSA-N 425.359 -0.267 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)C1=O 501449506 TXTKPINMVRJGNZ-IRXDYDNUSA-N 439.472 -0.322 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)cc2)CC1 1286473178 YFGOWDDOKAJNEC-OAHLLOKOSA-N 445.549 -0.209 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(N)=O)CCCC1 1358978474 NVJSXWPNNMGIEA-MRXNPFEDSA-N 448.549 -0.271 30 10 IBEE Cn1cc(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@](F)(C#N)C2)cn1 1618412073 GKSMZODSDFHYQN-YOEHRIQHSA-N 438.489 -0.165 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)NC(C)(C)C 1690670655 GQVVHCLQVDYOFF-ZDUSSCGKSA-N 426.543 -0.167 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc([C@H]3CCC(=O)N3)n2C[C@]2(O)CCOC2)n1 1740689444 WTPMWUNUYLSXRZ-DYESRHJHSA-N 443.508 -0.137 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CCS(C)(=O)=O)CC1 1749015886 QUBKWQOSDDICEO-UHFFFAOYSA-N 436.538 -0.589 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CCCNC(C)=O)CC1 1359046933 LFAKGPFWCVNCNI-UHFFFAOYSA-N 429.525 -0.108 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCNC(=O)c1cc[nH]n1)[C@@H]1CCS(=O)(=O)C1 1507632656 OSMDJAMKMGCEOR-HUUCEWRRSA-N 447.521 -0.438 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN([C@@H](C)C(=O)NC2CC2)CC1 1508084459 BSVYNUFTKUZRPQ-HOCLYGCPSA-N 444.540 -0.680 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1587861772 PMXUUQWYKBPLSD-HUUCEWRRSA-N 445.567 -0.352 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCCN(C(C)=O)CC1 1595475177 BIIZUDUSHNCJEY-CYBMUJFWSA-N 427.531 -0.751 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@]34COCCN3C(=O)OC4)CC2)cc1 1637846700 JLZAPESXSVZHFM-IBGZPJMESA-N 449.489 -0.205 30 10 IBEE C#CCNS(=O)(=O)N1CCN(CCC(=O)Nc2ccc(N3CCOCC3)cc2)CC1 1645163023 IMJKJKSJFILYQB-UHFFFAOYSA-N 435.550 -0.063 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(S(C)(=O)=O)CC1 1690103668 GEXMFKJTTUFHLZ-CQSZACIVSA-N 430.552 -0.157 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](C(=O)NC)C1 1690660306 DRJZEUKCIDWPHC-OLZOCXBDSA-N 427.531 -0.847 30 10 IBEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1705560333 FYJZHGNUNJXQOH-KXBFYZLASA-N 439.538 -0.355 30 10 IBEE C=C(C)COCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@@H]2C1 1760351211 DKQJQTAYZIARBS-UONOGXRCSA-N 427.531 -0.305 30 10 IBEE CC(C)(C)OC(=O)N1CC(C)(OCC(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1 783095697 DGZVNUOANWTMSA-CYBMUJFWSA-N 429.495 -0.022 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(N)=O)CCCC1 1358978473 NVJSXWPNNMGIEA-INIZCTEOSA-N 448.549 -0.271 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)NC(C)C 1358978823 VWRRJHZRYMABHP-HNNXBMFYSA-N 427.552 -0.419 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CCCCCCO)C1 1505136710 CXHUJSKYMORESZ-JKSUJKDBSA-N 442.542 -0.108 30 10 IBEE C#CCN(c1nnc(CC)n1C[C@@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCS(=O)(=O)C1 1539218797 DIFDYHWMZDEKNU-CABCVRRESA-N 429.568 -0.251 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](CC)OC)CC1 1539452391 RHTYOVQNWCCVES-IAGOWNOFSA-N 440.570 -0.209 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCO[C@H](CNC(C)=O)C1 1540897837 UAHUYUNONVFIBC-OAHLLOKOSA-N 442.542 -0.642 30 10 IBEE O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)C2CC2)CC1 1584787518 HINIXTGZJBHPED-UHFFFAOYSA-N 426.520 -0.248 30 10 IBEE C#CC1(O)CN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c2ccccc2)C1 1646381908 LGZNOAIQSVYZKF-ONOODXEBSA-N 426.516 -0.414 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1760697385 YWCZUPBHKNZGIK-RRFJBIMHSA-N 428.515 -0.378 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)CNC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1 755241940 BLPFWIQKCCOWFY-INIZCTEOSA-N 435.525 -0.604 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1CCN1CCOCC1 838532346 BLPOPUDQNLNXDA-UHFFFAOYSA-N 430.534 -0.997 30 10 IBEE C#CCN(CC#C)c1nnc(-c2noc3c2COCC3)n1C[C@]1(O)CCS(=O)(=O)C1 1286406944 AGPVCWHHTUQOAL-LJQANCHMSA-N 431.474 -0.372 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](C)[C@@H](O)C1 1301589818 XUHSPPAZOGRRFC-ILXRZTDVSA-N 432.568 -0.012 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@]2(O)CCN(C)C2)CC1 1539477708 WHDZUEJZPZSYEM-OAQYLSRUSA-N 426.525 -0.289 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)[C@@H]1C 1540897588 NFWHVGQKCAPLSB-OLZOCXBDSA-N 448.571 -0.844 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)COC)CC1 1690156393 WVFMVTBQGTXQEY-AWEZNQCLSA-N 444.583 -0.450 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C)C1=O 1722395871 CIEAGEYWNLKFOM-UZLBHIALSA-N 448.549 -0.448 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CC2(C(N)=O)CCOCC2)CC1 1722432838 GOXPTCLZRMOECL-JOCHJYFZSA-N 446.552 -0.033 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1722870243 UAAVRTSEASISGW-BFHYXJOUSA-N 425.515 -0.515 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCOCC1 1740899242 IYRMDGODVHEAKR-HZPDHXFCSA-N 428.559 -0.046 30 10 IBEE C=CCN(C[C@H]1CC(=O)N(C(=O)C2CN(S(=O)(=O)C3CC3)C2)C1)[C@H]1CCN(C)C1=O 1857276435 AVMOGUQCKIWSTF-PBHICJAKSA-N 438.550 -0.496 30 10 IBEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865726434 XESHFVFLLMSDMN-OAHLLOKOSA-N 440.456 -0.454 30 10 IBEE CC(C)C(=O)C(C#N)=c1sc(=Cc2c(Br)cnn2C)c(=O)n1CC(N)=O 570125859 FWLWSTMFYDUFGB-UHFFFAOYSA-N 438.307 -0.381 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@]2(CCOC2)C1 1301501545 ZAVZXILEVGNZPV-RDTXWAMCSA-N 425.511 -0.522 30 10 IBEE C#CCN(C(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1)[C@@H]1CCS(=O)(=O)C1 1319796499 RJRWNSWVWNCCLK-OAHLLOKOSA-N 443.551 -0.595 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1NC(=O)CC1(C)C 1359018790 CIXQGPJASFEMJH-ZIAGYGMSSA-N 426.543 -0.111 30 10 IBEE O=C(CN1CCN(C(=O)C(=O)/C=C\c2ccc(F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1 1444642309 QZBFLEHWYQZVTJ-GPCFVJJQSA-N 437.493 -0.145 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)CCCS(=O)(=O)C(F)(F)F)CC1 1463164121 CZLWBDKQMWOCNG-UHFFFAOYSA-N 433.474 -0.602 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(N(C)C(C)=O)CC1 1690660634 LOTXJTCKFDNWNZ-ZDUSSCGKSA-N 441.558 -0.362 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOC(C)C)CC1 1722437816 QPNZZFKTTQDBQU-KRWDZBQOSA-N 440.570 -0.209 30 10 IBEE C[C@@H](C(=O)NC1CC1)N1CCN(CC#CCN2CCN([C@@H](C)C(=O)NC3CC3)CC2)CC1 583767965 CIXDRTXSJPIVOD-PMACEKPBSA-N 444.624 -0.441 30 10 IBEE N#Cc1ccc(N2C[C@@H](C(=O)N3CCN(CC(=O)N4CCOCC4)CC3)CC2=O)cc1 1115913216 GWJJTGZWDOEXFV-SFHVURJKSA-N 425.489 -0.086 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCCN(S(C)(=O)=O)CC1 1301501438 XDBNEKXGCWNDFI-HNNXBMFYSA-N 426.543 -0.054 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2OCC)CC1 1561868725 IBAAXEZCKXGBII-UHFFFAOYSA-N 445.519 -0.354 30 10 IBEE Cn1ncnc1C1(O)CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1 1589646657 PAEALZPKRDDUMM-UHFFFAOYSA-N 430.490 -0.183 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C 1705599437 ZGKNDPBKCKHSHF-OAHLLOKOSA-N 427.552 -0.466 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)OC[C@H]2C1 1705894618 FIDFPQVFCNKUIK-CYBMUJFWSA-N 426.437 -0.132 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)CN1CCOCC1 1740608960 FRQVGUPSLZNEPU-IAGOWNOFSA-N 440.570 -0.351 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N(C)C)CCOCC1 1740610438 ALPSITZUIMQWQY-INIZCTEOSA-N 440.570 -0.209 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)N(C)C)n1 1740689230 SILWYNGTUDAMGV-INIZCTEOSA-N 428.497 -0.200 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCOCCS(C)(=O)=O)CC1 1748994709 OBGXCBWROOKGSE-UHFFFAOYSA-N 438.554 -0.783 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 1760554774 MGLHCFITAVWTOI-UONOGXRCSA-N 429.524 -0.490 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2CC)c(=O)n1CCN1CCOCC1 512739693 VLXTYHBNEHJOLX-UHFFFAOYSA-N 444.561 -0.512 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2ccccc2S(=O)(=O)N2CCOCC2)CC1 642181301 DTKLWFPWPNLIDH-UHFFFAOYSA-N 436.534 -0.233 30 10 IBEE N#CC(C(=O)NC1CCCC1)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(N)=O 729672558 UQLVVENFIHWBBW-UHFFFAOYSA-N 436.497 -0.395 30 10 IBEE CS(=O)(=O)C1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)CC1 1302426738 DTIQJDVQMYCTJB-QWHCGFSZSA-N 429.524 -0.514 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCC2)CC1 1359035888 HMEATJOHCHRDIW-INIZCTEOSA-N 438.554 -0.719 30 10 IBEE C#CCNC(=O)C1CCN(C(=O)[C@@H](CO)NS(=O)(=O)c2ccc(Cl)cc2)CC1 1633885412 XFZXKYFCWFYAQX-MRXNPFEDSA-N 427.910 -0.033 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)NCc2ccc(N3CCCC3=O)cc2)c(=O)n1CCO 1653036856 GMNABMPLSOINCR-UHFFFAOYSA-N 425.445 -0.374 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCCNS(C)(=O)=O)CC1 1705634686 GDTRKHYBBIKDKI-LJQANCHMSA-N 440.570 -0.375 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCO[C@H]2CCOC2)CC1 1722431369 OPVJBQXDGCJPNV-IRXDYDNUSA-N 440.570 -0.161 30 10 IBEE Cn1c(=O)c2c(ncn2CC(=O)NCC#Cc2ccc(N3CCOC3=O)cc2)n(C)c1=O 96349955 BZFAWURXSRUKPW-UHFFFAOYSA-N 436.428 -0.442 30 10 IBEE N#C[C@@H]1CN(S(=O)(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)CCO1 409532046 CANQXCASXBEBTA-GFCCVEGCSA-N 436.537 -0.672 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](CC)C1 1301500726 OWRMJHWGAZCWFW-HUUCEWRRSA-N 442.542 -0.472 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1C[C@H](C)[C@H](N2CCOCC2)C1 1359303170 GKQKEDVXKTVTQP-DLBZAZTESA-N 431.541 -0.140 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1539212632 WRAASEYMQCICHA-AWEZNQCLSA-N 440.551 -0.541 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCO[C@@]2(CCS(=O)(=O)C2)C1 1557189833 OVHBFHOTZHQRJV-SFHVURJKSA-N 441.531 -0.079 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1588228732 LBBQFJYTBBNWOH-CRAIPNDOSA-N 440.547 -0.807 30 10 IBEE CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1687011763 DHXBLBYZGQXBCB-HOTGVXAUSA-N 442.519 -0.614 30 10 IBEE C#CCN(c1nnc(CC(C)C)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1689992912 QVNKDCYMUAXSMR-YJBOKZPZSA-N 444.579 -0.347 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN/C(O)=C1/N=CC=CC1=O 1722383612 PPFUNCDOBJSXAU-DXQAYGFFSA-N 442.501 -0.221 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(OC)CCOC2)CC1 1740690020 FZDZLSRHHVDQJX-MAUKXSAKSA-N 426.543 -0.551 30 10 IBEE CCNc1nc(C#C[C@@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13475057 JBCZHYLZMXKPBJ-QHFMHODHSA-N 425.445 -0.045 30 10 IBEE Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C[C@H]2CCCO2)c1=O 505700122 MRRLRYKHAZMTJY-OAHLLOKOSA-N 443.529 -0.507 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 572684843 VNBHUDLEBDYUIS-UONOGXRCSA-N 448.571 -0.685 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1300806392 UFBSZQNUFYSRJL-ZRGWGRIASA-N 436.538 -0.118 30 10 IBEE N#Cc1cn(CCNC(=O)[C@@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)c(=O)nc1O 1301210843 FOKWMJGWOKGWNY-GJZGRUSLSA-N 431.449 -0.081 30 10 IBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1NC(=O)CC1(C)C 1359018789 CIXQGPJASFEMJH-UONOGXRCSA-N 426.543 -0.111 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(Br)cn3ncnc23)CC1 1455115328 OEVPURLMVGSICS-UHFFFAOYSA-N 427.284 -0.283 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@]2(C)CN(C)C2=O)CC1 1539466944 JWAFQSPHEZCYMR-OAQYLSRUSA-N 429.525 -0.140 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(C)(C)C(=O)NC)CC1 1690144172 ODICPOYEFGHJLK-OAHLLOKOSA-N 429.525 -0.033 30 10 IBEE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@@H]2CCOC2)n1CCN/C(O)=C1/N=CC=CC1=O 1708150495 HITVSVPHBPIOID-ORQRPPJRSA-N 429.481 -0.025 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccccc2F)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760520509 QBSTZOQDQILZGM-ZDUSSCGKSA-N 427.440 -0.467 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CCS(=O)(=O)C1 1359024338 KXHRDLILQPHEHU-CABCVRRESA-N 430.552 -0.299 30 10 IBEE CCOCc1nnc(N2CCN3C(=O)NC[C@H]3C2)n1CCN/C(O)=C1/N=CC=CC1=O 1710743628 MPMOBTGXWUFWEX-WPCFGXOUSA-N 430.469 -0.445 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc3c(c2)OCO3)nnc1N1CCO[C@H](C(=O)NC)C1 1722694746 GOEMENQJNVMMPD-INIZCTEOSA-N 428.449 -0.073 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1760521987 JORXZKMLTJKQHN-OAHLLOKOSA-N 440.508 -0.095 30 10 IBEE C#CCN(C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@@H]1CCS(=O)(=O)C1 729330953 JEPSJAGNOIELIP-MRXNPFEDSA-N 426.516 -0.030 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1286376797 NYJXNDDXEVVKCG-MRXNPFEDSA-N 426.543 -0.597 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3ccc[nH]3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1507736533 MGZCDCVKECZREZ-HXUWFJFHSA-N 446.533 -0.211 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1588054189 LHMPRABQWHLPPZ-HUUCEWRRSA-N 445.567 -0.652 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1722686315 WWJWTYIZKPGGCF-GJZGRUSLSA-N 428.515 -0.862 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1286819007 WNWTTWGVKOLXOF-INIZCTEOSA-N 437.526 -0.379 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCN(C(C)C)C[C@@H]2c2cnn(C)c2)CC1 1455114921 IOYXQLIMJVJHPB-RBUKOAKNSA-N 436.582 -0.154 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CC(=O)NCC(F)F)[C@H]1CCS(=O)(=O)C1 1507631623 RDLSKDJXLYOATB-LBPRGKRZSA-N 439.448 -0.257 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCOCC1 1539370267 SYMBETFXIBUZBK-SJORKVTESA-N 440.570 -0.209 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1540901674 LXKQTEOUBPNUJR-CQSZACIVSA-N 428.540 -0.097 30 10 IBEE COC(=O)[C@]1(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)CCOC1 1557561414 YVHMUCHWHONTTB-IBGZPJMESA-N 436.490 -0.687 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(I)nn2C)CC1 1558075312 SZCYQFGYSBBXCS-UHFFFAOYSA-N 437.263 -0.750 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)CC1 1562079903 UAEGDGPPHBKBEX-UHFFFAOYSA-N 448.549 -0.309 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCOCC2)CC1 1690112542 ZYGYYZGJAUYGLT-QGZVFWFLSA-N 439.586 -0.634 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)NCC1CC1)[C@@H]1CCS(=O)(=O)C1 1705559298 WTXQJBPZZKRVAJ-MRXNPFEDSA-N 448.549 -0.333 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@@]2(CCS(=O)(=O)C2)C1 1705894241 QVVLRWVRDKSXHP-LJQANCHMSA-N 436.538 -0.169 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(NS(C)(=O)=O)CC1 1749669350 GYEPEYJFXKMVQW-ZDUSSCGKSA-N 425.515 -0.951 30 10 IBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(OC)c(O)c(OC)c1 1865722270 NVPXXBOOHFILBX-CYBMUJFWSA-N 444.444 -0.196 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CCN2CCOCC2)c1=O 512738492 NHNOWXNQRJELPF-UHFFFAOYSA-N 442.545 -0.760 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](Cn2cccn2)C1 1286779902 ZCPJQRCFATYFGJ-INIZCTEOSA-N 428.497 -0.082 30 10 IBEE C#CCN(CC#C)c1nnc(C(=O)NC(C)C)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1300506617 WOVIKRZZYREPPS-UHFFFAOYSA-N 435.488 -0.248 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](Cc2cccc(F)c2)n2nnnc2C)CC1 1471451128 NPJOZZCAYMGEJU-KRWDZBQOSA-N 435.485 -0.484 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1741802225 GQZPXQULLGWZQD-STQMWFEESA-N 434.544 -0.606 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1760522029 KGWDSNJPPNVDCE-HZPDHXFCSA-N 449.537 -0.416 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCCNS(=O)(=O)c2ccc(C)s2)CC1 435763490 WCHXWRQZLCRTIQ-UHFFFAOYSA-N 429.568 -0.036 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cnccn2)CC1 508959814 HEMAJSWJKOJCJP-OAHLLOKOSA-N 434.526 -0.086 30 10 IBEE C=CCCOCCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286713766 FRUAGMRSJSDADG-HNNXBMFYSA-N 431.497 -0.860 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cn2c(S)nnc2-c2cccs2)CC1 1302921250 ACENENPVWYTKIZ-UHFFFAOYSA-N 426.549 -0.093 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCO[C@@H]2C)CC1 1539430694 LHMFNCFCBCBPER-HDMKZQKVSA-N 426.543 -0.817 30 10 IBEE CC(C)(C)OC(=O)C1(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)CCS(=O)(=O)CC1 1585139200 SKZGEKKJOWGIDK-GUYCJALGSA-N 446.547 -0.080 30 10 IBEE C#CCCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1587765806 KMFZLIQJWQKPOT-LSDHHAIUSA-N 434.522 -0.869 30 10 IBEE C#CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)OC(C)(C)C)[C@H]1CCS(=O)(=O)C1 1625364587 YLFRECOESBSDSK-KBPBESRZSA-N 436.552 -0.037 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(Cc2noc(C)n2)CC1 1705901735 VHSHLTHXVBBBLF-HNNXBMFYSA-N 443.512 -0.065 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](n2cncn2)C1 1722698872 OBVFTUPULNJKIS-GJZGRUSLSA-N 434.526 -0.085 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(OC)CCOC1 1748857533 CCHMGIPNKFRQQO-VQIMIIECSA-N 437.522 -0.511 30 10 IBEE C=CCNC(=O)Cn1c(CCc2ccccc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1749677239 SPLGVCJBFLNBMG-KRWDZBQOSA-N 437.504 -0.488 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2-c2ccccc2)c(=O)n1CC(N)=O 570896519 SYSHTUFILOVFHZ-UHFFFAOYSA-N 436.497 -0.390 30 10 IBEE CS(=O)(=O)NC[C@H]1CCCN(CC#CCN2CCC[C@H](CNS(C)(=O)=O)C2)C1 671241773 XXVYQVDXJIZIOU-QZTJIDSGSA-N 434.628 -0.488 30 10 IBEE N#CC(C(=O)[C@H]1CCCOC1)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(N)=O 794622364 AGYBOBWPGXEPNL-ZDUSSCGKSA-N 437.481 -0.458 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CC2(CS(C)(=O)=O)CC2)CC1 1300707442 ZIECNCWKVAIHKS-UHFFFAOYSA-N 434.566 -0.020 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1358994476 OFCATSPXRHESBQ-KRWDZBQOSA-N 448.549 -0.400 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C(N)=O)nc2)CC1 1359035695 BPBGYUOAAXZOMB-INIZCTEOSA-N 443.533 -0.522 30 10 IBEE C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1359272247 NTTWZPNVRAEMFF-VQIMIIECSA-N 440.570 -0.144 30 10 IBEE N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)CCN1CCN(C(=O)[C@H]2CCCO2)CC1 1587068027 HCKPPBZZIQDFGV-MRXNPFEDSA-N 431.497 -0.230 30 10 IBEE C#C[C@@H]1COCCN1C(=O)NCCOc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1 1685892639 GECJAIRQQMOQRY-CQSZACIVSA-N 445.519 -0.165 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCO[C@H](CNC(C)=O)C1 1722727314 KCDUFCLTQWDSGN-OAHLLOKOSA-N 435.510 -0.323 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2CCOCCCO)C1 1316358508 ZPYVGYCDLGFXGX-RHSMWYFYSA-N 446.505 -0.548 30 10 IBEE N#Cc1ccc(N2CCC[C@H](NC(=O)NC[C@@]34COCCN3C(=O)COC4)C2=O)cc1 1564547888 XXBVBBGDEILGBH-UWJYYQICSA-N 427.461 -0.019 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCO[C@@H]2CNC(=O)OC(C)(C)C)CC1 1644285428 OLPSITZIQPYWAB-HUUCEWRRSA-N 430.527 -0.472 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCN(C(C)=O)CC1 1689965699 BIKZRXADFVYAME-QGZVFWFLSA-N 438.554 -0.061 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1748790197 FYIABILTGSYATN-OAHLLOKOSA-N 433.494 -0.777 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@]2(CCO[C@@H]2C)C1 1749670771 WDKFGSPDRDOARF-CLCXKQKWSA-N 439.538 -0.133 30 10 IBEE COCCO[C@H](C)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1771189906 ZQGWIIMEBZOUML-XOKHGSTOSA-N 431.490 -0.006 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(C3CC3)C(=O)C2)CC1 501873053 MQBNAEWWEFOHGF-UHFFFAOYSA-N 431.518 -0.302 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 572684844 VNBHUDLEBDYUIS-ZIAGYGMSSA-N 448.571 -0.685 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@H](C#N)C3)n2CC2CCOCC2)C1 1620171447 BEWYEKTVHCWJOS-HZPDHXFCSA-N 440.526 -0.234 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCC(=O)N2CCOCC2)CC1 1705631652 LREZLMPQJJHQNT-UHFFFAOYSA-N 429.525 -0.482 30 10 IBEE CS(=O)(=O)N1CC[C@H](Cn2c(C(=O)N3CCCC3)nnc2N2CCO[C@@H](C#N)C2)C1 1731010122 HRMZGJDCSWWTPI-GJZGRUSLSA-N 437.526 -0.476 30 10 IBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2CCS(=O)(=O)N(C)C)CC1 1748995037 XCGQLUIIGAZYTI-UHFFFAOYSA-N 434.570 -0.214 30 10 IBEE CN1CCN(CC#CCOC2CCN(C(=O)C3CN(S(=O)(=O)C4CC4)C3)CC2)CC1 1889801124 PVOAMHQUEDFMOS-UHFFFAOYSA-N 438.594 -0.331 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC(C2OCCO2)CC1 2282839153 ZQJFAVJMUPSHNH-UHFFFAOYSA-N 428.320 -0.112 30 10 IBEE C#CC[C@H](NS(=O)(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C(=O)OC 1191202732 VOOHDQLDLJCEAK-HNNXBMFYSA-N 430.504 -0.141 30 10 IBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1NC(=O)CC1(C)C 1359018787 CIXQGPJASFEMJH-KBPBESRZSA-N 426.543 -0.111 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CCC2)CC1 1359035889 HMEATJOHCHRDIW-MRXNPFEDSA-N 438.554 -0.719 30 10 IBEE COC(=O)[C@@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 1441014479 VNMCBRZTRJQEOV-QGZVFWFLSA-N 448.501 -0.197 30 10 IBEE C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)NCCOC)CC1 1507831853 GWCJXWYACZHVEO-MRXNPFEDSA-N 440.570 -0.359 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCS(=O)(=O)C1 1539239961 UILCEZYZRXWVFP-CABCVRRESA-N 427.552 -0.214 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@](F)(C#N)C1 1540897625 OCYMOLQDFJIHPO-IUODEOHRSA-N 434.519 -0.069 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)NCC=C)s2)CC1 1636479915 IKOOKKFJQSFEPR-UHFFFAOYSA-N 446.576 -0.633 30 10 IBEE C#CCN(c1nnc(Cc2ccccn2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1705570670 SGRRDTBMBDOHBV-MRXNPFEDSA-N 437.547 -0.065 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1705934132 BYWMAQNXGIZBTR-QWHCGFSZSA-N 431.540 -0.547 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](COC)OC 1722383468 IBOHBGATWSHIOO-HZPDHXFCSA-N 425.511 -0.655 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1 1740982246 SUUWNOJASRIXOY-UONOGXRCSA-N 433.556 -0.489 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NC 1748929253 HKKCWZSLYAGONM-AWEZNQCLSA-N 426.543 -0.157 30 10 IBEE N#Cc1cccnc1N1CCN(C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 789890265 XCQIRUIZRSMISO-OAHLLOKOSA-N 430.490 -0.233 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1 1196393906 ZBGIJGRITIIHAG-UHFFFAOYSA-N 429.524 -0.446 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCOC)CC1 1286481075 RUQIZSGMZNJDNS-MRXNPFEDSA-N 426.543 -0.597 30 10 IBEE C=CCO[C@H]1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1301534460 BFKUHUMQRVXPCH-HNAYVOBHSA-N 439.538 -0.155 30 10 IBEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC([C@@H]2NC(=O)N(C)C2=O)CC1 1540853900 VGTPUYAFPCNEHL-AAEUAGOBSA-N 425.515 -0.159 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1587639072 KDNWMJMOKYHGEZ-BBRMVZONSA-N 447.521 -0.389 30 10 IBEE N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)NCCN3CCS(=O)(=O)CC3)C2=O)cc1 1626873294 PBFIDWVIZTWREK-INIZCTEOSA-N 433.490 -0.390 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)C[C@@H]1CCN(C(C)=O)C1 1705896864 AOBRHSSGCNZOGE-ZFWWWQNUSA-N 441.558 -0.505 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](C(=O)OC)C1 1705902731 JFARHYOXQZSDSN-ZIAGYGMSSA-N 425.511 -0.128 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1722473495 FNLUWLUTQXQGDY-IPELMVKDSA-N 439.538 -0.246 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNC(=O)c2ccco2)CC1 1740690775 NOBNDWDCGNCYFZ-OAHLLOKOSA-N 449.537 -0.334 30 10 IBEE CC(C)(O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1750534517 ANCKUAJCMMWTAK-OAHLLOKOSA-N 439.476 -0.353 30 10 IBEE C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(CC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 522859591 KHCSBYZPGHCLTM-NVXWUHKLSA-N 434.518 -0.227 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCC(NS(C)(=O)=O)CC1 1286820308 JBMFIFGPDTYQKO-CQSZACIVSA-N 447.583 -0.099 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1300306977 AZSAIZDTSGAFJB-KBPBESRZSA-N 445.567 -0.354 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2F)CC1 1476188616 POXCSCKVLYELFN-UHFFFAOYSA-N 447.514 -0.307 30 10 IBEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C1CC1)[C@@H]1CCS(=O)(=O)C1 1588054679 PLBXNSZGXWPCMX-CABCVRRESA-N 443.551 -0.427 30 10 IBEE C#CCN1CCN(c2nnc(Cc3ccncc3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1588848922 QYLXYWXNAWMLIU-HXUWFJFHSA-N 430.534 -0.431 30 10 IBEE C=CCNC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N1CCNC(=O)C1 1595529773 HEZQCINBVHORIM-UHFFFAOYSA-N 432.510 -0.523 30 10 IBEE C#CCN1CCN(C(=O)CN2CCN(CCNS(=O)(=O)c3ccccc3)CC2)CC1 1620450691 AVGZARSCMMCZEH-UHFFFAOYSA-N 433.578 -0.640 30 10 IBEE C#CCNS(=O)(=O)N1CCN(Cc2ccc(OCC(=O)OC)c([N+](=O)[O-])c2)CC1 1653017066 PQMIFCCRGUDMLP-UHFFFAOYSA-N 426.451 -0.268 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)NC)CC1 1690714878 XMFDLUCICRWBKP-UHFFFAOYSA-N 439.542 -0.424 30 10 IBEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1722537821 RGTJZJFWYNIJMY-HNNXBMFYSA-N 447.583 -0.228 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1722699245 SSNRUONGUZOKQI-ZBFHGGJFSA-N 433.538 -0.341 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN1S(C)(=O)=O 1748826085 LWVRDISVLMKIEN-LSDHHAIUSA-N 442.567 -0.615 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCc2nn(C)c(=O)cc2C1 1749668652 CCHSYWQCBKUQKZ-CYBMUJFWSA-N 447.521 -0.861 30 10 IBEE C[C@@H]1CN(C)C(=O)CN1c1nnc(COc2ccc(C#N)cc2)n1CCNS(C)(=O)=O 1752277574 DBGRDVFSXRIHEP-CQSZACIVSA-N 447.521 -0.055 30 10 IBEE C=C(C)COCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)NC)CC1 1760351832 KVUGJTSXIIRGAF-CQSZACIVSA-N 429.547 -0.058 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC(N)=O)CC1 500830731 HFTPCQHKMZIHCE-UHFFFAOYSA-N 430.914 -0.187 30 10 IBEE CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21 742631176 WBTVVBLXFWSIGV-OCCSQVGLSA-N 435.506 -0.643 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)OC)c(C)c2)CC1 1213522788 SOWWFIRPDGSVAV-UHFFFAOYSA-N 430.508 -0.053 30 10 IBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@]1(CO)COCC2(CCC2)N1C 1300987308 SAIQQKGBGQTTDZ-YWZLYKJASA-N 436.534 -0.043 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2nc3cc(OC)c(OC)cc3n(C)c2=O)CC1 1640201352 CGNKCXOOOPEEKB-UHFFFAOYSA-N 427.461 -0.542 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@]2(CNC(=O)C2)C1 1705938058 LRAPLVPCAAPKGF-IBGZPJMESA-N 436.538 -0.282 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC(C)(C)OC)[C@H]1CCS(=O)(=O)C1 1760181699 AEQMXSSNVOGJKD-KGLIPLIRSA-N 447.583 -0.060 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)NC)CC1 1760557830 XEDIGLCQXXBIIY-UHFFFAOYSA-N 439.542 -0.537 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1772567043 USZVKJVESYXVJS-AWEZNQCLSA-N 431.497 -0.005 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3OC)C2=O)CC1 771240934 BWCZUXVRFLIAAZ-QFIPXVFZSA-N 443.504 -0.091 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1)[C@H]1CCS(=O)(=O)C1 810647495 JWLKYBCHVNKWAF-HNNXBMFYSA-N 427.504 -0.428 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](O)[C@@](O)(c2ccccc2)C(F)(F)F)CC1 1175515082 QWCNFENWCLBHSA-ZBFHGGJFSA-N 435.424 -0.591 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N(C)CC(=O)N1CCOCC1 1359307047 ZBFACYFZDXNCHD-YJBOKZPZSA-N 436.513 -0.401 30 10 IBEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCC(=O)NC 1539072788 WLJSDSDIZCAVKD-OAHLLOKOSA-N 426.543 -0.013 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1cnn(C)c1)[C@H]1CCS(=O)(=O)C1 1539230159 KWPRSAZTYCXSEG-INIZCTEOSA-N 431.522 -0.191 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)CC1 1636475429 HZCHGDOTAHUILN-UHFFFAOYSA-N 432.499 -0.894 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N[C@H](C)CC 1748791251 QLUPUDQJJMSPPU-CABCVRRESA-N 426.543 -0.015 30 10 IBEE CC1(C)Oc2cc3c(c(O)c2C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C=C(O)C3 108340395 MGFUQQLGDGXONB-JJDILSOYSA-N 438.429 -0.529 30 10 IBEE COC[C@@H](F)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1301055305 YTLZNVUNVBNNNF-HOTGVXAUSA-N 427.440 -0.052 30 10 IBEE C[C@H](C(=O)NC[C@H]1CCn2ncc(C(=O)N3CCN(C)CC3)c2C1)n1cnc(C#N)n1 1322487576 IWMGKKRDCINUIG-CABCVRRESA-N 425.497 -0.326 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccc(C(N)=O)c2)CC1 1359028732 CLVOCCOOSDIRNU-HNNXBMFYSA-N 445.549 -0.209 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCCn2cc(CO)nn2)CC1 1588929933 JEEGOCULFYOBAH-KRWDZBQOSA-N 442.524 -0.078 30 10 IBEE C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1595405338 KPRGITJFZNQVRA-HNNXBMFYSA-N 436.538 -0.363 30 10 IBEE C#CCN(C(=O)[C@@H](CO)NS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 1597138987 SPYARLUERNFAED-DZGCQCFKSA-N 434.923 -0.372 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCC(=O)NC(C)C)[C@@H]1CCS(=O)(=O)C1 1705558811 JAYSUFRAAZMGHE-OAHLLOKOSA-N 438.554 -0.042 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnccn3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1748986875 KLLVWDCCGVGXJQ-UHFFFAOYSA-N 431.522 -0.570 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccccc2)c(=O)n1CCNS(C)(=O)=O 608912751 AWDLMOZBWHLWKM-UHFFFAOYSA-N 432.527 -0.736 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1358964287 WXUIEMCFUQKEKV-HOTGVXAUSA-N 437.522 -0.733 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOC1=O 1587638158 CGWNMVNPSHHSAP-GJZGRUSLSA-N 440.526 -0.089 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1CC 1588139629 QHSGYLQLMFATJL-HNNXBMFYSA-N 432.510 -0.657 30 10 IBEE C=CCN(C(=O)[C@@H](CC(N)=O)NC(=O)Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 1597170670 MLQILWNNPVCLPZ-JKSUJKDBSA-N 425.482 -0.070 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cc(F)ccc2CS(C)(=O)=O)CC1 1678376884 XAEAGVRNGZXOKL-UHFFFAOYSA-N 446.526 -0.335 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H]2OC(=O)O[C@@H]2C1 1705903087 PSSGHNTWOHLJTB-FRRDWIJNSA-N 425.467 -0.404 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H]2C[C@H]1CO2 1749670986 XMEBOFPAUROFQJ-KKUMJFAQSA-N 440.526 -0.719 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCC1(O)CN(C(=O)OC(C)(C)C)C1 2255698412 ILEVWTLWAUACRS-UHFFFAOYSA-N 437.306 -0.174 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCSCC3)c[nH]2)CC1 492457404 PLGIJURAQMQRLW-UHFFFAOYSA-N 441.579 -0.188 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cncs2)c(=O)n1CCN1CCOCC1 767880211 KFUXRIIZUSGROD-UHFFFAOYSA-N 431.543 -0.496 30 10 IBEE CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1138250291 UQWNVRJRQNENQW-CQSZACIVSA-N 434.497 -0.218 30 10 IBEE CC(C)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1288169572 HGWMMJFQBATVES-ZIAGYGMSSA-N 425.515 -0.431 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1300682014 GJMQLCOJGDAARA-MRXNPFEDSA-N 437.570 -0.405 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)[C@H]1CC 1301588974 NAUMFZQMSSYUTC-UONOGXRCSA-N 445.567 -0.504 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCO[C@H]1CCOC1 1360714230 OEUCSPDOULQKSI-KKUMJFAQSA-N 428.515 -0.187 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccnn2CCc2ccccc2)CC1 1665179437 ODYWQFNYKZOYBD-UHFFFAOYSA-N 437.547 -0.100 30 10 IBEE COCCO[C@@H](C)c1nnc(N2CCN3C(=O)C(=O)NC[C@H]3C2)n1Cc1ccc(C#N)o1 1770052090 SAUILUGQHUHHEV-KBPBESRZSA-N 443.464 -0.338 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCC(=O)N1CCOCC1 1300557701 VMQQDFRXYZRGDN-INIZCTEOSA-N 436.538 -0.400 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NCCC 1507538581 NROLOBRCAOZDFP-CABCVRRESA-N 426.543 -0.015 30 10 IBEE CNC(=O)[C@H]1CN(c2nnc(CC(C)C)n2CCN/C(O)=C2/N=CC=CC2=O)CCO1 1517547941 SYLAHYGCKPBDGE-KIJUOZEOSA-N 431.497 -0.046 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCCS1(=O)=O 1587989070 GLSLOVFVQYGVRS-GJZGRUSLSA-N 445.567 -0.352 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cnn(C(C)(C)C(=O)OCC)c2)CC1 1669259730 ZBPXBWZQGGRRQZ-UHFFFAOYSA-N 426.499 -0.202 30 10 IBEE C=C(C)COCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1705729147 MVPVYVQMBUAIJX-UHFFFAOYSA-N 447.540 -0.064 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(C(N)=O)CCCC2)CC1 1748989279 KAFKWCSVHSPFMJ-MRXNPFEDSA-N 434.566 -0.019 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCn1cncn1)[C@@H]1CCS(=O)(=O)C1 1760192216 SCCZJEZQTJSAHW-OAHLLOKOSA-N 432.510 -0.681 30 10 IBEE Cc1ccc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)o1 514475099 LQGWSYPZNRSQCA-UHFFFAOYSA-N 428.514 -0.075 30 10 IBEE C=CCn1c([C@@H]2COc3ccccc3O2)nnc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@H]1O 795469065 MBKORSCEQNGTBS-UGFHNGPFSA-N 441.487 -0.092 30 10 IBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1507726777 LVGNLFGNLYSHBQ-KRWDZBQOSA-N 439.524 -0.117 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCCS1(=O)=O 1587989069 GLSLOVFVQYGVRS-CABCVRRESA-N 445.567 -0.352 30 10 IBEE C=CCCOCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1594807582 SRTUGLABQXCXDU-MRXNPFEDSA-N 445.524 -0.251 30 10 IBEE CS(=O)(=O)CCOCCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1 1620166687 FRNARBVTDRDAOQ-AWEZNQCLSA-N 426.499 -0.696 30 10 IBEE CO[C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1687011765 DHXBLBYZGQXBCB-JKSUJKDBSA-N 442.519 -0.614 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NCC 1689966054 JUZRJFZJPWHLBC-AWEZNQCLSA-N 426.543 -0.157 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)NCCC)CC1 1740690839 ONRULUPIPMFGGX-HNNXBMFYSA-N 425.559 -0.440 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@@H](CO)NC(=O)OC(C)(C)C 2247858506 NPAAEUNYGZJCJP-NSHDSACASA-N 425.295 -0.270 30 10 IBEE CC(C)(C)OC(=O)N1CC(OCCC(=O)[C@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1 777318373 OLLCBZNAGMITED-AWEZNQCLSA-N 429.495 -0.022 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(N3CCN(C(C)=O)CC3)c2)CC1 1203459830 LZNRHSOOXVUUQE-UHFFFAOYSA-N 448.549 -0.028 30 10 IBEE N#Cc1cn(CCNC(=O)[C@H]2CS[C@@H](Cc3ccccc3F)C(=O)N2)c(=O)nc1O 1301210842 FOKWMJGWOKGWNY-CABCVRRESA-N 431.449 -0.081 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1748732041 QVOSQFBJHRBSSU-UONOGXRCSA-N 437.526 -0.226 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H](COC)OC)[C@@H]1CCS(=O)(=O)C1 1760189673 VOIPNZOOWOTOMS-ILXRZTDVSA-N 425.511 -0.483 30 10 IBEE CN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C)[C@@H]3[C@@H](O)[C@H]12 2333253937 RNNLTLVVHHDBRY-LIHXUYKDSA-N 430.413 -0.846 30 10 IBEE N#Cc1ccc(CNC(=O)C(=O)N2CCC[C@H](S(=O)(=O)N3CCOCC3)C2)c(F)c1 586862156 LTLRRCCLCVSAGV-INIZCTEOSA-N 438.481 -0.033 30 10 IBEE CCOc1ccc(/C=N/Nc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1O 607731480 JNCRHPSBJBTLRV-UDAWVJFNSA-N 446.420 -0.306 30 10 IBEE C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(-c3ccccc3)n2)c1=O 758085279 WARVGPUASNVQRE-UHFFFAOYSA-N 434.481 -0.611 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCNC(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 1286383695 YYLVKWFECCTJRK-HNNXBMFYSA-N 438.554 -0.185 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)OCC)CC1 1301501741 ZUUHLFUPXKMTFU-CQSZACIVSA-N 440.526 -0.239 30 10 IBEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1540037199 DOQAOVJWLWVNNM-OAHLLOKOSA-N 442.542 -0.470 30 10 IBEE C=CCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)C[C@H]2CC(=O)OC)cc1 1557885588 MVBMFGZKQURSPT-CQSZACIVSA-N 430.504 -0.047 30 10 IBEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1C[C@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1588070363 ZKROEQVTDXNYPY-FXAWDEMLSA-N 448.549 -0.082 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCn1ccnn1)[C@H]1CCS(=O)(=O)C1 1722365021 BSOZWUVNCHVHOK-GJZGRUSLSA-N 432.510 -0.462 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCOC)[C@@H]1CCS(=O)(=O)C1 1740617463 RKPNYWJEDPZEJR-ZIAGYGMSSA-N 433.556 -0.449 30 10 IBEE C=C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCOC2)CC1 1740825682 RENLWYSTJPVROG-YJBOKZPZSA-N 427.527 -0.081 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN(CC)S(C)(=O)=O 1760205893 MGWMCIPJSILTRF-INIZCTEOSA-N 441.579 -0.075 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)NC(C)C 1358978824 VWRRJHZRYMABHP-OAHLLOKOSA-N 427.552 -0.419 30 10 IBEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1359133211 NFCHCARGXGRZPX-HZPDHXFCSA-N 440.526 -0.068 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@@H]3CCCOC3)n2CC2(O)CCS(=O)(=O)CC2)CCO1 1505322089 IKSCOYMRNXVUFR-HUUCEWRRSA-N 425.511 -0.159 30 10 IBEE C=CCNC(=O)Cn1c(N2CCS(=O)(=O)CC2)nnc1[C@]1(OC(C)C)CCOC1 1540875892 AVZDGINSRILWRN-SFHVURJKSA-N 427.527 -0.144 30 10 IBEE CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCNS(=O)(=O)CC)CCOC1 1547919261 LUFDPCLKJIYCBH-CRAIPNDOSA-N 442.542 -0.012 30 10 IBEE CN(c1nnc(-c2cccc(C#N)c2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1552919333 DTCGKTTUKMRVNU-HNNXBMFYSA-N 438.535 -0.011 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N=[S@](C)(=O)c2ccccc2F)CC1 1665178961 IGZZHLRBOXYOTE-RUZDIDTESA-N 438.528 -0.388 30 10 IBEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1689982568 QEXYRTKFPKCJRS-KXBFYZLASA-N 439.538 -0.307 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1ccn(C)n1)[C@H]1CCS(=O)(=O)C1 1705558554 AWIVAMRJYLPBRB-INIZCTEOSA-N 431.522 -0.077 30 10 IBEE CNS(=O)(=O)CCn1c(COc2ccc(C#N)cc2)nnc1N1CCN(C)C(=O)C1 1729745547 BBOVGGBCYAKPKA-UHFFFAOYSA-N 433.494 -0.444 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCS(C)(=O)=O 1740640202 JECNPXPFALMQML-OAHLLOKOSA-N 443.551 -0.882 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1760521089 JGTPTNRTLWEUAD-UONOGXRCSA-N 439.542 -0.703 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)CC1 522309464 OSXUETLPNXCQQF-NRFANRHFSA-N 428.493 -0.129 30 10 IBEE C#CCNS(=O)(=O)N1CCN(CC(=O)Nc2cc(S(C)(=O)=O)ccc2F)CC1 761033141 RTEUQKWGLMMBTI-UHFFFAOYSA-N 432.499 -0.747 30 10 IBEE C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@]2(C(=O)OC)C[C@@H]2S(C)(=O)=O)cc1 1153948561 VYHGVYSGKQSMHW-WMLDXEAASA-N 430.504 -0.143 30 10 IBEE COC(=O)[C@@H]1CN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)C[C@@H]1C(=O)OC 1180754625 XCQLKWXRGVGQMI-FPMFFAJLSA-N 437.474 -0.076 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)CC1 1227272248 GZKNYONHSAUGPQ-UHFFFAOYSA-N 428.536 -0.225 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NC(C)C 1359024873 XPLAESMWHMKWSB-HNNXBMFYSA-N 442.542 -0.778 30 10 IBEE CCS(=O)(=O)N(C)CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C#N)C1 1516826632 GSMXYCPLUMDIIX-UONOGXRCSA-N 425.515 -0.370 30 10 IBEE C#CCN(CCOC)c1nnc(-c2noc3c2COCC3)n1CC(=O)N1CCOCC1 1539409355 YCZTZUVDZCRGRK-UHFFFAOYSA-N 430.465 -0.049 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)c1 1645577919 FVDZQWGOKAMDQM-CQSZACIVSA-N 431.474 -0.594 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)NCC)cc2)CC1 1650846255 PARQORULAPLLEV-UHFFFAOYSA-N 428.536 -0.861 30 10 IBEE COC(=O)[C@@H]1CN(C)C(=O)CN1CC(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1 1655004775 FBESOYSKZDWQJP-MSOLQXFVSA-N 431.468 -0.150 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cnc(N3CCOCC3)c(F)c2)CC1 1681395581 DRTLGMVDLVBXDD-UHFFFAOYSA-N 440.501 -0.648 30 10 IBEE Cn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2cnn3ccccc23)c1=O 729670295 RDGQNLBBUCOXRL-UHFFFAOYSA-N 438.513 -0.954 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@H](S(C)(=O)=O)C1 1301585674 DHJLUNFLEJOKQY-AWEZNQCLSA-N 445.567 -0.375 30 10 IBEE CCN(CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C#N)C1)S(C)(=O)=O 1313799614 DYXPCOKGOIRTMB-UONOGXRCSA-N 425.515 -0.370 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2nccnc2C)CC1 1359300334 ZJWLYWTYBHHVQI-OAHLLOKOSA-N 425.497 -0.044 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(C3CCN(C)CC3)CC2)CC1 1630609148 LJZQAISOZYYZLR-UHFFFAOYSA-N 426.587 -0.660 30 10 IBEE COC(=O)CCN(CC#N)CC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 1655366245 MTMANVZPRVMDMY-UHFFFAOYSA-N 438.506 -0.288 30 10 IBEE C#CCN(CC#CC)c1nnc([C@]2(OCC)CCOC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1690034472 JAEJGALKYKSSJD-PMACEKPBSA-N 436.534 -0.057 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@H](C)C1 1690672695 ZZWSNTSPHGAVAZ-HUUCEWRRSA-N 442.542 -0.472 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCNC(C)=O)[C@@H]1CCS(=O)(=O)C1 1740625036 NHTBAAWPZOVLET-MRXNPFEDSA-N 436.538 -0.447 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](COC)OC 1748892567 RGKJXLNWIUYVEZ-IRXDYDNUSA-N 439.538 -0.265 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300490714 CEJPOJFDYBZMMB-CABCVRRESA-N 436.538 -0.276 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CC1)[C@H]1CCS(=O)(=O)C1 1300496651 STMAWKJSFJIVGQ-KBPBESRZSA-N 428.536 -0.668 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(C(N)=O)CCOCC1 1300578749 OJLZAVMBDHZCNR-INIZCTEOSA-N 433.534 -0.075 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCS(=O)(=O)CC2CC2)CC1 1507725859 BQIBLZAJTZSGMY-UHFFFAOYSA-N 434.566 -0.020 30 10 IBEE C=CCNC(=O)Cn1c(Cc2csc(C)n2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690673985 LELLRKSZBUJRED-CQSZACIVSA-N 444.521 -0.917 30 10 IBEE CCOCc1nnc(N2CCN(C(=O)NC)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1696332280 UPUXCOJVJPYFPU-WUKNDPDISA-N 432.485 -0.198 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(N2CCCNC2=O)CC1 1740958913 WVQSZCNHPXSGEI-OAHLLOKOSA-N 430.513 -0.085 30 10 IBEE NC(=S)N/N=C1\C(=O)N(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21 72414981 FJDHJHNOYZNPFQ-QNGOZBTKSA-N 432.487 -0.143 30 10 IBEE CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3ccccc3)c(=O)n2CC(N)=O)CC1 608911757 HCUUOPBTUFELBY-UHFFFAOYSA-N 425.514 -0.938 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCN(C(C)=O)C1 1286376254 IKKCWONEZOOBIP-DLBZAZTESA-N 438.554 -0.061 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCCC 1300578562 MLGDEXLQZBARQQ-INIZCTEOSA-N 436.538 -0.400 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2CCNS(C)(=O)=O)CC1 1300726601 QMPKHGPTQRRLHL-MRXNPFEDSA-N 438.554 -0.313 30 10 IBEE C=C(C)[C@@H]1OCC[C@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1300877501 YHFZFYORWFHPNL-JYJNAYRXSA-N 445.524 -0.456 30 10 IBEE C#CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 1340927492 FDXFVQSFCTZJRC-KRWDZBQOSA-N 439.559 -0.358 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)NCC(F)F)[C@H]1CCS(=O)(=O)C1 1358962594 SISUNRLZHYYKFF-RYUDHWBXSA-N 444.464 -0.763 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC(=O)N1CCOCC1 1507670183 ZFEZCEOIRAGHFK-KRWDZBQOSA-N 433.534 -0.108 30 10 IBEE C=C(Br)Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705679376 LHNVQJWYMVVCQD-NSHDSACASA-N 440.302 -0.528 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1705884586 SNZYRPUIRUDLBL-PBHICJAKSA-N 448.567 -0.631 30 10 IBEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 1760163165 NQDPDQZFLTZAHU-UVPYHEFZSA-N 446.533 -0.235 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(CC)[C@H]1CCS(=O)(=O)C1 1760553681 GFSQBTWTMRKAGU-UONOGXRCSA-N 445.567 -0.157 30 10 IBEE C=CCN1C[C@H](C(=O)N2C[C@H](CN3CCN(S(=O)(=O)C(C)C)CC3)CC2=O)CC1=O 1856811338 KHNHWDDLESSLJT-DLBZAZTESA-N 440.566 -0.248 30 10 IBEE CN(C)c1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1 254382955 JAGIARWKUGPFTQ-OYUZRVEBSA-N 429.437 -0.345 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccccn2)c(=O)n1C[C@@H]1CCCO1 603797279 BAGZUQCFGJOCPD-INIZCTEOSA-N 426.498 -0.154 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2nncn2C)CC1 1286492135 CQHHDHWTGPROBY-OAHLLOKOSA-N 446.537 -0.677 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)NCCCN(C(C)C)S(C)(=O)=O)c(=O)n1C1CC1 1459217435 KOJGHSPQJMJWHK-UHFFFAOYSA-N 425.511 -0.299 30 10 IBEE C[C@@H](CC(=O)N1C[C@@H](C)[C@H](CS(N)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21 1472155170 RINDWNKTRJFTRQ-AGIUHOORSA-N 428.536 -0.113 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2=NO[C@@H](CNC(=O)OC(C)(C)C)C2)CC1 1636480799 XDKFLPCIKQCZSQ-CYBMUJFWSA-N 429.499 -0.732 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCCNC(C)=O)[C@H]1CCS(=O)(=O)C1 1740625030 NHTBAAWPZOVLET-INIZCTEOSA-N 436.538 -0.447 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN(CC)CC)CC1 1740957909 DECZSOCWHJPACV-INIZCTEOSA-N 446.556 -0.478 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N[C@@H](C)CC 1748791253 QLUPUDQJJMSPPU-GJZGRUSLSA-N 426.543 -0.015 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)s1 1290930235 APYJNXKYEGMIQR-LBPRGKRZSA-N 449.576 -0.483 30 10 IBEE CCOCc1nnc(N2CCN(c3ccc(C#N)cn3)CC2)n1CCNS(C)(=O)=O 1548171123 GQDKPSVTYITQPR-UHFFFAOYSA-N 434.526 -0.043 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)C(=O)NC)CC1 1740691207 XEDYJLXDIUIWRL-AWEZNQCLSA-N 425.559 -0.584 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccc(-n2cncn2)nc1 1760194615 MLWYJCKEQJWVSY-OAHLLOKOSA-N 439.505 -0.015 30 10 IBEE CN(CC(=O)N1CCOCC1)c1nnc(-c2cccc(C#N)c2)n1CCNS(C)(=O)=O 1767010513 AKSOEUQHURBITD-UHFFFAOYSA-N 447.521 -0.339 30 10 IBEE CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(F)c(C#N)c3)CC2)CC1 488888227 GRMWWKUZLQSBCL-UHFFFAOYSA-N 431.515 -0.504 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN(C)CCOC)CC1 1359036505 YARHDOHGYJGNFL-GOSISDBHSA-N 438.598 -0.096 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCC(F)F)CC1 1359044524 IIPIPXGUDZLYRP-CYBMUJFWSA-N 437.451 -0.424 30 10 IBEE C=CCn1nc(C)c(-c2cc(C(=O)N3CCN([C@@H]4CS(=O)(=O)C[C@H]4O)CC3)n[nH]2)c1C 1457605136 XJEQOOFMBSQYFB-QZTJIDSGSA-N 448.549 -0.008 30 10 IBEE CS(=O)(=O)CCOCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1 1555809869 SNDYVWCBYVTARO-CZUORRHYSA-N 449.530 -0.317 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1 1561296297 IWZBACRAYVEVQZ-UHFFFAOYSA-N 443.570 -0.459 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(O)CCO[C@@H]2C)CC1 1722449895 STGFPVPJVKVFQQ-OPAMFIHVSA-N 444.536 -0.094 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOCC)[C@@H]1CCS(=O)(=O)C1 1748817024 CLNRAYDJAYCWGM-HUUCEWRRSA-N 430.552 -0.157 30 10 IBEE C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N2CCOCC2)CC1 1327102031 LWIZVZZTZZKWAI-INIZCTEOSA-N 438.554 -0.653 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1ccc(C(N)=O)nc1 1507659615 BMZPMMINFDDSJT-AWEZNQCLSA-N 429.506 -0.107 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1508079871 FWPKKSOKUQXFMX-OAHLLOKOSA-N 439.524 -0.174 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1588054271 MUYOULAIROTGIW-HUUCEWRRSA-N 430.552 -0.157 30 10 IBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCO[C@]2(CCS(=O)(=O)C2)C1 1639950596 UNNNFMZWHQOELX-CXAGYDPISA-N 427.504 -0.359 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NCC 1689966055 JUZRJFZJPWHLBC-CQSZACIVSA-N 426.543 -0.157 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1740622505 YYCNHSSEQITASM-CQSZACIVSA-N 440.551 -0.161 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCCS(C)(=O)=O 1740959591 AKZPSPFTUBDCLS-ZDUSSCGKSA-N 433.556 -0.647 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2ccccc2)c(=O)n1CCS(C)(=O)=O 729674179 FFTWXPIVRXOJKA-UHFFFAOYSA-N 449.554 -0.390 30 10 IBEE C=CCNS(=O)(=O)c1cc(C(=O)NC[C@]2(C(=O)OC)C[C@@H]2S(C)(=O)=O)ccc1F 1176825498 IMPCRQOIORXPEE-WMLDXEAASA-N 448.494 -0.004 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2CC(=O)N2CCOCC2)CC1 1286492533 HZZJJRVGPSGUGZ-SFHVURJKSA-N 444.536 -0.003 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1288525843 QTKGKAHOXNUCFY-CAOSSQGBSA-N 442.542 -0.111 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCN(Cc3ccccn3)C2=O)CC1 1478294355 DRCMDKCNIIZLQG-QGZVFWFLSA-N 434.522 -0.633 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1507631691 RRCOARGJKQCCSA-KXBFYZLASA-N 431.522 -0.572 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C2CC2)CC1 1507739143 NJHNOKCGMJRDLQ-INIZCTEOSA-N 436.538 -0.088 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](C)[C@@H](O)C1 1508130756 IUHMZKOFBAPLQT-MCIONIFRSA-N 435.572 -0.304 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)NC[C@@H]2C1 1705928410 PYIQVOQDFQZRJU-CYBMUJFWSA-N 425.515 -0.769 30 10 IBEE Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)NC(C)C)n(CCN2CCOCC2)c1=O 505655341 CMBGORNBJJJDIJ-UHFFFAOYSA-N 444.561 -0.688 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccccc2CN2CC[C@@H](O)C2)CC1 1312480481 JTZYDFGBFAZPNU-LJQANCHMSA-N 435.550 -0.452 30 10 IBEE COC(=O)[C@H](CC1OCCO1)NC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 1455067606 WKNJBXWTEYPQEA-ZDUSSCGKSA-N 425.463 -0.074 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(S(C)(=O)=O)CC1 555257479 RAWLVOOMFBROID-AWEZNQCLSA-N 448.571 -0.731 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(S(C)(=O)=O)cc2)c(=O)n1C[C@H]1CCCO1 604119200 GJWPQEPTMVJBNT-CQSZACIVSA-N 447.538 -0.259 30 10 IBEE C#CCN(c1nnc(-c2cccnc2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1286386974 LIWDAVWSUBJKIQ-HNNXBMFYSA-N 438.535 -0.484 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccc(F)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301507105 WSOLMIDLVUPQKG-MRXNPFEDSA-N 441.467 -0.543 30 10 IBEE C#CCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1358927473 AAGHXMIQMFIWMG-INIZCTEOSA-N 427.509 -0.086 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1705495716 ULMJBGAWWSNJCU-HOCLYGCPSA-N 436.542 -0.170 30 10 IBEE CCO[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCNS(=O)(=O)CC)CCOC1 1746732925 CKJSUZFBFYIKFC-PBHICJAKSA-N 428.515 -0.402 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCS(C)(=O)=O)CC1 1749010618 UBLJPQHKNYXHAV-OAHLLOKOSA-N 436.538 -0.370 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](COC)C1 1749670809 WLTYSYYDEMRGGN-GJZGRUSLSA-N 442.542 -0.614 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)CC1 1175514786 IOOAWMYPTFAHQD-IJEWVQPXSA-N 429.568 -0.676 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCO[C@H](CNC(C)=O)C1 1286819008 WNWTTWGVKOLXOF-MRXNPFEDSA-N 437.526 -0.379 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CC[C@H](CO)O2)CC1 1507737655 DJLIHYBCAUARFP-BBWFWOEESA-N 430.509 -0.265 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)C[C@H]1C 1508145290 LFRWKHKWZFHKAN-ZIAGYGMSSA-N 445.567 -0.552 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCc1ccn(C)n1)[C@H]1CCS(=O)(=O)C1 1588053278 CAYJQVDROZKOJL-JKSUJKDBSA-N 431.522 -0.168 30 10 IBEE COC(=O)C[C@@H]1CS(=O)(=O)CCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 1648600766 VCZHPFPNABOFJD-GFCCVEGCSA-N 443.503 -0.696 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)CC1 1665178567 BUHAUZQJUJAFKK-UHFFFAOYSA-N 431.492 -0.988 30 10 IBEE C#CCN(C(=O)NC[C@@H](NS(=O)(=O)N(C)C)C1CCCC1)[C@H]1CCS(=O)(=O)C1 1683689760 SCCFZYYFACDILE-JKSUJKDBSA-N 434.584 -0.227 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)N2CCOCC2)C1 1722710867 PMEYAPZSHCXHOM-CABCVRRESA-N 442.542 -0.472 30 10 IBEE C[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 503524667 ZAVOGQBPRVBLPH-NVXWUHKLSA-N 433.534 -0.023 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)C(=O)C1 508923101 SUSDCEXTATZSNB-CQSZACIVSA-N 428.515 -0.908 30 10 IBEE Cc1nnc(N2CCN([C@H](C)C(=O)NC3CC3)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1304850077 AUJGTYWSQXSRIN-ITZAQCPESA-N 442.524 -0.098 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCC2(CC1)C[C@@H](O)CNC2=O 1471389453 JWUHGZDGUIYIRO-CQSZACIVSA-N 434.518 -0.005 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CC(=O)N(C)C[C@@H]1C 1540866584 SEEIUYNTIKJPDC-AWEZNQCLSA-N 436.480 -0.110 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2CC2(O)CCC2)C1 1698312474 IATTWUKRMZCDMY-CZUORRHYSA-N 428.490 -0.032 30 10 IBEE CN(C)C(=O)[C@@H]1CCCN1CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](C#N)C1 1729297756 CEBCEQFJZFRWIX-IKGGRYGDSA-N 444.540 -0.099 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC(=O)NCC1CC1)[C@H]1CCS(=O)(=O)C1 1740620674 GSEGLWIQAOJSKX-INIZCTEOSA-N 431.522 -0.169 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@](=O)CC 1760205494 CESFQOYXSBDPBU-KUNJGFBQSA-N 427.552 -0.548 30 10 IBEE C=CCn1c([C@H]2COCCO2)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 508996279 GAAZYPMVDFXXMK-OAHLLOKOSA-N 428.515 -0.749 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(O)CCSC1)[C@H]1CCS(=O)(=O)C1 1286379979 FNXZSAVFDXGMAV-KSSFIOAISA-N 441.579 -0.089 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2ccccc2S(C)(=O)=O)CC1 1313271592 SQOSZZWZZMIUKS-UHFFFAOYSA-N 428.536 -0.573 30 10 IBEE CC(C)O[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCS(=O)(=O)N(C)C)CCOC1 1360348562 YIJDKXKSSNNCMD-YJBOKZPZSA-N 442.542 -0.061 30 10 IBEE N#C[C@@]12CN(C(=O)Cc3csc([C@H]4CCS(=O)(=O)C4)n3)C[C@H]1CS(=O)(=O)C2 1617488410 YWKKXRHAOUQQKT-MKBNYLNASA-N 429.545 -0.016 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@H]2CCC3(CCOCC3)CO2)CC1 1671159446 VCFAVNDGXDSVIO-MRXNPFEDSA-N 435.568 -0.623 30 10 IBEE C=C(C)COCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1760351204 DKQJQTAYZIARBS-KBPBESRZSA-N 427.531 -0.305 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)N[C@H](C)COC)n(C[C@H]2CCCO2)c1=O 512726626 ZIXVPFBASLVSAE-GDBMZVCRSA-N 445.545 -0.041 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1ncn(C)n1)[C@@H]1CCS(=O)(=O)C1 1286396281 OZJILHPYAYIWBP-CQSZACIVSA-N 432.510 -0.796 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCN2CCOCC2)CC1 1539452808 ZCDRYRALGHFSDD-GOSISDBHSA-N 436.582 -0.342 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCS(=O)(=O)NC)CC1 1749001425 QSGUCYNMDAEOCN-HOTGVXAUSA-N 426.543 -0.694 30 10 IBEE C#CCN(C(=O)NCc1cccc(S(=O)(=O)NCCOC)c1)[C@@H]1CCS(=O)(=O)C1 774218807 NDDPRPZJSRTNLM-MRXNPFEDSA-N 443.547 -0.057 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(F)cc3F)C2)CC1 1175514794 IVVPKTXXLXYRIY-ZDUSSCGKSA-N 426.445 -0.071 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@](C)(O)CCOC 1286448371 SSSYYMMUCQHCAE-MAUKXSAKSA-N 429.543 -0.142 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3nc(O)n(CCN(C)C)c3c2)CC1 1302923622 AVQQBVLPAPGYQA-UHFFFAOYSA-N 434.522 -0.471 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cn(C)nc2I)CC1 1471451183 PJDGTSSTOXNCGA-UHFFFAOYSA-N 437.263 -0.750 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1507574290 MSWHDBZZBXPTNY-KBPBESRZSA-N 432.572 -0.228 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2CCNS(=O)(=O)CC)CC1 1722445762 BPWTULHOKBCOLI-UHFFFAOYSA-N 448.553 -0.416 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)CC1 576960625 NOIIEOKJZUNKHF-MRXNPFEDSA-N 428.559 -0.045 30 10 IBEE CNc1c#cc2c(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 585661066 AHKHOCOMLCWNNG-FKDLHGBFSA-N 442.448 -0.167 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)C1CC1 1300671618 LTGBTAJKWBCBFL-QFBILLFUSA-N 441.554 -0.142 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccc(F)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1301507104 WSOLMIDLVUPQKG-INIZCTEOSA-N 441.467 -0.543 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCCS1(=O)=O 1316297823 PPOBHYIKUVCQRL-XHSDSOJGSA-N 440.526 -0.234 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCOC2)CC1 1507729915 LEXPWMMOQYWDAM-IAGOWNOFSA-N 438.554 -0.597 30 10 IBEE C=CCNC(=O)Cn1c(N2CCS(=O)(=O)CC2)nnc1[C@@]1(OC(C)C)CCOC1 1540875891 AVZDGINSRILWRN-GOSISDBHSA-N 427.527 -0.144 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)N(C)CC(=O)Nc2ccccc2Cl)c(=O)n1CCO 1614868659 DWPQZGLRRUORJK-UHFFFAOYSA-N 433.852 -0.067 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C)C(=O)[C@@H]1C 1690724932 ZCUFQEYRNNDYHG-KBPBESRZSA-N 445.567 -0.552 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCOCCN(C)C)[C@@H]1CCS(=O)(=O)C1 1748815004 MRWYEUGZSYBPJY-HZPDHXFCSA-N 438.554 -0.566 30 10 IBEE CC(C)n1cc(/C=N/Nc2nnc(Sc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)n2N)cn1 20921113 HLXJEDGYDFCEKB-BLLMUTORSA-N 444.485 -0.360 30 10 IBEE C[C@H]1OCC[C@@H]1N(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 483300586 XVQLIDQOQDFYFY-AEFFLSMTSA-N 436.534 -0.137 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@@H]3CCCO3)c2=O)cn1 732561271 JSZDFUCUIMXWFJ-INIZCTEOSA-N 443.529 -0.333 30 10 IBEE Cc1nn(C)cc1C=NNc1nc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n[nH]1 1083960215 CNAMWUJSBKWMMB-UHFFFAOYSA-N 429.470 -0.272 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](C)N(C)C)CC1 1286486921 RNDZRQSNZWBJLL-LSDHHAIUSA-N 439.586 -0.196 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc[nH]2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1301491725 WIQJAFRXIIHRAG-UHFFFAOYSA-N 440.508 -0.154 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(CC(=O)OC(C)(C)C)CC2)CC1 1313163596 QRRGSMWGAKDESE-UHFFFAOYSA-N 443.570 -0.413 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCN1CCOCC1 1358930640 ZKGDQTMOQNHFLR-KRWDZBQOSA-N 440.570 -0.207 30 10 IBEE COCCO[C@H](C)c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCCS1(=O)=O 1504998366 IUMJSUUHSNISEW-CABCVRRESA-N 428.515 -0.234 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCO[C@@H]1C)[C@@H]1CCS(=O)(=O)C1 1588024412 BUPAYDCOJGVFII-SPYBWZPUSA-N 439.538 -0.417 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N[C@@H]2CCCC[C@@H]21 1595550695 HPEGEVPYVBSCPI-KFWWJZLASA-N 436.538 -0.270 30 10 IBEE C=CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 1705889939 NDKONNGWLSWKGG-AWEZNQCLSA-N 434.526 -0.032 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1749670481 UKEUREKBBPKMET-HUUCEWRRSA-N 426.543 -0.150 30 10 IBEE CN(C)CCN1C[C@@H](C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)CC1=O 1890050856 KZSPLZZXOPDCMI-FQEVSTJZSA-N 433.597 -0.345 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)N1CCOCC1 583469103 XCPMYRMLQIFJEH-AWEZNQCLSA-N 428.515 -0.908 30 10 IBEE CCc1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1CCN/C(O)=C1/N=CC=CC1=O 1293141548 VFPXPGDQQGRLEV-WPCFGXOUSA-N 437.526 -0.163 30 10 IBEE CNC(=O)CN(CC(=O)NC)C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1558211482 DHWPWMRZKGOSKI-UHFFFAOYSA-N 435.506 -0.720 30 10 IBEE N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@H]32)cc1 1638771468 DVWMXZUWJWBTLP-HZPDHXFCSA-N 427.504 -0.093 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](C(=O)NC)C1 1690660308 DRJZEUKCIDWPHC-STQMWFEESA-N 427.531 -0.847 30 10 IBEE C=CCCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1740862507 VSRLJFHOPJEPQQ-OAHLLOKOSA-N 428.501 -0.079 30 10 IBEE C[C@H]1C2=C=C=C=C(O)[C-]2C(=O)C2=C(O)[C@]3(O)[C-](O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 585661042 HGFRDPVXSYARPW-NLJUDYQYSA-N 442.424 -0.634 30 10 IBEE C#CCN(C(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)[C@H]1CCS(=O)(=O)C1 746151978 NTQIQKXJFRYTHM-HIFRSBDPSA-N 439.515 -0.664 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@H]2C1 802580018 HMNHTMUDKFMBHI-KGLIPLIRSA-N 426.499 -0.172 30 10 IBEE CC(C)NC(=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1CCCNS(C)(=O)=O 1288159516 FREXBHAEPFJWDV-OAHLLOKOSA-N 438.558 -0.468 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1C[C@H](C)[C@H](N2CCOCC2)C1 1508071525 KIAZJHXCQIVXHB-DLBZAZTESA-N 431.541 -0.027 30 10 IBEE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N[C@H]3CCN(O)C3=O)ccc2F)CC1 1641378770 FVBFRHGRISJEFB-AWEZNQCLSA-N 428.442 -0.602 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1690655377 RBSVBWAUQDBGFT-MRXNPFEDSA-N 445.524 -0.356 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCNS(=O)(=O)CC 1722383290 MZQUKDPNODDPSM-HNNXBMFYSA-N 427.552 -0.418 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(OC)CCOC1 1748857531 CCHMGIPNKFRQQO-LPHOPBHVSA-N 437.522 -0.511 30 10 IBEE C#CCN(C(=O)NCc1ccc(S(=O)(=O)NCCOC)cc1)[C@@H]1CCS(=O)(=O)C1 774173765 ZXUBFHJWIYQTOM-MRXNPFEDSA-N 443.547 -0.057 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@H]1CC[C@H](CO)O1)[C@@H]1CCS(=O)(=O)C1 1286389714 PIIPJOXYWDHNBL-IXDOHACOSA-N 434.522 -0.155 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCN1CCCS1(=O)=O)[C@H]1CCS(=O)(=O)C1 1358966506 QLTWBLIASADVOJ-INIZCTEOSA-N 441.579 -0.107 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2NC(=O)C[C@@]23CCN(C(=O)OC(C)(C)C)C3)C1=O 1584014676 UZWOILYBRGOJQR-LJQANCHMSA-N 435.437 -0.394 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1588054270 MUYOULAIROTGIW-GJZGRUSLSA-N 430.552 -0.157 30 10 IBEE CS(=O)(=O)NC[C@@H]1COCCN1C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O 1686341566 MMQBRMTXYDYALH-SJORKVTESA-N 435.506 -0.381 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H]1CCOC1 1690671030 NPKAWESVPYWWJN-CABCVRRESA-N 442.542 -0.614 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1705566938 SAJJDVYBFYAWOV-ZIAGYGMSSA-N 443.551 -0.709 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1705904386 NQVGSGXIOZFVSU-SUMWQHHRSA-N 441.489 -0.645 30 10 IBEE Cc1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1726400911 KBMHKHQZXHCLEW-VXPUYCOJSA-N 442.524 -0.143 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@@H]2C1 1760154809 JFJSAUBMAVWSTC-LSDHHAIUSA-N 438.510 -0.335 30 10 IBEE C=CCN1C[C@H](C(=O)N2C[C@@H](CN3CCN(S(=O)(=O)C4CC4)CC3)CC2=O)CC1=O 1854322175 VJPCMTOTQQEHJS-HZPDHXFCSA-N 438.550 -0.494 30 10 IBEE CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O 59199328 XMQSOOJRRVEHRO-ULQDDVLXSA-N 434.541 -0.290 30 10 IBEE biogenic C#C[C@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1286297999 DWYPULDKIMEBIX-RRFJBIMHSA-N 429.568 -0.080 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1286390462 AHBQZFIVPYVEAM-HUUCEWRRSA-N 445.567 -0.652 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCCN(S(C)(=O)=O)CC1 1301501439 XDBNEKXGCWNDFI-OAHLLOKOSA-N 426.543 -0.054 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)CC1 1650846295 QKJYZLODINHTHU-LJQANCHMSA-N 433.490 -0.935 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCOCC)[C@H]1CCS(=O)(=O)C1 1722362887 CUWXIMZKLVLLDS-KBPBESRZSA-N 433.556 -0.449 30 10 IBEE N#CC(C(=O)NC1CC1)=c1sc(=Cc2cscn2)c(=O)n1CCN1CCOCC1 511706924 KRRLUFOEWTXPNA-UHFFFAOYSA-N 431.543 -0.520 30 10 IBEE O=C(c1cccc(C#CCO)c1)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 1542125324 QIEGEPKYCLTGKO-KRWDZBQOSA-N 426.516 -0.695 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](C)CN2CCN(c3ccccc3)CC2)CC1 1684838917 ZVBFAORYGAVRSJ-IBGZPJMESA-N 448.593 -0.008 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1690109438 RGZZFJPBGWRVRH-GOSISDBHSA-N 443.552 -0.236 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C2CC2)C1=O 1705551107 GPUCXXGOTMDNRO-KXBFYZLASA-N 436.538 -0.309 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCNC(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 1705566776 RBHIGFPUMMXCMS-INIZCTEOSA-N 431.522 -0.169 30 10 IBEE CN(C)S(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1 1729344585 AYWNVDLXLVTFTN-AWEZNQCLSA-N 430.556 -0.188 30 10 IBEE N#C[C@]1(F)CCN(c2nnc(C(=O)N3CCCC3)n2CC2(O)CCS(=O)(=O)CC2)C1 1731178130 GRHCSFXMOAQRSH-QGZVFWFLSA-N 440.501 -0.104 30 10 IBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1 461302220 OVJOZSNWXCPWOF-AWEZNQCLSA-N 443.551 -0.434 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCN1CCOCC1 763438172 UBJYZBHMXGZEGM-UHFFFAOYSA-N 429.546 -0.390 30 10 IBEE C=CCSCCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286824579 FKRHIOUMAPSQKE-CQSZACIVSA-N 433.538 -0.420 30 10 IBEE CN(C)C(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1314637207 RPJZINAUQTUABF-INIZCTEOSA-N 436.476 -0.558 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)CS(C)(=O)=O 1359300993 OJEDJSUOEXDXHW-QWHCGFSZSA-N 433.556 -0.648 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)C[C@@H]1C 1508130915 JGSIZGAJWYRPMR-STQMWFEESA-N 448.571 -0.844 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](C)CN2CCN(c3ccccn3)CC2)CC1 1564120620 BXGSENZOESZNDT-SFHVURJKSA-N 449.581 -0.613 30 10 IBEE CCc1nnc(N2CCN3C(=O)N(CC)C(=O)[C@@H]3C2)n1CCN/C(O)=C1\N=CC=CC1=O 1727619673 LLDBFXHHEUXLHV-CMTMBAJVSA-N 442.480 -0.160 30 10 IBEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC)[C@@H]1CCS(=O)(=O)C1 1740627291 PCRVTVCXQYQNPS-HUUCEWRRSA-N 445.567 -0.352 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)N(C)C)CC1 1740696393 SWSAGTLWZAYIHJ-IAGOWNOFSA-N 439.586 -0.684 30 10 IBEE C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 522859592 KHCSBYZPGHCLTM-RDJZCZTQSA-N 434.518 -0.227 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCN1CCOCC1 763438813 YFDHJEOQDQCGJG-UHFFFAOYSA-N 427.530 -0.614 30 10 IBEE C#CCNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 917140207 KSRCYSPHYBRERC-HNNXBMFYSA-N 427.548 -0.157 30 10 IBEE COC[C@@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1)OC 1301002679 HXGIYZXDGWGLEE-IAGOWNOFSA-N 439.476 -0.375 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1cn(C2COC2)nn1 1358984692 DHUFIPKDKZDYOE-AWEZNQCLSA-N 432.510 -0.438 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCc1cnn(C)n1)[C@H]1CCS(=O)(=O)C1 1507634219 XHJNIKPIGTWXPI-JKSUJKDBSA-N 446.537 -0.383 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](C)CN2CCN(c3ccccn3)CC2)CC1 1564120619 BXGSENZOESZNDT-GOSISDBHSA-N 449.581 -0.613 30 10 IBEE CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC2(C[C@H](O)CNC2=O)C1 1634492307 MLRPDVILEUBGRG-ZFWWWQNUSA-N 434.518 -0.007 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](NC(=O)NC2CC2)C1 1760514390 DIBLAYIBJCVMAI-HNNXBMFYSA-N 430.513 -0.143 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 467409270 VQLJAVMSTZRBFG-UHFFFAOYSA-N 434.518 -0.078 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCO[C@H](C)C3)nc2)CC1 1467881145 KXPAGHWYGFFQKR-MRXNPFEDSA-N 436.538 -0.399 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@H](COC)OC)[C@H]1CCS(=O)(=O)C1 1507639818 MGQKVTAVPWOZNE-JKSUJKDBSA-N 439.538 -0.311 30 10 IBEE N#C[C@@]12CN(C(=O)NCc3ccc(CN4C(=O)CNC4=O)cc3)C[C@H]1CS(=O)(=O)C2 1565241642 QDVCZQNTTCFFCV-KXBFYZLASA-N 431.474 -0.182 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(c3ccccc3OC)C2=O)CC1 1680530910 RIXLSQIODPWGCF-HNNXBMFYSA-N 435.506 -0.405 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1705494668 DGKQRVCWGKAKAK-KBPBESRZSA-N 448.571 -0.992 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1722726416 FBKCKGFOJIRKCM-SCLBCKFNSA-N 438.510 -0.139 30 10 IBEE C#CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1748752610 ZITIPUKYMPWDGF-OAHLLOKOSA-N 448.549 -0.479 30 10 IBEE CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCN3CCOC[C@H]3C2)c1 755424218 HLCYODBMWWWKFC-XEFZIOHMSA-N 449.533 -0.019 30 10 IBEE C=CCNS(=O)(=O)c1cccc(C(=O)N2CCS(=O)(=O)C[C@H]2CC(=O)OC)c1 1151133346 QKKWTWPMTHOPSP-CQSZACIVSA-N 430.504 -0.047 30 10 IBEE C#CCN(c1nnc([C@H]2OCC[C@H]2COC)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300506185 OMPBLZRZLPZJIO-UXLLHSPISA-N 439.538 -0.283 30 10 IBEE N#Cc1cn(C2CN(C(=O)N[C@@H]3CCCN(CCN4CCOCC4)C3)C2)c(=O)nc1O 1313204885 GNXSDQUZNZZSFN-MRXNPFEDSA-N 431.497 -0.817 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCN1CCCO 1539178329 GUQNUGBYRDZYIP-SJORKVTESA-N 440.570 -0.473 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1 1542323480 BNBSFEUNLVWBSU-UHFFFAOYSA-N 427.548 -0.209 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)c1 1628036062 HMNVQYLABLJRJI-CQSZACIVSA-N 426.516 -0.141 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN1S(C)(=O)=O 1705477760 RQLVFTNCGOKWSY-MGPQQGTHSA-N 432.572 -0.230 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1722699242 SSNRUONGUZOKQI-GDBMZVCRSA-N 433.538 -0.341 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCC(OCC(N)=O)CC1 1722701699 AIRKXFYXCVRVBR-UHFFFAOYSA-N 430.513 -0.087 30 10 IBEE COCCO[C@@H](C)c1nnc(N2CCN3C(=O)C(=O)NC[C@@H]3C2)n1Cc1ccc(C#N)o1 1770052092 SAUILUGQHUHHEV-UONOGXRCSA-N 443.464 -0.338 30 10 IBEE CCOCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@@H]1CCCO1 501994579 OPKDAASOIRFHAW-INIZCTEOSA-N 445.545 -0.132 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccsc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1540873180 PXMURILGUOLCAK-CQSZACIVSA-N 429.506 -0.620 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)CS(=O)(=O)c2ccc(OC)cc2)CC1 1558073259 PBBPVSYLOVCURY-HNNXBMFYSA-N 443.547 -0.283 30 10 IBEE O=C1C=CC=N/C1=C(/O)NCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1628386827 ZPQWBSWMTBMQNR-RKJYKYFPSA-N 430.436 -0.027 30 10 IBEE C#CCN1CCC[C@@H](NC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)C1 1665659066 VKOFABPPNUVGEW-GOSISDBHSA-N 434.566 -0.070 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCOCC)[C@H]1CCS(=O)(=O)C1 1722362888 CUWXIMZKLVLLDS-KGLIPLIRSA-N 433.556 -0.449 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1722437258 BKCNZMJSBJVIBF-MRXNPFEDSA-N 432.554 -0.285 30 10 IBEE CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1 205479351 ZDMZWMRTKADQNC-MOCLWXCZSA-N 441.447 -0.711 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCN1CCOCC1 502017376 MWIRFDHXADMYSP-UHFFFAOYSA-N 430.534 -0.995 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCN(c3ccc(C#N)cc3)C2=O)CC1 1312487493 XIVOZVQXXRCPNA-SFHVURJKSA-N 444.517 -0.152 30 10 IBEE C=CCNS(=O)(=O)c1cc(C(=O)N2CCOC[C@@H]2CNS(C)(=O)=O)ccc1F 1642087989 VESWSSGIEQMJJX-ZDUSSCGKSA-N 435.499 -0.320 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2csc(S[C@@H](CC)C(N)=O)n2)CC1 1644285095 HUCPADNQCCMAMD-ZDUSSCGKSA-N 445.592 -0.347 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)OC)CC1 1690661026 SSXMWLWYASLPEL-GFCCVEGCSA-N 429.503 -0.921 30 10 IBEE Cc1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@@H](C#N)C2)c(=O)n1C 1761780404 FJGJFQVGHXRQOE-HIFRSBDPSA-N 435.510 -0.328 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCc2ccc(OC)c(S(N)(=O)=O)c2)CC1 461662682 PWHHHFIEJPZCHR-UHFFFAOYSA-N 425.511 -0.528 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1286379784 CBHIACYZULGZPB-HUUCEWRRSA-N 425.511 -0.542 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1539265696 JMQMKAUHXNHDTC-HNNXBMFYSA-N 440.547 -0.807 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN2CCOCC2)CC1 1722448444 URDJTQNGEHZXTR-SFHVURJKSA-N 443.552 -0.083 30 10 IBEE C=CCNC(=O)NC(=O)CS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 1882515005 REUVKKQYEMTTRT-CYBMUJFWSA-N 427.435 -0.207 30 10 IBEE CC(C)(C)OC(=O)NCC(CO)(CO)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)n[nH]1 2255627585 VQPXVVABGJESAQ-UHFFFAOYSA-N 440.306 -0.313 30 10 IBEE CCC(=O)N1CSC[C@H]1C(=O)NCC#CCNC(=O)[C@@H]1CSCN1C(=O)CC 680339487 HUSXADZVJGSHHV-KBPBESRZSA-N 426.564 -0.155 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C)COC1 1300672354 ZKZMASMIEAZGOE-OAHLLOKOSA-N 427.527 -0.267 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(CC(=O)N(C)C)CC1 1301520842 QUMAJSIHHUZKLI-LPHOPBHVSA-N 449.556 -0.486 30 10 IBEE CCS(=O)(=O)N(C)CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](C#N)C1 1516826631 GSMXYCPLUMDIIX-KGLIPLIRSA-N 425.515 -0.370 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCN(C(C)=O)CC1 1539265201 DMPYEFGRWPPNLK-GOSISDBHSA-N 432.550 -0.583 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)CC=C)CC1 1539432103 XVOMLYIZFYIRHZ-HNNXBMFYSA-N 444.583 -0.756 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1690668859 MCBJOLBFUNCQBQ-UHFFFAOYSA-N 441.496 -0.790 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1760554014 ONHFHCPSVFGJFV-CYBMUJFWSA-N 426.524 -0.041 30 10 IBEE CNC(=O)[C@@H](C)N1C(=O)[C@H](CC(=O)NCCN(C)C)SC1=Nc1ccc(C(N)=O)cc1 751927186 XNSLGLDCNIINDI-DOMZBBRYSA-N 448.549 -0.081 30 10 IBEE CS(=O)(=O)NCCn1c(=C(C#N)C#N)sc(=Cc2cc(-n3ccnc3)cs2)c1=O 783955641 PTSSMJBRAWYMOP-UHFFFAOYSA-N 446.539 -0.267 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(S(C)(=O)=O)CC1 1286776224 KOKFFHREPGUXMV-CQSZACIVSA-N 433.556 -0.190 30 10 IBEE C=C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1301065791 JGFGPNSGDGTCRO-CZUORRHYSA-N 433.556 -0.406 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(O)CCC1)[C@@H]1CCS(=O)(=O)C1 1507623653 VDADEVQGAYCVLN-ZIAGYGMSSA-N 445.567 -0.570 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1507631979 WDIKOBKECJZBBO-IFXJQAMLSA-N 429.506 -0.160 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCNS(=O)(=O)CC)CC1 1539480526 BBFDKBJPDVGKKE-INIZCTEOSA-N 438.554 -0.313 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1cn[nH]c1 1588646695 LWXINDIDKJIEAC-INIZCTEOSA-N 437.526 -0.337 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2C(=O)OC)CC1 1671154530 NRLCJQAFGXFSTQ-UHFFFAOYSA-N 435.911 -0.100 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)CC1 1676785801 ICDWDBCUPKLLKZ-IBGZPJMESA-N 448.505 -0.964 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CCOC)CC1 1690723657 XVFQABOYKIMFGD-OAHLLOKOSA-N 426.543 -0.402 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCC(NC(=O)COC)CC1 1705907398 LMRPKGNBXMGLLP-UHFFFAOYSA-N 433.513 -0.566 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCN(S(C)(=O)=O)CC1 1740989372 KXXSPQRLDNLSAG-UHFFFAOYSA-N 442.567 -0.034 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCOCCCO)[C@H]1CCS(=O)(=O)C1 1748803515 ZSUZZCJAJYZJCV-INIZCTEOSA-N 439.538 -0.460 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1748892704 VMDLXTMWSZBJPG-HNNXBMFYSA-N 443.551 -0.882 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(O)CCOC2)CC1 1760265000 KLIDIVMTCLDZFW-NRFANRHFSA-N 430.509 -0.369 30 10 IBEE CS(=O)(=O)NCCCn1c(-c2cnccn2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1771366506 SKIAWBJMDCGXKF-HNNXBMFYSA-N 431.526 -0.149 30 10 IBEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCNS(N)(=O)=O 2282835808 BNSBDJQDLRGOOX-UHFFFAOYSA-N 425.363 -0.573 30 10 IBEE CC(=O)NCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)SC1=Nc1ccc(C(N)=O)cc1 730144661 PRHGSSPUYDPBPW-MRXNPFEDSA-N 448.549 -0.079 30 10 IBEE C#CCSCCn1c(Cc2ccncc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286508024 NVZYHBKULSFCMD-INIZCTEOSA-N 425.518 -0.223 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC[C@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1358955958 XOZFJGXBAOSFPE-CVEARBPZSA-N 439.538 -0.152 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CC(=O)N(C)CC)CC1 1507733271 RWVOUFNEYINJFD-UHFFFAOYSA-N 429.525 -0.042 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CCOC)C(=O)C1 1508141344 MMNWCOOXWKAPSA-AWEZNQCLSA-N 440.526 -0.875 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(O)CC(OCC)C2)CC1 1539429573 AUOXCPSZVVWHST-LYGPFTKASA-N 440.570 -0.427 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cccn3C)n2CCS(=O)(=O)NC)CC1 1539476518 ZKIYZKTYEFPFNW-UHFFFAOYSA-N 433.538 -0.201 30 10 IBEE C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)NCCOC)CC1 1540858202 LZEKBLRIZKDDKH-OAHLLOKOSA-N 426.543 -0.749 30 10 IBEE N#CC1(C[C@@H](O)CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)CCOCC1 1559639863 FHCKFRFEBJCFER-HZPDHXFCSA-N 435.568 -0.808 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(OC)CCOC1 1587639755 MUCMPUVDZBHYLW-RLFYNMQTSA-N 427.527 -0.126 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2C[C@H]2CC=CCO2)C1 1731013467 CERYXLCGCLZKMP-OAGGEKHMSA-N 438.510 -0.315 30 10 IBEE CCCNC(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1745791812 MDUBKMKXTRAYCM-INIZCTEOSA-N 436.476 -0.510 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](COC)OC 1748892568 RGKJXLNWIUYVEZ-SJORKVTESA-N 439.538 -0.265 30 10 IBEE N#C[C@@H]1CN(C(=O)C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CCN1C1CC1 732706102 FIVFUDFVGOMWNR-QGZVFWFLSA-N 447.517 -0.155 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC[C@H]2COCCO2)CC1 1286472925 XKMZCBPDLRKSFK-HOTGVXAUSA-N 426.543 -0.551 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCNC(=O)C(C)C)CC1 1286490915 WWVISCULKXLMBS-INIZCTEOSA-N 429.525 -0.033 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[S@@](=O)CC)[C@@H]1CCS(=O)(=O)C1 1358962493 QRURFCIBLBMKQJ-VXKZXEGRSA-N 427.552 -0.376 30 10 IBEE C#CCN(c1nnc(C2CC2)n1CCN1CCN(C(C)=O)CC1)[C@H]1CCS(=O)(=O)C1 1539215849 KEVQUMRZMZJZTC-SFHVURJKSA-N 434.566 -0.054 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nn(-c3ccccc3F)c(C)cc2=O)CC1 1558073235 OCACVHVJNVOPLR-UHFFFAOYSA-N 433.465 -0.095 30 10 IBEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C1CC1)[C@H]1CCS(=O)(=O)C1 1588054682 PLBXNSZGXWPCMX-LSDHHAIUSA-N 443.551 -0.427 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1588384775 BASJUCHTPGDOFT-GJZGRUSLSA-N 445.567 -0.495 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc3c(cc2OC)CCCNC3=O)CC1 1655706797 GMLBJSRKLXTIGW-UHFFFAOYSA-N 434.518 -0.573 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCO[C@@]2(CCOC2)C1 1690729359 MYIZAUNIOLUAHF-IBGZPJMESA-N 439.538 -0.003 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc([C@H]3CCC(=O)N3)n2C[C@@]2(O)CCOC2)n1 1740689450 WTPMWUNUYLSXRZ-UTKZUKDTSA-N 443.508 -0.137 30 10 IBEE CCS(=O)(=O)NCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1747442338 BTSROAYXPSPTAG-MRXNPFEDSA-N 444.521 -0.030 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(CC(=O)N(C)C)CC1 1749650235 OHXVHFAOCBSLDT-UHFFFAOYSA-N 432.529 -0.974 30 10 IBEE CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCN([C@H]2CCN(CCCC#N)C2)CC1=O 1857143349 BEGYUKPPYRKBQH-DLBZAZTESA-N 425.555 -0.151 30 10 IBEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CN1CC(O)C1 1870429042 UKKIZNXGSAFLOK-UHFFFAOYSA-N 439.476 -0.295 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 572684841 VNBHUDLEBDYUIS-KBPBESRZSA-N 448.571 -0.685 30 10 IBEE C[C@@H](CC(=O)N(C)CCN1CCCS1(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21 752669521 LFMHDTKAABBPKQ-ZDUSSCGKSA-N 428.536 -0.002 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCOC2)CC1 1300711798 HNVZIPFGRHNBIZ-LSDHHAIUSA-N 438.554 -0.109 30 10 IBEE C=CCO[C@H]1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1301566369 MWGRXSOZQMGRJH-KXBFYZLASA-N 439.538 -0.269 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@]2(COC)OCCc3ccccc32)CC1 1312797837 INRLYNAXHZLSOR-HXUWFJFHSA-N 436.534 -0.104 30 10 IBEE C[C@@H](C(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1)N1CCN(C(=O)OC(C)(C)C)CC1=O 1585138886 NMMIFNVAIFGXJO-NJSLBKSFSA-N 440.522 -0.149 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)OCCOC)n2CCN2CCN(C(C)=O)CC2)CC1 1588752223 QPMDNJNRPZIJCQ-LJQANCHMSA-N 447.584 -0.079 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1705934130 BYWMAQNXGIZBTR-CHWSQXEVSA-N 431.540 -0.547 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@H]1COCCO1 1723953814 WLHKFMGNVFDFIK-BMFZPTHFSA-N 439.542 -0.520 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@H]2CCCO2)C1 1731013315 CAZONWCHHXXOEC-ZNMIVQPWSA-N 426.499 -0.481 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(C)=O)C[C@@H]1C 1740951725 MECRWNXZIPEDOJ-QWHCGFSZSA-N 427.531 -0.753 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)N(C)C 1760464825 QDNXRDPIKSMXID-CYBMUJFWSA-N 436.560 -0.875 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc[nH]2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1760523420 XQIWGMINUNQMLR-UHFFFAOYSA-N 428.497 -0.251 30 10 IBEE CN(C)S(=O)(=O)N1CCCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 812355076 TURSKFPREAKSQS-UHFFFAOYSA-N 429.524 -0.934 30 10 IBEE C#CCN(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)[C@@H]1CCS(=O)(=O)C1 918756722 XNNIZHJQZZCOHK-OAHLLOKOSA-N 439.515 -0.930 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC(CNS(C)(=O)=O)CC1 1301501516 YOMNHKYEUJJSOT-OAHLLOKOSA-N 426.543 -0.150 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)CC1 1644281454 BTFUSJJMDJJESW-KSSFIOAISA-N 425.511 -0.901 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCCc2cnn(C)n2)CC1 1740705627 JUBYTFUKUHTIFA-QGZVFWFLSA-N 439.524 -0.044 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O 1740963786 XFHQOEBUCUTDLT-UONOGXRCSA-N 426.543 -0.040 30 10 IBEE CCOC1CC(O)(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)C1 1296958809 CUMORMIZQUDOJU-CQDIZWNASA-N 425.511 -0.161 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1300489004 YSWSTIKRINVNIA-QFBILLFUSA-N 433.538 -0.628 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1301589211 PFXFTWYSCXWYIC-GJZGRUSLSA-N 447.583 -0.099 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(C)C)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1359327320 YPIGWDMSRVMZFP-UHFFFAOYSA-N 438.554 -0.071 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1cc[nH]n1 1507979479 AKKFLMHIAQIHDX-CQSZACIVSA-N 438.514 -0.614 30 10 IBEE C=CCNC(=O)Cn1c(N2C[C@@H](O)[C@H](CC(=O)OC)C2)nnc1[C@@]1(OCC)CCOC1 1508096724 CNWOQPJQOFAXPE-STXHMFSFSA-N 437.497 -0.407 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](CC)OC)[C@H]1CCS(=O)(=O)C1 1539203484 QTHUBRDWUJVWPI-SOUVJXGZSA-N 447.583 -0.060 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@@H](N2CCN(CC)CC2)C1 1540869447 NHORZLRLOIDWHO-IAGOWNOFSA-N 430.557 -0.252 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccnc(OC3CCOCC3)c2)CC1 1564025441 QHDYTHPKLXAIEG-UHFFFAOYSA-N 437.522 -0.066 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCc1n[nH]c(C)n1)[C@@H]1CCS(=O)(=O)C1 1588029006 BUOQJLFJHQUMSF-CQSZACIVSA-N 434.526 -0.288 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCn2nc(C)nc2C1 1595824189 YEELAJWEEWKDRS-UHFFFAOYSA-N 434.526 -0.079 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H]1CCOC1 1690671031 NPKAWESVPYWWJN-GJZGRUSLSA-N 442.542 -0.614 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)n2)CC1 1740695709 BNLWOAGHYJPWDK-MRXNPFEDSA-N 432.554 -0.303 30 10 IBEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865720971 YUWKVQYKMBXKEY-OAHLLOKOSA-N 442.472 -0.158 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CC(=O)N1CCOCC1 583469104 XCPMYRMLQIFJEH-CQSZACIVSA-N 428.515 -0.908 30 10 IBEE C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1 1286758503 OXXVPLONTOJDOY-CRAIPNDOSA-N 427.527 -0.059 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@](=O)CC 1300579392 URWNAZFQBFUIDE-WVDZOPJMSA-N 441.579 -0.158 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(Cc3ccc(C)cc3)C2=O)CC1 1682221221 LGVNKTZLBBWMCK-SFHVURJKSA-N 433.534 -0.109 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N(C)[C@H](C)[C@H](C)S(C)(=O)=O 1740963785 XFHQOEBUCUTDLT-KGLIPLIRSA-N 426.543 -0.040 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)N[C@@H](CS(=O)(=O)N(C)C)C(F)(F)F)CC1 486919354 JONYPPADVKHXEZ-LBPRGKRZSA-N 429.465 -0.562 30 10 IBEE CN(C)CCNC(=O)C[C@@H]1S/C(=N/CCc2ccccn2)N(Cc2nnn(C)n2)C1=O 783007325 GFRYFGOZFHCMTO-BIDVBJRCSA-N 445.553 -0.284 30 10 IBEE COC[C@@H](C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@H]1CCCO1 837849175 PMGDRDYVYYSKJX-UKRRQHHQSA-N 431.518 -0.524 30 10 IBEE CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1138250290 UQWNVRJRQNENQW-AWEZNQCLSA-N 434.497 -0.218 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCS(=O)(=O)C1 1358948362 ATQKHLNZWGIVBS-KGLIPLIRSA-N 431.540 -0.885 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)NC(C)C)[C@H]1CCS(=O)(=O)C1 1358955154 FTXDTECSCRHBCY-HNNXBMFYSA-N 436.538 -0.335 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1540868663 MZZXFUYCPLUWSA-MRXNPFEDSA-N 426.481 -0.135 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1540869728 VEOFGGDOKJRNNQ-CABCVRRESA-N 431.497 -0.641 30 10 IBEE C#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1 1666541699 AIRAUCZNRHOFGB-INIZCTEOSA-N 432.545 -0.509 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCS(C)(=O)=O 1689852265 DFMXXEBDXFRLLL-KGLIPLIRSA-N 433.556 -0.496 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CCS(=O)(=O)N(C)C)CC1 1740705822 MYNUUTPTBIIXEF-MRXNPFEDSA-N 438.554 -0.361 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2CCCC[C@@H]2C1 1740951965 QUAIADQVORBLKK-LSDHHAIUSA-N 425.559 -0.135 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](COC)OC 1748892565 RGKJXLNWIUYVEZ-DLBZAZTESA-N 439.538 -0.265 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC(S(C)(=O)=O)CC1 1749732403 WFGYCKNROIIPBZ-CQSZACIVSA-N 445.567 -0.157 30 10 IBEE CN(CC#CCN(C)C1CCN(S(C)(=O)=O)CC1)C1CCN(S(C)(=O)=O)CC1 472582442 RFTYUNXFKXWVIP-UHFFFAOYSA-N 434.628 -0.299 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NC)cc(Cl)c2C)CC1 1194097320 QIIBMRMVTLGTRP-UHFFFAOYSA-N 448.954 -0.218 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1 1507671468 LHZATBILMGLKKH-KRWDZBQOSA-N 431.522 -0.144 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)CC1 1561870726 RVGAKBPCRVTCGO-UHFFFAOYSA-N 426.520 -0.310 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCNS(=O)(=O)CC 1589150930 OBNOKTXRGBQSGO-CZUORRHYSA-N 432.572 -0.180 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCC1)[C@H]1CCS(=O)(=O)C1 1748816957 BMIXYKYBMQIYOB-GJZGRUSLSA-N 442.563 -0.278 30 10 IBEE N#C[C@@H]1CN(c2nnc(Cc3cccnc3)n2CC2(O)CCS(=O)(=O)CC2)CCO1 1750387789 BHTIDXPKZJUYJE-MRXNPFEDSA-N 432.506 -0.068 30 10 IBEE C[C@H](CC(=O)NC[C@]12COCCN1C(=O)COC2)/N=C1/NS(=O)(=O)c2ccccc21 1171788037 ONLZOFRZDYZCFS-BFUOFWGJSA-N 436.490 -0.752 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@]2(C)C[C@H](O)CN2C(=O)OC(C)(C)C)CC1 1302924673 QPMPLBMSUUIOKF-KSSFIOAISA-N 430.527 -0.641 30 10 IBEE C=CCN1CC[C@H](N(C)C(=O)CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1=O 1448511741 BNMOOJZRCLJVKJ-HNNXBMFYSA-N 429.520 -0.386 30 10 IBEE CS(=O)(=O)CCOCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1 1555809870 SNDYVWCBYVTARO-XJKSGUPXSA-N 449.530 -0.317 30 10 IBEE C#CC[C@@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)OC 1556970629 CPECHUQQNGQMLB-QGZVFWFLSA-N 435.502 -0.019 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnccn3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1690120335 QZEGAOQOWNEGQH-MRXNPFEDSA-N 430.538 -0.086 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(CC)c1 1722384214 OJHXAAJKOWDJLT-QGZVFWFLSA-N 431.522 -0.052 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2CCOC[C@@H]2C1 549275181 XQRSISYVYWRHRG-HOTGVXAUSA-N 426.543 -0.292 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1286508573 IODYVWJUOHSRRS-CYBMUJFWSA-N 435.597 -0.468 30 10 IBEE C#CCN(c1nnc(C(=O)NC(CC)CC)n1CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 1300479603 QDVGADCZPMICPI-OAHLLOKOSA-N 438.554 -0.041 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCS(=O)(=O)C1 1300653352 KMLJQIDLMDTLJR-CABCVRRESA-N 447.583 -0.201 30 10 IBEE C#CC1(O)CCN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)CC1 1301219491 LDYKYELHWYYKLG-INIZCTEOSA-N 428.532 -0.245 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](COC)O[C@H](C)C1 1301478682 OAPWAIUXBDLRJZ-RDBSUJKOSA-N 430.531 -0.569 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1301501700 ZUKPDCATEMJGHM-AWEZNQCLSA-N 431.497 -0.989 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(OC)c2)c(=O)n1CCN1CCOCC1 1335700829 VITQQAWLEJGHEU-UHFFFAOYSA-N 446.504 -0.361 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1 1595545366 WHICGWQUNLKGJC-XCLFUZPHSA-N 431.497 -0.101 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCn1ccnn1)[C@H]1CCS(=O)(=O)C1 1722365023 BSOZWUVNCHVHOK-LSDHHAIUSA-N 432.510 -0.462 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H](C)N2CCOCC2)CC1 1722438068 SFTBEGMDILTZGS-MSOLQXFVSA-N 436.582 -0.344 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC[S@@](=O)CC)[C@@H]1CCS(=O)(=O)C1 1748802841 SHGHPDQYNJHQBJ-JMGYQRAPSA-N 441.579 -0.091 30 10 IBEE N#Cc1ccc(OCc2nnc(N3CC[C@H](C(N)=O)C3)n2CC(=O)N2CCOCC2)cc1 1770738013 BOOSCTUEEOPREL-INIZCTEOSA-N 439.476 -0.101 30 10 IBEE N#CCS(=O)(=O)N1CC[C@H](N2CCN(C(=O)[C@H]3CCc4ccccc4O3)C(=O)C2)C1 1856854343 DGJHCZRFDFCZSS-FUHWJXTLSA-N 432.502 -0.021 30 10 IBEE CCOC(=O)C=c1sc(=Cc2nc(C#N)cs2)c(=O)n1CC(=O)N1CCOCC1 516520481 PVBKRNLGMJZUBP-UHFFFAOYSA-N 434.499 -0.731 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cc(F)ccc2OC)c(=O)n1CCN1CCOCC1 567006528 UCNAVXSRPWKFPN-UHFFFAOYSA-N 446.504 -0.361 30 10 IBEE N#CCS(=O)(=O)c1ccc(F)c(C(=O)N[C@@H]2CC(=O)N(CCN3CCOCC3)C2)c1 1618476188 PHXMEKXGTHSBDU-CQSZACIVSA-N 438.481 -0.214 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)CC1 1636480055 KBDOAXQRTYSAPT-QGZVFWFLSA-N 436.509 -0.172 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](c2cnn(C)c2)C1 1722690581 LROAMMZDIFIPKA-ZIAGYGMSSA-N 436.542 -0.082 30 10 IBEE C=CCNC(=O)Cn1c(N2CCO[C@H](C(=O)NC)C2)nnc1[C@@]1(OC(C)C)CCOC1 1749681604 FECYZJLWRXKWTE-MGPUTAFESA-N 436.513 -0.428 30 10 IBEE Cc1ccc(Cn2c([C@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)c(=O)n1C 1761780403 FJGJFQVGHXRQOE-DZGCQCFKSA-N 435.510 -0.328 30 10 IBEE C[C@H]1OC(=O)C2=C1CS[C@H](CNC(=O)/C(=N/OCC(=O)O)c1csc(=N)[nH]1)N2 504702747 VGFXYCFOQOJNFI-ZAKQFHCRSA-N 427.464 -0.661 30 10 IBEE in-vitro C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCCS1(=O)=O 1300509882 YFWAULHQRYBGTE-LSDHHAIUSA-N 427.552 -0.072 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1358994477 OFCATSPXRHESBQ-QGZVFWFLSA-N 448.549 -0.400 30 10 IBEE CC(=O)N1CCN(c2nnc([C@@H]3CCOC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1359390889 MDZBEUDIIUQBKD-KIJUOZEOSA-N 429.481 -0.023 30 10 IBEE CCc1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1546536747 WMMYWXSMSJKFOX-FMQUCBEESA-N 442.524 -0.233 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(S(=O)(=O)NCC)cc2)CC1 1564295273 GCYCVWHNIGLENW-UHFFFAOYSA-N 443.551 -0.720 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)CC1 1588199376 NFSUULAHEWVEIF-UHFFFAOYSA-N 442.563 -0.059 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCc2nccnc2C)CC1 1722432096 VXFNBHVZKZDLEM-INIZCTEOSA-N 432.554 -0.015 30 10 IBEE Cc1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1726399448 BLPDURJOZYHOPQ-NXDJFEHLSA-N 442.524 -0.144 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)CC 1300579613 XRZQABMMKQQONN-INIZCTEOSA-N 436.538 -0.448 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)CC1 1310146002 KVTUDYMFBDKTGE-UHFFFAOYSA-N 434.478 -0.645 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)OC)CC1 1508132098 UXAHIYPWANBTPU-UHFFFAOYSA-N 428.515 -0.095 30 10 IBEE CN(CCN(C)C(=O)Cn1cc(C#N)c(O)nc1=O)CCN1C(=O)c2ccccc2C1=O 1625506107 VMIHTIVEZSMNIP-UHFFFAOYSA-N 438.444 -0.493 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C)C1=O 1690019870 SXPWGXBNNDVDDM-HNAYVOBHSA-N 434.522 -0.838 30 10 IBEE C[C@@H]1CN(c2nnc([C@H]3CCOC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC(=O)N1C 1693799416 AKKQVBORAAWHQV-BAEHRGANSA-N 429.481 -0.025 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1740688842 KJZLIARRDFGDQR-MRXNPFEDSA-N 437.570 -0.547 30 10 IBEE Cn1cc(C(=O)N2CC(NC(=O)OC(C)(C)C)(C(N)=O)C2)nc1B1OC(C)(C)C(C)(C)O1 2267500200 FHHJOJPUKWKARV-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H](C)N2CCOCC2)CC1 1286490688 OXEFINLNVBQNBF-AEFFLSMTSA-N 443.552 -0.084 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccc(OC)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301483249 LWCDNDNJYWLULE-OAHLLOKOSA-N 439.476 -0.597 30 10 IBEE C=CCn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)nn1 1531110236 QQHRVMDFJHYSBY-UHFFFAOYSA-N 432.462 -0.058 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NCCC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 1544036310 AHGZAIAILVPJFY-GFCCVEGCSA-N 449.576 -0.436 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)N1CCOCC1 1740709278 LNBFFQKCHMUYHB-CQSZACIVSA-N 444.583 -0.450 30 10 IBEE C=CCS(=O)(=O)CCn1c(Cc2cccnc2)nnc1N1CCO[C@@H](C(=O)NC)C1 1760556865 RZPFIZLERQFMBT-MRXNPFEDSA-N 434.522 -0.184 30 10 IBEE C=Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@@H]3CCCO3)c2=O)cn1 772278018 JVWDHZCHGZZOKV-INIZCTEOSA-N 441.513 -0.252 30 10 IBEE C#CCn1ccc(CN(CCOC)CC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1 789323011 UVQTTWOMIKQHLG-IBGZPJMESA-N 437.566 -0.704 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cnc(C)s2)c(=O)n1CCN1CCOCC1 917770124 XRZBCYFXMJYOMB-UHFFFAOYSA-N 445.570 -0.188 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC=C 1286429484 BSEGKHDMMKIWQU-MRXNPFEDSA-N 434.522 -0.624 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCCO2)nnc1N1CCN(S(C)(=O)=O)CC1 1286825395 QMPNSLLAJUZDJT-CQSZACIVSA-N 433.556 -0.188 30 10 IBEE C#CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)[C@H]1CCS(=O)(=O)C1 1318284973 OIJWBUAPMJKIFU-AWEZNQCLSA-N 429.520 -0.692 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCNC(=O)C(C)C)CC1 1588741658 GKRFLRPRYPEVBZ-OAHLLOKOSA-N 425.559 -0.584 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(C(=O)OC)CC1 1690670945 MJJQSUSSMNUOCY-AWEZNQCLSA-N 425.511 -0.128 30 10 IBEE C=CCS(=O)(=O)CCn1c(Cc2ccncc2)nnc1N1CCO[C@H](C(=O)NC)C1 1740992558 JAQSWUOTBUHXKB-INIZCTEOSA-N 434.522 -0.184 30 10 IBEE Cc1nnc(N2CCN(C(=O)N3CCOCC3)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1742831185 PMHUYOLNVAHJEB-ZCXUNETKSA-N 444.496 -0.313 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1760553949 MWIYIWAKULEMCQ-HNNXBMFYSA-N 434.526 -0.165 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCN1CCOCC1 514329066 WJPMQZSHIYJDAF-UHFFFAOYSA-N 427.530 -0.334 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc(C)cc2)[C@H](C)O)CC1 543716170 FYYXMCKKQAJBHH-QFBILLFUSA-N 438.550 -0.531 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2Cc3nnc(C)n3C[C@H]2C(=O)N(C)C)cc1 1158978515 JRZPZPBJDOQQCX-INIZCTEOSA-N 430.490 -0.389 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCn2cc(Br)ccc2=O)CC1 1229283177 LBSSTEGXUSICGU-UHFFFAOYSA-N 446.327 -0.594 30 10 IBEE N#C[C@@H](C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)c1nc(O)c2ccccc2n1 1319877411 CJOGARDDWSAKTN-KRWDZBQOSA-N 438.488 -0.012 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H]1CC[C@H](CO)O1)[C@H]1CCS(=O)(=O)C1 1358954904 AGIKBVUVNPHFIV-HRCADAONSA-N 439.538 -0.417 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCn2cncn2)CC1 1507739110 MUUUNEJHWATKEJ-MRXNPFEDSA-N 446.537 -0.562 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNC(=O)c2ccc(Cl)cc2)CC1 1682319484 QMHLJYXLKCHAKP-UHFFFAOYSA-N 427.914 -0.135 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCNC(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 1705559253 VZPXNPGNRWAISK-HNNXBMFYSA-N 436.538 -0.431 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(=O)C(C)C 1748790808 MSFGKIBEVCXBNP-OAHLLOKOSA-N 426.543 -0.157 30 10 IBEE C#CC1(O)CN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccc(Cl)cc2)C1 1653281211 AQSGKYHSZNWSDZ-AWEZNQCLSA-N 434.923 -0.372 30 10 IBEE CC(C)O[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCCNS(C)(=O)=O)CCOC1 1706680946 VOXLBWGCRAXELI-CRAIPNDOSA-N 442.542 -0.013 30 10 IBEE C=CCCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740858335 OPLNFLJJUUOBDO-KGLIPLIRSA-N 439.542 -0.608 30 10 IBEE C=CCN1C[C@H](C(=O)N2C[C@H](CN3CCN(S(=O)(=O)C4CC4)CC3)CC2=O)CC1=O 1854322178 VJPCMTOTQQEHJS-JKSUJKDBSA-N 438.550 -0.494 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)OCC)CC1 1286779008 GHXKOLARNJYBLI-ZDUSSCGKSA-N 443.530 -0.531 30 10 IBEE C#CCN1CCN(c2nnc(-c3cccn3C)n2CC2(O)CCS(=O)(=O)CC2)CC1 1507725707 ZFDWEZCFIPWYSZ-UHFFFAOYSA-N 432.550 -0.022 30 10 IBEE COCCN1C[C@@H](Cn2c(CN3CCCC3=O)nnc2N2CCO[C@@H](C#N)C2)CC1=O 1619930135 CLGDPDLVGNWLDM-HOTGVXAUSA-N 431.497 -0.376 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCOCC)CC1 1722437709 PHKKFBKJEWTYPC-INIZCTEOSA-N 426.543 -0.597 30 10 IBEE CC(=O)N1CCN(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@@H](C)C#N)CC1 1722796792 CQKSKJAWUTUOCJ-RDJZCZTQSA-N 437.570 -0.060 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(C)(C)C(=O)NC)CC1 1740691208 XEDYJLXDIUIWRL-CQSZACIVSA-N 425.559 -0.584 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CC)CCS(C)(=O)=O 1748751708 KZWOTYJBIBJCNM-OAHLLOKOSA-N 447.583 -0.105 30 10 IBEE C#C[C@H]1COCCN1CC(=O)N(CCOC)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1460224003 UIZIKSKOAMTBSD-KRWDZBQOSA-N 441.488 -0.107 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](CC)OC)[C@@H]1CCS(=O)(=O)C1 1539203483 QTHUBRDWUJVWPI-RRFJBIMHSA-N 447.583 -0.060 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCC(S(=O)(=O)N3CCCCC3)CC2)C1=O 1635661897 ZHXNRXGOTYKBIZ-UHFFFAOYSA-N 426.495 -0.230 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC[S@@](=O)CC)[C@@H]1CCS(=O)(=O)C1 1760191527 IZSJDADBHYMFEW-JMGYQRAPSA-N 441.579 -0.204 30 10 IBEE C#CCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)[C@H]1CCS(=O)(=O)C1 729330995 LDQAZEFSDVIISZ-AWEZNQCLSA-N 446.572 -0.040 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)CC1 1136632870 QPLGBIHQEHHUNR-UYAOXDASSA-N 444.507 -0.386 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1300487896 NCGAWAOYSJZSJL-HNAYVOBHSA-N 431.522 -0.216 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(CCOC)c1 1358948507 DQYNYIIPIVNUPE-INIZCTEOSA-N 437.526 -0.428 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCC(C(=O)NC)CC1 1359334724 OQODLUOWLZKBNE-UHFFFAOYSA-N 438.554 -0.036 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)CNc2ccc(S(N)(=O)=O)cc2F)CC1 1443353608 GFPXNOYKXLJYDI-UHFFFAOYSA-N 425.486 -0.831 30 10 IBEE Cc1nnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1511882966 IENKYVVGBPQFTG-JHHGQVAESA-N 429.481 -0.059 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCS(=O)(=O)CCc2ccccc2)CC1 1564643251 WNDRMMDEYXFQTH-UHFFFAOYSA-N 442.563 -0.561 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CS(=O)(=O)CCCc2ccccc2)CC1 1644282061 RJJVKLQJWSNXEG-UHFFFAOYSA-N 427.548 -0.354 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(CC)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1705902201 IZYDYNGHJCKVIA-QGZVFWFLSA-N 437.504 -0.043 30 10 IBEE CCc1nnc(N2CCN3C(=O)N(CC)C(=O)[C@@H]3C2)n1CCN/C(O)=C1/N=CC=CC1=O 1727619676 LLDBFXHHEUXLHV-WPCFGXOUSA-N 442.480 -0.160 30 10 IBEE COC(=O)CC1(NCC(=O)N2CCN([C@H](C#N)C(C)C)CC2)CCS(=O)(=O)CC1 439268763 FDVRCJCFYNAWAY-MRXNPFEDSA-N 428.555 -0.221 30 10 IBEE Cc1ccc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CCN3CCOCC3)c2=O)nc1 474364313 VVNURQIIJDPKDL-UHFFFAOYSA-N 441.557 -0.027 30 10 IBEE COC[C@@H](C)NC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@H]1CCCO1 505701795 ZUNJCMPCLHAAIB-HUUCEWRRSA-N 445.545 -0.215 30 10 IBEE COc1ccc(CNC(=O)C(=O)Nc2cnn(CC(=O)N3CCOCC3)c2)cc1C#N 747494762 DPLBQGYMXQHQJR-UHFFFAOYSA-N 426.433 -0.123 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1300631561 SOQRBBUSVHIQIU-CQSZACIVSA-N 430.552 -0.421 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(CC)CC)n2CCS(=O)(=O)NC)CC1 1359028575 WXHRRGUAEHBJDT-UHFFFAOYSA-N 425.559 -0.499 30 10 IBEE CNC(=O)[C@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC(=O)N2)CCO1 1517543499 GNFWXCWCRLEKEI-NVXWUHKLSA-N 439.476 -0.041 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCN(c3cc(CC)ncn3)C2)CC1 1631274296 LEBVZFPUDBBIFU-QGZVFWFLSA-N 435.554 -0.197 30 10 IBEE C#CCN(C(=O)N[C@@H]1CCS(=O)(=O)C2(CC(C(=O)OC)C2)C1)[C@H]1CCS(=O)(=O)C1 1685597687 LIICKTUMTDTOPT-DGSCNEQVSA-N 446.547 -0.283 30 10 IBEE CN1C[C@@H]2CN(c3nnc(-c4ccc(C#N)cc4)n3CCNS(C)(=O)=O)CCN2C1=O 1696875627 DISSPSOOUFPGNM-MRXNPFEDSA-N 444.521 -0.078 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](C(=O)NC)C1 1300409642 IZYSQJKCPRPALM-CVEARBPZSA-N 438.554 -0.013 30 10 IBEE C#CCN(C(=O)Cc1c(C)nn(-c2cncc3nnnn23)c1C)[C@H]1CCS(=O)(=O)C1 1320027184 JMZGBVKXBMKZNK-AWEZNQCLSA-N 428.478 -0.487 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1359300645 HGJAQCJSXRSWKZ-ZIAGYGMSSA-N 437.526 -0.962 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)N=[S@](=O)(c2ccccc2)N(C)C)CC1 1663954939 LUEVJZXOKIVVAY-HHHXNRCGSA-N 427.552 -0.398 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N([C@H]3C[C@H]3c3ccccc3)C2)CC1 1679419831 BACUSFCJBNUYTP-QYZOEREBSA-N 445.545 -0.062 30 10 IBEE C=CCNC(=O)Cn1c(N2CC[C@H](S(C)(=O)=O)C2)nnc1[C@]1(OCC)CCOC1 1722704209 QMHMLRYFMQVUPN-KSSFIOAISA-N 427.527 -0.144 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N(C)C)CCOCC1 1740610439 ALPSITZUIMQWQY-MRXNPFEDSA-N 440.570 -0.209 30 10 IBEE CCS(=O)(=O)NCCCn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](C#N)C1 1766721759 GOUZXVFIAISYSA-AWEZNQCLSA-N 425.515 -0.541 30 10 IBEE C#CCOC1CN(C(=O)CN(C)C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1 1892227580 LGSDXIOAQZMQIR-UHFFFAOYSA-N 435.502 -0.360 30 10 IBEE C=CCNC(=O)CN1CCN([C@H](C)C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC1 27903000 WSKREMQXHCIJIG-JKSUJKDBSA-N 437.566 -0.181 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2)[C@H]1CCS(=O)(=O)C1 757904523 NTGGGOCWMZQQAQ-AWEZNQCLSA-N 442.515 -0.225 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCOCCN(C)C)[C@@H]1CCS(=O)(=O)C1 1507630891 JJQKDGGUYVUPAP-MRXNPFEDSA-N 433.538 -0.060 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1539517409 NEGFYGPAPDUCEM-ZIAGYGMSSA-N 442.567 -0.711 30 10 IBEE COCCN1C[C@H](Cn2c(CN3CCCC3=O)nnc2N2CCO[C@H](C#N)C2)CC1=O 1619930136 CLGDPDLVGNWLDM-HZPDHXFCSA-N 431.497 -0.376 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2[C@@H]3CN(C(=O)OC(C)(C)C)C[C@@H]32)CC1 1635718627 VALZCRAZPSPWEL-FICVDOATSA-N 427.527 -0.354 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@]1(O)CCO[C@H]1C)[C@@H]1CCS(=O)(=O)C1 1689988051 IAKQFBCFWGBKCS-QMTMVMCOSA-N 432.506 -0.098 30 10 IBEE O=C1C=CC=N/C1=C(\O)NCCn1c(CN2CCCC2=O)nnc1N1CCS(=O)CC1 1731218665 LQAYTBKYPLLBJY-ZCXUNETKSA-N 447.521 -0.504 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)N(C)C)CC1 1740696395 SWSAGTLWZAYIHJ-SJORKVTESA-N 439.586 -0.684 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCN(C)C2)CC1 1760270794 AIOJSRRAUJFVNI-JOCHJYFZSA-N 443.552 -0.567 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)NC)CC1 1760275129 QIKXAFQYCLFYGC-ZDUSSCGKSA-N 429.572 -0.284 30 10 IBEE COc1cc(C)nc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(N)=O)c2=O)c1 538495442 FHMQJXKGOVWZOT-UHFFFAOYSA-N 427.486 -0.767 30 10 IBEE C=Cn1cc(C=c2sc(=C(C#N)C(=O)NCCC)n(CCN3CCOCC3)c2=O)cn1 772276358 CNKYZEZFUFBHGC-UHFFFAOYSA-N 442.545 -0.432 30 10 IBEE CNC(=O)[C@@H]1CN(c2nnc(CC(C)C)n2CCN/C(O)=C2/N=CC=CC2=O)CCO1 1517547939 SYLAHYGCKPBDGE-DXQAYGFFSA-N 431.497 -0.046 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)N(C)CC)[C@H]1CCS(=O)(=O)C1 1539201048 VBVAQIVQWURACK-HNNXBMFYSA-N 436.538 -0.381 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H](C)C(=O)NC 1722333313 VGWYCHKQNSQWMR-HUUCEWRRSA-N 426.543 -0.157 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC[C@@H]1NC(=O)NC1=O 1722428738 JYDAYOVUHHBRSK-KBPBESRZSA-N 438.510 -0.746 30 10 IBEE CC(=O)NCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N 1741116583 NIUYMCPADJBVHY-HIFRSBDPSA-N 427.531 -0.124 30 10 IBEE C=C(C)COCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(=O)NC)C1 1749213902 ROZQMNRGVMIZRP-ZIAGYGMSSA-N 430.531 -0.568 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O 1749669628 MGLVXFDCPQOVIP-BFHYXJOUSA-N 447.583 -0.260 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCN(CC)S(C)(=O)=O 1760205894 MGWMCIPJSILTRF-MRXNPFEDSA-N 441.579 -0.075 30 10 IBEE COc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)c1 254513930 NXJFOGLJJYVYRV-LSCFUAHRSA-N 432.393 -0.696 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)o2)CC1 642134320 WKZTYYJYMPGKMZ-UHFFFAOYSA-N 426.495 -0.640 30 10 IBEE CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)C/N=C2/NS(=O)(=O)c3ccccc32)C1 805250217 PHVXHBYBSXEGBD-GFCCVEGCSA-N 429.524 -0.888 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)CN2C(=O)C(F)(F)c3cc([N+](=O)[O-])ccc32)CC1 1140133202 WGEOSDRZQWNVIV-UHFFFAOYSA-N 435.387 -0.073 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)CS(=O)(=O)c2ccc(F)cc2)CC1 1175514721 FTQUPJGBPDNPCS-CQSZACIVSA-N 431.511 -0.153 30 10 IBEE N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3CCOC[C@@]3(CO)C2)CC1 1308110410 JUGMEGYGCPTRQD-UNMCSNQZSA-N 431.512 -0.087 30 10 IBEE CCN(CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](C#N)C1)S(C)(=O)=O 1313799613 DYXPCOKGOIRTMB-KGLIPLIRSA-N 425.515 -0.370 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2nncn2C)CC1 1359041185 PGCIXDNXODXARY-CYBMUJFWSA-N 449.541 -0.969 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1593635961 DFGYAHBRYQULLJ-ZIAGYGMSSA-N 433.556 -0.190 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC(N)=O 1690175302 UKLPESPWYIYNQS-KGLIPLIRSA-N 444.583 -0.323 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1740627048 OEWUXZMOZNEBAL-PMPSAXMXSA-N 442.563 -0.014 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCO[C@@H]1C)[C@@H]1CCS(=O)(=O)C1 1760187000 BZZNPIRTOVQSCX-IDHHARJASA-N 434.522 -0.155 30 10 IBEE Cn1cc(C(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)n1 2267127354 IRTZOXWZOGDVFP-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE N#Cc1ccc(S(=O)(=O)NCC(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)cc1 567656062 MUGHCYBREQNBRZ-UHFFFAOYSA-N 426.520 -0.091 30 10 IBEE N#CCC(=O)N1CCN(C(=O)[C@H]2CCC[C@@H](C(=O)N3CCN(C(=O)CC#N)CC3)C2)CC1 588809903 JYRWUKZSPZFJSL-HDICACEKSA-N 442.520 -0.038 30 10 IBEE COC[C@H](F)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1301055299 YTLZNVUNVBNNNF-CVEARBPZSA-N 427.440 -0.052 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCN1CCOCC1 1595550937 JYTOBQGWXFZRAH-HNNXBMFYSA-N 426.543 -0.749 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(C(=O)COC)CC1 1690722487 LETRTOHLXKERJC-UHFFFAOYSA-N 435.510 -0.369 30 10 IBEE COC[C@@H](F)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1697776850 LJZZNQBPDBMRSQ-HOTGVXAUSA-N 427.440 -0.052 30 10 IBEE C#CCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1748751570 IWJHBGQJEZMWOC-MRXNPFEDSA-N 434.566 -0.006 30 10 IBEE O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC#CCN1CCCC1 1890713410 DGAGINKGDCIZTR-UHFFFAOYSA-N 448.545 -0.347 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2cnc3c(c2CC)c(=O)n(C)c(=O)n3C)CC1 513811280 PFWAHLSEJVLFRI-UHFFFAOYSA-N 428.493 -0.745 30 10 IBEE C#CCN(CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 744398940 UCLOYFDFTANMCB-ZACQAIPSSA-N 432.564 -0.697 30 10 IBEE Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@@H]3CCCO3)c2=O)cn1 837846791 PFSDPQSPTUTKEP-HNNXBMFYSA-N 429.502 -0.816 30 10 IBEE C#CCCCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1300336273 BKXMLGIZQIAUDK-UHFFFAOYSA-N 428.501 -0.445 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc2n1CCC2 1507651754 BLJYSRFFBURHEJ-OAHLLOKOSA-N 444.521 -0.730 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCC[C@H](C(=O)NC)C1 1508130496 IIRYBUWIGPIUJT-AWEZNQCLSA-N 426.543 -0.021 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@]2(CCC(=O)N2)C1 1508143823 OEEOTXSWYZYGJQ-LJQANCHMSA-N 436.538 -0.140 30 10 IBEE CC[S@](=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1552414787 DEKDFWYKCOKLJQ-MKTHODDLSA-N 441.517 -0.268 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2C[C@@H]2CCCOC2)C1 1712706148 GOEITXUCTNWUDF-XHSDSOJGSA-N 440.526 -0.234 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2CCCC[C@@H]2C1 1740951964 QUAIADQVORBLKK-HUUCEWRRSA-N 425.559 -0.135 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCc1n[nH]c(C)n1)[C@@H]1CCS(=O)(=O)C1 1748812361 UBLFDQWCRIKJEX-OAHLLOKOSA-N 429.510 -0.025 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCOC1)[C@@H]1CCS(=O)(=O)C1 1760182739 LOUHASOJMYDEDA-SOUVJXGZSA-N 445.567 -0.449 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)CC1 1302921337 DBRWPKWTNYULAH-UHFFFAOYSA-N 448.954 -0.184 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cccnn2)CC1 1508139523 BSGWGDSGSXDUNF-OAHLLOKOSA-N 446.537 -0.053 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H](NS(=O)(=O)c2cccs2)[C@@H](C)O)CC1 1542894731 KBCIQLJOZPHTOB-RHSMWYFYSA-N 442.563 -0.941 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2CC2(O)CCC2)C1 1698312475 IATTWUKRMZCDMY-XJKSGUPXSA-N 428.490 -0.032 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC2CC2)CC1 1705524382 KYJMEAPVNHQAJF-OAHLLOKOSA-N 437.570 -0.298 30 10 IBEE COCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1749674834 XTXBRCHDEXQAOJ-CABCVRRESA-N 428.515 -0.234 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)CC1 680937953 DLVGUMKDDQKNJL-ROUUACIJSA-N 442.582 -0.899 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)OCCOC)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1286780148 MMFGPDACHJKQIG-AWEZNQCLSA-N 449.512 -0.175 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N(C)C 1300671657 MBYSTCWLCPHIHW-CVEARBPZSA-N 428.559 -0.353 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N[C@@H](C)CC)CC1 1359029463 YNOVHSVOISCNAA-JKSUJKDBSA-N 439.586 -0.052 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCc1cn[nH]c1)[C@@H]1CCS(=O)(=O)C1 1588069272 KTVUCKGLWGXGQT-MRXNPFEDSA-N 431.522 -0.007 30 10 IBEE CCOC(=O)CON=C(C(=O)N1CCN(C(=O)N2CCN(C)CC2)CC1)c1cc[nH]n1 1632820413 OTKLOLYFSCRYNS-UHFFFAOYSA-N 435.485 -0.795 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(-n3cnc(N(C)C)n3)c2)CC1 1676616317 CIRFZFJDSVROAR-UHFFFAOYSA-N 432.510 -0.050 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC1([S@](C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1705565890 KIUIPYGOEGDGEK-VSGRFQRGSA-N 439.563 -0.233 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1705895212 YCMRYEHNHDPZIH-UHFFFAOYSA-N 447.540 -0.206 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cnccn2)CC1 1760522461 UGDHKCWMFAJODY-OAHLLOKOSA-N 446.537 -0.401 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(Cc2cnn(C)c2)CC1 1772566616 LRSNSYIJOHXBLG-KRWDZBQOSA-N 441.540 -0.023 30 10 IBEE C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@H]2CCCN(CCO)C2=O)cc1 442302527 VUFJPRBOXAAUOH-INIZCTEOSA-N 438.506 -0.469 30 10 IBEE C=CCNC(=O)CN1CCN(c2cc(N3CCN(CC(=O)NCC=C)CC3)ncn2)CC1 475454438 XRINFEIOBVLXLZ-UHFFFAOYSA-N 442.568 -0.675 30 10 IBEE C#CCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2c(Br)cnn2C)c1=O 782784339 TWIOXZFYOKWVSC-UHFFFAOYSA-N 432.303 -0.179 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2cnnn2C2CN(C(=O)OC(C)(C)C)C2)CC1 1565590119 NLWLBZGPHXUJQE-UHFFFAOYSA-N 445.524 -0.033 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NCC)CC1 1587808702 VOUBGBIZUFOVIO-OAHLLOKOSA-N 425.559 -0.440 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1CCNS(=O)(=O)CC 1589150931 OBNOKTXRGBQSGO-XJKSGUPXSA-N 432.572 -0.180 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC2CCOCC2)C1 1620171448 BEWYEKTVHCWJOS-JKSUJKDBSA-N 440.526 -0.234 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2c(Br)nc3n2CCOC3)CC1 1636479430 AGYGSRMEMLDPRW-UHFFFAOYSA-N 432.300 -0.599 30 10 IBEE N#Cc1cn(CCC(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)c(=O)nc1O 1636579685 RPBZZJLUAWQXPQ-ZWKOTPCHSA-N 436.472 -0.074 30 10 IBEE CO[C@@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1729842521 MTAQVEMFWIHUIK-GOEBONIOSA-N 439.476 -0.089 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CC(OCC)C1 1748670595 ARNQWNYPCUYSGQ-UYFTZEKXSA-N 441.554 -0.001 30 10 IBEE C=CCN(C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1CCCOC)[C@H]1CCN(C)C1=O 1849243747 NYPLKILKJYAEJX-HNNXBMFYSA-N 431.493 -0.066 30 10 IBEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1 2267182175 CGEHDTWQRPMFGD-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(CCNC(=O)OC)s2)CC1 788045046 ACELZQKHSIEFOO-UHFFFAOYSA-N 428.536 -0.298 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 1292654486 HDAUOMKJOQHHRR-QZTJIDSGSA-N 440.543 -0.289 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CC(C)C)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1300727325 WQDAMBIFSXXDQJ-HXUWFJFHSA-N 437.566 -0.008 30 10 IBEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C(=O)NC)C1 1301223543 XSOBMTZYRJRGGF-GJZGRUSLSA-N 442.542 -0.472 30 10 IBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCO[C@]2(CCS(=O)(=O)C2)C1 1452261152 SJASGXHOKYPAJS-CXAGYDPISA-N 427.504 -0.359 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1507632342 ZHJLOLUTCJQILF-CYBMUJFWSA-N 426.524 -0.551 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCOC[C@H]1OC 1587990118 SLCWMSNTBSUDJJ-HRCADAONSA-N 427.527 -0.268 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCOC2(CCOCC2)C1 1722690080 FFGABPGBIFEMDU-AWEZNQCLSA-N 442.542 -0.424 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1740960362 QBHXALPBOMWUMT-MRXNPFEDSA-N 431.541 -0.125 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2255698401 PPPDZMWKPOKQHF-RYUDHWBXSA-N 437.306 -0.176 30 10 IBEE Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(-c2ccccc2C#N)c1=O 515663747 LNHUOIGGFKMRBI-UHFFFAOYSA-N 446.492 -0.134 30 10 IBEE C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1286592498 IOAMVERUNMTDTC-OAHLLOKOSA-N 438.554 -0.071 30 10 IBEE C#CCN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1539342892 BHGYZCNTAOGDHS-CYBMUJFWSA-N 433.556 -0.713 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@](C)(O)CC)[C@@H]1CCS(=O)(=O)C1 1705566439 NMVOLWFTGWUTKT-RKVPGOIHSA-N 444.579 -0.032 30 10 IBEE C#CCN(C(=O)NCCC(=O)N1CCN(c2ccccn2)CC1)[C@@H]1CCS(=O)(=O)C1 774187494 OLRLWBMABNDPHZ-QGZVFWFLSA-N 433.534 -0.048 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1540861784 GQRUMQMSHYPBFY-AWEZNQCLSA-N 439.542 -0.714 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1540871528 NRSWDPBGSVQWOQ-CQSZACIVSA-N 426.543 -0.056 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C(=O)OC)c(C(=O)OC)c2)CC1 1669555035 VLGGPUOSFBGLRD-UHFFFAOYSA-N 438.462 -0.123 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1689852455 FMNWDSFCVMYQBI-UONOGXRCSA-N 448.571 -0.992 30 10 IBEE C#CCN(c1nnc([C@@]2(OCC)CCOC2)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1689982567 QEXYRTKFPKCJRS-HNAYVOBHSA-N 439.538 -0.307 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCCc1cnn(C)n1)[C@H]1CCS(=O)(=O)C1 1705559213 UNQPXHCANPPVOI-INIZCTEOSA-N 448.553 -0.196 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1740960591 VRQYTEWZFJAYNW-CABCVRRESA-N 431.497 -0.053 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@H](C#N)C2)n1C[C@H]1CCC(=O)N1 1761497954 ANNIMNYNTVUMNC-GZBFAFLISA-N 436.542 -0.657 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(CC(=O)NCC)CC1 1286789868 IIHOOTMZHOHKTK-UHFFFAOYSA-N 443.556 -0.300 30 10 IBEE C#CCN1CCN(c2nnc(-c3cccc(C)n3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1359034455 RGIGRMVCZBVXIT-HXUWFJFHSA-N 430.534 -0.047 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1359291651 YZLOBUKCJKNBES-MRXNPFEDSA-N 446.556 -0.539 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CC3)CC1 1464366980 DQZUWSIQDPJWNE-UHFFFAOYSA-N 426.520 -0.631 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnn(CCO[C@@H]3CCCCO3)c2C)CC1 1643372360 HZKOPWCRHDZVMK-GOSISDBHSA-N 439.538 -0.040 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccc(OC)cc2)CC1 1644285731 YRNUHWMGJRQHON-GOSISDBHSA-N 434.518 -0.088 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCC(=O)N2)n1CCNS(=O)(=O)Cc1ccon1 1722381585 RXPVLRVQIWXQRB-OAHLLOKOSA-N 431.478 -0.590 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@@H]2C1 1740709458 NSYTYRUKTWSKMH-QWHCGFSZSA-N 427.556 -0.532 30 10 IBEE C=CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 18154671 PRAINWPNEZUOEB-UHFFFAOYSA-N 436.534 -0.233 30 10 IBEE CCOC(=O)/C=c1/s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)N1CCOCC1 96792875 RQZIIMTUYIVNRG-UCXDMDGBSA-N 427.482 -0.187 30 10 IBEE COC[C@@H](Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1)OC 1301002678 HXGIYZXDGWGLEE-DLBZAZTESA-N 439.476 -0.375 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](NC(=O)CC)C1 1301499626 CRXFVUPXOBZKBK-LSDHHAIUSA-N 438.554 -0.023 30 10 IBEE CS(=O)(=O)C1(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)CC1 1302426739 DTIQJDVQMYCTJB-STQMWFEESA-N 429.524 -0.514 30 10 IBEE C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)c1 1597992553 CCQDHTACOZHKKR-AWEZNQCLSA-N 433.490 -0.041 30 10 IBEE O=C1c2ccccc2C(=O)N1CCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O 200300717 UGEXATHNWOGRAI-GVDBMIGSSA-N 425.397 -0.785 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CCNC(=O)c2cc[nH]n2)CC1 1286492195 DPYYNIUBXICOQC-MRXNPFEDSA-N 440.508 -0.099 30 10 IBEE CCOCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1297491490 OGUHRHHXODLODH-GJZGRUSLSA-N 428.515 -0.234 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCO[C@@](COC)(C(=O)OC(C)(C)C)C2)C1=O 1470694812 NVLMZQNFASDYGC-IBGZPJMESA-N 425.438 -0.451 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N[C@H](C)CC)CC1 1595537760 XKNNREYFRBCUFJ-CVEARBPZSA-N 446.556 -0.432 30 10 IBEE Cc1nc(N2CCOCC2)nc(O)c1CCC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1626656194 TYWRYUIBGUTXQI-LIRRHRJNSA-N 435.506 -0.343 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2csc(S[C@H](CC)C(N)=O)n2)CC1 1644285094 HUCPADNQCCMAMD-CYBMUJFWSA-N 445.592 -0.347 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1722372017 ODALGXHSKCYGIH-BEFAXECRSA-N 437.522 -0.821 30 10 IBEE CN(C)C(=O)[C@@H]1CCCN1CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](C#N)C1 1729297762 CEBCEQFJZFRWIX-ZACQAIPSSA-N 444.540 -0.099 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)COC)CC1 1760262419 XMXUKVNGVAEOIA-SJORKVTESA-N 440.570 -0.351 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CC[C@]2(CCC(=O)N2)C1 1760548968 UASWNFQFDVREEE-LJQANCHMSA-N 436.538 -0.026 30 10 IBEE N#Cc1ccc([C@@H](O)C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cc1 780893685 CIZQLVIJHJZQFA-JKSUJKDBSA-N 427.504 -0.747 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(OC)CCOC1 1359010483 QWMXZHYYQHXTBL-QAPCUYQASA-N 427.527 -0.124 30 10 IBEE C#CCN1CCN(c2nnc(-c3ccc4c(c3)OCO4)n2CCNS(C)(=O)=O)CC1 1539441851 XACVXZBLQPGAAD-UHFFFAOYSA-N 432.506 -0.022 30 10 IBEE C=CCN(CC=C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1540170279 MJBBTPBVRZDLAQ-YOEHRIQHSA-N 430.552 -0.092 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1588024534 GMORJEPTLJIMPI-MGPUTAFESA-N 448.549 -0.381 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(N3CCC[C@H](C(N)=O)C3)cc2)CC1 1632960878 OQGCZCUQVUWTEM-KRWDZBQOSA-N 433.534 -0.386 30 10 IBEE CS(=O)(=O)NC[C@@H]1COCCN1CC(=O)N1CCN([C@H](C#N)c2cccs2)CC1 1659660649 UXRDOIOIMHOMCG-HZPDHXFCSA-N 441.579 -0.293 30 10 IBEE C=CCOC[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)OC 435933896 HAJHBNRNPDBNGL-JONQDZQNSA-N 430.523 -0.044 30 10 IBEE CC(C)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1288169571 HGWMMJFQBATVES-KGLIPLIRSA-N 425.515 -0.431 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccn(CC)c1=O 1358949018 QWZJIATYRGUQCB-MRXNPFEDSA-N 434.522 -0.090 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CC2)C1 1359321741 KWERIPNHOXGVLV-LSDHHAIUSA-N 427.527 -0.083 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCN([C@H]3CCN(S(=O)(=O)C(C)C)C3)CC2=O)CC1=O 1855025829 XILMDZPYCOKNEQ-CVEARBPZSA-N 426.539 -0.496 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@@H](CO)NC(=O)OC(C)(C)C)n1 2247840525 OLLQWEBBVWXEKS-NSHDSACASA-N 425.295 -0.270 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)N3CCN(C)CC3)CC2)cc1 1144349467 AGGWBHQCWVKFBJ-UHFFFAOYSA-N 433.534 -0.277 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)[C@@H]1CC 1301588972 NAUMFZQMSSYUTC-KBPBESRZSA-N 445.567 -0.504 30 10 IBEE CCc1nnc(N2CCN(CC(=O)N(C)C)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1499170398 REXYOTYCCSJYRQ-VHEBQXMUSA-N 430.513 -0.423 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)COC)CC1 1705934784 XAAJWXPSWOQZQE-AWEZNQCLSA-N 440.526 -0.875 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCS(=O)CC1 1749734138 FIIGLNWTUFBTKX-CYBMUJFWSA-N 436.581 -0.650 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1750077088 STJVQHIMBBQKJJ-QXSJWSMHSA-N 442.542 -0.253 30 10 IBEE COC(=O)Cn1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1 438339243 MQWNKKFINHPJFZ-UHFFFAOYSA-N 432.462 0.466 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cc(C)ccc2F)c(=O)n1CCN1CCOCC1 523971735 VXDDEMXBCXWOLS-UHFFFAOYSA-N 430.505 -0.061 30 10 IBEE C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1 614599099 LMGFECRGTADIRA-UHFFFAOYSA-N 436.534 -0.233 30 10 IBEE C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1S(=O)(=O)NC1CC1 780714209 WXXQNMYCOSAPSW-CQSZACIVSA-N 432.545 -0.062 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C[C@@H]2CCOC2)CC1 1301509301 FXATVBCRRJZVCB-KRWDZBQOSA-N 431.541 -0.139 30 10 IBEE C#CCN(C(=O)[C@@H](CC(N)=O)NC(=O)c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 1542211129 MDYMDCRUIJAKRD-IUODEOHRSA-N 425.894 -0.037 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1705494671 DGKQRVCWGKAKAK-ZIAGYGMSSA-N 448.571 -0.992 30 10 IBEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1 1300365470 XNVYWTCBSARSMF-OAHLLOKOSA-N 445.567 -0.351 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)NC)C1 1300409643 IZYSQJKCPRPALM-HOTGVXAUSA-N 438.554 -0.013 30 10 IBEE C=C(C)CN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@]1(O)CCS(=O)(=O)C1 1300901314 XMFAZQPAMCOIET-CJNGLKHVSA-N 435.572 -0.160 30 10 IBEE CC(C)NC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1 1360292000 HUGDSROLCMCJMA-HNNXBMFYSA-N 439.542 -0.124 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@H](CNC(C)=O)C1 1508141107 LIDORJCMZKXTBK-CABCVRRESA-N 440.526 -0.829 30 10 IBEE N#C[C@@]12CN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)C[C@H]1CS(=O)(=O)C2 1611159733 PCZJHEABMPLISQ-YJBOKZPZSA-N 439.515 -0.282 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2c(CNC(=O)OC(C)(C)C)cnn2C)CC1 1643372556 QQLMURIZFUZIBY-UHFFFAOYSA-N 440.526 -0.330 30 10 IBEE C[C@@]1(C#N)CCCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1 1706934631 CXJKXNXJDQFWAT-BBRMVZONSA-N 430.556 -0.141 30 10 IBEE CCc1nnc(N2CCCN(S(C)(=O)=O)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1709129229 SUGQDXPIXFGIFA-WUKNDPDISA-N 437.526 -0.161 30 10 IBEE CS(=O)(=O)CCOCCn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](C#N)C1 1712704332 YYNRELUMAKDCSH-AWEZNQCLSA-N 426.499 -0.810 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccccn2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1722696925 UXPZLYCUTGGHKK-UHFFFAOYSA-N 438.492 -0.431 30 10 IBEE CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCNS(=O)(=O)CC)CCOC1 1746732926 CKJSUZFBFYIKFC-RHSMWYFYSA-N 428.515 -0.402 30 10 IBEE C=CCNC(=O)Cn1c(N2CCO[C@@H](C(=O)NC)C2)nnc1[C@]1(OC(C)C)CCOC1 1749681606 FECYZJLWRXKWTE-QRWLVFNGSA-N 436.513 -0.428 30 10 IBEE CN1C(=O)N[C@]2(CCC[C@H]2CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1=O 752041290 GXEXLWJEZRUHOO-BUXKBTBVSA-N 433.490 -0.048 30 10 IBEE C#CCN(C(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)O)[C@@H]1CCS(=O)(=O)C1 779497217 FIFCADVTAIBXHC-ZMSDIMECSA-N 428.532 -0.328 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C(=O)OC)cc2)CC1 1194097319 QIDDUISXGBEKBV-UHFFFAOYSA-N 443.547 -0.089 30 10 IBEE N#CCC(=O)N1CCN(CC(=O)NCc2ccccc2S(=O)(=O)N2CCOCC2)CC1 1307778256 LOEYDUHGWUSYJR-UHFFFAOYSA-N 449.533 -0.618 30 10 IBEE N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3CCOC[C@@]3(CO)C2)CC1 1308110406 JUGMEGYGCPTRQD-IRLDBZIGSA-N 431.512 -0.087 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2nccnc2C)CC1 1359300333 ZJWLYWTYBHHVQI-HNNXBMFYSA-N 425.497 -0.044 30 10 IBEE C#CCN(c1nnc(CC)n1CC1(O)CCS(=O)(=O)CC1)[C@H]1CCS(=O)(=O)C1 1507634858 QEXIFCNCZZEJQA-AWEZNQCLSA-N 430.552 -0.593 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCOCC1 1539179909 TZTZRKNAYDYQHO-HZPDHXFCSA-N 426.543 -0.599 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCOCC2)CC1 1539452809 ZCDRYRALGHFSDD-SFHVURJKSA-N 436.582 -0.342 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C)C1=O 1690019871 SXPWGXBNNDVDDM-KXBFYZLASA-N 434.522 -0.838 30 10 IBEE CN(CC(=O)N1CCOCC1)c1nnc([C@H]2CCS(=O)(=O)C2)n1Cc1ccc(C#N)o1 1729372990 CMESAKFSCJQZHU-AWEZNQCLSA-N 448.505 -0.012 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1740623247 QJTUUYGDUNEMRC-NJSLBKSFSA-N 434.522 -0.666 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1741803678 RJQFMIXHQVENIA-KBPBESRZSA-N 433.556 -0.020 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H]2C[C@H]1CO2 1749670987 XMEBOFPAUROFQJ-SOUVJXGZSA-N 440.526 -0.719 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(C)COC1)[C@@H]1CCS(=O)(=O)C1 1760181781 BNDJYZKARGCOAZ-ZIAGYGMSSA-N 445.567 -0.449 30 10 IBEE N#C[C@@H]1CN(C(=O)C(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)CCN1C1CC1 782806469 AUWBVEXIOAJDLN-MRXNPFEDSA-N 428.497 -0.182 30 10 IBEE C#C[C@@H]1COCCN1C(=O)CCC(=O)N(CCOC)c1c(O)nc(=O)n(CC(C)C)c1N 1275550281 ZOCJMPSUQLRKQE-OAHLLOKOSA-N 449.508 -0.193 30 10 IBEE O=C(NCCCN1CCN(c2ncccn2)CC1)NCCN/C(O)=C1\N=CC=CC1=O 1321743752 AGXIVWQBAGSARY-ISLYRVAYSA-N 428.497 -0.186 30 10 IBEE C=CCN(C[C@@H]1CCC(=O)N(C(=O)C2CN(S(C)(=O)=O)C2)C1)[C@@H]1CCN(C)C1=O 1857050949 SJYVZYBJVVSTFD-GOEBONIOSA-N 426.539 -0.638 30 10 IBEE CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1 10004113 MFIJTTBRRAVRGS-LQZORBLZSA-N 429.437 -0.135 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1508131969 SKIFXAMYWQKKEI-CYBMUJFWSA-N 433.556 -0.360 30 10 IBEE CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1547918293 DUTBWRFCUKHULN-GHTZIAJQSA-N 447.540 -0.177 30 10 IBEE COC(=O)[C@@]1(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)CCOC1 1557561415 YVHMUCHWHONTTB-LJQANCHMSA-N 436.490 -0.687 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1Cc1ccc(C(N)=O)nc1)[C@H]1CCS(=O)(=O)C1 1588054020 JYLNAWMTMMFDKV-HOTGVXAUSA-N 444.517 -0.049 30 10 IBEE CCS(=O)(=O)N(C)CCCn1c(C(=O)NC(C)C)nnc1N1CCO[C@H](C#N)C1 1747424655 BNMHJQLHSMFMCL-CQSZACIVSA-N 427.531 -0.183 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC2(O)CC(OCC)C2)CC1 1748989796 PFQVVGVJORLPIX-VXESANQCSA-N 437.566 -0.135 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1 1760554772 MGLHCFITAVWTOI-KBPBESRZSA-N 429.524 -0.490 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCc2cn[nH]c2)CC1 1359036274 RVJCNQHYBSZIEN-QGZVFWFLSA-N 448.553 -0.668 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN(C)CCOC)CC1 1359036506 YARHDOHGYJGNFL-SFHVURJKSA-N 438.598 -0.096 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1359304338 VTBNYUZVPHTMPO-CQSZACIVSA-N 439.542 -0.779 30 10 IBEE N#C[C@@]12CN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)o3)C[C@H]1CS(=O)(=O)C2 1536180891 YNJZLMZEGPNSOX-LRDDRELGSA-N 429.476 -0.689 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1539368927 DXYBWOASWPXGGM-OAHLLOKOSA-N 426.543 -0.157 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnn(CC(OCC)OCC)c2N)CC1 1643372635 VDQBFQUCBSSEIM-UHFFFAOYSA-N 428.515 -0.910 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2cnccn2)CC1 1705907808 YHARPWFGGBAEJC-UHFFFAOYSA-N 425.497 -0.181 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC[C@@H]1NC(=O)NC1=O 1722428739 JYDAYOVUHHBRSK-KGLIPLIRSA-N 438.510 -0.746 30 10 IBEE CNC(=O)[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC(=O)N2CCOCC2)CCO1 1729679436 HNZCDJSNJSIRPJ-QGZVFWFLSA-N 439.476 -0.373 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCO3)n2CCS(=O)(=O)N(C)C)CC1 1740710069 PXTOCNQHEWOMLU-MRXNPFEDSA-N 438.554 -0.013 30 10 IBEE C=CCN(C[C@@H]1CCC(=O)N(C(=O)CN2CCCS2(=O)=O)C1)[C@@H]1CCN(C)C1=O 1857067798 INFKHWMLMKFZMO-JKSUJKDBSA-N 426.539 -0.494 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCS(=O)(=O)C1 1300653354 KMLJQIDLMDTLJR-HUUCEWRRSA-N 447.583 -0.201 30 10 IBEE N#Cc1cn(C2CN(C(=O)N[C@H]3CCCN(CCN4CCOCC4)C3)C2)c(=O)nc1O 1313204884 GNXSDQUZNZZSFN-INIZCTEOSA-N 431.497 -0.817 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1358994114 FNMZZQCBKZBQMJ-MRXNPFEDSA-N 442.563 -0.296 30 10 IBEE COCCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)CC#N)ccc2F)CC1 1624491443 UPWXKDAZEVOOHH-UHFFFAOYSA-N 426.470 -0.357 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCNS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1748823928 FTXNTXSJZMDCOH-LSDHHAIUSA-N 445.567 -0.304 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1761363969 QPVVQXVOVLSTFK-MCIONIFRSA-N 425.515 -0.372 30 10 IBEE CC(C)(C)OC(=O)NC1(C(N)=O)CN(C(=O)c2c[nH]nc2B2OC(C)(C)C(C)(C)O2)C1 2255614909 IMJURNOSFUWJMH-UHFFFAOYSA-N 435.290 -0.087 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)Cc2cncnc2)CC1 811329819 HQKKUWOBXXQAER-UHFFFAOYSA-N 429.458 -0.033 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1301491791 ZBLKAYCSUDFWSD-UHFFFAOYSA-N 436.542 -0.159 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCc3ncc(Br)n3C2)CC1 1313422253 LXWZIKHURCENCU-LBPRGKRZSA-N 445.343 -0.245 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCS(C)(=O)=O)CC1 1690111747 JADSNXJREJWHMN-AWEZNQCLSA-N 432.572 -0.922 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)CC)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1690659271 OQXLVCTVGZNULF-AWEZNQCLSA-N 445.528 -0.440 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(S(C)(=O)=O)CC2)CC1 1705633820 ZEFNTQFHSMRDRO-AWEZNQCLSA-N 444.583 -0.779 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1705843341 CQGIIKQWVVJULV-ZDUSSCGKSA-N 436.560 -0.828 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)NCC)CC1 508938540 KOJWJWPQXKRYJY-OAHLLOKOSA-N 441.558 -0.945 30 10 IBEE C=CCn1c(C(=O)NC(C)C)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 508944468 FBJVOUXKBUDDBD-UHFFFAOYSA-N 427.531 -0.699 30 10 IBEE C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)cc1 1472121395 IUSLDZQEUKWHQE-CQSZACIVSA-N 433.490 -0.041 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H](NS(=O)(=O)c2cccs2)[C@@H](C)O)CC1 1542894730 KBCIQLJOZPHTOB-PBHICJAKSA-N 442.563 -0.941 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCSC1 1760521958 ITHGJDAGEXODIC-KBPBESRZSA-N 444.583 -0.145 30 10 IBEE Cn1ncc2c(=O)n(CC(=O)N3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cnc21 12826475 AKEYMEIJYHCMKH-UHFFFAOYSA-N 441.473 -0.465 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H]2COC[C@H]2n2cc(C(=O)OC)nn2)c1 811182342 YTGDHXZXOXEQIM-HZPDHXFCSA-N 434.430 -0.227 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@@H]1CCN(C(C)=O)C1 1301499619 CRQBOBHZJXUPDT-HOTGVXAUSA-N 438.554 -0.213 30 10 IBEE C=CCS(=O)(=O)CCn1c(C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1595766764 WVERYNVOJXFYBW-UHFFFAOYSA-N 426.543 -0.832 30 10 IBEE C=CCS(=O)(=O)CCn1c(CC)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1595805799 UZQQJPJSIUSKIY-UHFFFAOYSA-N 426.543 -0.386 30 10 IBEE CCS(=O)(=O)NCCn1c(N2CCO[C@H](C#N)C2)nnc1[C@]1(OC(C)C)CCOC1 1617405151 ZIRAJYZGQYATJJ-QAPCUYQASA-N 442.542 -0.013 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2SCCO)CC1 1643372667 WKCLCTVYRDJESH-UHFFFAOYSA-N 428.492 -0.095 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1689852454 FMNWDSFCVMYQBI-KGLIPLIRSA-N 448.571 -0.992 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C)C1=O 1723777920 BTMHXVNVZCWAOC-HBUWYVDXSA-N 439.542 -0.172 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CCN(C(=O)COC)CC1 1760521307 PLNHJTXLBKOLQE-UHFFFAOYSA-N 445.480 -0.397 30 10 IBEE CN1CCN(S(=O)(=O)N2CCN(CCS(=O)(=O)c3cccc(C#N)c3)CC2)CC1 611088858 FDONIQCHEUYDKY-UHFFFAOYSA-N 441.579 -0.558 30 10 IBEE CN1C(=O)N[C@]2(CCC[C@@H]2CNC(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1=O 752041284 GXEXLWJEZRUHOO-BLVKFPJESA-N 433.490 -0.048 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(=O)NCC2CC2)CC1 1300723526 VPEZXWIVJTUDLZ-INIZCTEOSA-N 427.509 -0.279 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN([C@H]3CCCC[C@H]3O)CC2)CC1 1312289469 VIFFKMKIQKTRDM-ZWKOTPCHSA-N 427.571 -0.451 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CC[C@@H](C(N)=O)C2)nnc1[C@@]1(OCC)CCOC1 1359335494 MYRAAGAPDPIAGC-RDTXWAMCSA-N 427.527 -0.157 30 10 IBEE C=CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1)C1CC1 1595020661 LGPWZYISBSRWGE-ZDUSSCGKSA-N 447.583 -0.017 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1 1705534154 APDDRTHIFAJYOP-AWEZNQCLSA-N 431.540 -0.741 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(CC)CCS(C)(=O)=O 1705903006 OJJYDFFFWXGVOO-ZDUSSCGKSA-N 433.556 -0.647 30 10 IBEE C=CCO[C@H]1CCN(c2nnc(C(=O)NC(C)C)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1705915777 WFJZPGKXBZVESI-KBXCAEBGSA-N 427.527 -0.253 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1748732189 VLEOKVJRYCIDPA-CYBMUJFWSA-N 437.526 -0.178 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCO[C@@H]1C 1760233185 KAONYCGCHZLXRL-RVKKMQEKSA-N 427.527 -0.390 30 10 IBEE C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@H]12 100374513 GLFJCEVWKWQSJP-ZBTDRJQUSA-N 442.424 -0.595 30 10 IBEE C[C@H]1OCC[C@H]1N(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 483300594 XVQLIDQOQDFYFY-SJLPKXTDSA-N 436.534 -0.137 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)NC(C)C)n(CCN2CCOCC2)c1=O 512738458 MNYCUABBDQENQQ-UHFFFAOYSA-N 444.561 -0.514 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CCN1CCOCC1 729672082 WEOTWJBSZMWBCD-UHFFFAOYSA-N 438.513 -0.861 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1300306978 AZSAIZDTSGAFJB-KGLIPLIRSA-N 445.567 -0.354 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)/C=C\c2ccccc2)CC1 1471450859 KEYKEEWCKFYDNT-SXGWCWSVSA-N 440.547 -0.421 30 10 IBEE C#CCN(c1nnc(C2CC2)n1CC1(O)CCS(=O)(=O)CC1)[C@@H]1CCS(=O)(=O)C1 1507630699 FUYKGFVYORCKPQ-OAHLLOKOSA-N 442.563 -0.278 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCC(C)(C)O)[C@@H]1CCS(=O)(=O)C1 1539201425 AAHYUWWNFBRNJT-ZIAGYGMSSA-N 447.583 -0.324 30 10 IBEE C#CCN(c1nnc(CC)n1C[C@@H]1CCN(S(C)(=O)=O)C1)[C@@H]1CCS(=O)(=O)C1 1539218799 DIFDYHWMZDEKNU-HUUCEWRRSA-N 429.568 -0.251 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)c1 1630049817 NBUMMVDXHSNOMX-HNNXBMFYSA-N 426.516 -0.141 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC1([S@](C)=O)CC1)[C@H]1CCS(=O)(=O)C1 1689978031 KCBMFQOWINSVRQ-POXGOYDTSA-N 441.579 -0.046 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCNS(C)(=O)=O 1748752241 SUHBRPTXJSJMQI-CQSZACIVSA-N 448.571 -0.990 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2csc([C@H]3CCS(=O)(=O)C3)n2)CC1 1455116282 WYRUCUZICVWOKX-ZDUSSCGKSA-N 446.576 -0.801 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@](C)(O)CC)[C@H]1CCS(=O)(=O)C1 1588029660 KCAAQUIPYZEOFL-ZQIUZPCESA-N 447.583 -0.324 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N[C@@H]2CCCC[C@H]21 1595550697 HPEGEVPYVBSCPI-RBSFLKMASA-N 436.538 -0.270 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccccc2F)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740962265 XLQIGGUBJSZZPP-OAHLLOKOSA-N 441.467 -0.543 30 10 IBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 563274922 ZHUWRYNCCVYXLV-DZGCQCFKSA-N 443.551 -0.388 30 10 IBEE C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2c(C)cc(OC)nc2C)c1=O 781663065 OCAJOTJLSNPZOA-UHFFFAOYSA-N 426.498 -0.171 30 10 IBEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@@H]1CCO[C@]2(CCS(=O)(=O)C2)C1 1127448378 HQHIISVJYQQDRZ-SJKOYZFVSA-N 427.504 -0.422 30 10 IBEE COCCCN(C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C#N)C1 1316031545 QWOZEYGSGOWLJK-CVEARBPZSA-N 426.543 -0.123 30 10 IBEE CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(S(=O)(=O)c2nc[nH]n2)CC1 1466780090 WIAKZNPQTGLSNH-ZDUSSCGKSA-N 426.499 -0.056 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1C[C@H](C)[C@@H](N2CCOCC2)C1 1508071531 KIAZJHXCQIVXHB-IRXDYDNUSA-N 431.541 -0.027 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C 1705599436 ZGKNDPBKCKHSHF-HNNXBMFYSA-N 427.552 -0.466 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCS(=O)(=O)C1 1722353756 ZNPSONGCHCSDLD-HUUCEWRRSA-N 445.567 -0.495 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1740958499 BORKJQGUGFYYGF-CQSZACIVSA-N 434.526 -0.197 30 10 IBEE C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(=C(N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 2053598506 UEVKMCOZLJYVNG-HEMWUFRKSA-N 444.440 -0.504 30 10 IBEE COC[C@@H](C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@@H]1CCCO1 837849172 PMGDRDYVYYSKJX-HIFRSBDPSA-N 431.518 -0.524 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@@]23COCCN2C(=O)COC3)s1 1171792441 FRCIHMAWGPFQGQ-KRWDZBQOSA-N 429.520 -0.501 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)CC1 1225772394 JWFIJSFQMSIFFX-UHFFFAOYSA-N 449.533 -0.546 30 10 IBEE COCC(=O)N1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1555204017 YXLCXPFTDOASQL-HTXNQAPBSA-N 429.481 -0.023 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2C(=O)OC)CC1 1561869434 SMJOMFKPEDCPHF-UHFFFAOYSA-N 426.476 -0.881 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1NC(=O)CC1(C)C 1588385875 LDBYWESXDKZYNZ-LSDHHAIUSA-N 438.554 -0.015 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCN(c3cc(CC)ncn3)C2)CC1 1631274294 LEBVZFPUDBBIFU-KRWDZBQOSA-N 435.554 -0.197 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NC 1748929254 HKKCWZSLYAGONM-CQSZACIVSA-N 426.543 -0.157 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC)C1 1760542569 INOKYIXOSLJDDE-CABCVRRESA-N 442.542 -0.472 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCO[C@@]3(CCOC3)C2)CC1 469514501 XVVMZAUSUFIXCQ-FQEVSTJZSA-N 434.518 -0.118 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NCCc2nnc3n2CCN(C)C3=O)s1 1176816366 FKFPPKVLPUNIHE-UHFFFAOYSA-N 438.535 -0.209 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2COCCN2C(=O)OC(C)(C)C)CC1 1234283410 NAGJJYPOVDAZEE-OAHLLOKOSA-N 445.542 -0.583 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](C(=O)OC)C1 1286820669 OXZQYRMTUWBMMP-UONOGXRCSA-N 446.551 -0.220 30 10 IBEE C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)NC2CCN(S(C)(=O)=O)CC2)C1=O 1458739160 ZMVLNTNNJKNWQE-LJQANCHMSA-N 433.490 -0.135 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)N2CCCC2)CC1 1595536868 HSECCAFPKZXPJN-OAHLLOKOSA-N 430.513 -0.131 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnc3c(c2)c(O)nc(=O)n3C2CC2)CC1 1644281798 LXEZVGFSUDZPPG-UHFFFAOYSA-N 432.462 -0.943 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(CN3CCOCC3)c2)CC1 1675513612 LLQBIOFRVRBZPX-UHFFFAOYSA-N 435.550 -0.186 30 10 IBEE CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@H](O)[C@H]3C[C@@H]12 199090802 RMVMLZHPWMTQGK-SOUFLCLCSA-N 430.413 -0.545 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOCC)CC1 508497954 OSEOJTPRWXNCKT-INIZCTEOSA-N 428.559 -0.045 30 10 IBEE N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccccn2)c(=O)n1CCN1CCOCC1 603797496 NUYZRXAYALOOPJ-UHFFFAOYSA-N 439.541 -0.238 30 10 IBEE Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)C2CCC2)n(CCS(C)(=O)=O)c1=O 795198418 WMYNYCHFEBIHGL-UHFFFAOYSA-N 434.543 -0.131 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2[C@H]3CN(C(=O)OC(C)(C)C)C[C@H]23)CC1 1248489706 CARHROMLGDAPQW-HZPDHXFCSA-N 441.554 -0.106 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccn(C)n1 1300671844 RAJVRKZCKTXNRR-INIZCTEOSA-N 437.526 -0.521 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOCC)CC1 1508092979 SSWNOFAPEHDVQD-MRXNPFEDSA-N 440.570 -0.359 30 10 IBEE CC(C)O[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCNS(C)(=O)=O)CCOC1 1610905053 ZRNAUKBXHIYXMT-WMLDXEAASA-N 428.515 -0.403 30 10 IBEE CO[C@@]1(CNC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CCS(=O)(=O)C1 1644969344 XLWPLMDJGQDPDX-QGZVFWFLSA-N 429.520 -0.175 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(=O)NCc2ccco2)CC1 1690111751 JHAYGJZOGRXOFY-HNNXBMFYSA-N 449.537 -0.447 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1690659681 ZRLHEXNQAOVOHA-OAHLLOKOSA-N 446.556 -0.492 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1705934131 BYWMAQNXGIZBTR-OLZOCXBDSA-N 431.540 -0.547 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CC 1760249946 VLLGUXBFMQKHEF-QAPCUYQASA-N 429.543 -0.142 30 10 IBEE N#CCCN1CC[C@@H](N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)C4CC4)C3)C(=O)C2)C1 1855097476 GDIJDLHDMOZLRZ-DLBZAZTESA-N 437.566 -0.151 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(OC)c(C)c2)c(=O)n1CCN1CCOCC1 589760552 PGVPJSRXRPLDAZ-UHFFFAOYSA-N 442.541 -0.192 30 10 IBEE Cn1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@@H]3CCCO3)c2=O)c1 763437637 OSHRLAHMZLJCGC-INIZCTEOSA-N 428.514 -0.211 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1286391219 GZFWGBGUPRDKOV-HNNXBMFYSA-N 429.568 -0.251 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(NS(C)(=O)=O)ccc2OC)CC1 1466613141 WDKFBCCTUFKMRS-UHFFFAOYSA-N 445.523 -0.316 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1705558700 FXXAEPGMHMXEFM-HZPDHXFCSA-N 437.522 -0.444 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CC[C@@H](C(N)=O)C1 1760558939 GFCOHBSWWIJWNL-ILXRZTDVSA-N 427.527 -0.086 30 10 IBEE CS(=O)(=O)c1ccc(C=c2sc(=C(C#N)C#N)n(CCN3CCOCC3)c2=O)cc1 918175248 WNFCGKXULPPUNN-UHFFFAOYSA-N 444.538 -0.328 30 10 IBEE C=CCNC(=O)Cn1c(Cc2cn3ccccc3n2)nnc1N1CCO[C@@H](C(=O)NC)C1 1286790340 QCPJYECJZRKOLP-MRXNPFEDSA-N 438.492 -0.230 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2CCN2CCN(C(C)=O)CC2)CC1 1507724563 GZBYYHYXXIVWMR-UHFFFAOYSA-N 425.541 -0.402 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2ccco2)CC1 1507729277 GPGDWZPUNZGHAB-INIZCTEOSA-N 446.533 -0.042 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(O)CCSC1)[C@@H]1CCS(=O)(=O)C1 1539222719 XDGYUNDZPGBRJZ-QWQRMKEZSA-N 439.563 -0.276 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@@H]2OC(=O)O[C@H]2C1 1540902996 VUWNNVTWEVBICE-AVGNSLFASA-N 425.467 -0.056 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCO[C@H]1C)[C@H]1CCS(=O)(=O)C1 1588024413 BUPAYDCOJGVFII-YZVOILCLSA-N 439.538 -0.417 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)NC3CC3)c2)CC1 1632961390 YSHVJMBGDYOQFN-UHFFFAOYSA-N 444.510 -0.508 30 10 IBEE C#CCNS(=O)(=O)N1CCN(Cc2c[nH]nc2CN2C(=O)c3ccccc3C2=O)CC1 1665528453 CPGHMPWTCMWLSM-UHFFFAOYSA-N 442.501 -0.209 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(C)(C)O)[C@@H]1CCS(=O)(=O)C1 1705564402 BYCKJKMVNJWVOB-UONOGXRCSA-N 430.552 -0.422 30 10 IBEE C=CCCOCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740889506 DRYDXSZHBMRSAR-ULQDDVLXSA-N 448.524 -0.258 30 10 IBEE C#CCNC(=O)CCNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OC 2270530769 WTUNNIIPQLGXTN-HNNXBMFYSA-N 425.463 -0.487 30 10 IBEE CC[C@H](CO)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 464760609 IZERSQSEIAMJGO-LJQANCHMSA-N 449.577 -0.220 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)Nc2c[nH]cc(I)c2=O)C1=O 1178019577 HXFOMHVQBBWCFM-UHFFFAOYSA-N 430.158 -0.105 30 10 IBEE CCOCc1nnc(N2CCN3C(=O)N(C)C[C@H]3C2)n1CCN/C(O)=C1/N=CC=CC1=O 1314396520 SCSMYWCMDJLEAV-DNZUHHBVSA-N 444.496 -0.103 30 10 IBEE C#CCN(c1nnc([C@H]2CCCCO2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1358962272 NDVMLOOTLPYRPS-HUUCEWRRSA-N 445.567 -0.304 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCN2CCN(C(C)=O)CC2)CC1 1507715817 IKTPDHFONNUFGE-UHFFFAOYSA-N 442.568 -0.567 30 10 IBEE Cn1cc(C(=O)NC[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)cn1 1627517331 DVIQVJJSHQWNDY-INIZCTEOSA-N 430.490 -0.009 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OCC)ccc2F)CC1 1663863569 HCOVIXWGZQNELQ-UHFFFAOYSA-N 433.483 -0.224 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC(C)(C)C(=O)NC)CC1 1690144171 ODICPOYEFGHJLK-HNNXBMFYSA-N 429.525 -0.033 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1722372018 ODALGXHSKCYGIH-DNVCBOLYSA-N 437.522 -0.821 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCOCC1(C)C 1723954877 DXLWUXHRPIQCQS-LSDHHAIUSA-N 441.558 -0.272 30 10 IBEE C=CCNC(=O)Cn1c(CC(C)C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1749672495 VZNSYNLFXNNVBS-UHFFFAOYSA-N 445.528 -0.755 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1760116421 HENDQGGQLUBCPP-HUUCEWRRSA-N 427.527 -0.390 30 10 IBEE CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccncc2)c(=O)n1CCN1CCOCC1 590927621 HACPPDHIXNDQCO-UHFFFAOYSA-N 441.557 -0.088 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1 758454942 NIUHOBIYIWIBKK-UHFFFAOYSA-N 430.530 -0.032 30 10 IBEE COCCn1cc(C=NNc2nc(Sc3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)n[nH]2)cn1 1084318641 NMYXRZRCVISWGW-UHFFFAOYSA-N 445.469 -0.482 30 10 IBEE O=C1C=CC=N/C1=C(\O)NCCNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)cc1 1321893836 BTXNRCGUMNTSJK-ZCXUNETKSA-N 434.474 -0.036 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)C 1359010122 HENFTFUCROPGKF-HNNXBMFYSA-N 426.543 -0.015 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCN(S(C)(=O)=O)C1 1507518604 VVWNAXCLZRRDLL-IHRRRGAJSA-N 432.572 -0.372 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NC(C)C)c2)CC1 1558072808 DZJRLPYZHVKPHD-UHFFFAOYSA-N 428.536 -0.401 30 10 IBEE COCCN(C)CCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 1712418945 DMAMKIUEVQGFRS-JKSUJKDBSA-N 426.543 -0.123 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)COCCO1 1722414259 YSDNIGKCALQQEM-MAUKXSAKSA-N 427.527 -0.124 30 10 IBEE C[C@H](C(=O)N(C)CC(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 25180465 FXPBQWKSMOUOQN-OAHLLOKOSA-N 433.534 -0.010 30 10 IBEE CN1C(=O)C(=NNc2nc3c(c(O)nc(=O)n3C)n2Cc2ccccc2)C(=O)N(C)C1=O 606629994 ILQJBHZVGSVOAR-UHFFFAOYSA-N 438.404 -0.298 30 10 IBEE C#CCN(CC#CC)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCS(=O)(=O)NC 1300569428 KNYFWPRRZSYPJE-UHFFFAOYSA-N 439.505 -0.067 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCOCCN(C)C)CC1 1359045020 USJZIJQUHWAQDD-QGZVFWFLSA-N 431.541 -0.227 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1588733059 LMAIFUIAAGJIGZ-QGZVFWFLSA-N 431.541 -0.334 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCNC(=O)c1cc[nH]n1 1705588943 LQZCMAUGVXIIBV-CQSZACIVSA-N 432.510 -0.496 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N 1705904633 UCFKLZIBDDOTEN-KGLIPLIRSA-N 425.515 -0.348 30 10 IBEE C=CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(C)(=O)=O)C1CC1 1722650880 NJZKEAPZLFXYKD-CQSZACIVSA-N 448.571 -0.685 30 10 IBEE C=C(C)Cn1c(C(=O)N2CCCC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1705721070 YEXYNMUMFZDVKP-UHFFFAOYSA-N 443.512 -0.443 30 10 IBEE C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CCN(CC(=O)N(C)C)CC1 1740961773 IGAKOVUKBWFZIE-UHFFFAOYSA-N 426.525 -0.224 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@@H]1CCCN(C(=O)C2CN(S(=O)(=O)C3CC3)C2)C1=O 1853682182 IZPRHQVDZSHAMF-SJORKVTESA-N 438.550 -0.353 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccsc2)c(=O)n1CCN1CCOCC1 603797136 CJPVEAHXXPAKDB-UHFFFAOYSA-N 448.570 -0.431 30 10 IBEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1S(=O)(=O)NC1CC1 780714208 WXXQNMYCOSAPSW-AWEZNQCLSA-N 432.545 -0.062 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)OCCO3)CC1 1194097229 OZALZWDYTFYYSQ-UHFFFAOYSA-N 435.911 -0.115 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1286379785 CBHIACYZULGZPB-LSDHHAIUSA-N 425.511 -0.542 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(C(N)=O)CCOCC1 1358985341 WNXWYGQFWWJZGN-HNNXBMFYSA-N 436.538 -0.367 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cccnn2)CC1 1359300412 BCXZXLJDSRSECD-HNNXBMFYSA-N 446.537 -0.401 30 10 IBEE CC(C)(C)OC(=O)N1CCN(C(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)CC1 1453690746 VKGMYKZJTYWEFM-UHFFFAOYSA-N 432.485 -0.033 30 10 IBEE C=CCn1cc(CNC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)nn1 1467647766 WUMYWQRLBMVAOU-UHFFFAOYSA-N 434.526 -0.190 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCCn2cnnn2)CC1 1539467580 WAAHWSLMARIUJV-UHFFFAOYSA-N 440.512 -0.443 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)O)CC1 1690124541 NXSAPYMUJZDRPJ-HNNXBMFYSA-N 426.543 -0.863 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)NCC=C)CC1 1749016012 WLKZARDYYKYJDJ-UHFFFAOYSA-N 427.509 -0.332 30 10 IBEE CS(=O)(=O)CC[C@@H](C(=O)N=c1[nH][nH]c(CC#N)c1C#N)N1C(=O)c2ccccc2C1=O 1865989145 ZVIKFOGZXSOZOE-HNNXBMFYSA-N 440.441 -0.193 30 10 IBEE C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 245204905 JBIWCJUYHHGXTC-HGVMIXTRSA-N 444.440 -0.348 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@](C)(c2cccc(OC)c2)C1=O)[C@H]1CCS(=O)(=O)C1 733795241 WDIVHKSKKLDRKU-MGPUTAFESA-N 448.501 -0.384 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)NC2(CC(=O)OC)CCS(=O)(=O)CC2)cc1 784751816 GJYMQUZPGUVTEP-UHFFFAOYSA-N 442.515 -0.162 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)NCC2CC2)CC1 1300723527 VPEZXWIVJTUDLZ-MRXNPFEDSA-N 427.509 -0.279 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCNC(=O)c1cc[nH]n1)[C@H]1CCS(=O)(=O)C1 1507639309 XIQRXVYKCMAEDD-GOEBONIOSA-N 447.521 -0.091 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C2CC2)CC1 1507739144 NJHNOKCGMJRDLQ-MRXNPFEDSA-N 436.538 -0.088 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNC(=O)c2c(F)cccc2F)CC1 1564060027 VGGZPNHQIDMGFM-UHFFFAOYSA-N 429.449 -0.511 30 10 IBEE C#CCN(c1nnc(COCC)n1CCS(=O)(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1740626393 ASJKMHMSBZVWBS-CQSZACIVSA-N 433.556 -0.667 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC2(CC1)COC(=O)N2 1760522560 WKSKFMCBESGKRS-CYBMUJFWSA-N 438.510 -0.439 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccncc2)c(=O)n1C[C@@H]1CCCO1 603801116 YIKNWWILYSNDQV-INIZCTEOSA-N 426.498 -0.154 30 10 IBEE C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCN(C(=O)c3cccs3)CC2)CC1 761036852 FQCIOBFCGUAVMQ-UHFFFAOYSA-N 439.563 -0.882 30 10 IBEE COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)c1 1456221848 PLZCHVWMOGIYGN-KSSFIOAISA-N 441.531 -0.070 30 10 IBEE C=C(C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1760345284 QVMCGQTXRLRWNL-ZDUSSCGKSA-N 429.485 -0.728 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@@H](CN2CCOCC2)C1 1760514891 NUOBRCXHRSXNDI-KRWDZBQOSA-N 431.541 -0.025 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1761363971 QPVVQXVOVLSTFK-MJBXVCDLSA-N 425.515 -0.372 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@H](CO)NC(=O)OC(C)(C)C)n1 2247816571 OLLQWEBBVWXEKS-LLVKDONJSA-N 425.295 -0.270 30 10 IBEE C=Cn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(C[C@H]3CCCO3)c2=O)cn1 772277989 JDTPONZMKZETQF-OAHLLOKOSA-N 429.502 -0.349 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccn(CC)c1=O 1358949017 QWZJIATYRGUQCB-INIZCTEOSA-N 434.522 -0.090 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN2CCN(c3ccccc3)CC2)CC1 1628689286 LILLWFZGRODIAK-UHFFFAOYSA-N 448.593 -0.007 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CC1 1650846294 QKJYZLODINHTHU-IBGZPJMESA-N 433.490 -0.935 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](Cn2cc(C)cn2)C1 1690670068 YAUJNWSYVWNCIL-HZPDHXFCSA-N 428.497 -0.058 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnn(C)c2)CC1 1722438335 WBPSUZYIFKUQRY-QGZVFWFLSA-N 448.553 -0.852 30 10 IBEE C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC1=O 30729507 GNYCTMYOHGBSBI-JGFGOLAASA-N 436.509 -0.596 30 10 IBEE in-vitro C#CCN(CC(=O)NN1C(=O)N[C@](CC)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 251262333 NXLRDOCENZVYQE-OXJNMPFZSA-N 432.502 -0.003 30 10 IBEE C=C(C)Cn1c([C@H]2COCCO2)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 559005624 QORRTFYIXKOTCZ-MRXNPFEDSA-N 442.542 -0.359 30 10 IBEE CN(C)C(=O)CS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc1 1134645218 CVMLTUCDASIUIE-KBXCAEBGSA-N 439.515 -0.441 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCN(C(=O)N3CCCC3)C2)CC1 1248634655 QSSPLPCOQDMRNJ-INIZCTEOSA-N 426.543 -0.539 30 10 IBEE C#CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N(C)C)CC1 1358905319 XDIFESUEMWCOCM-INIZCTEOSA-N 439.586 -0.098 30 10 IBEE N#C[C@]12CN(C(=O)CCC(=O)N3CCN(c4ccccn4)CC3)C[C@H]1CS(=O)(=O)C2 1472192405 ZQLGIDIERPXDSL-OXJNMPFZSA-N 431.518 -0.093 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCC(=O)N2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1507667882 SXKFPDDQVVYJCF-GOSISDBHSA-N 447.499 -0.045 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@H](Cc2ccc(OC)c(F)c2)C(=O)NC)C1=O 1526599112 JFASQDMONBMCLQ-ZDUSSCGKSA-N 434.424 -0.168 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2C[C@]2(O)CCN(C)C2)CC1 1539477707 WHDZUEJZPZSYEM-NRFANRHFSA-N 426.525 -0.289 30 10 IBEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1 1539750046 GBOKIAODITWBCH-AWEZNQCLSA-N 428.515 -0.860 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)CNC(=O)C2 1595475765 FLBXEKWDUTUMDV-ZDUSSCGKSA-N 439.542 -0.703 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(-n3cc(C(=O)OC)nn3)c2)CC1 1671850485 CQDKWVDSKUMKDQ-UHFFFAOYSA-N 447.477 -0.329 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCNS(=O)(=O)CC 1740657148 QRWSDWOOPJOZRH-MRXNPFEDSA-N 441.579 -0.028 30 10 IBEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(C)(=O)=O 1748717917 LRIXDKGDYOCUHT-HNNXBMFYSA-N 447.583 -0.105 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCN(C)CCOC)[C@H]1CCS(=O)(=O)C1 1722367653 NLILWEBPACMUFB-JKSUJKDBSA-N 438.554 -0.566 30 10 IBEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@H]2C1 1749427746 UDUDSMQAEIOPED-GJZGRUSLSA-N 439.542 -0.209 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OC(C)C)CCOC3)n2CCS(=O)(=O)NC)CC1 1286473011 NMNUIGHDGQAKTJ-IBGZPJMESA-N 440.570 -0.377 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@H]1C 1300310295 LXBSUQHWFZARRL-GVDBMIGSSA-N 440.570 -0.210 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCOCCN(C)C)[C@H]1CCS(=O)(=O)C1 1300494998 AZANRPZKMLKBFQ-SJORKVTESA-N 425.555 -0.013 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1300630318 ASGJIYGNNDHRTC-CQSZACIVSA-N 445.567 -0.352 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](C)OC)[C@H]1CCS(=O)(=O)C1 1507633416 SHDOSOIGVWTZKT-KFWWJZLASA-N 430.552 -0.158 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1CC(=O)N1CCOCC1 1510173314 HGZFXTDVSCTPRN-CYBMUJFWSA-N 425.515 -0.513 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCc1n[nH]c(C)n1)[C@@H]1CCS(=O)(=O)C1 1722358305 GIXXFUQRLUTOGW-OAHLLOKOSA-N 446.537 -0.190 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCN(C)CCOC)[C@H]1CCS(=O)(=O)C1 1722367182 MAZUVEZXZRIXQC-SJORKVTESA-N 425.555 -0.013 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2cccc(Br)c2)CC1 1175515269 VFOULUDYKPTGOS-UHFFFAOYSA-N 443.323 -0.209 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2ccc[nH]2)nnc1N1CCN(S(C)(=O)=O)CC1 1301579488 SOAGJHDGSURFFL-UHFFFAOYSA-N 428.540 -0.044 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1359291650 YZLOBUKCJKNBES-INIZCTEOSA-N 446.556 -0.539 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C)cc(S(C)(=O)=O)c2C)CC1 1475620870 TYADWBKUKKDEPY-UHFFFAOYSA-N 449.576 -0.519 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(C)=O 1507671101 GMMGIGIPYXJQPE-KRWDZBQOSA-N 436.538 -0.400 30 10 IBEE N#CCC(=O)N1CCN(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 1559847600 XWOJKNPEXRBGIF-UHFFFAOYSA-N 433.534 -0.282 30 10 IBEE O=C1C=CC=N/C1=C(/O)NCCC(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1 1634229604 PEFJKZBDQGRVJJ-LSDHQDQOSA-N 447.536 -0.020 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)COC)CC1 1690156398 WVFMVTBQGTXQEY-CQSZACIVSA-N 444.583 -0.450 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](N2CCOCC2)C(F)(F)F)CC1 1772520287 XLKIYAQOYIEJIX-ZDUSSCGKSA-N 427.449 -0.956 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](NC(=O)CC)C1 1301499625 CRXFVUPXOBZKBK-HUUCEWRRSA-N 438.554 -0.023 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1358967227 GGYGHCYEQBIFNK-JKSUJKDBSA-N 437.522 -0.385 30 10 IBEE C#CCN(c1nnc(C2CC2)n1CCN1CCCS1(=O)=O)[C@H]1CCS(=O)(=O)C1 1507631722 SKSMDWNZGKOXAJ-HNNXBMFYSA-N 427.552 -0.182 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCSC1 1507688764 DLFJULSAMQQWQM-WMLDXEAASA-N 429.568 -0.062 30 10 IBEE C=C(C)COCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@@]1(OCC)CCOC1 1539759309 GTTUDGUKVVDZSI-HRAATJIYSA-N 448.524 -0.330 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCCCCO)CC1 1722437713 PLTHVZUJBKXPBC-QGZVFWFLSA-N 440.570 -0.471 30 10 IBEE CN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(C#N)o2)CC1=O 1748061155 NHBSWDGSFYXGAI-HNNXBMFYSA-N 449.493 -0.598 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1761362076 AAFVHLCLODHNTC-GJZGRUSLSA-N 442.542 -0.109 30 10 IBEE C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 917925410 FEQFVGMJMFYJCP-UKRRQHHQSA-N 440.499 -0.065 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1CCS(=O)(=O)CC1 1286399729 MXMRSBAAMALDTD-AWEZNQCLSA-N 427.552 -0.214 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCCOC3)n2CC(=O)N2CCOCC2)CC1 1286492532 HZZJJRVGPSGUGZ-GOSISDBHSA-N 444.536 -0.003 30 10 IBEE C=C(C)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1300950675 LYJGTRNVOXVHLD-CQSZACIVSA-N 436.538 -0.317 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@H](CN2CCOCC2)C1 1359304478 YZWPQBOAEXGLTR-QGZVFWFLSA-N 431.541 -0.139 30 10 IBEE CC(C)O[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCS(=O)(=O)N(C)C)CCOC1 1360348561 YIJDKXKSSNNCMD-QAPCUYQASA-N 442.542 -0.061 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCS(=O)(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1588053338 CQZFMKKNAXMIOE-LSDHHAIUSA-N 445.567 -0.700 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1 1722473496 FNLUWLUTQXQGDY-KFKAGJAMSA-N 439.538 -0.246 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC2(CC1)CNC(=O)C2 1749668761 DZJRJHIFWBYLLJ-AWEZNQCLSA-N 436.538 -0.411 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC(C)(C)OC)[C@H]1CCS(=O)(=O)C1 1760181698 AEQMXSSNVOGJKD-KBPBESRZSA-N 447.583 -0.060 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1760522995 IZWGXLXMGBRDIW-UHFFFAOYSA-N 425.453 -0.442 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)NCCOC)ccc2C)CC1 492419649 QUSZUDGRSXNEEL-UHFFFAOYSA-N 438.550 -0.020 30 10 IBEE N#CC1(CS(=O)(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)CCCC1 759004142 PTYRNDOKOUKRBN-AWEZNQCLSA-N 439.581 -0.465 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc([C@@]3(C)NC(=O)N(C)C3=O)cc2)CC1 1476801354 ORHAIHCLTQKVRO-LJQANCHMSA-N 448.505 -0.300 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1539266157 MQJHSBQGKABGDC-BBWFWOEESA-N 437.522 -0.776 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1761362078 AAFVHLCLODHNTC-LSDHHAIUSA-N 442.542 -0.109 30 10 IBEE CC(C)(C)OC(=O)N1CC(OCCC(=O)[C@@H](C#N)C(=O)N2CCS(=O)(=O)CC2)C1 777318374 OLLCBZNAGMITED-CQSZACIVSA-N 429.495 -0.022 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1 1141945451 ZIBIRXNQIBQWBF-UHFFFAOYSA-N 445.497 -0.083 30 10 IBEE N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCS(=O)(=O)C[C@@H]2CCO)CC1 1308095265 ZSJACVUNIUVCAF-JKSUJKDBSA-N 426.564 -0.062 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(CNC(C)=O)CC1 1359292647 UVWUONLNPGCUPL-CYBMUJFWSA-N 441.558 -0.457 30 10 IBEE N#Cc1ccc(-c2cc(N3CCN(C(=O)[C@@H]4CS(=O)(=O)CC(=O)N4)CC3)n[nH]2)cc1 1557391867 HPFROQTXXGOZRR-INIZCTEOSA-N 428.474 -0.490 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CCCn2cc(CO)nn2)CC1 1588929934 JEEGOCULFYOBAH-QGZVFWFLSA-N 442.524 -0.078 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(S(=O)(=O)CCC)cc2)CC1 1671154522 NIJAVZSDDFNCTQ-UHFFFAOYSA-N 449.576 -0.356 30 10 IBEE CN(C)S(=O)(=O)N[C@@H](CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)C1CCCC1 1683522872 XNLCSDASJLKSGU-YQQAZPJKSA-N 447.583 -0.479 30 10 IBEE C#CCCCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@]1(OCC)CCOC1 1689905882 CYVYCXHWAPSXPX-IERDGZPVSA-N 430.509 -0.119 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1705725770 QHDANVPBGWBWSG-HUUCEWRRSA-N 439.542 -0.257 30 10 IBEE CS(=O)(=O)N1CC[C@H](Cn2c(CN3CCCC3=O)nnc2N2CCO[C@H](C#N)C2)C1 1731009652 BQPXCTQNKJWBSJ-LSDHHAIUSA-N 437.526 -0.589 30 10 IBEE C#CCN(c1nnc([C@H]2OCC[C@H]2COC)n1CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 1740629398 MEJBGPZRDCQTIQ-UXLLHSPISA-N 439.538 -0.235 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@@](C)=O)CC1 1740671603 KPSQVJMLJQCMDA-PGGUUEOZSA-N 429.568 -0.018 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@](C)=O)CC1 1740671604 KPSQVJMLJQCMDA-PWFNWSNSSA-N 429.568 -0.018 30 10 IBEE N#Cc1ccc([C@@H](O)C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 780893684 CIZQLVIJHJZQFA-HZPDHXFCSA-N 427.504 -0.747 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(CC(=O)OC)c(F)c2)CC1 1210111081 HFAGVTNOAIYSOJ-UHFFFAOYSA-N 425.482 -0.013 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(C(=O)OC)nn2-c2ccccc2)CC1 1302924627 PZLGCCLPHOWTRA-UHFFFAOYSA-N 431.474 -0.116 30 10 IBEE CC[S@@](=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1552421127 DWXXPBWORPESLP-RKXCMPKHSA-N 441.517 -0.268 30 10 IBEE CC(=O)NCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1596722815 NKIMLRAFNXSJDK-WBVHZDCISA-N 435.554 -0.117 30 10 IBEE C#CCN1CCN(C(=O)CN2CCN(C(=O)OC(C)(C)C)[C@H]3CS(=O)(=O)C[C@H]32)CC1 1620638040 OBYYHUUTGZLCGU-SJORKVTESA-N 440.566 -0.518 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2OC)CC1 1684370916 WTQKWVPPZJDNKK-HUUCEWRRSA-N 445.542 -0.585 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CC(=O)N2CCOCC2)CC1 1690113715 RQAPLFMDQFECNG-JOCHJYFZSA-N 446.552 -0.067 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCSC2)CC1 1722437718 PLXQWQRXCRBICR-MAUKXSAKSA-N 425.580 -0.197 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1750077576 WPBLHABEBDJDOH-UONOGXRCSA-N 433.556 -0.163 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)N1CCN(CC)CC1 1760195238 ZJMMXONUOCVGIL-ROUUACIJSA-N 435.598 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1760521090 JGTPTNRTLWEUAD-ZIAGYGMSSA-N 439.542 -0.703 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)cc1 1647907726 SFECRPJANWDPJZ-AWEZNQCLSA-N 431.474 -0.594 30 10 IBEE C=C(C)Cn1c(CN2CCCC2=O)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1705727770 ANPZXYSRYQATTC-UHFFFAOYSA-N 443.512 -0.557 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@]2(CCS(=O)(=O)C2)C1 1705894240 QVVLRWVRDKSXHP-IBGZPJMESA-N 436.538 -0.169 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@]2(CCO[C@@H]2C)C1 1740952060 TVSXRCQJYSANLL-IYOUNJFTSA-N 442.542 -0.425 30 10 IBEE C=C(C)COCCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1749211154 UODSDFVOXILWNW-OAHLLOKOSA-N 431.497 -0.746 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1749677922 PAYXFOXAACZJMQ-INIZCTEOSA-N 427.513 -0.002 30 10 IBEE COCCN(CC(=O)N1C[C@H](CN2CCC3(CC2)C[C@H]3C#N)CC1=O)S(C)(=O)=O 1857202666 WFARFNGVIBDKNZ-HOTGVXAUSA-N 426.539 -0.105 30 10 IBEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1(C(N)=O)CN(C(=O)OC(C)(C)C)C1 2337288203 UJOYWMBZWJXZDF-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1 784318088 NZCCTTBDBHQMRU-UHFFFAOYSA-N 438.462 -0.173 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1359024857 XCNMEKBCNNGSCX-HNNXBMFYSA-N 445.567 -0.698 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCOCCN(C)C)CC1 1359045019 USJZIJQUHWAQDD-KRWDZBQOSA-N 431.541 -0.227 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)NCC=C)[C@@H]1CCS(=O)(=O)C1 1507640207 QEHQVGOFBWLZLU-OAHLLOKOSA-N 434.522 -0.671 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(CCCOCC)C[C@@H]2C)CC1 1631606161 YBRQFXBKHOPEDF-ROUUACIJSA-N 429.587 -0.082 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCN(Cc3ccccc3)C2=O)CC1 1633269397 WACPGUPPOQHACN-SFHVURJKSA-N 433.534 -0.028 30 10 IBEE CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(S(=O)(=O)N=S(C)(C)=O)CC2)CC1 1658649611 HRHCYTGHNFDWQO-INIZCTEOSA-N 448.615 -0.731 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(F)cc2CS(C)(=O)=O)CC1 1669791733 VSNRFVUBGJZHNZ-UHFFFAOYSA-N 432.499 -0.013 30 10 IBEE CNC(=O)[C@@H]1CN(c2nnc(-c3cccc(C#N)c3)n2CCS(=O)(=O)N(C)C)CCO1 1729680752 HPJQXLCBXNDNST-INIZCTEOSA-N 447.521 -0.341 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1740958688 FSNLHQFPUZJTRL-CQSZACIVSA-N 425.453 -0.490 30 10 IBEE CN(C)C(=O)CCN1CCC(NC(=O)C(=O)N2CCN(c3cccc(C#N)n3)CC2)CC1 561739207 BHBJMFXEARSRTH-UHFFFAOYSA-N 441.536 -0.339 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)CC1 728531943 MYAUOXAXZNJVPG-OAQYLSRUSA-N 437.500 -0.644 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1 1312045471 JWVCTFCSAJPHCT-UHFFFAOYSA-N 435.432 -0.298 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(OCC(=O)OC)c(OCC)c2)CC1 1471450796 JJOATPLWCKWXFN-UHFFFAOYSA-N 439.490 -0.138 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccccc2N2CCN(C)CC2)CC1 1678521568 YLUJEUBZVDCWIC-UHFFFAOYSA-N 434.566 -0.267 30 10 IBEE CCNC(=O)CN1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1695937405 ITMILHZPRCFFLV-ZZEZOPTASA-N 442.524 -0.060 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)C[C@H]1CCN(C(C)=O)C1 1705896863 AOBRHSSGCNZOGE-UKRRQHHQSA-N 441.558 -0.505 30 10 IBEE CCOCc1nnc(N2CCN3C(=O)NC[C@@H]3C2)n1CCN/C(O)=C1\N=CC=CC1=O 1710743626 MPMOBTGXWUFWEX-PHODEOQFSA-N 430.469 -0.445 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1cnn(C)c1C)[C@H]1CCS(=O)(=O)C1 1722366175 GGERJZIAKFQNRD-HOTGVXAUSA-N 431.522 -0.054 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc3c(c2)OCO3)nnc1N1CCO[C@@H](C(=O)NC)C1 1722694747 GOEMENQJNVMMPD-MRXNPFEDSA-N 428.449 -0.073 30 10 IBEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN(CCO)CCO)cc1=O 1870561173 BWOJYXFQUJKEHI-UHFFFAOYSA-N 449.529 -0.463 30 10 IBEE C=C(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1286592497 IOAMVERUNMTDTC-HNNXBMFYSA-N 438.554 -0.071 30 10 IBEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1286770961 PINNMIGTQLUDPX-AWEZNQCLSA-N 427.531 -0.352 30 10 IBEE N#Cc1ccc(N2C[C@H](C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2=O)cc1 1324577919 MQMGSQIDCJDHQE-QGZVFWFLSA-N 447.517 -0.368 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCC)CC1 1359045374 FGSRBAUKBFNVKR-INIZCTEOSA-N 438.554 -0.013 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cnccn2)CC1 1359332428 XKBOSVFLASRCOT-OAHLLOKOSA-N 446.537 -0.053 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1507640853 WYQDHKWKFLDGOF-FOIQADDNSA-N 448.549 -0.495 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(=O)NC)C1 1539706709 QUAAQRPYBGMHCS-ZIAGYGMSSA-N 428.515 -0.862 30 10 IBEE CCO[C@@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1547918295 DUTBWRFCUKHULN-RXVVDRJESA-N 447.540 -0.177 30 10 IBEE COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)C2=O)cc1 1618171731 JRFJYUAAFVJURW-VHKYSDTDSA-N 446.485 -0.141 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2cc(-c3ccccc3)on2)CC1 1632961078 STLPBMVGHWZDDS-UHFFFAOYSA-N 431.474 -0.317 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccncc2)nnc1N1CCN(CC(=O)N(C)C)CC1 1722700226 BBFMZYBJUFIATN-UHFFFAOYSA-N 426.525 -0.224 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCc2ccco2)CC1 1740696185 NVKCKSUEPARKPL-INIZCTEOSA-N 446.533 -0.155 30 10 IBEE C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(\N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 256003948 UEVKMCOZLJYVNG-JALZVVOVSA-N 444.440 -0.504 30 10 IBEE COCCn1c(=C(C#N)C(=O)N2CCOCC2)sc(=Cc2cnn3ccccc23)c1=O 729671532 KGKZPRLIRPKNTP-UHFFFAOYSA-N 439.497 -0.434 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1286814925 YEHCITXKKMDJSB-CQSZACIVSA-N 447.583 -0.016 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1300707439 ZFIMDIGAMHUKAW-SFHVURJKSA-N 443.552 -0.349 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1508084533 CHXCAXXMEOAHKL-HZPDHXFCSA-N 444.540 -0.726 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](OCCOC)C1 1540871459 MDPIYJCREQVODN-GJZGRUSLSA-N 427.527 -0.276 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(Br)cn(C)c2=O)CC1 1562457270 RQFAJDFIHRMJPS-UHFFFAOYSA-N 432.300 -0.235 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@]2(C)CN(C(=O)OC(C)(C)C)CCO2)CC1 1588199218 JMCLSHDAOJCWPH-GOSISDBHSA-N 430.527 -0.376 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCCS(=O)(=O)C2)CC1 1690130265 CSXWDYCWROQXHE-QGZVFWFLSA-N 434.566 -0.020 30 10 IBEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1690508776 PILSUHORXKWXCQ-HOTGVXAUSA-N 440.526 -0.068 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)CC)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1690659272 OQXLVCTVGZNULF-CQSZACIVSA-N 445.528 -0.440 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCC(=O)NC(C)C)[C@@H]1CCS(=O)(=O)C1 1760190079 XYENGHCRMDNLCA-CABCVRRESA-N 436.538 -0.229 30 10 IBEE C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(\N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21 138347537 UEVKMCOZLJYVNG-DIYAVIASSA-N 444.440 -0.504 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H](C[C@H]3COCC(=O)N3)c3ccccc32)C1=O 582082214 BIUGDVISUNHNER-KGLIPLIRSA-N 426.429 -0.001 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1286786000 METKJGBGEXYVJK-QWHCGFSZSA-N 430.469 -0.996 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(S(C)(=O)=O)CC2)CC1 1300721840 BCRLHUHAPJSRCQ-HNNXBMFYSA-N 448.549 -0.228 30 10 IBEE C=CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1359332327 UZZAAHCMRFPVLL-UHFFFAOYSA-N 436.538 -0.317 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2CCN(C(=O)COc3ccccc3)CC2)CC1 1455114598 FYXCXNYPXSSEDQ-UHFFFAOYSA-N 448.545 -0.084 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](COC)OC 1722383463 IBOHBGATWSHIOO-CVEARBPZSA-N 425.511 -0.655 30 10 IBEE C#CCN(c1nnc(C2CCC2)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1740622395 CLIHYZOUERZSDQ-CRAIPNDOSA-N 442.563 -0.278 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCN(C)C(=O)[C@@H]1C 1749657846 HVGOWZFSXAAHLA-AWEZNQCLSA-N 436.480 -0.110 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1760145834 WFJDIUHSBHPQSO-UONOGXRCSA-N 432.572 -0.180 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760518831 IXQFKRHSKQQVBY-MRXNPFEDSA-N 434.460 -0.734 30 10 IBEE C#CCNC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 254765195 NLVPOGMMACGFEW-ZHCJQAHYSA-N 428.394 -0.998 30 10 IBEE N#C[C@]12CN(C(=O)[C@H]3C[C@H](O)CN3C(=O)Cc3ccccc3F)C[C@H]1CS(=O)(=O)C2 1456613886 PJKJPWRUNXDHQR-JTWUUNPKSA-N 435.477 -0.273 30 10 IBEE N#Cc1cn(C2CN(C(=O)NC[C@@H]3CN(Cc4ccncc4)CCO3)C2)c(=O)nc1O 1479069395 VYCWHBBZZOUVSJ-QGZVFWFLSA-N 425.449 -0.317 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCN2CCOC2=O)CC1 1539431744 VWOLXIHYCYODKN-OAHLLOKOSA-N 439.542 -0.514 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1690659401 RMUMHAMHZUNTFY-CYBMUJFWSA-N 433.494 -0.149 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1705901355 JBXUQTZMUGZRNC-INIZCTEOSA-N 445.524 -0.393 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2CCc2cccnc2)C1 1712705972 DQSXFRGGCKWABB-SJORKVTESA-N 447.521 -0.023 30 10 IBEE CN(C1CCN(CC#CCN2CCC(N(C)S(C)(=O)=O)CC2)CC1)S(C)(=O)=O 560160306 UMYZDNMTIZDXMK-UHFFFAOYSA-N 434.628 -0.299 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NC)n(CCN3CCOCC3)c2=O)cn1 735068453 BPMYQYWMVBGHHY-UHFFFAOYSA-N 430.534 -0.902 30 10 IBEE C#CCn1c(=C(C#N)C(=O)NCCCOC)sc(=Cc2cnn(-c3ccccc3)n2)c1=O 758055478 PRUUZENZRHBJNN-UHFFFAOYSA-N 448.508 -0.221 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)O[C@]2(CCOC2)C1 1301501520 YRTMEVFERFRTEG-QMTMVMCOSA-N 439.538 -0.133 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@](C)(C(=O)NC)C1 1359334622 LWDSUMZFTPKMDI-IBGZPJMESA-N 438.554 -0.036 30 10 IBEE CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](N2C(=O)CNC2=O)C[C@H]1C(=O)OC 1470313232 XWQWXTFCPLKLIG-MJBXVCDLSA-N 436.465 -0.013 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(OC)CCOC1 1587639753 MUCMPUVDZBHYLW-HDMKZQKVSA-N 427.527 -0.126 30 10 IBEE COc1ccc([C@]2(C)NC(=O)N(CC(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)C2=O)cc1 1618171730 JRFJYUAAFVJURW-PNHOKKKMSA-N 446.485 -0.141 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@](F)(C#N)C3)n2C[C@@H]2COCCO2)C1 1620171067 RSHKRPPBJPANHC-CPUCHLNUSA-N 444.489 -0.532 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc3c(c2)CCS3(=O)=O)CC1 1670290023 ZPSHCUYRDRNHLL-UHFFFAOYSA-N 426.520 -0.689 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2([S@@](C)=O)CC2)CC1 1690112053 OWEZZDSTYLIIJF-PGGUUEOZSA-N 428.584 -0.445 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCOCCN(C)C)[C@H]1CCS(=O)(=O)C1 1748815006 MRWYEUGZSYBPJY-JKSUJKDBSA-N 438.554 -0.566 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC[C@@H]1C 1749668570 ACZFWVGEVPCUHH-UONOGXRCSA-N 428.515 -0.862 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCn3c(O)nnc3C2)CC1 475090911 AZZSEPKFJIAFIM-UHFFFAOYSA-N 431.478 -0.796 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@@H]1CCCO1 501994873 RBXOXNJNDAETJL-HNNXBMFYSA-N 431.518 -0.522 30 10 IBEE C#CCN=c1nc(N2CCC(C(=O)N(C)C)CC2)[nH]c(N2CCC(C(=O)N(C)C)CC2)n1 804327627 UFTLRPUYVCRASJ-UHFFFAOYSA-N 442.568 -0.052 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 1290930233 APYJNXKYEGMIQR-GFCCVEGCSA-N 449.576 -0.483 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCO1 1300671086 BQLVCSGONIIBLL-HZPDHXFCSA-N 427.527 -0.124 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1ccc(C(N)=O)nc1 1507659616 BMZPMMINFDDSJT-CQSZACIVSA-N 429.506 -0.107 30 10 IBEE N#Cc1ccc(N2CCC[C@H](NC(=O)NC[C@]34COCCN3C(=O)COC4)C2=O)cc1 1564547886 XXBVBBGDEILGBH-LAUBAEHRSA-N 427.461 -0.019 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(C[C@@H](C)C[C@H](C)C3)C2=O)CC1 1588199215 JIUFCUKJCQDEQR-GJZGRUSLSA-N 439.538 -0.655 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(S(=O)(=O)NCC)c2)CC1 1673502707 HKCHLUVHTCKYLN-UHFFFAOYSA-N 443.551 -0.720 30 10 IBEE C[C@@H]1C(=O)N(C)CCN1c1nnc(COc2ccc(C#N)cc2)n1CCNS(C)(=O)=O 1762698038 DQCNZQMVLSZVCB-CQSZACIVSA-N 447.521 -0.055 30 10 IBEE C[C@@H](C(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)n1cnc(C#N)n1 798744321 RNTUMRJBPBFXLK-AWEZNQCLSA-N 432.462 -0.213 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOC1=O 1587638159 CGWNMVNPSHHSAP-HUUCEWRRSA-N 440.526 -0.089 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCNC(=O)CC1 1595497210 UAWHUDBXJIRJMD-UHFFFAOYSA-N 432.506 -0.023 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C)C(=O)[C@H]1C 1690724933 ZCUFQEYRNNDYHG-KGLIPLIRSA-N 445.567 -0.552 30 10 IBEE CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 800665397 GTXIHJPSSNDUJT-JSGCOSHPSA-N 428.536 -0.051 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCO[C@H]1CCOC1 1286377479 XVRLSYWAQWMLRP-HOTGVXAUSA-N 427.527 -0.124 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCOC3)n2CCNS(=O)(=O)Cc2ccon2)CC1 1300700683 UKHIUVDPOSAEQQ-INIZCTEOSA-N 449.537 -0.355 30 10 IBEE CNS(=O)(=O)c1cc(NC(=O)CN2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)ccc1C 1473850409 MZOXXABNEYXZGW-SUMWQHHRSA-N 426.520 -0.288 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(CCOC)C(=O)C1 1508091549 MHCMJSBGUCJKCY-UHFFFAOYSA-N 430.513 -0.263 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(O)CCO[C@H]1C)[C@H]1CCS(=O)(=O)C1 1705565657 IPBOVPIFXWJGQT-XMDUPGNXSA-N 437.522 -0.604 30 10 IBEE C#CCCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@]1(OC(C)C)CCOC1 1722341403 XLEQZPZYCUJPCO-IERDGZPVSA-N 430.509 -0.121 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCN(S(C)(=O)=O)C2)CC1 1722429015 FSOPZMRZZAWZRW-QGZVFWFLSA-N 449.581 -0.449 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN3CCOC[C@@H]3C2)n1Cc1ccc(C#N)o1 1751237035 UNIYYJIHSPLJJQ-KGLIPLIRSA-N 435.510 -0.078 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCCS1(=O)=O 1760464619 LLEFOWXKZWVLDQ-CQSZACIVSA-N 448.571 -0.731 30 10 IBEE C#CCN(C(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O)[C@H]1CCS(=O)(=O)C1 729331766 HCMYVCAXCWDJIC-HNNXBMFYSA-N 443.547 -0.472 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(S(=O)(=O)NC)ccc2C)CC1 1199994816 QLQAREOJXIXSAA-UHFFFAOYSA-N 429.524 -0.480 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCNC(=O)[C@@H]1CC 1286783989 SIZGYKAFPKNDMH-INIZCTEOSA-N 436.480 -0.062 30 10 IBEE COc1cc(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)ccc1C#N 1544728817 ULHHTMPGXSEZJV-HNNXBMFYSA-N 427.504 -0.158 30 10 IBEE C#CCN(C(=O)NC1CN(S(=O)(=O)c2ccc(OC)cc2)C1)[C@@H]1CCS(=O)(=O)C1 1682368556 BHNJVPKSYPPDLY-OAHLLOKOSA-N 441.531 -0.100 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N(CC#C)[C@H]1CCS(=O)(=O)C1 1705524952 VQQJPAQPFXQWMR-GJZGRUSLSA-N 427.552 -0.072 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCSC[C@H]1C 1749669127 HSLTUPPGPTWSMN-ZIAGYGMSSA-N 444.583 -0.145 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@H]1CCCO1 505700227 NVSBENSUEWPBLO-CQSZACIVSA-N 431.518 -0.604 30 10 IBEE C#CCN(C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1)[C@H]1CCS(=O)(=O)C1 774195947 GGJRQRUORCWIKR-INIZCTEOSA-N 434.522 -0.653 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1286791443 ZPIFQSMLAWTKCS-AWEZNQCLSA-N 439.542 -0.827 30 10 IBEE COc1ccccc1[C@]1(C)NC(=O)N(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1=O 1463163767 PMGBIWOMVFOTPL-QTJFZDIUSA-N 446.485 -0.141 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)n2nnnc2C)CC1 1632960843 NDKHKHGLZGFRSQ-QGZVFWFLSA-N 435.485 -0.484 30 10 IBEE C#CCN(c1nnc(COCC)n1CCC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1760193065 SGGIXULAUIZZNQ-MRXNPFEDSA-N 439.538 -0.310 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1ccco1 1300464340 BLFZHNZIAVMOCI-HNNXBMFYSA-N 436.494 -0.297 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1539265212 DOUHUPHGXHFDGE-QGZVFWFLSA-N 446.537 -0.555 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1595477771 ZMUPXKPQFNMIQH-DZGCQCFKSA-N 436.542 -0.633 30 10 IBEE N#Cc1cn(CCO)c(=O)n(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)c1=O 1614709082 UKJVAKHSJIMWJM-UHFFFAOYSA-N 431.493 -0.485 30 10 IBEE C#CCN(c1nnc(C2CC2)n1C[C@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1705566433 OIAYXVCXCIBKND-WMLDXEAASA-N 428.536 -0.668 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(C)COCCO1)[C@H]1CCS(=O)(=O)C1 1740615989 PKDGXEHPUGYMEV-KXBFYZLASA-N 439.538 -0.152 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@@H]1CCCCN(C(=O)CN2CCCS2(=O)=O)C1=O 1854098260 GVLPYYIECSAMKJ-CVEARBPZSA-N 426.539 -0.352 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@@H](O)CNC(=O)OC(C)(C)C)n1 2247817065 RIVCDMZQSWWJSX-LLVKDONJSA-N 425.295 -0.270 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2CCc3cc(OC)c(OC)cc3C2)CC1 1455115863 SXYSLOQUFQXHLD-UHFFFAOYSA-N 436.534 -0.326 30 10 IBEE CN(c1nnc(-c2cccc(C#N)c2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1552919481 DTCGKTTUKMRVNU-OAHLLOKOSA-N 438.535 -0.011 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)CC(=O)N1CCOCC1 1690723728 ZMWIUKCTHQBCTI-CQSZACIVSA-N 440.526 -0.875 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@@](=O)CC 1760205496 CESFQOYXSBDPBU-RXAIFQJESA-N 427.552 -0.548 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@]2(CCOC2)C1 1760516580 QWPOSKOWCRIOQB-CXAGYDPISA-N 428.515 -0.814 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1772566446 HNRXCBZEJGYMNP-INIZCTEOSA-N 444.540 -0.724 30 10 IBEE C#CCN(CC(=O)N(CC)c1c(N)n(CCCC)c(=O)[nH]c1=O)[C@H]1CCS(=O)(=O)C1 111048373 ULAHPWIMSAWNJT-AWEZNQCLSA-N 439.538 -0.606 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc3c(c2)CCO3)c(=O)n1CCN1CCOCC1 515683958 QCRYPTQIZOSCRM-UHFFFAOYSA-N 440.525 -0.574 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnc(CNC(=O)OC(C)(C)C)nc2)CC1 1152974496 UPJVGSTZLSZOAC-UHFFFAOYSA-N 438.510 -0.273 30 10 IBEE CS(=O)(=O)c1cnn(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 1190185059 DQLLJKCBPGRYCD-UHFFFAOYSA-N 437.503 -0.309 30 10 IBEE CS(=O)(=O)C1(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@H](C#N)C2)CC1 1302426736 DTIQJDVQMYCTJB-CHWSQXEVSA-N 429.524 -0.514 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCO[C@H]2C)CC1 1539430695 LHMFNCFCBCBPER-MPGHIAIKSA-N 426.543 -0.817 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCS(=O)(=O)[C@@H]2COCC[C@@H]21 1570201415 APCQQAZCHJYXHK-VBNZEHGJSA-N 427.504 -0.360 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NCCNC(=O)c2ccc(Br)cn2)C1=O 1586100696 IDDDKGPLYDBUGJ-UHFFFAOYSA-N 438.238 -0.333 30 10 IBEE COCCn1c(C(=O)N2CC(Oc3cccnc3C#N)C2)cc2c(=O)n(C)c(=O)n(C)c21 1891427705 LEHZFRZSCDPCRO-UHFFFAOYSA-N 438.444 -0.145 30 10 IBEE Cc1cc(N2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)n2ncnc2n1 581040906 WAICHHNMTFVTFA-UHFFFAOYSA-N 440.489 -0.069 30 10 IBEE CCS(=O)(=O)NCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1 1314551956 HEEVAOYGRXZSPA-CJNGLKHVSA-N 448.546 -0.048 30 10 IBEE C=C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1690375536 NFSOLTDJMPNTDK-YOEHRIQHSA-N 430.552 -0.114 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCO[C@H]2CCOC2)CC1 1722431370 OPVJBQXDGCJPNV-SJORKVTESA-N 440.570 -0.161 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1760553950 MWIYIWAKULEMCQ-OAHLLOKOSA-N 434.526 -0.165 30 10 IBEE C=CCN(C[C@H]1CC(=O)N(C(=O)C2CN(S(=O)(=O)C3CC3)C2)C1)[C@@H]1CCN(C)C1=O 1857276436 AVMOGUQCKIWSTF-RHSMWYFYSA-N 438.550 -0.496 30 10 IBEE CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc(N)c4O)C[C@H]3C[C@@H]12 101159934 ZZLPMVKBERHMQN-CROFIWJMSA-N 429.429 -0.454 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(ccc(N)c4O)C[C@@H]3C[C@@H]12 504122987 LRJNBPUJLBQLEI-VMGJRGSBSA-N 429.429 -0.297 30 10 IBEE biogenic Cn1cc(I)c(=O)n(CCS(=O)(=O)c2ccc(C#N)cn2)c1=O 566935811 ITTDFCCTSIPJBU-UHFFFAOYSA-N 446.226 -0.108 30 10 IBEE COC(=O)[C@]1(N2CCN(C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)CC2)CCOC1 1167322453 ZNMNYPUHJCIJTN-FQEVSTJZSA-N 435.502 -0.051 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@H](COC)OC)[C@H]1CCS(=O)(=O)C1 1507639813 MGQKVTAVPWOZNE-HOTGVXAUSA-N 439.538 -0.311 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCO[C@@H]1C)[C@H]1CCS(=O)(=O)C1 1588024414 BUPAYDCOJGVFII-ZRGWGRIASA-N 439.538 -0.417 30 10 IBEE O=C(CC/N=C1/NS(=O)(=O)c2ccccc21)N1CCOC2(CCS(=O)(=O)CC2)C1 1637579353 AIBPVNKLYKOKAB-UHFFFAOYSA-N 441.531 -0.079 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccc(OC)cc2)CC1 1644285732 YRNUHWMGJRQHON-SFHVURJKSA-N 434.518 -0.088 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)NC)CC1 1722689812 AITKVNXQVDHQLB-GFCCVEGCSA-N 427.531 -0.847 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CC)CCS(C)(=O)=O 1748751707 KZWOTYJBIBJCNM-HNNXBMFYSA-N 447.583 -0.105 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCC(=O)NC1CC1)[C@@H]1CCS(=O)(=O)C1 1760188543 PFUVXUOEABDTKA-CVEARBPZSA-N 448.549 -0.085 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCOC2)CC1 1760265001 KLIDIVMTCLDZFW-OAQYLSRUSA-N 430.509 -0.369 30 10 IBEE C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@@H](O)[C@H]21 145498419 JBIWCJUYHHGXTC-LCSQKWOASA-N 444.440 -0.348 30 10 IBEE N#CCN1CCC(NC(=O)C(=O)N2CC(S(=O)(=O)N3CCc4ccccc43)C2)CC1 588126061 ZCWGOGBWECXLGO-UHFFFAOYSA-N 431.518 -0.306 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(C)c2)c(=O)n1CCN1CCOCC1 609220277 BXPVVUYPJKOTMN-UHFFFAOYSA-N 430.505 -0.061 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCOCC)CC1 802613357 COXSSGMDWWGLOM-KRWDZBQOSA-N 440.570 -0.207 30 10 IBEE CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(=N)NO)CS[C@H]12)c1ccco1 1082867804 PBWFOHUBLCXQGP-WVIRHPHLSA-N 439.406 -0.701 30 10 IBEE CCn1c(=O)c(=O)n(CC(=O)NC2(C#N)CCC2)c2cc(S(=O)(=O)N(C)C)ccc21 1188366557 ZDMDSLJNOQAFNF-UHFFFAOYSA-N 433.490 -0.004 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H](CC(N)=O)NC(=O)c2ccccc2Cl)CC1 1297515886 CFFZFXGVFCUPFZ-INIZCTEOSA-N 433.896 -0.793 30 10 IBEE C#CCN(C(=O)Cc1c(C)nn(-c2cncc3nnnn23)c1C)[C@@H]1CCS(=O)(=O)C1 1320027198 JMZGBVKXBMKZNK-CQSZACIVSA-N 428.478 -0.487 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1508071912 NNYOZVLVEWSEFS-UHFFFAOYSA-N 429.485 -0.695 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NCc2c(I)cnn2C)C1=O 1597794033 IZWCPRFURSYSGR-UHFFFAOYSA-N 431.190 -0.382 30 10 IBEE COC(=O)[C@@H]1CN(C)C(=O)CN1CC(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1 1655004780 FBESOYSKZDWQJP-ROUUACIJSA-N 431.468 -0.150 30 10 IBEE CCNC(=O)CN1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1695937404 ITMILHZPRCFFLV-CZIZESTLSA-N 442.524 -0.060 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@](C)(O)CCOC)CC1 1705648015 OZKYZPQXDHXPJT-IERDGZPVSA-N 432.525 -0.018 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCOCC(F)F 1740639338 AFNVXBCRTIPIHN-CQSZACIVSA-N 431.465 -0.035 30 10 IBEE C#CCn1ccc(CN(CCOC)C(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)n1 788821065 WMJYSXIXQXWBRH-MRXNPFEDSA-N 435.506 -0.343 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCOCCN(C)C)[C@H]1CCS(=O)(=O)C1 1507630890 JJQKDGGUYVUPAP-INIZCTEOSA-N 433.538 -0.060 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN2CCOC[C@H]2C)CC1 1507722420 WMDIFKNPUPLSSF-IAGOWNOFSA-N 439.586 -0.636 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCc2nn(C)c(=O)cc2C1 1540874160 XEOQYHVXCHPXTB-UHFFFAOYSA-N 426.481 -0.641 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)NC(C)C)CC2)cc1 1556977144 DHKPVEZWUWQBJG-UHFFFAOYSA-N 428.536 -0.401 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCO[C@H]1C 1705583446 YJMCHGYKDJFXIZ-TXPKVOOTSA-N 437.522 -0.776 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)[C@H](C)C1 1705930866 XTXGQNPENIJHSN-OLZOCXBDSA-N 448.571 -0.844 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN3C(=O)NC[C@@H]3C2)nnc1[C@@]1(OC(C)C)CCOC1 1749682026 NFIXXDNVDJPQFW-FOIQADDNSA-N 433.513 -0.165 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(C)COC1)[C@H]1CCS(=O)(=O)C1 1760181779 BNDJYZKARGCOAZ-KGLIPLIRSA-N 445.567 -0.449 30 10 IBEE CNS(=O)(=O)c1ccccc1N1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)CC1 410122846 NRIYTGUEFCQQGI-AWEZNQCLSA-N 429.524 -0.814 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)NCCOC)n(C[C@@H]2CCCO2)c1=O 512720726 OPQQLASSUMVFLJ-HNNXBMFYSA-N 431.518 -0.429 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)N[C@@H](C)COC)n(C[C@@H]2CCCO2)c1=O 512726628 ZIXVPFBASLVSAE-HOCLYGCPSA-N 445.545 -0.041 30 10 IBEE CCOCCS(=O)(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 532326897 VBFYCDIJOGPIJZ-UHFFFAOYSA-N 444.535 -0.653 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)N(C)OC)cc2)CC1 1214207467 FYSRSWRFPCWRBA-UHFFFAOYSA-N 445.523 -0.514 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](c2ccccc2)N2CCOCC2)CC1 1222221572 WBZYUBHSYLXAJB-IBGZPJMESA-N 435.550 -0.145 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H]2NC(=O)CC[C@@H]2C1 1300734531 WMCXNFZRDDICBC-BFHYXJOUSA-N 426.568 -0.031 30 10 IBEE C#CCSCCn1c([C@H](C)OCCOC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1300740648 ABVGABOJJNVEDS-GJZGRUSLSA-N 436.538 -0.485 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNC(=O)c1cc[nH]n1 1358994372 LLJWUZBVXAGDQV-OAHLLOKOSA-N 429.506 -0.204 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1508427262 YWCZUPBHKNZGIK-SOUVJXGZSA-N 428.515 -0.378 30 10 IBEE C#CCN(c1nnc(Cc2ccncc2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1588064672 MSSRWTJHCJHCKE-MRXNPFEDSA-N 437.547 -0.065 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)N(CC)C3=O)CC1 1588199699 WAAOALIGALJYFM-UHFFFAOYSA-N 440.503 -0.924 30 10 IBEE Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(S(=O)(=O)NC(C)C)CC3)CC2)o1 1643072747 CUVJJAUOBXDQJW-UHFFFAOYSA-N 439.542 -0.636 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1690288168 LAOGMHAMSJNWNM-ZIAGYGMSSA-N 425.515 -0.599 30 10 IBEE C=CCS(=O)(=O)CCn1c(CC)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1722726752 CEDMHGFEANIDIF-UHFFFAOYSA-N 440.570 -0.578 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1740623248 QJTUUYGDUNEMRC-TYILLQQXSA-N 434.522 -0.666 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCNS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1748816973 BSRHYULDVDLEGX-GJZGRUSLSA-N 445.567 -0.652 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N(CC(N)=O)Cc1ccccc1 2247876833 WRNPWMFQWXSCNU-UHFFFAOYSA-N 435.315 -0.210 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(CCOCC)c2=O)cn1 735069108 QDBJJBDZLDZONO-UHFFFAOYSA-N 445.545 -0.085 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(=O)NC)CC1 1300411744 WMPJTRUSKDONBW-INIZCTEOSA-N 438.554 -0.013 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1301588230 DMHYXJIUDRMPLO-HNNXBMFYSA-N 449.537 -0.031 30 10 IBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCO[C@@]2(CCS(=O)(=O)C2)C1 1639950598 UNNNFMZWHQOELX-GUYCJALGSA-N 427.504 -0.359 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(=O)n1C 1656778633 IBEZAVBJCWHMGN-UHFFFAOYSA-N 449.464 -0.601 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)n2)c(=O)n1C[C@H]1CCCO1 479389811 FQSIPYPMYJSEQC-OAHLLOKOSA-N 444.513 -0.242 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCO[C@@H]1CCOC1 1286377478 XVRLSYWAQWMLRP-CVEARBPZSA-N 427.527 -0.124 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccn(C)n2)CC1 1539480552 BNIYWIFCJJFWDU-INIZCTEOSA-N 445.549 -0.072 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@@H]1COCCO1 1588385829 KPPRUWVYPKBJCZ-HZPDHXFCSA-N 427.527 -0.124 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N[C@H]2CCCC[C@@H]21 1595550694 HPEGEVPYVBSCPI-ILXRZTDVSA-N 436.538 -0.270 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCCN(CCC)C(=O)C1 1595550712 ICZGSBWXIYLMOC-HNNXBMFYSA-N 438.554 -0.069 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2C)CC1 1625583519 VTMIKCYZAGXHJK-UHFFFAOYSA-N 443.551 -0.138 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)c(OC)c([N+](=O)[O-])c2)CC1 1665178615 DLJAQYNKEQOQEF-UHFFFAOYSA-N 436.443 -0.484 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc(C)s1 1740640017 HXKHCTKGHLYRSU-AWEZNQCLSA-N 435.535 -0.108 30 10 IBEE C=C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCOC2)CC1 1740825679 RENLWYSTJPVROG-CRAIPNDOSA-N 427.527 -0.081 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cc(C)cn1 1760206275 VDTHQVCZIYGATL-KRWDZBQOSA-N 431.522 -0.111 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1286508830 KPBNTPQMCBTUIN-CQSZACIVSA-N 442.567 -0.696 30 10 IBEE C=C(Cl)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1301043784 DLDGGMVIXZEYFE-CHWSQXEVSA-N 445.933 -0.423 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)N(C)C)[C@H]1CCS(=O)(=O)C1 1588028963 BBGLPAJVBNIMGN-ILXRZTDVSA-N 446.599 -0.535 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN([C@@H](C)C(=O)NC2CC2)CC1 1595544028 FFJLMQMEZAMZJX-JKSUJKDBSA-N 431.541 -0.127 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)CC1 1632960879 OQGCZCUQVUWTEM-QGZVFWFLSA-N 433.534 -0.386 30 10 IBEE C[C@@H]1CN(c2nnc([C@H]3CCOC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC(=O)N1C 1693799418 AKKQVBORAAWHQV-OFGXNVERSA-N 429.481 -0.025 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)C[C@H]1CCN(C(C)=O)C1 1705896861 AOBRHSSGCNZOGE-DZGCQCFKSA-N 441.558 -0.505 30 10 IBEE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2303957197 SOVNCBCTBOTVBZ-UHFFFAOYSA-N 444.319 -0.554 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@](C)(O)CCOC)[C@@H]1CCS(=O)(=O)C1 1300479211 JMXONRGNSBADIY-DNVCBOLYSA-N 441.554 -0.170 30 10 IBEE N#C[C@H](C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)c1nc(O)c2ccccc2n1 1319877412 CJOGARDDWSAKTN-QGZVFWFLSA-N 438.488 -0.012 30 10 IBEE N#C[C@@]12CN(C(=O)CCC(=O)N3CCN(c4ccccn4)CC3)C[C@H]1CS(=O)(=O)C2 1652521920 ZQLGIDIERPXDSL-JXFKEZNVSA-N 431.518 -0.093 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2ncccn2)CC1 1690723682 YFMIUDKZPSWSOZ-OAHLLOKOSA-N 446.537 -0.053 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC(=O)NCC(F)F)[C@H]1CCS(=O)(=O)C1 1748811657 JVTRSMCSQURDHF-ZDUSSCGKSA-N 441.464 -0.313 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](COC)OC 1748892566 RGKJXLNWIUYVEZ-IAGOWNOFSA-N 439.538 -0.265 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1760205490 CAYUTRAFNLVHRF-MRXNPFEDSA-N 436.538 -0.448 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1CCN1CCOCC1 502017164 LXDXFABKXUXSPM-UHFFFAOYSA-N 430.534 -0.997 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cncn1 1300805495 FMYJUTYFGIACBK-MAUKXSAKSA-N 434.526 -0.105 30 10 IBEE CC(C)(C)OC(=O)COCCOCCNC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1313397220 DUHLDMVZEZYXBN-KSSFIOAISA-N 431.511 -0.059 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1540901673 LXKQTEOUBPNUJR-AWEZNQCLSA-N 428.540 -0.097 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1740623245 QJTUUYGDUNEMRC-BIENJYKASA-N 434.522 -0.666 30 10 IBEE C#CCSCCn1c(Cc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1749040158 PGTTVRYFBMTVNO-MRXNPFEDSA-N 425.518 -0.223 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)CC1 1175515325 XJYWKQQWIIDTOD-UHFFFAOYSA-N 428.536 -0.401 30 10 IBEE C#CCSCCn1c(Cc2cccnc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1300766826 LLQPCJKPIAAJAT-INIZCTEOSA-N 425.518 -0.223 30 10 IBEE N#C[C@H]1CN(c2nnc([C@@H]3CCCOC3)n2CC2(O)CCS(=O)(=O)CC2)CCO1 1505322087 IKSCOYMRNXVUFR-CABCVRRESA-N 425.511 -0.159 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@H]1CCC(=O)N1)[C@@H]1CCS(=O)(=O)C1 1507623389 WKWQQGZMFDNXPO-HUUCEWRRSA-N 434.522 -0.581 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCNS(C)(=O)=O)CC1 1539429720 BZBWMSXEGNBCBV-GOSISDBHSA-N 426.543 -0.765 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)c(=O)n1CCO 1652167348 PWIRIPQMBGATBA-UHFFFAOYSA-N 439.472 -0.265 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCSC1 1705495572 RQLPERHKKQTNAX-GRDNDAEWSA-N 429.568 -0.063 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@@](C)=O)CCC1 1705551991 UHMQZPAQKPSAGD-PGGUUEOZSA-N 429.568 -0.018 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(S(C)(=O)=O)CC1 1722686228 VOAUPNCQBABJQC-CQSZACIVSA-N 448.571 -0.731 30 10 IBEE C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N2CCOCC2)CC1 508893878 ISOHIKMSBRFSGD-OAHLLOKOSA-N 441.558 -0.945 30 10 IBEE C=CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn(-c3ccccc3)n2)c1=O 837286202 UEEHABBVROAJDX-UHFFFAOYSA-N 436.497 -0.058 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2ccccc2S(=O)(=O)C(F)F)CC1 1175514929 KRFBSGABVJAVFY-UHFFFAOYSA-N 435.474 -0.163 30 10 IBEE C=C(Br)Cn1c([C@@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286542046 QPHIYHIGFOLBJE-NEPJUHHUSA-N 425.287 -0.162 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@]2(C)C[C@@H](O)CN2C(=O)OC(C)(C)C)CC1 1302924672 QPMPLBMSUUIOKF-KDOFPFPSSA-N 430.527 -0.641 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1539517731 ROZAVBIFSXKFEG-AWEZNQCLSA-N 447.608 -0.454 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CC(=O)NCC1CC1)[C@@H]1CCS(=O)(=O)C1 1689988700 UQWXQZYKSLLKBB-OAHLLOKOSA-N 429.506 -0.112 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1748806164 ZYJGUDTUSKZXAQ-STQMWFEESA-N 433.556 -0.714 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](COC)C1 1749670813 WLTYSYYDEMRGGN-LSDHHAIUSA-N 442.542 -0.614 30 10 IBEE CS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1 1750204185 FXZMXARQTZSSHK-CQSZACIVSA-N 446.555 -0.604 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCOCC)CC1 1760265822 JXHMIMPWWOMTOQ-CQSZACIVSA-N 426.543 -0.109 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC2(CC1)COC(=O)N2 1760522561 WKSKFMCBESGKRS-ZDUSSCGKSA-N 438.510 -0.439 30 10 IBEE CS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(c2ccc(C#N)cn2)CC1 1771367809 HWMLFIKBXJSVRG-INIZCTEOSA-N 446.537 -0.076 30 10 IBEE Cn1ccc(C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(C[C@H]3CCCO3)c2=O)c1 763437645 OSHRLAHMZLJCGC-MRXNPFEDSA-N 428.514 -0.211 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2CCS(=O)(=O)N(C)C)CC1 1286489887 HDGSJFFITXZRQR-UHFFFAOYSA-N 448.553 -0.464 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1301587012 WTLKMHGXDXLYFZ-UONOGXRCSA-N 437.526 -0.614 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(CC(=O)NCC)CC1 1508140701 PQBLLSBFQZJGRG-UHFFFAOYSA-N 448.553 -0.406 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CC(=O)N(C)C[C@H]1C 1540866585 SEEIUYNTIKJPDC-CQSZACIVSA-N 436.480 -0.110 30 10 IBEE C#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 1666541700 AIRAUCZNRHOFGB-MRXNPFEDSA-N 432.545 -0.509 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(c3ccccc3OC)C2=O)CC1 1680530911 RIXLSQIODPWGCF-OAHLLOKOSA-N 435.506 -0.405 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1NC(=O)CC1(C)C 1705583325 VJUGNJFDIFPRHA-HZPDHXFCSA-N 448.549 -0.402 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1705612825 PSYAPVBBQHSSTH-XHSDSOJGSA-N 427.527 -0.390 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1749600400 XRQKLDDTOXIYDX-HNNXBMFYSA-N 447.583 -0.146 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1C[C@H](OC)[C@H](OC)C1 1749738499 NTGJZNSZEXVGJZ-GASCZTMLSA-N 427.527 -0.149 30 10 IBEE C=CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1359209033 ZEGGPZRLFZVJKA-QWHCGFSZSA-N 425.515 -0.999 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC 1587641349 ZLUKOTWTNWGNGT-ZIAGYGMSSA-N 433.556 -0.496 30 10 IBEE Cc1nc(N2CCOCC2)nc(O)c1CCC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1 1618171933 TYWRYUIBGUTXQI-IFXJQAMLSA-N 435.506 -0.343 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 1671159132 NLHIUDBWRVIUDS-UHFFFAOYSA-N 448.910 -0.555 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(CS(C)(=O)=O)ccc2OC)CC1 1671226878 SURLXQIJLIUGMW-UHFFFAOYSA-N 444.535 -0.143 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@H]2CC=CCO2)C1 1731013466 CERYXLCGCLZKMP-JYJNAYRXSA-N 438.510 -0.315 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1740960073 KOCJKAUQMFJTLS-KGLIPLIRSA-N 445.567 -0.504 30 10 IBEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3cnn(C)c3)[nH]2)CC1 253568837 LSGWMXXLJHBDON-UFWORHAWSA-N 448.557 -0.255 30 10 IBEE C#CCSCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1286504861 QRAJUTQHDRHYQO-HNNXBMFYSA-N 445.549 -0.477 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1ncn(C)n1)[C@H]1CCS(=O)(=O)C1 1507622890 OKIFSTCZQDGFHO-AWEZNQCLSA-N 432.510 -0.682 30 10 IBEE C#CCN1CCC[C@H]1C(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1539729113 OELRGJSBUPVDEJ-IBGZPJMESA-N 447.561 -0.151 30 10 IBEE Cc1ccc(Cn2c([C@@H](C)NS(C)(=O)=O)nnc2N2CCO[C@H](C#N)C2)c(=O)n1C 1761780405 FJGJFQVGHXRQOE-UKRRQHHQSA-N 435.510 -0.328 30 10 IBEE C=CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1)C1CC1 1286737433 MEQHMGWLMYKBBK-DYVFJYSZSA-N 430.552 -0.115 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(O)CCN(C)C2)CC1 1760270795 AIOJSRRAUJFVNI-QFIPXVFZSA-N 443.552 -0.567 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)C1=O 501449499 TXTKPINMVRJGNZ-DLBZAZTESA-N 439.472 -0.322 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCC1 1359023960 BOPPZLBCOBHCPK-HNNXBMFYSA-N 427.527 -0.388 30 10 IBEE N#C[C@@]12CN(C(=O)N[C@@H]3CCCN(CCN4CCOCC4)C3)C[C@H]1CS(=O)(=O)C2 1565266770 UZWGXPAJYVDPME-SCTDSRPQSA-N 425.555 -0.637 30 10 IBEE C#CCN(C(=O)N[C@@H]1CCS(=O)(=O)C2(CC(C(=O)OC)C2)C1)[C@@H]1CCS(=O)(=O)C1 1685597689 LIICKTUMTDTOPT-NWPKHEMWSA-N 446.547 -0.283 30 10 IBEE Cc1nnc(N2CCN(C(=O)[C@@H]3CCCN3C)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1726399450 BLPDURJOZYHOPQ-RUNIHZNKSA-N 442.524 -0.144 30 10 IBEE C#CCN=c1nc(N2CCN3C(=O)OCC[C@H]3C2)[nH]c(N2CCN3C(=O)OCC[C@@H]3C2)n1 804584261 QXGDQDCEGAFRKS-GASCZTMLSA-N 442.480 -0.600 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCNC(=O)c2cc[nH]n2)CC1 1286492193 DPYYNIUBXICOQC-INIZCTEOSA-N 440.508 -0.099 30 10 IBEE C=C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1301065790 JGFGPNSGDGTCRO-CJNGLKHVSA-N 433.556 -0.406 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C2CC2)C(=O)C1 1358930315 SGUGRVLDPMXLNB-MRXNPFEDSA-N 436.538 -0.165 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@]2(CCC(=O)N2)C1 1507589183 USYRPHMMXRRPHV-KXBFYZLASA-N 436.538 -0.117 30 10 IBEE CC(=O)NCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1508393026 BNJXSASTAJSBRS-WMLDXEAASA-N 443.505 -0.421 30 10 IBEE N#C[C@@]12CN(C(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)C[C@H]1CS(=O)(=O)C2 1536179071 AWEZFHXNCQKNQI-HKUYNNGSSA-N 437.543 -0.073 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1539266158 MQJHSBQGKABGDC-GVDBMIGSSA-N 437.522 -0.776 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccncc2)nnc1N1CCN(CC(=O)NCC)CC1 1540873144 ORIBTWUGARCVGB-UHFFFAOYSA-N 426.525 -0.176 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCNS(C)(=O)=O 1748752240 SUHBRPTXJSJMQI-AWEZNQCLSA-N 448.571 -0.990 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCCNS(=O)(=O)CC)CC1 1748994127 BADMQLDAEOMHAQ-UHFFFAOYSA-N 437.570 -0.515 30 10 IBEE N#CCCN1CC[C@H](N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)C4CC4)C3)C(=O)C2)C1 1855097479 GDIJDLHDMOZLRZ-SJORKVTESA-N 437.566 -0.151 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOCC1 1301587882 AMOXFVIQXJDMLJ-CQSZACIVSA-N 449.555 -0.952 30 10 IBEE C#CCCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N(C)C)CC1 1358905320 XDIFESUEMWCOCM-MRXNPFEDSA-N 439.586 -0.098 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(CN3CCN(C)CC3)c2)CC1 1477772723 NQZGUWXTXAWEOX-UHFFFAOYSA-N 448.593 -0.271 30 10 IBEE C[C@]1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C#N)C2)CCCO1 1542017885 BAHUINNZKHIGLG-HDMKZQKVSA-N 440.526 -0.091 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2([S@](C)=O)CCC2)CC1 1588741905 KJFUDXSMSSSQDP-JMGYQRAPSA-N 442.611 -0.055 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1588984878 LKCNLYREHDOUCD-BFHYXJOUSA-N 445.567 -0.385 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(CN3CCS(=O)CC3)cc2)C1=O 1638585953 RJHYLMOEZBWXMK-UHFFFAOYSA-N 432.502 -0.156 30 10 IBEE C#CCN(CC#CC)c1nnc(CN2CCCC2=O)n1CC1(O)CCS(=O)(=O)CC1 1705600929 QKTBAKUMHJVHGS-UHFFFAOYSA-N 433.534 -0.197 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCN(C)CCOC)[C@@H]1CCS(=O)(=O)C1 1722367177 MAZUVEZXZRIXQC-IAGOWNOFSA-N 425.555 -0.013 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1723778338 GFQPKVOTHVXJHS-KKUMJFAQSA-N 428.515 -0.235 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@H]2CS(=O)(=O)c3ccccc3O2)CC1 1152974265 QVOTZIJAGYMXPA-AWEZNQCLSA-N 427.504 -0.777 30 10 IBEE COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc1 1456227845 ZISAYCZEWQPECL-DCGLDWPTSA-N 427.504 -0.241 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCN2CCOC2=O)CC1 1507730163 NPPXBIFYKWESOZ-INIZCTEOSA-N 436.538 -0.222 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ncc(F)cn2)CC1 1508087848 QHEMSUXYHPVPHM-AWEZNQCLSA-N 429.460 -0.213 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1Cc1nncn1CC)[C@@H]1CCS(=O)(=O)C1 1740622207 APCKAOWOQMDOBB-ZIAGYGMSSA-N 432.510 -0.484 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)no2)CC1 1748990457 XEDAFMWCHUQNNV-KRWDZBQOSA-N 449.537 -0.289 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1 24381084 NDRPZRHCNZJMHY-UHFFFAOYSA-N 430.552 -0.455 30 10 IBEE C#CCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1286347610 PIPPKGWIDRGTLG-INIZCTEOSA-N 443.508 -0.850 30 10 IBEE Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1 1289435941 GSKUWQQDRFZSTF-SUMWQHHRSA-N 442.519 -0.944 30 10 IBEE C#CCN(CCOC)c1nnc(Cn2nc(C)cc2C)n1C[C@@]1(O)CCS(=O)(=O)C1 1507713479 LGVNGCFTKVNFDP-IBGZPJMESA-N 436.538 -0.225 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@](C)(O)CC)[C@@H]1CCS(=O)(=O)C1 1588029658 KCAAQUIPYZEOFL-JJRVBVJISA-N 447.583 -0.324 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(C[C@H](C)C[C@@H](C)C3)C2=O)CC1 1588199216 JIUFCUKJCQDEQR-HUUCEWRRSA-N 439.538 -0.655 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC2(O)CC(OCC)C2)CC1 1748989797 PFQVVGVJORLPIX-ZRZPHAQCSA-N 437.566 -0.135 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)N3CCN(C)CC3)CC2)c1 1144350501 UMLYGALQEJAYSN-UHFFFAOYSA-N 433.534 -0.277 30 10 IBEE COCCNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc1 1156669797 ISODWXYUEPUMTO-YOEHRIQHSA-N 427.504 -0.378 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)OCCOC)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1286780152 MMFGPDACHJKQIG-CQSZACIVSA-N 449.512 -0.175 30 10 IBEE C=CCN(CC=C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1359272245 NTTWZPNVRAEMFF-LPHOPBHVSA-N 440.570 -0.144 30 10 IBEE C=CCNC(=O)Cn1c(COCC)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1508094909 QJANPNRFQNTJDB-UHFFFAOYSA-N 435.529 -0.902 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)C1=O 1647984624 CCLHYVZMBVQWEJ-UHFFFAOYSA-N 435.481 -0.273 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@@H]2CCC[C@@H](C(F)(F)F)O2)CC1 1671159063 LJFWQKNYYWDKOT-STQMWFEESA-N 433.474 -0.099 30 10 IBEE C=CCN(CC=C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1749560578 RAQGHFBKHQNZQU-XJKSGUPXSA-N 433.556 -0.384 30 10 IBEE C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(=C(N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21 2053598503 UEVKMCOZLJYVNG-HDPJUZMGSA-N 444.440 -0.504 30 10 IBEE COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1OC 1823560 VXUKDVBPBWVORY-HJAHUAQVSA-N 445.436 -0.517 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2c(Br)cnn2C)c(=O)n1Cc1ccon1 583004175 WQPRDKRNVIVDSK-UHFFFAOYSA-N 449.290 -0.309 30 10 IBEE N#CCC(=O)N1CCN(C(=O)[C@@H]2CCC[C@@H](C(=O)N3CCN(C(=O)CC#N)CC3)C2)CC1 588809912 JYRWUKZSPZFJSL-QZTJIDSGSA-N 442.520 -0.038 30 10 IBEE C#CCN(c1nnc([C@@H](C)OCCOC)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1286385523 NQBWKSQPZWOWMM-HUUCEWRRSA-N 427.527 -0.283 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)O[C@@]2(CCOC2)C1 1301501519 YRTMEVFERFRTEG-KHYOSLBOSA-N 439.538 -0.133 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H]1c1nncn1C 1540863340 UNOKJMWUZFCATG-STQMWFEESA-N 437.530 -0.340 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2nc3cc(OC)c(OC)cc3n(C)c2=O)CC1 1565589900 DHCTYQPAJYSYEL-UHFFFAOYSA-N 441.488 -0.152 30 10 IBEE C#CC[C@@H](CO)NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1 1636838614 FZXWKQOUYFFDRL-DZGCQCFKSA-N 436.939 -0.078 30 10 IBEE COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 1638416649 VIGSDRNKIABYMT-AWEZNQCLSA-N 436.490 -0.215 30 10 IBEE C[C@@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CCN(C4CC4)[C@H](C#N)C3)cn2)C[C@@H](C)O1 762447541 XBOWDMHDOGRRTA-IIDMSEBBSA-N 443.508 -0.344 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(Cc2c(I)cnn2C)c1=O 1188422505 AGCKXXPJHLBCNY-UHFFFAOYSA-N 429.218 -0.070 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)COC)CC1 1286509191 NPBWJPBKIBADKT-OAHLLOKOSA-N 441.579 -0.158 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(C(N)=O)CCOCC1 1358985342 WNXWYGQFWWJZGN-OAHLLOKOSA-N 436.538 -0.367 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(C)(C)C(=O)NC)[C@@H]1CCS(=O)(=O)C1 1539220800 LVMFPASUQRBHSI-KGLIPLIRSA-N 436.538 -0.372 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1NC(=O)CC1(C)C 1705583323 VJUGNJFDIFPRHA-CVEARBPZSA-N 448.549 -0.402 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H]1NC(=O)CC1(C)C)[C@H]1CCS(=O)(=O)C1 1722369423 YZODFHOGALHZOK-SOUVJXGZSA-N 448.549 -0.229 30 10 IBEE COCCO[C@H](C)c1nnc(N2CCN3C(=O)C(=O)NC[C@H]3C2)n1Cc1ccc(C#N)o1 1770052091 SAUILUGQHUHHEV-KGLIPLIRSA-N 443.464 -0.338 30 10 IBEE C#CCNC(=O)CCNS(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)OC 2270512473 WTUNNIIPQLGXTN-OAHLLOKOSA-N 425.463 -0.487 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](N2CCOCC2)[C@H](C)C1 508912099 KGCVJEFGRQXODH-ZACQAIPSSA-N 440.570 -0.046 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)OC)CC1 1359292537 RSFFDZDKIHXNEE-LBPRGKRZSA-N 428.515 -0.420 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1359304337 VTBNYUZVPHTMPO-AWEZNQCLSA-N 439.542 -0.779 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)[C@@H](O)CN(C)C(=O)OC(C)(C)C)CC1 1471450808 JQIFDBYIBAHEDE-CABCVRRESA-N 432.543 -0.538 30 10 IBEE COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3C[C@H]4CS(=O)(=O)C[C@]4(C#N)C3)C2=O)cc1 1585132054 JRFJYUAAFVJURW-KPOBHBOGSA-N 446.485 -0.141 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@]2(O)CCCN(C(=O)OC(C)(C)C)C2)CC1 1152972297 CHSVUNBFJODDQM-IBGZPJMESA-N 444.554 -0.250 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1286389191 GYKUDSYCLONWIJ-KBPBESRZSA-N 443.551 -0.709 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN2CCN(c3ccncc3)CC2)CC1 1468364080 YEGBRBFCDYOXNP-UHFFFAOYSA-N 449.581 -0.612 30 10 IBEE COCCOCC(=O)NC1CCC(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)CC1 1472192203 URKKTRDDCYZRPM-ICIBYLBGSA-N 427.523 -0.279 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1539212633 WRAASEYMQCICHA-CQSZACIVSA-N 440.551 -0.541 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)c(S(C)(=O)=O)c2)CC1 1671154312 IUKRBOSCWHYVGT-UHFFFAOYSA-N 439.512 -0.997 30 10 IBEE N#Cc1cccc(-c2nnc(N3CCN4C(=O)C(=O)NC[C@H]4C3)n2CCOCCCO)c1 1771531163 DODFKGVKXPKAOG-KRWDZBQOSA-N 439.476 -0.637 30 10 IBEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(S(=O)(=O)NC2CC2)c1 725826471 UAULRRYBOBRDGT-AWEZNQCLSA-N 432.545 -0.062 30 10 IBEE CNC(=O)[C@H](C)N1C(=O)[C@@H](CC(=O)NCCN(C)C)SC1=Nc1ccc(C(N)=O)cc1 813565283 XNSLGLDCNIINDI-SWLSCSKDSA-N 448.549 -0.081 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCS(=O)(=O)C1 1300556603 JXUKOFQSJLHGMS-GJZGRUSLSA-N 427.552 -0.214 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCN1CCOCC1 1358930641 ZKGDQTMOQNHFLR-QGZVFWFLSA-N 440.570 -0.207 30 10 IBEE C[C@H](CC(=O)NCc1nnc2n1CCN(C)C2=O)/N=C1/NS(=O)(=O)c2ccccc21 1455378469 CJPIUMQWTBIPMG-LLVKDONJSA-N 431.478 -0.503 30 10 IBEE COC[C@H](F)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1555274383 BQQOJLMSOWTSBQ-HZSPNIEDSA-N 432.478 -0.676 30 10 IBEE C=CCCOCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1594807581 SRTUGLABQXCXDU-INIZCTEOSA-N 445.524 -0.251 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCO[C@@H]2CNC(=O)OC(C)(C)C)CC1 1644285430 OLPSITZIQPYWAB-LSDHHAIUSA-N 430.527 -0.472 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)CC1 1671900183 VTIIZNNDXMOHRQ-UHFFFAOYSA-N 439.485 -0.059 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)CC1 1676785802 ICDWDBCUPKLLKZ-LJQANCHMSA-N 448.505 -0.964 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2C[C@H](S(=O)(=O)c3ccccc3)C2)CC1 1684698127 KZWXWPTXHLAVED-JCNLHEQBSA-N 440.547 -0.214 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCCS1(=O)=O 1690192951 FWAAMOCWAWSRND-WMLDXEAASA-N 444.583 -0.084 30 10 IBEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1690508777 PILSUHORXKWXCQ-HZPDHXFCSA-N 440.526 -0.068 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CC2CCS(=O)(=O)CC2)CC1 1705642442 ULAGYIQNSRWLHT-UHFFFAOYSA-N 434.566 -0.020 30 10 IBEE C#CCCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@@]1(OC(C)C)CCOC1 1722341401 XLEQZPZYCUJPCO-HRAATJIYSA-N 430.509 -0.121 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2CCOCCCO)CC1 1722441416 PXEOQSBESHBYAZ-UHFFFAOYSA-N 432.525 -0.121 30 10 IBEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1740615574 HDVZUSODAVXFTA-AWEZNQCLSA-N 445.505 -0.312 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2Cc2cnnn2C)CC1 1749015551 GRXCNVRMIXPOER-UHFFFAOYSA-N 425.497 -0.457 30 10 IBEE C=C(C)COCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760361422 XZXWUALFBAYBMT-ULQDDVLXSA-N 448.524 -0.258 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCOc2cc(OC)cc(OC)c2)CC1 1230047007 XLFCKZXFRLNHIO-UHFFFAOYSA-N 426.495 -0.123 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(O)CCS(=O)(=O)CC2)C1 1286810175 YUUSRSKLAMWAOP-HUUCEWRRSA-N 439.538 -0.050 30 10 IBEE C[C@H](C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CCN(C)CC3)c2C1)n1cnc(C#N)n1 1322487578 IWMGKKRDCINUIG-HUUCEWRRSA-N 425.497 -0.326 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1 1650845936 BQZULRRVHHXUQV-UHFFFAOYSA-N 442.563 -0.011 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2nc(C)c(Br)s2)CC1 1663863796 JFZBBIHXAYUXRQ-UHFFFAOYSA-N 443.370 -0.012 30 10 IBEE C=CCS(=O)(=O)CCNC(=O)N1CCC(NS(=O)(=O)NCC(F)(F)F)CC1 1685844153 KWTRLXCJGOLBMG-UHFFFAOYSA-N 436.478 -0.253 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](n2cncn2)C1 1705896999 DFUNWMXBJOYQOG-UONOGXRCSA-N 437.530 -0.377 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)no2)CC1 1748990458 XEDAFMWCHUQNNV-QGZVFWFLSA-N 449.537 -0.289 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CC[C@H](N2CCN(CC)CC2)C1 1749649768 ACPNFDWDNYFEED-KRWDZBQOSA-N 432.573 -0.065 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCSC1 1507688762 DLFJULSAMQQWQM-RHSMWYFYSA-N 429.568 -0.062 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CCOC)[C@H](C)C1 1540903111 YSPNTRIHNHKUHK-CVEARBPZSA-N 440.570 -0.013 30 10 IBEE C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1=O 1618171936 UACUWZRVMRJAHC-FASAQXTFSA-N 434.449 -0.011 30 10 IBEE CS(=O)(=O)N1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccc(C#N)o2)CC1 1620171207 VPLSHFVFTWECED-UHFFFAOYSA-N 433.494 -0.005 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CC(=O)N2CCOCC2)CC1 1690142550 QEGSRLIEWSPCEY-UHFFFAOYSA-N 438.492 -0.440 30 10 IBEE C=CCS(=O)(=O)CCn1c(COCC)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1705938249 SBHYOGCOMMXMQO-AWEZNQCLSA-N 435.572 -0.115 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(C)=O)C[C@H]1C 1740951723 MECRWNXZIPEDOJ-CHWSQXEVSA-N 427.531 -0.753 30 10 IBEE Cc1nc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)cs1 590932765 KCJKMESNZYLQEF-UHFFFAOYSA-N 445.570 -0.211 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(S(C)(=O)=O)CC1 1595607921 LPKFAOYBHLWSGS-HOCLYGCPSA-N 442.542 -0.614 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCS(=O)(=O)C[C@H]1CCO 1635340699 BHTXPZRXKBRAFS-CYBMUJFWSA-N 429.520 -0.487 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCN(C)CCOC)[C@H]1CCS(=O)(=O)C1 1722367651 NLILWEBPACMUFB-HOTGVXAUSA-N 438.554 -0.566 30 10 IBEE COc1ccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC 254799002 VXUKDVBPBWVORY-SCFUHWHPSA-N 445.436 -0.517 30 10 IBEE Cc1ccoc1C=c1sc(=C(C#N)C(=O)NC2CC2)n(CCN2CCOCC2)c1=O 440371654 APFOKCIFJZOMIX-UHFFFAOYSA-N 428.514 -0.075 30 10 IBEE N#C[C@H]1CN(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CCN1C1CC1 732673841 HFLFQJQKJNGKHK-SFHVURJKSA-N 447.565 -0.085 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N3C[C@@H](N4C(=O)CNC4=O)C[C@H]3C(=O)OC)cc2C1=O 1470308855 OGFHHRYRTVPLKH-WFASDCNBSA-N 440.412 -0.224 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)OC)CC1 1588835535 APPHGGXVCFPTKD-JKSUJKDBSA-N 426.543 -0.599 30 10 IBEE C=CCCOCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1 1705829825 CULAZQAIVYTVGE-HUUCEWRRSA-N 427.527 -0.276 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1300487897 NCGAWAOYSJZSJL-KXBFYZLASA-N 431.522 -0.216 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1CCS(=O)(=O)CC1 1300653085 INOQGCFVLKBGFY-CQSZACIVSA-N 447.583 -0.201 30 10 IBEE CC(=O)NCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1359454542 PWADLIJWFGDMHF-CJNGLKHVSA-N 438.558 -0.409 30 10 IBEE C#CCN(c1nnc(Cc2ccncc2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1588064671 MSSRWTJHCJHCKE-INIZCTEOSA-N 437.547 -0.065 30 10 IBEE Cn1cc(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CC[C@@](F)(C#N)C2)cn1 1618412071 GKSMZODSDFHYQN-RHSMWYFYSA-N 438.489 -0.165 30 10 IBEE COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1OC 10004245 VXUKDVBPBWVORY-JYYNRFGISA-N 445.436 -0.517 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H](C)N1CCOCC1 1286465817 BPSSFZNZNOXNBC-IRXDYDNUSA-N 425.555 -0.013 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCO[C@@H](c3ccc(S(C)(=O)=O)cc3)C2)C1=O 1301370759 YJIKLIISUVHQJU-OAHLLOKOSA-N 435.458 -0.033 30 10 IBEE O=C(CN1CCN(C(=O)C(=O)/C=C/c2ccc(F)cc2)CC1)N[C@H]1CCS(=O)(=O)C1 1444642319 QZBFLEHWYQZVTJ-ZVVFDCPKSA-N 437.493 -0.145 30 10 IBEE CCCN(CCC)S(=O)(=O)N1CCN(C(=O)CCn2cc(C#N)c(O)nc2=O)CC1 1467803067 DEBAIGNWVWJBOD-UHFFFAOYSA-N 440.526 -0.278 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@]2(CCC(=O)N2)C1 1507589171 USYRPHMMXRRPHV-BEFAXECRSA-N 436.538 -0.117 30 10 IBEE C=C(Cl)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N(C)C)CC1 1507852967 FYELYVDFXPYAKQ-CYBMUJFWSA-N 433.966 -0.149 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CC(=O)N(C)[C@@H](C)C1 1508074248 PJTTULZLPCRUGO-AWEZNQCLSA-N 436.480 -0.110 30 10 IBEE CNS(=O)(=O)NC1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 1568454249 AHWWZQAQKQRAJD-UHFFFAOYSA-N 443.551 -0.450 30 10 IBEE CO[C@H]1CS(=O)(=O)C[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1617200054 BROWSJRQDUGXTO-IRXDYDNUSA-N 441.531 -0.113 30 10 IBEE C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1689998774 WJEKRSVDWNUGFQ-UHFFFAOYSA-N 447.499 -0.150 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCS(C)(=O)=O 1705612735 NXUUGKBCOBROHF-AWEZNQCLSA-N 433.556 -0.495 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@](C)(O)CCOC)CC1 1705648019 OZKYZPQXDHXPJT-KKSFZXQISA-N 432.525 -0.018 30 10 IBEE C#CCSCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@@]1(OCC)CCOC1 1722464711 PTIOKKJXSFUKLT-MGPUTAFESA-N 448.549 -0.556 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2NC(=O)CC2(C)C)CC1 1760260753 ASTDJDNMRRAXEH-HZPDHXFCSA-N 434.566 -0.150 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@H]1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1=O 1854241627 PRTXCEJDKCPLBU-HOTGVXAUSA-N 426.539 -0.496 30 10 IBEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)CC1 1890875379 VRKCCZFSJONZCN-SFHVURJKSA-N 433.596 -0.765 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@@H](CO)CNC(=O)OC(C)(C)C 2247858909 REHRMVJALMTNPI-LLVKDONJSA-N 425.295 -0.270 30 10 IBEE COCCn1cc(/C=N/Nc2nnc(Sc3nc4c([nH]3)c(=O)n(C)c(=O)n4C)[nH]2)cn1 253570378 NMYXRZRCVISWGW-UBKPWBPPSA-N 445.469 -0.482 30 10 IBEE N#Cc1ccc(N2C(=O)C[C@@H](N3CCN(S(=O)(=O)N4CCOCC4)CC3)C2=O)cc1 609121591 HQRHPJFXNWYEJH-QGZVFWFLSA-N 433.490 -0.615 30 10 IBEE N#CC(C#N)=c1sc(=Cc2cnn(-c3ccccc3)n2)c(=O)n1CCN1CCOCC1 838527957 JZDQRTKSDIHRHC-UHFFFAOYSA-N 433.497 -0.151 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(CO)CC1 1301500839 PUNBOFFCGGMHRG-HNNXBMFYSA-N 442.542 -0.878 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)CC1 1455114700 HXGABIDSCYSSSH-UHFFFAOYSA-N 426.520 -0.952 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(S(=O)(=O)NCC)ccc2C)CC1 1636475528 MHYMTXUUMRQYSZ-UHFFFAOYSA-N 428.536 -0.481 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(CC(=O)OC(C)(C)C)C2=O)CC1 1636479716 DNJNHBUFFKQZEW-HNNXBMFYSA-N 442.538 -0.822 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@@H]2C)CC1 1690124392 KJZXBYPHTWNYCH-ZWKOTPCHSA-N 436.582 -0.344 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@H]1C 1760175475 KKCSCKCUHLGCAH-CVEARBPZSA-N 426.543 -0.599 30 10 IBEE CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 30730121 HLVPIMVSSMJFPS-VTEUUMMASA-N 426.462 -0.492 30 10 IBEE in-vitro N#Cc1cccc(S(=O)(=O)NCC(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)c1 570611098 SOXJDKWHURLLEG-UHFFFAOYSA-N 426.520 -0.091 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)CNC(=O)[C@@H]2c3ccccc3C(=O)N2C2CC2)CC1 728531942 MYAUOXAXZNJVPG-NRFANRHFSA-N 437.500 -0.644 30 10 IBEE C=CCN(CC=C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1359272246 NTTWZPNVRAEMFF-QFBILLFUSA-N 440.570 -0.144 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)NCC=C)[C@@H]1CCS(=O)(=O)C1 1507622119 BJDKDZDRWJGHFC-OAHLLOKOSA-N 434.522 -0.557 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(F)F)CC1 1508072841 HSHDWYPWQXJBQS-GFCCVEGCSA-N 435.501 -0.422 30 10 IBEE CS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ncccc2C#N)CC1 1519522251 ACKOEFDMBLDLNJ-HNNXBMFYSA-N 444.521 -0.133 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](C)N(C)C)[C@@H]1CCS(=O)(=O)C1 1588028966 BBGLPAJVBNIMGN-SOUVJXGZSA-N 446.599 -0.535 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1705566369 NFFBWMHTDXXECN-CABCVRRESA-N 430.552 -0.157 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N(C)C 1705629094 WZEIYCRAWXHWOC-OAHLLOKOSA-N 442.542 -0.825 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1722366854 TZGVFAURUVZLOK-SOUVJXGZSA-N 445.567 -0.306 30 10 IBEE C=CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1749427747 UDUDSMQAEIOPED-HUUCEWRRSA-N 439.542 -0.209 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cc(S(C)(=O)=O)ccc2F)CC1 1312577987 XAMZUDJWJGZUBG-UHFFFAOYSA-N 432.499 -0.476 30 10 IBEE Cn1c(CO)nnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 1333817802 FSABJMIGXMXREF-UHFFFAOYSA-N 436.519 -0.196 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)CC)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1359292170 JKKDZORVEGRGPD-MRXNPFEDSA-N 447.540 -0.399 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(S(C)(=O)=O)CC1 1539296269 NVLLSDQCMPCQJN-CQSZACIVSA-N 427.552 -0.072 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@H](Cc2ccc(F)cc2)OC)CC1 1656641377 BZEMKWWZFBWFQO-KRWDZBQOSA-N 433.527 -0.202 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(CN3C(=O)CNC3=O)cc2)CC1 1668045752 JXFCLDNYWBHFHH-UHFFFAOYSA-N 434.478 -0.645 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@@H](C)C1 1690672694 ZZWSNTSPHGAVAZ-GJZGRUSLSA-N 442.542 -0.472 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCN(C)CCOC)[C@H]1CCS(=O)(=O)C1 1705565614 IHQDPXSTRXZNCP-KRWDZBQOSA-N 435.554 -0.117 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@]2(CCS(=O)(=O)C2)C1 1749630635 VDXFWYXKPKCDAJ-RHSMWYFYSA-N 445.567 -0.188 30 10 IBEE O=C(/C=C\c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O 261493009 WQCWELFQKXIPCN-UYDYWECFSA-N 434.397 -0.122 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)NC2(CC(=O)OC)CCS(=O)(=O)CC2)c1 784752572 KZRDVAIKZHPYGZ-UHFFFAOYSA-N 442.515 -0.162 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)CC1 1136632867 QPLGBIHQEHHUNR-AZUAARDMSA-N 444.507 -0.386 30 10 IBEE N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2CCN3[C@@H](CNS3(=O)=O)C2)CC1 1198059872 IXOSEHSWKGLRFQ-ZWKOTPCHSA-N 436.513 -0.631 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)COCCO1 1300310655 YIDRDOZOPVTHBK-DAYGRLMNSA-N 427.527 -0.126 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1303639724 GFQPKVOTHVXJHS-RBSFLKMASA-N 428.515 -0.235 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N1CCOCC1 1539370261 SYMBETFXIBUZBK-DLBZAZTESA-N 440.570 -0.209 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCOC[C@@H]2CNS(C)(=O)=O)s1 1631352812 AEGXLTAEZJSXLQ-LBPRGKRZSA-N 437.565 -0.469 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@](C)=O)CC1 1740671601 KPSQVJMLJQCMDA-ASHKIFAZSA-N 429.568 -0.018 30 10 IBEE C#CCN(c1nnc([C@H](C)OCCOC)n1C[C@@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1748805348 QJMZTIWHDRAVHJ-FCEWJHQRSA-N 442.538 -0.220 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCCOC3)n2CCOCCS(C)(=O)=O)CC1 1760259178 HHAVGSVMGILIAF-KRWDZBQOSA-N 425.555 -0.012 30 10 IBEE C#CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(CCO)CC2)cc1=O 1870562349 BJZQNBCAKXYOLH-UHFFFAOYSA-N 434.518 -0.334 30 10 IBEE CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@H](C)O)C[C@H]1C)C2=O 257485636 MPJBVZKNLCGQHF-PYDUYXIFSA-N 441.477 -0.254 30 10 IBEE biogenic CNC(=O)C(C#N)=c1sc(=Cc2ccnn2C(C)C)c(=O)n1CCN1CCOCC1 527027914 ZOQGBBAIQQUWHK-UHFFFAOYSA-N 430.534 -0.732 30 10 IBEE Cn1ccn2c(CCNC(=O)N[C@@H]3CCN(Cc4ccc(C#N)cc4)C3=O)nnc2c1=O 1680778960 PECZRSVYRQMEFZ-MRXNPFEDSA-N 434.460 -0.058 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](CNC(C)=O)C1 1749650897 JCKJBMFMKFQSOA-DZGCQCFKSA-N 441.558 -0.457 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H]([C@@H]2CCCO2)C1 1749651131 OETMLLWTUCPSTJ-KKUMJFAQSA-N 442.542 -0.425 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)NCCC)CC1 1760271327 UQSRCRLKILAERE-UHFFFAOYSA-N 429.525 -0.108 30 10 IBEE C=CCCOCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1286705611 BAFBTVNFUBUTKZ-KGLIPLIRSA-N 427.531 -0.305 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1300631560 SOQRBBUSVHIQIU-AWEZNQCLSA-N 430.552 -0.421 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1359299909 PNLOLCMUFMDYBL-GJZGRUSLSA-N 426.543 -0.008 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1359330753 BVTQHIIDUCLRML-ZDUSSCGKSA-N 426.524 -0.041 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@H](O)CN3c3ccncn3)CC2)cc1 1464031880 JNWRFAOEJVNKJA-FUHWJXTLSA-N 442.501 -0.179 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)CC1 1478947334 AMWZYLXGLJWWMV-HNNXBMFYSA-N 435.506 -0.405 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](CS(C)(=O)=O)c2ccccc2)CC1 1681067707 BLZLWKLGSSFBFB-MRXNPFEDSA-N 428.536 -0.433 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(S(=O)(=O)CC)s2)CC1 1682094885 CMJRWDUPEVFEPT-UHFFFAOYSA-N 434.565 -0.164 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C)C1 1690672027 GEHSHCLZXIEXNZ-KGLIPLIRSA-N 428.515 -0.862 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1705884588 SNZYRPUIRUDLBL-WMLDXEAASA-N 448.567 -0.631 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1740554120 WOPZLBMHQHCOMM-HUUCEWRRSA-N 426.543 -0.159 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCNC(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 1740622214 ASOCMFPCYKQBDV-GJZGRUSLSA-N 434.522 -0.618 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(S(C)(=O)=O)CC1 1749732401 WFGYCKNROIIPBZ-AWEZNQCLSA-N 445.567 -0.157 30 10 IBEE Cn1cc(C(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2267502121 JDABIPKWRCXFHA-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE CC(C)Cn1c(=C(C#N)C(=O)N2CCS(=O)(=O)CC2)sc(=Cc2ccoc2)c1=O 732795387 FDYLTYSCBXCDRR-UHFFFAOYSA-N 435.527 -0.081 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NC2CCN(S(=O)(=O)C(F)(F)F)CC2)CC1 756144759 ARYSMACKPPCYTO-UHFFFAOYSA-N 441.476 -0.070 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)c(F)c(C(=O)OC)c2)CC1 1213522161 MTAULMKJKSORSW-UHFFFAOYSA-N 437.446 -0.475 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@]2(C)CN(C(=O)OC(C)(C)C)CCO2)CC1 1588199219 JMCLSHDAOJCWPH-SFHVURJKSA-N 430.527 -0.376 30 10 IBEE C#CCN(c1nnc([C@H]2OCC[C@H]2COC)n1CCC(=O)NC)[C@H]1CCS(=O)(=O)C1 1740629399 MEJBGPZRDCQTIQ-ZOBUZTSGSA-N 439.538 -0.235 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1cnn(C)c1)[C@H]1CCS(=O)(=O)C1 1760179536 UJWRRUDWKDDHPX-INIZCTEOSA-N 431.522 -0.077 30 10 IBEE CS(=O)(=O)CCOCCn1c(CN2CCCC2=O)nnc1N1CC[C@@](F)(C#N)C1 1770344108 XKDVSDJJIDAYQV-QGZVFWFLSA-N 428.490 -0.096 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccccn2)c(=O)n1C[C@H]1CCCO1 603797290 BAGZUQCFGJOCPD-MRXNPFEDSA-N 426.498 -0.154 30 10 IBEE Cn1c(=O)c2c(nc(Sc3nnc(NN=Cc4cccc(O)c4)n3N)n2C)n(C)c1=O 1083958876 FCAUDRPDCZXXAV-UHFFFAOYSA-N 442.465 -0.421 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)CC1 1297515869 BXEMRYVAWJMYIJ-PKOBYXMFSA-N 430.480 -0.776 30 10 IBEE N#C[C@]1(F)CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1302978064 GMHVAJNVHXNVGN-SUMWQHHRSA-N 426.474 -0.519 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2nc(CN3CCOCC3)cs2)CC1 1310018479 GOPCOLKHZUKRJD-UHFFFAOYSA-N 428.540 -0.408 30 10 IBEE COCCOCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1316264153 JVFIIUVBWDQNLH-KRWDZBQOSA-N 439.476 -0.373 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)C(=O)C1 1359056650 IZLPKCOLPZIAFV-OAHLLOKOSA-N 441.579 -0.158 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1359287476 FXDGPJXWIQNLNU-ZIAGYGMSSA-N 433.556 -0.190 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(O)CCC1)[C@H]1CCS(=O)(=O)C1 1507623651 VDADEVQGAYCVLN-KGLIPLIRSA-N 445.567 -0.570 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C)C(=O)[C@H]1C 1540897589 NFWHVGQKCAPLSB-QWHCGFSZSA-N 448.571 -0.844 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1595477772 ZMUPXKPQFNMIQH-HIFRSBDPSA-N 436.542 -0.633 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)cc1 1647907727 SFECRPJANWDPJZ-CQSZACIVSA-N 431.474 -0.594 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN/C(O)=C1/N=CC=CC1=O 1722383613 PPFUNCDOBJSXAU-KIJUOZEOSA-N 442.501 -0.221 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H]1c1nncn1C 1740960566 UZORKANGCQGHQP-KGLIPLIRSA-N 434.526 -0.048 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1749650421 WJIGAGZIANUMKT-UHFFFAOYSA-N 448.528 -0.707 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC[C@@H]1C 1749668568 ACZFWVGEVPCUHH-KBPBESRZSA-N 428.515 -0.862 30 10 IBEE C=CCN1C[C@@H](C(=O)N2C[C@H](CN3CCN(S(=O)(=O)C(C)C)CC3)CC2=O)CC1=O 1856811340 KHNHWDDLESSLJT-IRXDYDNUSA-N 440.566 -0.248 30 10 IBEE COc1ccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1OC 254839260 VXUKDVBPBWVORY-LJGDNWOOSA-N 445.436 -0.517 30 10 IBEE COCCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@H]3CCCO3)c2=O)cn1 743728336 JHLZNCXOFHMIIG-MRXNPFEDSA-N 443.529 -0.287 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(C)(C)O 1286466517 HPIGCPYDEUBZMU-OAHLLOKOSA-N 429.543 -0.142 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCNS(C)(=O)=O 1286508574 IODYVWJUOHSRRS-ZDUSSCGKSA-N 435.597 -0.468 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](OC)C1 1508091993 PWROLEBJKKORBD-KBPBESRZSA-N 428.515 -0.862 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1541803325 GFQPKVOTHVXJHS-ILXRZTDVSA-N 428.515 -0.235 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCS(=O)(=O)NC)CC1 1690113720 RUMWHNIMHYTGSN-GOSISDBHSA-N 426.543 -0.765 30 10 IBEE CC(C)O[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCNS(C)(=O)=O)CCOC1 1706680947 VOXLBWGCRAXELI-MAUKXSAKSA-N 442.542 -0.013 30 10 IBEE C#CCCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@@]1(OC(C)C)CCOC1 1722341405 XLEQZPZYCUJPCO-IIBYNOLFSA-N 430.509 -0.121 30 10 IBEE CS(=O)(=O)CCOCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1 1731008593 QVZYCRQDUFLBAC-OAHLLOKOSA-N 445.567 -0.019 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1740724889 JOKJPUHSDMIQBA-IAOVAPTHSA-N 445.567 -0.570 30 10 IBEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865729417 OEFFCLUBLSGCRX-OAHLLOKOSA-N 442.472 -0.206 30 10 IBEE CC(=O)Nc1cccc(OCC#CCNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1 90732134 UTSDBQBVBJMJHS-UHFFFAOYSA-N 438.444 -0.409 30 10 IBEE CCS(=O)(=O)NCCCNC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 508280047 OEYXVZBNYQIGAJ-UHFFFAOYSA-N 443.551 -0.096 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2CCOC[C@@H]2C1 549275185 XQRSISYVYWRHRG-JKSUJKDBSA-N 426.543 -0.292 30 10 IBEE COCCn1c(=C(C#N)C(=O)NC2CC2)sc(=Cc2cnn(-c3ccccc3)n2)c1=O 838227148 ADKDYBOMESYZNK-UHFFFAOYSA-N 436.497 -0.081 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)s2)CC1 1175514630 BOTKHUIIIRHIPK-UHFFFAOYSA-N 440.956 -0.708 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)N2CCN(c3ccc(F)cc3)CC2)CC1 1302924016 HNDSBELUAPQTDC-QGZVFWFLSA-N 437.541 -0.052 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1C[C@@H](N2CCOCC2)[C@H](C)C1 1359303171 GKQKEDVXKTVTQP-IAGOWNOFSA-N 431.541 -0.140 30 10 IBEE C=CCN(C(=O)c1[nH]n(-c2nc(C)cc(C)n2)c(=O)c1CCO)[C@@H]1CCS(=O)(=O)C1 1442029656 BGGJQPWDDMICDH-CQSZACIVSA-N 435.506 -0.077 30 10 IBEE C#CC[C@@H](CO)NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1450526363 NFAZURIGYWUGPU-INIZCTEOSA-N 425.482 -0.061 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1508072725 RVOSGYHAQZHSRB-UHFFFAOYSA-N 446.556 -0.537 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)C[C@@H]1C 1508130914 JGSIZGAJWYRPMR-QWHCGFSZSA-N 448.571 -0.844 30 10 IBEE N#C[C@]12CN(C(=O)Cc3csc([C@@H]4CCS(=O)(=O)C4)n3)C[C@H]1CS(=O)(=O)C2 1616337481 YWKKXRHAOUQQKT-BFQNTYOBSA-N 429.545 -0.016 30 10 IBEE CCCC[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC2(C[C@@H](O)CNC2=O)C1 1634492306 MLRPDVILEUBGRG-HIFRSBDPSA-N 434.518 -0.007 30 10 IBEE C[C@@H](CC(=O)NCCCn1c(=O)ccn(C)c1=O)/N=C1/NS(=O)(=O)c2ccccc21 1640020230 SLWVWHLVLVNLCL-ZDUSSCGKSA-N 433.490 -0.429 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc3c(s2)CCN(C(C)=O)C3)CC1 1663864466 VDRVPJMHWAPCKB-UHFFFAOYSA-N 446.576 -0.573 30 10 IBEE C=CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1690746570 CWNIMMVUEGJDCC-ZIAGYGMSSA-N 444.583 -0.158 30 10 IBEE Cn1ncc(C(=O)N2CC(NC(=O)OC(C)(C)C)(C(N)=O)C2)c1B1OC(C)(C)C(C)(C)O1 2267514376 YKIBHZKFJLDLOQ-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE COC(=O)[C@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C/N=C1/NS(=O)(=O)c2ccccc21 749099756 AQUAMMFNKOWFNV-BHTHQVBYSA-N 435.458 -0.323 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)/C=C\c2cc3cnn(C(C)C)c3[nH]c2=O)CC1 1302921480 GODPIRRWBLTFCD-WAYWQWQTSA-N 432.506 -0.070 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2nc(-c3ccc(OC)cc3)n[nH]2)CC1 1312055490 QKFRPEZBBDJKHA-UHFFFAOYSA-N 433.494 -0.225 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)N[C@@H](C)CO)cc2)CC1 1443358177 NALUJNOLQKREAK-INIZCTEOSA-N 436.534 -0.757 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2cnn(C)c2)CC1 1595788736 IDZQMASVQUOBNS-MRXNPFEDSA-N 448.553 -0.110 30 10 IBEE CC(=O)NCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1596722812 NKIMLRAFNXSJDK-DOTOQJQBSA-N 435.554 -0.117 30 10 IBEE C=C(C)COCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(=O)NC)C1 1690313321 QJMIFNBNYDACEM-CABCVRRESA-N 427.527 -0.276 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)C 1748670994 FWENTKBQXCIBPK-LSDHHAIUSA-N 426.543 -0.016 30 10 IBEE C=CCNC(=O)Cn1c(N2CCO[C@H](CNC(C)=O)C2)nnc1[C@@]1(OCC)CCOC1 1749682678 YGHLFGCZGNSYJT-OXQOHEQNSA-N 436.513 -0.426 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1760235429 MMMUAVAPXQCTHO-AWEZNQCLSA-N 448.571 -0.990 30 10 IBEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)N2CC(NC(=O)C(F)(F)F)C2)n1 2247953793 VQOCOGHFAFALEH-UHFFFAOYSA-N 438.237 -0.229 30 10 IBEE C#CCN(C(=O)[C@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)[C@H]1CCS(=O)(=O)C1 746151980 NTQIQKXJFRYTHM-ZFWWWQNUSA-N 439.515 -0.664 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(-n3cnnn3)cc2)nnc1N1CCNC(=O)[C@H]1CC 1286783990 SIZGYKAFPKNDMH-MRXNPFEDSA-N 436.480 -0.062 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 1630049830 NBUMMVDXHSNOMX-OAHLLOKOSA-N 426.516 -0.141 30 10 IBEE COC[C@H](F)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1697776849 LJZZNQBPDBMRSQ-CVEARBPZSA-N 427.440 -0.052 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1NC(=O)CC1(C)C)[C@@H]1CCS(=O)(=O)C1 1722369420 YZODFHOGALHZOK-ILXRZTDVSA-N 448.549 -0.229 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCC1)[C@@H]1CCS(=O)(=O)C1 1748816959 BMIXYKYBMQIYOB-LSDHHAIUSA-N 442.563 -0.278 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CC(C)(C)OC)[C@@H]1CCS(=O)(=O)C1 1760181700 AEQMXSSNVOGJKD-UONOGXRCSA-N 447.583 -0.060 30 10 IBEE C#CCN(c1nnc(CC)n1C[C@H]1CCN(S(C)(=O)=O)C1)[C@H]1CCS(=O)(=O)C1 1539218798 DIFDYHWMZDEKNU-GJZGRUSLSA-N 429.568 -0.251 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)OCCOC)n2CCN2CCCS2(=O)=O)CC1 1690112427 XSGISYQXADCTOY-QGZVFWFLSA-N 440.570 -0.207 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCS(=O)(=O)C2)CCO1 1698492408 CHOZCEQCJLXJFL-HZSPNIEDSA-N 429.524 -0.656 30 10 IBEE C=C(C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1740781459 JFWWMIXVCRRLPI-HNNXBMFYSA-N 431.497 -0.687 30 10 IBEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1749230533 YTHRETRAPUWKSY-OWCLPIDISA-N 443.526 -0.235 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(S(C)(=O)=O)[C@@H](C)C1 1286781554 UDZZVSBBKTZTPV-ZDUSSCGKSA-N 427.531 -0.811 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCC(=O)N2)n1CC1(O)CCS(=O)(=O)CC1 1507712806 PQJBMOKBOGRNKG-CQSZACIVSA-N 425.511 -0.745 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](C)OC)CC1 1588835534 APPHGGXVCFPTKD-HZPDHXFCSA-N 426.543 -0.599 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](COC)C1 1595755292 VDDISDSAQOFOFB-OAHLLOKOSA-N 427.527 -0.034 30 10 IBEE C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1=O 1618171937 UACUWZRVMRJAHC-MJXNMMHHSA-N 434.449 -0.011 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(OCCS(C)(=O)=O)cc2)CC1 1671646675 ZSSUEYXKLFLKAV-UHFFFAOYSA-N 444.535 -0.273 30 10 IBEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1690508778 PILSUHORXKWXCQ-JKSUJKDBSA-N 440.526 -0.068 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCO[C@H](C)C1 1690672693 ZZWSNTSPHGAVAZ-CABCVRRESA-N 442.542 -0.472 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(F)F)CC1 1705904108 FVENKZRZJYDJNN-CYBMUJFWSA-N 432.497 -0.131 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(CC)[C@H]1CCS(=O)(=O)C1 1760522753 YKPDKPZPARZNCQ-KBPBESRZSA-N 445.567 -0.504 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(CN3CCN(C)CC3)s2)CC1 1152972164 AQSIFCVFTMUYKW-UHFFFAOYSA-N 425.580 -0.279 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)nc2)CC1 1300682626 HYDJNRMWIZBRIM-CQSZACIVSA-N 446.537 -0.814 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCOC(C)C)[C@@H]1CCS(=O)(=O)C1 1588030135 POHRCTHIQJFHRM-LSDHHAIUSA-N 447.583 -0.060 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@H]1CC[C@H](CO)O1)[C@H]1CCS(=O)(=O)C1 1722367503 LYFFTOLTWLAVRK-JONQDZQNSA-N 437.522 -0.604 30 10 IBEE CC(C)(O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1750534516 ANCKUAJCMMWTAK-HNNXBMFYSA-N 439.476 -0.353 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@@H]12 14879978 OFVLGDICTFRJMM-XPDFQGOQSA-N 444.440 -0.214 30 10 IBEE CN(C)C(=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1314637208 RPJZINAUQTUABF-MRXNPFEDSA-N 436.476 -0.558 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1541803326 GFQPKVOTHVXJHS-QLFBSQMISA-N 428.515 -0.235 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N[C@@H](C)CC)CC1 1595537777 XKNNREYFRBCUFJ-HOTGVXAUSA-N 446.556 -0.432 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2cnc(I)c(O)c2)CC1 1626967000 YSSMARIFZYIFSE-UHFFFAOYSA-N 428.230 -0.101 30 10 IBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCO[C@@]2(CCS(=O)(=O)C2)C1 1639950597 UNNNFMZWHQOELX-DYVFJYSZSA-N 427.504 -0.359 30 10 IBEE CCN(C)C(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N 1745885768 AAAMLHGXMURVSP-UONOGXRCSA-N 427.531 -0.172 30 10 IBEE CO[C@H](Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1)C1CC1 1769660862 FJWBZMHBHVZROK-OAGGEKHMSA-N 440.526 -0.235 30 10 IBEE COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@@H]1CCCO1 501992371 CCRXIEPKNPYPIS-ZFWWWQNUSA-N 431.518 -0.524 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN(C3C[C@@H]4CC[C@H](C3)N4C)CC2)c1=O 755782438 KMCHVDQBSQUSEE-DFNIBXOVSA-N 430.553 -0.256 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@H](N2CCCS2(=O)=O)C1 1301490894 HTGZQBXJDDBTCH-INIZCTEOSA-N 448.553 -0.015 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N(C)S(C)(=O)=O)cc2)CC1 1477800240 OTFCYCUONBAEPO-UHFFFAOYSA-N 443.551 -0.623 30 10 IBEE CCO[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1547918296 DUTBWRFCUKHULN-WIYYLYMNSA-N 447.540 -0.177 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCc1cn[nH]c1)[C@H]1CCS(=O)(=O)C1 1588069271 KTVUCKGLWGXGQT-INIZCTEOSA-N 431.522 -0.007 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1748812799 ZWQYHVFBLHEPRZ-HNNXBMFYSA-N 440.551 -0.260 30 10 IBEE CNS(=O)(=O)CCn1c(N2CCO[C@H](C#N)C2)nnc1[C@]1(OC(C)C)CCOC1 1769383159 XUIGRJHROCVDAC-PBHICJAKSA-N 428.515 -0.403 30 10 IBEE N/N=C1\C(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 77287061 ARISLQJRTYVWME-BUDMLEPKSA-N 449.803 -0.351 30 10 IBEE in-vitro O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N1CC(S(=O)(=O)NC2CCCC2)C1 781524374 UHIRGAKDEMWDMU-UHFFFAOYSA-N 426.520 -0.202 30 10 IBEE C[C@H](C#N)CN(C)S(=O)(=O)NCCN=c1ncnc2n(C)[nH]c(Br)c1-2 800046873 DPZUTFVNXZCWHC-SECBINFHSA-N 431.320 -0.163 30 10 IBEE N#Cc1cn(C2CN(C(=O)NCc3cnc(N4CCOCC4)c(F)c3)C2)c(=O)nc1O 1671449646 SLXIGFKBMKKQBN-UHFFFAOYSA-N 429.412 -0.042 30 10 IBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 558042654 HFAAEMIGJDQJIY-UKRRQHHQSA-N 443.551 -0.388 30 10 IBEE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](CC(=O)N2CCN(C(=O)CC#N)CC2)C1 1465872301 IOQKJZRKEQFEHG-CQSZACIVSA-N 428.511 -0.005 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1507631977 WDIKOBKECJZBBO-AUUYWEPGSA-N 429.506 -0.160 30 10 IBEE C=CCN(CC=C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1540170277 MJBBTPBVRZDLAQ-RHSMWYFYSA-N 430.552 -0.092 30 10 IBEE C#CCN(CC#C)c1nnc(C(=O)N2CCCC2)n1CCNS(=O)(=O)Cc1ccon1 1588073614 ARMJCFIXXWAMPB-UHFFFAOYSA-N 445.505 -0.306 30 10 IBEE COC(=O)C(C)(C)N1CCN(C(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1 441663291 OFSSBMRJXOFWOK-UHFFFAOYSA-N 439.476 0.232 30 10 IBEE CNC(=O)CN1C(=O)[C@@H](CC(=O)NCCN(C)C)SC1=Nc1ccc(C(N)=O)cc1 730145284 YYGQJVBMNYNFRH-CQSZACIVSA-N 434.522 -0.469 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(N3CCC(C(N)=O)CC3)cc2)C1=O 1133626653 SQKWKUGKZQKEAK-UHFFFAOYSA-N 427.461 -0.019 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)N2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)c(=O)n1CCO 1473079145 PGRSEHGWBDKHDV-OAHLLOKOSA-N 445.520 -0.321 30 10 IBEE C=CCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1507947514 GOKJIEVCZQSCSU-CQSZACIVSA-N 443.512 -0.338 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1539017330 ZNOLBHSVSMWUDA-HUUCEWRRSA-N 426.543 -0.063 30 10 IBEE N#Cc1cnc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)c(Cl)c1 1618484278 FJYDFGKOBDAUCL-CYBMUJFWSA-N 425.898 -0.332 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CN(Cc3ccc(C)cc3)CCO2)CC1 1637773952 JGOVKJZTFNRBIZ-FQEVSTJZSA-N 449.577 -0.009 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCOCC1(C)C 1723954871 DXLWUXHRPIQCQS-GJZGRUSLSA-N 441.558 -0.272 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 1740627044 OEWUXZMOZNEBAL-BZUAXINKSA-N 442.563 -0.014 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@@H]2CCCC[C@H]21 1749650852 IGSNJDIVHBCQTG-BFHYXJOUSA-N 439.542 -0.562 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1749670483 UKEUREKBBPKMET-LSDHHAIUSA-N 426.543 -0.150 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1760523387 WTXCSVISSXJOKQ-CQSZACIVSA-N 436.542 -0.254 30 10 IBEE C#CCN(CC(=O)N(CC)c1c(N)n(CCCC)c(=O)[nH]c1=O)[C@@H]1CCS(=O)(=O)C1 111048370 ULAHPWIMSAWNJT-CQSZACIVSA-N 439.538 -0.606 30 10 IBEE Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCN(C(=O)CC#N)CC3)CC2)cc1 503628628 QXLDJOFIAWOKOW-UHFFFAOYSA-N 433.534 -0.114 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2nncn2C)CC1 1286492133 CQHHDHWTGPROBY-HNNXBMFYSA-N 446.537 -0.677 30 10 IBEE C#CCN(c1nnc(CC)n1CCN/C(O)=C1/N=CC=CC1=O)[C@H]1CCS(=O)(=O)C1 1722368408 RCOCJBYVTCGRQP-DNZUHHBVSA-N 432.506 -0.006 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@@H]2[C@@H](CC(=O)N2C)C1 1740991203 QOLJORTZJFWBMJ-RRFJBIMHSA-N 436.538 -0.113 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCC(=O)NC2CC2)CC1 1760253099 BDMHUOCMBNEOBW-HNNXBMFYSA-N 437.570 -0.298 30 10 IBEE C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(\N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21 138347755 UEVKMCOZLJYVNG-RIKDGNKSSA-N 444.440 -0.504 30 10 IBEE C[C@@]1(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCC(=O)NC1 798783345 WONRZLAQZPLMEM-HXUWFJFHSA-N 448.501 -0.149 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cnnn2C)CC1 1359041412 VXIQOMLCRCJHOC-CYBMUJFWSA-N 449.541 -0.969 30 10 IBEE C=C(Br)Cn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1539592670 JZPDIEXUESWYDJ-GFCCVEGCSA-N 435.286 -0.266 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1540877463 WHAVEUDKHONHNX-DZKIICNBSA-N 427.527 -0.072 30 10 IBEE COC(=O)[C@H](CC1OCCO1)NC(=O)C[C@@H](C)/N=C1/NS(=O)(=O)c2ccccc21 1558046601 KQLIDBIAUXVBOW-YPMHNXCESA-N 425.463 -0.076 30 10 IBEE N#C[C@@]12CN(C(=O)c3sccc3S(=O)(=O)N3CCOCC3)C[C@H]1CS(=O)(=O)C2 1645267697 JKBVUSFCCHTHLC-LRDDRELGSA-N 445.544 -0.221 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(C)c(OC)c2)c(=O)n1CCN1CCOCC1 566600426 VXZCBOXTQKSWPN-UHFFFAOYSA-N 442.541 -0.192 30 10 IBEE C#CCN(C(=O)CCCC(=O)N(CC#C)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 729841310 VXHPOLQLLDDVHQ-CALCHBBNSA-N 442.559 -0.546 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@H](CC(N)=O)NC(=O)c2ccccc2Cl)CC1 1297515887 CFFZFXGVFCUPFZ-MRXNPFEDSA-N 433.896 -0.793 30 10 IBEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@H]3CCC(=O)N3)n2Cc2nnn(C)n2)c1 1358902693 WQGIPHWJTAOCDD-OAHLLOKOSA-N 434.464 -0.143 30 10 IBEE C=C(C)COCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1593741710 VVUBYVOKKPHYEX-MRXNPFEDSA-N 445.524 -0.251 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](c2cnn(C)c2)C1 1722690578 LROAMMZDIFIPKA-KGLIPLIRSA-N 436.542 -0.082 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CCCS(C)(=O)=O)CC1 1749001570 WUOJPUINFLASLF-UHFFFAOYSA-N 438.554 -0.183 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCN1CCOCC1 1751232589 ICMJKQXDZBFQNI-HUUCEWRRSA-N 427.531 -0.661 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](COC)C1 1760155451 YETQWZLOXGPAIZ-HZPDHXFCSA-N 427.527 -0.124 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC[S@](=O)CC)[C@@H]1CCS(=O)(=O)C1 1760191529 IZSJDADBHYMFEW-WQIZZMQYSA-N 441.579 -0.204 30 10 IBEE C=C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCN(C)C2)CC1 1760390004 ZCBUHOWQNOVRJM-VQIMIIECSA-N 440.570 -0.166 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300495959 LTGRWGUULUCWFT-ARFHVFGLSA-N 443.595 -0.243 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1 1359056896 NMLMYSFULKCSNW-ZIAGYGMSSA-N 427.552 -0.502 30 10 IBEE O=C(CN1CCN(C(=O)C(=O)/C=C/c2ccc(F)cc2)CC1)N[C@@H]1CCS(=O)(=O)C1 1444642314 QZBFLEHWYQZVTJ-ZNNBYXKUSA-N 437.493 -0.145 30 10 IBEE CCO[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CCCNS(C)(=O)=O)CCOC1 1696095620 RGYDDAQHOJANIQ-WMLDXEAASA-N 428.515 -0.402 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2-c2ccccc2)c(=O)n1CC(N)=O 573410725 VSWLYXGVGMOZCZ-UHFFFAOYSA-N 436.497 -0.392 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1507654088 VMWZREWALXDTNA-OAHLLOKOSA-N 425.536 -0.712 30 10 IBEE CN(C)S(=O)(=O)c1cccc(NC(=O)CN2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)c1 1560168267 GASVQXNCXUUNMZ-GUYCJALGSA-N 426.520 -0.254 30 10 IBEE C=CCS(=O)(=O)CCn1c(C)nnc1N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 1705930703 UERIQWPIAXBECA-MRXNPFEDSA-N 447.583 -0.182 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@](C)(O)CCOC)[C@@H]1CCS(=O)(=O)C1 1722366346 HSVAEGYVHXUGOW-VCBZYWHSSA-N 439.538 -0.357 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)NC)CC1 1722689815 AITKVNXQVDHQLB-LBPRGKRZSA-N 427.531 -0.847 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(S(C)(=O)=O)CCC1 1740630726 KUTSLXZXMQERLI-AWEZNQCLSA-N 427.552 -0.072 30 10 IBEE COc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(O)c1 254513926 NXJFOGLJJYVYRV-ABYLEIOUSA-N 432.393 -0.696 30 10 IBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCS(=O)(=O)C1 1286457192 IXTRGEHDHMKQSJ-KBPBESRZSA-N 433.556 -0.591 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cnn(C)c2I)CC1 1558075471 VRVSLMBYYDDBSU-UHFFFAOYSA-N 437.263 -0.750 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2CCS(=O)(=O)NC)CC1 1690146437 NSLORQJGQYJMDL-INIZCTEOSA-N 438.554 -0.313 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@]1(C)CN(C2CC2)C1=O 1692799477 HKZSEKOODZCQNJ-WRSAYESZSA-N 437.526 -0.372 30 10 IBEE C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCN1CCC[C@@H]1C(=O)N(C)C 1705541843 SSIWQLPINGPUGV-HZPDHXFCSA-N 439.586 -0.100 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1705558586 CBHIACYZULGZPB-GJZGRUSLSA-N 425.511 -0.542 30 10 IBEE C#CCN(c1nnc(C2CC2)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1705566432 OIAYXVCXCIBKND-RHSMWYFYSA-N 428.536 -0.668 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1760190314 VQALFFJCTIHULR-HNNXBMFYSA-N 432.506 -0.241 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC2(CO)CN(C(=O)OC(C)(C)C)C2)n1 2255607219 XCPFUIPDLRTFGY-UHFFFAOYSA-N 437.306 -0.174 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)Cc1ccccn1 1705904198 IHPSXNUDNRHYLW-INIZCTEOSA-N 449.537 -0.055 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)COCCO1 1722414257 YSDNIGKCALQQEM-CRAIPNDOSA-N 427.527 -0.124 30 10 IBEE C=C(C)COCCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1749211153 UODSDFVOXILWNW-HNNXBMFYSA-N 431.497 -0.746 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(CC)CC)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1760252913 XMUYRCDKCQKPGB-INIZCTEOSA-N 444.540 -0.060 30 10 IBEE N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccco2)c(=O)n1CCN1CCOCC1 514648636 KVDYCNKREXPOHZ-UHFFFAOYSA-N 428.514 -0.040 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)CC1 1152967546 KXXGCVJXMQLXDY-UHFFFAOYSA-N 440.547 -0.376 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2CCC(=O)N[C@@H]2C1 1286349808 OWIZGVYKKKLDNM-XHSDSOJGSA-N 436.538 -0.261 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C[C@@H]3CC(=O)NC3=O)cc2)CC1 1623148713 LMXBSWPIBNGFPL-OAHLLOKOSA-N 433.490 -0.491 30 10 IBEE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCN(O)C3=O)ccc2F)CC1 1641378771 FVBFRHGRISJEFB-CQSZACIVSA-N 428.442 -0.602 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](n2cncn2)C1 1722698874 OBVFTUPULNJKIS-LSDHHAIUSA-N 434.526 -0.085 30 10 IBEE CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 1848436850 HLVPIMVSSMJFPS-FGGJYCBVSA-N 426.462 -0.492 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCN([C@@H]3CCN(S(=O)(=O)CC(C)C)C3)CC2=O)CC1=O 1855023917 KDNYGESVGIZSQD-DLBZAZTESA-N 440.566 -0.248 30 10 IBEE Cn1ncc(Br)c1C=c1sc(=C(C#N)C#N)n(CCN2CCOCC2)c1=O 782599073 QHHZWNOGTZMFCD-UHFFFAOYSA-N 449.334 -0.235 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1358964289 WXUIEMCFUQKEKV-JKSUJKDBSA-N 437.522 -0.733 30 10 IBEE COC(OC)C(=O)N1CCN(C(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 1469991213 ITTOSELNDWKEIG-CYBMUJFWSA-N 438.506 -0.207 30 10 IBEE Cc1nn(C)c(N2CCN(c3nnc([C@@H]4CCC(=O)N4)n3CC(=O)N(C)C)CC2)c1C#N 1543001758 BCJCMXRYXQCWDS-HNNXBMFYSA-N 440.512 -0.442 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cccnc3)n2CCS(=O)(=O)NC)CC1 1588913540 MCONMUHLLMOGPK-UHFFFAOYSA-N 431.522 -0.145 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1 1595569338 FIBJOCBGUOLZBM-OAHLLOKOSA-N 430.513 -0.257 30 10 IBEE N#CCS(=O)(=O)c1ccc(F)c(C(=O)N[C@H]2CC(=O)N(CCN3CCOCC3)C2)c1 1618476182 PHXMEKXGTHSBDU-AWEZNQCLSA-N 438.481 -0.214 30 10 IBEE C#CC[C@H](CO)NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1 1636838615 FZXWKQOUYFFDRL-HIFRSBDPSA-N 436.939 -0.078 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCC(=O)N2)n1CCNS(=O)(=O)Cc1ccon1 1722381578 RXPVLRVQIWXQRB-HNNXBMFYSA-N 431.478 -0.590 30 10 IBEE C#CCSCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@]1(OCC)CCOC1 1722464712 PTIOKKJXSFUKLT-QRWLVFNGSA-N 448.549 -0.556 30 10 IBEE C#CCN(C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1)[C@@H]1CCS(=O)(=O)C1 737808152 GFSJPBBEVSZUAJ-CQSZACIVSA-N 429.476 -0.136 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCC(O)CC1 1286377302 VGFZAVRMXBTDAT-KRWDZBQOSA-N 440.570 -0.473 30 10 IBEE C=C(C)[C@@H]1OCC[C@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1300877509 YHFZFYORWFHPNL-XHSDSOJGSA-N 445.524 -0.456 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCS(=O)(=O)CC 1301499676 DKQGQRUEWTUXEX-ZDUSSCGKSA-N 433.556 -0.647 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccn(C)n2)CC1 1359036440 WRBMJPLKWGFYDL-QGZVFWFLSA-N 448.553 -0.852 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN(C(=O)COC)CC2)nnc1[C@]1(OCC)CCOC1 1595602781 QYKIGDVZTSIBJK-FQEVSTJZSA-N 436.513 -0.473 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C)C1=O 1596831427 NNQHWTIKLMDGCB-GLJUWKHASA-N 439.542 -0.315 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@]2(COC)CCN(C(=O)OC(C)(C)C)C2)CC1 1632966706 WCKZTZQNVHUWOR-LJQANCHMSA-N 444.554 -0.128 30 10 IBEE COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc1 1645992270 ZISAYCZEWQPECL-GDZNZVCISA-N 427.504 -0.241 30 10 IBEE C=C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCS(C)(=O)=O)CC1 1705768845 BLNQHNHSVZMDFW-AWEZNQCLSA-N 433.556 -0.188 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1748930002 VNIFYINSPJQYFR-LSDHHAIUSA-N 429.568 -0.079 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(CC)[C@H]1CCS(=O)(=O)C1 1760553677 GFSQBTWTMRKAGU-KBPBESRZSA-N 445.567 -0.157 30 10 IBEE O=C(NCC#CCN1CCOCC1)[C@H]1CCCN(S(=O)(=O)NCC(F)(F)F)C1 1850016941 RBTJUYWHPAVCOQ-AWEZNQCLSA-N 426.461 -0.453 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)OCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)C1=O 726043583 YJVMFJSTFADYJJ-CYBMUJFWSA-N 443.478 -0.822 30 10 IBEE C[C@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CCN(C4CC4)[C@H](C#N)C3)cn2)C[C@@H](C)O1 762447543 XBOWDMHDOGRRTA-RVKKMQEKSA-N 443.508 -0.344 30 10 IBEE C#CCCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)CC1 1286317375 OZYTVYCJPQWLDM-CQSZACIVSA-N 432.572 -0.227 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C1CC1 1359333305 UBJVJYLQWCFHMU-CQSZACIVSA-N 433.556 -0.190 30 10 IBEE N#CC1(C[C@H](O)CN2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)CCOCC1 1559639864 FHCKFRFEBJCFER-JKSUJKDBSA-N 435.568 -0.808 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(OC)CCOC1 1587639752 MUCMPUVDZBHYLW-DAYGRLMNSA-N 427.527 -0.126 30 10 IBEE N#C[C@]12CN(CC(=O)NCc3ccc(C(=O)N4CCOCC4)cc3)C[C@H]1CS(=O)(=O)C2 1655770290 ALHGARVRAJVWFR-GHTZIAJQSA-N 446.529 -0.355 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCCN(C)S(=O)(=O)CC)CC1 1690110713 XDPOSKKTXPJMNE-UHFFFAOYSA-N 439.586 -0.157 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCOCC)CC1 1760265821 JXHMIMPWWOMTOQ-AWEZNQCLSA-N 426.543 -0.109 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C(=O)NCCOC)CC1 1286778647 IJPYLTSLCZFEFP-UHFFFAOYSA-N 447.540 -0.205 30 10 IBEE C=CCNC(=O)Cn1c(C2CCC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1286785982 LPTVFYYSBVSKJC-UHFFFAOYSA-N 443.512 -0.686 30 10 IBEE C#CCSCCn1c(Cc2cccnc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1300766827 LLQPCJKPIAAJAT-MRXNPFEDSA-N 425.518 -0.223 30 10 IBEE C=CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1)C1CC1 1301327779 XBLADANBMJREKQ-YJBOKZPZSA-N 427.527 -0.083 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1301589210 PFXFTWYSCXWYIC-CABCVRRESA-N 447.583 -0.099 30 10 IBEE CCS(=O)(=O)NCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1 1314551954 HEEVAOYGRXZSPA-BBRMVZONSA-N 448.546 -0.048 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@](F)(C#N)C3)n2CC2(O)CCC2)C1 1698312473 IATTWUKRMZCDMY-CJNGLKHVSA-N 428.490 -0.032 30 10 IBEE C#CCN(c1nnc(COCC)n1CCN1CCCS1(=O)=O)[C@@H]1CCS(=O)(=O)C1 1722369956 JOHQXDNCACSGKN-OAHLLOKOSA-N 445.567 -0.523 30 10 IBEE C#CCN(CC#C)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCNS(=O)(=O)CC 1722376864 FXWGFPMNDJXPED-UHFFFAOYSA-N 439.505 -0.067 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2ccc[nH]2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760552556 SBEIZOVJSJKVGC-CYBMUJFWSA-N 433.494 -0.979 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2cc(-n3ccnc3)cs2)c(=O)n1CC(N)=O 544077830 QETOBONHUAYPDW-UHFFFAOYSA-N 442.526 -0.330 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(C[C@H]3CCOC3)c2=O)cn1 749867533 AHZIJLHIDABZMA-OAHLLOKOSA-N 445.545 -0.182 30 10 IBEE C#Cc1ccc(NC(=O)CCN2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)cc1 1167772841 YIARCXSOKQNQDW-LJQANCHMSA-N 432.546 -0.083 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCOC[C@H]2C)CC1 1507722422 WMDIFKNPUPLSSF-SJORKVTESA-N 439.586 -0.636 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCO[C@@H](CNC(C)=O)C1 1595570024 UPHYATMAMBXEKQ-KRWDZBQOSA-N 430.513 -0.217 30 10 IBEE CS(=O)(=O)N1CCC(NC(=O)Cn2cc(CN3CCOCC3)cc(C#N)c2=O)CC1 1641145340 CXYJYFBAXWZHHH-UHFFFAOYSA-N 437.522 -0.908 30 10 IBEE C[C@@H](C(=O)NC1CC1)N1CCN(CC#CCN2CCN([C@H](C)C(=O)NC3CC3)CC2)CC1 583767964 CIXDRTXSJPIVOD-BGYRXZFFSA-N 444.624 -0.441 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(F)(F)F)C1 1286780135 MIYGGQOYDWHVFQ-GHMZBOCLSA-N 440.448 -0.042 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(C)c1 1300671067 BDDQLKKDUFDISH-INIZCTEOSA-N 437.526 -0.521 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCn1cncn1 1358994868 XWIWFTHURNRDFV-MRXNPFEDSA-N 432.510 -0.634 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1508080313 NLVZLVOJQINYHW-UHFFFAOYSA-N 441.540 -0.275 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2ncc(F)cn2)CC1 1508087856 QHEMSUXYHPVPHM-CQSZACIVSA-N 429.460 -0.213 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCCCS(C)(=O)=O 1539178296 GPENVMQNGJMRCC-OAHLLOKOSA-N 447.583 -0.105 30 10 IBEE C#CCN(c1nnc(-c2noc3c2COCC3)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1689988985 ZVVWHFLTBKJFJG-CYBMUJFWSA-N 448.505 -0.279 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](Cn2cccn2)C1 1760522028 KGWDSNJPPNVDCE-HOTGVXAUSA-N 449.537 -0.416 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1772566553 GACFZULLBGVMNG-MRXNPFEDSA-N 444.540 -0.724 30 10 IBEE C[C@@H](C#N)CN(C)S(=O)(=O)NCCN=c1ncnc2n(C)[nH]c(Br)c1-2 800046886 DPZUTFVNXZCWHC-VIFPVBQESA-N 431.320 -0.163 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)NC(C)C 1286821046 ZBLVLTCUADWVBS-AWEZNQCLSA-N 447.583 -0.258 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)CC1 1302921299 BRWCSUPBSKXYCK-UHFFFAOYSA-N 439.559 -0.049 30 10 IBEE C#CCN(c1nnc(C2CC2)n1CCOCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1358962018 ITDLYTVDBCICSX-HNNXBMFYSA-N 430.552 -0.157 30 10 IBEE C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1CC1(O)CCS(=O)(=O)CC1 1507713840 YVAICNYNPIVZLI-UHFFFAOYSA-N 439.538 -0.574 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCCCO)[C@H]1CCS(=O)(=O)C1 1588054506 NWKUJPBDYDDREP-HOTGVXAUSA-N 444.579 -0.031 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCN2CCOC[C@@H]2C)CC1 1690143880 FVFOFHFRWZELEC-FUHWJXTLSA-N 443.552 -0.084 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)OC)CC1 1690661027 SSXMWLWYASLPEL-LBPRGKRZSA-N 429.503 -0.921 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CC[C@H]2CCNC(=O)[C@H]2C1 1690714001 BOQGNDKCBPEGLY-CABCVRRESA-N 438.554 -0.021 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@H]1CC[C@@]2(CCOC2)O1 1723955280 HGYJDVNOXXZFKV-AFIMGQEJSA-N 440.526 -0.045 30 10 IBEE CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@@H]12)c1csc(N)n1 34299915 OITCOWCNESRWSM-HBNYPJHTSA-N 429.505 -0.256 30 10 IBEE Cn1cc(S(=O)(=O)NN=C[C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)c(=O)n(C)c1=O 776726950 WJKFJLYBNZDJJL-QGZVFWFLSA-N 429.499 -0.005 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nscc2I)CC1 1558075677 ZQRIUDLWUOKJJR-UHFFFAOYSA-N 440.288 -0.027 30 10 IBEE N#C[C@]12CN(C(=O)Cc3csc([C@H]4CCS(=O)(=O)C4)n3)C[C@H]1CS(=O)(=O)C2 1616337482 YWKKXRHAOUQQKT-MQIPJXDCSA-N 429.545 -0.016 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H](C)N2CCOCC2)CC1 1286490690 OXEFINLNVBQNBF-SJLPKXTDSA-N 443.552 -0.084 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N(C)CCN1CCOCC1 1301478001 GOGJMVBRIDYQLT-UHFFFAOYSA-N 428.497 -0.004 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1508080211 MGZXHKRAGPFCOL-KRWDZBQOSA-N 439.524 -0.220 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(C)CCN1CCOCC1 1595789573 WXTDHQPMOJMISQ-OAHLLOKOSA-N 426.543 -0.402 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCC(=O)NCCC)[C@@H]1CCS(=O)(=O)C1 1689988065 ILOXDGKHJNSOAG-HUUCEWRRSA-N 436.538 -0.228 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2occc2C)c(=O)n1CCN1CCOCC1 440371781 CPUACLDIZFKVPU-UHFFFAOYSA-N 446.529 -0.591 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)N(C)C)CC1 669808662 KQBMZZNCQVDPOU-OAHLLOKOSA-N 441.558 -0.993 30 10 IBEE CCOCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@@H]1CCCO1 837854413 ZNCHJNQATBAYNU-INIZCTEOSA-N 445.545 -0.132 30 10 IBEE C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1286758505 OXXVPLONTOJDOY-QAPCUYQASA-N 427.527 -0.059 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@]2(CCC(=O)N2)C1 1286778658 CPXBSCMKRHCVRZ-YVEFUNNKSA-N 425.515 -0.951 30 10 IBEE CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1CCN(CC#N)CC1 1650789158 OPGCQAXXKFOUHK-KRWDZBQOSA-N 442.563 -0.128 30 10 IBEE C#CCN(c1nnc(-c2ccccn2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1689986332 NIYUWMJTTHPUIR-AWEZNQCLSA-N 438.535 -0.484 30 10 IBEE C=C(C)COCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1690309631 FXUBUOPDSHFIGD-INIZCTEOSA-N 447.540 -0.005 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)OC[C@@H]2C1 1705937921 ISADUKNRUYWHCZ-AWEZNQCLSA-N 438.510 -0.358 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCOCCN(C)C 1722295485 KUBBFRYDECWATL-HOTGVXAUSA-N 428.559 -0.353 30 10 IBEE CNC(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@](C)(C#N)C1 1769330596 BDTHRQCFHWQXNC-RDTXWAMCSA-N 439.542 -0.123 30 10 IBEE C#CCN1CCN(C(=O)CN2CCN([C@H]3CCCN(c4cc(C)nn4C)C3=O)CC2)CC1 780567867 YOSXZHHKZDASEB-FQEVSTJZSA-N 441.580 -0.381 30 10 IBEE N#Cc1cn(CCNC(=O)[C@@H]2CS[C@H](Cc3ccccc3F)C(=O)N2)c(=O)nc1O 1301210845 FOKWMJGWOKGWNY-LSDHHAIUSA-N 431.449 -0.081 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCN2CCN(c3ccccc3)CC2)CC1 1477271955 FBOZCZLZZUKIGD-UHFFFAOYSA-N 434.566 -0.397 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCS(=O)(=O)NC(C)C)CC1 1539428255 OIPQJQPHHATSIJ-UHFFFAOYSA-N 437.570 -0.403 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@]2(O)CCN(C)C2)CC1 1740701142 WANAEHQYJHRQHK-NRFANRHFSA-N 431.541 -0.551 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(C)CN(C)C2=O)CC1 1749008796 BNLQNSZPVOHTRH-YCRPNKLZSA-N 427.509 -0.327 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](COC)C1 1749670811 WLTYSYYDEMRGGN-HUUCEWRRSA-N 442.542 -0.614 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)CC1 27901164 XQAXIPNASYCZRN-UHFFFAOYSA-N 443.548 -0.305 30 10 IBEE COc1cc(C#N)ccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 463675576 AOTGDWNSZMYBCK-UHFFFAOYSA-N 430.508 -0.550 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)NC3CC3)c2)CC1 515179342 OBVILDKVYWMGOM-UHFFFAOYSA-N 442.563 -0.264 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(O)CCSC1)[C@H]1CCS(=O)(=O)C1 1539222713 XDGYUNDZPGBRJZ-DEYYWGMASA-N 439.563 -0.276 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)CC1 1562108398 BJTBYRVYKISDPA-UHFFFAOYSA-N 429.524 -0.446 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@H](COC)OC)[C@@H]1CCS(=O)(=O)C1 1689977883 GEESJTCNMYIVJF-HZPDHXFCSA-N 439.538 -0.198 30 10 IBEE CCC(CC)NC(=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCCS1(=O)=O 1762301315 CONWLGQRIPJFKI-HNNXBMFYSA-N 439.542 -0.039 30 10 IBEE CCC(CC)NC(=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCCS1(=O)=O 1762301316 CONWLGQRIPJFKI-OAHLLOKOSA-N 439.542 -0.039 30 10 IBEE CS(=O)(=O)N1CCN(CC(=O)N2CSC[C@H]2C(=O)Nc2ccc(C#N)cc2)CC1 469480220 RHMUVTLFLOGLPD-INIZCTEOSA-N 437.547 -0.025 30 10 IBEE Cn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1=O 828511163 KAOQPKVXDUNZLQ-KPKJPENVSA-N 443.485 -0.436 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCC=C)CC1 1539481241 JCQRUPQGOPMENF-INIZCTEOSA-N 448.549 -0.552 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCOC2)n1 1740689452 WTPMWUNUYLSXRZ-UWJYYQICSA-N 443.508 -0.137 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NC 1760116450 HKQIWMBBWQFKHP-KGLIPLIRSA-N 426.543 -0.159 30 10 IBEE C#CCOCCOCCOCCOCCOCCC(=O)NCCN1C(=O)C=CC1=O 2069668786 AFUMSMRNGMGCCB-UHFFFAOYSA-N 426.466 -0.866 30 10 IBEE CCOCCn1c(=C(C#N)C(=O)NC)sc(=Cc2c(Br)cnn2C)c1=O 618639300 HFEFLHSRLLHHLP-UHFFFAOYSA-N 440.323 -0.309 30 10 IBEE O=S(=O)(O)O/N=C(/Cc1c[nH]c2ccccc12)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 1086463257 DNDNWOWHUWNBCK-ODLPFSSFSA-N 448.475 -0.624 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2csc(S[C@H](C)C(N)=O)n2)CC1 1175514693 DZEYOOWCTXLELD-LLVKDONJSA-N 431.565 -0.737 30 10 IBEE C#CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(S(C)(=O)=O)CC1 1286317368 OZYTVYCJPQWLDM-AWEZNQCLSA-N 432.572 -0.227 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@]2(CCOC2)C1 1301501543 ZAVZXILEVGNZPV-KDOFPFPSSA-N 425.511 -0.522 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1Cc1nncn1CC)[C@@H]1CCS(=O)(=O)C1 1358955031 CLKHQTJMPMFTLL-CQSZACIVSA-N 434.526 -0.297 30 10 IBEE N#C[C@]12CN(C(=O)[C@@H]3C[C@@H](O)CN3C(=O)Cc3ccccc3F)C[C@H]1CS(=O)(=O)C2 1456613888 PJKJPWRUNXDHQR-NVALYEJGSA-N 435.477 -0.273 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc([C@]3(C)NC(=O)N(C)C3=O)cc2)CC1 1476801353 ORHAIHCLTQKVRO-IBGZPJMESA-N 448.505 -0.300 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](C)(C(=O)NC)C1 1722332095 CTPSVIWJWZJLMC-DNVCBOLYSA-N 438.554 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCCO2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1749670667 UORDLWZLBFUJIN-INIZCTEOSA-N 447.540 -0.005 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@H]1CCCN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1=O 1853789817 OQFSJWMUQSGQSO-IRXDYDNUSA-N 440.566 -0.106 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc([N+](=O)[O-])cc2)c(=O)n1CCN1CCOCC1 603826027 YBJRVAIXQMRIND-UHFFFAOYSA-N 443.485 -0.601 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@](C)(c2cccc(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 733795232 WDIVHKSKKLDRKU-FOIQADDNSA-N 448.501 -0.384 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@H]1CCCO1 837850114 WQWNBNIXJZCUMO-OAHLLOKOSA-N 431.518 -0.522 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N 1359300576 FVBJLYIDVRIYNT-ZIAGYGMSSA-N 425.515 -0.491 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CS(=O)(=O)c3ccccc3O2)CC1 1470596896 HSFHDZAQYKTUFZ-CQSZACIVSA-N 442.519 -0.984 30 10 IBEE C#CC[C@@H](NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(C(C)=O)CC2)c1)C(=O)OC 1642415511 UQRDFUAGFARJCP-MRXNPFEDSA-N 439.465 -0.027 30 10 IBEE CS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1 1750204184 FXZMXARQTZSSHK-AWEZNQCLSA-N 446.555 -0.604 30 10 IBEE CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)COC4=O)ccc3N3CCOC[C@H]32)C1=O 2296565692 KJXNOCOFJLBIHT-KRWDZBQOSA-N 439.424 -0.006 30 10 IBEE CN(C)CCN1C[C@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O 468209377 HXXMDTDGIWNAOV-QGZVFWFLSA-N 433.534 -0.199 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN3CCOC[C@H]3C2)CC1 544524194 PBVFXTUXDIFTFU-GOSISDBHSA-N 433.534 -0.592 30 10 IBEE COc1cc(C)nc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(=O)N(C)C)c2=O)c1 611466211 HPKYWCGLEYAQRZ-UHFFFAOYSA-N 441.513 -0.508 30 10 IBEE COc1cc(C)nc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(=O)N(C)C)c2=O)c1 611466219 PIZADRNZGGWQQG-UHFFFAOYSA-N 443.529 -0.262 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1508059582 XQMDSOOCRKRJES-ZIAGYGMSSA-N 433.556 -0.190 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)NC)CC1 1539124117 CDCPASMSJXYTQB-OAHLLOKOSA-N 439.542 -0.514 30 10 IBEE COC[C@H](F)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1555274385 BQQOJLMSOWTSBQ-MGPQQGTHSA-N 432.478 -0.676 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)CS(=O)(=O)CC 1595551832 WFQOFEBUFMLIGW-ZIAGYGMSSA-N 447.583 -0.258 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC2=CCCOC2)C1 1620171662 HMZFLHCPXRVZFU-HOTGVXAUSA-N 438.510 -0.314 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cccn2C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1705931848 CJFNEYXMMBPSAC-CQSZACIVSA-N 447.521 -0.969 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCCCO)CC1 1722437711 PLTHVZUJBKXPBC-KRWDZBQOSA-N 440.570 -0.471 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC[S@](=O)CC)[C@@H]1CCS(=O)(=O)C1 1748802844 SHGHPDQYNJHQBJ-WQIZZMQYSA-N 441.579 -0.091 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1cnnn1C)[C@@H]1CCS(=O)(=O)C1 1748821303 ONKCGZPYAKXGMY-CQSZACIVSA-N 432.510 -0.796 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@@H]2C1 1760154807 JFJSAUBMAVWSTC-GJZGRUSLSA-N 438.510 -0.335 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](COC)C1 1760155450 YETQWZLOXGPAIZ-HOTGVXAUSA-N 427.527 -0.124 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(NC(C)=O)CC1 1760515851 GXPYFMDHHPTSFL-GFCCVEGCSA-N 427.531 -0.705 30 10 IBEE CN(C)S(=O)(=O)[C@@H]1CCCN(CC#CCN2CCC[C@@H](S(=O)(=O)N(C)C)C2)C1 511139221 PUXIYYJMBACBAF-QZTJIDSGSA-N 434.628 -0.299 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2OCC[C@H]2COC)n1C[C@]1(O)CCS(=O)(=O)C1 1286470140 QPRRCTSJUCPSKS-TXPKVOOTSA-N 442.538 -0.362 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCO[C@@H]1CCOC1 1360714333 OEUCSPDOULQKSI-ZNMIVQPWSA-N 428.515 -0.187 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCO)CCOCCO)CC2)cc1 1454215917 BOVCNAZUWYWCRF-UHFFFAOYSA-N 425.507 -0.211 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2ccc(S(=O)(=O)N(C)C)cc2)CC1 1455116280 WWYQTJHKQBPDTB-UHFFFAOYSA-N 428.536 -0.909 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)N(C)C 1539539696 XGQKQOULDVFOJU-XJKSGUPXSA-N 432.572 -0.228 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(S(C)(=O)=O)CC1 1722726670 DRCRHQVIZNDMQF-UHFFFAOYSA-N 441.539 -0.583 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@]2(CCS(=O)(=O)C2)C1 1749630636 VDXFWYXKPKCDAJ-WMLDXEAASA-N 445.567 -0.188 30 10 IBEE CC1(C)OB(c2ccsc2S(=O)(=O)NCCCNS(N)(=O)=O)OC1(C)C 2282853669 HBUNSQXULRFUQK-UHFFFAOYSA-N 425.363 -0.491 30 10 IBEE COc1ccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1OC 254839261 VXUKDVBPBWVORY-MJXUCMMTSA-N 445.436 -0.517 30 10 IBEE CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cc(OC)cc(C)n2)c1=O 537395989 QBSKULQKRGXKAH-UHFFFAOYSA-N 446.529 -0.076 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)CC1 1197164943 DXQYVNLZUAAIJM-CQSZACIVSA-N 444.539 -0.832 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)COC)CC1 1286509189 NPBWJPBKIBADKT-HNNXBMFYSA-N 441.579 -0.158 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CC)[C@H]1CCS(=O)(=O)C1 1359287473 FXDGPJXWIQNLNU-KBPBESRZSA-N 433.556 -0.190 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CC2)C1 1359321738 KWERIPNHOXGVLV-CABCVRRESA-N 427.527 -0.083 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCN(CCOC)C(=O)C1 1540901691 MGODGWAVAPBLHJ-UHFFFAOYSA-N 437.526 -0.426 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCC[C@@H](N3CCN(S(=O)(=O)C(C)C)CC3)C2=O)CC1=O 1854821911 VIKMIMPPFZGDIE-DLBZAZTESA-N 440.566 -0.106 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC(=O)NC)CC1 1286494633 VTYLPHIPMOBNIM-OAHLLOKOSA-N 436.538 -0.718 30 10 IBEE C#CCN(C(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1)[C@H]1CCS(=O)(=O)C1 1319796486 RJRWNSWVWNCCLK-HNNXBMFYSA-N 443.551 -0.595 30 10 IBEE C#CCN(c1nnc(-c2noc3c2COCC3)n1CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 1358962646 UDXDETMZODFZGI-CYBMUJFWSA-N 448.505 -0.231 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1 1455115799 ROBLQMRYHSSUPK-UHFFFAOYSA-N 426.520 -0.548 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)Cc2cccc(S(C)(=O)=O)c2)CC1 1463169740 YOWOJXCOHXWNKA-UHFFFAOYSA-N 427.548 -0.323 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCS(=O)(=O)Cc2ccccc2)CC1 1468204432 RKWIHPREPOBFHS-UHFFFAOYSA-N 428.536 -0.604 30 10 IBEE CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1=O 1560193932 NYUUFBKXVQEKBQ-CWFSZBLJSA-N 445.501 -0.255 30 10 IBEE CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC2(C[C@@H](O)CNC2=O)C1 1634492643 RVSJVTFJRXQIQG-HIFRSBDPSA-N 434.518 -0.151 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3cc(C)ccc3OC)C2)CC1 1643372419 KMAOYVALWJDNFQ-MRXNPFEDSA-N 434.518 -0.032 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H]2OC(=O)O[C@H]2C1 1705903089 PSSGHNTWOHLJTB-UPJWGTAASA-N 425.467 -0.404 30 10 IBEE CC(C)NC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N 1761267450 FOEIXRJAAFQEPK-KBPBESRZSA-N 427.531 -0.126 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCNC(=O)OC(C)(C)C 2243438133 HOGQJBRWPKTBGH-UHFFFAOYSA-N 431.324 -0.083 30 10 IBEE CS(=O)(=O)NCC1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)CC1 804328240 FLIDIUMGWVJSKR-UHFFFAOYSA-N 428.536 -0.097 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOC1=O 1358949270 XMUWFUUOORYSBP-CQSZACIVSA-N 426.499 -0.477 30 10 IBEE C=CCCCn1c(C(=O)NC(C)C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1359207469 LRMZORGKLSGDPN-UHFFFAOYSA-N 445.528 -0.151 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)C[C@H]1C 1508130909 JGSIZGAJWYRPMR-CHWSQXEVSA-N 448.571 -0.844 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CC(C)(C)OC)CC1 1588837530 XBPRTTSAUXHYDS-INIZCTEOSA-N 440.570 -0.209 30 10 IBEE CC1=C2C(=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@@H]2O)C(=O)c2c(O)cccc21 1616048291 RERWXFYXXMUCKE-TUBQSGQPSA-N 442.424 -0.294 30 10 IBEE C#CCSCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1705652529 CJXYNQDXSAONCS-UHFFFAOYSA-N 447.565 -0.290 30 10 IBEE C=CCNC(=O)Cn1c(Cc2cn3ccccc3n2)nnc1N1CCO[C@H](C(=O)NC)C1 1286790332 QCPJYECJZRKOLP-INIZCTEOSA-N 438.492 -0.230 30 10 IBEE CCOCc1nnc(N2CCN(c3ncccc3C#N)CC2)n1CCNS(C)(=O)=O 1548175137 MOBAGJSWMFETPV-UHFFFAOYSA-N 434.526 -0.043 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](C)c2ccc(S(=O)(=O)NC)cc2)CC1 1677512019 LCEFSBGOHLJRKP-CQSZACIVSA-N 443.551 -0.550 30 10 IBEE CNS(=O)(=O)CCn1c(-c2noc3c2COCC3)nnc1N1CC[C@@](F)(C#N)C1 1697024942 YQOABJRVPUTSOQ-MRXNPFEDSA-N 425.446 -0.003 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](C(=O)OC)C1 1705902726 JFARHYOXQZSDSN-KBPBESRZSA-N 425.511 -0.128 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCN1CCOCC1 1751232591 ICMJKQXDZBFQNI-LSDHHAIUSA-N 427.531 -0.661 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760178952 HNPVDHFAIJPHMF-CQSZACIVSA-N 443.551 -0.815 30 10 IBEE CC1(C)OB(c2cnc(N(C[C@H]3CCN(C(=O)[C@H](O)CO)C3)C3CC3)nc2)OC1(C)C 204876450 QEVPEZARKVCGME-WMLDXEAASA-N 432.330 -0.054 30 10 IBEE CCN1CCN(C(=O)C(C#N)=c2sc(=Cc3cc(OC)cc(C)n3)c(=O)n2C)CC1 538496753 CMOQWZPDLAHVPV-UHFFFAOYSA-N 427.530 -0.174 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccccc2CN2CCC(O)CC2)CC1 1469232086 ZSSJXPISLZWKCR-UHFFFAOYSA-N 449.577 -0.062 30 10 IBEE CCO[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCN2CCN(C(C)=O)CC2)CCOC1 1547918294 DUTBWRFCUKHULN-NQIIRXRSSA-N 447.540 -0.177 30 10 IBEE C#CC[C@H](NC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)OC 1556970628 CPECHUQQNGQMLB-KRWDZBQOSA-N 435.502 -0.019 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)NCC=C)c2)CC1 1636475361 FAGOSFHEPUBCGM-UHFFFAOYSA-N 444.510 -0.485 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(=O)n(C)cc2Br)CC1 1674881438 UZMCZKUQSBJGJN-UHFFFAOYSA-N 432.300 -0.235 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(C)(=O)=O 1689852453 FMNWDSFCVMYQBI-KBPBESRZSA-N 448.571 -0.992 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cnn(C)c2)CC1 1690146123 GOAGOILKRCAVOL-QGZVFWFLSA-N 445.549 -0.072 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCOC2(CCOCC2)C1 1722690081 FFGABPGBIFEMDU-CQSZACIVSA-N 442.542 -0.424 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N(C)CC(=O)N1CCOCC1 1760552220 GYOWODGAOZOOCY-UHFFFAOYSA-N 437.526 -0.426 30 10 IBEE CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@@H]12)c1csc(N)n1 306146794 OITCOWCNESRWSM-PELKAZGASA-N 429.505 -0.256 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H]1COCCO1 1286411143 ZJXZNVWQIVVASG-IRXDYDNUSA-N 437.522 -0.511 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1300487127 GRVNRYLBYNJZLL-CQSZACIVSA-N 440.551 -0.541 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)NC(C)(C)C)CC1 1690111411 BEZAGTWVLGNHLI-OAHLLOKOSA-N 439.586 -0.052 30 10 IBEE CO[C@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1729842518 MTAQVEMFWIHUIK-GDBMZVCRSA-N 439.476 -0.089 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@H]2C1 1740709457 NSYTYRUKTWSKMH-OLZOCXBDSA-N 427.556 -0.532 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2CCCC[C@H]2C1 1740951963 QUAIADQVORBLKK-GJZGRUSLSA-N 425.559 -0.135 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1772566447 HNRXCBZEJGYMNP-MRXNPFEDSA-N 444.540 -0.724 30 10 IBEE CC1(C)OB(c2sc(S(=O)(=O)NC(CN)(CO)CO)cc2Cl)OC1(C)C 2282305049 SNXDPWBHYGUFFX-UHFFFAOYSA-N 426.753 -0.339 30 10 IBEE CC1(C)OB(c2csc(S(=O)(=O)NCCS(=O)(=O)CCO)c2)OC1(C)C 2360905816 BRMZQUXBUZOKOK-UHFFFAOYSA-N 425.359 -0.267 30 10 IBEE C=CCS(=O)(=O)CCn1c(COCC)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1286822762 HANLHAKGMPTWCU-CQSZACIVSA-N 440.526 -0.112 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(C#N)CC3)n2CCOCCCO)C1 1519562241 FMGOCMLDNVZKRR-MRXNPFEDSA-N 442.542 -0.250 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1540869509 OZMVTRMZHXBSNK-LBPRGKRZSA-N 436.494 -0.069 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCOC1)[C@H]1CCS(=O)(=O)C1 1748818443 ZSCBPEWGTITXPE-XHSDSOJGSA-N 442.563 -0.157 30 10 IBEE C=CCN(C[C@H]1CCC(=O)N(C(=O)CN2CCCS2(=O)=O)C1)[C@@H]1CCN(C)C1=O 1857067797 INFKHWMLMKFZMO-HZPDHXFCSA-N 426.539 -0.494 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc(CNC(C)=O)s1)[C@H]1CCS(=O)(=O)C1 1116181143 IPZYBPITKPQNJP-ZDUSSCGKSA-N 447.560 -0.689 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(C(N)=O)c1 1286376482 LMBHQVXRQRFNOK-INIZCTEOSA-N 432.506 -0.172 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CC[C@H](CO)O2)CC1 1507737656 DJLIHYBCAUARFP-GVDBMIGSSA-N 430.509 -0.265 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@]2(C)CN(C)C2=O)CC1 1539466942 JWAFQSPHEZCYMR-NRFANRHFSA-N 429.525 -0.140 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1595544022 FFJLMQMEZAMZJX-CVEARBPZSA-N 431.541 -0.127 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(O)CC1)[C@@H]1CCS(=O)(=O)C1 1705560035 HSCMVFWJCHLEDM-CHWSQXEVSA-N 431.540 -0.960 30 10 IBEE COCC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(C#N)o2)CC1 1770677372 CHNJFNVHMSZCIE-CQSZACIVSA-N 448.505 -0.012 30 10 IBEE CC1(C)OB(c2cnc(N(C[C@@H]3CCN(C(=O)[C@H](O)CO)C3)C3CC3)nc2)OC1(C)C 204876428 QEVPEZARKVCGME-RHSMWYFYSA-N 432.330 -0.054 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1358960776 LPVXVHNGTVGHPQ-AWEZNQCLSA-N 425.536 -0.045 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H]2COCCN2C(=O)OCc2ccccc2)CC1 1568701405 POGWNBSLPXFYMH-LJQANCHMSA-N 428.489 -0.082 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H]3CCCS(=O)(=O)[C@@]3(C(F)(F)F)C2)C1=O 1586512882 WLNUZUKQYISPHO-BONVTDFDSA-N 437.396 -0.069 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1690622375 NZVLWSGVZGCDCJ-CVEARBPZSA-N 445.542 -0.335 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(Cl)nc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740956896 URUKEQIJQSNUIO-ZDUSSCGKSA-N 444.883 -0.557 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2Cc2ncn(C)n2)CC1 1749015317 CNAHXHBPZHQMGN-UHFFFAOYSA-N 425.497 -0.457 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cscn2)c(=O)n1C[C@H]1CCCO1 497580863 ORACCQWWXUXYNF-CQSZACIVSA-N 432.527 -0.093 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C1CC1 1286431937 UBJVNSIPAJTXHT-QGZVFWFLSA-N 448.549 -0.400 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H](C)N2CCOCC2)CC1 1286490689 OXEFINLNVBQNBF-FUHWJXTLSA-N 443.552 -0.084 30 10 IBEE N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCS(=O)(=O)C[C@H]2CCO)CC1 1308095262 ZSJACVUNIUVCAF-CVEARBPZSA-N 426.564 -0.062 30 10 IBEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1722538379 XJUQBMYKWRXVDR-GJZGRUSLSA-N 442.542 -0.485 30 10 IBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCCS1(=O)=O 1740679841 KZIWPBZFQNVMSI-LSDHHAIUSA-N 447.583 -0.058 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](NC(C)=O)C1 1749650659 DPGJIKXKXSNJQH-JSGCOSHPSA-N 427.531 -0.705 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN3C(=O)NC[C@H]3C2)nnc1[C@]1(OC(C)C)CCOC1 1749682029 NFIXXDNVDJPQFW-YWZLYKJASA-N 433.513 -0.165 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(F)c(F)c2)c(=O)n1CCN1CCOCC1 603924286 BIUVFKLLYWJYJZ-UHFFFAOYSA-N 434.468 -0.231 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)N[C@@H](C)COC)n(C[C@@H]3CCCO3)c2=O)cn1 732561614 RLYAKKBWINXIIH-HOCLYGCPSA-N 445.545 -0.041 30 10 IBEE CCCN1CCN(c2ccccc2C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1 771889640 BEJJWWRVALLMLW-UHFFFAOYSA-N 448.549 -0.072 30 10 IBEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@@H]1CCO[C@@]2(CCS(=O)(=O)C2)C1 1127448365 HQHIISVJYQQDRZ-PXAZEXFGSA-N 427.504 -0.422 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)N(C)C)c(C)c2)CC1 1467445495 MRNNPGRLQIPENG-UHFFFAOYSA-N 443.551 -0.138 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOCC)[C@@H]1CCS(=O)(=O)C1 1748817025 CLNRAYDJAYCWGM-LSDHHAIUSA-N 430.552 -0.157 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCOC1)[C@@H]1CCS(=O)(=O)C1 1748818440 ZSCBPEWGTITXPE-BZUAXINKSA-N 442.563 -0.157 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCn1ccnn1 1748858092 MCLMDICRMSFIJE-MRXNPFEDSA-N 432.510 -0.634 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)Nc2cnn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)CC1 476071662 KZIVZVRRFXHQNM-IAGOWNOFSA-N 447.540 -0.029 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2CCOC[C@H]2C1 549275183 XQRSISYVYWRHRG-HZPDHXFCSA-N 426.543 -0.292 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cccc(COC)c2)c(=O)n1CCN1CCOCC1 610358116 DMVLCUNBVJXLFC-UHFFFAOYSA-N 442.541 -0.363 30 10 IBEE C=CCNC(=O)Cn1c(C(C)C)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1301477770 FDZIQXVOGFFMFL-UHFFFAOYSA-N 433.513 -0.789 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1conc1COC 1507652183 DZPOUETUCMXUJR-KRWDZBQOSA-N 448.505 -0.134 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1540871406 LCUUEIYLRRLQFT-QGZVFWFLSA-N 431.541 -0.171 30 10 IBEE CN1CCN(c2nnc(COc3ccc(C#N)cc3)n2CCCNS(C)(=O)=O)CC1=O 1554363953 SWIGTLNUZMUZLX-UHFFFAOYSA-N 447.521 -0.054 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C#N)CC1 1686054771 CZHCCTMQMXWRBF-CABCVRRESA-N 440.526 -0.460 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(N2CCOCC2)CC1 1689965802 DDGXPUBYWOIBNU-MRXNPFEDSA-N 438.554 -0.455 30 10 IBEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCCN1CCC[C@@H]1C(=O)N(C)C 1705541844 SSIWQLPINGPUGV-JKSUJKDBSA-N 439.586 -0.100 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C2CC2)C1=O 1705551106 GPUCXXGOTMDNRO-HNAYVOBHSA-N 436.538 -0.309 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1705612578 JUZQHRMLBDMTJP-KRWDZBQOSA-N 440.570 -0.207 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1740554119 WOPZLBMHQHCOMM-GJZGRUSLSA-N 426.543 -0.159 30 10 IBEE COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2CC[C@H]1N2CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 441221511 AJGOXFYWOBCYGD-JOCBIADPSA-N 445.476 -0.072 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 479923935 ADHQZVXYPVBIPG-INIZCTEOSA-N 449.533 -0.772 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1300479435 OPRSGIRZSJYKRR-AWEZNQCLSA-N 445.567 -0.522 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N(C)C 1300671668 MBYSTCWLCPHIHW-HZPDHXFCSA-N 428.559 -0.353 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCN(CC(F)(F)F)C2=O)CC1 1564393209 UHXKIRWSCIIPMW-LBPRGKRZSA-N 425.433 -0.666 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1705884587 SNZYRPUIRUDLBL-RHSMWYFYSA-N 448.567 -0.631 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCC(NS(=O)(=O)CC)CC1 1722692877 ZMTNZBWENDCFDC-UHFFFAOYSA-N 441.558 -0.373 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCOC)[C@@H]1CCS(=O)(=O)C1 1740626611 MIGDIMDRIJWKHS-HUUCEWRRSA-N 430.552 -0.157 30 10 IBEE N#CCCN1CC[C@H](N2CCN(C(=O)C3CCN(S(=O)(=O)C4CC4)CC3)C(=O)C2)C1 1855097499 GQWOWOPVXAIVBS-KRWDZBQOSA-N 437.566 -0.151 30 10 IBEE CCN1CCN(CC#CCOC2CCN(C(=O)N3CCN(CC)C(=O)C3=O)CC2)CC1 1890331289 IFKCTQQDDVSZMM-UHFFFAOYSA-N 433.553 -0.081 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@]2(CNC(=O)C2)C1 1300734492 VPNXJVZEIAFEPB-GUYCJALGSA-N 426.568 -0.029 30 10 IBEE C=C(Cl)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@H]2C1 1301043789 DLDGGMVIXZEYFE-QWHCGFSZSA-N 445.933 -0.423 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1301497112 OQRYMSQKBYXOOQ-MRXNPFEDSA-N 439.480 -0.196 30 10 IBEE COCCCN(C)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 1316031559 QWOZEYGSGOWLJK-HZPDHXFCSA-N 426.543 -0.123 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC1(O)CCOCC1)[C@@H]1CCS(=O)(=O)C1 1358955825 URNQIIAYJACFOJ-OAHLLOKOSA-N 439.538 -0.416 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1C[C@H](C)[C@@H](N2CCOCC2)C1 1359303172 GKQKEDVXKTVTQP-IRXDYDNUSA-N 431.541 -0.140 30 10 IBEE N#C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)NCc3ccccc3)CC2)CCO1 1475466440 FIMVKPIZFSTMFI-INIZCTEOSA-N 429.524 -0.892 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCO[C@@H](CNC(C)=O)C1 1540877285 PMXIUDYEURIFQL-BQFCYCMXSA-N 436.513 -0.354 30 10 IBEE O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCN(O)C1=O 1641379407 XNAPOQVZZHLNIB-OAHLLOKOSA-N 442.469 -0.455 30 10 IBEE CO[C@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1729842523 MTAQVEMFWIHUIK-ZBFHGGJFSA-N 439.476 -0.089 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](Cn2cccn2)C1 1749630623 UBQHYANPDHTZGW-JKSUJKDBSA-N 437.526 -0.101 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN([C@]3(C(=O)OC)CCOC3)CC2)cc1 1167317577 DQDVQZHAUWGVTK-HXUWFJFHSA-N 435.502 -0.312 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1540877464 WHAVEUDKHONHNX-LZWOXQAQSA-N 427.527 -0.072 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)CC1 1562182018 LYZPNEPSOCYFPG-UHFFFAOYSA-N 441.535 -0.156 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)CS(=O)(=O)CC 1595551831 WFQOFEBUFMLIGW-UONOGXRCSA-N 447.583 -0.258 30 10 IBEE Cc1ccc(C(=O)N2CCO[C@]3(CCS(=O)(=O)C3)C2)cc1S(=O)(=O)NCC#N 1627469598 NADDYOHGBWNJPL-QGZVFWFLSA-N 427.504 -0.173 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1690669648 LFIWBNLDBORUMQ-CHWSQXEVSA-N 425.515 -0.951 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2CCCCS2(=O)=O)CCO1 1698492507 CUGDOJFIUITLQM-RRFJBIMHSA-N 443.551 -0.124 30 10 IBEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1740615434 DQPWTTUYUVEUMZ-AWEZNQCLSA-N 445.505 -0.360 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC 1740672188 YRCZLQUZWUFDTR-AWEZNQCLSA-N 433.556 -0.495 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(c2cnn(C)c2)CC1 1740951387 XGQSKHJHEGSTOI-UHFFFAOYSA-N 427.513 -0.124 30 10 IBEE C=CCSCCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760569314 KSGFUFSJJBIDDX-AWEZNQCLSA-N 433.538 -0.533 30 10 IBEE CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCN([C@H]2CCN(CCCC#N)C2)CC1=O 1857143351 BEGYUKPPYRKBQH-IRXDYDNUSA-N 425.555 -0.151 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@H](O)[C@@H]3C[C@H]12 257452135 JCSGAUKCDAVARS-DWXZJTFNSA-N 430.413 -0.389 30 10 IBEE C#CCn1ccc(CN(CCOC)S(=O)(=O)CC2CCN(S(C)(=O)=O)CC2)n1 795190233 WLRVSDBFQUVQOV-UHFFFAOYSA-N 432.568 -0.034 30 10 IBEE CC(=O)NCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1508393017 BNJXSASTAJSBRS-PBHICJAKSA-N 443.505 -0.421 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(C)COCCO2)CC1 1588742468 RQXRTNJVBZDNIF-MAUKXSAKSA-N 426.543 -0.551 30 10 IBEE N#Cc1cn(CCO)c(=O)n(CC(=O)NCc2ccccc2CN2CCCC2=O)c1=O 1652100195 UYGUHSQVIJIFOM-UHFFFAOYSA-N 425.445 -0.687 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@](C)(O)CC)CC1 1690124154 GLXZITDEVJILJL-QFBILLFUSA-N 440.570 -0.473 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1740551524 LDYLPELSDPGYNB-KGLIPLIRSA-N 430.552 -0.422 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)N(C)C)CC1 1740696392 SWSAGTLWZAYIHJ-DLBZAZTESA-N 439.586 -0.684 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC=C)CC1 1740705173 CFKAYPCQKVMGAT-MRXNPFEDSA-N 436.538 -0.237 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCOC1 1749669447 KXBGROBLEBAVBQ-KGLIPLIRSA-N 428.515 -0.862 30 10 IBEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@H]12)c1csc(N)n1 306146796 OITCOWCNESRWSM-QPUJVOFHSA-N 429.505 -0.256 30 10 IBEE CN1CCC/C1=N/S(=O)(=O)c1cccc(NC(=O)C(=O)N2CCN3CCOC[C@@H]3C2)c1 755424216 HLCYODBMWWWKFC-NLFAIWHDSA-N 449.533 -0.019 30 10 IBEE CCOCc1nnc(N2CCN3C(=O)N(C)C[C@@H]3C2)n1CCN/C(O)=C1\N=CC=CC1=O 1314396521 SCSMYWCMDJLEAV-IAFNSTAXSA-N 444.496 -0.103 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN(S(C)(=O)=O)CC2)nnc1[C@]1(OCC)CCOC1 1359305502 FFYQFWGWHVDAAF-SFHVURJKSA-N 442.542 -0.686 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@H](COC)OC)[C@@H]1CCS(=O)(=O)C1 1507639815 MGQKVTAVPWOZNE-HZPDHXFCSA-N 439.538 -0.311 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NCCC(=O)N[C@H]2CCS(=O)(=O)C2)s1 1544036314 AHGZAIAILVPJFY-LBPRGKRZSA-N 449.576 -0.436 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1588075119 YDBZYZNJNXLNFN-HUUCEWRRSA-N 445.567 -0.304 30 10 IBEE C=CCS(=O)(=O)CCn1c(C2CC2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1595789292 QLMJRYVJOTYCGA-UHFFFAOYSA-N 438.554 -0.071 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1 1665749532 BIDLQNPALHNORT-UHFFFAOYSA-N 430.533 -0.626 30 10 IBEE C#CCN(CC#C)c1nnc([C@@]2(OC(C)C)CCOC2)n1C[C@]1(O)CCS(=O)(=O)C1 1705574948 SYFABNDGZWRQSB-WOJBJXKFSA-N 436.534 -0.059 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2C[C@@]2(O)CCO[C@H]2C)CC1 1722449893 STGFPVPJVKVFQQ-AOMKIAJQSA-N 444.536 -0.094 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN3C(=O)N(C)C[C@@H]3C2)nnc1[C@]1(OCC)CCOC1 1722703855 JRMLPWPLNJIYOK-QRWLVFNGSA-N 433.513 -0.212 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)CN1CCOCC1 1740608963 FRQVGUPSLZNEPU-IRXDYDNUSA-N 440.570 -0.351 30 10 IBEE C#CCN(c1nnc([C@H](C)OCCOC)n1C[C@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1748805349 QJMZTIWHDRAVHJ-FRQCXROJSA-N 442.538 -0.220 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@H]2C1 1760154806 JFJSAUBMAVWSTC-CABCVRRESA-N 438.510 -0.335 30 10 IBEE N[C@@H](CCC(=O)N[C@@H](CS/C(Cc1ccccc1)=N\O)C(=O)NCC(=O)O)C(=O)O 59211766 DMZSTCRTOPLDAY-XUJJJAFJSA-N 440.478 -0.372 30 10 IBEE in-vitro CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@](F)(C#N)C3)n2C[C@H]2CCC(=O)N2)C1 1505141833 XMIGEMNQKAYDTD-XNJGSVPQSA-N 441.489 -0.668 30 10 IBEE CN(C)C(=O)[C@@H]1CCCN1CCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@H](C#N)C1 1729297759 CEBCEQFJZFRWIX-ULQDDVLXSA-N 444.540 -0.099 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(OC)CCOC1)[C@@H]1CCS(=O)(=O)C1 1740615427 DNRIUJXKJNYZLE-DNVCBOLYSA-N 439.538 -0.152 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cccnn2)CC1 1749629789 FFFOKFUBZAHCRN-HNNXBMFYSA-N 434.526 -0.086 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@](C)(O)CCOC)CC1 1760254209 RFEAEWOAGJNYET-MAUKXSAKSA-N 428.559 -0.569 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(c2ncccc2C(N)=O)CC1 1760521986 JORXZKMLTJKQHN-HNNXBMFYSA-N 440.508 -0.095 30 10 IBEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CC(NC(=O)OC(C)(C)C)(C(N)=O)C1 2337292337 PMNHPTDQIPXUBY-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(CC(=O)N(C)C)CC3)cc2C1=O 917229761 NNWBCJUWLJBAHA-UHFFFAOYSA-N 442.472 -0.142 30 10 IBEE O=C(CCCCC/N=C1/NS(=O)(=O)c2ccccc21)N1CC2(C[C@@H](O)CNC2=O)C1 1177693742 XLDAJPSKSJONKM-CQSZACIVSA-N 434.518 -0.005 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)CC 1300579614 XRZQABMMKQQONN-MRXNPFEDSA-N 436.538 -0.448 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1358960318 BONLLZXVZSLJDJ-HNNXBMFYSA-N 440.551 -0.260 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(COC)cc(C(=O)OC)c2)CC1 1671159070 LNMFHIAVYDDARK-UHFFFAOYSA-N 445.519 -0.607 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CC(c3ccc4c(c3)CCO4)=NO2)CC1 1681941040 QKZDAJAVDGSXPU-QGZVFWFLSA-N 447.517 -0.091 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1705495714 ULMJBGAWWSNJCU-GDBMZVCRSA-N 436.542 -0.170 30 10 IBEE Cc1nnc(N2CCN(CC(=O)N3CCCC3)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1707911395 HGVYFFHTKHXWHV-FMQUCBEESA-N 442.524 -0.143 30 10 IBEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865725565 FLLOFZXGXGZONR-WFASDCNBSA-N 442.472 -0.160 30 10 IBEE NN=C1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12 256412828 DXWDOUNTOWSVNE-LRZZUJLGSA-N 449.803 -0.507 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1300411318 RZKVTZPQACFBNP-HUUCEWRRSA-N 437.526 -0.762 30 10 IBEE CN1CCN(c2nnc([C@H]3CCCOC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1=O 1554362749 QOVNOCLJGXRIMT-HMWBCQRISA-N 429.481 -0.023 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2=O)CC1 1564393208 UHXKIRWSCIIPMW-GFCCVEGCSA-N 425.433 -0.666 30 10 IBEE CC1=C2C(=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H]2O)C(=O)c2c(O)cccc21 1616048294 RERWXFYXXMUCKE-WQLIQUDQSA-N 442.424 -0.294 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2CCNS(C)(=O)=O)CC1 1705648430 WIZVECJCBHKPBL-UHFFFAOYSA-N 434.526 -0.806 30 10 IBEE C#CCN(c1nnc(Cc2ccncc2)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1760188907 DPGQJCRHYYXYCI-RXVVDRJESA-N 444.561 -0.043 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CC(c3ccc(OC)cc3)=NO2)CC1 1235520064 OMYYFOFORNQOHG-KRWDZBQOSA-N 435.506 -0.017 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1301588233 DMHYXJIUDRMPLO-OAHLLOKOSA-N 449.537 -0.031 30 10 IBEE CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1315066544 AWMPYCGJFROXPE-OAHLLOKOSA-N 438.535 -0.011 30 10 IBEE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)N[C@H]3CCCN(O)C3=O)ccc2F)CC1 1468452949 LNRHHHFLGMDWEX-HNNXBMFYSA-N 442.469 -0.212 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1Cc1ccc(C(N)=O)nc1)[C@H]1CCS(=O)(=O)C1 1588054019 JYLNAWMTMMFDKV-CVEARBPZSA-N 444.517 -0.049 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1689977802 DBFPVLJEZOKSIS-KSSFIOAISA-N 425.511 -0.806 30 10 IBEE N#Cc1ccc([C@H](O)C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)cc1 780893682 CIZQLVIJHJZQFA-CVEARBPZSA-N 427.504 -0.747 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1300411306 RZKVTZPQACFBNP-CABCVRRESA-N 437.526 -0.762 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(S(C)(=O)=O)CC2)CC1 1300721853 BCRLHUHAPJSRCQ-OAHLLOKOSA-N 448.549 -0.228 30 10 IBEE C#CCN(c1nnc(COCC)n1CCC[C@@H]1NC(=O)NC1=O)[C@H]1CCS(=O)(=O)C1 1358967286 HKAUUSLUPLLECN-KBPBESRZSA-N 438.510 -0.571 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1359291552 VGENQRWVOHKSHK-CYBMUJFWSA-N 433.494 -0.149 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N[C@H](C)C(=O)N2CCS(=O)(=O)CC2)s1 1632490855 MXXJAKIPUVSFNW-GFCCVEGCSA-N 449.576 -0.483 30 10 IBEE CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)NC[C@H]2CCCN(CC#N)C2)c1 1638390201 RMWCUNIAUABFBA-CQSZACIVSA-N 428.536 -0.280 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)CS(=O)(=O)C3)CC1 1667521243 LLOFEVXPUNEXCL-UHFFFAOYSA-N 425.532 -0.439 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(n3cc(Br)cn3)CC2)CC1 1687530573 ZBAFJFCERGGUOD-UHFFFAOYSA-N 445.343 -0.071 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)CC(=O)N1CCOCC1 1690723727 ZMWIUKCTHQBCTI-AWEZNQCLSA-N 440.526 -0.875 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1705566023 LKHDRGLFWBTTJE-MBOZVWFJSA-N 437.566 -0.135 30 10 IBEE C#CCN(c1nnc(C(C)C)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1722359205 QYWJTXWOGWFCHX-YOEHRIQHSA-N 430.552 -0.422 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)CC1 1740589742 AZTGOGFBWHQHLP-QGZVFWFLSA-N 440.570 -0.207 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCc2cnn(C)n2)CC1 1740705626 JUBYTFUKUHTIFA-KRWDZBQOSA-N 439.524 -0.044 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H]2NC(=O)CC2(C)C)CC1 1760260752 ASTDJDNMRRAXEH-HOTGVXAUSA-N 434.566 -0.150 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@@H]1CCCO1 505700224 NVSBENSUEWPBLO-AWEZNQCLSA-N 431.518 -0.604 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CC2(CC(=O)N3CCOCC3)CCCC2)CC1 1175514757 HQSXUQFRDGGGAX-UHFFFAOYSA-N 440.566 -0.202 30 10 IBEE C=CCN(CC=C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1508018344 CMISONSFUWPZMA-CQSZACIVSA-N 433.556 -0.166 30 10 IBEE CN1CCN(c2nnc([C@@H]3CCCOC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1=O 1554362750 QOVNOCLJGXRIMT-RMYFCYLKSA-N 429.481 -0.023 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H]1COCCO1 1588385827 KPPRUWVYPKBJCZ-HOTGVXAUSA-N 427.527 -0.124 30 10 IBEE C=CCNC(=O)Cn1c(CC)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 1690672041 GHHDIEJYUSIQLT-HNNXBMFYSA-N 426.543 -0.227 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@](C)(O)CCOC)CC1 1705648012 OZKYZPQXDHXPJT-HRAATJIYSA-N 432.525 -0.018 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CC1(S(C)(=O)=O)CC1)[C@H]1CCS(=O)(=O)C1 1748818218 XQGKPUMORABFAH-CABCVRRESA-N 442.563 -0.014 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1750077575 WPBLHABEBDJDOH-KGLIPLIRSA-N 433.556 -0.163 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CC2(C(N)=O)CCOCC2)CC1 1359028052 FSNHVDNJVAHAPW-UHFFFAOYSA-N 429.525 -0.449 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCOCCS(C)(=O)=O)CC1 1359028493 UUCNQQBBHORSSL-UHFFFAOYSA-N 438.554 -0.670 30 10 IBEE O=C1COc2cc(S(=O)(=O)N3CCN(C(=O)NCC#CCO)CC3)c(Cl)cc2N1 1565249904 PQITVVGZOCOVGS-UHFFFAOYSA-N 442.881 -0.318 30 10 IBEE C=CCn1cc(CNC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)nn1 1636330909 NWMFERYMUWOBTN-GJZGRUSLSA-N 427.531 -0.355 30 10 IBEE N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCC(NS(N)(=O)=O)CC2)CC1 1647983692 PMUWVEBJFPLMLP-HNNXBMFYSA-N 426.568 -0.286 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](C)CN2CCN(c3ccccc3)CC2)CC1 1684838918 ZVBFAORYGAVRSJ-LJQANCHMSA-N 448.593 -0.008 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCN(C)CCOC)[C@@H]1CCS(=O)(=O)C1 1705565615 IHQDPXSTRXZNCP-QGZVFWFLSA-N 435.554 -0.117 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(C)(=O)=O)C1 1749022123 FNBNXWHWKZCCPM-OLZOCXBDSA-N 435.597 -0.122 30 10 IBEE Cc1nn(C)c(N2CCN(S(=O)(=O)CC3CCN(S(C)(=O)=O)CC3)CC2)c1C#N 480341997 KTTBNPUCLPSDJH-UHFFFAOYSA-N 444.583 -0.276 30 10 IBEE COc1ccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc1S(=O)(=O)N(C)C 1134645433 KYYKCIAFXCENAQ-SUMWQHHRSA-N 427.504 -0.044 30 10 IBEE C=CCNC(=O)c1cccc(S(=O)(=O)NC[C@]2(C(=O)OC)C[C@@H]2S(C)(=O)=O)c1 1194302458 JNQIXWDNDXTDPA-WMLDXEAASA-N 430.504 -0.143 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1300509952 ZWFGNXOCHLDLKM-HUUCEWRRSA-N 442.567 -0.757 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCN(C)S(=O)(=O)CC 1300537718 JIVCIJIOCAUCBW-INIZCTEOSA-N 441.579 -0.075 30 10 IBEE C=CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCS(=O)(=O)CC1 1540907360 UGJSEACPPZSETD-UHFFFAOYSA-N 442.567 -0.025 30 10 IBEE C#CCN(c1nnc(COCC)n1C[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1722371303 VFJTUPVWYKEKJL-CABCVRRESA-N 430.552 -0.124 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)CC1 1722698901 OSODOLMWVALGNF-OAHLLOKOSA-N 426.543 -0.749 30 10 IBEE N#CCS(=O)(=O)N1CC[C@H](N2CCN(C(=O)[C@@H]3OCCc4ccccc43)C(=O)C2)C1 1856857829 MGTYBEJRLKRXLI-QFBILLFUSA-N 432.502 -0.101 30 10 IBEE C#CCN(c1nnc(-c2cccnc2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1286386975 LIWDAVWSUBJKIQ-OAHLLOKOSA-N 438.535 -0.484 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)COCCO1 1300310658 YIDRDOZOPVTHBK-RLFYNMQTSA-N 427.527 -0.126 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCCOC2)nnc1N1CCN(S(C)(=O)=O)CC1 1359331476 AJWJOGDIJQHIKX-HNNXBMFYSA-N 447.583 -0.146 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(C)CN(C3CC3)C2=O)CC1 1539432142 XZZDNCQCARHCES-QRWLVFNGSA-N 449.581 -0.346 30 10 IBEE CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)NC[C@@H]2CCCN(CC#N)C2)c1 1638390200 RMWCUNIAUABFBA-AWEZNQCLSA-N 428.536 -0.280 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCO[C@@H]1C 1705583445 YJMCHGYKDJFXIZ-JTDSTZFVSA-N 437.522 -0.776 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(=O)C1CCC1 1722351999 MWDZYTRIIGVILF-MRXNPFEDSA-N 438.554 -0.013 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CC[C@]2(CNC(=O)C2)C1 1749721765 SWGVBZUPTLFFQA-IBGZPJMESA-N 436.538 -0.169 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@H]1CCC(=O)N1 1761497948 ANNIMNYNTVUMNC-GUTXKFCHSA-N 436.542 -0.657 30 10 IBEE CNC(=O)[C@@H](C)N1C(=O)[C@@H](CC(=O)NCCN(C)C)SC1=Nc1ccc(C(N)=O)cc1 751927192 XNSLGLDCNIINDI-IUODEOHRSA-N 448.549 -0.081 30 10 IBEE C#CCn1c(=C(C#N)C(=O)N2CCN(CC)CC2)sc(=Cc2cnn3ccccc23)c1=O 758085472 XTFOYGHQIGHVOQ-UHFFFAOYSA-N 446.536 -0.142 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCNC(=O)c2ccccc2F)CC1 1312147472 BRYXTGPOSUHNJG-UHFFFAOYSA-N 425.486 -0.260 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1ccn(C)n1)[C@@H]1CCS(=O)(=O)C1 1358966447 PFLDMUQTSXQYBT-MRXNPFEDSA-N 431.522 -0.191 30 10 IBEE C=CCNC(=O)Cn1c(N(C)[C@@H]2CCS(=O)(=O)C2)nnc1[C@]1(OCC)CCOC1 1540875736 WPQKDNDFNVORAH-KDOFPFPSSA-N 427.527 -0.144 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(CCOC)C(=O)C1 1595798425 PFCATUKAGIEHBG-OAHLLOKOSA-N 427.527 -0.322 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCS(=O)(=O)C2)CCO1 1698492410 CHOZCEQCJLXJFL-MGPQQGTHSA-N 429.524 -0.656 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCCS1(=O)=O 1740679840 KZIWPBZFQNVMSI-HUUCEWRRSA-N 447.583 -0.058 30 10 IBEE Cc1c(S(=O)(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)c(=O)n(C)c(=O)n1C 1892082842 WLQSDMPXKOZTTP-UHFFFAOYSA-N 432.506 -0.051 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)Cc2csc([C@H]3CCS(=O)(=O)C3)n2)CC1 1584999846 BCHZCRJSSKEPHA-HNNXBMFYSA-N 438.575 -0.129 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)OC)CC1 1595550321 CMFAXJBUXCZUNF-ZDUSSCGKSA-N 426.499 -0.629 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2(CNC(=O)OC(C)(C)C)CC(O)C2)CC1 1632966666 UPIZZTJDHUXAIN-UHFFFAOYSA-N 430.527 -0.736 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1 1636475254 AFJNQHFXRQODOU-QGZVFWFLSA-N 434.518 -0.345 30 10 IBEE C=CCN1CC[C@H](N2CCN(C(=O)CN3C(=O)c4ccccc4S3(=O)=O)C(=O)C2)C1 1853716293 QGFZDCCNCGRQOJ-HNNXBMFYSA-N 432.502 -0.238 30 10 IBEE CC1(C)OB(c2scnc2CS(=O)(=O)NCCNS(C)(=O)=O)OC1(C)C 2282503937 HTFAGPKWRHKKIL-UHFFFAOYSA-N 425.363 -0.589 30 10 IBEE C#CCN(c1nnc(Cc2cccnc2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1300498624 MDMNIBOYVJQQMH-NQIIRXRSSA-N 444.561 -0.043 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc2n1CCC2 1358890132 LOJQCEFPCVNMDL-KBPBESRZSA-N 434.526 -0.345 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)OCCOC)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1539430596 LRZKBWQXCHTQQD-VQIMIIECSA-N 441.554 -0.693 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2([S@@](C)=O)CCC2)CC1 1588741906 KJFUDXSMSSSQDP-OHZJNBGDSA-N 442.611 -0.055 30 10 IBEE C=CCNC(=O)Cn1c(CC2CC2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1595561976 JSJPLPYXUHJIRD-UHFFFAOYSA-N 445.524 -0.960 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C)C1=O 1690019868 SXPWGXBNNDVDDM-BEFAXECRSA-N 434.522 -0.838 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2CCOC[C@H]2C1 1690659360 QKHDOCLRXCEGLH-OAHLLOKOSA-N 426.481 -0.252 30 10 IBEE CS(=O)(=O)NCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1771366387 OEQYQXUCISMINQ-HUUCEWRRSA-N 436.542 -0.655 30 10 IBEE N#CCS(=O)(=O)N1CC[C@@H](N2CCN(C(=O)[C@@H]3COc4ccccc4C3)C(=O)C2)C1 1856873877 QVRVRGMMIXGIOJ-DLBZAZTESA-N 432.502 -0.164 30 10 IBEE COc1cccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1O 2297638617 BCAZVYQDWDEVQV-KEAXFYSCSA-N 431.409 -0.820 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2c(Br)cnn2C)c(=O)n1C 447268326 UVABSGBJRDUVPP-UHFFFAOYSA-N 426.296 -0.792 30 10 IBEE CC(=O)N1CCC(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 514306939 KNZKRBXQZMAKBX-UHFFFAOYSA-N 433.534 -0.008 30 10 IBEE Cc1cc(NC(=O)CN2CCN(C(=O)C(=O)NCc3ccc(C#N)cc3F)CC2)no1 586858877 JZCHRWVASMTGRX-UHFFFAOYSA-N 428.424 0.393 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2ccn(C)c2)c(=O)n1CCN1CCOCC1 763435635 CHXXKQYUODQRLW-UHFFFAOYSA-N 429.546 -0.392 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1540861687 BWYRRMDSJKWFRO-UHFFFAOYSA-N 444.496 -0.663 30 10 IBEE CC[S@@](=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1552414786 DEKDFWYKCOKLJQ-AZYRPFHASA-N 441.517 -0.268 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1595477774 ZMUPXKPQFNMIQH-ZFWWWQNUSA-N 436.542 -0.633 30 10 IBEE N#C[C@]12CN(C(=O)NCCNS(=O)(=O)c3ccc(F)cc3F)C[C@H]1CS(=O)(=O)C2 1681815700 STSWOAXIUHCYKV-MEDUHNTESA-N 448.473 -0.177 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1690146211 IHQSKTQKAOCWLB-CVEARBPZSA-N 443.508 -0.264 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@]2(CCO[C@@H]2C)C1 1740952061 TVSXRCQJYSANLL-PMUMKWKESA-N 442.542 -0.425 30 10 IBEE COC[C@@H](C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@@H]1CCCO1 501992369 CCRXIEPKNPYPIS-HIFRSBDPSA-N 431.518 -0.524 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCO[C@H]1CCOC1 1286377481 XVRLSYWAQWMLRP-JKSUJKDBSA-N 427.527 -0.124 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCS(=O)(=O)C1 1722353757 ZNPSONGCHCSDLD-LSDHHAIUSA-N 445.567 -0.495 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CCNC(=O)C1 1749669369 KARRQEVSBDAWAX-CQSZACIVSA-N 449.512 -0.175 30 10 IBEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 1760163163 NQDPDQZFLTZAHU-QXKUPLGCSA-N 446.533 -0.235 30 10 IBEE N#Cc1cccc(-c2nnc(N3CCN4C(=O)C(=O)NC[C@@H]4C3)n2CCOCCCO)c1 1771531164 DODFKGVKXPKAOG-QGZVFWFLSA-N 439.476 -0.637 30 10 IBEE CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O 199029277 NFQUDBKTIUTPKR-ILGMQVKHSA-N 442.424 -0.777 30 10 IBEE C=C(C)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1300950674 LYJGTRNVOXVHLD-AWEZNQCLSA-N 436.538 -0.317 30 10 IBEE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@H]2CCOC2)n1CCN/C(O)=C1\N=CC=CC1=O 1511975388 XFDLPWFZHZLHHO-KRGDBVFUSA-N 429.481 -0.025 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)N(C)CC)[C@@H]1CCS(=O)(=O)C1 1539231920 ZDBNAEKFWITLBD-OAHLLOKOSA-N 436.538 -0.495 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(NC(=O)OC(C)(C)C)nn2C)CC1 1588199428 OKHYXZBEYWVLAV-UHFFFAOYSA-N 426.499 -0.008 30 10 IBEE C#CCN(CC#C)c1nnc([C@]2(OC(C)C)CCOC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1705574945 SYFABNDGZWRQSB-PMACEKPBSA-N 436.534 -0.059 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(CNC(C)=O)CC1 1705902623 IMWLTEIGRLEJMB-MRXNPFEDSA-N 438.554 -0.165 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)[C@H](C)S(C)(=O)=O 1749669636 MGLVXFDCPQOVIP-MELADBBJSA-N 447.583 -0.260 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN3C(=O)NC[C@@H]3C2)nnc1[C@]1(OC(C)C)CCOC1 1749682028 NFIXXDNVDJPQFW-QRWLVFNGSA-N 433.513 -0.165 30 10 IBEE C[C@H](CC(=O)N(C)CCN1CCCS1(=O)=O)/N=C1/NS(=O)(=O)c2ccccc21 752669517 LFMHDTKAABBPKQ-CYBMUJFWSA-N 428.536 -0.002 30 10 IBEE C=CCNC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N1CCNC(=O)CC1 1286787342 SETRKOHARHRURD-UHFFFAOYSA-N 446.537 -0.133 30 10 IBEE CC(C)O[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CC(=O)N2CCOCC2)CCOC1 1288321057 GEBKEFKQSCLKMR-OXQOHEQNSA-N 434.497 -0.094 30 10 IBEE C=C(C)COCCn1c(C(=O)NC(CC)CC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1300972807 QEDPWQAZMLBYNX-MRXNPFEDSA-N 447.540 -0.064 30 10 IBEE C#CCN(c1nnc(COCC)n1Cc1ccc(C(N)=O)nc1)[C@H]1CCS(=O)(=O)C1 1358966988 AZRJXQLSFTVYMK-HNNXBMFYSA-N 432.506 -0.017 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCCN(CCC)C(=O)C1 1595550713 ICZGSBWXIYLMOC-OAHLLOKOSA-N 438.554 -0.069 30 10 IBEE C=CCS(=O)(=O)CCn1c(C)nnc1N1CCN(S(=O)(=O)Cc2ccon2)CC1 1595766100 MFBHOJTVLPDPBE-UHFFFAOYSA-N 444.539 -0.173 30 10 IBEE C#CCN(CC#C)c1nnc([C@@]2(OC(C)C)CCOC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1705574947 SYFABNDGZWRQSB-VQTJNVASSA-N 436.534 -0.059 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN(CC)CC)CC1 1740957910 DECZSOCWHJPACV-MRXNPFEDSA-N 446.556 -0.478 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 477174556 IFHHVBJMADKCEV-UHFFFAOYSA-N 426.451 -0.026 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)NCC)CC1 508938539 KOJWJWPQXKRYJY-HNNXBMFYSA-N 441.558 -0.945 30 10 IBEE COC(=O)CNC(=O)Cc1ccc(NC(=O)C(=O)N2CCN(C3CC3)[C@H](C#N)C2)cc1 732706892 RGICHRPAHRQQPZ-QGZVFWFLSA-N 427.461 -0.344 30 10 IBEE O=C(C/N=C1/NS(=O)(=O)c2ccccc21)N[C@H]1CCCN(CCN2CCOCC2)C1 1175930543 BBVWXIYXKAOLIF-INIZCTEOSA-N 435.550 -0.362 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(Cc3ccccn3)n2CCNS(C)(=O)=O)CC1 1300727341 XNAJFSWXNITWCQ-UHFFFAOYSA-N 445.549 -0.221 30 10 IBEE CS(=O)(=O)NC[C@@H]1COCCN1C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 1301986595 NWBWUHRJSIWSBK-CYBMUJFWSA-N 444.535 -0.718 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1540868690 NTXULMHERATPKE-UHFFFAOYSA-N 439.524 -0.218 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)NC(C)C)CC1 1588741432 CDYNKKDVAQBYEL-OAHLLOKOSA-N 425.559 -0.442 30 10 IBEE C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@]2(C(=O)OC)C[C@@H]2S(C)(=O)=O)c1 1643933698 HGUPNHWTEXWAQJ-WMLDXEAASA-N 430.504 -0.143 30 10 IBEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1cccc(S(=O)(=O)NC)c1 1705541538 MFANUSZMHFFLAS-ZDUSSCGKSA-N 440.551 -0.086 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCS(=O)(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1748812181 RMUWMXDKIUEZCQ-CQSZACIVSA-N 440.551 -0.209 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 27165480 WEUVJQFPOQQPMT-UHFFFAOYSA-N 436.534 -0.233 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@H](CCC(N)=O)N2C(=O)c3ccccc3C2=O)CC1 468268395 AJJIVJYMHVHTBK-KRWDZBQOSA-N 441.488 -0.637 30 10 IBEE Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 508093275 CQBDZOMVTVXOKO-UHFFFAOYSA-N 447.521 -0.035 30 10 IBEE C#CCN(C(=O)[C@@H]1CC(=O)N(c2cccc(S(N)(=O)=O)c2)C1)[C@@H]1CCS(=O)(=O)C1 746151979 NTQIQKXJFRYTHM-UKRRQHHQSA-N 439.515 -0.664 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCS(=O)(=O)C1 1539239964 UILCEZYZRXWVFP-LSDHHAIUSA-N 427.552 -0.214 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCc2cnn(C)n2)CC1 1690111600 FZCSWEBNYFNUKO-OAHLLOKOSA-N 435.558 -0.595 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@H]2CCCOC2)C1 1712706147 GOEITXUCTNWUDF-PMPSAXMXSA-N 440.526 -0.234 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCCOC2)nnc1N1CCO[C@@H](C(=O)NC)C1 1722726694 AOUMKLGQEXFCNX-LSDHHAIUSA-N 427.527 -0.276 30 10 IBEE CCOCc1nnc(N2CCN(c3ccc(C#N)cn3)CC2)n1CCS(=O)(=O)NC 1767934652 HZTLLRMYAZILMP-UHFFFAOYSA-N 434.526 -0.043 30 10 IBEE CN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C)[C@H]3[C@H](O)[C@@H]12 199338730 RNNLTLVVHHDBRY-BTGWETQASA-N 430.413 -0.846 30 10 IBEE CNS(=O)(=O)c1ccc(CCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc1 1471091990 UFDGSKZFBFEYBW-WMLDXEAASA-N 426.520 -0.283 30 10 IBEE COCCO[C@@H](C)c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCCS1(=O)=O 1504998370 IUMJSUUHSNISEW-GJZGRUSLSA-N 428.515 -0.234 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(S(C)(=O)=O)CC2)CC1 1705633821 ZEFNTQFHSMRDRO-CQSZACIVSA-N 444.583 -0.779 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](c2cnn(C)c2)C1 1722698688 KMLYODLYSNGJSB-GDBMZVCRSA-N 449.537 -0.206 30 10 IBEE CO[C@@H](C)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1729842522 MTAQVEMFWIHUIK-HOCLYGCPSA-N 439.476 -0.089 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccnc2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1740957263 HSJVEGXGAOLHAP-UHFFFAOYSA-N 438.492 -0.431 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC(=O)NC)C1 1760542579 INOKYIXOSLJDDE-LSDHHAIUSA-N 442.542 -0.472 30 10 IBEE C#CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2ccnn2-c2ccccc2)c1=O 790360931 QRDSZMFFCJFWIP-UHFFFAOYSA-N 433.493 -0.006 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(CCNS(C)(=O)=O)s2)CC1 1152967453 HPXWPXIZICKEOC-UHFFFAOYSA-N 434.565 -0.935 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1300490715 CEJPOJFDYBZMMB-GJZGRUSLSA-N 436.538 -0.276 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCS(C)(=O)=O)CC1 1359035919 IJPBOADMTYRGHR-HNNXBMFYSA-N 429.568 -0.630 30 10 IBEE CN(CCO)S(=O)(=O)c1ccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc1 1472192273 XXBHXTSMCZUAPN-WMLDXEAASA-N 427.504 -0.690 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NCCC 1507538582 NROLOBRCAOZDFP-GJZGRUSLSA-N 426.543 -0.015 30 10 IBEE C=CCNC(=O)Cn1c(Cc2cccnc2)nnc1N1CCN(CC(=O)NCC)CC1 1508086513 ZSCDLEMKPCGQDN-UHFFFAOYSA-N 426.525 -0.176 30 10 IBEE CNS(=O)(=O)NC1CCN(C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 1680778608 HVRMIXVHTGMMJY-QGZVFWFLSA-N 434.522 -0.113 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(O)CCOCC2)CC1 1722447101 DVKJYQAMMLBKKC-INIZCTEOSA-N 430.509 -0.264 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1760521088 JGTPTNRTLWEUAD-KGLIPLIRSA-N 439.542 -0.703 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](CN2CCOCC2)C1 508823145 BUYJUBYLOLMMDZ-DLBZAZTESA-N 440.570 -0.045 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(C[C@@H]3CCCO3)c2=O)cn1 732561124 HUXIHIGLLHWPEM-HNNXBMFYSA-N 431.518 -0.429 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCC(=O)N2)n1CCN/C(O)=C1\N=CC=CC1=O 1539413525 LSJKSPIVOCNVJW-UFOSLELVSA-N 427.465 -0.158 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc(CC)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705902200 IZYDYNGHJCKVIA-KRWDZBQOSA-N 437.504 -0.043 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1705907735 VTZRYFCIYQWVPR-HZPDHXFCSA-N 431.497 -0.198 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCOC)[C@H]1CCS(=O)(=O)C1 1740626610 MIGDIMDRIJWKHS-GJZGRUSLSA-N 430.552 -0.157 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCN1S(C)(=O)=O 1740640755 VNRSBNTXRHRRIC-HZPDHXFCSA-N 439.563 -0.323 30 10 IBEE C=CCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(CCO)CC2)n1 1871507390 MSZQUNUNSPBSPD-UHFFFAOYSA-N 434.526 -0.603 30 10 IBEE COCCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 14645134 IYOMUARVKYITDE-UHFFFAOYSA-N 431.496 -0.569 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(NS(C)(=O)=O)cc2F)CC1 477172582 BITOZPAUZYGMJZ-UHFFFAOYSA-N 434.515 -0.194 30 10 IBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 479926920 GYYJWPDPJYTHML-INIZCTEOSA-N 449.533 -0.772 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1CCS(=O)(=O)CC1 1286376404 KURCSTLYICCMIZ-HNNXBMFYSA-N 445.567 -0.495 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1300487894 NCGAWAOYSJZSJL-BEFAXECRSA-N 431.522 -0.216 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CCNC(=O)C2)nnc1[C@]1(OC(C)C)CCOC1 1301596309 LALVFTMHGMWNGI-SFHVURJKSA-N 427.527 -0.144 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)Cc2csc([C@@H]3CCS(=O)(=O)C3)n2)CC1 1584999847 BCHZCRJSSKEPHA-OAHLLOKOSA-N 438.575 -0.129 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C)n(C)c1=O 1748790645 KFAIRAYDRIITTG-INIZCTEOSA-N 434.522 -0.264 30 10 IBEE C=CCNC(=O)Cn1c(N2CCO[C@@H](C(=O)NC)C2)nnc1[C@@]1(OC(C)C)CCOC1 1749681600 FECYZJLWRXKWTE-FOIQADDNSA-N 436.513 -0.428 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c1=O 57934467 HWZLVIOKDSRMMU-OAHLLOKOSA-N 440.522 -0.785 30 10 IBEE C=CCNC(=O)Cn1c(N(C)CC(=O)N2CCOCC2)nnc1[C@]1(OCC)CCOC1 1508093765 JTPXYZVRQOWBJP-FQEVSTJZSA-N 436.513 -0.473 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC(C#N)CC2)n1CC(=O)N1CCOCC1 1510173321 HGZFXTDVSCTPRN-ZDUSSCGKSA-N 425.515 -0.513 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1539017331 ZNOLBHSVSMWUDA-LSDHHAIUSA-N 426.543 -0.063 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC(CNS(C)(=O)=O)CC1 1705900907 TXPXXNPAIDAJRX-UHFFFAOYSA-N 436.542 -0.254 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N 1705904634 UCFKLZIBDDOTEN-UONOGXRCSA-N 425.515 -0.348 30 10 IBEE CN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2Cc2ccc(C#N)o2)CC1=O 1748061156 NHBSWDGSFYXGAI-OAHLLOKOSA-N 449.493 -0.598 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](CN2CCOCC2)C1 508823147 BUYJUBYLOLMMDZ-IAGOWNOFSA-N 440.570 -0.045 30 10 IBEE COCCCNC(=O)[C@H](C)N1CCN(C(=O)C(=O)NCc2ccc(C#N)cc2F)CC1 586859961 NUSRZURFINXAMZ-HNNXBMFYSA-N 433.484 -0.001 30 10 IBEE C=C(C)CN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1300901316 XMFAZQPAMCOIET-XJKSGUPXSA-N 435.572 -0.160 30 10 IBEE CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1=O 1560193931 NYUUFBKXVQEKBQ-BEVDRBHNSA-N 445.501 -0.255 30 10 IBEE Cc1ccc(S(=O)(=O)O[C@H]2[C@H]3OC[C@@H](O3)[C@H](NCCCN3CCOCC3)[C@H]2O)cc1 1565531497 KIPZUOHRYRCMSU-IVDHNXQLSA-N 442.534 -0.135 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(c3cc(CC)ncn3)CC2)CC1 1670129045 CRNBACWIJBWOSA-UHFFFAOYSA-N 435.554 -0.197 30 10 IBEE N#C[C@]12CN(C(=O)NC[C@H]3CS(=O)(=O)c4ccccc4O3)C[C@H]1CS(=O)(=O)C2 1682200855 RULFGYSPPVZCEV-GDZNZVCISA-N 425.488 -0.199 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1749732271 URDIPUIPBWIUQJ-KGLIPLIRSA-N 445.567 -0.157 30 10 IBEE N#C[C@@]1(F)CCN(c2nnc(C(=O)N3CCCC3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1750377786 IFHYFCFWZFVQLW-DLBZAZTESA-N 426.474 -0.494 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)NC)C1 1760543914 UPNXCFCWXMPWTR-ZIAGYGMSSA-N 433.556 -0.489 30 10 IBEE Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(CC(=O)NCCC#N)CC1 917140699 WIMFWFDBBFPBHT-UHFFFAOYSA-N 428.536 -0.265 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCC(=O)NC(C)C)CC1 1588741430 CDYNKKDVAQBYEL-HNNXBMFYSA-N 425.559 -0.442 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2sccc2S(=O)(=O)N2CCCC2)CC1 1644281850 NVJDXZHSEBKRNF-UHFFFAOYSA-N 446.576 -0.242 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ncn(C)n1 1722473958 JQTDBHNLPZGEKB-RDTXWAMCSA-N 434.526 -0.220 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)[C@H](C)S(C)(=O)=O 1749669633 MGLVXFDCPQOVIP-HZSPNIEDSA-N 447.583 -0.260 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CC(OCC)C1 1760175962 WDAPHGSBZNMTHS-SWKXRBFHSA-N 427.527 -0.390 30 10 IBEE CO[C@H](Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1)C1CC1 1769660860 FJWBZMHBHVZROK-ARFHVFGLSA-N 440.526 -0.235 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1(CO)CN(C(=O)OC(C)(C)C)C1 2255700138 YIRVMOLTMKMECZ-UHFFFAOYSA-N 437.306 -0.174 30 10 IBEE CC1(C)OB(c2cscc2S(=O)(=O)NCCS(=O)(=O)CCO)OC1(C)C 2361004379 HXIYZWXOVLACGF-UHFFFAOYSA-N 425.359 -0.267 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)N(C)C)CC1 444060593 RMMCDMUMFXRMHD-UHFFFAOYSA-N 430.552 -0.455 30 10 IBEE O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@]2(C(=O)NCC#CCNC(=O)[C@@]56[C@@H]7[C@H]8C(=O)[C@@H]5[C@@H]5[C@@H]8C[C@@H]7[C@@H]56)[C@@H]1[C@H]3[C@@H]42 669716669 KPRQDJDEKYCYTK-PPMBVSNNSA-N 428.488 -0.124 30 10 IBEE C=Cn1cc(C=c2sc(=C(C#N)C(=O)C3CCC3)n(CCNS(C)(=O)=O)c2=O)cn1 772318851 VLYCVQMGUKRJPV-UHFFFAOYSA-N 447.542 -0.372 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CC[C@H](C(N)=O)C2)nnc1[C@@]1(OCC)CCOC1 1359335491 MYRAAGAPDPIAGC-KBXCAEBGSA-N 427.527 -0.157 30 10 IBEE CC(=O)NCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1359454544 PWADLIJWFGDMHF-XJKSGUPXSA-N 438.558 -0.409 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1ccn(C)n1 1507654171 XDZPIFZFNGRZLU-KRWDZBQOSA-N 431.522 -0.340 30 10 IBEE C#CCCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)COC)CC1 1722308559 NTOKVRZMEOQPFL-OAHLLOKOSA-N 426.543 -0.013 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCOC1)[C@H]1CCS(=O)(=O)C1 1748818441 ZSCBPEWGTITXPE-OAGGEKHMSA-N 442.563 -0.157 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)CC1 680937952 DLVGUMKDDQKNJL-QZTJIDSGSA-N 442.582 -0.899 30 10 IBEE C=CCNC(=O)CN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCOC)CC1 802423718 BFCBVOVQKCXGPK-UHFFFAOYSA-N 428.497 -0.004 30 10 IBEE C#CCNC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1 917140208 KSRCYSPHYBRERC-OAHLLOKOSA-N 427.548 -0.157 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)[C@@H]1CC 1301588973 NAUMFZQMSSYUTC-KGLIPLIRSA-N 445.567 -0.504 30 10 IBEE C#CC1(O)CN(C(=O)[C@H](CCC(N)=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)C1 1603216524 IXRPMHSDGNPYCC-ZDUSSCGKSA-N 433.408 -0.176 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1722698943 PQFASQOYQFRCDO-HNNXBMFYSA-N 445.524 -0.599 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@H]1COCCO1 1723953821 WLHKFMGNVFDFIK-KBMXLJTQSA-N 439.542 -0.520 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC([C@@H]2NC(=O)N(C)C2=O)CC1 1760521981 JEKMUSFQVPOXAW-ZBFHGGJFSA-N 431.497 -0.149 30 10 IBEE Cn1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CCN3CCOCC3)c2=O)cn1 838533550 KAAYUPJOTCPKQJ-UHFFFAOYSA-N 442.545 -0.899 30 10 IBEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3cnn(C)c3)n2)CC1 1084530460 LSGWMXXLJHBDON-UHFFFAOYSA-N 448.557 -0.255 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1 1300630776 FWZBMRRJZVJRJC-CRAIPNDOSA-N 426.543 -0.863 30 10 IBEE COC[C@H](F)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301055307 YTLZNVUNVBNNNF-HZPDHXFCSA-N 427.440 -0.052 30 10 IBEE N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@]3(CCS(=O)(=O)C3)C2)cc1 1529831946 ZAGPZXLCADBRMK-QGZVFWFLSA-N 427.504 -0.092 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(CC(=O)NC)CC1 1595550294 BZLMXWPMBCOUPG-HNNXBMFYSA-N 438.554 -0.165 30 10 IBEE CN(Cc1ccccc1)C(=O)CNC(=O)CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1685203583 UUONOLVVIXWLGE-JXFKEZNVSA-N 447.517 -0.659 30 10 IBEE C#CCN(C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1C[C@]1(O)CCS(=O)(=O)C1 1740608789 IEFTXAKDGFAOFA-HXUWFJFHSA-N 442.501 -0.189 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1749650069 INSRWYBVVNBGKQ-AWEZNQCLSA-N 439.542 -0.666 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2Cc3nnc(C)n3C[C@@H]2C(=O)N(C)C)cc1 1158978517 JRZPZPBJDOQQCX-MRXNPFEDSA-N 430.490 -0.389 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1300487895 NCGAWAOYSJZSJL-DNVCBOLYSA-N 431.522 -0.216 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)C1CC1 1300671620 LTGBTAJKWBCBFL-VQIMIIECSA-N 441.554 -0.142 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC1(O)CCOCC1)[C@@H]1CCS(=O)(=O)C1 1507634282 YICCYVKPCPJBHK-HUUCEWRRSA-N 437.522 -0.603 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(Cc3ccc(OC)cc3)C2=O)CC1 1564045730 PZKIHPZEHPMUPT-GOSISDBHSA-N 449.533 -0.409 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CN(C)CCN2Cc2ccccc2)CC1 1565143576 OISZMUXQHSQLAY-HXUWFJFHSA-N 448.593 -0.403 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1593635958 DFGYAHBRYQULLJ-UONOGXRCSA-N 433.556 -0.190 30 10 IBEE C#CCN(CC#CC)c1nnc([C@]2(OCC)CCOC2)n1C[C@]1(O)CCS(=O)(=O)C1 1690034473 JAEJGALKYKSSJD-UXHICEINSA-N 436.534 -0.057 30 10 IBEE C#CCSCCn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705664076 JRIURKCHAWYWNW-INIZCTEOSA-N 442.549 -0.347 30 10 IBEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1 1705819112 DJUNIARVNJNHHO-AWEZNQCLSA-N 433.556 -0.188 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1760523386 WTXCSVISSXJOKQ-AWEZNQCLSA-N 436.542 -0.254 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCN([C@@H]3CCN(S(=O)(=O)C(C)C)C3)CC2=O)CC1=O 1855025832 XILMDZPYCOKNEQ-JKSUJKDBSA-N 426.539 -0.496 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C[C@@H]2CCOC2)CC1 508964311 UJDCLBLLIMHYRW-IRXDYDNUSA-N 440.570 -0.045 30 10 IBEE Cc1nn(C)c(N2CCN(c3nnc([C@H]4CCC(=O)N4)n3CC(=O)N(C)C)CC2)c1C#N 1543001759 BCJCMXRYXQCWDS-OAHLLOKOSA-N 440.512 -0.442 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](C)OC)CC1 1588835533 APPHGGXVCFPTKD-HOTGVXAUSA-N 426.543 -0.599 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CC2(C(N)=O)CCOCC2)CC1 1588864599 HHZGFRSXQFHCCW-UHFFFAOYSA-N 429.525 -0.562 30 10 IBEE C#CC1(O)CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1 1659570944 BXZZKKDKNVRLOV-UHFFFAOYSA-N 449.529 -0.249 30 10 IBEE C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(C)(=O)=O 1748717918 LRIXDKGDYOCUHT-OAHLLOKOSA-N 447.583 -0.105 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H](CO)CNC(=O)OC(C)(C)C)n1 2247823892 PWGYFQVYIQCWAC-LLVKDONJSA-N 425.295 -0.270 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CCOC 729672058 VBMIAZXTQORIPV-UHFFFAOYSA-N 441.513 -0.140 30 10 IBEE C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1C[C@H]1CCCN1S(C)(=O)=O 1286468645 DNPBMTWIADFDOW-MRXNPFEDSA-N 438.554 -0.090 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CCOC 1300308275 OHPAOSPSNKVGNA-DAYGRLMNSA-N 429.543 -0.144 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCCS1(=O)=O 1300509881 YFWAULHQRYBGTE-HUUCEWRRSA-N 427.552 -0.072 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(C=O)c4C[C@@H]3C[C@H]12 1307286674 IMNBEGYSZUPVOP-LSTSXPKUSA-N 442.424 -0.067 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2([S@](C)=O)CCC2)CC1 1588741904 KJFUDXSMSSSQDP-HBIPHATFSA-N 442.611 -0.055 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)n2nnnc2C)CC1 1632960842 NDKHKHGLZGFRSQ-KRWDZBQOSA-N 435.485 -0.484 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](C)O[C@H](C)C1 1705903982 BBPFELBCAQTAAF-ZNMIVQPWSA-N 442.542 -0.473 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](OC)[C@H](OC)C1 1748752384 WCJAKOSHLPCPBJ-OWCLPIDISA-N 427.527 -0.126 30 10 IBEE N#Cc1cccc(N2CCN(CC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)CC2)n1 544879897 GNHZWNVMKIEDBB-SFHVURJKSA-N 432.550 -0.593 30 10 IBEE C#CCN(C(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CCS(=O)(=O)C1 774190152 YUCQEYBASJRUFB-OAHLLOKOSA-N 442.538 -0.102 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N(C)C)CC1 1359045639 OJDDCATUUNLZOH-HNNXBMFYSA-N 436.538 -0.766 30 10 IBEE C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NC2CCN(S(C)(=O)=O)CC2)C1=O 1472985056 XJCITUHTYGVHHH-LJQANCHMSA-N 433.490 -0.135 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1690669650 LFIWBNLDBORUMQ-QWHCGFSZSA-N 425.515 -0.951 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1nncn1C)[C@@H]1CCS(=O)(=O)C1 1740626055 VJYSDOSNTKOFAQ-CQSZACIVSA-N 432.510 -0.796 30 10 IBEE C=C(Cl)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286619695 VBYFLHSDBQDJMX-GFCCVEGCSA-N 430.856 -0.175 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC1(O)CCOCC1)[C@H]1CCS(=O)(=O)C1 1507634283 YICCYVKPCPJBHK-LSDHHAIUSA-N 437.522 -0.603 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CC)CC)cc2)CC1 1561869527 VIBWIHGOOWYQIS-UHFFFAOYSA-N 442.563 -0.058 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCS(C)(=O)=O)CC1 1690111748 JADSNXJREJWHMN-CQSZACIVSA-N 432.572 -0.922 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCS(=O)(=O)NC)CC1 1690113721 RUMWHNIMHYTGSN-SFHVURJKSA-N 426.543 -0.765 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@H](F)COC)CC1 1722444980 RADCQNRSOXEONL-HIFRSBDPSA-N 444.533 -0.161 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2ccccn2)CC1 1722689821 ANZPEZSIJHBJQM-OAHLLOKOSA-N 448.553 -0.088 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCNC(=O)CC1 1749735783 XAMNBLALXSRTCK-ZDUSSCGKSA-N 431.540 -0.893 30 10 IBEE C[C@@H]1CN(c2nccnc2C#N)CCN1S(=O)(=O)CC1CCN(S(C)(=O)=O)CC1 477457913 QQJOFMHAJFXBON-CQSZACIVSA-N 442.567 -0.140 30 10 IBEE CS(=O)(=O)NCCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1302506060 MXZSNRKLHGSEAR-IYBDPMFKSA-N 434.478 -0.161 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCNC(=O)C(C)C)[C@H]1CCS(=O)(=O)C1 1689987778 BYPVKRFVSNMOBN-LSDHHAIUSA-N 436.538 -0.372 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](CNC(C)=O)C1 1740717145 KTWJAAZSVNFFRH-HZPDHXFCSA-N 441.579 -0.112 30 10 IBEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)NCCO)nc1C 1872649146 MBFRUSBNHLUNRW-UHFFFAOYSA-N 425.423 -0.154 30 10 IBEE COC(=O)Cn1cc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c2ccccc21 794923695 RPDJEGWNSOURAT-UHFFFAOYSA-N 433.446 -0.476 30 10 IBEE Cn1cc(C(=O)NC[C@@H]2CCCN2C(=O)CNS(=O)(=O)c2cccc(C#N)c2)cn1 1183460489 PHUOENZUIUUWGB-INIZCTEOSA-N 430.490 -0.009 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CN(C)C(=O)CN2C(=O)OC(C)(C)C)CC1 1292889546 FAODXCLZGZRHFM-INIZCTEOSA-N 435.525 -0.652 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(CNS(=O)(=O)CC)cc2)CC1 1302924511 ODQMBMVVEWTYIL-UHFFFAOYSA-N 428.536 -0.649 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN(S(C)(=O)=O)CC2)nnc1[C@@]1(OCC)CCOC1 1359305501 FFYQFWGWHVDAAF-GOSISDBHSA-N 442.542 -0.686 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2)CC1 1475975393 NLMOTHYPMRIIFH-UHFFFAOYSA-N 435.506 -0.224 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccsc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1540873179 PXMURILGUOLCAK-AWEZNQCLSA-N 429.506 -0.620 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@H]2C)CC1 1690124389 KJZXBYPHTWNYCH-MSOLQXFVSA-N 436.582 -0.344 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1760522297 QIASKSCUUJOGHW-ACJLOTCBSA-N 438.510 -0.487 30 10 IBEE CCOc1cccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1 254846787 WYBPMXVJKVUEOS-OYUZRVEBSA-N 429.437 -0.135 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1C[C@@H]1CCCO1 440383034 UBNBIQYFBNPNTQ-HNNXBMFYSA-N 428.470 -0.181 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)CCCOc2ccc(OC)cc2)CC1 1213522122 MAQBPTVJIVVNIF-UHFFFAOYSA-N 431.536 -0.121 30 10 IBEE N#C[C@]1(F)CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1302978055 GMHVAJNVHXNVGN-CXAGYDPISA-N 426.474 -0.519 30 10 IBEE C=CCOC[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O)C(=O)OC 1448494461 JDZHWMUTQXTWDP-CQSZACIVSA-N 426.447 -0.049 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)OC)CC1 1705934538 OVCGKGJJKDFUNC-ZDUSSCGKSA-N 426.499 -0.282 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 1760181370 TZGVFAURUVZLOK-QLFBSQMISA-N 445.567 -0.306 30 10 IBEE CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C[C@@H]3CCCS3(=O)=O)CC2)CC1 1196971477 CAZJXBYOOZZBOW-RBUKOAKNSA-N 425.599 -0.126 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCCC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1300479606 QGZIUKDLLIHZRI-HNNXBMFYSA-N 438.554 -0.089 30 10 IBEE CC[S@](=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1552421126 DWXXPBWORPESLP-MKTHODDLSA-N 441.517 -0.268 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H](C)N2CCN(C(=O)OC(C)(C)C)CC2=O)CC1 1632623875 JVJRDVQFALOEFK-KRWDZBQOSA-N 449.552 -0.262 30 10 IBEE C#CCCCS(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1653505606 UINLYXOUVRXBJF-UHFFFAOYSA-N 442.563 -0.032 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)[C@@H]2CCCN(C(=O)C3CCCC3)C2)CC1 1665751266 WCJVIPRUHAAIJP-QGZVFWFLSA-N 446.595 -0.417 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@@](C)(C#N)C2)n1CC(=O)N1CCOCC1 1741930501 GQZWLRWKZCYVEG-KDOFPFPSSA-N 439.542 -0.123 30 10 IBEE C=C(C)COCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H](C(=O)NC)C1 1749213901 ROZQMNRGVMIZRP-UONOGXRCSA-N 430.531 -0.568 30 10 IBEE COc1cccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1O 2297638618 BCAZVYQDWDEVQV-MJRMRKOOSA-N 431.409 -0.820 30 10 IBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCCS(=O)(=O)C1 1300653355 KMLJQIDLMDTLJR-LSDHHAIUSA-N 447.583 -0.201 30 10 IBEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1301258353 QLVRHJARGWUPTJ-HUUCEWRRSA-N 442.542 -0.485 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CN(C(=O)OC(C)(C)C)CCN2C)CC1 1455116363 YCVCOWKKWFKAGX-HNNXBMFYSA-N 429.543 -0.851 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2[nH]c(C)c(C(=O)OCCOC)c2C)CC1 1471450476 APEFHQDKERKPRE-UHFFFAOYSA-N 426.495 -0.340 30 10 IBEE CC(C)O[C@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCNS(C)(=O)=O)CCOC1 1610905052 ZRNAUKBXHIYXMT-RHSMWYFYSA-N 428.515 -0.403 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(C)COCCO1)[C@@H]1CCS(=O)(=O)C1 1705567706 ZQPIUSWSYHZSDV-VCBZYWHSSA-N 437.522 -0.339 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1705915778 WFJZPGKXBZVESI-KDOFPFPSSA-N 427.527 -0.253 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCOC[C@@H]2OC)CC1 1722436529 APZNKDOJJYMSMG-KSZLIROESA-N 437.566 -0.013 30 10 IBEE C=CC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1740833177 MPORHMOQZXNJGU-DYVFJYSZSA-N 447.583 -0.160 30 10 IBEE C=CCCOCCn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1749459341 GWUAYSUEEDIZNU-KRWDZBQOSA-N 442.524 -0.121 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CCC(=O)N2)n1CC1(O)CCS(=O)(=O)CC1 1749597891 PHCSIBCWGPOUOZ-CQSZACIVSA-N 427.527 -0.192 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1760116422 HENDQGGQLUBCPP-LSDHHAIUSA-N 427.527 -0.390 30 10 IBEE CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@H]12)c1csc(N)n1 34299913 OITCOWCNESRWSM-ZPDFADLTSA-N 429.505 -0.256 30 10 IBEE CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C[C@H]3CCCS3(=O)=O)CC2)CC1 1196971478 CAZJXBYOOZZBOW-RTBURBONSA-N 425.599 -0.126 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H](NS(=O)(=O)c2cccs2)[C@H](C)O)CC1 1542894733 KBCIQLJOZPHTOB-YOEHRIQHSA-N 442.563 -0.941 30 10 IBEE N#C[C@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)CC2CC2)CCO1 1555993074 HTQKZXNPWXGXOJ-CABCVRRESA-N 443.551 -0.266 30 10 IBEE Cc1nnc(N2CCN(CC(=O)NC(C)C)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1612601323 CTVVSZXFCODWIM-VHEBQXMUSA-N 430.513 -0.240 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@H](C#N)C3)n2C[C@H]2CCCO2)C1 1620171480 CAZONWCHHXXOEC-RBSFLKMASA-N 426.499 -0.481 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CC(=O)N(CCOc3ccccc3)C2)CC1 1679603882 YMQHGCZNXLUTOL-KRWDZBQOSA-N 449.533 -0.539 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1740640694 UEOPAPJBQDQMJQ-INIZCTEOSA-N 436.538 -0.544 30 10 IBEE CC(C)(C)OC(=O)N1CC(NC(=O)c2ncncc2B2OC(C)(C)C(C)(C)O2)(C(N)=O)C1 2267607841 BOSFOAHENPVJEG-UHFFFAOYSA-N 447.301 -0.020 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1C[C@H]1CCCO1 743728537 LOSRIHWHRQOZKE-MRXNPFEDSA-N 443.529 -0.263 30 10 IBEE CCOCCOCC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 746738986 BSSCOVKDUYRVCW-UHFFFAOYSA-N 439.490 -0.013 30 10 IBEE COCCNS(=O)(=O)c1cccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)c1 1179653356 YCBFPHSXFDSLMN-WMLDXEAASA-N 427.504 -0.378 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1508059537 XGXHPNBLXCUOSE-KGLIPLIRSA-N 425.515 -0.647 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1540869730 VEOFGGDOKJRNNQ-HUUCEWRRSA-N 431.497 -0.641 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@H]2C)CC1 1690124390 KJZXBYPHTWNYCH-QZTJIDSGSA-N 436.582 -0.344 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC2(O)CCOCC2)CC1 1740695944 HUGCXTGQHRVHQH-KRWDZBQOSA-N 437.566 -0.133 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CC(OCC)C1 1748670594 ARNQWNYPCUYSGQ-QCTRZYONSA-N 441.554 -0.001 30 10 IBEE CC(=O)NC[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](OS(C)(=O)=O)[C@H]1O 32107349 GJCYEKGGLYWZKP-SFFUCWETSA-N 430.479 -0.725 30 10 IBEE Cn1ccnc1CN1CCC[C@@H](NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1=O 580019903 XLINBRSBAKVIBI-MRXNPFEDSA-N 430.490 -0.123 30 10 IBEE O=C1[C@H]2[C@H]3C[C@H]4[C@@H]2[C@]2(C(=O)NCC#CCNC(=O)[C@@]56[C@@H]7[C@H]8C(=O)[C@@H]5[C@H]5[C@@H]8C[C@@H]7[C@@H]56)[C@@H]1[C@H]3[C@@H]42 669716670 KPRQDJDEKYCYTK-SRPGIZNZSA-N 428.488 -0.124 30 10 IBEE N#C[C@@H]1CN(C(=O)COCCOCC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)CCN1C1CC1 732648307 CXEHEPRWIJMIRV-BGYRXZFFSA-N 444.536 -0.583 30 10 IBEE C#CCN1CCC(NC(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1 1220580186 CQGXQAFKVXZQRR-UHFFFAOYSA-N 434.566 -0.070 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)CC1 1297515865 BXEMRYVAWJMYIJ-IEBWSBKVSA-N 430.480 -0.776 30 10 IBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@]1(CO)COCC2(CCC2)N1C 1300987306 SAIQQKGBGQTTDZ-QRWLVFNGSA-N 436.534 -0.043 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)N=[S@](=O)(c2ccccc2)N(C)C)CC1 1561296428 LYJIOIFVVJFTJS-MUUNZHRXSA-N 441.579 -0.008 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CN(Cc3ccc(C)cc3)CCO2)CC1 1637773953 JGOVKJZTFNRBIZ-HXUWFJFHSA-N 449.577 -0.009 30 10 IBEE C#CCN(C(=O)NCC(=O)NCC(=O)N(C)Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 1638311332 ITUYMMNRCYQQBW-QGZVFWFLSA-N 434.518 -0.407 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)OC[C@@]2(C)C1 1722726415 FBKCKGFOJIRKCM-FZKQIMNGSA-N 438.510 -0.139 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1C[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1748817999 ULNXWSQIGIRGRZ-BZUAXINKSA-N 442.563 -0.157 30 10 IBEE C#CCN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCN(S(C)(=O)=O)C1 1748905871 KXFQYMRNAMNOBQ-KGLIPLIRSA-N 432.572 -0.371 30 10 IBEE CN(C)[C@@H]1C(=O)[C@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12 2070828229 YRKNPFVJGRPARO-OVQBDUOHSA-N 444.440 -0.841 30 10 IBEE N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCCN(S(=O)(=O)C3CC3)CC2)c1 564532114 BDBDMBJYMTYART-UHFFFAOYSA-N 426.520 -0.137 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccccc2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1286784448 HRZWSDZZVILJJT-UHFFFAOYSA-N 436.480 -0.417 30 10 IBEE C#CCN(CC#C)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCCNS(C)(=O)=O 1358973741 DLRKFJZFAYCBKH-UHFFFAOYSA-N 439.505 -0.067 30 10 IBEE CS(=O)(=O)N1CCC[C@@H]1Cn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1 1555810226 FUSHXXLAKJXVRA-CABCVRRESA-N 437.526 -0.333 30 10 IBEE O=C([C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1)N(O)CCCN1C(=O)c2ccccc2C1=O 1641854590 HRNNMXJFINJJCD-KGLIPLIRSA-N 449.485 -0.074 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N(CC#C)[C@@H]1CCS(=O)(=O)C1 1705524954 VQQJPAQPFXQWMR-LSDHHAIUSA-N 427.552 -0.072 30 10 IBEE C#CCCCn1c(C(=O)NC(CC)CC)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1740578978 JBMSIJCWEZPIPA-UHFFFAOYSA-N 442.528 -0.055 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCO[C@H](COC)C1 1740993996 GKUROXPBGFXZNP-HNNXBMFYSA-N 427.527 -0.147 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCN([C@@H]3CCN(S(=O)(=O)CCC)C3)CC2=O)CC1=O 1856850132 LOLALPGQNVILDI-JKSUJKDBSA-N 426.539 -0.494 30 10 IBEE C#CCNC(=O)CC(=O)N1CCC(=O)NCCN(c2nc(C)nc3c2CCCC3)CC1 2059848749 HIOJRESHXDIKGX-UHFFFAOYSA-N 426.521 -0.042 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O)[C@H]1CCS(=O)(=O)C1 733795245 WDIVHKSKKLDRKU-YWZLYKJASA-N 448.501 -0.384 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OC)c(OC)c2)CC1 1194097326 QOHWWCVTMUUIPL-UHFFFAOYSA-N 431.492 -0.744 30 10 IBEE C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN3[C@@H](CNS3(=O)=O)C2)cc1 1622886396 DUASUJZIXMZSEO-AWEZNQCLSA-N 429.524 -0.141 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCNC(=O)C(C)C)[C@@H]1CCS(=O)(=O)C1 1689987775 BYPVKRFVSNMOBN-CABCVRRESA-N 436.538 -0.372 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@@H]1C 1722414114 VXVQAWIUHBLJSY-DLBZAZTESA-N 440.570 -0.209 30 10 IBEE CN(C)S(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1 1747606372 FKSUZBRXTVDAKX-WFASDCNBSA-N 434.519 -0.486 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1760697386 YWCZUPBHKNZGIK-ZNMIVQPWSA-N 428.515 -0.378 30 10 IBEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CC(NC(=O)C(F)(F)F)C1 2247952872 PBPHHFNAODGROM-UHFFFAOYSA-N 438.237 -0.229 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O 2255698383 PPPDZMWKPOKQHF-NWDGAFQWSA-N 437.306 -0.176 30 10 IBEE CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C 90609331 IQVTXLDHRDYWSR-AJNGGQMLSA-N 447.602 -0.777 30 10 IBEE N#CCC(=O)N1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(C(=O)CC#N)CC2)CC1 565626498 OXKCXGIHJQMICC-QZTJIDSGSA-N 442.520 -0.038 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1286787778 JJZRGBSUDBZKMG-OAHLLOKOSA-N 433.513 -0.743 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCOC2)CC1 1507729917 LEXPWMMOQYWDAM-SJORKVTESA-N 438.554 -0.597 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCCCN(CC(=O)OC(C)(C)C)C2=O)C1=O 1536360709 FPWGUTMNVDGSSG-CYBMUJFWSA-N 436.465 -0.198 30 10 IBEE Cc1ccc(C(=O)N2CCO[C@@]3(CCS(=O)(=O)C3)C2)cc1S(=O)(=O)NCC#N 1627469596 NADDYOHGBWNJPL-KRWDZBQOSA-N 427.504 -0.173 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)Nc2cccn(CCS(C)(=O)=O)c2=O)CC1 760788005 FKHURYKXUMRQFD-UHFFFAOYSA-N 425.511 -0.655 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](NC(=O)COc2ccccc2)C(C)C)CC1 1471451199 PTZJMAXOFLRVLO-IBGZPJMESA-N 436.534 -0.182 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)OC)c2)CC1 1561871000 YFJCEZVBYYKZSY-UHFFFAOYSA-N 431.492 -0.744 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@H](C#N)C3)n2CC2=CCCOC2)C1 1620171663 HMZFLHCPXRVZFU-HZPDHXFCSA-N 438.510 -0.314 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)OC)CC1 1705934537 OVCGKGJJKDFUNC-CYBMUJFWSA-N 426.499 -0.282 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C)[C@@H](O)C1 1760521727 BNOIJWLNSJTCNV-QLFBSQMISA-N 442.542 -0.880 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)o2)c(=O)n1CCN1CCOCC1 603797961 ORCZLCLYWFCVCE-UHFFFAOYSA-N 428.514 -0.051 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@]2(CCC(=O)N2)C1 1286778652 CPXBSCMKRHCVRZ-SJCJKPOMSA-N 425.515 -0.951 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCOCCCO)[C@@H]1CCS(=O)(=O)C1 1300493500 VSNJZRCRIPHUGK-CABCVRRESA-N 425.511 -0.745 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](NC(=O)CC)C1 1301499624 CRXFVUPXOBZKBK-GJZGRUSLSA-N 438.554 -0.023 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](C)[C@@H](O)C1 1301589819 XUHSPPAZOGRRFC-KFWWJZLASA-N 432.568 -0.012 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2ccccc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1508135285 HGDJNFVRORAAKA-MRXNPFEDSA-N 444.517 -0.307 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@H](C)N1CCOCC1 1611710741 DUMRXKINIDMYHB-QLFBSQMISA-N 427.531 -0.662 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](C)(C(=O)NC)C1 1722332097 CTPSVIWJWZJLMC-KXBFYZLASA-N 438.554 -0.013 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1740551526 LDYLPELSDPGYNB-UONOGXRCSA-N 430.552 -0.422 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1740623246 QJTUUYGDUNEMRC-CKFHNAJUSA-N 434.522 -0.666 30 10 IBEE C=CCOCCNC(=O)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 679532563 YITMMZUAWUUPOO-UHFFFAOYSA-N 427.479 -0.027 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCCN(S(C)(=O)=O)CC1 1301479230 XEIGXBZUJCCAIU-UHFFFAOYSA-N 427.531 -0.810 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@]1(C)CN(C)C1=O)[C@@H]1CCS(=O)(=O)C1 1507640948 WYQDHKWKFLDGOF-QRWLVFNGSA-N 448.549 -0.495 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCN(CC)S(C)(=O)=O)CC1 1588806122 HGXPCXXFQPKZMJ-INIZCTEOSA-N 437.570 -0.344 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(C)[C@H]2c2ccc(OC)cc2)CC1 1650846169 MGPUPUCCOPRLDW-MJGOQNOKSA-N 434.518 -0.174 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(/C=C/C(=O)OC)cc2)CC1 1665179448 OLVRKWQQIPVUNC-RMKNXTFCSA-N 427.504 -0.353 30 10 IBEE C=CCN(C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2n1CCCOC)[C@@H]1CCN(C)C1=O 1849243748 NYPLKILKJYAEJX-OAHLLOKOSA-N 431.493 -0.066 30 10 IBEE CS(=O)(=O)CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 610134559 MGTLMFCILUSWMJ-UHFFFAOYSA-N 435.549 -0.371 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1C[C@@H]2CCC(=O)N[C@H]2C1 1286822858 INWXGDSDBANJCC-GJZGRUSLSA-N 436.538 -0.284 30 10 IBEE CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC(O)(c2cnnn2C)C1 1455149446 ONWXNZLJRCZBTK-AWEZNQCLSA-N 432.506 -0.002 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCn2nc(C)nc2C1 1507588103 FYBLZFGIWQABFY-OAHLLOKOSA-N 434.526 -0.055 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc([C@@H](C)NC(C)=O)s2)CC1 1656638524 XZQZARQSAUGLMP-GFCCVEGCSA-N 434.565 -0.281 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2CCOC[C@@H]2C1 1705534545 KQRCSWUHLZSGDM-IRXDYDNUSA-N 438.554 -0.455 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2c(Br)cnn2C)c(=O)n1C 447277145 GKEPJMVNTJZZGR-UHFFFAOYSA-N 440.323 -0.401 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)N(C)C)C1 1301556103 FWEYDMOVJYYCQY-GJZGRUSLSA-N 447.583 -0.147 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc(CN3CCCC3=O)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1301566364 MWGRXSOZQMGRJH-DNVCBOLYSA-N 439.538 -0.269 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H]2CCOC[C@@H]2OC)CC1 1588741710 HDNYLILPSBHHOQ-BBWFWOEESA-N 440.570 -0.305 30 10 IBEE C#CCN(C(=O)NC1CN(S(=O)(=O)c2ccc(OC)cc2)C1)[C@H]1CCS(=O)(=O)C1 1682368555 BHNJVPKSYPPDLY-HNNXBMFYSA-N 441.531 -0.100 30 10 IBEE C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1690643787 VZOAQLAFIREVFC-MRXNPFEDSA-N 438.554 -0.653 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCC(=O)N(C)C)CC1 1748977520 HYMHRZAPBJCHST-OAHLLOKOSA-N 425.559 -0.488 30 10 IBEE CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 732074339 QEKWCAAPNHAFLX-AWEZNQCLSA-N 435.506 -0.642 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(Cn2cncn2)CC1 1540871476 MOGHQHFIOFRFQD-INIZCTEOSA-N 448.553 -0.010 30 10 IBEE C#CC[C@H](COC)NC(=O)C1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 1651177400 SMKBREPUFJYKDZ-OAHLLOKOSA-N 443.547 -0.111 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1CC 1722396485 JBPNZYRNKSNZJV-INIZCTEOSA-N 446.537 -0.266 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCc2nc(C)no2)CC1 1722432222 XGTRDYYBYSQSCG-CQSZACIVSA-N 436.542 -0.032 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1749493430 FCOJBZFPNIPAEQ-ZDUSSCGKSA-N 436.560 -0.828 30 10 IBEE Cc1cc(N2CCN(C(=O)CNS(=O)(=O)c3cccc(C#N)c3)CC2)n2ncnc2n1 516939033 JTSAIMIUSMXDJU-UHFFFAOYSA-N 440.489 -0.069 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)C2(O)CN(C(=O)OCc3ccccc3)C2)CC1 1136632824 NMIOIVIKEIZNQS-UHFFFAOYSA-N 428.489 -0.346 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1286272360 BQVZQIAPWVYTCG-STQMWFEESA-N 433.556 -0.714 30 10 IBEE C#CCN(c1nnc(CC(C)C)n1CCS(=O)(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1300499845 YIZBEYISCMOIRW-OAHLLOKOSA-N 431.584 -0.005 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1301586251 RFLIGVPRQDTHSH-CHWSQXEVSA-N 431.540 -0.547 30 10 IBEE C=CCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCN(C)C(=O)C1 1359299032 SBBVXKCBMGAQBY-UHFFFAOYSA-N 436.476 -0.227 30 10 IBEE CNC(=O)N1CCN(c2nnc(-c3ccc(C#N)cc3)n2CCNS(C)(=O)=O)CC1 1618826358 ASQQXYGLNSLBPJ-UHFFFAOYSA-N 432.510 -0.173 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H]1COCCO1 1722296422 PSPAGNSYKYUXFX-JYJNAYRXSA-N 427.527 -0.126 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@]2(C)CN(C)C2=O)CC1 1749008794 BNLQNSZPVOHTRH-VFNWGFHPSA-N 427.509 -0.327 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(N2CCNC2=O)CC1 1359291144 GNIZCNSHMQTLSX-UHFFFAOYSA-N 430.513 -0.190 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C(=O)NC)C1 1508132211 VYVSGRMGENNXRO-CQSZACIVSA-N 440.526 -0.934 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](COC)C1 1595755291 VDDISDSAQOFOFB-HNNXBMFYSA-N 427.527 -0.034 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)C(C)C)CC1 1286778618 CHHXNGSRQUUZNB-CQSZACIVSA-N 441.558 -0.505 30 10 IBEE C#CCN(c1nnc(C(=O)NC(CC)CC)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1300478826 CLVYVDQSSAWGOS-HNNXBMFYSA-N 438.554 -0.089 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCC([C@@H]2NC(=O)N(C)C2=O)CC1 1301497111 OQRYMSQKBYXOOQ-INIZCTEOSA-N 439.480 -0.196 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)OC)[C@@H](C)C1 1359301276 VUPOVGSSHPRIIC-KBPBESRZSA-N 440.526 -0.241 30 10 IBEE N#C[C@@]12CN(C(=O)c3ccccc3S(=O)(=O)N3CCOCC3)C[C@H]1CS(=O)(=O)C2 1472035708 NIXKZHXNSTXFLN-KSSFIOAISA-N 439.515 -0.282 30 10 IBEE COCC(=O)N1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1555204019 YXLCXPFTDOASQL-ZPHPHTNESA-N 429.481 -0.023 30 10 IBEE COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)N[C@@H]2CCCN(O)C2=O)c1OC 1569675781 JJABTRUOCIUFQE-CQSZACIVSA-N 443.478 -0.165 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(Cl)sc2S(N)(=O)=O)CC1 1588199705 WGDYKGZKGHDDTQ-UHFFFAOYSA-N 426.929 -0.726 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NCCCn2c(=O)ccn(C)c2=O)s1 1618822525 NCWZXCNNCMQIMH-UHFFFAOYSA-N 426.520 -0.178 30 10 IBEE C#CCCCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@@]1(OCC)CCOC1 1689905881 CYVYCXHWAPSXPX-HRAATJIYSA-N 430.509 -0.119 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@H](COC)OC)[C@@H]1CCS(=O)(=O)C1 1689977881 GEESJTCNMYIVJF-CVEARBPZSA-N 439.538 -0.198 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(N(C)C(C)=O)CC1 1690671322 TZSNQXKLRVGDOT-OAHLLOKOSA-N 438.554 -0.071 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCNS(C)(=O)=O)C1 1740982145 RYKCFJLDASEGSK-CABCVRRESA-N 447.583 -0.099 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1740985817 MHXTVJMJPKNHOX-CYBMUJFWSA-N 433.556 -0.360 30 10 IBEE N#Cc1cccnc1N1CCN(CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)CC1 506934818 XKANWHNNIJPYLB-GOSISDBHSA-N 432.550 -0.593 30 10 IBEE C=CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N2CCOCC2)CC1 508893877 ISOHIKMSBRFSGD-HNNXBMFYSA-N 441.558 -0.945 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cnn(CC)c2)c(=O)n1CCN1CCOCC1 732561085 GEBAKQAKEPEUDB-UHFFFAOYSA-N 442.545 -0.736 30 10 IBEE C=CCNC(=O)Cn1c(C2CCC2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1286786023 MSOMUGFKDOWCEY-UHFFFAOYSA-N 445.524 -0.645 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@]2(COC)OCCc3ccccc32)CC1 1312797835 INRLYNAXHZLSOR-FQEVSTJZSA-N 436.534 -0.104 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)Nc2ccccn2)n1C[C@]1(O)CCS(=O)(=O)C1 1539396862 SEEXXMILXDVFEM-LJQANCHMSA-N 448.505 -0.439 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(F)c(S(=O)(=O)N(C)C)c2)CC1 1624670225 CSLQVFAKFMCWEU-UHFFFAOYSA-N 447.514 -0.307 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)NCCC)cc2)CC1 1668629944 HOUKHCCVBCROCS-UHFFFAOYSA-N 443.551 -0.008 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1690655327 OWHVLWUVFXBBHK-UHFFFAOYSA-N 441.558 -0.421 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCn1cncn1)[C@H]1CCS(=O)(=O)C1 1760192206 SCCZJEZQTJSAHW-HNNXBMFYSA-N 432.510 -0.681 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc1 805250764 WAMVDGNEAQEZAO-OAHLLOKOSA-N 428.536 -0.401 30 10 IBEE C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 919816722 JWSFGDUNRMHBKP-HOCLYGCPSA-N 441.531 -0.013 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCNC(=O)c1cc[nH]n1)[C@@H]1CCS(=O)(=O)C1 1507639306 XIQRXVYKCMAEDD-GDBMZVCRSA-N 447.521 -0.091 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(S(=O)(=O)NC)c2C)CC1 1562489445 BCZLEBLUWDJKLH-UHFFFAOYSA-N 429.524 -0.480 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccccc2F)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740962264 XLQIGGUBJSZZPP-HNNXBMFYSA-N 441.467 -0.543 30 10 IBEE C=CCN([C@H]1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1=O)[C@@H]1CCN(C)C1=O 1854241626 PRTXCEJDKCPLBU-CVEARBPZSA-N 426.539 -0.496 30 10 IBEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 28630680 OFVLGDICTFRJMM-REQQFZRASA-N 444.440 -0.214 30 10 IBEE CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)COC4=O)ccc3N3CCOC[C@H]32)C1=O 254513475 KJXNOCOFJLBIHT-AAKUMTKESA-N 439.424 -0.006 30 10 IBEE CS(=O)(=O)NCCn1c(=C(C#N)C(=O)C2CCC2)sc(=Cc2ccccn2)c1=O 524282741 IQQFSQSHFDTLSO-UHFFFAOYSA-N 432.527 -0.274 30 10 IBEE O=C(NCCCN1CCN(c2ncccn2)CC1)NCCN/C(O)=C1/N=CC=CC1=O 1321743753 AGXIVWQBAGSARY-ZCXUNETKSA-N 428.497 -0.186 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1358891056 YZSZKRJGFNATGU-IRXDYDNUSA-N 440.570 -0.209 30 10 IBEE C#CC1(O)CN(C(=O)NCCOc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)C1 1478303901 BKKYVPMQPGZHOA-UHFFFAOYSA-N 431.492 -0.820 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)NCC=C)CC1 1539481242 JCQRUPQGOPMENF-MRXNPFEDSA-N 448.549 -0.552 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H]1c1nncn1C 1540863339 UNOKJMWUZFCATG-QWHCGFSZSA-N 437.530 -0.340 30 10 IBEE C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1595319580 ZEXGFXKDYMMTJR-GFCCVEGCSA-N 425.515 -0.999 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H]2CCNC(=O)[C@H]2C1 1705904169 HJGLYGKSSGTDEE-ILXRZTDVSA-N 436.538 -0.555 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N 1705904632 UCFKLZIBDDOTEN-KBPBESRZSA-N 425.515 -0.348 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)CC[C@@H]2C1 1740986102 SFHCYZRLFWVORF-OAHLLOKOSA-N 436.538 -0.074 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N(C)CC(=O)N1CCOCC1 1749730417 CXSFLAZEWZJJHX-UHFFFAOYSA-N 435.510 -0.369 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@@]2(CCOC2)C1 1760555774 MXLDROPSGSVGJZ-KSSFIOAISA-N 425.511 -0.174 30 10 IBEE O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c2O 2294277094 SYRURBPRFQUYQS-VUKOJKNVSA-N 448.380 -0.402 30 10 IBEE C#CCN(C(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1)[C@@H]1CCS(=O)(=O)C1 757904455 LZEBOLQLULEVJQ-MRXNPFEDSA-N 441.531 -0.038 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H](C)N2CCOCC2)CC1 1286490691 OXEFINLNVBQNBF-WMZOPIPTSA-N 443.552 -0.084 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2CCCCOC)CC1 1359035667 ASJMNWCOHHYXLY-KRWDZBQOSA-N 440.570 -0.207 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](OC)C1 1508091994 PWROLEBJKKORBD-UONOGXRCSA-N 428.515 -0.862 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@H]1C 1540070843 AOLZRCLUBXEIAI-HZPDHXFCSA-N 428.559 -0.046 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C(=O)CC)CC3)CC1 1665749855 FEUOUCURETXBME-UHFFFAOYSA-N 440.547 -0.240 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(N2CCNC2=O)CC1 1690644533 QVSIWCACRGQPJK-OAHLLOKOSA-N 439.542 -0.209 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1690669649 LFIWBNLDBORUMQ-OLZOCXBDSA-N 425.515 -0.951 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 1722366855 TZGVFAURUVZLOK-ZNMIVQPWSA-N 445.567 -0.306 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCC[C@](C)(C#N)C2)n1CC(=O)N1CCOCC1 1741930500 GQZWLRWKZCYVEG-KBXCAEBGSA-N 439.542 -0.123 30 10 IBEE C=CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@H]2C1 1749427748 UDUDSMQAEIOPED-LSDHHAIUSA-N 439.542 -0.209 30 10 IBEE CN(C)CCN1C[C@H](C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)CC1=O 1890050857 KZSPLZZXOPDCMI-HXUWFJFHSA-N 433.597 -0.345 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC(NC(=O)C(F)(F)F)C1 2247880428 FERRBXHVMBGVFV-UHFFFAOYSA-N 438.237 -0.229 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCS(=O)(=O)CC 1301499671 DKQGQRUEWTUXEX-CYBMUJFWSA-N 433.556 -0.647 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CCn2cncn2)CC1 1359046868 JAKFDGVAAVFEAA-UHFFFAOYSA-N 425.497 -0.342 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(O)CC2)C1 1359321740 KWERIPNHOXGVLV-HUUCEWRRSA-N 427.527 -0.083 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)CC2CN(C(=O)OC(C)(C)C)C2)CC1 1464366411 BDKRSZNHFNNUHD-UHFFFAOYSA-N 436.556 -0.732 30 10 IBEE C=CCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1507947444 FJOISYCFYUYMQF-MRXNPFEDSA-N 445.524 -0.297 30 10 IBEE CN1CCn2ncc(C(=O)N[C@@H]3CCN(Cc4ccc(C#N)cc4)C3=O)c2S1(=O)=O 1556458030 XIKHNTJRYHUMOV-MRXNPFEDSA-N 428.474 -0.080 30 10 IBEE C#CCCCn1c([C@H]2CCOC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1689930177 LZHJQRAZKWJKEU-HNNXBMFYSA-N 428.497 -0.338 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCNC(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 1705566778 RBHIGFPUMMXCMS-MRXNPFEDSA-N 431.522 -0.169 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1nncn1CC)[C@@H]1CCS(=O)(=O)C1 1740622205 APCKAOWOQMDOBB-KGLIPLIRSA-N 432.510 -0.484 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)C3CCC3)n(CCNS(C)(=O)=O)c2=O)cn1 732564952 UWFDGMMHDALQIC-UHFFFAOYSA-N 449.558 -0.452 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1358955665 QUTTVFXNXSKCLK-BEFAXECRSA-N 437.522 -0.708 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCC=C)cc2)CC1 1650846321 RIXSSUPUAASRQC-UHFFFAOYSA-N 426.520 -0.624 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1690655376 RBSVBWAUQDBGFT-INIZCTEOSA-N 445.524 -0.356 30 10 IBEE C=CCNC(=O)Cn1c(-c2cccn2C)nnc1N1CCN(CC(=O)NC2CC2)CC1 1740957649 VWBUZFJDQVASIO-UHFFFAOYSA-N 426.525 -0.014 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCc2nn(C)c(=O)cc2C1 1740991250 RPKSCZZOBBEDHR-OAHLLOKOSA-N 447.521 -0.514 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C)[C@@H](O)C1 1760521726 BNOIJWLNSJTCNV-ILXRZTDVSA-N 442.542 -0.880 30 10 IBEE C=C(Cl)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C(=O)NC)C1 1286628864 HBCGPRBPNIFBCS-STQMWFEESA-N 448.933 -0.685 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@H]2OC(=O)O[C@@H]2C1 1540902999 VUWNNVTWEVBICE-YNEHKIRRSA-N 425.467 -0.056 30 10 IBEE O=C1C=CC=N/C1=C(\O)NCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)Cc1ccccc1F 1628386829 ZPQWBSWMTBMQNR-XBOAPZAJSA-N 430.436 -0.027 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1705638635 RETQFSXOEXEDSR-DLBZAZTESA-N 429.525 -0.521 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(=O)C1CCC1 1722351997 MWDZYTRIIGVILF-INIZCTEOSA-N 438.554 -0.013 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN3C(=O)N(C)C[C@H]3C2)nnc1[C@]1(OCC)CCOC1 1722703856 JRMLPWPLNJIYOK-YWZLYKJASA-N 433.513 -0.212 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@H]2CC=CCO2)C1 1731013468 CERYXLCGCLZKMP-PMPSAXMXSA-N 438.510 -0.315 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCCNS(=O)(=O)CC 1740657147 QRWSDWOOPJOZRH-INIZCTEOSA-N 441.579 -0.028 30 10 IBEE C=CCn1c(C(=O)NCCCN2CCOCC2)cc2c(N(CCO)CCO)ncnc21 1873594071 KWELPPYEZLVDFG-UHFFFAOYSA-N 432.525 -0.140 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(C[C@@H]3CCOC3)c2=O)cn1 749867531 AHZIJLHIDABZMA-HNNXBMFYSA-N 445.545 -0.182 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 810647195 DHAILMAUXADHOW-CYBMUJFWSA-N 430.504 -0.369 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(C)c1 1300671068 BDDQLKKDUFDISH-MRXNPFEDSA-N 437.526 -0.521 30 10 IBEE N#C[C@H]1CN(c2nnc([C@H]3CCCOC3)n2CC2(O)CCS(=O)(=O)CC2)CCO1 1505322088 IKSCOYMRNXVUFR-GJZGRUSLSA-N 425.511 -0.159 30 10 IBEE N#Cc1cc(F)c(S(=O)(=O)N2CCN(S(N)(=O)=O)CC2)cc1Br 1561871468 CVSJZAFZXMZSFQ-UHFFFAOYSA-N 427.277 -0.030 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C#N)CC1 1686054774 CZHCCTMQMXWRBF-LSDHHAIUSA-N 440.526 -0.460 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(CC)CCS(C)(=O)=O 1705903005 OJJYDFFFWXGVOO-CYBMUJFWSA-N 433.556 -0.647 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)COCCO1 1722414263 YSDNIGKCALQQEM-YJBOKZPZSA-N 427.527 -0.124 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1 1740982244 SUUWNOJASRIXOY-KBPBESRZSA-N 433.556 -0.489 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2cnnn2C)CC1 1749014415 JAXYMTCOBRPMQS-OAHLLOKOSA-N 446.537 -0.677 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)CC1 1152968078 YEOIESAOJKOMIC-UHFFFAOYSA-N 428.474 -0.588 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCc2nn(C)c(=O)cc2C1 1508130777 IZIIMKSJDUIFQS-UHFFFAOYSA-N 449.537 -0.327 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1588024516 FXXAEPGMHMXEFM-CVEARBPZSA-N 437.522 -0.444 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)CC[C@H]2C1 1689932020 OWSOCEUQVBPJQP-HOTGVXAUSA-N 436.538 -0.165 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1NC(=O)CC1(C)C 1705583324 VJUGNJFDIFPRHA-HOTGVXAUSA-N 448.549 -0.402 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnccn3)n2CCCNS(C)(=O)=O)CC1 1705647632 JAJLEFPUPGHKLC-UHFFFAOYSA-N 446.537 -0.360 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H]1c1nncn1C 1740960565 UZORKANGCQGHQP-KBPBESRZSA-N 434.526 -0.048 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CC1(S(C)(=O)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1748818220 XQGKPUMORABFAH-HUUCEWRRSA-N 442.563 -0.014 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 1760181371 TZGVFAURUVZLOK-RBSFLKMASA-N 445.567 -0.306 30 10 IBEE C=C(C)COCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760361419 XZXWUALFBAYBMT-BBWFWOEESA-N 448.524 -0.258 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC)cc3)C2=O)CC1 758661267 HACQBEZPEUPPPG-QFIPXVFZSA-N 443.504 -0.091 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCS(=O)(=O)C1 1359024340 KXHRDLILQPHEHU-HUUCEWRRSA-N 430.552 -0.299 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCN(C(C)C)C[C@@H]2c2cnn(C)c2)CC1 1455114923 IOYXQLIMJVJHPB-RTBURBONSA-N 436.582 -0.154 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](C)O[C@@]2(CCOC2)C1 1760515292 CLIMJIZJBPTSAE-GLJUWKHASA-N 442.542 -0.425 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1760523262 RIRJRFATWWFDFH-CQSZACIVSA-N 427.469 -0.547 30 10 IBEE C=CCNC(=O)Cn1c(C(C)C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1301479113 UBMHKYCQRDQUQG-UHFFFAOYSA-N 431.501 -0.830 30 10 IBEE CCc1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1546536748 WMMYWXSMSJKFOX-VXPUYCOJSA-N 442.524 -0.233 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NCc2nn(C)cc2I)C1=O 1587640615 WRJXVXHIBATKCZ-UHFFFAOYSA-N 431.190 -0.382 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(C)c1C 1588139190 NEFZIOTWDILRHB-QGZVFWFLSA-N 431.522 -0.226 30 10 IBEE N#C[C@]12CN(C(=O)N[C@@H]3CCCN(CCN4CCOCC4)C3)C[C@H]1CS(=O)(=O)C2 1637976793 UZWGXPAJYVDPME-YQVWRLOYSA-N 425.555 -0.637 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H]1c1nncn1C 1740960567 UZORKANGCQGHQP-UONOGXRCSA-N 434.526 -0.048 30 10 IBEE N#C[C@H]1CN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCOCCCO)CCN1C1CC1 1750389281 XUHWRVVYCFZBRG-RDJZCZTQSA-N 438.554 -0.244 30 10 IBEE C=CCNC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N1CC[C@H](C(N)=O)C1 1740959431 VKQOSWKHOLPHRC-ZDUSSCGKSA-N 446.537 -0.148 30 10 IBEE C=CCS(=O)(=O)CCn1c(CC(C)(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1749736012 YBCFYNGZYRFMPZ-AWEZNQCLSA-N 438.554 -0.386 30 10 IBEE N#Cc1cccc(C(=O)Nc2nc(N(CCO)CCO)nn2[C@@H]2CCS(=O)(=O)C2)c1 1869959441 VENJFZCTGVIEGY-OAHLLOKOSA-N 434.478 -0.447 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)/C=C/c2cc3cnn(C(C)C)c3[nH]c2=O)CC1 1302921479 GODPIRRWBLTFCD-AATRIKPKSA-N 432.506 -0.070 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@](C)(C(=O)NC)C1 1540862465 BVIKQVSZFIUYDL-PXAZEXFGSA-N 427.531 -0.847 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2N2CCOCC2)CC1 1632961147 UAXXYTXKGAFFLR-UHFFFAOYSA-N 437.478 -0.343 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@]2(O)CCN(C)C2)CC1 1740701143 WANAEHQYJHRQHK-OAQYLSRUSA-N 431.541 -0.551 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](CN2CCOCC2)C1 508823150 BUYJUBYLOLMMDZ-IRXDYDNUSA-N 440.570 -0.045 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCCCN2CCN(c3ncccn3)CC2)CC1 604166121 PKLGQIDCKIPUNH-UHFFFAOYSA-N 430.557 -0.382 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)CC1 728534233 HFSURHHWGKQTNN-UHFFFAOYSA-N 448.545 -0.477 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCC(O)CC1 1286377303 VGFZAVRMXBTDAT-QGZVFWFLSA-N 440.570 -0.473 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1 1286788091 PMPCOLLRHRVPAV-OAHLLOKOSA-N 437.526 -0.347 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)NCC=C)[C@H]1CCS(=O)(=O)C1 1507640205 QEHQVGOFBWLZLU-HNNXBMFYSA-N 434.522 -0.671 30 10 IBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2CC(=O)N2CCOCC2)CC1 1539460143 XYJNBPMCABVZEM-UHFFFAOYSA-N 426.525 -0.246 30 10 IBEE C#CCN(c1nnc([C@]2(OCC)CCOC2)n1CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 1689982565 QEXYRTKFPKCJRS-BEFAXECRSA-N 439.538 -0.307 30 10 IBEE C=C(Br)Cn1c(C)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1722478985 DLLCCWCBFNGGDD-UHFFFAOYSA-N 425.291 -0.038 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1740985115 BPQQIVFADHBWEU-KGLIPLIRSA-N 440.526 -0.048 30 10 IBEE C#CCN(CC#C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1CCNS(C)(=O)=O 1760202121 TVBNAYZLQJGKGK-UHFFFAOYSA-N 439.501 -0.186 30 10 IBEE C#CCN(C(=O)Cn1cc(S(=O)(=O)N(CC)CC)ccc1=O)[C@@H]1CCS(=O)(=O)C1 729331771 HCMYVCAXCWDJIC-OAHLLOKOSA-N 443.547 -0.472 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CC1 1468489927 AKEQMAFCWLNCTD-UHFFFAOYSA-N 448.549 -0.870 30 10 IBEE C[C@H](CC(=O)N1CCO[C@H](CS(C)(=O)=O)C1)/N=C1/NS(=O)(=O)c2ccccc21 1652923024 RROBCWQKEXWPLC-OLZOCXBDSA-N 429.520 -0.224 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1740960074 KOCJKAUQMFJTLS-UONOGXRCSA-N 445.567 -0.504 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1748978880 RKNKGZDFEZFRQK-KKSFZXQISA-N 445.524 -0.326 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCN([C@H]3CCN(S(=O)(=O)CC(C)C)C3)CC2=O)CC1=O 1855023920 KDNYGESVGIZSQD-SJORKVTESA-N 440.566 -0.248 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1 733795243 WDIVHKSKKLDRKU-QRWLVFNGSA-N 448.501 -0.384 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]23)CC1 1248489709 CARHROMLGDAPQW-PHZGNYQRSA-N 441.554 -0.106 30 10 IBEE C#CCN(c1nnc(Cc2cccnc2)n1C[C@]1(O)CCN(C)C1)[C@H]1CCS(=O)(=O)C1 1300498625 MDMNIBOYVJQQMH-RXVVDRJESA-N 444.561 -0.043 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C1CC1 1359333304 UBJVJYLQWCFHMU-AWEZNQCLSA-N 433.556 -0.190 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@](C)=O)CC1 1507651735 BJXLINNOFDINIW-HBIPHATFSA-N 439.563 -0.405 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(C)c2C)CC1 1665750424 MDQQUSZEGBQABN-UHFFFAOYSA-N 429.520 -0.136 30 10 IBEE CN1CCN(c2nnc(CN3CCCC3=O)n2CCN/C(O)=C2\N=CC=CC2=O)CC1=O 1711280827 VSPBEAWTUSSWTK-VHEBQXMUSA-N 442.480 -0.795 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cnn(C)c2)CC1 1722444097 FCGWQKIYEQYGRJ-CQSZACIVSA-N 448.553 -0.364 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2c(I)cnn2C)CC1 1152973417 IWZGTAKHPAIECU-UHFFFAOYSA-N 437.263 -0.750 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@]2(CCC(=O)N2)C1 1286778657 CPXBSCMKRHCVRZ-SJKOYZFVSA-N 425.515 -0.951 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@H]2CC[C@H](CO)O2)CC1 1539466865 INHSYTRAOBOMSO-DLBZAZTESA-N 432.525 -0.078 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C)C1=O 1596831430 NNQHWTIKLMDGCB-QWQRMKEZSA-N 439.542 -0.315 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)[C@@H](C)C1 1705936457 REFQBXPWYMJJBG-UONOGXRCSA-N 445.567 -0.552 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCOCCN(C)C)[C@H]1CCS(=O)(=O)C1 1748815002 MRWYEUGZSYBPJY-HOTGVXAUSA-N 438.554 -0.566 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1760554667 JOWGKESLIZSZSM-CVEARBPZSA-N 427.527 -0.276 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)[C@H](C)C1 508915690 YFFJEDXLBNKJQJ-HZPDHXFCSA-N 428.559 -0.046 30 10 IBEE CCOCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1297491492 OGUHRHHXODLODH-LSDHHAIUSA-N 428.515 -0.234 30 10 IBEE CN(CCO)S(=O)(=O)c1ccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc1 1472036649 XXBHXTSMCZUAPN-YOEHRIQHSA-N 427.504 -0.690 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)CCOC)cc2)CC1 1562624862 YRAGSPNYZQQTRO-UHFFFAOYSA-N 444.535 -0.276 30 10 IBEE CN1CCN(Cc2ccccc2)[C@H](CNC(=O)NCCn2cc(C#N)c(O)nc2=O)C1 1565144044 YZPASCNKAMYFDK-GOSISDBHSA-N 425.493 -0.064 30 10 IBEE CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1646439791 RYCORUAQSPMIEF-UGSOOPFHSA-N 436.515 -0.022 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2conc2COC)CC1 1722432439 XRKQHUZQUNNHFX-AWEZNQCLSA-N 437.526 -0.174 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(NC(C)=O)CC1 1760515852 GXPYFMDHHPTSFL-LBPRGKRZSA-N 427.531 -0.705 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCOC2(CCOCC2)C1 1760521753 CFFDGYUTIIYHIP-HNNXBMFYSA-N 439.538 -0.132 30 10 IBEE COCCNS(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)cc1 749643199 BLYLSEUMEIGUAL-INIZCTEOSA-N 435.506 -0.251 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCSC3(CC(C(=O)OC)C3)C2)CC1 1251473287 VJRZKZYBWUZZGM-CSLYMUCUSA-N 444.579 -0.001 30 10 IBEE C#CCN1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C(N)=O)CC1 1307270638 AOHPAZQQDRRBAB-UHFFFAOYSA-N 434.518 -0.274 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCc1n[nH]c(C)n1)[C@H]1CCS(=O)(=O)C1 1507639472 KMMFOIYDRWIGRF-HNNXBMFYSA-N 446.537 -0.304 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCS(=O)(=O)[C@@H]2COCC[C@@H]21 1556961081 XVOPICTXAHGBOX-GOEBONIOSA-N 441.531 -0.080 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)CC1 1588199347 MYMYVJWUYSXVMS-ZDUSSCGKSA-N 448.954 -0.381 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1690109439 RGZZFJPBGWRVRH-SFHVURJKSA-N 443.552 -0.236 30 10 IBEE CN1CCN(CC#CCOC2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)CC2)CC1 1889812270 MTUXQIHGNXQBJU-UHFFFAOYSA-N 440.610 -0.084 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)CC1 1302921615 MTGSLNCIBAZJTR-IBGZPJMESA-N 431.518 -0.173 30 10 IBEE Cn1c(=O)[nH]c(N2CCN(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C#N)c1=O 1472835684 HVFUYKLGQQYGRN-UHFFFAOYSA-N 447.496 -0.260 30 10 IBEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1507965768 UXSGFUSLCJVPEX-OWCLPIDISA-N 443.526 -0.235 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1508087764 PWJWVLXAMGILRR-AWEZNQCLSA-N 439.542 -0.608 30 10 IBEE N#C[C@H]1CN(C(=O)c2cc(S(=O)(=O)NCC(N)=O)ccc2Cl)CCN1C1CC1 1557940827 KDVXFTGMYHQMEZ-LBPRGKRZSA-N 425.898 -0.084 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNS(=O)(=O)c2ccc(C)s2)CC1 1680603621 TVUZESQEYUZXMA-UHFFFAOYSA-N 449.580 -0.870 30 10 IBEE C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCN1CCC[C@H]1C(=O)N(C)C 1705541841 SSIWQLPINGPUGV-CVEARBPZSA-N 439.586 -0.100 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCS(=O)(=O)N(C)C)CC1 1740689961 LFWMAMPOYRDANJ-UHFFFAOYSA-N 446.537 -0.428 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C)n(C)c1=O 1748790647 KFAIRAYDRIITTG-MRXNPFEDSA-N 434.522 -0.264 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C[C@H]2CCCO2)c1=O 512719605 DIHIHZSLBKTNNP-MRXNPFEDSA-N 443.529 -0.333 30 10 IBEE CCOCCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2cnn3ccccc23)c1=O 729669052 IAAAPSMBLOCQEP-UHFFFAOYSA-N 441.513 -0.140 30 10 IBEE CC(=O)NCC(=O)N1CCc2cc(C(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)ccc21 1134429113 OKWQGJFVAGVWPR-OXJNMPFZSA-N 430.486 -0.278 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1300630822 GTTWIQXCFSRTDI-HNNXBMFYSA-N 426.543 -0.061 30 10 IBEE C#C[C@@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 1559899590 LINBOYAVSWKNJW-MRXNPFEDSA-N 437.518 -0.129 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](CN2CCN(C)CC2)c2ccccc2)CC1 1678223046 RIWJGWJHMSZDOV-FQEVSTJZSA-N 448.593 -0.230 30 10 IBEE C=CC1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1740833176 MPORHMOQZXNJGU-CXAGYDPISA-N 447.583 -0.160 30 10 IBEE C=CCN(C[C@H]1CCC(=O)N(C(=O)C2CN(S(C)(=O)=O)C2)C1)[C@H]1CCN(C)C1=O 1857050951 SJYVZYBJVVSTFD-ZBFHGGJFSA-N 426.539 -0.638 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CNC(=O)[C@H]2c3ccccc3C(=O)N2C2CC2)CC1 518637956 HBINYJHNVPBFFF-OAQYLSRUSA-N 439.516 -0.092 30 10 IBEE C#CCNS(=O)(=O)N1CCN(CCC(=O)Nc2ccccc2C(=O)NC2CC2)CC1 1307649247 BJCVKXILQCJABW-UHFFFAOYSA-N 433.534 -0.007 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCO[C@H](c2nnc(C)o2)C1 1508095871 YATPIWQBQKVSIH-AWEZNQCLSA-N 430.469 -0.028 30 10 IBEE C#CCN(c1nnc(C(C)(C)C)n1C[C@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1539203742 UIMRCMZJMRVZGF-KBXCAEBGSA-N 444.579 -0.248 30 10 IBEE CCN1C(=O)[C@H]2CN(c3nnc(C)n3CCN/C(O)=C3\N=CC=CC3=O)CCN2C1=O 1547605366 NSQMZYDYCBMNHV-UWZWCOGJSA-N 428.453 -0.414 30 10 IBEE CC[S@@](=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1552414788 DEKDFWYKCOKLJQ-RKXCMPKHSA-N 441.517 -0.268 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ncccn2)CC1 1690723681 YFMIUDKZPSWSOZ-HNNXBMFYSA-N 446.537 -0.053 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H]2OC(=O)O[C@H]2C1 1705903086 PSSGHNTWOHLJTB-AGIUHOORSA-N 425.467 -0.404 30 10 IBEE C=CCN([C@H]1CCCN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1=O)[C@@H]1CCN(C)C1=O 1853789815 OQFSJWMUQSGQSO-DLBZAZTESA-N 440.566 -0.106 30 10 IBEE C=CCN([C@H]1CCCCN(C(=O)C2CN(S(C)(=O)=O)C2)C1=O)[C@@H]1CCN(C)C1=O 1854140832 XCRMSTVQJALQBR-JKSUJKDBSA-N 426.539 -0.496 30 10 IBEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865726433 XESHFVFLLMSDMN-HNNXBMFYSA-N 440.456 -0.454 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)CC1 1136632869 QPLGBIHQEHHUNR-QUCCMNQESA-N 444.507 -0.386 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2ncccn2)CC1 1301501469 XLJQCTIPYPIOAW-OAHLLOKOSA-N 446.537 -0.401 30 10 IBEE Cc1nnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1511882950 IENKYVVGBPQFTG-FWSRSQSESA-N 429.481 -0.059 30 10 IBEE CCS(=O)(=O)NCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1 1516850739 HJXSCNZRSAWTSG-CQSZACIVSA-N 430.556 -0.141 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCO[C@@H](CNC(C)=O)C1 1540897836 UAHUYUNONVFIBC-HNNXBMFYSA-N 442.542 -0.642 30 10 IBEE Cc1ccc(C(=O)N2CCN(S(=O)(=O)NC(C)C)CC2)cc1S(=O)(=O)NCC#N 1626230301 LEHQXGOXUMFVLR-UHFFFAOYSA-N 443.551 -0.203 30 10 IBEE C#CCSCCn1c(C(=O)N2CCCC2)nnc1N1CCN(S(C)(=O)=O)CC1 1690154732 XZNNNBHSGPJTNL-UHFFFAOYSA-N 426.568 -0.038 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cnn(C)c2)CC1 1722438334 WBPSUZYIFKUQRY-KRWDZBQOSA-N 448.553 -0.852 30 10 IBEE C=CCNC(=O)Cn1c(-c2sc(N3CCOCC3)nc2C)nnc1N1CCNC(=O)C1 1722688475 CROSMYMVWQFBMP-UHFFFAOYSA-N 446.537 -0.215 30 10 IBEE C#CCN(CC#C)c1nnc(-c2csc(N3CCOCC3)n2)n1CCS(=O)(=O)NC 1748841289 XSNAPZFWYDEYMY-UHFFFAOYSA-N 449.562 -0.140 30 10 IBEE CCn1c(=C(C#N)C(=O)NCCOC)sc(=Cc2c(Br)cnn2C)c1=O 447269379 AWFZSULOQKGSKX-UHFFFAOYSA-N 440.323 -0.309 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC)c(C)c2)CC1 480311968 VGYKMSNKRJQIJL-UHFFFAOYSA-N 430.552 -0.488 30 10 IBEE N#CC(C(=O)N1CCCC1)=c1sc(=Cc2ccnn2-c2ccccc2)c(=O)n1CC(N)=O 556083267 RSPHIKLCSQETGM-UHFFFAOYSA-N 448.508 -0.294 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)C2CN(C(=O)OCc3ccccc3)C2)CC1 735497814 DPNNAYCRRPALOJ-UHFFFAOYSA-N 434.518 -0.296 30 10 IBEE C#C[C@@H]1COCCN1CC(=O)N(CCOC)c1c(O)nc(=O)n(Cc2ccccc2)c1N 1460224005 UIZIKSKOAMTBSD-QGZVFWFLSA-N 441.488 -0.107 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC 1587641348 ZLUKOTWTNWGNGT-UONOGXRCSA-N 433.556 -0.496 30 10 IBEE CN1CCC(CNC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)(N2CCOCC2)CC1 1681991370 ZVQOKYALNQKMSC-WMZOPIPTSA-N 425.555 -0.637 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCCOC3)n2CCOCCS(C)(=O)=O)CC1 1760259185 HHAVGSVMGILIAF-QGZVFWFLSA-N 425.555 -0.012 30 10 IBEE C=CCNC(=O)CN1CCN([C@@H](C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)CC1 27903007 WSKREMQXHCIJIG-CVEARBPZSA-N 437.566 -0.181 30 10 IBEE CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N)c4C[C@H]3C[C@@H]12 101497041 KUCXSQAEZLTFDE-UVPAEMEASA-N 429.429 -0.454 30 10 IBEE in-vitro COc1c(C)cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CC(N)=O)c2=O)cc1C 524281438 XEHYFAAARPMORE-UHFFFAOYSA-N 426.498 -0.198 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1-c1ccccc1C#N 743726847 VTHVPBKVDVMQDI-UHFFFAOYSA-N 434.481 -0.137 30 10 IBEE N#C[C@@]12CN(C(=O)CCC/N=C3/NS(=O)(=O)c4ccccc43)C[C@H]1CS(=O)(=O)C2 1156669485 CJHDEUWFTGWAJT-UGSOOPFHSA-N 436.515 -0.098 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)C 1507653795 RHIFOAKKBTXLLN-INIZCTEOSA-N 436.538 -0.402 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)CC1 1539446315 BJBSGOGQFBDYTQ-SFHVURJKSA-N 444.561 -0.009 30 10 IBEE COCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1555724478 BTEFWUNYVOFEJS-RHSMWYFYSA-N 446.505 -0.284 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(CN3C(=O)CNC3=O)cc2)CC1 1637855753 YMKBGMSJNFAZLM-UHFFFAOYSA-N 448.505 -0.967 30 10 IBEE N#C[C@]12CN(C(=O)NC[C@@H]3CS(=O)(=O)c4ccccc4O3)C[C@H]1CS(=O)(=O)C2 1682200856 RULFGYSPPVZCEV-OGHNNQOOSA-N 425.488 -0.199 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1705494670 DGKQRVCWGKAKAK-UONOGXRCSA-N 448.571 -0.992 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N(C)CC(=O)N1CCOCC1 1740992269 NRVWHVHFONIRPC-OAHLLOKOSA-N 427.527 -0.322 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)CC1 27560325 CHPMEALENLXJTM-OAHLLOKOSA-N 435.550 -0.469 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C)cn2)c(=O)n1CCN1CCOCC1 474362107 HLPDQRMRQLHQFQ-UHFFFAOYSA-N 441.557 -0.025 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CCS(C)(=O)=O)C1CC1 809918709 LOZDHOBJPARNJO-AWEZNQCLSA-N 433.556 -0.190 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCN1CCCO 1539178323 GUQNUGBYRDZYIP-DLBZAZTESA-N 440.570 -0.473 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ncn(C)n1 1539325273 FEGKYYAQMGKRSC-HNNXBMFYSA-N 432.510 -0.749 30 10 IBEE C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC([C@H]2NC(=O)N(C)C2=O)CC1 1540853901 VGTPUYAFPCNEHL-DGCLKSJQSA-N 425.515 -0.159 30 10 IBEE N#Cc1ccc(CN2CC[C@@H](NC(=O)NC[C@]34COCCN3C(=O)COC4)C2=O)cc1 1634919119 UAJAWXPOZYDLCY-DYESRHJHSA-N 427.461 -0.414 30 10 IBEE COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CN3CC(O)(CC#N)C3)CC2)c1 1642833440 AGFKXLIVVZHKRR-UHFFFAOYSA-N 438.506 -0.503 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCn2ccnn2)CC1 1749010820 XLRROXVECQLUMW-INIZCTEOSA-N 425.497 -0.123 30 10 IBEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@H]12 105005293 OFVLGDICTFRJMM-VMPSYNLOSA-N 444.440 -0.214 30 10 IBEE COc1ccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1OC 254839262 VXUKDVBPBWVORY-OYUZRVEBSA-N 445.436 -0.517 30 10 IBEE C[C@H]1CC[C@H](C(N)=O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 503524668 ZAVOGQBPRVBLPH-RDJZCZTQSA-N 433.534 -0.023 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1286793444 FEERVQPWLUXRMK-OAHLLOKOSA-N 433.513 -0.395 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2cccc(OCC(N)=O)c2)CC1 1507723743 SNHKRYDPWPYBCQ-SFHVURJKSA-N 437.504 -0.103 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(NC(C)=O)cc3)C2)CC1 1623498927 JOMVLFZULYCJHD-QGZVFWFLSA-N 425.489 -0.109 30 10 IBEE O=C1C=CC=N/C1=C(\O)NCCC(=O)N1CCC(C(=O)NCCCN2CCOCC2)CC1 1634229610 PEFJKZBDQGRVJJ-XDOYNYLZSA-N 447.536 -0.020 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](C)Cn2ncc3ccccc3c2=O)CC1 1670693614 OUJIQYSWPHFYTK-HNNXBMFYSA-N 432.506 -0.420 30 10 IBEE C#CCOCCNC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1685865838 QLBHVCIVHDSZBC-UHFFFAOYSA-N 437.522 -0.416 30 10 IBEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1690508775 PILSUHORXKWXCQ-CVEARBPZSA-N 440.526 -0.068 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@@H]1CCOC1 1690671033 NPKAWESVPYWWJN-LSDHHAIUSA-N 442.542 -0.614 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@]2(O)CCO[C@@H]2C)CC1 1705644087 GPKKQHIJLCCEBQ-QVKFZJNVSA-N 432.525 -0.078 30 10 IBEE C=CCNC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N1CC[C@@H](C(N)=O)C1 1740959430 VKQOSWKHOLPHRC-CYBMUJFWSA-N 446.537 -0.148 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H](C)N1CCN(CC)CC1 1760195237 ZJMMXONUOCVGIL-QZTJIDSGSA-N 435.598 -0.013 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C(=O)NC)C1 1760274685 MDNKEGUSKRYDRB-STQMWFEESA-N 430.556 -0.794 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCC[C@@H](N3CCN(S(=O)(=O)C4CC4)CC3)C2=O)CC1=O 1853878183 ONHANEVXOHGLTF-NVXWUHKLSA-N 438.550 -0.352 30 10 IBEE Cn1c(=O)c2c(ncn2CC(=O)NC2CCC(Oc3nccnc3C#N)CC2)n(C)c1=O 585356180 YDCNIJBIDSSSDD-UHFFFAOYSA-N 438.448 -0.398 30 10 IBEE C#CCN(C(=O)c1ccc2c(c1)S(=O)(=O)N(CCOC)C2=O)[C@H]1CCS(=O)(=O)C1 729335208 JUSCFMDIESNKKK-AWEZNQCLSA-N 440.499 -0.260 30 10 IBEE COCCn1c(=C(C#N)C(=O)N[C@H](C)COC)sc(=Cc2cnn3ccccc23)c1=O 729671531 KFQNIFBWVYBKCK-CQSZACIVSA-N 441.513 -0.142 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(C[C@H]3CCCO3)c2=O)cn1 732561127 HUXIHIGLLHWPEM-OAHLLOKOSA-N 431.518 -0.429 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C)n2CCNS(=O)(=O)Cc2ccon2)CC1 1286486713 ATCGJGLONQWXOG-UHFFFAOYSA-N 435.510 -0.340 30 10 IBEE C=C(Cl)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(=O)NC)C1 1286628854 HBCGPRBPNIFBCS-CHWSQXEVSA-N 448.933 -0.685 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@]2(F)CN(C(=O)OC(C)(C)C)CC23COC3)CC1 1297518141 XESQJNMCYHWJSR-NRFANRHFSA-N 438.500 -0.144 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1301587009 WTLKMHGXDXLYFZ-KBPBESRZSA-N 437.526 -0.614 30 10 IBEE Cn1ncc(I)c1CNC(=O)CCn1cc(C#N)c(O)nc1=O 1302874487 WGWSDYOBWOQMDO-UHFFFAOYSA-N 428.190 -0.135 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2ccnc(C)n2)CC1 1359300193 WEJSDVSLTJIRGJ-HNNXBMFYSA-N 425.497 -0.044 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2Cc3nnc(C)n3C[C@@H]2C(=O)N(C)C)c1 1640375848 ZVEQQDNVCQGXPD-MRXNPFEDSA-N 430.490 -0.389 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCC2(CC1)COC(=O)N2 1722728704 XGFNJLUXKCTKPG-ZDUSSCGKSA-N 438.510 -0.091 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CC2(O)CCS(=O)(=O)CC2)C1 1286810173 YUUSRSKLAMWAOP-GJZGRUSLSA-N 439.538 -0.050 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](NC(=O)CC)C1 1301499622 CRXFVUPXOBZKBK-CABCVRRESA-N 438.554 -0.023 30 10 IBEE C#CCSCCn1c(-c2ccc[nH]2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1589047917 NKIZXGRURBFVCI-UHFFFAOYSA-N 426.510 -0.025 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCS(=O)(=O)c2ccc(OC)cc2)CC1 1644282311 ZLAUWKVCMVIMCT-UHFFFAOYSA-N 429.520 -0.529 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N=[S@](C)(=O)C2CCCCC2)CC1 1665179595 QKCWYUDUONCKQU-XMMPIXPASA-N 426.586 -0.253 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCSC1 1705495575 RQLPERHKKQTNAX-ZQIUZPCESA-N 429.568 -0.063 30 10 IBEE O=C(/C=C\c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 261493007 WQCWELFQKXIPCN-GCGUKPHSSA-N 434.397 -0.122 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1286508825 KPBNTPQMCBTUIN-AWEZNQCLSA-N 442.567 -0.696 30 10 IBEE CNS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(CC#N)CC1 1503839770 FMWKWJFYXOHJNQ-AWEZNQCLSA-N 430.556 -0.141 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1508059578 XQMDSOOCRKRJES-KGLIPLIRSA-N 433.556 -0.190 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1587639075 KDNWMJMOKYHGEZ-XJKSGUPXSA-N 447.521 -0.389 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)Cn2nc(Br)c(Br)n2)CC1 1634876642 XUPXBEKCDPZYHF-UHFFFAOYSA-N 448.119 -0.303 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@](C)(O)CN2C(=O)C(C)(C)c3ccccc32)CC1 1636480109 LYBASEUERJQNJD-OAQYLSRUSA-N 448.545 -0.326 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNC(=O)c2cc[nH]n2)CC1 1690124615 OZHFOFYKNZOKCD-OAHLLOKOSA-N 446.537 -0.912 30 10 IBEE CN1CCN(C(=O)c2cnn3c2C[C@H](CNC(=O)CNc2ccc(C#N)cn2)CC3)CC1 552287429 HYCLMQCFRHRNPB-MRXNPFEDSA-N 436.520 0.328 30 10 IBEE C=C(C)CN(CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@]1(O)CCS(=O)(=O)C1 1300901315 XMFAZQPAMCOIET-CZUORRHYSA-N 435.572 -0.160 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC(C)C 1358949364 ZOFWKYOBBBFUGT-CQSZACIVSA-N 448.571 -0.992 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnnn1C 1507773777 WJHGJSASRCXXJL-CRAIPNDOSA-N 434.526 -0.220 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN([C@H](C)C(=O)NC2CC2)CC1 1508084460 BSVYNUFTKUZRPQ-ZBFHGGJFSA-N 444.540 -0.680 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@H]2C[C@H]1CO2 1508130917 JHXMGKDSAAXRAN-RDBSUJKOSA-N 433.556 -0.143 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1539265697 JMQMKAUHXNHDTC-OAHLLOKOSA-N 440.547 -0.807 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(C)CC2)C1=O 1651684745 OOAPVZBARGDJHC-KRWDZBQOSA-N 441.488 -0.535 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2CCOC[C@@H]2C1 1705534543 KQRCSWUHLZSGDM-DLBZAZTESA-N 438.554 -0.455 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1705925582 QVFVQTNZJHJLAF-JKSUJKDBSA-N 439.538 -0.180 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)OC)CC1 1722444779 NUMWYLITBCAAAM-KBPBESRZSA-N 426.543 -0.111 30 10 IBEE Cn1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(=O)n(C)c1=O 25969905 QYYNVBDOEONWQS-VMPITWQZSA-N 443.485 -0.498 30 10 IBEE C#CCN(CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O)[C@H]1CCS(=O)(=O)C1 111192286 ZNHCQCROQUTFAG-INIZCTEOSA-N 444.513 -0.518 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1358891055 YZSZKRJGFNATGU-IAGOWNOFSA-N 440.570 -0.209 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(OC)CCOC1 1359010484 QWMXZHYYQHXTBL-YJBOKZPZSA-N 427.527 -0.124 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCOC1 1507711574 XMWJYAFOFAOGPO-CVEARBPZSA-N 427.527 -0.267 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1NC(=O)CC1(C)C 1588385864 LDBYWESXDKZYNZ-CABCVRRESA-N 438.554 -0.015 30 10 IBEE C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)C1=O 1626656198 UACUWZRVMRJAHC-BKTGTZMESA-N 434.449 -0.011 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@]34COCCN3C(=O)OC4)CC2)cc1 1637846705 JLZAPESXSVZHFM-LJQANCHMSA-N 449.489 -0.205 30 10 IBEE C#CC1(O)CN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C\c2ccccc2)C1 1646381907 LGZNOAIQSVYZKF-HMWXGYMHSA-N 426.516 -0.414 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CS(C)(=O)=O 1689929911 HBKPVTQRLRSQKO-GJZGRUSLSA-N 447.583 -0.106 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1Cc1cnnn1C)[C@H]1CCS(=O)(=O)C1 1689977755 CASRPEQEBUQVKB-AWEZNQCLSA-N 432.510 -0.682 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@]2(O)CCO[C@H]2C)CC1 1705644086 GPKKQHIJLCCEBQ-BTYIYWSLSA-N 432.525 -0.078 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@](C)=O)CC1 1740552645 OPVWLFJMBQKPBS-IVAFGUPBSA-N 429.568 -0.020 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@@H]2C1 1740709455 NSYTYRUKTWSKMH-CHWSQXEVSA-N 427.556 -0.532 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cccnc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740990176 KWQPMKVVRILXNO-HNNXBMFYSA-N 445.505 -0.912 30 10 IBEE C=C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@]2(O)CCN(C)C2)CC1 1760390003 ZCBUHOWQNOVRJM-QFBILLFUSA-N 440.570 -0.166 30 10 IBEE Cc1nnc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1C 509119889 DSUDEBTVZYCVMI-UHFFFAOYSA-N 431.522 -0.040 30 10 IBEE CN1CCC[C@@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@H]3CCCN3C)CC2)CC1 551700141 YJOHMWWMMWWKEM-FGZHOGPDSA-N 444.624 -0.533 30 10 IBEE CN(C)CCNC(=O)C[C@@H]1S/C(=N\CCc2ccccn2)N(Cc2nnn(C)n2)C1=O 783007336 GFRYFGOZFHCMTO-RHNCAKJLSA-N 445.553 -0.284 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2cc(I)nn2C)CC1 1136632757 KJRRQSHSDJRZGJ-UHFFFAOYSA-N 429.262 -0.078 30 10 IBEE C#CCN(c1nnc(Cc2ccccn2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1358965543 XCRFYVXSXQAUIN-NQIIRXRSSA-N 444.561 -0.043 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(C#N)CC3)n2C[C@H]2COCCO2)C1 1519561064 ANVWOAYDJDBETL-JKSUJKDBSA-N 440.526 -0.234 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2csc(I)n2)CC1 1632961217 UMOUFQVHNCGGMT-UHFFFAOYSA-N 440.288 -0.027 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)CC1 1644281424 BMNTWKABLFUWHI-HXUWFJFHSA-N 447.517 -0.626 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](OC)[C@H](OC)C1 1760554765 MCTBNOFZYLCIDZ-KFWWJZLASA-N 448.567 -0.369 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CCN(c3cnn(CCOC)c(=O)c3)C2)CC1 581793616 LEIZKWHZLNZTGQ-QGZVFWFLSA-N 432.525 -0.838 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(OC)c(C(=O)OC)c2OC)CC1 771749920 DBGFZNVZXOYVSB-UHFFFAOYSA-N 439.490 -0.454 30 10 IBEE C[C@@H](C(=O)NC[C@@H]1CCn2ncc(C(=O)N3CCN(C)CC3)c2C1)n1cnc(C#N)n1 1322487579 IWMGKKRDCINUIG-LSDHHAIUSA-N 425.497 -0.326 30 10 IBEE C#Cc1cccc(NC(=O)CN(C)c2nnc([C@@H]3CCC(=O)N3)n2Cc2nnn(C)n2)c1 1358902692 WQGIPHWJTAOCDD-HNNXBMFYSA-N 434.464 -0.143 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CC(=O)N2CCOCC2)CC1 1539480936 GXADNHKVSAILKX-QGZVFWFLSA-N 430.509 -0.393 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CSc2ccc(S(N)(=O)=O)cc2)CC1 1650848650 CJSATCHWCMYGEV-UHFFFAOYSA-N 432.549 -0.962 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCNS(C)(=O)=O)C1 1740982155 RYKCFJLDASEGSK-HUUCEWRRSA-N 447.583 -0.099 30 10 IBEE CC(=O)NCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N 1741116585 NIUYMCPADJBVHY-ZFWWWQNUSA-N 427.531 -0.124 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 558042652 HFAAEMIGJDQJIY-DZGCQCFKSA-N 443.551 -0.388 30 10 IBEE C=CCN(CC=C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1 1286758504 OXXVPLONTOJDOY-MAUKXSAKSA-N 427.527 -0.059 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](OCCOC)C1 1540871460 MDPIYJCREQVODN-HUUCEWRRSA-N 427.527 -0.276 30 10 IBEE Cn1nncc1C1(O)CN(C(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1 1650905456 CHVLSTMSYUPIJJ-UHFFFAOYSA-N 430.490 -0.183 30 10 IBEE C#CCN(c1nnc(C2CC2)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1705566434 OIAYXVCXCIBKND-YOEHRIQHSA-N 428.536 -0.668 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCCC(=O)NC 1748751077 BOMOJPWTROAFNU-HNNXBMFYSA-N 426.543 -0.013 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCSC2)CC1 1286470801 CICNJLOQHICLSH-WMLDXEAASA-N 428.584 -0.489 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[C@@H]2COCCO2)CC1 1286472926 XKMZCBPDLRKSFK-HZPDHXFCSA-N 426.543 -0.551 30 10 IBEE C#CCSCCn1c(Cc2ccncc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286508025 NVZYHBKULSFCMD-MRXNPFEDSA-N 425.518 -0.223 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[C@H]1COCCO1)[C@H]1CCS(=O)(=O)C1 1358962078 JVWXBQJVOIDSIJ-JYJNAYRXSA-N 437.522 -0.339 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(CS(C)(=O)=O)c(F)c2)CC1 1659826382 UNKPBSCIDIZLLH-UHFFFAOYSA-N 432.499 -0.013 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)NC[C@H]2C1 1705928411 PYIQVOQDFQZRJU-ZDUSSCGKSA-N 425.515 -0.769 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2nccc(OC)n2)CC1 1749671186 ZTFBOMVCAHUOBN-CQSZACIVSA-N 441.496 -0.343 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1761362656 GEYZVJUZVWPIPT-KGLIPLIRSA-N 430.556 -0.046 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@H](C2OCCO2)C1 2282326746 XKESYWCFYHPYOB-LBPRGKRZSA-N 428.320 -0.112 30 10 IBEE N#Cc1cccnc1N1CCN(C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 789890250 XCQIRUIZRSMISO-HNNXBMFYSA-N 430.490 -0.233 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1301587011 WTLKMHGXDXLYFZ-KGLIPLIRSA-N 437.526 -0.614 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 1455114575 FBUSNJAKWLYDHI-UHFFFAOYSA-N 439.519 -0.896 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC1(O)CCOCC1)[C@H]1CCS(=O)(=O)C1 1507634281 YICCYVKPCPJBHK-GJZGRUSLSA-N 437.522 -0.603 30 10 IBEE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@H]2CCOC2)n1CCN/C(O)=C1/N=CC=CC1=O 1511975392 XFDLPWFZHZLHHO-OFXSGMSSSA-N 429.481 -0.025 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1540897932 VYBUFCFEARLGRS-CQSZACIVSA-N 437.526 -0.671 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1595543977 CXDVSWGZQDBPRJ-DLBZAZTESA-N 431.541 -0.173 30 10 IBEE C#CCN(c1nnc(CC)n1C[C@H]1CCCN1S(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1740626691 VXLIASOWSSITFQ-HUUCEWRRSA-N 429.568 -0.109 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1748991087 PVZNRIXDSZSKJF-ZJYNUGOYSA-N 438.492 -0.489 30 10 IBEE C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1286770962 PINNMIGTQLUDPX-CQSZACIVSA-N 427.531 -0.352 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N(C)CC 1690104491 YHHDCNCQVOYTFR-OAHLLOKOSA-N 442.542 -0.825 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1740627348 PQCHHCIJYUWOSE-CABCVRRESA-N 444.579 -0.032 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1740985818 MHXTVJMJPKNHOX-ZDUSSCGKSA-N 433.556 -0.360 30 10 IBEE Cn1c(N)c(C(=O)COC(=O)C2CCN(C=CC(=O)C(F)(F)F)CC2)c(=O)n(C)c1=O 2040424579 CFMWHPOJARHLFG-UHFFFAOYSA-N 446.382 -0.251 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)CCCC)CC2)CC1 1643372239 CAEVHJYJXAJTJH-UHFFFAOYSA-N 434.584 -0.560 30 10 IBEE C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1cccc(S(=O)(=O)NC)c1 1705541537 MFANUSZMHFFLAS-CYBMUJFWSA-N 440.551 -0.086 30 10 IBEE CS(=O)(=O)NCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1 1712713391 YZKSZBZNROVKET-AWEZNQCLSA-N 430.556 -0.141 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1761362658 GEYZVJUZVWPIPT-ZIAGYGMSSA-N 430.556 -0.046 30 10 IBEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cn(C)c(=O)n(C)c3=O)CC2)CC1 1889343992 JJZICRUUWKBPHW-UHFFFAOYSA-N 445.564 -0.265 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 28007125 DCUXETNKBIYPCK-UHFFFAOYSA-N 434.518 -0.785 30 10 IBEE C#CCN(C(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)[C@@H]1CCS(=O)(=O)C1 729330996 LDQAZEFSDVIISZ-CQSZACIVSA-N 446.572 -0.040 30 10 IBEE C#CCNS(=O)(=O)N1CCN(CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1 795976437 OPXUSYZIDXOWAO-UHFFFAOYSA-N 443.570 -0.459 30 10 IBEE C/N=C(/NCCN1CCOCC1)NCc1ccc(S(=O)(=O)N2CCOCC2)s1 849070488 PKKLLTMKGJTOPQ-UHFFFAOYSA-N 431.584 -0.234 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC[C@H]2COCCO2)CC1 1286472924 XKMZCBPDLRKSFK-CVEARBPZSA-N 426.543 -0.551 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(C)(C)O)CC1 1539468057 ADNUIRVXWWJHGD-CYBMUJFWSA-N 426.543 -0.375 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H]1CCCO1 1540871095 DLEQTGMUFAOGBD-HUUCEWRRSA-N 442.542 -0.472 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C[C@H]2CC3(CN(C(=O)OC(C)(C)C)C3)C(=O)O2)CC1 1653160657 QIWLCQGCVLGURN-OAHLLOKOSA-N 442.538 -0.376 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@@H]2CCCO2)C1 1731013314 CAZONWCHHXXOEC-KKUMJFAQSA-N 426.499 -0.481 30 10 IBEE CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O 1848436851 HLVPIMVSSMJFPS-LJBMIWGBSA-N 426.462 -0.492 30 10 IBEE C=CCOC[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)OC 435933897 HAJHBNRNPDBNGL-QXSJWSMHSA-N 430.523 -0.044 30 10 IBEE Cc1nc(O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1 512767323 QBIZUVCKDBRGDB-UHFFFAOYSA-N 437.522 -0.070 30 10 IBEE C#CCNS(=O)(=O)N1CCN(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)CC1 761025462 UMGNHZUIRXIYDC-UHFFFAOYSA-N 447.561 -0.507 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc3c(c2)CCC3)c(=O)n1CCN1CCOCC1 1319175527 IRYFYJSGFDPAMD-UHFFFAOYSA-N 438.553 -0.020 30 10 IBEE C#CCN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 1340927494 FDXFVQSFCTZJRC-QGZVFWFLSA-N 439.559 -0.358 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)CC1 1464934872 KQFPHVZGCDKYQE-UHFFFAOYSA-N 441.535 -0.256 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H](C)N2CCN(C(=O)OC(C)(C)C)CC2=O)CC1 1556504294 RDUYMXCRJFYSHX-INIZCTEOSA-N 435.525 -0.652 30 10 IBEE CS(C)(=O)=NS(=O)(=O)N1CCN(CCS(=O)(=O)c2cccc(C#N)c2)CC1 1643093751 GJOWVJBLYWCQEA-UHFFFAOYSA-N 434.565 -0.078 30 10 IBEE C#CCN(c1nnc(COCC)n1CCS(=O)(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1740626387 ASJKMHMSBZVWBS-AWEZNQCLSA-N 433.556 -0.667 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)CC1 680518352 ZLDMYXOQHAUJGE-UHFFFAOYSA-N 439.538 -0.894 30 10 IBEE C[C@@]1(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)CCS(=O)(=O)N1 1290637568 SDUOQQZSJDBZMM-KRWDZBQOSA-N 426.520 -0.137 30 10 IBEE C#CCN(CCOC)c1nnc(CN2CCCC2=O)n1C[C@H]1CCN(S(C)(=O)=O)C1 1300675644 UWKOAHPZHWNNHR-INIZCTEOSA-N 438.554 -0.232 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1540201131 NZVLWSGVZGCDCJ-JKSUJKDBSA-N 445.542 -0.335 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](N2CCCC2=O)C1 1722698576 IDFUTZIVCMLPLZ-CABCVRRESA-N 436.538 -0.317 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1740900078 LGTIXZLXOYWLPE-KBPBESRZSA-N 433.556 -0.332 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1749630074 ONGXBLGXSOETBF-MCIONIFRSA-N 429.499 -0.843 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](N2CCOCC2)C(F)(F)F)CC1 1772520286 XLKIYAQOYIEJIX-CYBMUJFWSA-N 427.449 -0.956 30 10 IBEE CC(C)(C)OC(=O)N1CC(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)n[nH]2)(C(N)=O)C1 2255827148 VPNOLRAWYZBTNK-UHFFFAOYSA-N 435.290 -0.087 30 10 IBEE COC(=O)[C@@]1(N2CCN(C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)CC2)CCOC1 1167322454 ZNMNYPUHJCIJTN-HXUWFJFHSA-N 435.502 -0.051 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC(C)(C)[C@@H]2COCC23OCCO3)CC1 1229906674 SFOJVPSJKZQMDS-HNNXBMFYSA-N 430.527 -0.803 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(NS(=O)(=O)CC)CC1 1286785617 HGGPHBWPSWEVPV-CQSZACIVSA-N 439.542 -0.561 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)CC1 1297515867 BXEMRYVAWJMYIJ-MJGOQNOKSA-N 430.480 -0.776 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1359300691 IMVDPYWZNRQDTF-STQMWFEESA-N 431.540 -0.894 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCC(NS(=O)(=O)CC)CC1 1705903264 RYYZNQHYMZVVNE-CQSZACIVSA-N 426.543 -0.008 30 10 IBEE CC(=O)NCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N 1741116584 NIUYMCPADJBVHY-UKRRQHHQSA-N 427.531 -0.124 30 10 IBEE CCN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N 1745885766 AAAMLHGXMURVSP-KBPBESRZSA-N 427.531 -0.172 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2cscn2)c(=O)n1CCN1CCOCC1 497581090 SXKGWVGSWHQBAC-UHFFFAOYSA-N 431.543 -0.496 30 10 IBEE C#CCN(C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@@H]1CCS(=O)(=O)C1 729331339 BPSDJTAHKHARIV-OAHLLOKOSA-N 439.515 -0.930 30 10 IBEE O=C1C=CC=N/C1=C(/O)NCCNC(=O)c1ccccc1S(=O)(=O)N1CCOCC1 1116025276 HGZNPBWUELJGCZ-HTXNQAPBSA-N 434.474 -0.036 30 10 IBEE N#Cc1ccsc1NC(=O)CN1CCN(CC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 1191753098 DGRCXPMLKUNYIK-AWEZNQCLSA-N 425.536 -0.521 30 10 IBEE C=CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCN(C)C1)C1CC1 1286737203 KYOUKMWJOFFUPA-VQIMIIECSA-N 440.570 -0.168 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC[C@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1358962080 JVWXBQJVOIDSIJ-PMPSAXMXSA-N 437.522 -0.339 30 10 IBEE CC(=O)NCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1 1508393234 CWMWJJWQEJCODE-MRXNPFEDSA-N 439.542 -0.123 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](C)[C@@H](F)C1 1595551588 SBSNUFYMDXHQSW-HZSPNIEDSA-N 430.506 -0.293 30 10 IBEE CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCS(=O)(=O)N(C)C)CCO1 1618688504 BCVWWKOFKOTLGN-INIZCTEOSA-N 447.521 -0.341 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC[S@@](=O)CC)[C@@H]1CCS(=O)(=O)C1 1705559393 ZYGVNCQOEAPAGQ-ASHKIFAZSA-N 429.568 -0.188 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCOC1 1705598065 APDDGWUUCVBNLM-VQIMIIECSA-N 437.522 -0.775 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NCCC 1740671578 KFULWCICFHCYDD-HNNXBMFYSA-N 426.543 -0.013 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)CCCN2CCOCC2)CC1 463344668 JQVCYDKTSJKNLA-UHFFFAOYSA-N 442.563 -0.083 30 10 IBEE C#CCN(C(=O)c1ccc(S(=O)(=O)CC(=O)N(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 1116126907 QLBLUSKMMWMYDH-OAHLLOKOSA-N 426.516 -0.189 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCNC(=O)c2cc[nH]n2)CC1 1286471866 ATUAMFHDWKUUOW-OAQYLSRUSA-N 442.524 -0.162 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1303639727 GFQPKVOTHVXJHS-RRFJBIMHSA-N 428.515 -0.235 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCc2n[nH]c(C)n2)CC1 1539477611 SHJIXCQNOLERNA-HNNXBMFYSA-N 425.497 -0.136 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@@H]2CCCC[C@@H]21 1749650855 IGSNJDIVHBCQTG-MJBXVCDLSA-N 439.542 -0.562 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H]2NC(=O)CC2(C)C)CC1 1760260754 ASTDJDNMRRAXEH-JKSUJKDBSA-N 434.566 -0.150 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3N3CCOCC3)cc2C1=O 502719458 BOXZAQGRGVPFMJ-SJORKVTESA-N 433.486 -0.304 30 10 IBEE C[C@@H](C(=O)OCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1)n1cnc(C#N)n1 798744718 BAOATBRTWUFKSC-HNNXBMFYSA-N 446.489 -0.072 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)CC1 1175514925 KOAWNPRUEOFDOB-OAHLLOKOSA-N 442.563 -0.348 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCSC3(CC(C(=O)OC)C3)C2)CC1 1251473288 VJRZKZYBWUZZGM-SWKXRBFHSA-N 444.579 -0.001 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2nncn2C)CC1 1286485167 DIWAJMYINCVDKR-UHFFFAOYSA-N 425.497 -0.343 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)C[C@H]1CCN(C(C)=O)C1 1301499610 CRQBOBHZJXUPDT-CVEARBPZSA-N 438.554 -0.213 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1359024858 XCNMEKBCNNGSCX-OAHLLOKOSA-N 445.567 -0.698 30 10 IBEE CN1CCN(c2nnc([C@H]3CCCOC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1=O 1554362751 QOVNOCLJGXRIMT-STGLLQLASA-N 429.481 -0.023 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(Cc3ccc(OC)cc3)C2=O)CC1 1564045731 PZKIHPZEHPMUPT-SFHVURJKSA-N 449.533 -0.409 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)(C)C 1722351092 GONABHGLDGRKIH-AWEZNQCLSA-N 426.543 -0.157 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1722361406 MYAMXLVOHQSMDB-CYBMUJFWSA-N 426.524 -0.551 30 10 IBEE N#CC(C(=O)[C@@H]1CCCOC1)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(N)=O 794622356 AGYBOBWPGXEPNL-CYBMUJFWSA-N 437.481 -0.458 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H]3[C@@](C(F)(F)F)(CCCS3(=O)=O)C2)C1=O 1289631567 JHNYUTVEFJPAQJ-MEBBXXQBSA-N 437.396 -0.069 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1300538070 NCIFXYNQRMWZAH-HNNXBMFYSA-N 428.536 -0.686 30 10 IBEE C#CCSCCn1c([C@@H](C)OCCOC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1300740649 ABVGABOJJNVEDS-HUUCEWRRSA-N 436.538 -0.485 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nccn3c(Br)cnc23)CC1 1650846009 FQYTUYXKPSBLAH-UHFFFAOYSA-N 427.284 -0.283 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccccc2N(C)S(C)(=O)=O)CC1 1669371389 PPFAYMFBOOBQCW-UHFFFAOYSA-N 429.524 -0.301 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2ccccc2S(=O)(=O)CC)CC1 1685120997 SYAHZVQVZPSZIC-UHFFFAOYSA-N 442.563 -0.183 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1690206675 WZKAIHREXFBOOF-WMLDXEAASA-N 445.567 -0.352 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1CCC[C@@H]1NC(=O)NC1=O)[C@@H]1CCS(=O)(=O)C1 1722372510 YATGSNNKQUPZQL-CABCVRRESA-N 434.522 -0.155 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCc2nn(C)c(=O)cc2C1 1740991249 RPKSCZZOBBEDHR-HNNXBMFYSA-N 447.521 -0.514 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(C(=O)COc3ccccc3)C2)CC1 1772520295 GNKZHDHEIOATDG-QGZVFWFLSA-N 449.533 -0.539 30 10 IBEE C=CCN(C[C@@H]1CC(=O)N(C(=O)C2CCN(S(C)(=O)=O)CC2)C1)[C@H]1CCN(C)C1=O 1857285406 UFADTZMHWBXWES-RDJZCZTQSA-N 440.566 -0.248 30 10 IBEE CC(C)NC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1CC(=O)N(C)C 729669050 HZKWPDKTFLFTQI-UHFFFAOYSA-N 438.513 -0.327 30 10 IBEE COc1ccc(CNC(=O)C(=O)NCCS(=O)(=O)N2CCSCC2)cc1C#N 804868898 GUMBGHMIGKCTJO-UHFFFAOYSA-N 426.520 -0.322 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)CC1 1175514788 IOOAWMYPTFAHQD-YCPHGPKFSA-N 429.568 -0.676 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@H]1CC[C@H](CO)O1)[C@@H]1CCS(=O)(=O)C1 1358954905 AGIKBVUVNPHFIV-OWCLPIDISA-N 439.538 -0.417 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNC(=O)c2cnc(Cl)c(Cl)c2)CC1 1471451697 WXSOTZOJJISWFO-UHFFFAOYSA-N 434.305 -0.270 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@H]2CCCCN(CC(=O)OC(C)(C)C)C2=O)C1=O 1536360710 FPWGUTMNVDGSSG-ZDUSSCGKSA-N 436.465 -0.198 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1539266208 NOAVLWQKPVCVLR-HZPDHXFCSA-N 439.563 -0.466 30 10 IBEE C#CC[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1)C(=O)OC 1556971478 ZKRHKMHMPCBSGY-CABCVRRESA-N 430.504 -0.551 30 10 IBEE C#CCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1689937376 XWUKWUSPLBUOKX-UHFFFAOYSA-N 426.485 -0.851 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCCN(C)S(=O)(=O)c2cccs2)CC1 435788452 FCHJJNMAHDOUIE-UHFFFAOYSA-N 429.568 -0.002 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](COC)C1 1286820173 GOOBVVBAAXXDNF-GJZGRUSLSA-N 448.567 -0.367 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCCS(C)(=O)=O)CC1 1359035920 IJPBOADMTYRGHR-OAHLLOKOSA-N 429.568 -0.630 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@H]3CCCOC3)n2CC2(O)CCS(=O)(=O)CC2)CCO1 1505322090 IKSCOYMRNXVUFR-LSDHHAIUSA-N 425.511 -0.159 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CC(=O)N(CCOC)C1 1286272303 AYANQLDMVGPHBL-KKUMJFAQSA-N 426.543 -0.159 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(NS(=O)(=O)CC)CC1 1286785616 HGGPHBWPSWEVPV-AWEZNQCLSA-N 439.542 -0.561 30 10 IBEE C[C@H](C(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)N1CCN(C(=O)OC(C)(C)C)CC1=O 1439796651 NMMIFNVAIFGXJO-BIENJYKASA-N 440.522 -0.149 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2cn[nH]c2)CC1 1539468258 CGYBGDMGYXXUTB-CQSZACIVSA-N 448.553 -0.180 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)CCN1CCOCC1 1595789572 WXTDHQPMOJMISQ-HNNXBMFYSA-N 426.543 -0.402 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2CCOC[C@H]2C1 1690155642 MAWXLVNCAAWWHZ-HUUCEWRRSA-N 428.584 -0.225 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CC(=O)N2CCOCC2)CC1 1705635462 ZJCBZXJZEMGRJS-OAQYLSRUSA-N 432.525 -0.456 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCOC[C@H]1C 1740685660 JLWRJFFQWSGKKB-SJORKVTESA-N 425.555 -0.013 30 10 IBEE CC(=O)NCCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1750030377 KCBICJCDODPXCA-QGZVFWFLSA-N 436.476 -0.510 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)[C@@H](C)CS(C)(=O)=O 1760553450 CSPIZHLGTFJCCD-STQMWFEESA-N 433.556 -0.301 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@H](C[C@H]3COCC(=O)N3)c3ccccc32)C1=O 582082213 BIUGDVISUNHNER-KBPBESRZSA-N 426.429 -0.001 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cccc(OC)c2F)c(=O)n1CCN1CCOCC1 619695365 XQQBUPXSOWCDEX-UHFFFAOYSA-N 446.504 -0.361 30 10 IBEE N#C[C@]12CN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C[C@H]1CS(=O)(=O)C2 1134645750 UHHULGITAZDKCI-MAUKXSAKSA-N 439.515 -0.282 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2COCCN2C(=O)OC(C)(C)C)CC1 1234283408 NAGJJYPOVDAZEE-HNNXBMFYSA-N 445.542 -0.583 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H]1c1nncn1C 1540863338 UNOKJMWUZFCATG-OLZOCXBDSA-N 437.530 -0.340 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(CNS(C)(=O)=O)CC1 1595537491 RXEZDPZXTKTEIG-CQSZACIVSA-N 439.542 -0.703 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NCc2ccc(CN3CCS(=O)(=O)CC3)cc2)C1=O 1630550107 AERPIKSSAIDTAK-UHFFFAOYSA-N 448.501 -0.490 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1722473497 FNLUWLUTQXQGDY-LZQZEXGQSA-N 439.538 -0.246 30 10 IBEE C=CCNC(=O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCO[C@@H](C(=O)NC)C1 1760526144 FRLLLCREADGGRZ-QGZVFWFLSA-N 439.476 -0.018 30 10 IBEE N#Cc1cc(F)c(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(F)c1 467141540 JGLLQVKALGRZBR-UHFFFAOYSA-N 436.462 -0.280 30 10 IBEE CS(=O)(=O)CCS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)CC#N)CC1 1294721845 IEIOAEUNPBTLHU-UHFFFAOYSA-N 427.504 -0.297 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCOCC1 1358890756 VEJCBILWDLBGSL-BBWFWOEESA-N 440.570 -0.210 30 10 IBEE CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Br)C(=O)N[C@@H](C#N)CO 1468042314 UVDBUEGDPWABCZ-GXFFZTMASA-N 432.296 -0.017 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CCN(S(C)(=O)=O)C1 1539266209 NOAVLWQKPVCVLR-JKSUJKDBSA-N 439.563 -0.466 30 10 IBEE Cc1nnc2n1C[C@@H](C(=O)N(C)C)N(C(=O)CC/N=C1/NS(=O)(=O)c3ccccc31)C2 1640375169 PMJIGCFAONGHSY-AWEZNQCLSA-N 445.505 -0.486 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2cc(C(=O)N(C)C)ccc2OC)CC1 1667521348 MJMNPMMMRXKPHU-UHFFFAOYSA-N 436.534 -0.157 30 10 IBEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1 1705830933 YJQPAOHBINXIKH-CQSZACIVSA-N 428.515 -0.860 30 10 IBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1 461297863 DAZXKLLXFSQFEA-CQSZACIVSA-N 443.551 -0.434 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN([C@@H]3CCCC[C@@H]3O)CC2)CC1 1312289455 VIFFKMKIQKTRDM-MSOLQXFVSA-N 427.571 -0.451 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNC(C)=O 1507671103 GMMGIGIPYXJQPE-QGZVFWFLSA-N 436.538 -0.400 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC(=O)N1CCOCC1 1588648016 ZUXAJLCUESKRHE-MRXNPFEDSA-N 439.538 -0.485 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCNS(=O)(=O)CC)CC1 1690110337 HQRJMVHILSCMTI-UHFFFAOYSA-N 446.537 -0.380 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1nncn1CC)[C@H]1CCS(=O)(=O)C1 1722372466 XCTLWAWWWKFDNE-HNNXBMFYSA-N 446.537 -0.313 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1749493429 FCOJBZFPNIPAEQ-CYBMUJFWSA-N 436.560 -0.828 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1760187407 JKRMHCNGWRAYPJ-CABCVRRESA-N 430.552 -0.157 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NCCC 1286410820 WYFZQYWXTZJWAO-INIZCTEOSA-N 436.538 -0.400 30 10 IBEE C#C[C@H](CO)NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 1309985410 WEENMLHLPUCESM-OAHLLOKOSA-N 438.506 -0.340 30 10 IBEE CS(=O)(=O)N1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1316356231 ODHCLGKQJCFQHU-BMRADRMJSA-N 435.510 -0.237 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1ccn(C)n1)[C@H]1CCS(=O)(=O)C1 1358966446 PFLDMUQTSXQYBT-INIZCTEOSA-N 431.522 -0.191 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1359287474 FXDGPJXWIQNLNU-KGLIPLIRSA-N 433.556 -0.190 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cncc(I)c2)CC1 1471451003 MKIAMOVQKVCPMC-UHFFFAOYSA-N 434.259 -0.088 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)NCCC)[C@H]1CCS(=O)(=O)C1 1539230741 PYICXIXNJYWDKB-HNNXBMFYSA-N 436.538 -0.447 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@@H]2OC(=O)O[C@@H]2C1 1540902997 VUWNNVTWEVBICE-RWMBFGLXSA-N 425.467 -0.056 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(CO)CC1 1705930144 GLODOAWDDUIYGT-ZDUSSCGKSA-N 435.572 -0.302 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N(C)CC(=O)NC(C)(C)C 1760516362 LVPCKYRWVORFTL-GFCCVEGCSA-N 429.547 -0.459 30 10 IBEE C#CCNC(=O)CN1CCN([C@H](C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)CC1 728570388 BQHAJILFFNMPIX-HZPDHXFCSA-N 435.550 -0.733 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(NC(=O)OC(C)(C)C)n(C)n2)CC1 1558075493 WKHWOJPPNVNYFF-UHFFFAOYSA-N 426.499 -0.008 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1690714083 DMQLECDZLOVBED-AWEZNQCLSA-N 445.567 -0.262 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCN([C@@H]3CCN(S(=O)(=O)CCC)C3)CC2=O)CC1=O 1856850131 LOLALPGQNVILDI-HZPDHXFCSA-N 426.539 -0.494 30 10 IBEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12 14879980 OFVLGDICTFRJMM-CONLKGCGSA-N 444.440 -0.214 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2C)c(=O)n1CCN1CCOCC1 522277857 BJBDWBXXMNIDNM-UHFFFAOYSA-N 430.505 -0.061 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1300538071 NCIFXYNQRMWZAH-OAHLLOKOSA-N 428.536 -0.686 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)s1 1628703082 VNMBXQAHMLENRH-UHFFFAOYSA-N 436.581 -0.295 30 10 IBEE C=CCCOCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C(=O)NC)C1 1705829824 CULAZQAIVYTVGE-GJZGRUSLSA-N 427.527 -0.276 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NCCC 1740671579 KFULWCICFHCYDD-OAHLLOKOSA-N 426.543 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1740960361 QBHXALPBOMWUMT-INIZCTEOSA-N 431.541 -0.125 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CC1 1300306979 AZSAIZDTSGAFJB-UONOGXRCSA-N 445.567 -0.354 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)CC=C)CC1 1507738635 SWXSNYVABZEIDX-MRXNPFEDSA-N 448.549 -0.204 30 10 IBEE C=CCN(CC=C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1540170276 MJBBTPBVRZDLAQ-PBHICJAKSA-N 430.552 -0.092 30 10 IBEE N#Cc1ccc(N2CCC[C@@H](NC(=O)NC[C@]34COCCN3C(=O)COC4)C2=O)cc1 1564547885 XXBVBBGDEILGBH-DYESRHJHSA-N 427.461 -0.019 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCOC[C@@H]1OC 1587990121 SLCWMSNTBSUDJJ-PMPSAXMXSA-N 427.527 -0.268 30 10 IBEE C=C(Br)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690228479 YDNRIZVGSGLZGT-GHMZBOCLSA-N 438.286 -0.715 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccn(CC)c2=O)CC1 1760254435 XBJQNOPEHBLAMN-MRXNPFEDSA-N 447.565 -0.127 30 10 IBEE CNC(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(c2c(C#N)c(C)nn2C)CC1 1769329107 HXVAZSDPPFESRQ-OAHLLOKOSA-N 440.512 -0.395 30 10 IBEE C#CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 108419527 DDJOZYFYIKNSFS-CQSZACIVSA-N 432.545 -0.062 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)CC1 510357699 YVMLRMYAGGLDFE-OAHLLOKOSA-N 449.533 -0.867 30 10 IBEE C#CCSCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1359055852 QXEMAWULRDDXGG-OAHLLOKOSA-N 447.565 -0.231 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCN(c3ccccc3C(N)=O)C2)CC1 1477841352 WVVVEVLWNZFROA-OAHLLOKOSA-N 434.522 -0.841 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](CCSC)NC(=O)c2ccco2)CC1 1643370099 QJSFCZFNZGPEBW-CQSZACIVSA-N 428.536 -0.257 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H](N2CCCC2=O)C1 1301477441 APBTXCJFFYYCPR-UONOGXRCSA-N 439.542 -0.608 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1359028782 DRSMPHKHPVWSGO-GJZGRUSLSA-N 444.583 -0.922 30 10 IBEE C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCO[C@@]2(CCS(=O)(=O)C2)C1 1452261154 SJASGXHOKYPAJS-DYVFJYSZSA-N 427.504 -0.359 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCN(C(C)=O)CC1 1539265208 DMPYEFGRWPPNLK-SFHVURJKSA-N 432.550 -0.583 30 10 IBEE CC[S@](=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1552421128 DWXXPBWORPESLP-ZYSBOAIWSA-N 441.517 -0.268 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1705569464 HNDXQNNOLJAUHT-CRAIPNDOSA-N 442.563 -0.593 30 10 IBEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1740574483 LJNQBGUYXYBWQZ-XHSDSOJGSA-N 425.511 -0.024 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCOC2(CCOCC2)C1 1760521754 CFFDGYUTIIYHIP-OAHLLOKOSA-N 439.538 -0.132 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@]2(NC(=O)OCc3ccccc3)CCOC2)CC1 780706923 RFEDCWPXVLDNAL-JOCHJYFZSA-N 428.489 -0.035 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCSC1 1507688758 DLFJULSAMQQWQM-PBHICJAKSA-N 429.568 -0.062 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(c2ncc(F)cn2)CC1 1540873552 BMTLVRABIIACCV-UHFFFAOYSA-N 443.487 -0.042 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCSC1 1588138741 IFGPDVRYFFYCHD-YJBOKZPZSA-N 439.563 -0.448 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CC(=O)NCC1CC1)[C@H]1CCS(=O)(=O)C1 1689988699 UQWXQZYKSLLKBB-HNNXBMFYSA-N 429.506 -0.112 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1690669776 ONHGGICFKPNUME-OAHLLOKOSA-N 432.529 -0.822 30 10 IBEE CCCNC(=O)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1695438035 GZUYKISCMDXJFD-INIZCTEOSA-N 436.476 -0.510 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN(C)CCCOC)CC1 1705639767 WBOBBWYZPXQXAX-SFHVURJKSA-N 438.598 -0.096 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC1CC1 1741802241 GXNUYPJIJFMETF-ZFWWWQNUSA-N 439.542 -0.124 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCC[C@H](N3CCN(S(=O)(=O)C(C)C)CC3)C2=O)CC1=O 1854821914 VIKMIMPPFZGDIE-SJORKVTESA-N 440.566 -0.106 30 10 IBEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 108419530 DDJOZYFYIKNSFS-AWEZNQCLSA-N 432.545 -0.062 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCCO2)CC1 802681645 FULWXBYYNOZLHA-DLBZAZTESA-N 438.554 -0.455 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCCOC3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1300700404 OLYOWVLNLYRLMA-KRWDZBQOSA-N 437.566 -0.133 30 10 IBEE CS(=O)(=O)N1CCC[C@@H]1Cn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1 1555810229 FUSHXXLAKJXVRA-HUUCEWRRSA-N 437.526 -0.333 30 10 IBEE C#CCN(c1nnc([C@@]2(OCC)CCOC2)n1CC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1705560332 FYJZHGNUNJXQOH-HNAYVOBHSA-N 439.538 -0.355 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)COC)CC1 559003992 JPRPGHFKVLMMJX-HNNXBMFYSA-N 442.542 -0.518 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)CC1 1214779731 WULLNLHAIZQTTJ-UHFFFAOYSA-N 438.462 -0.123 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](C)CS(=O)(=O)c2ccc(C)cc2)CC1 1226693890 RFJTXXOSKBZWMS-INIZCTEOSA-N 442.563 -0.048 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1286779907 ZCPJQRCFATYFGJ-MRXNPFEDSA-N 428.497 -0.082 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1300310894 PQQLZURTYVALBM-LSDHHAIUSA-N 445.567 -0.330 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)CC=C)CC1 1359036052 LLOLZHORLPZQPB-INIZCTEOSA-N 441.579 -0.464 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cccnn2)CC1 1359300413 BCXZXLJDSRSECD-OAHLLOKOSA-N 446.537 -0.401 30 10 IBEE CNS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(c2ncccc2C#N)CC1 1517629415 VWLQTJJXYGRUSL-MRXNPFEDSA-N 446.537 -0.076 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c(=O)n1C 1644133699 IAHGZKOZGPMCIF-UHFFFAOYSA-N 449.464 -0.601 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(=O)OC)c(C(=O)OC)c2)CC1 1664525400 QCPFGLMZJSKAEU-UHFFFAOYSA-N 437.474 -0.685 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(=O)NCC)CCC1 1722352605 OZHKINNLEQKMEE-OAHLLOKOSA-N 438.554 -0.013 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCc1n[nH]c(C)n1 1748891828 HCZSBZJYWFBEPS-INIZCTEOSA-N 446.537 -0.257 30 10 IBEE Cc1c(S(=O)(=O)N2CCC(COc3nccnc3C#N)CC2)c(=O)n(C)c(=O)n1C 1892177183 HBIMEXUSDSJWFM-UHFFFAOYSA-N 434.478 -0.466 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2cnn(C)c2)CC1 509010244 HZDTZHFCRKNYGO-MRXNPFEDSA-N 436.542 -0.143 30 10 IBEE C=CCN(CC=C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1286758506 OXXVPLONTOJDOY-YJBOKZPZSA-N 427.527 -0.059 30 10 IBEE C=CCS(=O)(=O)CCn1c(N2CC[C@H](C(N)=O)C2)nnc1[C@]1(OCC)CCOC1 1359335493 MYRAAGAPDPIAGC-KSSFIOAISA-N 427.527 -0.157 30 10 IBEE C[C@@H](C(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)N1CCN(C(=O)OC(C)(C)C)CC1=O 1439796652 NMMIFNVAIFGXJO-CKFHNAJUSA-N 440.522 -0.149 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1539430693 LHMFNCFCBCBPER-DAYGRLMNSA-N 426.543 -0.817 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@@H]1CC[C@H](CO)O1)[C@H]1CCS(=O)(=O)C1 1588049128 APDFALLODOYQJO-HRCADAONSA-N 432.506 -0.098 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(CCS(C)(=O)=O)C1CC1 1705902549 GUDZAQAOENANEE-ZDUSSCGKSA-N 445.567 -0.504 30 10 IBEE C=CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1740858334 OPLNFLJJUUOBDO-KBPBESRZSA-N 439.542 -0.608 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1761363968 QPVVQXVOVLSTFK-BFHYXJOUSA-N 425.515 -0.372 30 10 IBEE Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCSCC2)n(C[C@@H]2CCCO2)c1=O 484543199 PBVWGVCRSRAKSI-HNNXBMFYSA-N 445.570 -0.099 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 609990040 FWRPLVDNJCZIGN-UHFFFAOYSA-N 439.494 -0.338 30 10 IBEE CCOC(=O)CON=C(C(=O)N1CCC(NC(=O)N2CCOCC2)CC1)c1cc[nH]n1 1162640824 XBSDHIJLXXSMPV-UHFFFAOYSA-N 436.469 -0.274 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](C(=O)OC)C1 1286820667 OXZQYRMTUWBMMP-KBPBESRZSA-N 446.551 -0.220 30 10 IBEE C#CCN1CCN(c2nnc(Cc3cccnc3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1359036621 BXWIKUAQHCIORC-UHFFFAOYSA-N 444.561 -0.041 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](Cc2ccc(OC)c(F)c2)C(=O)NC)C1=O 1526599111 JFASQDMONBMCLQ-CYBMUJFWSA-N 434.424 -0.168 30 10 IBEE C#CCN(c1nnc(COCC)n1CCNC(=O)c1cc[nH]n1)[C@H]1CCS(=O)(=O)C1 1539231465 SMUKGHVWLWXJKT-AWEZNQCLSA-N 435.510 -0.406 30 10 IBEE C=C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1690375533 NFSOLTDJMPNTDK-PBHICJAKSA-N 430.552 -0.114 30 10 IBEE N#C[C@@H]1CN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCS(=O)(=O)C2)CCO1 1698492407 CHOZCEQCJLXJFL-BFHYXJOUSA-N 429.524 -0.656 30 10 IBEE CC1(C)C(=O)N(C(=O)[C@@H]2CN3CCN2CC3)CCN1S(=O)(=O)c1ccc(C#N)cc1 1854515170 CBUGPTGPGHYSSP-KRWDZBQOSA-N 431.518 -0.304 30 10 IBEE C=CCN1C[C@@H](C(=O)N2CCN([C@H]3CCN(S(=O)(=O)CCC)C3)CC2=O)CC1=O 1856850130 LOLALPGQNVILDI-HOTGVXAUSA-N 426.539 -0.494 30 10 IBEE CN[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](C)[C@@H]3[C@@H](O)[C@@H]12 2333253938 RNNLTLVVHHDBRY-ZFKQRBEASA-N 430.413 -0.846 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cc(F)ccc2C)c(=O)n1CCN1CCOCC1 584548201 PRTXIHQRXWRFIV-UHFFFAOYSA-N 430.505 -0.061 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(C)CN(C3CC3)C2=O)CC1 1539432143 XZZDNCQCARHCES-YWZLYKJASA-N 449.581 -0.346 30 10 IBEE CS(=O)(=O)NCCCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)NC[C@H]2C1 1555816449 MAWGNECRIPTESE-INIZCTEOSA-N 444.521 -0.030 30 10 IBEE CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC(NS(C)(=O)=O)C1 1557532222 GDXUQBCAQHRRPN-CQSZACIVSA-N 428.536 -0.100 30 10 IBEE C#CCN(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCCN1CCC[C@H]1C(=O)N(C)C 1705541842 SSIWQLPINGPUGV-HOTGVXAUSA-N 439.586 -0.100 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1C[C@@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1722372020 ODALGXHSKCYGIH-KXBFYZLASA-N 437.522 -0.821 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC1(O)CCOCC1 1740610920 OUVFKFJABSWARG-HNNXBMFYSA-N 427.527 -0.388 30 10 IBEE CS(=O)(=O)NCCn1c([C@@H]2CCOC2)nnc1N1CCN(c2ccc(C#N)cn2)CC1 1771367810 HWMLFIKBXJSVRG-MRXNPFEDSA-N 446.537 -0.076 30 10 IBEE N#Cc1ccsc1N1CC[C@@H](N2CCN(S(=O)(=O)N3CCOCC3)CC2)C1=O 433713994 OOUJBMRWLCNDOF-OAHLLOKOSA-N 425.536 -0.080 30 10 IBEE C[C@@H](OC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N(C)CC(=O)NC1CC1 853672044 TZDVHAPMBFZGNZ-GFCCVEGCSA-N 436.490 -0.216 30 10 IBEE C[C@@H](Oc1ccccc1C#N)C(=O)N1CCN(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)CC1 919816724 JWSFGDUNRMHBKP-ZBFHGGJFSA-N 441.531 -0.013 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@H]1CC[C@H](CO)O1)[C@H]1CCS(=O)(=O)C1 1286389715 PIIPJOXYWDHNBL-YESZJQIVSA-N 434.522 -0.155 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCC(NS(C)(=O)=O)CC1 1286820307 JBMFIFGPDTYQKO-AWEZNQCLSA-N 447.583 -0.099 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)(F)F 1359240872 ZBVZNEGKOXZULX-NSHDSACASA-N 440.448 -0.088 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1539201421 AAHYUWWNFBRNJT-KGLIPLIRSA-N 447.583 -0.324 30 10 IBEE C#CC[C@@H](CO)NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccc(Cl)cc1 1636838617 FZXWKQOUYFFDRL-ZFWWWQNUSA-N 436.939 -0.078 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(CN3CCNC3=O)cc2)CC1 1637714094 ISYIIEKBLPNGSQ-UHFFFAOYSA-N 434.522 -0.493 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC=CCC1 1722727121 GAOKXOVFOFJQQI-OAHLLOKOSA-N 445.567 -0.022 30 10 IBEE C#CCN(c1nnc(C2CCC2)n1C[C@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1740622396 CLIHYZOUERZSDQ-MAUKXSAKSA-N 442.563 -0.278 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CCC(=O)N2CCOCC2)CC1 1740706152 RTSGSCKQCSBYAI-GOSISDBHSA-N 444.536 -0.003 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1749493673 JAAZYQVKUDLUPG-AWEZNQCLSA-N 433.556 -0.166 30 10 IBEE C#CCOCCOCCN(CCOCCOCC#C)C(=O)CCOCCOCCON 2049382439 PNWPVOUMOHPNDF-UHFFFAOYSA-N 444.525 -0.539 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)CC1 1197164942 DXQYVNLZUAAIJM-AWEZNQCLSA-N 444.539 -0.832 30 10 IBEE C#CCSCCn1c(C(=O)NC(CC)CC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286495823 GHVACTNYHDEHGG-OAHLLOKOSA-N 447.565 -0.290 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(=O)NCC(F)F)CC1 1539430834 MDRLMINLLPASTC-GFCCVEGCSA-N 433.485 -0.975 30 10 IBEE CNS(=O)(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1554503157 ACMDQRBXCHLXDK-INIZCTEOSA-N 444.521 -0.078 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCC(CC)CC3)C2=O)CC1 1588199004 FATOJICRRPQYIV-UHFFFAOYSA-N 439.538 -0.511 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CC1 1636475580 OEZADJRSPPCEPD-UHFFFAOYSA-N 446.526 -0.504 30 10 IBEE Cc1ccccc1CN1CCCN(C(=O)Cn2c(=O)c(C#N)cn(CCO)c2=O)CC1 1644087479 MOGWLRNKXFSPHE-UHFFFAOYSA-N 425.489 -0.083 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)[C@H](CC(=O)OCC)C(F)(F)F)CC1 1654309328 XCJBJZIFVQHZCS-CYBMUJFWSA-N 427.445 -0.043 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCCN(S(C)(=O)=O)CC1 1689912941 DJRBOAQCWTYIEV-CQSZACIVSA-N 432.572 -0.227 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCN2CCOC[C@@H]2C)CC1 1690124391 KJZXBYPHTWNYCH-ROUUACIJSA-N 436.582 -0.344 30 10 IBEE C=C(C)COCCn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1705739530 JVADRSGFSFDQLT-KRWDZBQOSA-N 442.524 -0.121 30 10 IBEE C=CCN1C[C@@H](C(=O)N2C[C@@H](CN3CCN(S(=O)(=O)C4CC4)CC3)CC2=O)CC1=O 1854322171 VJPCMTOTQQEHJS-CVEARBPZSA-N 438.550 -0.494 30 10 IBEE CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21 742631175 WBTVVBLXFWSIGV-JSGCOSHPSA-N 435.506 -0.643 30 10 IBEE C#Cc1cccc(NC(=O)NC(=O)CN2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c1 1190884486 WCEQSTOCFOSBRN-UHFFFAOYSA-N 425.445 -0.391 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)(C)C 1286375935 AQIGDIYMOYQGGJ-CQSZACIVSA-N 426.543 -0.015 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)OC[C@H]2C1 1540897472 KAVORXJLDREFLO-CYBMUJFWSA-N 426.499 -0.342 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)s1 1625750591 ATRABBACQPBKSQ-LBPRGKRZSA-N 436.581 -0.213 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2([S@](C)=O)CC2)CC1 1690112051 OWEZZDSTYLIIJF-ASHKIFAZSA-N 428.584 -0.445 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnccn2)CC1 1690660932 RBTLRYBUJWDQKU-AWEZNQCLSA-N 449.541 -0.693 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC(=O)NCC(F)(F)F 1722429261 PBQXANZDUOXKBD-GFCCVEGCSA-N 437.444 -0.055 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1749650070 INSRWYBVVNBGKQ-CQSZACIVSA-N 439.542 -0.666 30 10 IBEE C=CCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1760513478 FSMDKPADBBAKND-UHFFFAOYSA-N 431.497 -0.906 30 10 IBEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CN(S(C)(=O)=O)C3)CC2)CC1 1889778240 QNQTXCCEIJNXKP-UHFFFAOYSA-N 426.583 -0.474 30 10 IBEE CN(C)S(=O)(=O)N1CCC[C@@H](NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)C1 521322539 WREUVIPLQAVHTK-CQSZACIVSA-N 429.524 -0.776 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)CCN3C(=O)CNC(C)=O)CC1 522795662 XXYDMZZLWSYZPH-UHFFFAOYSA-N 427.505 -0.228 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](c2ccccc2)N2CCOCC2)CC1 1222221576 WBZYUBHSYLXAJB-LJQANCHMSA-N 435.550 -0.145 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CN(C)C(=O)CN2C(=O)OC(C)(C)C)CC1 1292889547 FAODXCLZGZRHFM-MRXNPFEDSA-N 435.525 -0.652 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)NC(C)C)n1CC1(O)CCS(=O)(=O)CC1 1359018296 LACHHCQNCXLZPJ-UHFFFAOYSA-N 427.527 -0.558 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1Cc1ccc(C(N)=O)nc1)[C@@H]1CCS(=O)(=O)C1 1588054021 JYLNAWMTMMFDKV-HZPDHXFCSA-N 444.517 -0.049 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCS(=O)(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1588074984 VHJBVSGOVCSLIB-HUUCEWRRSA-N 445.567 -0.352 30 10 IBEE CS(=O)(=O)NCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1 1698318308 XLQBTJFXTFMDQY-IUODEOHRSA-N 434.519 -0.439 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)N1CCOCC1 1705843590 JJYAWVZHYHBMKJ-AWEZNQCLSA-N 428.515 -0.908 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCC(NS(C)(=O)=O)CC1 1705894741 JOZITMQODWDZLQ-UHFFFAOYSA-N 427.531 -0.764 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1722703064 VFCSKPHBIUBEJK-CQSZACIVSA-N 444.496 -0.825 30 10 IBEE C#CCN(c1nnc([C@H](C)OCCOC)n1C[C@]1(O)CCOC1)[C@H]1CCS(=O)(=O)C1 1748805350 QJMZTIWHDRAVHJ-TXPKVOOTSA-N 442.538 -0.220 30 10 IBEE C#CCN(C(=O)CCCC(=O)N(CC#C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 729841311 VXHPOLQLLDDVHQ-IAGOWNOFSA-N 442.559 -0.546 30 10 IBEE N#CC(C(=O)NC1CC1)=c1sc(=Cc2cncs2)c(=O)n1CCN1CCOCC1 767880231 KTPZUGBCIMYQJX-UHFFFAOYSA-N 431.543 -0.520 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCN(C(C)=O)C1 1286376256 IKKCWONEZOOBIP-IRXDYDNUSA-N 438.554 -0.061 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1588075120 YDBZYZNJNXLNFN-LSDHHAIUSA-N 445.567 -0.304 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1CC 1588139632 QHSGYLQLMFATJL-OAHLLOKOSA-N 432.510 -0.657 30 10 IBEE C#CCCS(=O)(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 1660588126 FGVRYJZUYUAYOY-UHFFFAOYSA-N 428.536 -0.422 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2cnn(C)c2)CC1 1690146122 GOAGOILKRCAVOL-KRWDZBQOSA-N 445.549 -0.072 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@H]2C1 1705653577 LCRISRKWYHCCTP-CHWSQXEVSA-N 428.540 -0.105 30 10 IBEE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@@H]2CCOC2)n1CCN/C(O)=C1\N=CC=CC1=O 1708150493 HITVSVPHBPIOID-MQINBFPNSA-N 429.481 -0.025 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)N3CCCC3)n2CCCNS(=O)(=O)CC)CC1 1722430098 WVGIAUSHVVHCJW-UHFFFAOYSA-N 437.570 -0.401 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(C)C)C(=O)C1 1749651223 PWJNEOTWBQIMDS-CQSZACIVSA-N 441.558 -0.505 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1 1760523359 VNXKDZHNKPFCPM-FQEVSTJZSA-N 441.496 -0.205 30 10 IBEE COCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 15848222 WYUSVOMTXWRGEK-GWZNDURUSA-N 427.464 -0.539 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cnn3ccccc23)c(=O)n1-c1ccc(C(N)=O)cc1 729672644 ZPAQPLHJXPIOFJ-UHFFFAOYSA-N 444.476 -0.105 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](CNC(C)=O)C1 1286787567 HEWIGOFOCFEWKU-HOTGVXAUSA-N 438.554 -0.165 30 10 IBEE C=CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(=O)NC)C1 1301223545 XSOBMTZYRJRGGF-LSDHHAIUSA-N 442.542 -0.472 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1359321077 ZSQWBYWLZRNAQE-HBUWYVDXSA-N 425.511 -0.440 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccn(C)n2)CC1 1539480553 BNIYWIFCJJFWDU-MRXNPFEDSA-N 445.549 -0.072 30 10 IBEE CS(=O)(=O)NCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1 1698318309 XLQBTJFXTFMDQY-SWLSCSKDSA-N 434.519 -0.439 30 10 IBEE C#CCN(c1nnc(C2CC2)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1705566431 OIAYXVCXCIBKND-PBHICJAKSA-N 428.536 -0.668 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(COCC)n2CCS(=O)(=O)N(C)C)CC1 1722451179 ZRKALZNSDPMZHS-UHFFFAOYSA-N 426.543 -0.328 30 10 IBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1CCS(=O)(=O)CC1 1300653082 INOQGCFVLKBGFY-AWEZNQCLSA-N 447.583 -0.201 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(C)=O)CC1 1302921616 MTGSLNCIBAZJTR-LJQANCHMSA-N 431.518 -0.173 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](COC)O[C@H](C)C1 1359300764 JXQYANORFMIXEF-KFWWJZLASA-N 427.527 -0.278 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)C[C@H](C)/N=C3/NS(=O)(=O)c4ccccc43)C[C@@H]12 1470202536 JBGDMAZIKRACIR-ZIEJDFEHSA-N 441.531 -0.226 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(N(C)S(C)(=O)=O)c2)CC1 1479543007 CKSFLRISLAPTSS-UHFFFAOYSA-N 443.551 -0.623 30 10 IBEE C#CCN(c1nnc(COCC)n1CC1(C(N)=O)CCOCC1)[C@@H]1CCS(=O)(=O)C1 1705568110 HSPGXEZYHRUICV-OAHLLOKOSA-N 439.538 -0.277 30 10 IBEE Cn1c(NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c(C#N)c(=O)n(C)c1=O 26723774 HFOVOVJXYNXIPK-UHFFFAOYSA-N 425.492 -0.350 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(CCC)C(=O)C1 1286780420 OGEIEOGGXOBQDE-AWEZNQCLSA-N 441.558 -0.361 30 10 IBEE C=C(C)[C@@H]1OCC[C@@H]1Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1300877507 YHFZFYORWFHPNL-PMPSAXMXSA-N 445.524 -0.456 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCC2(CC1)C[C@H](O)CNC2=O 1471389451 JWUHGZDGUIYIRO-AWEZNQCLSA-N 434.518 -0.005 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1593635948 DFGYAHBRYQULLJ-KBPBESRZSA-N 433.556 -0.190 30 10 IBEE N#Cc1cn(CCC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)nc1O 1624022585 CMZZCUASWPNKIC-UHFFFAOYSA-N 435.437 -0.117 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2c(NC(=O)OC(C)(C)C)cnn2C)CC1 1643372460 MRDNEFOLZMKDPO-UHFFFAOYSA-N 426.499 -0.008 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@]2(O)CCN(C)C2)CC1 1749008803 BOQAFEHIJRCMMG-KKSFZXQISA-N 429.525 -0.738 30 10 IBEE C=C1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3[C@H](O)[C@H]12 36377937 MHIGBKBJSQVXNH-AFYGFRAISA-N 442.424 -0.438 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)OC)CC1 508826998 KOPMEOYKQWUNAN-CQSZACIVSA-N 428.515 -0.908 30 10 IBEE N#Cc1cnc(C(=O)N2CCN(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)CC2)c(Cl)c1 1141917726 BQIBJEXIIOARGF-GFCCVEGCSA-N 432.911 -0.119 30 10 IBEE CNC(=O)CN(CC(=O)NC)C(=O)CCCCC/N=C1/NS(=O)(=O)c2ccccc21 1177018994 XXBGCMVGVCRFBL-UHFFFAOYSA-N 437.522 -0.394 30 10 IBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@]1(CO)COCC2(CCC2)N1C 1300987300 SAIQQKGBGQTTDZ-FOIQADDNSA-N 436.534 -0.043 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)N2CCCC2)CC1 1301499764 FQNNNJJMBJSAGR-QGZVFWFLSA-N 431.541 -0.171 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CC2(O)CCOCC2)CC1 1507733598 FJMKLYBNEUPVTC-UHFFFAOYSA-N 432.525 -0.076 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2Cc3cc(Br)cnc3NC2=O)C1=O 1646528219 ZKWOWSDYDVCFTC-SNVBAGLBSA-N 436.222 -0.200 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCNC(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 1705559254 VZPXNPGNRWAISK-OAHLLOKOSA-N 436.538 -0.431 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCS(=O)(=O)N(C)C 1748863838 IUBAATXDEFPRKP-CQSZACIVSA-N 430.556 -0.757 30 10 IBEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)n1 2267187704 BTLGDOJSUPFMDN-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE C[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCN1CCO 426493707 DKFROSVQBHYLNY-QGZVFWFLSA-N 435.550 -0.610 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N[C@H]3CS(=O)(=O)C[C@@H]3N3CCOCC3)cc2C1=O 502719456 BOXZAQGRGVPFMJ-IRXDYDNUSA-N 433.486 -0.304 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccco2)c(=O)n1CCN1CCOCC1 603797868 RUCRLNNVLPCNQA-UHFFFAOYSA-N 444.513 -0.803 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)C[C@@H](C)/N=C3/NS(=O)(=O)c4ccccc43)C[C@@H]12 1470202533 JBGDMAZIKRACIR-UJDVCPFMSA-N 441.531 -0.226 30 10 IBEE N#C[C@H](c1cccs1)N1CCN(C(=O)CNC2(C(N)=O)CCS(=O)(=O)CC2)CC1 1473733324 FJQRPHWYCYKRSH-CQSZACIVSA-N 439.563 -0.521 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)NC(C)C)n1C[C@H]1CCCN1S(C)(=O)=O 1539395696 HGIJBFOFWYLQNO-OAHLLOKOSA-N 426.543 -0.074 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(C)CC2)C1=O 1651684746 OOAPVZBARGDJHC-QGZVFWFLSA-N 441.488 -0.535 30 10 IBEE C#CCN(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CCNS(C)(=O)=O 1748776383 HNSBGBSIPHRKCO-UHFFFAOYSA-N 440.551 -0.186 30 10 IBEE CCCC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O 256011570 XPMYDYSYRCLZEG-YESZJQIVSA-N 433.557 -0.745 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1300308381 BVMZVMUKYOTSBA-KKUMJFAQSA-N 445.567 -0.496 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(CCOC)c1 1358948508 DQYNYIIPIVNUPE-MRXNPFEDSA-N 437.526 -0.428 30 10 IBEE COCCO[C@H](C)c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCCS1(=O)=O 1504998372 IUMJSUUHSNISEW-HUUCEWRRSA-N 428.515 -0.234 30 10 IBEE O=C1C=CC=N/C1=C(\O)NCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1628386818 ZPQWBSWMTBMQNR-PTJNZFQRSA-N 430.436 -0.027 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@@H]1C 1722414116 VXVQAWIUHBLJSY-IRXDYDNUSA-N 440.570 -0.209 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(C#N)CC3)n2C[C@H]2CCC(=O)N2)C1 1731013357 ZWDOFBBVEJHCOZ-HUUCEWRRSA-N 437.526 -0.370 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCC[C@@H](N3CCN(S(=O)(=O)C(C)C)CC3)C2=O)CC1=O 1854821912 VIKMIMPPFZGDIE-IAGOWNOFSA-N 440.566 -0.106 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](CNC(C)=O)C1 1286592744 TWHPLEZJQLFNLJ-CVEARBPZSA-N 442.542 -0.472 30 10 IBEE CC(=O)NCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N 1301932384 PUPQZTRFRIRXCR-HIFRSBDPSA-N 427.531 -0.267 30 10 IBEE C#CCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C)[C@@H]1CCS(=O)(=O)C1 1318284979 OIJWBUAPMJKIFU-CQSZACIVSA-N 429.520 -0.692 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)CC1 1478947335 AMWZYLXGLJWWMV-OAHLLOKOSA-N 435.506 -0.405 30 10 IBEE COCCO[C@@H](C)c1nnc(N2CCO[C@H](C#N)C2)n1CCN1CCCS1(=O)=O 1504998374 IUMJSUUHSNISEW-LSDHHAIUSA-N 428.515 -0.234 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)COC)CC1 1508131877 RPKSZXSWGURRNQ-UHFFFAOYSA-N 442.542 -0.688 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1722363208 ZCSCKDNOXIKQIQ-OXQOHEQNSA-N 432.550 -0.023 30 10 IBEE CC(C)(C)OC(=O)NC(CO)(CO)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2320979422 PXSPBKJLIHRUHG-UHFFFAOYSA-N 438.290 -0.038 30 10 IBEE CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@@H]12)c1csc(N)n1 306146797 OITCOWCNESRWSM-UFBFGSQYSA-N 429.505 -0.256 30 10 IBEE CCOc1cccc(C=c2sc(=C(C#N)C(=O)NC)n(CCN3CCOCC3)c2=O)n1 531909162 AYSOBPOLUUUFEW-UHFFFAOYSA-N 443.529 -0.715 30 10 IBEE C#CCCCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1358929971 LMXJUZFTIXCBKD-QGZVFWFLSA-N 430.509 -0.297 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1508080215 MGZXHKRAGPFCOL-QGZVFWFLSA-N 439.524 -0.220 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(C)COCCO2)CC1 1588742473 RQXRTNJVBZDNIF-YJBOKZPZSA-N 426.543 -0.551 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1690670917 LVNZYZSFYOPWEQ-QGZVFWFLSA-N 447.540 -0.935 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCS(=O)(=O)CC)[C@H]1CCS(=O)(=O)C1 1705566370 NFFBWMHTDXXECN-GJZGRUSLSA-N 430.552 -0.157 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(C)COCCO1)[C@H]1CCS(=O)(=O)C1 1705567707 ZQPIUSWSYHZSDV-YZVOILCLSA-N 437.522 -0.339 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)OC)CC1 1722444784 NUMWYLITBCAAAM-ZIAGYGMSSA-N 426.543 -0.111 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@H]([C@@H]2CCCO2)C1 1749651133 OETMLLWTUCPSTJ-SOUVJXGZSA-N 442.542 -0.425 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)[C@@H](C)C1 508915691 YFFJEDXLBNKJQJ-JKSUJKDBSA-N 428.559 -0.046 30 10 IBEE C#CCN1CCN(C(=O)CN2CCC(NS(=O)(=O)NCC(F)(F)F)CC2)CC1 1193582499 AJGJHXZQDFXJHC-UHFFFAOYSA-N 425.477 -0.786 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@@H](CNC(C)=O)C1 1286787573 HEWIGOFOCFEWKU-JKSUJKDBSA-N 438.554 -0.165 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(Cc3ccncc3)n2CCS(=O)(=O)NC)CC1 1507739913 LTFQIVWYROOLQV-UHFFFAOYSA-N 445.549 -0.221 30 10 IBEE C[C@]1(Cn2c([C@@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@@H](C#N)C2)CCCO1 1542017887 BAHUINNZKHIGLG-RLFYNMQTSA-N 440.526 -0.091 30 10 IBEE CCOc1ccc(S(=O)(=O)NCC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc1 1639099153 PEJKYUPIZJIKST-SUMWQHHRSA-N 427.504 -0.240 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](CCN(C)C)NC(=O)OC(C)(C)C)CC1 1650849025 QXFMOICAOCAMAR-OAHLLOKOSA-N 431.559 -0.557 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N(C)[C@@H](C)C1 1705936455 REFQBXPWYMJJBG-KBPBESRZSA-N 445.567 -0.552 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2nccc(OC)n2)CC1 1749671179 ZTFBOMVCAHUOBN-AWEZNQCLSA-N 441.496 -0.343 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N1CCOCC1 1760464857 QONZGJKYPQXWOC-HNNXBMFYSA-N 442.542 -0.518 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1 105312747 ASCVKHYWLHECEJ-SFHVURJKSA-N 426.583 -0.136 30 10 IBEE O=C(CN1CCN(C(=O)C(=O)/C=C\c2ccc(F)cc2)CC1)N[C@H]1CCS(=O)(=O)C1 1444642311 QZBFLEHWYQZVTJ-SVEBXFOSSA-N 437.493 -0.145 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C[C@H]3CCCS3(=O)=O)CC2)cc1 1454452068 YLTCWDPNXOQFGS-GOSISDBHSA-N 439.559 -0.067 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)[C@H](C)C#N)cc2)CC1 1476413505 QFZLOKMWALBDLM-CQSZACIVSA-N 439.519 -0.011 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1507622048 FITXNVVSGYKYJX-ZDUSSCGKSA-N 431.540 -0.912 30 10 IBEE CCS(=O)(=O)N(C)CCCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@H](C#N)C1 1516826634 GSMXYCPLUMDIIX-ZIAGYGMSSA-N 425.515 -0.370 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(Cn2cncn2)CC1 1540871477 MOGHQHFIOFRFQD-MRXNPFEDSA-N 448.553 -0.010 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CCOC)[C@@H](C)C1 1540903112 YSPNTRIHNHKUHK-HOTGVXAUSA-N 440.570 -0.013 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCS(=O)(=O)C1 1722353755 ZNPSONGCHCSDLD-GJZGRUSLSA-N 445.567 -0.495 30 10 IBEE CC(C)(C)OC(=O)N[C@H](CC(N)=O)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2248401951 PXORBNHVKNLTQX-SECBINFHSA-N 441.319 -0.034 30 10 IBEE CC1(C)OB(c2sc(S(=O)(=O)NCCNS(N)(=O)=O)cc2Cl)OC1(C)C 2282313699 OMECKGQYWNDSHM-UHFFFAOYSA-N 445.781 -0.228 30 10 IBEE Cc1ncc(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1C#N 489102062 MNRHRSOGXYVZOZ-KBPBESRZSA-N 443.551 -0.078 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CCC)CC1 1359045375 FGSRBAUKBFNVKR-MRXNPFEDSA-N 438.554 -0.013 30 10 IBEE C#CCNC(=O)C1CCN(C(=O)NCC(=O)NCC(=O)N(C)Cc2ccccc2)CC1 1685113254 GRRHHPOOFIQOLY-UHFFFAOYSA-N 427.505 -0.068 30 10 IBEE CNC(=O)[C@@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CC(=O)N2CCOCC2)CCO1 1729679435 HNZCDJSNJSIRPJ-KRWDZBQOSA-N 439.476 -0.373 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1748732039 QVOSQFBJHRBSSU-KBPBESRZSA-N 437.526 -0.226 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@H]2CCCC[C@H]21 1749650854 IGSNJDIVHBCQTG-MELADBBJSA-N 439.542 -0.562 30 10 IBEE C#CCN(c1nnc(-c2ccc[nH]2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1760190324 VQALFFJCTIHULR-OAHLLOKOSA-N 432.506 -0.241 30 10 IBEE CC(C)(C)OC(=O)NCC(=O)NCC(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2248403444 GLLNZOLVWIGEPD-UHFFFAOYSA-N 441.319 -0.161 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CC1)[C@@H]1CCS(=O)(=O)C1 1300496653 STMAWKJSFJIVGQ-UONOGXRCSA-N 428.536 -0.668 30 10 IBEE C#CCN(c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC=C)[C@H]1CCS(=O)(=O)C1 1358964277 WTTKLBHKUVDKFA-GJZGRUSLSA-N 443.551 -0.576 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@@H](F)COC)[C@@H]1CCS(=O)(=O)C1 1588054743 PQIHPAQUKODETP-RBSFLKMASA-N 448.542 -0.209 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H]([C@@H]2CCCO2)C1 1690670835 JYHYTWSPGATJPI-OWCLPIDISA-N 439.538 -0.133 30 10 IBEE C=CCNC(=O)Cn1c(CC)nnc1N1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1 1690672563 WFRNODVUMALAOG-UHFFFAOYSA-N 436.542 -0.304 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H]1CCOC1 1749669448 KXBGROBLEBAVBQ-UONOGXRCSA-N 428.515 -0.862 30 10 IBEE CN(C)c1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 254382956 JAGIARWKUGPFTQ-SCFUHWHPSA-N 429.437 -0.345 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OC(C)C)CCOC3)n2CCS(=O)(=O)NC)CC1 1286473013 NMNUIGHDGQAKTJ-LJQANCHMSA-N 440.570 -0.377 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN(C[C@H]2CCOC2)CC1 1301509303 FXATVBCRRJZVCB-QGZVFWFLSA-N 431.541 -0.139 30 10 IBEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC=C)[C@H]1CCS(=O)(=O)C1 1358964279 WTTKLBHKUVDKFA-LSDHHAIUSA-N 443.551 -0.576 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CCS(=O)(=O)CC)CC1 1507734117 RLZIKHFOSXGAQF-UHFFFAOYSA-N 438.554 -0.183 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCCCS(C)(=O)=O 1539178294 GPENVMQNGJMRCC-HNNXBMFYSA-N 447.583 -0.105 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS[C@@H](C)C1 1540871804 UOBVSPGMNMYGTK-KBPBESRZSA-N 444.583 -0.145 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2C[C@H]2CCCO2)C1 1620171478 CAZONWCHHXXOEC-KFWWJZLASA-N 426.499 -0.481 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)OC)c2F)CC1 1663863218 ABBHNHSBEOMNIV-UHFFFAOYSA-N 437.446 -0.475 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@@H]2CCC[C@H](C(F)(F)F)O2)CC1 1671159062 LJFWQKNYYWDKOT-QWHCGFSZSA-N 433.474 -0.099 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)OC)CC1 1690729530 PBBUVSFLGOBANV-UHFFFAOYSA-N 440.526 -0.110 30 10 IBEE C=CCCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740858337 OPLNFLJJUUOBDO-ZIAGYGMSSA-N 439.542 -0.608 30 10 IBEE C[C@@H](C(=O)N(C)CC(=O)NC1CC1)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 25180474 FXPBQWKSMOUOQN-HNNXBMFYSA-N 433.534 -0.010 30 10 IBEE N#Cc1ccc(N2C(=O)C[C@H](N3CCN(S(=O)(=O)N4CCOCC4)CC3)C2=O)cc1 609121588 HQRHPJFXNWYEJH-KRWDZBQOSA-N 433.490 -0.615 30 10 IBEE C#CCN(C(=O)NCCC(=O)N1CCN(c2ccccn2)CC1)[C@H]1CCS(=O)(=O)C1 774187492 OLRLWBMABNDPHZ-KRWDZBQOSA-N 433.534 -0.048 30 10 IBEE COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@H]1CCCO1 837849160 PMGDRDYVYYSKJX-DZGCQCFKSA-N 431.518 -0.524 30 10 IBEE N#Cc1ccc(N2C(=O)N[C@@H](CCC(=O)N3CCN4CCOC[C@@]4(CO)C3)C2=O)cc1 1156867222 RUBOKKBYIBXPPM-UWJYYQICSA-N 427.461 -0.331 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCc2ccccc2)cc1 1177372346 GMYUTGUHEKDFNS-UHFFFAOYSA-N 442.497 -0.240 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNC(=O)Cc2cccc(F)c2)CC1 1221711699 UBJWQPJMNBJQFI-UHFFFAOYSA-N 425.486 -0.721 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)CC[C@@H]2C1 1286822259 BSHPOULFGYUEAO-OAHLLOKOSA-N 436.538 -0.188 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CCCN(CC(=O)OC(C)(C)C)C2=O)CC1 1464846076 LFUQARCGVQHSPX-QGZVFWFLSA-N 434.537 -0.150 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCCC[C@H]2CNS(N)(=O)=O)s1 1624069086 CHJLJIZAZWNGBM-LBPRGKRZSA-N 436.581 -0.071 30 10 IBEE CN1CCN(C(=O)N2CCN(C(=O)CNS(=O)(=O)c3ccc(C#N)cc3)CC2)CC1 1627207700 COZUYMQTNSSAEW-UHFFFAOYSA-N 434.522 -0.652 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](CC(=O)OC)NC(=O)OC(C)(C)C)CC1 1643372574 RIBBDDOEIAOYLV-ZDUSSCGKSA-N 432.499 -0.945 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)CC1 1644281452 BTFUSJJMDJJESW-KDOFPFPSSA-N 425.511 -0.901 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)c2ccccn2)CC1 1760521264 OBMJLGKSINUAES-OAHLLOKOSA-N 438.492 -0.111 30 10 IBEE CC(=O)NCCN1C(=O)[C@H](CC(=O)NCCN(C)C)SC1=Nc1ccc(C(N)=O)cc1 730144659 PRHGSSPUYDPBPW-INIZCTEOSA-N 448.549 -0.079 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc(C(=O)OCC)cc1)[C@H]1CCS(=O)(=O)C1 746150663 ADIJXKMDHHGFPL-HNNXBMFYSA-N 442.515 -0.210 30 10 IBEE C=CCn1c([C@@H]2COc3ccccc3O2)nnc1S(=O)(=O)[C@@H]1CS(=O)(=O)C[C@@H]1O 795469064 MBKORSCEQNGTBS-TUKIKUTGSA-N 441.487 -0.092 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN(CCOC)CC1 1286780107 BTYSEBXLVIVMAN-UHFFFAOYSA-N 428.497 -0.004 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N(C)CC(=O)N1CCOCC1 1286787575 WTNXEMDMNICTGL-UHFFFAOYSA-N 445.480 -0.397 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CS(=O)(=O)Cc3ccccc32)CC1 1470879957 KVZGNIWPKZJBIN-MRXNPFEDSA-N 426.520 -0.549 30 10 IBEE C=CCNC(=O)Cn1c(-c2nn(C)c(=O)c3ccccc23)nnc1N1CCNC(=O)CC1 1508087655 OWKDWERGZHYVRH-UHFFFAOYSA-N 436.476 -0.180 30 10 IBEE N#CCNC(=O)CNC(=O)N1CCN(c2ncc(I)cn2)CC1 1635083048 QVKOCTRFAHLKNT-UHFFFAOYSA-N 429.222 -0.447 30 10 IBEE C#CCCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1689888128 BCSDGMQPACPNAR-MRXNPFEDSA-N 427.509 -0.040 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)(F)F 1689966002 ILSMDMGWXZTAFQ-LLVKDONJSA-N 438.432 -0.641 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCCO2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1760523679 FPNVWITWWQTPCB-MRXNPFEDSA-N 445.524 -0.251 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)Cc2cc(F)c(OC)c(S(N)(=O)=O)c2)CC1 512718703 RPXVRHWFPPSWJI-UHFFFAOYSA-N 428.486 -0.529 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2cc(-c3ccco3)nc3c(C(N)=O)ncn23)CC1 733149558 KJBMVJBINXLSRV-UHFFFAOYSA-N 449.471 -0.015 30 10 IBEE CC(=O)NCC(=O)N1CCc2cc(C(=O)N3C[C@H]4CS(=O)(=O)C[C@]4(C#N)C3)ccc21 1134056361 OKWQGJFVAGVWPR-JXFKEZNVSA-N 430.486 -0.278 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)N2CCOCC2)CC1 1359029236 RUDUXQYFWCNQHV-IRXDYDNUSA-N 439.586 -0.636 30 10 IBEE COCCNS(=O)(=O)c1ccc(C)c(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)c1 1472192407 PLZCHVWMOGIYGN-KBXCAEBGSA-N 441.531 -0.070 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(C(C)=O)CC1 1595475178 BIIZUDUSHNCJEY-ZDUSSCGKSA-N 427.531 -0.751 30 10 IBEE Cc1cccc(CN2CCN(C(=O)Cn3c(=O)c(C#N)c(C)n(CCO)c3=O)CC2)c1 1653036966 JNFGDBJEKNCELS-UHFFFAOYSA-N 425.489 -0.165 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@H](C#N)C3)n2CCc2cccnc2)C1 1712705970 DQSXFRGGCKWABB-IAGOWNOFSA-N 447.521 -0.023 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1740671716 MWABFBNCLPIVLX-OAHLLOKOSA-N 427.527 -0.388 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cccnc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740990177 KWQPMKVVRILXNO-OAHLLOKOSA-N 445.505 -0.912 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCOCCS(C)(=O)=O 1741803679 RJQFMIXHQVENIA-KGLIPLIRSA-N 433.556 -0.020 30 10 IBEE CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@@H]12)c1csc(N)n1 34299914 OITCOWCNESRWSM-GZPQMAAYSA-N 429.505 -0.256 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1C[C@H]2CCC(=O)N[C@H]2C1 1286822857 INWXGDSDBANJCC-CABCVRRESA-N 436.538 -0.284 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)Cc2ncsc2Br)CC1 1464371539 VDYFBQGRZKOBFX-UHFFFAOYSA-N 443.370 -0.179 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)OC)[C@@H](C)C1 1595476805 NMVAFNKHLVDVIS-STQMWFEESA-N 443.530 -0.533 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@]2(C)CN(C)C2=O)CC1 1749001204 LQNJZHNXFWHFMS-JOCHJYFZSA-N 441.536 -0.042 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)n1 2255621909 SJJUKJAXZGWWKQ-NEPJUHHUSA-N 437.306 -0.176 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)/C(=C/c2ccc(F)cc2)n2nnnc2C)CC1 1175514718 FSMVHJMSADCNRZ-LGMDPLHJSA-N 433.469 -0.269 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C(N)=O)cc2)CC1 1286473177 YFGOWDDOKAJNEC-HNNXBMFYSA-N 445.549 -0.209 30 10 IBEE C#CCCCn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1358929970 LMXJUZFTIXCBKD-KRWDZBQOSA-N 430.509 -0.297 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@@H](C)CS(C)(=O)=O 1359300994 OJEDJSUOEXDXHW-STQMWFEESA-N 433.556 -0.648 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCc2c(C)[nH]c(-c3ccncc3)nc2=O)CC1 1455115301 NRJAPCFYXLFHKZ-UHFFFAOYSA-N 444.517 -0.315 30 10 IBEE CC(C)C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC(O)(c2ncnn2C)C1 1471608211 DZHVPDLEUMFRDT-CQSZACIVSA-N 432.506 -0.002 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCn3ncc(I)c3C2)C1=O 1472033802 WOKGUJVRILIJLY-UHFFFAOYSA-N 443.201 -0.193 30 10 IBEE CNC(=O)[C@@H]1CN(c2nnc(COc3ccc(C#N)cc3)n2C[C@H]2CCC(=O)N2)CCO1 1517543511 GNFWXCWCRLEKEI-WBVHZDCISA-N 439.476 -0.041 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCn1ccnn1)[C@@H]1CCS(=O)(=O)C1 1722365020 BSOZWUVNCHVHOK-CABCVRRESA-N 432.510 -0.462 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](NC(C)=O)C1 1749650660 DPGJIKXKXSNJQH-OCCSQVGLSA-N 427.531 -0.705 30 10 IBEE C[C@@H](CS(N)(=O)=O)NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282840850 JYPJXXCEQBEXQU-VIFPVBQESA-N 425.363 -0.461 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1286272358 BQVZQIAPWVYTCG-OLZOCXBDSA-N 433.556 -0.714 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1286376794 NYJXNDDXEVVKCG-INIZCTEOSA-N 426.543 -0.597 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCC(=O)NC)CC1 1286494628 VTYLPHIPMOBNIM-HNNXBMFYSA-N 436.538 -0.718 30 10 IBEE C#CCNC(=O)C1CCN(C(=O)c2[nH]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)CC1 1467451836 KTRDNLKOHRJWEL-UHFFFAOYSA-N 426.477 -0.291 30 10 IBEE C#CCN(C(=O)[C@@H](CC(N)=O)NC(=O)c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 1542211130 MDYMDCRUIJAKRD-SWLSCSKDSA-N 425.894 -0.037 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cnc(N3C[C@@H]4CC[C@H](C3)O4)nc2)CC1 1672752891 BPKCBTDAGONXAI-IYBDPMFKSA-N 435.510 -0.539 30 10 IBEE C#C[C@H](C)N(C)c1nnc(CN2CCCC2=O)n1CCNS(=O)(=O)Cc1ccon1 1689861480 VZWASMKNCNEGNA-AWEZNQCLSA-N 435.510 -0.034 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N1CCN(c2ccc(C(N)=O)cn2)CC1 1690671045 NZJNVDPUPXWDTM-MRXNPFEDSA-N 440.508 -0.095 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCn1cncn1)[C@@H]1CCS(=O)(=O)C1 1722358378 GNWUPRGVSZRHGI-OAHLLOKOSA-N 432.510 -0.568 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CC[C@@H](N2CCN(CC)CC2)C1 1749649769 ACPNFDWDNYFEED-QGZVFWFLSA-N 432.573 -0.065 30 10 IBEE CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]12 2070828228 YRKNPFVJGRPARO-NWNSWLPWSA-N 444.440 -0.841 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2OC)CC1 549223596 KFGJEYSNPNLODM-UHFFFAOYSA-N 431.536 -0.293 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC2(O)CCS(=O)(=O)CC2)C1 1286810176 YUUSRSKLAMWAOP-LSDHHAIUSA-N 439.538 -0.050 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@@H]2CCC(=O)N[C@@H]2C1 1300734533 WMCXNFZRDDICBC-MELADBBJSA-N 426.568 -0.031 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2c(C)[nH]c(-c3ccncc3)nc2=O)CC1 1302921457 FEBMZDDJRQAIFQ-UHFFFAOYSA-N 430.490 -0.705 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1539415961 IXHRQAYHKFKDET-HOTGVXAUSA-N 443.526 -0.888 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H]1COCCO1 1588385830 KPPRUWVYPKBJCZ-JKSUJKDBSA-N 427.527 -0.124 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@H]2CCOC[C@@H]2OC)CC1 1588741714 HDNYLILPSBHHOQ-ULQDDVLXSA-N 440.570 -0.305 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3c(F)cccc3F)C2)CC1 1650846433 XASWXLIGNDARKY-CYBMUJFWSA-N 426.445 -0.071 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@@H](COC)OC)[C@H]1CCS(=O)(=O)C1 1689977882 GEESJTCNMYIVJF-HOTGVXAUSA-N 439.538 -0.198 30 10 IBEE C=CCCOCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)NC)CC1 1722622939 WAJOEFULVZQUSZ-AWEZNQCLSA-N 429.547 -0.058 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCC[C@](C)(C#N)C2)n1CC(=O)N1CCOCC1 1741930503 GQZWLRWKZCYVEG-RDTXWAMCSA-N 439.542 -0.123 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCC(=O)NC(C)C)[C@@H]1CCS(=O)(=O)C1 1760190081 XYENGHCRMDNLCA-HUUCEWRRSA-N 436.538 -0.229 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C[C@H]2CCOC2)CC1 508964310 UJDCLBLLIMHYRW-IAGOWNOFSA-N 440.570 -0.045 30 10 IBEE COCCN(CCC#N)S(=O)(=O)N1CCN(c2ccccc2S(N)(=O)=O)CC1 800124454 YRZOFHICEQZUEC-UHFFFAOYSA-N 431.540 -0.437 30 10 IBEE COCCn1c(=C(C#N)C(=O)NCCN2CCOCC2)sc(=Cc2ccccc2)c1=O 916198212 GIHCTLPEQSDVSB-UHFFFAOYSA-N 442.541 -0.492 30 10 IBEE C#CCN(c1nnc([C@H]2CCCOC2)n1CCS(=O)(=O)NC)[C@@H]1CCS(=O)(=O)C1 1286390469 AHBQZFIVPYVEAM-LSDHHAIUSA-N 445.567 -0.652 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCCS1(=O)=O 1300509880 YFWAULHQRYBGTE-GJZGRUSLSA-N 427.552 -0.072 30 10 IBEE C=C(C)Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1539714312 AWCOKRKGVXSRKY-UHFFFAOYSA-N 431.541 -0.043 30 10 IBEE C#C[C@H]1COCCN1CC(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1 1559899589 LINBOYAVSWKNJW-INIZCTEOSA-N 437.518 -0.129 30 10 IBEE C#CCCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)COC)CC1 1722308557 NTOKVRZMEOQPFL-HNNXBMFYSA-N 426.543 -0.013 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)NCCC)CC1 1740690840 ONRULUPIPMFGGX-OAHLLOKOSA-N 425.559 -0.440 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCC(=O)NC(C)C)[C@H]1CCS(=O)(=O)C1 1760190080 XYENGHCRMDNLCA-GJZGRUSLSA-N 436.538 -0.229 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1286398846 RBQAVSBTUUEQEP-UONOGXRCSA-N 431.540 -0.695 30 10 IBEE C=CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1359209032 ZEGGPZRLFZVJKA-OLZOCXBDSA-N 425.515 -0.999 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCC=C)c2)CC1 1656637470 IDMXYSRGJOHZDB-UHFFFAOYSA-N 426.520 -0.624 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C)c(N3C(=O)CNC3=O)c2)CC1 1678294210 DCDBDYNKVMHUMZ-UHFFFAOYSA-N 434.478 -0.332 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(Cl)c(C(=O)OC)n2)CC1 1687006124 FMFBHKLRHAYRLK-UHFFFAOYSA-N 429.886 -0.184 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2cnn(C)c2)CC1 1749669413 KGBCTYBKGVWANS-OAHLLOKOSA-N 448.553 -0.458 30 10 IBEE N#C[C@H]1CN(c2nnc(Cc3cccnc3)n2CC2(O)CCS(=O)(=O)CC2)CCO1 1750387788 BHTIDXPKZJUYJE-INIZCTEOSA-N 432.506 -0.068 30 10 IBEE C=CCNC(=O)C(C#N)=c1sc(=Cc2csc(C)n2)c(=O)n1CCN1CCOCC1 590932749 FEHCRZCVIUZITD-UHFFFAOYSA-N 445.570 -0.188 30 10 IBEE CC(C)O[C@]1(c2nnc(N3CCO[C@@H](C#N)C3)n2CC(=O)N2CCOCC2)CCOC1 1288321056 GEBKEFKQSCLKMR-OXJNMPFZSA-N 434.497 -0.094 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1507690654 UUSFBMUEDMWABO-INIZCTEOSA-N 436.542 -0.168 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCS(=O)(=O)C2)CC1 1588923734 KTCSMUQKEJJTLH-ZBFHGGJFSA-N 448.549 -0.370 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCCC[C@@H]2CNS(N)(=O)=O)s1 1624069085 CHJLJIZAZWNGBM-GFCCVEGCSA-N 436.581 -0.071 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(O)CCO[C@H]1C)[C@@H]1CCS(=O)(=O)C1 1705565655 IPBOVPIFXWJGQT-QCUYGVNKSA-N 437.522 -0.604 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1705925580 QVFVQTNZJHJLAF-HOTGVXAUSA-N 439.538 -0.180 30 10 IBEE C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)/C(=N/O)[C@@H]3C[C@@H]21 1775963698 UJHBJUMHPXMDRG-JMUGJYTNSA-N 430.369 -0.314 30 10 IBEE C=CCN(C[C@@H]1CCC(=O)N(C(=O)CN2CCCS2(=O)=O)C1)[C@H]1CCN(C)C1=O 1857067796 INFKHWMLMKFZMO-HOTGVXAUSA-N 426.539 -0.494 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2cn(C3CN(C(=O)OC(C)(C)C)C3)nn2)CC1 1157004100 PLDSHYKGYDFFHM-UHFFFAOYSA-N 431.497 -0.423 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1286410508 ULGGPDSLVWKLIZ-CYBMUJFWSA-N 444.464 -0.935 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC2(CC1)CNC(=O)C2 1595475760 FLBXEKWDUTUMDV-CYBMUJFWSA-N 439.542 -0.703 30 10 IBEE C#CCN(C(=O)N[C@H]1CCS(=O)(=O)C2(CC(C(=O)OC)C2)C1)[C@H]1CCS(=O)(=O)C1 1685597688 LIICKTUMTDTOPT-DIODGJHASA-N 446.547 -0.283 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCNC(=O)C1CC1)[C@H]1CCS(=O)(=O)C1 1722358190 DUSIBAKGWHLHQK-INIZCTEOSA-N 448.549 -0.333 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCOC[C@H]2OC)CC1 1722436532 APZNKDOJJYMSMG-RCCFBDPRSA-N 437.566 -0.013 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCOCC1(C)C 1723954868 DXLWUXHRPIQCQS-CABCVRRESA-N 441.558 -0.272 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2NC(=O)C[C@]23CCN(C(=O)OC(C)(C)C)C3)C1=O 1584014675 UZWOILYBRGOJQR-IBGZPJMESA-N 435.437 -0.394 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1cnnn1C)[C@H]1CCS(=O)(=O)C1 1748821302 ONKCGZPYAKXGMY-AWEZNQCLSA-N 432.510 -0.796 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CCC2)CC1 1760516427 NAVCCFYLPDVQPS-CQSZACIVSA-N 425.559 -0.135 30 10 IBEE CCOc1cccc(C=c2sc(=C(C#N)C(=O)NC)n(CCN3CCOCC3)c2=O)c1 603989804 BQUNFDFBEZBPKB-UHFFFAOYSA-N 442.541 -0.110 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)NC(C)C 1286821047 ZBLVLTCUADWVBS-CQSZACIVSA-N 447.583 -0.258 30 10 IBEE CS(=O)(=O)NCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1302495532 HJLVDVZVBGRYQC-OAHLLOKOSA-N 430.494 -0.420 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCC(C)(C)O)[C@H]1CCS(=O)(=O)C1 1539201408 AAHYUWWNFBRNJT-KBPBESRZSA-N 447.583 -0.324 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1539415962 IXHRQAYHKFKDET-HZPDHXFCSA-N 443.526 -0.888 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)OCCOC)n2CCN2CCN(C(C)=O)CC2)CC1 1588752221 QPMDNJNRPZIJCQ-IBGZPJMESA-N 447.584 -0.079 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1 1635971299 PHJUYBHIPIYPSK-OAHLLOKOSA-N 445.542 -0.583 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1 1677743631 QRBPXIQDUWQHOX-UHFFFAOYSA-N 448.954 -0.092 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1748790196 FYIABILTGSYATN-HNNXBMFYSA-N 433.494 -0.777 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)C[C@@H](C)C(=O)NC 1760547761 QZNUCSREHLZKTM-CQSZACIVSA-N 426.543 -0.067 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@H]1CCCCN(C(=O)C2CN(S(C)(=O)=O)C2)C1=O 1854140830 XCRMSTVQJALQBR-HOTGVXAUSA-N 426.539 -0.496 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N[C@@H]2CC(=O)N(C3CN(C(=O)OC(C)(C)C)C3)C2)C1=O 1648368005 LXOLOHKQKHMTLR-GFCCVEGCSA-N 449.464 -0.700 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCCOC2)nnc1N1CCO[C@H](C(=O)NC)C1 1722726690 AOUMKLGQEXFCNX-GJZGRUSLSA-N 427.527 -0.276 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NC(C)C 1740657575 SXWFCWAGYBDTAU-INIZCTEOSA-N 436.538 -0.402 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1748991084 PVZNRIXDSZSKJF-LZICOFPGSA-N 438.492 -0.489 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN3C(=O)NC[C@H]3C2)nnc1[C@@]1(OC(C)C)CCOC1 1749682027 NFIXXDNVDJPQFW-MGPUTAFESA-N 433.513 -0.165 30 10 IBEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1301258351 QLVRHJARGWUPTJ-CABCVRRESA-N 442.542 -0.485 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@@H]2[C@@H](CC(=O)N2C)C1 1301481596 NDJQOGBALLDGGW-MELADBBJSA-N 439.542 -0.753 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@H]3CCCS(=O)(=O)[C@@]3(C(F)(F)F)C2)C1=O 1586512881 WLNUZUKQYISPHO-BMIGLBTASA-N 437.396 -0.069 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOC1=O 1587638157 CGWNMVNPSHHSAP-CABCVRRESA-N 440.526 -0.089 30 10 IBEE CNC(=O)[C@H]1CN(c2nnc(CC3CC3)n2CCN/C(O)=C2/N=CC=CC2=O)CCO1 1729693272 YLQWSVGZXQYBTG-KIJUOZEOSA-N 429.481 -0.292 30 10 IBEE O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c2O 2294277093 SYRURBPRFQUYQS-AMZUOHPHSA-N 448.380 -0.402 30 10 IBEE C#CCNC(=O)CN1CCN([C@@H](C)C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)CC1 728570386 BQHAJILFFNMPIX-CVEARBPZSA-N 435.550 -0.733 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC(CNS(C)(=O)=O)CC1 1301501515 YOMNHKYEUJJSOT-HNNXBMFYSA-N 426.543 -0.150 30 10 IBEE C=CCCOCCn1c(C(=O)NC(C)C)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1359222114 YCVAAWZAURWESP-UHFFFAOYSA-N 447.540 -0.064 30 10 IBEE C#Cc1cccc(NC(=O)NC(=O)CN2CCN(S(=O)(=O)N=S(C)(C)=O)CC2)c1 1473471214 AIIWDECOJYEPNX-UHFFFAOYSA-N 441.535 -0.094 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NCCC 1507538590 NROLOBRCAOZDFP-LSDHHAIUSA-N 426.543 -0.015 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@H](CC(N)=O)NC(=O)c2ccccc2F)CC1 1615208699 FXJSLFZMVADBAE-KRWDZBQOSA-N 431.468 -0.917 30 10 IBEE CS(=O)(=O)NCCn1c([C@H]2CCOC2)nnc1N1CCN(c2ncccc2C#N)CC1 1620178143 YSYMEIUOUHGYKA-INIZCTEOSA-N 446.537 -0.076 30 10 IBEE C#CCN(c1nnc(CC(C)C)n1C[C@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1689992910 QVNKDCYMUAXSMR-MAUKXSAKSA-N 444.579 -0.347 30 10 IBEE C#CCN(c1nnc([C@H]2CCCCO2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1740625280 FCMAYIFLPKAWSH-HUUCEWRRSA-N 445.567 -0.304 30 10 IBEE CS(=O)(=O)NC[C@H]1CCCN(CC#CCN2CCC[C@@H](CNS(C)(=O)=O)C2)C1 671241772 XXVYQVDXJIZIOU-HDICACEKSA-N 434.628 -0.488 30 10 IBEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)c(N)cc(F)c4C[C@@H]3C[C@H]12 936069159 SQYLTQVZEBFMMP-HMERJZDOSA-N 447.419 -0.158 30 10 IBEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1359133210 NFCHCARGXGRZPX-HOTGVXAUSA-N 440.526 -0.068 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2C)CC1 1471451709 XBSRMBQKOCTDKW-UHFFFAOYSA-N 440.547 -0.240 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](CC)OC)CC1 1539452392 RHTYOVQNWCCVES-IRXDYDNUSA-N 440.570 -0.209 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2=NO[C@H](CNC(=O)OC(C)(C)C)C2)CC1 1636480803 XDKFLPCIKQCZSQ-ZDUSSCGKSA-N 429.499 -0.732 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(C)[C@@H]2c2ccc(OC)cc2)CC1 1650846170 MGPUPUCCOPRLDW-PKOBYXMFSA-N 434.518 -0.174 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N=c2cc[nH]cc2I)CC1 1669906567 WFZWHIFOBIWRMH-UHFFFAOYSA-N 449.274 -0.275 30 10 IBEE CN(C)S(=O)(=O)N[C@@H](CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1)C1CCCC1 1674042624 XNLCSDASJLKSGU-ZOBUZTSGSA-N 447.583 -0.479 30 10 IBEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1690746959 PDIAXBLQCSLUQA-AWEZNQCLSA-N 444.583 -0.191 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC[C@@H]1NC(=O)NC1=O 1749494115 OKVFKHOQGANZBP-STQMWFEESA-N 441.514 -0.779 30 10 IBEE N#CCS(=O)(=O)N1CC[C@H](N2CCN(C(=O)[C@@H]3COc4ccccc4C3)C(=O)C2)C1 1856873879 QVRVRGMMIXGIOJ-IRXDYDNUSA-N 432.502 -0.164 30 10 IBEE Cc1ncc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(CCN3CCOCC3)c2=O)s1 917769918 RYTHUDJJUAEOQN-UHFFFAOYSA-N 445.570 -0.211 30 10 IBEE CCOC1CC(O)(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)C1 1296958810 CUMORMIZQUDOJU-GBRKPNRJSA-N 425.511 -0.161 30 10 IBEE CCOCCn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1314490284 MQSBZMWTDPPYNG-MRXNPFEDSA-N 439.476 -0.088 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1358960777 LPVXVHNGTVGHPQ-CQSZACIVSA-N 425.536 -0.045 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@H](C)N2CCOCC2)CC1 1359029235 RUDUXQYFWCNQHV-IAGOWNOFSA-N 439.586 -0.636 30 10 IBEE C#CCn1cc(CNC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)cn1 1568546598 OTDDXEHQRLWLQR-KRWDZBQOSA-N 438.531 -0.086 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2C[C@@H]2COCCO2)C1 1620171066 RSHKRPPBJPANHC-CKEIUWERSA-N 444.489 -0.532 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC1([S@@](C)=O)CC1)[C@@H]1CCS(=O)(=O)C1 1689978029 KCBMFQOWINSVRQ-GMYLUUGSSA-N 441.579 -0.046 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1CCCOC)[C@@H]1CCS(=O)(=O)C1 1740617462 RKPNYWJEDPZEJR-UONOGXRCSA-N 433.556 -0.449 30 10 IBEE C=CC1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1740833179 MPORHMOQZXNJGU-SUMWQHHRSA-N 447.583 -0.160 30 10 IBEE CN(C)CC#CCNC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1891513682 BZTBIWUKISYAFK-UHFFFAOYSA-N 436.534 -0.539 30 10 IBEE NN=C1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@@H]12 256412815 DXWDOUNTOWSVNE-IMTDOPKQSA-N 449.803 -0.507 30 10 IBEE Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCSCC2)n(C[C@H]2CCCO2)c1=O 484543203 PBVWGVCRSRAKSI-OAHLLOKOSA-N 445.570 -0.099 30 10 IBEE C=CCn1c(CN2CCCC2=O)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1286776751 XEXADDFSRQBOAU-UHFFFAOYSA-N 429.485 -0.947 30 10 IBEE CNS(=O)(=O)CCn1c(-c2cccc(C#N)c2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1315066543 AWMPYCGJFROXPE-HNNXBMFYSA-N 438.535 -0.011 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)N3CCCC3)n2Cc2cnnn2C)CC1 1507733704 IZJGIBQJNWGRCJ-UHFFFAOYSA-N 425.497 -0.343 30 10 IBEE N#C[C@@H]1CN(C(=O)c2cc(S(=O)(=O)NCC(N)=O)ccc2Cl)CCN1C1CC1 1557940820 KDVXFTGMYHQMEZ-GFCCVEGCSA-N 425.898 -0.084 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCc2ccc(OCCN(C)C)cc2)CC1 1563981912 IWNCHZSQBPYQLD-UHFFFAOYSA-N 437.566 -0.036 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@](F)(C#N)C3)n2CC2(O)CCC2)C1 1698312472 IATTWUKRMZCDMY-BBRMVZONSA-N 428.490 -0.032 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2C[C@@]2(O)CCO[C@@H]2C)CC1 1705644088 GPKKQHIJLCCEBQ-VFNWGFHPSA-N 432.525 -0.078 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(OCC(N)=O)CC1 1722686070 QSTRLNWJQUXKCO-AWEZNQCLSA-N 428.515 -0.732 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(OC)CCOC1)[C@H]1CCS(=O)(=O)C1 1740615429 DNRIUJXKJNYZLE-KXBFYZLASA-N 439.538 -0.152 30 10 IBEE C=CCS(=O)(=O)CCn1c(Cc2ccncc2)nnc1N1CCO[C@@H](C(=O)NC)C1 1740992559 JAQSWUOTBUHXKB-MRXNPFEDSA-N 434.522 -0.184 30 10 IBEE CN(C)S(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@](F)(C#N)C1 1747606371 FKSUZBRXTVDAKX-SWLSCSKDSA-N 434.519 -0.486 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1 508888661 OOQHFNDOSPPRCO-CABCVRRESA-N 439.542 -0.163 30 10 IBEE C=CCn1c([C@@H]2COCCO2)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 508996278 GAAZYPMVDFXXMK-HNNXBMFYSA-N 428.515 -0.749 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCCOC3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1300700405 OLYOWVLNLYRLMA-QGZVFWFLSA-N 437.566 -0.133 30 10 IBEE C=CCCOCCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740889505 DRYDXSZHBMRSAR-BBWFWOEESA-N 448.524 -0.258 30 10 IBEE C[C@@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1741802224 GQZPXQULLGWZQD-QWHCGFSZSA-N 434.544 -0.606 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H]2[C@@H](CC(=O)N2C)C1 1749669176 HZIKZQRVLPFMND-QLFBSQMISA-N 436.538 -0.461 30 10 IBEE C#CCN(c1nnc(-c2cccnc2)n1CC(=O)N1CCOCC1)[C@@H]1CCS(=O)(=O)C1 1760190761 YOMSJTOCSGOASO-QGZVFWFLSA-N 444.517 -0.174 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCSC1 1760521961 ITHGJDAGEXODIC-ZIAGYGMSSA-N 444.583 -0.145 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1760553448 CSPIZHLGTFJCCD-OLZOCXBDSA-N 433.556 -0.301 30 10 IBEE CCCC[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O 256011569 XPMYDYSYRCLZEG-GVDBMIGSSA-N 433.557 -0.745 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](C(=O)OC)C1 1359291984 GCAQIMAXWQJQRJ-QWHCGFSZSA-N 428.515 -0.420 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCS(=O)(=O)CC1 1540908110 PWDKGBUCKPYJDL-GJZGRUSLSA-N 448.567 -0.162 30 10 IBEE COCCNS(=O)(=O)c1ccc(C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)cc1 1639816401 ISODWXYUEPUMTO-WMLDXEAASA-N 427.504 -0.378 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnccn2)CC1 1690660933 RBTLRYBUJWDQKU-CQSZACIVSA-N 449.541 -0.693 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCC(=O)N1 1722870246 UAAVRTSEASISGW-MCIONIFRSA-N 425.515 -0.515 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)NC(C)C)CC1 1748731496 FDELJPQQTSBXGN-MRXNPFEDSA-N 439.586 -0.052 30 10 IBEE COC[C@@H](F)Cn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1301055310 YTLZNVUNVBNNNF-JKSUJKDBSA-N 427.440 -0.052 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)[C@@H](C)NS(=O)(=O)c3cccc(C#N)c3)C[C@@H]12 1629586388 ALMOPNFHIHEHPK-CAPXZKIUSA-N 427.504 -0.505 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)CC1 1643369719 KGMIGIIBBFTDOK-UHFFFAOYSA-N 426.520 -0.647 30 10 IBEE CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1687011762 DHXBLBYZGQXBCB-CVEARBPZSA-N 442.519 -0.614 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)s2)c(=O)n1CCN1CCOCC1 531131252 HDXWDFBVVKAXNW-UHFFFAOYSA-N 429.527 -0.576 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCN1CCOCC1 555291086 QHLIQSKMVFZYMS-MRXNPFEDSA-N 428.559 -0.045 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(OCC(=O)NC3CC3)cc2)CC1 1187353454 LPQFJEOSHYPAAP-UHFFFAOYSA-N 448.545 -0.210 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCCN(CCC)C(=O)C1 1286780421 OGEIEOGGXOBQDE-CQSZACIVSA-N 441.558 -0.361 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCSCCCO)[C@H]1CCS(=O)(=O)C1 1358961663 CQXRYIHNVAZBQF-LSDHHAIUSA-N 441.579 -0.029 30 10 IBEE CC(=O)NCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1359454541 PWADLIJWFGDMHF-BBRMVZONSA-N 438.558 -0.409 30 10 IBEE CNS(=O)(=O)c1ccc(CCNC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)cc1 1479129328 UFDGSKZFBFEYBW-YOEHRIQHSA-N 426.520 -0.283 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@H](C)N1CCOCC1 1611710740 DUMRXKINIDMYHB-KKUMJFAQSA-N 427.531 -0.662 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@H]2CCCO2)C1 1620171477 CAZONWCHHXXOEC-ILXRZTDVSA-N 426.499 -0.481 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCC(=O)N2CCN(c3ccccc3)CC2)CC1 1636480537 RLVGTBUAIFATMD-UHFFFAOYSA-N 447.561 -0.273 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@@]1(C)CN(C2CC2)C1=O 1692799448 HKZSEKOODZCQNJ-WPKBUWHJSA-N 437.526 -0.372 30 10 IBEE C[C@H](CC#N)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1741802222 GQZPXQULLGWZQD-CHWSQXEVSA-N 434.544 -0.606 30 10 IBEE C[C@@H](CC(=O)N1CCN(c2nccn(C)c2=O)CC1)/N=C1/NS(=O)(=O)c2ccccc21 744679192 PCJQZFRRUSOIGQ-AWEZNQCLSA-N 444.517 -0.054 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(NS(C)(=O)=O)CC1 1300380496 CJPYNMOCOYYVJT-CYBMUJFWSA-N 432.572 -0.180 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCN(C)S(=O)(=O)CC 1300537719 JIVCIJIOCAUCBW-MRXNPFEDSA-N 441.579 -0.075 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(OC)CCOC1 1359010481 QWMXZHYYQHXTBL-CRAIPNDOSA-N 427.527 -0.124 30 10 IBEE C#CCSCCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1359048651 XXJSCTDHDBUSCB-CQSZACIVSA-N 431.522 -0.973 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N(C)C[C@H]1C 1508130912 JGSIZGAJWYRPMR-OLZOCXBDSA-N 448.571 -0.844 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(CS(C)(=O)=O)CC1 1587988633 AFQVQPXPGACINL-AWEZNQCLSA-N 445.567 -0.495 30 10 IBEE Cc1nn(C)c(N2CCN(C(=O)[C@@](C)(O)CN3C(=O)NC4(CCCC4)C3=O)CC2)c1C#N 476960493 DDVGGRORAYBDPM-FQEVSTJZSA-N 443.508 -0.136 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)CC1 1311894464 CWOMYUPAVSNVOB-UHFFFAOYSA-N 449.577 -0.062 30 10 IBEE C=CCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1507947513 GOKJIEVCZQSCSU-AWEZNQCLSA-N 443.512 -0.338 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1539518399 ZLTTZAZLCNHVQC-AWEZNQCLSA-N 442.567 -0.744 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CC1 1632960698 MCLJNOPSFZSLML-UHFFFAOYSA-N 429.506 -0.238 30 10 IBEE O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N[C@H]1CCN(O)C1=O 1641379406 XNAPOQVZZHLNIB-HNNXBMFYSA-N 442.469 -0.455 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCO[C@H]2CNC(=O)OC(C)(C)C)CC1 1644285426 OLPSITZIQPYWAB-GJZGRUSLSA-N 430.527 -0.472 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCO1 1722426181 BQLVCSGONIIBLL-JKSUJKDBSA-N 427.527 -0.124 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(=O)(=O)CC)C1 1760542039 CILXAZSQUJDWMI-CABCVRRESA-N 447.583 -0.099 30 10 IBEE C=CCn1c(C(=O)N2CCN(CCO)CC2)cc2c(N3CCN(CCO)CC3)ncnc21 1873561989 IHEBPASOIMPDNY-UHFFFAOYSA-N 443.552 -0.518 30 10 IBEE CN(CCS(N)(=O)=O)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282831690 COQQPYHRLDDCIW-UHFFFAOYSA-N 425.363 -0.508 30 10 IBEE C=C(C)Cn1c(C(=O)NC(C)C)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 549274437 NOBFGIKRXCCEAA-UHFFFAOYSA-N 441.558 -0.309 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCC2CCN(S(=O)(=O)C(F)F)CC2)CC1 734277794 IURPZAYWSPQSCL-UHFFFAOYSA-N 437.513 -0.120 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2C[C@H]2CCC(=O)N2)C1 1505141831 XMIGEMNQKAYDTD-IIYDPXPESA-N 441.489 -0.668 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1507689886 NOPKTJYOYHXZHB-OAHLLOKOSA-N 445.567 -0.329 30 10 IBEE C=CCS(=O)(=O)CCn1c(CC)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1540905809 WJZLNWWUPURSBW-UHFFFAOYSA-N 438.554 -0.288 30 10 IBEE CC(C)O[C@@]1(c2nnc(N3CCO[C@H](C#N)C3)n2CCNS(C)(=O)=O)CCOC1 1610905051 ZRNAUKBXHIYXMT-PBHICJAKSA-N 428.515 -0.403 30 10 IBEE N#C[C@]12CN(C(=O)NCCNS(=O)(=O)Cc3ccccc3)C[C@H]1CS(=O)(=O)C2 1676116642 BRPXPWNXMKBYNY-DOTOQJQBSA-N 426.520 -0.314 30 10 IBEE CS(=O)(=O)CCOCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1 1731008591 QVZYCRQDUFLBAC-HNNXBMFYSA-N 445.567 -0.019 30 10 IBEE C=CCN(C[C@@H]1CC(=O)N(C(=O)C2CN(S(=O)(=O)C3CC3)C2)C1)[C@@H]1CCN(C)C1=O 1857276437 AVMOGUQCKIWSTF-WMLDXEAASA-N 438.550 -0.496 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CC[C@@]2(CCC(=O)N2)C1 1286778650 CPXBSCMKRHCVRZ-PXAZEXFGSA-N 425.515 -0.951 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)OCC)CC1 1301501712 ZUUHLFUPXKMTFU-AWEZNQCLSA-N 440.526 -0.239 30 10 IBEE C#CCN(CC#C)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCS(=O)(=O)N(C)C 1358974060 PSJOAIKANXZBHS-UHFFFAOYSA-N 439.505 -0.115 30 10 IBEE COc1ccc([C@]2(C)NC(=O)N(NC(=O)CN3CCN(C(=O)CC#N)CC3)C2=O)cc1 1653646405 SMGHYHLBTAPHIO-FQEVSTJZSA-N 428.449 -0.449 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H](C)COC)[C@@H]1CCS(=O)(=O)C1 1689979462 BQHINQCGLIZKJU-QLFBSQMISA-N 447.583 -0.203 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(C(=O)COC)CC1 1690724796 WPVRBJLKOVRAGH-OAHLLOKOSA-N 427.527 -0.322 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1705638638 RETQFSXOEXEDSR-SJORKVTESA-N 429.525 -0.521 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H]2CCOC[C@@H]2OC)CC1 1722436530 APZNKDOJJYMSMG-KURKYZTESA-N 437.566 -0.013 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1760522106 LUFVIZGJJBIVAP-INIZCTEOSA-N 433.513 -0.342 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCN([C@@H]3CCN(S(=O)(=O)CC(C)C)C3)CC2=O)CC1=O 1855023918 KDNYGESVGIZSQD-IAGOWNOFSA-N 440.566 -0.248 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NOCCNC(=O)OC(C)(C)C 2247952436 NLEPYGVTGYYBNE-UHFFFAOYSA-N 447.323 -0.151 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CCOC)C(=O)C1 508923098 SUSDCEXTATZSNB-AWEZNQCLSA-N 428.515 -0.908 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N(C)CC(=O)N1CCOCC1 1508129977 FULDVNNIVWXRSD-UHFFFAOYSA-N 442.542 -0.688 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCc1noc(CC)n1 1588138234 ANBLJCKEZDTELO-OAHLLOKOSA-N 447.521 -0.128 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)c(F)cc2OC)CC1 1663864549 YGZCMQSKJBPIJX-UHFFFAOYSA-N 449.482 -0.605 30 10 IBEE CN(CCS(C)(=O)=O)c1nnc(-c2cccc(C#N)c2)n1CCNS(C)(=O)=O 1767423014 FFISFBUVZNMSIM-UHFFFAOYSA-N 426.524 -0.153 30 10 IBEE CNS(=O)(=O)CCn1c(N2CCO[C@@H](C#N)C2)nnc1[C@]1(OC(C)C)CCOC1 1769383172 XUIGRJHROCVDAC-YOEHRIQHSA-N 428.515 -0.403 30 10 IBEE O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 13558213 WQCWELFQKXIPCN-JSYAWONVSA-N 434.397 -0.122 30 10 IBEE in-vitro CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCSC)C(=O)O 205326885 MFRBTXVSYLHNCY-VLJOUNFMSA-N 436.600 -0.398 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)C2(NC(=O)c3c(C)nn(C)c3C)CCCC2)CC1 749375487 JINXECHLBWUDQV-UHFFFAOYSA-N 428.537 -0.027 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCC(=O)NCCC)[C@H]1CCS(=O)(=O)C1 1286383580 YATLPIHMJRRZOU-HNNXBMFYSA-N 438.554 -0.041 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCNC(=O)c1cc[nH]n1)[C@H]1CCS(=O)(=O)C1 1507632655 OSMDJAMKMGCEOR-GJZGRUSLSA-N 447.521 -0.438 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnccn3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1507723731 SFKQUQNSYBLLCK-INIZCTEOSA-N 430.538 -0.228 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H]2CCOC2)CC1 1507729916 LEXPWMMOQYWDAM-IRXDYDNUSA-N 438.554 -0.597 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1539216780 XCQLYWBOMGGQBD-INIZCTEOSA-N 447.521 -0.836 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@@H]1C 1540070840 AOLZRCLUBXEIAI-HOTGVXAUSA-N 428.559 -0.046 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCOC[C@@H]1OC 1587990119 SLCWMSNTBSUDJJ-JYJNAYRXSA-N 427.527 -0.268 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCOC2)nnc1N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 1595545365 WHICGWQUNLKGJC-RNODOKPDSA-N 431.497 -0.101 30 10 IBEE C#CCNC(=O)C1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2)CC1 1633885411 XFZXKYFCWFYAQX-INIZCTEOSA-N 427.910 -0.033 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C[C@@H]2CC3(CN(C(=O)OC(C)(C)C)C3)C(=O)O2)CC1 1653160644 QIWLCQGCVLGURN-HNNXBMFYSA-N 442.538 -0.376 30 10 IBEE C#CCN(c1nnc(CC)n1CCN/C(O)=C1/N=CC=CC1=O)[C@@H]1CCS(=O)(=O)C1 1722368410 RCOCJBYVTCGRQP-MGPWXQLLSA-N 432.506 -0.006 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC(=O)N(C)C)C1 1722719672 YMPOHQJSLYDXTA-LSDHHAIUSA-N 442.542 -0.520 30 10 IBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C(=O)OC)cc1 1865722595 VNLGCJKUVXNXND-ZDUSSCGKSA-N 426.429 -0.133 30 10 IBEE C#CC[C@H]1NC(=O)[C@@H]2CN(Cc3ccccc3)CCN2C(=O)COCCOCCNC1=O 2080464709 DDSAKTIAVUMDBR-UXHICEINSA-N 442.516 -0.630 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)CC1 604186665 KVFJVNOBYKIEGN-UHFFFAOYSA-N 443.552 -0.250 30 10 IBEE COC(=O)[C@@H]1CN(C)C(=O)CN1C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1134547293 NMZKEPGYPCAKPO-KRWDZBQOSA-N 448.501 -0.199 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1C[C@H]2NC(=O)CC[C@@H]2C1 1286822859 INWXGDSDBANJCC-HUUCEWRRSA-N 436.538 -0.284 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1300489002 YSWSTIKRINVNIA-APWZRJJASA-N 433.538 -0.628 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N(C)OC)cc2)CC1 1455115933 VDHGSUGSKOEYNF-UHFFFAOYSA-N 430.508 -0.906 30 10 IBEE C[C@H](C#N)CN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C)C1=O 1596831428 NNQHWTIKLMDGCB-HBUWYVDXSA-N 439.542 -0.315 30 10 IBEE C=CCNC(=O)Cn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCNC(=O)C1 1690670794 IWWMNYCXTXIIIH-UHFFFAOYSA-N 425.497 -0.310 30 10 IBEE C[C@@H]1CN(C)C(=O)CN1c1nnc([C@H]2CCOC2)n1CCN/C(O)=C1\N=CC=CC1=O 1708150494 HITVSVPHBPIOID-OFGXNVERSA-N 429.481 -0.025 30 10 IBEE N#CCS(=O)(=O)N1CC[C@@H](N2CCN(C(=O)[C@@H]3OCCc4ccccc43)C(=O)C2)C1 1856857832 MGTYBEJRLKRXLI-VQIMIIECSA-N 432.502 -0.101 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(C)COC2)CC1 1286485976 DVFXZZIAVOWCMR-CQSZACIVSA-N 438.554 -0.109 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCS(=O)(=O)C1 1300556605 JXUKOFQSJLHGMS-LSDHHAIUSA-N 427.552 -0.214 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)C[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1 1309598596 UHQSKXMGMANIBT-INIZCTEOSA-N 444.554 -0.681 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CCS(=O)(=O)N(C)C)CC1 1359040292 OHPNYRGAXXLEOA-IRXDYDNUSA-N 440.570 -0.351 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N1CCC(OCC(N)=O)CC1 1359330948 HTRCCDARGANPKR-UHFFFAOYSA-N 437.526 -0.250 30 10 IBEE CS(=O)(=O)CC1(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)COC1 1437534018 YMEUKKFPLQOWAI-UHFFFAOYSA-N 441.531 -0.111 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCS(=O)(=O)[C@H]2COCC[C@H]21 1570201413 APCQQAZCHJYXHK-MAZHCROVSA-N 427.504 -0.360 30 10 IBEE C#CCNC(=O)C1CCN(C(=O)CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1 1626033118 XKUZQCZGAOXJMG-UHFFFAOYSA-N 441.531 -0.644 30 10 IBEE C#CCN1CCC[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)C1 1634555150 RMTOUSQXYWXJHW-AEFFLSMTSA-N 441.575 -0.018 30 10 IBEE COC(=O)CNC(=O)[C@H]1CCCN1C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 1638416650 VIGSDRNKIABYMT-CQSZACIVSA-N 436.490 -0.215 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H](COC)OC)[C@@H]1CCS(=O)(=O)C1 1760189694 VOIPNZOOWOTOMS-KFWWJZLASA-N 425.511 -0.483 30 10 IBEE C=CCCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760427655 GGPQFZFQGWDFAI-GJZGRUSLSA-N 436.538 -0.317 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1286298003 DWYPULDKIMEBIX-ZNMIVQPWSA-N 429.568 -0.080 30 10 IBEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1359133038 KLACBRSUZZKUON-OAHLLOKOSA-N 442.542 -0.518 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)C[C@@H]12 1633114126 UGAITPROHAIQCL-XHSDSOJGSA-N 427.504 -0.237 30 10 IBEE C[C@@H]1CCO[C@@H]1Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1712835732 LOGDEQVSYVBBMX-QKPAOTATSA-N 440.526 -0.235 30 10 IBEE C#CCOCCOCCNS(=O)(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O 2270533056 YTVFHYUOZIIJAZ-INIZCTEOSA-N 428.463 -0.048 30 10 IBEE C=CCNC(=O)Cn1c(CC(C)(C)C)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1595551860 XAPKGDFRLACQPY-UHFFFAOYSA-N 430.517 -0.496 30 10 IBEE CS(=O)(=O)N1CC[C@@H](Cn2c(C(=O)N3CCCC3)nnc2N2CCO[C@@H](C#N)C2)C1 1731010121 HRMZGJDCSWWTPI-CABCVRRESA-N 437.526 -0.476 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N(C)[C@@H](C)[C@H](C)S(C)(=O)=O 1740963784 XFHQOEBUCUTDLT-KBPBESRZSA-N 426.543 -0.040 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1749487605 FNXKLHQYZDRUBA-HNNXBMFYSA-N 435.510 -0.225 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](Cn2cccn2)C1 1749630621 UBQHYANPDHTZGW-HOTGVXAUSA-N 437.526 -0.101 30 10 IBEE CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)Cc3ccc(C#N)cc3F)CC2)CC1 440062115 NQMNUQIMKGQECU-UHFFFAOYSA-N 445.542 -0.363 30 10 IBEE Cn1cc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)ccc1=O 542888386 TUEZWERUVBHZMV-UHFFFAOYSA-N 429.458 -0.271 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 1292654487 HDAUOMKJOQHHRR-ROUUACIJSA-N 440.543 -0.289 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2F)CC1 1309800992 GFNHIWIEWKGVJH-UHFFFAOYSA-N 433.483 -0.224 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC[C@@H]1NC(=O)NC1=O 1749494091 OKVFKHOQGANZBP-QWHCGFSZSA-N 441.514 -0.779 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1760521087 JGTPTNRTLWEUAD-KBPBESRZSA-N 439.542 -0.703 30 10 IBEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CC(NC(=O)OC(C)(C)C)(C(N)=O)C1 2267495505 MVRHCIXCROGSNY-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(S(C)(=O)=O)CC1 555257480 RAWLVOOMFBROID-CQSZACIVSA-N 448.571 -0.731 30 10 IBEE C=CCNS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCC[C@@H]2C(=O)NC)ccc1F 732073839 KRWITDUHAIXVSV-CQSZACIVSA-N 426.470 -0.243 30 10 IBEE Cc1c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nnn1C 745161304 BQMGDXMFRRDERE-UHFFFAOYSA-N 432.462 -0.315 30 10 IBEE C#CC1(O)CN(C(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)/C=C/c2ccccc2)C1 1646381909 LGZNOAIQSVYZKF-YHVDPYDOSA-N 426.516 -0.414 30 10 IBEE C#CCN(c1nnc(COCC)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1705568745 UPTQOVDETFXMDP-HNNXBMFYSA-N 425.511 -0.700 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCOC3)n2CCCNS(C)(=O)=O)CC1 1749014929 PWJUPZQNBHJFRZ-MRXNPFEDSA-N 438.554 -0.313 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1749630082 ONGXBLGXSOETBF-MGPQQGTHSA-N 429.499 -0.843 30 10 IBEE COCCO[C@H](C)c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1771189900 ZQGWIIMEBZOUML-KBRIMQKVSA-N 431.490 -0.006 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N([C@@H]3C[C@@H]3c3ccccc3)C2)CC1 1679419824 BACUSFCJBNUYTP-GUDVDZBRSA-N 445.545 -0.062 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1705904383 NQVGSGXIOZFVSU-CXAGYDPISA-N 441.489 -0.645 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C)C1=O 1722395863 CIEAGEYWNLKFOM-JXFKEZNVSA-N 448.549 -0.448 30 10 IBEE CC(=O)N[C@H](CC(C)C)C(=O)NC(=O)[C@H](CC(C)C)N[C@H](C=O)CCCN=C(N)N 215859999 JEQVYCMCKPVWJE-BBWFWOEESA-N 426.562 -0.195 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(CC(=O)N(C)C)CC1 669808661 KQBMZZNCQVDPOU-HNNXBMFYSA-N 441.558 -0.993 30 10 IBEE C#CCn1ccc(CN(CCOC)C(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)n1 788821060 WMJYSXIXQXWBRH-INIZCTEOSA-N 435.506 -0.343 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN(CC(=O)N(C)C)CC1 1301578413 ADHRJIMRZZNWSH-UHFFFAOYSA-N 448.553 -0.454 30 10 IBEE C#CCN(c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H](CC)OC)[C@@H]1CCS(=O)(=O)C1 1539203485 QTHUBRDWUJVWPI-ZNMIVQPWSA-N 447.583 -0.060 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCO[C@]2(CCS(=O)(=O)C2)C1 1557189831 OVHBFHOTZHQRJV-GOSISDBHSA-N 441.531 -0.079 30 10 IBEE COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)N[C@@H]2CCN(O)C2=O)c1OC 1628370554 VYKBLEOIDQERGO-CYBMUJFWSA-N 429.451 -0.555 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H](C)N2CCN(c3ccccc3)CC2)CC1 1681505682 NRMRYWVEIHRDSB-IBGZPJMESA-N 448.593 -0.008 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CN(Cc3ccccc3C)CCO2)CC1 1683525789 YQXOXUZAXKBDQC-FQEVSTJZSA-N 449.577 -0.009 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC(C)(C)O)[C@@H]1CCS(=O)(=O)C1 1740627354 PQCHHCIJYUWOSE-LSDHHAIUSA-N 444.579 -0.032 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2ccc(C#N)o2)c(=O)n1CCN1CCOCC1 440371643 AMJHLYNUFZDWOI-UHFFFAOYSA-N 441.513 -0.264 30 10 IBEE Cc1cnn(C)c1C=c1sc(=C(C#N)C(=O)C2CCC2)n(CCNS(C)(=O)=O)c1=O 671654220 SFAJFTOPHAELLM-UHFFFAOYSA-N 449.558 -0.627 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCS(=O)(=O)C1 1286457195 IXTRGEHDHMKQSJ-ZIAGYGMSSA-N 433.556 -0.591 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2Cc2cc(C)on2)CC1 1286482000 ZDPRHAHBACZYEQ-KRWDZBQOSA-N 449.537 -0.289 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2C[C@H]3CC[C@H]2N(C(=O)OC)C3)CC1 1470585034 ZIPRFQXCUXOBPS-BZUAXINKSA-N 427.527 -0.352 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC 1539264972 AZCXHFOSWKZWLL-HNNXBMFYSA-N 443.551 -0.882 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)CC1 1665978519 HHLKNXBEIUORCU-UHFFFAOYSA-N 435.506 -0.224 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC1CC1 1705551061 FRSGZKCPBMRYBA-OAHLLOKOSA-N 445.567 -0.495 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](CNC(C)=O)C1 1740717144 KTWJAAZSVNFFRH-HOTGVXAUSA-N 441.579 -0.112 30 10 IBEE Cc1ncc(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)CC2)cc1C#N 489102063 MNRHRSOGXYVZOZ-OKILXGFUSA-N 443.551 -0.078 30 10 IBEE Cc1nc(S(=O)(=O)N2CCN(C(=O)C(=O)NCc3ccc(C#N)cc3F)CC2)cn1C 586863315 KSFWITHVEZXGON-UHFFFAOYSA-N 448.480 -0.111 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(S(C)(=O)=O)CC1 1286776223 KOKFFHREPGUXMV-AWEZNQCLSA-N 433.556 -0.190 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCCC 1300578563 MLGDEXLQZBARQQ-MRXNPFEDSA-N 436.538 -0.400 30 10 IBEE Cc1nnc(N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1304850076 AUJGTYWSQXSRIN-DPHDRGAJSA-N 442.524 -0.098 30 10 IBEE N#C[C@]12CN(C(=O)c3cccc(CN4CCS(=O)(=O)CC4)c3)C[C@H]1CS(=O)(=O)C2 1463162283 AWEZFHXNCQKNQI-PKOBYXMFSA-N 437.543 -0.073 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCO[C@H]2C)CC1 1539430696 LHMFNCFCBCBPER-RLFYNMQTSA-N 426.543 -0.817 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C(=O)NC)C1 1539706708 QUAAQRPYBGMHCS-UONOGXRCSA-N 428.515 -0.862 30 10 IBEE O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)N1CCS(=O)(=O)[C@@H]2COCC[C@H]21 1556961080 XVOPICTXAHGBOX-GDBMZVCRSA-N 441.531 -0.080 30 10 IBEE C#CC[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1)C(=O)OC 1556971479 ZKRHKMHMPCBSGY-GJZGRUSLSA-N 430.504 -0.551 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc3c2CCN3S(C)(=O)=O)CC1 1668634947 MJDMGYNSVYVHFH-UHFFFAOYSA-N 441.535 -0.374 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(C)(=O)=O 1690206674 WZKAIHREXFBOOF-RHSMWYFYSA-N 445.567 -0.352 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1690669775 ONHGGICFKPNUME-HNNXBMFYSA-N 432.529 -0.822 30 10 IBEE N#Cc1ccc(OCc2nnc(N3CCNC(=O)C3)n2CC(=O)N2CCOCC2)cc1 1731184559 DKQZYEBQLVNZAV-UHFFFAOYSA-N 425.449 -0.476 30 10 IBEE C=CCn1c(C(=O)NCCN2CCOCC2)cc2c(N3CCN(CCO)CC3)ncnc21 1873594038 KKGBKWOWOHCKSU-UHFFFAOYSA-N 443.552 -0.206 30 10 IBEE COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@@H]1CCCO1 505701794 ZUNJCMPCLHAAIB-GJZGRUSLSA-N 445.545 -0.215 30 10 IBEE CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)C(=O)N1CCN(c2cc(C#N)ccn2)CC1 561043553 AQBRZOYRVDDWHN-GOSISDBHSA-N 441.536 -0.339 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2cnn(C)c2)c(=O)n1C[C@@H]1CCCO1 837850108 WQWNBNIXJZCUMO-HNNXBMFYSA-N 431.518 -0.522 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)NCc2ccc(C(=O)N3CCOCC3)cc2)c(=O)n1C 1166614310 HHYHMCXXTDQHFQ-UHFFFAOYSA-N 425.445 -0.484 30 10 IBEE C#CCN1CCN(c2nnc(-c3noc4c3COCC4)n2CCCNS(C)(=O)=O)CC1 1286478526 CQGQXVBCOLYJOV-UHFFFAOYSA-N 449.537 -0.300 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCC(NS(C)(=O)=O)CC1 1690675400 ZIOOXZLXMBKJKE-UHFFFAOYSA-N 439.542 -0.779 30 10 IBEE CN1CCN(c2nnc(CN3CCCC3=O)n2CCN/C(O)=C2/N=CC=CC2=O)CC1=O 1711280826 VSPBEAWTUSSWTK-HNENSFHCSA-N 442.480 -0.795 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@@H]1COCCO1 1722296420 PSPAGNSYKYUXFX-ARFHVFGLSA-N 427.527 -0.126 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@H]1C 1722414115 VXVQAWIUHBLJSY-IAGOWNOFSA-N 440.570 -0.209 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCCO2)nnc1N1CCN(CC(=O)N(C)C)CC1 1722736625 CXZLVBFBNJFXOD-MRXNPFEDSA-N 440.570 -0.059 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1748991492 YVUNOGRSVONQNS-HOTGVXAUSA-N 435.554 -0.734 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)N3CCS(=O)(=O)CC3)n(CC)c2=O)cn1 735068400 IKIHEGIPSACPTP-UHFFFAOYSA-N 449.558 -0.704 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(=O)NCC(F)F)[C@H]1CCS(=O)(=O)C1 1358962593 SISUNRLZHYYKFF-NWDGAFQWSA-N 444.464 -0.763 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)CC1 1644281794 LUROQTCEUHRTKF-INIZCTEOSA-N 448.501 -0.368 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@H]2C1 1690288167 LAOGMHAMSJNWNM-UONOGXRCSA-N 425.515 -0.599 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1705612579 JUZQHRMLBDMTJP-QGZVFWFLSA-N 440.570 -0.207 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCC[C@H](CNS(C)(=O)=O)C1 1722692546 QHCLGABQUMPBKC-CQSZACIVSA-N 441.558 -0.516 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@]2(O)CCO[C@@H]2C)CC1 1740706614 YCVRHSQHAQLOTN-IVZHQMGZSA-N 430.509 -0.265 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1749493674 JAAZYQVKUDLUPG-CQSZACIVSA-N 433.556 -0.166 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2cccn(CC)c2=O)CC1 1760254434 XBJQNOPEHBLAMN-INIZCTEOSA-N 447.565 -0.127 30 10 IBEE CNS(=O)(=O)CCn1c(N2CCO[C@@H](C#N)C2)nnc1[C@@]1(OC(C)C)CCOC1 1769383171 XUIGRJHROCVDAC-WMLDXEAASA-N 428.515 -0.403 30 10 IBEE COc1ccc(C=NNc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1 254513932 NXJFOGLJJYVYRV-MBMVNNNZSA-N 432.393 -0.696 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(OC)CCOC1)[C@H]1CCS(=O)(=O)C1 1286388736 BDNWDWLVKQZCNA-YZVOILCLSA-N 437.522 -0.339 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C[C@@H]3CCCS3(=O)=O)CC2)c1 1642017524 WVCRYRAYSKXZAA-SFHVURJKSA-N 439.559 -0.067 30 10 IBEE CO[C@]1(CNC(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CCS(=O)(=O)C1 1644969343 XLWPLMDJGQDPDX-KRWDZBQOSA-N 429.520 -0.175 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(CCOC)CC1 1690723656 XVFQABOYKIMFGD-HNNXBMFYSA-N 426.543 -0.402 30 10 IBEE CS(=O)(=O)NCCCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)NC[C@H]2C1 1731017538 WOMDKLKCNYTTHY-INIZCTEOSA-N 444.521 -0.030 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(CC(=O)NC)CC1 1749651634 ZOFNMPDGEJFMLQ-ZDUSSCGKSA-N 441.558 -0.457 30 10 IBEE CCOc1cccc(C=NNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1 254846785 WYBPMXVJKVUEOS-LJGDNWOOSA-N 429.437 -0.135 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CC(C)C)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1300727324 WQDAMBIFSXXDQJ-FQEVSTJZSA-N 437.566 -0.008 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccccc2S(=O)(=O)CCN(C)C)CC1 1471450722 HXVXBWHBFFZSRZ-UHFFFAOYSA-N 442.563 -0.753 30 10 IBEE C#CC[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c1ccccc1)C(=O)OC 1556971481 ZKRHKMHMPCBSGY-LSDHHAIUSA-N 430.504 -0.551 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H](C)N2CCN(C(=O)OC(C)(C)C)CC2=O)CC1 1632623876 JVJRDVQFALOEFK-QGZVFWFLSA-N 449.552 -0.262 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C2CC2)C1=O 1705551105 GPUCXXGOTMDNRO-DNVCBOLYSA-N 436.538 -0.309 30 10 IBEE C#CCN(CC#C)c1nnc(-c2ccc(-n3cnnn3)cc2)n1CCNS(C)(=O)=O 1705576432 LBEPWNDCBQTNQN-UHFFFAOYSA-N 425.478 -0.457 30 10 IBEE COCC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2Cc2ccc(C#N)o2)CC1 1770677366 CHNJFNVHMSZCIE-AWEZNQCLSA-N 448.505 -0.012 30 10 IBEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12 105005289 OFVLGDICTFRJMM-SODSWMCKSA-N 444.440 -0.214 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 572684842 VNBHUDLEBDYUIS-KGLIPLIRSA-N 448.571 -0.685 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](CC(C)C)C(=O)N2CCOCC2)CC1 1252251845 RMFZTEUPALFEON-INIZCTEOSA-N 429.543 -0.945 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)COCCO1 1286409533 NREPFUFIDHCNPZ-VQIMIIECSA-N 437.522 -0.511 30 10 IBEE C=CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(CC(=O)N2CCOCC2)CC1 1327102032 LWIZVZZTZZKWAI-MRXNPFEDSA-N 438.554 -0.653 30 10 IBEE COC(=O)[C@@H](CC1OCCO1)NC(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 1455067600 WKNJBXWTEYPQEA-CYBMUJFWSA-N 425.463 -0.074 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCO[C@](COC)(C(=O)OC(C)(C)C)C2)C1=O 1470694813 NVLMZQNFASDYGC-LJQANCHMSA-N 425.438 -0.451 30 10 IBEE C=C(Cl)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(CC(=O)N(C)C)CC1 1507852968 FYELYVDFXPYAKQ-ZDUSSCGKSA-N 433.966 -0.149 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCc2c(C)nc3c(c(O)nn3C)c2C)CC1 1558073529 VEOCYXJRQMMBTN-UHFFFAOYSA-N 434.522 -0.165 30 10 IBEE C#CCN(c1nnc(CC)n1C[C@H]1CCCN1S(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1740626690 VXLIASOWSSITFQ-CABCVRRESA-N 429.568 -0.109 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2ccc(C)o2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1740987884 NRMKLJFUUQOOSL-CQSZACIVSA-N 448.505 -0.406 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@H](COC)OC)[C@H]1CCS(=O)(=O)C1 1760189698 VOIPNZOOWOTOMS-ZNMIVQPWSA-N 425.511 -0.483 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1760522758 YKPDKPZPARZNCQ-ZIAGYGMSSA-N 445.567 -0.504 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CCO[C@]2(CCOC2)C1 1760555772 MXLDROPSGSVGJZ-KBXCAEBGSA-N 425.511 -0.174 30 10 IBEE C#CCN(C(=O)CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)[C@@H]1CCS(=O)(=O)C1 757907125 ZVOHGOCXVXJJPX-OAHLLOKOSA-N 441.531 -0.684 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)COCCO1 1286409532 NREPFUFIDHCNPZ-QFBILLFUSA-N 437.522 -0.511 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1300763132 NJUGWLQHCTZGIC-LSDHHAIUSA-N 440.551 -0.294 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2c(C)[nH]c(C(=O)OCC)c2C)CC1 1561869754 BDVWFWHMJLJQGO-UHFFFAOYSA-N 432.524 -0.418 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)NC2CCN(C(=O)C3CCCCC3)CC2)c(=O)n1CCO 1614875946 ZKQBAFUETSBKCC-UHFFFAOYSA-N 445.520 -0.130 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN([C@]3(C(=O)OC)CCOC3)CC2)c1 1641763545 GAJCMNUDFFRHOH-HXUWFJFHSA-N 435.502 -0.312 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@]2(OCC)CCOC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1690034474 JAEJGALKYKSSJD-VQTJNVASSA-N 436.534 -0.057 30 10 IBEE C=CCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN1CCN(CCO)CC1 1870541427 DVGKGHARUCXRSD-IBGZPJMESA-N 434.537 -0.182 30 10 IBEE C=C[C@]1(CO)COCCN1S(=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O 2270516672 XBWYXMPEMHRDHB-QAPCUYQASA-N 428.463 -0.055 30 10 IBEE CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN3CCOC[C@H]3C2)cc1 755425226 SMPKWXQXDHJNRD-USCXLKSCSA-N 449.533 -0.019 30 10 IBEE CC(=O)NCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C#N)CC1 1508393226 CWMWJJWQEJCODE-INIZCTEOSA-N 439.542 -0.123 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC 1539264973 AZCXHFOSWKZWLL-OAHLLOKOSA-N 443.551 -0.882 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N[C@H](C)CC)cc2)CC1 1643372328 GXKTZTJLOSNYKK-OAHLLOKOSA-N 442.563 -0.011 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)c2ccco2)CC1 1740690774 NOBNDWDCGNCYFZ-HNNXBMFYSA-N 449.537 -0.334 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCOC)CC1 1286486019 FQDZWXXIBUVCLS-AWEZNQCLSA-N 426.543 -0.109 30 10 IBEE C=CCNC(=O)Cn1c(N2C[C@@H](O)[C@H](CC(=O)OC)C2)nnc1[C@]1(OCC)CCOC1 1508096725 CNWOQPJQOFAXPE-SXGZJXTBSA-N 437.497 -0.407 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCc2noc(CC)n2)CC1 1588743116 XTHSNVYYSVDVSP-CQSZACIVSA-N 436.542 -0.168 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1588923733 KTCSMUQKEJJTLH-HOCLYGCPSA-N 448.549 -0.370 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)CC1 1636475854 ZWYYJQQHIDGKRM-UHFFFAOYSA-N 435.531 -0.062 30 10 IBEE C#CCN(c1nnc(C(C)C)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1722359190 QYWJTXWOGWFCHX-PBHICJAKSA-N 430.552 -0.422 30 10 IBEE COC(=O)C(C)(C)N1CCN(C(=O)C(=O)Nc2nn(-c3ccc(C#N)cn3)cc2C)CC1 441637419 VHBNCRDZQJTHHE-UHFFFAOYSA-N 439.476 0.482 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N(c3c(F)cccc3F)C2)CC1 1312400509 KNSFGJOTWBEMBD-CYBMUJFWSA-N 441.460 -0.135 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCN(C)C)C1=O 1527057381 IWWXKFINSKKOOS-KRWDZBQOSA-N 441.488 -0.406 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1595477773 ZMUPXKPQFNMIQH-UKRRQHHQSA-N 436.542 -0.633 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2CCOC[C@@H]2C1 1690155634 MAWXLVNCAAWWHZ-CABCVRRESA-N 428.584 -0.225 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1722365983 GTOQODJKHCEVNO-QWHCGFSZSA-N 431.465 -0.210 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](Cn2cccn2)C1 1740963201 CUEGXATULHZASA-MRXNPFEDSA-N 428.497 -0.195 30 10 IBEE N#Cc1ccc(CNC(=O)C(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)c(F)c1 586858615 GMZZWQPAIDWXMZ-UHFFFAOYSA-N 439.451 -0.041 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NCCC 1286410822 WYFZQYWXTZJWAO-MRXNPFEDSA-N 436.538 -0.400 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCS(=O)(=O)C1 1300308382 BVMZVMUKYOTSBA-RRFJBIMHSA-N 445.567 -0.496 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCO2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1301520599 JKYTVPWYPBGVIB-OAHLLOKOSA-N 431.497 -0.641 30 10 IBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(S(=O)(=O)C2CC2)CC1 1470192641 CDQYEUPCZQXGAZ-ZDUSSCGKSA-N 426.520 -0.139 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H](C)[C@H](O)CN(C)C(=O)OC(C)(C)C)CC1 1471450815 JQIFDBYIBAHEDE-LSDHHAIUSA-N 432.543 -0.538 30 10 IBEE Cc1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1511893917 ALPPBNBUDTXAOT-VHEBQXMUSA-N 428.497 -0.486 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCC(=O)N2)n1CCN/C(O)=C1/N=CC=CC1=O 1539413524 LSJKSPIVOCNVJW-STGLLQLASA-N 427.465 -0.158 30 10 IBEE C#CC1(O)CN(C(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccc(Cl)cc2)C1 1653281212 AQSGKYHSZNWSDZ-CQSZACIVSA-N 434.923 -0.372 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1705638637 RETQFSXOEXEDSR-IRXDYDNUSA-N 429.525 -0.521 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](CNC(C)=O)C1 1740709837 RTZAFZIWRDTGIH-DZGCQCFKSA-N 444.583 -0.404 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(C)C(=O)C1 1740986420 XEDHANOEEYUAGC-UHFFFAOYSA-N 433.494 -0.195 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCNC(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 1748820790 IRJPYOFDGRJAHO-MRXNPFEDSA-N 448.549 -0.447 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCS(=O)(=O)CC 1760154214 BSPNKTYRXBODOC-OAHLLOKOSA-N 447.583 -0.105 30 10 IBEE CN1C(=O)N(C)C(=O)C2(Cc3cc(/C=C4\C(=O)COC4=O)ccc3N3CCOC[C@@H]32)C1=O 102711594 KJXNOCOFJLBIHT-LEHPZIBWSA-N 439.424 -0.006 30 10 IBEE C#CCNC(=O)CN1CCN(CC(=O)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)CC1 728571127 WBBCOOFGLQTBBH-UHFFFAOYSA-N 441.580 -0.076 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)N2CCC(C(=O)NCCC(C)C)CC2)c(=O)n1CCO 1166714294 QUIDABOHEDBJNN-UHFFFAOYSA-N 433.509 -0.417 30 10 IBEE C=C(Cl)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@@H]2C1 1301043787 DLDGGMVIXZEYFE-OLZOCXBDSA-N 445.933 -0.423 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N(C)C 1539325341 HLFYTRKEUACUOY-MRXNPFEDSA-N 436.538 -0.448 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)CC1 1643372639 VFQQDGMIXJGGMO-ZDUSSCGKSA-N 432.499 -0.945 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NC(C)C 1748670991 FWENTKBQXCIBPK-GJZGRUSLSA-N 426.543 -0.016 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@]2(CCO[C@@H]2C)C1 1749670777 WDKFGSPDRDOARF-SPYBWZPUSA-N 439.538 -0.133 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)CC1 29970800 CHTZIZWOFBOPPI-UHFFFAOYSA-N 442.563 -0.264 30 10 IBEE CCn1cc(C=c2sc(=C(C#N)C(=O)NCCCOC)n(C[C@@H]3CCCO3)c2=O)cn1 732561094 GZWRINUBZPHDTF-INIZCTEOSA-N 445.545 -0.039 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)(C)C)c2)c(=O)n1CCN1CCOCC1 917770051 ULZKOMIWLKUQKC-UHFFFAOYSA-N 444.561 -0.557 30 10 IBEE C[C@H](Oc1ccccc1C#N)C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 919816720 JWSFGDUNRMHBKP-GOEBONIOSA-N 441.531 -0.013 30 10 IBEE N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCS(=O)(=O)C[C@@H]2CCO)CC1 1308095263 ZSJACVUNIUVCAF-HOTGVXAUSA-N 426.564 -0.062 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN2CCOC[C@@H]2C)CC1 1507722419 WMDIFKNPUPLSSF-DLBZAZTESA-N 439.586 -0.636 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCN2CCN(C(C)=O)CC2)CC1 1588865183 QHMINXYOVKHZSO-UHFFFAOYSA-N 442.568 -0.680 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(=O)(=O)CC 1689966614 XEWPOHZVPBDTFR-AWEZNQCLSA-N 448.571 -0.990 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCC(=O)NC(C)C)[C@H]1CCS(=O)(=O)C1 1705558810 JAYSUFRAAZMGHE-HNNXBMFYSA-N 438.554 -0.042 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(CC(=O)N(C)C)CC1 1705936441 QXVZAKDYCDORAI-INIZCTEOSA-N 440.570 -0.407 30 10 IBEE C#CCN(CC#C)c1nnc(-c2cnccn2)n1CCNS(=O)(=O)Cc1ccon1 1722379545 SQASNAUCQGZIMI-UHFFFAOYSA-N 426.462 -0.085 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1760145832 WFJDIUHSBHPQSO-KBPBESRZSA-N 432.572 -0.180 30 10 IBEE N#CCn1c(CN2CCN(S(=O)(=O)N3CCOCC3)CC2)nc2ccccc2c1=O 914788046 TUDDRKBHVGRPEB-UHFFFAOYSA-N 432.506 -0.385 30 10 IBEE C#CC[C@@H](NS(=O)(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1)C(=O)OC 1191202733 VOOHDQLDLJCEAK-OAHLLOKOSA-N 430.504 -0.141 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)CC1 1194096309 FZMXLOJMCNXZOB-CQSZACIVSA-N 440.547 -0.242 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCc1n[nH]c(C)n1)[C@H]1CCS(=O)(=O)C1 1300491296 GMBJOEFPSPUYQA-UONOGXRCSA-N 432.510 -0.475 30 10 IBEE C=CCNC(=O)Cn1c(CC(C)C)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1301502932 SWIFDSLLZNTYHH-UHFFFAOYSA-N 433.557 -0.240 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@H](C#N)C2)n1CCCNS(C)(=O)=O 1302311228 JVGCATDCUISURI-ZNMIVQPWSA-N 428.515 -0.330 30 10 IBEE CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 1584465308 MSKLVPMRXAGZNO-XHSDSOJGSA-N 429.539 -0.093 30 10 IBEE C#CCN1CCC[C@H](NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)C1 1634555151 RMTOUSQXYWXJHW-FUHWJXTLSA-N 441.575 -0.018 30 10 IBEE Cc1ccc(C(=O)N2CCS(=O)(=O)[C@@H]3COCC[C@H]32)cc1S(=O)(=O)NCC#N 1637634982 HJUDZESOCIXPEW-GDBMZVCRSA-N 427.504 -0.175 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CC1(O)CCOCC1)[C@@H]1CCS(=O)(=O)C1 1740621958 QUYUKRDOYWTGIH-MRXNPFEDSA-N 434.522 -0.153 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCS(C)(=O)=O 1740640200 JECNPXPFALMQML-HNNXBMFYSA-N 443.551 -0.882 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1C[C@H]1CCCO1 743727679 CLARVAIOUQMIOU-MRXNPFEDSA-N 445.545 -0.039 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(NC(C)=O)ccc2OC)CC1 1464366366 ATWKEIKDCYZRKB-UHFFFAOYSA-N 430.508 -0.573 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCOCC1 1507652576 HQLSEBHCJJDEDN-INIZCTEOSA-N 437.522 -0.775 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1C[C@@H](O)[C@H](CC(=O)OC)C1 1588984879 LKCNLYREHDOUCD-MGPQQGTHSA-N 445.567 -0.385 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC1([S@@](C)=O)CC1)[C@H]1CCS(=O)(=O)C1 1689978030 KCBMFQOWINSVRQ-HJFSHJIFSA-N 441.579 -0.046 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1740958498 BORKJQGUGFYYGF-AWEZNQCLSA-N 434.526 -0.197 30 10 IBEE CC(C)NC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H](C)CC#N 1761267452 FOEIXRJAAFQEPK-UONOGXRCSA-N 427.531 -0.126 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1286820535 MXCBVHRGADQJOP-MCIONIFRSA-N 432.524 -0.658 30 10 IBEE C#CCN(C)c1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1CCS(=O)(=O)NC 1507606763 WRMUMZMSWWRYIM-UHFFFAOYSA-N 440.551 -0.186 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](OC)C1 1740960355 PWROLEBJKKORBD-KGLIPLIRSA-N 428.515 -0.862 30 10 IBEE C#CCN(c1nnc(C)n1CCS(=O)(=O)N1CCSCC1)[C@H]1CCS(=O)(=O)C1 1300484040 QPIWCQOVZZXGSK-HNNXBMFYSA-N 447.608 -0.408 30 10 IBEE N#C[C@]12CN(C(=O)c3cc(S(=O)(=O)N4CCSCC4)c[nH]3)C[C@H]1CS(=O)(=O)C2 1304272940 UHAOXHLLPHSQHO-BLLLJJGKSA-N 444.560 -0.237 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2cccc(C(N)=O)c2)CC1 1359028733 CLVOCCOOSDIRNU-OAHLLOKOSA-N 445.549 -0.209 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2ccc(S(=O)(=O)NC[C@@H](C)O)cc2)CC1 1464847571 PCGKQSUCJXGJQU-MRXNPFEDSA-N 436.534 -0.757 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2sccc2S(=O)(=O)C(F)F)CC1 1471451281 QXORYXHXQKUULW-UHFFFAOYSA-N 427.476 -0.030 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)NCCC 1507538589 NROLOBRCAOZDFP-HUUCEWRRSA-N 426.543 -0.015 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cn2nc(C(F)(F)F)c3c2CCOC3)CC1 1558075217 PULDEJXWMBSABO-UHFFFAOYSA-N 435.428 -0.414 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCS(=O)(=O)[C@@H]2COCC[C@H]21 1570201412 APCQQAZCHJYXHK-APHBMKBZSA-N 427.504 -0.360 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2nc3cc(OC)c(OC)cc3n(C)c2=O)CC1 1632966206 KTVGUKMHCKTECY-UHFFFAOYSA-N 449.489 -0.824 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)CC1 1644281456 BTFUSJJMDJJESW-RDTXWAMCSA-N 425.511 -0.901 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(CCS(C)(=O)=O)C1CC1 1705902548 GUDZAQAOENANEE-CYBMUJFWSA-N 445.567 -0.504 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCOC)[C@H]1CCS(=O)(=O)C1 1740626609 MIGDIMDRIJWKHS-CABCVRRESA-N 430.552 -0.157 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@](C)(O)CCOC 1286448372 SSSYYMMUCQHCAE-QAPCUYQASA-N 429.543 -0.142 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C(F)(F)F)C1 1286780138 MIYGGQOYDWHVFQ-QWRGUYRKSA-N 440.448 -0.042 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1300630823 GTTWIQXCFSRTDI-OAHLLOKOSA-N 426.543 -0.061 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(OC)c(-n3nnnc3C)c2)CC1 1310243424 JPUBZQLDFYEOAO-UHFFFAOYSA-N 434.482 -0.404 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)CC)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1359292169 JKKDZORVEGRGPD-INIZCTEOSA-N 447.540 -0.399 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCN/C(O)=C1\N=CC=CC1=O 1722383615 PPFUNCDOBJSXAU-QFPXGYFVSA-N 442.501 -0.221 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCCN1CCOCC1 1741945646 VLAFTBWGWMAGME-HZPDHXFCSA-N 441.558 -0.271 30 10 IBEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN(CCO)CCO)cc1=O 1870560206 LZYHBILVOGEAAG-UHFFFAOYSA-N 435.502 -0.657 30 10 IBEE COCCn1cc(C=c2sc(=C(C#N)C(=O)NC3CC3)n(C[C@@H]3CCCO3)c2=O)cn1 743728335 JHLZNCXOFHMIIG-INIZCTEOSA-N 443.529 -0.287 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1286389192 GYKUDSYCLONWIJ-KGLIPLIRSA-N 443.551 -0.709 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[S@](=O)CC 1300579388 URWNAZFQBFUIDE-DEXQXJORSA-N 441.579 -0.158 30 10 IBEE CN(C)C(=O)CN1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC1 1314643459 MDCQBTGPCDCEIK-ZZEZOPTASA-N 442.524 -0.108 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(CS(C)(=O)=O)cc2)CC1 1464367650 IXUJYHODABQBNW-UHFFFAOYSA-N 435.549 -0.995 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)Nc2ccccn2)n1C[C@@]1(O)CCS(=O)(=O)C1 1539396861 SEEXXMILXDVFEM-IBGZPJMESA-N 448.505 -0.439 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCNS(=O)(=O)c2ccc(C)cc2)CC1 1563531482 CDXCUDMBJNYZSR-UHFFFAOYSA-N 443.551 -0.932 30 10 IBEE N#CCC(=O)N1CCN(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1658694409 WXDUWBDRQVTLSA-UHFFFAOYSA-N 449.533 -0.618 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(c2nccc(OC)n2)CC1 1705895260 ZQYMQHADKFPARF-UHFFFAOYSA-N 443.512 -0.156 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1NC(=O)CC1(C)C 1300309170 GFJAGCMHOAXASY-ZNMIVQPWSA-N 438.554 -0.016 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)N2CCCC2)n1C[C@]1(O)CCS(=O)(=O)C1 1539392885 YMIZVSUVUBENFT-GOSISDBHSA-N 425.511 -0.850 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@H]2CCCN(CCNC(=O)OC(C)(C)C)C2=O)CC1 1635993039 GQCJEKKCSBHLHB-QGZVFWFLSA-N 449.552 -0.357 30 10 IBEE C#CCN(CCOC)c1nnc([C@@]2(OCC)CCOC2)n1C[C@@]1(O)CCS(=O)(=O)C1 1690095196 IEDOFUKBUBFRHI-RBUKOAKNSA-N 442.538 -0.434 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cnn(CC)c1 1722384211 OJHXAAJKOWDJLT-KRWDZBQOSA-N 431.522 -0.052 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN(C(C)=O)C[C@H]1C 1740951724 MECRWNXZIPEDOJ-OLZOCXBDSA-N 427.531 -0.753 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N[C@@H](C)CC 1748791256 QLUPUDQJJMSPPU-LSDHHAIUSA-N 426.543 -0.015 30 10 IBEE C=C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC2(O)CCS(=O)(=O)CC2)CC1 1749286676 PFNHJCUOGGTZEA-AWEZNQCLSA-N 447.583 -0.016 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccccc2F)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1760520508 QBSTZOQDQILZGM-CYBMUJFWSA-N 427.440 -0.467 30 10 IBEE CNC(=O)CN1C(=O)[C@H](CC(=O)NCCN(C)C)SC1=Nc1ccc(C(N)=O)cc1 730145282 YYGQJVBMNYNFRH-AWEZNQCLSA-N 434.522 -0.469 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(N3CCOCC3)CCCCC2)CC1 1311343431 IXLZMJKLCIUNSB-UHFFFAOYSA-N 427.571 -0.184 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)NC[C@@H](NS(=O)(=O)N(C)C)C2CCCC2)C1=O 1570242718 RGYXVEWACJPLCX-CYBMUJFWSA-N 429.499 -0.966 30 10 IBEE C#CCN1CCN(c2nnc(Cc3cccnc3)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1588848260 BTHACQNSRWCBOJ-FQEVSTJZSA-N 430.534 -0.431 30 10 IBEE C#CCN(CCOC)c1nnc([C@@]2(OCC)CCOC2)n1C[C@]1(O)CCS(=O)(=O)C1 1690095197 IEDOFUKBUBFRHI-RTBURBONSA-N 442.538 -0.434 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCN(C(C)=O)CC1 1705598644 NSGBZOSDXZSOLQ-IBGZPJMESA-N 446.577 -0.193 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@@H]1COCCO1 1722296423 PSPAGNSYKYUXFX-XHSDSOJGSA-N 427.527 -0.126 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCC2(CC1)NC(=O)N(C)C2=O 1722701834 GAMICGPCUOAXHM-UHFFFAOYSA-N 444.496 -0.777 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCNC(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 1740622208 ASOCMFPCYKQBDV-CABCVRRESA-N 434.522 -0.618 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O 2255698381 PPPDZMWKPOKQHF-NEPJUHHUSA-N 437.306 -0.176 30 10 IBEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(O)nc(N)nc43)[C@H](O)[C@@H]2O)cc1 257374092 ABXIVLODWQEOCW-XQCUEUFKSA-N 437.434 -0.553 30 10 IBEE Cn1nccc1CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 769330803 JZKMWNNPMIMONB-UHFFFAOYSA-N 431.474 -0.089 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCO2)CC1 802681653 FULWXBYYNOZLHA-SJORKVTESA-N 438.554 -0.455 30 10 IBEE C#CCN(C(=O)NC1CCN(S(=O)(=O)C2CCOCC2)CC1)[C@H]1CCS(=O)(=O)C1 1468916698 AGULAQVVSOWESH-INIZCTEOSA-N 447.579 -0.209 30 10 IBEE N#C[C@]12CN(C(=O)c3ccccc3S(=O)(=O)N3CCOCC3)C[C@H]1CS(=O)(=O)C2 1653069466 NIXKZHXNSTXFLN-KBXCAEBGSA-N 439.515 -0.282 30 10 IBEE C=CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1690746567 CWNIMMVUEGJDCC-KBPBESRZSA-N 444.583 -0.158 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCNC(=O)C1CC1)[C@@H]1CCS(=O)(=O)C1 1722358192 DUSIBAKGWHLHQK-MRXNPFEDSA-N 448.549 -0.333 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)CC)CC1 1722430896 KBWXFJCVMGUENR-AWEZNQCLSA-N 432.572 -0.922 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)CC[C@H]2C1 1740986100 SFHCYZRLFWVORF-HNNXBMFYSA-N 436.538 -0.074 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](COC)C1 1749670799 WLTYSYYDEMRGGN-CABCVRRESA-N 442.542 -0.614 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@](C)(O)CCOC)CC1 1760254210 RFEAEWOAGJNYET-QAPCUYQASA-N 428.559 -0.569 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnn(C)c2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1286818044 AXUIQLPGARGKCY-CQSZACIVSA-N 428.540 -0.097 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC(NS(C)(=O)=O)CC1 1300380505 CJPYNMOCOYYVJT-ZDUSSCGKSA-N 432.572 -0.180 30 10 IBEE Cc1nnc(N2CCN([C@H](C)C(=O)NC3CC3)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1304850078 AUJGTYWSQXSRIN-NXHAUGRDSA-N 442.524 -0.098 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1507725389 URKPQXXTFBXXSF-QGZVFWFLSA-N 432.554 -0.142 30 10 IBEE C#CCCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@]1(OC(C)C)CCOC1 1722341406 XLEQZPZYCUJPCO-KKSFZXQISA-N 430.509 -0.121 30 10 IBEE C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(=C(N)O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21 2053598511 UEVKMCOZLJYVNG-VZBACUBKSA-N 444.440 -0.504 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)N3CCSCC3)n(CC(N)=O)c2=O)cn1 735068530 JMNOJNZUIFZBBT-UHFFFAOYSA-N 446.558 -0.920 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)COC(=O)[C@@H]2CCNC(=O)CC2)CC1 815423540 IKIVEISJBXZTKM-HNNXBMFYSA-N 448.501 -0.149 30 10 IBEE CC(=O)NCc1ccc(S(=O)(=O)NCC(=O)N2CCN(C(=O)CC#N)CC2)s1 1294721187 DSRPYVCVNBQOAY-UHFFFAOYSA-N 427.508 -0.753 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1300310891 PQQLZURTYVALBM-GJZGRUSLSA-N 445.567 -0.330 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)NCC2CC2)CC1 1300729219 RAYQULXYERZTMM-UHFFFAOYSA-N 441.536 -0.108 30 10 IBEE C=C(Cl)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1301036290 BSZUMPUXHSWGBO-LBPRGKRZSA-N 449.903 -0.552 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2nc3c(s2)CS(=O)(=O)CC3)CC1 1310866856 RDOBXTPYAQHATH-UHFFFAOYSA-N 433.537 -0.769 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1359300644 HGJAQCJSXRSWKZ-UONOGXRCSA-N 437.526 -0.962 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC=C 1507772326 JEKHDTIXULTYBG-HNAYVOBHSA-N 436.538 -0.095 30 10 IBEE CCS(=O)(=O)NCCn1c(N2CCO[C@H](C#N)C2)nnc1[C@@]1(OC(C)C)CCOC1 1617405149 ZIRAJYZGQYATJJ-CRAIPNDOSA-N 442.542 -0.013 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)(C)C 1722351093 GONABHGLDGRKIH-CQSZACIVSA-N 426.543 -0.157 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCCS(=O)(=O)C1 1722353752 ZNPSONGCHCSDLD-CABCVRRESA-N 445.567 -0.495 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCOCCOC)[C@H]1CCS(=O)(=O)C1 1740616011 PQEXBYNGPNITMQ-INIZCTEOSA-N 439.538 -0.196 30 10 IBEE C=CCNC(=O)CN1CCN(c2ccnc(N3CCN(CC(=O)NCC=C)CC3)n2)CC1 796497700 CXHGDCXCSCLJDW-UHFFFAOYSA-N 442.568 -0.675 30 10 IBEE Cn1nc(I)cc1C(=O)N1CC(n2cc(C#N)c(O)nc2=O)C1 1159490189 NJMHISZSKUINAI-UHFFFAOYSA-N 426.174 -0.144 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CC1(C(N)=O)CCOCC1 1286466180 DPBVFTKQCNYCRP-OAHLLOKOSA-N 439.538 -0.452 30 10 IBEE CCOCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1297491489 OGUHRHHXODLODH-CABCVRRESA-N 428.515 -0.234 30 10 IBEE CN1C[C@H](C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)N(C(=O)OC(C)(C)C)CC1=O 1304272317 RNYBSKURHTWKSK-VEVIJQCQSA-N 426.495 -0.539 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1508143836 OYINVPXOZKTAEE-AWEZNQCLSA-N 445.567 -0.375 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H](CC)OC)CC1 1539452390 RHTYOVQNWCCVES-DLBZAZTESA-N 440.570 -0.209 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](C)N2CCN(c3ccccc3)CC2)CC1 1681505683 NRMRYWVEIHRDSB-LJQANCHMSA-N 448.593 -0.008 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN(S(=O)(=O)C(C)(C)C)CC2)CC1 1686090554 YAVQKULHXICSEH-UHFFFAOYSA-N 449.599 -0.626 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C2CC2)C(=O)C1 1690661093 UOZPDXDFOSIYDB-GFCCVEGCSA-N 425.515 -0.999 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H]2[C@@H](CC(=O)N2C)C1 1749669178 HZIKZQRVLPFMND-SOUVJXGZSA-N 436.538 -0.461 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2CCCNS(C)(=O)=O)CC1 1760268868 QOOAWEOLIDJXJU-UHFFFAOYSA-N 448.553 -0.416 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1760521187 LYCBMVMKYNEHRU-AWEZNQCLSA-N 427.469 -0.882 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc(NS(C)(=O)=O)c(F)c2)CC1 433621443 IYAANBLEXQZGMV-UHFFFAOYSA-N 434.515 -0.194 30 10 IBEE CCC(=O)N1CSC[C@@H]1C(=O)NCC#CCNC(=O)[C@H]1CSCN1C(=O)CC 680339493 HUSXADZVJGSHHV-ZIAGYGMSSA-N 426.564 -0.155 30 10 IBEE N#C[C@H]1CN(C(=O)C(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)CCN1C1CC1 782806465 AUWBVEXIOAJDLN-INIZCTEOSA-N 428.497 -0.182 30 10 IBEE Cn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)/C=C\c3ccccc3)CC2)c1=O 828511147 KAOQPKVXDUNZLQ-GHXNOFRVSA-N 443.485 -0.436 30 10 IBEE N#Cc1cn(CCC(=O)NC[C@H]2CN(C(=O)c3ccccc3)[C@H]3CCN2C3)c(=O)nc1O 1636579684 RPBZZJLUAWQXPQ-ROUUACIJSA-N 436.472 -0.074 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCS(=O)(=O)Cc2cccc(C)c2)CC1 1650849202 XOCUHBKTVFMMMD-UHFFFAOYSA-N 427.548 -0.088 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(C(=O)N3CCOCC3)c2)CC1 1686218809 JNXBAITZWZIBHZ-UHFFFAOYSA-N 449.533 -0.546 30 10 IBEE CN(C)C(=O)CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1710980460 FULNFVPVLDFDPT-INIZCTEOSA-N 436.476 -0.558 30 10 IBEE NN=C1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@H](O)[C@@H]3C[C@H]12 256412822 DXWDOUNTOWSVNE-JFGYSCRMSA-N 449.803 -0.507 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)CC1 742501736 XYZSHOHRIAGWPA-HNNXBMFYSA-N 433.534 -0.050 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)CC1 1309598597 UHQSKXMGMANIBT-MRXNPFEDSA-N 444.554 -0.681 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)N1CCOCC1 1359056438 FLTPSPDQRCTUIW-OAHLLOKOSA-N 441.579 -0.158 30 10 IBEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@@H](C#N)C1 1359133212 NFCHCARGXGRZPX-JKSUJKDBSA-N 440.526 -0.068 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CCN(C)CCOC)[C@@H]1CCS(=O)(=O)C1 1539216949 YCPMSNTWMFIOLD-MRXNPFEDSA-N 433.538 -0.060 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1540869731 VEOFGGDOKJRNNQ-LSDHHAIUSA-N 431.497 -0.641 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C(=O)NC 1722333314 VGWYCHKQNSQWMR-LSDHHAIUSA-N 426.543 -0.157 30 10 IBEE C#CCN(c1nnc(-c2cccn2C)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1300487126 GRVNRYLBYNJZLL-AWEZNQCLSA-N 440.551 -0.541 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2n[nH]c(C)c2I)CC1 1302923654 CBXSWZYIYNXAMQ-UHFFFAOYSA-N 437.263 -0.452 30 10 IBEE Cn1ncc(Br)c1C=c1sc(=C(C#N)C#N)n(CCS(C)(=O)=O)c1=O 1320875469 KVQKKXSSMMGKEN-UHFFFAOYSA-N 442.320 -0.523 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCC(CNS(C)(=O)=O)CC1 1359298329 VZOZDRZQJSBROW-UHFFFAOYSA-N 434.526 -0.197 30 10 IBEE CC(C)(C)OC(=O)N1CCN(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)C(=O)C1 1462995921 BCEHSHUJZKFOFH-UGSOOPFHSA-N 426.495 -0.538 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCC(=O)N2)n1 1507717672 XQWYKSKPBPRMRU-NVXWUHKLSA-N 440.508 -0.010 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(C(=O)OC)c([N+](=O)[O-])c2)CC1 1662385983 USEPRRJSYDWCQL-UHFFFAOYSA-N 438.462 -0.173 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OCCOCC)cc2)CC1 1665749754 DLSLEQJSGCCYSN-UHFFFAOYSA-N 431.536 -0.124 30 10 IBEE C#CCCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC2CC2)CC1 1689888127 BCSDGMQPACPNAR-INIZCTEOSA-N 427.509 -0.040 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CC(=O)N2CCOCC2)CC1 1722447536 JDXLUGRBPQBFKG-MRXNPFEDSA-N 443.508 -0.946 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)CCCC(=O)NC 1748751078 BOMOJPWTROAFNU-OAHLLOKOSA-N 426.543 -0.013 30 10 IBEE C#CCN(c1nnc([C@H]2CCCO2)n1CCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1760192519 JQJNBMNVNZVFIH-UONOGXRCSA-N 431.540 -0.695 30 10 IBEE C#CCN(C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@H]1CCS(=O)(=O)C1 729331337 BPSDJTAHKHARIV-HNNXBMFYSA-N 439.515 -0.930 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCN2C)CC1 1455116366 YCVCOWKKWFKAGX-OAHLLOKOSA-N 429.543 -0.851 30 10 IBEE C#CCN(CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1539342893 BHGYZCNTAOGDHS-ZDUSSCGKSA-N 433.556 -0.713 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCNS(=O)(=O)c2ccccc2F)CC1 1588199241 KGGFJCKLDWCXKS-UHFFFAOYSA-N 432.499 -0.894 30 10 IBEE CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)N1CC2(C[C@H](O)CNC2=O)C1 1634492644 RVSJVTFJRXQIQG-ZFWWWQNUSA-N 434.518 -0.151 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCS(=O)(=O)C[C@H]2CC(=O)OC)c1 1648600179 JYFYBAJJGQDYHA-CQSZACIVSA-N 428.488 -0.600 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(N3CCOCC3)CC(OCC)C2)CC1 1681965152 ZBURRSSGIHGFDY-UHFFFAOYSA-N 443.570 -0.949 30 10 IBEE C#CCCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1722319442 ZMPOPZKHKRYRNV-UHFFFAOYSA-N 440.512 -0.461 30 10 IBEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865725563 FLLOFZXGXGZONR-IUODEOHRSA-N 442.472 -0.160 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)CC1 1222868140 SVEOXNVMVOOUSG-UHFFFAOYSA-N 443.551 -0.768 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC(C(=O)OC)CC1 1359292536 RSFFDZDKIHXNEE-GFCCVEGCSA-N 428.515 -0.420 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1359321079 ZSQWBYWLZRNAQE-QWQRMKEZSA-N 425.511 -0.440 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(CC(=O)OC(C)(C)C)C2=O)CC1 1636479717 DNJNHBUFFKQZEW-OAHLLOKOSA-N 442.538 -0.822 30 10 IBEE O=C1C=CC=N/C1=C(/O)NCCn1c(C(=O)N2CCCC2)nnc1N1CCS(=O)CC1 1698520677 OKINZYCJJBGZSR-BMRADRMJSA-N 447.521 -0.391 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(CN3CCCC3=O)n2CC(=O)NC(C)C)CC1 1705651181 MVHWJLCGXPIZQI-UHFFFAOYSA-N 429.525 -0.109 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(CCOC)[C@@H](C)C1 1760522336 RBXURQLOUGBOHR-HOTGVXAUSA-N 440.570 -0.361 30 10 IBEE CS(=O)(=O)NCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@H](C#N)C1 1771366385 OEQYQXUCISMINQ-CABCVRRESA-N 436.542 -0.655 30 10 IBEE COc1ccc(C(=O)N2CCN(C(=O)CC#N)CC2)cc1S(=O)(=O)N1CCOCC1 503626354 IQMYIIVIHZCDBI-UHFFFAOYSA-N 436.490 -0.086 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2ccco2)c(=O)n1CCN1CCOCC1 603797998 QQJMEFSTQKDBMU-UHFFFAOYSA-N 432.502 -0.899 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H](C)N(C)C 1300671666 MBYSTCWLCPHIHW-HOTGVXAUSA-N 428.559 -0.353 30 10 IBEE C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCO[C@@]2(CCS(=O)(=O)C2)C1 1452261158 SJASGXHOKYPAJS-GUYCJALGSA-N 427.504 -0.359 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCN(C)CCOC)CC1 1539476754 DPSHAACKQXZBPP-KRWDZBQOSA-N 431.541 -0.227 30 10 IBEE CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 1584465307 MSKLVPMRXAGZNO-JYJNAYRXSA-N 429.539 -0.093 30 10 IBEE C#CCn1ccc(CN(CCOC)c2nnc([C@H]3CCC(=O)N3)n2CC(=O)N(C)C)n1 1740689231 SILWYNGTUDAMGV-MRXNPFEDSA-N 428.497 -0.200 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCN(C3CC3)[C@@H](C#N)C2)n1C[C@@H]1COCCO1 1751233054 WLHKFMGNVFDFIK-VNQPRFMTSA-N 439.542 -0.520 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(C)(C)O 1286466514 HPIGCPYDEUBZMU-HNNXBMFYSA-N 429.543 -0.142 30 10 IBEE N#C[C@@]12CN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C[C@H]1CS(=O)(=O)C2 1538308783 UHHULGITAZDKCI-YJBOKZPZSA-N 439.515 -0.282 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccnn2CCCOC)c(=O)n1C[C@H]1CCCO1 555425853 NORZDOXAGVUFAH-OAHLLOKOSA-N 431.518 -0.429 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)NC(C)C 1358949363 ZOFWKYOBBBFUGT-AWEZNQCLSA-N 448.571 -0.992 30 10 IBEE CC(C)NC(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1541698602 QHDUPCAOJYTQAP-MRXNPFEDSA-N 436.476 -0.512 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@@H](C#N)C2)n1CCS(=O)(=O)N(C)C 1555752542 ASKXVYUSDWBKPE-KKUMJFAQSA-N 428.515 -0.378 30 10 IBEE CO[C@H]1CS(=O)(=O)C[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 1617200055 BROWSJRQDUGXTO-SJORKVTESA-N 441.531 -0.113 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCO[C@@H](c2noc(C)n2)C1 1690675201 RUMAHFBCPFVMJK-CQSZACIVSA-N 430.469 -0.028 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2CCS(=O)(=O)C2)CC1 1705638922 BEXXQHORGGINSB-JKSUJKDBSA-N 441.579 -0.630 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1705894728 JCJDEURMGXMFFN-CYBMUJFWSA-N 432.485 -0.809 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(C)(C)C(=O)NC 1760116449 HKQIWMBBWQFKHP-KBPBESRZSA-N 426.543 -0.159 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2CCCn2cnnn2)CC1 1760268367 INYHBVBOORPWFD-HNNXBMFYSA-N 426.485 -0.728 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccc3c(c2)OCCO3)nnc1N1CCO[C@@H](C(=O)NC)C1 1760519635 KHNSPESTAINKEN-QGZVFWFLSA-N 442.476 -0.030 30 10 IBEE CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)C[C@H]2C(=O)NCC#CCN1CCOCC1 1851047002 FWEVOBLZLFRKOB-INIZCTEOSA-N 441.550 -0.280 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(c2ncccn2)CC1 508940263 XOMAMVFIXJHTSU-HNNXBMFYSA-N 434.526 -0.086 30 10 IBEE CCOc1ccc(/C=N/Nc2nc3c(O)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1O 607731481 JNCRHPSBJBTLRV-XXPNPUMHSA-N 446.420 -0.306 30 10 IBEE COc1ccccc1-c1ncc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cn1 793033936 GUCBJBXOZQYFKV-UHFFFAOYSA-N 430.446 -0.138 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCOCCN(C)C)[C@H]1CCS(=O)(=O)C1 1300494997 AZANRPZKMLKBFQ-IRXDYDNUSA-N 425.555 -0.013 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2CC2(C)COC2)CC1 1359035941 JARGKIBJEWRYAO-MRXNPFEDSA-N 438.554 -0.597 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@@H](O)CN3c3ccncn3)CC2)cc1 1464031884 JNWRFAOEJVNKJA-SJLPKXTDSA-N 442.501 -0.179 30 10 IBEE C#CCN(c1nnc([C@@H]2CCOC2)n1CCCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1588054269 MUYOULAIROTGIW-CABCVRRESA-N 430.552 -0.157 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1595607257 CICIOUSGFJJYCT-LZWOXQAQSA-N 427.527 -0.072 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)OC[C@H]2C1 1595754655 PULGVFCYHPVCCA-CQSZACIVSA-N 438.510 -0.244 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H](c2ccc(C)o2)N2CCOCC2)CC1 1674575811 BCXFLWYQUKBJFD-KRWDZBQOSA-N 439.538 -0.244 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1690130320 DYOWKYSYOITGFH-KRWDZBQOSA-N 449.581 -0.563 30 10 IBEE O=C1C=CC(O)(/C=C/C(=O)O[C@@H]2[C@@H](CO)O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@H]2O)C=C1 2080452972 BALKIECBCWSCJQ-PPCMAVMFSA-N 434.397 -0.896 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1Cc1cccc(C(N)=O)c1 1286376488 LMBHQVXRQRFNOK-MRXNPFEDSA-N 432.506 -0.172 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1286382005 QBUDPZJZKAOHBH-HNNXBMFYSA-N 436.538 -0.381 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2nc(C)n(C)c2Br)CC1 1464364313 KOONDTJKRXRJQW-UHFFFAOYSA-N 440.345 -0.735 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2C[C@H]3CC[C@H]2N(C(=O)OC)C3)CC1 1470585035 ZIPRFQXCUXOBPS-OWCLPIDISA-N 427.527 -0.352 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCNS(C)(=O)=O 1690190252 PKNMANOJSFRGKJ-CZUORRHYSA-N 432.572 -0.180 30 10 IBEE C#CCSCCn1c(C2CC2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1705658926 FVDABNISJICUKK-UHFFFAOYSA-N 430.538 -0.012 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1722437257 BKCNZMJSBJVIBF-INIZCTEOSA-N 432.554 -0.285 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCNC(=O)c2cc[nH]n2)CC1 1740690068 NFBCMCUEXMGQQI-UHFFFAOYSA-N 448.491 -0.166 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)c2cnc3c(c2CC)c(=O)n(C)c(=O)n3C)CC1 754021555 HSLFSNGXEGRJLE-UHFFFAOYSA-N 440.504 -0.908 30 10 IBEE C#CCN=c1nc(N2CCO[C@@H](C(=O)C3CC3)C2)[nH]c(N2CCO[C@@H](C(=O)C3CC3)C2)n1 804622479 HWXPYQPKMXXZNW-IAGOWNOFSA-N 440.504 -0.293 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 1292654485 HDAUOMKJOQHHRR-MSOLQXFVSA-N 440.543 -0.289 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1358962595 SISUNRLZHYYKFF-VXGBXAGGSA-N 444.464 -0.763 30 10 IBEE C#CCCCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@]1(OCC)CCOC1 1689905884 CYVYCXHWAPSXPX-KKSFZXQISA-N 430.509 -0.119 30 10 IBEE CS(=O)(=O)CCOCCn1c(CN2CCCC2=O)nnc1N1CCO[C@H](C#N)C1 1712704333 YYNRELUMAKDCSH-CQSZACIVSA-N 426.499 -0.810 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCOCCOC)[C@@H]1CCS(=O)(=O)C1 1760187996 MQGJPIZMZHOEPB-HUUCEWRRSA-N 425.511 -0.481 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1760294894 JAMQCCOLHYLDKR-ZTFGCOKTSA-N 442.563 -0.278 30 10 IBEE C=C(Br)Cn1c([C@@H]2CCOC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1286542049 QPHIYHIGFOLBJE-VXGBXAGGSA-N 425.287 -0.162 30 10 IBEE C=CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1 1286831772 LDUFMSRWEMGLRH-CYBMUJFWSA-N 430.556 -0.534 30 10 IBEE C[C@@H]1C(=O)N(C)CCN1c1nnc([C@@H]2CCOC2)n1CCN/C(O)=C1/N=CC=CC1=O 1511975385 XFDLPWFZHZLHHO-BCHHYXHLSA-N 429.481 -0.025 30 10 IBEE C=CCN(C(=O)[C@@H](CC(N)=O)NC(=O)Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1 1597170669 MLQILWNNPVCLPZ-HZPDHXFCSA-N 425.482 -0.070 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)CC1 1665179450 OMAPMJALBXQDRO-UHFFFAOYSA-N 435.911 -0.100 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1C[C@H](OC)[C@H](OC)C1 1690714860 WQPTWUJNVKXHAE-GASCZTMLSA-N 427.527 -0.035 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1705612719 NEFYGVPUEKPNTI-LBPRGKRZSA-N 434.469 -0.548 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1722696766 DTZCJCNHRBEEEU-UHFFFAOYSA-N 439.524 -0.218 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCC2(O)CCOCC2)CC1 1740695945 HUGCXTGQHRVHQH-QGZVFWFLSA-N 437.566 -0.133 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@]2(CCO[C@H]2C)C1 1740952062 TVSXRCQJYSANLL-SUNYJGFJSA-N 442.542 -0.425 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1740960592 VRQYTEWZFJAYNW-GJZGRUSLSA-N 431.497 -0.053 30 10 IBEE C#CCN1CCN(c2nnc(-c3noc4c3COCC4)n2CCS(=O)(=O)N(C)C)CC1 1748987416 XEBNKLRVLDLFNV-UHFFFAOYSA-N 449.537 -0.348 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCS(=O)(=O)NC)C1 1760543913 UPNXCFCWXMPWTR-UONOGXRCSA-N 433.556 -0.489 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1 1300630778 FWZBMRRJZVJRJC-QAPCUYQASA-N 426.543 -0.863 30 10 IBEE C=C(C)COCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1359133037 KLACBRSUZZKUON-HNNXBMFYSA-N 442.542 -0.518 30 10 IBEE C#CCN(CC#C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CCCS(=O)(=O)C1 1539239962 UILCEZYZRXWVFP-GJZGRUSLSA-N 427.552 -0.214 30 10 IBEE C=C(Br)Cn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1539592672 JZPDIEXUESWYDJ-LBPRGKRZSA-N 435.286 -0.266 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H]1CCCO1 1540871094 DLEQTGMUFAOGBD-CABCVRRESA-N 442.542 -0.472 30 10 IBEE CCCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1547255792 BUSYOKUVLQPUEG-CXAGYDPISA-N 443.505 -0.421 30 10 IBEE COCCN1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1=O 1555587851 CARUCADXVSICNP-HTXNQAPBSA-N 429.481 -0.023 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2CCC[C@@H]2NC(=O)NC2=O)CC1 1588864464 DMVUDQJFCZDSPP-HNNXBMFYSA-N 428.497 -0.856 30 10 IBEE CNS(=O)(=O)N1CCN(C(=O)CCC/N=C2/NS(=O)(=O)c3ccccc32)CC1 1636448525 GSCSHFLPDJJBPX-UHFFFAOYSA-N 429.524 -0.886 30 10 IBEE CN(CCNC(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1)S(=O)(=O)c1cccs1 1670753592 VJLFONILSGJRFV-WFASDCNBSA-N 432.549 -0.052 30 10 IBEE C#CCN1CCN(c2nnc(-c3cnn(C)c3)n2C[C@H]2CC(=O)N(CCOC)C2)CC1 1690120458 VSBHLXGLMULWBO-KRWDZBQOSA-N 426.525 -0.071 30 10 IBEE COCCN(CCC#N)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1749829874 AAADTNMHTYLHRA-HNNXBMFYSA-N 440.526 -0.595 30 10 IBEE COCCO[C@H](C)c1nnc(N2CC[C@](F)(C#N)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1771189899 ZQGWIIMEBZOUML-COXVUDFISA-N 431.490 -0.006 30 10 IBEE CCc1c(C(=O)N(CCC#N)CCN2CCOCC2)cnc2c1c(=O)n(C)c(=O)n2C 513827816 XDOFWLXXEZMSKU-UHFFFAOYSA-N 428.493 -0.117 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)COCCO1 1300310657 YIDRDOZOPVTHBK-MPGHIAIKSA-N 427.527 -0.126 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCCOC3)n2CCNS(C)(=O)=O)CC1 1300726598 QMPKHGPTQRRLHL-INIZCTEOSA-N 438.554 -0.313 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)CC1 1455120014 VCJUPDJEJNMKPS-UHFFFAOYSA-N 428.536 -0.806 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@@H](O)CN3c3ccncn3)CC2)cc1 1464031855 JNWRFAOEJVNKJA-AEFFLSMTSA-N 442.501 -0.179 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc2n1CCC2 1539369698 OKBYIGSWJFPGND-AWEZNQCLSA-N 434.526 -0.344 30 10 IBEE C=C(C)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C(=O)NC)C1 1539706706 QUAAQRPYBGMHCS-KBPBESRZSA-N 428.515 -0.862 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCC(=O)N1CCOCC1 1588648009 ZUXAJLCUESKRHE-INIZCTEOSA-N 439.538 -0.485 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)NC2CC2)CC1 1705900379 AOLDVEJKGXAXBI-UHFFFAOYSA-N 427.513 -0.619 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC(=O)N1CCOCC1 1749600424 YCJZPCAKDXJIOK-HNNXBMFYSA-N 427.527 -0.322 30 10 IBEE CN1CCN(S(=O)(=O)N2CCN(C(=O)NCCOc3ccc(C#N)cc3)CC2)CC1 466098147 AVJIFASOYFJKBX-UHFFFAOYSA-N 436.538 -0.244 30 10 IBEE N#Cc1cccc(N2CCN(CC(=O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)CC2)n1 544879893 GNHZWNVMKIEDBB-GOSISDBHSA-N 432.550 -0.593 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(Br)c(C)n(C)c2=O)CC1 1152973550 LNDFKHDIDVMQOV-UHFFFAOYSA-N 431.312 -0.318 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 1471451481 UEUMCYGIGTVHPT-OAHLLOKOSA-N 448.501 -0.578 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCOCCN(C)C)[C@@H]1CCS(=O)(=O)C1 1507631737 SNOUGBGYWHHGSR-QGZVFWFLSA-N 435.554 -0.117 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCNC(=O)C(C)C)CC1 1588741655 GKRFLRPRYPEVBZ-HNNXBMFYSA-N 425.559 -0.584 30 10 IBEE C[C@H](CC(=O)N1CCO[C@]2(CCS(=O)(=O)C2)C1)/N=C1/NS(=O)(=O)c2ccccc21 1643616637 PFPKHARXFZWPON-FZKQIMNGSA-N 441.531 -0.080 30 10 IBEE C#CCN(c1nnc([C@H](C)CC)n1C[C@]1(O)CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1 1689979814 HYDBHHJCJHYVQX-IIDMSEBBSA-N 444.579 -0.032 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1705725771 QHDANVPBGWBWSG-LSDHHAIUSA-N 439.542 -0.257 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@]2(O)CCSC2)CC1 1722437722 PLXQWQRXCRBICR-YJBOKZPZSA-N 425.580 -0.197 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)NC)CC1 1760275128 QIKXAFQYCLFYGC-CYBMUJFWSA-N 429.572 -0.284 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 27559193 SYBLTRUPWFUNLX-UHFFFAOYSA-N 449.577 -0.561 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2c(Br)cnn2C)c(=O)n1CCOC 782602131 WKXIICVNXLZUDL-UHFFFAOYSA-N 426.296 -0.699 30 10 IBEE C#CCN(C(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1 810647198 DHAILMAUXADHOW-ZDUSSCGKSA-N 430.504 -0.369 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)[C@@H](C)C#N)cc2)CC1 1476413504 QFZLOKMWALBDLM-AWEZNQCLSA-N 439.519 -0.011 30 10 IBEE C=CCCOCCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1507957950 YFWLMCWWUPMZCY-OAHLLOKOSA-N 431.497 -0.746 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@@H]1C 1540070845 AOLZRCLUBXEIAI-JKSUJKDBSA-N 428.559 -0.046 30 10 IBEE CN(C)S(=O)(=O)N[C@H](CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)C1CCCC1 1683522873 XNLCSDASJLKSGU-ZMSDIMECSA-N 447.583 -0.479 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCN1S(C)(=O)=O 1705477757 RQLVFTNCGOKWSY-BFHYXJOUSA-N 432.572 -0.230 30 10 IBEE C#CCN(CC#C)c1nnc(C(=O)Nc2ccccn2)n1C[C@]1(O)CCS(=O)(=O)C1 1705572601 HXDBWRMDHTXEDM-LJQANCHMSA-N 428.474 -0.452 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCCN(Cc2noc(C)n2)CC1 1705901736 VHSHLTHXVBBBLF-OAHLLOKOSA-N 443.512 -0.065 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1722372465 XBCPJXQQLLZBMH-OAHLLOKOSA-N 436.538 -0.495 30 10 IBEE C[C@H](CS(N)(=O)=O)NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282840848 JYPJXXCEQBEXQU-SECBINFHSA-N 425.363 -0.461 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)CCNS(=O)(=O)c2ccccc2)CC1 477029338 IXOMBTDDFMYLSZ-UHFFFAOYSA-N 430.552 -0.786 30 10 IBEE C[C@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)/C(=N\O)[C@H]3C[C@H]21 575627495 UJHBJUMHPXMDRG-HWJXMRSKSA-N 430.369 -0.314 30 10 IBEE in-vitro C#CCN(C(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O)[C@H]1CCS(=O)(=O)C1 779497208 FIFCADVTAIBXHC-HLLBOEOZSA-N 428.532 -0.328 30 10 IBEE CN(C)CCN1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccc(C#N)cc3)C2=O)CC1=O 1300244734 MSSCUNHIIVXBIY-QGZVFWFLSA-N 426.477 -0.004 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1ccco1 1300464341 BLFZHNZIAVMOCI-OAHLLOKOSA-N 436.494 -0.297 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC(C)(C)C1 1300465375 MBYONEPQQOPLRG-MRXNPFEDSA-N 440.570 -0.209 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cnc3c(Cl)c(C)nn3c2)CC1 1309802173 PMIMXZUIAJTHRV-UHFFFAOYSA-N 432.915 -0.535 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CC(=O)N1CCOCC1 1359056437 FLTPSPDQRCTUIW-HNNXBMFYSA-N 441.579 -0.158 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCCS1(=O)=O 1507654086 VMWZREWALXDTNA-HNNXBMFYSA-N 425.536 -0.712 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1508087770 PWJWVLXAMGILRR-CQSZACIVSA-N 439.542 -0.608 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(F)(F)C1 1508090414 IAMPEGGPEOFXBA-LBPRGKRZSA-N 434.469 -0.241 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)CC1 1644281536 FHEFMVVPSIQVRS-UHFFFAOYSA-N 442.563 -0.059 30 10 IBEE C[C@@H](CC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)/N=C1/NS(=O)(=O)c2ccccc21 1648156189 YUVGFYSKOXAFMX-ZJNRKIDTSA-N 436.515 -0.100 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CC1 1682226242 FOCIRIRJQCUZBR-SFHVURJKSA-N 444.517 -0.546 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCS(C)(=O)=O 1689852266 DFMXXEBDXFRLLL-UONOGXRCSA-N 433.556 -0.496 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@@H]2CCCS(=O)(=O)C2)CC1 1690130263 CSXWDYCWROQXHE-KRWDZBQOSA-N 434.566 -0.020 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1740554118 WOPZLBMHQHCOMM-CABCVRRESA-N 426.543 -0.159 30 10 IBEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccoc2)c(=O)n1CCN1CCOCC1 727415216 KLNLBXIZYZHAHE-UHFFFAOYSA-N 444.513 -0.803 30 10 IBEE C#CCn1ccc(CN(CCOC)CC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n1 789323021 UVQTTWOMIKQHLG-LJQANCHMSA-N 437.566 -0.704 30 10 IBEE C=CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1286773837 TZVMVWSMOXDORH-YJBOKZPZSA-N 445.542 -0.599 30 10 IBEE C=CCNC(=O)Cn1c(Cc2ccccc2C)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286788997 MLBNNSDMDFCQRV-KRWDZBQOSA-N 437.504 -0.373 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)Nc3ccccn3)n2CCCNS(C)(=O)=O)CC1 1507716811 UUNUNPXZLUAFHN-UHFFFAOYSA-N 446.537 -0.380 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1 1671159171 ORKXDPJNNBKGHC-UHFFFAOYSA-N 440.547 -0.240 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCO[C@@H](Cn2cccn2)C1 1722728040 SRMAJJLUWYFNPA-HZPDHXFCSA-N 449.537 -0.068 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCN1CCOC[C@@H]1C 1740685659 JLWRJFFQWSGKKB-IRXDYDNUSA-N 425.555 -0.013 30 10 IBEE CC[C@@H](CO)N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1 464760608 IZERSQSEIAMJGO-IBGZPJMESA-N 449.577 -0.220 30 10 IBEE C#CCn1ccc(CN(CCOC)S(=O)(=O)c2cnc3c(c2)c(O)nc(=O)n3C)n1 788694863 ZEJBIOJLAFKOCJ-UHFFFAOYSA-N 432.462 -0.299 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)cc(F)c2C)CC1 1475623113 REUHPNNLBAUJJC-UHFFFAOYSA-N 433.483 -0.305 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1507631678 RRCOARGJKQCCSA-BEFAXECRSA-N 431.522 -0.572 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccccc2OC)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1508082041 RCHPDSLIANRFNR-CQSZACIVSA-N 439.476 -0.597 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CC(=O)N(C)CC)[C@H]1CCS(=O)(=O)C1 1539231918 ZDBNAEKFWITLBD-HNNXBMFYSA-N 436.538 -0.495 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1CCC[C@@H]1NC(=O)NC1=O 1539296520 QVKNCNXXNSNIDH-KBPBESRZSA-N 435.510 -0.661 30 10 IBEE CNS(=O)(=O)CCn1c(COc2ccc(C#N)cc2)nnc1N1C[C@@H]2OCO[C@@H]2C1 1554512082 VLARFBRQLFQHMA-IYBDPMFKSA-N 434.478 -0.161 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC2(CC1)COC(=O)N2 1760510174 IXQFELWFLSSFDS-ZDUSSCGKSA-N 426.499 -0.124 30 10 IBEE C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 198855020 SGKRLCUYIXIAHR-IPJAVASBSA-N 444.440 -0.504 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2c(C)nn(C)c2C)c(=O)n1C[C@H]1CCCO1 917356828 SYTBCBSDODLKIM-OAHLLOKOSA-N 445.545 -0.295 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CC[C@H](S(C)(=O)=O)C1 1301586304 RFLIGVPRQDTHSH-QWHCGFSZSA-N 431.540 -0.547 30 10 IBEE Cc1nnc(N2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1304850075 AUJGTYWSQXSRIN-AOMYARPXSA-N 442.524 -0.098 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CCO[C@@H](C#N)C2)n1CCN1CCCS1(=O)=O 1316297822 PPOBHYIKUVCQRL-JYJNAYRXSA-N 440.526 -0.234 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)N[C@]3(CCCC(C)(C)C3)C2=O)CC1 1471450674 GSGOGLKKPKBDAW-IBGZPJMESA-N 439.538 -0.511 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CC[C@H](S(C)(=O)=O)C1 1595607256 CICIOUSGFJJYCT-DZKIICNBSA-N 427.527 -0.072 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@@]2(OC)CCOC2)CC1 1740690024 FZDZLSRHHVDQJX-YJBOKZPZSA-N 426.543 -0.551 30 10 IBEE C[C@@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1CCCCN1CCOCC1 1741945644 VLAFTBWGWMAGME-CVEARBPZSA-N 441.558 -0.271 30 10 IBEE CCS(=O)(=O)N(C)CCCn1c(C(=O)NC(C)C)nnc1N1CCO[C@@H](C#N)C1 1747424654 BNMHJQLHSMFMCL-AWEZNQCLSA-N 427.531 -0.183 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)N3CCCC3)n(CC(=O)N(C)C)c2=O)cn1 735069170 QWOAIANLAVZFLN-UHFFFAOYSA-N 442.545 -0.270 30 10 IBEE C#CCN(C(=O)[C@H](CC(N)=O)NC(=O)c1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 1542211128 MDYMDCRUIJAKRD-DOMZBBRYSA-N 425.894 -0.037 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N=[S@](=O)(c2ccccc2)N(C)C)CC1 1622498896 ZMNVSZSGPVSBSU-AREMUKBSSA-N 449.580 -0.680 30 10 IBEE CS(=O)(=O)N1CC[C@@H](Cn2c(CN3CCCC3=O)nnc2N2CCO[C@H](C#N)C2)C1 1731009650 BQPXCTQNKJWBSJ-HUUCEWRRSA-N 437.526 -0.589 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C(=O)COC)CC1 1740965752 MDQKTQPJDQCTLK-YJBOKZPZSA-N 436.513 -0.401 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNC(=O)c1cc[nH]n1 1748965677 UUMWKJSMSYDDQI-CQSZACIVSA-N 435.510 -0.581 30 10 IBEE C=C(C)Cn1c(-c2cnccn2)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1749187912 WUEYJFFCZBHGDX-UHFFFAOYSA-N 426.481 -0.181 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCC(=O)NC(C)C)[C@H]1CCS(=O)(=O)C1 1760190082 XYENGHCRMDNLCA-LSDHHAIUSA-N 436.538 -0.229 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@]3(OCC)CCOC3)n2CC(=O)N(C)C)CC1 1760265882 LFFQLPZUSNKCFL-NRFANRHFSA-N 432.525 -0.016 30 10 IBEE COC1=C(C)C(=O)[C@@]23N4[C@H]5[C@H]4CN2[C@]5(OC)[C@H](COC(=N)O)[C@@]3(Br)C1=O 1848436059 IKZLWYIJXWIKPR-UZTOWFBBSA-N 428.239 -0.248 30 10 IBEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865721219 MUMZHJNHBNYORH-CQSZACIVSA-N 428.445 -0.548 30 10 IBEE CS(=O)(=O)NC[C@@H]1CCCN(CC#CCN2CCC[C@@H](CNS(C)(=O)=O)C2)C1 671241774 XXVYQVDXJIZIOU-ROUUACIJSA-N 434.628 -0.488 30 10 IBEE C#CCN=c1nc(N2CCN(C(=O)C(C)C)CC2)[nH]c(N2CCN(C(=O)C(C)C)CC2)n1 804326236 MOUZHWHZLWQPNW-UHFFFAOYSA-N 442.568 -0.052 30 10 IBEE C#CCN(c1nnc([C@H]2CCCOC2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1286390460 AHBQZFIVPYVEAM-GJZGRUSLSA-N 445.567 -0.652 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN(C2CC2)C(=O)C1 1286814134 KYTXOEUPMYLDMD-UHFFFAOYSA-N 436.538 -0.074 30 10 IBEE CNS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(CC#N)CC1 1503839772 FMWKWJFYXOHJNQ-CQSZACIVSA-N 430.556 -0.141 30 10 IBEE C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC([C@@H]2NC(=O)N(C)C2=O)CC1 1540853903 VGTPUYAFPCNEHL-YPMHNXCESA-N 425.515 -0.159 30 10 IBEE CNC(=O)[C@H]1CN(c2nnc(-c3ccc(C#N)cc3)n2CCS(=O)(=O)N(C)C)CCO1 1618688505 BCVWWKOFKOTLGN-MRXNPFEDSA-N 447.521 -0.341 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@H]2C1 1740960594 VRQYTEWZFJAYNW-LSDHHAIUSA-N 431.497 -0.053 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N(C)C[C@H](C)C(=O)NC 1760547760 QZNUCSREHLZKTM-AWEZNQCLSA-N 426.543 -0.067 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCO[C@H](CNC(C)=O)C1 1760554670 JOWGKESLIZSZSM-JKSUJKDBSA-N 427.527 -0.276 30 10 IBEE CS(=O)(=O)C1(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CCOCC1 429909330 JNNDWWLVBBYHHF-UHFFFAOYSA-N 441.531 -0.015 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1Cc1cc(C)nn1C)[C@@H]1CCS(=O)(=O)C1 1300494135 YZNSHHQEWWLUAU-ZBFHGGJFSA-N 431.522 -0.054 30 10 IBEE C#CCN(c1nnc(Cc2ccccn2)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1358965545 XCRFYVXSXQAUIN-WIYYLYMNSA-N 444.561 -0.043 30 10 IBEE C#CCCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1587765804 KMFZLIQJWQKPOT-GJZGRUSLSA-N 434.522 -0.869 30 10 IBEE C#CCN(c1nnc(Cn2nc(C)cc2C)n1C[C@@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1588070367 ZKROEQVTDXNYPY-XLIONFOSSA-N 448.549 -0.082 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCSC1 1588138740 IFGPDVRYFFYCHD-QAPCUYQASA-N 439.563 -0.448 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N(C)C 1588645810 CHHWKNVACPWAET-AWEZNQCLSA-N 433.556 -0.842 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2Cc2ccn(C)n2)CC1 1705645081 KQJSVLNRPLVGPI-CQSZACIVSA-N 448.553 -0.364 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc(C(=O)NC(C)C)n2C[C@]2(O)CCS(=O)(=O)C2)C1 1705915780 WFJZPGKXBZVESI-RDTXWAMCSA-N 427.527 -0.253 30 10 IBEE Cc1ccc(Cn2c([C@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)c(=O)n1C 1707499797 FCYAOMOVUOWLGC-HOTGVXAUSA-N 432.506 -0.036 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(COCC)n2CCN2CCCS2(=O)=O)CC1 1722450375 GCHNSXYPBXMOJO-UHFFFAOYSA-N 438.554 -0.184 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC(=O)N[C@H]2CCCC[C@@H]21 1749650853 IGSNJDIVHBCQTG-IHRRRGAJSA-N 439.542 -0.562 30 10 IBEE COCCCNC(=O)C(C#N)=c1sc(=Cc2c(C)cnn2C)c(=O)n1C[C@@H]1CCCO1 505700150 NCLKKXXAIJLZJU-HNNXBMFYSA-N 445.545 -0.214 30 10 IBEE C#CCN(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCNS(=O)(=O)c1ccccc1 1300431501 XABYJIIPXJUZHN-CQSZACIVSA-N 440.551 -0.064 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCCN(S(C)(=O)=O)CC1 1359304284 TWATWPIYGSFFPE-UHFFFAOYSA-N 439.542 -0.826 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)CC1 1471192052 VGXNBWSLFLFRSG-UHFFFAOYSA-N 434.566 -0.267 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@]23COC[C@H]2CN(C(=O)OC(C)(C)C)C3)CC1 1558075576 XYRRGKVZXHUFPG-DNVCBOLYSA-N 442.538 -0.518 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)nc1 1587639073 KDNWMJMOKYHGEZ-CJNGLKHVSA-N 447.521 -0.389 30 10 IBEE COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)N[C@H]2CCN(O)C2=O)c1OC 1628370555 VYKBLEOIDQERGO-ZDUSSCGKSA-N 429.451 -0.555 30 10 IBEE C#CCN1CCN(c2nnc(-c3noc4c3COCC4)n2CCS(=O)(=O)NC)CC1 1740694393 INDXCAKBIBZJBM-UHFFFAOYSA-N 435.510 -0.690 30 10 IBEE C=CCO[C@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1 1740982245 SUUWNOJASRIXOY-KGLIPLIRSA-N 433.556 -0.489 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1CCCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1748812811 ZWQYHVFBLHEPRZ-OAHLLOKOSA-N 440.551 -0.260 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1748991494 YVUNOGRSVONQNS-JKSUJKDBSA-N 435.554 -0.734 30 10 IBEE C=CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C(=O)NC)C1 1359337177 LAYVJMAGGYDZQD-STQMWFEESA-N 432.572 -0.241 30 10 IBEE C#CCSCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1539518404 ZLTTZAZLCNHVQC-CQSZACIVSA-N 442.567 -0.744 30 10 IBEE C#CC1(O)CN(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)C1 1558691314 IFCAMDMFJUQYQO-UHFFFAOYSA-N 435.502 -0.485 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCCO1 1722426180 BQLVCSGONIIBLL-HOTGVXAUSA-N 427.527 -0.124 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2C[C@H]2CCN(S(C)(=O)=O)C2)CC1 1740688840 KJZLIARRDFGDQR-INIZCTEOSA-N 437.570 -0.547 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1740959816 FMEIVOBEGLDIBG-STQMWFEESA-N 431.540 -0.894 30 10 IBEE COC[C@H](C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@H]1CCCO1 501992368 CCRXIEPKNPYPIS-DZGCQCFKSA-N 431.518 -0.524 30 10 IBEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(ccc(N)c4O)C[C@@H]3C[C@H]12 575417806 LRJNBPUJLBQLEI-JUQAWNIISA-N 429.429 -0.297 30 10 IBEE in-vitro C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)/C(=N\O)[C@H]3C[C@H]21 575627509 UJHBJUMHPXMDRG-IPVRBZJMSA-N 430.369 -0.314 30 10 IBEE in-vitro N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN3C(=O)OCC[C@@H]3C2)CC1 764427184 WPGIMIOQFPGGCP-QGZVFWFLSA-N 447.517 -0.082 30 10 IBEE C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)NC2CCN(S(C)(=O)=O)CC2)C1=O 1458739147 ZMVLNTNNJKNWQE-IBGZPJMESA-N 433.490 -0.135 30 10 IBEE CN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CCn2cc(C#N)c(O)nc2=O)CC1 1644493713 DDRSLJHQZSSUGC-SFHVURJKSA-N 438.488 -0.288 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2Cc2nnc3n2CCC3)CC1 1690134727 CSQHRLSCKQTYFY-UHFFFAOYSA-N 439.524 -0.032 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCSC1 1705495573 RQLPERHKKQTNAX-JJRVBVJISA-N 429.568 -0.063 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1C[C@@H]1CC[C@H](CO)O1)[C@H]1CCS(=O)(=O)C1 1722367501 LYFFTOLTWLAVRK-CAOSSQGBSA-N 437.522 -0.604 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H]2NC(=O)CC2(C)C)CC1 1760260751 ASTDJDNMRRAXEH-CVEARBPZSA-N 434.566 -0.150 30 10 IBEE CN(C)C(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1766875291 BLNVTMQNCKGZDO-MLGOLLRUSA-N 429.478 -0.859 30 10 IBEE CC1(C)C(=O)N(C(=O)[C@@H]2CN3CCN2CC3)CCN1S(=O)(=O)c1ccccc1C#N 1854463129 CMFQCBDAQMDLOS-INIZCTEOSA-N 431.518 -0.304 30 10 IBEE CC1(C)OB(c2scnc2CS(=O)(=O)NCCCS(N)(=O)=O)OC1(C)C 2282839884 JLGGKYSUSRAABP-UHFFFAOYSA-N 425.363 -0.460 30 10 IBEE COC[C@@H](C)NC(=O)C(C#N)=c1sc(=Cc2ccnn2C)c(=O)n1C[C@H]1CCCO1 501992370 CCRXIEPKNPYPIS-UKRRQHHQSA-N 431.518 -0.524 30 10 IBEE C#CCN=c1nc(N2CCN([C@@H](CC)CO)CC2)[nH]c(N2CCN([C@H](CC)CO)CC2)n1 804522258 PUURDNONJRYXGQ-KDURUIRLSA-N 446.600 -0.876 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CCC(=O)N2)C1 1507589178 USYRPHMMXRRPHV-DNVCBOLYSA-N 436.538 -0.117 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)c2cccc(S(=O)(=O)N=S(C)(C)=O)c2)CC1 1556504177 NNGVGYTVSFQJLE-UHFFFAOYSA-N 440.547 -0.390 30 10 IBEE C#CCCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(c2cnn(C)c2)C(=O)C1 1587808038 MRBMRUIMXBTSOX-CQSZACIVSA-N 434.526 -0.112 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@@]2(C)COCCO2)CC1 1588742470 RQXRTNJVBZDNIF-QAPCUYQASA-N 426.543 -0.551 30 10 IBEE C#CCCCCn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1705508452 OBXBLWSTRGTLLZ-OAHLLOKOSA-N 436.476 -0.124 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](CNC(C)=O)C1 1749650899 JCKJBMFMKFQSOA-UKRRQHHQSA-N 441.558 -0.457 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(C[C@H]3CCCO3)c2=O)cn1 735069505 UZKVHBFYVPXEQU-MRXNPFEDSA-N 445.545 -0.039 30 10 IBEE C[C@H](CC(=O)NC[C@@]1(CO)COC[C@@H]2CCCN21)/N=C1/NS(=O)(=O)c2ccccc21 1159858328 BJHGYEXVAZJQKS-QEEYODRMSA-N 436.534 -0.154 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS[C@H](C)C1 1540871805 UOBVSPGMNMYGTK-KGLIPLIRSA-N 444.583 -0.145 30 10 IBEE C=CCNC(=O)Cn1c(N(C)[C@@H]2CCS(=O)(=O)C2)nnc1[C@@]1(OCC)CCOC1 1540875738 WPQKDNDFNVORAH-RDTXWAMCSA-N 427.527 -0.144 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@H]1COCCO1)[C@@H]1CCS(=O)(=O)C1 1705558585 CBHIACYZULGZPB-CABCVRRESA-N 425.511 -0.542 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCNS(C)(=O)=O 1722395925 DGSDIODKBZCSTR-OAHLLOKOSA-N 427.552 -0.418 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1 105312743 ASCVKHYWLHECEJ-GOSISDBHSA-N 426.583 -0.136 30 10 IBEE C=Cn1cc(C=c2sc(=C(C#N)C(=O)NCCOC)n(C[C@@H]3CCCO3)c2=O)cn1 772277986 JDTPONZMKZETQF-HNNXBMFYSA-N 429.502 -0.349 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(S(=O)(=O)N(C)C)c2)CC1 1251286213 SQEISFMPVYJXRT-UHFFFAOYSA-N 443.551 -0.768 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(c2ncc(F)cn2)CC1 1301479087 SJFBPFJRANEEPO-UHFFFAOYSA-N 431.476 -0.026 30 10 IBEE C=CCS(=O)(=O)CCn1c(CN2CCCC2=O)nnc1N1CC[C@@]2(CCC(=O)N2)C1 1508143822 OEEOTXSWYZYGJQ-IBGZPJMESA-N 436.538 -0.140 30 10 IBEE Nc1ncnc2c1nc(N/N=C/c1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O 1565534895 VGDHNEMIDQJOIQ-SRNKZFPASA-N 430.381 -0.626 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(CNC(C)=O)CC1 1705902622 IMWLTEIGRLEJMB-INIZCTEOSA-N 438.554 -0.165 30 10 IBEE Cc1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1726400910 KBMHKHQZXHCLEW-FMQUCBEESA-N 442.524 -0.143 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CCCc2cnn(C)n2)CC1 1740695708 BNLWOAGHYJPWDK-INIZCTEOSA-N 432.554 -0.303 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCC(=O)N3)n2CCS(=O)(=O)CC)CC1 1740705394 GBHWMLAXEOUTTF-OAHLLOKOSA-N 436.538 -0.370 30 10 IBEE CCN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@H](C)CC#N 1745885767 AAAMLHGXMURVSP-KGLIPLIRSA-N 427.531 -0.172 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCC[C@@H](S(C)(=O)=O)C1 1749732273 URDIPUIPBWIUQJ-ZIAGYGMSSA-N 445.567 -0.157 30 10 IBEE C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]3[C@@H](O)[C@@H]21 36379569 JBIWCJUYHHGXTC-IQSWXOMWSA-N 444.440 -0.348 30 10 IBEE N#Cc1cccc(S(=O)(=O)CCN2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 513785501 NRTHOFNGACIOEP-UHFFFAOYSA-N 428.536 -0.473 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 552503949 XZLQKFZCZDBQKO-UHFFFAOYSA-N 434.493 -0.111 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2cnn(C(C)C)c2)c(=O)n1CCN1CCOCC1 732795685 SKHPQFADVAIVAT-UHFFFAOYSA-N 430.534 -0.732 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 1508084530 CHXCAXXMEOAHKL-HOTGVXAUSA-N 444.540 -0.726 30 10 IBEE C=CCn1cc(CNC(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)nn1 1636330910 NWMFERYMUWOBTN-HUUCEWRRSA-N 427.531 -0.355 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@]2(O)CCN(C(=O)OC(C)(C)C)C2)CC1 1644285341 NOFOOWCEEWPZHB-SFHVURJKSA-N 430.527 -0.640 30 10 IBEE C=CCNC(=O)Cn1c(CNC(=O)c2cccs2)nnc1N1CCN2C(=O)NC[C@H]2C1 1690675141 PZEAOAZZADINIM-ZDUSSCGKSA-N 444.521 -0.214 30 10 IBEE C#CCNC(=O)N[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254765191 NLVPOGMMACGFEW-DRRXZNNHSA-N 428.394 -0.998 30 10 IBEE C=CCNC(=O)Cn1c(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nnc1C(C)(C)C 1286792623 DKASNIALYDMMJP-UHFFFAOYSA-N 447.540 -0.615 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCOC1 1507711575 XMWJYAFOFAOGPO-HOTGVXAUSA-N 427.527 -0.267 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H]2CCCN2C[C@H]1C 1508075222 PMFZYSBFURTGOF-QLFBSQMISA-N 425.559 -0.137 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCC2(NS(C)(=O)=O)CCCCC2)CC1 1563597459 LTNKVSQWGJGFLV-UHFFFAOYSA-N 435.572 -0.967 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2Cc2ccc(C)n(C)c2=O)CC1 1588741557 DXQUBHYNJAFOTQ-INIZCTEOSA-N 447.565 -0.301 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCCO2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1740625277 FCMAYIFLPKAWSH-CABCVRRESA-N 445.567 -0.304 30 10 IBEE C=C1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@]2(O)CCOC2)CC1 1740825680 RENLWYSTJPVROG-MAUKXSAKSA-N 427.527 -0.081 30 10 IBEE C=CCSCCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286824577 FKRHIOUMAPSQKE-AWEZNQCLSA-N 433.538 -0.420 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@@H](S(C)(=O)=O)C1 1359300690 IMVDPYWZNRQDTF-QWHCGFSZSA-N 431.540 -0.894 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1507631689 RRCOARGJKQCCSA-DNVCBOLYSA-N 431.522 -0.572 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@H]2CCNC(=O)[C@H]2C1 1740951808 OFPCXAWAZJDFEH-MJBXVCDLSA-N 439.542 -0.847 30 10 IBEE CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(CS)CS[C@H]12)c1csc(N)n1 1537311 OITCOWCNESRWSM-JQISMDCNSA-N 429.505 -0.256 30 10 IBEE CCN(CCC#N)S(=O)(=O)NCCN=c1ncnc2n(C)[nH]c(Br)c1-2 800048178 YFKGHZRISPACKH-UHFFFAOYSA-N 431.320 -0.019 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@H](C)N(C)C)CC1 1286486914 RNDZRQSNZWBJLL-GJZGRUSLSA-N 439.586 -0.196 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC[C@H](C(=O)NC)C1 1300409647 IZYSQJKCPRPALM-JKSUJKDBSA-N 438.554 -0.013 30 10 IBEE C=C(Cl)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)NC[C@H]2C1 1301043791 DLDGGMVIXZEYFE-STQMWFEESA-N 445.933 -0.423 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)nc2C(=O)OC)CC1 1464366561 CPHFTAOBCZFWMJ-UHFFFAOYSA-N 436.899 -0.705 30 10 IBEE C=CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1COCCO1 1690622376 NZVLWSGVZGCDCJ-HZPDHXFCSA-N 445.542 -0.335 30 10 IBEE C#CCSCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1722459166 DXAOMJRMTKLDEY-CQSZACIVSA-N 447.608 -0.372 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCCN(S(C)(=O)=O)CC1 1722686227 VOAUPNCQBABJQC-AWEZNQCLSA-N 448.571 -0.731 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@@H]2[C@@H](CC(=O)N2C)C1 1740991204 QOLJORTZJFWBMJ-SOUVJXGZSA-N 436.538 -0.113 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CC(=O)N(CCOC)C1 1748846513 HXSNTSSOGXFNQO-IRXDYDNUSA-N 433.534 -0.252 30 10 IBEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(=O)n(C)c(=O)n2C 1865725564 FLLOFZXGXGZONR-SWLSCSKDSA-N 442.472 -0.160 30 10 IBEE CN1CCN(C(=O)c2cnn3c2C[C@@H](CNC(=O)CNc2ccc(C#N)cn2)CC3)CC1 552287427 HYCLMQCFRHRNPB-INIZCTEOSA-N 436.520 0.328 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN4CCOC[C@@]4(CO)C3)CC2)cc1 1178894772 YTUXDDOOUMDDML-NRFANRHFSA-N 448.545 -0.136 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CC[C@@H](S(=O)(=O)NCC)C1 1301589212 PFXFTWYSCXWYIC-HUUCEWRRSA-N 447.583 -0.099 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CC[C@@](F)(C#N)C3)n2CCOCCCO)C1 1316358509 ZPYVGYCDLGFXGX-WMLDXEAASA-N 446.505 -0.548 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)N=[S@@](=O)(c2ccccc2)N(C)C)CC1 1561296429 LYJIOIFVVJFTJS-NDEPHWFRSA-N 441.579 -0.008 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC(F)F 1722296496 QPKNUWUMHPPKEL-NEPJUHHUSA-N 434.469 -0.550 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(OC)CCOC1 1748857532 CCHMGIPNKFRQQO-QFBILLFUSA-N 437.522 -0.511 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1760178951 HNPVDHFAIJPHMF-AWEZNQCLSA-N 443.551 -0.815 30 10 IBEE C=CCN([C@H]1CCN(C)C1=O)[C@H]1CCCCN(C(=O)CN2CCCS2(=O)=O)C1=O 1854098261 GVLPYYIECSAMKJ-HOTGVXAUSA-N 426.539 -0.352 30 10 IBEE Cc1cc(S(=O)(=O)NCCNS(N)(=O)=O)sc1B1OC(C)(C)C(C)(C)O1 2282313904 RFFNHZVCPLXDGZ-UHFFFAOYSA-N 425.363 -0.573 30 10 IBEE C=CCNC(=O)CN1CCN(CC(=O)NN2C(=O)N[C@](CC)(c3ccccc3)C2=O)CC1 22013800 NEINUSCQYPSIEH-JOCHJYFZSA-N 442.520 -0.205 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(S(=O)(=O)N(C)C)CC2)cc1 812355749 JEPSUHQDNUMCSF-UHFFFAOYSA-N 428.536 -0.448 30 10 IBEE CN1CCn2nc(C(=O)N[C@H]3CCN(Cc4ccc(C#N)cc4)C3=O)cc2S1(=O)=O 1139811008 BJDNWNFIYLEKBQ-HNNXBMFYSA-N 428.474 -0.080 30 10 IBEE Cn1c(=O)[nH]c(N2CCC[C@H]2C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c1=O 1164411380 AQXDQYZEUIEETM-AWEZNQCLSA-N 432.481 -0.007 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)N2CCOCC2)CC1 1286785979 LHNVCZPVBGIGOX-OAHLLOKOSA-N 446.512 -0.894 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(Cl)cc2)CC1 1632960586 KDOIJZIPBYKDBT-UHFFFAOYSA-N 434.927 -0.770 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ncn(C)n2)CC1 1690146330 LLBMRIZTOAFFON-OAHLLOKOSA-N 446.537 -0.677 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@@](C)=O)CCC1 1705551988 UHMQZPAQKPSAGD-LOKFHWFJSA-N 429.568 -0.018 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2Cc2nncn2CC)CC1 1740705005 AHRHPHIUIIUXNT-HNNXBMFYSA-N 425.497 -0.145 30 10 IBEE C#CCN(c1nnc(-c2cccnc2)n1CC(=O)N1CCOCC1)[C@H]1CCS(=O)(=O)C1 1760190760 YOMSJTOCSGOASO-KRWDZBQOSA-N 444.517 -0.174 30 10 IBEE N#Cc1cccc(C(=O)Nc2nc(N(CCO)CCO)nn2[C@H]2CCS(=O)(=O)C2)c1 1869959440 VENJFZCTGVIEGY-HNNXBMFYSA-N 434.478 -0.447 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(N3CCOC3=O)cc2)CC1 1622498600 OQCKNXSDLGJTAW-UHFFFAOYSA-N 428.492 -0.583 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)CC[C@H]2C1 1689932022 OWSOCEUQVBPJQP-JKSUJKDBSA-N 436.538 -0.165 30 10 IBEE C=C(C)COCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1690309632 FXUBUOPDSHFIGD-MRXNPFEDSA-N 447.540 -0.005 30 10 IBEE C#CCN(c1nnc(C(C)C)n1CC1(O)CCS(=O)(=O)CC1)[C@@H]1CCS(=O)(=O)C1 1705562219 YWUAOCIXVMYACO-OAHLLOKOSA-N 444.579 -0.032 30 10 IBEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)C1 1705830932 YJQPAOHBINXIKH-AWEZNQCLSA-N 428.515 -0.860 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1705934133 BYWMAQNXGIZBTR-STQMWFEESA-N 431.540 -0.547 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(OC)CCOC1)[C@@H]1CCS(=O)(=O)C1 1740615426 DNRIUJXKJNYZLE-BEFAXECRSA-N 439.538 -0.152 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCC(=O)NC1CC1)[C@@H]1CCS(=O)(=O)C1 1760188545 PFUVXUOEABDTKA-HZPDHXFCSA-N 448.549 -0.085 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nncn1C 1760219926 SLNBLQRDJCXHIZ-HNNXBMFYSA-N 432.510 -0.749 30 10 IBEE C=CCNC(=O)CN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC(C)C)CC1 559079230 OJZSUQGWWSCQRF-OAHLLOKOSA-N 427.575 -0.032 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCCS(=O)(=O)NC[C@H]2CCCCO2)CC1 604195282 KIRLCQUFEFCSQA-MRXNPFEDSA-N 431.559 -0.896 30 10 IBEE C[C@@H]1CN(C(=O)Cn2cc(NC(=O)C(=O)N3CCN(C4CC4)[C@@H](C#N)C3)cn2)C[C@@H](C)O1 762447542 XBOWDMHDOGRRTA-RKVPGOIHSA-N 443.508 -0.344 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C[C@@H]3CCCS3(=O)=O)CC2)cc1 1454452070 YLTCWDPNXOQFGS-SFHVURJKSA-N 439.559 -0.067 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)CC1 1477489227 AQXRKDDLRMGAOL-LJQANCHMSA-N 435.550 -0.145 30 10 IBEE N#Cc1ccc(-c2nnc(N3CCN4C(=O)C(=O)NC[C@H]4C3)n2CCOCCCO)cc1 1731184348 KTKPNTNOUVCFTA-KRWDZBQOSA-N 439.476 -0.637 30 10 IBEE C#CCN(C)c1nnc(-c2nn(C)c(=O)c3ccccc23)n1C[C@@]1(O)CCS(=O)(=O)C1 1740608788 IEFTXAKDGFAOFA-FQEVSTJZSA-N 442.501 -0.189 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCS(=O)CC1 1749734139 FIIGLNWTUFBTKX-ZDUSSCGKSA-N 436.581 -0.650 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCO[C@H]1C 1760233184 KAONYCGCHZLXRL-RLFYNMQTSA-N 427.527 -0.390 30 10 IBEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)N2CC(O)C2)nc1C 1872636793 GFBBNRCILAPELD-UHFFFAOYSA-N 437.434 -0.060 30 10 IBEE CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)O)C[C@H]1C)C2=O 9514238 MPJBVZKNLCGQHF-FROISVFVSA-N 441.477 -0.254 30 10 IBEE biogenic C=CCNC(=O)CN1CCN(C(=O)CNC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)CC1 754903416 GAZJEONMGSLAJD-MRXNPFEDSA-N 437.541 -0.052 30 10 IBEE C#CCN(CC#C)c1nnc(C(=O)Nc2ccccn2)n1CC1(O)CCS(=O)(=O)CC1 1507636273 ALKUORMXNOIFER-UHFFFAOYSA-N 442.501 -0.062 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H]3CCOC3)n2CCCNS(C)(=O)=O)CC1 1749014927 PWJUPZQNBHJFRZ-INIZCTEOSA-N 438.554 -0.313 30 10 IBEE Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCCCN3CCOCC3)[C@@H]2O)cc1 226915744 KIPZUOHRYRCMSU-SLHNCBLASA-N 442.534 -0.135 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O)[C@H]1CCS(=O)(=O)C1 251284202 SJXNPTCQJLUCCI-YWZLYKJASA-N 448.501 -0.384 30 10 IBEE C=CCNC(=O)CN1CCN(c2nccnc2N2CCN(CC(=O)NCC=C)CC2)CC1 680952619 ZIPKWMSQAIPWHX-UHFFFAOYSA-N 442.568 -0.675 30 10 IBEE CCc1nnc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)n1CCN/C(O)=C1\N=CC=CC1=O 1293141547 VFPXPGDQQGRLEV-CMTMBAJVSA-N 437.526 -0.163 30 10 IBEE C#CCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)C(=O)NC(C)C)CC1 1300421264 ASSDZBHHRFQMOH-UHFFFAOYSA-N 429.525 -0.013 30 10 IBEE C#CCN(c1nnc(C2CCC2)n1C[C@@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1740622398 CLIHYZOUERZSDQ-YJBOKZPZSA-N 442.563 -0.278 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N(C)CC(=O)N1CCOCC1 1740992268 NRVWHVHFONIRPC-HNNXBMFYSA-N 427.527 -0.322 30 10 IBEE C=CCN([C@H]1CCCCN(C(=O)CN2CCCS2(=O)=O)C1=O)[C@@H]1CCN(C)C1=O 1854098263 GVLPYYIECSAMKJ-JKSUJKDBSA-N 426.539 -0.352 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cnn(CCOC)c2)c(=O)n1C[C@@H]1CCCO1 743727678 CLARVAIOUQMIOU-INIZCTEOSA-N 445.545 -0.039 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@@H]1CCS(=O)(=O)C1 1286457193 IXTRGEHDHMKQSJ-KGLIPLIRSA-N 433.556 -0.591 30 10 IBEE CS(=O)(=O)NC[C@H]1COCCN1C(=O)CCC/N=C1/NS(=O)(=O)c2ccccc21 1301986598 NWBWUHRJSIWSBK-ZDUSSCGKSA-N 444.535 -0.718 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCN(C)C2)C1 1540883438 ZVSXTIIPKHJCQE-DAYGRLMNSA-N 428.559 -0.264 30 10 IBEE COC[C@H](F)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1555274384 BQQOJLMSOWTSBQ-MCIONIFRSA-N 432.478 -0.676 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(c3ccc(S(=O)(=O)NC)cc3)CC2)C1=O 1583579983 PMSUDPOBRBOWRC-UHFFFAOYSA-N 449.489 -0.780 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(C3(C)OCCO3)cc2)CC1 1671154246 GYUDQDRXYXEWHA-UHFFFAOYSA-N 429.520 -0.320 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@]1(O)CCO[C@@H]1C)[C@H]1CCS(=O)(=O)C1 1689988054 IAKQFBCFWGBKCS-ZRGWGRIASA-N 432.506 -0.098 30 10 IBEE CNS(=O)(=O)CCn1c(-c2noc3c2COCC3)nnc1N1CC[C@](F)(C#N)C1 1697024941 YQOABJRVPUTSOQ-INIZCTEOSA-N 425.446 -0.003 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC[C@H]1COCCO1 1722296421 PSPAGNSYKYUXFX-HRCADAONSA-N 427.527 -0.126 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCO[C@@H]1C 1748672680 WQESHYNUWQFVEU-KRXQYRFLSA-N 427.527 -0.391 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCCS(=O)(=O)NC[C@@H]2CCCCO2)CC1 604195277 KIRLCQUFEFCSQA-INIZCTEOSA-N 431.559 -0.896 30 10 IBEE COCCNS(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(C3CC3)[C@H](C#N)C2)cc1 749643209 BLYLSEUMEIGUAL-MRXNPFEDSA-N 435.506 -0.251 30 10 IBEE CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN3CCOC[C@@H]3C2)cc1 755425222 SMPKWXQXDHJNRD-KDCJFMNISA-N 449.533 -0.019 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1ccc(C(N)=O)cc1 1300464708 HOGISUAUAXNVJS-INIZCTEOSA-N 432.506 -0.172 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CC(C)(C)O)CC1 1539468061 ADNUIRVXWWJHGD-ZDUSSCGKSA-N 426.543 -0.375 30 10 IBEE C#CCN(CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@@H]1CCS(=O)(=O)C1 1642189784 XEXQAMUEKIXROI-MRXNPFEDSA-N 427.548 -0.495 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCCNS(=O)(=O)CC 1689966615 XEWPOHZVPBDTFR-CQSZACIVSA-N 448.571 -0.990 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(O)CCOC1)[C@@H]1CCS(=O)(=O)C1 1689977801 DBFPVLJEZOKSIS-KDOFPFPSSA-N 425.511 -0.806 30 10 IBEE C=C1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1690375535 NFSOLTDJMPNTDK-WMLDXEAASA-N 430.552 -0.114 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC[S@](=O)CC)[C@@H]1CCS(=O)(=O)C1 1705559394 ZYGVNCQOEAPAGQ-LOKFHWFJSA-N 429.568 -0.188 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1705904384 NQVGSGXIOZFVSU-DYVFJYSZSA-N 441.489 -0.645 30 10 IBEE Cc1nnc(N2CCN(C(=O)[C@H]3CCCN3C)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1726399451 BLPDURJOZYHOPQ-VRTBNJGNSA-N 442.524 -0.144 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN(C)CCOC 1740554434 ZGDPDUPAJLNEBR-HOTGVXAUSA-N 428.559 -0.353 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN3CCOC[C@@H]3C2)CC1 544524195 PBVFXTUXDIFTFU-SFHVURJKSA-N 433.534 -0.592 30 10 IBEE Cc1c(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)n1C 1189868856 GGRIXIYYOKLNRO-UHFFFAOYSA-N 449.464 -0.601 30 10 IBEE C#CCSCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](C(N)=O)C1 1539517407 NEGFYGPAPDUCEM-KGLIPLIRSA-N 442.567 -0.711 30 10 IBEE C=CCNC(=O)c1cccc(S(=O)(=O)N2CCS(=O)(=O)C[C@H]2CC(=O)OC)c1 1561817649 CHSRMVYOXYOBGZ-CQSZACIVSA-N 430.504 -0.047 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCSC1 1588138738 IFGPDVRYFFYCHD-CRAIPNDOSA-N 439.563 -0.448 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CC(=O)NCC(F)F)CC1 1705643420 FNVKLQXIWMWEOO-UHFFFAOYSA-N 439.467 -0.237 30 10 IBEE COCCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(C#N)o2)CC1=O 1712487924 VUMSMPJQLSAQSB-CQSZACIVSA-N 448.505 -0.012 30 10 IBEE C#CCN(c1nnc([C@H]2CCCOC2)n1CCNS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1722365946 GJLXWBJGTBEEHT-LSDHHAIUSA-N 445.567 -0.652 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCOCC1 1740899240 IYRMDGODVHEAKR-CVEARBPZSA-N 428.559 -0.046 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N[C@H](C)CC 1748791255 QLUPUDQJJMSPPU-HUUCEWRRSA-N 426.543 -0.015 30 10 IBEE Nc1ncnc2c1nc(NN=Cc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 254760259 VGDHNEMIDQJOIQ-YGSHXTJESA-N 430.381 -0.626 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)CC1 1175514785 IOOAWMYPTFAHQD-DZKIICNBSA-N 429.568 -0.676 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1 1455114559 DNUFFXRRHZJNLZ-UHFFFAOYSA-N 444.535 -0.829 30 10 IBEE N#C[C@@]12CN(C(=O)CCC(=O)N3CCN(c4ncccn4)CC3)C[C@H]1CS(=O)(=O)C2 1456224496 SKTRZWGYPOZRRN-KXBFYZLASA-N 432.506 -0.698 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](C)OC)[C@@H]1CCS(=O)(=O)C1 1507633423 SHDOSOIGVWTZKT-RRFJBIMHSA-N 430.552 -0.158 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2C[C@H]2CCCO2)C1 1620171479 CAZONWCHHXXOEC-QLFBSQMISA-N 426.499 -0.481 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1C[C@]1(O)CCO[C@@H]1C)[C@@H]1CCS(=O)(=O)C1 1689988052 IAKQFBCFWGBKCS-SPYBWZPUSA-N 432.506 -0.098 30 10 IBEE C=CCCOCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@@H](C(=O)NC)C1 1705829826 CULAZQAIVYTVGE-LSDHHAIUSA-N 427.527 -0.276 30 10 IBEE CC(C)(C)OC(=O)N1CC(NC(=O)c2n[nH]cc2B2OC(C)(C)C(C)(C)O2)(C(N)=O)C1 2255632913 TYZUBEBEFVPQJD-UHFFFAOYSA-N 435.290 -0.087 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCS(=O)(=O)CC)[C@@H]1CCS(=O)(=O)C1 1705566372 NFFBWMHTDXXECN-LSDHHAIUSA-N 430.552 -0.157 30 10 IBEE N#C[C@]12CN(C(=O)CCC(=O)N3CCN(c4ncccn4)CC3)C[C@H]1CS(=O)(=O)C2 1179652747 SKTRZWGYPOZRRN-HNAYVOBHSA-N 432.506 -0.698 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCN(CC(=O)NC2CC2)CC1 1301479140 UPBCKNIDZHUDLR-UHFFFAOYSA-N 432.529 -0.881 30 10 IBEE COC(=O)[C@H]1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O 1441014473 VNMCBRZTRJQEOV-KRWDZBQOSA-N 448.501 -0.197 30 10 IBEE C#CCN1CCN(c2nnc([C@@]3(OCC)CCOC3)n2CCNS(=O)(=O)CC)CC1 1507719881 QQRBNVIPIUVGHR-LJQANCHMSA-N 440.570 -0.375 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(C)(C)C(=O)NC)[C@@H]1CCS(=O)(=O)C1 1539220802 LVMFPASUQRBHSI-ZIAGYGMSSA-N 436.538 -0.372 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1Cc1nnnn1CC1CC1 1539295464 ATGKOYFODRHYSU-CQSZACIVSA-N 431.526 -0.204 30 10 IBEE Cn1cc(-c2nnc(N3CCN(C4CC4)[C@H](C#N)C3)n2CCCNS(C)(=O)=O)cn1 1554333953 WIDNAEZYTFMMFZ-MRXNPFEDSA-N 433.542 -0.206 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)C(C)C 1740554121 WOPZLBMHQHCOMM-LSDHHAIUSA-N 426.543 -0.159 30 10 IBEE CN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@](F)(C#N)C1 1766875283 BLNVTMQNCKGZDO-BLLLJJGKSA-N 429.478 -0.859 30 10 IBEE C#CCCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)(=O)CC1 1300365469 XNVYWTCBSARSMF-HNNXBMFYSA-N 445.567 -0.351 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 1540869729 VEOFGGDOKJRNNQ-GJZGRUSLSA-N 431.497 -0.641 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2[C@H]3C[C@H]2N(C(=O)OC(C)(C)C)C3)CC1 1684236560 GDNADDFJKZZYJK-ZNMIVQPWSA-N 427.527 -0.211 30 10 IBEE C=CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCN(C(=O)C(=O)N2CCOCC2)CC1 1705893783 GEKKOROXRVUANW-IRXDYDNUSA-N 448.524 -0.305 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(S(C)(=O)=O)CC1 1722459165 DXAOMJRMTKLDEY-AWEZNQCLSA-N 447.608 -0.372 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@@H](NC(=O)NC2CC2)C1 508888665 OOQHFNDOSPPRCO-HUUCEWRRSA-N 439.542 -0.163 30 10 IBEE C=CCOCCNC(=O)N1CCN(S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)CC1 679629617 HUVSCGUZPLQJCP-UHFFFAOYSA-N 432.524 -0.448 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](NC(=O)CC)C1 1301477824 FRKWUFFDTPYMDU-UONOGXRCSA-N 441.558 -0.315 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc(NS(C)(=O)=O)c2)CC1 1467910599 SAMGMDOGIVEKAQ-UHFFFAOYSA-N 429.524 -0.647 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1CCN1CCN(C(C)=O)CC1 1587562814 UCKHYWXEIFZDGD-GJZGRUSLSA-N 425.559 -0.490 30 10 IBEE C#CCN(C(=O)NC[C@@H](NS(=O)(=O)N(C)C)C1CCCC1)[C@@H]1CCS(=O)(=O)C1 1683689759 SCCFZYYFACDILE-HZPDHXFCSA-N 434.584 -0.227 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1690046730 GFBBZSNOZGOAIU-DLBZAZTESA-N 437.522 -0.511 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1CCC(=O)N(C)C)[C@H]1CCS(=O)(=O)C1 1722372464 XBCPJXQQLLZBMH-HNNXBMFYSA-N 436.538 -0.495 30 10 IBEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCS(=O)CC1 1722537822 RGTJZJFWYNIJMY-OAHLLOKOSA-N 447.583 -0.228 30 10 IBEE C=CCNC(=O)Cn1c(N2CCO[C@@H](CNC(C)=O)C2)nnc1[C@@]1(OCC)CCOC1 1749682676 YGHLFGCZGNSYJT-OXJNMPFZSA-N 436.513 -0.426 30 10 IBEE C#CCN(CC#C)c1nnc(CN2CCCC2=O)n1Cc1ccc(C(=O)NCC(N)=O)cc1 1760207196 ZPDXOSSXRAQKKU-UHFFFAOYSA-N 447.499 -0.263 30 10 IBEE COC(=O)C1(C#N)CCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1 1128961843 GLVGXRCWFPTOGW-UHFFFAOYSA-N 434.474 -0.274 30 10 IBEE CN(C)C(=O)CN1CCN(c2nnc(C3CC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1314643449 MDCQBTGPCDCEIK-CZIZESTLSA-N 442.524 -0.108 30 10 IBEE C#CCN(C(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1)[C@H]1CCS(=O)(=O)C1 1318342695 SUYPTPHSIRZHOJ-INIZCTEOSA-N 442.563 -0.222 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CCN(C(C)C)C[C@H]2c2cnn(C)c2)CC1 1455114919 IOYXQLIMJVJHPB-OALUTQOASA-N 436.582 -0.154 30 10 IBEE C=CCn1nc(C)c(-c2cc(C(=O)N3CCN([C@H]4CS(=O)(=O)C[C@@H]4O)CC3)n[nH]2)c1C 1457605143 XJEQOOFMBSQYFB-ROUUACIJSA-N 448.549 -0.008 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H](C)N1CCOCC1 1539370265 SYMBETFXIBUZBK-IAGOWNOFSA-N 440.570 -0.209 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@]1(O)CCS(=O)(=O)C1 1588228735 LBBQFJYTBBNWOH-YJBOKZPZSA-N 440.547 -0.807 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCC(N2CCCNC2=O)CC1 1740958912 WVQSZCNHPXSGEI-HNNXBMFYSA-N 430.513 -0.085 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)CC)cc2)CC1 735922854 KYFDVDYRHKOORC-UHFFFAOYSA-N 427.548 -0.074 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)C(=O)OCC)n(C)c2)CC1 804942080 ACTSVIANWKUREA-UHFFFAOYSA-N 426.495 -0.621 30 10 IBEE C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@]1(CO)COCC2(CCC2)N1C 1300987304 SAIQQKGBGQTTDZ-MGPUTAFESA-N 436.534 -0.043 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCCO2)n1CCS(=O)(=O)NC)[C@H]1CCS(=O)(=O)C1 1358962271 NDVMLOOTLPYRPS-GJZGRUSLSA-N 445.567 -0.304 30 10 IBEE C=CCn1nc(C)c(-c2cc(C(=O)N3CCN([C@@H]4CS(=O)(=O)C[C@@H]4O)CC3)n[nH]2)c1C 1457605105 XJEQOOFMBSQYFB-MSOLQXFVSA-N 448.549 -0.008 30 10 IBEE C=CCN([C@H]1CCCN(C(=O)C2CN(S(=O)(=O)C3CC3)C2)C1=O)[C@@H]1CCN(C)C1=O 1853682179 IZPRHQVDZSHAMF-DLBZAZTESA-N 438.550 -0.353 30 10 IBEE Cn1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)n1 2255621912 SJJUKJAXZGWWKQ-VXGBXAGGSA-N 437.306 -0.176 30 10 IBEE C#CCN1CCN(c2nnc(CN3CCCC3=O)n2C[C@H]2CCCN2S(C)(=O)=O)CC1 1286483956 AZCLDTZLNDDTMJ-QGZVFWFLSA-N 449.581 -0.420 30 10 IBEE C#CCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C(=O)C(=O)N2CCCC2)CC1 1358927474 AAGHXMIQMFIWMG-MRXNPFEDSA-N 427.509 -0.086 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1359287835 YPNFKBPQHNXFAA-GUYCJALGSA-N 426.499 -0.172 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cccc(CN3CCC[C@@H]3C(N)=O)c2)CC1 1476048164 COHGQMNXDQRYAE-GOSISDBHSA-N 448.549 -0.247 30 10 IBEE CC[S@@](=O)CCn1c(-c2cccc(C#N)c2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1552421125 DWXXPBWORPESLP-AZYRPFHASA-N 441.517 -0.268 30 10 IBEE C#CCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCn2c(nn(CC(=O)N(C)C)c2=O)C1 1587851721 NWZYDLRHJQHUJR-CQSZACIVSA-N 441.496 -0.891 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC(=O)N[C@H]2CCCC[C@H]21 1595550696 HPEGEVPYVBSCPI-QLFBSQMISA-N 436.538 -0.270 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cccc([C@]3(C)NC(=O)NC3=O)c2)CC1 1630833510 IMZYYRAUPYDPJW-IBGZPJMESA-N 448.505 -0.964 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)N1CCC[C@@H](C2OCCO2)C1 2282326745 XKESYWCFYHPYOB-GFCCVEGCSA-N 428.320 -0.112 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C2(C(=O)O)CN(C(=O)OCc3ccccc3)C2)CC1 2371267086 JVGJORQCNKAPRG-UHFFFAOYSA-N 436.490 -0.453 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C[C@H]2CCOC2)CC1 508964312 UJDCLBLLIMHYRW-SJORKVTESA-N 440.570 -0.045 30 10 IBEE N#Cc1ccc(CNC(=O)C(=O)N2CCN(S(=O)(=O)Cc3ccon3)CC2)c(F)c1 586858945 MULOSTAQRBNOAB-UHFFFAOYSA-N 435.437 -0.024 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@@H](C)O[C@@H](COC)C1 1359300765 JXQYANORFMIXEF-RBSFLKMASA-N 427.527 -0.278 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@@]2(O)CCS(=O)(=O)C2)C1 1359321076 ZSQWBYWLZRNAQE-GLJUWKHASA-N 425.511 -0.440 30 10 IBEE COCCCn1c(COc2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1519077973 MOXQNJJQCHHDFK-INIZCTEOSA-N 439.476 -0.088 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCn3ncc(I)c32)C1=O 1542530810 BRBSLEYCGOOISD-UHFFFAOYSA-N 429.174 -0.189 30 10 IBEE CN1CCN(S(=O)(=O)N2CCN(C(=O)N[C@@H]3Cc4ccc(C#N)cc4C3)CC2)CC1 1637886471 ROWIPLOIZQGQMD-LJQANCHMSA-N 432.550 -0.155 30 10 IBEE C#CCCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCCN(S(C)(=O)=O)CC1 1689912940 DJRBOAQCWTYIEV-AWEZNQCLSA-N 432.572 -0.227 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCCNS(=O)(=O)CC 1722383292 MZQUKDPNODDPSM-OAHLLOKOSA-N 427.552 -0.418 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@H]1C 1760175477 KKCSCKCUHLGCAH-HZPDHXFCSA-N 426.543 -0.599 30 10 IBEE C#CCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCS(=O)(=O)C1 729331000 LQTZGICMNAFRRS-INIZCTEOSA-N 426.516 -0.030 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2C[C@]2(O)CCN(C)C2)C1 1540883441 ZVSXTIIPKHJCQE-RKVPGOIHSA-N 428.559 -0.264 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)C[C@@H](Cc2ccc(F)cc2)OC)CC1 1656641380 BZEMKWWZFBWFQO-QGZVFWFLSA-N 433.527 -0.202 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CC2(O)CCOCC2)CC1 1690111480 CGIIFTBAELKFQB-OAHLLOKOSA-N 426.543 -0.815 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(C)COCCO1)[C@@H]1CCS(=O)(=O)C1 1740615986 PKDGXEHPUGYMEV-BEFAXECRSA-N 439.538 -0.152 30 10 IBEE COCCN(CCC#N)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CC1 1771112451 PFGNGMQCSLLXHZ-CQSZACIVSA-N 428.515 -0.498 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@](CC)(c2ccccc2)C1=O)[C@@H]1CCS(=O)(=O)C1 111191232 NXLRDOCENZVYQE-OXQOHEQNSA-N 432.502 -0.003 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCC(NS(C)(=O)=O)CC1 1301500184 JUKSNIRYMBWLLO-AWEZNQCLSA-N 426.543 -0.008 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(CC(=O)NC(C)C)CC1 1359298427 ZAZRASUGIVAZQE-UHFFFAOYSA-N 429.529 -0.373 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNS(=O)(=O)CC 1539325040 AEMPLEZPGBMPKY-HNNXBMFYSA-N 427.552 -0.418 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](CNC(C)=O)C1 1722686306 WWJWTYIZKPGGCF-CABCVRRESA-N 428.515 -0.862 30 10 IBEE C#CCSCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](CNC(C)=O)C1 1740717146 KTWJAAZSVNFFRH-JKSUJKDBSA-N 441.579 -0.112 30 10 IBEE C=CCNC(=O)Cn1c(N2CCO[C@H](CNC(C)=O)C2)nnc1[C@]1(OCC)CCOC1 1749682681 YGHLFGCZGNSYJT-UZLBHIALSA-N 436.513 -0.426 30 10 IBEE CC(C)C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)C(=O)NN1CCS(=O)(=O)CC1 1167259784 GBJGFKLIOBKUHV-AWEZNQCLSA-N 428.536 -0.099 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCS(=O)(=O)C1 1300556604 JXUKOFQSJLHGMS-HUUCEWRRSA-N 427.552 -0.214 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](CC)OC)CC1 1539452393 RHTYOVQNWCCVES-SJORKVTESA-N 440.570 -0.209 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)CCCC#N)cc2)CC1 1558073448 STYPTXFDXXSDRK-UHFFFAOYSA-N 438.531 -0.011 30 10 IBEE C[C@]1(C#N)CCCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CCNS(C)(=O)=O)C1 1706934633 CXJKXNXJDQFWAT-CZUORRHYSA-N 430.556 -0.141 30 10 IBEE C#CCNC(=O)CN(CC(=O)NCC#C)S(=O)(=O)c1ccc(Br)cc1 794242577 BONDZORTLSBBNE-UHFFFAOYSA-N 426.292 -0.061 30 10 IBEE CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C[C@@H]3CCCS3(=O)=O)CC2)CC1 1196971476 CAZJXBYOOZZBOW-OALUTQOASA-N 425.599 -0.126 30 10 IBEE O=C(c1cccc(C#CCO)c1)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1542125325 QIEGEPKYCLTGKO-QGZVFWFLSA-N 426.516 -0.695 30 10 IBEE N#CC1(C[C@@H](O)CN2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)CCOCC1 1559639861 FHCKFRFEBJCFER-CVEARBPZSA-N 435.568 -0.808 30 10 IBEE C#CCN(CC#C)c1nnc(-c2cnn(C)c2)n1CCNS(=O)(=O)Cc1ccon1 1690012225 VRXPXLCEFMISJJ-UHFFFAOYSA-N 428.478 -0.141 30 10 IBEE C=CCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc2c(c1)OCCO2 1865722574 VITOXGPUMBDEOW-AWEZNQCLSA-N 426.429 -0.148 30 10 IBEE Cc1ncc(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)cc1C#N 489102064 MNRHRSOGXYVZOZ-ZIAGYGMSSA-N 443.551 -0.078 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)c1 914878630 MXQWHZQMWZWCAH-UHFFFAOYSA-N 434.518 -0.785 30 10 IBEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCNC(=O)CC1 1593747205 RNQCIRVTKKKNOU-OAHLLOKOSA-N 442.542 -0.470 30 10 IBEE C#CCN(C(=O)[C@H](CO)NS(=O)(=O)c1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 1597138990 SPYARLUERNFAED-ZFWWWQNUSA-N 434.923 -0.372 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)CC1 1622732388 FJDHFVRXOVFDOQ-UHFFFAOYSA-N 443.551 -0.010 30 10 IBEE CC#CCS(=O)(=O)c1cccc(C(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c1 1634139503 NNIBGZMKKBCXDD-UHFFFAOYSA-N 445.501 -0.414 30 10 IBEE CN(CCNC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)S(=O)(=O)c1cccs1 1680556565 VJLFONILSGJRFV-SWLSCSKDSA-N 432.549 -0.052 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1750077086 STJVQHIMBBQKJJ-JONQDZQNSA-N 442.542 -0.253 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NC3CCCC3)n(CC(N)=O)c2=O)cn1 735069647 XLAUAXWMMXGKTG-UHFFFAOYSA-N 428.518 -0.437 30 10 IBEE C#CCN(c1nnc(CN2CCCC2=O)n1Cc1ncn(C)n1)[C@H]1CCS(=O)(=O)C1 1286396271 OZJILHPYAYIWBP-AWEZNQCLSA-N 432.510 -0.796 30 10 IBEE C#CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(C(=O)NC)CC1 1300411745 WMPJTRUSKDONBW-MRXNPFEDSA-N 438.554 -0.013 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1300489006 YSWSTIKRINVNIA-VQIMIIECSA-N 433.538 -0.628 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(c2ncccn2)CC1 1301501468 XLJQCTIPYPIOAW-HNNXBMFYSA-N 446.537 -0.401 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C2(CC(=O)N3CCOCC3)CCCC2)CC1 1302921754 RXHDSLXGJSIYRG-UHFFFAOYSA-N 426.539 -0.593 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CC[C@]2(CCS(=O)(=O)C2)C1 1760527536 ZWAUKYUQYOKFKO-IBGZPJMESA-N 436.538 -0.282 30 10 IBEE C=CCNC(=O)CN1CCN(c2nnc(C(=O)N3CCCC3)n2C[C@@H]2CCOC2)CC1 549631804 ZFSAOFGVCWSHCJ-KRWDZBQOSA-N 431.541 -0.025 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1Cc1nnc2n1CCC2 1358890133 LOJQCEFPCVNMDL-KGLIPLIRSA-N 434.526 -0.345 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(OC)c(S(C)(=O)=O)c2)CC1 1476748853 SEGBOLNBPIIFGZ-UHFFFAOYSA-N 430.508 -0.284 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@H](N2CCN(CC)CC2)C1 1540869448 NHORZLRLOIDWHO-IRXDYDNUSA-N 430.557 -0.252 30 10 IBEE COCCN1CCN(c2nnc(-c3cccc(C#N)c3)n2CCNS(C)(=O)=O)CC1=O 1555584308 DIHMTVIABZGFCI-UHFFFAOYSA-N 447.521 -0.339 30 10 IBEE C[C@@H]1CN(c2nnc([C@@H]3CCOC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC(=O)N1C 1693799417 AKKQVBORAAWHQV-MQINBFPNSA-N 429.481 -0.025 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC[S@](=O)CC)[C@H]1CCS(=O)(=O)C1 1705559395 ZYGVNCQOEAPAGQ-PGGUUEOZSA-N 429.568 -0.188 30 10 IBEE C#CCN(c1nnc(CC2CC2)n1C[C@]1(O)CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1 1705569467 HNDXQNNOLJAUHT-MAUKXSAKSA-N 442.563 -0.593 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H](C)N2CCOCC2)CC1 1722438070 SFTBEGMDILTZGS-QZTJIDSGSA-N 436.582 -0.344 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](n2cncn2)C1 1722698871 OBVFTUPULNJKIS-CABCVRRESA-N 434.526 -0.085 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N1CCN2C(=O)OC[C@]2(C)C1 1722726414 FBKCKGFOJIRKCM-ACJLOTCBSA-N 438.510 -0.139 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1C[C@H](OC)[C@H](OC)C1 1748752385 WCJAKOSHLPCPBJ-XHSDSOJGSA-N 427.527 -0.126 30 10 IBEE C=CCCCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1760427654 GGPQFZFQGWDFAI-CABCVRRESA-N 436.538 -0.317 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)NCC)CC1 1760556022 SOKNBHSFKSEMBS-MRXNPFEDSA-N 440.570 -0.359 30 10 IBEE COC(=O)c1cc(C=c2sc(=C(C#N)C#N)n(CCN3CCOCC3)c2=O)oc1C 763249848 BXQCLAZLXGHQSB-UHFFFAOYSA-N 428.470 -0.043 30 10 IBEE CN(C)S(=O)(=O)[C@H]1CCCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C1 803418128 UEOPQFNRRJCCOC-ZDUSSCGKSA-N 428.536 -0.002 30 10 IBEE C#CCN(CC#C)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1539266206 NOAVLWQKPVCVLR-CVEARBPZSA-N 439.563 -0.466 30 10 IBEE CO[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(C#N)cc3)C[C@@H]12 1640673544 CRUJTVRJMTWCKU-KSYCFECVSA-N 427.504 -0.505 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(CC)CC)n2CCS(=O)(=O)N(C)C)CC1 1690110344 ICAURLRPXRWJEY-UHFFFAOYSA-N 439.586 -0.157 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1(C(=O)NCC)CCC1 1722352603 OZHKINNLEQKMEE-HNNXBMFYSA-N 438.554 -0.013 30 10 IBEE Nc1ncnc2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 2297638637 PXGWMPANXMXQTA-QZDOHJIMSA-N 430.381 -0.626 30 10 IBEE C=CCn1c(=O)n(CC=C)c(=O)n(CN2CCN([C@@H](C)C(=O)NC3CCCC3)CC2)c1=O 728905569 GKEAAOZLUNAGJH-KRWDZBQOSA-N 446.552 -0.434 30 10 IBEE COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2CC[C@H]1N2C(=O)C/N=C1/NS(=O)(=O)c2ccccc21 749099757 AQUAMMFNKOWFNV-MPTQWLOMSA-N 435.458 -0.323 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCn1ccnn1 1358994205 HMWDYHGLYRXDBG-KRWDZBQOSA-N 446.537 -0.244 30 10 IBEE N#C[C@@]12CN(C(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)C[C@H]1CS(=O)(=O)C2 1536179924 OCXUEFRLOPDXGK-JXFKEZNVSA-N 428.470 -0.545 30 10 IBEE COCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1555724477 BTEFWUNYVOFEJS-PBHICJAKSA-N 446.505 -0.284 30 10 IBEE COC(=O)C[C@H]1CS(=O)(=O)CCN1C(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 1648600767 VCZHPFPNABOFJD-LBPRGKRZSA-N 443.503 -0.696 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 1772566551 GACFZULLBGVMNG-INIZCTEOSA-N 444.540 -0.724 30 10 IBEE CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)N1CCO[C@H](C#N)C1 800019396 OERKIBYUCUKYMP-CQSZACIVSA-N 431.515 -0.533 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)NC[C@]23COCCN2C(=O)COC3)s1 1171792442 FRCIHMAWGPFQGQ-QGZVFWFLSA-N 429.520 -0.501 30 10 IBEE C=CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(O)CCN(C)C1)C1CC1 1286737200 KYOUKMWJOFFUPA-APWZRJJASA-N 440.570 -0.168 30 10 IBEE C#CCCCn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1358933441 UCGAIEXCQSUPBW-UHFFFAOYSA-N 443.552 -0.205 30 10 IBEE C#CCN(c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC=C)[C@@H]1CCS(=O)(=O)C1 1358964278 WTTKLBHKUVDKFA-HUUCEWRRSA-N 443.551 -0.576 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCS(=O)(=O)N1CCSCC1 1507616482 JXXVTQNQMUBXSS-CQSZACIVSA-N 447.608 -0.372 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCN(C)C(=O)C1 1540905259 SGYIIOSVMFLEKG-CYBMUJFWSA-N 431.540 -0.941 30 10 IBEE C=CCNS(=O)(=O)c1ccc(CC(=O)N2CCCN(C(=O)CNC(C)=O)CC2)s1 1648572219 QQUUASHULCPZNI-UHFFFAOYSA-N 442.563 -0.048 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCOCCN(C)C 1722295484 KUBBFRYDECWATL-CVEARBPZSA-N 428.559 -0.353 30 10 IBEE C=CCNC(=O)Cn1c(-c2csc(N3CCOCC3)n2)nnc1N1CCN(C)C(=O)C1 1740959300 QXHCGBHAVDJRBL-UHFFFAOYSA-N 446.537 -0.181 30 10 IBEE C#CCNC(=O)CN1CCN(S(=O)(=O)c2cnn3cc(Br)cnc23)CC1 1475406165 DIGNDEHKKUDPCR-UHFFFAOYSA-N 441.311 -0.453 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@@](C)=O)CC1 1740671602 KPSQVJMLJQCMDA-LOKFHWFJSA-N 429.568 -0.018 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CCOCCCO)[C@@H]1CCS(=O)(=O)C1 1748803516 ZSUZZCJAJYZJCV-MRXNPFEDSA-N 439.538 -0.460 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(S(C)(=O)=O)CC1 1301589170 OMPGDYJGNBAMMP-CQSZACIVSA-N 433.556 -0.536 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Cc2csc([C@@H]3CCS(=O)(=O)C3)n2)CC1 1455116281 WYRUCUZICVWOKX-CYBMUJFWSA-N 446.576 -0.801 30 10 IBEE C=CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNC(=O)c1cc[nH]n1 1507979473 AKKFLMHIAQIHDX-AWEZNQCLSA-N 438.514 -0.614 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCC(=O)N2)n1CCN/C(O)=C1\N=CC=CC1=O 1539413522 LSJKSPIVOCNVJW-HMWBCQRISA-N 427.465 -0.158 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CC1 1584999939 GKNFQJRANNQBAC-GOSISDBHSA-N 445.495 -0.988 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)CC[C@H]2C1 1595477718 YAJFNPUFWIYRHP-OLZOCXBDSA-N 425.515 -0.999 30 10 IBEE CC(C)(C)OC(=O)C(=O)N1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)CC1 1639610629 PYELEHFUNZGKKY-UHFFFAOYSA-N 436.490 -0.151 30 10 IBEE C=CCNC(=O)Cn1c(CC2CCCC2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1705907218 DSZNQJGKKDBODS-UHFFFAOYSA-N 442.528 -0.352 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(-c3cnn(C)c3)n2CCS(=O)(=O)NC)CC1 1749009026 KZJGCXNHMQWECB-UHFFFAOYSA-N 434.526 -0.806 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCOCCOC)[C@@H]1CCS(=O)(=O)C1 1760187994 MQGJPIZMZHOEPB-CABCVRRESA-N 425.511 -0.481 30 10 IBEE C[C@@H]1OCC[C@@H]1N(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 483300597 XVQLIDQOQDFYFY-WMZOPIPTSA-N 436.534 -0.137 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCN2C(=O)COc3ccccc32)CC1 1229211334 YRTAJMDRMUMDPA-UHFFFAOYSA-N 435.506 -0.403 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@@H]1C 1300310297 LXBSUQHWFZARRL-YESZJQIVSA-N 440.570 -0.210 30 10 IBEE C=CCCOCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@]1(OCC)CCOC1 1301261751 LCYXPQMKEOUMMG-IERDGZPVSA-N 448.524 -0.330 30 10 IBEE COCCCN(C)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](C#N)C1 1316031562 QWOZEYGSGOWLJK-JKSUJKDBSA-N 426.543 -0.123 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCO[C@@H]1C 1705583444 YJMCHGYKDJFXIZ-GJYPPUQNSA-N 437.522 -0.776 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCC(=O)N(C)C 1705629093 WZEIYCRAWXHWOC-HNNXBMFYSA-N 442.542 -0.825 30 10 IBEE C#CCN(c1nnc([C@@H](C)NS(C)(=O)=O)n1CCCOC)[C@H]1CCS(=O)(=O)C1 1740617461 RKPNYWJEDPZEJR-KGLIPLIRSA-N 433.556 -0.449 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCOC2)nnc1N1CCN(CC(=O)NCC)CC1 1760556021 SOKNBHSFKSEMBS-INIZCTEOSA-N 440.570 -0.359 30 10 IBEE C[C@@H](CCC#N)N1CC[C@H](N2CCN(C(=O)C3CN(S(=O)(=O)C4CC4)C3)C(=O)C2)C1 1855009373 ZHXXYSVHUSMFFJ-RDJZCZTQSA-N 437.566 -0.152 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@@H](C)N1CCOCC1 1286465818 BPSSFZNZNOXNBC-SJORKVTESA-N 425.555 -0.013 30 10 IBEE CCN(C)C(=O)Cn1c(-c2ccc(C#N)cc2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1547311795 IKTULXMKEUAHJX-MRXNPFEDSA-N 436.476 -0.558 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)NCC3CC3)c2)CC1 1558072996 IEACPNYCEYHJAP-UHFFFAOYSA-N 440.547 -0.400 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)N2CCCC2)nnc1N1CCN2C(=O)OC[C@@H]2C1 1595754651 PULGVFCYHPVCCA-AWEZNQCLSA-N 438.510 -0.244 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@H](CCC(N)=O)NC(=O)OCc2ccccc2)CC1 1648765162 XBEXVZUYVREGBW-GOSISDBHSA-N 443.504 -0.560 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@]2(CCS(=O)(=O)C2)C1 1749630634 VDXFWYXKPKCDAJ-PBHICJAKSA-N 445.567 -0.188 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCOC1 1749669449 KXBGROBLEBAVBQ-ZIAGYGMSSA-N 428.515 -0.862 30 10 IBEE C=CCN(CC=C)c1nc(=NCCN2CCOCC2)[nH]c(=NCCN2CCOCC2)[nH]1 1871468691 HMWPEHHTJIZZCC-UHFFFAOYSA-N 432.573 -0.618 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)CC1 1477489221 AQXRKDDLRMGAOL-IBGZPJMESA-N 435.550 -0.145 30 10 IBEE COC(=O)C[C@@H]1CS(=O)(=O)CCN1C(=O)CS(=O)(=O)Cc1ccc(C#N)cc1 1643358745 KGDRXKWUKJWSCU-OAHLLOKOSA-N 428.488 -0.338 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc([C@@H]3CCC(=O)N3)n2C[C@]2(C)CN(C)C2=O)CC1 1749008785 BNLQNSZPVOHTRH-BTYIYWSLSA-N 427.509 -0.327 30 10 IBEE C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)NC2CC2)CC1 444059125 LUXPAYLJKCQHKK-UHFFFAOYSA-N 442.563 -0.264 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCOCCCO)[C@@H]1CCS(=O)(=O)C1 1300493502 VSNJZRCRIPHUGK-HUUCEWRRSA-N 425.511 -0.745 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCO[C@@H]1CCOC1 1360714231 OEUCSPDOULQKSI-RRFJBIMHSA-N 428.515 -0.187 30 10 IBEE C#C[C@]1(C)CCCN1c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC=C 1507772321 JEKHDTIXULTYBG-DNVCBOLYSA-N 436.538 -0.095 30 10 IBEE Cc1nnc(N2CCN(CC(=O)NC3CC3)CC2)n1CCN/C(O)=C1/N=CC=CC1=O 1511893916 ALPPBNBUDTXAOT-HNENSFHCSA-N 428.497 -0.486 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCc2nn(C)c(=O)cc2C1 1540858517 ZXTBSAVGXFVVEJ-OAHLLOKOSA-N 435.510 -0.547 30 10 IBEE C=CCS(=O)(=O)CCn1c(-c2cnccn2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1540902007 XOGHUALJWWNFJZ-AWEZNQCLSA-N 432.510 -0.108 30 10 IBEE N#Cc1ccc(N2CCC[C@@H](NC(=O)NC[C@@]34COCCN3C(=O)COC4)C2=O)cc1 1564547887 XXBVBBGDEILGBH-UTKZUKDTSA-N 427.461 -0.019 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccc(F)c(S(=O)(=O)NC)c2)CC1 1669865341 FLBRKTSPOZPYLT-UHFFFAOYSA-N 433.487 -0.649 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1C[C@H]1CC[C@]2(CCOC2)O1 1723955282 HGYJDVNOXXZFKV-LUXYFRNMSA-N 440.526 -0.045 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N(C)CCCS(C)(=O)=O 1740959590 AKZPSPFTUBDCLS-CYBMUJFWSA-N 433.556 -0.647 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@H](CO)CNC(=O)OC(C)(C)C 2247940423 REHRMVJALMTNPI-NSHDSACASA-N 425.295 -0.270 30 10 IBEE CC(C)(C)OC(=O)NC(CO)(CO)CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)n[nH]1 2258276480 MSCONCPSCNEBQY-UHFFFAOYSA-N 440.306 -0.313 30 10 IBEE CC1(C)OB(c2csc(S(=O)(=O)NCCCNS(N)(=O)=O)c2)OC1(C)C 2282858670 ALHBJVLAQBYJEK-UHFFFAOYSA-N 425.363 -0.491 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CC1(O)CCS(=O)(=O)CC1 1286272355 BQVZQIAPWVYTCG-CHWSQXEVSA-N 433.556 -0.714 30 10 IBEE C#CCN(CCOC)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@H]1CCS(=O)(=O)C1 1286457194 IXTRGEHDHMKQSJ-UONOGXRCSA-N 433.556 -0.591 30 10 IBEE C=CCCOCCn1c(N2CCN3C(=O)C(=O)NC[C@H]3C2)nnc1[C@]1(OCC)CCOC1 1301261755 LCYXPQMKEOUMMG-KKSFZXQISA-N 448.524 -0.330 30 10 IBEE C[C@@H](C#N)CN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1COCCO1 1508427259 YWCZUPBHKNZGIK-KKUMJFAQSA-N 428.515 -0.378 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC([C@@H]2NC(=O)N(C)C2=O)CC1 1540868578 JVAWIZDKNKVJIC-INIZCTEOSA-N 441.496 -0.253 30 10 IBEE C#CCN(c1nnc([C@@H](C)OCCOC)n1C[C@H]1CCC(=O)N1)[C@@H]1CCS(=O)(=O)C1 1588035939 ZSOZXWWCXIVOQE-BZUAXINKSA-N 439.538 -0.093 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCO[C@@H](C#N)C3)n2CC2=CCCOC2)C1 1620171664 HMZFLHCPXRVZFU-JKSUJKDBSA-N 438.510 -0.314 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@@H]2CC(c3ccc4c(c3)CCO4)=NO2)CC1 1681941039 QKZDAJAVDGSXPU-KRWDZBQOSA-N 447.517 -0.091 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@@H](C(=O)NC)C1 1690660305 DRJZEUKCIDWPHC-CHWSQXEVSA-N 427.531 -0.847 30 10 IBEE C=CCS(=O)(=O)CCn1c(CC(C)(C)C)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1749736013 YBCFYNGZYRFMPZ-CQSZACIVSA-N 438.554 -0.386 30 10 IBEE CCNc1nc(C#C[C@H](O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 13475058 JBCZHYLZMXKPBJ-YWYKXHLWSA-N 425.445 -0.045 30 10 IBEE COCCNC(=O)C(C#N)=c1sc(=Cc2cc(C)c(OC)c(C)c2)c(=O)n1CC(N)=O 608910892 VPDNIMRVWUORDB-UHFFFAOYSA-N 444.513 -0.714 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H](O)[C@@](O)(c2ccccc2)C(F)(F)F)CC1 1175515081 QWCNFENWCLBHSA-HOCLYGCPSA-N 435.424 -0.591 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOC[C@H]1C 1300310294 LXBSUQHWFZARRL-BBWFWOEESA-N 440.570 -0.210 30 10 IBEE C=CCNC(=O)Cn1c(N2CCc3nn(C)c(=O)cc3C2)nnc1[C@@]1(OCC)CCOC1 1540876500 SZATYXZXGYEZSJ-OAQYLSRUSA-N 443.508 -0.111 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)CC1 1665178603 CZWWEDJNDVMMPP-UHFFFAOYSA-N 430.508 -0.573 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC 1740672189 YRCZLQUZWUFDTR-CQSZACIVSA-N 433.556 -0.495 30 10 IBEE N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCO[C@]3(CCOC3)C2)CC1 469514502 XVVMZAUSUFIXCQ-HXUWFJFHSA-N 434.518 -0.118 30 10 IBEE Cn1nccc1C=c1sc(=C(C#N)C(=O)N2CCOCC2)n(C[C@H]2CCCO2)c1=O 502006147 SOZYHLAKAOBOJX-OAHLLOKOSA-N 429.502 -0.816 30 10 IBEE C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 610090279 XQHPIWDCIJSISW-GOEBONIOSA-N 440.547 -0.444 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@H]2CS(=O)(=O)c3ccccc3O2)CC1 1152974266 QVOTZIJAGYMXPA-CQSZACIVSA-N 427.504 -0.777 30 10 IBEE CCOCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCO[C@H](C#N)C1 1297491491 OGUHRHHXODLODH-HUUCEWRRSA-N 428.515 -0.234 30 10 IBEE C#CCNC(=O)C1CCN(c2nnc(C(=O)NC(C)C)n2CCCn2cnnn2)CC1 1300710717 JHGGOFOZBIPMDH-UHFFFAOYSA-N 428.501 -0.541 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cnn(-c3ccccc3OC)c2)CC1 1309802577 VCAXSTUPQLAUGM-UHFFFAOYSA-N 439.519 -0.345 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@@H]2CCN(c3ccc4c(c3)OCCO4)C2=O)CC1 1632960386 GEPUIFUVHKSQNO-INIZCTEOSA-N 448.501 -0.578 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(O)CCOC1 1705598063 APDDGWUUCVBNLM-LPHOPBHVSA-N 437.522 -0.775 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCC(C)(C)O)[C@@H]1CCS(=O)(=O)C1 1740627352 PQCHHCIJYUWOSE-HUUCEWRRSA-N 444.579 -0.032 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H](C)N1CCN(CC)CC1 1760195239 ZJMMXONUOCVGIL-ZWKOTPCHSA-N 435.598 -0.013 30 10 IBEE C=CCNC(=O)Cn1c(COc2ccc(C#N)cc2)nnc1N1CCO[C@H](C(=O)NC)C1 1760526143 FRLLLCREADGGRZ-KRWDZBQOSA-N 439.476 -0.018 30 10 IBEE CS(=O)(=O)NCCCn1c([C@H]2CCC(=O)N2)nnc1N1CCN(C2CC2)[C@@H](C#N)C1 1771366388 OEQYQXUCISMINQ-LSDHHAIUSA-N 436.542 -0.655 30 10 IBEE COc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1OC 245240983 VXUKDVBPBWVORY-MPMUDTCISA-N 445.436 -0.517 30 10 IBEE N#Cc1ccc(F)c(CS(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 500649456 HUPXJESGVZKQAG-UHFFFAOYSA-N 432.499 -0.278 30 10 IBEE COC(=O)CNC(=O)Cc1ccc(NC(=O)C(=O)N2CCN(C3CC3)[C@@H](C#N)C2)cc1 732706889 RGICHRPAHRQQPZ-KRWDZBQOSA-N 427.461 -0.344 30 10 IBEE C#CCN(CCOC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(O)CCC1 1359023961 BOPPZLBCOBHCPK-OAHLLOKOSA-N 427.527 -0.388 30 10 IBEE C=CCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCC(NC(=O)COC)CC1 1595405336 KMBVNHVMDPAQFC-HNNXBMFYSA-N 442.542 -0.472 30 10 IBEE N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC(NC(=O)N3CCOCC3)CC2)cc1 1630556477 DMXZTSBXQCRTFY-UHFFFAOYSA-N 435.506 -0.131 30 10 IBEE CS(=O)(=O)NCCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CC[C@](F)(C#N)C1 1698318311 XLQBTJFXTFMDQY-WFASDCNBSA-N 434.519 -0.439 30 10 IBEE C=C(C)COCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@@H]2C1 1760351212 DKQJQTAYZIARBS-ZIAGYGMSSA-N 427.531 -0.305 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)CCC(=O)NC 1760555120 XOTMDKICWRHFHR-ZDUSSCGKSA-N 433.556 -0.647 30 10 IBEE C=C(C)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2C(=O)OC[C@@H]2C1 802580020 HMNHTMUDKFMBHI-UONOGXRCSA-N 426.499 -0.172 30 10 IBEE COCCCn1nccc1C=c1sc(=C(C#N)C#N)n(CCN2CCOCC2)c1=O 802722120 HYHOLOBGYSIEOR-UHFFFAOYSA-N 428.518 -0.498 30 10 IBEE C#CCN(c1nnc(Cc2cccnc2)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1300498630 MDMNIBOYVJQQMH-WIYYLYMNSA-N 444.561 -0.043 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccccc2CN2CC[C@H](O)C2)CC1 1312480480 JTZYDFGBFAZPNU-IBGZPJMESA-N 435.550 -0.452 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCCNC(=O)C(C)C)CC1 1359028891 IHDWKUZWHPYBQU-MRXNPFEDSA-N 439.586 -0.194 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)N=[S@@](=O)(c2ccccc2)N(C)C)CC1 1622498897 ZMNVSZSGPVSBSU-SANMLTNESA-N 449.580 -0.680 30 10 IBEE C=CCS(=O)(=O)CCn1c(C(=O)NC(C)C)nnc1N1CC[C@@](C)(C(=O)NC)C1 1722726170 XTONPVWYISKSPM-GOSISDBHSA-N 426.543 -0.021 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCC(=O)N2)nnc1N1CC[C@@H]2NC(=O)OC[C@H]2C1 1760556139 VSRPEYSLYDSNGL-RDBSUJKOSA-N 438.510 -0.235 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCN([C@H]3CCN(S(=O)(=O)CCC)C3)CC2=O)CC1=O 1856850129 LOLALPGQNVILDI-CVEARBPZSA-N 426.539 -0.494 30 10 IBEE C=CCn1c([C@@H]2COc3ccccc3O2)nnc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1O 795469063 MBKORSCEQNGTBS-CQDKDKBSSA-N 441.487 -0.092 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCCC1 1300671739 ODGBBRLUDOJRLE-KRWDZBQOSA-N 440.570 -0.207 30 10 IBEE CCS(=O)(=O)NCCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1 1516850471 HJXSCNZRSAWTSG-AWEZNQCLSA-N 430.556 -0.141 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCC(C(=O)NCCOC)CC1 1749664198 YFENXVWXCRQCNS-UHFFFAOYSA-N 430.513 -0.040 30 10 IBEE CC(C)(C)OC(=O)NC1(C(N)=O)CN(C(=O)c2n[nH]cc2B2OC(C)(C)C(C)(C)O2)C1 2255629005 PMIHFAZBKWAUTH-UHFFFAOYSA-N 435.290 -0.087 30 10 IBEE CCCNC(=O)C(C#N)=c1sc(=Cc2cncs2)c(=O)n1CCN1CCOCC1 767881418 VZSGKFUSJRBYSL-UHFFFAOYSA-N 433.559 -0.272 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC(Cn2ccnn2)CC1 1508090952 KPTAJYRPUSPNMA-INIZCTEOSA-N 448.553 -0.010 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1588024536 GMORJEPTLJIMPI-YWZLYKJASA-N 448.549 -0.381 30 10 IBEE O=C1C=CC=N/C1=C(/O)NCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Cc1ccccc1F 1628386825 ZPQWBSWMTBMQNR-QBELJNMPSA-N 430.436 -0.027 30 10 IBEE C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@@H](Oc3ccnc(C(=O)NC)c3)C2)C1=O 1638166354 QSJIRYGVGBYIFV-CQSZACIVSA-N 429.433 -0.212 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(OC)ccc2C(=O)OC)CC1 1665750385 KUMWVHPOMZXKAR-UHFFFAOYSA-N 431.492 -0.744 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@H]2C1 1705653579 LCRISRKWYHCCTP-QWHCGFSZSA-N 428.540 -0.105 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCC[C@@H](CNS(C)(=O)=O)C1 1722692545 QHCLGABQUMPBKC-AWEZNQCLSA-N 441.558 -0.516 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CCC(C#N)CC3)n2C[C@@H]2COCCO2)C1 1731012045 ANVWOAYDJDBETL-HZPDHXFCSA-N 440.526 -0.234 30 10 IBEE C#CCN(c1nnc(C(=O)Nc2ccccn2)n1CC(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 1740615435 DQPWTTUYUVEUMZ-CQSZACIVSA-N 445.505 -0.360 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H]2CCC(=O)N2)nnc1N(CC)[C@@H]1CCS(=O)(=O)C1 1760553683 GFSQBTWTMRKAGU-ZIAGYGMSSA-N 445.567 -0.157 30 10 IBEE CN(C)C(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@](F)(C#N)C1 1766875290 BLNVTMQNCKGZDO-LRDDRELGSA-N 429.478 -0.859 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H](C)NS(C)(=O)=O)n1C[C@@H]1CC(=O)N(CCOC)C1 1286272307 AYANQLDMVGPHBL-SOUVJXGZSA-N 426.543 -0.159 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCOCCCO)[C@H]1CCS(=O)(=O)C1 1300493501 VSNJZRCRIPHUGK-GJZGRUSLSA-N 425.511 -0.745 30 10 IBEE CS(=O)(=O)N1CCN(c2nnc(CC3CC3)n2CCN/C(O)=C2\N=CC=CC2=O)CC1 1302480393 RPVFFFBBTJUUPK-ISLYRVAYSA-N 449.537 -0.161 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC1([S@@](C)=O)CC1 1507651742 BJXLINNOFDINIW-OHZJNBGDSA-N 439.563 -0.405 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN2CCSCC2)CC1 1539430584 JZESUMBNAZNZDP-INIZCTEOSA-N 441.627 -0.308 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)CC1 1681337766 HLYXWVCPYYGOOK-IBGZPJMESA-N 435.550 -0.318 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)NC(C)C)nnc1N1CCC(N(C)S(C)(=O)=O)CC1 1705894658 GWXCYEISLSJOTH-UHFFFAOYSA-N 441.558 -0.421 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@H](C#N)C2)n1CCCCN1CCOCC1 1741945647 VLAFTBWGWMAGME-JKSUJKDBSA-N 441.558 -0.271 30 10 IBEE C=CCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN1CCN(CCO)CC1 1870535096 GJBVVQVVNUQKLT-UHFFFAOYSA-N 449.596 -0.019 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1NC(=O)CC1(C)C 1300309159 GFJAGCMHOAXASY-KKUMJFAQSA-N 438.554 -0.016 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NC2CCN([C@H]3CCCC[C@@H]3O)CC2)CC1 1312289468 VIFFKMKIQKTRDM-ROUUACIJSA-N 427.571 -0.451 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CC(C)(C)C(=O)NC)[C@H]1CCS(=O)(=O)C1 1539220801 LVMFPASUQRBHSI-UONOGXRCSA-N 436.538 -0.372 30 10 IBEE C[C@]1(Cn2c([C@H]3CN(S(C)(=O)=O)CCO3)nnc2N2CCO[C@H](C#N)C2)CCCO1 1542017886 BAHUINNZKHIGLG-IIDMSEBBSA-N 440.526 -0.091 30 10 IBEE C#CCN(c1nnc([C@H]2CCOC2)n1CCCNS(C)(=O)=O)[C@H]1CCS(=O)(=O)C1 1588054188 LHMPRABQWHLPPZ-GJZGRUSLSA-N 445.567 -0.652 30 10 IBEE C=CCCOCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1705829694 AJAMJHGXRDITPS-HNNXBMFYSA-N 442.542 -0.518 30 10 IBEE C#CCCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)Cn2cnnn2)CC1 1740571470 OWUFOUUCNJREHF-HNNXBMFYSA-N 426.485 -0.632 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(=O)NCC(F)(F)F)CC1 1748989658 OBGMKUBJMPYTLV-ZDUSSCGKSA-N 448.471 -0.386 30 10 IBEE CCC(=O)N1CSC[C@@H]1C(=O)NCC#CCNC(=O)[C@@H]1CSCN1C(=O)CC 680339491 HUSXADZVJGSHHV-OKILXGFUSA-N 426.564 -0.155 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCCCNC(=O)c2ccc(F)cc2)CC1 1221991954 WAJDTQRGYLAVIK-UHFFFAOYSA-N 425.486 -0.260 30 10 IBEE C=CCCOCCn1c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)nnc1[C@@]1(OCC)CCOC1 1301261753 LCYXPQMKEOUMMG-IIBYNOLFSA-N 448.524 -0.330 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C#N 1359300574 FVBJLYIDVRIYNT-KGLIPLIRSA-N 425.515 -0.491 30 10 IBEE C=CCNC(=O)Cn1c(-c2ccccc2OC)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1508082033 RCHPDSLIANRFNR-AWEZNQCLSA-N 439.476 -0.597 30 10 IBEE CC(C)(C)OC(=O)CN1CCC[C@H](C(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1=O 1616336460 ONWPENVGKKHHHH-CKFHNAJUSA-N 425.507 -0.037 30 10 IBEE N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCOC3(CCS(=O)(=O)CC3)C2)cc1 1648065328 VXBGUQVEJDJCRL-UHFFFAOYSA-N 427.504 -0.357 30 10 IBEE C#CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cnn(C)c1I 1653703598 MJPQDAAZTVJNLP-VIFPVBQESA-N 443.288 -0.164 30 10 IBEE CN(C)CCN1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1=O 468209376 HXXMDTDGIWNAOV-KRWDZBQOSA-N 433.534 -0.199 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1358948361 ATQKHLNZWGIVBS-KBPBESRZSA-N 431.540 -0.885 30 10 IBEE C#CCN1CCN(c2nnc([C@]3(OCC)CCOC3)n2CC(=O)N2CCOCC2)CC1 1705635461 ZJCBZXJZEMGRJS-NRFANRHFSA-N 432.525 -0.456 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@@H]2CCOC2)nnc1N1CCN(CC(=O)N(C)C)CC1 1705936442 QXVZAKDYCDORAI-MRXNPFEDSA-N 440.570 -0.407 30 10 IBEE C#CCN(c1nnc(Cc2ccncc2)n1C[C@@]1(O)CCN(C)C1)[C@@H]1CCS(=O)(=O)C1 1760188908 DPGQJCRHYYXYCI-WIYYLYMNSA-N 444.561 -0.043 30 10 IBEE C#CC1(O)CN(C(=O)[C@@H](CCC(N)=O)NS(=O)(=O)c2ccccc2C(F)(F)F)C1 1179982053 APTMOSJIKXHTEL-GFCCVEGCSA-N 433.408 -0.176 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1C[C@H](C)O[C@H](COC)C1 1359300767 JXQYANORFMIXEF-ZNMIVQPWSA-N 427.527 -0.278 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 1508081440 ZJNRXWOLEHHDNA-MRXNPFEDSA-N 428.497 -0.192 30 10 IBEE C#CCN(c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H](F)COC)[C@H]1CCS(=O)(=O)C1 1588054733 PQIHPAQUKODETP-ILXRZTDVSA-N 448.542 -0.209 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN2CCOC[C@H]2C1 1705534546 KQRCSWUHLZSGDM-SJORKVTESA-N 438.554 -0.455 30 10 IBEE C#CCN(CCOC)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1ccc(C(N)=O)nc1 1722429679 VAFGJQJKOZUQMS-OAHLLOKOSA-N 432.506 -0.192 30 10 IBEE C#CCN(c1nnc([C@H]2CCS(=O)(=O)C2)n1C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 1740627043 OEWUXZMOZNEBAL-ARFHVFGLSA-N 442.563 -0.014 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCOC[C@H]1C 1749668571 ACZFWVGEVPCUHH-ZIAGYGMSSA-N 428.515 -0.862 30 10 IBEE C=CCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(C(C)=O)CC2)n1 1871507502 OXZWVXSKZIGJRR-UHFFFAOYSA-N 432.510 -0.049 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2CC(=O)OC)CC1 1213522271 OYOKOVOLDGBSGW-UHFFFAOYSA-N 445.519 -0.815 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(C(N)=O)nc2)CC1 1359035696 BPBGYUOAAXZOMB-MRXNPFEDSA-N 443.533 -0.522 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 1508084537 CHXCAXXMEOAHKL-JKSUJKDBSA-N 444.540 -0.726 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2OCC[C@H]2COC)nnc1N1CCO[C@H](CNC(C)=O)C1 1540877286 PMXIUDYEURIFQL-JZXOWHBKSA-N 436.513 -0.354 30 10 IBEE Cn1cc(C(=O)NC[C@H]2CCCN2C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)cn1 1569041113 AKCARFGUJWFNIT-CQSZACIVSA-N 430.490 -0.120 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1689978457 WALZEUQFJUPFED-GFCCVEGCSA-N 446.480 -0.576 30 10 IBEE C=C(C)COCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC[C@H](C(N)=O)C1 1722538383 XJUQBMYKWRXVDR-LSDHHAIUSA-N 442.542 -0.485 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)N2CCCC2)nnc1N1CCC(NS(C)(=O)=O)CC1 1722692821 XXVBCQJCZIESQD-UHFFFAOYSA-N 439.542 -0.666 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CC1(S(C)(=O)=O)CCC1 1760175815 SBDANTMPBGXHAY-CQSZACIVSA-N 445.567 -0.352 30 10 IBEE Cn1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1=O 444504946 JBYBDJHGGPABCE-UHFFFAOYSA-N 429.458 -0.271 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCC(=O)N[C@H](C)CC)CC1 1359029462 YNOVHSVOISCNAA-HZPDHXFCSA-N 439.586 -0.052 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN2C(=O)N(C)C[C@H]2C1 1359300642 HGJAQCJSXRSWKZ-KBPBESRZSA-N 437.526 -0.962 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC(C)(OC)C1 1508091344 NBXWZQIAMMBMBM-ZDUSSCGKSA-N 428.515 -0.862 30 10 IBEE C=CCS(=O)(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CCN2C(=O)NC[C@@H]2C1 1595823692 QRLGOSPBFGNNKE-MRXNPFEDSA-N 448.553 -0.046 30 10 IBEE C=C(C)COCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](C(=O)NC)C1 1749213899 ROZQMNRGVMIZRP-KBPBESRZSA-N 430.531 -0.568 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2COCCN2C(=O)OC(C)(C)C)nnc1N1CCNC(=O)C1 1749669366 KARRQEVSBDAWAX-AWEZNQCLSA-N 449.512 -0.175 30 10 IBEE C=CCN1C(=O)c2ccc(C(=O)N3CCn4c(nn(CC(=O)N(C)C)c4=O)C3)cc2C1=O 469889691 ATFFHJHFZONNAA-UHFFFAOYSA-N 438.444 -0.429 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CCc1n[nH]c(C)n1)[C@@H]1CCS(=O)(=O)C1 1300491295 GMBJOEFPSPUYQA-KGLIPLIRSA-N 432.510 -0.475 30 10 IBEE C#CC1(O)CN(C(=O)CCc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2C)C1 1456810585 SGUILAOZDYHDJP-UHFFFAOYSA-N 432.502 -0.267 30 10 IBEE C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)c2cn(C[C@@H]3CNC(=O)O3)nn2)c1 1518826055 LLQRTQCGLSWKRL-KRWDZBQOSA-N 438.444 -0.127 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCC(=O)N(C)C 1539017328 ZNOLBHSVSMWUDA-CABCVRRESA-N 426.543 -0.063 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)[C@@H]1CCS(=O)(=O)C1 1587861756 PMXUUQWYKBPLSD-CABCVRRESA-N 445.567 -0.352 30 10 IBEE CS(=O)(=O)N1CCO[C@H](c2nnc(N3CCO[C@H](C#N)C3)n2CC2CCOCC2)C1 1620171445 BEWYEKTVHCWJOS-CVEARBPZSA-N 440.526 -0.234 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(CCNS(C)(=O)=O)cc2)CC1 1643372270 DECACEPLFBLXAQ-UHFFFAOYSA-N 428.536 -0.996 30 10 IBEE C#CCN(c1nnc([C@@]2(OCC)CCOC2)n1CCC(=O)NC)[C@@H]1CCS(=O)(=O)C1 1689982566 QEXYRTKFPKCJRS-DNVCBOLYSA-N 439.538 -0.307 30 10 IBEE C=CCCOCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C)C(=O)C1 1705829695 AJAMJHGXRDITPS-OAHLLOKOSA-N 442.542 -0.518 30 10 IBEE Cc1ccc(Cn2c([C@@H]3CCS(=O)(=O)C3)nnc2N2CCO[C@@H](C#N)C2)c(=O)n1C 1707499796 FCYAOMOVUOWLGC-CVEARBPZSA-N 432.506 -0.036 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCC[C@H](S(C)(=O)=O)C1 1740960072 KOCJKAUQMFJTLS-KBPBESRZSA-N 445.567 -0.504 30 10 IBEE C#CCN(c1nnc([C@@H]2CCCOC2)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1760187429 JKRMHCNGWRAYPJ-HUUCEWRRSA-N 430.552 -0.157 30 10 IBEE CC1(C)OB(c2ccc(S(=O)(=O)NCCS(=O)(=O)CCO)s2)OC1(C)C 2361006640 XCVSRSVGDKAVCI-UHFFFAOYSA-N 425.359 -0.267 30 10 IBEE COC1=C(C)C(=O)[C@@]23N4[C@H]5CN2[C@@](OC)([C@H]54)[C@H](COC(N)=O)[C@@]3(Br)C1=O 102212212 IKZLWYIJXWIKPR-CDIGIAIUSA-N 428.239 -0.662 30 10 IBEE CS(=O)(=O)NC[C@@H]1CCC[C@H]1NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21 800665396 GTXIHJPSSNDUJT-GXTWGEPZSA-N 428.536 -0.051 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@@]1(C)CN(C)C1=O)[C@H]1CCS(=O)(=O)C1 1300479662 REXBCISMOXFPML-IFXJQAMLSA-N 436.538 -0.479 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCCOC2)nnc1N1CC[C@H](S(=O)(=O)NCC)C1 1359299908 PNLOLCMUFMDYBL-CABCVRRESA-N 426.543 -0.008 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CC=CCC1 1690019424 IJJZYVQPFSSZML-SFHVURJKSA-N 432.550 -0.054 30 10 IBEE C=CCO[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(=O)N2CCOCC2)C1 1705925581 QVFVQTNZJHJLAF-HZPDHXFCSA-N 439.538 -0.180 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOC1=O 1722413709 QCEQDZIMWIGDSV-HNNXBMFYSA-N 440.526 -0.087 30 10 IBEE C=CCNC(=O)Cn1c(-c2cnn(C)c2)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1760523261 RIRJRFATWWFDFH-AWEZNQCLSA-N 427.469 -0.547 30 10 IBEE Cn1c(=O)c2[nH]c(Sc3nnc(N/N=C/c4cccc(O)c4)n3N)nc2n(C)c1=O 20915085 RYHUKVLZUNCENO-CNHKJKLMSA-N 428.438 -0.432 30 10 IBEE O=C(O)c1nnn([C@@H]2CO[C@@H]3[C@H](OS(=O)(=O)c4ccccc4)CO[C@@H]32)c1C(=O)O 247442529 XOVXZFYKTCNTBS-DMTCVQMQSA-N 425.375 -0.213 30 10 IBEE CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)C1=O 1198072039 NYUUFBKXVQEKBQ-RYGJVYDSSA-N 445.501 -0.255 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCN(C(=O)N3CCCC3)C2)CC1 1248634660 QSSPLPCOQDMRNJ-MRXNPFEDSA-N 426.543 -0.539 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CC(=O)NCC=C 1286429480 BSEGKHDMMKIWQU-INIZCTEOSA-N 434.522 -0.624 30 10 IBEE C=CCCOCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)NC[C@@H]2C1 1286705613 BAFBTVNFUBUTKZ-ZIAGYGMSSA-N 427.531 -0.305 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(F)c(S(=O)(=O)N(C)C)c2)CC1 1455115818 SFTFSTOBWLJKMS-UHFFFAOYSA-N 432.499 -0.699 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1 1455116413 YQUBEIIFSUTYEY-ZDUSSCGKSA-N 426.445 -0.071 30 10 IBEE C#CCN(c1nnc(-c2cnccn2)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1507631620 RDLSKDJXLYOATB-GFCCVEGCSA-N 439.448 -0.257 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2Cc2ccc(C)n(C)c2=O)CC1 1539446314 BJBSGOGQFBDYTQ-GOSISDBHSA-N 444.561 -0.009 30 10 IBEE N#Cc1cn(CCO)c(=O)n(CC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1=O 1656732547 LBGRHLQLCWRAEG-UHFFFAOYSA-N 425.445 -0.249 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1CC(=O)NCC1CC1)[C@H]1CCS(=O)(=O)C1 1705559297 WTXQJBPZZKRVAJ-INIZCTEOSA-N 448.549 -0.333 30 10 IBEE C=CCNC(=O)Cn1c(-c2noc3c2COCC3)nnc1N1CCN(C(=O)NC)CC1 1705901378 JXBBJMIMDAVZGA-UHFFFAOYSA-N 430.469 -0.231 30 10 IBEE C=CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC([C@]2(C)NC(=O)NC2=O)CC1 1722682772 IETAKUIFMHWKKV-DIFFPNOSSA-N 425.515 -0.111 30 10 IBEE C#CCN1CCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@@H](F)COC)CC1 1760261418 LQIYMGSYJBLSIH-CVEARBPZSA-N 444.533 -0.649 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(CCNC(C)=O)cc2)CC1 1213522110 LQBPOSFJXXQSDP-UHFFFAOYSA-N 428.536 -0.861 30 10 IBEE N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H](O)CN3c3ccncn3)CC2)cc1 1464031888 JNWRFAOEJVNKJA-WMZOPIPTSA-N 442.501 -0.179 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)C[C@@H]2COCCN2C(=O)OC(C)(C)C)CC1 1643372445 LUUQNEATANTURI-OAHLLOKOSA-N 430.527 -0.376 30 10 IBEE C=C(Br)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCN2C(=O)C(=O)NC[C@@H]2C1 1690228480 YDNRIZVGSGLZGT-MNOVXSKESA-N 438.286 -0.715 30 10 IBEE C#CCN(CC#CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@]1(C)CN(C)C1=O 1722395868 CIEAGEYWNLKFOM-OXJNMPFZSA-N 448.549 -0.448 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCO[C@H](c2cnn(C)c2)C1 1722698690 KMLYODLYSNGJSB-HOCLYGCPSA-N 449.537 -0.206 30 10 IBEE CC(=O)N1CCN(CCn2c(C(=O)N3CCCC3)nnc2N2CCO[C@H](C#N)C2)CC1 1760620735 HQRGZNGGFJHTRT-QGZVFWFLSA-N 430.513 -0.593 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1C[C@]1(OC)CCOC1)[C@@H]1CCS(=O)(=O)C1 1286388738 BDNWDWLVKQZCNA-ZRGWGRIASA-N 437.522 -0.339 30 10 IBEE C#CCN(CCOC)c1nnc(C(=O)N2CCCC2)n1C[C@@H]1CCN(S(C)(=O)=O)C1 1286461910 ZNBDNAZURNZNSK-MRXNPFEDSA-N 438.554 -0.118 30 10 IBEE C=CCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N(CC)[C@H]1CCS(=O)(=O)C1 1359287475 FXDGPJXWIQNLNU-UONOGXRCSA-N 433.556 -0.190 30 10 IBEE C#CCN(CC)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCNS(=O)(=O)CC 1690077110 ITWFIOPNHKLSIS-AWEZNQCLSA-N 448.571 -0.990 30 10 IBEE C=CCn1c([C@H]2CCS(=O)(=O)C2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1690643786 VZOAQLAFIREVFC-INIZCTEOSA-N 438.554 -0.653 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCc1cnn(C)n1 1705495717 ULMJBGAWWSNJCU-ZBFHGGJFSA-N 436.542 -0.170 30 10 IBEE C#C[C@H](C)N(C)c1nnc([C@H]2CCS(=O)(=O)C2)n1CC1(O)CCS(=O)(=O)CC1 1740551512 LDYLPELSDPGYNB-KBPBESRZSA-N 430.552 -0.422 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCOCCOC)[C@H]1CCS(=O)(=O)C1 1760187997 MQGJPIZMZHOEPB-LSDHHAIUSA-N 425.511 -0.481 30 10 IBEE CS(=O)(=O)CC[C@H](C(=O)N=c1[nH][nH]c(CC#N)c1C#N)N1C(=O)c2ccccc2C1=O 1865989146 ZVIKFOGZXSOZOE-OAHLLOKOSA-N 440.441 -0.193 30 10 IBEE CCn1nccc1C=c1sc(=C(C#N)C(=O)N[C@H](C)COC)n(C[C@@H]2CCCO2)c1=O 512726629 ZIXVPFBASLVSAE-ZBFHGGJFSA-N 445.545 -0.041 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CC[C@H](CO)O1 1300312353 YVFBYZGQJWJHSQ-QKPAOTATSA-N 427.527 -0.391 30 10 IBEE C#CCN(c1nnc([C@@H]2CCC(=O)N2)n1CC(=O)NCC(F)F)[C@@H]1CCS(=O)(=O)C1 1358962592 SISUNRLZHYYKFF-NEPJUHHUSA-N 444.464 -0.763 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1C[C@H]1CCCS(=O)(=O)C1 1539239963 UILCEZYZRXWVFP-HUUCEWRRSA-N 427.552 -0.214 30 10 IBEE Cc1nnc(N2CCC(N(C)S(C)(=O)=O)CC2)n1CCN/C(O)=C1\N=CC=CC1=O 1707885510 PRHAVKREBRIPIZ-WUKNDPDISA-N 437.526 -0.027 30 10 IBEE C=CCN([C@@H]1CCN(C)C1=O)[C@@H]1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)C1=O 1854241628 PRTXCEJDKCPLBU-HZPDHXFCSA-N 426.539 -0.496 30 10 IBEE CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(N)c4C[C@H]3C[C@@H]12 141747699 UNWRIWATQPEZLL-FWUAKHQDSA-N 429.429 -0.297 30 10 IBEE Cc1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCCCN3CCOCC3)[C@@H]2O)cc1 245380752 KIPZUOHRYRCMSU-DEPCRRQNSA-N 442.534 -0.135 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@H](CCS(C)(=O)=O)NC(=O)OC(C)(C)C)CC1 767410441 ARFVUGUJEXDTDY-HNNXBMFYSA-N 444.554 -0.792 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCS(=O)(=O)C2)nnc1N(C)[C@H](C)CS(C)(=O)=O 1359300992 OJEDJSUOEXDXHW-OLZOCXBDSA-N 433.556 -0.648 30 10 IBEE C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(C[C@H]3CCCS3(=O)=O)CC2)c1 1642017523 WVCRYRAYSKXZAA-GOSISDBHSA-N 439.559 -0.067 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@]1(C)CN(C2CC2)C1=O 1705551104 GPUCXXGOTMDNRO-BEFAXECRSA-N 436.538 -0.309 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3CCC(=O)N3)n2C[C@@H]2CC(=O)N(CCOC)C2)CC1 1705638636 RETQFSXOEXEDSR-IAGOWNOFSA-N 429.525 -0.521 30 10 IBEE C#CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N(C)C[C@H](C)C(=O)NC 1722333312 VGWYCHKQNSQWMR-GJZGRUSLSA-N 426.543 -0.157 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H](C)NS(C)(=O)=O)n1CCN1CCN(C)C(C)(C)C1 1722374157 VBNALDVOKCYZDU-QGZVFWFLSA-N 435.598 -0.013 30 10 IBEE CC(C)(C)OC(=O)NC1(C(N)=O)CN(C(=O)c2ncncc2B2OC(C)(C)C(C)(C)O2)C1 2267597293 UTZQMLBQOJEPNC-UHFFFAOYSA-N 447.301 -0.020 30 10 IBEE C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 479926923 GYYJWPDPJYTHML-MRXNPFEDSA-N 449.533 -0.772 30 10 IBEE C=CCn1c([C@H](C)OCCOC)nnc1N1CCN(S(=O)(=O)N2CCOCC2)CC1 508810570 PTCAQBDLGIZGCP-INIZCTEOSA-N 444.558 -0.113 30 10 IBEE C=CCNC(=O)CN1CCN(C(=O)NCc2cccnc2N2CCC(C(N)=O)CC2)CC1 524463680 PMJDQXRTOSRANX-UHFFFAOYSA-N 443.552 -0.087 30 10 IBEE C#CCN(CCS(=O)(=O)c1ccccc1S(=O)(=O)N(C)C)[C@@H]1CCS(=O)(=O)C1 799307612 MMOTWZPUJOCVBO-OAHLLOKOSA-N 448.588 -0.167 30 10 IBEE C#CCCCn1c([C@@H]2CCC(=O)N2)nnc1N1CCN(C(=O)CN2CCOCC2)CC1 1358928226 WZPMTPIYUVEXTA-KRWDZBQOSA-N 429.525 -0.377 30 10 IBEE C=CCNC(=O)Cn1c(CN2CCCC2=O)nnc1N1CCN2C(=O)N(CC)C(=O)[C@@H]2C1 1722703060 VFCSKPHBIUBEJK-AWEZNQCLSA-N 444.496 -0.825 30 10 IBEE CN(C)S(=O)(=O)CCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C#N)CC1 1729344587 AYWNVDLXLVTFTN-CQSZACIVSA-N 430.556 -0.188 30 10 IBEE C#CCNC(=O)CN1CCCN(S(=O)(=O)c2ccc3c(c2)S(=O)(=O)CC3)CC1 763329239 TUEVDTQVIIZSAQ-UHFFFAOYSA-N 425.532 -0.538 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCCNC(=O)C(C)C)CC1 1359028890 IHDWKUZWHPYBQU-INIZCTEOSA-N 439.586 -0.194 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)Nc2ccccc2C(=O)N2CCOCC2)CC1 1465005989 PJDNYJGNCCAXSC-UHFFFAOYSA-N 435.506 -0.224 30 10 IBEE CN1CC[C@@](O)(Cn2c(-c3cccc(C#N)c3)nnc2N2CCN(S(C)(=O)=O)CC2)C1 1554355718 BREBQZVPZZPZNM-FQEVSTJZSA-N 445.549 -0.035 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)NCc2ccncc2OC[C@H]2CCOC2)CC1 1686683619 LGVFCRQXLXCJSQ-INIZCTEOSA-N 437.522 -0.208 30 10 IBEE CC(=O)N1CCN(CCn2c([C@H]3CCS(=O)(=O)C3)nnc2N(C)C[C@H](C)C#N)CC1 1722796793 CQKSKJAWUTUOCJ-WBVHZDCISA-N 437.570 -0.060 30 10 IBEE C=CCN1C[C@H](C(=O)N2CCC[C@H](N3CCN(S(=O)(=O)C4CC4)CC3)C2=O)CC1=O 1853878185 ONHANEVXOHGLTF-WBVHZDCISA-N 438.550 -0.352 30 10 IBEE Cn1nc(C(=O)NC2(C(N)=O)CN(C(=O)OC(C)(C)C)C2)cc1B1OC(C)(C)C(C)(C)O1 2267127585 KDXOGNZWWULWQX-UHFFFAOYSA-N 449.317 -0.076 30 10 IBEE CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3[C-](O)c4c(O)c#cc(N)c4C[C@@H]3C[C@H]12 585661067 BQLYLXVZRDQDLR-IKFMWCPTSA-N 428.421 -0.627 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)N[C@H]2CCN(c3c(F)cccc3F)C2=O)CC1 1230066513 BDWBDOBWJIZPKE-HNNXBMFYSA-N 441.460 -0.135 30 10 IBEE C=C(Cl)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)C(=O)NC[C@H]2C1 1286619707 VBYFLHSDBQDJMX-LBPRGKRZSA-N 430.856 -0.175 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCN1CCOCC1 1358891057 YZSZKRJGFNATGU-SJORKVTESA-N 440.570 -0.209 30 10 IBEE C#CCN1CCN(c2nnc(Cc3ccncc3)n2CC2(O)CCS(=O)(=O)CC2)CC1 1359037341 GFHNXABFEBFXSR-UHFFFAOYSA-N 444.561 -0.041 30 10 IBEE C#CCN(c1nnc(C(=O)N2CCCC2)n1C[C@H]1CCC(=O)N1)[C@H]1CCS(=O)(=O)C1 1507623387 WKWQQGZMFDNXPO-CABCVRRESA-N 434.522 -0.581 30 10 IBEE C#CCN1CCN(c2nnc(C(=O)NC(C)C)n2CCS(=O)(=O)NC(C)C)CC1 1507715768 IBJOYKOVWXNQFN-UHFFFAOYSA-N 425.559 -0.501 30 10 IBEE C#CCN1CCN(c2nnc(Cn3nc(C)cc3C)n2C[C@]2(O)CCS(=O)(=O)C2)CC1 1507727250 PAOIPCGHGBTOAD-HXUWFJFHSA-N 447.565 -0.555 30 10 IBEE CCS(=O)(=O)NCCn1c(N2CCO[C@@H](C#N)C2)nnc1[C@@]1(OC(C)C)CCOC1 1617405150 ZIRAJYZGQYATJJ-MAUKXSAKSA-N 442.542 -0.013 30 10 IBEE C#CCN1CCC[C@H](NC(=O)[C@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)C1 1634555153 RMTOUSQXYWXJHW-WMZOPIPTSA-N 441.575 -0.018 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2OC)CC1 1663864217 QGFGISXSOPRXDT-UHFFFAOYSA-N 431.492 -0.744 30 10 IBEE C#CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1CCN1CCOCC1(C)C 1748790266 HROJMGIGYQKZRL-MRXNPFEDSA-N 440.570 -0.209 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1C[C@H]1CC(=O)N(CCOC)C1 1748846511 HXSNTSSOGXFNQO-DLBZAZTESA-N 433.534 -0.252 30 10 IBEE C#CCN(c1nnc(-c2cnn(C)c2)n1C[C@]1(O)CCO[C@H]1C)[C@H]1CCS(=O)(=O)C1 1760187202 BZZNPIRTOVQSCX-URLQWDBASA-N 434.522 -0.155 30 10 IBEE COCCn1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(C[C@@H]3CCCO3)c2=O)cn1 743728052 FZXQTSNYLFZZAU-INIZCTEOSA-N 445.545 -0.041 30 10 IBEE C#CCN(C(=O)NCc1ccc(S(=O)(=O)NCCOC)cc1)[C@H]1CCS(=O)(=O)C1 774173764 ZXUBFHJWIYQTOM-INIZCTEOSA-N 443.547 -0.057 30 10 IBEE C#CCNC(=O)CN(CC(=O)NCC#C)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 794244635 NMUZXGHERXXKGV-UHFFFAOYSA-N 426.838 -0.262 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)OCC)CC1 1286779007 GHXKOLARNJYBLI-CYBMUJFWSA-N 443.530 -0.531 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1C[C@H]2CCC(=O)N[C@H]2C1 1300734534 WMCXNFZRDDICBC-MJBXVCDLSA-N 426.568 -0.031 30 10 IBEE CS(=O)(=O)N1CCO[C@@H](c2nnc(N3CC[C@](F)(C#N)C3)n2CCOCCCO)C1 1316358507 ZPYVGYCDLGFXGX-PBHICJAKSA-N 446.505 -0.548 30 10 IBEE C=CCS(=O)(=O)CCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CC[C@](F)(C#N)C1 1540897627 OCYMOLQDFJIHPO-WFASDCNBSA-N 434.519 -0.069 30 10 IBEE C#CCNC(=O)CN1CCN(C(=O)[C@@H]2COCCN2C(=O)OCc2ccccc2)CC1 1568701404 POGWNBSLPXFYMH-IBGZPJMESA-N 428.489 -0.082 30 10 IBEE C#C[C@@H](C)N(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC 1587641347 ZLUKOTWTNWGNGT-KGLIPLIRSA-N 433.556 -0.496 30 10 IBEE Cc1c(C(=O)N2CCN(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)CC2)cnn1CCC#N 1625126861 TYDJSBHOLKJHSU-AWEZNQCLSA-N 429.524 -0.620 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)CN2C(=O)Cn3c(cc4ccccc43)C2=O)CC1 1650846373 UJTGETGPNJPSOT-UHFFFAOYSA-N 443.485 -0.765 30 10 IBEE C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Br)nc2F)CC1 1671159428 UHRMGHSPSLGHJM-UHFFFAOYSA-N 441.304 -0.243 30 10 IBEE C=CCNC(=O)Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(C(=O)N2CCOCC2)CC1 1705901356 JBXUQTZMUGZRNC-MRXNPFEDSA-N 445.524 -0.393 30 10 IBEE Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1[C@H]2O 13543685 GYHZYHMZEAWQFQ-XCLVFQIOSA-N 442.424 -0.053 30 10 IBEE C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CC[C@](O)(C(N)=O)C3)nnc12 530544014 NIYZVUKVUYSZHN-LJQANCHMSA-N 428.474 -0.229 30 10 IBEE C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)CC1 1136632868 QPLGBIHQEHHUNR-ICSRJNTNSA-N 444.507 -0.386 30 10 IBEE C#CCN(C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCS(=O)(=O)CC=C 1507617546 VUDOAGHUFHCXOT-AWEZNQCLSA-N 431.540 -0.719 30 10 IBEE Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1C[C@H]2CS(=O)(=O)C[C@]2(C#N)C1 1538308457 GSKUWQQDRFZSTF-GUYCJALGSA-N 442.519 -0.944 30 10 IBEE C#CCN(CC#CC)c1nnc([C@H](C)NS(C)(=O)=O)n1Cc1nnnn1CC1CC1 1539295463 ATGKOYFODRHYSU-AWEZNQCLSA-N 431.526 -0.204 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCCc1cnn(C)n1)[C@@H]1CCS(=O)(=O)C1 1705559214 UNQPXHCANPPVOI-MRXNPFEDSA-N 448.553 -0.196 30 10 IBEE C=CCN(C)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@@H]1CCS(=O)(=O)C1 1740900080 LGTIXZLXOYWLPE-UONOGXRCSA-N 433.556 -0.332 30 10 IBEE Cn1ccnc1CN1CCC[C@H](NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1=O 582517913 DXYBAFAGBUOORO-INIZCTEOSA-N 430.490 -0.123 30 10 IBEE C[C@@H]1CN(S(=O)(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3C#N)CC2)C[C@@H](C)O1 742177150 YMQKQXBJNXDMKR-ZIAGYGMSSA-N 443.551 -0.318 30 10 IBEE C#CCN(CC#C)c1nnc([C@@H]2CN(S(C)(=O)=O)CCO2)n1CCCn1cccn1 1286409043 HVLMHSINTBKBGC-KRWDZBQOSA-N 431.522 -0.029 30 10 IBEE C#CCN1CCN(c2nnc([C@H](C)OCCOC)n2C[C@@]2(O)CCS(=O)(=O)C2)CC1 1539430594 LRZKBWQXCHTQQD-LPHOPBHVSA-N 441.554 -0.693 30 10 IBEE C=CCNC(=O)Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(S(C)(=O)=O)CC1 1595569910 QQUKFTYNCPSLAH-UHFFFAOYSA-N 436.542 -0.476 30 10 IBEE N#CCS(=O)(=O)c1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c1 1624843575 NWVPXPGNOSYUCH-UHFFFAOYSA-N 438.481 -0.260 30 10 IBEE C#CCNS(=O)(=O)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1 1636475253 AFJNQHFXRQODOU-KRWDZBQOSA-N 434.518 -0.345 30 10 IBEE C[C@@H]1CN(c2nnc([C@@H]3CCOC3)n2CCN/C(O)=C2/N=CC=CC2=O)CC(=O)N1C 1693799419 AKKQVBORAAWHQV-ORQRPPJRSA-N 429.481 -0.025 30 10 IBEE C=CCNC(=O)Cn1c([C@@H]2CCOC2)nnc1N(C)C1CCN(S(C)(=O)=O)CC1 1705902842 KPKGEVBXSUHUSQ-CQSZACIVSA-N 426.543 -0.056 30 10 IBEE C=CCNC(=O)Cn1c(C(=O)Nc2ccccn2)nnc1N1CCN2C(=O)N(C)C[C@@H]2C1 1749651532 XJIBXEBLMQBECB-CQSZACIVSA-N 439.480 -0.216 30 10 IBEE COC[C@@H]1CCO[C@@H]1c1nnc(N2CC[C@@](F)(C#N)C2)n1C[C@]1(O)CCS(=O)(=O)C1 1771295392 NTSJWZJPCGIWGR-LBTBCDHLSA-N 443.501 -0.006 30 10 IBEE Cn1nnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@@H](O)CNC(=O)OC(C)(C)C 2247859423 VJNNNFOCHPRUON-LLVKDONJSA-N 425.295 -0.270 30 10 IBEE CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@@H]2SC1 256015212 ZDMZWMRTKADQNC-RNCFNFMXSA-N 441.447 -0.711 30 10 IBEE CC(C)CNC(=O)C(C#N)=c1sc(=Cc2ccccn2)c(=O)n1CCN1CCOCC1 514916475 UTOJJHOPSRXHIS-UHFFFAOYSA-N 441.557 -0.088 30 10 IBEE N#Cc1ccc(CNC(=O)C(=O)N2CCC[C@@H](S(=O)(=O)N3CCOCC3)C2)c(F)c1 586862157 LTLRRCCLCVSAGV-MRXNPFEDSA-N 438.481 -0.033 30 10 IBEE COCCn1c(=C(C#N)C(=O)N[C@@H](C)COC)sc(=Cc2cnn3ccccc23)c1=O 729671530 KFQNIFBWVYBKCK-AWEZNQCLSA-N 441.513 -0.142 30 10 IBEE CCCn1cc(C=c2sc(=C(C#N)C(=O)NC(C)C)n(CC(=O)N(C)C)c2=O)cn1 735068277 HEGVSVCLMJPTNK-UHFFFAOYSA-N 430.534 -0.368 30 10 IBEE COC(=O)[C@]1(N2CCN(C(=O)C/N=C3/NS(=O)(=O)c4ccccc43)CC2)CCOC1 1301069502 CUHRVBUHIJYAND-IBGZPJMESA-N 436.490 -0.799 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1C[C@]1(O)CCO[C@H]1C)[C@@H]1CCS(=O)(=O)C1 1588024411 BUPAYDCOJGVFII-QMTMVMCOSA-N 439.538 -0.417 30 10 IBEE C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)C1=O 1626656197 UACUWZRVMRJAHC-AGRHKRQWSA-N 434.449 -0.011 30 10 IBEE C[C@H](NS(C)(=O)=O)c1nnc(N2CCO[C@@H](C#N)C2)n1C[C@@]1(C)CN(C2CC2)C1=O 1692799479 HKZSEKOODZCQNJ-XAYKYTGQSA-N 437.526 -0.372 30 10 IBEE C#CCSCCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCO[C@H](CNC(C)=O)C1 1740709840 RTZAFZIWRDTGIH-UKRRQHHQSA-N 444.583 -0.404 30 10 IBEE C=CCNC(=O)Cn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCO[C@@]2(CCO[C@H]2C)C1 1740952059 TVSXRCQJYSANLL-DEYYWGMASA-N 442.542 -0.425 30 10 IBEE C#CCN(CC(=O)NN1C(=O)N[C@@](CC)(c2ccccc2)C1=O)[C@H]1CCS(=O)(=O)C1 251262325 NXLRDOCENZVYQE-JXFKEZNVSA-N 432.502 -0.003 30 10 IBEE N#CC(C(=O)N1CCCC1)=c1sc(=Cc2cncs2)c(=O)n1CCN1CCOCC1 767880953 RWQJQNBHICLBIX-UHFFFAOYSA-N 445.570 -0.176 30 10 IBEE C#CCN(C(=O)NCc1ccccc1S(=O)(=O)N(C)CCO)[C@H]1CCS(=O)(=O)C1 774214657 APWVXKXNUXNOAJ-INIZCTEOSA-N 443.547 -0.369 30 10 IBEE C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@]2(C(=O)OC)C[C@@H]2S(C)(=O)=O)cc1 1176825466 HEYUVSPTQVHCNN-WMLDXEAASA-N 428.488 -0.696 30 10 IBEE C#CCN(c1nnc([C@H]2CCC(=O)N2)n1CCCc1cnn(C)n1)[C@@H]1CCS(=O)(=O)C1 1507634218 XHJNIKPIGTWXPI-HZPDHXFCSA-N 446.537 -0.383 30 10 IBEE C#CCN1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCS(=O)(=O)CC=C)CC1 1539432113 XVOMLYIZFYIRHZ-OAHLLOKOSA-N 444.583 -0.756 30 10 IBEE C#CCN(CC)c1nnc([C@H]2CN(S(C)(=O)=O)CCO2)n1C[C@H]1CCS(=O)(=O)C1 1588384776 BASJUCHTPGDOFT-HUUCEWRRSA-N 445.567 -0.495 30 10 IBEE C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCN(c3cc(=O)n(C)c(O)n3)C2)c1 1597992554 CCQDHTACOZHKKR-CQSZACIVSA-N 433.490 -0.041 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N1CCN2C(=O)OC[C@@H]2C1 1705653580 LCRISRKWYHCCTP-STQMWFEESA-N 428.540 -0.105 30 10 IBEE CNC(=O)[C@H]1CN(c2nnc(CC3CC3)n2CCN/C(O)=C2\N=CC=CC2=O)CCO1 1729693274 YLQWSVGZXQYBTG-QFPXGYFVSA-N 429.481 -0.292 30 10 IBEE CNC(=O)C(C#N)=c1sc(=Cc2ccc(F)cc2F)c(=O)n1CCN1CCOCC1 603924539 SRUHSMYIOGARLP-UHFFFAOYSA-N 434.468 -0.231 30 10 IBEE C#CCSCCn1c([C@H](C)NS(C)(=O)=O)nnc1N(C)[C@H]1CCS(=O)(=O)C1 1286495917 IJHPFDUUGIQVAP-STQMWFEESA-N 435.597 -0.122 30 10 IBEE C=CCNC(=O)Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCC[C@H](NC(=O)CC)C1 1301477822 FRKWUFFDTPYMDU-KGLIPLIRSA-N 441.558 -0.315 30 10 IBEE C#CCN1CCN(c2nnc([C@H]3OCC[C@H]3COC)n2CC(=O)N2CCOCC2)CC1 1359040170 KMKVDKUZURENCF-HKUYNNGSSA-N 432.525 -0.384 30 10 IBEE COc1cc(C#N)ccc1C(=O)N1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1 1464316012 BZKDDCAXUMXXSC-CQSZACIVSA-N 427.504 -0.158 30 10 IBEE C#CCN(c1nnc(C(=O)NC(C)C)n1CCS(C)(=O)=O)[C@@H]1CCS(=O)(=O)C1 1507622045 FITXNVVSGYKYJX-CYBMUJFWSA-N 431.540 -0.912 30 10 IBEE N#C[C@]12CN(C(=O)Cn3c(=O)ccn(Cc4ccccc4)c3=O)C[C@H]1CS(=O)(=O)C2 1537005844 OCXUEFRLOPDXGK-OXJNMPFZSA-N 428.470 -0.545 30 10 IBEE