XRKYMMUGXMWDAO-UHFFFAOYSA-N C1COCCN1c1cc(=O)cc(o1)c1c2c(ccc1)Sc1ccccc1S2 5278396 1 NB2011_RBC 90.69813534 0 0 1 100% 0 HLCDNLNLQNYZTK-NRFANRHFSA-N c1ccc(cc1)C(c1ccccc1)C(=O)N[C@H](C(Cl)(Cl)Cl)NC(=S)Nc1cc(c(cc1)F)[N+](=O)[O-] 92509771 1 NB2011_RBC 96.66169115 0 0 1 100% 0 ABBADGFSRBWENF-UHFFFAOYSA-N CC(C)(C)c1c(c(cc(c1)C=C(C#N)C#N)Br)O 2044 1 NB2011_RBC 86.44377957 0 0 1 100% 0 ZGDACLBJJXLKJY-UHFFFAOYSA-N Cc1nc2c(n1C)cc1c(c2)nc(cn1)c1cccs1 9817165 1 NB2011_RBC 95.62278427 0 0 1 100% 0 NAYRELMNTQSBIN-UHFFFAOYSA-M CC[n+]1c(n(c2c1cc(cc2)c1nc2ccccc2s1)c1ccccc1)C=CN(C)c1ccccc1.[I-] 5719375 1 NB2011_RBC 90.88939469 0 0 1 100% 0 HOGVTUZUJGHKPL-WRNXMPKJSA-N Cn1c2ncnc3c2c(cn3[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)c(n1)N 6713096 1 NB2011_RBC 89.65888094 0 0 1 100% 0 BIWGYFZAEWGBAL-UHFFFAOYSA-N C1CN(CCC1n1c2ccccc2[nH]c1=O)Cc1ccc(cc1)c1nc2cc3c(cc2nc1c1ccccc1)nc[nH]3 - 1 NB2011_RBC 98.25719716 0 0 1 100% 0 SVKSJUIYYCQZEC-UHFFFAOYSA-N CCN(CC)CCCCN1c2ccccc2Oc2c1cc(cc2)Cl.Cl 16760284 1 NB2011_RBC 100.9787684 0 0 1 100% 0 OLUKILHGKRVDCT-UHFFFAOYSA-N C1c2c(c3ccccc3NC1=O)[nH]c1c2cc(cc1)[N+](=O)[O-] 5005498 1 NB2011_RBC 90.79932883 0 0 1 100% 0 UBLFSMURWWWWMH-UHFFFAOYSA-N C1c2c(c3c(ccc(c3)CCC#N)NC1=O)[nH]c1c2cc(cc1)[N+](=O)[O-] 16760286 1 NB2011_RBC 97.51394955 0 0 1 100% 0 AYIIQABSVDIZSY-UHFFFAOYSA-N CCCCc1c2c(ncc[nH]2)[nH]c1=C1C=CC(=O)C=C1 - 1 NB2011_RBC 87.91213428 0 0 1 100% 0 WVMANZPBOBRWCB-UHFFFAOYSA-N CCCCc1c([nH]c2nccnc12)c1ccc(cc1)OC 3641059 1 NB2011_RBC 95.53532918 0 0 1 100% 0 RAMROQQYRRQPDL-OAHLLOKOSA-N CC(C)[C@@H](CO)Nc1nc2c(c(n1)Nc1cc(cc(c1)N)Cl)ncn2C(C)C 6914609 1 NB2011_RBC 85.83842824 0 0 1 100% 0 XHBVYDAKJHETMP-UHFFFAOYSA-N C1CCN(CC1)CCOc1ccc(cc1)c1cn2c(c(cn2)c2ccncc2)nc1 11524144 1 NB2011_RBC 86.04238842 0 0 1 100% 0 RDTDWGQDFJPTPD-UHFFFAOYSA-N C1CC1C(=O)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F 9549303 1 NB2011_RBC 88.22382926 0 0 1 100% 0 RWSVQCBZVPWNFM-UHFFFAOYSA-N CC#N.c1cc(c(c(c1)F)C(=O)n1c(nc(n1)Nc1ccc(cc1)S(=O)(=O)N)N)F 16760303 1 NB2011_RBC 90.38365375 0 0 1 100% 0 DOEWDSDBFRHVAP-UHFFFAOYSA-N Cc1ccc(cc1)S(=O)(=O)C=CC#N 2301 1 NB2011_RBC 105.2527258 0 0 1 100% 0 WEVYNIUIFUYDGI-UHFFFAOYSA-N c1cc(cc(c1)C(=O)N)c1cc(ncn1)Nc1ccc(cc1)OC(F)(F)F 5311510 1 NB2011_RBC 97.8953748 0 0 1 100% 0 QMGUOJYZJKLOLH-UHFFFAOYSA-N CN(C)CCCn1cc(c2ccccc12)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 2396 1 NB2011_RBC 95.47733339 0 0 1 100% 0 DQYBRTASHMYDJG-UHFFFAOYSA-N c1ccc2c(c1)c(c[nH]2)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 2399 1 NB2011_RBC 109.4800053 0 0 1 100% 0 OPQGFIAVPSXOBO-UHFFFAOYSA-N CC(C)n1cnc2c1nc(nc2NCc1ccccc1)NCCCO 2422 1 NB2011_RBC 103.0464382 0 0 1 100% 0 YAMAGACQNDAKFB-UHFFFAOYSA-N Cn1cnc2c1cc1c(c2)c(ncn1)Nc1cc(ccc1)Br 2427 1 NB2011_RBC 100.154604 0 0 1 100% 0 QJKBRWSJWQVKLY-UHFFFAOYSA-N c1ccc2c(c1)C(=Cc1c([nH]c3ccccc13)Cl)C(=O)N2 2607 1 NB2011_RBC 104.3454777 0 0 1 100% 0 UTBSBSOBZHXMHI-GJZGRUSLSA-N CCn1cnc2c1nc(nc2Nc1cc(ccc1)Cl)N[C@H]1CCCC[C@@H]1N 60034150 1 NB2011_RBC 102.62885 0 0 1 100% 0 ARIOBGGRZJITQX-UHFFFAOYSA-N c1cc(c(c(c1)F)NC(=S)n1c(nc(n1)Nc1ccc(cc1)S(=O)(=O)N)N)F 5330812 1 NB2011_RBC 94.60308794 0 0 1 100% 0 DWHVZCLBMTZRQM-UHFFFAOYSA-N c1cc2nc3c([nH]nc3nc2cc1)N 438981 1 NB2011_RBC 102.5548917 0 0 1 100% 0 DPDZHVCKYBCJHW-UHFFFAOYSA-N C1COc2c(O1)ccc(c2)c1c([nH]c(n1)c1ccc(cc1)C(=O)N)c1ccccn1 6419753 1 NB2011_RBC 92.5543216 0 0 1 100% 0 SVJQCVOKYJWUBC-UHFFFAOYSA-N c1c(c(c(c(c1Br)Br)Br)Br)C=CC(=O)O 54326593 1 NB2011_RBC 89.80215093 0 0 1 100% 0 NMFKDDRQSNVETB-UHFFFAOYSA-N c1ccc2c(c1)c1c3c(c4c5c(cc(cc5)Br)[nH]c4c1[nH]2)c(=O)[nH]c3=O 5330797 1 NB2011_RBC 92.33221765 0 0 1 100% 0 KFAKESMKRPNZTM-UHFFFAOYSA-N COc1c2c(c(cc1)OC)[nH]c1ccccc1c2=S 3004085 1 NB2011_RBC 100.0010597 0 0 1 100% 0 HFPLHASLIOXVGS-UHFFFAOYSA-N Cc1ccc(cc1)NC1=CC(=O)c2c(C1=O)nc(s2)C 481747 1 NB2011_RBC 107.915484 0 0 1 100% 0 BGVLELSCIHASRV-UHFFFAOYSA-N CCn1c2c(ccc(c2)OC)sc1=CC(=O)C 647991 1 NB2011_RBC 98.24640106 0 0 1 100% 0 VQNCIRRXQQTXEL-UHFFFAOYSA-N CC(C)c1c2c(nc(nc2=O)Cc2ccc(cc2)OCCO)n([nH]1)c1c(cccc1Cl)Cl - 1 NB2011_RBC 102.7323426 0 0 1 100% 0 WEEFNMFMNMASJY-UHFFFAOYSA-M C[n+]1c2c(c3ccc(c(c3c1)OC)OC)ccc1cc3c(cc21)OCO3.[Cl-] 72311 1 NB2011_RBC 106.1831721 0 0 1 100% 0 UXGJAOIJSROTTN-UHFFFAOYSA-N c1cc(ccc1c1nc2c([nH]1)cc(cc2)C(=O)N)Oc1ccc(cc1)Cl 9969021 1 NB2011_RBC 102.5952633 0 0 1 100% 0 XZEFMZCNXDQXOZ-UHFFFAOYSA-N CC(C)n1cnc2c1nc(nc2Nc1cc(ccc1)Cl)NCCO 2856 1 NB2011_RBC 96.33644806 0 0 1 100% 0 YXOXHAUUTIOBDA-UHFFFAOYSA-N CCOc1c(cc2c(c1)c(ncn2)Nc1cc(ccc1)Br)OCC 2857 1 NB2011_RBC 100.7208469 0 0 1 100% 0 NQVIIUBWMBHLOZ-UHFFFAOYSA-N CC(C)n1cnc2c1nc(nc2NCc1ccc(cc1)OC)N(CCO)CCO 6918386 1 NB2011_RBC 97.9127186 0 0 1 100% 0 XHEQSRJCJTWWAH-UHFFFAOYSA-N CCN(CC)C(=O)c1ccc(cc1)Nc1nc2c(c(n1)OCC1CCCCC1)[nH]cn2 10202471 1 NB2011_RBC 93.09452954 0 0 1 100% 0 KKTZALUTXUZPSN-UHFFFAOYSA-N C1COCCN1c1cc(=O)c2c(o1)c1ccccc1cc2 9860529 1 NB2011_RBC 93.29165288 0 0 1 100% 0 YHKSBKQXCWHTQL-UHFFFAOYSA-N CC(=O)c1c(cc(cc1)N1CCOCC1)O 9859309 1 NB2011_RBC 98.06966239 0 0 1 100% 0 FALILNHGILFDLC-UHFFFAOYSA-N C1COCCN1c1cc(c(cc1)C(=O)c1ccccc1)O 16760391 1 NB2011_RBC 89.70000988 0 0 1 100% 0 ZCNBZFRECRPCKU-UHFFFAOYSA-N C1CN(CCC1=C(c1ccc(cc1)F)c1ccc(cc1)F)CCn1c(=O)c2ccccc2[nH]c1=S 657356 1 NB2011_RBC 95.89567588 0 0 1 100% 0 UAKWLVYMKBWHMX-UHFFFAOYSA-N CN(C)c1ccc(cc1)C=C1c2ccccc2NC1=O 3135 1 NB2011_RBC 89.0476028 0 0 1 100% 0 DNOKYISWMVFYFA-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)Nc1ccc(cc1)OCc1ccccc1)OC 9843206 1 NB2011_RBC 89.04283953 0 0 1 100% 0 YOHYSYJDKVYCJI-UHFFFAOYSA-N C1CC1C(=O)Nc1cccc(c1)Nc1ncnc(c1)Nc1cccc(c1)C(F)(F)F 9549299 1 NB2011_RBC 94.04334518 0 0 1 100% 0 DLPSDPPZXRJQOY-UHFFFAOYSA-N CC#CC(=O)Nc1ncc2c(c1)c(ncn2)Nc1cc(c(cc1)F)Cl 11566580 1 NB2011_RBC 87.80748009 0 0 1 100% 0 XVECMUKVOMUNLE-UHFFFAOYSA-N c1ccc(cc1)c1nn2ccccc2c1c1cc2c([nH]nc2nn1)N 11493598 1 NB2011_RBC 92.17144301 0 0 1 100% 0 RODAAYVFYDKHGT-AUWJEWJLSA-N c1cc(cc(c1)[N+](=O)[O-])c1ccc(o1)/C=N\N/C(=N/[N+](=O)[O-])/N 5339183 1 NB2011_RBC 95.14115644 0 0 1 100% 0 PWUOOJVYZQILBG-UHFFFAOYSA-N c1ccc2c(c1)c1c([nH]2)c2[n+](cc1)c1ccccc1C2=O.[Cl-] 73292 1 NB2011_RBC 84.76777554 0 0 1 100% 0 FSPQCTGGIANIJZ-UHFFFAOYSA-N COc1c(cc(cc1)C(=O)Nc1c(c2c(s1)CCCC2)C(=O)N)OC 1048845 1 NB2011_RBC 95.33395291 0 0 1 100% 0 NIMIWWQLOGNYHD-UHFFFAOYSA-N c1cc2c(cc1O)cc([nH]2)C(=O)c1cc2c([nH]1)ccc(c2)O 11601743 1 NB2011_RBC 85.30558057 0 0 1 100% 0 FNZTULJDGIXMJJ-UHFFFAOYSA-N C1CCN(C1)CCOc1ccc(cc1)Nc1ncc(s1)c1ccccc1 11772958 1 NB2011_RBC 89.06580761 0 0 1 100% 0 MYQAUKPBNJWPIE-UHFFFAOYSA-N O(c1c(OC)cc(Cc2c(nc(nc2)N)N)cc1)Cc1ccc(OC)cc1 11617559 1 NB2011_RBC 91.39302672 0 0 1 100% 0 JDSJDASOXWCHPN-UHFFFAOYSA-N n1(c(=O)sn(c1=O)C)Cc1ccccc1 4124851 1 NB2011_RBC 94.22431586 0 0 1 100% 0 ZRHRPGSSSVYBRG-UHFFFAOYSA-N c1cc(cc(c1)I)CSc1nnc(o1)c1ccncc1 6539732 1 NB2011_RBC 93.07950809 0 0 1 100% 0 YAEMHJKFIIIULI-UHFFFAOYSA-N COc1ccc(cc1)CNC(=O)Nc1ncc(s1)[N+](=O)[O-] 448014 1 NB2011_RBC 94.97223843 0 0 1 100% 0 WNWSUJQVZJJGLF-UHFFFAOYSA-N c1cc2=C(C(=C3c4c(cc(cc4)Br)NC3=O)N=c2cc1)NO - 1 NB2011_RBC 98.02730552 0 0 1 100% 0 MENDIXKFTXYTHJ-DMDINBDXSA-N c1c2c(ccc1)N/C(=C/1\C(=O)Nc3c1ccc(c3)Br)/C/2=N\OC(=O)C - 1 NB2011_RBC 80.68495003 0 0 1 100% 0 ZDEJZKULWCZIHL-UHFFFAOYSA-N c1cc2c(nc1)n(cc2C1=C(C(=O)NC1=O)c1nccnc1)CCCO 10020713 1 NB2011_RBC 86.40098099 0 0 1 100% 0 VPVLEBIVXZSOMQ-UHFFFAOYSA-N c1(c2c(ncn1)[nH]c(c2)c1cc(ccc1)N)Oc1cc(ccc1)O 9549289 1 NB2011_RBC 81.61961921 0 0 1 100% 0 JYCUVOXSZBECAY-UHFFFAOYSA-N Cc1cc(n[nH]1)Nc1nc(nc2ccccc12)c1ccccc1 6419766 1 NB2011_RBC 80.99838233 0 0 1 100% 0 VWVYILCFSYNJHF-UHFFFAOYSA-N Cn1c2ccccc2c2c3c(c4c5ccccc5n(c4c12)CCC#N)CNC3=O 3501 1 NB2011_RBC 83.98325891 0 0 1 100% 0 LLJJDLHGZUOMQP-UHFFFAOYSA-N CN(C)CCCn1cc(c2c1ccc(c2)OC)C1=C(C(=O)NC1=O)c1c[nH]c2ccccc12 3499 1 NB2011_RBC 76.70942958 0 0 1 100% 0 DZQLVVLATXPWBK-UHFFFAOYSA-N c1ccc(cc1)c1n[nH]c2c1oc1ccccc21 3385203 1 NB2011_RBC 83.09321188 0 0 1 100% 0 WXUJAQBSBZLVEV-UHFFFAOYSA-N c1ccc2c(c1)c1c([nH]2)n2cncc2c2c1c(=O)[nH]c2=O - 1 NB2011_RBC 78.08440389 0 0 1 100% 0 GELOGQJVGPIKAM-UHFFFAOYSA-N c1cc2c(ccnc2)c(c1)S(=O)(=O)NCCNCC=Cc1ccc(cc1)Br.Cl.Cl 2733490 1 NB2011_RBC 80.12418924 0 0 1 100% 0 NOXXIYDYFSNHDF-UHFFFAOYSA-N C1CNCCN(C1)S(=O)(=O)c1cccc2c1ccnc2.Cl.Cl 16219471 1 NB2011_RBC 87.56734773 0 0 1 100% 0 MCAHMSDENAOJFZ-SCUXEZOQSA-N C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)C)OC)OC(=O)N)C)C)OC)OC - 1 NB2011_RBC 91.94364353 0 0 1 100% 0 JBJYTZXCZDNOJW-UHFFFAOYSA-N COc1cc(c(c(c1)OC)C=C1c2ccccc2NC1=O)OC 3674 1 NB2011_RBC 83.1851857 0 0 1 100% 0 SAYGKHKXGCPTLX-UHFFFAOYSA-N c1cc(ccc1c1cc(c(s1)NC(=O)N)C(=O)N)F 9903786 1 NB2011_RBC 88.52294212 0 0 1 100% 0 RKUMZEVCWKZXFV-YOCZKUTFSA-N c1c2c(ccc1)N/C(=C/1\C(=O)Nc3c1cccc3)/C/2=N/OCC[C@H](CO)O - 1 NB2011_RBC 88.34722491 0 0 1 100% 0 LDEWQRSYYHTQRA-UHFFFAOYSA-N c1ccc2c(c1)c(c([nH]2)C1=c2ccccc2=NC1=O)NO - 1 NB2011_RBC 86.31722951 0 0 1 100% 0 YBLWOZUPHDKFOT-UHFFFAOYSA-N Cc1nc2ccccc2c(c1)NC(=O)Nc1c(ccc(c1)Cl)OC 9549305 1 NB2011_RBC 84.60414607 0 0 1 100% 0 QTCFYQHZJIIHBS-UHFFFAOYSA-N C1COCCN1CCn1c2ccccc2nc1NC(=O)c1cc(ccc1)[N+](=O)[O-] 11983295 1 NB2011_RBC 91.46185143 0 0 1 100% 0 VNDWQCSOSCCWIP-UHFFFAOYSA-N CC(C)(C)c1nc2c([nH]1)c1c(cc(cc1)F)c1c2cc[nH]c1=O 5494425 1 NB2011_RBC 82.2109482 0 0 1 100% 0 CBIAKDAYHRWZCU-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)O)Br)OC 3795 1 NB2011_RBC 86.42519687 0 0 1 100% 0 ACPOUJIDANTYHO-UHFFFAOYSA-N c1ccc2c(c1)c1n[nH]c3cccc(c13)c2=O 8515 1 NB2011_RBC 89.16935295 0 0 1 100% 0 NJTUORMLOPXPBY-UHFFFAOYSA-N CC(C)N(CCC(=O)c1cc2ccccc2cc1)Cc1ccccc1.Cl 176406 1 NB2011_RBC 95.83326112 0 0 1 100% 0 ODZGYELAMAOARP-UHFFFAOYSA-N c1c2c(ccc1)c(=O)c1c3c2nn(c3ccc1)C 11665831 1 NB2011_RBC 84.1222609 0 0 1 100% 0 ZUDPNBZMAJGYTE-UHFFFAOYSA-N CS(=O)(=O)O.c1cc(cnc1)c1cc2c(cc1)NC(=O)C2=Cc1ccc[nH]1 24906278 1 NB2011_RBC 86.78491277 0 0 1 100% 0 AVLYNJZZQYEFEA-UHFFFAOYSA-N c1ccc2c(c1)[nH]c(=C(C#N)c1nc(ncc1)NCCc1cnccc1)s2 71433861 1 NB2011_RBC 94.10156975 0 0 1 100% 0 KQMPRSZTUSSXND-UHFFFAOYSA-N CCOc1c(c(cc(n1)NC(=O)Cc1c(ccc(c1)OC)OC)N)C#N 11624601 1 NB2011_RBC 92.55203731 0 0 1 100% 0 ZXVUBPLDUMSDOE-UHFFFAOYSA-N C1CCc2c(C1)c(c(s2)NC(=O)c1cccc2ccccc12)C#N.O 16760525 1 NB2011_RBC 87.1923573 0 0 1 100% 0 KOZFSFOOLUUIGY-IYYJOCMQSA-N C[C@]12[C@@](C[C@H](O1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c13)CNC4=O)(C(=O)OC)O 490561 1 NB2011_RBC 80.52045265 0 0 1 100% 0 QQUXFYAWXPMDOE-UHFFFAOYSA-N C1c2c(c3ccccc3NC1=O)[nH]c1c2cc(cc1)Br 3820 1 NB2011_RBC 87.26657956 0 0 1 100% 0 BLLBARDQJSOSJD-PGUFJCEWSA-N CN([C@H](Cc1ccc(cc1)OOSOc1cccc2c1ccnc2)C(=O)N1CCN(CC1)c1ccccc1)S(=O)(=O)c1cccc2c1ccnc2 - 1 NB2011_RBC 92.14631578 0 0 1 100% 0 LLLQTDSSHZREGW-UHFFFAOYSA-N CN(CC=Cc1ccc(cc1)Cl)Cc1ccccc1N(CCO)S(=O)(=O)c1ccc(cc1)OC 3837 1 NB2011_RBC 96.4252381 0 0 1 100% 0 FMETVQKSDIOGPX-UHFFFAOYSA-N C1CCC(C1)n1cc(c2c1ncnc2N)c1ccc(cc1)Oc1ccccc1 6603792 1 NB2011_RBC 84.82934851 0 0 1 100% 0 CZQHHVNHHHRRDU-UHFFFAOYSA-N C1COCCN1c1cc(=O)c2c(o1)c(ccc2)c1ccccc1 3973 1 NB2011_RBC 85.41412336 0 0 1 100% 0 NGAGMBNBKCDCDJ-UHFFFAOYSA-N C1CN(CCN1)c1cc(=O)c2c(o1)c(ccc2)c1ccccc1 3971 1 NB2011_RBC 92.13618249 0 0 1 100% 0 NHBMKTBZZSJUGA-HKRCYGBASA-N c1(c(cccc1)S/C(=C(/c1cccc(c1)[C@H](c1ccncc1)O)\C#N)/N)N - 1 NB2011_RBC 95.9423887 0 0 1 100% 0 GYQSWJNGTWVFOL-UHFFFAOYSA-N C1CC(=O)N(C1=O)C1=C(C(=O)c2ccccc2C1=O)Cl 389898 1 NB2011_RBC 92.37186616 0 0 1 100% 0 JLOXTZFYJNCPIS-UHFFFAOYSA-N c1ccc(c(c1)C(=C(N)Sc1ccc(cc1)N)C#N)C(F)(F)F 24906275 1 NB2011_RBC 100.1563323 0 0 1 100% 0 FPYJSJDOHRDAMT-UHFFFAOYSA-N Cc1c([nH]c(c1C(=O)N1CCN(CC1)C)C)C=C1c2c(ccc(c2)S(=O)(=O)N(C)c2cc(ccc2)Cl)NC1=O 53396327 1 NB2011_RBC 87.28029696 0 0 1 100% 0 UQPMANVRZYYQMD-UHFFFAOYSA-N c1cc(ccc1Nc1c2c(ncnc2n[nH]1)N)F 11644425 1 NB2011_RBC 82.92463822 0 0 1 100% 0 ODYAQBDIXCVKAE-UHFFFAOYSA-N c1ccc(c(c1)c1ccc(cc1)CCCC(=O)Nc1ccc(cc1)O)F 11382492 1 NB2011_RBC 95.51762332 0 0 1 100% 0 IBAKVEUZKHOWNG-UHFFFAOYSA-N c1ccc(cc1)Oc1ccc(cc1)CCNc1ncnc2c1cc(cc2)N 509554 1 NB2011_RBC 99.51913107 0 0 1 100% 0 VXPWQNBKEIVYIS-OAHLLOKOSA-N C[C@H](c1ccccc1)Nc1nccc(c1)c1c([nH]c(n1)SC)c1ccc(cc1)F 10862355 1 NB2011_RBC 94.09913305 0 0 1 100% 0 DZFBYHUKZSRPHU-UHFFFAOYSA-N c1cc(ccc1c1c([nH]n(c1=O)c1ccc(cc1)Cl)c1ccncc1)F 4665 1 NB2011_RBC 92.94852554 0 0 1 100% 0 QFWCYNPOPKQOKV-UHFFFAOYSA-N COc1cccc(c1N)c1cc(=O)c2ccccc2o1 4713 1 NB2011_RBC 89.44474104 0 0 1 100% 0 BGIYKDUASORTBB-UHFFFAOYSA-N c1cc(ccc1c1nc(c([nH]1)c1ccncc1)c1ccc(cc1)F)[N+](=O)[O-] 4712 1 NB2011_RBC 91.85007754 0 0 1 100% 0 KFHMLBXBRCITHF-UHFFFAOYSA-N CNc1ncc2c(c1)c(ncn2)Nc1cc(ccc1)Br 4707 1 NB2011_RBC 90.19397475 0 0 1 100% 0 WUPUZEMRHDROEO-UHFFFAOYSA-N CCC(=O)Nc1cc2c(cc1)ncnc2Nc1cc(ccc1)Br 4709 1 NB2011_RBC 94.43506879 0 0 1 100% 0 CZDUJGOCEPWCNA-UHFFFAOYSA-N CCCC(=O)Oc1cc2c(cc1)[nH]c(c2)C(=O)c1cc2ccccc2[nH]1 5330548 1 NB2011_RBC 85.8692818 0 0 1 100% 0 INTPTKHSGKBHHW-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccccc1)OC 10907042 1 NB2011_RBC 77.43666629 0 0 1 100% 0 ZDNURMVOKAERHZ-UHFFFAOYSA-N COc1c(cc2c(c1)Cc1c2[nH]nc1Nc1cc(ccc1)F)OC 9797370 1 NB2011_RBC 89.8629575 0 0 1 100% 0 PEPCXHNLEXQQSE-UHFFFAOYSA-N Cc1ccccc1C(=O)NC(=S)Nc1ccc(cc1)Oc1c2cc(c(cc2ncc1)OC)OC.O.O.O 16760609 1 NB2011_RBC 96.30915877 0 0 1 100% 0 DGCXNBUJPWPMJJ-UHFFFAOYSA-N n12c(nnn1)nc1c(n2)[C@H](c2c1cccc2)O - 1 NB2011_RBC 90.5319355 0 0 1 100% 0 VFBGXTUGODTSPK-UHFFFAOYSA-N c1cc2c(c3c1NC(=O)C3=Cc1cnc[nH]1)scn2 57351456 1 NB2011_RBC 69.07127492 0 0 1 100% 0 ZJFMARHFPUZEKI-UHFFFAOYSA-N c1cc2c(cc1Cl)C(=Cc1cc(c(c(c1)Cl)O)Cl)C(=O)N2 24906292 1 NB2011_RBC 80.56371238 0 0 1 100% 0 TUVCWJQQGGETHL-UHFFFAOYSA-N O1CCN(CC1)c1nc(nc2c1oc1ncccc21)c1cc(O)ccc1 9884685 1 NB2011_RBC 98.35117601 0 0 1 100% 0 SQWZFLMPDUSYGV-UHFFFAOYSA-N c1cc2nccnc2cc1C=C1C(=O)NC(=O)S1 24906273 1 NB2011_RBC 94.9145808 0 0 1 100% 0 SRLVNYDXMUGOFI-UHFFFAOYSA-N c1cc2c(cc1C=C1C(=O)NC(=O)S1)OC(O2)(F)F 53394675 1 NB2011_RBC 85.59840584 0 0 1 100% 0 KKDPIZPUTYIBFX-UHFFFAOYSA-N c1ccc(cc1)n1c2c(cn1)c(ncn2)N 4879 1 NB2011_RBC 84.39408274 0 0 1 100% 0 GDQXJQSQYMMKRA-UHFFFAOYSA-N CC(C)(C)n1c2c(c(n1)Cc1cccc3ccccc13)c(ncn2)N 5154691 1 NB2011_RBC 85.48433225 0 0 1 100% 0 BMGQWWVMWDBQGC-PZFYLCKJSA-N O1[C@]2(n3c4c5n([C@@H]1C[C@H](N(C)C(=O)c1ccccc1)[C@@H]2OC)c1c(c5c2c(c4c4c3cccc4)CNC2=O)cccc1)C 24202429 1 NB2011_RBC 90.8162561 0 0 1 100% 0 RONQPWQYDRPRGG-UHFFFAOYSA-N c1cc(ccc1Nc1c(cc2c(c1)C(=O)NC2=O)Nc1ccc(cc1)F)F 6711154 1 NB2011_RBC 93.04790879 0 0 1 100% 0 KIWODJBCHRADND-UHFFFAOYSA-N c1ccc(cc1)NC1=C(C(=O)NC1=O)c1cn(c2ccccc12)CCCn1ccnc1 6419755 1 NB2011_RBC 98.73707872 0 0 1 100% 0 PMXCMJLOPOFPBT-OAHLLOKOSA-N CC(C)[C@@H](CO)Nc1nc2c(c(n1)Nc1cc(ccc1)Cl)ncn2C(C)C 12084804 1 NB2011_RBC 99.47681265 0 0 1 100% 0 QFJCIRLUMZQUOT-JRLVRMFHSA-N C[C@@H]1CC[C@@H]2C[C@@H](C(=CC=CC=C[C@@H](C[C@@H](C(=O)[C@@H]([C@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]1(O2)O)[C@H](C)C[C@@H]1CC[C@H]([C@@H](C1)OC)O)C)C)O)OC)C)C)C)OC - 1 NB2011_RBC 108.0283584 0 0 1 100% 0 LLJRXVHJOJRCSM-UHFFFAOYSA-N c1ccc2c(c1)c(c[nH]2)c1ccncc1 644354 1 NB2011_RBC 101.4545832 0 0 1 100% 0 CMKMGFAUKPAOMG-AWEZNQCLSA-N NCC(=O)N1CCCN([C@H](C1)C)S(=O)(=O)c1cccc2c1c(cnc2)C 11976582 1 NB2011_RBC 102.49809 0 0 1 100% 0 FXGHOAZJQNLNFD-KRWDZBQOSA-N c1c2c(ccc1)n1c(c2C2=C(C(=O)NC2=O)c2cn(c3c2cccc3)C)C[C@H](CC1)CN(C)C 127757 1 NB2011_RBC 104.7940588 0 0 1 100% 0 XFXDYDZBKXMGBX-HOTGVXAUSA-N c1cc(ccn1)[C@H]1[C@@H](N=C(N1)c1ccc(cc1)OC)CC - 1 NB2011_RBC 103.8044523 0 0 1 100% 0 NJNKPVPFGLGHPA-UHFFFAOYSA-N C1=CC(=O)C=CC1=c1[nH]c(c([nH]1)c1ccncc1)c1ccc(cc1)F - 1 NB2011_RBC 98.68250823 0 0 1 100% 0 CDMGBJANTYXAIV-MHZLTWQESA-N C[S@](=O)c1ccc(cc1)c1nc(c([nH]1)c1ccncc1)c1ccc(cc1)F 9543416 1 NB2011_RBC 95.82874374 0 0 1 100% 0 VSPFURGQAYMVAN-UHFFFAOYSA-N C1CNCCC1n1cnc(c1c1nc(ncc1)N)c1ccc(cc1)F 5164 1 NB2011_RBC 83.42717994 0 0 1 100% 0 OTPNDVKVEAIXTI-IYBDPMFKSA-N C1C[C@@H]2n3c4ccccc4c4c5c(c6c7ccccc7n([C@H]1O2)c6c34)c(=O)[nH]c5=O 447446 1 NB2011_RBC 90.16452595 0 0 1 100% 0 BHWCZLOXTLWZAQ-UHFFFAOYSA-N Cc1nc(c(o1)c1ccncc1)c1ccccc1 5174 1 NB2011_RBC 98.4594115 0 0 1 100% 0 YOELZIQOLWZLQC-UHFFFAOYSA-N C1CSc2nc(c(n12)c1ccncc1)c1ccc(cc1)F 5228 1 NB2011_RBC 86.8248963 0 0 1 100% 0 ZFGXZJKLOFCECI-UHFFFAOYSA-N c1c(ccc(c1)Cl)c1nc(sc1)Nc1ccc(cc1)O 753704 1 NB2011_RBC 99.82664732 0 0 1 100% 0 DMWVGXGXHPOEPT-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)Nc1ccc(cc1)Oc1ccccc1)OC 1474853 1 NB2011_RBC 98.24603571 0 0 1 100% 0 HKSZLNNOFSGOKW-HMWZOHBLSA-N C[C@]12[C@H]([C@H](C[C@H](O1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c13)CNC4=O)NC)OC 451705 1 NB2011_RBC 84.12179478 0 0 1 100% 0 WNRSTFUVBWNELX-UHFFFAOYSA-N CC(=O)O.c1ccc2c(c1)nc1n2c(=O)c2cccc3c(ccc1c23)C(=O)O 16760660 1 NB2011_RBC 102.626472 0 0 1 100% 0 LOGJQOUIVKBFGH-UHFFFAOYSA-N CN(C)S(=O)(=O)c1cc2c(cc1)NC(=O)C2=Cc1cc2c([nH]1)CCCC2 5309 1 NB2011_RBC 104.0328575 0 0 1 100% 0 QNUKRWAIZMBVCU-UHFFFAOYSA-N COc1cc2c(cc1)NC(=O)C2=Cc1cnc[nH]1 24906268 1 NB2011_RBC 91.18156724 0 0 1 100% 0 XPLJEFSRINKZLC-UHFFFAOYSA-N CCN(CC)CCNC(=O)c1c([nH]c(c1C)C=C1c2c(ccc(c2)Cl)NC1=O)C 24906267 1 NB2011_RBC 90.73981626 0 0 1 100% 0 MLKHXLFEYOOYEY-UHFFFAOYSA-N Cn1cc(c2ccccc12)C=C1c2c(ccc(c2)S(=O)(=O)N)NC1=O 24906266 1 NB2011_RBC 102.9035887 0 0 1 100% 0 LCACSMNPIITJGG-UHFFFAOYSA-N c1cc(cc(c1)Nc1nc(ncc1C(=O)N)NCCN)C(F)(F)F.O.O.Cl.Cl 16760670 1 NB2011_RBC 96.81643289 0 0 1 100% 0 KFLWBZPSJQPRDD-UHFFFAOYSA-N C1Oc2c(O1)cc(cc2)C=C[N+](=O)[O-] 94945 1 NB2011_RBC 103.3997176 0 0 1 100% 0 NMEUKWOOQOHUNA-UHFFFAOYSA-N c1cc(cnc1)CNc1ncc2c(c1)c(c(cn2)C#N)Nc1cc(c(cc1)F)Cl 9549300 1 NB2011_RBC 99.21752189 0 0 1 100% 0 IBCXZJCWDGCXQT-UHFFFAOYSA-N c1ccc2c(c1)c(ccn2)c1c([nH]nc1)c1ccccn1 447966 1 NB2011_RBC 92.63066375 0 0 1 100% 0 BTUOOXPZOVNPMF-UHFFFAOYSA-N Cc1cccc(n1)c1c(nc([nH]1)C(C)(C)C)c1cc2c(cc1)OCO2.Cl 16079009 1 NB2011_RBC 97.47947333 0 0 1 100% 0 UOHFCPXBKJPCAD-UHFFFAOYSA-N COc1ccc(cc1)C=C(C#N)C#N 2063 1 NB2011_RBC 110.0417281 0 0 1 100% 0 TUCIOBMMDDOEMM-UHFFFAOYSA-N c1ccc(cc1)CNC(=O)C(=Cc1cc(c(cc1)O)O)C#N 2390 1 NB2011_RBC 96.98057341 0 0 1 100% 0 DXVJRTIPBNBLLB-UHFFFAOYSA-N c1cc(ccc1C=C(C#N)C(=C(C#N)C#N)N)O 2045 1 NB2011_RBC 103.1064704 0 0 1 100% 0 FQNCLVJEQCJWSU-UHFFFAOYSA-N Cc1cc2ncc(nc2cc1C)c1ccccc1 2048 1 NB2011_RBC 100.7328791 0 0 1 100% 0 QNOXYUNHIGOWNY-UHFFFAOYSA-N COc1c(cc2c(c1)ncc(n2)c1ccccc1)OC 2049 1 NB2011_RBC 105.6771476 0 0 1 100% 0 GFNNBHLJANVSQV-UHFFFAOYSA-N COc1c(cc2c(c1)c(ncn2)Nc1cc(ccc1)Cl)OC 2051 1 NB2011_RBC 105.3533179 0 0 1 100% 0 PMUJUSJUVIXDQC-UHFFFAOYSA-N CCOC(=O)c1c([nH]c(c1C)C=C1c2ccccc2NC1=O)C 5654 1 NB2011_RBC 103.5155828 0 0 1 100% 0 GGPZCOONYBPZEW-UHFFFAOYSA-N c1ccc(c(c1)C(=O)Nc1ccc(cc1)Cl)NCc1ccncc1 9797919 1 NB2011_RBC 104.0107823 0 0 1 100% 0 YUWFTONEHHSMEI-CZUORRHYSA-N C1=C(C(=C[C@@H]2[C@@H]1C(=NC=N2)Oc1ccc(c(c1)Cl)NC(=O)NCCC)OC)OC - 1 NB2011_RBC 103.963243 0 0 1 100% 0 RFHPWPWVGFSLOP-UHFFFAOYSA-N C1CCc2c(C1)cc([nH]2)C=C1c2c(ccc(c2)Br)NC1=O 5655 1 NB2011_RBC 107.817748 0 0 1 100% 0 WUWDLXZGHZSWQZ-UHFFFAOYSA-N Cc1cc(c([nH]1)C=C1c2ccccc2NC1=O)C 123015 1 NB2011_RBC 98.95226666 0 0 1 100% 0 HBWLNACPIFKNIP-UHFFFAOYSA-N COc1ccc(cc1)c1cn2c(c(cn2)c2cscc2)nc1 5329468 1 NB2011_RBC 104.6558728 0 0 1 100% 0 QDLHCMPXEPAAMD-BLNDMVMCSA-N [C@H]1([C@]2(c3c(C(=O)O1)coc3C(=O)C1=C2[C@H](C[C@]2([C@@H]1CCC2=O)C)OC(=O)C)C)COC - 1 NB2011_RBC 101.4936897 0 0 1 100% 0 BLQHLDXMMWHXIT-YSZXOBSOSA-N C[C@@H]([C@H]1CC[C@@H](CC1)C(=O)Nc1ccncc1)N.O.Cl.Cl - 1 NB2011_RBC 101.2211948 0 0 1 100% 0 AXPBLFXFGVEGKU-UHFFFAOYSA-N c1(c(cc(c(c1)Cl)CO)Nc1c(cnc2c1cc(c(c2)OCCCN1CCN(CC1)C)OC)C#N)Cl - 1 NB2011_RBC 100.2522011 0 0 1 100% 0 ZBNZXTGUTAYRHI-UHFFFAOYSA-N c1c(C(=O)Nc2c(cccc2Cl)C)sc(Nc2cc(nc(C)n2)N2CCN(CCO)CC2)n1 3062316 Dasatinib 1 NB2011_RBC 97.71592595 0 0 1 100% 0 PIQCTGMSNWUMAF-UHFFFAOYSA-N C1N(CCN(C1)C)c1cc2c(cc1)nc([nH]2)c1c(c2c([nH]c1=O)cccc2F)N 135398510 1 NB2011_RBC 98.50915149 0 0 1 100% 0 AAKJLRGGTJKAMG-UHFFFAOYSA-N C#Cc1cc(Nc2c3cc(OCCOC)c(OCCOC)cc3ncn2)ccc1 176870 Erlotinib 1 NB2011_RBC 102.6662502 0 0 1 100% 0 XGALLCVXEZPNRQ-UHFFFAOYSA-N C1COCCN1CCCOc1c(cc2c(c1)/c(=N/c1cc(Cl)c(F)cc1)/nc[nH]2)OC 123631 Gefitinib 1 NB2011_RBC 99.26348317 0 0 1 100% 0 KTUFNOKKBVMGRW-UHFFFAOYSA-N c1cc(cnc1)c1ccnc(n1)Nc1c(ccc(c1)NC(=O)c1ccc(cc1)CN1CCN(C)CC1)C 5291 Imatinib 1 NB2011_RBC 96.65877583 0 0 1 100% 0 BCFGMOOMADDAQU-UHFFFAOYSA-N CS(=O)(=O)CCNCc1ccc(o1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 208908 Lapatinib 1 NB2011_RBC 100.7176669 0 0 1 100% 0 WJEOLQLKVOPQFV-UHFFFAOYSA-N Cc1c(cc(cc1)NC(=O)c1ccc(cc1)CN1CCN(CC1)C)Nc1nc(cs1)c1cnccc1 10074640 1 NB2011_RBC 97.39680675 0 0 1 100% 0 ZTFBIUXIQYRUNT-MDWZMJQESA-N c1c(ccc(c1)C(F)(F)F)/C=C/c1occ(n1)COc1ccc(cc1)CCCCn1nncc1 6444692 1 NB2011_RBC 99.77448463 0 0 1 100% 0 HHZIURLSWUIHRB-UHFFFAOYSA-N Cc1c(cc(cc1)C(=O)Nc1cc(cc(c1)n1cc(nc1)C)C(F)(F)F)Nc1nccc(n1)c1cnccc1 644241 Nilotinib 1 NB2011_RBC 100.633242 0 0 1 100% 0 CUIHSIWYWATEQL-UHFFFAOYSA-N S(=O)(=O)(N)c1c(ccc(Nc2nc(N(c3cc4nn(c(c4cc3)C)C)C)ccn2)c1)C 10113978 Pazopanib 1 NB2011_RBC 100.0527753 0 0 1 100% 0 BTIHMVBBUGXLCJ-OAHLLOKOSA-N OC[C@H](Nc1nc2n(C(C)C)cnc2c(n1)NCc1ccccc1)CC 160355 1 NB2011_RBC 107.3292241 0 0 1 100% 0 MLDQJTXFUGDVEO-UHFFFAOYSA-N c1c(ccc(c1C(F)(F)F)Cl)NC(=O)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC 216239 Sorafenib 1 NB2011_RBC 99.28345793 0 0 1 100% 0 WINHZLLDWRZWRT-ATVHPVEESA-N Cc1c(c(C)c(/C=C\2/c3cc(ccc3NC2=O)F)[nH]1)C(=O)NCCN(CC)CC 5329102 Sunitinib 1 NB2011_RBC 97.27803542 0 0 1 100% 0 UXXQOJXBIDBUAC-UHFFFAOYSA-N O(CCCN1CCCCC1)c1cc2ncnc(N3CCN(CC3)C(=O)Nc3ccc(OC(C)C)cc3)c2cc1OC 3038522 1 NB2011_RBC 100.0710242 0 0 1 100% 0 UJLAWZDWDVHWOW-AAEUAGOBSA-N c1(c2c(ncn1)[nH]cc2)N([C@H]1CN(CC[C@@H]1C)C(=O)CC#N)C 25180101 1 NB2011_RBC 100.0900943 0 0 1 100% 0 GCIKSSRWRFVXBI-UHFFFAOYSA-N N1(CCN(CC1)c1cc(nc(n1)Sc1ccc(cc1)NC(=O)C1CC1)Nc1cc(n[nH]1)C)C 5494449 1 NB2011_RBC 107.3628385 0 0 1 100% 0 UHTHHESEBZOYNR-UHFFFAOYSA-N C1CN(C)CCC1COc1cc2c(cc1OC)/c(=N/c1ccc(Br)cc1F)/nc[nH]2 3081361 Vandetanib 1 NB2011_RBC 98.91898082 0 0 1 100% 0 YCOYDOIWSSHVCK-UHFFFAOYSA-N Clc1ccc(Nc2nnc(c3c2cccc3)Cc2ccncc2)cc1 151194 1 NB2011_RBC 109.3214314 0 0 1 100% 0 FYSRKRZDBHOFAY-UHFFFAOYSA-N c1c(c(c(cc1)F)N(c1nc(c(cc1)C(=O)N)c1c(cc(cc1)F)F)C(=O)N)F 10341154 1 NB2011_RBC 104.2954006 0 0 1 100% 0