smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H](N)[C@H](O)c1cccc(Cl)c1 20216856 OYGPLKFNQHPTBG-MUWHJKNJSA-N 185.654 1.721 0 30 ADAC in-vitro Cc1ncc2ccn(C)c2n1 39053618 CAPLIPOGPNGOGJ-UHFFFAOYSA-N 147.181 1.277 0 30 ADAC CCCc1c(C(C)C)no[n+]1[O-] 39104437 MCUBKDQVCUUNAA-UHFFFAOYSA-N 170.212 1.384 0 30 ADAC N[C@@H]1C[C@H]1c1nc2ccccc2[nH]1 45820861 WVDLMLSTLLGENJ-RNFRBKRXSA-N 173.219 1.378 0 30 ADAC CCn1cc(C(F)(F)C(=O)O)cn1 52232701 PQUDPMBGABAPKO-UHFFFAOYSA-N 190.149 1.079 0 30 ADAC in-vitro c1n[nH]cc1[C@@H]1CCCCN1 68591256 QNOKDKCXNOEKGL-QMMMGPOBSA-N 151.213 1.224 0 30 ADAC in-vitro Cc1cccc([C@@H](O)C(=O)O)c1F 75903501 PSUYXNOUZOFSTP-MRVPVSSYSA-N 184.166 1.252 0 30 ADAC CNc1nc2ccc(F)cc2[nH]1 96300697 FTMWWKJQYUELFV-UHFFFAOYSA-N 165.171 1.744 0 30 ADAC in-vitro CN(C)c1ccc2ccc(=O)oc2c1 100040697 JTFIEIKSYKBZHT-UHFFFAOYSA-N 189.214 1.859 0 30 ADAC CC1(C)CN[C@H]1[C@@H]1CCCO1 238853281 IWMVINFJTHUWCN-YUMQZZPRSA-N 155.241 1.163 0 30 ADAC in-vitro CC[C@@H]1C[C@H](OC)O[C@H]1OC 255987500 MHQJXBOSOJIRBZ-BWZBUEFSSA-N 160.213 1.378 0 30 ADAC Clc1cnc2c(Cl)n[nH]c2n1 585672447 CEYDIMABJMQOBB-UHFFFAOYSA-N 189.005 1.660 0 30 ADAC Cc1ccc2c(c1)CCCS2(=O)=O 2004442 WSZWAAAVGHPCNK-UHFFFAOYSA-N 196.271 1.715 0 30 ADAC CCOC(=O)/C=C/c1ccc[nH]1 33844409 LRQXFCIRPHLXFH-AATRIKPKSA-N 165.192 1.591 0 30 ADAC O=C1CCc2cccc(C(=O)O)c2N1 34373105 UFHCVRTWLVVVTC-UHFFFAOYSA-N 191.186 1.270 0 30 ADAC CCOC(=O)[C@]1(c2ccccc2)CO1 34615085 ZOOCDASTSAUTTG-LLVKDONJSA-N 192.214 1.475 0 30 ADAC C[C@@]1(O)C[C@H]1c1ccccc1 38338369 NCOYFSPJKUQSEK-VHSXEESVSA-N 148.205 1.925 0 30 ADAC CCO[C@H]1Nc2ccccc2O1 39089557 YJACKRBKHHUABV-SECBINFHSA-N 165.192 1.811 0 30 ADAC Cc1cccc(C(=O)O)c1S 39254340 IKSLUORXVBMJFU-UHFFFAOYSA-N 168.217 1.982 0 30 ADAC in-vitro Clc1nc(C2CCC2)no1 40442545 RNFHPOIOKPCTNQ-UHFFFAOYSA-N 158.588 1.991 0 30 ADAC in-vitro NCCC1(O)CCCCCC1 82405876 NNJGMUPZEXDYDP-UHFFFAOYSA-N 157.257 1.421 0 30 ADAC in-vitro C[C@H]1Cc2[nH]cnc2[C@@H](C)N1 82407947 IILAXZULSWKXQZ-NTSWFWBYSA-N 151.213 1.005 0 30 ADAC Cc1csc(CCN)c1 82409856 KUGAILBTOYOLPT-UHFFFAOYSA-N 141.239 1.558 0 30 ADAC C[C@@]1(N)C[C@H]1c1ccccc1 104594053 MHQDTOHVMGQLTE-VHSXEESVSA-N 147.221 1.891 0 30 ADAC O=[S@@](CCCO)c1ccccc1 196022754 SMZVKRPMVOCIQI-LBPRGKRZSA-N 184.260 1.177 0 30 ADAC NN1C(=O)CC[C@@H]1c1ccccc1 206744092 WIDYQKJKNHLGBT-SECBINFHSA-N 176.219 1.224 0 30 ADAC C/C=C/C1=CCC[C@H](O)[C@@H]1O 221400640 IEJAHENKPXKGMK-NGWLPCGSSA-N 154.209 1.005 0 30 ADAC OCC1([C@@H]2CCCO2)CCCC1 686738692 ODBXZZNKZFKLNR-VIFPVBQESA-N 170.252 1.718 0 30 ADAC Cc1nnc([C@]23CCC[C@H]2CNC3)o1 708057280 RYJIYNUXEREVJY-WPRPVWTQSA-N 193.250 1.019 0 30 ADAC CC(=O)c1ccc(N(C)C)nc1 39071532 XALNIAGSHWLPDP-UHFFFAOYSA-N 164.208 1.350 0 30 ADAC Cc1nc(CCCCN)cs1 40443082 DJAOEJJYVANTJW-UHFFFAOYSA-N 170.281 1.733 0 30 ADAC NCc1ccc2c(c1)COCC2 82850728 WXHISRJWGDOZLP-UHFFFAOYSA-N 163.220 1.218 0 30 ADAC c1cc2c[nH]oc2c2nncc12 100298557 XKDALCBMHMPFJD-UHFFFAOYSA-N 159.148 1.704 0 30 ADAC CNC[C@@H](C)C(F)(F)F 107156700 IUMYRDVOYFLQSM-SCSAIBSYSA-N 141.136 1.404 0 30 ADAC COC(=O)c1scc2[nH]cnc12 230459895 CESFQXHQSARERP-UHFFFAOYSA-N 182.204 1.411 0 30 ADAC FC(F)Oc1nccnc1Cl 238532942 CDSVRTHAKHGPAK-UHFFFAOYSA-N 180.541 1.731 0 30 ADAC in-vitro C[C@]12CCCC[C@H]1CN2 536948642 VUCGTYYXVCIUPD-YUMQZZPRSA-N 125.215 1.539 0 30 ADAC CC(=O)CCCC(C)(C)O 5196507 BDKJAPPUGXLAHC-UHFFFAOYSA-N 144.214 1.517 0 30 ADAC CC(C)COC[C@@H](C)OC[C@@H](C)O 33506161 IRMJKQPPTUZTNE-NXEZZACHSA-N 190.283 1.445 0 30 ADAC CC(C)CO[C@@H]1CCCC[C@@H]1O 33637726 QYNMQOJKJIUWRX-VHSXEESVSA-N 172.268 1.963 0 30 ADAC CCCC[C@@H]1O[C@H]1C(C)=O 39069157 VKRREPCLXWIPRW-YUMQZZPRSA-N 142.198 1.533 0 30 ADAC C[C@H]1CSC[C@@H](C)N1 74942238 BFJTWSMISPCLAO-OLQVQODUSA-N 131.244 1.100 0 30 ADAC in-vitro C[C@@]12CC[C@@H]1CC[C@@H]2N 95924552 QOJXVMAYVSLBJT-BIIVOSGPSA-N 125.215 1.524 0 30 ADAC CC1(C)C[C@@H](O)[C@H](N)c2ccccc21 136871747 ARLFGNRPKQKZHI-GHMZBOCLSA-N 191.274 1.729 0 30 ADAC COC(=O)c1c(F)ccc2cn[nH]c12 238327020 PUNJWMQNCQRTEZ-UHFFFAOYSA-N 194.165 1.489 0 30 ADAC CC[C@@H]1OC[C@H]1C 2003465 ANULSIHYRBSZSF-RITPCOANSA-N 100.161 1.431 0 30 ADAC CC(=O)C[C@H]1C[C@@H](C)CCO1 5752002 LBOQZBRHNXPXIY-IONNQARKSA-N 156.225 1.781 0 30 ADAC CCOc1ccc2c(c1)[C@H](N)CCO2 11849026 CPMDPSPSNQSOQS-SNVBAGLBSA-N 193.246 1.868 0 30 ADAC in-vitro COCc1cnc(Cl)nc1Cl 22199454 DZTIREGQZKBGID-UHFFFAOYSA-N 193.033 1.930 0 30 ADAC C=C=CCC(=O)OCC 34566570 ZYGBLIPKTCJGQT-UHFFFAOYSA-N 126.155 1.281 0 30 ADAC CC1(C)[C@H]2CC[C@@](CN)(CC(=O)O)[C@H]21 38434923 QDAFOWRBCRPETR-NMLBEHRDSA-N 197.278 1.472 0 30 ADAC CCCCN1C[C@H](C)N[C@H](C)C1 39113759 SHKKUBZVEDHKGW-AOOOYVTPSA-N 170.300 1.469 0 30 ADAC C[C@@H]1C[C@@H](C)C1=O 39250879 DJYHNXPUOPESJN-RFZPGFLSSA-N 98.145 1.231 0 30 ADAC O=c1cc(-c2ccccc2)cn[nH]1 39319461 LXUBSTAJRVVVTJ-UHFFFAOYSA-N 172.187 1.437 0 30 ADAC Cc1ccc(C(N)=S)c(F)c1 44960010 VKGRYBDYNCGUJT-UHFFFAOYSA-N 169.224 1.768 0 30 ADAC CC1(NC(N)=S)CCCCC1 45046264 JAVLZKCFFTZCKR-UHFFFAOYSA-N 172.297 1.542 0 30 ADAC C[C@H]1CC(=O)C[C@H](C2CC2)N1 82407297 URHLGVNKVAEGGV-IMTBSYHQSA-N 153.225 1.106 0 30 ADAC CCOC(=O)c1nc([C@H]2C[C@@H]2C)no1 83805857 BHHUSDMKIWYJKU-WDSKDSINSA-N 196.206 1.370 0 30 ADAC NC(=S)[C@@H]1CSCCS1 86981350 ZNEOCLXOHFBGEQ-BYPYZUCNSA-N 179.335 1.121 0 30 ADAC C1=C2CC3=C2CC3=N1 100082701 PSVSIXCVVUZSCW-UHFFFAOYSA-N 103.124 1.429 0 30 ADAC COC(=O)N1C=C[C@@H]2C(C)=C[C@H]21 198654908 DLUHXHWMTRKICR-HTQZYQBOSA-N 165.192 1.527 0 30 ADAC O=C(O)c1csc(C(F)F)n1 214195445 QTRKYJCDZMCUNB-UHFFFAOYSA-N 179.147 1.779 0 30 ADAC Cc1cncc(C(F)(F)F)c1N 238539756 SDTCEXLIRAMGQX-UHFFFAOYSA-N 176.141 1.991 0 30 ADAC O=Cc1cc(F)c2nc[nH]c2c1 306919808 LAEHMXIHEFUHPW-UHFFFAOYSA-N 164.139 1.515 0 30 ADAC O=C1Cc2[nH]c3ccccc3c2CN1 307454666 YJGRXOLWQKUYAG-UHFFFAOYSA-N 186.214 1.340 0 30 ADAC CO[C@@H]1C[C@@H](N)c2ccccc21 407985986 WSKSGBLLRQUWCD-NXEZZACHSA-N 163.220 1.778 0 30 ADAC CCOC(=O)[C@H]1C[C@H]1c1cccnc1 2391405 AWUJRLFYGNIHAR-UWVGGRQHSA-N 191.230 1.748 0 30 ADAC CCCc1cccnc1CO 21987321 SNSIDXNBLQEUQS-UHFFFAOYSA-N 151.209 1.526 0 30 ADAC CC(C)[C@H](N)CNCc1ccccc1 22868236 DMPSPBDJFZDNPG-GFCCVEGCSA-N 192.306 1.760 0 30 ADAC CC(C)(O)C1(C(=O)O)CCC1 32210668 ZOPUDEYXVUXERP-UHFFFAOYSA-N 158.197 1.012 0 30 ADAC CC(C)(CO)C1CCNCC1 34068294 URRQEBTVGCKANT-UHFFFAOYSA-N 157.257 1.005 0 30 ADAC CCCCN1CCN[C@@H]1C(C)C 39104445 PBYIKBYRXJBJPW-JTQLQIEISA-N 170.300 1.674 0 30 ADAC C[C@@H]1CNCC[C@]12CCCN(C)C2 134373203 BHFAUCTWMHSJLO-MNOVXSKESA-N 182.311 1.328 0 30 ADAC C[C@@H](C(=O)O)P(C)(C)=O 218544877 UIGPTFRGDKAABW-BYPYZUCNSA-N 150.114 1.082 0 30 ADAC COc1n[nH]c2cc(Cl)ncc12 307107920 LLZKMYHXZVFGMK-UHFFFAOYSA-N 183.598 1.620 0 30 ADAC CC[C@@H](CCCC(=O)O)C(=O)O 2389912 FANBESOFXBDQSH-LURJTMIESA-N 174.196 1.352 0 30 ADAC endogenous,in-man CC(C)CO[P@@H](C)=O 5759468 DDOAOFQKHIPFFJ-UHFFFAOYSA-N 136.131 1.764 0 30 ADAC C[C@@H]1CCCC(C)(C)O[C@H]1CO 6030808 NRHSOPLJFZHMIN-BDAKNGLRSA-N 172.268 1.963 0 30 ADAC COc1cc(F)c([C@@H](C)N)cc1OC 21949342 XXTAHPCJRMPZFE-ZCFIWIBFSA-N 199.225 1.863 0 30 ADAC in-vitro O=c1ncc(Oc2ccccc2)c[nH]1 25978201 JRSOGQHYZMXAQE-UHFFFAOYSA-N 188.186 1.562 0 30 ADAC COC(=O)[C@H](C)C(C)C 32152261 YLXGEYQXFJAIBQ-ZCFIWIBFSA-N 130.187 1.452 0 30 ADAC in-vitro C[C@H](O)c1cnccc1Cl 34213825 YEAHSGXGXCOVHG-YFKPBYRVSA-N 157.600 1.788 0 30 ADAC CC[C@H]1COCCC1=O 76572092 AKAUOFGOKSBMMQ-LURJTMIESA-N 128.171 1.002 0 30 ADAC CC(C)c1ncn2c1CNCC2 82403335 MERXAWCAZPTBIK-UHFFFAOYSA-N 165.240 1.110 0 30 ADAC CC[C@H](F)c1nc(N)nc(Cl)n1 95348164 UWXFTBCTJUFKBW-VKHMYHEASA-N 190.609 1.528 0 30 ADAC N[C@]1(c2ccccc2)C[C@@H](F)C1 306348060 GDVVECWJYPMFLB-MGCOHNPYSA-N 165.211 1.973 0 30 ADAC C[C@@H]1CC[C@H](c2nn(C)cc2CO)O1 334163811 IKPYXAOZQZSOAU-VXNVDRBHSA-N 196.250 1.152 0 30 ADAC CCc1cnc(C)c(N)c1 1249933152 IHHJDZOTEXYLGH-UHFFFAOYSA-N 136.198 1.535 0 30 ADAC C[C@]1(CN)CC(F)(F)C1(F)F 2265385755 PDLKBKMAQBFXPT-SCSAIBSYSA-N 171.137 1.626 0 30 ADAC C[C@@H]1Nc2ncncc2N[C@@H]1C 6031693 CALVHBWWYCZXKE-RITPCOANSA-N 164.212 1.091 0 30 ADAC COc1ccc([C@H](O)CN(C)C)cc1 19784778 UWKIAYYRGPTMIS-LLVKDONJSA-N 195.262 1.290 0 30 ADAC C[C@H]1C(=O)N[C@@H]2CC[C@H]1C2(C)C 32130930 ZEZBZQZPUUZEGC-BWZBUEFSSA-N 167.252 1.557 0 30 ADAC COc1cc(CCN)ccc1F 34406483 FSGDZRKNLLCBDV-UHFFFAOYSA-N 169.199 1.336 0 30 ADAC in-vitro C=Cc1cccnc1C(=O)OC 34514061 ISFTTZZKJCHKIA-UHFFFAOYSA-N 163.176 1.511 0 30 ADAC CN(C)C(F)(F)C(F)(F)F 39081854 JIOLPTLTFGMOFB-UHFFFAOYSA-N 163.089 1.703 0 30 ADAC CCOC(=O)c1nc([C@@H]2C[C@@H]2C)no1 83805855 BHHUSDMKIWYJKU-NTSWFWBYSA-N 196.206 1.370 0 30 ADAC COC(=O)c1nc2c(C)cccc2[nH]1 89195127 TYGLSRFBBIMXAE-UHFFFAOYSA-N 190.202 1.658 0 30 ADAC CC(=O)[C@@H]1C=C[C@H](F)C(O)=C1 100220519 ZKCBDSPRXFFKMJ-RQJHMYQMSA-N 156.156 1.541 0 30 ADAC O=C(O)c1ccc([C@H]2CCOC2)cc1 107178438 VYZCMKNCOWQPAD-JTQLQIEISA-N 192.214 1.889 0 30 ADAC C=COC(=O)C1CCCC1 2018410 HPJNZMNSEFSQMV-UHFFFAOYSA-N 140.182 1.863 0 30 ADAC Oc1cnn2ccccc12 26049612 KCZBJPUFFBQHRZ-UHFFFAOYSA-N 134.138 1.040 0 30 ADAC in-vitro COc1c(O)cc(C=O)cc1F 26579073 VRDDRZSMMLHVJZ-UHFFFAOYSA-N 170.139 1.352 0 30 ADAC C/C=C/C[C@@H](C)C(=O)O 38462359 HFAXNGJLZXRBRG-FCJGRKLLSA-N 128.171 1.673 0 30 ADAC COc1ccc(C[S@](C)=O)cc1 39616758 PVYJYAMQKDRAMG-GFCCVEGCSA-N 184.260 1.574 0 30 ADAC CC(C)[C@@H](C)N[C@@H](C)C(=O)O 49353701 VQCYYNPFCUFOPV-RQJHMYQMSA-N 159.229 1.094 0 30 ADAC C[C@H]1C[C@@]1(CN)c1cccs1 76596184 DSAODKWYCRULIU-CBAPKCEASA-N 167.277 1.984 0 30 ADAC CC(C)[C@@H](CN)C(=O)OC(C)(C)C 83593609 IEICEUUZDCPEOZ-MRVPVSSYSA-N 187.283 1.559 0 30 ADAC OCc1ccc(CF)cc1 146600809 OQZWZXQGEIGPBK-UHFFFAOYSA-N 140.157 1.648 0 30 ADAC CC[C@H]1C[C@H](C(=O)OC#N)CCO1 231145877 XWNBCNADEDERIC-SFYZADRCSA-N 183.207 1.216 0 30 ADAC Nc1cnn2cccc(F)c12 953080455 ITOSAGWJIMGRRK-UHFFFAOYSA-N 151.144 1.056 0 30 ADAC C[C@H]1CCC[C@@H](C)N1N=O 5735685 MDOIIQGEWWYGKD-KNVOCYPGSA-N 142.202 1.931 0 30 ADAC NC(=O)C1=Cc2ccccc2C1 5934747 OAQQLPVORBNWBV-UHFFFAOYSA-N 159.188 1.111 0 30 ADAC CCCc1cc(O)nc(NC#N)n1 13468385 KMVHRCWORIVGSL-UHFFFAOYSA-N 178.195 1.028 0 30 ADAC COc1cc(F)ccc1[C@H](C)N 21949709 ZZIXVAMBEACSOF-LURJTMIESA-N 169.199 1.854 0 30 ADAC in-vitro Cc1ccc(S)cn1 36474277 BOQMVJJSNJJIMA-UHFFFAOYSA-N 125.196 1.679 0 30 ADAC CCC[C@H](O)c1ccccn1 37464641 MJHZYQACPXHORV-VIFPVBQESA-N 151.209 1.915 0 30 ADAC C=Cn1ccc(C(=O)OC)c1 37593624 CBZUMOWPQJQFCH-UHFFFAOYSA-N 151.165 1.375 0 30 ADAC C[C@H]1CN[C@H](c2cccnc2)C1 38805431 HVCJQAVVLXCYDG-SCZZXKLOSA-N 162.236 1.752 0 30 ADAC in-vitro CCc1cncc(C(C)=O)c1 39069634 IFEYFVAXXSXAAX-UHFFFAOYSA-N 149.193 1.847 0 30 ADAC NC(=S)c1cnc2ccccc2c1 83341372 IDAXSPIOGDQKHO-UHFFFAOYSA-N 188.255 1.869 0 30 ADAC CC[C@@](C)(CN)c1cnccn1 84428226 QRTJJULQIYYXDO-VIFPVBQESA-N 165.240 1.103 0 30 ADAC C1=NC[C@H]2C3=C4CC(=C43)[C@@H]2C1 96336322 WUNAMSYFXSSPAM-YLWLKBPMSA-N 143.189 1.717 0 30 ADAC C[C@@H]1CNCc2cc3cccnc3n21 150024702 YDYNIIXMCUYAIA-MRVPVSSYSA-N 187.246 1.701 0 30 ADAC C[Si](C)(C)c1ccc(N)cn1 201118061 PWQDBOWHOFRPEO-UHFFFAOYSA-N 166.300 1.209 0 30 ADAC C1OCC12CC1(CSC1)C2 214080906 ARZJPFSRMYGFNV-UHFFFAOYSA-N 156.250 1.530 0 30 ADAC N=C(N)C[C@H]1C[C@H]2CC[C@H]1C2 251095966 JCLNIXINGQAFNJ-BIIVOSGPSA-N 152.241 1.749 0 30 ADAC COC(=O)[C@@H]1CCCC[C@H](OC)C1 261022647 HAUFPMNGCSIVQG-BDAKNGLRSA-N 186.251 1.755 0 30 ADAC O[C@H]1C[C@@H](Cc2ccccc2)C1 2265384632 BWMAGQUALUZHSB-PHIMTYICSA-N 162.232 2.000 0 30 ADAC O=C(O)[C@@H]1CCc2cc(O)ccc2O1 34546028 OEPFJOJFTVSOOI-VIFPVBQESA-N 194.186 1.170 0 30 ADAC CSc1ccc2c(c1)NC(=O)C2=O 38063741 XCKPLMWRTAIYBU-UHFFFAOYSA-N 193.227 1.543 0 30 ADAC in-vitro CCC[C@H]1N(C)O[C@@H]2CCC[C@@]21CO 38251796 KMJCKHLBFWMGAU-MXWKQRLJSA-N 199.294 1.563 0 30 ADAC C[C@@]12C=C[C@@H](C[C@@H]1C(=O)O)C2 39066202 MZCFNSAAYVFCKY-OOZYFLPDSA-N 152.193 1.673 0 30 ADAC CC(=O)C[C@]1(C)O[C@@]1(C)C(C)=O 39072681 HNRGUKAXAKYPRP-IUCAKERBSA-N 170.208 1.102 0 30 ADAC N[C@H]1CCCOc2cc(F)ccc21 62566853 BJCYFFSBGOZDJK-VIFPVBQESA-N 181.210 1.998 0 30 ADAC in-vitro C[C@H]1C[C@]1(CN)c1cccs1 76596187 DSAODKWYCRULIU-IONNQARKSA-N 167.277 1.984 0 30 ADAC Nc1nnc(-c2ccncc2Cl)o1 85704182 GCKCANMYUXHJHY-UHFFFAOYSA-N 196.597 1.367 0 30 ADAC in-vitro C/C=C1/c2cccn2CCN1C(C)=O 90373228 ZTMAWTSSTJASMA-KMKOMSMNSA-N 190.246 1.711 0 30 ADAC COC(=O)c1cc(C=O)cc(C=O)c1 95764471 GQZDJMOITGQBAK-UHFFFAOYSA-N 192.170 1.098 0 30 ADAC COC(=O)[C@H](C)c1nccs1 96584414 MLOXXMLFLNTMAL-RXMQYKEDSA-N 171.221 1.420 0 30 ADAC OCC[C@H]1CCNc2ccccc21 213085861 MDKOHIKUJGFZOW-SECBINFHSA-N 177.247 1.968 0 30 ADAC COC(=O)c1cc(F)c(OC)cc1N 218544385 XIURVKGLLDXVNH-UHFFFAOYSA-N 199.181 1.203 0 30 ADAC CNC1[C@@H]2CCC[C@@H]12 221129052 SFSMMUPBCGDAKQ-PHDIDXHHSA-N 111.188 1.004 0 30 ADAC NC(=O)c1ccnc(-c2cccnc2)c1 225571950 YSUBJTMXFFEPOB-UHFFFAOYSA-N 199.213 1.243 0 30 ADAC C1COCC2(CCSCC2)CN1 257871317 SZQUABQUOUEMBH-UHFFFAOYSA-N 187.308 1.120 0 30 ADAC O=C(O)c1cscc1F 334391 ZFFFUSVAMHBQHF-UHFFFAOYSA-N 146.142 1.585 0 30 ADAC C[C@@H]1CO[C@H](c2ccco2)O1 1674312 YYYNPYRBPLTQJC-SVRRBLITSA-N 154.165 1.714 0 30 ADAC NCCc1nc2c(s1)CCCCC2 3708182 GMFXZLQUQSPZCK-UHFFFAOYSA-N 196.319 1.913 0 30 ADAC CCCC[C@@H](CC)CNCCO 5553627 MJROZKLSHJICLS-SNVBAGLBSA-N 173.300 1.785 0 30 ADAC C[C@H]1CN[C@@H](c2ccncc2)C1 6571145 RYPDHVSZAVJLCT-PSASIEDQSA-N 162.236 1.752 0 30 ADAC C=Cc1nccn1C 32133871 PZBASOPBSCAZSR-UHFFFAOYSA-N 108.144 1.063 0 30 ADAC CC1=NCc2ccccc2CN1 32141881 JBJMNDQSNKPJDR-UHFFFAOYSA-N 160.220 1.708 0 30 ADAC C[C@H]1CCC=C1C(=O)O 32226177 WDJACUIKSWQWOE-YFKPBYRVSA-N 126.155 1.427 0 30 ADAC CC(C)[C@H]1CO[C@]2(C)CCCN12 34618043 JZQYXDMVPAMQMV-NXEZZACHSA-N 169.268 1.853 0 30 ADAC c1ccc2c(c1)NC[C@@H]1COCCN21 38973822 QAJYBQDPXJVWIK-SECBINFHSA-N 190.246 1.317 0 30 ADAC CC(=O)[C@@H]1CC1(Cl)Cl 39069992 OATQAOXFDDOSLI-BYPYZUCNSA-N 153.008 1.769 0 30 ADAC in-vitro COc1ccc(CCN(C)C)cc1O 39090525 OTTWXVYISOMSQH-UHFFFAOYSA-N 195.262 1.505 0 30 ADAC Cc1nc2ccc(F)cn2c1N 74543029 OBTLIUIWHZQYAC-UHFFFAOYSA-N 165.171 1.364 0 30 ADAC in-vitro OCc1cc(C2CCCC2)on1 87547682 HXXHSHUOEBJYFJ-UHFFFAOYSA-N 167.208 1.825 0 30 ADAC CNC(=O)N(C)c1cccc(N)c1 98210057 ITZKYZXZGIOJMY-UHFFFAOYSA-N 179.223 1.044 0 30 ADAC in-vitro N=C1CC2CCN1CC2 100226828 AFTCQRSLPPQCCG-UHFFFAOYSA-N 124.187 1.079 0 30 ADAC CP(C)(=O)N=[N+]=[N-] 139221696 QKIDWYFFYADXHQ-UHFFFAOYSA-N 119.064 1.834 0 30 ADAC [N-]=[N+]=N[C@H]1CC[C@H](C(=O)O)C1 142012336 FEAFRPMBNOUQGB-WHFBIAKZSA-N 155.157 1.550 0 30 ADAC C[C@@H]1O[C@H](C)C[C@@H]1CC(=O)O 307713394 BOZSGCWRJBXJKP-DSYKOEDSSA-N 158.197 1.275 0 30 ADAC CC(C)[C@@H](C)CN(C)CCC(=O)O 379390763 MMGLDVHAFDFSKF-VIFPVBQESA-N 187.283 1.685 0 30 ADAC in-vitro C[C@@H](O)c1ccccc1C(=O)O 14989410 GPBOXVCIWMHAJH-ZCFIWIBFSA-N 166.176 1.438 0 30 ADAC CC(=O)OC[C@@H](C)C(C)C 33605919 WFDGVYOPMMQGAR-SSDOTTSWSA-N 144.214 1.842 0 30 ADAC CCC1=C(C)[C@H]1C(=O)OC 39087283 JNPUNLXJBUBYNZ-SSDOTTSWSA-N 140.182 1.516 0 30 ADAC CCC[C@H](C)CN1CCNCC1 39113813 JIFWRUZXPWMPOR-JTQLQIEISA-N 170.300 1.328 0 30 ADAC O=c1[nH]c2c([nH]1)-c1ccccc1C2 39133222 AZPSZGVUOVYXSO-UHFFFAOYSA-N 172.187 1.274 0 30 ADAC CN[C@H]1CCN(c2cncc(F)c2)C1 45814823 KCAZYABXTZXDDZ-VIFPVBQESA-N 195.241 1.019 0 30 ADAC CCC(CC)ON 80692531 GOPWBJFEQAAWMF-UHFFFAOYSA-N 103.165 1.065 0 30 ADAC C[C@@H]1CNC[C@@H]1C(=O)OC(C)(C)C 82558404 VIKTZZKIYNNAAO-SFYZADRCSA-N 185.267 1.184 0 30 ADAC C[C@]1(C(=O)O)C[C@H]2CC[C@@H]1O2 83778086 MGBWQWATKAXZEU-CHKWXVPMSA-N 156.181 1.029 0 30 ADAC CN[C@@H]1CCCC1(F)F 108280662 LINSWJSGUBHXJI-RXMQYKEDSA-N 135.157 1.394 0 30 ADAC C#Cc1cccc(C#N)c1C 145717357 HWFMVJYBZQNVGB-UHFFFAOYSA-N 141.173 1.848 0 30 ADAC O=C1CCC(C2CCNCC2)CC1 222941727 GZHKPBNMRZCALV-UHFFFAOYSA-N 181.279 1.745 0 30 ADAC CC1(C)CCN(N=O)CC1 231377226 WGQJSSWDLLJGPI-UHFFFAOYSA-N 142.202 1.790 0 30 ADAC NNc1cc(O)c(Cl)cc1F 6091102 ANQYXSGAZZIKEO-UHFFFAOYSA-N 176.578 1.470 0 30 ADAC CCCN(C=O)C1CCCC1 13779484 QZOXUNZOGUCKHW-UHFFFAOYSA-N 155.241 1.797 0 30 ADAC CC(C)(O)c1ccc(CO)cc1 14588631 SCFJMEUTGBQXLX-UHFFFAOYSA-N 166.220 1.406 0 30 ADAC in-vitro Cc1ccc2c(C=O)n[nH]c2c1 14983537 MFQJCMCRICBIOP-UHFFFAOYSA-N 160.176 1.684 0 30 ADAC in-vitro Oc1cccnc1[C@H]1CCCN1 32914768 FOSVDLDCLWVSDM-SSDOTTSWSA-N 164.208 1.212 0 30 ADAC COC(=O)c1c(C)cn2c1CCCC2 34172540 QNFSGQKTQKHTJR-UHFFFAOYSA-N 193.246 1.919 0 30 ADAC C/C=C(/CO)NC(=O)OC(C)(C)C 39091099 DKCPQPHDNHSBIA-ALCCZGGFSA-N 187.239 1.407 0 30 ADAC COC(=O)[C@@H](CN)CC1CCCC1 51690113 YLDWHNCXHWEQFN-SECBINFHSA-N 185.267 1.315 0 30 ADAC CC[C@@](C)(N)c1ncccn1 70948720 KKPXUKAGICIJBH-MRVPVSSYSA-N 151.213 1.061 0 30 ADAC Cc1noc(C2CCC(=O)CC2)n1 70996776 IKBWGTJNGDKJTL-UHFFFAOYSA-N 180.207 1.605 0 30 ADAC in-vitro CC1CCC([C@](C)(O)CN)CC1 85075021 ZTMIMKSAYWGSAU-UDNWOFFPSA-N 171.284 1.522 0 30 ADAC OC[C@@H]1C[C@H]1c1ccco1 88158572 USBLYDANYJWMOB-NKWVEPMBSA-N 138.166 1.375 0 30 ADAC COC(=O)[C@H]1CCCC[C@@H](N)C1 215467640 UWMPYVMDOPGUHO-JGVFFNPUSA-N 171.240 1.067 0 30 ADAC CC(C)C(C(C)C)[C@@H](N)C(=O)O 238205821 MALUCTNWVYIMJM-MRVPVSSYSA-N 173.256 1.327 0 30 ADAC in-vitro CC(=O)[C@@]1(C)C=CCC1 32225775 DIZVAYGKXSYCSO-QMMMGPOBSA-N 124.183 1.932 0 30 ADAC C/C=C\CCC(=O)OCC 33838468 RBJLHYGZMJNFBK-HYXAFXHYSA-N 142.198 1.906 0 30 ADAC Cc1ccccc1C1=NNCC1 39133817 XTGCJUPSKZOTLJ-UHFFFAOYSA-N 160.220 1.692 0 30 ADAC N[C@H]1CC[C@H]1c1nccs1 45823654 XUEABXITWAMPKU-RITPCOANSA-N 154.238 1.348 0 30 ADAC OC1(Cc2ccccc2)CC1 54346673 ALLNPSWVFBAJIR-UHFFFAOYSA-N 148.205 1.754 0 30 ADAC in-vitro Cc1cnc(F)c(N)c1 82411411 ALBXVKCSHDJFNY-UHFFFAOYSA-N 126.134 1.111 0 30 ADAC c1cn2nc(C3CC3)nc2cn1 85221068 STKKZEVVVHLYJX-UHFFFAOYSA-N 160.180 1.002 0 30 ADAC N[C@H]1CCC12CCC1(CC2)OCCO1 95831203 DCZGNYWWMNFDIH-VIFPVBQESA-N 197.278 1.411 0 30 ADAC N[C@@H]1CC=C(F)CC1 104633223 DSKBVQHZGZRDQY-ZCFIWIBFSA-N 115.151 1.351 0 30 ADAC O=C(O)c1cc2c(Cl)nccn2c1 108307520 YLQMYCAQLBTSKI-UHFFFAOYSA-N 196.593 1.686 0 30 ADAC O=[S@@](O)c1ccc(Cl)o1 231543657 NEZUITWTCQLVIV-UHFFFAOYSA-N 166.585 1.514 0 30 ADAC CC(C)[C@@H](N)[C@H](CO)C(C)C 238856353 VSHCEUIAWHCTNY-RKDXNWHRSA-N 159.273 1.234 0 30 ADAC Cc1[nH]n(C)c(=N)c1C(F)(F)F 306188502 GCSXUJKUFNQORJ-UHFFFAOYSA-N 179.145 1.160 0 30 ADAC CCOCC[n+]1ccc(C)cc1 1755979 NYQKHSGKWHYXFZ-UHFFFAOYSA-N 166.244 1.319 0 30 ADAC CN[C@H](C)[C@@H](O)c1ccccc1O 1998383 CFEPSQISKFBCRD-GMSGAONNSA-N 181.235 1.034 0 30 ADAC Cc1cc(F)nc(F)c1 16054434 DHJQATXZNGSHBD-UHFFFAOYSA-N 129.109 1.668 0 30 ADAC CC(C)[C@@H](O)[C@@H](O)c1ccco1 32219787 PERKXPFCOVDSKA-BDAKNGLRSA-N 170.208 1.330 0 30 ADAC CC(=O)Nc1cc(C)ccc1C(=O)O 39083949 LALCRUVYUCWFSX-UHFFFAOYSA-N 193.202 1.652 0 30 ADAC CC(C)c1nc2cccnc2nc1O 39115377 CVPGOWOKJNBKBZ-UHFFFAOYSA-N 189.218 1.854 0 30 ADAC NC(=S)CCCc1c[nH]cn1 39133125 YSOADVXYKGIAAC-UHFFFAOYSA-N 169.253 1.019 0 30 ADAC CNCc1nnc(-c2ccco2)o1 48655176 AECOCULEPUXCRS-UHFFFAOYSA-N 179.179 1.049 0 30 ADAC in-vitro OC1(Cc2ccc(F)cc2)CC1 54346139 BMMNWBSUCKETFJ-UHFFFAOYSA-N 166.195 1.893 0 30 ADAC in-vitro Cc1c(C(=O)O)ccc2c1CCC2=O 104488377 NYQXOTASAKAZAK-UHFFFAOYSA-N 190.198 1.822 0 30 ADAC CC(C)N[C@@H]1CCO[C@H]1C 132931131 ASZBQYJPHFHPHR-JGVFFNPUSA-N 143.230 1.162 0 30 ADAC Cc1nnccc1Br 206062008 YCSDPOLIWCENQL-UHFFFAOYSA-N 173.013 1.548 0 30 ADAC OCc1sncc1Br 213752888 GNHSCDYOGJIADB-UHFFFAOYSA-N 194.053 1.398 0 30 ADAC CCOC1CC2(CCNC2)C1 233775708 BTRNCKDSHHKORU-UHFFFAOYSA-N 155.241 1.165 0 30 ADAC in-vitro COCC[C@@H](C)OC 2023909 JCRQEORWPZVZJP-ZCFIWIBFSA-N 118.176 1.058 0 30 ADAC Cn1c(C(C)(C)N)nc2ccccc21 40911226 YJRRYTPRHQODJG-UHFFFAOYSA-N 189.262 1.767 0 30 ADAC N=C(N)c1cc(Cl)cc(Cl)n1 71186704 AWDNXEMCJGNFTP-UHFFFAOYSA-N 190.033 1.672 0 30 ADAC c1ccc(N[C@H]2CCSC2)nc1 76604509 WUVURQVZXKENGN-QMMMGPOBSA-N 180.276 1.999 0 30 ADAC in-vitro O=C1C[C@H](c2ccc(F)cc2F)CN1 85134126 UITQFBJMQLHOKU-LURJTMIESA-N 197.184 1.568 0 30 ADAC CONC[C@H]1COc2ccccc21 86106757 GLHTZVRYKVSLEF-QMMMGPOBSA-N 179.219 1.314 0 30 ADAC CC(C)P1(=O)CCNCC1 141020018 HMEWALOQRFKWLG-UHFFFAOYSA-N 161.185 1.361 0 30 ADAC CCc1ccc2c(c1)C[C@@H](N)C2 149219978 QFVLPPKNLMAKEX-NSHDSACASA-N 161.248 1.675 0 30 ADAC in-vitro COC(=O)c1cc([Si](C)(C)C)on1 253184278 NENWQZBBEMUICD-UHFFFAOYSA-N 199.282 1.006 0 30 ADAC CCn1cc(O[C@@H]2CCC[C@@H]2N)cn1 669371714 SKRKTUSMLXMQNA-VHSXEESVSA-N 195.266 1.162 0 30 ADAC NC[C@@]1(c2ccccc2)CCCO1 675050571 YGPVHBJITYMBBL-LLVKDONJSA-N 177.247 1.651 0 30 ADAC COc1cccc2c1ccc[n+]2[O-] 392750 QNEUCNALOFASLA-UHFFFAOYSA-N 175.187 1.482 0 30 ADAC CCCN(CCN)C(C)C 37095668 YCCRRIYVKYVTHT-UHFFFAOYSA-N 144.262 1.066 0 30 ADAC CCOC(=O)[C@@H](CC)NC1CC1 37459542 VOJSSFUYXICTSO-MRVPVSSYSA-N 171.240 1.080 0 30 ADAC in-vitro CC(=O)O[C@H]1CCc2ccc(N)cc21 39112128 VDHYAFXNFBAFBT-NSHDSACASA-N 191.230 1.819 0 30 ADAC O=C1C[C@@H]2CCC[C@@H]2C1 39259616 ZOUYMLXOFDNVRK-KNVOCYPGSA-N 124.183 1.766 0 30 ADAC CC(C)(C)[C@H](O)CNC1CC1 55029399 WBYHBNSUFOOVLX-MRVPVSSYSA-N 157.257 1.145 0 30 ADAC NCc1conc1C1CCC1 84250560 ROBNALPUKJVGAG-UHFFFAOYSA-N 152.197 1.401 0 30 ADAC OC1(C(F)F)CCC1 87687227 YGBWDIVNTMHPRE-UHFFFAOYSA-N 122.114 1.167 0 30 ADAC N=C(Cl)c1ccccn1 95931789 QPHNCXIHRZHLNZ-UHFFFAOYSA-N 140.573 1.646 0 30 ADAC C#C[C@@H]1C[C@H]2C=C[C@H]1C2 116291692 RAAQQXNBYPXCRE-HLTSFMKQSA-N 118.179 1.832 0 30 ADAC O=c1cc(N2CCCCC2)cc[nH]1 200033345 PKZQVYKRGZALPL-UHFFFAOYSA-N 178.235 1.365 0 30 ADAC CCOC[C@H](C)C(=O)OCC 5650756 DPBFTBZRGJZMOJ-ZETCQYMHSA-N 160.213 1.222 0 30 ADAC O=C1C=C[C@H]2CCCC=CN12 28593508 LLXYQYKVPYPYMD-MRVPVSSYSA-N 149.193 1.451 0 30 ADAC CC[C@H](C)C1OCCO1 32149600 FRBNVSJPLIGZIP-LURJTMIESA-N 130.187 1.405 0 30 ADAC in-vitro N[C@@H]1C=CCCCC1 34080622 YSGNYFVGROSKQC-SSDOTTSWSA-N 111.188 1.444 0 30 ADAC C[C@H](CO)OC(C)(C)C 36419637 GIWJLGYZXWVBDL-ZCFIWIBFSA-N 132.203 1.182 0 30 ADAC in-vitro C[C@H](N)Cc1ccc2[nH]ncc2c1 44463493 JBZBHOGDVLWEAW-ZETCQYMHSA-N 175.235 1.453 0 30 ADAC CC[C@@H]1Nc2ncccc2NC1=O 68575290 VNVUICGDHURYSF-LURJTMIESA-N 177.207 1.224 0 30 ADAC Cc1ncc(CN)n1-c1ccccc1 71790255 XOBFSIKFUWUCCG-UHFFFAOYSA-N 187.246 1.639 0 30 ADAC CCc1cccc(OC)c1CO 97054047 AYRGAECJUPWBHH-UHFFFAOYSA-N 166.220 1.750 0 30 ADAC in-vitro CC1(C)OC(C)(C)C(=O)CC1=O 113749133 LLFBKOTXULFGLF-UHFFFAOYSA-N 170.208 1.102 0 30 ADAC C=C[S@](=O)C(F)(F)F 140161056 AWWMMZJZQBAVBZ-MRVPVSSYSA-N 144.117 1.398 0 30 ADAC O=C(O)C[C@H]1COCc2ccccc21 144125775 FOJUYVPUKKRARB-VIFPVBQESA-N 192.214 1.775 0 30 ADAC CCc1nc([C@H](C)Cl)n[nH]1 147562424 IECVSDIAFICDNB-BYPYZUCNSA-N 159.620 1.667 0 30 ADAC CC(=O)[C@H]1CC12CCC2 211618984 UZUNGBHWOSTCKE-SSDOTTSWSA-N 124.183 1.766 0 30 ADAC C[C@@H]1CCCN[C@@H]1C(=O)OC(C)(C)C 235313924 MWMHFSGRPVHGQT-BDAKNGLRSA-N 199.294 1.716 0 30 ADAC FC1(F)CNCC12CCOCC2 257887240 MSYBYASDPRCAQQ-UHFFFAOYSA-N 177.194 1.022 0 30 ADAC OCc1noc2c1CC(F)(F)CC2 688276288 YDNKJEVCNDQVMC-UHFFFAOYSA-N 189.161 1.291 0 30 ADAC CN1CC[C@H]([C@H](O)c2cccnc2)C1 6712499 QSINNZHLMQZOOX-WDEREUQCSA-N 192.262 1.067 0 30 ADAC in-vitro COc1cc(C)cc2[nH]ncc12 14984725 JYMRYDLWCYMQLR-UHFFFAOYSA-N 162.192 1.880 0 30 ADAC in-vitro C[C@@H](CO)c1ccccn1 34549831 OXZXELXVPQSDGR-ZETCQYMHSA-N 137.182 1.177 0 30 ADAC in-vitro O[C@@H]1C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 36437550 YFMCPIYUZPMGNA-WUNNTHRKSA-N 136.194 1.189 0 30 ADAC C[C@@H]1CC=CO1 38265075 WRWGLRHYWHYHJG-RXMQYKEDSA-N 84.118 1.309 0 30 ADAC CN1CCC=CC1(C)C 39073822 AGXJVIASQWYYGF-UHFFFAOYSA-N 125.215 1.657 0 30 ADAC COC1(C(C)=O)CCCCC1 84253412 ISEJUKAXHIUTME-UHFFFAOYSA-N 156.225 1.925 0 30 ADAC in-vitro COC(=O)C(C)(C)CNCC(C)C 86593769 KPAGVHYXCMTNTH-UHFFFAOYSA-N 187.283 1.431 0 30 ADAC CC1(C)CN([C@@H]2CCCNC2)C1 86678688 JTTJMYQAUWNMJC-SECBINFHSA-N 168.284 1.080 0 30 ADAC COC(=O)[C@@H]1CCC[C@H](C)C1 113407060 AWZWUAFNPBYDLB-JGVFFNPUSA-N 156.225 1.986 0 30 ADAC C[C@@H]1CNc2cnccc2NC1=O 306202508 WINDCLVBRARWJC-ZCFIWIBFSA-N 177.207 1.082 0 30 ADAC CC1(C)CC[C@@]1(C)N 575560453 LANXMVFTLJYFSK-SSDOTTSWSA-N 113.204 1.524 0 30 ADAC Cc1cccc(CO)c1OC[C@@H](C)N 6071738 XMJYSMLLWRQQAE-SECBINFHSA-N 195.262 1.213 0 30 ADAC world O=C1CCCC2=C1CCCO2 20919026 NYDXNEYUYKMHKD-UHFFFAOYSA-N 152.193 1.804 0 30 ADAC CCc1ccc(C(=O)C(=O)O)s1 36893448 JRUKIEVNYGYTAA-UHFFFAOYSA-N 184.216 1.578 0 30 ADAC Clc1nccc(N2CCC2)n1 38579590 BVXIOENVHSIGPC-UHFFFAOYSA-N 169.615 1.340 0 30 ADAC CC(C)[C@@H]1CN[C@H](C(C)C)CN1 39113807 DQGHKEGZZQBHHA-UWVGGRQHSA-N 170.300 1.228 0 30 ADAC O=C(O)c1cccc(F)c1S 54206298 IZEXZNROWSUFBR-UHFFFAOYSA-N 172.180 1.813 0 30 ADAC Cc1c(C)c(N)c2[nH]cnc2c1N 75566671 ZBDXDHBXBOAFKQ-UHFFFAOYSA-N 176.223 1.344 0 30 ADAC NCc1cc(C2CCCC2)on1 87546615 OJWRHQCDUURWSZ-UHFFFAOYSA-N 166.224 1.791 0 30 ADAC Clc1cc(OC2CC2)cnn1 91365467 MICAJNQOTQGIQI-UHFFFAOYSA-N 170.599 1.671 0 30 ADAC CC(=O)OC1=CN[C@@H]2C=CC=C[C@@H]12 100242042 DICBQEWGBMWJME-RKDXNWHRSA-N 177.203 1.105 0 30 ADAC NC[C@@H]1[C@H]2CCc3ccccc3[C@@H]21 100454978 LTVYOCMLTJJDDD-UTUOFQBUSA-N 173.259 1.921 0 30 ADAC in-vitro C[C@H](O)[C@@H]1CCO[C@H](C)C1 101639523 CJTODTMIXYJPPD-GJMOJQLCSA-N 144.214 1.182 0 30 ADAC Cc1cc(O)cc2c1NC(=O)CO2 115747174 XHAYCRVIFCFAGV-UHFFFAOYSA-N 179.175 1.032 0 30 ADAC O=C1C[C@@H]2C=CC3(CC3)[C@@H]12 219082791 XHZIBWHRSQRRHH-POYBYMJQSA-N 134.178 1.542 0 30 ADAC CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1C[C@@H]2N 256477468 UVRLDHBFJCZHOS-XFWSIPNHSA-N 197.278 1.311 0 30 ADAC CCOCC=C(C)C 14590710 HPMSQLYFMOOLKS-UHFFFAOYSA-N 114.188 1.989 0 30 ADAC endogenous,in-man N[C@@H](c1cccnc1)[C@@H]1CCOC1 82456768 LYPKOUNPEXXXLQ-ZJUUUORDSA-N 178.235 1.118 0 30 ADAC CO[C@@H](CN)C1CCCC1 85099670 VDYDZONULVTNGN-QMMMGPOBSA-N 143.230 1.150 0 30 ADAC Cc1cnc(C=O)cc1Cl 95642379 BPBXZVKVPWXVDD-UHFFFAOYSA-N 155.584 1.856 0 30 ADAC Oc1cccc2nc3c(nc12)CCC3 96341939 QGVDEVZPZWHZAL-UHFFFAOYSA-N 186.214 1.824 0 30 ADAC C=C(O)c1ccccc1N 100050831 XEKQYNMFDWLOSE-UHFFFAOYSA-N 135.166 1.798 0 30 ADAC C[C@H]1CCCC[C@@H](C)N1 104603879 ZGOFYGXJJVTXIZ-OCAPTIKFSA-N 127.231 1.927 0 30 ADAC O=C1Nc2ccccc2[C@@]12CCOC2 116423022 NNIUNZKAUJWBRU-NSHDSACASA-N 189.214 1.297 0 30 ADAC CC(C)(C)C(O)(CN)C(C)(C)C 123381997 ABIAWRJNWUVABY-UHFFFAOYSA-N 173.300 1.768 0 30 ADAC CCC(=O)OCc1cccnc1 196638104 MIBYGAYSSRVCOW-UHFFFAOYSA-N 165.192 1.535 0 30 ADAC CC1(C)[C@H](CO)C1(F)F 238234802 ATLLUQOQTZGXPK-BYPYZUCNSA-N 136.141 1.270 0 30 ADAC Cc1c[nH]c([C@H](N)C2CC2)n1 238519685 OHBMBOVXGHXUAW-SSDOTTSWSA-N 151.213 1.128 0 30 ADAC c1ccc2c(c1)C[C@]1(CCCNC1)O2 16698337 NWVKCARSJJXIPN-LBPRGKRZSA-N 189.258 1.744 0 30 ADAC CCCC(=O)c1ccc(N)c(N)c1 36197407 QKADMSRJJMYFER-UHFFFAOYSA-N 178.235 1.834 0 30 ADAC COC(=O)[C@H](O)c1ccccc1C 39271934 RMUPWIFDZMWSJQ-SECBINFHSA-N 180.203 1.201 0 30 ADAC C[C@H](CC(=N)N)C(F)(F)F 84328674 VKNJGCFEWRMDNM-GSVOUGTGSA-N 154.135 1.511 0 30 ADAC COC(=O)[C@H]1CCCCCCN1 214984138 WWEMGEIEZFUSEK-MRVPVSSYSA-N 171.240 1.082 0 30 ADAC CCO[C@H]1CC(=O)[C@H]1SC 238855875 TUSXRUYHRHPWEQ-NKWVEPMBSA-N 160.238 1.096 0 30 ADAC in-vitro O=C(O)[C@@H](F)Cc1ccccc1 2040588 SFJKLGCBWSLDGQ-QMMMGPOBSA-N 168.167 1.652 0 30 ADAC in-vitro Cc1cccc(CO)c1OC[C@H](C)N 6071742 XMJYSMLLWRQQAE-VIFPVBQESA-N 195.262 1.213 0 30 ADAC world CC(C)(CN)CN1CCCC1 14628962 XETCAGQZWBVYMH-UHFFFAOYSA-N 156.273 1.067 0 30 ADAC in-vitro CN(C)CC[C@H](O)c1ccsc1 34432633 HKVIPLMMUMBSKB-VIFPVBQESA-N 185.292 1.733 0 30 ADAC in-vitro CN[C@@H]1CCC[C@@H](C(C)=O)C1 34588128 DMAUBGHLCOKJDE-RKDXNWHRSA-N 155.241 1.354 0 30 ADAC CC[C@H]1CNCC[C@H]1CC(=O)OC 36473333 FBZACEFBSHRTRS-IUCAKERBSA-N 185.267 1.185 0 30 ADAC COC(=O)N1C=C(C)[C@H]2C=C(C)[C@H]21 39139092 QGNSSYLCRORADW-RKDXNWHRSA-N 179.219 1.917 0 30 ADAC NNc1cc(Cl)nnc1Cl 39247097 FPYLIKWAFORVLP-UHFFFAOYSA-N 179.010 1.069 0 30 ADAC C[C@@H](N)Cc1ccc2c(c1)CCN2C 50285862 SYCDSWDMHFEYPC-SECBINFHSA-N 190.290 1.569 0 30 ADAC Cc1cccc(C)c1[C@@H](O)C(=O)O 76163309 XXJTUGFHYVMYMM-SECBINFHSA-N 180.203 1.421 0 30 ADAC C[C@H]1NCC[C@H]1C(F)(F)F 98210109 QQXQZXDBICHVKM-RFZPGFLSSA-N 153.147 1.547 0 30 ADAC Cc1cccc2c1CNCCO2 107120232 VLBUBFJVZRQFSA-UHFFFAOYSA-N 163.220 1.477 0 30 ADAC COC(=O)c1cc(F)c2c(c1)CCO2 260131239 QNZIOWIPQAQJJI-UHFFFAOYSA-N 196.177 1.547 0 30 ADAC Cc1sc(N)nc1[C@@H](C)N 306683773 XMCJIOQLUUPDMU-GSVOUGTGSA-N 157.242 1.053 0 30 ADAC Cc1ccccc1N1CC[C@@H](CO)C1 11892753 KUAHZSNTKHCXPM-LLVKDONJSA-N 191.274 1.814 0 30 ADAC C[C@H](CCC(=O)c1ccoc1)C(=O)O 13375685 IVEUNBPJQOKPGL-SSDOTTSWSA-N 196.202 1.963 0 30 ADAC endogenous,in-man O=C1CCC[C@H]1Cc1ccccn1 31555430 ABDLQHOXOCLUSN-VIFPVBQESA-N 175.231 1.993 0 30 ADAC in-vitro C[C@@H](O)CC1CCC(O)CC1 39060120 IJIFCRNAFSHYJH-AFPNSQJFSA-N 158.241 1.308 0 30 ADAC CNC(=O)[C@@H]1Cc2ccccc21 39065621 LSEMRZAQFDCQMN-SECBINFHSA-N 161.204 1.072 0 30 ADAC CC(C)CN1C(=O)[C@H]2C=C[C@@H]21 39080250 PEGKPXVCUUNENU-YUMQZZPRSA-N 151.209 1.039 0 30 ADAC CCc1ncnc2[nH]c(=S)[nH]c12 39132967 ZOGXCRAHZPSMRC-UHFFFAOYSA-N 180.236 1.578 0 30 ADAC COC(=O)CC[C@H]1CCCC[C@@H]1O 39220414 SKJIMYBTUMTICC-BDAKNGLRSA-N 186.251 1.491 0 30 ADAC CC1(C)COCC(C)(C)C1=O 39424366 DZOZPISGPMTMLM-UHFFFAOYSA-N 156.225 1.638 0 30 ADAC Cn1cc(C[C@H]2CCC[C@H]2N)cn1 50540707 WERXRFFPCPVLLV-NXEZZACHSA-N 179.267 1.090 0 30 ADAC Cc1ccc(C2(CN)CCC2)nc1 82869207 SPYTXEWBBXUBPN-UHFFFAOYSA-N 176.263 1.770 0 30 ADAC OCC(F)(F)c1nccs1 97048981 YINZJJKGXUXWNJ-UHFFFAOYSA-N 165.164 1.227 0 30 ADAC in-vitro C[C@H](N)Cc1ccc2c(c1)C[C@H](C)O2 107353515 YHGHOTMHEKKYDI-IUCAKERBSA-N 191.274 1.900 0 30 ADAC CC[C@@]1(C)OC(=O)[C@H]1C(C)C 205065370 QIRPYKMXZBGCFD-VXNVDRBHSA-N 156.225 1.984 0 30 ADAC NCC1CC(C2CC2)C1 215792109 YLFOJIKZACJCPH-UHFFFAOYSA-N 125.215 1.381 0 30 ADAC C[C@@H](O)Cn1cc2ccccc2n1 2265385136 GLXLMUDMINWGFS-MRVPVSSYSA-N 176.219 1.417 0 30 ADAC C[C@@](O)(CC(=O)O)C1CCCCC1 1842974 MFERNRNDCJFIAS-SNVBAGLBSA-N 186.251 1.792 0 30 ADAC in-man C1=C(c2ccccn2)CCNC1 19811349 IVRPDZRVHKIBBG-UHFFFAOYSA-N 160.220 1.458 0 30 ADAC in-vivo CN(C)Cc1ccc(N)c(C(=O)O)c1 39083969 JURUFHHOBMXFNJ-UHFFFAOYSA-N 194.234 1.029 0 30 ADAC NCC12CCC(CC1)N=N2 39095577 BOMSDKXTRYFOBE-UHFFFAOYSA-N 139.202 1.092 0 30 ADAC Cc1ccc([C@H]2CNC(=O)O2)cc1 41199743 SLONLHBEPYBEJX-SECBINFHSA-N 177.203 1.776 0 30 ADAC C[C@@H](CN)c1nc2ccccc2o1 54334919 FYGVUVGJGNEHCM-ZETCQYMHSA-N 176.219 1.890 0 30 ADAC O=C1CC[C@H]2CCCN[C@H]2C1 75540290 LGGHILDVIWBNJZ-APPZFPTMSA-N 153.225 1.108 0 30 ADAC Nc1ncccc1-c1ccccn1 75561029 SNUBIAATHADXFP-UHFFFAOYSA-N 171.203 1.726 0 30 ADAC OCc1ncoc1C1CCC1 85942573 GVZSGLRTLJXRMS-UHFFFAOYSA-N 153.181 1.434 0 30 ADAC COC(=O)c1coc([C@H](C)O)c1 98095361 ZGQVJSKZLNUNHL-YFKPBYRVSA-N 170.164 1.120 0 30 ADAC in-vitro CC1(C)C=C[C@@H](N)CC1 104645913 ZOIFHWVXOKUKEE-SSDOTTSWSA-N 125.215 1.690 0 30 ADAC O=C(O)[C@H]1CC[C@H](OC(F)F)C1 219565746 GOXRNYGEOBRHIS-WHFBIAKZSA-N 180.150 1.479 0 30 ADAC O=C(O)c1cccc2c1C(=O)CCN2 223683281 LPWBLDPEQCXHBN-UHFFFAOYSA-N 191.186 1.383 0 30 ADAC Nc1ncnc(N2CCCC2)c1Cl 227840500 DHWABFOYIRULEY-UHFFFAOYSA-N 198.657 1.312 0 30 ADAC in-vitro Nc1cccc(C(F)F)c1C(=O)O 306354652 RFMIZOMSKFBCOU-UHFFFAOYSA-N 187.145 1.905 0 30 ADAC Cc1nc2ccc(F)c(CN)c2[nH]1 584881546 KWJYVYUFDSTRCJ-UHFFFAOYSA-N 179.198 1.469 0 30 ADAC C=C1NC(=O)c2cc(F)c(F)cc21 2265364125 CPENXTUMUGZJIM-UHFFFAOYSA-N 181.141 1.679 0 30 ADAC FC1(F)CN[C@H]1C1CC1 2265385029 QNQCTEQIGHTSLI-YFKPBYRVSA-N 133.141 1.004 0 30 ADAC COC(=O)[C@@H]1C(O)=C(C)C(=O)C[C@H]1C 402288 GRUZVKBJCPADAL-XRGYYRRGSA-N 198.218 1.217 0 30 ADAC O[C@@H]1C=COc2ccccc21 20979057 DSQNVVJBWVVVNO-MRVPVSSYSA-N 148.161 1.626 0 30 ADAC CC(C)=C(Br)CO 32183841 MGCRAWYWIQETDF-UHFFFAOYSA-N 165.030 1.668 0 30 ADAC CCOC(=O)c1cnsc1 34060518 VHXMJBAGIWBTQO-UHFFFAOYSA-N 157.194 1.320 0 30 ADAC CCCOC1CCC(N)CC1 39089357 MZUBANKASMUHHF-UHFFFAOYSA-N 157.257 1.683 0 30 ADAC COc1ccc(C)c([C@@H](O)[C@H](C)N)c1 39090567 ZQDLHFYTUCDFQM-KWQFWETISA-N 195.262 1.384 0 30 ADAC CC12CNCC(C)(C1)C2 39095769 WACADVNFKQVOQM-UHFFFAOYSA-N 125.215 1.396 0 30 ADAC CC(=O)N(c1ccccc1)C1CNC1 39126073 ZJGRTHWNUTUWEN-UHFFFAOYSA-N 190.246 1.011 0 30 ADAC CNC[C@@H](C)OC(C)(C)C 52629551 FEBTYIUNADBTRK-SSDOTTSWSA-N 145.246 1.409 0 30 ADAC Cc1c[nH]nc1C1CC1 77984906 GAIQMHKWAAELJX-UHFFFAOYSA-N 122.171 1.596 0 30 ADAC NC(=S)c1ccccc1S 83339989 NFNHDFQMNJBYIG-UHFFFAOYSA-N 169.274 1.610 0 30 ADAC COc1cccc(C)c1CN 107493833 BHFDOJTUMKKPAN-UHFFFAOYSA-N 151.209 1.462 0 30 ADAC C=C1CC[C@@H](C(=O)OC)[C@@H]1C 142663083 UTBPRCUMAFZJJQ-HTQZYQBOSA-N 154.209 1.762 0 30 ADAC C[C@@H]1CCOCCC1=O 149184025 PTIXGRVDLAHDQN-ZCFIWIBFSA-N 128.171 1.002 0 30 ADAC C[C@@H](O)[C@H]1Cc2ccccc2CN1 218892140 AWXQGNNJUXZPRU-LDYMZIIASA-N 177.247 1.082 0 30 ADAC COC1(c2ccccc2)CC(=O)C1 2265385249 WIYOUXRHQBFHBY-UHFFFAOYSA-N 176.215 1.891 0 30 ADAC CC(C)(C)OC(=O)O 2560456 XKXIQBVKMABYQJ-UHFFFAOYSA-N 118.132 1.480 0 30 ADAC in-vitro CC(C)(C)N1CCC[C@H](O)C1 3117666 PUSZUQOFRUZHGB-QMMMGPOBSA-N 157.257 1.242 0 30 ADAC CC(C)[C@H]1CC(=O)CS1 32188469 ZMMJGZLCIJRYDL-SSDOTTSWSA-N 144.239 1.717 0 30 ADAC in-vitro Cc1ccc2c(c1)[C@@H](O)OC2=O 34496446 AFZXLLRTYQQFRL-VIFPVBQESA-N 164.160 1.156 0 30 ADAC CCc1ncc(CN)s1 37923633 VVGHFFICVOVLNB-UHFFFAOYSA-N 142.227 1.164 0 30 ADAC in-vitro N[C@@H]1CCC[C@H]1[C@@H]1CCCO1 39111704 GBKSOGYFZFKRNV-HLTSFMKQSA-N 155.241 1.293 0 30 ADAC NNc1nc2cc(F)ccc2s1 39116903 FDQUCJWEBNCOHJ-UHFFFAOYSA-N 183.211 1.721 0 30 ADAC CC[C@H]1C[C@@H](C(=O)O)CCC1=O 39338661 XWFREUXCTOSAMT-BQBZGAKWSA-N 170.208 1.466 0 30 ADAC Nc1ncc2ccc3[nH]ccc3c2n1 90602255 WPRMHAIXFSDMKI-UHFFFAOYSA-N 184.202 1.693 0 30 ADAC CC(C)n1ncc2c1[C@@H](N)CCC2 95829398 XFLWPCIOEPSIQB-VIFPVBQESA-N 179.267 1.800 0 30 ADAC in-vitro NC[C@@H]1CCC[C@H]2C[C@@H]21 107155926 LNDVUBMELRVYOP-FXQIFTODSA-N 125.215 1.381 0 30 ADAC CONC[C@H]1CCC[C@@H](C)C1 133010693 DSLUTXRJUCVRJH-BDAKNGLRSA-N 157.257 1.964 0 30 ADAC OCc1cnn(C2CCC2)c1 585140220 DCGDZNFLGKXDRW-UHFFFAOYSA-N 152.197 1.100 0 30 ADAC NC1CC[C@@H]2C[C@H]2CC1 616568792 MSEYJZSHQKZRCS-RNFRBKRXSA-N 125.215 1.524 0 30 ADAC Cc1nccn1Cc1ccccn1 5710 CTUICISGLKIJLG-UHFFFAOYSA-N 173.219 1.635 0 30 ADAC investigational CC(=O)OCN(N=O)c1ccccc1 5161464 CSCFSVBKSFKSMX-UHFFFAOYSA-N 194.190 1.695 0 30 ADAC CCCc1nc(SC)[nH]c(=O)c1C 13468375 CSVQAHKYLYOGDX-UHFFFAOYSA-N 198.291 1.753 0 30 ADAC COc1cccc([C@H](O)[C@H](C)N)c1 20216899 HOJIHHPPMQUYQV-OIBJUYFYSA-N 181.235 1.076 0 30 ADAC CC(C)Cc1nsc(N)n1 36753223 AUJXTNPXLGSBDK-UHFFFAOYSA-N 157.242 1.319 0 30 ADAC in-vitro CCC[C@H](O)COC[C@H](O)CCC 38643347 MWYYZQGERICSFY-AOOOYVTPSA-N 190.283 1.325 0 30 ADAC Cc1ccc(-c2c[nH]c(=O)[nH]2)cc1 42750036 HBEVUGPNPGMXSM-UHFFFAOYSA-N 174.203 1.678 0 30 ADAC O=C(O)/C=C/COCC(F)(F)F 51858568 XBCXDFMOATWTEM-OWOJBTEDSA-N 184.113 1.206 0 30 ADAC N[C@@H](C1CCC1)[C@@H]1CCOC1 83121423 BLSQVGUJHULDJR-BDAKNGLRSA-N 155.241 1.150 0 30 ADAC in-vitro C[C@H]1CCc2nc(C(=O)O)sc2C1 86518004 VJIZTQIGQBCWCE-YFKPBYRVSA-N 197.259 1.966 0 30 ADAC C1=[N+]2Cn3cccc3N=C2C[CH-]1 90751046 NDAGNUFILQQAMJ-UHFFFAOYSA-N 159.192 1.180 0 30 ADAC COc1ccc2c(=O)o[nH]c2c1 104464861 VDLJSWIMBAEIDS-UHFFFAOYSA-N 165.148 1.130 0 30 ADAC O=C(O)[C@H]1CCc2cnccc21 107401246 SQCDLVKKSCAPBR-QMMMGPOBSA-N 163.176 1.196 0 30 ADAC CN1C[C@H]2[C@H]3CC[C@@H](C1)[C@H]32 263589581 NGRFQLAXUCEPJX-UYXSQOIJSA-N 137.226 1.204 0 30 ADAC BrC=C1COC1 606243589 LAUABHURZPBTTQ-UHFFFAOYSA-N 148.987 1.295 0 30 ADAC COC(=O)C1(C[C@H]2CO2)CCCC1 669372750 YIXKXQOWANRXTJ-QMMMGPOBSA-N 184.235 1.509 0 30 ADAC C#C[C@H](C1CC1)N1CCCC1 19047797 BMJQTADZZRLKDA-SNVBAGLBSA-N 149.237 1.494 0 30 ADAC CCCC(=O)N1C(=O)OC[C@@H]1C(C)C 22061637 ROUBSHUEYGPLRH-MRVPVSSYSA-N 199.250 1.790 0 30 ADAC in-vitro CCC(C)(C)COC(N)=O 31622968 FPAGVRGNEOLJQY-UHFFFAOYSA-N 145.202 1.518 0 30 ADAC Cc1cc(CCC(=O)O)ccc1O 34561764 ZPAIMGRPEHRDLH-UHFFFAOYSA-N 180.203 1.718 0 30 ADAC in-vitro C[C@H](O)c1c(F)cccc1N(C)C 35631450 XLBZSKYJGLKEMI-ZETCQYMHSA-N 183.226 1.945 0 30 ADAC in-vitro N[C@H]1CCCN(c2cncc(F)c2)C1 43470589 WSZIGMGJVSPHRS-VIFPVBQESA-N 195.241 1.148 0 30 ADAC CN[C@H](C)Cn1ncc2ccccc21 50524895 SGBYSTSKRIYIAA-SECBINFHSA-N 189.262 1.644 0 30 ADAC Cc1ncccc1C1(C(=O)O)CC1 83272630 UOAJEUGOLYVXNF-UHFFFAOYSA-N 177.203 1.506 0 30 ADAC Cc1nn(C)cc1S 85017626 PCMAKZGXJGTHGG-UHFFFAOYSA-N 128.200 1.017 0 30 ADAC CC(=O)c1cc(Cl)ncc1O 95642457 KOKAZIDUFAUFQC-UHFFFAOYSA-N 171.583 1.643 0 30 ADAC CO[C@H](C)CCOC(=O)C(C)C 1711236 IBGVCUQZCCGGCH-MRVPVSSYSA-N 174.240 1.611 0 30 ADAC CCCC[C@H](O)[C@@H]1CCCC1=O 5821895 DYVAUIYAEICDNS-IUCAKERBSA-N 170.252 1.907 0 30 ADAC C[C@@H]1CN[C@H](c2ccncc2)C1 6571207 RYPDHVSZAVJLCT-WPRPVWTQSA-N 162.236 1.752 0 30 ADAC Cc1nc2c(nc1C)CCC2 13460359 AIKNQWWUQFXNAZ-UHFFFAOYSA-N 148.209 1.582 0 30 ADAC endogenous,in-man CN1CC(C)(C)CN(C)C1=O 33506144 OTEZPAVCBPPFLU-UHFFFAOYSA-N 156.229 1.010 0 30 ADAC CCc1cc(C)[n+]([O-])c(C)c1 39059277 LUWRQSKRERYXNM-UHFFFAOYSA-N 151.209 1.499 0 30 ADAC Cc1ccc(F)nc1F 39116735 DUKUTTINODXDJP-UHFFFAOYSA-N 129.109 1.668 0 30 ADAC COc1c(C)cccc1CN 82631793 KUEZWFCAMNEDNK-UHFFFAOYSA-N 151.209 1.462 0 30 ADAC in-vitro CC1(C)CC[C@@H](NN)C1 87772721 XTEHUBPZFBXEIK-ZCFIWIBFSA-N 128.219 1.028 0 30 ADAC CCO[C@H]1CCCC1=O 98095810 UVPDFYNNAVDCJM-ZETCQYMHSA-N 128.171 1.145 0 30 ADAC in-vitro CC(=O)[C@H]1C[C@@](C)(Cl)C1 100080872 HWZHEWLCCZGBCR-LJGSYFOKSA-N 146.617 1.983 0 30 ADAC COC(=O)C[C@H]1CCC[C@@H](OC)C1 113611698 FSYVTIKHPHNOLA-DTWKUNHWSA-N 186.251 1.755 0 30 ADAC C1COC[C@H](OC[C@H]2CCCO2)C1 206547820 BVWNCQLYAXWONP-NXEZZACHSA-N 186.251 1.361 0 30 ADAC O=C(O)[C@@]1(CC2CC2)CCCO1 307468364 MRZAHQHLXGCACM-VIFPVBQESA-N 170.208 1.420 0 30 ADAC C[C@H]1C[C@H](N)C[C@@H](C)S1 498035865 PAKDOEPDYORFOB-KVSKUHBBSA-N 145.271 1.618 0 30 ADAC C[C@H]([C@@H](F)C(=O)O)C(F)(F)F 575471657 KNYZBANUFNXXRD-PWNYCUMCSA-N 174.093 1.608 0 30 ADAC COc1cc2c(cc1F)CC[C@@H](N)C2 3805643 IBKFUXWWLSUFNY-SECBINFHSA-N 195.237 1.650 0 30 ADAC CCc1nc(C)oc1C 5956077 YZZBROGKUWYQOL-UHFFFAOYSA-N 125.171 1.854 0 30 ADAC endogenous,in-man C[C@H]1C[C@@H](C(N)=O)CC[C@H]1C 38433820 FXZROTIJYBRGMJ-CSMHCCOUSA-N 155.241 1.544 0 30 ADAC Cc1cc(C)c(CO)c(F)c1 39088581 NFEMQPHLTXHHBH-UHFFFAOYSA-N 154.184 1.935 0 30 ADAC in-vitro COc1ccc([C@@H](OC)[C@H](C)N)cc1 39090530 WHPCVJVNMYMZAG-KWQFWETISA-N 195.262 1.730 0 30 ADAC in-vitro O=C(Nc1n[nH]c2c1CCC2)C1CC1 39112140 CJWCVOOARDKHBR-UHFFFAOYSA-N 191.234 1.247 0 30 ADAC CCOC(=O)N1CCC(C)=N1 39134081 FANCINKKNDGZLD-UHFFFAOYSA-N 156.185 1.225 0 30 ADAC CC(C)[C@H](C(=O)O)c1cnn(C)c1 52248340 PFVLKGPPGGIGPZ-QMMMGPOBSA-N 182.223 1.244 0 30 ADAC Cc1ccc([C@H](O)[C@@H](C)N)cc1F 82503304 SXHXFWADRLGSOU-GMSGAONNSA-N 183.226 1.515 0 30 ADAC CO[C@H]1CCCC(C)(C)[C@@H]1N 86843436 CMAXLAQPCZHYRB-JGVFFNPUSA-N 157.257 1.539 0 30 ADAC NC1CCC(C(F)F)CC1 95348241 FHINUUZVNPBBSO-UHFFFAOYSA-N 149.184 1.769 0 30 ADAC Oc1cn2ccccc2c1O 200915482 HKXWGOSCULCACG-UHFFFAOYSA-N 149.149 1.351 0 30 ADAC COC(=O)[C@H]1CCCC[C@H](N)C1 215467548 UWMPYVMDOPGUHO-YUMQZZPRSA-N 171.240 1.067 0 30 ADAC CSC1CC(C(=O)O)C1 259291431 MSMUSHKIOZLLGD-UHFFFAOYSA-N 146.211 1.213 0 30 ADAC CCOC(=O)[C@](C)(N)c1ccccc1 33685246 INIZIUDFZIBLPT-LLVKDONJSA-N 193.246 1.424 0 30 ADAC O=C(CCC(=O)C1CC1)C1CC1 34406344 RKSCQZRJWVRECY-UHFFFAOYSA-N 166.220 1.725 0 30 ADAC CC(=O)Nc1ccsc1F 34478960 MRYQMGPNDAOTMT-UHFFFAOYSA-N 159.185 1.846 0 30 ADAC F[C@@H]1OC(F)(F)C1(F)F 38292447 CDCFTPZUBKXYSB-PVQJCKRUSA-N 148.030 1.540 0 30 ADAC CC(C)(C)OC(=O)[C@@]1(C)CCNC1 62920009 BFADEDYJKXBUPD-JTQLQIEISA-N 185.267 1.328 0 30 ADAC CC(C)[C@@H](O)c1ccccc1N 75853419 WBTAGTVNDPLRSJ-SNVBAGLBSA-N 165.236 1.958 0 30 ADAC in-vitro CCCCC1=NC=CN(N)C1 104456771 NJOLLAVTQJZYCZ-UHFFFAOYSA-N 153.229 1.278 0 30 ADAC O=C1CN[C@H]2CCCC[C@H]2C1 148400461 DQGKLGLVTJAOTF-CBAPKCEASA-N 153.225 1.108 0 30 ADAC OC[C@@H]1CC[C@@H]2COCC[C@@H]2C1 306697246 YYSSIFYEVGGSSO-OPRDCNLKSA-N 170.252 1.432 0 30 ADAC CCC[C@@H](CC(=O)OC)OC(C)=O 5648690 ODICPWSNEYHYSJ-QMMMGPOBSA-N 188.223 1.281 0 30 ADAC CN(C)[C@@H](CCN)c1ccccc1 11762380 ZXSNXBIFMBANFQ-NSHDSACASA-N 178.279 1.638 0 30 ADAC in-vitro COc1cccc2c(NN)ccnc12 32099469 ITOQFRYFITVFLP-UHFFFAOYSA-N 189.218 1.529 0 30 ADAC CC1=N[C@H](C)CC1 32252433 HJDUCMRBFKTGNO-RXMQYKEDSA-N 97.161 1.630 0 30 ADAC O[C@@H]1CCC[C@H]2C=CC=C[C@@H]21 39059174 VFCHMBGAWCUDFR-KXUCPTDWSA-N 150.221 1.890 0 30 ADAC CCC(O)(C1CC1)C1CC1 44713463 HNYGTVORZJCAIQ-UHFFFAOYSA-N 140.226 1.948 0 30 ADAC in-vitro CC(C)(N)C1CCSCC1 82405398 ZYGNKKDINRZICB-UHFFFAOYSA-N 159.298 1.867 0 30 ADAC O=C(O)CC1(c2ccccc2)COC1 95627294 QCWTYUBXVHMZLA-UHFFFAOYSA-N 192.214 1.429 0 30 ADAC CC(C)(O)c1ccc2c(c1)CCO2 95931565 HVMRGSYGMYWIEK-UHFFFAOYSA-N 178.231 1.849 0 30 ADAC CC1(C)OCC[C@H]2C=C(O)N21 100206945 CLHFQOPRTPVOAB-LURJTMIESA-N 155.197 1.226 0 30 ADAC CC(=O)OC1=CN[C@H]2C=CC=C[C@H]12 100242036 DICBQEWGBMWJME-IUCAKERBSA-N 177.203 1.105 0 30 ADAC CCO[C@H](O)Cc1ccccc1 115956059 BIAIRQIXOFYRHV-JTQLQIEISA-N 166.220 1.584 0 30 ADAC OC1CC(C2CCC2)C1 145059090 RYUKXWYBSSRIDG-UHFFFAOYSA-N 126.199 1.557 0 30 ADAC CP(CCC(=O)O)CCC(=O)O 196609565 AXQINQNZPZQNSB-UHFFFAOYSA-N 192.151 1.048 0 30 ADAC C1=C[C@H]2CCCN2C1 5600296 CSNWPSHAZNPDBA-ZETCQYMHSA-N 109.172 1.021 0 30 ADAC CCCc1nsc(NC)n1 32157643 IGSMTEZUEZWSRZ-UHFFFAOYSA-N 157.242 1.532 0 30 ADAC Fc1c(F)c(F)n(F)c1F 39088714 IIADXFVABBDHRN-UHFFFAOYSA-N 157.041 1.777 0 30 ADAC Clc1cncc2nccnc12 44137924 PVQMPGJOPFGPJW-UHFFFAOYSA-N 165.583 1.678 0 30 ADAC Cn1ncc(Cl)c1Br 75842678 HXANFFNOZDWOAR-UHFFFAOYSA-N 195.447 1.836 0 30 ADAC Cn1nc(C(C)(C)N)c2ccccc21 82881815 DDPYIBKNGOPFTR-UHFFFAOYSA-N 189.262 1.767 0 30 ADAC OCc1ccc2c(c1F)CCC2 257917718 BUALKVLUMRSMJV-UHFFFAOYSA-N 166.195 1.807 0 30 ADAC COC1=CC(=O)O[C@H]1c1ccccc1 32217889 SJNQQDMIMLRHNN-NSHDSACASA-N 190.198 1.815 0 30 ADAC C[C@@H]1CC(=O)C[C@@H](C)S1 34154126 UBRRNGQYQFJNIG-PHDIDXHHSA-N 144.239 1.860 0 30 ADAC CC(C)[C@H]1CC[C@H](CO)CC1=O 39104403 RBXRHMLPBUCXEL-DTWKUNHWSA-N 170.252 1.620 0 30 ADAC CCCCN(CCCCO)C(C)=O 39126410 CNTGTTHYTDCDRJ-UHFFFAOYSA-N 187.283 1.408 0 30 ADAC CN(O)C(=O)OCc1ccccc1 80342790 ZXDUNEUTUIGNMC-UHFFFAOYSA-N 181.191 1.644 0 30 ADAC N[C@H]([C@H]1CCCOC1)C(F)(F)F 82670881 YXTAPHVTDKXUOJ-NTSWFWBYSA-N 183.173 1.303 0 30 ADAC Cc1cc([C@@H]2CCCCN2)n[nH]1 82851684 WUFGHXZSFKTJCL-QMMMGPOBSA-N 165.240 1.533 0 30 ADAC COC(CC1CC1)(OC)OC 87583367 SDSFNLBSWUEZQA-UHFFFAOYSA-N 160.213 1.380 0 30 ADAC COc1cc2c(cc1Cl)C(=O)NC2 89211375 CGDQYGVAVAROKY-UHFFFAOYSA-N 197.621 1.592 0 30 ADAC CC(C)(CN)c1ccc(Cl)cn1 98179629 SWBDTZZWHNPTRI-UHFFFAOYSA-N 184.670 1.971 0 30 ADAC FC(F)Oc1ccc(Cl)nn1 114350975 TVCUIKGHEJKMFP-UHFFFAOYSA-N 180.541 1.731 0 30 ADAC in-vitro C[C@@H]1CN(Cl)[C@H](C)CN1Cl 220638635 IVRLPPGKJJZQJZ-PHDIDXHHSA-N 183.082 1.689 0 30 ADAC O=C1[C@@H]2[C@H]3C[C@@H]4[C@@H]2C(F)(F)[C@@H]2[C@H]1[C@H]3[C@@H]42 252428422 CYHPNDXJYYGKOV-LHCOWADCSA-N 196.196 1.579 0 30 ADAC CON(C)C(=O)[C@H]1CC[C@H](C)CC1 306905196 WIWTTWJLHKRXQH-KYZUINATSA-N 185.267 1.833 0 30 ADAC NCC[C@@H](NC1CC1)C(F)(F)F 669371689 QBXFMBNLKXDUOV-ZCFIWIBFSA-N 182.189 1.018 0 30 ADAC CC(C)(C)O[C@H]1CNC[C@H](F)C1 2265384613 AHSKJKSPFWUBFO-HTQZYQBOSA-N 175.247 1.502 0 30 ADAC CC(C)(O)[C@H]1CC[C@]2(C)O[C@@H]2C1 31334378 HSMACHQZLSQBIN-XKSSXDPKSA-N 170.252 1.715 0 30 ADAC CNc1ccc(OCCN(C)C)cc1 31978457 DNRWVLXLPYRQNN-UHFFFAOYSA-N 194.278 1.669 0 30 ADAC O=C(O)[C@@H]1CN[C@H]2CCCC[C@H]2C1 34253853 QTEVAKSTUJYKSC-CIUDSAMLSA-N 183.251 1.239 0 30 ADAC C[C@H](CN)C(C)(C)C 37245720 CGXTZRLPKKSQOC-ZCFIWIBFSA-N 115.220 1.627 0 30 ADAC in-vitro COC(=O)c1ccc(F)c(C)c1N 43321423 KQAJSIFCOAYAIE-UHFFFAOYSA-N 183.182 1.503 0 30 ADAC in-vitro O=C(O)c1c[nH]c2ccnc(Cl)c12 44713147 XWYIXCSBGZIAFI-UHFFFAOYSA-N 196.593 1.915 0 30 ADAC CC[C@H](N)Cn1ncc2ccccc21 50525038 JPOFTKMFIIRAEO-JTQLQIEISA-N 189.262 1.774 0 30 ADAC CNC[C@@](C)(O)C1CCCCC1 55027458 AFCKJZAXNWHMRT-SNVBAGLBSA-N 171.284 1.537 0 30 ADAC Cc1cccc([C@H]2CCNC2)n1 82404753 ILHRQFYTUQOQLS-VIFPVBQESA-N 162.236 1.467 0 30 ADAC CC(C)c1nc(Cl)cc(=O)[nH]1 87908438 SYFHLNPUIWQMTB-UHFFFAOYSA-N 172.615 1.547 0 30 ADAC CCC/C=C/N1CCOCC1 100096887 WOXMXYYZKGMTFP-SNAWJCMRSA-N 155.241 1.632 0 30 ADAC CNCC1(C(F)(F)F)CC1 107325820 WYHVHRVBOZARPO-UHFFFAOYSA-N 153.147 1.548 0 30 ADAC O=[S@]1CCOc2ccccc21 113410235 XIFJEYCKXWEVAN-LLVKDONJSA-N 168.217 1.187 0 30 ADAC Nc1nc2c(s1)CCCN2 211970877 UVZMTQYGIUQNQZ-UHFFFAOYSA-N 155.226 1.083 0 30 ADAC Nc1ccn(C2CCSCC2)n1 213090067 LHGYKPZLUPKCKU-UHFFFAOYSA-N 183.280 1.533 0 30 ADAC COC[C@H](CN)OCc1ccccc1 232410418 AAAQHIQBTKXUKJ-NSHDSACASA-N 195.262 1.177 0 30 ADAC CC1(OCC(=O)O)CCCC1 238176972 PPWLIAZTSQSCIY-UHFFFAOYSA-N 158.197 1.420 0 30 ADAC C[C@]1(CN)OCCc2ccccc21 584880196 IRCNHRUFYOZNBH-LLVKDONJSA-N 177.247 1.433 0 30 ADAC Oc1nc(Cl)nn2ccc(F)c12 606303096 DHKCPWOLBDHNSU-UHFFFAOYSA-N 187.561 1.227 0 30 ADAC CN(C)C1(C)CCC(=O)CC1 669371727 VNXDTSMGFUPUGL-UHFFFAOYSA-N 155.241 1.450 0 30 ADAC c1ccc2c(C3=NCCO3)c[nH]c2c1 172719 QICKCSNPIWUMDS-UHFFFAOYSA-N 186.214 1.945 0 30 ADAC CC(CCCCN)CCCCN 5761700 MBRGOFWKNLPACT-UHFFFAOYSA-N 172.316 1.881 0 30 ADAC O[C@@H]1CCc2c(F)cccc21 19727087 ORUNCRYHQOWNDO-SECBINFHSA-N 152.168 1.805 0 30 ADAC in-vitro CON(Oc1ccccc1)C(C)=O 39125833 ZNAVSGLAEHSFCS-UHFFFAOYSA-N 181.191 1.390 0 30 ADAC CCN[C@H](C)C(=O)OC(C)(C)C 82784042 MTHSMXGRVYJXND-SSDOTTSWSA-N 173.256 1.326 0 30 ADAC Cc1cnc(Cl)n1C 118600611 ZZYICRCDLICFHF-UHFFFAOYSA-N 130.578 1.382 0 30 ADAC C[C@@H]1CCCN[C@H]1C(=O)OC(C)(C)C 235297443 MWMHFSGRPVHGQT-RKDXNWHRSA-N 199.294 1.716 0 30 ADAC CC[C@]1(C)CC[C@H](CN)O1 307234431 DVUGBMIYXKFNQP-HTQZYQBOSA-N 143.230 1.293 0 30 ADAC C[C@@H]1Cc2ccnn2C1 669370765 LRDQMNHYYHKGTO-ZCFIWIBFSA-N 122.171 1.075 0 30 ADAC CCC(C)(C)[C@H](OC)C(=O)O 17576242 NDURMHNPTWBLGM-ZCFIWIBFSA-N 160.213 1.522 0 30 ADAC C[C@H](O)[C@@H](C)OCC(C)(C)C 32218695 BUDPZWULIDBRBH-JGVFFNPUSA-N 160.257 1.818 0 30 ADAC O=C1c2ccccc2CC[C@H]1O 34599148 XDUUTEAXCHORFJ-SECBINFHSA-N 162.188 1.176 0 30 ADAC CCc1nc(N)cs1 40539054 QSZHLBRNCOEGDC-UHFFFAOYSA-N 128.200 1.288 0 30 ADAC C[C@H](N)[C@@H](c1ccccc1)N(C)C 42900854 LMTBPLOIFJDYEV-ONGXEEELSA-N 178.279 1.637 0 30 ADAC in-vitro CC(=O)c1cc2n(n1)CCCC2 83269624 XVSMJKPTSVSBAS-UHFFFAOYSA-N 164.208 1.422 0 30 ADAC CC1CC(=O)C(C)(C)C(=O)C1 197129702 LHRYQHPZLUBSEV-UHFFFAOYSA-N 154.209 1.581 0 30 ADAC CC=C=C(C)C1(C)OCCO1 205003145 PNSIOJKIZLZEHD-UHFFFAOYSA-N 154.209 1.871 0 30 ADAC COC(=O)[C@@]1(C)C[C@H]2CC[C@H]1C2 256196633 AINYFZUYWPYGJW-NRPADANISA-N 168.236 1.986 0 30 ADAC COC(=O)c1c(C)cnc(C)c1O 259862957 SOYYXHBKYSJKDY-UHFFFAOYSA-N 181.191 1.191 0 30 ADAC N[C@H]1C[C@@]1(F)c1ccccc1 13559955 UJTQURLMCYMANH-DTWKUNHWSA-N 151.184 1.582 0 30 ADAC in-vivo NC(=S)NC1CCCCCCC1 20586246 RWTUIVXJWXJSIK-UHFFFAOYSA-N 186.324 1.933 0 30 ADAC CC/C=C\CCOC 33840600 KUPODEXLSGEWFR-PLNGDYQASA-N 114.188 1.989 0 30 ADAC CCCNc1ccc(CN)cc1 50423096 SQFBJLJLNYEIJL-UHFFFAOYSA-N 164.252 1.967 0 30 ADAC in-vitro Cn1cc(C[C@H]2CCC[C@@H]2N)cn1 50540705 WERXRFFPCPVLLV-ZJUUUORDSA-N 179.267 1.090 0 30 ADAC OC[C@@H]1CC2CC1C2 257849411 RFGJEPXOGFSJBH-AHXFUIDQSA-N 112.172 1.025 0 30 ADAC N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(F)(F)F 606302224 BBMFHKQNUYFGNC-ZTYPAOSTSA-N 179.185 1.922 0 30 ADAC NC(=O)c1occ2ccccc12 225177 RYGOIQLUQMADBB-UHFFFAOYSA-N 161.160 1.532 0 30 ADAC Cc1cc(C)cc(OC[C@@H](O)CN)c1 8028834 OLZWOGIOHDAKHD-JTQLQIEISA-N 195.262 1.002 0 30 ADAC Fc1cncnc1C1CCNCC1 38580685 RWWBCERSQVBXBH-UHFFFAOYSA-N 181.214 1.083 0 30 ADAC NC(=O)C1=C[C@@]2(CC=CCC2)C1 39063546 QVIAOQRABJXQTQ-JTQLQIEISA-N 163.220 1.528 0 30 ADAC Fc1ccc2nnccc2c1 39088319 BGNVCGBQOGOPMX-UHFFFAOYSA-N 148.140 1.769 0 30 ADAC Clc1cc[nH]c1 39311253 UUUOHRSINXUJKX-UHFFFAOYSA-N 101.536 1.668 0 30 ADAC in-vitro FC(F)c1nc2ncccc2[nH]1 44264836 RMEDEHBNEURXJK-UHFFFAOYSA-N 169.134 1.896 0 30 ADAC C[C@H]1CCC[C@@H]1NCC(C)(C)O 70830071 GVVHVIPAFVOMMX-IUCAKERBSA-N 171.284 1.536 0 30 ADAC CC(C)[C@]1(C)CNCCO1 83471199 XIZVPQOSECRIRH-QMMMGPOBSA-N 143.230 1.021 0 30 ADAC O=C(O)[C@H]1OC2CCC1CC2 139643478 ZPXWXKWWKDVFBK-AHXFUIDQSA-N 156.181 1.029 0 30 ADAC O=C(O)C[C@@H]1CS[C@@H]2CCC[C@@H]12 2265385024 QLGRXASDUOWIHC-GJMOJQLCSA-N 186.276 1.993 0 30 ADAC C[C@@H]1C[C@H](C(=O)OC(C)(C)C)CCN1 6175736 HFBOJERZOWTWDR-RKDXNWHRSA-N 199.294 1.716 0 30 ADAC CCOC1(CN)CCCCC1 34572435 PMFKGJRWDWMQCH-UHFFFAOYSA-N 157.257 1.685 0 30 ADAC CC(C)(O)COc1ccccc1CN 37698948 GGGMYEXLQFCMJA-UHFFFAOYSA-N 195.262 1.295 0 30 ADAC CN1C(=O)CCc2c(N)cccc21 82868913 JQWIVBCJVMEXMT-UHFFFAOYSA-N 176.219 1.178 0 30 ADAC COc1ccn2ccnc2c1C(=O)O 89202635 AYKFTXZIWVTYQM-UHFFFAOYSA-N 192.174 1.041 0 30 ADAC Fc1ccccc1C1(F)CNC1 95347540 VPFGEHGRVYWWEK-UHFFFAOYSA-N 169.174 1.594 0 30 ADAC in-vitro O[C@@H](CF)c1ccc(F)cc1 95637027 NFVFMQCVLZOZOH-QMMMGPOBSA-N 158.147 1.829 0 30 ADAC C1=Nc2ccccc2C1 100075031 RKJUIXBNRJVNHR-UHFFFAOYSA-N 117.151 1.945 0 30 ADAC in-vitro O=C(O)[C@@H]1CCCC[C@@H](O)C1 107302167 KCWKIICOTHWYCL-RNFRBKRXSA-N 158.197 1.012 0 30 ADAC Cc1cc2cccnc2n1CCN 258237214 ZGMHSPNKDPKOEG-UHFFFAOYSA-N 175.235 1.303 0 30 ADAC Fc1cnc2c(c1)OCCN2 259361823 QDJDVDRNCYRMLN-UHFFFAOYSA-N 154.144 1.025 0 30 ADAC COCCOC(F)(F)C(F)F 1845747 XSEUCSPTQSHAQM-UHFFFAOYSA-N 176.109 1.507 0 30 ADAC CC=C=CC 2528315 PODAMDNJNMAKAZ-UHFFFAOYSA-N 68.119 1.738 0 30 ADAC CCO[C@@H]1CCC(=O)[C@H](F)[C@@H]1F 39128272 IOMFUKUZXXGOBA-GJMOJQLCSA-N 178.178 1.431 0 30 ADAC C1CC(CC2CNC2)CCO1 52175608 FIJZVMPMSOMGCE-UHFFFAOYSA-N 155.241 1.023 0 30 ADAC NC[C@H](CO)c1ccccc1Cl 59341711 GEOBVXBWIQAFSR-SSDOTTSWSA-N 185.654 1.375 0 30 ADAC in-vitro N[C@@H]1CCC[C@H](C(F)F)C1 95829020 VYZHFSHPTHUYEX-NTSWFWBYSA-N 149.184 1.769 0 30 ADAC OCc1cscc1F 108365429 XPLXMACAVAWAPA-UHFFFAOYSA-N 132.159 1.380 0 30 ADAC CC(F)(F)c1cc[nH]n1 116144537 RLJXKYYFKKQIOU-UHFFFAOYSA-N 132.113 1.521 0 30 ADAC CN(C)C[C@H]1CCCC(=O)C1 148907786 ODCYUMJMNPYNMG-QMMMGPOBSA-N 155.241 1.307 0 30 ADAC O=C(O)[C@H]1C[C@@H](c2ccccc2)O1 197280922 JNLVZJFVFCIJNZ-DTWKUNHWSA-N 178.187 1.601 0 30 ADAC CC(C)c1conc1CN 257875477 ZFKAERWVWFKELQ-UHFFFAOYSA-N 140.186 1.257 0 30 ADAC COC(=O)c1ccc2nc[nH]c2c1F 306916173 WNHUIFHCENVZBZ-UHFFFAOYSA-N 194.165 1.489 0 30 ADAC in-vitro CN[C@H]1Cc2ccccc2[C@@H]1C 575503496 RVQPELSRWBJIAN-KWQFWETISA-N 161.248 1.934 0 30 ADAC O=C1N[C@H](C2CC2)C[C@@H]1C1CC1 669371756 YGLNBDKMADGVIH-BDAKNGLRSA-N 165.236 1.311 0 30 ADAC CC(=O)C[C@H]1C[C@H](C)CCO1 5735724 LBOQZBRHNXPXIY-VXNVDRBHSA-N 156.225 1.781 0 30 ADAC Cn1cc(-c2c[nH]cc2C(=O)O)cn1 37245344 MCSYBSHTCWIUPD-UHFFFAOYSA-N 191.190 1.113 0 30 ADAC in-vitro COc1ccc2c(c1)N[C@H](CO)CC2 38301840 RKWYRSYHLXKGON-VIFPVBQESA-N 193.246 1.414 0 30 ADAC Cc1ccccc1[C@@H]([C@H](C)N)N(C)C 43033993 QVYNBHLPEFWUTQ-CMPLNLGQSA-N 192.306 1.945 0 30 ADAC in-vitro O=Cc1ssc1C=O 45793445 UNPWHNMJKVFYGM-UHFFFAOYSA-N 146.192 1.435 0 30 ADAC Cc1cn(C(C)(C)C(=O)O)cn1 82655518 OSBUMVWSXVOZSJ-UHFFFAOYSA-N 168.196 1.011 0 30 ADAC in-vitro NCCc1c[nH]c2cnc(Cl)cc12 82908404 PCYZBKKYEVFQAT-UHFFFAOYSA-N 195.653 1.718 0 30 ADAC C[C@]1(CN)CCO[C@@H]1C1CC1 95829734 METUSWSNAQNQDA-RKDXNWHRSA-N 155.241 1.150 0 30 ADAC in-vitro O=C1CC[C@H]2C=C[C@H]12 136159443 ZDHGLERNTORPEA-RITPCOANSA-N 108.140 1.152 0 30 ADAC NOCc1ccc(C(F)(F)F)nc1 238595239 DLXZOAIEYVNWSP-UHFFFAOYSA-N 192.140 1.491 0 30 ADAC CC(C)[C@@H]1[C@H](C)[C@H](N)[C@H](C)[C@@H](C)[C@H]1N 256081258 HBMMSKPAUGPKSV-KCUSNBPKSA-N 198.354 1.835 0 30 ADAC Cc1nc2c(Cl)nccc2n1C 6218992 NGHLQRPTXAGXAH-UHFFFAOYSA-N 181.626 1.930 0 30 ADAC CC/C=C\CCC(=O)O 15272614 KFXPOIKSDYRVKS-ARJAWSKDSA-N 128.171 1.817 0 30 ADAC endogenous,in-man Sc1nc(-c2cccnc2)no1 29339578 FYNBWTWYAPOXGP-UHFFFAOYSA-N 179.204 1.420 0 30 ADAC in-vitro Cc1nn(C(C)(C)C)c(C)c1N 35728324 YTLNMDVWNWUVOE-UHFFFAOYSA-N 167.256 1.837 0 30 ADAC in-vitro CCCOC(=O)C1(N)CCC(C)CC1 37025258 KWOKNDOVDNZCAG-UHFFFAOYSA-N 199.294 1.847 0 30 ADAC COc1cccc(C[C@@H](N)C2CC2)c1 38129404 ZPKBWZXQODCLMX-GFCCVEGCSA-N 191.274 1.975 0 30 ADAC in-vitro Cn1cc(C[C@@H]2CCC[C@H]2N)cn1 50540706 WERXRFFPCPVLLV-VHSXEESVSA-N 179.267 1.090 0 30 ADAC COCC1(CN)CCCCC1 62498472 KNPNIDPDGVXPCE-UHFFFAOYSA-N 157.257 1.542 0 30 ADAC in-vitro c1ncc([C@@H]2CCCCN2)cn1 62772344 VEDOGBLDKCMJKM-VIFPVBQESA-N 163.224 1.291 0 30 ADAC C[C@@H](N)[C@H]1Cc2ccccc21 78724726 DPONYGSKPPXYQJ-GMSGAONNSA-N 147.221 1.674 0 30 ADAC in-vitro OCc1ccn(C2CCCCC2)n1 82876286 KQMWPDYCGJIGJZ-UHFFFAOYSA-N 180.251 1.881 0 30 ADAC C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCCN2)C1 86501387 OTTRXXKJZPYVOE-RHYQMDGZSA-N 197.322 1.926 0 30 ADAC in-vitro S=c1cccc2n1CCN2 100050569 AQCIBZVDMBTRBI-UHFFFAOYSA-N 152.222 1.643 0 30 ADAC N[C@@H]1CC[C@@H]2C[C@@H]2C1 104637848 UFGBMEFPOGIKLC-FSDSQADBSA-N 111.188 1.134 0 30 ADAC c1c[nH]c(Sc2cn[nH]c2)n1 113677206 MQODEJMMYXIGAK-UHFFFAOYSA-N 166.209 1.284 0 30 ADAC COC(=O)[C@H](C)[Si](C)(C)C 195818943 CQHHIWHDTDRKMA-LURJTMIESA-N 160.289 1.888 0 30 ADAC O=Cc1ncc(C(F)F)[nH]1 213638008 AZBDOSLFZZVQPK-UHFFFAOYSA-N 146.096 1.160 0 30 ADAC CC(=O)[C@@H]1C[C@@H](C)[C@@H]1N1CCCC1 238416613 IQLSDZJGKWMPDI-MIMYLULJSA-N 181.279 1.696 0 30 ADAC N[C@@H]1CCC[C@H](CCCC(=O)O)C1 238589358 HZKRURWKFZCHEA-RKDXNWHRSA-N 185.267 1.759 0 30 ADAC C=CC(=O)OC/C=C/COC(=O)C=C 5192755 ZJWKFUBDXPALAF-AATRIKPKSA-N 196.202 1.001 0 30 ADAC CC/C=C1\C=CC(=O)O1 5447611 KPXZIOCGUHUFDR-ZZXKWVIFSA-N 124.139 1.393 0 30 ADAC CC(C)(C)C(=O)NC1CCC(=O)CC1 37507279 WQBCEFNNFJDTIJ-UHFFFAOYSA-N 197.278 1.660 0 30 ADAC O=C(O)C[C@@H]1CC=CCC1 38300757 ZSSAXGUMEUVSOC-SSDOTTSWSA-N 140.182 1.817 0 30 ADAC COC(=O)[C@@H]1C=C1C(C)C 39087249 POIPGOGZLPGANW-SSDOTTSWSA-N 140.182 1.372 0 30 ADAC O=C(OCCF)C1CCC1 39087573 VIAVIFGIAWBUNQ-UHFFFAOYSA-N 146.161 1.299 0 30 ADAC CC[C@H]1CN2CC[C@H]1C[C@H]2CN 43763925 HUVUAKNHVGVNGQ-GUBZILKMSA-N 168.284 1.066 0 30 ADAC N#CNc1cccc(F)c1 52832170 GUERRJKMJMUHRH-UHFFFAOYSA-N 136.129 1.719 0 30 ADAC in-vitro CN1CCC([C@@H]2CCCNC2)CC1 82394971 OYTJFVIMWJVEHO-LLVKDONJSA-N 182.311 1.328 0 30 ADAC CC(C)(CC(=O)O)C1CC1 82707849 BYKZSXIJPNCMRD-UHFFFAOYSA-N 142.198 1.897 0 30 ADAC in-vitro CCNc1cc(OC)ccc1N 87543737 HCJBZTPXCAGEML-UHFFFAOYSA-N 166.224 1.709 0 30 ADAC CN(C)c1ccc(F)cc1O 95711857 LAOICFRBSDCPPX-UHFFFAOYSA-N 155.172 1.597 0 30 ADAC N[C@H](c1ccccn1)C(F)F 95760349 VJYBMLHLZAGWBW-ZCFIWIBFSA-N 158.151 1.347 0 30 ADAC Cc1ccc2c(C(N)=O)cccc2n1 148018601 URBZTTMHRVBFGZ-UHFFFAOYSA-N 186.214 1.642 0 30 ADAC NC[C@@H]1CC[C@@H]2C[C@H]2C1 211627585 BQSDLOIDYJNUGB-BWZBUEFSSA-N 125.215 1.381 0 30 ADAC COc1cccc([C@@H](O)CF)c1 219427191 DQZYETDYEPKNBS-VIFPVBQESA-N 170.183 1.698 0 30 ADAC Cn1nccc1C(=O)c1ccccc1 22012217 HXGRGBPDHYBBRD-UHFFFAOYSA-N 186.214 1.651 0 30 ADAC COC(=O)[C@@]1(C)CC=C(C)C1 39087833 BHQBKEJRQSIDGD-VIFPVBQESA-N 154.209 1.906 0 30 ADAC NCc1cccc(F)c1S 39088705 LVXOIBIZYFAAPT-UHFFFAOYSA-N 157.213 1.573 0 30 ADAC COc1ccc2c(c1)C(=O)N(C)C2 39089999 BYZOAZHOTNAFAQ-UHFFFAOYSA-N 177.203 1.281 0 30 ADAC CCC[C@H]1CN[C@H](CCC)CN1 39113787 JQZPCMFJWFUIAY-AOOOYVTPSA-N 170.300 1.517 0 30 ADAC O=C(O)[C@@H]1CCCC[C@@H]1F 76577218 HMVYPUQYKYGDNE-RITPCOANSA-N 146.161 1.599 0 30 ADAC NC(=S)CC1CCC1 83838917 FQPWGVAELFEVMZ-UHFFFAOYSA-N 129.228 1.463 0 30 ADAC Oc1cccc(NC2COC2)c1 87596667 SUNXKNOIOQNUPL-UHFFFAOYSA-N 165.192 1.203 0 30 ADAC CN(C)Cc1ccc2cn[nH]c2c1 103303316 KQGWTWXMELHUBC-UHFFFAOYSA-N 175.235 1.625 0 30 ADAC O=C(O)C[C@@H]1Cc2ccc(O)cc2C1 107178375 YNJHKJIKJURZAH-SSDOTTSWSA-N 192.214 1.582 0 30 ADAC COC(=O)c1csc(C)c1O 146648892 YKQQNJOTUACILC-UHFFFAOYSA-N 172.205 1.549 0 30 ADAC CN(C)C1(C)CCC(N)CC1 584880020 HVEVCNLWVQAPHU-UHFFFAOYSA-N 156.273 1.208 0 30 ADAC in-vitro N[C@@]12CCC[C@@](F)(CC1)C2 2265385514 DGDUOISRGXXXQE-SFYZADRCSA-N 143.205 1.760 0 30 ADAC CC(C)(C)C[C@H](O)CC(=O)O 3651304 PHACRADGRHURFF-ZCFIWIBFSA-N 160.213 1.258 0 30 ADAC in-vitro Cc1cc2nccn2cn1 18559913 GRUOYAPDMGXDRX-UHFFFAOYSA-N 133.154 1.038 0 30 ADAC CNCCN1CCc2ccccc21 19685466 BJKQSFDKXBILAH-UHFFFAOYSA-N 176.263 1.269 0 30 ADAC CCOCC(C)(C)C(=O)O 34302019 NCRPBEZFYSLGGS-UHFFFAOYSA-N 146.186 1.134 0 30 ADAC CC(=O)[C@@H]1OCCC(C)(C)O1 39070558 CKZOYAPQWOHZFW-SSDOTTSWSA-N 158.197 1.117 0 30 ADAC CC(C)[C@@]1(CC=O)C[C@@H]1C(=O)O 39104452 BTVULRXHOVTDCU-VXNVDRBHSA-N 170.208 1.322 0 30 ADAC CN1c2ccccc2NC(=O)C1(C)C 39115400 CZCMZTBEMSTDRA-UHFFFAOYSA-N 190.246 1.854 0 30 ADAC CCOC(=O)COc1ccc(F)cn1 39117397 YHNVCQAPYNAFMN-UHFFFAOYSA-N 199.181 1.163 0 30 ADAC Nc1cc2ccccc2nc1CO 39251463 VVHZPAWIRZWBPU-UHFFFAOYSA-N 174.203 1.309 0 30 ADAC Cc1c(C(=O)O)ccc2c1CC[C@@H]2N 95785898 IBOWWPQSZQYFOO-JTQLQIEISA-N 191.230 1.639 0 30 ADAC C#C[C@H]1CC=CCC1 111354780 ATMSQOAHGUFOMY-QMMMGPOBSA-N 106.168 1.976 0 30 ADAC N[C@H]1C[C@H]2C[C@H]1c1ccccc12 139367845 NVPNUMDAUYTNLJ-GGVZMXCHSA-N 159.232 1.989 0 30 ADAC O=C1C[C@H]2C[C@H]1CC2(F)F 203833238 VTTCLFDTPTVOED-CRCLSJGQSA-N 146.136 1.621 0 30 ADAC O=C(O)C[C@@H]1CCC[C@H](C2CC2)O1 958719506 FPKUBTRFLBUNMH-DTWKUNHWSA-N 184.235 1.809 0 30 ADAC Cn1c(=O)oc2cc(Cl)c(N)cc21 2265384747 TVVDVOMIMQVFSO-UHFFFAOYSA-N 198.609 1.367 0 30 ADAC COC(=O)C[C@@H]1C[C@H](C(C)=O)C1(C)C 1626995 DVAHCHCZPNEYNF-DTWKUNHWSA-N 198.262 1.801 0 30 ADAC C[C@@H]1CCc2nc(CN)sc2C1 11631695 BQHQALLUQDVGFA-ZCFIWIBFSA-N 182.292 1.727 0 30 ADAC CCCCCCOC(=O)[C@H](C)O 32150892 KDPXOGYCOOUWOS-QMMMGPOBSA-N 174.240 1.491 0 30 ADAC CCOC(=O)CCCSC 38611803 QNLREUZIHJHXRK-UHFFFAOYSA-N 162.254 1.693 0 30 ADAC endogenous,in-man CONCc1cccc(F)c1 38876283 UZIVOFAFIGZNQE-UHFFFAOYSA-N 155.172 1.477 0 30 ADAC CC(=O)[C@@H](C)C1CC1 39067138 PQNJFTBDGGXZHE-RXMQYKEDSA-N 112.172 1.622 0 30 ADAC O=C1CC[C@H]2C[C@@H](F)CCN12 39088726 JHGUMTGYRXNWMQ-BQBZGAKWSA-N 157.188 1.109 0 30 ADAC CON(C)C(=O)/C=C/C(C)C 71791763 ZHUOIUKDYOLZDW-AATRIKPKSA-N 157.213 1.218 0 30 ADAC CC1(C2(N)CC2)CC1 87553944 MOPZTANIEGEZHX-UHFFFAOYSA-N 111.188 1.278 0 30 ADAC CC(C)OCC(C)(C)CO 88100128 HPAHMHPNTXBINA-UHFFFAOYSA-N 146.230 1.430 0 30 ADAC O=C1CCC[C@H]2SCCS[C@H]12 96328852 SSIHDNAJIHOYLM-HTQZYQBOSA-N 188.317 1.957 0 30 ADAC C[C@@](F)(CN)C(F)(F)F 107272797 ATZFOMDCYIHQOY-GSVOUGTGSA-N 145.099 1.236 0 30 ADAC Nc1nc2cc(F)ncc2s1 238608843 HWMHNYHQQHHGNC-UHFFFAOYSA-N 169.184 1.413 0 30 ADAC O=C(O)[C@@]1(C(F)(F)F)CC=CCO1 238648772 GJUFSQIKILNOIT-ZCFIWIBFSA-N 196.124 1.349 0 30 ADAC CCC1(C)CC(C(=O)O)C1 1845024 PBLPMCDIRWMEMC-UHFFFAOYSA-N 142.198 1.897 0 30 ADAC C=C[C@]12C=CC=C[C@H]1O2 5158025 QLUXGAQOXHOFIO-SFYZADRCSA-N 120.151 1.436 0 30 ADAC CN(C)[C@H]1OC(=O)c2ccccc21 34558236 ZCYZMPBYRCSPPN-VIFPVBQESA-N 177.203 1.417 0 30 ADAC CC(C)N1CCn2cccc2C1=O 39114084 TVEVYBCOSIWQES-UHFFFAOYSA-N 178.235 1.352 0 30 ADAC NCC[C@@H]1C=CCCC1 44371660 BMSYUCNCQXIFMH-MRVPVSSYSA-N 125.215 1.692 0 30 ADAC COc1ccc2c(c1)NCCNC2 62566830 WDHDVBWHILFHOW-UHFFFAOYSA-N 178.235 1.210 0 30 ADAC in-vitro O=C1C[C@H]2C[C@H]1[C@@H]1CC=C[C@H]21 100062179 BNISRVGIGGHBIM-BGZDPUMWSA-N 148.205 1.788 0 30 ADAC O=C(O)c1ncn2ccc(Cl)cc12 107318094 SMUWRCRYTMTYTO-UHFFFAOYSA-N 196.593 1.686 0 30 ADAC OC[C@@H]1C[C@@H]2CCC[C@H]21 137567777 AHDRZMIBSREKRW-BIIVOSGPSA-N 126.199 1.415 0 30 ADAC CSCC(C)(C)CO 144937067 WIKJYNAVZYTPFV-UHFFFAOYSA-N 134.244 1.368 0 30 ADAC CN[C@@H](C)Cc1ccc2[nH]ncc2c1 219707397 SJBUOATYMRXERQ-QMMMGPOBSA-N 189.262 1.713 0 30 ADAC C1CCC2(C1)CNS2 223763164 CWZJTDRVPLRYQN-UHFFFAOYSA-N 129.228 1.551 0 30 ADAC O=CO[C@@H]1CC[C@H]2CCC[C@@H]21 238637872 LIERIUBKWIGWPD-HRDYMLBCSA-N 154.209 1.738 0 30 ADAC Nc1ncc(C(F)F)cc1F 238684621 WAPZKJSTNLCVQG-UHFFFAOYSA-N 162.114 1.741 0 30 ADAC O=C(O)[C@@]1(c2ccc(F)cc2)CCO1 258627734 VDPOAWLRBVTGAV-JTQLQIEISA-N 196.177 1.526 0 30 ADAC CC(=O)C(=O)OCCc1ccccc1 5196283 WSPONQFEXIMYFZ-UHFFFAOYSA-N 192.214 1.361 0 30 ADAC c1nc2c(ccc3nocc32)o1 6829237 MBNDTUXNJCGCJZ-UHFFFAOYSA-N 160.132 1.969 0 30 ADAC CCSCc1cc(C(=O)O)no1 26547885 ROUKISNVBXHMEZ-UHFFFAOYSA-N 187.220 1.626 0 30 ADAC in-vitro CCNc1ccc2cn[nH]c2c1 35023066 CRZJEVNBHVMUBW-UHFFFAOYSA-N 161.208 1.995 0 30 ADAC CC(=O)N1C(=O)OC(C)(C)[C@@H]1C 38251253 BZOKIGKVQBDUGG-YFKPBYRVSA-N 171.196 1.152 0 30 ADAC COC(=O)N1CCC=C1C 39087309 GHWSYJCXOHPZIC-UHFFFAOYSA-N 141.170 1.362 0 30 ADAC COC(=O)[C@H]1C=CSC1 39087537 NOPJWZHKRKPPCY-YFKPBYRVSA-N 144.195 1.036 0 30 ADAC C[C@H](CC(=O)O)[C@H](C)CC(=O)O 39318116 JSDLZYHSBDSAGZ-PHDIDXHHSA-N 174.196 1.208 0 30 ADAC Cn1cc(CC(=O)C(F)(F)F)cn1 61893703 RDJAFTUGQISHNK-UHFFFAOYSA-N 192.140 1.094 0 30 ADAC in-vitro Cc1ccc([C@@H]2CCNC2)cn1 82404754 RNWIAHGPFLARLR-SNVBAGLBSA-N 162.236 1.467 0 30 ADAC O=C(O)[C@]12CCCC[C@H]1OCC2 84235057 NMYNKOQEGFGLCD-APPZFPTMSA-N 170.208 1.420 0 30 ADAC CCOC(=O)[C@]1(C(C)C)CCCNC1 260769679 NRLZMDBKJJSRIJ-LLVKDONJSA-N 199.294 1.575 0 30 ADAC O=C1C2[C@H]3C[C@@H]4C1[C@@H]4C[C@@H]23 263589007 BRHVQDLSNQPYFG-WYGGENTKSA-N 134.178 1.087 0 30 ADAC CC[C@@H](C)OC(=O)C(C)C 2575082 HLIYSUDZNWPHKZ-SSDOTTSWSA-N 144.214 1.984 0 30 ADAC C[C@H]1OC(=O)[C@@H]1C(F)(F)F 2585518 SDIHMGJZQKLLFC-PWNYCUMCSA-N 154.087 1.110 0 30 ADAC S=C1NCCCN1C1CCCCC1 4323654 FESOMPBRLQGIDI-UHFFFAOYSA-N 198.335 1.899 0 30 ADAC N[C@@H](C1CC1)[C@@H]1CCCCO1 17764641 MZAXHGASPQPTNW-IUCAKERBSA-N 155.241 1.293 0 30 ADAC CC(=C=O)c1ccccn1 34577193 NLFCHCOYYYYGSG-UHFFFAOYSA-N 133.150 1.317 0 30 ADAC OC/C=C\CCCn1cccc1 38338447 OERZHQILRJAFDY-KXFIGUGUSA-N 165.236 1.817 0 30 ADAC N[C@H](C1CCC1)[C@H]1CCOC1 83121430 BLSQVGUJHULDJR-DTWKUNHWSA-N 155.241 1.150 0 30 ADAC in-vitro CN1CCCC(C)(C)[C@@H]1CN 98209706 CMLZJSPUAZRKMK-QMMMGPOBSA-N 156.273 1.066 0 30 ADAC in-vitro COC(=O)[C@@H](CCC(C)=O)C(C)C 139173525 FZJMREFGJONIGE-VIFPVBQESA-N 186.251 1.801 0 30 ADAC Cc1[nH][nH]c2cc(=O)ccc1-2 197616093 ISJVESVSAMVUKF-UHFFFAOYSA-N 148.165 1.116 0 30 ADAC in-vitro O=C(O)[C@@H]1C[C@@H]2C[C@@H]2[C@@H]2C[C@H]21 263589566 NFJKPPMBDMZUKU-QYYLWSOASA-N 152.193 1.363 0 30 ADAC CCOC(=O)[C@@H]1CC12CC(C(=O)O)C2 725378652 AKHUJHGPWNAGMI-DSQUFTABSA-N 198.218 1.050 0 30 ADAC C[C@H]1CC(=O)[C@H](C)C1 6031460 UKJQTRVEZWBIRE-PHDIDXHHSA-N 112.172 1.622 0 30 ADAC in-vitro COCCOC(=O)c1ccc(O)cc1 33608166 GZIBHKMXDFJXQY-UHFFFAOYSA-N 196.202 1.195 0 30 ADAC O[C@@]1(Cc2cccc(F)c2)CCNC1 82164386 NYDFCAJRPUFZDC-LLVKDONJSA-N 195.237 1.093 0 30 ADAC in-vitro C1CNCCC2(C1)CC2 82411436 SUKDJGHHYOXCIW-UHFFFAOYSA-N 125.215 1.540 0 30 ADAC c1ccc2c([C@@H]3CCNC3)ncnc2c1 83283145 TURZBPAUVULYJN-SECBINFHSA-N 199.257 1.707 0 30 ADAC CCOC(=O)CC(=O)[C@@H]1C[C@@H]1C 83809873 XGMKOYOFCPTMQM-NKWVEPMBSA-N 170.208 1.165 0 30 ADAC Cc1cnc2nc(N)sc2c1 84225466 PMWIHRAKOYXNGW-UHFFFAOYSA-N 165.221 1.582 0 30 ADAC N[C@H]1CCC[C@@H]2C[C@H]12 101343810 WPUVOLWCVQYEPT-VQVTYTSYSA-N 111.188 1.134 0 30 ADAC Nc1cc(-c2cncc(F)c2)n[nH]1 117337788 LYDBCMQZJGDPDN-UHFFFAOYSA-N 178.170 1.193 0 30 ADAC CCOC(=O)[C@@H]1CC[C@@H](O)C[C@@H]1C 196364920 ILXBUMBOKFXCKR-DJLDLDEBSA-N 186.251 1.347 0 30 ADAC OC1(C(F)(F)F)CSC1 212047591 UZKVYLSQUJJJIB-UHFFFAOYSA-N 158.144 1.027 0 30 ADAC Cc1c(C(N)=O)ccnc1Cl 238478711 ADQIRGALZLZYBE-UHFFFAOYSA-N 170.599 1.142 0 30 ADAC CCOC(=O)[C@@H](CC)C1COC1 259799065 JRDFWPXULLMDRM-QMMMGPOBSA-N 172.224 1.222 0 30 ADAC CCOC(=O)CCN1CCC[C@@H](C)C1 389645 AATMBDYQEPKVEN-SNVBAGLBSA-N 199.294 1.672 0 30 ADAC CCCCCC[C@H]1OC[C@@H](CO)O1 2039295 TYRXGKKCQUIWGI-ZJUUUORDSA-N 188.267 1.691 0 30 ADAC endogenous,in-man O=C(O)n1cccc1 5521785 FDDQRDMHICUGQC-UHFFFAOYSA-N 111.100 1.014 0 30 ADAC O=C1C/C=C\CC(=O)C/C=C/C1 8643095 SEBFSLGGWSYNLH-BXTBVDPRSA-N 164.204 1.811 0 30 ADAC C[C@H](O)c1ccc(C=O)cc1 32224942 KPQCYFPPETYXOG-ZETCQYMHSA-N 150.177 1.552 0 30 ADAC COC(=O)CCc1ccc(C)nc1 34242017 NYZCXSGBWRMIIE-UHFFFAOYSA-N 179.219 1.496 0 30 ADAC Cn1ncc2c(Cl)nncc21 39629745 OOSFNBIADBTZJX-UHFFFAOYSA-N 168.587 1.017 0 30 ADAC CC(=O)N[C@@H]1CCOC2(CCCC2)C1 44137357 TYTKINPYZKFXGM-SNVBAGLBSA-N 197.278 1.614 0 30 ADAC NC1=C(C(=S)S)CCC1 100108656 QEPNQAYQEUPDTL-UHFFFAOYSA-N 159.279 1.640 0 30 ADAC CNC[C@H](OC)C1CCCC1 107158976 WNNNJVLVTFFTDF-VIFPVBQESA-N 157.257 1.411 0 30 ADAC Cc1cnc(F)c([C@H](C)N)c1 211779949 IBHZSRNMMAIXRE-LURJTMIESA-N 154.188 1.549 0 30 ADAC CC(C)N1C=C(O)C1 604936277 ZDYLOJMWYODRNX-UHFFFAOYSA-N 113.160 1.110 0 30 ADAC O=C(O)C[C@H]1CC[C@@H](C(F)(F)F)O1 642835701 ITFXWGRSNFEWHS-UHNVWZDZSA-N 198.140 1.571 0 30 ADAC c1ccc2c(C3CNC3)ncnc2c1 707913666 WHZODHQXSPEMAT-UHFFFAOYSA-N 185.230 1.317 0 30 ADAC C[C@@H]1C=CCC1 2039889 CXOZQHPXKPDQGT-ZCFIWIBFSA-N 82.146 1.973 0 30 ADAC endogenous,in-man CC(=O)c1ccc(N)c(C)c1 32005605 NGOTZSLPEOKQGQ-UHFFFAOYSA-N 149.193 1.780 0 30 ADAC O=Cc1cc(Cl)cc(C=O)n1 35653869 BSKSABGWROVHEE-UHFFFAOYSA-N 169.567 1.360 0 30 ADAC COCc1cc(N)ccc1OC 36722271 BSBHLNQINVRSTD-UHFFFAOYSA-N 167.208 1.424 0 30 ADAC in-vitro O=C1CCCC[C@H]1CCO 38362857 CJIJOBJOWRXCFN-ZETCQYMHSA-N 142.198 1.128 0 30 ADAC COCNc1ccc(F)cc1 39088646 QQVVWEDILJQZGL-UHFFFAOYSA-N 155.172 1.842 0 30 ADAC CC1=[N+]([O-])[C@H](C)[C@H](C)N(O)C1(C)C 39115213 FSBCMDYEKJICND-RQJHMYQMSA-N 186.255 1.218 0 30 ADAC NNc1cccnc1C(F)(F)F 90613203 VLSDMVBPNKNIKJ-UHFFFAOYSA-N 177.129 1.386 0 30 ADAC in-vitro C[C@@]1(CN)CCO[C@H]1C1CC1 95829737 METUSWSNAQNQDA-IUCAKERBSA-N 155.241 1.150 0 30 ADAC in-vitro CN[C@@H]1CC[C@@H]2C[C@@H]21 104725963 WLHFJOAMEJUDNC-DSYKOEDSSA-N 111.188 1.004 0 30 ADAC CC1(CCCO)CC1 141547553 HDXYPDIVHHCIPN-UHFFFAOYSA-N 114.188 1.559 0 30 ADAC CCN=[S@](C)(=O)c1ccc(N)cc1 141779134 NXLWXTNEFCGRHZ-CYBMUJFWSA-N 198.291 1.745 0 30 ADAC C[C@H](CC1OCCO1)C1CC1 223735682 BUSMEGQAMJEUHJ-SSDOTTSWSA-N 156.225 1.796 0 30 ADAC O=C(O)[C@@H]1[C@H]2C[C@H]3C[C@@H](C2)[C@H](O)[C@H]1C3 229925491 BTKTYXAETPGDIU-UCKHGQTESA-N 196.246 1.114 0 30 ADAC CO[C@@]1(CO)CCC[C@H](C)C1 307619790 ZGWBYBZVUHSTQZ-IUCAKERBSA-N 158.241 1.574 0 30 ADAC NC12CC(C3CCOCC3)(C1)C2 2265385702 GFPKBTQUZMOILW-UHFFFAOYSA-N 167.252 1.294 0 30 ADAC C[C@H]1C[C@@H](C)CC1=O 2242644 UKJQTRVEZWBIRE-RITPCOANSA-N 112.172 1.622 0 30 ADAC in-vitro COCCCC(F)(F)CO 34225368 AEWBLGLTSZQPIN-UHFFFAOYSA-N 154.156 1.041 0 30 ADAC O=Cc1ccc2oc(C=O)nc2c1 35569662 RFPXTMJYXDVMKB-UHFFFAOYSA-N 175.143 1.453 0 30 ADAC Cc1cnc2c(n1)CSC2 39113399 DRBDUVZKSXKWJE-UHFFFAOYSA-N 152.222 1.532 0 30 ADAC Cc1cccnc1N1CCN[C@H](C)C1 39115466 OZZZNTQBSPLFFR-SNVBAGLBSA-N 191.278 1.188 0 30 ADAC CC(=O)C(C)(C)F 39242580 RYPJPIBQBIHZJB-UHFFFAOYSA-N 104.124 1.324 0 30 ADAC CC(C)(C)C[C@@H]1C[C@H]1N 61840642 BHMNIFHNRSGALX-NKWVEPMBSA-N 127.231 1.770 0 30 ADAC Cn1nc(Br)nc1Cl 84302355 MKSXLLNJJAZKBB-UHFFFAOYSA-N 196.435 1.231 0 30 ADAC COc1cc[nH]c(=O)c1Cl 95761975 PMQDJUDFLRNPOG-UHFFFAOYSA-N 159.572 1.037 0 30 ADAC C1=NCSc2nc3ccccc3n21 95931723 JBRXSKURPKTFTA-UHFFFAOYSA-N 189.243 1.976 0 30 ADAC C[C@H](C(=O)O)c1ncccc1F 98210058 NLPKFUWSHQAPJY-YFKPBYRVSA-N 169.155 1.409 0 30 ADAC in-vitro Nc1nc2ccc(Cl)cc2c(=O)o1 104396255 LROCHXCRSLADHR-UHFFFAOYSA-N 196.593 1.424 0 30 ADAC OC[C@@H]1CCC[C@@H](F)C1 108280507 XGPBMLUFFUNKMS-RNFRBKRXSA-N 132.178 1.507 0 30 ADAC O=C(O)Cc1ccc(Cl)nc1F 148960621 BBDFZTWNHLKZBN-UHFFFAOYSA-N 189.573 1.501 0 30 ADAC C[C@H](O)[C@H]1C[C@H]2CC[C@H]1C2 238425722 BTAZDKRYLLXTRA-XSPKLOCKSA-N 140.226 1.803 0 30 ADAC CC1(C)O[C@H]2C[C@]3(C)C[C@H](O2)[C@@H]13 256457520 SHTFZHTWSLHVEB-GHCJXIJMSA-N 168.236 1.936 0 30 ADAC Cc1c(N)cccc1N1CCOCC1 4245262 ZALIKPFMNQUVDC-UHFFFAOYSA-N 192.262 1.414 0 30 ADAC CCC1=NCCS1 5509301 VBLYWGDAYORRDM-UHFFFAOYSA-N 115.201 1.542 0 30 ADAC Cc1cc2[nH]ncc2cn1 18559991 QMIVYHJIRSHQDI-UHFFFAOYSA-N 133.154 1.266 0 30 ADAC CCN(C)CCC1CCNCC1 37078960 ULMYBZATEBIRMM-UHFFFAOYSA-N 170.300 1.328 0 30 ADAC COc1ccc(NC[C@@H](C)N)cc1 39090022 BSYPFMFKYAMTDV-MRVPVSSYSA-N 180.251 1.454 0 30 ADAC CCOc1cc(COCOC)ccn1 39090593 IYCGJOUFIKKTLS-UHFFFAOYSA-N 197.234 1.601 0 30 ADAC CCCC(=O)Nc1onc2c1CCC2 39112412 RVXGMWXGCYCNDD-UHFFFAOYSA-N 194.234 1.902 0 30 ADAC CN1CCN2c3ccccc3C[C@@H]2C1 39115286 LFMNALLKLYBBIN-LLVKDONJSA-N 188.274 1.363 0 30 ADAC COc1ncc(C)s1 39134867 BXCQFENOCNHSBO-UHFFFAOYSA-N 129.184 1.460 0 30 ADAC C[C@@H](N)CCC(=O)OC(C)(C)C 39209038 WAOWMAGPPDFHBR-SSDOTTSWSA-N 173.256 1.456 0 30 ADAC CC1OCC(C)(C)CO1 39240830 WKHMCZHHXYIWCS-UHFFFAOYSA-N 130.187 1.405 0 30 ADAC in-vitro CCOc1ccc(C)nc1CO 85973776 IROMBGTWJIYYGT-UHFFFAOYSA-N 167.208 1.281 0 30 ADAC in-vitro C[C@H]1CCC[C@@H]1N[C@H](C)CO 101636581 WJBWJFQYURMFSU-YIZRAAEISA-N 157.257 1.145 0 30 ADAC CCc1ncc(Br)o1 238281843 RCUVLGKNYLMLEL-UHFFFAOYSA-N 176.013 2.000 0 30 ADAC CC[C@H]1CC[C@H](C)NC1=O 307601219 RXTOBTRQQPIIFE-BQBZGAKWSA-N 141.214 1.311 0 30 ADAC COC(=O)c1ccc(N)c(O)c1C 575639253 HCDHIQMOWBYSAW-UHFFFAOYSA-N 181.191 1.069 0 30 ADAC C1C2CC3CC1CN(C2)C3 5133295 WENISBCJPGSITQ-UHFFFAOYSA-N 137.226 1.348 0 30 ADAC COc1ccc2c(c1)C=NCC2 21298397 HUZQPQPMHASUHT-UHFFFAOYSA-N 161.204 1.670 0 30 ADAC in-vitro Cc1cn2c(C(=O)O)cnc2s1 36254602 SHGLPSLGTUMQIP-UHFFFAOYSA-N 182.204 1.402 0 30 ADAC Cc1ccc([C@](C)(N)CO)cc1C 38124615 BHCZJYXQRPDUPF-LLVKDONJSA-N 179.263 1.470 0 30 ADAC CC(C)[C@H]1C[C@@]1(F)C(=O)O 39065804 QQBMHOMBYVWDHU-VDTYLAMSSA-N 146.161 1.455 0 30 ADAC C[C@@H]1C=Nc2nccn2C1 39078182 PLVHXJWLJJKZAG-ZCFIWIBFSA-N 135.170 1.235 0 30 ADAC NC1(CC(F)(F)F)CC1 54404911 LAIOOOKWZHMCFM-UHFFFAOYSA-N 139.120 1.430 0 30 ADAC in-vitro C[C@H]1CC[C@H](CN)C1 70621821 KVGLUIXQRLCKPF-BQBZGAKWSA-N 113.204 1.381 0 30 ADAC in-vitro COc1nc(C=O)ccc1F 95761895 PNPIIMVESYTGIH-UHFFFAOYSA-N 155.128 1.042 0 30 ADAC C/C(=C\C(=O)O)C(F)F 148040829 YNBKDAZJXBTDFV-NSCUHMNNSA-N 136.097 1.282 0 30 ADAC CCOC(=O)C1C[C@@H](C)N[C@H](C)C1 238250484 NQGXTWZJBZEJNV-HTQZYQBOSA-N 185.267 1.326 0 30 ADAC O=C(O)[C@]12C[C@H]3C[C@H](C1)[C@H]2C3 256979570 DKPJKMMCYJSORZ-YYWONIAYSA-N 152.193 1.507 0 30 ADAC OC[C@H]1CCCC2(CCC2)O1 307577199 LQEXKIDWTNTFGC-MRVPVSSYSA-N 156.225 1.471 0 30 ADAC O=Cc1ccc(C=O)c(C=O)c1 34291505 JMRQKWYIMBFUBZ-UHFFFAOYSA-N 162.144 1.124 0 30 ADAC CC(=O)[C@H](C)n1cc(C)cn1 37677620 VBQPBFSJKPXTMK-ZETCQYMHSA-N 152.197 1.342 0 30 ADAC NCCC[C@H]1CCCC12OCCO2 39112015 DZILJYMULWZSAR-SECBINFHSA-N 185.267 1.269 0 30 ADAC O=C(O)C1C=CC=CC=C1 39392199 MMJMJYGSJNZKBB-UHFFFAOYSA-N 136.150 1.369 0 30 ADAC in-vitro CCNCCOC(C)(C)C 43500883 PFNDMUCCTVWWPG-UHFFFAOYSA-N 145.246 1.411 0 30 ADAC O=C1CC[C@H]2CCCN[C@@H]2C1 75540294 LGGHILDVIWBNJZ-VXNVDRBHSA-N 153.225 1.108 0 30 ADAC O[C@@H]1C[C@@H]2CNc3ccccc3N2C1 82390364 ZECIZWFKUHNOHM-RKDXNWHRSA-N 190.246 1.052 0 30 ADAC Cc1sncc1N 82835592 XFCZYYWMZRFIRS-UHFFFAOYSA-N 114.173 1.034 0 30 ADAC NCc1ccc(OC(F)F)cn1 83119816 WZAVUAHOHZANGQ-UHFFFAOYSA-N 174.150 1.142 0 30 ADAC in-vitro Oc1ccc(NC2COC2)cc1 87597135 BNHRVYJFKUGDMX-UHFFFAOYSA-N 165.192 1.203 0 30 ADAC O=c1cc[nH]c2nc3ccccc3n12 100178718 CGZQZQJXCXOPDW-UHFFFAOYSA-N 185.186 1.176 0 30 ADAC CC1(C)CC[C@H]1CC(=O)O 104727545 TVUDGAIEYXFBGA-LURJTMIESA-N 142.198 1.897 0 30 ADAC OCC[C@@H]1CCCC1(F)F 108282014 UWVJZIWXTUZQFQ-LURJTMIESA-N 150.168 1.804 0 30 ADAC CC(C)(C)c1cnco1 114387038 ZTQQTMRZVYOSPB-UHFFFAOYSA-N 125.171 1.972 0 30 ADAC OC1(c2n[nH]c3c2CCCC3)CC1 224691437 NFZVAKWSFBPBGS-UHFFFAOYSA-N 178.235 1.270 0 30 ADAC O[C@H]1Cc2cccc(Cl)c2C1 958680251 PUWIAORBBNXCCT-ZETCQYMHSA-N 168.623 1.800 0 30 ADAC Cc1ccc(NC(=O)N2CC2)cc1 2040665 YZLZQBPZTCOFAD-UHFFFAOYSA-N 176.219 1.843 0 30 ADAC N[C@]1(C(=O)O)CCC[C@@H]2CCCC[C@@H]21 5202737 OYOLNPDLMYVECC-ATZCPNFKSA-N 197.278 1.759 0 30 ADAC O=CN1CCCC[C@H]1C1=NCCC1 31334960 FBNJGSJNODLRSZ-JTQLQIEISA-N 180.251 1.232 0 30 ADAC CCc1cncc(CC)c1N 32190535 LMTLGALYQURORH-UHFFFAOYSA-N 150.225 1.789 0 30 ADAC O=C1N[C@@H]2CCCC[C@@H]2O1 39216885 MZZMFGLUGZUKRI-RITPCOANSA-N 141.170 1.037 0 30 ADAC COC(=O)[C@@H](N)C1CCCCCC1 84329824 MDPXDNQCKFWWIE-VIFPVBQESA-N 185.267 1.457 0 30 ADAC CC[C@@H](C)[C@H](N)C(F)F 87687563 SMMDATLSWQLYEA-UHNVWZDZSA-N 137.173 1.625 0 30 ADAC Nc1cc(N)c2occc2c1 90598088 QCXXMAWFDWPJKG-UHFFFAOYSA-N 148.165 1.597 0 30 ADAC NC[C@H]1CCCC[C@@H]1F 95829073 CGUKMUGMCFSIDE-RQJHMYQMSA-N 131.194 1.473 0 30 ADAC COC(CCCC(C)(C)CN)OC 95883681 NFUKTNJJTUNMHI-UHFFFAOYSA-N 189.299 1.761 0 30 ADAC in-vitro Cn1c(Cl)nc2ccncc21 107161910 CHQVXDSXESEUNR-UHFFFAOYSA-N 167.599 1.622 0 30 ADAC CC(C)(CO)[C@H]1CCCO1 219184047 UXWYBSFRXYTKAD-SSDOTTSWSA-N 144.214 1.184 0 30 ADAC NCc1ccnc(Cl)c1Cl 514264482 BFWCAEFCRWVKHB-UHFFFAOYSA-N 177.034 1.847 0 30 ADAC CCCCNC(=O)Nc1ccn(C)n1 3179879 QVOWDQKBVNJBMW-UHFFFAOYSA-N 196.254 1.342 0 30 ADAC Cc1cccn2cc(C(=O)O)cc12 3742138 SUYKIXOUPAVKTN-UHFFFAOYSA-N 175.187 1.946 0 30 ADAC CCOC(=O)[C@@H]1C[C@@H](C)CCC1=O 6403361 JOSGKCUKGVFPRW-JGVFFNPUSA-N 184.235 1.555 0 30 ADAC in-vitro CCC[C@@H]1CC(=O)N2CCSC2=N1 33884725 AQMZZOMMIKTLFH-SSDOTTSWSA-N 198.291 1.490 0 30 ADAC O=C(O)[C@@H]1CN[C@H]2CCCC[C@@H]2C1 34253856 QTEVAKSTUJYKSC-VGMNWLOBSA-N 183.251 1.239 0 30 ADAC CC(=O)O[C@@H]1C=C([N+](=O)[O-])CCC1 34408386 ONOJNBFKHFHZAF-QMMMGPOBSA-N 185.179 1.263 0 30 ADAC CC(=O)[C@@H](F)C(C)(C)C 39068609 BOIPPXIHAFPCTR-ZCFIWIBFSA-N 132.178 1.960 0 30 ADAC CCOC(=O)c1cc(OCC)on1 39090202 FAZYKFUNAMTKEA-UHFFFAOYSA-N 185.179 1.250 0 30 ADAC Cc1cc2c(s1)CNC[C@H]2O 39123396 QDEMMSKHNHDITQ-SSDOTTSWSA-N 169.249 1.193 0 30 ADAC C1CSC2(CCNC2)SC1 39325894 IDSCKXLPFCPEKZ-UHFFFAOYSA-N 175.322 1.546 0 30 ADAC CCOC(=O)[C@H](N)CCC(C)(C)C 44356408 VEQMQWAIJIYCFK-MRVPVSSYSA-N 187.283 1.703 0 30 ADAC in-vitro Cc1csc(C[C@H](C)O)n1 55267194 RJVMATSWPKBDPW-LURJTMIESA-N 157.238 1.375 0 30 ADAC COC(=O)[C@@H]1[C@@H](C#CCl)C1(C)C 59707534 HWMVHEYJJUNKST-RQJHMYQMSA-N 186.638 1.631 0 30 ADAC O=C1CCCC[C@@H]1c1cncnc1 60710597 OETMHVJYUXROTF-SECBINFHSA-N 176.219 1.703 0 30 ADAC CC[C@H]1C[C@@]2(CCNC2)CCO1 69898680 SKNWVGMNILTNOT-VHSXEESVSA-N 169.268 1.555 0 30 ADAC COc1ccc2c(c1)NCC[C@@H]2N 71479961 DSOKJOWTXYNXAY-VIFPVBQESA-N 178.235 1.511 0 30 ADAC O=C(O)[C@@]1(c2ccccc2)CCOC1 84249283 QJPWHDBOZHKOQE-NSHDSACASA-N 192.214 1.429 0 30 ADAC COC(=O)C(F)(F)c1cccnc1 95774125 LRDPBYZDVYMAJX-UHFFFAOYSA-N 187.145 1.346 0 30 ADAC CC(C)(C)OC(=O)[C@H]1CC[C@H](N)CC1 113358738 XDTZRQLZSNTGSM-DTORHVGOSA-N 199.294 1.846 0 30 ADAC Cc1cc(Cl)c[n+]([O-])c1 140870400 JSDPTSPBGGKIIR-UHFFFAOYSA-N 143.573 1.282 0 30 ADAC N[C@H]1CC[C@H](OCC(F)(F)F)CC1 145762514 DGPHYMXDTCVORL-KNVOCYPGSA-N 197.200 1.835 0 30 ADAC OC[C@H]1CCNC[C@@H]1c1ccccc1 221051358 ZCHBWGAXWDCMCW-VXGBXAGGSA-N 191.274 1.372 0 30 ADAC CO[C@H](c1ccccc1)C1(N)CC1 257827511 HYISVTQIFHZSNX-SNVBAGLBSA-N 177.247 1.865 0 30 ADAC COc1c(F)ccc(CCO)c1F 257976990 DHVJIQYKYZRHFP-UHFFFAOYSA-N 188.173 1.508 0 30 ADAC Cn1nc(C(F)(F)F)c(N)c1Cl 307631789 YXFSCIBVIMHPQW-UHFFFAOYSA-N 199.563 1.675 0 30 ADAC in-vitro C[C@@H](O)C(=O)C1CCCCC1 13534542 YQLMBNLBZVIGSG-SSDOTTSWSA-N 156.225 1.517 0 30 ADAC CCCSC(=O)CC(C)=O 32229900 QAPNPWKUMFCJPN-UHFFFAOYSA-N 160.238 1.635 0 30 ADAC CC(C)COC[C@@H](C)OC[C@H](C)O 33506163 IRMJKQPPTUZTNE-VHSXEESVSA-N 190.283 1.445 0 30 ADAC Cc1noc(C=CN(C)C)c1[N+](=O)[O-] 33897447 RWJVMTFPQZAWIY-UHFFFAOYSA-N 197.194 1.424 0 30 ADAC Cc1nsc(C)c1CO 34165500 IDMQGDPNBZRLAM-UHFFFAOYSA-N 143.211 1.252 0 30 ADAC in-vitro CC1=CCC(=O)N[C@@H]1C(C)C 39103179 QBMUINZWZUATOD-SECBINFHSA-N 153.225 1.477 0 30 ADAC CCC[C@@H](C)CN1CCNCC1 39113812 JIFWRUZXPWMPOR-SNVBAGLBSA-N 170.300 1.328 0 30 ADAC CC(=O)N(C)C1=NCCCCCC1 39128556 IYWHWHARKADKPT-UHFFFAOYSA-N 182.267 1.827 0 30 ADAC c1cc2n[nH]nc2c2conc12 45814161 VQGNRAFAWDHDFX-UHFFFAOYSA-N 160.136 1.099 0 30 ADAC CC[C@@](C)(F)C(=O)O 71603363 WNQJNSIPFOYZPG-RXMQYKEDSA-N 120.123 1.209 0 30 ADAC COC(=O)c1cnc2[nH]ccc2c1C 95698425 WXZTVVUTPRBJCV-UHFFFAOYSA-N 190.202 1.658 0 30 ADAC in-vitro NC[C@@H]1[C@@H]2CCc3ccccc3[C@@H]12 100454969 LTVYOCMLTJJDDD-QJPTWQEYSA-N 173.259 1.921 0 30 ADAC in-vitro CN1CCc2ccccc2[C@@H](O)C1 104521089 LEKOUUOPDBURLY-NSHDSACASA-N 177.247 1.208 0 30 ADAC CC(=O)[C@H]1C[C@H](C)C1 307418937 GSEDIGOXQBKALA-KBTIHESUSA-N 112.172 1.622 0 30 ADAC Fc1nccc2occc12 691257074 IHSOTEMPLJEZAC-UHFFFAOYSA-N 137.113 1.967 0 30 ADAC OCC12CC(C1)Oc1ccccc12 2265385165 JVTBZWZKUDMXHP-UHFFFAOYSA-N 176.215 1.472 0 30 ADAC O=C1CCO[C@H]2CCCC[C@H]12 38643045 OEUIHCUJHMNEON-APPZFPTMSA-N 154.209 1.535 0 30 ADAC C=Cc1ncccc1N 39050664 VCHWAOGZSFCTEL-UHFFFAOYSA-N 120.155 1.307 0 30 ADAC Nc1ccc(OC(F)(F)F)cc1O 78019107 XYAPVSVTNAIPQE-UHFFFAOYSA-N 193.124 1.873 0 30 ADAC in-vitro CCOC(=O)[C@@H]1CCCC[C@@H]1CN 84300715 AYTSGLNJIZTGNA-RKDXNWHRSA-N 185.267 1.315 0 30 ADAC C=C1OC(=O)c2ccccc21 91365509 IWTLIIZTPVRRFW-UHFFFAOYSA-N 146.145 1.828 0 30 ADAC Nc1nc2cc3[nH]ncc3cc2s1 95931524 SURJGSWHTDOCDM-UHFFFAOYSA-N 190.231 1.755 0 30 ADAC C[C@]1(CO)C=CCC1 196349510 NHUJFFJPKSJOLB-ZETCQYMHSA-N 112.172 1.335 0 30 ADAC C[C@H](N)C(C1CC1)C1CC1 203639750 IGIYQLJAEAZSDL-LURJTMIESA-N 139.242 1.770 0 30 ADAC CC[C@@H]1CCC1=O 8251245 FZZIOLFULBXCKD-RXMQYKEDSA-N 98.145 1.376 0 30 ADAC CO[C@@H](C)C(C)(C)OC 32219477 JZHIJURQSGWECR-LURJTMIESA-N 132.203 1.446 0 30 ADAC O=C(O)C[C@H]1COc2ccccc2C1 34382272 KGDUETQEJCATNN-QMMMGPOBSA-N 192.214 1.712 0 30 ADAC O=C(O)c1c[nH]c2c1C(=O)CCC2 34536867 IOPXFUALWUTZQK-UHFFFAOYSA-N 179.175 1.232 0 30 ADAC CCCOc1ccc(N)nc1 37024549 YFFHQSIIVNBIGD-UHFFFAOYSA-N 152.197 1.453 0 30 ADAC C[C@H](N)CNc1ccccc1C(=O)O 39084025 DEJXQZSQAOBEHA-ZETCQYMHSA-N 194.234 1.144 0 30 ADAC COC1(OC)CN(CC(C)C)[C@@H]1C 39090288 LCJRVPZKHYOUNP-SECBINFHSA-N 187.283 1.336 0 30 ADAC CC(C)[C@]1(CC=O)C[C@H]1C(=O)O 39104453 BTVULRXHOVTDCU-CBAPKCEASA-N 170.208 1.322 0 30 ADAC C[C@H](N)CCC(F)(F)F 44411576 DKLTZLGWDAMODR-BYPYZUCNSA-N 141.136 1.676 0 30 ADAC CC[C@@]1(C(=O)O)CCCO1 71606828 LYOVHFTXPQWGGA-ZETCQYMHSA-N 144.170 1.030 0 30 ADAC CC1(C)CC[C@@H]1CC(=O)O 104727541 TVUDGAIEYXFBGA-ZCFIWIBFSA-N 142.198 1.897 0 30 ADAC O=C(O)[C@H]1CC[C@@](O)(C(F)(F)F)C1 107464940 RTJPRQMWQIVLQV-NJGYIYPDSA-N 198.140 1.165 0 30 ADAC CC(C)N[C@H]1CCO[C@@H]1C 132931319 ASZBQYJPHFHPHR-SFYZADRCSA-N 143.230 1.162 0 30 ADAC COC(=O)/C=C(\C)c1ccncc1 238855700 SSEZPUXYGJOUOC-UHFFFAOYSA-N 177.203 1.658 0 30 ADAC NCc1ccnn1C1CCC1 258588851 TVUXYAZHRJLBLH-UHFFFAOYSA-N 151.213 1.067 0 30 ADAC FC1(F)CC([C@@H]2CCCN2)C1 306743920 XSIOFLXYQVHTGC-ZETCQYMHSA-N 161.195 1.784 0 30 ADAC O=C(O)C1CC(CC2CC2)C1 716275883 BQIVAAJKAMKPHT-UHFFFAOYSA-N 154.209 1.897 0 30 ADAC CNC[C@H](O)c1cccc(C)c1 11802917 UVRMPGIFRPRQSU-JTQLQIEISA-N 165.236 1.248 0 30 ADAC C[C@@H]1NCCc2ccncc21 20972130 CKYIOAJSFVJANT-ZETCQYMHSA-N 148.209 1.288 0 30 ADAC CSCC[C@@H](O)C(=O)OC(C)C 34278774 HTDCLHZBSWMJGI-SSDOTTSWSA-N 192.280 1.052 0 30 ADAC NC[C@@H]1O[C@H]1c1ccccc1 38324806 HHGZCFDVFNFNLX-IUCAKERBSA-N 149.193 1.085 0 30 ADAC O=Cc1cc2occc2cc1O 39136395 WRWSBLXLJVQGKR-UHFFFAOYSA-N 162.144 1.951 0 30 ADAC NC(=O)/C=C\c1nc2ccccc2[nH]1 51020729 CZCVRZIGZRBKNT-WAYWQWQTSA-N 187.202 1.061 0 30 ADAC O[C@H]([C@H]1CCCCN1)C(F)(F)F 57219161 BPFMROPVHHAXCC-PHDIDXHHSA-N 183.173 1.052 0 30 ADAC in-vitro N[C@@H]1CCc2nc3c(n2C1)CCCC3 70626514 NZYXMKZZJQFJTJ-MRVPVSSYSA-N 191.278 1.035 0 30 ADAC in-vitro CC(C)(C(=O)O)c1ccns1 74310491 IFWHMXGTVAEOFM-UHFFFAOYSA-N 171.221 1.505 0 30 ADAC CC[C@](C)(CN)c1ccncc1 83962984 ISOHTTPMGOAWFY-SNVBAGLBSA-N 164.252 1.708 0 30 ADAC COC(=O)c1cc(Cl)cc(CN)c1 95764602 YEODSYFNTBRKQK-UHFFFAOYSA-N 199.637 1.585 0 30 ADAC O[C@@H]1CCCCC[C@H]2O[C@@H]12 138798995 BPTGWPMLXFRPHK-PRJMDXOYSA-N 142.198 1.079 0 30 ADAC CN(C)C(=O)C[C@H](O)c1cccs1 139569376 RTLBHLKIXYZNES-ZETCQYMHSA-N 199.275 1.260 0 30 ADAC C[Si](C)(C)C[C@H](CN)CC(=O)O 195378193 WVXKDLMEWYLCPU-ZETCQYMHSA-N 189.331 1.374 0 30 ADAC O=C1CCC[C@]23C[C@H](CO2)[C@H]13 196327760 VKNDICNEHKMNHR-FTLITQJKSA-N 152.193 1.145 0 30 ADAC C[C@@]1(C(=O)O)CC(C2CC2)=NO1 226080322 PVNQAZNJBMNQGG-QMMMGPOBSA-N 169.180 1.016 0 30 ADAC CCC(CC)COCCC(=O)O 1850733 ZLPVZWUOBAHGNY-UHFFFAOYSA-N 174.240 1.914 0 30 ADAC CO[C@H](C)C(C)(C)OC 32219478 JZHIJURQSGWECR-ZCFIWIBFSA-N 132.203 1.446 0 30 ADAC C[C@H]1COCS1 32223545 VZPMQMFWLAVHPC-BYPYZUCNSA-N 104.174 1.096 0 30 ADAC COC(=O)C[C@@H](C)CC(C)=O 39419392 QIZFMIXTHKTRJG-LURJTMIESA-N 158.197 1.165 0 30 ADAC CC[C@@]1(C)C[C@H]1N 52126099 QKFNHSOEBYDPGI-RITPCOANSA-N 99.177 1.134 0 30 ADAC CC1(C)CCc2onc(CN)c2C1 87546502 NFYZBRIHGUAAGV-UHFFFAOYSA-N 180.251 1.648 0 30 ADAC CCOC(=O)[C@@]1(CC)CCCN1 142756561 RLLHZFFYWQCWAP-SECBINFHSA-N 171.240 1.082 0 30 ADAC c1ncc2cc3cc-3c2n1 201140417 NXISSOPCSNDAQC-UHFFFAOYSA-N 128.134 1.610 0 30 ADAC CC(F)(F)c1csc(CN)n1 214179488 WEEXJXYMBSZCHG-UHFFFAOYSA-N 178.207 1.714 0 30 ADAC Cc1occc1[C@@H]1C[C@H]1C(=O)O 306483542 LJUDKJMJTHOQKS-JGVFFNPUSA-N 166.176 1.776 0 30 ADAC CCOC(=O)c1ccc(OC)cc1O 15446187 XTIRHTFASWVFJU-UHFFFAOYSA-N 196.202 1.578 0 30 ADAC biogenic COc1cc(C)c2[nH]c(=O)sc2c1 33884262 SOZONSXBIDNNRB-UHFFFAOYSA-N 195.243 1.907 0 30 ADAC CSCO[C@@H]1CCCC1=O 39089458 LYYYAXQKONOZCC-SSDOTTSWSA-N 160.238 1.445 0 30 ADAC NCc1cnc(C2CCOCC2)s1 52176089 GEQSQVGBZBIJIR-UHFFFAOYSA-N 198.291 1.496 0 30 ADAC CC(C)[C@@H](C(=O)O)c1cnn(C)c1 52248341 PFVLKGPPGGIGPZ-MRVPVSSYSA-N 182.223 1.244 0 30 ADAC CC(C)c1nocc1CN 82410307 ZYSROTXGZVWOCT-UHFFFAOYSA-N 140.186 1.257 0 30 ADAC OCc1cccn1C(F)F 85588382 QKIPTBWOZZIALC-UHFFFAOYSA-N 147.124 1.376 0 30 ADAC CNC1CCC2(CC1)CC2 203797863 HCXMNJZMVCNQBQ-UHFFFAOYSA-N 139.242 1.929 0 30 ADAC C[C@@]1(Br)C[C@H]1CO 238472471 DLEUEWUKWDRKGD-CRCLSJGQSA-N 165.030 1.152 0 30 ADAC in-vitro FC1(F)C[C@H]1[C@@H]1CCCNC1 719030452 MZNFUFKYAJNTNK-RQJHMYQMSA-N 161.195 1.641 0 30 ADAC NCC1(C2=CCOCC2)CC1 725268741 KXBBMQOOAGWCIS-UHFFFAOYSA-N 153.225 1.072 0 30 ADAC c1cc(-c2ccon2)no1 22002470 APDWXELTFVTRIC-UHFFFAOYSA-N 136.110 1.330 0 30 ADAC COC(=O)CC(=O)c1occc1C 32134792 LEKRUJWIMHVVTG-UHFFFAOYSA-N 182.175 1.334 0 30 ADAC CC(C)=CC[C@H](CO)C(C)(C)O 33605677 QMOAXOFWWFUAKB-SECBINFHSA-N 172.268 1.722 0 30 ADAC Nc1nccc2cc(C(=O)O)ccc12 39083320 VTVXNZDGWAZTCO-UHFFFAOYSA-N 188.186 1.515 0 30 ADAC in-vitro CCOC(=O)[C@H](N)C[C@@H]1CC=CCC1 44339140 BAGJXEUZMYNDOY-NXEZZACHSA-N 197.278 1.623 0 30 ADAC O=C(O)Cc1ncnc2ccccc12 60106840 ZQTXVEHNWOQXQI-UHFFFAOYSA-N 188.186 1.257 0 30 ADAC C1CNC[C@H]2C[C@@H]2C1 82411827 ZDBOYDPXSHAFFI-NKWVEPMBSA-N 111.188 1.006 0 30 ADAC Cc1cnc(C2(N)CCC2)[nH]1 82841074 WTYNCUBFOBLVGW-UHFFFAOYSA-N 151.213 1.056 0 30 ADAC COC(=O)[C@H](N)C1CCCCCC1 84329822 MDPXDNQCKFWWIE-SECBINFHSA-N 185.267 1.457 0 30 ADAC CNC1CC(OC(C)(C)C)C1 85523156 NYFDOQCDIJYPMB-UHFFFAOYSA-N 157.257 1.552 0 30 ADAC Nc1ccc(N)c2c1CCC2 90598739 WIEMGWZRZHMNGP-UHFFFAOYSA-N 148.209 1.340 0 30 ADAC in-vitro CC(C)(C)CC1CNC1 107114733 VNVOYYSIUYHZQH-UHFFFAOYSA-N 127.231 1.642 0 30 ADAC Cc1cnc(C(F)(F)F)n1C 201188749 UDCVSODRYDFHPI-UHFFFAOYSA-N 164.130 1.747 0 30 ADAC COC(=O)[C@H]1CC2(CCCC2)CN1 238359745 YFROPDUDQLOOCA-MRVPVSSYSA-N 183.251 1.082 0 30 ADAC Nc1nccc(C2(Cl)CC2)n1 575458211 FVPAAVGJNBSYSR-UHFFFAOYSA-N 169.615 1.287 0 30 ADAC CC(=O)Oc1c(F)cccc1F 5166775 DQPGSVFUEXLEFB-UHFFFAOYSA-N 172.130 1.890 0 30 ADAC CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)[C@@H]2NO 12405133 JCWHIQRLMZZEPH-PYHGXSLLSA-N 185.267 1.151 0 30 ADAC Cc1c(N)cnn1C1CCCC1 20314591 HZDQVPGWUZEHRM-UHFFFAOYSA-N 165.240 1.889 0 30 ADAC in-vitro CSc1nncc(C(C)(C)C)n1 33858307 PEMYPKAACOIDHG-UHFFFAOYSA-N 183.280 1.891 0 30 ADAC O=C(O)C1=CCCCCC1 34448294 FNFJZXAWCAEGNI-UHFFFAOYSA-N 140.182 1.962 0 30 ADAC in-vitro CCCCN(C(C)=O)C(=O)CC 39138945 DXNPTEQRMXDHCX-UHFFFAOYSA-N 171.240 1.572 0 30 ADAC CCC(=O)N1[C@H]2CC[C@H]1CN(CC)C2 100203078 FNZNYVDWBOFGOR-UWVGGRQHSA-N 196.294 1.092 0 30 ADAC O=C(O)[C@H]1CCCC[C@@H](O)C1 107302173 KCWKIICOTHWYCL-NKWVEPMBSA-N 158.197 1.012 0 30 ADAC CCC(C)(C)NC(=S)N(C)C 99123 XJZXGYFBSMUNRX-UHFFFAOYSA-N 174.313 1.611 0 30 ADAC C[C@H](CCN)N1CCCCC1 19673684 JALHJUKRXXWMPV-SECBINFHSA-N 156.273 1.210 0 30 ADAC in-vitro Cc1ncsc1[C@H](C)O 32156106 NKLZSLYZLRJWOY-YFKPBYRVSA-N 143.211 1.505 0 30 ADAC CCCCOCC(OC)OC 33608657 NKPXTNPNZFWDCL-UHFFFAOYSA-N 162.229 1.422 0 30 ADAC Cn1ccnc1-c1cnco1 39079954 RDVIQCGECBBHNA-UHFFFAOYSA-N 149.153 1.075 0 30 ADAC C[C@H](c1ccccc1)[C@H](O)CN 41046470 XJOFUFBSSUXTFV-PSASIEDQSA-N 165.236 1.110 0 30 ADAC COc1cc(Br)sn1 82387706 BXMCYASMVTVKHU-UHFFFAOYSA-N 194.053 1.914 0 30 ADAC O=C(O)c1cc(Cl)ns1 82404452 LUOIHYBOYDEPKE-UHFFFAOYSA-N 163.585 1.495 0 30 ADAC Cc1cnc(Cl)c(C(=O)O)n1 84252773 VXRLJJLRAAQBGN-UHFFFAOYSA-N 172.571 1.137 0 30 ADAC O=C(C1CCC1)C1CC1 84327138 FZJDDPBUCXPYOK-UHFFFAOYSA-N 124.183 1.766 0 30 ADAC in-vitro COC[C@H]1CCC(=O)C1 86528222 VODWVODTWFOXGS-LURJTMIESA-N 128.171 1.002 0 30 ADAC in-vitro C[C@H]1CC(=O)[C@@H]1C 88177399 GLVGZXHESDAIMP-CRCLSJGQSA-N 98.145 1.231 0 30 ADAC C#CC[C@@H]1CCCCN1C 114825413 PHIVNSVSEODOJD-SECBINFHSA-N 137.226 1.494 0 30 ADAC CN1CC[C@@H]([C@H](O)c2cccnc2)C1 6712503 QSINNZHLMQZOOX-GHMZBOCLSA-N 192.262 1.067 0 30 ADAC in-vitro O[C@@H]1CC[C@H]2CC[C@@H]1C2 17162721 PVDVHTXERCKKSW-BWZBUEFSSA-N 126.199 1.557 0 30 ADAC COC(=O)c1ccn2cc(C)nc2c1 34465619 RQPJPBWAUNBTIL-UHFFFAOYSA-N 190.202 1.429 0 30 ADAC CC(C)[C@@H](C)NC1CCOCC1 36304593 QZHZHYZTGJKRAP-SECBINFHSA-N 171.284 1.800 0 30 ADAC COC(=O)C1=C[C@H](C)[C@@H]1C 39087271 FTLVSCMZYSKIHQ-WDSKDSINSA-N 140.182 1.372 0 30 ADAC C[C@H]1NCCN2Cc3ccccc3[C@@H]12 39115364 MDAMQQBXDLUPFQ-BXKDBHETSA-N 188.274 1.535 0 30 ADAC C[C@H](CC1CCC1)C(=O)O 59534758 FAAJTMSAPUMRNB-ZCFIWIBFSA-N 142.198 1.897 0 30 ADAC c1cc2c(o1)CCCNC2 84234118 INHBEZLAWKRIEI-UHFFFAOYSA-N 137.182 1.315 0 30 ADAC in-vitro c1cc2nncc2c2[nH]occ12 95931525 UYBYFENGRBZCSZ-UHFFFAOYSA-N 159.148 1.704 0 30 ADAC CCC[C@@H]1[C@H](C)C12OCCO2 96328372 UYNCLUGVDYVORB-JGVFFNPUSA-N 156.225 1.796 0 30 ADAC C1=C2CC(=C1)n1ccnc12 100228029 NAFQQFVDGVBGJO-UHFFFAOYSA-N 130.150 1.525 0 30 ADAC Cc1ccc(C(=O)O)cc1S 125098042 DPQJKXZGOHWVCB-UHFFFAOYSA-N 168.217 1.982 0 30 ADAC CC(=O)[C@@H]1C[C@H](C)[C@H]1N1CCCC1 223537256 IQLSDZJGKWMPDI-INTQDDNPSA-N 181.279 1.696 0 30 ADAC N[C@@H]1CCCC=C1Br 238565983 POCMMXTXYWNSOI-ZCFIWIBFSA-N 176.057 1.776 0 30 ADAC CONC[C@H]1C[C@H]2CC[C@H]1C2 238852627 GPSNNBCHXFNDPK-XHNCKOQMSA-N 155.241 1.574 0 30 ADAC in-vitro NCc1nc2ccccc2cc1N 299889321 HQXSCNZWFIOBLQ-UHFFFAOYSA-N 173.219 1.276 0 30 ADAC NC[C@H]1CCCN1CC1=CCCCC1 33606194 PUVRPONDSAVLJE-GFCCVEGCSA-N 194.322 1.910 0 30 ADAC C=COc1cccnc1 34467103 XVLCUTZHQANEAO-UHFFFAOYSA-N 121.139 1.604 0 30 ADAC NCc1cn2ccc(Cl)cc2n1 74376304 BLXZRYWMAXIUSS-UHFFFAOYSA-N 181.626 1.446 0 30 ADAC O=C(O)c1nc(Cl)c2cccn2n1 82384772 QKMUJHCDBWPYJY-UHFFFAOYSA-N 197.581 1.081 0 30 ADAC Cc1sccc1N 82411786 WCSPBFKPKSAUFF-UHFFFAOYSA-N 113.185 1.639 0 30 ADAC in-vitro O=C(O)[C@@H]1C[C@]1(F)Br 137237026 VKMJVFKZHRAUSL-ZAFYKAAXSA-N 182.976 1.152 0 30 ADAC C[C@]1([C@@H]2CCCO2)C[C@@H]1C(=O)O 259283793 MLLVVTKWJRUSDI-FJXKBIBVSA-N 170.208 1.276 0 30 ADAC CC(F)(F)c1ncc[nH]1 2265384920 HLEHVMKAGWCVOZ-UHFFFAOYSA-N 132.113 1.521 0 30 ADAC CC(C)(CN)OCC(F)(F)F 17438741 ZZEPYFMTVXOILC-UHFFFAOYSA-N 171.162 1.303 0 30 ADAC CC(C)CCSCCOC=O 33607311 NDVUTZCIHBKAPP-UHFFFAOYSA-N 176.281 1.939 0 30 ADAC O=C1Nc2ccccc21 38281944 RCEGKZNHKLTDFI-UHFFFAOYSA-N 119.123 1.252 0 30 ADAC O=C(O)c1ncoc1C(F)(F)F 82396222 XRRZHYACDZYENX-UHFFFAOYSA-N 181.069 1.392 0 30 ADAC in-vitro CCOC(=O)c1cn(C(C)C)nc1C 114120987 KRFFWLKPAFNQGD-UHFFFAOYSA-N 196.250 1.949 0 30 ADAC CCOC(=O)N1C[C@H]2C=C[C@H]1C2 138344306 ATDSGTOQBZNMBS-YUMQZZPRSA-N 167.208 1.403 0 30 ADAC OCc1cccc([C@@H]2CCOC2)c1 212766025 MDRNIJCAIVQCLA-LLVKDONJSA-N 178.231 1.683 0 30 ADAC CC(C)O[C@H]1CCN[C@@H](C)C1 229552142 WLIWCCFSVLOCRP-IUCAKERBSA-N 157.257 1.552 0 30 ADAC CC(=O)SCCC1(O)CCC1 299805549 UFAPLDYPSGXKSZ-UHFFFAOYSA-N 174.265 1.571 0 30 ADAC OCCC(F)(F)C(F)(F)C(F)F 1536096812 WCHLZJSBOHCQAS-UHFFFAOYSA-N 196.090 1.905 0 30 ADAC COc1ccc2c(c1)C[C@@H](C)NC2 11597055 WINSKBCVCOHPQA-MRVPVSSYSA-N 177.247 1.729 0 30 ADAC C[C@H](N)[C@@H](O)c1cccc(Cl)c1 20216855 OYGPLKFNQHPTBG-IMTBSYHQSA-N 185.654 1.721 0 30 ADAC in-vitro CC1(C)[C@H]2C[C@H](CO)[C@](C)(N)[C@@H]1C2 32098963 VETFELSGHLFPFA-SJQPAMGKSA-N 183.295 1.378 0 30 ADAC CCN(C(C)=O)c1c(C)noc1C 39126152 WEZAKYKEQPPJCV-UHFFFAOYSA-N 182.223 1.664 0 30 ADAC NC[C@@H]1CCC[C@@H](CNC(=O)O)C1 39129699 ZRDRLCWQDMIXFB-HTQZYQBOSA-N 186.255 1.019 0 30 ADAC COC(=O)c1coc([C@@H](C)O)c1 98095362 ZGQVJSKZLNUNHL-RXMQYKEDSA-N 170.164 1.120 0 30 ADAC in-vitro CC(C)n1nncc1Br 213442469 QISQSNCSEWZPLF-UHFFFAOYSA-N 190.044 1.622 0 30 ADAC CC[C@H](C)C(=O)C[C@@H](C)O 224856770 UKFUYCIQFSPIHX-NKWVEPMBSA-N 144.214 1.373 0 30 ADAC O=c1[nH]nc(Cl)cc1C1CC1 236045627 NHEFFWSMUMCTEM-UHFFFAOYSA-N 170.599 1.301 0 30 ADAC O=C1CCC[C@]23OCC[C@@H]2C[C@@H]13 238594447 HIDDPGVSIZLTMV-WEDXCCLWSA-N 166.220 1.535 0 30 ADAC COC(=O)c1ccn(C2CCC2)n1 261252058 AHJQORZVIDSBAQ-UHFFFAOYSA-N 180.207 1.395 0 30 ADAC O[C@@H](CC[C@@H]1CO1)c1ccccc1 616582294 LEPCIFRJHUUARG-MNOVXSKESA-N 178.231 1.899 0 30 ADAC C[C@H](Cc1ccccc1)NO 2020043 LPZRPPBVFGJUOJ-MRVPVSSYSA-N 151.209 1.596 0 30 ADAC CCOCC(=O)Nc1ccccn1 5948382 XHARBTQXVHATSH-UHFFFAOYSA-N 180.207 1.057 0 30 ADAC O=C1CC2(CCCC2)CCN1 34075566 PFYZNKPGYLEESK-UHFFFAOYSA-N 153.225 1.457 0 30 ADAC CO[C@@H]1CCCC[C@H]1CN 35235962 WVPRQUYUVMSVTI-JGVFFNPUSA-N 143.230 1.150 0 30 ADAC CC(C)C[C@H](C(=O)O)N1CCCC1=O 36960889 CADKLWSMKRZJQX-MRVPVSSYSA-N 199.250 1.108 0 30 ADAC CN(C)c1ccc([S@@](=O)O)cc1 39214187 NVCSMBDGWPCWLG-UHFFFAOYSA-N 185.248 1.333 0 30 ADAC CC(C)CCC(=O)C(=O)O 39343638 CIBNXHHWVVKRDY-UHFFFAOYSA-N 144.170 1.076 0 30 ADAC in-vitro CC(C)(C)C[C@@H](N)CCO 44233856 QRTGHBWVLIUBDT-ZETCQYMHSA-N 145.246 1.132 0 30 ADAC O=C1CC[C@@H]2CCCN[C@@H]2C1 75540297 LGGHILDVIWBNJZ-IONNQARKSA-N 153.225 1.108 0 30 ADAC COc1ncnc2ccc(N)cc12 81593347 NBKOXXLRVBHDSO-UHFFFAOYSA-N 175.191 1.221 0 30 ADAC Brc1nc2ncncc2[nH]1 82048862 CVSGHIRICCUQKF-UHFFFAOYSA-N 199.011 1.115 0 30 ADAC COC1(C(C)=O)CCCC1 84253410 PUSDRNOYYGEAPY-UHFFFAOYSA-N 142.198 1.535 0 30 ADAC C[C@@H](C(=O)O)[C@@H](C)n1cccn1 86295587 FSJRNLJYUBBNBH-RNFRBKRXSA-N 168.196 1.165 0 30 ADAC CC1=C(C(N)=O)C(=N)/C(=C(\C)O)C1 100067902 IZNUDJXKIIQGHL-VNDWZNMCSA-N 180.207 1.044 0 30 ADAC O=C1OC[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 103831771 JUANJZAFSKJFAL-XAVMHZPKSA-N 166.220 1.596 0 30 ADAC C[C@H](N)C(C)(C)Cl 104633909 JFHSPHZVPIHHDL-BYPYZUCNSA-N 121.611 1.351 0 30 ADAC Cc1nc(C2CC2)no1 113838359 WDKZYIZOPSUVTQ-UHFFFAOYSA-N 124.143 1.255 0 30 ADAC CNCC1(C)C[C@H]2C[C@@H]2C1 126753686 WRECUQHNWPFXJO-HTQZYQBOSA-N 139.242 1.642 0 30 ADAC Nc1ccc2c(N)nccc2c1 142040944 FTEJISMJEPMEAC-UHFFFAOYSA-N 159.192 1.399 0 30 ADAC O=c1[nH]ccn2c3c(cc12)CCCC3 219864486 KFHAERGBPCQZCJ-UHFFFAOYSA-N 188.230 1.506 0 30 ADAC CC(C)(N)c1cc(C(F)(F)F)on1 238853222 IRSKYGXXIMIDOP-UHFFFAOYSA-N 194.156 1.887 0 30 ADAC in-vitro COC(=O)c1cnn(C2CCC2)c1 261003701 BUNJQMHHECBBNT-UHFFFAOYSA-N 180.207 1.395 0 30 ADAC O=C(O)[C@H]1C[C@H](c2ccccc2)CO1 306209259 BUKRJJVVTVELDY-VHSXEESVSA-N 192.214 1.644 0 30 ADAC C[C@H](CN(C)C)[C@@H]1CCCCN1 521398918 DHRZJGBMEWLHHB-ZJUUUORDSA-N 170.300 1.326 0 30 ADAC COc1ccc2c(c1)CCN(C=O)C2 38973844 KAICOAHKBXXZQA-UHFFFAOYSA-N 191.230 1.210 0 30 ADAC Cc1ccc(F)c([C@H](O)CN)c1 76166365 GQGWWLXECNNCBI-SECBINFHSA-N 169.199 1.126 0 30 ADAC Cc1cncc(-c2cc(N)no2)c1 85278583 SJABJJOUHSFAHF-UHFFFAOYSA-N 175.191 1.627 0 30 ADAC in-vitro CCN1C[C@H](C(=O)O)c2ccccc21 87655581 QWYZRQZJEYQYGJ-VIFPVBQESA-N 191.230 1.695 0 30 ADAC C1=COCC=CN=C1 96331040 PEKMXQCZRIQIII-UHFFFAOYSA-N 109.128 1.115 0 30 ADAC CO[C@@](C)(CC1CCC1)C(=O)O 219439365 QOYROKSZCIIHFP-VIFPVBQESA-N 172.224 1.666 0 30 ADAC CC(C)[C@@H]1CC(=O)N[C@@H](C)[C@H]1C 255996203 QCJLCDORHATVMG-VGMNWLOBSA-N 169.268 1.803 0 30 ADAC O=C(C(F)F)C(F)(F)F 1847421 WQAWXRFLNDAOON-UHFFFAOYSA-N 148.030 1.383 0 30 ADAC CN(C)c1cccc(OCCCO)c1 19786166 IXODHHLQCGJFBY-UHFFFAOYSA-N 195.262 1.514 0 30 ADAC C[C@H]1CCC[C@]1(C)C(N)=O 34329538 PDHWWZLGPNMAQS-XPUUQOCRSA-N 141.214 1.298 0 30 ADAC CC(C)[C@H]1[C@@H](N)[C@@H](C)[C@@H](C)[C@@H](N)[C@H]1C 38635754 HBMMSKPAUGPKSV-DDYHOKDCSA-N 198.354 1.835 0 30 ADAC COC1=NCC[C@H](C)CC1 39074085 AKWJIXUSCFEZGI-SSDOTTSWSA-N 141.214 1.851 0 30 ADAC CC(C)CN1C[C@H](C)NC[C@H]1C 39113780 QRUDEZKPVGCNGK-VHSXEESVSA-N 170.300 1.325 0 30 ADAC Nc1nc(CC2CC2)ns1 87580491 RSFRCXUEYUAELP-UHFFFAOYSA-N 155.226 1.073 0 30 ADAC CCOC(=O)[C@@]12CCC[C@@H]1NCC2 238797903 WDLSWCNLANLMAT-WCBMZHEXSA-N 183.251 1.082 0 30 ADAC CN[C@@H](C)[C@H](O)c1ccccc1O 1998380 CFEPSQISKFBCRD-XVKPBYJWSA-N 181.235 1.034 0 30 ADAC O[C@@H]1CCCC[C@@]12CCCNC2 4098593 POCJOGNVFHPZNS-ZJUUUORDSA-N 169.268 1.291 0 30 ADAC in-vitro Fc1ccc2oncc2c1 18617594 HSGGGOYVOYGCBE-UHFFFAOYSA-N 137.113 1.967 0 30 ADAC C[C@H]1COc2ccccc2[C@H]1N 35732313 ZZNNYMMLWMBZOR-XVKPBYJWSA-N 163.220 1.715 0 30 ADAC CC(=O)[C@@H](O)c1cccc(O)c1 38582901 DQKWSNSMBHOHLP-SECBINFHSA-N 166.176 1.015 0 30 ADAC CC(=O)Nc1nc([C@@H](C)N)cs1 39126494 QNSDVWWXVPXBGK-SCSAIBSYSA-N 185.252 1.121 0 30 ADAC CCOC(=O)CNc1ccc(F)cn1 41045406 BLRPJCSCDVNVJB-UHFFFAOYSA-N 198.197 1.196 0 30 ADAC CC(C)c1nc([C@@H]2CCCCN2)n[nH]1 41058553 OGSATULQVGXQLF-QMMMGPOBSA-N 194.282 1.743 0 30 ADAC CC[C@@](C)(CN)c1ccncc1 83962983 ISOHTTPMGOAWFY-JTQLQIEISA-N 164.252 1.708 0 30 ADAC c1oc2c3coc2c1[nH]3 100066727 ZVUCRCZTXIXTBN-UHFFFAOYSA-N 121.095 1.945 0 30 ADAC N[C@H]1CC[C@@H](OCC(F)(F)F)CC1 144081977 DGPHYMXDTCVORL-LJGSYFOKSA-N 197.200 1.835 0 30 ADAC CC(C)(C)[C@H]1C[C@@H](N)C1 146811298 WJAJWXKIHZNIQY-LJGSYFOKSA-N 127.231 1.770 0 30 ADAC COC(=O)c1c[nH]ccc1=S 196303143 RFJFIEVWCWJUTB-UHFFFAOYSA-N 169.205 1.531 0 30 ADAC Cc1nc2c(F)cc(Cl)cn2n1 953056813 RWLDJBUWWQYSIW-UHFFFAOYSA-N 185.589 1.830 0 30 ADAC CC(=O)NC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 2265360005 OFEZUSBZKMXQEU-ORZCXNSNSA-N 193.290 1.947 0 30 ADAC O=C(Nc1cccnc1)c1ccno1 1047724 DCIMYHGSDLOZRO-UHFFFAOYSA-N 189.174 1.322 0 30 ADAC O=Nc1cc[n+]([O-])c2ccccc12 6117704 HDODESNNQIATIS-UHFFFAOYSA-N 174.159 1.871 0 30 ADAC C[C@H]1CCc2nc(CN)sc2C1 11631696 BQHQALLUQDVGFA-LURJTMIESA-N 182.292 1.727 0 30 ADAC C1=C2CC(=NO2)c2occc2O1 39113125 NFEOZKNXDFGFBM-UHFFFAOYSA-N 163.132 1.638 0 30 ADAC CNCCCCOC(C)(C)C 52629534 XQBMIJADIRSPOX-UHFFFAOYSA-N 159.273 1.801 0 30 ADAC CONC1CCCC1 60249015 AVJXHUAZKABLLX-UHFFFAOYSA-N 115.176 1.080 0 30 ADAC in-vitro Cn1ccnc1[C@H]1CCC(=O)C1 70738512 BGKFWMRHNPHESE-ZETCQYMHSA-N 164.208 1.257 0 30 ADAC Cc1ccc(N)c(C(=O)O)c1F 75926014 UTVJOQFPELIFDL-UHFFFAOYSA-N 169.155 1.415 0 30 ADAC C1CNC[C@@H]2C[C@H]2C1 82411828 ZDBOYDPXSHAFFI-RQJHMYQMSA-N 111.188 1.006 0 30 ADAC COC(COC(C)(C)C)OC 85351110 CEZVNWLIOQWKGA-UHFFFAOYSA-N 162.229 1.420 0 30 ADAC COCC[C@H](N)Cc1ccco1 95348170 DUBKZSACBDUVPN-QMMMGPOBSA-N 169.224 1.186 0 30 ADAC in-vitro CN1CCc2nc(Cl)ncc2C1 107171835 MVHOEZNUVRCFMU-UHFFFAOYSA-N 183.642 1.118 0 30 ADAC CN[C@H]1CCCC1(F)F 108280665 LINSWJSGUBHXJI-YFKPBYRVSA-N 135.157 1.394 0 30 ADAC Cn1cc(Br)nc1C#N 224890238 QTPVVNCZZLQQTE-UHFFFAOYSA-N 186.012 1.054 0 30 ADAC CC(C)[C@@H]1[C@H](C)[C@H](N)[C@H](C)[C@H](C)[C@H]1N 256081257 HBMMSKPAUGPKSV-AFTWZWCASA-N 198.354 1.835 0 30 ADAC CCOC(=O)c1ccnc(C(C)C)n1 300722824 DLPSUUQTHFCBMV-UHFFFAOYSA-N 194.234 1.777 0 30 ADAC CC1(C)CO[C@@H](CC(=O)O)C1 606246623 SESQXVXDKFUAJW-LURJTMIESA-N 158.197 1.276 0 30 ADAC CC1CCN(N=O)CC1 5458158 AQIASOPYWNTZSK-UHFFFAOYSA-N 128.175 1.400 0 30 ADAC O=C(O)[C@]1(c2ccccc2)C[C@@H]1CO 6116548 PSMORJXEGALFGQ-KOLCDFICSA-N 192.214 1.021 0 30 ADAC CC(C)[C@H](O)[C@H](O)c1ccco1 32219790 PERKXPFCOVDSKA-DTWKUNHWSA-N 170.208 1.330 0 30 ADAC O[C@@H]1CCC[C@H]2C=CC=C[C@H]21 39059176 VFCHMBGAWCUDFR-OPRDCNLKSA-N 150.221 1.890 0 30 ADAC O=C1CN(C2CC2)c2ccccc2N1 39115324 JBTXAJAEEUNYJN-UHFFFAOYSA-N 188.230 1.608 0 30 ADAC CC1CCN(CC[C@@H]2CCCN2)CC1 42171732 LMOFFWBZFOZXEW-LBPRGKRZSA-N 196.338 1.860 0 30 ADAC in-vitro Cc1ccc(C2(O)CC2)cc1 54346731 RXURTCZBEWFHME-UHFFFAOYSA-N 148.205 1.976 0 30 ADAC Cc1ccc(CCCO)cn1 70651961 AFJHHIDLQVUQEK-UHFFFAOYSA-N 151.209 1.315 0 30 ADAC in-vitro Cn1cc([C@@H]2CC(=O)C2(C)C)cn1 88177446 PPKDLCQDSIQIQJ-QMMMGPOBSA-N 178.235 1.503 0 30 ADAC in-vitro CC(C)(C)OC(=O)C(C)(C)CO 116967299 RLFQMGRNOHPVPI-UHFFFAOYSA-N 174.240 1.347 0 30 ADAC N=C(NO)C1(c2ccc(F)cc2)CC1 145270049 HBSQPDCYOCJQLA-UHFFFAOYSA-N 194.209 1.813 0 30 ADAC C[C@@H]1CCN[C@H]([C@H]2CC[C@@H](C)O2)C1 238850660 CKEHXIUOLOMRFM-CHWFTXMASA-N 183.295 1.942 0 30 ADAC CC1(C)[C@@H]2CC(=O)[C@@](C)(O)C[C@H]21 306552503 ZPUQSQULULBFIN-XSSZXYGBSA-N 168.236 1.373 0 30 ADAC F[C@@]12CC[C@@H](CN1)C2 584883938 CQIBSAQBDRPJRE-RITPCOANSA-N 115.151 1.056 0 30 ADAC C[C@]1(C(=O)O)CCO[C@@]12CC2(F)F 950757294 PTAZIOFIOQWQFE-RQJHMYQMSA-N 192.161 1.275 0 30 ADAC Brc1cc2c(nn1)CCC2 2265384805 KIWNCSCPWXDJQD-UHFFFAOYSA-N 199.051 1.728 0 30 ADAC C1CC[C@@H]2CCO[C@H]2C1 5134039 DNZWAKVIOXCEHH-SFYZADRCSA-N 126.199 1.966 0 30 ADAC O[C@@H]1CC[C@H]2[C@H]3C=C[C@H](C3)[C@H]21 34088235 NZHBXAIWRAYMLP-SQXHDICFSA-N 150.221 1.579 0 30 ADAC Cc1n[nH]n2ncc(Cl)c12 39133793 KZMHFKZEBYFDRN-UHFFFAOYSA-N 156.576 1.019 0 30 ADAC C[C@H](CC(=O)O)C(=O)c1ccccc1 39246687 YBDWBJYRJYONCB-MRVPVSSYSA-N 192.214 1.980 0 30 ADAC in-vitro O[C@@H](c1cnccn1)C(F)(F)F 69049143 XPQOAMXGEIAXRT-YFKPBYRVSA-N 178.113 1.072 0 30 ADAC Fc1cc(Br)ncn1 72193268 XTEOWKUJSOSABJ-UHFFFAOYSA-N 176.976 1.378 0 30 ADAC O=C(O)[C@H](F)C1CCC1 88157889 XKGQKFCBGVZWMG-RXMQYKEDSA-N 132.134 1.209 0 30 ADAC O=C1C[C@@H]2CCC[C@]2(C(=O)O)C1 95643022 ODHAOFSDMDOEGL-RCOVLWMOSA-N 168.192 1.220 0 30 ADAC C[C@@H]1NC[C@H]2CCCC[C@H]21 104629709 KYHIDLQYBHDIJR-YIZRAAEISA-N 139.242 1.785 0 30 ADAC CC(=O)c1cnn(C2CCC2)c1 107328161 TVLZGXJPZSHDAP-UHFFFAOYSA-N 164.208 1.811 0 30 ADAC OCC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2O 136860078 PUFOBDWCLXCAPH-HAFSKFSBSA-N 182.263 1.166 0 30 ADAC COC(=O)[C@@H]1COc2ccc(F)cc21 140871360 ZOXRNCDTPJXOAI-MRVPVSSYSA-N 196.177 1.475 0 30 ADAC C=CC[PH](=O)CC=C 149406326 SEXMAJCJOIWOKW-UHFFFAOYSA-N 130.127 1.918 0 30 ADAC OC12CC(C3CCOCC3)(C1)C2 2265381484 NHMXBLCDGFQXGY-UHFFFAOYSA-N 168.236 1.328 0 30 ADAC O=C(O)C[C@@H]1CS[C@@H]2CCC[C@H]12 2265385022 QLGRXASDUOWIHC-BWZBUEFSSA-N 186.276 1.993 0 30 ADAC CC(=O)CSc1ccco1 5159712 VMOQMRASANYFMP-UHFFFAOYSA-N 156.206 1.961 0 30 ADAC NNc1ccc(OC(F)F)cc1 34963204 DHEGLGXMALZYDI-UHFFFAOYSA-N 174.150 1.574 0 30 ADAC in-vitro COC(=N)c1ccc(OC)cc1 37859071 JPCHJRKCOOXHTP-UHFFFAOYSA-N 165.192 1.667 0 30 ADAC CNc1cc(OC)ccc1C(=O)OC 39082918 DPACWBYMNFXWTB-UHFFFAOYSA-N 195.218 1.524 0 30 ADAC CON(CCCCC(C)=O)C(C)=O 39128447 LFHGKKPRSLALPO-UHFFFAOYSA-N 187.239 1.156 0 30 ADAC NCCc1ccc2c(c1)CCOC2 82398232 FJCRULKMEYVXQA-UHFFFAOYSA-N 177.247 1.261 0 30 ADAC Nc1ccc2c(c1)CCC[C@@H]2O 98095321 UOPYHMZDRXKRSV-JTQLQIEISA-N 163.220 1.639 0 30 ADAC in-vitro NC1([C@H]2CCCCO2)CCC1 258036260 OEPYQUPBIZCGEN-MRVPVSSYSA-N 155.241 1.437 0 30 ADAC Nc1cnc(Br)c(N)c1 307181470 RMLMMOGUWARCPJ-UHFFFAOYSA-N 188.028 1.009 0 30 ADAC COC1=NCCC[C@@H]1C1CCOCC1 616583293 YJTSAFTXQVHGLL-SNVBAGLBSA-N 197.278 1.868 0 30 ADAC O=C(O)C[C@H]1CC[C@@]2(CCNC2)C1 2265385712 IHCJTVQYZXUGIK-PSASIEDQSA-N 183.251 1.241 0 30 ADAC O=C(CCO)OCCc1ccccc1 5851613 ASEYDOIBHUMWAV-UHFFFAOYSA-N 194.230 1.155 0 30 ADAC CN(C)CCSc1ccc(N)cc1 37182484 KQZATKUQMFHKSV-UHFFFAOYSA-N 196.319 1.923 0 30 ADAC in-vitro CC(C)[C@H](N)CC(F)(F)F 42413224 IHZYNDVGXILSGV-RXMQYKEDSA-N 155.163 1.922 0 30 ADAC in-vitro Cc1cc([C@H](O)CN)ccc1F 49804943 BYIAKDOTQNJMKG-SECBINFHSA-N 169.199 1.126 0 30 ADAC CCc1nn(C)c(CO)c1Cl 84281677 CCGRWYYVECOFDH-UHFFFAOYSA-N 174.631 1.128 0 30 ADAC CC(F)(F)C1(CO)CCC1 213664858 WXZZGRXZXQCZJR-UHFFFAOYSA-N 150.168 1.804 0 30 ADAC Cc1ccccc1[C@@H](O)CF 219227182 ADDKLAMXTGXPOX-VIFPVBQESA-N 154.184 1.998 0 30 ADAC CC(C)(C)[C@H]1C[C@H](O)C1 238097238 QTUJAHPEPCHIKC-KNVOCYPGSA-N 128.215 1.803 0 30 ADAC Nc1cc2c(cn1)CCCCC2 238623420 FULCRTNBNQELSW-UHFFFAOYSA-N 162.236 1.933 0 30 ADAC CC[C@@H](CN)CC(F)F 334163769 DGTSKPORFCFIAJ-RXMQYKEDSA-N 137.173 1.627 0 30 ADAC C[S@](=O)Cc1ccc(F)cc1F 2265351428 JVYRCWCMQCUYRQ-LBPRGKRZSA-N 190.214 1.843 0 30 ADAC Cc1ccccc1Cc1n[nH]c(N)n1 6234578 QOSINSBQQNOWOB-UHFFFAOYSA-N 188.234 1.286 0 30 ADAC N[C@]1(C(=O)O)CC[C@@H]2CCCC[C@@H]2C1 26894926 FCWXRPOXFQYJOG-IQJOONFLSA-N 197.278 1.759 0 30 ADAC N[C@H]1CCc2cc(O)ccc2C1 27549885 QXGFZXONNHGLNR-VIFPVBQESA-N 163.220 1.208 0 30 ADAC CCC1=NCCn2c(C)cc(C=O)c21 34758975 UQIKQVZWPJPKQJ-UHFFFAOYSA-N 190.246 1.822 0 30 ADAC CNc1ccccc1CCO 35565044 LQUXNHDBCOAWLB-UHFFFAOYSA-N 151.209 1.263 0 30 ADAC CCn1c(N)nc2c(F)cccc21 37421189 LXJWNQPNZUXFKN-UHFFFAOYSA-N 179.198 1.778 0 30 ADAC CCC[C@@H](O)COC[C@H](O)CCC 38643351 MWYYZQGERICSFY-NXEZZACHSA-N 190.283 1.325 0 30 ADAC Cn1c(NN)nc2cc(F)c(F)cc21 59115691 JGIFDQKNJHUMCJ-UHFFFAOYSA-N 198.176 1.137 0 30 ADAC in-vitro N[C@H]1CCCC[C@]1(O)C(F)(F)F 68576956 KWSACQWMYUUSMV-NTSWFWBYSA-N 183.173 1.181 0 30 ADAC C=Cc1csc(N)n1 80343621 BAPHBBOWQSQDCE-UHFFFAOYSA-N 126.184 1.368 0 30 ADAC in-vitro O=C(O)c1cccc2nc(Cl)cn12 84251216 MSIZEWWKLZIOTG-UHFFFAOYSA-N 196.593 1.686 0 30 ADAC CC(C)C(=O)OCC(F)(F)F 114626399 TUSNFDARIILYPY-UHFFFAOYSA-N 170.130 1.748 0 30 ADAC Cc1cc(C)cc([C@@H](O)CO)c1 132837727 ADLFAFRZFUHITB-JTQLQIEISA-N 166.220 1.329 0 30 ADAC CC(=O)SC1CCC(=O)CC1 238125683 AOFHDFQIJHDWMW-UHFFFAOYSA-N 172.249 1.778 0 30 ADAC C=Cc1ncc(C(=O)OC)s1 642883876 QYORWSLJXJHLTH-UHFFFAOYSA-N 169.205 1.573 0 30 ADAC O=c1[nH]sc2ccc(F)cc12 6567508 YQPCUKYPWPUJHS-UHFFFAOYSA-N 169.180 1.729 0 30 ADAC COC[C@@]12C=C[C@@H](CC1=O)C2 6661285 FDMWTALBJHAXIG-CBAPKCEASA-N 152.193 1.168 0 30 ADAC COc1ccc2c(c1)CCOC2 21994495 BNMSWYFTVSETMF-UHFFFAOYSA-N 164.204 1.768 0 30 ADAC O=C(O)c1cnc2cccn2c1 40448615 ACLAUFPCYXSVEK-UHFFFAOYSA-N 162.148 1.033 0 30 ADAC NCc1cc(Cl)ncc1F 95642647 SENRYKNPHHVKHK-UHFFFAOYSA-N 160.579 1.333 0 30 ADAC NC1(c2cnn(-c3ccccc3)c2)CC1 257817317 CGEXZQLQOMQFAT-UHFFFAOYSA-N 199.257 1.820 0 30 ADAC C[C@@]12C(=O)NC[C@@H]1[C@@H]1CC[C@H]2C1 299805341 JRMJAZDGMFAQPH-JIOCBJNQSA-N 165.236 1.169 0 30 ADAC C[C@H]1CCC[C@H](CCN(C)C)N1 307335169 CFQFKQJQJSLRMN-VHSXEESVSA-N 170.300 1.469 0 30 ADAC CC(C)[C@H](N)CCOC(F)(F)F 690547704 AQTFQEFKGGPDFD-ZCFIWIBFSA-N 185.189 1.896 0 30 ADAC C[C@@H]1CC[C@@]12CCC2=O 2265385383 QTMCMLYRJLXFMX-HTRCEHHLSA-N 124.183 1.766 0 30 ADAC NCCSCC(F)(F)F 19428237 FEIDZWODBDNLIX-UHFFFAOYSA-N 159.176 1.241 0 30 ADAC in-vitro CC(C)CO[C@@H]1CCCC[C@H]1O 33637730 QYNMQOJKJIUWRX-NXEZZACHSA-N 172.268 1.963 0 30 ADAC CC(=O)C1CC=CC1 39067050 NSBBFZZSXMQBJJ-UHFFFAOYSA-N 110.156 1.542 0 30 ADAC CC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O 39072222 YIISOWBWPWUZDX-YUMQZZPRSA-N 168.192 1.242 0 30 ADAC C[C@H]1CN(C)CC(C)(C)N1C 39113541 VXHBTGABJJGZCU-QMMMGPOBSA-N 156.273 1.031 0 30 ADAC NCC=C(C1CC1)C1CC1 69049631 NOCPLYUYWOTLFR-UHFFFAOYSA-N 137.226 1.692 0 30 ADAC Nc1ccncc1-c1cncnc1 69841130 XPPVDNNUVZJFQC-UHFFFAOYSA-N 172.191 1.121 0 30 ADAC O=C1CCC[C@@H]1C1CC1 70736220 GEJYWQAQZMUVJL-SSDOTTSWSA-N 124.183 1.766 0 30 ADAC in-vitro C[C@](F)(C(=O)O)C(F)(F)F 90677995 VBBZFHVTLOINLW-VKHMYHEASA-N 160.066 1.362 0 30 ADAC COc1cncc(CCCO)c1 95883765 SQIZDEIFNHYNAI-UHFFFAOYSA-N 167.208 1.015 0 30 ADAC NC1(CC2CCC2)CC1 107395631 MFQIQPFTIJUALO-UHFFFAOYSA-N 125.215 1.668 0 30 ADAC Cc1cnn2c1N[C@H](C)CC2 235359134 HFWXKJZJXPYDAE-SSDOTTSWSA-N 151.213 1.396 0 30 ADAC C[C@H](Oc1ccc(F)nc1)C(=O)O 253189472 YVYRWZAWVAMIOB-YFKPBYRVSA-N 185.154 1.073 0 30 ADAC OC[C@@H]1CCC[C@H]2C[C@@H]21 306486025 WEFVLVDJOWTJDZ-FXQIFTODSA-N 126.199 1.415 0 30 ADAC O=C(O)[C@H]1CCC[C@H]2CCCN21 307200317 BRUFDUWNUGXYNA-JGVFFNPUSA-N 169.224 1.088 0 30 ADAC NC1(Cc2ccc(F)cc2F)COC1 705028120 UPFPIWANOJNOBO-UHFFFAOYSA-N 199.200 1.235 0 30 ADAC c1ccc(N2CCC2)cc1 5162405 JNWYXXQAOGBPNL-UHFFFAOYSA-N 133.194 1.897 0 30 ADAC COCc1csc(CN)c1 20439197 NURDYBWXGCIIBN-UHFFFAOYSA-N 157.238 1.353 0 30 ADAC FC(F)(F)c1nc2c([nH]1)CNC2 39132545 NUMWDUZBMFQOGA-UHFFFAOYSA-N 177.129 1.032 0 30 ADAC CC[C@@H]1CCOCC1=O 76572094 SJGRHFSBADOEGU-ZCFIWIBFSA-N 128.171 1.002 0 30 ADAC C[C@@H]1CC(=O)Nc2c(F)cccc2N1 86158801 XCYKGABJSFHMIM-ZCFIWIBFSA-N 194.209 1.968 0 30 ADAC C(=C1CNC1)c1ccccc1 86881823 YQAMJTBTZAPJQU-UHFFFAOYSA-N 145.205 1.673 0 30 ADAC N[C@@H]1CCCc2ccoc21 104566530 CCPGAJMLVWMBEP-SSDOTTSWSA-N 137.182 1.616 0 30 ADAC COC(=O)c1cc(F)ccc1S 122373514 LURYYKGKBIBXOY-UHFFFAOYSA-N 186.207 1.901 0 30 ADAC Cc1nc(C)c2c(n1)CCCC2 150033993 REYIABJQUIVCOD-UHFFFAOYSA-N 162.236 1.972 0 30 ADAC Cc1ccc(F)c2c1CCNC2 212219134 OWMOECWLUAEXIM-UHFFFAOYSA-N 165.211 1.780 0 30 ADAC CCSCCC(=O)N(C)C 220139508 MIYAYYZFSTVGFJ-UHFFFAOYSA-N 161.270 1.218 0 30 ADAC Cc1cccc(C[C@@](C)(O)[C@H](C)N)c1 306434259 ZKIJDFJYDZBELF-CMPLNLGQSA-N 193.290 1.636 0 30 ADAC O=C1CCC[C@]23OCC[C@H]2C[C@H]13 306506851 HIDDPGVSIZLTMV-XKSSXDPKSA-N 166.220 1.535 0 30 ADAC CC1=CC(=NNC(N)=S)CCC1 382425099 YSFRPMZEKVIQMF-UHFFFAOYSA-N 183.280 1.306 0 30 ADAC C[S@](N)(=O)=Nc1ccccc1 404839237 MBVDFRPXBKGNPQ-LLVKDONJSA-N 170.237 1.290 0 30 ADAC C[C@@H](CC(=O)O)CC(C)(C)C(=O)O 6020364 DWFUTNJGNBYHNN-LURJTMIESA-N 188.223 1.598 0 30 ADAC Cc1[nH]nc(N)c1-c1ccncc1 19046026 MUHMOPBFQRSENZ-UHFFFAOYSA-N 174.207 1.362 0 30 ADAC in-vitro CC(=O)[C@@]1(O)CCC(C)=C(C)C1 36437992 LIYCYUOBNCMNSE-SNVBAGLBSA-N 168.236 1.827 0 30 ADAC CCC1=NCCn2cccc21 39079874 MCXZHQYCAALTRZ-UHFFFAOYSA-N 148.209 1.701 0 30 ADAC Cc1nc(=S)c(C(=O)O)c[nH]1 39122421 YJLHVLXTNGJZNP-UHFFFAOYSA-N 170.193 1.146 0 30 ADAC NCC[C@H](C(=O)O)c1ccc(F)cc1 44544853 RWOXMKSQFNWKMT-VIFPVBQESA-N 197.209 1.343 0 30 ADAC COc1ccc(C2(N)CC2)c(OC)c1 71506328 WCBRRZPJOXUSPO-UHFFFAOYSA-N 193.246 1.652 0 30 ADAC C[C@@]1(c2ccccc2)CCN1 84179120 USHOGZQCCQEHGK-JTQLQIEISA-N 147.221 1.895 0 30 ADAC COC[C@@H]1NCc2ccccc21 86528199 LBQCTDLVDBBTNZ-JTQLQIEISA-N 163.220 1.477 0 30 ADAC Cc1ccccc1C1[C@H]2CNC[C@H]12 107124532 LXUUNHSVDPTANI-QWRGUYRKSA-N 173.259 1.928 0 30 ADAC CON[C@H](C)c1cccs1 132962033 FOULATQLWHNSMA-ZCFIWIBFSA-N 157.238 1.960 0 30 ADAC Cc1cccc(C)c1[S@](=O)O 147752981 ZNFZPVZIMPPAHS-UHFFFAOYSA-N 170.233 1.884 0 30 ADAC C[C@@H]1CCCC(N)=NC1 13779343 LMQWSKBESDEHJC-ZCFIWIBFSA-N 126.203 1.164 0 30 ADAC CCc1[nH]c(=O)sc1C 34669826 ICWPTIBZSSYWNH-UHFFFAOYSA-N 143.211 1.307 0 30 ADAC O=C(O)c1cnc2c(n1)CCCC2 38434165 SUKYBRCVFBSTNM-UHFFFAOYSA-N 178.191 1.054 0 30 ADAC C=C=Cc1cccnc1 39050851 PCHRPKKWHQPWGF-UHFFFAOYSA-N 117.151 1.880 0 30 ADAC COC1=CC=Cc2cnoc2O1 39113199 QJPPVRMNRPHSBG-UHFFFAOYSA-N 165.148 1.568 0 30 ADAC CC(C)(O)c1ccsc1 39326080 BNLFGMKWPSQWBT-UHFFFAOYSA-N 142.223 1.976 0 30 ADAC C[C@H]1CNc2ccccc2N(C)C1=O 71372546 OTZSLLCDQMWOKG-QMMMGPOBSA-N 190.246 1.711 0 30 ADAC in-vitro CC(C)(C)c1cc(CN)ccn1 82632678 WHIGWOSXOHAQMI-UHFFFAOYSA-N 164.252 1.838 0 30 ADAC COc1ccc(/C=C\[N+](=O)[O-])c(O)c1 83316986 GXJOVIFOJVFGES-PLNGDYQASA-N 195.174 1.648 0 30 ADAC CNc1cccc2c1OCO2 95913295 MGYHZFCWISJIMY-UHFFFAOYSA-N 151.165 1.457 0 30 ADAC CC(=O)[C@H](F)C(=O)C(F)(F)F 143258574 KYQWFCOSIWFZCC-VKHMYHEASA-N 172.077 1.045 0 30 ADAC O=C(O)C12CCCC(CCC1)[C@H]2O 196125045 KHPGKDWKHRWMSW-CCNFQMFXSA-N 184.235 1.402 0 30 ADAC CCn1ccnc1[Si](C)(C)C 197992681 MHRGOWACIKFFNH-UHFFFAOYSA-N 168.316 1.448 0 30 ADAC C1CO[C@H]([C@@H]2NCC23CCC3)C1 238857062 XYMUNDPNQNXVDR-IUCAKERBSA-N 167.252 1.308 0 30 ADAC in-vitro C[C@@H](O)c1c(F)cncc1F 306675814 ULPJPAKKTBZGSF-SCSAIBSYSA-N 159.135 1.413 0 30 ADAC O[C@H]1CC[C@H]1C1CCC1 704054246 WVKAZOCZPOTQSY-YUMQZZPRSA-N 126.199 1.557 0 30 ADAC CC(C)c1nc(CCN)cn1C 20439150 WARFRZLPCUUQJB-UHFFFAOYSA-N 167.256 1.045 0 30 ADAC COC(=O)[C@@H](C)C(C)C 32152256 YLXGEYQXFJAIBQ-LURJTMIESA-N 130.187 1.452 0 30 ADAC in-vitro CCc1nnc2c(C)ncc(C)n12 32220424 PFIAYICGLTURKV-UHFFFAOYSA-N 176.223 1.304 0 30 ADAC O=CO[C@@H]1CC[C@@H]2CCC[C@H]21 38646192 LIERIUBKWIGWPD-DJLDLDEBSA-N 154.209 1.738 0 30 ADAC O=[N+]([O-])C=C(Cl)Cl 38891548 CTFMCQGUXONREY-UHFFFAOYSA-N 141.941 1.540 0 30 ADAC in-vitro CCC(=O)N(C)C1CCCC1 45809736 FTDVPMUMWOKTSE-UHFFFAOYSA-N 155.241 1.797 0 30 ADAC Cc1ccc2nc(C(=O)O)oc2c1 75852179 SAIZHTVMICFHFA-UHFFFAOYSA-N 177.159 1.834 0 30 ADAC CC1(C)C[C@@H]1CC(=O)O 84253885 VFUARBOQJAZFBL-YFKPBYRVSA-N 128.171 1.507 0 30 ADAC in-vitro C[C@@]1(Cl)OC(=O)O[C@@H]1F 96341885 OXXIZWHRUMPOCP-ZAFYKAAXSA-N 154.524 1.404 0 30 ADAC CNc1nccc(C)c1F 104458390 CVRJJTIJKSHSTO-UHFFFAOYSA-N 140.161 1.571 0 30 ADAC O=C1CC[C@@H]2[C@H]3OCC[C@H]3[C@H]12 669371629 KZWFTXIJARWJJB-HMJBSVBGSA-N 152.193 1.000 0 30 ADAC COC(=O)/C=C/Br 5996723 HGOGNLOBEAIJAM-NSCUHMNNSA-N 164.986 1.068 0 30 ADAC C[C@@H]1Nc2cncnc2N[C@@H]1C 6067028 CALVHBWWYCZXKE-NTSWFWBYSA-N 164.212 1.091 0 30 ADAC C=Cc1cncc(C(=O)O)c1 14829607 TUEKKQIGYOTJRW-UHFFFAOYSA-N 149.149 1.423 0 30 ADAC O=C1CCCC[C@H]1CCCO 39189747 JPUCVMZNPZFTQD-QMMMGPOBSA-N 156.225 1.518 0 30 ADAC in-vitro Cc1csc2nccn12 75268417 SJBRBCLOEVPYQW-UHFFFAOYSA-N 138.195 1.704 0 30 ADAC NCC1(CF)CCC1 107264529 BDXAUFLNHCLNHH-UHFFFAOYSA-N 117.167 1.085 0 30 ADAC C1CC[C@H](C2CCNCC2)OC1 108288283 OLRZVFFCBMLQQX-SNVBAGLBSA-N 169.268 1.555 0 30 ADAC CS(=O)(=O)c1ncc(Cl)s1 142707246 ULEGZDMXFKKQAH-UHFFFAOYSA-N 197.668 1.200 0 30 ADAC COc1cc(N)c(OC)c(C)c1OC 145203167 RMKTWEGESQSYBS-UHFFFAOYSA-N 197.234 1.603 0 30 ADAC in-vitro O=C(O)c1ncc(C(F)F)s1 212790330 JISARHGHIQFCKY-UHFFFAOYSA-N 179.147 1.779 0 30 ADAC COC(=O)c1cnc(C)cc1OC 238329625 MXYUSCVVFZGUIS-UHFFFAOYSA-N 181.191 1.185 0 30 ADAC CCCCN1CCC[C@@H](O)C1 1596883 UISZWADDKPLXNW-SECBINFHSA-N 157.257 1.243 0 30 ADAC CC(C)S(=O)C(C)C 1690418 WFJXYIUAMJAURQ-UHFFFAOYSA-N 134.244 1.552 0 30 ADAC COc1ccc(Cl)c(C(=N)N)c1 14807438 XPODTQZMXIVPHL-UHFFFAOYSA-N 184.626 1.633 0 30 ADAC in-vitro C[C@@]1(Cl)CCC(=O)O1 33835185 GSMLOFYMRYAZLP-YFKPBYRVSA-N 134.562 1.278 0 30 ADAC CC(C)(C)[C@H]1CCC(=O)O1 34115224 JOOOWMKNPUTDKK-ZCFIWIBFSA-N 142.198 1.738 0 30 ADAC CCOC(=O)[C@H](N)C1CCCC1 50499190 QIHMFSRVNXGXQC-MRVPVSSYSA-N 171.240 1.067 0 30 ADAC COC1CCC(C)(CN)CC1 77261085 SXYCYEXBRKKWNV-UHFFFAOYSA-N 157.257 1.540 0 30 ADAC CCOCCC1(CN)CC1 82164564 XKUBJBFEFYEFTP-UHFFFAOYSA-N 143.230 1.152 0 30 ADAC in-vitro O=C(O)C[C@@H]1CCSC1 82408936 CQNGUSHCIYIMRK-YFKPBYRVSA-N 146.211 1.214 0 30 ADAC NCc1nc2ccccn2c1Cl 83253544 NBSIZJDUDSHRAP-UHFFFAOYSA-N 181.626 1.446 0 30 ADAC O[C@@H](C(F)F)C1CCOCC1 87687011 LHSSPQTVUHXJLV-ZCFIWIBFSA-N 166.167 1.039 0 30 ADAC c1ccc2c(c1)nc1cc[nH]n12 100178402 SCAVIRZESCFSPE-UHFFFAOYSA-N 157.176 1.816 0 30 ADAC C[C@@H]1CC[C@H]2[C@H](C1)N1CCN2CC1 256426306 JWAPEQMZRFCXDF-VWYCJHECSA-N 180.295 1.175 0 30 ADAC CS[C@@H]1CCC[C@H]1O 1596740 DTDFOIDPSQGYOX-PHDIDXHHSA-N 132.228 1.263 0 30 ADAC CCSc1ccc(N)nc1 19869646 CRLLBABPMFCSSO-UHFFFAOYSA-N 154.238 1.776 0 30 ADAC OC(=S)N1CCCCCC1 33986455 UGFSSCKCYPZCAO-UHFFFAOYSA-N 159.254 1.705 0 30 ADAC COc1ccc(C(=O)CF)cc1F 36438301 QDYRWKURPIEHFM-UHFFFAOYSA-N 186.157 1.987 0 30 ADAC CC(C)(C)OC(=O)N1CC=C[C@@H]1CO 38235247 RJLZUQYWPYTGAB-MRVPVSSYSA-N 199.250 1.154 0 30 ADAC COc1ccc(NC(C)=O)c(F)c1 39128697 KIUNVEDRTBINAG-UHFFFAOYSA-N 183.182 1.793 0 30 ADAC CC(=O)Cn1ncc2ccc(F)cc21 79065185 SXHKHMKEIAXLGR-UHFFFAOYSA-N 192.193 1.764 0 30 ADAC Nc1ncc(Cl)c(C(F)(F)F)n1 95830187 CTRPXMJZFLNZKW-UHFFFAOYSA-N 197.547 1.731 0 30 ADAC C[C@H](N)CN(C)Cc1ccccc1 97125331 AVTMHOATGUADSI-JTQLQIEISA-N 178.279 1.466 0 30 ADAC in-vitro C[C@@H](CC(=O)O)C(F)F 213587495 SMSZEQDQZWBCGO-VKHMYHEASA-N 138.113 1.362 0 30 ADAC OC[C@@]1(c2ccccc2)CCCO1 224379938 OQECMZVGOYNIPE-LLVKDONJSA-N 178.231 1.685 0 30 ADAC CO[C@@H]1CC[C@@H](C)[C@H](OC)O1 255964143 BDZBKFMSKWKPJT-GJMOJQLCSA-N 160.213 1.378 0 30 ADAC COC[C@H](C)[C@H](O)[C@H](C)[C@@H](C)OC 263589058 COXXWAIPCWHQKL-JLIMGVALSA-N 190.283 1.301 0 30 ADAC COC(=O)C[C@H]1CC[C@H](CN)CC1 397067310 AJTIAFZCKWPBBR-KYZUINATSA-N 185.267 1.315 0 30 ADAC Cc1cc(C)c2nc(N)n(C)c2n1 5160192 LJWIZYWODOIFBN-UHFFFAOYSA-N 176.223 1.167 0 30 ADAC COc1ccc([C@H](C)CN)cc1OC 6036548 RRARQHPQZWUMFW-MRVPVSSYSA-N 195.262 1.766 0 30 ADAC in-vitro CC(C)(C)c1cc(N)c(N)c(N)c1 14989329 JDGJAOKLGWCUHK-UHFFFAOYSA-N 179.267 1.731 0 30 ADAC CN1C(=S)Cc2cccnc21 38522859 PMIKSFDQARCBEP-UHFFFAOYSA-N 164.233 1.401 0 30 ADAC CC(C)(C)[S@](=O)c1cccc[n+]1[O-] 39117357 CHSXPJPSOSIKHS-ZDUSSCGKSA-N 199.275 1.226 0 30 ADAC C=CC(=C)OC(C)=O 39409999 PMOLKBNSJNLKGB-UHFFFAOYSA-N 112.128 1.249 0 30 ADAC CO[C@H](CN)c1cccc(C)c1 42967929 KKTWOADCPXNNGJ-SNVBAGLBSA-N 165.236 1.641 0 30 ADAC COc1ccc2c(c1)CCN(C)C2=O 59184082 SAGGRTJLERIQKK-UHFFFAOYSA-N 191.230 1.323 0 30 ADAC FC(F)(F)c1n[nH]c2c1CCOC2 66055007 AGJBKVPDGFHFLU-UHFFFAOYSA-N 192.140 1.501 0 30 ADAC CO[C@@H](C(=O)O)c1ccccc1O 75575843 MMBRQEDFVLANNZ-MRVPVSSYSA-N 182.175 1.164 0 30 ADAC in-vitro C[C@]1(C(=O)O)Cc2ccccc2N1 78205315 ITHZTEGECADJIH-SNVBAGLBSA-N 177.203 1.498 0 30 ADAC NCc1cccc2occc12 78316533 YQVDPDBPSDVIJS-UHFFFAOYSA-N 147.177 1.892 0 30 ADAC Nc1ccccc1[C@@H](O)C(F)(F)F 90225779 MEYKEXQUMCFNCS-SSDOTTSWSA-N 191.152 1.865 0 30 ADAC in-vitro CC[C@H](C)c1cnc(OC)cn1 104367822 WAMODMIVYBYMDN-ZETCQYMHSA-N 166.224 1.999 0 30 ADAC Cc1oc(Cl)nc1C(=O)O 115064194 SIFMSYWAVSUUSR-UHFFFAOYSA-N 161.544 1.335 0 30 ADAC COC(=O)c1cc2[nH]ncc2s1 203760378 XJFHCHXRJZRZKP-UHFFFAOYSA-N 182.204 1.411 0 30 ADAC OCC1(Br)CCC1 238695777 LTQJDTFEKCSGAG-UHFFFAOYSA-N 165.030 1.296 0 30 ADAC CS[C@H]1CCC1=O 307586467 PSTCGUAYMREYFN-YFKPBYRVSA-N 116.185 1.081 0 30 ADAC Cc1nn(C2CC2)cc1C=O 606246148 MWLCXTSVJIARPI-UHFFFAOYSA-N 150.181 1.339 0 30 ADAC CC(C)C[C@@H](C)[C@H](N)C(=O)O 1759506 ODXUKGZVQGQZIV-RQJHMYQMSA-N 159.229 1.081 0 30 ADAC CCCCC[C@H](O)COC=O 5820878 CGPQXTSYZUTIPW-QMMMGPOBSA-N 160.213 1.101 0 30 ADAC C[C@H](N)Cc1ccc(F)c(F)c1 19393347 GJEXOPSQWJWJRQ-LURJTMIESA-N 171.190 1.855 0 30 ADAC FC(F)(F)c1cnn2ccnc2n1 21994021 JHYXTDFPLCVQGD-UHFFFAOYSA-N 188.112 1.143 0 30 ADAC C[C@H](O)C(=O)Cc1ccccc1 34599163 RFHRXUDEWBOJCW-QMMMGPOBSA-N 164.204 1.179 0 30 ADAC in-vitro COc1cc(F)c([C@@H](C)N)c(F)c1 37903239 QMTBJBIVEQEOIX-RXMQYKEDSA-N 187.189 1.993 0 30 ADAC CCC[C@H]1C[C@@H](C(C)=O)CN1 39070100 FBHSJGHAMKZNSF-BDAKNGLRSA-N 155.241 1.354 0 30 ADAC C[C@H](O)c1ccc2nccnc2c1 39134417 AZJBZDWQJDRHNH-ZETCQYMHSA-N 174.203 1.683 0 30 ADAC Cn1cc2cc(F)ccc2n1 40448531 WZWLDIHQAIEQPV-UHFFFAOYSA-N 150.156 1.712 0 30 ADAC N[C@@H]1CCC[C@@H]2[C@H]1C2(F)F 57218831 KMCWIAYQAMMYGR-HSUXUTPPSA-N 147.168 1.379 0 30 ADAC N[C@H]1CCO[C@H](c2cccnc2)C1 69851065 PNXJMZAFZYHREV-UWVGGRQHSA-N 178.235 1.260 0 30 ADAC Cc1c(Br)[nH]ccc1=O 71603046 DXLGOXJFPYCJDI-UHFFFAOYSA-N 188.024 1.446 0 30 ADAC in-vitro O[C@@H]1CC[C@@H]2COCC[C@@H]2C1 76591685 UUEJVLZPIKOXDU-IWSPIJDZSA-N 156.225 1.184 0 30 ADAC O=C(O)C1(CC(F)F)CCOCC1 86341233 KQIYPTPUTRZOQV-UHFFFAOYSA-N 194.177 1.523 0 30 ADAC C[Si]1(C)CCCNCC1 199625226 KWEOZTVWBFWMKC-UHFFFAOYSA-N 143.306 1.688 0 30 ADAC O=C1CCc2cccnc2CC1 299805544 UCEOTVXDIIMOJK-UHFFFAOYSA-N 161.204 1.530 0 30 ADAC CCCCCC[C@@H]1OC[C@H](CO)O1 2039298 TYRXGKKCQUIWGI-VHSXEESVSA-N 188.267 1.691 0 30 ADAC endogenous,in-man C[C@H]1CC(=O)[C@@H]2CCCC[C@H]2N1 2585100 SEAPKWHFVCCJBB-DJLDLDEBSA-N 167.252 1.496 0 30 ADAC COC(=O)[C@](C)(CN)c1ccccc1 5370187 YOOMBTZPWPECKZ-LLVKDONJSA-N 193.246 1.076 0 30 ADAC in-vitro c1cncc(N2CCCC2)c1 22003853 OAIVFOKDDZHMOU-UHFFFAOYSA-N 148.209 1.682 0 30 ADAC CC(C)[C@H]1SC[C@@H]2CON=C21 32210095 CTDNOWFDQKVGLD-POYBYMJQSA-N 171.265 1.760 0 30 ADAC CC[C@H](O)c1nccs1 34743845 VRCSHNZIEDOOBA-YFKPBYRVSA-N 143.211 1.587 0 30 ADAC CN1CCC[C@H]1CCC1OCCCO1 35274732 NFOXOOFAVLABDA-JTQLQIEISA-N 199.294 1.624 0 30 ADAC Cc1cc2[nH]c(=O)cc(C)c2cc1N 95943605 AAUBSEKKJZBCJM-UHFFFAOYSA-N 188.230 1.727 0 30 ADAC in-vitro O=C(O)c1cc(O)nc(C2CCC2)n1 107250810 ADLOIBMNUAONDX-UHFFFAOYSA-N 194.190 1.148 0 30 ADAC O=C1CN[C@H]2CCCC[C@@H]2C1 148400103 DQGKLGLVTJAOTF-APPZFPTMSA-N 153.225 1.108 0 30 ADAC CC(=O)N(C)Cc1ccc(Cl)nc1 203092540 FFKDBDOYQUWIEU-UHFFFAOYSA-N 198.653 1.713 0 30 ADAC O=C(O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](C[C@@H]3O)[C@H]21 606573419 FORIVXAMKGSSHE-NSTDSTDXSA-N 196.246 1.114 0 30 ADAC CC(=O)Nc1ccc(O)c(S)c1 22062053 AZJGNWLMMCKLQJ-UHFFFAOYSA-N 183.232 1.639 0 30 ADAC CC(C)(C)Oc1ccc(CN)cn1 26516036 KFDNQGVJPWHBOK-UHFFFAOYSA-N 180.251 1.718 0 30 ADAC in-vitro O=C(O)c1nnc(-c2cccs2)o1 32009323 KUWOKWYCMLTQSN-UHFFFAOYSA-N 196.187 1.496 0 30 ADAC C[C@@H]1CCC[C@H](C(N)=O)[C@@H]1C 38522736 YLLLBPDHWVMPKE-PRJMDXOYSA-N 155.241 1.544 0 30 ADAC Cn1cnc(-c2ccc(N)cc2)c1 40543038 UUYZCLIPTGLPJF-UHFFFAOYSA-N 173.219 1.669 0 30 ADAC O=C(O)c1cccc(CF)c1 49588147 MZBVPNDZYNYTSW-UHFFFAOYSA-N 154.140 1.854 0 30 ADAC c1ccc(N[C@@H]2CCSC2)nc1 76604505 WUVURQVZXKENGN-MRVPVSSYSA-N 180.276 1.999 0 30 ADAC in-vitro OCCc1ccc2c(c1)CCOC2 84283688 MMNANHMMUCAIHR-UHFFFAOYSA-N 178.231 1.294 0 30 ADAC O=C(O)[C@@H]1CCC[C@H]1C1CC1 87926883 ROAPAKHSMGTKOT-JGVFFNPUSA-N 154.209 1.897 0 30 ADAC O=C1CC[C@H]2SCCS[C@H]12 90225674 RTWLIAGBLSHCBR-RNFRBKRXSA-N 174.290 1.567 0 30 ADAC in-vitro CC(C)N[C@@H]1CCO[C@@H]1C 132930890 ASZBQYJPHFHPHR-HTQZYQBOSA-N 143.230 1.162 0 30 ADAC Nc1ccc(C[C@@H](F)C(=O)O)cc1 144998476 XOLALOBQKOOKOJ-MRVPVSSYSA-N 183.182 1.234 0 30 ADAC CC(C)(C)OC(=O)[C@H]1NCC1(C)C 306517277 FPNMWOHVIDKJNO-SSDOTTSWSA-N 185.267 1.326 0 30 ADAC CCCCNC(=O)c1ccccc1O 5821313 JQBUMIBAURQBNA-UHFFFAOYSA-N 193.246 1.922 0 30 ADAC NCCCNc1ccccc1F 20232078 ALNRNQZBLBBDPF-UHFFFAOYSA-N 168.215 1.586 0 30 ADAC in-vitro C[C@@H]1CC(N)=NN1Cc1ccccc1 34767097 ZBWPNHVAEQZZBA-SECBINFHSA-N 189.262 1.553 0 30 ADAC in-vitro COCc1ccsc1 38885923 RCTIHQZIVLNKDZ-UHFFFAOYSA-N 128.196 1.895 0 30 ADAC CC(C)CCN1CCN(N=O)CC1 39115123 SHLVYPSIGFVQMP-UHFFFAOYSA-N 185.271 1.332 0 30 ADAC NC1(c2nccs2)CCOCC1 41059926 WNIZZYWWSGQBKU-UHFFFAOYSA-N 184.264 1.108 0 30 ADAC CC(C)[C@H](C)N[C@H](C)C(=O)O 49353714 VQCYYNPFCUFOPV-NKWVEPMBSA-N 159.229 1.094 0 30 ADAC CN(C)Cc1nc2cc(N)ccc2o1 63011964 UHEGQCHRSZABRL-UHFFFAOYSA-N 191.234 1.472 0 30 ADAC in-vitro CO[C@@H]1CCC[C@@H](CN)C1 69846042 WDZRIXASMZZTBL-HTQZYQBOSA-N 143.230 1.150 0 30 ADAC NNc1nc(Cl)cc(Cl)n1 89224401 SNZCSGCWUPBKEZ-UHFFFAOYSA-N 179.010 1.069 0 30 ADAC CN(C)[C@H]1CC[C@H](CN)CC1 101373749 AQRWDLOWHDZKAQ-DTORHVGOSA-N 156.273 1.066 0 30 ADAC O=COC[C@H]1CC=CCC1 33605679 ZICOSWDVLGBUAZ-QMMMGPOBSA-N 140.182 1.516 0 30 ADAC CO[C@@H](CN)C1CCCCC1 78500608 SAGXQEXZNLAHBA-VIFPVBQESA-N 157.257 1.540 0 30 ADAC NCC[C@H]1CCC(F)(F)C1 95829054 SPTONTYLFFKABR-ZCFIWIBFSA-N 149.184 1.771 0 30 ADAC O=C1CC[C@](C(=O)O)(C(F)(F)F)C1 146942974 SRSVWQYZKQZJEQ-LURJTMIESA-N 196.124 1.373 0 30 ADAC O=C1CCC2(CC1)C[C@@H]2C(=O)O 212322984 XWPWZXQXQJZMFU-SSDOTTSWSA-N 168.192 1.220 0 30 ADAC O=C1CC[C@H](C(F)(F)C(=O)O)C1 219509346 MMBDPIPNHYQSAE-BYPYZUCNSA-N 178.134 1.076 0 30 ADAC Clc1ccccc1CC1=NCCN1 71199 MLAOOFCCEBANQB-UHFFFAOYSA-N 194.665 1.884 0 30 ADAC O=C1CCCN1C=C(Cl)Cl 3604741 SARNSRKALHSLHM-UHFFFAOYSA-N 180.034 1.885 0 30 ADAC O=C1CC[C@H]2CCC[C@H]12 5134509 NZTVVUIIJPWANB-RQJHMYQMSA-N 124.183 1.766 0 30 ADAC COC(=O)[C@H]1CCC[C@H](C)C1=O 38350373 HRTRUKWLGPJUOM-BQBZGAKWSA-N 170.208 1.165 0 30 ADAC C[C@H]1Nc2c(N)cccc2NC1=O 39114071 GYUVGPGKWRYRNT-RXMQYKEDSA-N 177.207 1.021 0 30 ADAC Cc1cnccc1CCCN 44280134 LQARVRGPLPRMOX-UHFFFAOYSA-N 150.225 1.281 0 30 ADAC C[C@H](CC1CCOCC1)C(=O)O 52174623 CEOUEPSWAGACTL-SSDOTTSWSA-N 172.224 1.524 0 30 ADAC COCCC(=O)C(C)(C)C 52231652 FCIFDRVELHAWQD-UHFFFAOYSA-N 144.214 1.638 0 30 ADAC in-vitro CCS[C@H](C)C(N)=S 82164247 HDOSRIBDCCNWLE-SCSAIBSYSA-N 149.284 1.414 0 30 ADAC in-vitro CO[C@H]1CC(=O)C1(C)C 85504484 OJYREKZWVYDWKO-LURJTMIESA-N 128.171 1.000 0 30 ADAC NC1(C(=O)O)CCCCCCCC1 104396072 XJAOFYJEAVZJDG-UHFFFAOYSA-N 185.267 1.903 0 30 ADAC Fc1cccc2[nH]c3c(c12)CCNC3 107351210 GPYPXMKZIWAIHO-UHFFFAOYSA-N 190.221 1.953 0 30 ADAC in-vitro C1CC1[C@@H]1NC[C@H]1C1CC1 238852654 GXXBKVKRUVLOFW-IUCAKERBSA-N 137.226 1.394 0 30 ADAC NC[C@]1(CO)CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 256291678 GVGPFLIEYRRVKZ-NGDQXYMTSA-N 195.306 1.380 0 30 ADAC CN[C@H](C)[C@H](O)c1ccccc1O 1998381 CFEPSQISKFBCRD-XCBNKYQSSA-N 181.235 1.034 0 30 ADAC Cc1ccc(C[C@@H](C)N)cc1O 6071248 XWLXNPMITZDCHL-MRVPVSSYSA-N 165.236 1.590 0 30 ADAC N[C@H](C1CC1)[C@@H]1CCCCO1 17764644 MZAXHGASPQPTNW-DTWKUNHWSA-N 155.241 1.293 0 30 ADAC CN[C@@H]1CCC[C@H](OC)C1 34304468 BWXJXHZSSYDVQB-SFYZADRCSA-N 143.230 1.163 0 30 ADAC CCOC(=O)C(CC)(CC)CN 34404679 RKLOVNYPVLBMAB-UHFFFAOYSA-N 173.256 1.315 0 30 ADAC in-vitro C[C@H](CN)OC(C)(C)C 43514342 FUMQINKTMJGGNY-ZCFIWIBFSA-N 131.219 1.149 0 30 ADAC C1C[C@]2(CCSC2)CN1 51955336 OCRHRSROOZDUMT-ZETCQYMHSA-N 143.255 1.103 0 30 ADAC COCCc1cc(O)ccc1N 60155464 ZCDJINYJEUUFKR-UHFFFAOYSA-N 167.208 1.163 0 30 ADAC in-vitro C[C@H](N)[C@@H]1CCCN(C2CCC2)C1 69724539 QJHMDAYMKUALJA-VHSXEESVSA-N 182.311 1.598 0 30 ADAC in-vitro NCC1(C2CC2)CC1 82828815 BLOQUSDJULIXQE-UHFFFAOYSA-N 111.188 1.135 0 30 ADAC in-vitro C[C@H]1NCC[C@@H]1C(F)(F)F 98210111 QQXQZXDBICHVKM-UHNVWZDZSA-N 153.147 1.547 0 30 ADAC CC(C)Cc1c(C(=O)O)cnn1C 107128843 PEVCUXHOVVMUDQ-UHFFFAOYSA-N 182.223 1.317 0 30 ADAC CNCC1(C)C[C@@H]2C[C@H]2C1 126753942 WRECUQHNWPFXJO-YUMQZZPRSA-N 139.242 1.642 0 30 ADAC COC(=O)[C@H](OC)C1CCCCC1 138249015 SKLGNCQPZXKZIP-SECBINFHSA-N 186.251 1.755 0 30 ADAC C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCN2)C1 224261532 AMGNTQDPJICVPK-ZNSHCXBVSA-N 183.295 1.536 0 30 ADAC in-vitro Cc1cc(C)n(CCCN)c1 238458277 CMGFSOAWZMKIEI-UHFFFAOYSA-N 152.241 1.454 0 30 ADAC C[C@@H]1CC[C@H](O)[C@H]([C@H]2CCCN2)C1 238833286 AMGNTQDPJICVPK-YTWAJWBKSA-N 183.295 1.536 0 30 ADAC in-vitro C[C@@H]1C[C@@H](C)CC2(C1)OC(N)=NC2=O 3617427 OCLPDFZMHGEFPC-RNFRBKRXSA-N 196.250 1.053 0 30 ADAC COC[C@@H](O)c1ccccc1 32133949 DGDIVLMPQVYVGW-SECBINFHSA-N 152.193 1.366 0 30 ADAC C/C=C/C=C/CN 34236211 IGQDXHNZLXHDRZ-MQQKCMAXSA-N 97.161 1.077 0 30 ADAC NCc1ccc2c(c1)CCCN2 40410137 PVBQLBGOQLWTCV-UHFFFAOYSA-N 162.236 1.503 0 30 ADAC Cc1cc(-n2cccn2)ccc1CO 50583657 CUWOIZYXAVAGOI-UHFFFAOYSA-N 188.230 1.673 0 30 ADAC Cc1cc(C(=O)O)c(N)c(Cl)n1 82879359 VVQMHCJPACXIFX-UHFFFAOYSA-N 186.598 1.324 0 30 ADAC in-vitro COC(=O)CCC1CCOCC1 104679788 LOCAWSHQDKCXAU-UHFFFAOYSA-N 172.224 1.366 0 30 ADAC OCCC1(C(F)(F)F)CC1 498035811 IQUSQNGRCXYILE-UHFFFAOYSA-N 154.131 1.711 0 30 ADAC OCc1ccncc1C1CC1 17938987 DKIKNLVUNZZTFK-UHFFFAOYSA-N 149.193 1.451 0 30 ADAC C1CNC[C@@H](C2CCOCC2)C1 82401258 XZSBNFBGNDGGOL-JTQLQIEISA-N 169.268 1.413 0 30 ADAC Nc1cccc2cccn12 84305219 SCOOTROQJFWIIB-UHFFFAOYSA-N 132.166 1.522 0 30 ADAC CC(C)[C@@H]1C[C@H]1CO 88158545 VWGGMTJTUQQFDN-BQBZGAKWSA-N 114.188 1.271 0 30 ADAC in-vitro CCOC(=O)Cc1cc(Cl)ccn1 95760857 GRUNSNXHDJLWJE-UHFFFAOYSA-N 199.637 1.841 0 30 ADAC in-vitro CN(C(N)=O)c1nc2ccccc2[nH]1 95924333 NBXHYNNUYNBLNU-UHFFFAOYSA-N 190.206 1.078 0 30 ADAC COC(=O)[C@H]1C(=O)C[C@H]2CC[C@H]1C2 144860491 DMKROFLXNAWPQW-ACLDMZEESA-N 182.219 1.165 0 30 ADAC CCc1ccc2c(c1)C[C@H](N)C2 149219784 QFVLPPKNLMAKEX-LLVKDONJSA-N 161.248 1.675 0 30 ADAC in-vitro C[C@H](O)CC(=O)N1CCCC[C@H]1C 238425039 ZSMTYUYPNHHLAM-BDAKNGLRSA-N 185.267 1.158 0 30 ADAC O=C1CCCC(F)(F)C1 238666070 QURHHRJVPZWOAI-UHFFFAOYSA-N 134.125 1.765 0 30 ADAC F[C@@H]1CNC[C@H]1C(F)(F)F 724023296 MQDXGMRXKKUJFP-QWWZWVQMSA-N 157.110 1.106 0 30 ADAC COC1(CO)C[C@H](C)C[C@@H](C)C1 725345015 SPPSGPBQWBQRSP-RKDXNWHRSA-N 172.268 1.820 0 30 ADAC Cc1cc(=O)oc2cccc(O)c12 1639569 KZTGTVVRGQELJS-UHFFFAOYSA-N 176.171 1.807 0 30 ADAC CCCCOCCOCCC(=O)O 5514138 YOFIXNJYRMEPFD-UHFFFAOYSA-N 190.239 1.294 0 30 ADAC CNCc1cccc2c1OCCC2 34936279 VVCGFZWBAXPSIO-UHFFFAOYSA-N 177.247 1.731 0 30 ADAC in-vitro CC[C@H](N)Cc1ccccc1OC 36778922 YTEROTYXILFWNI-JTQLQIEISA-N 179.263 1.975 0 30 ADAC Cc1nc(C)c(=O)[nH]c1CC(C)C 38760880 CHZJKPGLMQFFIG-UHFFFAOYSA-N 180.251 1.585 0 30 ADAC CN(CF)C(F)(F)F 39077899 YSIJLSVLZRKRCR-UHFFFAOYSA-N 131.072 1.365 0 30 ADAC Nc1c(O)ccc2ccncc12 39119713 SPWRYHCBHFKKCL-UHFFFAOYSA-N 160.176 1.523 0 30 ADAC Cn1cc(CO)c(C(C)(C)C)n1 85017948 BNWMLWLFEURUHQ-UHFFFAOYSA-N 168.240 1.210 0 30 ADAC C[C@H](c1ccccc1F)[C@@H](O)C(=O)O 85446319 OCIAOSDNXJPIPE-HZGVNTEJSA-N 198.193 1.375 0 30 ADAC C[C@H](C(=O)O)[C@H](C)n1cccn1 86295589 FSJRNLJYUBBNBH-BQBZGAKWSA-N 168.196 1.165 0 30 ADAC CC1(C)CC[C@H](CC(=O)O)OC1 642882438 ZTRIBNICXAFAST-SSDOTTSWSA-N 172.224 1.666 0 30 ADAC FC/C=C/CF 2040638 ABBQDHANZQEWHT-OWOJBTEDSA-N 92.088 1.482 0 30 ADAC Cc1ccc2c(c1)[C@@H](C(=O)O)OCC2 2578670 VHRYDCBSDWJPQK-JTQLQIEISA-N 192.214 1.693 0 30 ADAC C[n+]1cccc([C@@H]2CCCN2N=O)c1 22063506 VILGPUXUMNZJNK-JTQLQIEISA-N 192.242 1.329 0 30 ADAC in-vitro CC(C)CN1C(=O)[C@@H]2C=C[C@H]21 39080252 PEGKPXVCUUNENU-HTQZYQBOSA-N 151.209 1.039 0 30 ADAC Cc1cc2c(cc1N)NCCC2 39136071 CHXREIASZTZWAT-UHFFFAOYSA-N 162.236 1.935 0 30 ADAC Nc1ccc2sc(C(=O)O)nc2c1 39930514 UZBNZSUUZBDAJY-UHFFFAOYSA-N 194.215 1.577 0 30 ADAC C[C@H](N)[C@H]1Cc2ccccc21 78724724 DPONYGSKPPXYQJ-OIBJUYFYSA-N 147.221 1.674 0 30 ADAC in-vitro Cc1oc(C2CC2)nc1CN 82631845 RXXPTBUNABTDMR-UHFFFAOYSA-N 152.197 1.319 0 30 ADAC in-vitro C[C@@H](CN)c1ccc(N(C)C)nc1 83273380 MPHPTEGYRCFLJJ-QMMMGPOBSA-N 179.267 1.210 0 30 ADAC Nc1ccc(C(=O)O)c(Cl)n1 95642372 USUMQEZUENCWOG-UHFFFAOYSA-N 172.571 1.015 0 30 ADAC CC[C@@]1(C)OCC(C)(C)N1[O] 103610324 QMRWLYIBEMOECY-MRVPVSSYSA-N 158.221 1.569 0 30 ADAC CCc1cc(N)n(C2CC2)n1 238309269 XXJVUSJTRJKSOJ-UHFFFAOYSA-N 151.213 1.363 0 30 ADAC CC[C@@]1(C)CC[C@H](CN)O1 307234434 DVUGBMIYXKFNQP-SFYZADRCSA-N 143.230 1.293 0 30 ADAC CCOC(=O)CCC(=O)C1CCC1 2379032 UCMAHFMOIJCKKO-UHFFFAOYSA-N 184.235 1.699 0 30 ADAC CCC[C@@H](O)C(C)(C)CO 3164162 BGQUJDPWPVVEGV-SSDOTTSWSA-N 146.230 1.166 0 30 ADAC CNCc1nc(C(C)C)cs1 3711101 PQKZAUQEMBDUKX-UHFFFAOYSA-N 170.281 1.986 0 30 ADAC CC1(C)[C@H]2C[C@@H](O)[C@](C)(O)C[C@H]21 3921420 AHVKNBRJVKCGKJ-OKJYPTKPSA-N 170.252 1.164 0 30 ADAC C[C@H]1CCC[C@@H](C2CC2)N1 18879384 PLCIYGHHBGNHLZ-CBAPKCEASA-N 139.242 1.927 0 30 ADAC C#C[C@@H](C1CC1)N1CCCC1 19047795 BMJQTADZZRLKDA-JTQLQIEISA-N 149.237 1.494 0 30 ADAC Nc1cnc2cc(Cl)ccc2n1 34080593 OBVIIEVSLRCJSF-UHFFFAOYSA-N 179.610 1.865 0 30 ADAC CCOC(OCC)n1cnc(C)c1 34446489 VFZOIDNJFRPVFD-UHFFFAOYSA-N 184.239 1.721 0 30 ADAC OC[C@H]1CCCN1CC(F)(F)F 50113871 DWDSSOCFCNITEP-ZCFIWIBFSA-N 183.173 1.005 0 30 ADAC Nc1nn(CC(F)F)c2ccccc12 54433276 FBNGPDJTZXOKDD-UHFFFAOYSA-N 197.188 1.884 0 30 ADAC Cn1ccc2c(N)cccc2c1=O 75564466 RGOCAJHJUPXFMV-UHFFFAOYSA-N 174.203 1.121 0 30 ADAC in-vitro CN(C)C(=O)N(C)c1cccc(N)c1 85955993 KVRGVFCXVNNRQI-UHFFFAOYSA-N 193.250 1.387 0 30 ADAC in-vitro S=C1CSCCCN1 104702954 OKRZTLFRADRWTI-UHFFFAOYSA-N 147.268 1.040 0 30 ADAC CC#CC=C(C)C 140847515 BTRDEJAUYPPKSS-UHFFFAOYSA-N 94.157 1.976 0 30 ADAC F[C@H]1CN[C@H](C(F)(F)F)C1 219238034 QDDKINDDOJXIML-DMTCNVIQSA-N 157.110 1.249 0 30 ADAC COC(=O)[C@@H]1CC2(CCCC2)CN1 238364193 YFROPDUDQLOOCA-QMMMGPOBSA-N 183.251 1.082 0 30 ADAC C[C@]12CCCN[C@H]1CCC2 258625586 XCKGAZROFBPRGX-IUCAKERBSA-N 139.242 1.929 0 30 ADAC NCC[C@@H]1CC(F)(F)C1(F)F 2265385766 QPCNUIYXLLDPFY-SCSAIBSYSA-N 171.137 1.626 0 30 ADAC NCc1c(F)c(F)c(F)c(F)c1F 5282315 BHRRPEQUXZLXBW-UHFFFAOYSA-N 197.106 1.841 0 30 ADAC CN(C)CCCNc1ccccn1 21038830 ATZQBNIEZZBOAJ-UHFFFAOYSA-N 179.267 1.445 0 30 ADAC C[C@H](OCC(C)(C)C)[C@@H](C)O 32218696 BUDPZWULIDBRBH-SFYZADRCSA-N 160.257 1.818 0 30 ADAC CS[C@H](C)SC(C)=O 32223640 DASBUXWBIYJTOR-YFKPBYRVSA-N 150.268 1.975 0 30 ADAC CC(=O)[C@@H]1C=C[C@H]([C@@H](C)O)C1 38948976 YOUAEBBNHHGPFO-BWVDBABLSA-N 154.209 1.149 0 30 ADAC Cc1cc2nc(N)c(N)nc2cc1C 39115302 KHIYQGLZPMKGGF-UHFFFAOYSA-N 188.234 1.411 0 30 ADAC CCc1nc[nH]c1Br 39133148 HZFDCSMOFCSNTO-UHFFFAOYSA-N 175.029 1.735 0 30 ADAC C[C@H]1COc2cccnc2N1 39136713 JVGOLPUBJYTGJS-LURJTMIESA-N 150.181 1.274 0 30 ADAC CC[C@@H]1COCCC1=O 76572089 AKAUOFGOKSBMMQ-ZCFIWIBFSA-N 128.171 1.002 0 30 ADAC O=C(O)c1cc(Cl)c(F)cn1 95761310 YSOAEDBOBCTWJB-UHFFFAOYSA-N 175.546 1.572 0 30 ADAC FC1(F)[C@@H]2CNC[C@H]2C1(F)F 616573608 GERIVTDMFIZMIH-QWWZWVQMSA-N 169.121 1.106 0 30 ADAC C[C@H]1C[C@@H]1CCCCN 705271830 YEBRZXZMOCCDMT-YUMQZZPRSA-N 127.231 1.771 0 30 ADAC Nc1cnn2cc(F)ccc12 953064188 RFMFTKBIUZPSNH-UHFFFAOYSA-N 151.144 1.056 0 30 ADAC CCCc1noc(C)c1C(=O)O 4335951 BIFKMKHXNIFTER-UHFFFAOYSA-N 169.180 1.634 0 30 ADAC O=C1C=CC2=CCCCN12 25935492 PMICPBCLWQIMMZ-UHFFFAOYSA-N 135.166 1.063 0 30 ADAC Cc1nn(C)c(Cl)c1CC(=O)O 26545319 WULDJVIAQHPPNX-UHFFFAOYSA-N 188.614 1.009 0 30 ADAC in-vitro NC1=N[C@@H](c2ccccc2)CCN1 27761047 MSTVJZDLSATUQJ-SECBINFHSA-N 175.235 1.036 0 30 ADAC COC(=O)[C@H]1C=CCC=CC1 39087748 ODQNESGJHJMJOD-MRVPVSSYSA-N 152.193 1.682 0 30 ADAC CNCc1cnc(C(C)C)nc1 54855490 OLAUAOOYNKSVGS-UHFFFAOYSA-N 165.240 1.319 0 30 ADAC in-vitro CCN(CC)c1cc(C)nc(N)n1 58826513 CXCNJODYKIKVCI-UHFFFAOYSA-N 180.255 1.213 0 30 ADAC NCC[C@H]1CCSC1 82410979 JHELYPMBPVVZBW-LURJTMIESA-N 131.244 1.088 0 30 ADAC in-vitro C[C@](O)(CN)C1CCCCCC1 82855694 QQMUXFKEMXNEIB-JTQLQIEISA-N 171.284 1.667 0 30 ADAC CCOC(=O)Cc1ccnc(F)c1 95762287 CSRGAOFBAGYDHR-UHFFFAOYSA-N 183.182 1.326 0 30 ADAC in-vitro C=C=Cc1ccc[nH]c1=O 95923322 IEGANOZEJOITLQ-UHFFFAOYSA-N 133.150 1.173 0 30 ADAC CC(C)N1CCC(c2c[nH]cn2)CC1 95935375 UOLJPPVDJCZFGD-UHFFFAOYSA-N 193.294 1.998 0 30 ADAC C[C@]12CN(Cc3ccccc3)C[C@@H]1N2 100103745 UMHJOLRQIBNFSJ-RYUDHWBXSA-N 188.274 1.233 0 30 ADAC C=C=COCCOCC 199878153 KDZQSGCERHYWOE-UHFFFAOYSA-N 128.171 1.338 0 30 ADAC CO[C@]1(C(=O)O)C[C@H]2CC[C@H]1C2 250470489 PTAZDOXQZAVYJY-ACLDMZEESA-N 170.208 1.276 0 30 ADAC CCc1cccc2c1[C@@](C)(O)C(=O)N2 15042425 BIEZABJQZMENGK-LLVKDONJSA-N 191.230 1.409 0 30 ADAC CCC[C@H]1C=NN(C)C1 32227092 SUETXQJIPUGALV-ZETCQYMHSA-N 126.203 1.334 0 30 ADAC CC(C)c1cnc(N)cn1 34204155 AZRMJEMKFCDJFU-UHFFFAOYSA-N 137.186 1.182 0 30 ADAC CC(=O)[C@H](C)C(C)C 37631674 QXHRQZNDMYRDPA-ZCFIWIBFSA-N 114.188 1.868 0 30 ADAC CCOC(=O)c1nc(C)sc1O 39121844 CRWRUDBKBQACPC-UHFFFAOYSA-N 187.220 1.334 0 30 ADAC CCC(CC)[C@@H](CN)C(=O)O 39135514 BHLXOVLBEFBILI-SSDOTTSWSA-N 159.229 1.082 0 30 ADAC COc1cc2c(cc1Cl)CNCC2 71494751 PTADXHYVQLXHNR-UHFFFAOYSA-N 197.665 1.994 0 30 ADAC CC(C)C[C@@H]1COCC1=O 76575458 NASALXLNFXKXLP-SSDOTTSWSA-N 142.198 1.248 0 30 ADAC Cc1nc2c(o1)CCC[C@H]2O 82407449 IYBVNUSUAZZVBZ-ZCFIWIBFSA-N 153.181 1.353 0 30 ADAC COC(=O)c1nc2[nH]ccc2cc1F 95919789 NMJJOFUWJAIFRF-UHFFFAOYSA-N 194.165 1.489 0 30 ADAC c1c[nH]c(CN2CCCC2)n1 95934948 GBPJHTQKCQYVFX-UHFFFAOYSA-N 151.213 1.006 0 30 ADAC C=Cc1cnc(N)cc1F 104582945 AWBJOOLZCYHXCJ-UHFFFAOYSA-N 138.145 1.446 0 30 ADAC COC(=O)[C@@H](C(C)=O)C1CCCC1 129953879 RQMOXDREVMXCFY-VIFPVBQESA-N 184.235 1.555 0 30 ADAC Cn1cc(N)c(=O)c2ccccc21 146445590 QZCPBAOSWIHOIW-UHFFFAOYSA-N 174.203 1.121 0 30 ADAC Cn1nnc(Br)c1Cl 204877376 RRIJNYQHVTTXEB-UHFFFAOYSA-N 196.435 1.231 0 30 ADAC Cc1cc2ccc(O)cc2oc1=O 14488849 ZLQJVGSVJRBUNL-UHFFFAOYSA-N 176.171 1.807 0 30 ADAC COc1ccc2nccnc2c1N 20417310 RFISOTMSBVCIHI-UHFFFAOYSA-N 175.191 1.221 0 30 ADAC CCCSc1ccc(N)nn1 21297416 HIHTWKYYVIBJPN-UHFFFAOYSA-N 169.253 1.561 0 30 ADAC CC(C)COC[C@H](C)OC[C@@H](C)O 33506162 IRMJKQPPTUZTNE-ZJUUUORDSA-N 190.283 1.445 0 30 ADAC C=Cc1cc(C)ncn1 39052269 HRYJVARCFPXMBH-UHFFFAOYSA-N 120.155 1.428 0 30 ADAC CCOC(=O)C1=C(C)CC1 39087228 SALUFYMOPCJHFP-UHFFFAOYSA-N 140.182 1.660 0 30 ADAC Oc1ccc(-c2c[nH]cn2)cc1 39233424 FUJXZMIUZAVJPP-UHFFFAOYSA-N 160.176 1.782 0 30 ADAC C[C@H]1CC[C@](C)(CN)C1 77260093 YZCFBICYFBSXMM-YUMQZZPRSA-N 127.231 1.771 0 30 ADAC CC(C)[C@@H]1O[C@H]1[C@H](O)C(C)C 96347597 NQKUHMCAOBVHQC-VGMNWLOBSA-N 158.241 1.427 0 30 ADAC O=C(O)[C@H]1Cc2ccc(F)cc21 98210219 FECFIGBNSKXRJS-QMMMGPOBSA-N 166.151 1.550 0 30 ADAC in-vitro COC(=O)[C@@H]1CC[C@@H]2NCCC[C@H]2C1 145469019 SJXGOEDSSXHJMU-AEJSXWLSSA-N 197.278 1.328 0 30 ADAC CC1=C2NC[C@H](C)N=C2CC1 204994738 SOVXDIYOTCZBAP-ZETCQYMHSA-N 150.225 1.487 0 30 ADAC CN[C@@H]1Cc2ccccc2[C@@H]1C 575503494 RVQPELSRWBJIAN-GZMMTYOYSA-N 161.248 1.934 0 30 ADAC c1ccc2c3c(ccc2c1)=NCN=3 27998263 KSCUPCPXMJTDRO-UHFFFAOYSA-N 168.199 1.050 0 30 ADAC CC(=O)[C@@H](C(=O)O)c1ccccc1 39410228 LDXZZEGPQASJSK-SECBINFHSA-N 178.187 1.444 0 30 ADAC C[C@@H]1CC[C@](C)(C(=O)O)C1 77260357 MNBGIYKPOPYYSB-SVRRBLITSA-N 142.198 1.897 0 30 ADAC in-vitro O[C@H](c1nccs1)C1CCNCC1 84362152 NEFLDEFRMOXPIT-QMMMGPOBSA-N 198.291 1.176 0 30 ADAC OCCc1cccnc1Cl 114998708 KNHQHJQPALERPQ-UHFFFAOYSA-N 157.600 1.270 0 30 ADAC CC(C)Oc1cc[nH]n1 142363334 MVHJDJIICMGNQT-UHFFFAOYSA-N 126.159 1.197 0 30 ADAC C[C@@H](Cc1ccccc1)NO 2020042 LPZRPPBVFGJUOJ-QMMMGPOBSA-N 151.209 1.596 0 30 ADAC CCCN1[C@H](C)CNC[C@H]1C 19801197 TYTITCUEUIIXNP-RKDXNWHRSA-N 156.273 1.079 0 30 ADAC Fc1n[nH]c2ncccc12 26053287 FBZIUTQKZSMFGD-UHFFFAOYSA-N 137.117 1.097 0 30 ADAC CCc1nc2ccc(N)cc2n1C 45238526 AGRBVLCRWVYMCE-UHFFFAOYSA-N 175.235 1.718 0 30 ADAC CC(C)(C)OC(=O)[C@H]1CCC[C@H]1N 82919608 TUOXUKFPVXCENT-JGVFFNPUSA-N 185.267 1.456 0 30 ADAC N[C@H](C1CCC1)[C@@H]1CCOC1 83121425 BLSQVGUJHULDJR-RKDXNWHRSA-N 155.241 1.150 0 30 ADAC in-vitro CC(C)(C)c1nocc1CN 83268585 ABWJOSNHFVFWSK-UHFFFAOYSA-N 154.213 1.431 0 30 ADAC C[C@@H]1CC[C@@H](C)N(CCN)C1 84045039 JBLDWYZIFBZKGQ-RKDXNWHRSA-N 156.273 1.066 0 30 ADAC in-vitro CC[C@](C)(CN)c1cnccn1 84428227 QRTJJULQIYYXDO-SECBINFHSA-N 165.240 1.103 0 30 ADAC Cc1csc(C(C)(C)C(=O)O)n1 84449387 AFXOTSUBCJEFPJ-UHFFFAOYSA-N 185.248 1.814 0 30 ADAC COC(=O)[C@@H]1C(=O)C[C@H]2CC[C@H]1C2 144860685 DMKROFLXNAWPQW-ZKWXMUAHSA-N 182.219 1.165 0 30 ADAC C1CC[C@H](CC2CC2)NC1 18855531 DJEGHPLRTLITBU-SECBINFHSA-N 139.242 1.929 0 30 ADAC CCc1c(C(F)(F)F)noc1N 26512552 AVUHGIKLRUJOBA-UHFFFAOYSA-N 180.129 1.838 0 30 ADAC in-vitro CCCC1=C[C@H]1C(=O)OC 39087256 MGEOIVSMHBUBCK-SSDOTTSWSA-N 140.182 1.516 0 30 ADAC N[C@@H]1CNC[C@@H](c2ccccc2)C1 44136181 RDKCGHQMCRKTCN-QWRGUYRKSA-N 176.263 1.091 0 30 ADAC CSCCCCCCN 70019557 HTQYVNNDNPYFCV-UHFFFAOYSA-N 147.287 1.869 0 30 ADAC Cc1ccc(N)cc1-c1cnn(C)c1 70994119 WJXOZTLEJLFKOV-UHFFFAOYSA-N 187.246 1.978 0 30 ADAC CC[C@H](O)c1ccc(F)nc1F 71625093 YVCDPMPCZQWJFV-LURJTMIESA-N 173.162 1.803 0 30 ADAC Fc1cccc(F)c1[C@H]1CCN1 78678237 ROJIOACHUHGMJK-MRVPVSSYSA-N 169.174 1.999 0 30 ADAC OCc1csc([C@H]2CCCO2)n1 83942433 PQEPDJZOAUULPP-SSDOTTSWSA-N 185.248 1.487 0 30 ADAC COC(=O)c1cc(OC)cnc1C 196111089 GDWODRIHINUYKJ-UHFFFAOYSA-N 181.191 1.185 0 30 ADAC COC(=O)c1ccc2c(c1)C[C@@H](C)N2 214713922 HYZHNGYHNZKLBW-SSDOTTSWSA-N 191.230 1.830 0 30 ADAC Cc1ccc(Cn2[nH]ccc2=N)o1 725325386 XXACXOCWQDZWPU-UHFFFAOYSA-N 177.207 1.245 0 30 ADAC COC(=O)N1C(=O)O[C@H]2CCC[C@@H]21 2265352166 UHSJDBVEQDBTAO-WDSKDSINSA-N 185.179 1.126 0 30 ADAC COc1cccc(CCNC(C)=O)c1 13741562 FLOPYZXYIGHBJL-UHFFFAOYSA-N 193.246 1.374 0 30 ADAC COc1ccc([C@H](O)C(C)=O)cc1 21996659 UVVXGUZSUNRWQG-SNVBAGLBSA-N 180.203 1.318 0 30 ADAC CC(C)C1C(=O)CCC1=O 34286158 WTEVTPRVVNSLTM-UHFFFAOYSA-N 140.182 1.191 0 30 ADAC CC(C)=CCCCO 36437478 KXKYVCJJVWNXQR-UHFFFAOYSA-N 114.188 1.725 0 30 ADAC COc1cccc(F)c1CCC(=O)O 75902137 ZHNDUZNFKUYUCM-UHFFFAOYSA-N 198.193 1.852 0 30 ADAC Nc1nc([C@H]2CCCOC2)cs1 96378846 UJLSUOOGNNHSOX-LURJTMIESA-N 184.264 1.619 0 30 ADAC O=C1[C@@H]2C[C@@H]3C[C@H](C2)C[C@@H]1[C@@H]3C(=O)O 215721825 QBIZJUSCCUELJR-QMGXLNLGSA-N 194.230 1.322 0 30 ADAC C[C@@H](CN(C)C)[C@H]1CCCCN1 521398917 DHRZJGBMEWLHHB-VHSXEESVSA-N 170.300 1.326 0 30 ADAC O=C(O)c1ccc(C2(F)CNC2)cc1 958719509 ILBQTYOMTVLFJY-UHFFFAOYSA-N 195.193 1.153 0 30 ADAC Cc1ccc2snc(C(N)=O)c2c1 170797 OGVKLTWKVWSOMS-UHFFFAOYSA-N 192.243 1.704 0 30 ADAC C[C@H]1C=CCC1 1680680 CXOZQHPXKPDQGT-LURJTMIESA-N 82.146 1.973 0 30 ADAC endogenous,in-man CCCNC[C@H](O)c1cccnc1 21996261 MJUNJSZNJODPKM-JTQLQIEISA-N 180.251 1.115 0 30 ADAC CC(=O)[C@H](C(=O)O)c1ccccc1 39410227 LDXZZEGPQASJSK-VIFPVBQESA-N 178.187 1.444 0 30 ADAC COCC[C@H](O)C(C)(C)C 52231768 NRNDHUQEQIUWIU-ZETCQYMHSA-N 146.230 1.430 0 30 ADAC in-vitro CC(C)C[C@@H](N)C(F)F 87687360 IVKWUHURIPNNIS-RXMQYKEDSA-N 137.173 1.625 0 30 ADAC O=C(O)[C@H]1CCCC[C@H](O)C1 107302171 KCWKIICOTHWYCL-BQBZGAKWSA-N 158.197 1.012 0 30 ADAC CO[C@@]1(C)CCC[C@H](N)C1 217776452 QHMVQXHECJWOIF-YUMQZZPRSA-N 143.230 1.293 0 30 ADAC Cc1ccc(Br)[nH]c1=O 238530821 HBQXIKRAXALHQE-UHFFFAOYSA-N 188.024 1.446 0 30 ADAC Cc1nc2c(F)cc(N)cc2o1 584645778 FCYIOJFFULKXCL-UHFFFAOYSA-N 166.155 1.858 0 30 ADAC Cc1cc2nc(N)nc(N)c2s1 16697749 OMZVNIPTHNFYMN-UHFFFAOYSA-N 180.236 1.164 0 30 ADAC COC(=O)[C@@H](C)CCCC(C)=O 21987960 HFLTZADIZWIVCK-ZETCQYMHSA-N 172.224 1.555 0 30 ADAC CCC[C@H](O)COC[C@@H](O)CCC 38643356 MWYYZQGERICSFY-UWVGGRQHSA-N 190.283 1.325 0 30 ADAC CONCc1ccc(F)cc1 38876345 RALQFAVJNYWIGJ-UHFFFAOYSA-N 155.172 1.477 0 30 ADAC CNCc1cn[nH]c1C(F)(F)F 83273036 ANJUKUXRQKJUAJ-UHFFFAOYSA-N 179.145 1.148 0 30 ADAC CON(C)C(=O)CC1CCC1 231284666 VHRWHCIVWSWPFQ-UHFFFAOYSA-N 157.213 1.196 0 30 ADAC CC1(C)[C@H]2CC[C@@H](C2)[C@H]1O 306396505 HXUXMDQJDDDOIJ-BIIVOSGPSA-N 140.226 1.803 0 30 ADAC CC(C)(CN)c1ncccc1Cl 307148761 QCJODKLCFPTMOI-UHFFFAOYSA-N 184.670 1.971 0 30 ADAC O=C(O)C[C@H]1CC[C@H](C(F)(F)F)O1 642835700 ITFXWGRSNFEWHS-RFZPGFLSSA-N 198.140 1.571 0 30 ADAC CC(C)OC(=O)[C@H]1CCC[C@@H](O)C1 34239575 DBBXNLQKVHOCBM-DTWKUNHWSA-N 186.251 1.489 0 30 ADAC C[C@]12CC[C@@H](F)[C@](C)(CO1)O2 39088835 ARLRMCKUUXVSJE-CSMHCCOUSA-N 160.188 1.640 0 30 ADAC CC(=O)[C@H](F)c1ccccn1 39125397 RMGDBJDAYXVVAT-QMMMGPOBSA-N 153.156 1.681 0 30 ADAC C=Cc1ccc(CCN)cc1 39241039 FXWRUNXMOLCZEE-UHFFFAOYSA-N 147.221 1.831 0 30 ADAC in-vitro CC(C)(C)[C@@H](O)CCC(=O)O 43372805 FVWZWJFENZDATQ-LURJTMIESA-N 160.213 1.258 0 30 ADAC C[C@H]1CNC[C@H]1C(=O)OC(C)(C)C 82558407 VIKTZZKIYNNAAO-JGVFFNPUSA-N 185.267 1.184 0 30 ADAC C[C@@H]1[C@H](N)[C@@H](C)[C@@H](C)[C@H](N)[C@H]1C 256081313 JYKLTPIGDOBKIA-JFFSLAIJSA-N 170.300 1.199 0 30 ADAC CNC1(CCO)CCC(F)(F)CC1 642860377 LYTVDRCRIBECFW-UHFFFAOYSA-N 193.237 1.536 0 30 ADAC COC(=O)[C@@H]1C(=O)CCC[C@H]1C 22004012 OTBYQIAPKOZUSE-SVRRBLITSA-N 170.208 1.165 0 30 ADAC CC[C@@H](CO)N(CC)CC 34185096 HZDMXYFSFGUCNO-QMMMGPOBSA-N 145.246 1.099 0 30 ADAC in-vitro COc1c(C)cc(N)cc1N 34333793 WERSDZKEJFOKJJ-UHFFFAOYSA-N 152.197 1.168 0 30 ADAC COC(=O)[C@@H](N)c1ccc(F)c(C)c1 50559055 XBZDGNQGPQULMN-VIFPVBQESA-N 197.209 1.307 0 30 ADAC C1CN[C@@H](C[C@H]2CCCO2)C1 69841582 NDVXMXRPJYOFMD-RKDXNWHRSA-N 155.241 1.308 0 30 ADAC COc1ccc(F)c(C(=O)O)c1N 133425822 LTFHIHJBGLJAHJ-UHFFFAOYSA-N 185.154 1.115 0 30 ADAC CCOC(=O)[C@@H]1C2CCC(CC2)[C@@H]1N 261038688 CFRDVZHAVFJIFL-BMNUFHGDSA-N 197.278 1.313 0 30 ADAC OCC1([C@H]2CCCCO2)CCC1 675050739 LVPXLYWSIZIFLJ-SECBINFHSA-N 170.252 1.718 0 30 ADAC Nc1cccc(C(=O)C(F)F)c1 686224746 VGLWUPPJLWVAPU-UHFFFAOYSA-N 171.146 1.717 0 30 ADAC NCCCCCCCF 2040764 UUQQOJIPZZOPGZ-UHFFFAOYSA-N 133.210 1.865 0 30 ADAC COc1cc2ccccc2[nH]c1=O 17111419 IWBDTVTUJSTDPU-UHFFFAOYSA-N 175.187 1.537 0 30 ADAC CCN(CC)C(=O)C(F)=C(F)F 33638520 SFVAUJPSCBBWBL-UHFFFAOYSA-N 181.157 1.932 0 30 ADAC CCc1cc(C(C)=O)nn1CC 39072050 CVSVOYOSJSDAGG-UHFFFAOYSA-N 166.224 1.668 0 30 ADAC Clc1noc(Cl)n1 39321498 MEQMSOHGNAUBMS-UHFFFAOYSA-N 138.941 1.376 0 30 ADAC CC(C)C1CC(CN)C1 83181588 IGCDLJICVQUWJS-UHFFFAOYSA-N 127.231 1.627 0 30 ADAC COC[C@@H]1CCCCNC1 95829716 LHJDQOHJZCKXRF-MRVPVSSYSA-N 143.230 1.023 0 30 ADAC in-vitro C1=Cc2ncncc2SC1 95935981 PHQVXPYZZSPBHC-UHFFFAOYSA-N 150.206 1.596 0 30 ADAC O[C@]12C[C@@H]1CN(Cc1ccccc1)C2 100650527 WAYNFUALTYDWRJ-NEPJUHHUSA-N 189.258 1.253 0 30 ADAC CCOC(C#CC(F)F)OCC 115199022 WQXFQPGUWVDSLW-UHFFFAOYSA-N 178.178 1.654 0 30 ADAC ONCCCCc1ccccc1 140281231 XUTPBEFGJJKJNC-UHFFFAOYSA-N 165.236 1.988 0 30 ADAC C[C@@H]1C[C@@H]2CC[C@@H](C(=O)O)CN2C1 306483409 MTPXNKUZUJZCAS-HLTSFMKQSA-N 183.251 1.191 0 30 ADAC COc1cc(CCO)c(OC)cc1C 2507553 VWMBBFIXQDZOSH-UHFFFAOYSA-N 196.246 1.547 0 30 ADAC CSc1nncs1 2517059 OYGMAHAEORYXIG-UHFFFAOYSA-N 132.213 1.260 0 30 ADAC C[C@H](O)CCCCC(=O)O 14454588 UBIZMIFHVVCVEJ-LURJTMIESA-N 146.186 1.012 0 30 ADAC in-vitro O=C(O)C1=COc2ccccc2O1 22204215 ROTKCPXNSAQNCI-UHFFFAOYSA-N 178.143 1.384 0 30 ADAC Oc1c(F)nc(F)c(F)c1F 39245587 SDPMRDRDIYTOPA-UHFFFAOYSA-N 167.061 1.344 0 30 ADAC Fc1ccc([C@@H]2CCN2)cc1F 78678095 HKVNWGNTUHFFFA-VIFPVBQESA-N 169.174 1.999 0 30 ADAC C1CNC[C@@H](C[C@@H]2CCOC2)C1 82457330 YESNEDJMLRFJMM-ZJUUUORDSA-N 169.268 1.413 0 30 ADAC in-vitro C[C@H]1CNCc2cccn21 84253694 LCONNNJMUCBRSP-ZETCQYMHSA-N 136.198 1.152 0 30 ADAC OCC[C@@H]1N=Nc2c(Cl)ncnc21 98090836 KQDAZBPEPNJBGI-BYPYZUCNSA-N 198.613 1.651 0 30 ADAC Oc1ccn2cccc2c1 100228391 JPHZXOMIVRMJNA-UHFFFAOYSA-N 133.150 1.645 0 30 ADAC COc1cc([C@H](C)N)c(F)cc1F 258165630 VIRDKXFXSULVKZ-YFKPBYRVSA-N 187.189 1.993 0 30 ADAC O=C(O)[C@@H]1CC[C@@H](C2CC2)C1 258539270 OIRDPYBJZUMZTQ-HTQZYQBOSA-N 154.209 1.897 0 30 ADAC C[C@@]1(CCO)C[C@]1(F)Cl 307369575 OTFVCYBXAGQFHI-PHDIDXHHSA-N 152.596 1.683 0 30 ADAC NCC1(c2ccncc2F)CC1 575520244 IWPJCKCVKGBSTI-UHFFFAOYSA-N 166.199 1.211 0 30 ADAC O=c1[nH]ccn1Cc1ccccc1 162276 MDHGKJCKJNPZKA-UHFFFAOYSA-N 174.203 1.225 0 30 ADAC Cn1cc([C@@H](N)C2CCC2)cn1 20476861 OWYCPUFNFNEFKJ-VIFPVBQESA-N 165.240 1.220 0 30 ADAC C1=C(c2ccccn2)CNC1 28873855 LTNXRYQFKLUIAU-UHFFFAOYSA-N 146.193 1.068 0 30 ADAC c1nc(C2CCNCC2)cs1 32006528 BUMORARINGMZLH-UHFFFAOYSA-N 168.265 1.610 0 30 ADAC in-vitro C[C@@H]1CC(=O)CS1 32164739 GYAWKNURSWKRNU-SCSAIBSYSA-N 116.185 1.081 0 30 ADAC in-vitro CN1C(=O)CC[C@H]1c1cccn1C 32220893 RSPGYZFTMZIFEC-VIFPVBQESA-N 178.235 1.318 0 30 ADAC CCCO[C@H](O)Cc1ccccc1 33606059 ZIIZEEWHNOONMF-NSHDSACASA-N 180.247 1.974 0 30 ADAC Cc1ccc2[nH]c(C)nc2n1 36220532 DMJJJHIFADRWEF-UHFFFAOYSA-N 147.181 1.575 0 30 ADAC Cc1nn(C(C)(C)C)cc1[C@@H](C)N 38343260 FQUDDGOENFKEQS-SSDOTTSWSA-N 181.283 1.966 0 30 ADAC in-vitro c1cnc2cc3nonc3cc2n1 39134301 AFPAWAIGEVKKOI-UHFFFAOYSA-N 172.147 1.166 0 30 ADAC NC[C@H]1CCCN1C1CCCCC1 39318918 FWZCSDNSXJJNLH-LLVKDONJSA-N 182.311 1.742 0 30 ADAC in-vitro Nc1cccc(-c2ccoc2)n1 44118956 WSIWFNXYWQANLD-UHFFFAOYSA-N 160.176 1.924 0 30 ADAC Cc1ccc(F)c([C@H](N)CO)c1 72197318 XPWDGWUFLXIZEJ-SECBINFHSA-N 169.199 1.126 0 30 ADAC O=C(O)CCc1ccnc(Cl)c1 83276525 YKZNQEUGUIJJGD-UHFFFAOYSA-N 185.610 1.752 0 30 ADAC Nc1cc([N+](=O)[O-])c(Cl)cc1O 147585621 IFLSOQSGEWOHAW-UHFFFAOYSA-N 188.570 1.536 0 30 ADAC CC(=O)c1snnc1C1CC1 202331285 ODWAEPCZHFUILH-UHFFFAOYSA-N 168.221 1.618 0 30 ADAC CNc1nc(Br)ns1 238347788 WJRWLSVOWUBUKE-UHFFFAOYSA-N 194.057 1.342 0 30 ADAC CC(=O)O[C@H]1CC[C@@H](N(C)C)CC1 514251778 SHNYZYZTYNYDGD-AOOOYVTPSA-N 185.267 1.422 0 30 ADAC Nc1cnn([C@@H]2CC2(F)F)c1 950757540 RHLZMATYLDITGM-RXMQYKEDSA-N 159.139 1.045 0 30 ADAC C[C@H](CCC(=O)O)C(C)(C)C(=O)O 3643926 GBURUDXSBYGPBL-ZCFIWIBFSA-N 188.223 1.598 0 30 ADAC C1=C[C@@H]2CCCN2C1 5600445 CSNWPSHAZNPDBA-SSDOTTSWSA-N 109.172 1.021 0 30 ADAC C=CC(=O)NC(=O)OCCCC 33605259 IUGOJGRUYWFWTO-UHFFFAOYSA-N 171.196 1.225 0 30 ADAC OC(=S)n1cccc1 34122853 WWJKIVQBQCQWDY-UHFFFAOYSA-N 127.168 1.179 0 30 ADAC CN(C(=O)O)C1CCCCC1 39080964 LAOTUIUQSXGKEW-UHFFFAOYSA-N 157.213 1.929 0 30 ADAC C[C@@H](N)C(=O)c1ccc(O)c(Cl)c1 39134961 DRQJRAGUCHRIMZ-RXMQYKEDSA-N 199.637 1.576 0 30 ADAC NC[C@@H]1CCCN1C1CCCCC1 39318919 FWZCSDNSXJJNLH-NSHDSACASA-N 182.311 1.742 0 30 ADAC in-vitro NOCCSc1ccccc1 39325659 SNOUISOFFNFLTM-UHFFFAOYSA-N 169.249 1.669 0 30 ADAC Nc1cnn(CC2CCC2)c1 40538972 JBCYDWWWDGLPBA-UHFFFAOYSA-N 151.213 1.265 0 30 ADAC CO[C@](C)(CN)C1CCCCC1 85100154 XHAYMRXKYHUSIC-SNVBAGLBSA-N 171.284 1.931 0 30 ADAC O=C(O)c1c(F)ccc2n[nH]cc12 89196332 QORYJQHEAIVCOI-UHFFFAOYSA-N 180.138 1.400 0 30 ADAC CCOC(=O)[C@@]1(C(C)C)CCNC1 98095523 IKMRYBGLRUERCT-JTQLQIEISA-N 185.267 1.185 0 30 ADAC in-vitro N[C@@H]1CCOCC12CCCC2 107399062 ZTNISPQVLTTZSF-MRVPVSSYSA-N 155.241 1.294 0 30 ADAC CN1N=CCc2c(Cl)ncnc21 147737248 VQJADVYUTTYLDD-UHFFFAOYSA-N 182.614 1.108 0 30 ADAC CC(C)(C)[C@@H]1CNCCOC1 201012069 GYJMXMKSVAIZKD-MRVPVSSYSA-N 157.257 1.269 0 30 ADAC COC(=O)C1=CNc2ccccc2C1 238316354 FQLQTNUWLFCKBJ-UHFFFAOYSA-N 189.214 1.712 0 30 ADAC N[C@H]1CCCC2(CC1)OCCO2 688269984 AFWJCWCYDMAUKA-QMMMGPOBSA-N 171.240 1.021 0 30 ADAC CC(C)(C)Oc1ccc(C(=N)N)cn1 20516585 TUBCSPBAZOTZFN-UHFFFAOYSA-N 193.250 1.543 0 30 ADAC in-vitro COc1nc(C)cnc1C(C)C 26672344 VALFOZLZVWSAPI-UHFFFAOYSA-N 166.224 1.917 0 30 ADAC CCOC(=O)[C@@]12CCCC[C@@H]1NCC2 34568521 FQUFXAQPMUKVFO-GXSJLCMTSA-N 197.278 1.472 0 30 ADAC CCOC(=O)[C@@H]1C[C@@H]1OC(C)(C)C 34589644 OVMSNDNUJFFSGU-SFYZADRCSA-N 186.251 1.753 0 30 ADAC COC(Cc1ccccc1)(OC)OC 37628378 ILUBBACPXXDRBI-UHFFFAOYSA-N 196.246 1.822 0 30 ADAC in-vitro CC(=O)[C@@]1(C)CCOC1 39068316 ZUENCOPVMCFMLO-ZETCQYMHSA-N 128.171 1.002 0 30 ADAC OCC(C1CC1)C1CC1 39184545 AAQNBBUSRZYARG-UHFFFAOYSA-N 126.199 1.415 0 30 ADAC in-vitro C[C@H]1CC[C@@H](C)CN1CCN 84045031 JBLDWYZIFBZKGQ-BDAKNGLRSA-N 156.273 1.066 0 30 ADAC in-vitro Cc1ncn2ccc(C(=O)O)cc12 84303786 FWVXPXNXHKTHMP-UHFFFAOYSA-N 176.175 1.341 0 30 ADAC in-vitro Cc1cnc2c(c1)NC(=O)C[C@@H](C)N2 86160815 XCJLRWAPEUWDTK-SSDOTTSWSA-N 191.234 1.533 0 30 ADAC CC1(C)CC[C@H](NN)C1 87772720 XTEHUBPZFBXEIK-LURJTMIESA-N 128.219 1.028 0 30 ADAC CC(C)c1ncc(C(N)=O)s1 113468627 UQJVIBNOYVGLIT-UHFFFAOYSA-N 170.237 1.365 0 30 ADAC Cc1cc2nc(N)cc(Cl)n2n1 115046308 VOWVPHOKWZLZLV-UHFFFAOYSA-N 182.614 1.273 0 30 ADAC O=Cc1cnc(OC(F)(F)F)cn1 238540645 NAEIPDVUIFXCDT-UHFFFAOYSA-N 192.096 1.188 0 30 ADAC CN(C)[S@@](=N)(=O)c1ccccc1 306747344 GBYIDZXKVPVBPS-GFCCVEGCSA-N 184.264 1.569 0 30 ADAC O=C(O)c1csc2c(O)ccnc12 2265384528 PONMMUCCAIMLKR-UHFFFAOYSA-N 195.199 1.700 0 30 ADAC CCCCOC(O)OCCCC 2003152 XJQDMYMQYMSZNX-UHFFFAOYSA-N 176.256 1.896 0 30 ADAC Cc1nc2ccccn2c1CCN 11570119 MJCSEYHIVVOVRA-UHFFFAOYSA-N 175.235 1.144 0 30 ADAC Oc1onc2c1CCCC2 20064349 XBTQLZRIEXEGJZ-UHFFFAOYSA-N 139.154 1.259 0 30 ADAC Cc1ccc2c(c1C)OCC2=O 32201533 WUYQXYWMHIBXMH-UHFFFAOYSA-N 162.188 1.879 0 30 ADAC NC(=O)CCCNCc1ccccc1 33606838 BSVWDTBXKSAPGF-UHFFFAOYSA-N 192.262 1.042 0 30 ADAC OC[C@@]12CCC[C@@H]1C2 34310566 HFQRRAIYOPRFHI-RQJHMYQMSA-N 112.172 1.169 0 30 ADAC O=C(Cc1ccccc1)[C@H]1CCCO1 38127048 JIXMTHYSMVUUBS-GFCCVEGCSA-N 190.242 1.977 0 30 ADAC Oc1ccccc1[C@H]1CCNC1 71482732 DFLVWVRCXSEXOY-QMMMGPOBSA-N 163.220 1.469 0 30 ADAC N[C@H](Cc1ccccn1)c1ccccn1 75601359 AYQJDJKPACQLKR-LLVKDONJSA-N 199.257 1.719 0 30 ADAC COc1ccc([C@H](N)CCN)cc1 78212134 FNIMSVNZPYBSLE-SNVBAGLBSA-N 180.251 1.044 0 30 ADAC NNc1cccc2ccncc12 82707649 KHDLLBBVACGDDG-UHFFFAOYSA-N 159.192 1.520 0 30 ADAC Cc1cnc(C(=O)O)c(Cl)c1 84845495 NLROYIQSXAGAQH-UHFFFAOYSA-N 171.583 1.742 0 30 ADAC CC(=O)[C@@H]1C=C[C@H](C(C)=O)C1 95923459 YFFBGERWBKBMBP-DTORHVGOSA-N 152.193 1.357 0 30 ADAC Oc1ccc2nc(Cl)ncc2c1 95935187 UNDBBQQPGZSXCD-UHFFFAOYSA-N 180.594 1.989 0 30 ADAC CN(C)c1cc(Cl)ncc1C=O 114804364 OHEXYGKQGSUNQM-UHFFFAOYSA-N 184.626 1.614 0 30 ADAC in-vitro C[C@H]1CCCC[C@@H]1OB1OCCO1 195761102 VOLVWRZXEXIWFP-IUCAKERBSA-N 184.044 1.613 0 30 ADAC COc1cc(/C=C/C(=O)O)sn1 306190239 FBXJZFWIOYXJNC-NSCUHMNNSA-N 185.204 1.250 0 30 ADAC C[C@@H]1O[C@H](C)[C@@H](C(=O)O)[C@@H]1C 307750907 LSYSGNQGDADILK-UCROKIRRSA-N 158.197 1.131 0 30 ADAC C[C@@H](O)CC(=O)c1ccccc1 6266835 IKOAVSIGNGDTNP-MRVPVSSYSA-N 164.204 1.640 0 30 ADAC C[C@H]1CC2(CCCC2)CN1 21998658 NPBBRURTAYRIQO-QMMMGPOBSA-N 139.242 1.929 0 30 ADAC Nc1cccnc1-c1ccncc1 34111666 IKQJZDGOMAJPBG-UHFFFAOYSA-N 171.203 1.726 0 30 ADAC in-vitro OC[C@]1(O)CCCc2ccccc21 38220600 CHIGLGUJZNKGLN-LLVKDONJSA-N 178.231 1.203 0 30 ADAC CCOC1=Cc2[nH]ncc2CC1 39376044 FDJPZJCDCKZDAU-UHFFFAOYSA-N 164.208 1.733 0 30 ADAC C[C@@](F)(C(=O)O)C(F)(F)F 90677993 VBBZFHVTLOINLW-GSVOUGTGSA-N 160.066 1.362 0 30 ADAC c1nc2cnncc2s1 104683557 MJZBGRODTLGTLT-UHFFFAOYSA-N 137.167 1.086 0 30 ADAC CC(C)[C@H]1C[C@H]2CON=C2CO1 238195675 KUBPDTBXNSBLDV-IONNQARKSA-N 169.224 1.434 0 30 ADAC OCCO[C@@H]1C/C=C/CCCC1 2265352315 CMUIWTRMODKTKL-XCRNYIDWSA-N 170.252 1.884 0 30 ADAC CC(=O)c1ccc(NN)cc1 3676532 KSCXBGRIQVSKJE-UHFFFAOYSA-N 150.181 1.175 0 30 ADAC in-vitro CC[C@@H](C)C(=O)N1CCCC1 5593186 GKEQXBDFWXTREG-MRVPVSSYSA-N 155.241 1.655 0 30 ADAC c1ccc2c3n(cc2c1)N3 39094955 SXXOPDPVUIVRCE-UHFFFAOYSA-N 130.150 1.830 0 30 ADAC Cc1cnn([C@@H](C)[C@@H](C)N)c1 41053926 FWIFESFSKDUADK-SFYZADRCSA-N 153.229 1.100 0 30 ADAC CCOC(=O)[C@](C)(CC)C(=O)O 75564247 YWSZGMNCVYAZHJ-MRVPVSSYSA-N 174.196 1.050 0 30 ADAC OC[C@@H]1CCOc2ccccc21 82557102 JCIBYIVDOVFNJS-QMMMGPOBSA-N 164.204 1.545 0 30 ADAC in-vitro OCC[C@@H]1CNc2ccccc2O1 140890335 GXQXVEVIMJXNLK-MRVPVSSYSA-N 179.219 1.242 0 30 ADAC C[C@H]1C[C@H](C)CC[C@@H]1C(N)=O 144860348 ANJKOOKVQNZPTQ-CSMHCCOUSA-N 155.241 1.544 0 30 ADAC c1cc([C@H]2NCC23CCC3)ccn1 306149875 DNWMMAOYBPXTNT-SNVBAGLBSA-N 174.247 1.896 0 30 ADAC in-vitro C[C@]1(C(=O)O)C[C@H]1C(F)(F)F 306399642 MVNRGPSCFHXBBA-WUJLRWPWSA-N 168.114 1.660 0 30 ADAC COC1C(C)(C)C(O)C1(C)C 307104250 IWGLREVJRBTNBB-UHFFFAOYSA-N 158.241 1.428 0 30 ADAC OC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21 675074065 WYMQSKOGYPUXDN-PQFOHKHZSA-N 138.210 1.271 0 30 ADAC COCc1csc([S@](=O)O)c1 2265384719 OWFRFOCNQWSYMP-UHFFFAOYSA-N 192.261 1.475 0 30 ADAC C[C@H](N)CCc1ccc(C(N)=O)cc1 33606445 UMPFJWRYLQLSTG-QMMMGPOBSA-N 192.262 1.065 0 30 ADAC COC(=O)c1cccc2oc(C)nc12 34330351 XDEABWGAOREBSR-UHFFFAOYSA-N 191.186 1.923 0 30 ADAC CC[C@H](C)CN(C)CCC(=O)OC 37173655 IZIMQTJDEPRQRT-VIFPVBQESA-N 187.283 1.527 0 30 ADAC CC(C)C[C@H]1CN1 39269697 KGHFQEDPQOKCSJ-LURJTMIESA-N 99.177 1.004 0 30 ADAC CCCOc1ccnc(Cl)n1 51848957 FCXXPNJXBIGVFF-UHFFFAOYSA-N 172.615 1.919 0 30 ADAC in-vitro O=C(O)[C@H]1CCC[C@@H]1n1cccc1 74305345 HUYGBGAIUUZRFX-IUCAKERBSA-N 179.219 1.914 0 30 ADAC COc1nc2cc(N)ccc2o1 74941934 UWCRCZVUSNLHCZ-UHFFFAOYSA-N 164.164 1.419 0 30 ADAC in-vitro N[C@@]1(Cc2ccccc2)CCOC1 83186627 AWLHFVHCXBABAA-LLVKDONJSA-N 177.247 1.347 0 30 ADAC CC[C@H](C)[C@@H](OC)C(=O)O 104712035 KLYDNPOWPQIVGF-NTSWFWBYSA-N 146.186 1.132 0 30 ADAC in-vitro O=C(O)[C@H]1CCOCC12CCCC2 107416745 XNBSGHVFSYOPIX-MRVPVSSYSA-N 184.235 1.668 0 30 ADAC CC1(C)C[C@@H](CCO)CCO1 118281323 FXLLSPORYNKBOX-QMMMGPOBSA-N 158.241 1.574 0 30 ADAC CCCc1cnc2c(N)cnn2c1 219485746 AELUYFXCQBYRDY-UHFFFAOYSA-N 176.223 1.264 0 30 ADAC O=C1CCC[C@]12CCCCO2 238589127 ZRWPOLCEDHTCBJ-SECBINFHSA-N 154.209 1.679 0 30 ADAC CCc1cncc(Br)n1 44119892 PXNAMPOICIOTHQ-UHFFFAOYSA-N 187.040 1.802 0 30 ADAC CNCCCOC(C)C 49800906 LFKFQHDZGFHGKP-UHFFFAOYSA-N 131.219 1.021 0 30 ADAC O=C(O)[C@H]1COc2ccc(F)cc21 59541071 RUVNVSVZHFURDN-ZETCQYMHSA-N 182.150 1.386 0 30 ADAC CC(=O)C1CCC(N)CC1 60257960 OAWDEBHBRYAASY-UHFFFAOYSA-N 141.214 1.093 0 30 ADAC O[C@H](Cc1ccccc1)C(F)F 83119891 BGEYWCYUHPALBR-MRVPVSSYSA-N 172.174 1.855 0 30 ADAC COc1cc(N)c(C)c(OC)c1 88190043 XNCGHPSDJDLXOW-UHFFFAOYSA-N 167.208 1.594 0 30 ADAC in-vitro Cc1c(C(=O)O)ccc2n[nH]cc12 89196983 VOXKUCDOHLZQPW-UHFFFAOYSA-N 176.175 1.570 0 30 ADAC COc1ccc([C@@H](N)C2CC2)cn1 95682623 ICJMORFGUUYTBT-JTQLQIEISA-N 178.235 1.500 0 30 ADAC Oc1[nH]c2ccccc2c1O 100067181 PGNRLPTYNKQQDY-UHFFFAOYSA-N 149.149 1.579 0 30 ADAC in-vitro C[C@@H]1CC2(CCCC2)C(=O)N1 238481794 NKQHQKRZLIPLTP-SSDOTTSWSA-N 153.225 1.455 0 30 ADAC C1[C@@H]2O[C@@H]3C[C@@H]4[C@@H]1[C@H]1C[C@H]4[C@@H]3[C@@H]21 239284864 CFOAUYKRGYUXNC-YBCHIBTMSA-N 162.232 1.676 0 30 ADAC CCC(=O)OC1CCCC1 5459206 MRKZAZMYXYSBDG-UHFFFAOYSA-N 142.198 1.882 0 30 ADAC Nc1ccc(-c2cncnc2)cn1 22200625 LQUXUXHZLUYFAX-UHFFFAOYSA-N 172.191 1.121 0 30 ADAC in-vitro CCCc1nc(C=O)c[nH]1 38220178 RJJUHCRCATVRBK-UHFFFAOYSA-N 138.170 1.175 0 30 ADAC C1=NC[C@@H]2C3=C4CC(=C43)[C@@H]2C1 96336323 WUNAMSYFXSSPAM-XNCJUZBTSA-N 143.189 1.717 0 30 ADAC NCc1cccc2c1CCC2 104640708 KHEAFXLBELPDBH-UHFFFAOYSA-N 147.221 1.634 0 30 ADAC COC[C@@H]1CCCNCC1 202215319 OFCJPUHUYWBTIH-MRVPVSSYSA-N 143.230 1.023 0 30 ADAC CCCCc1ncc(N)c(C)n1 300745035 OTNNWCACMWDIOD-UHFFFAOYSA-N 165.240 1.710 0 30 ADAC CC1(C)C[C@@H](CCN)CO1 307161071 FTQNJFXBQQFFEY-SSDOTTSWSA-N 143.230 1.150 0 30 ADAC Cc1noc([C@H]2CC[C@H](N)CC2)n1 575541153 BIOMFDHHARGJFB-ZKCHVHJHSA-N 181.239 1.363 0 30 ADAC FC1(F)[C@H]2CNC[C@@H]2C1(F)F 616573606 GERIVTDMFIZMIH-IMJSIDKUSA-N 169.121 1.106 0 30 ADAC O=C(O)C[C@H]1CC2(CCCC2)CO1 721848844 ULCXYGLVKWWCSQ-QMMMGPOBSA-N 184.235 1.810 0 30 ADAC C[C@@H]1C[C@](C)(Br)C(=O)O1 1556977 UIGUFPIRJDSCNF-XINAWCOVSA-N 193.040 1.475 0 30 ADAC CO[C@@H]1Cc2ccccc2[C@@H]1N 19257265 IGDBSYLULISNJI-ZJUUUORDSA-N 163.220 1.258 0 30 ADAC NCCC/C=C/CCCCCN 38647227 BFSPDSULNCBNTM-HNQUOIGGSA-N 170.300 1.801 0 30 ADAC COC(=O)[C@@H]1NCc2ccccc21 39204937 HAHSSOBUBYFYNE-SECBINFHSA-N 177.203 1.004 0 30 ADAC CC(C)(CO)Oc1ccccc1 41168033 NKDXWKRXGZNKFF-UHFFFAOYSA-N 166.220 1.836 0 30 ADAC O=C(O)[C@]1(c2ccccc2)CCO1 258542127 NQOWHXPMOCWYJH-SNVBAGLBSA-N 178.187 1.387 0 30 ADAC Cc1ccc(-n2ccc(O)n2)cc1 14985500 YCIYKQSGEUKDSZ-UHFFFAOYSA-N 174.203 1.886 0 30 ADAC CCOCCCNCC(F)(F)F 20054936 DEIGBSBKWBZKLS-UHFFFAOYSA-N 185.189 1.565 0 30 ADAC in-vitro CC[C@H]1CC=CC(=O)O1 38889653 PBTYTLMBTXXZJF-LURJTMIESA-N 126.155 1.268 0 30 ADAC C=C=CC[C@H]1OC1(C)C 39131767 WPPDUWTZYNQWJB-SSDOTTSWSA-N 124.183 1.895 0 30 ADAC C=Cc1cccnn1 39210047 DTYXUWCJYMNDQD-UHFFFAOYSA-N 106.128 1.120 0 30 ADAC Fc1ccc([C@@H]2CCNC2)nc1 74337990 AKEHUTABDJVOMC-SSDOTTSWSA-N 166.199 1.298 0 30 ADAC Cc1sncc1C(=O)O 82409522 CNCABJNNZWFJPP-UHFFFAOYSA-N 143.167 1.150 0 30 ADAC NCc1nnc(C2CCC2)s1 83963298 YEVOGYYZRGBNHL-UHFFFAOYSA-N 169.253 1.264 0 30 ADAC CC(C)(C)OC(=O)N1C[C@@H]2CN[C@H]1C2 95775091 DYLIZVJFSXHLGJ-JGVFFNPUSA-N 198.266 1.173 0 30 ADAC COC(=O)N1[CH]CCC1 113656365 RDAJHGCSCXBYQR-UHFFFAOYSA-N 128.151 1.010 0 30 ADAC Cc1nccn2ccnc12 196737337 GXNLHIOTOUQJHS-UHFFFAOYSA-N 133.154 1.038 0 30 ADAC O=C(O)c1cnoc1C1CCOCC1 257834996 KLMBOGLPUDIKHK-UHFFFAOYSA-N 197.190 1.267 0 30 ADAC NCCC(F)(F)C(F)F 20518362 ITMAWEQXKLVLOB-UHFFFAOYSA-N 145.099 1.236 0 30 ADAC CCc1nnc(CC)s1 33985924 BXVZVOBTUSLCIO-UHFFFAOYSA-N 142.227 1.663 0 30 ADAC Fc1cccc2c1cc1n2CCNC1 39115401 HOUMNZKXVJXHAL-UHFFFAOYSA-N 190.221 1.884 0 30 ADAC N[C@@H]1CC[C@@H]1c1nccs1 45823660 XUEABXITWAMPKU-NTSWFWBYSA-N 154.238 1.348 0 30 ADAC CCCc1cncc(O)c1 72192707 LAVZJGKJJZAPBI-UHFFFAOYSA-N 137.182 1.740 0 30 ADAC in-vitro COc1cc(O)c(N)cc1F 82474437 VTLGAGAJUQORSA-UHFFFAOYSA-N 157.144 1.122 0 30 ADAC CCCCc1noc(CC(=O)O)n1 86314810 QQTUKIOOHNNDIX-UHFFFAOYSA-N 184.195 1.039 0 30 ADAC CC(C)Cc1cccnc1CO 117986533 FKWWWWWOUBNXMM-UHFFFAOYSA-N 165.236 1.772 0 30 ADAC CCO[C@@H]1CC(=O)[C@@H]1SC 238855877 TUSXRUYHRHPWEQ-RQJHMYQMSA-N 160.238 1.096 0 30 ADAC in-vitro CC(C)NCl 2013006 IVXCVROGNYFLEO-UHFFFAOYSA-N 93.557 1.138 0 30 ADAC Nc1ccn2cccc2c1 18559838 JOIVPQPJUXGUBS-UHFFFAOYSA-N 132.166 1.522 0 30 ADAC C=CC[C@H]1CCCO1 34108014 XZDANOMTLOHFOZ-ZETCQYMHSA-N 112.172 1.742 0 30 ADAC C[C@H]1Cc2oncc2CN1C 39112872 DXRIOBCVWAQODN-LURJTMIESA-N 152.197 1.051 0 30 ADAC Nc1ccc2sc(=O)[nH]c2c1 45236046 RNIIVXCSQPGXAF-UHFFFAOYSA-N 166.205 1.172 0 30 ADAC O=C(C1CCC1)[C@@H]1CCOC1 83120242 CTCMLJPYZSTFSX-MRVPVSSYSA-N 154.209 1.392 0 30 ADAC in-vitro CCOC(=O)CCc1ccc(C=O)[nH]1 238270979 NUCSZXSQWSGCGT-UHFFFAOYSA-N 195.218 1.323 0 30 ADAC Cc1cnc2c(n1)CC[C@@H]2C 2510282 CTFGVWCFSGCLHZ-LURJTMIESA-N 148.209 1.835 0 30 ADAC endogenous,in-man Cn1nccc1C(C)(C)C 5355772 ALCTZBPSAKAYDD-UHFFFAOYSA-N 138.214 1.718 0 30 ADAC CC1(C)Oc2c(O)cccc2[C@@H]1O 5456161 CNFFSKAZCVPTPA-VIFPVBQESA-N 180.203 1.597 0 30 ADAC Cc1cnc2c(c1)NCC2 18532178 RYLATXGLBCLUBM-UHFFFAOYSA-N 134.182 1.358 0 30 ADAC CC(C)N(C)CCCCC(=O)O 20474626 DPVYCMVZICMVQZ-UHFFFAOYSA-N 173.256 1.582 0 30 ADAC COC[C@@H](N)c1cccc(OC)c1 22563590 HNSSQJYZMYXKDY-SNVBAGLBSA-N 181.235 1.341 0 30 ADAC COC(=O)C1=CC(C)=CCC1 39087717 XZQALEJBXGGWAC-UHFFFAOYSA-N 152.193 1.826 0 30 ADAC CC(C)C(=O)Nc1ncccc1O 39139476 OBUNTTCAECTQQP-UHFFFAOYSA-N 180.207 1.382 0 30 ADAC CC[S@@](=O)Cc1ccccc1 39203104 KCXODFMHDFXFSV-NSHDSACASA-N 168.261 1.955 0 30 ADAC Cc1nc2n(c1C(=O)O)CCCC2 49805625 GGUVIVYEMGGYCJ-UHFFFAOYSA-N 180.207 1.226 0 30 ADAC CC(C)COc1cncc(N)n1 87725194 VFAGARHXGQPEKA-UHFFFAOYSA-N 167.212 1.094 0 30 ADAC in-vitro OCc1ncsc1Br 98179783 ZUKFBXWPNACQLL-UHFFFAOYSA-N 194.053 1.398 0 30 ADAC in-vitro C=CSC 100053814 AMBKPYJJYUKNFI-UHFFFAOYSA-N 74.148 1.493 0 30 ADAC O=C(O)[C@H]1C[C@H]2CC[C@H]1C(=O)C2 139852689 VIEVQDSYBPQRLJ-QYNIQEEDSA-N 168.192 1.076 0 30 ADAC CC(=O)c1ccc(N)nc1Cl 145654107 PCQFZMNWMHNQBR-UHFFFAOYSA-N 170.599 1.520 0 30 ADAC O=c1[nH]ncc2c3n(cc12)CCCC3 219987962 IBUJIIGSHJTXTB-UHFFFAOYSA-N 189.218 1.061 0 30 ADAC CC(C)=CCC[C@@]1(C)O[C@H]1C(=O)O 5158752 BLQCRPVVVAHWGF-WCBMZHEXSA-N 184.235 1.975 0 30 ADAC Cc1ccc(C(=O)C=CC(=O)O)cc1 6009120 VNJMEFZKYZHWEO-UHFFFAOYSA-N 190.198 1.819 0 30 ADAC Clc1nc2ncnc(Cl)c2[nH]1 6320736 JQEATMFRJLJEIM-UHFFFAOYSA-N 189.005 1.660 0 30 ADAC CC(=O)[C@]1(O)CCC(C)=C(C)C1 36437991 LIYCYUOBNCMNSE-JTQLQIEISA-N 168.236 1.827 0 30 ADAC N[C@@H]1N=Nc2cccnc21 39051583 RZLALESOSDBMBJ-ZCFIWIBFSA-N 134.142 1.136 0 30 ADAC CSC1=N[C@H](C)CCC1=O 39059903 MVNYYKGWILAUDJ-RXMQYKEDSA-N 157.238 1.499 0 30 ADAC COC(=O)c1nc(C(C)(C)C)[nH]c1N 39084328 LMYNZPQKTKONRK-UHFFFAOYSA-N 197.238 1.076 0 30 ADAC CNc1cnc(C(C)C)nc1C(=O)O 50363096 UPGVPDNSYVSTHP-UHFFFAOYSA-N 195.222 1.340 0 30 ADAC CCc1ccc(C(=O)O)c(OC)c1 59286145 YFSSJMUFERUXAC-UHFFFAOYSA-N 180.203 1.956 0 30 ADAC CC(C)(O)CCNC1CCCC1 86234941 NNFSYXSUOANRKZ-UHFFFAOYSA-N 171.284 1.680 0 30 ADAC NC(=O)c1c(N)cc(Cl)cc1F 116069562 FLUQFTOEORJHGR-UHFFFAOYSA-N 188.589 1.160 0 30 ADAC FC(F)(F)c1cnco1 145957323 VTFXKJADNVMIIB-UHFFFAOYSA-N 137.060 1.693 0 30 ADAC C[C@@]1(F)CCCC1=O 197465814 ARFJWCAOPXMQOX-ZCFIWIBFSA-N 116.135 1.468 0 30 ADAC CCOC(=O)[C@](C)(CN)CC(C)C 233988632 VRCPYQWZCVCQLI-JTQLQIEISA-N 187.283 1.561 0 30 ADAC C[C@H](O)CC1C[C@@H]2CC[C@H](C1)N2 258493091 KKLNAJIAZORMQB-BFARCFIYSA-N 169.268 1.288 0 30 ADAC CC(C)(C)OCCCO 2545290 GHTWMSKPKHLXPE-UHFFFAOYSA-N 132.203 1.184 0 30 ADAC CC1(C)[C@H]2C[C@](C)(N)[C@H](CO)C[C@H]21 32098965 UIVLCNRJEOFOLI-DKIAZLNASA-N 183.295 1.378 0 30 ADAC CCOC(=O)N1CC2CC1C2 38995677 ALQLPOIEXYPRDA-UHFFFAOYSA-N 155.197 1.237 0 30 ADAC NC(=S)CC1CCCC1 48732746 MNTQEAZDFBBJHM-UHFFFAOYSA-N 143.255 1.853 0 30 ADAC in-vitro OC[C@@H](F)C1CCCC1 108280490 FMVBBOWOYABPMF-SSDOTTSWSA-N 132.178 1.507 0 30 ADAC CN(C)C[Si](C)(C)c1ccccc1 196644183 YWEUYNRHLCXDKJ-UHFFFAOYSA-N 193.366 1.703 0 30 ADAC COC(=O)N[C@]12CCC[C@@H]3[C@H](CC1)[C@@H]32 263589573 NGEPCLPQUYYYDU-PKIKSRDPSA-N 195.262 1.921 0 30 ADAC O=C(O)C1(F)CCC(F)(F)CC1 642883443 XBVSHLUDRLTMRJ-UHFFFAOYSA-N 182.141 1.989 0 30 ADAC O=c1cc2cccccc-2o1 1565792 LBFAKLHYVDQHRO-UHFFFAOYSA-N 146.145 1.745 0 30 ADAC C[C@@H](N)Cc1ccc2c(c1)OCCO2 5920570 HDECLNXLHDXDKE-MRVPVSSYSA-N 193.246 1.348 0 30 ADAC Cc1cncc2cnccc12 24602295 ZOUQPHQOJNSPAH-UHFFFAOYSA-N 144.177 1.938 0 30 ADAC O=Cc1ccn2c1CCCC2 24721579 SICWVWHRWGSVDO-UHFFFAOYSA-N 149.193 1.637 0 30 ADAC CCc1scnc1C(C)=O 32161980 MLQBANLPAYVLSE-UHFFFAOYSA-N 155.222 1.908 0 30 ADAC CC(=O)O[C@@H]1COc2ccccc2C1 32168194 FSXDRJLJQCWABZ-JTQLQIEISA-N 192.214 1.553 0 30 ADAC CC(=O)[C@@]1(C)OCCS1 39069803 SYMASUKKWSFGEX-LURJTMIESA-N 146.211 1.055 0 30 ADAC CC(=O)N(C(C)=O)c1ccccc1F 39953847 ATGOKUDTNWOJRK-UHFFFAOYSA-N 195.193 1.725 0 30 ADAC CCc1noc(C)c1N 83255301 ZJNDKSBHNLJXEN-UHFFFAOYSA-N 126.159 1.128 0 30 ADAC in-vitro O[C@H]1CCNCc2ccccc21 83269574 FDTCSQHVULAFEA-JTQLQIEISA-N 163.220 1.213 0 30 ADAC in-vitro NCc1cnc(C(F)(F)F)s1 84336629 UWIFKJLMIUEHQC-UHFFFAOYSA-N 182.170 1.621 0 30 ADAC CCN1C(=O)CC[C@H]1c1ccccn1 104376524 QGYFDYYUUAANGA-JTQLQIEISA-N 190.246 1.765 0 30 ADAC OC[C@@]12CC[C@@H](C1)[C@@H]1CCC[C@]12CO 114317161 FGUUNXDRMVKHCF-YFKTTZPYSA-N 196.290 1.558 0 30 ADAC in-vitro CCn1cncc1Br 217602319 CTBFJAOANZNOQL-UHFFFAOYSA-N 175.029 1.666 0 30 ADAC C[S@@](=N)(=O)c1cnc(Cl)nc1 2265384985 NOFOHDCTSNIXSB-LLVKDONJSA-N 191.643 1.165 0 30 ADAC CC[C@H](C)N(COC(C)=O)N=O 5651399 QRPHWESBHRCJOY-LURJTMIESA-N 174.200 1.289 0 30 ADAC OCc1cc(Cc2ccccc2)no1 27520795 SKCJRQAZVNRZHY-UHFFFAOYSA-N 189.214 1.758 0 30 ADAC CN[C@@H]1CC2CCC1CC2 59175693 KOVMBBLCRKNEQZ-AMDVSUOASA-N 139.242 1.785 0 30 ADAC O=C1NCCc2c(F)cc(F)cc21 70587809 JDEHOYQGHPWYKH-UHFFFAOYSA-N 183.157 1.251 0 30 ADAC in-vitro COc1ccc2c(c1)[C@@H](C(=O)O)CO2 84769409 NFZIKRDGQBTUIN-QMMMGPOBSA-N 194.186 1.256 0 30 ADAC C[C@@H]1C[C@H]1c1cc(N)no1 85278486 PQRYAOICUYAZAP-RFZPGFLSSA-N 138.170 1.380 0 30 ADAC C1=CC2[C@H]3C(CC1)[C@H]23 100075685 NRLYGERJPCINJA-GHNGIAPOSA-N 106.168 1.828 0 30 ADAC CSC1=CCCN1C 100118354 VLGBMWQEAJHBQW-UHFFFAOYSA-N 129.228 1.526 0 30 ADAC O=C(O)[C@@H]1C[C@H]2C=CC[C@H]1C2 100215042 CRFWFHAKMUZRKI-BIIVOSGPSA-N 152.193 1.673 0 30 ADAC O=C(O)C[C@H]1Cc2ccccc2N1 107294321 ZVIHHTJKKUBGSN-MRVPVSSYSA-N 177.203 1.498 0 30 ADAC CN[C@@H]1C[C@@H]2CC[C@H]1C2 143129378 RNIJSZGJNGTOTB-GJMOJQLCSA-N 125.215 1.394 0 30 ADAC N[C@@H]1CCOc2ncc(Cl)cc21 238623671 YBWNMJDCUVDGSN-SSDOTTSWSA-N 184.626 1.517 0 30 ADAC Nc1cc([C@@H]2CCC(F)(F)C2)n[nH]1 300997240 MJSUEQLBGDKWPH-RXMQYKEDSA-N 187.193 1.895 0 30 ADAC CC(C)C/C=C/CCO 2039613 ORDORPRDJRJHON-ONEGZZNKSA-N 128.215 1.971 0 30 ADAC C/C(Cl)=C/CS(=O)(=O)O 3040313 QYBZQWFQARQAQW-RQOWECAXSA-N 170.617 1.017 0 30 ADAC COc1ccc2c(c1)[C@@H](O)CCO2 33495037 REGASJUMDXLFAS-VIFPVBQESA-N 180.203 1.511 0 30 ADAC in-vitro Cc1cccc(NC(N)=O)c1C(=O)O 39084042 BBACICOJIMPRDT-UHFFFAOYSA-N 194.190 1.184 0 30 ADAC CCCc1n[nH]c(C(F)F)n1 41057336 NKJRYSOSAXTUHE-UHFFFAOYSA-N 161.155 1.695 0 30 ADAC in-vitro Cn1cnc2ccc(O)cc21 75538134 LPSCFCRUNJXWME-UHFFFAOYSA-N 148.165 1.279 0 30 ADAC CO[C@H](CN)C1CCCCC1 78500610 SAGXQEXZNLAHBA-SECBINFHSA-N 157.257 1.540 0 30 ADAC CC1(C)[C@@H](O)C[C@H]1c1cccnc1 88178972 SDCVNEQCYSZBGE-UWVGGRQHSA-N 177.247 1.956 0 30 ADAC Cc1cc(Cl)cnc1CCN 95768815 OLCFCXNPGOBTHQ-UHFFFAOYSA-N 170.643 1.545 0 30 ADAC CCC(=O)[C@](C)(Cl)C(C)=O 96336956 ITBVGGKWVCHDNY-SSDOTTSWSA-N 162.616 1.552 0 30 ADAC c1nc2n(c1[C@@H]1CCNC1)CCCC2 107177998 URLJMVZEISKTRL-SECBINFHSA-N 191.278 1.296 0 30 ADAC CC(=O)CN(C)C(=O)OC(C)(C)C 113412785 UJXOEXQSZFGUSO-UHFFFAOYSA-N 187.239 1.442 0 30 ADAC in-vitro CCOC(=O)[C@@H]1C(=O)CCC1(C)C 118480718 CDOYMQTVAXPCPY-QMMMGPOBSA-N 184.235 1.555 0 30 ADAC COC(=O)[C@H]1Cc2ccccc2CO1 138843953 IUKJDSZBRPJUGP-SNVBAGLBSA-N 192.214 1.301 0 30 ADAC in-vitro O=C(O)[C@@H]1CC[C@H]2[C@@H]1[C@@H]1C[C@@H](O)[C@@H]2C1 606573418 FORIVXAMKGSSHE-LIKBTPFBSA-N 196.246 1.114 0 30 ADAC C1=C(c2ccncc2)CCNC1 19811352 IRADRONEMSSJFZ-UHFFFAOYSA-N 160.220 1.458 0 30 ADAC C=CC[C@@H](Cl)C(=O)OC 32136445 DSBLWIPOTWHMFP-RXMQYKEDSA-N 148.589 1.343 0 30 ADAC N[C@@H]1C[C@@H]1Cc1ccccc1 32156531 YDILPQKPMIOWTJ-VHSXEESVSA-N 147.221 1.576 0 30 ADAC C[C@H]1C(=O)Cc2ccccc21 32168265 XVFJKYPFHFHIOV-SSDOTTSWSA-N 146.189 1.915 0 30 ADAC in-vitro CCc1ncccc1OC 34085939 JPMRBTQVUWKUDU-UHFFFAOYSA-N 137.182 1.653 0 30 ADAC O=C1OCC=C1c1ccccc1 34588858 PBZHVTZQMBGKMT-UHFFFAOYSA-N 160.172 1.627 0 30 ADAC CC(C)C[C@H]1CN[C@@H](C(C)C)CN1 39114488 ATKITPGKWBGUQL-WDEREUQCSA-N 184.327 1.619 0 30 ADAC CC1(Cc2ccccc2)CNC1 49804756 WRXQYWHXQSTUTA-UHFFFAOYSA-N 161.248 1.839 0 30 ADAC in-vitro CC1(C)[C@H]2CC[C@@](C)(O)[C@]1(O)C2 71790991 XHDGJGJBAQDXON-SFGNSQDASA-N 170.252 1.308 0 30 ADAC CNCc1nc2c(n1C)CCCC2 76121967 FUAIVFWSGKUBCG-UHFFFAOYSA-N 179.267 1.018 0 30 ADAC COC1CCC(C)(N)CC1 114189477 XJUADFOJRYMBJV-UHFFFAOYSA-N 143.230 1.293 0 30 ADAC O=C(O)C12CCCC(CCC1)[C@@H]2O 196125052 KHPGKDWKHRWMSW-ZCUBBSJVSA-N 184.235 1.402 0 30 ADAC COC(=O)c1nc(Cl)cs1 220860415 MSXHESYPPVBJDF-UHFFFAOYSA-N 177.612 1.583 0 30 ADAC CCO[P@@](C)(=O)CCC(C)=O 220985880 GAGXLACYLGNPEZ-LLVKDONJSA-N 178.168 1.910 0 30 ADAC CC(=O)C[C@@H]1CC1(F)F 238116274 TYIMWMQOIZOOAS-RXMQYKEDSA-N 134.125 1.621 0 30 ADAC CO/C=C1/CCCN(C)C1 669371525 CSFKDJBAPJINIH-FPLPWBNLSA-N 141.214 1.242 0 30 ADAC CC(C)C(N)(C(=O)O)C(C)C 34490632 OUBVKSUTYWBLCS-UHFFFAOYSA-N 159.229 1.081 0 30 ADAC C[C@H]1CCC[C@H](CN)C1 37245861 AVBFYDXLBKBKNT-YUMQZZPRSA-N 127.231 1.771 0 30 ADAC in-vitro CC(C)(C)OC(=O)N=S(C)(C)=O 39091170 ZTINABKGODDUGY-UHFFFAOYSA-N 193.268 1.649 0 30 ADAC CC(C)(C)c1cc(CO)no1 45813961 ZEWDREDIDBZTAP-UHFFFAOYSA-N 155.197 1.464 0 30 ADAC in-vitro CC[C@]1(C)C[C@H]1N 52126098 QKFNHSOEBYDPGI-PHDIDXHHSA-N 99.177 1.134 0 30 ADAC O=Cc1cc(Cl)nc(Cl)n1 71624797 IZJDEVPDYGNMDR-UHFFFAOYSA-N 176.990 1.596 0 30 ADAC in-vitro O=C(O)C1(c2cncc(F)c2)CC1 95094298 IQEIYKMKTWSNMC-UHFFFAOYSA-N 181.166 1.337 0 30 ADAC CC(C)(C)c1sc(N)nc1CO 95761115 TVVJVFNSZZTTTP-UHFFFAOYSA-N 186.280 1.515 0 30 ADAC C1=CC2(C1)CCNCC2 197196985 HKLFVGMXKDJCOK-UHFFFAOYSA-N 123.199 1.316 0 30 ADAC NC[C@@H]1CCN1C1CCCCC1 215767094 UBKIBQJUVGCHNH-JTQLQIEISA-N 168.284 1.352 0 30 ADAC CC(=O)c1ncc(Cl)cn1 238158627 NITDGGLOEWJFEJ-UHFFFAOYSA-N 156.572 1.333 0 30 ADAC O[C@H]1CCCC12CCC2 238665196 KWQHTHKUFJTZLP-ZETCQYMHSA-N 126.199 1.702 0 30 ADAC C1C[C@H]2[C@@H](N1)[C@H]1CC[C@H]12 256406288 BFQNQSGCJNTJNV-CWKFCGSDSA-N 123.199 1.004 0 30 ADAC CCCCNC(=S)NCC1CC1 4376439 YZMAPTCZOXXWDM-UHFFFAOYSA-N 186.324 1.661 0 30 ADAC Fc1ncc2ccccc2n1 6118690 CJGKNWNOOUZIDB-UHFFFAOYSA-N 148.140 1.769 0 30 ADAC c1ccc(CC[C@@H]2CCCN2)nc1 20439655 UTQRWQYEEUMJOA-NSHDSACASA-N 176.263 1.766 0 30 ADAC C[C@H](CN)C[C@H](C)CCCCN 33506960 SQAPJTNHAUBTOP-ZJUUUORDSA-N 172.316 1.736 0 30 ADAC CNCCOc1c[nH]c2ccccc12 38540839 VQAQCWBUMUIIOQ-UHFFFAOYSA-N 190.246 1.766 0 30 ADAC CC(=O)c1ccc(F)n1C 39069082 IALAVMFOMDFUIF-UHFFFAOYSA-N 141.145 1.367 0 30 ADAC CC(=O)c1c[nH]c(NC2CC2)n1 39071861 MZZXNFFWDDZKIK-UHFFFAOYSA-N 165.196 1.187 0 30 ADAC CC(C)(C)OC(=O)N[C@@H]1CCOC1 39091093 FXXHXMXRVSVHQK-SSDOTTSWSA-N 187.239 1.300 0 30 ADAC COC(=O)c1ccccc1C1CNC1 44135300 LSLWQUUSVMDROR-UHFFFAOYSA-N 191.230 1.160 0 30 ADAC C[C@]1(c2ccc(F)cc2F)C[C@H]1N 52126186 DUIBNGGNQUACCM-NXEZZACHSA-N 183.201 1.954 0 30 ADAC in-vitro NC[C@H](c1ccccc1)c1ncc[nH]1 61613843 JGIPIESFTIMDNY-SNVBAGLBSA-N 187.246 1.500 0 30 ADAC Cc1cc(Cl)ccc1[C@H](N)C(=O)O 72191164 ICOCVWCRIQFZGZ-QMMMGPOBSA-N 199.637 1.733 0 30 ADAC CCc1cc(N)c(C(=O)OC)o1 95616508 PTAFZMSCXGIKNF-UHFFFAOYSA-N 169.180 1.211 0 30 ADAC O[C@H](CF)c1cccc(F)c1 95636982 VLFVJGXNABYRLB-MRVPVSSYSA-N 158.147 1.829 0 30 ADAC O=Cc1c[nH]c2nc3ccccc3n12 95923156 SSKOJFDTFDUPFH-UHFFFAOYSA-N 185.186 1.628 0 30 ADAC Cc1ccc2cc(N)nc(N)c2c1 96331817 HOSRYDRWCMETLZ-UHFFFAOYSA-N 173.219 1.708 0 30 ADAC O=C1N[C@H]2CC[C@H]1c1ccccc12 104691888 BPBPNUGGTKXXAM-UWVGGRQHSA-N 173.215 1.735 0 30 ADAC in-vitro OCC[C@H]1CCCC1(F)F 108282012 UWVJZIWXTUZQFQ-ZCFIWIBFSA-N 150.168 1.804 0 30 ADAC Cc1nnnc(C)c1Br 137004214 VEZFVJJPDSCEJH-UHFFFAOYSA-N 188.028 1.251 0 30 ADAC COc1cccnc1[Si](C)(C)C 196691593 UCZFYORGHIGXPL-UHFFFAOYSA-N 181.311 1.635 0 30 ADAC CN[C@H](C)CCC(=O)OC(C)(C)C 200866438 PBQNJIRGNJPOCT-MRVPVSSYSA-N 187.283 1.716 0 30 ADAC COC(=O)c1ccc(O)c2occc12 214671156 NBRNJUFGCQBRDD-UHFFFAOYSA-N 192.170 1.925 0 30 ADAC C[C@@H](CC(=O)O)P(C)(C)=O 218520221 OZGBQQYQOGADAH-YFKPBYRVSA-N 164.141 1.472 0 30 ADAC CON(C)C(=O)CC1=CCCCC1 308446136 BHADHHNQLUCBFF-UHFFFAOYSA-N 183.251 1.897 0 30 ADAC CC(C)(O)[C@@H]1CC=C(CO)CC1 5357514 XYKGEKWHBMLSGS-SECBINFHSA-N 170.252 1.476 0 30 ADAC biogenic,in-vitro COC(=O)c1c(N)[nH]c2ccccc12 22062573 XPOFELVXMSSKQL-UHFFFAOYSA-N 190.202 1.537 0 30 ADAC in-vitro CN[C@H](CCCO)c1cccnc1 22062585 DAUCYRIVLLXANE-SNVBAGLBSA-N 180.251 1.115 0 30 ADAC in-vitro CCOc1ccc([C@H](N)COC)cc1 23069155 WCVPSQFGOHVLIT-LLVKDONJSA-N 195.262 1.732 0 30 ADAC in-vitro NCc1nc(-c2ccc(F)cc2)c[nH]1 36870954 AJSVWOCYSPNHEA-UHFFFAOYSA-N 191.209 1.675 0 30 ADAC in-vitro CCC(F)(F)C(C)=O 39068098 UWOFGIXNNCPENM-UHFFFAOYSA-N 122.114 1.621 0 30 ADAC C1=CCC(c2c[nH]cn2)C1 39132800 XVALLHOXAWAHNZ-UHFFFAOYSA-N 134.182 1.843 0 30 ADAC CSc1n[nH]c2c1CCN2 39133784 DLGUVTYPNDCCAW-UHFFFAOYSA-N 155.226 1.100 0 30 ADAC O=C(c1ncc[nH]1)C1CCCC1 45820674 GAKYCHBMOLUYEJ-UHFFFAOYSA-N 164.208 1.783 0 30 ADAC in-vitro O=COCC1CCC(C(=O)O)CC1 72284395 GWFVXRYXASNKRW-UHFFFAOYSA-N 186.207 1.050 0 30 ADAC O[C@@H](c1ccco1)[C@@H](O)c1ccco1 78413771 PAGAJWBCCKFHIT-UWVGGRQHSA-N 194.186 1.640 0 30 ADAC C1=Nc2nc3ccccc3n2CO1 90751064 WRNQFMKHYSTPMF-UHFFFAOYSA-N 173.175 1.684 0 30 ADAC CC(=O)Cc1ccoc1 96868740 PAQMBBILQNXYNA-UHFFFAOYSA-N 124.139 1.411 0 30 ADAC in-vitro COc1cc(C(=O)O)cc(F)c1N 116833910 HGFJMUHKNQTISU-UHFFFAOYSA-N 185.154 1.115 0 30 ADAC CSCC1(C(=O)O)CCC1 212095255 OPMFFRUYWQWEPR-UHFFFAOYSA-N 160.238 1.604 0 30 ADAC C[S@](=O)c1cnc(N)c(Cl)c1 238508087 DNNNINRBFVLHKR-NSHDSACASA-N 190.655 1.055 0 30 ADAC OCc1cc(Cc2ccccc2)on1 238675310 BVEXWODGPYRATK-UHFFFAOYSA-N 189.214 1.758 0 30 ADAC CC[S@@](=N)(=O)c1ccc(N)cc1 695055752 GPFYPLSTSDQTGD-GFCCVEGCSA-N 184.264 1.694 0 30 ADAC Cc1n[nH]cc1C1CC1 1250032170 BUPZISVIAAEERZ-UHFFFAOYSA-N 122.171 1.596 0 30 ADAC CC[C@H](C)OC(=O)C(C)C 5924999 HLIYSUDZNWPHKZ-ZETCQYMHSA-N 144.214 1.984 0 30 ADAC Oc1ccc(O)c2c(O)cccc12 8582046 NHEVNUARLCWEED-UHFFFAOYSA-N 176.171 1.957 0 30 ADAC endogenous,in-man O[C@H]1C[C@H]1c1ccccc1 23927557 ALZCLGLXXXRKLE-IUCAKERBSA-N 134.178 1.535 0 30 ADAC OC[C@@H]1CCc2cccnc21 24317327 PPNGDQJBUHIUSW-QMMMGPOBSA-N 149.193 1.104 0 30 ADAC in-vitro CC(=O)[C@@H]1CC(=O)CC=C1F 39070256 DNMACXVAEUXUHO-ZETCQYMHSA-N 156.156 1.408 0 30 ADAC CC(=O)O[C@@H]1C[C@@H]2OCC[C@@H]2C1 39089751 QWQHYVADORMPLC-VGMNWLOBSA-N 170.208 1.117 0 30 ADAC Oc1cccc(-c2c[nH]cn2)c1 40828287 PJQHXDBJGQGWHK-UHFFFAOYSA-N 160.176 1.782 0 30 ADAC NCCC1(C(=O)O)CCCCC1 60134667 UMFZYZDSLPTDRA-UHFFFAOYSA-N 171.240 1.370 0 30 ADAC CC(C)(N)CCc1ccccn1 71495800 WTBWWXXFUJRHIZ-UHFFFAOYSA-N 164.252 1.752 0 30 ADAC CCn1cc(Br)nn1 95774088 FIRHFRKPPWAXGZ-UHFFFAOYSA-N 176.017 1.061 0 30 ADAC CC(=O)S[C@H](C)C(=O)OC(C)C 96333887 JNUYSKPVUTYTTJ-ZCFIWIBFSA-N 190.264 1.606 0 30 ADAC CCc1cc(O)n(C(C)C)n1 116396776 UAJVGAMMUPFEAF-UHFFFAOYSA-N 154.213 1.732 0 30 ADAC CC(C)(C)[C@@H]1CCC(=O)O1 139077454 JOOOWMKNPUTDKK-LURJTMIESA-N 142.198 1.738 0 30 ADAC COC(=O)c1ccc(OC)c(N)c1F 214143159 BVYHXMZZSTZITD-UHFFFAOYSA-N 199.181 1.203 0 30 ADAC COC1(OC)CC2(CN[C@H]2C(C)C)C1 334163780 FFXJAHPZAQRWHD-VIFPVBQESA-N 199.294 1.384 0 30 ADAC CC(C)(C)CC[C@@](C)(N)c1nn[nH]n1 379494991 XLPNOSMXAAGNNH-SECBINFHSA-N 197.286 1.200 0 30 ADAC Nc1cc2c(cn1)CCC2 18531223 CZQAFEZEQLKPPN-UHFFFAOYSA-N 134.182 1.153 0 30 ADAC in-vitro Fc1cnc2cccn2c1 18555940 UTRCLWTZHZNRHA-UHFFFAOYSA-N 136.129 1.473 0 30 ADAC C1CCC(CN2C[C@H]3C[C@@H]2CN3)C1 19796093 OWBAVNFLUBKRPX-GHMZBOCLSA-N 180.295 1.223 0 30 ADAC FC(F)c1ncc[nH]1 78170059 QKKVAIYZXGCQAN-UHFFFAOYSA-N 118.086 1.347 0 30 ADAC O=C(O)[C@H]1CN[C@@H](c2ccccc2)C1 82889398 ZOLFKBOSDHKUFU-NXEZZACHSA-N 191.230 1.422 0 30 ADAC CC(=O)Cc1ccnc(Cl)c1 83271346 DMKZDMGEFRGKPE-UHFFFAOYSA-N 169.611 1.867 0 30 ADAC CC[C@H](N)[C@@H]1C[C@@H]1C 83808183 LJEXECLDZCJGIE-XVMARJQXSA-N 113.204 1.380 0 30 ADAC COC(=O)c1ccc(N)c(N(C)C)c1 96300673 LHYGXIUUGWAXDU-UHFFFAOYSA-N 194.234 1.121 0 30 ADAC in-vitro N[C@@H]1CC[C@H]2[C@H]3C=C[C@H](C3)[C@H]21 147554132 WCRTWLIRFMUYJI-SQXHDICFSA-N 149.237 1.546 0 30 ADAC O=C(O)[C@@H]1CCC[C@@H]2C[C@H](O)CC[C@H]21 260014897 KOXKKMGRIJEISW-ZYUZMQFOSA-N 198.262 1.648 0 30 ADAC COC1(CO)CCCCCC1 306398208 JIPPHBJFGSRPOV-UHFFFAOYSA-N 158.241 1.718 0 30 ADAC NCC1([C@H]2CCCCO2)CCC1 584880122 GAXSFMDBJRHPRJ-SECBINFHSA-N 169.268 1.685 0 30 ADAC CC[C@@](C)(Cl)C(=O)O 1995832 NZZYVDKRZFWNRJ-RXMQYKEDSA-N 136.578 1.479 0 30 ADAC CC(C)[C@H](C)O[P@](C)(=O)O 5761353 XXNHSUHBJBBYGM-LURJTMIESA-N 166.157 1.863 0 30 ADAC CC(C)[C@@H](O)CC[C@@H](C)CCO 5761372 NNEAXJVXQGZFAF-ZJUUUORDSA-N 174.284 1.802 0 30 ADAC CCSC(=O)C(=O)SCC 6411418 AOPOCMMRDUZGAS-UHFFFAOYSA-N 178.278 1.546 0 30 ADAC NC1=N[C@@H]2CCCC[C@H]2S1 20354374 YNLKURISMZATTF-PHDIDXHHSA-N 156.254 1.359 0 30 ADAC COc1ccc2c(CCO)noc2c1 31887609 RTRYQSWSBFSCRD-UHFFFAOYSA-N 193.202 1.371 0 30 ADAC Cc1ncsc1[C@@H](C)O 32156102 NKLZSLYZLRJWOY-RXMQYKEDSA-N 143.211 1.505 0 30 ADAC Nc1ccc2c(c1)[C@H](N)CC2 39048296 ZYOXBKDMGPKLBH-SECBINFHSA-N 148.209 1.215 0 30 ADAC OCCCNc1ccc(F)c(F)c1 41579792 ZDCXUVXWKARNLW-UHFFFAOYSA-N 187.189 1.759 0 30 ADAC NCCC[C@H]1CCCC[C@@H]1O 76592455 BJYNTHACALEJGC-BDAKNGLRSA-N 157.257 1.276 0 30 ADAC in-vitro OCCOc1ccnc(Cl)c1 82605437 ONKFFKIOIBVFMH-UHFFFAOYSA-N 173.599 1.106 0 30 ADAC in-vitro C[C@H](O)c1ccc(Cl)cn1 82713325 OLWSYXWXQLPXCG-YFKPBYRVSA-N 157.600 1.788 0 30 ADAC in-vitro NCc1ccc2nocc2c1 82840024 KTXUYQYZVDRDCK-UHFFFAOYSA-N 148.165 1.287 0 30 ADAC O=C(O)c1ccc(C2(F)COC2)cc1 107271646 CPOOSROEPPXMEC-UHFFFAOYSA-N 196.177 1.580 0 30 ADAC C[C@@H]1C[C@H]1C(=O)CC(=O)OC(C)(C)C 199299933 LSSFSWPYCNKQPJ-HTQZYQBOSA-N 198.262 1.943 0 30 ADAC C[C@]1(CO)C[C@@]1(F)Cl 238480292 BBPYRAIMVSRRHS-UHNVWZDZSA-N 138.569 1.293 0 30 ADAC O=C1Cc2cc(O)c(F)cc2N1 257856613 AUWYNBJTABHLQI-UHFFFAOYSA-N 167.139 1.026 0 30 ADAC CCc1ncc(C(C)=O)n1C 39069815 ABFSMJLHDSBEAI-UHFFFAOYSA-N 152.197 1.185 0 30 ADAC CC(C)[C@@H]1OC(=O)[C@H](C)[C@@H]1C 39103437 PCMFQYDBDBUOKY-RNJXMRFFSA-N 156.225 1.840 0 30 ADAC OCc1cc2cnccc2s1 45205994 PRQYMSKNROZHCD-UHFFFAOYSA-N 165.217 1.789 0 30 ADAC O=C1CCc2ncc(Cl)cc2C1 95642231 RHTQDKRVYNXUQM-UHFFFAOYSA-N 181.622 1.793 0 30 ADAC FC(F)c1nnc(Br)o1 96034528 YZDADKMPMYFCQG-UHFFFAOYSA-N 198.954 1.770 0 30 ADAC in-vitro CC(C)Oc1cnc(Cl)nc1 96135244 ZINCSSQSZVBPDS-UHFFFAOYSA-N 172.615 1.917 0 30 ADAC Fc1ccccc1[C@]1(F)CCNC1 107272126 NWMVGZDBLMHTPU-JTQLQIEISA-N 183.201 1.984 0 30 ADAC in-vitro CC1(C)CCC([C@@H](N)CO)CC1 107406201 FPFGXPKOFOGSDV-VIFPVBQESA-N 171.284 1.522 0 30 ADAC C[CH][CH][CH][CH]C 141404797 APPOKADJQUIAHP-UHFFFAOYSA-N 82.146 1.843 0 30 ADAC CCOC(=O)c1ccc(NN)cc1C 223873731 WFVRWNUXMZDIMM-UHFFFAOYSA-N 194.234 1.457 0 30 ADAC in-vitro C1CC[C@H]2OCC[C@@H]2C1 5133955 DNZWAKVIOXCEHH-JGVFFNPUSA-N 126.199 1.966 0 30 ADAC Cc1ccccc1SC[C@@H](O)CO 6071943 SQTKLANYSYZUQC-VIFPVBQESA-N 198.287 1.440 0 30 ADAC CC[C@@H](O)c1ccccn1 34781167 OBUPVPZCSVEBQN-MRVPVSSYSA-N 137.182 1.525 0 30 ADAC in-vitro O=c1cc[nH]c2cc3c(cc12)OCO3 35731108 GJEILVUIMNTTNZ-UHFFFAOYSA-N 189.170 1.257 0 30 ADAC NCc1nc(-c2cccc(F)c2)c[nH]1 36870981 ACIHOYWINSVXCW-UHFFFAOYSA-N 191.209 1.675 0 30 ADAC C[C@@H](N)c1nc(C2CCCC2)no1 37756549 VGIMDPSRUOEZRT-ZCFIWIBFSA-N 181.239 1.747 0 30 ADAC in-vitro O=Cc1csc(S)n1 39061551 VUFZRMSBEJNTKI-UHFFFAOYSA-N 145.208 1.244 0 30 ADAC CC(C)[C@@H]1CC[C@@H](CO)CC1=O 39104404 RBXRHMLPBUCXEL-BDAKNGLRSA-N 170.252 1.620 0 30 ADAC COC(=O)[C@H]1CCCCC(=O)C1 39401047 KNOYEWHQWMVNPM-ZETCQYMHSA-N 170.208 1.309 0 30 ADAC CCOC(=O)[C@H]1CCCc2[nH]ncc21 75945083 OGTKSDHNZZPPJC-ZETCQYMHSA-N 194.234 1.393 0 30 ADAC Cc1ccccc1N1CC(=O)CC1=O 86475473 FKFANGHWGDMFRV-UHFFFAOYSA-N 189.214 1.301 0 30 ADAC in-vitro Cc1nc([C@@H](C)Cl)n[nH]1 147551678 AOPSMNNQBTZQKG-GSVOUGTGSA-N 145.593 1.413 0 30 ADAC O=C1CC2C[C@@H]3C1[C@@H]3C2 196590519 IYDIBEJLJRMFIC-UHIJFOHLSA-N 122.167 1.231 0 30 ADAC Cc1nc(CN)sc1C(F)F 214179402 SFYSCNSTWFCWKJ-UHFFFAOYSA-N 178.207 1.848 0 30 ADAC CN(C)C(=O)NC[C@H]1CCSC1 228559910 XROOUIPEQRZRJJ-SSDOTTSWSA-N 188.296 1.011 0 30 ADAC c1cnc2c(c1)CO[C@]21CCCNC1 2265385749 OOPPEXKAMNBGCQ-NSHDSACASA-N 190.246 1.191 0 30 ADAC CC(C)C[C@@H]1NCCS1 5759852 OLVZVPBWPSBRNF-SSDOTTSWSA-N 145.271 1.695 0 30 ADAC endogenous,in-man CO[C@H]1CCCC[C@@H]1OC 5998290 BSGBGTJQKZSUTQ-YUMQZZPRSA-N 144.214 1.590 0 30 ADAC CC1(C)SC[C@@H]2CO[C@@]1(C)O2 32223304 GVUDOWQPVVUZDI-XPUUQOCRSA-N 174.265 1.643 0 30 ADAC C[C@H]1CCC[C@@]1(C)C(N)=O 34329536 PDHWWZLGPNMAQS-POYBYMJQSA-N 141.214 1.298 0 30 ADAC C[C@H]1NCCN2Cc3ccccc3[C@H]12 39115366 MDAMQQBXDLUPFQ-SKDRFNHKSA-N 188.274 1.535 0 30 ADAC COCC[C@@H]1CCCC1=O 39474543 MXNHBXYFTYEVDJ-ZETCQYMHSA-N 142.198 1.392 0 30 ADAC in-vitro CC[C@H](N)c1cncc(F)c1 44409541 RQNWPQALDVFYLP-QMMMGPOBSA-N 154.188 1.631 0 30 ADAC COCc1ccc2c(c1)CCNC2 83969887 AAOIAEOKJILPEU-UHFFFAOYSA-N 177.247 1.479 0 30 ADAC O=C(CF)c1ccc([N+](=O)[O-])cc1 146380554 KXIIJBOUUGTPQD-UHFFFAOYSA-N 183.138 1.747 0 30 ADAC CC(F)(F)c1csc(N)n1 213855557 IKUCSSDMBDQTIG-UHFFFAOYSA-N 164.180 1.837 0 30 ADAC CN[C@@H](C)C[C@@H]1Cc2ccccc2O1 258192607 NLGCCLRMHVMRPS-GXSJLCMTSA-N 191.274 1.988 0 30 ADAC O=C1CC=CC(Cl)=N1 330801 NTCQDXUCTLMTLH-UHFFFAOYSA-N 129.546 1.110 0 30 ADAC CCCC(=O)c1cnccn1 1765922 JYMZPEKUDHEXFN-UHFFFAOYSA-N 150.181 1.459 0 30 ADAC NOCCCc1ccccc1 2024411 PXZSPXCYXONDTD-UHFFFAOYSA-N 151.209 1.510 0 30 ADAC OCC[C@H]1CC=CCC1 5191455 FELLSOCIMJMONP-QMMMGPOBSA-N 126.199 1.725 0 30 ADAC COc1cccc(CCN)c1F 44397162 ZNIBQIICOIYOBY-UHFFFAOYSA-N 169.199 1.336 0 30 ADAC OCCc1cccc2c1CCC2 62715989 RDMVVOHWOPSDJY-UHFFFAOYSA-N 162.232 1.710 0 30 ADAC C[C@H]1CNC[C@@H](C)N1CC(F)(F)F 68939075 ZQPXUDKLPKLWOX-KNVOCYPGSA-N 196.216 1.231 0 30 ADAC C[C@@H]1CC[C@H]([C@@H](C)O)C1 83786282 ZSKPGBOVKGYPJW-PRJMDXOYSA-N 128.215 1.803 0 30 ADAC CC(=O)[C@H](O)c1cccc(O)c1 104465449 DQKWSNSMBHOHLP-VIFPVBQESA-N 166.176 1.015 0 30 ADAC COC(=O)C1([C@@H]2CCCCN2)CCC1 107365806 BASDNWADDFYQPU-VIFPVBQESA-N 197.278 1.472 0 30 ADAC CCCCS(=O)(=O)CCC 116125176 ZISIYXSNWSSCRY-UHFFFAOYSA-N 164.270 1.611 0 30 ADAC CC(C)(C)OC(=O)[C@@H](N)CC(F)F 123671606 FDTUCYWUSSJLKX-YFKPBYRVSA-N 195.209 1.311 0 30 ADAC Nc1ccc2c(c1)C[C@@H](O)CC2 143526079 HOEQYIGFJVYAGY-JTQLQIEISA-N 163.220 1.118 0 30 ADAC O=C(O)C1CC2(CCCCO2)C1 199440284 YXJQEKYNPLVKTG-UHFFFAOYSA-N 170.208 1.420 0 30 ADAC CCOC1CC2(C1)C[C@H]2C(=O)O 233734017 JXHHGQSEZADPBM-CRMOQAEOSA-N 170.208 1.276 0 30 ADAC CC1(C)[C@@H]([C@H]2CCCCO2)[C@H]1C(=O)O 695024645 RHCRBWKYIOIIGG-VGMNWLOBSA-N 198.262 1.912 0 30 ADAC C[P@@]1(=O)C=CCC1 1845614 IUUONVQOMMQAEH-SSDOTTSWSA-N 116.100 1.897 0 30 ADAC CC1(C)[C@H]2CC[C@]1(C)[C@@H](O)[C@H]2NO 2570100 JCWHIQRLMZZEPH-AZQAYCESSA-N 185.267 1.151 0 30 ADAC CC(C)CC(=O)NCCc1c[nH]cn1 11638563 IYVCRLBHSDTDKL-UHFFFAOYSA-N 195.266 1.115 0 30 ADAC in-vitro CC(=O)OCc1cccnc1 13281461 FPXVLCLVAIUGPW-UHFFFAOYSA-N 151.165 1.145 0 30 ADAC CC(=O)N1c2ccccc2[C@@H](C)[C@H]1O 32190067 BAWYFLDLXARYCT-RDDDGLTNSA-N 191.230 1.475 0 30 ADAC CC[C@@H]1CO[C@H](CC)CN1 36986229 ZJXYOGYQMICNSB-HTQZYQBOSA-N 143.230 1.163 0 30 ADAC CC(=O)N(C)c1c(C)noc1C 39113276 CDICMYAUZWVDRY-UHFFFAOYSA-N 168.196 1.274 0 30 ADAC COCCOc1cnc(Cl)cn1 83428570 NIPXYXQMCHZHQT-UHFFFAOYSA-N 188.614 1.155 0 30 ADAC O=C(O)c1ccc(C(=O)CF)cc1 115335700 OWILAIFANFGJCF-UHFFFAOYSA-N 182.150 1.537 0 30 ADAC OC[C@]1(F)CNC[C@H]1c1ccccc1 238854512 OCJUAGWCCHXMJF-WDEREUQCSA-N 195.237 1.074 0 30 ADAC CCOC(=O)C1(F)CCC(O)CC1 257825283 HDEVTITVZNDRNT-UHFFFAOYSA-N 190.214 1.193 0 30 ADAC COC(=O)c1cc2c(s1)CC[C@@H]2O 260722677 JFFLOOGLLMNPIZ-LURJTMIESA-N 198.243 1.514 0 30 ADAC Nc1nc2nc(Cl)ccc2o1 642884558 MUYDRBPMGSPMKE-UHFFFAOYSA-N 169.571 1.458 0 30 ADAC NCC1([C@@H]2CCCO2)CCC1 685945665 HMNXUYJDELXFAK-QMMMGPOBSA-N 155.241 1.294 0 30 ADAC Cc1nc(C(F)(F)F)c(C)c(=O)[nH]1 8700024 IUVGJJMBCNVFPC-UHFFFAOYSA-N 192.140 1.406 0 30 ADAC c1ccc2c(c1)C[C@]1(CCNC1)O2 16698340 GUHDZSDMRIYDIV-NSHDSACASA-N 175.231 1.354 0 30 ADAC c1cnc2c(c1)CCO2 34087071 IFMHNXABCSMTFF-UHFFFAOYSA-N 121.139 1.017 0 30 ADAC CCN1CC[C@@H](C(C)C)C1 38862628 OYRYPMKVJHXTSC-SECBINFHSA-N 141.258 1.984 0 30 ADAC CC(C)c1cnc2ccnn2c1 39103778 WJWGYDFQPFDTHB-UHFFFAOYSA-N 161.208 1.853 0 30 ADAC CC(C)c1cnnc(N(C)C)c1 39104050 AJJGLIYRBSQLSB-UHFFFAOYSA-N 165.240 1.666 0 30 ADAC CCOC(=O)[C@H](O)C1(F)CCCC1 39112115 ZRFSISRRFHDOGX-ZETCQYMHSA-N 190.214 1.193 0 30 ADAC O=c1c2c([nH]n1-c1ccccc1)CC=C2 39124133 SUWGVXRYEIYZFG-UHFFFAOYSA-N 198.225 1.735 0 30 ADAC NCc1cnc(-c2ccccc2)o1 41198817 YSIWUHZRXBCISV-UHFFFAOYSA-N 174.203 1.800 0 30 ADAC CO[C@H]1CCC[C@H](CC(=O)O)C1 75562753 MYLWVYKTJDCPBI-YUMQZZPRSA-N 172.224 1.666 0 30 ADAC in-vitro O[C@@H]1CCN[C@@H]1c1ccc(Cl)cc1 82384720 RLUYLBWEPOPAQN-NXEZZACHSA-N 197.665 1.735 0 30 ADAC CC(C)(CN)c1cncc(F)c1 82633225 OEJYLLBYZZEHIG-UHFFFAOYSA-N 168.215 1.457 0 30 ADAC c1ccc2c([C@H]3CCNC3)ncnc2c1 83283146 TURZBPAUVULYJN-VIFPVBQESA-N 199.257 1.707 0 30 ADAC CC(=O)CC(=O)C1(C)CC1 87364765 TVMNZCFYXCOIGC-UHFFFAOYSA-N 140.182 1.335 0 30 ADAC in-vitro C[C@@H]1CCC[C@@](O)(CO)C1(C)C 90726945 XSQFVMWJZDOWBE-PSASIEDQSA-N 172.268 1.556 0 30 ADAC NNc1c(F)cc(Cl)cc1F 95829352 GZTXCGJKWDMJJL-UHFFFAOYSA-N 178.569 1.904 0 30 ADAC CCCO[P@](=O)(O)CCC(=O)O 97054272 VGTQZYZLIPKNOP-UHFFFAOYSA-N 196.139 1.073 0 30 ADAC O=C1CC[C@]2(C(=O)O)CCC[C@@H]2C1 107128748 PSINJGYRAIKJBP-GMSGAONNSA-N 182.219 1.611 0 30 ADAC CO[C@H](CCN)C(C)C 107156191 JZIIKDGBZTVLAA-SSDOTTSWSA-N 131.219 1.006 0 30 ADAC CC(C)(C)c1ccnc(CO)c1 139338742 AIOQNFLGOFMATK-UHFFFAOYSA-N 165.236 1.871 0 30 ADAC CCOc1ccc2c(N)n[nH]c2c1 205506923 FENSIVQLZNKXRC-UHFFFAOYSA-N 177.207 1.544 0 30 ADAC C[C@H](N)c1ccc(OCC(=O)O)cc1 2540578 VEPNJJHSSDXKMP-ZETCQYMHSA-N 195.218 1.170 0 30 ADAC c1ccc([C@H]2CCNCO2)cc1 5934447 NXRSRCLQERAMPF-SNVBAGLBSA-N 163.220 1.695 0 30 ADAC CC(C)[C@H]1C=C[C@H](O)CC1 6036019 CJAQNMJQZNLNHG-IUCAKERBSA-N 140.226 1.970 0 30 ADAC NCCc1ccc2ncccc2c1 20247921 YYEIDAZOLPDKNX-UHFFFAOYSA-N 172.231 1.736 0 30 ADAC N[C@H]1C[C@H](O)c2ccccc21 33992124 PRVIGUZMXLBANS-IUCAKERBSA-N 149.193 1.124 0 30 ADAC in-vitro O=C(O)CCc1nnc(C(F)F)o1 37729297 KOBXYOAENUITRX-UHFFFAOYSA-N 192.121 1.024 0 30 ADAC CCc1nn(C)c(CC)c1N 39133993 LOZHNJQWDDUJNS-UHFFFAOYSA-N 153.229 1.127 0 30 ADAC CC(C)N(CCCO)CC(F)(F)F 42778487 HSTDJRPSUBDESH-UHFFFAOYSA-N 199.216 1.642 0 30 ADAC in-vitro Cc1c[nH]c(=S)n1C 82707756 BRMQTCBBEXSFEO-UHFFFAOYSA-N 128.200 1.391 0 30 ADAC CO[C@]1(C(=O)O)CC[C@H](C)C1 148536290 XXYKHGCPDCOUPT-POYBYMJQSA-N 158.197 1.276 0 30 ADAC CN[C@H](C)CC(F)F 221338229 IPTIEROLBCRMLJ-SCSAIBSYSA-N 123.146 1.250 0 30 ADAC O=C(O)[C@@H]1S[C@H]2C=C[C@H]1C2 255968153 CWRHFQYONFNLQW-HCWXCVPCSA-N 156.206 1.131 0 30 ADAC NCc1cccc2c(N)ccnc12 257822011 GAFIHFRYMNWCAP-UHFFFAOYSA-N 173.219 1.276 0 30 ADAC Cc1c(C(=O)O)nn(C)c1C1CC1 257939564 USKBEJXRNQVMHT-UHFFFAOYSA-N 180.207 1.304 0 30 ADAC O=[S@](O)c1cc(Cl)ccn1 585672502 HYHIWEFQQYVADT-UHFFFAOYSA-N 177.612 1.316 0 30 ADAC C=C/C=C(\N)c1ccccn1 32302815 LZOPNIVOOMISEX-YVMONPNESA-N 146.193 1.567 0 30 ADAC FC(F)(F)CCC1OCCO1 44228541 DPRUTITWLKDMID-UHFFFAOYSA-N 170.130 1.702 0 30 ADAC Cc1cccc(NC[C@@H]2CCCN2)n1 53255407 MNRHSSMJQPJVBP-JTQLQIEISA-N 191.278 1.554 0 30 ADAC O[C@@H]1CCC[C@H](C2CCOCC2)C1 70774277 KWGYQRYXKBCITJ-WDEREUQCSA-N 184.279 1.964 0 30 ADAC O[C@H]1CCCNc2ccccc21 84234293 DNCKQRQKWJCPMQ-JTQLQIEISA-N 163.220 1.926 0 30 ADAC in-vitro C[C@H]1CC(F)(F)CN1 107263018 VDZUDLHASRHRET-BYPYZUCNSA-N 121.130 1.004 0 30 ADAC C1CC[C@H]([C@@H]2CCOC2)CNC1 128621920 DMDIUHSDJYBJFE-VHSXEESVSA-N 169.268 1.413 0 30 ADAC CN1CCC[C@H]1[C@H]1CN2CCC1CC2 256010807 XHBGHNMVPQNIHV-RYUDHWBXSA-N 194.322 1.422 0 30 ADAC NCC1(c2ccc(F)cn2)CCC1 307438338 MLSPOISONJTMGT-UHFFFAOYSA-N 180.226 1.601 0 30 ADAC OCC[C@@H]1CCC[C@@H]2C[C@@H]12 958720151 AFOFPDRRIBNHAS-YIZRAAEISA-N 140.226 1.805 0 30 ADAC COC(=O)C[C@H]1C[C@@H](C(C)=O)C1(C)C 1626998 DVAHCHCZPNEYNF-BDAKNGLRSA-N 198.262 1.801 0 30 ADAC CCCCOCCOCCCO 5514146 ANYPGYQTLSGXJN-UHFFFAOYSA-N 176.256 1.202 0 30 ADAC O=C=Cc1ccccc1C=O 39061620 ROMFYYSVZHZDLN-UHFFFAOYSA-N 146.145 1.344 0 30 ADAC C[C@@H]1Cn2cccc2C=N1 39078117 PFBGOFZLEOKXSV-SSDOTTSWSA-N 134.182 1.309 0 30 ADAC Fc1ccc([C@H]2CCNC2)nc1 74337994 AKEHUTABDJVOMC-ZETCQYMHSA-N 166.199 1.298 0 30 ADAC C[C@H]1CSC[C@H](C)N1 74942240 BFJTWSMISPCLAO-WDSKDSINSA-N 131.244 1.100 0 30 ADAC in-vitro COc1cccnc1[C@H](C)C(=O)O 75085864 XNURSWYPKQLOFA-LURJTMIESA-N 181.191 1.278 0 30 ADAC in-vitro NC(=O)c1ccsc1Cl 81948386 GGTBRPBLTXCEJO-UHFFFAOYSA-N 161.613 1.500 0 30 ADAC N[C@@H](CF)c1ccc(F)cc1F 107125049 PAUXYIHTRGKUFJ-QMMMGPOBSA-N 175.153 1.934 0 30 ADAC CNC(=O)c1ccc(CF)cc1 196297257 HRCIIZHXSSAGLP-UHFFFAOYSA-N 167.183 1.516 0 30 ADAC O=c1ccnc2c(Cl)cccn12 230536527 OUKLJVNKIIWBEJ-UHFFFAOYSA-N 180.594 1.348 0 30 ADAC in-vitro O=C(O)[C@@H]1CCC[C@@H]2C[C@@H](O)CC[C@H]21 260014895 KOXKKMGRIJEISW-UTINFBMNSA-N 198.262 1.648 0 30 ADAC CO[C@@H]1C[C@@H](CN)C12CCC2 306223782 ZVBGDGWTDBKKFO-JGVFFNPUSA-N 155.241 1.150 0 30 ADAC Brc1nncn1C1CC1 950757146 ANKACBOIJFKKGP-UHFFFAOYSA-N 188.028 1.376 0 30 ADAC COC[C@@H](C)Nc1ccccc1N 20382441 ZRHGRGRWUGSKGJ-MRVPVSSYSA-N 180.251 1.716 0 30 ADAC in-vitro C[C@@H]1CCC=C1C(=O)O 32226176 WDJACUIKSWQWOE-RXMQYKEDSA-N 126.155 1.427 0 30 ADAC Cc1ccc([C@@](C)(N)CO)cc1C 38124616 BHCZJYXQRPDUPF-NSHDSACASA-N 179.263 1.470 0 30 ADAC CC(=O)Nc1cccc2ncn(C)c12 76208420 BLLJYUHYUJRPRO-UHFFFAOYSA-N 189.218 1.532 0 30 ADAC OC1(c2cccc3ccccc23)CNC1 84351759 GYIBYLJCPPMQKB-UHFFFAOYSA-N 199.253 1.631 0 30 ADAC Nc1cccc(C(=O)C(F)(F)F)n1 95642378 LBTLMQKERRVMEI-UHFFFAOYSA-N 190.124 1.409 0 30 ADAC CN1CCNc2cccc(F)c21 107120778 SKGLLPFGHLCWRU-UHFFFAOYSA-N 166.199 1.687 0 30 ADAC O=C(O)[C@@H]1COC[C@H]1c1ccccc1 210857125 RUOOGZAGKZOJQK-VHSXEESVSA-N 192.214 1.501 0 30 ADAC O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5C(F)(F)[C@H]42 252428425 CYHPNDXJYYGKOV-SOLGNJICSA-N 196.196 1.579 0 30 ADAC N[C@@]1(CC(F)(F)F)CCCOC1 257878609 LOGNZETVZWERHX-ZCFIWIBFSA-N 183.173 1.447 0 30 ADAC COC(=O)c1ccc2c(c1F)CCO2 260208291 QWPDKNVUUNRPGN-UHFFFAOYSA-N 196.177 1.547 0 30 ADAC C[C@@H]1CC[C@H](C(=O)OC(C)(C)C)N1 14593211 WFOKGSGEJVJMFD-HTQZYQBOSA-N 185.267 1.469 0 30 ADAC CCOC(=O)[C@H]1CC(C)=NN=C1C 16887759 DWKRSEJTEMBJCE-QMMMGPOBSA-N 182.223 1.406 0 30 ADAC CC1(C)CSCN1 32218944 WNQXOIABKCFBOZ-UHFFFAOYSA-N 117.217 1.059 0 30 ADAC CC1=C(C)[C@H]2N=C(N)S[C@@H]2C=C1 38537136 IYXRZNYNXUYVCX-HTQZYQBOSA-N 180.276 1.691 0 30 ADAC CCc1cccc(S(=O)(=O)O)c1 60046423 MXVYJZNEWIGHQA-UHFFFAOYSA-N 186.232 1.496 0 30 ADAC FC(F)(F)c1ncn2c1CNCC2 82389835 OFTKANUKPVMGFH-UHFFFAOYSA-N 191.156 1.005 0 30 ADAC CN1CCN[C@@](C)(c2ccccc2)C1 82926170 HFTTUYYCBKAFQF-GFCCVEGCSA-N 190.290 1.437 0 30 ADAC CC(=O)[C@@H]1CCO[C@@H]1C 87224165 AFLWQLKUHZFTQL-RQJHMYQMSA-N 128.171 1.000 0 30 ADAC COC(=O)N1[C@H]2C=C[C@H]1CC2 100042192 MSKBXAFDTMWIOC-BQBZGAKWSA-N 153.181 1.156 0 30 ADAC COc1cc(C=O)c(C)cn1 220750736 VRJKJEVVCJDPCT-UHFFFAOYSA-N 151.165 1.211 0 30 ADAC C[C@@H]1C[C@@H](CC(=O)O)[C@@H](C)O1 307713396 BOZSGCWRJBXJKP-QYNIQEEDSA-N 158.197 1.275 0 30 ADAC CC(C)(C)C[C@@H](O)CC(=O)O 3651306 PHACRADGRHURFF-LURJTMIESA-N 160.213 1.258 0 30 ADAC in-vitro CCOc1cc(COC)ccc1O 13481851 FNEWGEWRECZWQM-UHFFFAOYSA-N 182.219 1.937 0 30 ADAC endogenous,in-man Cc1c(N)cnn1CC(C)C 20314587 OUGBETNWWUUCEW-UHFFFAOYSA-N 153.229 1.430 0 30 ADAC in-vitro Nc1cccc2c1OCCN2 24626412 IUBFVHKXWXHRJS-UHFFFAOYSA-N 150.181 1.073 0 30 ADAC in-vitro CCCc1[nH]nc(N)c1CC 26511342 WQKPZISDVKZJLA-UHFFFAOYSA-N 153.229 1.507 0 30 ADAC Oc1ccc(Oc2cnccn2)cc1 37674441 APSGIVMMDVTGHI-UHFFFAOYSA-N 188.186 1.975 0 30 ADAC NCCNC1C2CC3CC(C2)CC1C3 37712806 LSZAYCTUPPKNOV-UHFFFAOYSA-N 194.322 1.359 0 30 ADAC C[C@@H]1CCC[C@@H](C(N)=O)[C@@H]1C 38522738 YLLLBPDHWVMPKE-BWZBUEFSSA-N 155.241 1.544 0 30 ADAC CC[C@@H]1OCCn2cccc21 39080195 AJTYMZRARFHNGF-VIFPVBQESA-N 151.209 1.969 0 30 ADAC CNCCCc1ccccn1 53301954 DJIJZMRJLJLWGR-UHFFFAOYSA-N 150.225 1.234 0 30 ADAC OC[C@H]1C[C@H]1Cc1ccccc1 59188554 WOIKQLZJBQULIH-GHMZBOCLSA-N 162.232 1.858 0 30 ADAC Nc1c(CO)cccc1C(F)(F)F 59875409 CWGBRMAKZVNLDT-UHFFFAOYSA-N 191.152 1.780 0 30 ADAC COC(=O)[C@H](C)Cc1cccc(O)c1 72232948 KGTOUEUBOKQCQN-MRVPVSSYSA-N 194.230 1.744 0 30 ADAC CCOC(CCn1ccnc1)OCC 82463181 OAEGVQPZXGLFKN-UHFFFAOYSA-N 198.266 1.672 0 30 ADAC in-vitro CC(C)(C)OC(=O)CC1(N)CCCC1 82771124 YQWLBOHDDLMKJV-UHFFFAOYSA-N 199.294 1.990 0 30 ADAC OCC[C@@H]1CCCS1 196338829 VTGRRYHKOLPZPO-LURJTMIESA-N 132.228 1.264 0 30 ADAC CC(=O)[C@@]12CC[C@@H](C1)[C@@H](O)C2 238189020 RHPVDTKFPGMBGQ-CIUDSAMLSA-N 154.209 1.127 0 30 ADAC OC[C@@]12CC[C@@H](C1)[C@H]1CCC[C@@]12CO 252709944 FGUUNXDRMVKHCF-IRCOFANPSA-N 196.290 1.558 0 30 ADAC in-vitro O=C1CC2(CCCCCC2)NN1 258457198 GQYIAGSPAJELFY-UHFFFAOYSA-N 168.240 1.104 0 30 ADAC C[C@@H](O)CC1C[C@@H]2CC[C@H](C1)N2 258493117 KKLNAJIAZORMQB-GQDPBHBBSA-N 169.268 1.288 0 30 ADAC CN(C)c1nccc2c1NCCC2 616582884 PSDCYVIWDZWVBB-UHFFFAOYSA-N 177.251 1.506 0 30 ADAC COC(=O)[C@@H]1C[C@@H](C2CC2)CC1=O 685959372 NLCVXYQHHCOIPA-HTQZYQBOSA-N 182.219 1.165 0 30 ADAC CC(C)CC(=O)NCOC(C)C 39139108 QIAVNOYABNIBTK-UHFFFAOYSA-N 173.256 1.531 0 30 ADAC N[C@H]1CC12CCSCC2 52126316 FZRAQIRSDKKSAY-LURJTMIESA-N 143.255 1.231 0 30 ADAC CC(C)C(=O)C=CN(C)C 77045706 KLNDLIOPBBBDGL-UHFFFAOYSA-N 141.214 1.287 0 30 ADAC c1nc(C2CC2)co1 82220095 IXOJKLGEJFHVBI-UHFFFAOYSA-N 109.128 1.552 0 30 ADAC in-vitro CC(=O)C[C@@H]1CCCOC1 82839025 UIWCYXGMCFTTTC-QMMMGPOBSA-N 142.198 1.392 0 30 ADAC COC[C@@]1(C2CC2)CCCN1 86526477 SHEXISWAZXFOMK-SECBINFHSA-N 155.241 1.165 0 30 ADAC in-vitro CCOC(=O)c1ccc(CC)nc1 114760989 SMHCKSOKBHXNEZ-UHFFFAOYSA-N 179.219 1.821 0 30 ADAC C[C@@H]1NC[C@@H]2CCCC[C@@H]12 147905834 KYHIDLQYBHDIJR-CIUDSAMLSA-N 139.242 1.785 0 30 ADAC N[C@]1(CC(F)(F)F)CCCOC1 257878598 LOGNZETVZWERHX-LURJTMIESA-N 183.173 1.447 0 30 ADAC O=C(O)[C@@]1(C2CC2)CCCO1 307465992 JLMIJMLDLMEMJU-QMMMGPOBSA-N 156.181 1.030 0 30 ADAC [O]NC12CC3CC(CC(C3)C1)C2 604934814 QIJIBILTDHOBDE-UHFFFAOYSA-N 166.244 1.890 0 30 ADAC C1C[C@@H]2C[C@H]1[C@@H]1CNC[C@H]12 15041898 VBSDAMAWZZSZMY-KZVJFYERSA-N 137.226 1.252 0 30 ADAC CC[C@@H](C)C(N)=S 20217315 BHPAXKBSATVOQB-SCSAIBSYSA-N 117.217 1.319 0 30 ADAC in-vitro CCOCC(=O)N1CCCCC1 33704459 VUEQTCLTKIKUII-UHFFFAOYSA-N 171.240 1.035 0 30 ADAC CN(c1ccccc1)[C@@H]1CCCNC1 37246830 KVLLAYYWNPHEFK-GFCCVEGCSA-N 190.290 1.875 0 30 ADAC COc1cc(C)cc(C(=O)O)n1 39058598 AKLJMVUCBDPDEZ-UHFFFAOYSA-N 167.164 1.097 0 30 ADAC C[C@@H]1CNCCN1c1ccccc1F 41206686 CWXILLBXHNOJHB-SECBINFHSA-N 194.253 1.624 0 30 ADAC in-vitro Nc1ccc(F)cc1NC1CC1 52119047 SBVLTGPZMAEVQO-UHFFFAOYSA-N 166.199 1.982 0 30 ADAC in-vitro C[C@@H](O)Cc1cccnc1 53130306 ZZGYMHSITKCXJY-SSDOTTSWSA-N 137.182 1.005 0 30 ADAC in-vitro CC(=O)Nc1cc2ccccn2n1 63539557 SVDMUWJUTICXSY-UHFFFAOYSA-N 175.191 1.293 0 30 ADAC CCCc1nc(C)c(C(=O)O)o1 75557470 YGEZHIXGWRVVLY-UHFFFAOYSA-N 169.180 1.634 0 30 ADAC in-vitro O=C1CC[C@H]2COCC[C@H]2C1 76590058 HIQCTGKUEAWDON-YUMQZZPRSA-N 154.209 1.392 0 30 ADAC NC[C@H]1CCCCC2(C1)OCCO2 82878397 LTDYRACFQQCGSS-VIFPVBQESA-N 185.267 1.269 0 30 ADAC NCc1c(C(=O)O)oc2ccccc12 82888981 DCYDHXWOKVNWDH-UHFFFAOYSA-N 191.186 1.590 0 30 ADAC OCCc1cnc(Cl)s1 95830411 DJNRCFHUEKWBTM-UHFFFAOYSA-N 163.629 1.331 0 30 ADAC C[S@@](=N)(=O)c1cccnc1 218318643 YVPALPQTUALGPB-SNVBAGLBSA-N 156.210 1.117 0 30 ADAC C[C@H]1CNCC[C@@H](C(F)(F)F)O1 616582858 OPZMNTLJZPVLJS-WDSKDSINSA-N 183.173 1.316 0 30 ADAC CC(=CI)CO 2265292906 GGCHQVLKOFTLDN-UHFFFAOYSA-N 198.003 1.318 0 30 ADAC O[C@H]1CCCC[C@@H](O)CC1 5133908 BIYRBPAUTLBNTB-OCAPTIKFSA-N 144.214 1.062 0 30 ADAC FC(F)(F)[C@@H]1NCCS1 19441089 FGTZSYSBYNJFDC-GSVOUGTGSA-N 157.160 1.211 0 30 ADAC C[C@H]1CNCC2(CCCC2)O1 20262976 UTVSZYNMYJKCEY-QMMMGPOBSA-N 155.241 1.308 0 30 ADAC Clc1nccc2cccn12 35269725 NVWNKKFTSPXKMO-UHFFFAOYSA-N 152.584 1.988 0 30 ADAC Nc1ccc2scnc2c1N 35344582 NOAVWRBHJBZYHD-UHFFFAOYSA-N 165.221 1.461 0 30 ADAC CC(=O)[C@@H](C)C(C)C 37631676 QXHRQZNDMYRDPA-LURJTMIESA-N 114.188 1.868 0 30 ADAC C[C@H]1CN(O)C(C)(C)S1 39059045 BFWHBIZBWASBLP-YFKPBYRVSA-N 147.243 1.549 0 30 ADAC Nc1nc(Oc2ccccc2)ns1 39618107 YUTKYGVDWNJZEL-UHFFFAOYSA-N 193.231 1.913 0 30 ADAC Oc1cccc(F)c1S 60116274 FXQVRQBTPYSZHG-UHFFFAOYSA-N 144.170 1.820 0 30 ADAC Nc1ccnn1-c1nc2ccccc2[nH]1 70603336 MLVDWTVOGJRPCZ-UHFFFAOYSA-N 199.217 1.331 0 30 ADAC O=C(O)[C@H]1CCC2(CCOCC2)C1 84325803 JYUBPTCJXFFRRC-QMMMGPOBSA-N 184.235 1.668 0 30 ADAC C1C[C@H]2CCN(C1)C2 101253259 STHHLVCQSLRQNI-ZETCQYMHSA-N 111.188 1.102 0 30 ADAC O=C(O)C1(NC2CCCCC2)CC1 116359787 PFTGBMNIDOECTA-UHFFFAOYSA-N 183.251 1.526 0 30 ADAC C[C@@]1(CN)C[C@H]2CC[C@H]1C2 251128244 GJHFRDYBLIBCHI-CIUDSAMLSA-N 139.242 1.771 0 30 ADAC C1C[C@@H](CC2CC2)N1 685948433 NQHPJMRDVVXFGY-ZETCQYMHSA-N 111.188 1.148 0 30 ADAC O=C(Nc1ccccc1)SCCO 5933918 WYENFOLZWFFYQG-UHFFFAOYSA-N 197.259 1.944 0 30 ADAC CN1CC[C@H](c2cccnc2)C1 22061537 UEIZUEWXLJOVLD-JTQLQIEISA-N 162.236 1.501 0 30 ADAC in-vitro NC[C@H]1CCCN1c1ccccc1 33893000 KNUMXWVUUOXOFF-LLVKDONJSA-N 176.263 1.614 0 30 ADAC COC(=O)c1ccc([C@H](C)CO)cc1 34216654 GJTFOQAALQGXQP-MRVPVSSYSA-N 194.230 1.569 0 30 ADAC Oc1cc(C2CC2)on1 34596174 NKUDCPHXLOHDMN-UHFFFAOYSA-N 125.127 1.258 0 30 ADAC Cn1c(Cl)nc2cc(N)ccc21 38950044 PTEJPYNTLJOJBM-UHFFFAOYSA-N 181.626 1.809 0 30 ADAC CC(C)C[C@H](N)CN1CCCC1 39140988 JPCJGXMPQZCGAJ-JTQLQIEISA-N 170.300 1.456 0 30 ADAC in-vitro CC(=O)COCCc1scnc1C 50159509 GKQUEIKCWGDNBW-UHFFFAOYSA-N 199.275 1.600 0 30 ADAC Oc1ccc(-c2ccc(O)nc2)cn1 72194610 NPOJSRFZNPCHGN-UHFFFAOYSA-N 188.186 1.555 0 30 ADAC OCc1ncoc1C(F)(F)F 238668539 QLBHKSMRSRAWSK-UHFFFAOYSA-N 167.086 1.186 0 30 ADAC CC/C=C/C[C@H](C)O 4283840 KZUFTCBJDQXWOJ-KPJROHGDSA-N 114.188 1.724 0 30 ADAC CC(C)OC(=O)CCCCC(=O)O 5760710 BRPCDOLEVHTTRE-UHFFFAOYSA-N 188.223 1.583 0 30 ADAC NCc1noc(-c2ccccc2F)n1 19682194 HKUICAVZWQJAEL-UHFFFAOYSA-N 193.181 1.334 0 30 ADAC in-vitro CCCNC[C@@H](O)c1cccnc1 21996259 MJUNJSZNJODPKM-SNVBAGLBSA-N 180.251 1.115 0 30 ADAC CC(C)c1c[nH]c(CCN)n1 36876341 LMGLBBRKGKLTGO-UHFFFAOYSA-N 153.229 1.034 0 30 ADAC CC(=O)[C@H](C)[C@]1(C)O[C@@H]1C 39069145 RTRPGPMBWPAZTF-ARDNSNSESA-N 142.198 1.389 0 30 ADAC O=Cc1cc2ccc(O)cc2o1 39136438 SQVDUQDBKOAAFY-UHFFFAOYSA-N 162.144 1.951 0 30 ADAC CC(C)[C@H](N)CN1CCCC1 39140991 YFGHMMMMWUCNNO-SECBINFHSA-N 156.273 1.066 0 30 ADAC in-vitro CC1(C)CC[C@@H](O)C1 39319658 QKFKROULLRFXMV-ZCFIWIBFSA-N 114.188 1.557 0 30 ADAC in-vitro CC(C)(C)OCCNC1CC1 44095564 PTPWBTAUDLQZKV-UHFFFAOYSA-N 157.257 1.554 0 30 ADAC N[C@@H]1CCC2CC1C2 59234813 OROSNZQWEOBCRD-KPGICGJXSA-N 111.188 1.134 0 30 ADAC CCc1cc(Br)on1 104460421 WANFRXIDECYPGJ-UHFFFAOYSA-N 176.013 2.000 0 30 ADAC CCOC(=O)C(F)=C1CCNCC1 148096172 IGFVLPZEABQXNV-UHFFFAOYSA-N 187.214 1.157 0 30 ADAC CC[C@@H](C)CN(C)[C@H]1CCNC1 251945436 SYUMTBRSXXQGDJ-ZJUUUORDSA-N 170.300 1.326 0 30 ADAC Clc1nncc2ncccc12 31456306 PYUCWBMGSCOWQF-UHFFFAOYSA-N 165.583 1.678 0 30 ADAC C=Cc1cncs1 34122633 SZMYFESRCUFULU-UHFFFAOYSA-N 111.169 1.786 0 30 ADAC in-vitro Cc1ccncc1[C@H](C)O 38220174 JPXXWXQJFKRYQX-ZETCQYMHSA-N 137.182 1.443 0 30 ADAC in-vitro NC(=S)[C@H]1CCCc2cccnc21 39204952 MUZLJLSOGBHBDC-QMMMGPOBSA-N 192.287 1.788 0 30 ADAC OCCc1cnn(-c2ccccc2)c1 39287016 OWHAQLFAIXBDNT-UHFFFAOYSA-N 188.230 1.407 0 30 ADAC in-vitro CC(C)(C)[C@H]1C[C@@H](O)CCO1 69850644 FKIAORYWWSODLH-JGVFFNPUSA-N 158.241 1.572 0 30 ADAC CCc1nnc(Br)o1 71497111 ZJBPVXIGKVNGKC-UHFFFAOYSA-N 177.001 1.395 0 30 ADAC Cc1cccc(C)c1[C@H](O)C(=O)O 76163308 XXJTUGFHYVMYMM-VIFPVBQESA-N 180.203 1.421 0 30 ADAC COCCOc1cc(Cl)ccn1 91366020 NKHJOEREYHJMEU-UHFFFAOYSA-N 187.626 1.760 0 30 ADAC CC(=O)[C@@H]1C[C@H]2C[C@H]21 100078901 BIXJPMLZFYZDJE-LYFYHCNISA-N 110.156 1.231 0 30 ADAC C1=C[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 104697825 VWYRKEFCVJKJCO-FIRGSJFUSA-N 149.237 1.418 0 30 ADAC OCCCSC1CC1 146750907 BXDKCBRSFPCUPM-UHFFFAOYSA-N 132.228 1.264 0 30 ADAC CC(C)(C)[Si](C)(C)N 196344843 FPTVUFLXTAXDDB-UHFFFAOYSA-N 131.295 1.950 0 30 ADAC CCc1cccc([C@@H]2CNC(=O)C2)c1 238297240 ASYHOYVLDFPIMO-NSHDSACASA-N 189.258 1.853 0 30 ADAC O=C1OCc2cnc(Cl)cc21 238553229 YVWDQUMYGOSHLL-UHFFFAOYSA-N 169.567 1.405 0 30 ADAC CC(C)(C)OC(=O)C(C)(C)CCN 328579521 NCZATBPIZHRPEE-UHFFFAOYSA-N 187.283 1.703 0 30 ADAC Cc1ccc(OCCN)cc1C(=O)O 379545294 VXJCYSAMNOLBLO-UHFFFAOYSA-N 195.218 1.031 0 30 ADAC COc1cccc([C@H]2C[C@H](O)C2)c1 498036586 MWTIVCDPOFQBMB-MGCOHNPYSA-N 178.231 1.934 0 30 ADAC COC(=O)[C@H]1CC2(CCC1=O)CC2 575511130 BFCRZRFICHHRGV-ZETCQYMHSA-N 182.219 1.309 0 30 ADAC CC[C@@H](CO)C(C)(F)F 958714719 UTHXFVGWLVGGCV-YFKPBYRVSA-N 138.157 1.660 0 30 ADAC CS[C@H]1C[C@H](CC(=O)O)C1 2246342100 RRSDEAPMFWBOHX-IZLXSQMJSA-N 160.238 1.603 0 30 ADAC CC(C)(C)N(CCCC(=O)O)N=O 5439426 LOBDXBITMYQKEM-UHFFFAOYSA-N 188.227 1.633 0 30 ADAC Nc1ccc2c(n1)N=C1C=CC=C[C@@H]12 6472777 PDOGMEOTHUKLHD-SSDOTTSWSA-N 183.214 1.960 0 30 ADAC in-vitro CN[C@H]1CCc2c(cccc2OC)C1 13759784 VBJJOYHRWXQNFV-JTQLQIEISA-N 191.274 1.772 0 30 ADAC CN1C(=O)Cc2cc(F)ccc21 22001111 WROABDKGDNIESH-UHFFFAOYSA-N 165.167 1.345 0 30 ADAC c1ccc2c(c1)OC1(CCNC1)O2 32171657 OUJKSHSWNVQPCI-UHFFFAOYSA-N 177.203 1.147 0 30 ADAC in-vitro CCCCCOC(=O)[C@H](C)N 38665428 LVQOUOQYHMUCIY-ZETCQYMHSA-N 159.229 1.067 0 30 ADAC C[C@@H](N)c1ccc2c(c1)CCN2 75845036 UQROIBMQDWLVQU-SSDOTTSWSA-N 162.236 1.674 0 30 ADAC in-vitro O=C1C[C@@H]2CCCC[C@@H]2N1 82185133 GFOOVKOSROWXAZ-BQBZGAKWSA-N 139.198 1.065 0 30 ADAC Cc1cc2cccc(CN)c2[nH]1 82850212 CBHCWOIMKOSFSO-UHFFFAOYSA-N 160.220 1.935 0 30 ADAC Cc1nc(Cl)c2c(n1)NCCC2 84233719 GMRNTDXJEWLUCE-UHFFFAOYSA-N 183.642 1.797 0 30 ADAC COC(OC)(OC)C(F)(F)F 140830158 YOPRCDRCWXCAMG-UHFFFAOYSA-N 174.118 1.142 0 30 ADAC OC[C@@H]1CCCc2scnc21 196646779 OPITVRBXKRIOFT-LURJTMIESA-N 169.249 1.555 0 30 ADAC COC(=O)[C@@H]1CC2(CCC1=O)CC2 575511129 BFCRZRFICHHRGV-SSDOTTSWSA-N 182.219 1.309 0 30 ADAC FC(F)(F)[C@H]1CC12CNC2 708632438 UNWWRACUANCBQU-BYPYZUCNSA-N 151.131 1.158 0 30 ADAC C[C@@H]1CCC[C@@H](C)N1N=O 5735703 MDOIIQGEWWYGKD-RNFRBKRXSA-N 142.202 1.931 0 30 ADAC c1ccc(CCN2CC2)cc1 5851422 QSHMWSLFNQLCNI-UHFFFAOYSA-N 147.221 1.545 0 30 ADAC COc1ccc(-c2c[nH]cn2)cn1 39089863 CWCCWNCHEATMPU-UHFFFAOYSA-N 175.191 1.480 0 30 ADAC O=C1CCC[C@H]([C@@H]2CCOC2)C1 70737469 XEQCOGGFZQKWQM-DTWKUNHWSA-N 168.236 1.782 0 30 ADAC in-vitro O=C(O)c1cc(C2CCC2)on1 82402751 VCXWKMHPBXCDRO-UHFFFAOYSA-N 167.164 1.640 0 30 ADAC C[C@@H](N)CCCCCCC(=O)O 83591086 VXBHEKXWXPQBQM-MRVPVSSYSA-N 173.256 1.759 0 30 ADAC CC(C)[C@@H](N)COCC(F)(F)F 87532784 YGPGEUNXTRRWKO-LURJTMIESA-N 185.189 1.549 0 30 ADAC CC(=O)c1cn(CC(F)(F)F)nn1 95774079 CSCYZBGTHQQFLN-UHFFFAOYSA-N 193.128 1.043 0 30 ADAC CC1=[N+]([O-])[C@@H](C)[C@@H](C)N(O)C1(C)C 100283861 FSBCMDYEKJICND-NKWVEPMBSA-N 186.255 1.218 0 30 ADAC C#C[C@H]1C[C@H]2C=C[C@H]1C2 116291695 RAAQQXNBYPXCRE-VGMNWLOBSA-N 118.179 1.832 0 30 ADAC NC(=S)[C@@H]1Cc2ccccc2O1 128741193 ROSGKELESFMVHN-QMMMGPOBSA-N 179.244 1.276 0 30 ADAC CCc1n[nH]c(CC)c1N 132490231 IMBJNOJXJVXFSE-UHFFFAOYSA-N 139.202 1.117 0 30 ADAC CCc1cccc(CO)c1O 200859089 HJQISZAVSZJHOC-UHFFFAOYSA-N 152.193 1.447 0 30 ADAC CC(=O)c1ccc(O)c2c1OCCO2 5438772 JTCQHKLPDZBYKO-UHFFFAOYSA-N 194.186 1.366 0 30 ADAC COc1ccc2c(c1)[C@@H](O)CC2 19727076 IAVGAIAOOXUVAD-JTQLQIEISA-N 164.204 1.675 0 30 ADAC in-vitro C[C@H](O)c1cscn1 34122625 DYKKXJKGYIHJGV-BYPYZUCNSA-N 129.184 1.196 0 30 ADAC in-vitro CC(=O)[C@H]1O[C@@H]1c1ccccc1 39071236 IGCQIHCZUYCYAA-NXEZZACHSA-N 162.188 1.716 0 30 ADAC CC[C@@]1(C)CNC[C@](C)(CC)N1 39113822 ZUPOYVQBLQLNMI-UWVGGRQHSA-N 170.300 1.517 0 30 ADAC Cc1nc(CO[C@@H]2CCNC2)cs1 51782020 GGMSRBBUKDWNNQ-SECBINFHSA-N 198.291 1.330 0 30 ADAC c1cnc2c(c1)[C@H]1CC[C@H]2N1 100458410 CCTCPRSPWROPKQ-HTQZYQBOSA-N 146.193 1.561 0 30 ADAC CC1(C)[C@H]2CNC[C@H]1C2 106562560 GKNCCWSNTQACMO-RNFRBKRXSA-N 125.215 1.252 0 30 ADAC C[C@H]1CC[C@@H](C)[C@@H]2C(=O)OC(=O)[C@H]12 218448530 DKEVJZAPFJJLJS-SOSBWXJGSA-N 182.219 1.368 0 30 ADAC OCC[C@@H]1C[C@H]1C(F)(F)F 642879579 UVRKXPIEDZVYFD-RFZPGFLSSA-N 154.131 1.567 0 30 ADAC CC(C)(C)[C@H]1N[C@H](C(=O)O)CS1 4336053 XCEINABKQJDSRC-FSPLSTOPSA-N 189.280 1.148 0 30 ADAC C[C@@H](N)c1c(F)cccc1OCCO 19873033 VTXBJIIDGCBMCA-SSDOTTSWSA-N 199.225 1.217 0 30 ADAC CC(=O)C[C@@]1(C)O[C@]1(C)C(C)=O 39072678 HNRGUKAXAKYPRP-RKDXNWHRSA-N 170.208 1.102 0 30 ADAC CCOC(=O)[C@H](N)C[C@@H](C)CC 44339652 ZDMCCLGPULNTFI-JGVFFNPUSA-N 173.256 1.313 0 30 ADAC CC[C@@H](N)CSC 54495009 FAAUQMPRGBNDHS-RXMQYKEDSA-N 119.233 1.087 0 30 ADAC in-vitro COC(=O)C1(N)CCC(C)(C)CC1 70654467 IBLCWGFLGHPIGR-UHFFFAOYSA-N 185.267 1.457 0 30 ADAC OC1(c2cccnc2)CCC1 84328083 JCKAICPLJWIPJC-UHFFFAOYSA-N 149.193 1.453 0 30 ADAC CC(C)(C)O[C@@H]1C[C@H](N)C1(C)C 85523108 XBYKLHIJRIEJOA-JGVFFNPUSA-N 171.284 1.927 0 30 ADAC CCO[C@H]1CCC[C@@H](O)C1 86603364 VMIHDEMXNIQISM-SFYZADRCSA-N 144.214 1.326 0 30 ADAC Cc1ccc2c(n1)NC(=O)CC2 95642529 UXHIBYLONSGIOH-UHFFFAOYSA-N 162.192 1.275 0 30 ADAC CO[C@@H]1CCCC[C@@H](C(=O)O)C1 107301669 DNVHINXMNIGPCU-HTQZYQBOSA-N 172.224 1.666 0 30 ADAC CC1(CCO)COC(C)(C)OC1 197471251 HUNFRZRMGWFSBB-UHFFFAOYSA-N 174.240 1.158 0 30 ADAC C[C@H]1CNC[C@@H](C(=O)OC(C)(C)C)C1 299805402 MPKJLVGZCOSWED-BDAKNGLRSA-N 199.294 1.574 0 30 ADAC COCC(C)C 2031651 ZYVYEJXMYBUCMN-UHFFFAOYSA-N 88.150 1.289 0 30 ADAC CC1=CC[P@@](C)(=O)C1 5457678 IAWDXWMSIQOZTQ-MRVPVSSYSA-N 130.127 1.939 0 30 ADAC Cc1cncc2ccncc12 14592467 LLWZYICPFDZZOG-UHFFFAOYSA-N 144.177 1.938 0 30 ADAC COC(=O)C[C@H](C)CCC(=O)O 34171476 RYVYFCYIMQBUJZ-ZCFIWIBFSA-N 174.196 1.050 0 30 ADAC Nc1nc(Cl)nc2c1CCCC2 38672021 FJKFSBRHRGKSGG-UHFFFAOYSA-N 183.642 1.591 0 30 ADAC [CH2-]c1c(C)nc2cc(N)ccc2[n+]1C 39115272 PJJJHNUNMLTYKL-UHFFFAOYSA-N 187.246 1.132 0 30 ADAC CCNc1ccnc(C)n1 45921683 YVXGIXZOTDMWHF-UHFFFAOYSA-N 137.186 1.217 0 30 ADAC Cc1cnccc1N1CCN[C@@H](C)C1 70046083 LUONNSFFFMTTEZ-JTQLQIEISA-N 191.278 1.188 0 30 ADAC C1=C2Cc3cc(n1c3)CO2 100228387 KJWNTHLYHFETPN-UHFFFAOYSA-N 133.150 1.373 0 30 ADAC Cc1cc2n(n1)C[C@@H](C)CN2 107117256 QBRCWSAZDQPMNE-LURJTMIESA-N 151.213 1.253 0 30 ADAC COc1ccccc1[C@@H](N)CF 107121960 OKMODPAAABCSNH-QMMMGPOBSA-N 169.199 1.665 0 30 ADAC NC[C@@H]1CCC[C@@H]2C[C@@H]12 107155929 LNDVUBMELRVYOP-GJMOJQLCSA-N 125.215 1.381 0 30 ADAC NCc1ccncc1OCC(F)F 149502125 NZNJOUZNZPSTKY-UHFFFAOYSA-N 188.177 1.184 0 30 ADAC in-vitro Cc1c(F)ccnc1F 200764642 QPIJZAZLVIMEBQ-UHFFFAOYSA-N 129.109 1.668 0 30 ADAC COC[C@H]1CCCNCC1 202215344 OFCJPUHUYWBTIH-QMMMGPOBSA-N 143.230 1.023 0 30 ADAC CC(F)(F)C1(C(=O)O)CCC1 213852751 RQWBQSWJFTZBJD-UHFFFAOYSA-N 164.151 1.897 0 30 ADAC O=C1CCC[C@H](C(F)(F)C(=O)O)C1 219763658 YJYUDCBMEGIOLQ-YFKPBYRVSA-N 192.161 1.466 0 30 ADAC NCc1ccc(F)cc1OC(F)F 238680767 FKJPWORNUAHRBC-UHFFFAOYSA-N 191.152 1.886 0 30 ADAC CC(C)[C@@H](N)C1(CO)CCC1 238855829 SWHGGGURSFRRNJ-MRVPVSSYSA-N 157.257 1.132 0 30 ADAC in-vitro CC(C)OC(=O)CC(C)(C)CO 238855968 UJMDHQJDBKRZKH-UHFFFAOYSA-N 174.240 1.347 0 30 ADAC c1ccc([C@H]2COCO2)cc1 2004450 OVKDCYKVNYLEHK-SECBINFHSA-N 150.177 1.732 0 30 ADAC O=C(O)CCOC1CCCC1 19508130 IRBKQZXDMTUMQT-UHFFFAOYSA-N 158.197 1.420 0 30 ADAC COC(=O)c1cc[nH]c1Cl 32303103 JJYROUBBPPVBNV-UHFFFAOYSA-N 159.572 1.455 0 30 ADAC in-vitro CC[C@H](N)COc1ccccc1 39089581 VKNIDSRZBZQPAH-VIFPVBQESA-N 165.236 1.803 0 30 ADAC in-vitro Cc1scnc1O 39134798 QTKIDTZHTGHFNI-UHFFFAOYSA-N 115.157 1.157 0 30 ADAC c1ccc(NCc2cn[nH]n2)cc1 41050774 HRBWQOHSFYQKOI-UHFFFAOYSA-N 174.207 1.417 0 30 ADAC in-vitro Cc1ccccc1[C@H]([C@H](C)N)N(C)C 43033997 QVYNBHLPEFWUTQ-JQWIXIFHSA-N 192.306 1.945 0 30 ADAC in-vitro S=c1[nH]c2c([nH]1)CCC2 72417320 JQOCDEYTHCYOPD-UHFFFAOYSA-N 140.211 1.561 0 30 ADAC in-vitro Cc1csc(CO[C@H]2CCNC2)n1 87391695 JKIBYUCZUVVZKR-QMMMGPOBSA-N 198.291 1.330 0 30 ADAC CCCCn1c(O)cc(N)nc1=S 100404288 PSDQUAUDIKMOFV-UHFFFAOYSA-N 199.279 1.700 0 30 ADAC CC(=O)c1ccc2c(c1)C(=O)NC2 107334016 BONOBVZICFQMKM-UHFFFAOYSA-N 175.187 1.133 0 30 ADAC CC(C)(C)OC(=O)N[C@H]1CCCO1 140848858 IZEUYFNMBADKNU-SSDOTTSWSA-N 187.239 1.648 0 30 ADAC C[C@@H]1CN[C@H](C)C(C)(C)O1 307376613 WCONOGJLGNIZNP-RNFRBKRXSA-N 143.230 1.162 0 30 ADAC Nc1ccc(F)c(O)c1Cl 575722190 GXTPLEWDBIMADO-UHFFFAOYSA-N 161.563 1.767 0 30 ADAC Cc1nccnc1-c1ccn[nH]1 143044 BHACACUWJSHSAY-UHFFFAOYSA-N 160.180 1.175 0 30 ADAC O=[P@@H](O)[C@H](O)[C@H]1CC=CCC1 5426208 DSBHGCYOYNEWJN-BQBZGAKWSA-N 176.152 1.128 0 30 ADAC in-man Nc1ccc([S@@](=O)C(F)F)cc1 13014944 UZTPYPWZQDZXCR-LBPRGKRZSA-N 191.202 1.599 0 30 ADAC in-vitro CC(C)NCc1ccccc1N 34305374 LMZQLDWKPXNCJR-UHFFFAOYSA-N 164.252 1.767 0 30 ADAC CN(C)CC[C@@H]1CCC[C@@H]1CCO 39112048 CITLBROBLSMYJB-WDEREUQCSA-N 185.311 1.737 0 30 ADAC CN1CCN[C@H](c2ccsc2)C1 39114353 UHUOUCNTJJCWBQ-VIFPVBQESA-N 182.292 1.324 0 30 ADAC Cc1cc([C@@H](O)CN)ccc1F 49804944 BYIAKDOTQNJMKG-VIFPVBQESA-N 169.199 1.126 0 30 ADAC Cc1cc(CN)co1 82828811 JCEWFVSQKKVQDD-UHFFFAOYSA-N 111.144 1.047 0 30 ADAC CNC[C@@H](C)C(C)(C)C 84325285 DQODAOLMFSZRFN-SSDOTTSWSA-N 129.247 1.888 0 30 ADAC Cc1nc(C=O)cc(C(F)(F)F)n1 95642167 KHXQPLHTSDCRNW-UHFFFAOYSA-N 190.124 1.616 0 30 ADAC N[C@H]1CCOc2c(C(=O)O)cccc21 104677305 QRJZDAQMJZIVIE-QMMMGPOBSA-N 193.202 1.167 0 30 ADAC c1ccc([C@H]2CCON2)cc1 116738875 SZBQTXQFIXPDKF-SECBINFHSA-N 149.193 1.653 0 30 ADAC CON[C@@H](C)c1cccs1 132961833 FOULATQLWHNSMA-LURJTMIESA-N 157.238 1.960 0 30 ADAC CCN1CCC[C@@H]1[C@H]1CCCN1 238854714 OVYCGVYGAZPFRY-NXEZZACHSA-N 168.284 1.223 0 30 ADAC CC1(C)[C@@H](C(=O)O)[C@H]1C1CCOCC1 300800027 AGSCBEZWZFJUAP-RKDXNWHRSA-N 198.262 1.770 0 30 ADAC O=C(O)C[C@H]1CCC(F)(F)CO1 885375171 CGBWOESJJHBVER-RXMQYKEDSA-N 180.150 1.275 0 30 ADAC CC(=O)Nc1scc(C)c1C(N)=O 80623 AHGPFJVXAMTZCD-UHFFFAOYSA-N 198.247 1.114 0 30 ADAC CN(C)Cc1ccccc1F 14218111 NSCATPOHERQCFD-UHFFFAOYSA-N 153.200 1.887 0 30 ADAC OCCCN1CCCCCCC1 35114481 RQYLJRHPYHJWQD-UHFFFAOYSA-N 171.284 1.635 0 30 ADAC in-vitro CCCc1cnc(CCC)c(N)n1 39114167 IIFDUPNWWDUOHE-UHFFFAOYSA-N 179.267 1.964 0 30 ADAC CC1(C)C=CCO1 39320432 VTJBOLLYKNPLGP-UHFFFAOYSA-N 98.145 1.351 0 30 ADAC C=C=C(C)CC(=O)O 39617215 ZZVNGHVCLCWWAD-UHFFFAOYSA-N 112.128 1.192 0 30 ADAC NNc1nc2cc(N)ccc2s1 45237201 MNLZQXHVLIEVCQ-UHFFFAOYSA-N 180.236 1.164 0 30 ADAC C[C@H](N)c1cccc(-n2cncn2)c1 72266535 YORJPTCHURTTBO-QMMMGPOBSA-N 188.234 1.287 0 30 ADAC in-vitro CC(C)Cc1oncc1C(=O)O 74332489 KCIYRGSQDRPECX-UHFFFAOYSA-N 169.180 1.571 0 30 ADAC Cc1coc(CO)c1 95935629 GFZPVRIBUPUXRP-UHFFFAOYSA-N 112.128 1.080 0 30 ADAC C[C@@H]1CCc2nc(C(=O)O)ccc2C1 214895027 GWIWTOWKRPUFHK-SSDOTTSWSA-N 191.230 1.905 0 30 ADAC O=C(O)[C@@H]1C[C@H]1[C@@H]1CCCOC1 224148207 SCAXFFBNBOWPRM-GJMOJQLCSA-N 170.208 1.134 0 30 ADAC CC(C)O[C@H]1CCN[C@H](C)C1 229552159 WLIWCCFSVLOCRP-BDAKNGLRSA-N 157.257 1.552 0 30 ADAC Cn1cc([C@@H]2CSCCCN2)cn1 642882273 NPQPWFIXSSJMCP-VIFPVBQESA-N 197.307 1.188 0 30 ADAC CN[C@H]1c2ccccc2CC[C@@H]1O 1584989 KUDUKVRCFKJXBL-QWRGUYRKSA-N 177.247 1.254 0 30 ADAC O=NN1CSCSC1 5134805 HAGCCDDROWPBPR-UHFFFAOYSA-N 150.228 1.322 0 30 ADAC in-vitro COc1cc(C[C@@H]2CO2)ccc1O 5999093 WQAPNRUAKQGQLB-MRVPVSSYSA-N 180.203 1.342 0 30 ADAC Fc1ccc2cc3n(c2c1)CCNC3 39115402 QXMDFFHPPMKMNZ-UHFFFAOYSA-N 190.221 1.884 0 30 ADAC Cc1ccccc1-c1c[nH]c(=O)[nH]1 42750028 LLBMMBZOTLJWCF-UHFFFAOYSA-N 174.203 1.678 0 30 ADAC CCC(CC)[C@H]1C[C@H](N)CCO1 69851049 UHNVXBUVWKYCPX-NXEZZACHSA-N 171.284 1.929 0 30 ADAC in-vitro N[C@H](c1cccnc1)[C@H]1CCOC1 82456771 LYPKOUNPEXXXLQ-VHSXEESVSA-N 178.235 1.118 0 30 ADAC CC1([C@]2(C)C[C@H]2N)CC1 87366480 MZOJCTLXKPJMNY-HTRCEHHLSA-N 125.215 1.524 0 30 ADAC CC(C)Oc1cnccc1N 238163878 BECODDZYPZZGTF-UHFFFAOYSA-N 152.197 1.451 0 30 ADAC COCC1CC=CC1 307597330 NKXUKUPJOIOBRW-UHFFFAOYSA-N 112.172 1.599 0 30 ADAC in-vitro CC(C)Sc1nnc(S)n1C 131836 MFGGCHGERZJVHG-UHFFFAOYSA-N 189.309 1.604 0 30 ADAC CCNc1cc(C(N)=S)ccn1 19479389 NIXNAGLBWHHCLB-UHFFFAOYSA-N 181.264 1.148 0 30 ADAC in-vitro OC[C@@H](F)COc1ccccc1 34589098 FQKQBMLTXIZUJU-MRVPVSSYSA-N 170.183 1.396 0 30 ADAC CCCN1CC[C@@H](C(C)=O)C1 39070149 DRZNIQXRRNKDFQ-SECBINFHSA-N 155.241 1.307 0 30 ADAC CCCN(C)CCc1c[nH]cn1 39082423 NXYSHDOQGYUPCO-UHFFFAOYSA-N 167.256 1.294 0 30 ADAC CCNc1noc(C)c1C(=O)OCC 39084604 VZKNHZUCFRFRGU-UHFFFAOYSA-N 198.222 1.592 0 30 ADAC CCC[C@H]1N=C(OC)CN=C1OC 39115054 QVGDKBMGPDFUDM-SSDOTTSWSA-N 184.239 1.259 0 30 ADAC CC1(C)CC[C@H](O)C1 39319657 QKFKROULLRFXMV-LURJTMIESA-N 114.188 1.557 0 30 ADAC in-vitro CCOC(=O)[C@H]1C[C@@H]1c1ccncc1 40435106 UGYNFXSWOUTZCL-ZJUUUORDSA-N 191.230 1.748 0 30 ADAC O=C1C[C@@H]2CNc3ccccc3N12 45814353 BEZAYRKMZNUHCS-SSDOTTSWSA-N 174.203 1.217 0 30 ADAC Cc1noc(C)c1CO[C@@H]1CCNC1 51782024 LXZZSHUNASWVTN-SECBINFHSA-N 196.250 1.170 0 30 ADAC in-vitro CC(C)CCC1(O)CC1 54346358 ZEPSUAFMMKHQJW-UHFFFAOYSA-N 128.215 1.948 0 30 ADAC NCc1ncc(-c2ccccc2)cn1 70947521 LUXPSIILQXKKGX-UHFFFAOYSA-N 185.230 1.602 0 30 ADAC in-vitro OCc1ccc([C@H]2CCCN2)cc1 72201497 BUEOCCAQASXLLE-LLVKDONJSA-N 177.247 1.603 0 30 ADAC C[C@H](O)c1ccccc1C(=O)O 75852842 GPBOXVCIWMHAJH-LURJTMIESA-N 166.176 1.438 0 30 ADAC Clc1ccc([C@@H]2CNCCO2)nc1 83282939 GNQHEEOTSITUKT-VIFPVBQESA-N 198.653 1.396 0 30 ADAC CC(C)(C)OC(=O)NC1[C@H]2COC[C@H]12 100098812 QQBGKSBDJGITSF-BQBZGAKWSA-N 199.250 1.156 0 30 ADAC Nc1ccc2c(n1)N=C1C=CC=C[C@H]12 100456322 PDOGMEOTHUKLHD-ZETCQYMHSA-N 183.214 1.960 0 30 ADAC in-vitro C[C@H]1CC[C@H](N2CCNCC2)CC1 106187748 JSPCWYQQBFGMBJ-PHIMTYICSA-N 182.311 1.470 0 30 ADAC C[C@@H]1CC[C@H](C(=O)O)S1 140784127 LGZJNCHQIKMJRA-RFZPGFLSSA-N 146.211 1.355 0 30 ADAC C[C@@]1(Br)C[C@@H]1CO 238472412 DLEUEWUKWDRKGD-RFZPGFLSSA-N 165.030 1.152 0 30 ADAC in-vitro Oc1c(F)ccnc1F 238724159 CHNSVRAQNVFBHX-UHFFFAOYSA-N 131.081 1.065 0 30 ADAC CO[C@@]1(CO)CCC[C@@H](C)C1 307619788 ZGWBYBZVUHSTQZ-BDAKNGLRSA-N 158.241 1.574 0 30 ADAC Sn1nnc2ccccc21 16545709 QEQMGPQHHWLTHV-UHFFFAOYSA-N 151.194 1.124 0 30 ADAC CC(=O)OC(C)(C)CCC[C@@H](C)N 33506712 DYNMECVGAALBLK-MRVPVSSYSA-N 187.283 1.846 0 30 ADAC CCOC(=O)c1cncc(C)c1N 35973445 NSMKGPNJCOXWLH-UHFFFAOYSA-N 180.207 1.149 0 30 ADAC CN(C)[C@@H](O)c1ccccc1 36399553 GALLYJPJRSKTMN-VIFPVBQESA-N 151.209 1.239 0 30 ADAC CC[C@H](NC1CCCC1)C(=O)OC 37970298 BOTKCVUBIOIUFR-VIFPVBQESA-N 185.267 1.470 0 30 ADAC O=CO[C@@H]1CC[C@H]2CCC[C@H]21 38646190 LIERIUBKWIGWPD-IWSPIJDZSA-N 154.209 1.738 0 30 ADAC COC(=O)[C@H]1Cc2ccccc2[C@H]1N 38886210 HGHMWCSHDBTEDN-VHSXEESVSA-N 191.230 1.032 0 30 ADAC COC(=O)c1nc2ccc(N)cc2o1 39083766 GFDTTWCNENSYDR-UHFFFAOYSA-N 192.174 1.197 0 30 ADAC CCc1cnc(OC)c(C)n1 39113390 KTGLSFZUDOBUIA-UHFFFAOYSA-N 152.197 1.356 0 30 ADAC Cc1nc2c(nc1C)[C@H](O)C[C@@H]2C 39114130 UKOVFBANQMTRGT-YLWLKBPMSA-N 178.235 1.634 0 30 ADAC Cc1cc(CN)cc(Cl)c1O 39128412 UEMDDNULTOFYGA-UHFFFAOYSA-N 171.627 1.813 0 30 ADAC N[C@H]1CC[C@@H]1c1nccs1 45823656 XUEABXITWAMPKU-WDSKDSINSA-N 154.238 1.348 0 30 ADAC CO[C@H]1Cc2ccc(N)cc2C1 95348150 CUUNQQMCFMLKNH-JTQLQIEISA-N 163.220 1.382 0 30 ADAC in-vitro COC(=O)c1sc(Cl)nc1N 95761809 XJEGTQDOGZSFKN-UHFFFAOYSA-N 192.627 1.165 0 30 ADAC NCCc1ccnc(F)c1Cl 95768734 WMGINOLPGPWQTP-UHFFFAOYSA-N 174.606 1.375 0 30 ADAC OCc1cc2cccc(F)c2[nH]1 95930528 YNYWCKVYCYZQGH-UHFFFAOYSA-N 165.167 1.799 0 30 ADAC OCc1ccc(Cc2ccco2)o1 96329082 SYHMSIIXGFYQFN-UHFFFAOYSA-N 178.187 1.956 0 30 ADAC O=C1N=Cc2ccccc21 3652737 XTBAPWCYTNCZTO-UHFFFAOYSA-N 131.134 1.259 0 30 ADAC C[C@H]1CSC(=N)S1 6037923 CDJQVYPZJVUJNS-VKHMYHEASA-N 133.241 1.790 0 30 ADAC C[C@H](CC(=O)O)c1ccco1 20259948 OAYKXVOHCCDXHA-ZCFIWIBFSA-N 154.165 1.858 0 30 ADAC in-vitro CC(C)CO[C@H]1CCCC[C@@H]1O 33637728 QYNMQOJKJIUWRX-UWVGGRQHSA-N 172.268 1.963 0 30 ADAC CC(=O)N[C@@H]1CCc2cccnc2C1 34016994 REZAVWOBIDORRL-SNVBAGLBSA-N 190.246 1.075 0 30 ADAC COC(=O)c1cc(CCO)cs1 38950257 CZULKROWRXVUNJ-UHFFFAOYSA-N 186.232 1.070 0 30 ADAC in-vitro Oc1ccc2c(c1)C=CCO2 39647763 NAHHIXKSGGSPOL-UHFFFAOYSA-N 148.161 1.798 0 30 ADAC O=C(c1ccccc1)C1(O)CCC1 39647931 AHQHVUBVTPKJQW-UHFFFAOYSA-N 176.215 1.784 0 30 ADAC O[C@H]1COc2ccc(F)cc21 71250701 YQBZKBUZKDPWJW-ZETCQYMHSA-N 154.140 1.252 0 30 ADAC O=C(O)c1ccccc1[C@H]1CCOC1 107178449 DRUSPOIDJOQEGX-QMMMGPOBSA-N 192.214 1.889 0 30 ADAC CC1(C(=O)O)C[C@@H]2C[C@H]2C1 126521552 AMZUWYPKPDPEHH-WDSKDSINSA-N 140.182 1.507 0 30 ADAC in-vitro C[C@H]1CNCC[C@]12CCCN(C)C2 134373225 BHFAUCTWMHSJLO-QWRGUYRKSA-N 182.311 1.328 0 30 ADAC C[C@H]1[C@H]2CCCN1CC2 198574933 FNNXZZNSWAPTMJ-YUMQZZPRSA-N 125.215 1.491 0 30 ADAC NC[C@@H]1CCN1C1CCCCCC1 575495943 FYKPPFQFRLJAKE-NSHDSACASA-N 182.311 1.742 0 30 ADAC C[C@H](O)C[C@@H]1CCCCN1C 14695444 JOHKCJPJMSCFBX-IUCAKERBSA-N 157.257 1.242 0 30 ADAC biogenic,in-vitro NCC[C@H](N)c1ccccc1 39375624 PLDPCRJUQLPMNU-VIFPVBQESA-N 150.225 1.035 0 30 ADAC in-vitro NCc1cnn(C2CCCCC2)c1 40538493 CUHDPSAUYMUIIU-UHFFFAOYSA-N 179.267 1.847 0 30 ADAC in-vitro Cc1cc(C)cc(CC(=O)C(=O)O)c1 43392770 YIRQAMCZOQWMPC-UHFFFAOYSA-N 192.214 1.500 0 30 ADAC C[C@H](O[C@H]1CCNC1)c1ccccn1 95068440 PJGDJYMKGAUMBI-UWVGGRQHSA-N 192.262 1.521 0 30 ADAC Cc1cccc([S@@](=O)O)c1C 147478030 POAPQDFSSNTAIQ-UHFFFAOYSA-N 170.233 1.884 0 30 ADAC C[C@@H]1CC[C@H](O)[C@@H]([C@@H]2CCCCN2)C1 224264174 OTTRXXKJZPYVOE-WYUUTHIRSA-N 197.322 1.926 0 30 ADAC in-vitro CN[C@@H](C)Cc1ccc2c(c1)COC2 238318792 RFIJNWGOFCMHHI-VIFPVBQESA-N 191.274 1.867 0 30 ADAC CCOC(=O)c1cc(C)n(C2CC2)n1 261333854 YAELEFUJMXDMMM-UHFFFAOYSA-N 194.234 1.703 0 30 ADAC CC1(C)CC[C@@H](F)C1=O 950757417 APSXXQAHSABFPB-RXMQYKEDSA-N 130.162 1.714 0 30 ADAC C[C@@H](N)CNc1ccccc1 5551304 RNQLRGJXXXBNMK-MRVPVSSYSA-N 150.225 1.446 0 30 ADAC in-vitro NCC1(c2ccncc2)CC1 33487075 ALFWXUALIKPMMK-UHFFFAOYSA-N 148.209 1.072 0 30 ADAC in-vitro OCCCC[C@H]1CCCO1 34365143 USGLOBLTQVEPRF-QMMMGPOBSA-N 144.214 1.328 0 30 ADAC Nc1ccc(-c2cc(N)ccn2)nc1 35569564 NMDHNTARELAJBR-UHFFFAOYSA-N 186.218 1.308 0 30 ADAC CC[C@H](C)N(C(N)=O)[C@@H](C)CC 39309979 FTPSXMKMTGZCJB-YUMQZZPRSA-N 172.272 1.964 0 30 ADAC CC(C)(C)c1cnc(N)cn1 44117616 ZPLFLWYVKJJONN-UHFFFAOYSA-N 151.213 1.356 0 30 ADAC COC(C)(C)CCCN 62498422 GKXFHAJFAKDPBO-UHFFFAOYSA-N 131.219 1.150 0 30 ADAC CCC(=O)Oc1ccccc1O 87489450 YAPRWCFMWHUXRS-UHFFFAOYSA-N 166.176 1.708 0 30 ADAC COc1cc(F)cc(C=O)n1 95765561 PUNVWMHBLFIROQ-UHFFFAOYSA-N 155.128 1.042 0 30 ADAC NCc1ccc(C2COC2)cc1 96028791 HWFNEJREITUOIU-UHFFFAOYSA-N 163.220 1.259 0 30 ADAC C#C[C@@H]1CC=CCC1 111354781 ATMSQOAHGUFOMY-MRVPVSSYSA-N 106.168 1.976 0 30 ADAC C[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C 143880243 ZQUJUMROTWQJDY-SSDOTTSWSA-N 197.234 1.708 0 30 ADAC C[C@H]1CCCC[C@H]1OB1OCCO1 195761101 VOLVWRZXEXIWFP-DTWKUNHWSA-N 184.044 1.613 0 30 ADAC O=c1[nH]ncc2c1cc1n2CCCC1 204660410 OKLIUUXZPLEMNE-UHFFFAOYSA-N 189.218 1.061 0 30 ADAC O=C(O)C1(C2CC2)CC=CC1 575479769 WZYQWSLDRGYGAX-UHFFFAOYSA-N 152.193 1.817 0 30 ADAC COC(=O)C[C@H](O)CCC=C(C)C 2511794 ZZZIRALWFXCROK-SECBINFHSA-N 186.251 1.657 0 30 ADAC CC[C@@H](CO)Nc1ccc(C=O)cc1 38532487 REVVFBIOIFGJRH-JTQLQIEISA-N 193.246 1.682 0 30 ADAC CC(C)C1CCN(C=O)CC1 39062822 RXKOCLOIEAVBGV-UHFFFAOYSA-N 155.241 1.511 0 30 ADAC CCN(CC)C[C@@H]1CCC[C@H]1N 39111861 BZHLKUHXZYWBQH-VHSXEESVSA-N 170.300 1.456 0 30 ADAC CCOC(=O)c1ccc(C)c(C)n1 115414262 AQAGWGBFNHFMLO-UHFFFAOYSA-N 179.219 1.875 0 30 ADAC CC(C)(C)[S@](C)(=N)=O 118563908 ZJUMQDAODKLMFI-MRVPVSSYSA-N 135.232 1.461 0 30 ADAC in-vitro C#Cc1cccc(N)c1C#N 118849595 KVJKPSYLJPOPBS-UHFFFAOYSA-N 142.161 1.122 0 30 ADAC O=C(O)[C@@H]1C[C@@H](c2ccccc2)O1 197280946 JNLVZJFVFCIJNZ-IUCAKERBSA-N 178.187 1.601 0 30 ADAC O=C(O)[C@@H](F)C1=CCCCC1 258541802 ONCOJDOHJGOFHO-ZETCQYMHSA-N 158.172 1.910 0 30 ADAC CO[C@@H]1C[C@@H](C(=O)O)C12CCC2 306428092 LXKKDVLTBFMOAE-NKWVEPMBSA-N 170.208 1.276 0 30 ADAC CC(=O)O[C@H]1[C@H]2CC[C@@H](C2)[C@H]1N(C)C 514251762 OSPCWIPIBDYJAZ-MMWGEVLESA-N 197.278 1.278 0 30 ADAC Nc1ncc(C[C@@H]2CCCOC2)s1 575462531 HVSRXPPJQQRJJV-ZETCQYMHSA-N 198.291 1.694 0 30 ADAC N[C@@H]1CO[C@H]1c1ccccc1 669371530 DKGZFLVUJPLCIL-BDAKNGLRSA-N 149.193 1.085 0 30 ADAC O=C(O)c1cc(C(F)(F)F)co1 4644792 QAEQVRIMEKACAT-UHFFFAOYSA-N 180.081 1.997 0 30 ADAC CC[C@H]1CCCC(=O)O1 5932939 JFVQYQDTHWLYHG-LURJTMIESA-N 128.171 1.492 0 30 ADAC Nc1cccc2c(C(=O)O)nccc12 16696918 NGBQVPOIXGREJI-UHFFFAOYSA-N 188.186 1.515 0 30 ADAC CC(C)(C)c1nnc2ccncc2n1 26495657 ISNIXAJRVMVQES-UHFFFAOYSA-N 188.234 1.717 0 30 ADAC O=CNCCc1ccc(F)cc1 78578401 HKFLEZIFUBLFKU-UHFFFAOYSA-N 167.183 1.114 0 30 ADAC O=C(O)[C@@H]1CCO[C@H]1c1cccnc1 86245300 KSSTUVUVNZQLNW-BDAKNGLRSA-N 193.202 1.244 0 30 ADAC Clc1cnc2c(c1)COCC2 95761508 JYICUKSZPYTITK-UHFFFAOYSA-N 169.611 1.808 0 30 ADAC Nc1nnc(Nc2ccccc2)o1 98095740 ZTTVVGLZVROMGF-UHFFFAOYSA-N 176.179 1.395 0 30 ADAC C[C@]1(F)CCCC1=O 197465808 ARFJWCAOPXMQOX-LURJTMIESA-N 116.135 1.468 0 30 ADAC Cc1ccn2c(C(=O)O)cnc2c1C 238538960 MHIZRWXYKITNHK-UHFFFAOYSA-N 190.202 1.649 0 30 ADAC C[C@@H]1C(=N)NC[C@@H]2CCC[C@@H]12 306564779 FAGKEMJUWBXDFF-FXQIFTODSA-N 152.241 1.619 0 30 ADAC CCCCC(=O)CCP(=O)(O)O 958537944 DUKQXDCNTQLVCQ-UHFFFAOYSA-N 194.167 1.314 0 30 ADAC Cc1nc(N)cnc1C(F)(F)F 2265361420 UHFMOCOXUOXMGE-UHFFFAOYSA-N 177.129 1.386 0 30 ADAC NCCc1cc2ccccn2c1 11587381 SUSCRBNRTGRASZ-UHFFFAOYSA-N 160.220 1.441 0 30 ADAC CC(C)C[C@H](CN)N1CCCCC1 22214851 QKIPINBBFOGIHI-LLVKDONJSA-N 184.327 1.846 0 30 ADAC COC(=S)C(C)C 34132933 WRDMVWDLJLMECM-UHFFFAOYSA-N 118.201 1.616 0 30 ADAC OCCCC[C@@H]1CCCO1 34365144 USGLOBLTQVEPRF-MRVPVSSYSA-N 144.214 1.328 0 30 ADAC CC(=O)c1ncnn1C(C)C 39069932 WMMLTIJTNLANHN-UHFFFAOYSA-N 153.185 1.062 0 30 ADAC Nc1c(S)ccc(F)c1F 39088920 NAHBKMLDMIVFNJ-UHFFFAOYSA-N 161.176 1.836 0 30 ADAC Cc1nc2c([n+]([O-])c1C)CC[C@H]2C 39114133 OJBZIHFTXVZPOT-ZCFIWIBFSA-N 178.235 1.382 0 30 ADAC COC[C@H]1CCCC(=S)N1C 39124649 GCWIRBGKIUUGAF-SSDOTTSWSA-N 173.281 1.445 0 30 ADAC Cc1cc(C)n(CN(C)C)n1 39133884 DXCLUDFJOFGBRF-UHFFFAOYSA-N 153.229 1.019 0 30 ADAC O=C(O)c1nnc(C(F)(F)F)s1 83282463 SFBQYVLKYKXYCL-UHFFFAOYSA-N 198.125 1.255 0 30 ADAC C1CC[C@H](C2CCOCC2)CNC1 107129830 SUVDCNQDCJXNDX-NSHDSACASA-N 183.295 1.803 0 30 ADAC Cc1ccc(N)c(N)c1Cl 147372684 MSCWIJSCUIEMGN-UHFFFAOYSA-N 156.616 1.813 0 30 ADAC CC(C)[C@H](CO)[C@H](N)C(C)C 238856351 VSHCEUIAWHCTNY-DTWKUNHWSA-N 159.273 1.234 0 30 ADAC CC1(N2CCC2)CCC(=O)CC1 669371607 JVLVPEMZTWDXAI-UHFFFAOYSA-N 167.252 1.594 0 30 ADAC OCCO[C@H]1C/C=C/CCCC1 2265352316 CMUIWTRMODKTKL-YWNRKNDBSA-N 170.252 1.884 0 30 ADAC O[C@H]1CCCC[C@H](O)CC1 5133909 BIYRBPAUTLBNTB-YUMQZZPRSA-N 144.214 1.062 0 30 ADAC Nc1cc[nH]c(=S)c1 20230896 OZKUGIVLHQMDCP-UHFFFAOYSA-N 126.184 1.326 0 30 ADAC NC1=N[C@H]2CCCC[C@H]2S1 20354376 YNLKURISMZATTF-NTSWFWBYSA-N 156.254 1.359 0 30 ADAC O=c1[nH]c2cc3c(cc2s1)OCO3 33884263 KSHPCWFBCVSBBV-UHFFFAOYSA-N 195.199 1.318 0 30 ADAC CN[C@@H]1CCOc2ccc(F)cc21 35652888 AWBUHEQFXQGVQZ-SECBINFHSA-N 181.210 1.869 0 30 ADAC COc1ccc(CN)cc1SC 39090098 SYNZGLBHMKYQCG-UHFFFAOYSA-N 183.276 1.876 0 30 ADAC NCc1ccnc(-c2ccccc2)n1 45206101 VSGYXILAPHTAGU-UHFFFAOYSA-N 185.230 1.602 0 30 ADAC Cc1ccn(C2CCNCC2)n1 70629747 VMNHNSAFXUMPJW-UHFFFAOYSA-N 165.240 1.116 0 30 ADAC in-vitro OC[C@H]1CCNc2cc(F)ccc21 84767793 GXRLAXOTOHSNQU-SSDOTTSWSA-N 181.210 1.717 0 30 ADAC CC(=O)[C@H]1CCN1C(=O)OC(C)(C)C 197138382 UUYQIFODBYTPSK-MRVPVSSYSA-N 199.250 1.585 0 30 ADAC C[C@@H](N)C1(Cl)CC1 575465750 KXCZYOWZRXEUPB-SCSAIBSYSA-N 119.595 1.105 0 30 ADAC O=C(O)C1(n2ccc(C3CC3)n2)CC1 2265384685 JJRXTPAIAFVNME-UHFFFAOYSA-N 192.218 1.334 0 30 ADAC CCC(F)(F)CO 3880141 UNOKOFMLFNVANI-UHFFFAOYSA-N 110.103 1.024 0 30 ADAC CCn1cc(C(=O)O)c(C(C)(C)C)n1 41043590 WFSYFONIRTXLLC-UHFFFAOYSA-N 196.250 1.899 0 30 ADAC O=C(O)[C@H]1C[C@H]1C1CCCC1 51690471 ZRBBKMRFKSYVAN-YUMQZZPRSA-N 154.209 1.897 0 30 ADAC C[C@@H]1CC[C@H](O)[C@H]([C@@H]2CCCN2)C1 86501173 AMGNTQDPJICVPK-RCWTZXSCSA-N 183.295 1.536 0 30 ADAC in-vitro O=C(O)C[C@]12CCC[C@@H]1C2 104727811 FYHBFSYKSVEITO-HTRCEHHLSA-N 140.182 1.651 0 30 ADAC CC(C)OC(C)(C)CO 143421795 SCCFIIJWZWAXFL-UHFFFAOYSA-N 132.203 1.182 0 30 ADAC CCN1CCC[C@H]1[C@H]1CCCN1 238854715 OVYCGVYGAZPFRY-ZJUUUORDSA-N 168.284 1.223 0 30 ADAC CSC1=NCC(C)(C)CN1 6584796 FEQITIUGVYPYGB-UHFFFAOYSA-N 158.270 1.335 0 30 ADAC C[C@@H]1CCCC[C@@H]1NCCO 20052903 IWNHWTZZFLTMPV-BDAKNGLRSA-N 157.257 1.147 0 30 ADAC C1CCC([C@H]2CCN2)CC1 23890827 ZJCADVWPGSPQGU-SECBINFHSA-N 139.242 1.929 0 30 ADAC Nc1nc2ccccc2c2[nH]cnc12 28222586 HQBUPOAKJGJGCD-UHFFFAOYSA-N 184.202 1.693 0 30 ADAC in-vitro C[C@@H]1C[C@H](Cc2ccccc2)NC1=O 33638664 WPMFKCWRVDOCEC-MWLCHTKSSA-N 189.258 1.754 0 30 ADAC CC[C@H]1CC=NN1C(=O)OC 33901040 BHLOOHRJCILVDA-LURJTMIESA-N 156.185 1.223 0 30 ADAC Nc1ccnc(-c2cccc(N)n2)c1 35569560 YUFDXOCNMBTQQM-UHFFFAOYSA-N 186.218 1.308 0 30 ADAC C[C@H]1Oc2ccccc2C[C@@H]1N 39201802 VCGUMKZUBRBXKV-APPZFPTMSA-N 163.220 1.337 0 30 ADAC Cc1cnncc1C 39437029 XVGNFWZFFMUSPR-UHFFFAOYSA-N 108.144 1.093 0 30 ADAC C=CS(=O)(=O)C(F)(F)F 39947493 MDPHUVMALYIVCT-UHFFFAOYSA-N 160.116 1.065 0 30 ADAC in-vitro CC1CCC([C@H](CN)CC(=O)O)CC1 85114174 WPWJEYDSOZNVDG-RTBKNWGFSA-N 199.294 1.862 0 30 ADAC CC(=O)[C@@H]1CCO[C@H]1C 87224167 AFLWQLKUHZFTQL-BQBZGAKWSA-N 128.171 1.000 0 30 ADAC C/C(O)=C/C(=S)S 100067799 HXRXZPIACFFKQE-IHWYPQMZSA-N 134.225 1.705 0 30 ADAC CC1(O)CCC(F)(F)CC1 113180395 WDCKELGNLDSSOI-UHFFFAOYSA-N 150.168 1.947 0 30 ADAC NC[C@]1(CO)CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 256291674 GVGPFLIEYRRVKZ-HTFCKZLJSA-N 195.306 1.380 0 30 ADAC CC(C)(C)c1coc(C(=O)O)n1 258485896 JONDHZQQGJLNKO-UHFFFAOYSA-N 169.180 1.670 0 30 ADAC OCC(F)(F)c1cccnc1 259038298 SLQKABSUBCTOOL-UHFFFAOYSA-N 159.135 1.166 0 30 ADAC OC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@H]12 675074066 WYMQSKOGYPUXDN-VRGHQRLXSA-N 138.210 1.271 0 30 ADAC CCCCOCCO[C@H](C)CO 1849644 XGSQEQCOQAAOHE-SECBINFHSA-N 176.256 1.201 0 30 ADAC CCCCOC(=O)CCC(=O)O 5513983 OGYSYXDNLPNNPW-UHFFFAOYSA-N 174.196 1.195 0 30 ADAC biogenic,in-vitro Clc1ccc[nH]1 37624150 PLGXRTUGMZEVII-UHFFFAOYSA-N 101.536 1.668 0 30 ADAC CCCC[C@H]1C[C@H]1C(=O)OC 39087985 LMLAOWLMYPQPKR-JGVFFNPUSA-N 156.225 1.986 0 30 ADAC CNc1cccc(N2CCNCC2)c1 39115485 XYQCDEDDTAPKCK-UHFFFAOYSA-N 191.278 1.138 0 30 ADAC C[C@@H]1C[C@]1(CN)c1cccs1 76596185 DSAODKWYCRULIU-VXNVDRBHSA-N 167.277 1.984 0 30 ADAC CCc1ccnnc1Cl 88187545 JWNYANPTYPOIRZ-UHFFFAOYSA-N 142.589 1.692 0 30 ADAC in-vitro O=C(O)[C@@H]1CCCC[C@H](O)C1 107302164 KCWKIICOTHWYCL-RQJHMYQMSA-N 158.197 1.012 0 30 ADAC C[C@@H]1CC(CN)C[C@@H](C)O1 107397032 PXKYQRMDUIMEAZ-RNFRBKRXSA-N 143.230 1.149 0 30 ADAC in-vitro CNC1CCC2(CC1)C[C@H]2C(=O)O 306734796 VENVQSWMKGZHHU-ZCUBBSJVSA-N 183.251 1.239 0 30 ADAC CN(C)[S@](=N)(=O)c1ccccc1 306747346 GBYIDZXKVPVBPS-LBPRGKRZSA-N 184.264 1.569 0 30 ADAC CCC(=O)NCc1cccc(F)c1 39126115 FXKXZWPXJMMPIU-UHFFFAOYSA-N 181.210 1.852 0 30 ADAC CN1CCO[C@H](c2ccccc2)C1 39280804 FXDYCASQPGXSMZ-NSHDSACASA-N 177.247 1.690 0 30 ADAC C[C@@H](c1ccccc1)[C@@H](O)CN 41046471 XJOFUFBSSUXTFV-WPRPVWTQSA-N 165.236 1.110 0 30 ADAC NCCCSCC(F)(F)F 85316158 DUKOQUFOFIQWAM-UHFFFAOYSA-N 173.203 1.631 0 30 ADAC in-vitro COC(=O)[C@H]1CCC(C)(C)C1=O 86865330 GQALPOWUSYCKFO-LURJTMIESA-N 170.208 1.165 0 30 ADAC Cc1ccccc1C1[C@@H]2CNC[C@@H]12 107124539 LXUUNHSVDPTANI-GHMZBOCLSA-N 173.259 1.928 0 30 ADAC COc1ncccc1[C@H]1CCNC1 108291993 VAMPNXUHXIAMET-QMMMGPOBSA-N 178.235 1.167 0 30 ADAC C[C@@H](O)C[S@](=O)c1ccccc1 137238369 OXMABGRJYRIPQD-PRHODGIISA-N 184.260 1.175 0 30 ADAC OC[C@@H]1C[C@]12CC2(F)F 220381462 ZAVLRGAJDPFMOR-WHFBIAKZSA-N 134.125 1.024 0 30 ADAC O=C(O)C1CC[C@H]2C[C@@H]2CC1 238598774 SYZCVZHKNRHROQ-YUMQZZPRSA-N 154.209 1.897 0 30 ADAC NCC[C@H]1CCC2(CCOCC2)CO1 616582952 QVIVNNRZMJCLSD-SNVBAGLBSA-N 199.294 1.311 0 30 ADAC Cc1ccc([C@@H](O)[C@H](C)N)cc1 2009384 HYFSOKGGCDALKV-WPRPVWTQSA-N 165.236 1.376 0 30 ADAC in-vitro Nc1ccc2c(c1)CCC[C@H]2C(=O)O 39083731 NZCHHIVQVWKFIZ-SNVBAGLBSA-N 191.230 1.773 0 30 ADAC N[C@H]1CCC[C@]12CCCC2=O 39111610 MRGZPBUMYSOTJZ-CBAPKCEASA-N 153.225 1.237 0 30 ADAC CC(=O)n1[nH]c2ccc(C)cc2c1=O 39128693 ROABPYFOISNXEN-UHFFFAOYSA-N 190.202 1.298 0 30 ADAC C[C@@H]1CC[C@@](C)(CN)C1 77260090 YZCFBICYFBSXMM-HTQZYQBOSA-N 127.231 1.771 0 30 ADAC O=NN1CCOc2ccccc21 118724424 UBNHYVLVDRHLLL-UHFFFAOYSA-N 164.164 1.567 0 30 ADAC C1CN(C[C@@H]2C[C@H]3CC[C@H]2C3)CCO1 306723775 SPGRQVZTUAPOEI-SRVKXCTJSA-N 195.306 1.755 0 30 ADAC CCC[C@H]1CC=NN1 32215898 YJMMTFQSMKYWSB-LURJTMIESA-N 112.176 1.134 0 30 ADAC COC(=O)Oc1cccc(N(C)C)c1 32233298 PQWKERBYLCLADP-UHFFFAOYSA-N 195.218 1.898 0 30 ADAC C[C@]1(C(=O)O)CC=CC[C@@H]1C(=O)O 33607545 IIOYAXLMGNWCQN-MUWHJKNJSA-N 184.191 1.128 0 30 ADAC NCc1cc2cc[nH]c2cn1 34577782 AXCSAAHUNFWNFI-UHFFFAOYSA-N 147.181 1.022 0 30 ADAC C1=Cn2cccc2CN=N1 39078036 IAMXDWBNPJSHAQ-UHFFFAOYSA-N 133.154 1.882 0 30 ADAC COC(=O)CC[C@H]1CCCC[C@H]1O 39220416 SKJIMYBTUMTICC-RKDXNWHRSA-N 186.251 1.491 0 30 ADAC C1CC2(CCSCC2)CN1 51955239 WFKPMOVNSJXQQE-UHFFFAOYSA-N 157.282 1.493 0 30 ADAC CCc1cccc(F)c1CO 113565055 OVNADUBHFTZOJZ-UHFFFAOYSA-N 154.184 1.880 0 30 ADAC in-vitro NC1CCC2(CC1)CSC2 521400590 MZAWAFWUIKXAJA-UHFFFAOYSA-N 157.282 1.621 0 30 ADAC CC(=O)[C@H]1CCCCN1C 5434391 JJFAXQMDKIUTID-MRVPVSSYSA-N 141.214 1.060 0 30 ADAC CC(C)C(=O)C[C@@H]1CCCO1 37464083 YCMDQIOSDZRHLZ-QMMMGPOBSA-N 156.225 1.781 0 30 ADAC O=S1(=O)N=C(O)C2=C1CCCC2 38338776 ZQYWVWZVMZOZIB-UHFFFAOYSA-N 187.220 1.114 0 30 ADAC Nc1cc(C(=O)O)cs1 38804043 GDCXAVLSIKFZMY-UHFFFAOYSA-N 143.167 1.029 0 30 ADAC in-vitro OCc1cc(Cl)nnc1Cl 59437818 PGICESQILFHKHS-UHFFFAOYSA-N 179.006 1.276 0 30 ADAC C1=CN=CCC=N1 82171293 KOQDCAMXEHEMTH-UHFFFAOYSA-N 94.117 1.003 0 30 ADAC CC(C)[C@@H]1C[C@H](CO)CCO1 84348514 NJOJKZIRFDRORU-BDAKNGLRSA-N 158.241 1.430 0 30 ADAC CCCn1ccc(CN)c1 85582574 ZNKPVILXADENLY-UHFFFAOYSA-N 138.214 1.357 0 30 ADAC in-vitro N[C@@H]1CC[C@H]2C[C@@H]2C1 101153464 UFGBMEFPOGIKLC-RRKCRQDMSA-N 111.188 1.134 0 30 ADAC C[C@H]1CNCC[C@@]12CCCN(C)C2 134373181 BHFAUCTWMHSJLO-WDEREUQCSA-N 182.311 1.328 0 30 ADAC FC(F)(F)[C@H]1CCNCC1(F)F 257818071 CNXFKNDRHQKZPA-BYPYZUCNSA-N 189.127 1.794 0 30 ADAC CCOC(=O)[C@H](N)CCC1CCCC1 300719498 AYTJJNTZSBVCHV-SNVBAGLBSA-N 199.294 1.847 0 30 ADAC c1cc2c(cc1C1OCCO1)OCO2 5844337 VKRLFWZYZOPSHP-UHFFFAOYSA-N 194.186 1.461 0 30 ADAC O=C1CCC=C2CCCCN12 20920272 AMSKQOBRDYFGLP-UHFFFAOYSA-N 151.209 1.677 0 30 ADAC CN1CCC[C@H](c2ccc[n+]([O-])c2)O1 32212669 ZCOHEDXFTUNXCB-SNVBAGLBSA-N 194.234 1.018 0 30 ADAC CC(C)c1ccccc1S(N)(=O)=O 36667012 MJGJMQGRZOEPJD-UHFFFAOYSA-N 199.275 1.457 0 30 ADAC in-vitro CCNCC(=O)OCc1ccccc1 44295977 LHNDGMZUQIKDNH-UHFFFAOYSA-N 193.246 1.339 0 30 ADAC C1=c2c(ccc3c2=NCS3)N=N1 45236591 RUVGAGPVSWQCHV-UHFFFAOYSA-N 175.216 1.205 0 30 ADAC CCc1cccc2c1CCNC2 52202553 BIUMAWDGXWJADT-UHFFFAOYSA-N 161.248 1.895 0 30 ADAC CCCCC[C@H](F)C(=O)O 62715595 SZKQQZKIGFBZHS-LURJTMIESA-N 148.177 1.989 0 30 ADAC C[C@H](N)c1cccc(-n2ccnc2)c1 71790721 IXPMKBMVQBDDBE-VIFPVBQESA-N 187.246 1.892 0 30 ADAC in-vitro O=C(O)c1cc(-c2ccns2)on1 74242857 XTIUUDVNPJRLDU-UHFFFAOYSA-N 196.187 1.496 0 30 ADAC Nc1[nH]ncc1C(=O)c1ccccc1 75577580 VZRRGPQFSVSHRE-UHFFFAOYSA-N 187.202 1.223 0 30 ADAC COc1cc(-n2cccn2)ccc1N 82390998 LQYCWFDQDGDZNO-UHFFFAOYSA-N 189.218 1.463 0 30 ADAC CC(C)(C)OC(=O)[C@@H]1CCC[C@H]1N 82919607 TUOXUKFPVXCENT-HTQZYQBOSA-N 185.267 1.456 0 30 ADAC CC(C)[C@H](N)C(F)F 87687361 DVZXECSZXQCXPG-BYPYZUCNSA-N 123.146 1.235 0 30 ADAC COC(=O)c1cc(C)cc2cn[nH]c12 89197181 SWLFUUBPIXNXMN-UHFFFAOYSA-N 190.202 1.658 0 30 ADAC in-vitro Cc1cc(F)cc2c1OCC[C@@H]2N 95638886 LQYPVZGJJRSKMC-VIFPVBQESA-N 181.210 1.916 0 30 ADAC Cc1nccc(Cl)c1C=O 95761195 HLWQILPVVRCONG-UHFFFAOYSA-N 155.584 1.856 0 30 ADAC CC(C)(C)c1cc2n(n1)CCCNC2 107358128 NLPWFJXZKUKWML-UHFFFAOYSA-N 193.294 1.674 0 30 ADAC CCCCCC[C@H]1OC[C@@H](O)CO1 111851996 ZIWLHBBLQRQFSA-MGCOHNPYSA-N 188.267 1.691 0 30 ADAC COc1cc([C@H](C)N)cc(C)n1 306914731 SFWBCDYYBVUJPC-ZETCQYMHSA-N 166.224 1.418 0 30 ADAC CNC1(C(=O)OC(C)(C)C)CC1 685947966 VCLVMLAUJXGWAJ-UHFFFAOYSA-N 171.240 1.080 0 30 ADAC O=S1(=O)C=C(C(F)(F)F)CC1 757079744 GCXNRMNVCUPWMJ-UHFFFAOYSA-N 186.154 1.251 0 30 ADAC CC(C)(C)c1[nH]ncc1CN 20470623 RROXPBCHBGEMAI-UHFFFAOYSA-N 153.229 1.166 0 30 ADAC O=C(O)c1nocc1Br 26547664 WANIKKFYGQPNDL-UHFFFAOYSA-N 191.968 1.135 0 30 ADAC COc1ccc(C2CCNCC2)cn1 38539414 ASNQLHHAVFULOP-UHFFFAOYSA-N 192.262 1.557 0 30 ADAC Cc1cc(CCO)c(C)s1 39407615 UOSGVMNPXNASFC-UHFFFAOYSA-N 156.250 1.900 0 30 ADAC in-vitro C[C@H]1CC[C@@](C)(CN)C1 77260091 YZCFBICYFBSXMM-JGVFFNPUSA-N 127.231 1.771 0 30 ADAC COC(=O)c1ccc(C(F)F)nc1 107267577 RZSVFYJGODSQHD-UHFFFAOYSA-N 187.145 1.806 0 30 ADAC C1CC[C@H]([C@H]2CCOC2)CNC1 128622360 DMDIUHSDJYBJFE-UWVGGRQHSA-N 169.268 1.413 0 30 ADAC O=Cc1ccc(O)s1 145191383 ZAGQHACBBWVDGI-UHFFFAOYSA-N 128.152 1.266 0 30 ADAC CC[C@@H]1CC[C@H](C)NC1=O 307601221 RXTOBTRQQPIIFE-NKWVEPMBSA-N 141.214 1.311 0 30 ADAC COc1ccc(OC)c(CCCN)c1 11596900 RTBLTCFCRGIGFB-UHFFFAOYSA-N 195.262 1.595 0 30 ADAC in-vitro CCCC[C@H](C)C(=O)OC 32151109 NCFJODHIQVLMQF-ZETCQYMHSA-N 144.214 1.986 0 30 ADAC CC[C@@H](C)C(=O)C(OC)OC 32223737 SLJQWQAYIRMBLJ-ZCFIWIBFSA-N 160.213 1.221 0 30 ADAC O=C(O)C1(NCc2ccccc2)CC1 39083717 OEAREUSJNXNILN-UHFFFAOYSA-N 191.230 1.393 0 30 ADAC Cc1cccc(N2CCC(O)CC2)c1 41205428 DIWADYROGRQDDC-UHFFFAOYSA-N 191.274 1.956 0 30 ADAC O=C(O)[C@H]1OCc2ccccc21 82404404 HIOSHCHNUDGLDS-QMMMGPOBSA-N 164.160 1.343 0 30 ADAC Cc1cnc(C[C@H]2CCNC2)s1 84337148 CHLJKWYCIDLUKM-MRVPVSSYSA-N 182.292 1.604 0 30 ADAC CC(C)(C)OC(=O)N1C(=O)C[C@H]2C[C@H]21 114054812 APRHZCZIWPERLL-RNFRBKRXSA-N 197.234 1.542 0 30 ADAC FC1(F)CCCNC12CCOCC2 258796963 HBPMUOXXPMQQJV-UHFFFAOYSA-N 191.221 1.554 0 30 ADAC COC(=O)[C@@H]1CCC[C@H](C(C)(C)C)N1 950757403 ZIJLSAZUBWLKRL-DTWKUNHWSA-N 199.294 1.716 0 30 ADAC COC(=O)[C@@H]1C(=O)CCCC1(C)C 22004017 LVRRGMFLSBNYAV-QMMMGPOBSA-N 184.235 1.555 0 30 ADAC CCOC(=O)[C@@H]1CC12CCC2 32181516 NMHNCGKWEZUMIX-ZETCQYMHSA-N 154.209 1.740 0 30 ADAC CC(=O)c1c[nH]c(C=O)c1C 38887356 XXXHGFHHHUNHII-UHFFFAOYSA-N 151.165 1.338 0 30 ADAC COC/C=C1\OC(=O)C=C1C 39059530 ZOXGLRXHQDWCBJ-CLTKARDFSA-N 154.165 1.020 0 30 ADAC CC(C)[C@@H]1OCC[C@@H]1C(=O)O 85137514 UPQVLGYJZWGVBV-BQBZGAKWSA-N 158.197 1.132 0 30 ADAC in-vitro CO[C@H](CC(C)(C)C)C(=O)O 107159398 PXYOQFVPHJVRDY-ZCFIWIBFSA-N 160.213 1.522 0 30 ADAC COCC1(CCN)CCC1 107396891 MWTNXFGVLYZXOB-UHFFFAOYSA-N 143.230 1.152 0 30 ADAC in-vitro Nc1cc(Cl)c(F)cc1C=O 146434695 XXICUUMWAHBIBR-UHFFFAOYSA-N 173.574 1.874 0 30 ADAC CO[C@H](CO)COCc1ccccc1 5998263 XWFZEOQPMROJSH-LLVKDONJSA-N 196.246 1.211 0 30 ADAC Sc1cn2ccccc2n1 13207463 ORWVKTQCOTXXKE-UHFFFAOYSA-N 150.206 1.623 0 30 ADAC Cc1cc(O)c(C)c(C)c1N 22012523 NMSCVRBXXWPFSK-UHFFFAOYSA-N 151.209 1.900 0 30 ADAC C[C@H](O)CN[C@@H]1CCC[C@@H]1C 101627487 RTCHTYFCIQYJIA-XHNCKOQMSA-N 157.257 1.145 0 30 ADAC C[C@@H](O)C[C@H]1CCCCO1 128313831 QQFGIEKVRKWTCS-HTQZYQBOSA-N 144.214 1.326 0 30 ADAC Cc1ccc([Si](C)(C)CCO)o1 199086162 BJXBHQURIGFJBS-UHFFFAOYSA-N 184.311 1.496 0 30 ADAC CN[C@H](C)Cc1ccc2c(c1)COC2 238325072 RFIJNWGOFCMHHI-SECBINFHSA-N 191.274 1.867 0 30 ADAC O=C(O)[C@@H]1CC[C@@H]2C[C@@H]21 250667230 SGNCWPSYNGIKPA-PBXRRBTRSA-N 126.155 1.117 0 30 ADAC O=C(O)C[C@H]1CC2(CC2)CO1 721846853 MMEMKVLGQSPSEN-LURJTMIESA-N 156.181 1.030 0 30 ADAC COCCOc1ccc(OC)cc1N 19389837 KRFLXEYSMNRRAI-UHFFFAOYSA-N 197.234 1.303 0 30 ADAC COCc1nnc(Cl)s1 71051015 CFDHRDUBZIULSV-UHFFFAOYSA-N 164.617 1.338 0 30 ADAC in-vitro CC(C)(O)c1ccc(O)c(F)c1 75846158 OYKUYFZOPABONW-UHFFFAOYSA-N 170.183 1.759 0 30 ADAC CC1(C)C[C@]1(Cl)C(=O)O 78498742 CEUNXMNQSLWWMS-LURJTMIESA-N 148.589 1.479 0 30 ADAC C#CC1(O)CCC(C(=O)OCC)CC1 115337541 XSBUERWWCICHDP-UHFFFAOYSA-N 196.246 1.104 0 30 ADAC C[C@@H]1CN(c2ccncc2F)CCN1 133636119 CYYLHSCUIYFRNW-MRVPVSSYSA-N 195.241 1.019 0 30 ADAC O=C1OC(=O)[C@H]2[C@H]1[C@H]1CC[C@H]2C12CC2 200589584 FJWIIGXUELDWEY-WCTZXXKLSA-N 192.214 1.122 0 30 ADAC COC(=O)[C@@H]1CCCC[C@H](N)C1 215467499 UWMPYVMDOPGUHO-SFYZADRCSA-N 171.240 1.067 0 30 ADAC C[C@H]1CCCN[C@@H]1C(=O)OC(C)(C)C 235633342 MWMHFSGRPVHGQT-IUCAKERBSA-N 199.294 1.716 0 30 ADAC OC[C@@H]1CC[C@@H]2[C@H]3C[C@@H](C[C@@H]3O)[C@H]21 256603035 UXQDVMLNTSETMB-JYRVZRIJSA-N 182.263 1.022 0 30 ADAC OC[C@@H]1CCCC2(CCC2)O1 307577200 LQEXKIDWTNTFGC-QMMMGPOBSA-N 156.225 1.471 0 30 ADAC CO[C@@H]1OC(=O)c2cc(F)ccc21 725331001 MBOSMRHAKICPIO-SECBINFHSA-N 182.150 1.641 0 30 ADAC CC(=O)OCC(C)(C)C 1587724 QLNYTCSELYEEPV-UHFFFAOYSA-N 130.187 1.596 0 30 ADAC in-vitro ClN1CCCCC1 2038843 CIQJWKNJDQKPPO-UHFFFAOYSA-N 119.595 1.626 0 30 ADAC CN(C)Cc1ccc(CN)s1 16942847 SAJLJLAEWLRFAD-UHFFFAOYSA-N 170.281 1.268 0 30 ADAC CCCC[C@H]1C(=O)CC[C@H]1C(=O)OC 33506347 ICIZBTGTSKEFDG-RKDXNWHRSA-N 198.262 1.945 0 30 ADAC O=C(O)[C@H]1C[C@@H]2CCCCC2=N1 34504930 PIBUCWVTUGZXRB-POYBYMJQSA-N 167.208 1.475 0 30 ADAC CC[C@]1(C(N)=O)Cc2ccccc2O1 34527590 UFJXRIWQJZLCGT-LLVKDONJSA-N 191.230 1.256 0 30 ADAC COC(=O)[C@@H]1Cc2ccccc2[C@H]1N 36439331 HGHMWCSHDBTEDN-NXEZZACHSA-N 191.230 1.032 0 30 ADAC O=C(O)C[C@@H]1CCCC[C@H]1F 44375740 QDKLOKBBYKZQMJ-NKWVEPMBSA-N 160.188 1.989 0 30 ADAC CCC(=O)c1cn[nH]c1 54741709 KTBAKMGXIFCKHC-UHFFFAOYSA-N 124.143 1.002 0 30 ADAC in-vitro O=C(O)COCCc1cccc(F)c1 57937738 ZQZNDNBZRCYWAU-UHFFFAOYSA-N 198.193 1.469 0 30 ADAC CC1([C@@]2(C)C[C@H]2N)CC1 87366482 MZOJCTLXKPJMNY-SVRRBLITSA-N 125.215 1.524 0 30 ADAC CC(C)(C)[C@@H](N)C(F)F 87687374 LIKBBFFDALBMLC-BYPYZUCNSA-N 137.173 1.625 0 30 ADAC NC[C@]1(CO)CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 142118548 GVGPFLIEYRRVKZ-HGCLJGPKSA-N 195.306 1.380 0 30 ADAC CC1=CC(=O)O[C@@H]1Nc1ccccc1 238219040 PCAAVLYNROOQDP-NSHDSACASA-N 189.214 1.928 0 30 ADAC O[C@@H]1CCC[C@H]1[C@H]1CCCCN1 238833238 AILPVFCDNZXYFP-IVZWLZJFSA-N 169.268 1.290 0 30 ADAC CN1CCC[C@@H]1[C@H]1CCCCN1 238855905 UADZBVXKQFURSB-NXEZZACHSA-N 168.284 1.223 0 30 ADAC C[C@H]1CO[C@@H](c2ccco2)O1 1674309 YYYNPYRBPLTQJC-POYBYMJQSA-N 154.165 1.714 0 30 ADAC CC(=O)c1coc(=O)c2ccccc12 5167645 CDKQBDUTSTYSQN-UHFFFAOYSA-N 188.182 1.996 0 30 ADAC COCc1csc(C(=O)O)c1 20442299 DXFUEEMJYGBLKZ-UHFFFAOYSA-N 172.205 1.593 0 30 ADAC in-vitro C[C@@H]1CCCC[C@@]1(C)N 33610292 KMLNXROOABNOMI-HTQZYQBOSA-N 127.231 1.914 0 30 ADAC C=C1NC(=O)c2ccccc21 34215521 WOASUPWBFMXCNJ-UHFFFAOYSA-N 145.161 1.401 0 30 ADAC Cc1ccc2c(c1)c(CCN)cn2C 34515264 OAQIQXOQHLLSQL-UHFFFAOYSA-N 188.274 1.988 0 30 ADAC in-vitro CCN(C)C(=O)Nc1cccc(N)c1 37079177 OKTAWEMFFXDZMA-UHFFFAOYSA-N 193.250 1.752 0 30 ADAC in-vitro CC(C)Nc1cc(C(=O)O)ccc1N 38234873 AWFDIXGNUASTED-UHFFFAOYSA-N 194.234 1.787 0 30 ADAC N[C@H]1N=Nc2cccnc21 39051585 RZLALESOSDBMBJ-LURJTMIESA-N 134.142 1.136 0 30 ADAC CC(=O)C[C@@H]1C[C@@H]1C 39067132 PKMDCJHRWGCLQC-FSPLSTOPSA-N 112.172 1.622 0 30 ADAC COc1cc(N)cc(C(C)=O)c1 39071867 ZEFWFBQRNIKGSN-UHFFFAOYSA-N 165.192 1.480 0 30 ADAC COC(=O)[C@H]1SC1(C)C 39087593 DMJOCADPPPCNJW-SCSAIBSYSA-N 146.211 1.053 0 30 ADAC Cc1csc(NC#N)n1 39134714 LINOGRHPXXFLFS-UHFFFAOYSA-N 139.183 1.345 0 30 ADAC CC[C@@H](C)N(C(N)=O)[C@H](C)CC 39309980 FTPSXMKMTGZCJB-HTQZYQBOSA-N 172.272 1.964 0 30 ADAC N[C@H](CC1CCCCCC1)C(=O)O 44285054 WJKZEQGDVZCGPZ-SECBINFHSA-N 185.267 1.759 0 30 ADAC FC1CC1 59092218 XAVRRVJJYIFROR-UHFFFAOYSA-N 60.071 1.118 0 30 ADAC Cc1ccc([C@H](C)C(=O)O)c(O)c1 79793473 OFFRVASYEAWIFS-ZETCQYMHSA-N 180.203 1.889 0 30 ADAC COC[C@]1(C2CC2)CCCN1 86526476 SHEXISWAZXFOMK-VIFPVBQESA-N 155.241 1.165 0 30 ADAC in-vitro COc1cccc2c1OC(=O)CC2 98179003 KDODNHXOXGQLSV-UHFFFAOYSA-N 178.187 1.547 0 30 ADAC C[Si](C)(CC(=O)O)c1ccccc1 195755444 AZXBEYAODSEDFH-UHFFFAOYSA-N 194.306 1.687 0 30 ADAC CN1C[C@]23CCCC[C@@]2(CNC3)C1 757124052 YKVXAFFLHSCSTB-GHMZBOCLSA-N 180.295 1.082 0 30 ADAC O=C(c1ccco1)N1CCSCC1 140261 NLZGZUVTOHQCQF-UHFFFAOYSA-N 197.259 1.469 0 30 ADAC c1cc(C2CCNCC2)co1 2577363 SZWFKWLVQFPBGD-UHFFFAOYSA-N 151.209 1.747 0 30 ADAC CN(C)[C@H](CCN)c1ccccc1 11762386 ZXSNXBIFMBANFQ-LLVKDONJSA-N 178.279 1.638 0 30 ADAC in-vitro C[C@@H](N)[C@@H](O)c1cccc(Cl)c1 20216854 OYGPLKFNQHPTBG-HZGVNTEJSA-N 185.654 1.721 0 30 ADAC in-vitro Cc1nccn1C1CCNCC1 31992558 SEFUBFWYOJSWHS-UHFFFAOYSA-N 165.240 1.116 0 30 ADAC CCCC[S@](=O)OC 33944081 HRRNQRJSBFSSKN-QMMMGPOBSA-N 136.216 1.097 0 30 ADAC C[C@]1(C(=O)O)C[C@]1(F)Cl 34348299 SNBFEECZTLYGBU-RFZPGFLSSA-N 152.552 1.386 0 30 ADAC in-vitro C[C@@H](CN)C(C)(C)C 37245718 CGXTZRLPKKSQOC-LURJTMIESA-N 115.220 1.627 0 30 ADAC in-vitro O=C(O)c1nsc2cc(O)ccc12 40434571 JULYSCCVGQZALO-UHFFFAOYSA-N 195.199 1.700 0 30 ADAC CS[C@@H](C(=O)O)C1CC1 84091058 QKYLCDDKBPKQER-RXMQYKEDSA-N 146.211 1.213 0 30 ADAC CC(C)(C(=O)O)[C@@H]1CCOC1 84307910 VQLALXXSPPKNDT-ZCFIWIBFSA-N 158.197 1.134 0 30 ADAC CO[C@@H](C)[C@H](N)Cc1cccc(C)c1 86575895 IUBWMXKCKORRKT-CMPLNLGQSA-N 193.290 1.900 0 30 ADAC Cc1ccc2c(c1)n(C)c[n+]2[O-] 95922512 BNMYFFFQYCZFCW-UHFFFAOYSA-N 162.192 1.120 0 30 ADAC CCC1=C(CC)C(N)=NC1=N 96331619 UYDWOQYHWGBDHE-UHFFFAOYSA-N 151.213 1.451 0 30 ADAC CC(=O)c1ccc(-n2ccnc2)nc1 117683432 TYVFEMRFHCSQOF-UHFFFAOYSA-N 187.202 1.470 0 30 ADAC CCc1cccc([C@H]2CNC(=O)C2)c1 238297601 ASYHOYVLDFPIMO-LLVKDONJSA-N 189.258 1.853 0 30 ADAC CN[C@H](C)C[C@H]1Cc2ccccc2O1 258192609 NLGCCLRMHVMRPS-KOLCDFICSA-N 191.274 1.988 0 30 ADAC NCC12CC(C1)[C@H](c1ccccc1)O2 2265381515 VSRGGZNNMACCQK-CXQJBGSLSA-N 189.258 1.865 0 30 ADAC CCCc1cccc[n+]1[O-] 5649542 AEMUJNMHHWNVSA-UHFFFAOYSA-N 137.182 1.273 0 30 ADAC C[C@H](CN)OCc1ccccc1 6443032 PGUFECZTCNQNTE-SECBINFHSA-N 165.236 1.550 0 30 ADAC CCn1nccc1C(OC)OC 21982196 QOBFDTWTYWGCPF-UHFFFAOYSA-N 170.212 1.194 0 30 ADAC C[C@@H]1C[C@@H](Cc2ccccc2)NC1=O 33638667 WPMFKCWRVDOCEC-KOLCDFICSA-N 189.258 1.754 0 30 ADAC Cc1cc[n+]([O-])c(C2CC2)c1 34743232 LNSSNMBSRZJBRR-UHFFFAOYSA-N 149.193 1.506 0 30 ADAC O=C1N[C@]23C=CC=C[C@]2(CCC3)O1 39094338 FXTJAIOBWZILFW-VHSXEESVSA-N 177.203 1.514 0 30 ADAC CCNc1cc(C)[nH]n1 39095969 IQQRVIOZEHKZNW-UHFFFAOYSA-N 125.175 1.150 0 30 ADAC CC(C)C(=O)Nc1ccncc1O 39139482 JGURKVVJMMMEOY-UHFFFAOYSA-N 180.207 1.382 0 30 ADAC FC(F)(F)c1cc2n(n1)CCNC2 83277732 UHWFJKFWEYJJJK-UHFFFAOYSA-N 191.156 1.005 0 30 ADAC O=C(O)c1cnc(Cl)cc1O 95642461 IFLVSTFTAIRQEJ-UHFFFAOYSA-N 173.555 1.139 0 30 ADAC O=C(Nc1cccnn1)c1ccccc1 116765284 YCWGZLSEIYAAKF-UHFFFAOYSA-N 199.213 1.729 0 30 ADAC OC[C@@H]1CCN1C1CCCCC1 143235675 ZGFZFNXAXDGQGF-JTQLQIEISA-N 169.268 1.386 0 30 ADAC CC1(C)C[C@@H]1CCCO 149974064 ZTZQBYAROXVBCX-ZETCQYMHSA-N 128.215 1.805 0 30 ADAC COc1ccncc1CCC(=O)O 214936974 MFVWUQGKUKKNFB-UHFFFAOYSA-N 181.191 1.107 0 30 ADAC C[C@H]1CCN2CC[C@H]1C2 255981215 JLTPSZOAYIXRRI-YUMQZZPRSA-N 125.215 1.348 0 30 ADAC CC[C@]1(C)CC[C@@H](C(=O)O)O1 306398023 KMUBQRDTJAQTGE-POYBYMJQSA-N 158.197 1.419 0 30 ADAC COCC1(CN)CC(F)(F)C1 642826254 USSMXWSXXWIBQM-UHFFFAOYSA-N 165.183 1.007 0 30 ADAC C[C@@H]1CC(=O)Nc2ccccc2O1 161123 ZPCZQESAHAVOLW-SSDOTTSWSA-N 177.203 1.796 0 30 ADAC CCSC(CC)(CC)C(N)=O 1844663 XLRAMYNDBVFENR-UHFFFAOYSA-N 175.297 1.784 0 30 ADAC c1nc(CCC[C@H]2CCCCN2)c[nH]1 13530287 UXYHRAYDBQKHHN-SNVBAGLBSA-N 193.294 1.875 0 30 ADAC COc1cc(OC)cc(OC(C)=O)c1 32192123 MAAFOXSRZLUBDI-UHFFFAOYSA-N 196.202 1.629 0 30 ADAC COc1ccc(C(=O)O)c(S)c1 34198656 HZTCEOITUGFBIS-UHFFFAOYSA-N 184.216 1.682 0 30 ADAC CCCN1CC[C@H](C(C)=O)C1 39070148 DRZNIQXRRNKDFQ-VIFPVBQESA-N 155.241 1.307 0 30 ADAC CS[C@@H]1CCC[C@](N)(C(=O)O)C1 39083501 OQOQGDBINBFUDN-HTRCEHHLSA-N 189.280 1.074 0 30 ADAC CC(=O)Nc1nc2ccc(C)cc2[nH]1 39409571 GBCFLCBVQWIVTK-UHFFFAOYSA-N 189.218 1.830 0 30 ADAC COC(=N)c1cccc(N)c1 95757684 DUGKVDGQJDZEKT-UHFFFAOYSA-N 150.181 1.241 0 30 ADAC CC(C)(F)CCC(=O)O 107115225 RKHCMZJEQQUZFV-UHFFFAOYSA-N 134.150 1.599 0 30 ADAC OC[C@H](F)C1CCCC1 108280494 FMVBBOWOYABPMF-ZETCQYMHSA-N 132.178 1.507 0 30 ADAC C[C@@H](CC1OCCO1)C1CC1 223735634 BUSMEGQAMJEUHJ-ZETCQYMHSA-N 156.225 1.796 0 30 ADAC N[C@H]1CCC2(CCOCC2)C1 257945605 DXNWMSATKBQQPA-QMMMGPOBSA-N 155.241 1.294 0 30 ADAC C[C@@H]1CC[C@H](C(C)(C)O)CN1C 686086533 UDOOXYSCJOAAHF-BDAKNGLRSA-N 171.284 1.488 0 30 ADAC in-vitro CC(C)(C(=N)NO)C1CC1 2265385659 YIZUBJRLRCOOLG-UHFFFAOYSA-N 142.202 1.379 0 30 ADAC CCc1cc2c(o1)CN(C)CC2 10622 NJASCAPNLUCKES-UHFFFAOYSA-N 165.236 1.830 0 30 ADAC Nc1ccc2c(c1)CC1(C2)OCCO1 1420642 WNBBAHAGIFFWOY-UHFFFAOYSA-N 191.230 1.111 0 30 ADAC Cc1ccc([C@@H](O)[C@@H](C)N)cc1 2009382 HYFSOKGGCDALKV-SCZZXKLOSA-N 165.236 1.376 0 30 ADAC in-vitro N[C@@H]1CCc2cc(O)ccc2C1 27549882 QXGFZXONNHGLNR-SECBINFHSA-N 163.220 1.208 0 30 ADAC C[C@H](O)[C@H](C)OCC(C)(C)C 32218697 BUDPZWULIDBRBH-YUMQZZPRSA-N 160.257 1.818 0 30 ADAC C/C=C1/C=C(C(=O)OC)[C@@H]1C 39087683 DNCGSBXRFQEOBQ-CDXJMXTPSA-N 152.193 1.682 0 30 ADAC COc1cc(Cl)cc(CCN)c1 84449681 WBQZILBLAGIXEG-UHFFFAOYSA-N 185.654 1.850 0 30 ADAC C[Si]1(C)CCCNC1 204488289 ZYMLDRLGDMIXKM-UHFFFAOYSA-N 129.279 1.227 0 30 ADAC Cc1cnc(Cl)c(O)n1 238523710 GFFQYVAIGKXDTB-UHFFFAOYSA-N 144.561 1.144 0 30 ADAC O=C(O)[C@@H]1C[C@H]1OCc1ccccc1 238672253 RIAXPUGLCKTZFG-NXEZZACHSA-N 192.214 1.676 0 30 ADAC N[C@]12CC[C@](C(=O)O)(CC1)CC2 2265340004 ITNWSEKOBRDGLY-DTORHVGOSA-N 169.224 1.123 0 30 ADAC O=C(O)CO[C@H]1C/C=C/CCCC1 2265352318 DJKQIAOCUVYXFZ-LXOKAJLYSA-N 184.235 1.977 0 30 ADAC C=C/C=C/Cl 2031635 PCPYTNCQOSFKGG-ONEGZZNKSA-N 88.537 1.925 0 30 ADAC CN(C)CCOC(=O)CC1CCCC1 6637702 HBZHOIQNDVYHAH-UHFFFAOYSA-N 199.294 1.672 0 30 ADAC Cc1ccccc1N1CC[C@H](CO)C1 11892757 KUAHZSNTKHCXPM-NSHDSACASA-N 191.274 1.814 0 30 ADAC CC(=O)C1=NCCC[C@H]1C 39068921 JVZLPEDBXLQRIU-ZCFIWIBFSA-N 139.198 1.446 0 30 ADAC C[C@H](N)C(=O)c1ccc(O)c(Cl)c1 39134960 DRQJRAGUCHRIMZ-YFKPBYRVSA-N 199.637 1.576 0 30 ADAC COCCC(C)(C)CN 54634481 IGWSTDYRCFOAGN-UHFFFAOYSA-N 131.219 1.008 0 30 ADAC in-vitro COC(=O)Cc1cnc2ccccn12 199117691 LNMNFOZLNGOOGB-UHFFFAOYSA-N 190.202 1.050 0 30 ADAC CC1(C)SCC=C1CO 238193662 BWFAJKNIKOXECO-UHFFFAOYSA-N 144.239 1.431 0 30 ADAC O=C(O)[C@]1(C(F)(F)F)CC=CCO1 238675996 GJUFSQIKILNOIT-LURJTMIESA-N 196.124 1.349 0 30 ADAC OC[C@@H]1CCC2(CCCC2)CN1 238676799 ALGUSOYPSGMARJ-VIFPVBQESA-N 169.268 1.291 0 30 ADAC C[C@]1(C(F)F)CO1 616582200 IAYYNPIDPKSVPX-SCSAIBSYSA-N 108.087 1.040 0 30 ADAC O=C(O)C[C@H]1CC[C@H](C2CC2)O1 675050830 QKINABTWHHGBCW-HTQZYQBOSA-N 170.208 1.419 0 30 ADAC Nc1ccc2cnncc2c1 20417311 IHRYNXNMVQFNPK-UHFFFAOYSA-N 145.165 1.212 0 30 ADAC O[C@H]1CC[C@@H]2C[C@H](O)CC[C@@H]2C1 26893977 OIXGILBUABDWRY-KYXWUPHJSA-N 170.252 1.308 0 30 ADAC COC(=O)N1C=CC[C@H]1C 39087303 MBWSNYGRYRIOQZ-ZCFIWIBFSA-N 141.170 1.361 0 30 ADAC CN(C)CC[C@H]1CCC[C@H]1CCO 39112051 CITLBROBLSMYJB-MNOVXSKESA-N 185.311 1.737 0 30 ADAC Nc1ccncc1-c1cccnc1 47212428 KLHQCGVQDJSZJJ-UHFFFAOYSA-N 171.203 1.726 0 30 ADAC Nc1nc2cc3c(cc2[nH]1)CCC3 59019976 USMPJFLVIXOVCY-UHFFFAOYSA-N 173.219 1.634 0 30 ADAC O=C1COC[C@@H]1Cc1ccccc1 76601320 UABYXFFGUUYCAX-JTQLQIEISA-N 176.215 1.445 0 30 ADAC CC(C)Cc1oncc1N 82410276 XZZNFFZEFRWMBN-UHFFFAOYSA-N 140.186 1.455 0 30 ADAC Cc1nc(C2(N)CC2)cs1 82843693 HLMUHKCQLFKHHD-UHFFFAOYSA-N 154.238 1.399 0 30 ADAC NCc1ncoc1C(F)(F)F 83269893 GZIDDERMQJYQKP-UHFFFAOYSA-N 166.102 1.152 0 30 ADAC COc1[nH]nc2cc(F)ccc12 107082939 WSRRSPVZFMWUGS-UHFFFAOYSA-N 166.155 1.711 0 30 ADAC O[C@H]1CCC=C(C2=CCCCC2)[C@H]1O 306680410 KPROEGAKJZUMER-NWDGAFQWSA-N 194.274 1.929 0 30 ADAC CCOC(C)(C)C(C)=O 2008367 CCFVIXLUALAAQN-UHFFFAOYSA-N 130.187 1.391 0 30 ADAC O[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12 2534454 FKZJBAXKHJIQDU-KBDSZGMXSA-N 152.237 1.803 0 30 ADAC CCOc1c(O)cc(C(=O)O)cc1O 14775869 FMZXLKMBFPAGDV-UHFFFAOYSA-N 198.174 1.195 0 30 ADAC COC(=O)[C@H]1C=CC=C(C)C1 39087719 PSBNYJKXCIYUJR-QMMMGPOBSA-N 152.193 1.682 0 30 ADAC CCN(CC)C[C@H]1CCC[C@@H]1N 39111860 BZHLKUHXZYWBQH-ZJUUUORDSA-N 170.300 1.456 0 30 ADAC CC[C@H](C)c1cn2c(n1)CNCC2 62605476 GWRBFKVBWGHZAB-QMMMGPOBSA-N 179.267 1.500 0 30 ADAC CC(C)[C@@H]1C[C@@H](CO)CCO1 84348523 NJOJKZIRFDRORU-IUCAKERBSA-N 158.241 1.430 0 30 ADAC CC(C)Oc1ccc(CN)nc1 86790368 VGHCHVPLLOTDJK-UHFFFAOYSA-N 166.224 1.328 0 30 ADAC CC1(C(=O)CN)CCCC1 87330406 DBBBWCIWIJFGBP-UHFFFAOYSA-N 141.214 1.095 0 30 ADAC CC/C(O)=C\N1CC1 104375350 ZGIGJCNPZCKNSK-AATRIKPKSA-N 113.160 1.111 0 30 ADAC O=Cc1sncc1Br 215590923 MNNUROHOKPDRKM-UHFFFAOYSA-N 192.037 1.718 0 30 ADAC O=C(O)C[C@@H]1CC[C@]2(CCNC2)C1 2265385715 IHCJTVQYZXUGIK-WPRPVWTQSA-N 183.251 1.241 0 30 ADAC O=C1CN(c2ccccc2)C=N1 2004524 KIWUSLOGPWBUND-UHFFFAOYSA-N 160.176 1.062 0 30 ADAC CC(C)[C@H](O)CC[C@H](C)CCO 5761149 NNEAXJVXQGZFAF-VHSXEESVSA-N 174.284 1.802 0 30 ADAC CC(C)(C)O[C@H]1CCCNC1 39017343 RSMXSKJUTTWWLA-QMMMGPOBSA-N 157.257 1.554 0 30 ADAC CO[C@H]1CN[C@H](c2nc(C)c(C)[nH]2)C1 41066859 FKFLQBWAWUQGOW-BDAKNGLRSA-N 195.266 1.076 0 30 ADAC COC(=O)[C@H]1NCCc2sccc21 44592701 RHLSLYPEUMKXNA-QMMMGPOBSA-N 197.259 1.108 0 30 ADAC CO[C@H](C(=O)O)c1ccccc1O 75575842 MMBRQEDFVLANNZ-QMMMGPOBSA-N 182.175 1.164 0 30 ADAC in-vitro CS[C@@H]1CCC(=O)C1 82819857 HNXDUCKJAPPFNF-ZCFIWIBFSA-N 130.212 1.471 0 30 ADAC CC[C@@H](O)C(F)F 87687031 MFLIDLKPXJEOCL-GSVOUGTGSA-N 110.103 1.022 0 30 ADAC O=C(O)[C@@H]1COc2cc(F)ccc2O1 116419860 XQLQKAKONJDIRD-QMMMGPOBSA-N 198.149 1.050 0 30 ADAC NCc1sncc1Br 213661112 PVGREBNMTPTWQI-UHFFFAOYSA-N 193.069 1.364 0 30 ADAC NNc1ccc(C2CC2)cc1 306356876 UCUQWSXSCAJAHO-UHFFFAOYSA-N 148.209 1.850 0 30 ADAC COc1ccccc1[P@](C)(=O)O 6019339 UDUZXYKTWCFGIS-UHFFFAOYSA-N 186.147 1.221 0 30 ADAC CCC[C@H]1C[C@H](C(C)=O)CN1 39070098 FBHSJGHAMKZNSF-IUCAKERBSA-N 155.241 1.354 0 30 ADAC CS[C@H]1CCC[C@](N)(C(=O)O)C1 39083503 OQOQGDBINBFUDN-POYBYMJQSA-N 189.280 1.074 0 30 ADAC C1CCSC2(CCNCC2)OC1 39325888 KVIJFKDCQKJHQU-UHFFFAOYSA-N 187.308 1.610 0 30 ADAC Cc1cnn([C@H](C)[C@H](C)N)c1 41053929 FWIFESFSKDUADK-JGVFFNPUSA-N 153.229 1.100 0 30 ADAC C[C@@](O)(CN)c1cccc(Cl)c1 50093771 KIFVYNJHKVIKES-SECBINFHSA-N 185.654 1.506 0 30 ADAC in-vitro CC(F)(F)c1cc(CN)no1 107270174 YGCAZIJWPOPZOD-UHFFFAOYSA-N 162.139 1.245 0 30 ADAC CCCCN(CCC)[N+](=O)[O-] 138962462 HTVGOZRHOKIUMQ-UHFFFAOYSA-N 160.217 1.690 0 30 ADAC C[C@]1(CO)Cc2ccccc2N1 238855986 ULCJLIVOBQIZIT-SNVBAGLBSA-N 163.220 1.406 0 30 ADAC NC[C@@H]1CCC[C@@H](C2CC2)O1 306609917 ZIWMJPFSPHUNIK-IUCAKERBSA-N 155.241 1.293 0 30 ADAC COC(=O)c1csc2nccnc12 584907568 MVPNVXDHVGVSHK-UHFFFAOYSA-N 194.215 1.478 0 30 ADAC CC1(C)CCC(C)(C)N1 1621729 FMRWQLAJBBKXDM-UHFFFAOYSA-N 127.231 1.927 0 30 ADAC CCCSC[C@@H](O)CF 5836975 ADYKVEHQAPQRJV-LURJTMIESA-N 152.234 1.460 0 30 ADAC CCN1c2ccccc2NC(=O)[C@@H]1C 39115423 XHLMIHCVYBVFRN-QMMMGPOBSA-N 190.246 1.854 0 30 ADAC CCCOc1cnnc(Cl)c1 91365472 JUMFFJKGLJSTNZ-UHFFFAOYSA-N 172.615 1.919 0 30 ADAC CO[C@@H](CCN)C(C)C 107156195 JZIIKDGBZTVLAA-ZETCQYMHSA-N 131.219 1.006 0 30 ADAC O=C1CC[C@@H]2C=C[C@@H]12 136159524 ZDHGLERNTORPEA-NTSWFWBYSA-N 108.140 1.152 0 30 ADAC COC(=O)c1cc(C)c(C)cn1 231402844 RLCXHTWJBGECCI-UHFFFAOYSA-N 165.192 1.485 0 30 ADAC NCC1([C@@H]2CCCCO2)CCC1 584880123 GAXSFMDBJRHPRJ-VIFPVBQESA-N 169.268 1.685 0 30 ADAC Sc1nc2c(n1C1CC1)CCOC2 717237164 AXZXJRLGQKKDFW-UHFFFAOYSA-N 196.275 1.579 0 30 ADAC O=C1CC[C@@H]2CCC[C@@H]12 5134700 NZTVVUIIJPWANB-NKWVEPMBSA-N 124.183 1.766 0 30 ADAC Nc1ccc(C(=O)c2ccccc2)nn1 21298048 KZKHCQBIMPVXAH-UHFFFAOYSA-N 199.213 1.290 0 30 ADAC Sc1cscn1 35530583 ZDWVOYRAWVKGHA-UHFFFAOYSA-N 117.198 1.432 0 30 ADAC Cc1ccc(F)c(N2CCNCC2)c1 37483273 ZVFTVIGVSYNDEB-UHFFFAOYSA-N 194.253 1.544 0 30 ADAC C[C@H](N)CCc1nccs1 39134502 HTCZKCNHMRQONZ-LURJTMIESA-N 156.254 1.423 0 30 ADAC CC(C)(C)OC(=O)CCCCO 39408285 VVRUZHFNXIEHKI-UHFFFAOYSA-N 174.240 1.491 0 30 ADAC in-vitro CSC1CCC(N)CC1 55143811 RYTOBWATSBGTFT-UHFFFAOYSA-N 145.271 1.619 0 30 ADAC C=C/C=C(\C)C(=O)O 59797410 PZWQOGNTADJZGH-SNAWJCMRSA-N 112.128 1.203 0 30 ADAC O=C1CCOc2c1ccc(O)c2F 98209719 ACKJJJGDMIPKQV-UHFFFAOYSA-N 182.150 1.497 0 30 ADAC in-vitro COC(=O)c1ccc2c(C)noc2c1 139636953 VEOUYCMGDQTISB-UHFFFAOYSA-N 191.186 1.923 0 30 ADAC O=C1CC[C@H]2C=CC[C@H]1O2 141209130 GYZNCJBSTRCMCB-HTRCEHHLSA-N 138.166 1.063 0 30 ADAC CN(C=O)c1ccccc1[O] 211769734 BPHPIAZNBVLSRC-UHFFFAOYSA-N 150.157 1.423 0 30 ADAC N[C@H]1CCC2CC1C2 59234812 OROSNZQWEOBCRD-AHXFUIDQSA-N 111.188 1.134 0 30 ADAC C[C@H](c1ccccc1F)[C@H](O)C(=O)O 85446315 OCIAOSDNXJPIPE-MUWHJKNJSA-N 198.193 1.375 0 30 ADAC COC(=O)[C@@H]1CC(C(C)(C)C)=NO1 136721878 HNQQGBGGDREVTM-LURJTMIESA-N 185.223 1.350 0 30 ADAC O=C1C[C@H]2CC[C@H]1C[C@@H]2C(=O)O 146553371 VEIXZWOLIRWSDW-VQVTYTSYSA-N 168.192 1.076 0 30 ADAC O=C1Cc2cccc(Cl)c2O1 205461134 WPHYFHFEWWLGKC-UHFFFAOYSA-N 168.579 1.802 0 30 ADAC CC[C@@](C)(CC(=O)O)CC(=O)OC 1666777 MPZVITRUKTWADX-VIFPVBQESA-N 188.223 1.441 0 30 ADAC CC(C)(O)[C@H]1CC=C(CO)CC1 5357421 XYKGEKWHBMLSGS-VIFPVBQESA-N 170.252 1.476 0 30 ADAC biogenic,in-vitro CC(=O)c1cc[nH]c1C 22003648 IUXGPNFKLKCRAS-UHFFFAOYSA-N 123.155 1.526 0 30 ADAC CC(=O)c1ccc(C=O)cn1 35653790 NXYBRRBGMFYUIQ-UHFFFAOYSA-N 149.149 1.097 0 30 ADAC C=CC(=O)n1cccc1C=O 39061837 FYVONFKEMPEICX-UHFFFAOYSA-N 149.149 1.127 0 30 ADAC CC(C)(C)OC(=O)[C@]1(C)CCNC1 62920011 BFADEDYJKXBUPD-SNVBAGLBSA-N 185.267 1.328 0 30 ADAC C[C@@H](C(=O)O)c1ccsn1 82845950 VPNDUHMIKGPRRV-SCSAIBSYSA-N 157.194 1.331 0 30 ADAC N[C@@H](c1ccco1)C(F)F 95779577 MQLXUYBOHLMRFJ-YFKPBYRVSA-N 147.124 1.545 0 30 ADAC CNc1cnnc(Cl)c1 104613193 RSXUEABABHKNBU-UHFFFAOYSA-N 143.577 1.172 0 30 ADAC OCC1(CO)C[C@H]1c1ccccc1 196144918 VAXCXWNVPTZKLC-JTQLQIEISA-N 178.231 1.145 0 30 ADAC Cc1ssc(=O)c1C 197367859 KEAHYHMUZVNUOU-UHFFFAOYSA-N 146.236 1.787 0 30 ADAC O=C(O)CC1CC(CF)C1 219192734 OAZSKLZNRRNHQK-UHFFFAOYSA-N 146.161 1.457 0 30 ADAC CC(F)(F)c1ccc(N)cn1 219242650 FENAVCPETHIHRB-UHFFFAOYSA-N 158.151 1.776 0 30 ADAC CN(C[C@H](O)c1cccc(O)c1)N=O 2209552747 JKVBNSISJSOSBA-VIFPVBQESA-N 196.206 1.039 0 30 ADAC CO[C@@H]1CCc2ccccc2[C@H]1N 20262392 KGUANQIYJMYHHY-GHMZBOCLSA-N 177.247 1.648 0 30 ADAC CCN1CCSCC1 32157423 PYYKWSJZFFSLKR-UHFFFAOYSA-N 131.244 1.055 0 30 ADAC CC(C)(O)CNCC1CCCC1 37692293 YVEXZXAHQCYNIF-UHFFFAOYSA-N 171.284 1.537 0 30 ADAC O=C(O)c1cnc(C2CC2)cn1 82404400 ZTVADTYTPQWTHB-UHFFFAOYSA-N 164.164 1.052 0 30 ADAC CCC[C@]1(COC)CCCN1 86526468 WTLTYIPJAZQNQY-SECBINFHSA-N 157.257 1.555 0 30 ADAC in-vitro C1=COc2c(ccc3[nH]cnc23)O1 95931163 SLDFOURMKCIXTG-UHFFFAOYSA-N 174.159 1.805 0 30 ADAC CC[C@@H]1C[C@H]1CCN 107155764 OHIVFQXWXZDIJF-RNFRBKRXSA-N 113.204 1.381 0 30 ADAC NCCC[C@@H]1C=CCC1 238573689 AVJZUNCHPJCXLU-MRVPVSSYSA-N 125.215 1.692 0 30 ADAC O=C1CCC(OC2CC2)CC1 307342654 VZRVOHUXEVBOFR-UHFFFAOYSA-N 154.209 1.677 0 30 ADAC C[C@@H]1Cc2nc(N)nc(N)c2C[C@H]1C 12344011 YJIMQDHSBBJNSH-PHDIDXHHSA-N 192.266 1.012 0 30 ADAC CC(=O)c1cccc2nccnc12 26443312 BSTFYLDIXDWXHH-UHFFFAOYSA-N 172.187 1.832 0 30 ADAC CN[C@@H]1CCN(c2ccccc2)C1 37241751 XGVQVOOFPKHRFD-SNVBAGLBSA-N 176.263 1.485 0 30 ADAC CC(=O)Oc1scnc1C 39089400 GXNSHVRONOOKSJ-UHFFFAOYSA-N 157.194 1.377 0 30 ADAC COc1c(C(=O)O)[nH]c2ccccc12 39236676 CKFXYMTUUVNCIX-UHFFFAOYSA-N 191.186 1.875 0 30 ADAC in-vitro Cc1cc2[nH]cnc2cc1CO 45238556 CRRWJCDSJNOVLJ-UHFFFAOYSA-N 162.192 1.364 0 30 ADAC O[C@@H]1CC[C@@H]2COCC[C@H]2C1 76591694 UUEJVLZPIKOXDU-DJLDLDEBSA-N 156.225 1.184 0 30 ADAC CC(C)[C@H]1CC[C@@H](CO)C[C@H]1O 96327060 SYKFBYLBABZJJQ-OPRDCNLKSA-N 172.268 1.412 0 30 ADAC COC(=O)[C@]1(C)C[C@H]2CC[C@H]1O2 102247094 SBLXMYJPOAWQAR-ZXFLCMHBSA-N 170.208 1.117 0 30 ADAC in-vitro C[C@H]1CC[C@@H](CN)CC1 104644073 ZMKGMRDHYTYLDH-ZKCHVHJHSA-N 127.231 1.771 0 30 ADAC COc1cccc([C@]2(F)CCNC2)c1 107138430 PXFUWKGVYGMBML-NSHDSACASA-N 195.237 1.853 0 30 ADAC in-vitro NC[C@H]1CCCC2(CCOCC2)O1 306480791 NPJNIFUEFZBEFZ-SECBINFHSA-N 185.267 1.063 0 30 ADAC C[C@]1(CCN)C[C@@]1(F)Cl 328579749 ZIIVOBURUZZDOC-WDSKDSINSA-N 151.612 1.650 0 30 ADAC C[C@@H]1COc2ccccc2[C@H]1N 35732312 ZZNNYMMLWMBZOR-XCBNKYQSSA-N 163.220 1.715 0 30 ADAC CO[C@H]1c2ccccc2CCN1C 38350444 LHBBWXGFVVODAM-NSHDSACASA-N 177.247 1.820 0 30 ADAC COC(=O)[C@@]12N=NC[C@@H]1C2(C)C 39058707 JSNTTWKRLLJLOB-XRGYYRRGSA-N 168.196 1.020 0 30 ADAC CC(=N)C1CCC(N)CC1 39118578 JAHRPDMIKPTMBO-UHFFFAOYSA-N 140.230 1.544 0 30 ADAC C1CCC(OC2CNC2)CC1 60999550 UJAFXASIYDBMHE-UHFFFAOYSA-N 155.241 1.308 0 30 ADAC CC[C@@](C)(CC(=O)O)C(=O)OC 75564304 VMGDCNRPLRPMQT-QMMMGPOBSA-N 174.196 1.050 0 30 ADAC C[C@H]1CCc2onc(CO)c2C1 87547704 BJNSJDZXGLEUAV-LURJTMIESA-N 167.208 1.292 0 30 ADAC COC(=O)C1CCC(OC)CC1 90210427 GPABZOTWBDPXNZ-UHFFFAOYSA-N 172.224 1.365 0 30 ADAC CC(C)(C)[C@@H]1CCN[C@H](CO)C1 201947281 GVNWRJGKYQDOLN-BDAKNGLRSA-N 171.284 1.393 0 30 ADAC Nc1c(O)cnc2ccccc12 222387885 BLLLSDQXIKSHMN-UHFFFAOYSA-N 160.176 1.523 0 30 ADAC C[C@@]1(C(=O)O)C[C@@H]2C[C@@H]2C1 238833295 AMZUWYPKPDPEHH-BDINMYNLSA-N 140.182 1.507 0 30 ADAC in-vitro O=C1[C@H]2[C@@H]3[C@@H]4[C@@H]5C[C@H]([C@@H]1[C@@H]5C3(F)F)[C@@H]24 252428423 CYHPNDXJYYGKOV-MQUNWTLZSA-N 196.196 1.579 0 30 ADAC CCOC(=O)[C@H]1C[C@@H](C)CCC1=O 6403514 JOSGKCUKGVFPRW-YUMQZZPRSA-N 184.235 1.555 0 30 ADAC in-vitro C[C@@]1(c2ccc(F)cc2)CNC(=O)O1 36156995 QPQLXFJMTWKJHF-JTQLQIEISA-N 195.193 1.781 0 30 ADAC COC(=O)c1c(C)c(C)cc(N)c1N 39084029 SCPAYRCIBSGQGG-UHFFFAOYSA-N 194.234 1.254 0 30 ADAC C[C@H]1C[C@@H](C)C1=O 39250877 DJYHNXPUOPESJN-SYDPRGILSA-N 98.145 1.231 0 30 ADAC CC[C@H](C(=O)O)c1cncc(F)c1 52248358 AVEMIADAMPAWEP-QMMMGPOBSA-N 183.182 1.799 0 30 ADAC Cn1cc(N)c(-c2ccncc2)n1 71340244 PDPGHKNJMFNIHE-UHFFFAOYSA-N 174.207 1.064 0 30 ADAC in-vitro Cc1nc(CCO)sc1C 75856907 SFCQMAIULWJXCG-UHFFFAOYSA-N 157.238 1.295 0 30 ADAC CCS[C@@H](C)C(N)=S 82164245 HDOSRIBDCCNWLE-BYPYZUCNSA-N 149.284 1.414 0 30 ADAC in-vitro CCc1nc([C@H]2CCCNC2)co1 83273787 OLHQXNITWZHCKR-QMMMGPOBSA-N 180.251 1.704 0 30 ADAC CCn1ncc(Br)n1 84308179 PUVQVJPJOFGBFT-UHFFFAOYSA-N 176.017 1.061 0 30 ADAC in-vitro N[C@@H](c1ccc(F)cc1)C1(O)CCC1 90411134 JAQRAAODBNKKSG-JTQLQIEISA-N 195.237 1.741 0 30 ADAC CC1(CCCCCO)OCCO1 141580024 AKFDGKDNHFXWNZ-UHFFFAOYSA-N 174.240 1.302 0 30 ADAC in-vitro CNCc1cc(C(=O)O)c(C)o1 222258824 UZYWELXQLGKQIR-UHFFFAOYSA-N 169.180 1.006 0 30 ADAC O=C(O)[C@@H]1CCC[C@@H]2CCCN12 307200318 BRUFDUWNUGXYNA-SFYZADRCSA-N 169.224 1.088 0 30 ADAC C[C@@]1(CN)OCCc2ccccc21 584880198 IRCNHRUFYOZNBH-NSHDSACASA-N 177.247 1.433 0 30 ADAC O=C1C[C@H](CO)c2ccccc2N1 32006957 SWTFSZCELPFVIJ-SSDOTTSWSA-N 177.203 1.105 0 30 ADAC CCc1ccc(C(=O)OC)o1 34111714 ZVIYLFXHTUMYGN-UHFFFAOYSA-N 154.165 1.629 0 30 ADAC O=C(NC1CCC1)c1ccccc1 78066153 IUSQQQSKQCIDKB-UHFFFAOYSA-N 175.231 1.969 0 30 ADAC C[C@H](N)CCCCCCC(=O)O 83591082 VXBHEKXWXPQBQM-QMMMGPOBSA-N 173.256 1.759 0 30 ADAC COc1ccc2c(c1)C[C@@H](C(=O)O)C2 84325379 XZWPSVXTKOEKGS-VIFPVBQESA-N 192.214 1.495 0 30 ADAC O=C1CCC(NC2CCC2)CC1 96331627 SDQZEDLRLLFRAS-UHFFFAOYSA-N 167.252 1.640 0 30 ADAC CC[C@H](O)c1cccnc1F 118834798 OGZCIWSSUHWGIX-ZETCQYMHSA-N 155.172 1.664 0 30 ADAC NC(=O)c1csc(Cl)c1 334077 PTOLHFPWFSLTCF-UHFFFAOYSA-N 161.613 1.500 0 30 ADAC OC[C@H]1CNc2c(F)cccc2C1 11984935 YSSCNMSZKKSOEM-SSDOTTSWSA-N 181.210 1.402 0 30 ADAC C[C@@H]1NCCc2ncccc21 20972506 QDHVDYGBMNIJCU-ZETCQYMHSA-N 148.209 1.288 0 30 ADAC CC(=O)[C@H]1CN=C(C(C)C)C1 39069959 SRCBVVYPSMWNRT-MRVPVSSYSA-N 153.225 1.692 0 30 ADAC C1CO[C@H]2C[C@H]2C1 39239793 WRQOPPZJPSGEDO-RITPCOANSA-N 98.145 1.185 0 30 ADAC CCNCc1c(C)nn(C)c1Cl 40538466 BIFNOOQLZGKYOK-UHFFFAOYSA-N 187.674 1.491 0 30 ADAC O[C@H]1CCOc2cc(F)ccc21 83137803 IQEYDZJEDYEEBL-QMMMGPOBSA-N 168.167 1.642 0 30 ADAC CC(C)(C)OC(=O)OCn1ccnn1 95642760 YEDDYWCEQNMMOT-UHFFFAOYSA-N 199.210 1.187 0 30 ADAC [O-][n+]1c2n(c3ccccc31)CCC2 95923081 JLIPWSNAPYVNFJ-UHFFFAOYSA-N 174.203 1.221 0 30 ADAC N=C(N)c1ccc(C(F)F)cc1 107267594 MTZJNDUFULAOFI-UHFFFAOYSA-N 170.162 1.908 0 30 ADAC C[C@H]1C[C@@H](CO)C[C@@H](C)O1 116533874 KHFIZKRUGALHGI-JIGDXULJSA-N 144.214 1.182 0 30 ADAC NCc1c(F)cc(C(=O)O)cc1F 258001210 GKCFUXKRTFUSFY-UHFFFAOYSA-N 187.145 1.122 0 30 ADAC C1COC(C2CC2)(C2CC2)CN1 306161373 GUFUZBGFRJWLRP-UHFFFAOYSA-N 167.252 1.165 0 30 ADAC C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)O 575568412 DSTDHBHQZMEDCT-JRTVQGFMSA-N 140.182 1.363 0 30 ADAC in-vitro C[C@@H]1CCC(C)(C)CC(=O)N1 642882215 DAFHCIAKLSHXLF-SSDOTTSWSA-N 155.241 1.701 0 30 ADAC COC1(CO)C[C@@H](C)C[C@H](C)C1 725345012 SPPSGPBQWBQRSP-IUCAKERBSA-N 172.268 1.820 0 30 ADAC O=C1CCC[C@H]2CCC(=O)[C@@H]12 1768281 QPYDYNMZXFQNEK-IMTBSYHQSA-N 152.193 1.335 0 30 ADAC CC(=O)Nc1nc(C)c(C)o1 2008665 NTJJPDBWQWPWKN-UHFFFAOYSA-N 154.169 1.250 0 30 ADAC C[C@@H](CN)C[C@H](C)CCCCN 33506957 SQAPJTNHAUBTOP-NXEZZACHSA-N 172.316 1.736 0 30 ADAC C=CC(=O)NC(=O)OC(C)(C)C 34371258 ZLJZBJSVDATEGJ-UHFFFAOYSA-N 171.196 1.224 0 30 ADAC CC(=O)O[C@H]1CC[C@H]2CCCCN2C1 39090592 LYVJDJTWTKATMJ-MNOVXSKESA-N 197.278 1.566 0 30 ADAC CCOC(=O)N1C[C@@H]1C(C)(C)C 39139402 JSVDSAJUWQGCBO-PVSHWOEXSA-N 171.240 1.873 0 30 ADAC CC1=C[C@@](C)(C(=O)O)CC1 45815059 XTFPJAUJJQURDE-QMMMGPOBSA-N 140.182 1.817 0 30 ADAC OCCc1nsc2ccccc12 84284282 PARSHSQJFSFMNJ-UHFFFAOYSA-N 179.244 1.831 0 30 ADAC O=C1CC[C@H]2[C@H](C1)C2(F)F 103611004 SMWRHRFFXAVSBB-WDSKDSINSA-N 146.136 1.621 0 30 ADAC Fc1ccccc1[C@@]1(F)CCNC1 107272130 NWMVGZDBLMHTPU-SNVBAGLBSA-N 183.201 1.984 0 30 ADAC in-vitro Cn1c(Cl)cnc1Br 107363318 SBOCNXVVJAJHJJ-UHFFFAOYSA-N 195.447 1.836 0 30 ADAC C[C@H]1[C@@H](C)[C@H](N)[C@H](C)[C@@H](C)[C@@H]1N 256081314 JYKLTPIGDOBKIA-JQRWTQJCSA-N 170.300 1.199 0 30 ADAC CC(C)C(=O)O[C@H]1C[C@H]2C[C@H]1C[C@H]2N 256477465 UVRLDHBFJCZHOS-RGOKHQFPSA-N 197.278 1.311 0 30 ADAC OCc1ccoc1C1CC1 2265381520 WYPNXLFDGXTNEY-UHFFFAOYSA-N 138.166 1.649 0 30 ADAC CC[C@@H](CO)NC(=O)OCC(C)C 35233714 RGTLSXJKXUYORZ-QMMMGPOBSA-N 189.255 1.140 0 30 ADAC CSC[C@@H](C)OC(C)=O 38633963 LBCAETHUZLOBSW-RXMQYKEDSA-N 148.227 1.301 0 30 ADAC C1CO[C@]2(CCCNC2)SC1 39325900 XQFGMTBKZKAOJK-MRVPVSSYSA-N 173.281 1.220 0 30 ADAC Cc1c(O)c(=S)ccn1C 59200265 SVOBTPSWHFSTQO-UHFFFAOYSA-N 155.222 1.769 0 30 ADAC O[C@@H]1CCNCc2ccccc21 83269575 FDTCSQHVULAFEA-SNVBAGLBSA-N 163.220 1.213 0 30 ADAC in-vitro Nc1oncc1Br 87418699 MHYZYNGBKVRPNT-UHFFFAOYSA-N 162.974 1.019 0 30 ADAC COc1cnc(Cl)cc1C(=O)O 95080189 LRGQPUJQMORYNI-UHFFFAOYSA-N 187.582 1.442 0 30 ADAC C[C@H]1C(=O)CC1(C)C 96328922 RBHDWADFCMPOCU-YFKPBYRVSA-N 112.172 1.622 0 30 ADAC [N-]=[N+]=N[C@@H]1CC[C@H](C(=O)O)C1 142012536 FEAFRPMBNOUQGB-CRCLSJGQSA-N 155.157 1.550 0 30 ADAC CN1C[C@H]2N[C@H](Cc3ccccc32)C1 196633954 NNOXANFAXHFHAA-ZYHUDNBSSA-N 188.274 1.187 0 30 ADAC CC(C)OC(=O)C(C)(C)CCO 238856002 UNEVQPDIKBMDRY-UHFFFAOYSA-N 174.240 1.347 0 30 ADAC in-vitro CC(=O)O[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1N(C)C 514251763 OSPCWIPIBDYJAZ-UKKRHICBSA-N 197.278 1.278 0 30 ADAC CC1(C)COC(=O)N1Br 4521281 UGTLNHLTOZDVCT-UHFFFAOYSA-N 194.028 1.527 0 30 ADAC CC(C)[C@H](O)C(C)(C)COCCO 5761083 IDKLTESMXSAQGI-VIFPVBQESA-N 190.283 1.038 0 30 ADAC CC(=O)NCc1ccnc(Cl)c1 34462810 VBWQJPVIFFILMQ-UHFFFAOYSA-N 184.626 1.371 0 30 ADAC C[C@H](O)CC1CCC(O)CC1 39060118 IJIFCRNAFSHYJH-UEJVZZJDSA-N 158.241 1.308 0 30 ADAC Nc1ccc2c(c1)CCC[C@@H]2C(=O)O 39083729 NZCHHIVQVWKFIZ-JTQLQIEISA-N 191.230 1.773 0 30 ADAC COC(=O)[C@]1(C)C=CC(C)=C1 39087730 NBGJPRFIJPPJHM-SECBINFHSA-N 152.193 1.682 0 30 ADAC CCCCCCc1nnc(N)o1 86863988 FYTIQWNHQMUUKS-UHFFFAOYSA-N 169.228 1.775 0 30 ADAC Cc1cc(CCN)cnc1Cl 95768927 RYPKRUGXXAWTGI-UHFFFAOYSA-N 170.643 1.545 0 30 ADAC CCC1CC(OC(C)=O)C1 139275880 NZRQLPDZLUFBFN-UHFFFAOYSA-N 142.198 1.738 0 30 ADAC CC1(C)[C@@H](F)[C@H]1C(=O)O 141910926 ATFQQFQYKBNPLJ-IMJSIDKUSA-N 132.134 1.065 0 30 ADAC CC(C)[C@H]1COCC[C@@H]1O 232721069 FVFZIVCGKMRKEW-SFYZADRCSA-N 144.214 1.040 0 30 ADAC Cc1nnc(Cl)cc1N 1153671027 GLSIASALNRSEJF-UHFFFAOYSA-N 143.577 1.021 0 30 ADAC NC1=N[C@H](c2ccccc2)CCN1 27761054 MSTVJZDLSATUQJ-VIFPVBQESA-N 175.235 1.036 0 30 ADAC CC(C)=CC[C@@H](CO)C(C)(C)O 33605675 QMOAXOFWWFUAKB-VIFPVBQESA-N 172.268 1.722 0 30 ADAC CO[C@](C)(C(=O)O)C(C)C 39017216 RJHPIDXWUPJDPE-ZETCQYMHSA-N 146.186 1.132 0 30 ADAC CCOC(=O)c1cocc1C 39087870 UIMHKAPKGFWTRA-UHFFFAOYSA-N 154.165 1.765 0 30 ADAC C1CC[C@H]2OCNC[C@@H]2C1 39258457 FUZGOPSYMYKTHO-JGVFFNPUSA-N 141.214 1.123 0 30 ADAC C[C@H](N)[C@@H]1Cc2ccccc21 78724721 DPONYGSKPPXYQJ-XVKPBYJWSA-N 147.221 1.674 0 30 ADAC in-vitro CNCc1conc1C(C)C 82843352 FTZMAYOXYLCZCE-UHFFFAOYSA-N 154.213 1.517 0 30 ADAC C[C@H](O)[C@@H]1CC[C@@H](C)C1 83791244 ZSKPGBOVKGYPJW-GJMOJQLCSA-N 128.215 1.803 0 30 ADAC C[C@]1(CN)CCO[C@H]1C1CC1 95829736 METUSWSNAQNQDA-DTWKUNHWSA-N 155.241 1.150 0 30 ADAC in-vitro CCO[C@@H]1CCCC1=O 98095809 UVPDFYNNAVDCJM-SSDOTTSWSA-N 128.171 1.145 0 30 ADAC in-vitro CC(C)[C@@]12CCC(=O)[C@@]1(O)C2 100135725 VWPMYWJPURQCAE-IUCAKERBSA-N 154.209 1.127 0 30 ADAC Cc1nc2ccnn2c(O)c1C 103591379 QYHQASILWMSICW-UHFFFAOYSA-N 163.180 1.052 0 30 ADAC Cc1nnc(C(F)(F)F)o1 141122545 OGOVYAPJJIMAHU-UHFFFAOYSA-N 152.075 1.397 0 30 ADAC COC(=O)[C@@H]1CN[C@@H]2CCCC[C@@H]2C1 238368089 PHEFKYSTLHCFSP-KXUCPTDWSA-N 197.278 1.328 0 30 ADAC C[C@]1(Br)C[C@@H]1CO 238453326 DLEUEWUKWDRKGD-UHNVWZDZSA-N 165.030 1.152 0 30 ADAC in-vitro N[C@H]1CC[C@H](OC(F)F)CC1 300204312 NRPDIKHIOPBBKH-IZLXSQMJSA-N 165.183 1.496 0 30 ADAC FC[C@H]1CNCC12CCCC2 409424362 ZBMQGJHVUIOGPE-QMMMGPOBSA-N 157.232 1.736 0 30 ADAC COc1nc(C)c(Cl)c(OC)n1 25489243 BVDYUCCIJBGAEF-UHFFFAOYSA-N 188.614 1.456 0 30 ADAC CC(=O)[C@H]1CC[C@@H]1CC(=O)O 39070195 NVMWBNQWXAOQQO-RNFRBKRXSA-N 156.181 1.076 0 30 ADAC C[C@@](O)(CCN)C1CCCCC1 74310353 RLXPHHPHRJZEMO-SNVBAGLBSA-N 171.284 1.667 0 30 ADAC COC(=O)c1cc2cccc(O)c2[nH]1 75580019 VQTQDVYIDANALW-UHFFFAOYSA-N 191.186 1.660 0 30 ADAC CC/C=C/P(=O)(O)O 83314741 ZZAAVUMOAPEEJN-ONEGZZNKSA-N 136.087 1.088 0 30 ADAC CN1CC[C@H](CO)[C@H]1c1ccccc1 102132477 FVFQEFPFNMSBAB-VXGBXAGGSA-N 191.274 1.672 0 30 ADAC C=Cc1nnc(C(F)(F)F)o1 147317281 NEAGCXJMLGLNFF-UHFFFAOYSA-N 164.086 1.731 0 30 ADAC Nc1ccc(CF)nc1 198571485 DHUYOBCKSQYLLP-UHFFFAOYSA-N 126.134 1.133 0 30 ADAC CNC1[C@H]2CCC[C@H]12 221128987 SFSMMUPBCGDAKQ-WDSKDSINSA-N 111.188 1.004 0 30 ADAC CSC(C)(C)CO 39256278 WABFZEAMBRXWED-UHFFFAOYSA-N 120.217 1.120 0 30 ADAC in-vitro OCc1noc2c1CCCCC2 87547593 WYOOSZMPRJJXKB-UHFFFAOYSA-N 167.208 1.436 0 30 ADAC Clc1ncc(Br)nn1 95642649 IIMYSUKDSQYYER-UHFFFAOYSA-N 194.419 1.288 0 30 ADAC C[C@@H]1C[C@@H]1CCCC(=O)O 104721710 HTMQXVHTLFEVDB-RQJHMYQMSA-N 142.198 1.897 0 30 ADAC CC(C)=CCN1CCCC1=O 140369089 AYAKRJQMSHNYGJ-UHFFFAOYSA-N 153.225 1.575 0 30 ADAC CCCC(=O)O[C@H](C)[C@H](C)O 141482684 CMZLDPHMYGCLEY-NKWVEPMBSA-N 160.213 1.099 0 30 ADAC Cc1cc2c(cn1)OCCN2 145021694 QGWDXLGYTIFIIT-UHFFFAOYSA-N 150.181 1.194 0 30 ADAC COc1cnc(F)c(F)c1 238408758 WNQPYKRAARMKMB-UHFFFAOYSA-N 145.108 1.368 0 30 ADAC C[C@@H]1CC[C@@H](C(N)=O)C[C@H]1C 256257199 FXZROTIJYBRGMJ-BWZBUEFSSA-N 155.241 1.544 0 30 ADAC CC(=O)SC[C@@H]1CCCOC1 307657494 AEZIXXSDQGUEHC-MRVPVSSYSA-N 174.265 1.693 0 30 ADAC CC1(C)CN[C@H]1c1nccn1C1CC1 584879918 BCPUSEOVSKLEGQ-VIFPVBQESA-N 191.278 1.889 0 30 ADAC in-vitro FC(F)n1cnc(Br)n1 756957713 FHOLCYBOSNUNQG-UHFFFAOYSA-N 197.970 1.436 0 30 ADAC c1nc(CCC2CCNCC2)c[nH]1 13612827 XSOYKCANSOSZRB-UHFFFAOYSA-N 179.267 1.342 0 30 ADAC CC1(C)[C@H]2CC[C@]1(C)OC2=O 32213912 SQRDEVDPDGSBGC-RCOVLWMOSA-N 154.209 1.738 0 30 ADAC NCCCNc1ccccc1C(=O)O 33817842 DAXJONLGIRNXHS-UHFFFAOYSA-N 194.234 1.146 0 30 ADAC CCO/C(C)=C\C(=O)OC 34538952 ORXGGVRQTQZUJW-WAYWQWQTSA-N 144.170 1.100 0 30 ADAC OC[C@H]1C=CCCC1 37625729 TZTRNALMVOGNSM-ZETCQYMHSA-N 112.172 1.335 0 30 ADAC Fc1cccc(-c2ncc[nH]2)n1 39089003 RITANUMAGKGDNG-UHFFFAOYSA-N 163.155 1.611 0 30 ADAC CC[C@@H]1C[C@H](C(=O)O)CCC1=O 39338658 XWFREUXCTOSAMT-RNFRBKRXSA-N 170.208 1.466 0 30 ADAC COC(=O)[C@@H](C)Cc1cccc(O)c1 72232947 KGTOUEUBOKQCQN-QMMMGPOBSA-N 194.230 1.744 0 30 ADAC O=C(O)Cc1ccnc(Cl)c1F 238696026 CFEUYTRWHDQXKH-UHFFFAOYSA-N 189.573 1.501 0 30 ADAC N[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@H]([C@H]2[C@@H]35)[C@H]14 238855084 QJVKRKOJYPDHKU-XDHLSTHPSA-N 161.248 1.092 0 30 ADAC in-vitro COC(=O)[C@H](O)c1cccc(C)c1F 257949530 ARTBMSFOIWOCDH-SECBINFHSA-N 198.193 1.341 0 30 ADAC C[C@@H]1CC(=O)N[C@H]2CC[C@H]1C2 263589449 KIAMQLNRHDTPNU-CSMHCCOUSA-N 153.225 1.311 0 30 ADAC C[C@]12CC[C@](O)(CC1)C(=O)C2 2265360067 UKDCUJVACGUDOM-KYZUINATSA-N 154.209 1.271 0 30 ADAC COC(=O)CC[C@H]1CCC(=O)C1 5189968 WRANGJCMCATUMR-SSDOTTSWSA-N 170.208 1.309 0 30 ADAC CCC[C@H](C(=O)OCC)[C@@H](O)CC 5839434 AHTKEBWDQQPPGB-IUCAKERBSA-N 188.267 1.737 0 30 ADAC CN(C)C(=O)C(F)=C(F)F 33638522 GPIMQYBOJVUWSK-UHFFFAOYSA-N 153.103 1.152 0 30 ADAC O=C1CCOc2cccc(O)c21 34386342 OFLNADCNQAQFEO-UHFFFAOYSA-N 164.160 1.357 0 30 ADAC CC(=O)N(C)c1ccc(O)c(F)c1 39125979 DQOPLLJYDHTIRF-UHFFFAOYSA-N 183.182 1.514 0 30 ADAC C[C@@H]1COC[C@@H](c2ccccc2)N1 39284962 CFYYZVBTTYROOE-KOLCDFICSA-N 177.247 1.736 0 30 ADAC CCC(=O)[C@H]1CCCOC1 82409680 FGHQPNYAHBYNOH-ZETCQYMHSA-N 142.198 1.392 0 30 ADAC CC(C)(O)C1CCC(C(=O)O)CC1 84346979 AVMLEZXKTFPIFG-UHFFFAOYSA-N 186.251 1.648 0 30 ADAC O[C@@H](CF)c1ccccc1F 95637035 HXSNUHVULWWHCD-QMMMGPOBSA-N 158.147 1.829 0 30 ADAC N[C@H](c1ccco1)C(F)F 95767468 MQLXUYBOHLMRFJ-RXMQYKEDSA-N 147.124 1.545 0 30 ADAC CC1(C)C=C[C@H](N)CC1 104645919 ZOIFHWVXOKUKEE-ZETCQYMHSA-N 125.215 1.690 0 30 ADAC CCC(=O)Nc1cc(CN)cc(C)n1 223104085 BJMWHHYGOPMTKN-UHFFFAOYSA-N 193.250 1.197 0 30 ADAC O=C(O)[C@@H]1CC(=O)C12CC(F)(F)C2 2265364046 NQWVNUCULQCCIE-BYPYZUCNSA-N 190.145 1.076 0 30 ADAC CC(C)=CCC[C@]1(C)O[C@@H]1C(=O)O 5158787 BLQCRPVVVAHWGF-SCZZXKLOSA-N 184.235 1.975 0 30 ADAC CC[C@@H]1O[C@@H]1CCCCO 19060433 OUVPDVHDVYVBBF-JGVFFNPUSA-N 144.214 1.326 0 30 ADAC CO[C@H]1CCCC(=O)CC1 32218779 JBCNVOZBHLLXMS-QMMMGPOBSA-N 142.198 1.535 0 30 ADAC COC(=O)[C@H](C)Nc1ccc(F)cc1 37956189 GMIYZSFSDFREPD-ZETCQYMHSA-N 197.209 1.799 0 30 ADAC CC(C)(C(=O)O)c1ncco1 74342769 YLKLWBAVMVWOCS-UHFFFAOYSA-N 155.153 1.037 0 30 ADAC N[C@@H]1CCC(=O)N(c2ccccc2)C1 83966790 BQBWXGWESJKIOJ-SECBINFHSA-N 190.246 1.141 0 30 ADAC CC1CCC([C@@](C)(O)CN)CC1 85075022 ZTMIMKSAYWGSAU-RTBKNWGFSA-N 171.284 1.522 0 30 ADAC O=C1CC[C@]2(C(=O)O)CCC[C@H]2C1 107128750 PSINJGYRAIKJBP-OIBJUYFYSA-N 182.219 1.611 0 30 ADAC NNCCCOCc1ccccc1 140401176 SJYCBDLSRRWOFM-UHFFFAOYSA-N 180.251 1.057 0 30 ADAC C[C@H]1CCCCN1C(=O)C[C@@H](C)O 238426928 ZSMTYUYPNHHLAM-DTWKUNHWSA-N 185.267 1.158 0 30 ADAC C1C[C@H]2[C@H]3C[C@H]1CN2C3 256947927 OJORDROXMXFUHX-FXQIFTODSA-N 123.199 1.101 0 30 ADAC C1=C(c2ncco2)CNCC1 4597 WLLBLEURTOIHAI-UHFFFAOYSA-N 150.181 1.051 0 30 ADAC N[C@@H]1CCC[C@@H](C2CC2)C1 18879128 HMQZOXXSWCKCAS-RKDXNWHRSA-N 139.242 1.914 0 30 ADAC in-vitro O=c1[nH]ccn1Cc1ccc(F)cc1 27438161 KIUZJUHUJXPMGA-UHFFFAOYSA-N 192.193 1.364 0 30 ADAC C[C@H]1CCCCC[C@@H]1N 34370413 UHTCTILWSRQCBQ-YUMQZZPRSA-N 127.231 1.914 0 30 ADAC in-vitro CC(C)[C@H]1CN[C@@H](C(C)C)CN1 39113808 DQGHKEGZZQBHHA-NXEZZACHSA-N 170.300 1.228 0 30 ADAC COC(=O)CC(C)(C)CC(C)=O 39224592 WHUYLFCBWGXUTJ-UHFFFAOYSA-N 172.224 1.555 0 30 ADAC O=Cc1cnnc2ccccc12 40434038 CORTZCFBTFGJGU-UHFFFAOYSA-N 158.160 1.442 0 30 ADAC NC[C@H](O)Cc1ccc(Cl)cc1 41203364 AQKSZJASWITXPE-SECBINFHSA-N 185.654 1.202 0 30 ADAC in-vitro Cc1nc(Cl)ncc1C=O 59021250 WLLUOHGOGOFTHG-UHFFFAOYSA-N 156.572 1.251 0 30 ADAC Clc1nnccc1Br 60259548 JVPUWLVTUZXHQG-UHFFFAOYSA-N 193.431 1.893 0 30 ADAC N[C@@H]1CCO[C@@H](c2cccnc2)C1 69851064 PNXJMZAFZYHREV-NXEZZACHSA-N 178.235 1.260 0 30 ADAC O=C(O)[C@]1(c2ccccc2)CCOC1 84249284 QJPWHDBOZHKOQE-LLVKDONJSA-N 192.214 1.429 0 30 ADAC CC[C@H](C)[C@@H](N)C(F)F 87687566 SMMDATLSWQLYEA-CRCLSJGQSA-N 137.173 1.625 0 30 ADAC CCOc1nc(C)ccc1N 88035735 SBAHVTBLSJFESH-UHFFFAOYSA-N 152.197 1.371 0 30 ADAC in-vitro Cc1cc(N)c2cnn(C)c2c1 96034442 ZSRSIRRQJQQWIB-UHFFFAOYSA-N 161.208 1.464 0 30 ADAC in-vitro COc1ccc2c(c1C)CCNC2 142602813 JYGWFRHNZYJKHV-UHFFFAOYSA-N 177.247 1.649 0 30 ADAC O=C1CCNc2ccc(O)cc21 148668588 BEKIRMKVOPTZKU-UHFFFAOYSA-N 163.176 1.391 0 30 ADAC CSc1cncc(CN)c1 211937006 AKGGDOAMNQBDMR-UHFFFAOYSA-N 154.238 1.262 0 30 ADAC C1CC1[C@H]1CN[C@@H]1C1CC1 238852655 GXXBKVKRUVLOFW-RKDXNWHRSA-N 137.226 1.394 0 30 ADAC Cc1cc(C)c(NC(=N)NN)cc1C 73402 SVKODCATUGQCLR-UHFFFAOYSA-N 192.266 1.422 0 30 ADAC C=Cn1cccc1 33835536 CTXUTPWZJZHRJC-UHFFFAOYSA-N 93.129 1.589 0 30 ADAC CCOC(=O)[C@@H]1C[C@H]1OC(C)(C)C 34589648 OVMSNDNUJFFSGU-HTQZYQBOSA-N 186.251 1.753 0 30 ADAC CCC[C@@H](C)OP(=O)(O)O 38637963 NCVVTDLFKVYDRI-RXMQYKEDSA-N 168.129 1.284 0 30 ADAC CC[C@@H](C)N1CCN(C)CC1 39113525 UOPPHGCAWSUIAW-SECBINFHSA-N 156.273 1.032 0 30 ADAC O[C@H]1CC[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1 138923337 QIBGUXADVFUERT-KGDYZURWSA-N 152.237 1.803 0 30 ADAC Cc1cc(CO)ncc1Cl 238491024 XPLZQEAYFREPEU-UHFFFAOYSA-N 157.600 1.536 0 30 ADAC CC1(C)CN[C@@H]1[C@@H]1CCCO1 238853277 IWMVINFJTHUWCN-JGVFFNPUSA-N 155.241 1.163 0 30 ADAC in-vitro N[C@]1(C(=O)O)CC[C@H]2CCCC[C@@H]2C1 26894933 FCWXRPOXFQYJOG-FXPVBKGRSA-N 197.278 1.759 0 30 ADAC CO[C@H](C)c1ccc(N)cc1 40908981 BAMQQXXOBPLAPZ-SSDOTTSWSA-N 151.209 1.976 0 30 ADAC Brc1cccc2cnnn12 82384693 MAEKJMJZBRKGRA-UHFFFAOYSA-N 198.023 1.492 0 30 ADAC CC1CCC([C@@H](CN)CC(=O)O)CC1 85114177 WPWJEYDSOZNVDG-UDNWOFFPSA-N 199.294 1.862 0 30 ADAC CO[C@@H](C)c1nsc(Cl)n1 86591966 BHXZKWCAVLUHLQ-VKHMYHEASA-N 178.644 1.899 0 30 ADAC in-vitro Nc1ccc2c(c1)N=NC2=O 95082663 ARDPDSOHNKVSMU-UHFFFAOYSA-N 147.137 1.506 0 30 ADAC CCCC[C@H]1O[C@H]1C(C)=O 96334052 VKRREPCLXWIPRW-SFYZADRCSA-N 142.198 1.533 0 30 ADAC C[C@@H](N)c1c(F)cncc1F 104668575 SNTNAXQGPHXUJO-SCSAIBSYSA-N 158.151 1.380 0 30 ADAC in-vitro Cc1[nH]nc2c1CC(F)(F)CC2 685952541 NOTCWDASRMHNOH-UHFFFAOYSA-N 172.178 1.842 0 30 ADAC CO[C@H]1COc2ccccc2[C@@H]1N 19268605 JJQOGXMKYFUYSZ-UWVGGRQHSA-N 179.219 1.094 0 30 ADAC CC(C)(O)[C@@H]1CCCC[C@@H]1O 32211256 BLFZFLJLOQUSIO-SFYZADRCSA-N 158.241 1.308 0 30 ADAC NCc1cc2cccnc2o1 39051346 UQYHAEUCLXRTQI-UHFFFAOYSA-N 148.165 1.287 0 30 ADAC OC[C@@H]1CCCC12SCCS2 39112083 DGKDZZZHZXDULC-ZETCQYMHSA-N 190.333 1.955 0 30 ADAC CC1(C)COC(c2cnoc2)=N1 39113226 SWUAHLDSKXDQGJ-UHFFFAOYSA-N 166.180 1.230 0 30 ADAC O=C1COCC[C@H]1Cc1ccccc1 76634343 NWLMOYWRBPUOKA-NSHDSACASA-N 190.242 1.835 0 30 ADAC CN1CCC(=O)[C@H]2CCC[C@@H]21 82407288 YGEYYJFGMWCUNV-YUMQZZPRSA-N 153.225 1.060 0 30 ADAC in-vitro CC(F)(F)C(=O)S 90189000 GKUYXAAKQHCWOP-UHFFFAOYSA-N 126.127 1.098 0 30 ADAC O=C(O)[C@@H]1C[C@@H]2CC[C@@H]2C1 104729058 BSRWDKBOIQWNBC-ZMONIFLSSA-N 140.182 1.507 0 30 ADAC CC(C)[C@H](F)CCCN 107272989 CFTGENMVWCOCTI-SSDOTTSWSA-N 133.210 1.719 0 30 ADAC OC[C@]1(F)CNC[C@@H]1c1ccccc1 238854509 OCJUAGWCCHXMJF-GHMZBOCLSA-N 195.237 1.074 0 30 ADAC Nc1cc(Cl)nc2cnccc12 708236974 YHGUZLCDKPHYBW-UHFFFAOYSA-N 179.610 1.865 0 30 ADAC CCOc1ccccc1OCCON 19727781 JHQVIKGXHVPAIH-UHFFFAOYSA-N 197.234 1.354 0 30 ADAC CNc1ccc(CCC(=O)O)cc1 36456015 VOYFJIDLINJHIN-UHFFFAOYSA-N 179.219 1.746 0 30 ADAC CCc1ccon1 39242407 LTUABJAYJRTHEH-UHFFFAOYSA-N 97.117 1.237 0 30 ADAC CN[C@H]1CCc2ccc(OC)cc21 42405127 AIMITMIQEFTKGH-NSHDSACASA-N 177.247 1.902 0 30 ADAC CN(C/C=C/C(=O)O)CC(F)(F)F 51859589 LBWZLISWOUXVLY-NSCUHMNNSA-N 197.156 1.121 0 30 ADAC Cc1csc(C[C@@H](C)O)n1 55267192 RJVMATSWPKBDPW-ZCFIWIBFSA-N 157.238 1.375 0 30 ADAC C[C@@H]1CC[C@H](CN)C1 70621820 KVGLUIXQRLCKPF-RQJHMYQMSA-N 113.204 1.381 0 30 ADAC in-vitro O=C(O)[C@@H]1Cc2ccc(F)cc2O1 75882600 QYCMWISFBYJVHV-QMMMGPOBSA-N 182.150 1.214 0 30 ADAC COC(=O)[C@@]12N=NC[C@H]1C2(C)C 100205108 JSNTTWKRLLJLOB-XNCJUZBTSA-N 168.196 1.020 0 30 ADAC O=C1CCC[C@@H](O)c2ncccc21 114667095 ZZNXHQSAOHUNDA-SECBINFHSA-N 177.203 1.482 0 30 ADAC CC(C)(C)OC(=O)N[C@@H]1CCCO1 140848668 IZEUYFNMBADKNU-ZETCQYMHSA-N 187.239 1.648 0 30 ADAC O=C1CCC[C@@H](CF)C1 219153673 JDUQDQSDHBNEIE-ZCFIWIBFSA-N 130.162 1.715 0 30 ADAC N[C@H]1CC[C@@H](CF)CC1 307063677 PUADPFVHIOXSAD-KNVOCYPGSA-N 131.194 1.473 0 30 ADAC C[C@H]1CN[C@@H](C)C(C)(C)O1 307376610 WCONOGJLGNIZNP-BQBZGAKWSA-N 143.230 1.162 0 30 ADAC CCCCC(=O)OC[C@H](C)O 5819894 NEEPKCJTYSMSQT-ZETCQYMHSA-N 160.213 1.101 0 30 ADAC Cc1nccn1-c1cccc(CN)c1 12370672 CECWODAAUDOPCU-UHFFFAOYSA-N 187.246 1.639 0 30 ADAC in-vitro COC(=O)c1oc(C(C)(C)C)nc1N 39084473 XSNXIBMMKPWVAW-UHFFFAOYSA-N 198.222 1.341 0 30 ADAC COC(=O)[C@@H]1C=CCC=CC1 39087749 ODQNESGJHJMJOD-QMMMGPOBSA-N 152.193 1.682 0 30 ADAC COCC(C)(C)c1cc(N)no1 39113363 ISFBSBAZSPGMSW-UHFFFAOYSA-N 170.212 1.181 0 30 ADAC CCCc1cnc(CCC)c(=O)[nH]1 39114271 LKJOFBWBUTZUKV-UHFFFAOYSA-N 180.251 1.675 0 30 ADAC CC(C)[C@H](N)c1cncc(F)c1 49576227 DCTZYGXPPWRBAF-VIFPVBQESA-N 168.215 1.877 0 30 ADAC N[C@@H](CCc1cccs1)C(=O)O 57936486 ABCZLTGQCHLBFB-ZETCQYMHSA-N 185.248 1.093 0 30 ADAC OC[C@]1(Cc2ccccc2)CCNC1 85042318 ZDDYYFFDCHUYMD-LBPRGKRZSA-N 191.274 1.201 0 30 ADAC in-vitro CC[C@@H](CC(=O)O)CN(C)C 87982583 YKTODNWBKFANPU-ZETCQYMHSA-N 159.229 1.049 0 30 ADAC COCCN1C=CC=CC1 95934528 LRIRIDOBYDUIQB-UHFFFAOYSA-N 139.198 1.018 0 30 ADAC Cc1cn2c(O)cccc2n1 100130497 QYOKQMBHYUJZML-UHFFFAOYSA-N 148.165 1.348 0 30 ADAC O=C(O)[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53 238856133 UXKUWKVUGVNIHW-PNLAJEFBSA-N 190.242 1.465 0 30 ADAC in-vitro C[C@]1(c2ccccc2)CCC(=O)N1 6032055 QQPZUNZVKFTDSY-LLVKDONJSA-N 175.231 1.812 0 30 ADAC COc1ccc(N)c(C=O)c1 32191037 OASRJXIYWZZNCH-UHFFFAOYSA-N 151.165 1.090 0 30 ADAC COC(C)(NC1CCCCC1)OC 38637558 HENPAQQGODZROV-UHFFFAOYSA-N 187.283 1.875 0 30 ADAC CCC(=O)Nc1cncc(C(=O)O)c1 62946364 KVFWYHRKHHXKTK-UHFFFAOYSA-N 194.190 1.128 0 30 ADAC O=C(O)[C@@]12CCCC[C@H]1OCC2 84235066 NMYNKOQEGFGLCD-VXNVDRBHSA-N 170.208 1.420 0 30 ADAC Nc1ccc2c(c1)C[C@H](O)CC2 143525862 HOEQYIGFJVYAGY-SNVBAGLBSA-N 163.220 1.118 0 30 ADAC Cc1nn(C2CCN(C)CC2)cc1N 148664994 XIEFKWWOPVXTIQ-UHFFFAOYSA-N 194.282 1.040 0 30 ADAC O=Cc1nc(Br)co1 202290532 RUGXEWGLOJGRNM-UHFFFAOYSA-N 175.969 1.250 0 30 ADAC O=C(O)c1cccc(C2(F)COC2)c1 215550174 QXEPGIJNORBJMZ-UHFFFAOYSA-N 196.177 1.580 0 30 ADAC O=C1C[C@@H]2C=CC3(CC3)[C@H]12 219082934 XHZIBWHRSQRRHH-XPUUQOCRSA-N 134.178 1.542 0 30 ADAC O=[S@](O)c1cncc(Cl)c1 675060778 IPEBYTVYEONXIR-UHFFFAOYSA-N 177.612 1.316 0 30 ADAC C=COC1CC(C(=O)OC)C1 2265347438 UQIQXGOIZSJIJA-UHFFFAOYSA-N 156.181 1.098 0 30 ADAC CC(=O)C(C)(Cl)Cl 1841119 WBVOVRCGXKWAQT-UHFFFAOYSA-N 140.997 1.769 0 30 ADAC CC[C@@H](C)OC[C@@H](C)O 2003399 KJOVIRMWPFJSTR-RNFRBKRXSA-N 132.203 1.182 0 30 ADAC NC(=O)CCCCCF 2031462 OYVQPNCDQBPJAC-UHFFFAOYSA-N 133.166 1.002 0 30 ADAC CCCCN(CC(C)=O)N=O 5821160 FPXGNLJKZKCTNE-UHFFFAOYSA-N 158.201 1.359 0 30 ADAC C[C@@H]1C[C@@H](C)CN(N=O)C1 6031492 QGLSEFISGRBIML-RNFRBKRXSA-N 142.202 1.646 0 30 ADAC N[C@@H](C1CC1)[C@@H]1CCCOC1 17764426 XPQMXYVACLNHHG-BDAKNGLRSA-N 155.241 1.150 0 30 ADAC CC[C@@H]1CCCN1C 32228814 IDQXZLKEWHBPCA-SSDOTTSWSA-N 113.204 1.491 0 30 ADAC CC(C)(C)c1ccc(NN)cn1 40435345 XEWRNMZEUMTJKT-UHFFFAOYSA-N 165.240 1.665 0 30 ADAC COC(=O)[C@H](N)c1ccc(F)c(C)c1 50559057 XBZDGNQGPQULMN-SECBINFHSA-N 197.209 1.307 0 30 ADAC N[C@H](C1CCC1)C1CC1 78677677 CGIIRLWKPRAVDV-MRVPVSSYSA-N 125.215 1.524 0 30 ADAC CCOCOc1ccc(N)c(C)c1 83755851 QKGOWLACRNCBQZ-UHFFFAOYSA-N 181.235 1.950 0 30 ADAC NCc1nc(Cl)cc(Cl)n1 95760869 UOTCVVQUVCTARR-UHFFFAOYSA-N 178.022 1.242 0 30 ADAC COc1ccc(C(F)(F)CN)cc1 95774099 JIGTZMIFTQGYRA-UHFFFAOYSA-N 187.189 1.746 0 30 ADAC S=c1c2c([nH]c3ncnn13)CCC2 100227668 PFNUYBITWJFFND-UHFFFAOYSA-N 192.247 1.276 0 30 ADAC C[C@H]1C[C@H](C)CC[C@H]1C(N)=O 144860544 ANJKOOKVQNZPTQ-GJMOJQLCSA-N 155.241 1.544 0 30 ADAC OCC[C@@H]1COc2ccc(F)cc2N1 146121925 HZALMCDSUPOOCC-MRVPVSSYSA-N 197.209 1.381 0 30 ADAC COC(=O)[C@@H]1Cc2ccc(F)cc2N1 215990707 TVVUNKCOKJKNIJ-VIFPVBQESA-N 195.193 1.335 0 30 ADAC C[C@H]1CC2(CCOCC2)CN1 238487591 LHTLVFNZXKXOAP-QMMMGPOBSA-N 155.241 1.165 0 30 ADAC C[C@]1([C@H]2CCOC2)C[C@H]1C(=O)O 252931963 BTEZBAOBYIDKPE-ACLDMZEESA-N 170.208 1.134 0 30 ADAC C[C@@H]1CNc2c(cccc2C(=O)O)C1 958706452 GDGYXUWXTQKMIY-ZETCQYMHSA-N 191.230 1.989 0 30 ADAC O=C(O)c1ccc2c(c1)C=CC2 2572245 QJWWPTQNLXAJFJ-UHFFFAOYSA-N 160.172 1.954 0 30 ADAC Cn1cnc2c3c(=O)cc[nH]c3ccc21 5116759 OCGANEUJWFHNLO-UHFFFAOYSA-N 199.213 1.415 0 30 ADAC CC1(C)C[C@H]1CCC(=O)O 13541919 JPXNJPGDQKWXFP-ZCFIWIBFSA-N 142.198 1.897 0 30 ADAC CN(C)C[C@@H](N)c1ccc(F)cc1 19821250 DCPXWPIELFCMFQ-SNVBAGLBSA-N 182.242 1.387 0 30 ADAC Cc1ccc([C@H](C)O)o1 20030846 NYWUEUASUFTGQW-LURJTMIESA-N 126.155 1.641 0 30 ADAC Cc1nc2cc(C(=O)O)[nH]c2s1 32625252 YZIHYCUXUAYKKQ-UHFFFAOYSA-N 182.204 1.631 0 30 ADAC CN1CCC[C@@H]1[C@@H]1CCCCN1 34370466 UADZBVXKQFURSB-VHSXEESVSA-N 168.284 1.223 0 30 ADAC O=C(O)C[C@@H]1COc2ccccc2C1 34382271 KGDUETQEJCATNN-MRVPVSSYSA-N 192.214 1.712 0 30 ADAC C[C@@H](O)c1c(F)cccc1N(C)C 35631451 XLBZSKYJGLKEMI-SSDOTTSWSA-N 183.226 1.945 0 30 ADAC in-vitro CC(C)C[C@@H](C)OS(=O)(=O)O 38637336 IYXJPNSYNXGMKM-ZCFIWIBFSA-N 182.241 1.240 0 30 ADAC CCC[C@@H]1CN[C@H](CCC)CN1 39113786 JQZPCMFJWFUIAY-NXEZZACHSA-N 170.300 1.517 0 30 ADAC CCOC(=O)C[C@H](O)CC(C)C 39428253 ARMYFORCTHQXAS-MRVPVSSYSA-N 174.240 1.347 0 30 ADAC Cc1ccc([C@@H]2CNC(=O)O2)cc1 41199740 SLONLHBEPYBEJX-VIFPVBQESA-N 177.203 1.776 0 30 ADAC C[C@@]1(C2CC2)CCCN1 82835932 DUXSDWCTOOGMHY-QMMMGPOBSA-N 125.215 1.539 0 30 ADAC C[C@H]1SCCNC1=S 104733319 LLDMSTDBOMJNJM-SCSAIBSYSA-N 147.268 1.039 0 30 ADAC O=C(O)C[C@H]1Cc2cccc(O)c2C1 107178384 FBGGURWEDPZICB-ZETCQYMHSA-N 192.214 1.582 0 30 ADAC COC(=O)[C@@H]1CC[C@@H]2CNCC[C@@H]2C1 196175319 KGKOSMJHGRAFRB-OPRDCNLKSA-N 197.278 1.185 0 30 ADAC C[C@@H]1C[C@H](C(=O)O)C1(C)C 200954981 HCJRIRTUDZNXJQ-PHDIDXHHSA-N 142.198 1.753 0 30 ADAC C[C@@]1(C(F)F)C[C@@H]1C(=O)O 575534015 MNXQTVZTEQQCRH-AWFVSMACSA-N 150.124 1.362 0 30 ADAC CNC(=O)[C@@H](CN)C1CCCCCC1 685947435 VLWZNBGMGQGXNE-JTQLQIEISA-N 198.310 1.278 0 30 ADAC CCSC(=S)N(C)C 2034382 VPNCITAAFMVUKG-UHFFFAOYSA-N 149.284 1.586 0 30 ADAC Cc1ccc(NC(N)=O)c(O)c1 6070627 RDWSVHLVSMKYOC-UHFFFAOYSA-N 166.180 1.191 0 30 ADAC CC(=O)Nc1ccc(OCF)cc1 19898944 GLKCKWSSXGXSEH-UHFFFAOYSA-N 183.182 1.951 0 30 ADAC Fc1ccc2cncnc2c1 39053574 YAQOPLHSWRJKMA-UHFFFAOYSA-N 148.140 1.769 0 30 ADAC CC(C)OC(=O)c1ccc(F)nc1N 39084616 DFRCSLWWMVXJFK-UHFFFAOYSA-N 198.197 1.368 0 30 ADAC CCc1cnc(CC)c(N)n1 39113410 NDALDSRMTRHMBD-UHFFFAOYSA-N 151.213 1.184 0 30 ADAC CC(C)NCC(=O)OC1CCCC1 39114504 RDGZTRGMRQQXAV-UHFFFAOYSA-N 185.267 1.470 0 30 ADAC O=C1CCCC[C@@H](C(=O)O)C1 40448805 WZVRSTGCESYYGK-ZCFIWIBFSA-N 156.181 1.220 0 30 ADAC O=C(O)[C@H]1CC[C@](O)(C(F)(F)F)C1 107464938 RTJPRQMWQIVLQV-UJURSFKZSA-N 198.140 1.165 0 30 ADAC COC1(OC)C[C@H]2CC[C@H]1C2 111328944 KQURPPICIBDUHU-YUMQZZPRSA-N 156.225 1.796 0 30 ADAC CCCC1=N[C@@H](C)CN[C@H]1C 135693261 ZFDNPQHGXONMHZ-YUMQZZPRSA-N 154.257 1.608 0 30 ADAC C[C@@H]1CCCC[C@@H]1OB1OCCO1 195761104 VOLVWRZXEXIWFP-BDAKNGLRSA-N 184.044 1.613 0 30 ADAC CC1=CC=CN2ONC=C12 231499060 ROIYNQOXGUENCM-UHFFFAOYSA-N 136.154 1.053 0 30 ADAC O=C(O)[C@]1(F)CC1(Cl)Cl 2265385660 YMCCPPMJLLMUHF-GSVOUGTGSA-N 172.970 1.357 0 30 ADAC COC(=O)[C@H]1C(O)=C(C)C(=O)C[C@@H]1C 402289 GRUZVKBJCPADAL-YLWLKBPMSA-N 198.218 1.217 0 30 ADAC CC1=C(C)NC(=O)CC1 22005410 RPWVPILCFCWEBP-UHFFFAOYSA-N 125.171 1.190 0 30 ADAC OC[C@H]1CCCN(CC2CC2)C1 50104492 NTLRSIRQHYRPQB-JTQLQIEISA-N 169.268 1.101 0 30 ADAC Cc1cccc2c1c(CCN)cn2C 68576853 UNBKPIHKDMGYRU-UHFFFAOYSA-N 188.274 1.988 0 30 ADAC Cn1c(-c2ccccn2)cccc1=O 95829478 IXPQFGHJFIWQLE-UHFFFAOYSA-N 186.214 1.447 0 30 ADAC in-vitro O=C(O)c1ccc2c(c1)CC=C(O)N2 100134476 KJJXETJEQGYNIB-UHFFFAOYSA-N 191.186 1.752 0 30 ADAC in-vitro CCOC(=O)[C@]1(C)CC[C@H](O)CC1 114343558 RKAZOQNUZMINIU-CZMCAQCFSA-N 186.251 1.491 0 30 ADAC O=C(O)c1ncc(Br)o1 203944768 AXCVTSLLDHPVCW-UHFFFAOYSA-N 191.968 1.135 0 30 ADAC Cc1nc(N)sc1C(F)F 213855476 CUTGCIPIUBDPQZ-UHFFFAOYSA-N 164.180 1.971 0 30 ADAC CC(C)(CO)C1CCOCC1 238111347 XMHGQVAEXZSGNL-UHFFFAOYSA-N 158.241 1.432 0 30 ADAC NCCCC(=NO)c1ccccc1 379337542 XXFTWOLXDXMNKL-UHFFFAOYSA-N 178.235 1.604 0 30 ADAC O=C1C[C@H]2C[C@@H](O1)[C@@H]1CCC[C@H]21 606573349 MHCQWHPTAZHNSX-FNCVBFRFSA-N 166.220 1.738 0 30 ADAC COC(=O)[C@@H]1CC=C[C@H]1C 39087216 KOIOQUNLIZTNKL-RNFRBKRXSA-N 140.182 1.372 0 30 ADAC CC(C)=C1CCC(=O)N1 39095462 WIMWCLRHKFMOFT-UHFFFAOYSA-N 125.171 1.190 0 30 ADAC O=C1CCC2(CCC2)O1 141633095 GHWZEDKYINVSBI-UHFFFAOYSA-N 126.155 1.246 0 30 ADAC O=C(O)[C@@H]1CCC[C@H](CF)C1 219339395 FIFZABMQUMDEBZ-NKWVEPMBSA-N 160.188 1.847 0 30 ADAC CCOc1ccc2[nH]ccc(=O)c2n1 642881836 RHTROZOUFOLFAH-UHFFFAOYSA-N 190.202 1.322 0 30 ADAC Fc1cc2c(cc1F)NCCNC2 706726362 HQIXDCVTKLSRRV-UHFFFAOYSA-N 184.189 1.480 0 30 ADAC CC1=C2CC[C@H](C)C[C@@]2(O)OC1=O 6037451 LBNWZGLSMCTAQB-QUBYGPBYSA-N 182.219 1.368 0 30 ADAC endogenous,in-man CNC(=O)[C@@H]1CCc2ccccc21 34373650 OWYLXPLVEIGDSL-SNVBAGLBSA-N 175.231 1.462 0 30 ADAC CCCN(CC)C[C@@H](C)N 37094896 CUAMIZAOSYSZIU-MRVPVSSYSA-N 144.262 1.066 0 30 ADAC in-vitro CN(C)c1nc(C=O)cs1 39062888 SFDWLPDBMMOKOX-UHFFFAOYSA-N 156.210 1.022 0 30 ADAC CC(C)c1cc(NC=O)no1 39112943 DSSFRJFQWIKEBB-UHFFFAOYSA-N 154.169 1.366 0 30 ADAC O=C(O)CC1(c2ccon2)CC1 74336889 XKJLACIDXSHIQN-UHFFFAOYSA-N 167.164 1.181 0 30 ADAC Nc1cc(-c2cccnc2)on1 84427406 BOVXFFHTZIGRJP-UHFFFAOYSA-N 161.164 1.319 0 30 ADAC in-vitro Cc1ccc(CCN)nc1C 95642701 MIXUAUYRUUDKBU-UHFFFAOYSA-N 150.225 1.200 0 30 ADAC C/C=C/[C@@H](C)C(C)=O 100216391 KXOKGQNYBFVWOX-BMMSZFGTSA-N 112.172 1.788 0 30 ADAC CC[C@@H](O)c1cccnc1F 118834797 OGZCIWSSUHWGIX-SSDOTTSWSA-N 155.172 1.664 0 30 ADAC C1CCC2(C1)CNCCS2 143804173 NYMVBAWBYNHPCH-UHFFFAOYSA-N 157.282 1.636 0 30 ADAC O=C1CC2(CCC2)CCO1 144217825 FIIIGISJAOFJRW-UHFFFAOYSA-N 140.182 1.494 0 30 ADAC in-vitro CC(=O)[C@@H](F)CCBr 146598194 IOOPLGTWWSKDDW-YFKPBYRVSA-N 183.020 1.699 0 30 ADAC C[Si](C)(C)NC(=O)C(F)(F)F 195756945 QLPZEDHKVHQPAD-UHFFFAOYSA-N 185.221 1.500 0 30 ADAC O[C@@H]1CCCC12CCOCC2 216717383 PKRSRKPEWPHSTA-MRVPVSSYSA-N 156.225 1.328 0 30 ADAC in-vitro CCOC(=O)c1nocc1Cl 261279992 UDNVJJWBXGYBND-UHFFFAOYSA-N 175.571 1.505 0 30 ADAC O=C(O)[C@H]1CCC2(CCC2)O1 306932373 DZYBZRGUTMNZEK-ZCFIWIBFSA-N 156.181 1.173 0 30 ADAC COCC1(O)CCC(F)(F)CC1 642862097 YCMJWDRCINRYBH-UHFFFAOYSA-N 180.194 1.573 0 30 ADAC O=C(O)[C@@]1(F)CC1(Cl)Cl 2265385661 YMCCPPMJLLMUHF-VKHMYHEASA-N 172.970 1.357 0 30 ADAC CCOc1cc(N)cc(C)c1O 5139879 JANNGSPAQYJDAH-UHFFFAOYSA-N 167.208 1.682 0 30 ADAC Cc1ncc(-c2cccnc2)[nH]1 13607124 CRTCNWBTASZQFC-UHFFFAOYSA-N 159.192 1.780 0 30 ADAC CC1(C)CC(=O)CC(C)(C)C1O 32219028 SFWIZRXAIOWSGY-UHFFFAOYSA-N 170.252 1.763 0 30 ADAC N[C@H]1CNC[C@H](c2ccccc2)C1 44136184 RDKCGHQMCRKTCN-GHMZBOCLSA-N 176.263 1.091 0 30 ADAC COCC[C@H](N)C(C)(C)C 52232177 HNMOBVLDWCTSHU-ZETCQYMHSA-N 145.246 1.396 0 30 ADAC in-vitro O=C1N[C@@H]2CCCC[C@@H]2C[C@H]1Cl 59767971 LWHALVREUDNLSQ-BWZBUEFSSA-N 187.670 1.673 0 30 ADAC O=C(O)C[C@@]12CCC[C@@H]1C2 104727805 FYHBFSYKSVEITO-SVRRBLITSA-N 140.182 1.651 0 30 ADAC N[C@H](CF)c1ccc(F)cc1F 107125045 PAUXYIHTRGKUFJ-MRVPVSSYSA-N 175.153 1.934 0 30 ADAC CC(=O)c1ccnn1C1CCC1 107328165 DWWZMJBJZVFICE-UHFFFAOYSA-N 164.208 1.811 0 30 ADAC COC(=O)CCCCC(OC)OC 113819164 ZMCUZECDVIZKOG-UHFFFAOYSA-N 190.239 1.339 0 30 ADAC COC(=O)Cc1ccc(F)c(N)c1 145169601 ZBZJANLOXILCGX-UHFFFAOYSA-N 183.182 1.123 0 30 ADAC Cc1cc(NN)ncc1Cl 238463998 NOUJWMPOADWCGW-UHFFFAOYSA-N 157.604 1.329 0 30 ADAC NCc1c(N)cccc1Cl 2524592 XTGZADUAKWTBLA-UHFFFAOYSA-N 156.616 1.381 0 30 ADAC COC(=O)C[C@@H]1C=CCC1 5700896 NGMGARDIUOMOGH-SSDOTTSWSA-N 140.182 1.516 0 30 ADAC Nc1nc(-c2ccncc2)c[nH]1 26273954 AYMDMLFHNZJJEF-UHFFFAOYSA-N 160.180 1.054 0 30 ADAC COc1nncc2cccnc12 31439499 HVOMEBJURVZDKM-UHFFFAOYSA-N 161.164 1.033 0 30 ADAC CCC[C@H](O)C[C@@H](O)CC 33966020 WYNVIVRXHYGNRT-YUMQZZPRSA-N 146.230 1.308 0 30 ADAC COC(=O)[C@H]1CCC=C(C)C1 39087816 ALWNXIRSKYWVFP-QMMMGPOBSA-N 154.209 1.906 0 30 ADAC C[C@@H]1Cc2oncc2CN1C 39112871 DXRIOBCVWAQODN-ZCFIWIBFSA-N 152.197 1.051 0 30 ADAC Cc1cc2nc(N)n(C)c2c(C)n1 39116624 ZFOOQPPVAWZEPS-UHFFFAOYSA-N 176.223 1.167 0 30 ADAC c1cnc2c(c1)ncc1nc[nH]c12 45821195 IDUUCDZKSKUCOP-UHFFFAOYSA-N 170.175 1.506 0 30 ADAC CC(C)=C(Br)C(=O)O 62718989 PKWKVTRJEOMTSE-UHFFFAOYSA-N 179.013 1.760 0 30 ADAC CC(C)(C)OC(=O)[C@]1(C)CCCNC1 62870900 UIBCYDGFNSUCQQ-LLVKDONJSA-N 199.294 1.718 0 30 ADAC CN1CCNc2c(F)cccc21 82403054 PKPYNOOUWCCRRP-UHFFFAOYSA-N 166.199 1.687 0 30 ADAC COC(=O)[C@H]1CCCCC[C@H](O)C1 238322766 FMQBDFZRGHAIKL-IUCAKERBSA-N 186.251 1.491 0 30 ADAC CC(F)(F)CC1CNC1 257814119 ANQDLTINAQQPFN-UHFFFAOYSA-N 135.157 1.251 0 30 ADAC CCOC(=O)[C@@H]1C[C@@H]1C1CCOCC1 261320466 IFGYEOGCKPXGRC-NXEZZACHSA-N 198.262 1.612 0 30 ADAC NC[C@H]1C[C@H]2CC[C@@H]1CC2 2265347469 BJKYXIYHGINFPX-HRDYMLBCSA-N 139.242 1.771 0 30 ADAC CCCCN(CO)CCCC 5821187 JPMXTFALJXQHJL-UHFFFAOYSA-N 159.273 1.838 0 30 ADAC NC1CCC(C2CC2)CC1 18851439 OKSHWZSHWMNMIO-UHFFFAOYSA-N 139.242 1.914 0 30 ADAC C[C@H](NO)c1ccc(F)cc1 19728787 UDGVTTIVLBBJBC-LURJTMIESA-N 155.172 1.866 0 30 ADAC in-vitro COc1ccc([C@H](C)NO)cc1 19728793 JUOVFZCEJRATLP-ZETCQYMHSA-N 167.208 1.735 0 30 ADAC in-vitro C=C=Cn1cnc2ccccc2c1=O 32222512 KMVQXQPBGQQVOS-UHFFFAOYSA-N 184.198 1.652 0 30 ADAC COC(=O)N1C=C[C@@H]2C=C[C@@H]21 39087633 YTPSITFSNHPMLS-BQBZGAKWSA-N 151.165 1.137 0 30 ADAC CC(=O)NCc1cccc(NC#N)c1 39126296 ISVQIEXDAWBVBK-UHFFFAOYSA-N 189.218 1.216 0 30 ADAC NNc1nc(Cl)nc2ccccc12 39418078 HDJYSNMBGNZDHW-UHFFFAOYSA-N 194.625 1.569 0 30 ADAC O=C1CC[C@H]2COCC[C@@H]2C1 76590055 HIQCTGKUEAWDON-SFYZADRCSA-N 154.209 1.392 0 30 ADAC CC[C@]1(C(=O)O)CCC[C@@H]1O 83305015 CVVWRZXUNAHARU-XPUUQOCRSA-N 158.197 1.012 0 30 ADAC O[C@@H]1CCOc2c(F)ccc(F)c21 84150892 BENNDZVXBNBEBX-SSDOTTSWSA-N 186.157 1.781 0 30 ADAC in-vitro N[C@@H]1CC[C@H](C(=O)N2CCCCC2)C1 85009311 WAHDPUARNKQMPS-VHSXEESVSA-N 196.294 1.126 0 30 ADAC Nc1cncc(F)c1Cl 95768712 JCVFOGHUMWGLDG-UHFFFAOYSA-N 146.552 1.456 0 30 ADAC C[C@](O)(CN)CC1CCCCC1 97209896 KVTOTCLLUJNLTG-SNVBAGLBSA-N 171.284 1.667 0 30 ADAC CC(C)(CN)[C@H]1CCOC1 259511204 RQCBIDWFEAYJSQ-ZETCQYMHSA-N 143.230 1.008 0 30 ADAC COC(=O)c1ccc2c(n1)CCCN2 306634379 VLRDCSSYGUUCMF-UHFFFAOYSA-N 192.218 1.226 0 30 ADAC in-vitro O=C(O)c1cc(-c2ccccn2)c[nH]1 306922151 UHMVQOMFSLNFSC-UHFFFAOYSA-N 188.186 1.775 0 30 ADAC CC(=O)n1cccc1Br 2021425 AMWMDFUSSNRLPL-UHFFFAOYSA-N 188.024 1.911 0 30 ADAC COC[C@H](C)Nc1ccccc1N 20382445 ZRHGRGRWUGSKGJ-QMMMGPOBSA-N 180.251 1.716 0 30 ADAC in-vitro Cn1c(-n2ccnc2)nc2ccccc21 39188550 IAHGMMXTFVWGTJ-UHFFFAOYSA-N 198.229 1.759 0 30 ADAC CC(C)CC[C@H](C)S(N)(=O)=O 50350195 YJUGNZVQEZBSAW-ZETCQYMHSA-N 179.285 1.100 0 30 ADAC CC(C)(C)c1nccn1CCCN 82735062 SGSUHCLAMDEOMM-UHFFFAOYSA-N 181.283 1.529 0 30 ADAC Clc1nc([C@@H]2CCOC2)ns1 83718921 WJQXRGKFHZCWGA-SCSAIBSYSA-N 190.655 1.695 0 30 ADAC Cc1c(Cl)cncc1C=O 95763799 KFTGUVYHFLNBET-UHFFFAOYSA-N 155.584 1.856 0 30 ADAC CN(C)CCc1ccc(CN)cc1 96034474 ODSFRAJKARZHQP-UHFFFAOYSA-N 178.279 1.249 0 30 ADAC in-vitro C[C@H](c1ccccc1)N1CCNC1=O 142662020 FLPJKGPQTCLXPW-SECBINFHSA-N 190.246 1.773 0 30 ADAC in-vitro O=C(O)c1coc(C(F)F)n1 213832406 PCMYMMDQSRAGMU-UHFFFAOYSA-N 163.079 1.310 0 30 ADAC Cc1cnoc1C1(C(=O)O)CC1 213897544 YHPNPFOTKFXEOF-UHFFFAOYSA-N 167.164 1.099 0 30 ADAC CC(C)(C)[C@@H]1C[C@@H]1CO 220229010 YDZZGNVEEWKQCQ-RNFRBKRXSA-N 128.215 1.661 0 30 ADAC Brc1cnnn1C1CC1 259777660 QICNFTQYPGBMAE-UHFFFAOYSA-N 188.028 1.376 0 30 ADAC O=C(O)[C@@H]1C[C@H](c2ccccc2)CO1 306209257 BUKRJJVVTVELDY-UWVGGRQHSA-N 192.214 1.644 0 30 ADAC FC1(F)CCC2(CCN2)CC1 575519991 BKQYYLYUJJJFAE-UHFFFAOYSA-N 161.195 1.928 0 30 ADAC CCCC[C@H]1O[C@@H]1C(=O)O 34402469 HOZQSRMTDXZVPJ-RITPCOANSA-N 144.170 1.029 0 30 ADAC Cc1ccc(CNC[C@@H](C)O)cc1C 34991569 YFCMMYPPRHQZQF-LLVKDONJSA-N 193.290 1.774 0 30 ADAC CN1CCOc2ccc(CO)cc21 36238868 CEXPHEHOIYBJSS-UHFFFAOYSA-N 179.219 1.008 0 30 ADAC in-vitro CC(=O)CCC(=O)C1CC1 39069044 AEKUBQOFIIKNSC-UHFFFAOYSA-N 140.182 1.335 0 30 ADAC CCCCCC[C@H]1CNCCN1 39113802 YLGXUGLWJZZSEG-JTQLQIEISA-N 170.300 1.518 0 30 ADAC COC(=O)N1C=C(C)[C@@H]2C=C(C)[C@@H]21 39139093 QGNSSYLCRORADW-IUCAKERBSA-N 179.219 1.917 0 30 ADAC NCCc1c(F)ccc(F)c1F 44248594 OZCODQTUQPOSQE-UHFFFAOYSA-N 175.153 1.605 0 30 ADAC N[C@H]1CCNc2cc(F)ccc21 68575570 BDIIIYWBLXIJNO-QMMMGPOBSA-N 166.199 1.641 0 30 ADAC COC[C@H](N)CCC(F)(F)F 70918012 BEZCJQACWIPNHW-RXMQYKEDSA-N 171.162 1.303 0 30 ADAC C[C@H](CO)N[C@H]1CCC[C@H]1C 135073678 WJBWJFQYURMFSU-HLTSFMKQSA-N 157.257 1.145 0 30 ADAC OC[C@@H]1CC[C@@H](C(F)(F)F)O1 642876492 XGKCJPMKXBGMAM-WHFBIAKZSA-N 170.130 1.089 0 30 ADAC Nc1csnc1C1CC1 2265385077 WRKPHJDEXQMVTL-UHFFFAOYSA-N 140.211 1.603 0 30 ADAC C[C@@H]1CCCCC[C@@H]1N 34370412 UHTCTILWSRQCBQ-SFYZADRCSA-N 127.231 1.914 0 30 ADAC in-vitro CCOC(=O)c1ccsc1NC=N 39084596 LKIBKPMMLJDTJI-UHFFFAOYSA-N 198.247 1.944 0 30 ADAC C1C[C@]23CNC[C@H]2C[C@H]13 39094566 LMHZRVOXLVNPBX-XLPZGREQSA-N 123.199 1.006 0 30 ADAC Cc1nc2c([n+]([O-])c1C)CC[C@@H]2C 39114134 OJBZIHFTXVZPOT-LURJTMIESA-N 178.235 1.382 0 30 ADAC CNCc1cn(C)nc1C(F)(F)F 40538471 VBRZLKJWXOHXBV-UHFFFAOYSA-N 193.172 1.158 0 30 ADAC in-vitro N#CNCCc1ccc(Cl)cc1 52832645 GMFYSQKUYSDJLD-UHFFFAOYSA-N 180.638 1.953 0 30 ADAC CCC(CC)[C@@H](CCN)OC 82164258 YTPZXTSSQYKMLB-SECBINFHSA-N 159.273 1.786 0 30 ADAC in-vitro c1ccc2c(c1)CC[C@H]1CN[C@@H]21 85527203 YHHHUSMTZCCUDC-GXSJLCMTSA-N 159.232 1.893 0 30 ADAC CC(C)CO[C@@H]1CCC[C@H](N)C1 86407382 YNEROHUTWQLYIH-VHSXEESVSA-N 171.284 1.929 0 30 ADAC O=C(O)c1ccc(CCF)cc1 90558787 OUNSQQDBHGFWFM-UHFFFAOYSA-N 168.167 1.897 0 30 ADAC Cc1noc2ccc(O)cc12 91302277 OMQUVKBATLSLCG-UHFFFAOYSA-N 149.149 1.842 0 30 ADAC C[C@@]1(Cl)OC(=O)O[C@H]1F 96341883 OXXIZWHRUMPOCP-VVJJHMBFSA-N 154.524 1.404 0 30 ADAC N[C@@H]1CCC[C@H]1CF 107114454 HGNXZNJLDYRPRG-NTSWFWBYSA-N 117.167 1.083 0 30 ADAC NC(=O)C1C[C@@H]2CCC[C@H]2C1 238635493 AWMLRBVKGHLMBX-BQBZGAKWSA-N 153.225 1.298 0 30 ADAC COc1cc(C)c(C#N)c([N+](=O)[O-])c1 575649832 QBLBCKWLQRBGDL-UHFFFAOYSA-N 192.174 1.784 0 30 ADAC CC(C)CNC(=S)N1CCCC1 172726 ZTQVRGOUXCGWJV-UHFFFAOYSA-N 186.324 1.613 0 30 ADAC OCC1[C@H]2CCC[C@H]12 1767691 WYAHVDWWLAYJOA-WDSKDSINSA-N 112.172 1.025 0 30 ADAC O=C1CCC[C@@H]2CCC(=O)[C@H]12 1769366 QPYDYNMZXFQNEK-MUWHJKNJSA-N 152.193 1.335 0 30 ADAC CC(=O)Nc1onc2c1CCC2 8804104 AHAPOSLESLPAHS-UHFFFAOYSA-N 166.180 1.122 0 30 ADAC Cc1cccc(O)c1[C@H](C)O 14491194 QEXSZZROSHSOPE-ZETCQYMHSA-N 152.193 1.754 0 30 ADAC CC(C)CN1C(=O)[C@H]2C=C[C@H]21 39080248 PEGKPXVCUUNENU-JGVFFNPUSA-N 151.209 1.039 0 30 ADAC C1CCC([C@@H]2CCNC2)C1 51690704 NXZDAZFLEZFFFQ-SECBINFHSA-N 139.242 1.786 0 30 ADAC COCCc1cccs1 59674023 VOOZLIFEPFLSBM-UHFFFAOYSA-N 142.223 1.937 0 30 ADAC COC[C@H](C)Oc1ccc(CO)cc1 69902569 FLODLTXQHMPSBW-VIFPVBQESA-N 196.246 1.593 0 30 ADAC CC[C@@H]1C[C@@H](OC)O[C@H]1OC 255987501 MHQJXBOSOJIRBZ-GJMOJQLCSA-N 160.213 1.378 0 30 ADAC OC1(CC[C@H]2CO2)CCC1 642828661 JLIFATMNTJILJB-ZETCQYMHSA-N 142.198 1.080 0 30 ADAC CCC(CC)(OC)C(=O)O 41922959 WLDPATWZWMAFDF-UHFFFAOYSA-N 146.186 1.276 0 30 ADAC CC(C)C[C@H](N)C(F)F 87687359 IVKWUHURIPNNIS-YFKPBYRVSA-N 137.173 1.625 0 30 ADAC Nc1cc([C@H]2CCCNC2)ccn1 98210162 UOSVRLZCAUNTDF-VIFPVBQESA-N 177.251 1.131 0 30 ADAC in-vitro COC(=O)c1ccc([C@@H](C)N)cc1C 104681569 HCHBHPWTMIMLPV-MRVPVSSYSA-N 193.246 1.801 0 30 ADAC Clc1cc2c(cn1)COCC2 107162788 QOIBJOXGHPEWGW-UHFFFAOYSA-N 169.611 1.808 0 30 ADAC C[Si](C)(C)c1ccc(C=O)o1 196199551 PJVWOEGYTXLMEZ-UHFFFAOYSA-N 168.268 1.637 0 30 ADAC COC(=O)c1cc(CO)ccc1C 203826514 ADAWLFHEMUIDFU-UHFFFAOYSA-N 180.203 1.274 0 30 ADAC C[C@@]1(C(=O)O)C[C@H]1C(F)(F)F 306399640 MVNRGPSCFHXBBA-NQXXGFSBSA-N 168.114 1.660 0 30 ADAC COC(=O)/C=C/C1=CCCC1 2506551 QTKPJQLBCMHWQI-VOTSOKGWSA-N 152.193 1.826 0 30 ADAC C[C@H]1C[C@H](Cc2ccccc2)NC1=O 33638665 WPMFKCWRVDOCEC-GXSJLCMTSA-N 189.258 1.754 0 30 ADAC C[C@H]1COC[C@@H](c2ccccc2)N1 39284963 CFYYZVBTTYROOE-ONGXEEELSA-N 177.247 1.736 0 30 ADAC O=C1N[C@@H]2CCCC[C@H]2C[C@H]1Cl 59767995 LWHALVREUDNLSQ-XLPZGREQSA-N 187.670 1.673 0 30 ADAC Nc1ccc2c(c1)COCC2 82840200 GGJUSGFZOUPGDI-UHFFFAOYSA-N 149.193 1.342 0 30 ADAC O=C(O)C1(c2ncco2)CCC1 82852486 IMEYRLBZGVGHAW-UHFFFAOYSA-N 167.164 1.181 0 30 ADAC CNC[C@H](C)C(C)(C)C 84325283 DQODAOLMFSZRFN-ZETCQYMHSA-N 129.247 1.888 0 30 ADAC COC(=O)[C@]1(C)[C@@H]2C=C[C@]21C 100238312 FFHFWUYSIHEVKH-VDAHYXPESA-N 152.193 1.372 0 30 ADAC CC(=O)CC[C@H](C)CC(=O)O 118684698 BHXGHANBRHMKPN-LURJTMIESA-N 158.197 1.466 0 30 ADAC O=C(C(F)F)C1CCC1 130957311 BYFJCTVXGUYEJC-UHFFFAOYSA-N 134.125 1.621 0 30 ADAC CC[C@H](C)[C@H](O)C[C@@H](C)O 142498286 FNWJZNQLNMUDGE-XLPZGREQSA-N 146.230 1.164 0 30 ADAC C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 256172899 YZBOGUZXKOTDJI-KVPKETBZSA-N 154.209 1.753 0 30 ADAC N[C@@H]1[C@H](c2ccccc2)C1(F)F 257952222 FXVGAMZVVQSLJE-JGVFFNPUSA-N 169.174 1.746 0 30 ADAC O=C(O)[C@]1(c2ccc(F)cc2)CCO1 258627738 VDPOAWLRBVTGAV-SNVBAGLBSA-N 196.177 1.526 0 30 ADAC O=C1CC(c2ccc(C(=O)O)cc2)C1 725343600 ANYQAUQHQCWOQK-UHFFFAOYSA-N 190.198 1.831 0 30 ADAC c1nc2c(n1C1CC1)CCOC2 950757550 SDIKQILKSNDESE-UHFFFAOYSA-N 164.208 1.291 0 30 ADAC C=Cc1cnccc1C(=O)OC 958719677 XTDWBMOXYPQDKP-UHFFFAOYSA-N 163.176 1.511 0 30 ADAC CCC[C@H](CCC(=O)O)C(=O)O 2578948 IFNXFIJXYVEYLF-ZCFIWIBFSA-N 174.196 1.352 0 30 ADAC world NC1([C@@H](O)c2ccccc2)CC1 39136023 GKCYNKHFSOBSCC-VIFPVBQESA-N 163.220 1.211 0 30 ADAC OCCc1ccc(OC(F)F)cc1 44379995 QHCZMLWSRRFIBK-UHFFFAOYSA-N 188.173 1.823 0 30 ADAC in-vitro Cc1ccc(O[C@@H](C)CN)cn1 50211956 XRBLHDYFMYBHJK-QMMMGPOBSA-N 166.224 1.116 0 30 ADAC Cc1ccnc(C(=O)O)c1Cl 95763729 DDRUIOHJHWPOII-UHFFFAOYSA-N 171.583 1.742 0 30 ADAC COC(=O)C[C@H]1CCCCCC1=O 95883998 CIMIDJSFNKWOHG-MRVPVSSYSA-N 184.235 1.699 0 30 ADAC CCC1(N(C)C)CCNCC1 238232803 DNXPEJJQOYNWMD-UHFFFAOYSA-N 156.273 1.080 0 30 ADAC in-vitro OCc1cccc(CN2CCCC2)c1 12370526 YMFREPVLJDRBOG-UHFFFAOYSA-N 191.274 1.775 0 30 ADAC in-vitro COC(=O)CC[C@H]1CCC[C@@H](O)C1 32174069 ALNISZMNKBCWPQ-RKDXNWHRSA-N 186.251 1.491 0 30 ADAC CC(C)[C@](C)(O)[C@@H](O)c1ccco1 32183014 YJQVIFLHJBEYBL-UWVGGRQHSA-N 184.235 1.720 0 30 ADAC NOCCOCc1ccccc1 38324913 QCGLSKQHZHTJMW-UHFFFAOYSA-N 167.208 1.094 0 30 ADAC CN[P@@]1(=O)CC[C@@H](C)O1 38803640 MPEREZVMCUMRRS-MLUIRONXSA-N 149.130 1.208 0 30 ADAC c1cn2cncc2s1 66054993 IIUBFCZXGSJIJX-UHFFFAOYSA-N 124.168 1.396 0 30 ADAC O=C(O)CC(F)(F)Cl 79934991 IXGFPBMPFILZEP-UHFFFAOYSA-N 144.504 1.293 0 30 ADAC O=C1CC(c2ccccn2)C1 83127478 ILAPGZJFOXHKOV-UHFFFAOYSA-N 147.177 1.528 0 30 ADAC in-vitro CCc1nc([C@@H]2CCCNC2)co1 83273786 OLHQXNITWZHCKR-MRVPVSSYSA-N 180.251 1.704 0 30 ADAC O=C1CCOC12CCCCC2 84310998 LNQQXBSYISQVNK-UHFFFAOYSA-N 154.209 1.679 0 30 ADAC CC(C)[C@@H]1OCC[C@H]1C(=O)O 85137512 UPQVLGYJZWGVBV-RQJHMYQMSA-N 158.197 1.132 0 30 ADAC in-vitro C1CC2(C1)NCCS2 87602277 FESTXUIXVBKJRG-UHFFFAOYSA-N 129.228 1.203 0 30 ADAC CCOC(=O)N1C[C@@H]2C[C@H](CC2=O)C1 100101682 YMCVBSNHYFZDOU-SFYZADRCSA-N 197.234 1.054 0 30 ADAC NNc1nc(F)ccc1Cl 238583546 WFEZWWNRQATVKS-UHFFFAOYSA-N 161.567 1.160 0 30 ADAC O=C(O)c1cc2cc[nH]c(=O)c2s1 238638718 RBKKJRSZEGHNKP-UHFFFAOYSA-N 195.199 1.288 0 30 ADAC N#[N+]c1cccc(C(=O)O)c1O 238677521 FDAWMBAVHRSMIU-UHFFFAOYSA-O 165.128 1.575 0 30 ADAC Oc1nc(C2CC2)nc2[nH]ccc12 584879990 MTWYWXLWUNWTKL-UHFFFAOYSA-N 175.191 1.541 0 30 ADAC in-vitro C[C@H]1CC2(CO1)CC(=O)C2 642882237 HRKKHUPTWCTGMO-LURJTMIESA-N 140.182 1.145 0 30 ADAC OCC1([C@H]2CCCO2)CCCC1 686738691 ODBXZZNKZFKLNR-SECBINFHSA-N 170.252 1.718 0 30 ADAC CCCCC12OCC(C)(CO1)CO2 3643593 HYCWUPAZHJSYMZ-UHFFFAOYSA-N 186.251 1.914 0 30 ADAC CC1=C[C@@H](O)[C@@H]2C[C@H]1C2(C)C 5767623 WONIGEXYPVIKFS-HRDYMLBCSA-N 152.237 1.970 0 30 ADAC Cc1ncc2c(=S)[nH]ccn12 39082054 QJPWQKKQBOHCAV-UHFFFAOYSA-N 165.221 1.700 0 30 ADAC NCc1cc(N)ccc1Cl 41167325 FIZMSPGXGLIMHL-UHFFFAOYSA-N 156.616 1.381 0 30 ADAC O[C@]1(c2cccc(F)c2)CCNC1 64034109 REQRIBDNGWXWFI-SNVBAGLBSA-N 181.210 1.007 0 30 ADAC c1ncc(CO[C@@H]2CCNC2)s1 72203754 ILCZWHMQUVKOCA-SSDOTTSWSA-N 184.264 1.022 0 30 ADAC NCCC[C@@H]1CCCC[C@H]1O 76592452 BJYNTHACALEJGC-DTWKUNHWSA-N 157.257 1.276 0 30 ADAC in-vitro O[C@H]1CCOc2c(F)ccc(F)c21 84150895 BENNDZVXBNBEBX-ZETCQYMHSA-N 186.157 1.781 0 30 ADAC in-vitro CO[C@@](C)(CN)C1CCCCC1 85100156 XHAYMRXKYHUSIC-JTQLQIEISA-N 171.284 1.931 0 30 ADAC CC(C)(C)OC(=O)c1ccc(N)cn1 88137995 SSCZHASNLNXMGE-UHFFFAOYSA-N 194.234 1.619 0 30 ADAC CC[C@]1(C)C[C@H]1CO 88159069 AHDURQFREHVPLC-NKWVEPMBSA-N 114.188 1.415 0 30 ADAC in-vitro Cc1ccc([C@@H](O)CF)cc1 95637047 HHHXPHCEZLSAIY-VIFPVBQESA-N 154.184 1.998 0 30 ADAC O=C(O)[C@@H]1C=CC=CC=CC1 100073384 BOHBUILIWXCLNW-MRVPVSSYSA-N 150.177 1.760 0 30 ADAC CC[C@](C)(Cl)CN 225840141 JFZWZQIHOOAZLU-YFKPBYRVSA-N 121.611 1.353 0 30 ADAC NC(=O)[C@H]1C[C@@H]2CCC[C@@H]2C1 306242899 AWMLRBVKGHLMBX-RNLVFQAGSA-N 153.225 1.298 0 30 ADAC Cc1cc([C@@H]2CNCC2(C)C)n[nH]1 536951284 POUOEXSPXXAQIW-QMMMGPOBSA-N 179.267 1.431 0 30 ADAC COC(=O)N1C(=O)O[C@@H]2CCC[C@H]21 2265352164 UHSJDBVEQDBTAO-PHDIDXHHSA-N 185.179 1.126 0 30 ADAC CNc1ccc(C[C@H](C)N)c(C)c1 5160089 ADMXVTGQLULJGR-VIFPVBQESA-N 178.279 1.926 0 30 ADAC CC[C@H](C)C1OCC=CCO1 5599240 OAQMKUPQHWANQM-QMMMGPOBSA-N 156.225 1.962 0 30 ADAC CN1C[C@@H](c2cccc(O)c2)OC1=O 22061074 JMKOBHGSFGXCHJ-VIFPVBQESA-N 193.202 1.515 0 30 ADAC in-vitro CN1Cc2ccccc2[C@@H](N)C1 34102275 PQEJOFMIRBGGRQ-JTQLQIEISA-N 162.236 1.132 0 30 ADAC in-vitro CC(=O)c1cnc(C(C)C)n1C 39071930 GGHMYDUFZVYKNZ-UHFFFAOYSA-N 166.224 1.746 0 30 ADAC C[C@@H]1CC=Nc2nccn21 39078179 IHGBZDUTWZYSBK-ZCFIWIBFSA-N 135.170 1.550 0 30 ADAC CCCC[C@@H]1NC(=O)O[C@H]1OC 39089824 ORMQZTYSXISMNK-NKWVEPMBSA-N 173.212 1.258 0 30 ADAC FC(F)c1c[nH]cn1 83255483 IMHGAHPREAELBI-UHFFFAOYSA-N 118.086 1.347 0 30 ADAC in-vitro CO[C@@H]1CC(=O)C1(C)C 85504482 OJYREKZWVYDWKO-ZCFIWIBFSA-N 128.171 1.000 0 30 ADAC COc1ccnc2c1CCC[C@@H]2N 95221013 RAAFWHDPWRQKAW-QMMMGPOBSA-N 178.235 1.426 0 30 ADAC CCN1CCN(CC)[C@H](C)C1 111352271 DNPRCPUUZUVBMY-SECBINFHSA-N 156.273 1.032 0 30 ADAC CCOC(=O)CC[C@@H](N)C(C)C 139347676 PBDRGNYDMSWKGQ-MRVPVSSYSA-N 173.256 1.313 0 30 ADAC Fc1ccc(N2CCCC2)nn1 584879960 ULKDDRNSVYJOMN-UHFFFAOYSA-N 167.187 1.216 0 30 ADAC in-vitro CCC[C@H]1CCCOC1=O 2578956 LANLMKRVDNOZFB-ZETCQYMHSA-N 142.198 1.740 0 30 ADAC endogenous,in-man CC[C@@H](C)C(CC)(CO)CO 5922078 FAPQAMNNSKCDTL-MRVPVSSYSA-N 160.257 1.414 0 30 ADAC C[C@H]1CC(=O)C[C@@H](C)S1 34154122 UBRRNGQYQFJNIG-OLQVQODUSA-N 144.239 1.860 0 30 ADAC OCc1cccc2occc12 39074143 BHADIJRAIKDJNE-UHFFFAOYSA-N 148.161 1.925 0 30 ADAC CC(C)COC(=O)NCCCCO 39126080 JIMCENJBDBXUAQ-UHFFFAOYSA-N 189.255 1.141 0 30 ADAC C[C@@H](N)c1ccnc(Cl)c1F 83591502 OTVJSBROTPNWLA-SCSAIBSYSA-N 174.606 1.894 0 30 ADAC CC(C)(C)CCN1CCOCC1 96329072 PYOXIJHTSXVKMZ-UHFFFAOYSA-N 171.284 1.755 0 30 ADAC CC(F)(F)[C@@H]1CCCN1 107272424 RIBSABPHIYUHOK-YFKPBYRVSA-N 135.157 1.394 0 30 ADAC CC(=O)[C@H](F)CCBr 146598000 IOOPLGTWWSKDDW-RXMQYKEDSA-N 183.020 1.699 0 30 ADAC O=C(O)n1cnc2ccccc21 5286587 MJABXZWILYUAEB-UHFFFAOYSA-N 162.148 1.562 0 30 ADAC C1CC[C@@H]2CNC[C@H]2CC1 24513169 CLGNZNKTKHGQJT-RKDXNWHRSA-N 139.242 1.786 0 30 ADAC Cn1c(Cl)nc2ccc(N)cc21 34500097 VMRHKCAEQFYIBE-UHFFFAOYSA-N 181.626 1.809 0 30 ADAC NOc1ccccc1F 34530294 RZDAMQLLWGWRNW-UHFFFAOYSA-N 127.118 1.078 0 30 ADAC in-vitro CN[P@]1(=O)CC[C@@H](C)O1 38803644 MPEREZVMCUMRRS-ANLVUFKYSA-N 149.130 1.208 0 30 ADAC COC(=O)[C@H]1C=C(C)CC1 39087263 NDEWWYBKQWBZKY-SSDOTTSWSA-N 140.182 1.516 0 30 ADAC O=C(O)C[C@H]1CCCC[C@@H]1F 44375744 QDKLOKBBYKZQMJ-RQJHMYQMSA-N 160.188 1.989 0 30 ADAC NCCc1cccnc1Cl 44396921 VBOPGRUQMGJDAP-UHFFFAOYSA-N 156.616 1.236 0 30 ADAC CC(C)NC[C@@H](O)c1ccc(N)cc1 75596983 BHURBFXYVURCEV-LLVKDONJSA-N 194.278 1.300 0 30 ADAC Nc1nc(Cl)nc(C(F)F)n1 116324294 VHUJEXSWERMPAM-UHFFFAOYSA-N 180.545 1.045 0 30 ADAC in-vitro Clc1cc2c(c(Cl)n1)CNC2 219688324 JVTMIVFEVSRYIS-UHFFFAOYSA-N 189.045 1.992 0 30 ADAC CCOC(=O)[C@H]1C[C@H]1C1CCOCC1 379529785 IFGYEOGCKPXGRC-UWVGGRQHSA-N 198.262 1.612 0 30 ADAC CC(=O)c1ccc(C(F)(F)F)nn1 585164155 RCFWEXDHRZILDR-UHFFFAOYSA-N 190.124 1.698 0 30 ADAC O=C(O)CCCc1ccc(O)c(F)c1 1846491 UKBRLKIGCWRGBH-UHFFFAOYSA-N 198.193 1.939 0 30 ADAC in-vitro COc1cc(F)c(CCN)cc1OC 2524848 ITGAJFDPLNWOGD-UHFFFAOYSA-N 199.225 1.344 0 30 ADAC Cc1cccc(OCC(N)=S)c1 5592688 QPWNITSCCUGTIP-UHFFFAOYSA-N 181.260 1.660 0 30 ADAC CC[C@@H]1CCCCN(C)C1=O 5923288 TWJZVJYUCAHEGB-MRVPVSSYSA-N 155.241 1.655 0 30 ADAC C[C@H]1CN[C@@H](c2cccnc2)C1 38805425 HVCJQAVVLXCYDG-PSASIEDQSA-N 162.236 1.752 0 30 ADAC in-vitro CC[C@@H](N)Cn1ncc2ccccc21 50525041 JPOFTKMFIIRAEO-SNVBAGLBSA-N 189.262 1.774 0 30 ADAC CC(C)(C)[C@H]1C[C@H](O)CCO1 69850640 FKIAORYWWSODLH-HTQZYQBOSA-N 158.241 1.572 0 30 ADAC CC[C@@H]1C[C@@]2(CCNC2)CCO1 69898677 SKNWVGMNILTNOT-NXEZZACHSA-N 169.268 1.555 0 30 ADAC NOCc1ccc(F)cc1F 76593251 CPRQUDDWUCFBDJ-UHFFFAOYSA-N 159.135 1.355 0 30 ADAC O=Cc1nc(Cl)nc2c1COCC2 95762476 HUSDBKBDIKSUHJ-UHFFFAOYSA-N 198.609 1.015 0 30 ADAC COc1c(C(=O)O)ccc2c1CCC2 114675248 BPKOGZNQDZLMOL-UHFFFAOYSA-N 192.214 1.882 0 30 ADAC CC(C)(C)c1cccc(CO)n1 118902919 ZTOVDWLNTBSBLC-UHFFFAOYSA-N 165.236 1.871 0 30 ADAC c1ccc2c(c1)CNC[C@@H]1CCCN21 213358437 NFYVHOGYBQYTEK-NSHDSACASA-N 188.274 1.759 0 30 ADAC CC[C@H](N)[C@@H]1CC1(C)C 222569188 VMNUGUKELCXBBY-BQBZGAKWSA-N 127.231 1.770 0 30 ADAC CC[C@@H](N)[C@H]1CC1(C)C 222569379 VMNUGUKELCXBBY-RNFRBKRXSA-N 127.231 1.770 0 30 ADAC C[C@]1(CN)C[C@H]2CC[C@H]1C2 251128246 GJHFRDYBLIBCHI-XHNCKOQMSA-N 139.242 1.771 0 30 ADAC C[C@H](O)[C@@H]1C[C@H]2CC[C@H]1C2 251451185 BTAZDKRYLLXTRA-JBDRJPRFSA-N 140.226 1.803 0 30 ADAC COc1ccc2c(c1)CN(C(N)=O)C2 606264375 BXEMQTUCFPSJNG-UHFFFAOYSA-N 192.218 1.090 0 30 ADAC CCN1CCC(=COC)CC1 669371526 DBQWEZVSHDHYNT-UHFFFAOYSA-N 155.241 1.632 0 30 ADAC OC[C@@]12C[C@@H]1CCC2(F)F 2265384675 HPMUAPGJCSBQNY-WDSKDSINSA-N 148.152 1.414 0 30 ADAC C/C=C/n1c(=O)[nH]c2ccccc21 2541035 VOLQECHBUFFBPW-FARCUNLSSA-N 174.203 1.820 0 30 ADAC COc1ccc2c(c1)[C@H](O)CCN2 15019553 HDKOHPPRCQYVJA-SNVBAGLBSA-N 179.219 1.544 0 30 ADAC CC1=CC(C)=C(C)CC(=O)N1 39059317 RWUOZBMQNMEHMU-UHFFFAOYSA-N 151.209 1.747 0 30 ADAC Cc1cnc([C@@H]2CCCC[C@H]2N)[nH]1 39132685 VZSSPULJIRREIU-RKDXNWHRSA-N 179.267 1.703 0 30 ADAC CCCC(OC)(OC)N(C)C 39387564 DNPQBYAXYLQWCQ-UHFFFAOYSA-N 161.245 1.295 0 30 ADAC N[C@H]1C[C@@H]1c1nc2ccccc2[nH]1 45820859 WVDLMLSTLLGENJ-BQBZGAKWSA-N 173.219 1.378 0 30 ADAC CC(C)(C)OCc1cc(CN)no1 52629693 SWXTYDZWGDJROQ-UHFFFAOYSA-N 184.239 1.448 0 30 ADAC in-vitro CC1(C)C[C@H](N)CS1 82411002 QNYDGBPGJHCPDX-YFKPBYRVSA-N 131.244 1.229 0 30 ADAC NC[C@@H]1CCCN(c2ccccc2)C1 84452431 PUHARHOETXRMES-NSHDSACASA-N 190.290 1.862 0 30 ADAC in-vitro CC1(c2nccc(N)n2)CC1 87553682 VGIFQSQRTNNUFN-UHFFFAOYSA-N 149.197 1.110 0 30 ADAC in-vitro CCc1csc(C(=O)OC)c1N 90513844 ILNNPKSMOBSREJ-UHFFFAOYSA-N 185.248 1.679 0 30 ADAC CC(C)(C)c1nsc(C(=O)O)n1 146112599 ZBTFJUWOUKHYSC-UHFFFAOYSA-N 186.236 1.534 0 30 ADAC NC1=NCc2cc(Cl)ccc21 238616181 AZXLLCGHEXJVGE-UHFFFAOYSA-N 166.611 1.559 0 30 ADAC N[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@H]([C@H]2[C@H]35)[C@H]14 238855081 QJVKRKOJYPDHKU-PDCWKOEMSA-N 161.248 1.092 0 30 ADAC in-vitro FCCC1C[C@@H]2CC[C@H](C1)N2 685945655 LCOJMTGKRWZKLZ-CBLAIPOGSA-N 157.232 1.877 0 30 ADAC CCC(=O)n1nc(C)cc1C 5428384 QXYDKLRINWCXLW-UHFFFAOYSA-N 152.197 1.550 0 30 ADAC Cn1c(=O)[nH]c2c3cccnc3ccc21 22063184 GSUQMXXXXPNYEA-UHFFFAOYSA-N 199.213 1.415 0 30 ADAC in-vitro NCCCc1ccsc1 34242855 BAKKNRUWGAAXIT-UHFFFAOYSA-N 141.239 1.639 0 30 ADAC in-vitro CCC[C@@H]1C[C@H](C(C)=O)CN1 39070097 FBHSJGHAMKZNSF-DTWKUNHWSA-N 155.241 1.354 0 30 ADAC Nc1oncc1-c1cccs1 52902277 GENKXRSVEXRSSI-UHFFFAOYSA-N 166.205 1.985 0 30 ADAC Cc1cc(CN)c(C)[nH]1 82411550 KJENYXWFEZWBBS-UHFFFAOYSA-N 124.187 1.090 0 30 ADAC COC(=O)/C=C/c1cccc(OC)n1 84817903 BQBVRFQRZQUANE-VOTSOKGWSA-N 193.202 1.276 0 30 ADAC O=C(O)c1ccc(O)c2c1CCCC2 139692303 PESATWODUIGPHY-UHFFFAOYSA-N 192.214 1.969 0 30 ADAC OCC(F)(F)C1CCOCC1 225041514 RBECYHGIERJLHV-UHFFFAOYSA-N 166.167 1.041 0 30 ADAC C[C@H]1[C@H](C)CCC[C@H]1C(N)=O 306314460 YLLLBPDHWVMPKE-GJMOJQLCSA-N 155.241 1.544 0 30 ADAC CC(C)C[C@@H]1CC[C@@H](C(=O)O)NC1 757214167 LMWVUFCOSRXNLO-IUCAKERBSA-N 185.267 1.485 0 30 ADAC O=Cc1ccc2occc2c1O 1562935 VXNVBBRZMYBRAD-UHFFFAOYSA-N 162.144 1.951 0 30 ADAC CCO[C@@H](C)OC 2023383 MYCXIDKAJBXPCZ-YFKPBYRVSA-N 104.149 1.015 0 30 ADAC CCC[C@@H](CCC(=O)O)C(=O)O 5838479 IFNXFIJXYVEYLF-LURJTMIESA-N 174.196 1.352 0 30 ADAC world C[C@H](OCCc1ccccc1)C(=O)O 20506720 XGYPBLQQQYXRFN-VIFPVBQESA-N 194.230 1.719 0 30 ADAC CC(C)[C@H]1C[C@H](O)CCS1 39060427 AMZVUFNPQOSRKM-HTQZYQBOSA-N 160.282 1.899 0 30 ADAC NC[C@@H]1CCc2c[nH]cc2C1 39094989 AHQVWVILFQJKSM-SSDOTTSWSA-N 150.225 1.078 0 30 ADAC CC(=O)N(c1cnoc1C)C(C)C 39126230 YNWIMBWYXIWGSC-UHFFFAOYSA-N 182.223 1.744 0 30 ADAC CCc1nc2nc(C)nc(C)c2[nH]1 39132903 SZQDGEXZMCZGJX-UHFFFAOYSA-N 176.223 1.532 0 30 ADAC N[C@@H](c1cccnc1)[C@H]1CCOC1 82456770 LYPKOUNPEXXXLQ-UWVGGRQHSA-N 178.235 1.118 0 30 ADAC Cc1cc(Cl)cc(CN)n1 95751516 SPUPHJSEXARGJV-UHFFFAOYSA-N 156.616 1.502 0 30 ADAC C[C@@H](C(=O)O)C1CCC(C)(O)CC1 98209802 YTLACJLUJODPDX-ZNFPMYQNSA-N 186.251 1.648 0 30 ADAC in-vitro CN1CC[C@@H](CN)[C@H]1c1ccccc1 101382886 ARLUXCWBAJJHBT-NWDGAFQWSA-N 190.290 1.638 0 30 ADAC in-vitro COc1cccc([C@@]2(F)CCNC2)c1 107138432 PXFUWKGVYGMBML-LLVKDONJSA-N 195.237 1.853 0 30 ADAC in-vitro CC(C)CC(F)(F)C(=O)O 107273370 QWJGDXWOLLTYQM-UHFFFAOYSA-N 152.140 1.752 0 30 ADAC NCC(F)(F)[C@@H](O)c1ccccc1 257830146 JCBWCYANURHNNP-QMMMGPOBSA-N 187.189 1.314 0 30 ADAC C1C[C@]23CNC[C@@H]2C[C@@H]13 306920071 LMHZRVOXLVNPBX-GJMOJQLCSA-N 123.199 1.006 0 30 ADAC CCc1cnc(CC)o1 5341800 IQWHXRKZJXFLTB-UHFFFAOYSA-N 125.171 1.799 0 30 ADAC CCOC(=O)C(F)=C(F)F 33505623 FMFMWMOBOFPQMW-UHFFFAOYSA-N 154.087 1.627 0 30 ADAC CC[C@H]1CCCCN1N=O 33505943 MSGAAMOWQYBUEE-ZETCQYMHSA-N 142.202 1.932 0 30 ADAC Cc1cc2c[nH]nc2cc1C(=O)O 43220598 NTBATPXRJAVTLM-UHFFFAOYSA-N 176.175 1.570 0 30 ADAC O=C(O)C[C@H]1CCSC1 82408937 CQNGUSHCIYIMRK-RXMQYKEDSA-N 146.211 1.214 0 30 ADAC NCc1noc(CCC(F)(F)F)n1 84124698 CFVIAMKSBYEOBV-UHFFFAOYSA-N 195.144 1.023 0 30 ADAC O=C(O)c1cc(F)cc(Cl)n1 95761377 YWMDKZNKMYVYPV-UHFFFAOYSA-N 175.546 1.572 0 30 ADAC C[C@H]1NCCCC1(F)F 107263006 UYKKHELPZYJFOY-RXMQYKEDSA-N 135.157 1.394 0 30 ADAC COC(=O)[C@H]1CCC[C@@H](C)C1 113407057 AWZWUAFNPBYDLB-SFYZADRCSA-N 156.225 1.986 0 30 ADAC O=C1NCC[C@H]1CCc1ccccc1 133864409 CSWKEJRXBCOELI-LLVKDONJSA-N 189.258 1.755 0 30 ADAC in-vitro CO[C@H]1CC(=O)C12CCC2 299805661 ZTCYSDUSXBJUBF-ZETCQYMHSA-N 140.182 1.145 0 30 ADAC C[C@@]1(C(=O)O)CC(=O)C12CCC2 2265383675 OCAIBUGRCXSBBI-QMMMGPOBSA-N 168.192 1.220 0 30 ADAC CO[n+]1ccc(-c2ccccc2)cc1 396183 JLIGQOJMKHMGPV-UHFFFAOYSA-N 186.234 1.700 0 30 ADAC NCCCCCCF 2040566 AUEOTIKUFDLLHS-UHFFFAOYSA-N 119.183 1.475 0 30 ADAC COc1cc(F)cc2[nH]ncc12 14984739 UDCNOKLYDDTYFZ-UHFFFAOYSA-N 166.155 1.711 0 30 ADAC in-vitro C[C@@H]1CNc2ccccc2CN1 34492143 ZLIUMKCATAQABP-MRVPVSSYSA-N 162.236 1.590 0 30 ADAC CC(=O)[C@@](C)(O)COc1ccccc1 38220888 VXVKFKSOGKOLOU-NSHDSACASA-N 194.230 1.405 0 30 ADAC CCC(=O)Nc1nc(C=O)cs1 39125940 SWLWLWUGGKCCKG-UHFFFAOYSA-N 184.220 1.304 0 30 ADAC N[C@H]1CC[C@@H](C2CC2)C1 70636715 LNCFQTXXKDIVPO-SFYZADRCSA-N 125.215 1.524 0 30 ADAC Cn1cc(N)c(-c2ccccn2)n1 78210651 HZWIOEKXUOUSOH-UHFFFAOYSA-N 174.207 1.064 0 30 ADAC CC(=O)[C@H]1CC1(F)F 95774642 WMCSXWSBMCFRAG-SCSAIBSYSA-N 120.098 1.231 0 30 ADAC in-vitro Cc1cc(C)cc([C@H](O)CO)c1 132837519 ADLFAFRZFUHITB-SNVBAGLBSA-N 166.220 1.329 0 30 ADAC CC(C)(F)[C@@H]1CCNC1 211667500 CPFFLIGUVDYFIR-ZCFIWIBFSA-N 131.194 1.344 0 30 ADAC CC(C)=CCOC(=O)[C@@H](N)C(C)C 220095681 IDHBCGXLUHNKFM-VIFPVBQESA-N 185.267 1.479 0 30 ADAC OC[C@@H]1C[C@@H]2CCCC[C@H]2O1 238854994 QAKBGCPVNOIYAO-XHNCKOQMSA-N 156.225 1.326 0 30 ADAC O=C(O)C[C@@H]1CCC2(CCC2)O1 616582311 MAWUMCVBJWHYSB-ZETCQYMHSA-N 170.208 1.563 0 30 ADAC CC(=O)[C@@H]1C=C[C@H]([C@H](C)O)C1 38948974 YOUAEBBNHHGPFO-CNUIFLNQSA-N 154.209 1.149 0 30 ADAC NC[C@@H](O)Cc1cccc(Cl)c1 41203343 OAVMFXCKGMAPQK-VIFPVBQESA-N 185.654 1.202 0 30 ADAC CC(=O)[C@H]1O[C@H]1C1CCCCC1 45796539 XKXHNCWRJIOPMU-ZJUUUORDSA-N 168.236 1.923 0 30 ADAC CO[C@H](C)C(C)C 14590615 JPUDLQKLSRSRGN-ZCFIWIBFSA-N 102.177 1.677 0 30 ADAC O=CN1CCCC[C@@H]1C1=NCCC1 31334954 FBNJGSJNODLRSZ-SNVBAGLBSA-N 180.251 1.232 0 30 ADAC O[C@@H]1CC[C@@H]2C[C@H](O)CC[C@@H]2C1 33950165 OIXGILBUABDWRY-ZYUZMQFOSA-N 170.252 1.308 0 30 ADAC NC[C@@H]1CCC[C@H]1N1CCCC1 37156907 IFNKMASEQYBDOM-VHSXEESVSA-N 168.284 1.210 0 30 ADAC CC/C=C\CCOCC(OC)OC 38614446 WDYJCIRZUJWNDO-WAYWQWQTSA-N 188.267 1.978 0 30 ADAC C1=COCc2nc3ccccc3n2N1 95923149 VQLFOFHYVLTOTE-UHFFFAOYSA-N 187.202 1.581 0 30 ADAC CC1=NC(C)(C)N([O])C1(C)C 100411160 ZICZZIRIRHGROF-UHFFFAOYSA-N 155.221 1.623 0 30 ADAC OC[C@@H]1Cc2ccc(Cl)cc2CN1 107366298 JKLWNYXPDZPHRL-JTQLQIEISA-N 197.665 1.347 0 30 ADAC Cc1c(N)ccc(N)c1Cl 148094036 VLYHDWNPLXOBEU-UHFFFAOYSA-N 156.616 1.813 0 30 ADAC OC[C@@H]1CC[C@@H]2C[C@H]2C1 150337391 BVPIKJOUCKPVHU-BWZBUEFSSA-N 126.199 1.415 0 30 ADAC COC(=O)c1c(C)cc(N)cc1F 238320838 BMVRSFLYJITKSQ-UHFFFAOYSA-N 183.182 1.503 0 30 ADAC Cc1nc(F)ccc1F 238539386 XJCFNRPOVUQDRD-UHFFFAOYSA-N 129.109 1.668 0 30 ADAC CC(C)[C@@H]1CC[C@](C)(O)[C@H](O)C1 1626994 RYLFWQILVNWPEL-BBBLOLIVSA-N 172.268 1.554 0 30 ADAC CCOC(=O)CCCF 2000301 RWUMUWHQSCPDMP-UHFFFAOYSA-N 134.150 1.299 0 30 ADAC CN(C)C(=O)c1cccnc1S 2507150 HYVMZYDJQLKOGW-UHFFFAOYSA-N 182.248 1.072 0 30 ADAC C1CC[C@@H](O[C@@H]2CCCO2)OC1 5133885 MBOJVEMNLCGPFY-RKDXNWHRSA-N 172.224 1.666 0 30 ADAC COc1cc(C)c2[nH]nc(C=O)c2c1 14985876 SDNDPPDERRTXAF-UHFFFAOYSA-N 190.202 1.692 0 30 ADAC in-vitro CC(=O)[C@H](F)C(C)C 39068051 CZNZLFIBIUBTRS-ZCFIWIBFSA-N 118.151 1.570 0 30 ADAC CC(C)[C@@H](N)CC(F)(F)F 42413225 IHZYNDVGXILSGV-YFKPBYRVSA-N 155.163 1.922 0 30 ADAC in-vitro N[C@H]1CCN(c2ncccc2Cl)C1 50244032 ZWHDLUCBDCSQQN-ZETCQYMHSA-N 197.669 1.272 0 30 ADAC OCc1cccc(-c2cnccn2)c1 71791910 ULFMXDSKSOVKQT-UHFFFAOYSA-N 186.214 1.636 0 30 ADAC N[C@H]1CCC(=O)N(c2ccccc2)C1 83966792 BQBWXGWESJKIOJ-VIFPVBQESA-N 190.246 1.141 0 30 ADAC Cc1nc(CN)nc(Cl)c1C 95757334 VCJKMCNQGMJXPX-UHFFFAOYSA-N 171.631 1.206 0 30 ADAC COC(=O)c1cc(C=O)cnc1Cl 96300649 UUQKEBOQYONEGT-UHFFFAOYSA-N 199.593 1.334 0 30 ADAC in-vitro OC1[C@@H]2CCCC[C@@H]12 100059933 QMIUADBGGPTBNU-PHDIDXHHSA-N 112.172 1.167 0 30 ADAC OC[C@@H]1CCCC[C@H]1F 108280519 DNYBVZRUZMOHQE-NKWVEPMBSA-N 132.178 1.507 0 30 ADAC CCOC(=N)C(=N)OCC 110509087 ASBYNUPWDRZDBR-UHFFFAOYSA-N 144.174 1.014 0 30 ADAC CC1(N)CCC2(CC1)OCCO2 148329347 RTNWEIURRWNLEA-UHFFFAOYSA-N 171.240 1.021 0 30 ADAC CC[C@H](N)C1(O)Cc2ccccc2C1 2020006 QTZFSVVIXMRRLW-NSHDSACASA-N 191.274 1.254 0 30 ADAC in-man CCCC12COC(C)(OC1)OC2 3643607 SZDWHGKHKHROPG-UHFFFAOYSA-N 172.224 1.524 0 30 ADAC C=C/C=C/C(=O)OCC 5324772 MOJNQUDSDVIYEO-AATRIKPKSA-N 126.155 1.292 0 30 ADAC C[C@H]1CN2CCC1CC2 6037854 MWBULQNPGVGHKO-ZETCQYMHSA-N 125.215 1.348 0 30 ADAC N[C@H]1CCc2cnccc21 25920369 YNLBESQCEDPLSW-QMMMGPOBSA-N 134.182 1.028 0 30 ADAC Cc1ccc(N2CCC[C@H]2CN)cc1 33893004 DTBPBACTPMYTTQ-LBPRGKRZSA-N 190.290 1.923 0 30 ADAC CC(=O)c1cccc(O)c1CO 39071874 ADMKTAYMNAFZAW-UHFFFAOYSA-N 166.176 1.087 0 30 ADAC CC(C)N1CCC2(CCNCC2)C1 62951118 SRGADFWCQXEQKW-UHFFFAOYSA-N 182.311 1.470 0 30 ADAC in-vitro O=C(O)COc1ccsc1Cl 75581081 TZSMJOZFXRWVQL-UHFFFAOYSA-N 192.623 1.865 0 30 ADAC in-vitro Fc1ccc(NC2CNC2)cc1 83119824 BJUIFRGOYCPWPT-UHFFFAOYSA-N 166.199 1.209 0 30 ADAC OC[C@H]1NCCc2cc(Cl)ccc21 83300793 LGGVOQIFMZMCFS-SNVBAGLBSA-N 197.665 1.519 0 30 ADAC N[C@@H](CCO)C1CCCCCC1 84328868 MTVLOLXXZRGNMB-JTQLQIEISA-N 171.284 1.667 0 30 ADAC CP(C)(=O)c1cccc(O)c1 139875875 OWXLRRUSCZTSCJ-UHFFFAOYSA-N 170.148 1.640 0 30 ADAC C1COC[C@@H](OC[C@H]2CCCO2)C1 206547779 BVWNCQLYAXWONP-VHSXEESVSA-N 186.251 1.361 0 30 ADAC Cc1ccc2c(c1)NNc1nncn1-2 133542 VHNUFKOWTNSFLG-UHFFFAOYSA-N 187.206 1.328 0 30 ADAC C[C@@H]1C[C@@H](C(=O)OC(C)(C)C)CCN1 2525341 HFBOJERZOWTWDR-BDAKNGLRSA-N 199.294 1.716 0 30 ADAC C[C@@H]1CCCC(C)(C)O[C@@H]1CO 6030807 NRHSOPLJFZHMIN-RKDXNWHRSA-N 172.268 1.963 0 30 ADAC OCCCc1ccc(CCCO)o1 21987537 ALFOIJKNJMEHML-UHFFFAOYSA-N 184.235 1.129 0 30 ADAC CCCn1ccnc1C(C)=O 69032184 NNDJCALZBQRNKG-UHFFFAOYSA-N 152.197 1.496 0 30 ADAC C[C@@H](N)c1cccc(-n2cncn2)c1 72266536 YORJPTCHURTTBO-MRVPVSSYSA-N 188.234 1.287 0 30 ADAC in-vitro CNc1cc(Br)ncn1 95709452 MSLBFVKLHLPWDU-UHFFFAOYSA-N 188.028 1.281 0 30 ADAC CC(=O)[C@@H]1C=C[C@@H](F)C(O)=C1 100220526 ZKCBDSPRXFFKMJ-RNFRBKRXSA-N 156.156 1.541 0 30 ADAC CCN1CCC[C@H]2NCCC[C@@H]21 209173319 VBTYXHPIMMRWPZ-ZJUUUORDSA-N 168.284 1.223 0 30 ADAC c1cnc2c(c1)CNC[C@@H]1CCCN21 584880284 XHLZWHZPUMPINL-JTQLQIEISA-N 189.262 1.154 0 30 ADAC in-vitro N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(F)(F)F 606302221 BBMFHKQNUYFGNC-VWDOSNQTSA-N 179.185 1.922 0 30 ADAC C[C@H]1CC2CCN1CC2 6037410 VDWODSPSMJMZQI-ZETCQYMHSA-N 125.215 1.491 0 30 ADAC OCC1CCN(CC2CC2)CC1 34115502 RUCXXVCPTHJZLK-UHFFFAOYSA-N 169.268 1.101 0 30 ADAC CCOC(=O)C(=O)CCC(C)C 35822588 HQYINUTZTGDUOC-UHFFFAOYSA-N 172.224 1.555 0 30 ADAC CC(C)(CN)C1(O)CCCCC1 85898241 YTBMANTZYRCLIJ-UHFFFAOYSA-N 171.284 1.667 0 30 ADAC Cc1ccc(C)c(CN)n1 95761048 YBQLVYCNSLQITM-UHFFFAOYSA-N 136.198 1.157 0 30 ADAC Nc1nccc(F)c1Cl 95768573 HPJSYKLDUQRMFG-UHFFFAOYSA-N 146.552 1.456 0 30 ADAC COC(=O)[C@@H](C)c1nccs1 96584413 MLOXXMLFLNTMAL-YFKPBYRVSA-N 171.221 1.420 0 30 ADAC O=C(O)c1ccccc1CF 107280437 ODZRWXLKQLEWTR-UHFFFAOYSA-N 154.140 1.854 0 30 ADAC O=C1CC(=O)C2(CCCCCC2)N1 115269065 AZEBNQYUSVSTOS-UHFFFAOYSA-N 181.235 1.168 0 30 ADAC O=C(O)[C@H]1Cc2ccc(Cl)nc2C1 145993099 SPGXGBUTWOUFLF-LURJTMIESA-N 197.621 1.534 0 30 ADAC N[C@@H]1CCc2cscc2C1 257353425 RBFUMHSCWXXNRO-MRVPVSSYSA-N 153.250 1.564 0 30 ADAC N[C@@H](CCO)C1CCC(F)(F)CC1 885617490 UIMWYJWHKWCASR-QMMMGPOBSA-N 193.237 1.522 0 30 ADAC C[C@H]1COc2c[nH]cc2O1 18560125 IZAOUDBXDLCHHQ-YFKPBYRVSA-N 139.154 1.174 0 30 ADAC COC(=O)[C@H](O)CCC(C)(C)C 84379132 PLSMJQZHVGPMOP-SSDOTTSWSA-N 174.240 1.347 0 30 ADAC in-vitro CCC[C@@H](N)C(F)F 87687370 YLPRIGQADVMMMB-SCSAIBSYSA-N 123.146 1.379 0 30 ADAC CCc1ccc(N)cc1O 88189471 SZNMBMXMWVVCOE-UHFFFAOYSA-N 137.182 1.537 0 30 ADAC COC(=O)c1scnc1C1CC1 88611659 XOFBJAZLXZDHLG-UHFFFAOYSA-N 183.232 1.807 0 30 ADAC O=C(c1cn[nH]c1)C1CC1 107323889 CDYLFBHPKHONDL-UHFFFAOYSA-N 136.154 1.002 0 30 ADAC Cc1cccc(C[C@@H](C)N)c1 6071580 KCTJOEASAHXBBW-SECBINFHSA-N 149.237 1.885 0 30 ADAC Nc1cccc(F)c1S 39168075 YVJJLJAUJVHNCI-UHFFFAOYSA-N 143.186 1.697 0 30 ADAC in-vitro C[C@H](O)[C@@H](N)c1ccccc1F 41168223 DWXYPVJJOLRWQJ-IMTBSYHQSA-N 169.199 1.206 0 30 ADAC N[C@@H]1CC[C@H]1c1nccs1 45823658 XUEABXITWAMPKU-PHDIDXHHSA-N 154.238 1.348 0 30 ADAC CN[C@@H](C)C1CCOCC1 68957287 YWKIKODIKJBCFH-ZETCQYMHSA-N 143.230 1.021 0 30 ADAC NC[C@@H]1CCC[C@H]1C(F)F 82163055 MDPFZCHMICQPOC-NTSWFWBYSA-N 149.184 1.627 0 30 ADAC c1nc([C@H]2CCCCN2)c[nH]1 82841116 RMBMDCBMKPCLIK-SSDOTTSWSA-N 151.213 1.224 0 30 ADAC c1ccc(-n2ncc3c2CNCC3)cc1 95705173 CLJFBQFORGCVGB-UHFFFAOYSA-N 199.257 1.518 0 30 ADAC COC1=NCCOc2ccc(F)cc21 95755984 LQVAQDGEGQXNER-UHFFFAOYSA-N 195.193 1.611 0 30 ADAC N#[N+]Cc1ccc(C(=O)O)cc1 141162967 UZSPOXNQYVVOTA-UHFFFAOYSA-O 163.156 1.738 0 30 ADAC NC(=O)N1CCC2(CCCCC2)C1 306236466 LBWRBZBBEWSVOG-UHFFFAOYSA-N 182.267 1.721 0 30 ADAC O=C(O)[C@@H]1CCC[C@H](C2CC2)O1 307246341 XSXHYWGHIZYMJF-SFYZADRCSA-N 170.208 1.419 0 30 ADAC CCCCC[C@@H](CC(=O)O)C(=O)O 2566471 FNZSVEHJZREFPF-ZETCQYMHSA-N 188.223 1.742 0 30 ADAC endogenous,in-man CC(=O)N1CCCCCCC1 20495652 TZFKYUXRORVYQV-UHFFFAOYSA-N 155.241 1.799 0 30 ADAC O=C(c1ncc[nH]1)C(F)(F)F 32249719 WSUYAJLYJNJPES-UHFFFAOYSA-N 164.086 1.155 0 30 ADAC CC(C)(C)[C@@H]1CC[C@H](CO)O1 34307220 XCZCIXDNRKZCJP-SFYZADRCSA-N 158.241 1.572 0 30 ADAC CC(=O)CCCCN(C)C 34566737 QEWONZQIQAAOGH-UHFFFAOYSA-N 143.230 1.307 0 30 ADAC in-vitro CCC1=CCCC(=O)N1 39095793 AZUUWKQLSOZTKE-UHFFFAOYSA-N 125.171 1.190 0 30 ADAC CCC(=O)C1CSC1 82836694 KIUJWLXHYSUVKZ-UHFFFAOYSA-N 130.212 1.329 0 30 ADAC CC(C)O[C@H]1CC(=O)C1(C)C 85504900 WINWDRSVZGUFHT-QMMMGPOBSA-N 156.225 1.779 0 30 ADAC in-vitro CCN(CC)CSC 198019913 OFKMJTXGZQSFBT-UHFFFAOYSA-N 133.260 1.649 0 30 ADAC O=C(O)c1ncn2c(Cl)cncc12 211566727 UERJDVUXXHJTIT-UHFFFAOYSA-N 197.581 1.081 0 30 ADAC CC1(C)CN[C@@H]1c1ccncc1 218689753 OVCUSDDNWFWDER-SECBINFHSA-N 162.236 1.752 0 30 ADAC in-vitro O=C(CCO)C[C@@H]1C[C@H]2C=C[C@H]1C2 256078718 IOURLUJNIODGHH-GUBZILKMSA-N 180.247 1.540 0 30 ADAC Cc1nc(O)cnc1Br 306837126 VBVREYOKQDQSHU-UHFFFAOYSA-N 189.012 1.253 0 30 ADAC C[C@@H]1C[C@H](CC(=O)O)[C@@H](C)O1 307713395 BOZSGCWRJBXJKP-FSDSQADBSA-N 158.197 1.275 0 30 ADAC CC(C)Oc1ncnc2[nH]cnc12 391707 NXBUZBZGNABKHN-UHFFFAOYSA-N 178.195 1.140 0 30 ADAC O[C@H]1CCCC[C@]12CCCNC2 899048 POCJOGNVFHPZNS-VHSXEESVSA-N 169.268 1.291 0 30 ADAC CC(C)[C@](C)(O)[C@H](O)c1ccco1 32183018 YJQVIFLHJBEYBL-ZJUUUORDSA-N 184.235 1.720 0 30 ADAC Cn1cc([C@H](N)c2ccccc2)cn1 34957654 NYHWTLWTRNKUJD-LLVKDONJSA-N 187.246 1.468 0 30 ADAC in-vitro CC(=O)[C@H](C)[C@@]1(C)O[C@H]1C 39069144 RTRPGPMBWPAZTF-APQOSEDMSA-N 142.198 1.389 0 30 ADAC C[C@H]1CN(c2ccccn2)C[C@@H](C)N1 39115458 BUEOWUQWTBKNCT-AOOOYVTPSA-N 191.278 1.268 0 30 ADAC Cc1cnc2cnccc2n1 39117967 DJFZOUYWPTXXRP-UHFFFAOYSA-N 145.165 1.333 0 30 ADAC CC(=O)NCCSc1ccncc1 39123084 TUBRJORYDSWYHB-UHFFFAOYSA-N 196.275 1.310 0 30 ADAC COC(=O)N1C=C(C)[C@H]2C=C(C)[C@@H]21 39139095 QGNSSYLCRORADW-BDAKNGLRSA-N 179.219 1.917 0 30 ADAC Cc1cncc([C@H]2CCNC2)c1 82850573 CHIVLCXQRUOOEV-VIFPVBQESA-N 162.236 1.467 0 30 ADAC NCCc1ncc(Cl)cc1F 86712174 PWPDTFALPSBRKU-UHFFFAOYSA-N 174.606 1.375 0 30 ADAC C[C@@]1(CO)C[C@]1(F)Cl 238494523 BBPYRAIMVSRRHS-CRCLSJGQSA-N 138.569 1.293 0 30 ADAC OCc1ncccc1OC(F)(F)F 238667450 QGQXFVRVIIQLDN-UHFFFAOYSA-N 193.124 1.473 0 30 ADAC C[C@@H]1Cc2cccc(CN)c2N1 258086511 NDCXMSCNAAAHFZ-SSDOTTSWSA-N 162.236 1.502 0 30 ADAC C1CCC(C[C@H]2CCN2)C1 306752687 OFEACPPHQZQGQI-SECBINFHSA-N 139.242 1.929 0 30 ADAC C[C@@H]1CC(=O)C1(C)C 2039554 XCNUTNIUANPMKW-RXMQYKEDSA-N 112.172 1.622 0 30 ADAC Cc1ccccc1CNCCCO 20187767 PIUVTVCFBOKFET-UHFFFAOYSA-N 179.263 1.467 0 30 ADAC Nc1ccc(CN2CCCC2)cn1 50792160 HYMKMGCFRHGKLN-UHFFFAOYSA-N 177.251 1.260 0 30 ADAC in-vitro Cc1ccc([C@@H]2CCNC2)nc1 82850583 XABNCUHXJJNVFC-SECBINFHSA-N 162.236 1.467 0 30 ADAC NCc1cc(Br)sn1 84312058 PXLALXUHRBYFEA-UHFFFAOYSA-N 193.069 1.364 0 30 ADAC CN1CCC(=O)C12CCCC2 84326982 LXUGPSVRMXCOQJ-UHFFFAOYSA-N 153.225 1.204 0 30 ADAC CCOC(=O)[C@@H]1N=C1c1ccccc1 96328389 SEEMGHDWHNCWKZ-SNVBAGLBSA-N 189.214 1.421 0 30 ADAC CN(C(=O)OC(C)(C)C)C(N)=S 112924848 QESITEUURFTXRV-UHFFFAOYSA-N 190.268 1.097 0 30 ADAC CN(C)CCCCCCCCN 113891016 KJHGVXJHOBEHIH-UHFFFAOYSA-N 172.316 1.847 0 30 ADAC CSC[C@@]1(C)CCNC1 575479633 PCUWMMDOKZIMBP-ZETCQYMHSA-N 145.271 1.349 0 30 ADAC c1cc2c(c3c1CCCN3)CCO2 575484147 XCMQDSHMYKVWIW-UHFFFAOYSA-N 175.231 1.980 0 30 ADAC O=C(O)c1ncn2c1CCCCC2 723605953 AALRKRHPXIXTCF-UHFFFAOYSA-N 180.207 1.308 0 30 ADAC CCC[C@H](C)OC(N)=O 2034850 HZMVPSHLMIQQNX-YFKPBYRVSA-N 131.175 1.270 0 30 ADAC Sc1ccnc(Cl)n1 39053245 VWKVTWGTAQAXRC-UHFFFAOYSA-N 146.602 1.419 0 30 ADAC CN1CCN[C@H](C2CCCCC2)C1 82875425 VPEGYEFVYDSVPG-NSHDSACASA-N 182.311 1.470 0 30 ADAC C[C@@H](CC(=N)N)C(F)(F)F 84328672 VKNJGCFEWRMDNM-VKHMYHEASA-N 154.135 1.511 0 30 ADAC N[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@@H]([C@H]14)[C@@H]2[C@@H]35 238855083 QJVKRKOJYPDHKU-PVILEYKJSA-N 161.248 1.092 0 30 ADAC in-vitro CCN1CCC[C@@H]2NCCC[C@H]21 306430283 VBTYXHPIMMRWPZ-VHSXEESVSA-N 168.284 1.223 0 30 ADAC CC1(C)C[C@H](CC(=O)O)CO1 307502219 NVIHNQJHHGYJQU-LURJTMIESA-N 158.197 1.276 0 30 ADAC CC[C@H](CO)N(CC)CC 34185098 HZDMXYFSFGUCNO-MRVPVSSYSA-N 145.246 1.099 0 30 ADAC in-vitro Cc1ccc(C(=O)O)c2[nH]cnc12 36458970 ITRPGAZEZJLAIX-UHFFFAOYSA-N 176.175 1.570 0 30 ADAC COC(CC(=O)C(C)(C)C)OC 39221716 DZNUWPMZNOEILD-UHFFFAOYSA-N 174.240 1.611 0 30 ADAC in-vitro CNC(=N)SCC(F)(F)F 74942197 XYQSVYXNDLWBEF-UHFFFAOYSA-N 172.175 1.436 0 30 ADAC CC(C)(C)c1ocnc1CN 82631986 UGKPMUHNYJGEEV-UHFFFAOYSA-N 154.213 1.431 0 30 ADAC OC[C@@H]1C[C@H]1c1ccsc1 88158060 SWPRYIDABUXSIR-YUMQZZPRSA-N 154.234 1.844 0 30 ADAC CCc1csc(F)n1 238326402 RRIPFNJTUWTKQM-UHFFFAOYSA-N 131.175 1.845 0 30 ADAC C[C@@H]1CCN[C@H]([C@@H]2CC[C@@H](C)O2)C1 238850662 CKEHXIUOLOMRFM-ZNSHCXBVSA-N 183.295 1.942 0 30 ADAC Nc1cccn([C@H]2CCSC2)c1=O 725249544 YDDQQCDKHGWOKC-ZETCQYMHSA-N 196.275 1.109 0 30 ADAC COCC=C(C)C 1765828 MVQDNWRPFWUJRQ-UHFFFAOYSA-N 100.161 1.599 0 30 ADAC C[C@H](C(=O)O)n1cc2ccccc2n1 6035958 RXUSAGANKMHYPS-SSDOTTSWSA-N 190.202 1.682 0 30 ADAC C[C@H](OC=O)c1ccccc1 6437474 RUDZCBJWUDOPTP-QMMMGPOBSA-N 150.177 1.921 0 30 ADAC endogenous,in-man CC1=CC[C@H](CO)C1 34260255 JDLGFUQUOIIUDC-ZETCQYMHSA-N 112.172 1.335 0 30 ADAC CC(C)[C@]1(CC=O)C[C@@H]1C(=O)O 39104451 BTVULRXHOVTDCU-APPZFPTMSA-N 170.208 1.322 0 30 ADAC NCc1cnc2ccccc2c1N 50423047 ZNQQEOBBGCHKCL-UHFFFAOYSA-N 173.219 1.276 0 30 ADAC C[C@@H]1CCC[C@H](N)CC1 60311026 SFEOFFIWPWOBFJ-SFYZADRCSA-N 127.231 1.914 0 30 ADAC in-vitro CO[C@@]1(CN)CCC(C)(C)C1 87773842 GZMVOVLQRWYJAY-VIFPVBQESA-N 157.257 1.540 0 30 ADAC CC[C@]1(C)CCC(=O)O1 141756588 MJFDQFVZHVJKFU-SSDOTTSWSA-N 128.171 1.492 0 30 ADAC O=C(O)C(F)(F)c1cncs1 575510585 HAIYJJBYSVUWCZ-UHFFFAOYSA-N 179.147 1.320 0 30 ADAC O=C(O)C[C@@H]1CC2(CC2)CO1 721846854 MMEMKVLGQSPSEN-ZCFIWIBFSA-N 156.181 1.030 0 30 ADAC CO[C@H]1OCCC1(Cl)Cl 2512405 JDAJBLSKPJKCFU-BYPYZUCNSA-N 171.023 1.553 0 30 ADAC Oc1ccc2c(c1)CC[C@@H]2O 33506383 XCJWKDZITVFRQJ-VIFPVBQESA-N 150.177 1.372 0 30 ADAC C[C@]1(C(=O)O)C[C@@]1(F)Cl 34348297 SNBFEECZTLYGBU-UHNVWZDZSA-N 152.552 1.386 0 30 ADAC in-vitro Cc1cnc([C@H]2CCCC[C@@H]2N)[nH]1 39132684 VZSSPULJIRREIU-IUCAKERBSA-N 179.267 1.703 0 30 ADAC CN1CCCN[C@H](c2ccccc2)C1 62567529 WXGAOXOYHDIOCF-LBPRGKRZSA-N 190.290 1.653 0 30 ADAC CNCC[C@H](O)C(C)(C)C 83962329 LPILLGPESXNRKF-ZETCQYMHSA-N 145.246 1.003 0 30 ADAC NN1CCC(C(F)(F)F)CC1 87100924 KJRMCAKVXUCFRC-UHFFFAOYSA-N 168.162 1.134 0 30 ADAC COC(=O)c1c(C(C)(C)C)noc1N 95756273 SKYQSWWRHSRHBJ-UHFFFAOYSA-N 198.222 1.341 0 30 ADAC COC(=O)c1ccc(C=O)c(C=O)c1 98095332 CUFYRVCCQQFKFF-UHFFFAOYSA-N 192.170 1.098 0 30 ADAC in-vitro CC1(C)CN[C@@H]1[C@H]1CCCO1 238853276 IWMVINFJTHUWCN-HTQZYQBOSA-N 155.241 1.163 0 30 ADAC in-vitro C[C@@H]1C[C@@H]1CCCCN 705271828 YEBRZXZMOCCDMT-SFYZADRCSA-N 127.231 1.771 0 30 ADAC CN1C[C@H]2CC[C@@H]1C2 1609654 LLAMAEIOZLEXMF-NKWVEPMBSA-N 111.188 1.101 0 30 ADAC Cc1cc(O)ccc1[S@](C)=O 5362230 YFQBELWMXKXATM-LLVKDONJSA-N 170.233 1.438 0 30 ADAC Cc1ccc([C@@H]2OC[C@H](CO)O2)cc1 6071082 DPJJKJUHERNDSZ-WDEREUQCSA-N 194.230 1.401 0 30 ADAC endogenous,in-man CC(=O)CCO[C@H]1CCCCO1 8689787 DOWUFEFCJOTYEL-VIFPVBQESA-N 172.224 1.509 0 30 ADAC in-vitro O[C@H]1C=C(Br)CC1 21994683 GGHCCUASGPOKOK-RXMQYKEDSA-N 163.014 1.420 0 30 ADAC COC(=O)c1cc2c(C)n[nH]c2s1 28564886 MWEIZALZQKSIDX-UHFFFAOYSA-N 196.231 1.719 0 30 ADAC CC(C)CO[C@H]1CCCC[C@H]1O 33637731 QYNMQOJKJIUWRX-ZJUUUORDSA-N 172.268 1.963 0 30 ADAC COC=C1CCOCC1 34193476 ANDWZAKFRDMSAF-UHFFFAOYSA-N 128.171 1.327 0 30 ADAC C1CN[C@H](c2noc(C3CC3)n2)C1 70947235 UGFFSFDBYPZUBX-ZETCQYMHSA-N 179.223 1.372 0 30 ADAC CC[C@](C)(N)c1ncccn1 70948719 KKPXUKAGICIJBH-QMMMGPOBSA-N 151.213 1.061 0 30 ADAC CCOC(=O)[C@@H]1CCCN=C1OC 100242415 JPWJEOUKKIECBE-SSDOTTSWSA-N 185.223 1.004 0 30 ADAC COC(=O)CCc1cnccc1OC 260679805 XBCKTXGWOCBVMH-UHFFFAOYSA-N 195.218 1.196 0 30 ADAC CO[C@H]1CCCC[C@H]1N(C)C(C)=O 8306926 QZYGBDMXRSXRAB-ZJUUUORDSA-N 185.267 1.422 0 30 ADAC Fc1ccccc1OCCNC1CC1 20361136 XOAYEXNQDBGFJT-UHFFFAOYSA-N 195.237 1.957 0 30 ADAC CC(=O)c1scc(C)c1N 39070147 PPPMFZZHEWNCEC-UHFFFAOYSA-N 155.222 1.841 0 30 ADAC COC(=O)N1C=C[C@H]2C=C[C@@H]21 39087632 YTPSITFSNHPMLS-RQJHMYQMSA-N 151.165 1.137 0 30 ADAC Nc1cc(F)c(F)c(F)c1O 39089033 VEPKZQHPDWUTBU-UHFFFAOYSA-N 163.098 1.392 0 30 ADAC COC(=O)[C@]1(F)CCCCC1=O 39128357 RTUMZQUWNLXPOW-QMMMGPOBSA-N 174.171 1.011 0 30 ADAC N[C@H](C[C@@H]1CCCO1)C(F)(F)F 82717305 QOINFZXOMMMZBQ-NTSWFWBYSA-N 183.173 1.445 0 30 ADAC Cc1cc(Cl)nc(CN)c1 95763790 RHXMIQKZRKPKKA-UHFFFAOYSA-N 156.616 1.502 0 30 ADAC in-vitro CC[C@H](C)c1cncc(OC)n1 104367829 CRSGGIZVNCNYRT-ZETCQYMHSA-N 166.224 1.999 0 30 ADAC Nc1cccc(C2COC2)c1 149234160 XNLQADAFMDCAAK-UHFFFAOYSA-N 149.193 1.383 0 30 ADAC CCC[C@H](O)[C@@H]1CCCC[C@H]1O 251352501 QWTGFHHCNFIYOC-LPEHRKFASA-N 172.268 1.699 0 30 ADAC CN1C[C@H]2[C@H]3CC[C@@H](C1)[C@@H]32 263589580 NGRFQLAXUCEPJX-KZVJFYERSA-N 137.226 1.204 0 30 ADAC O=C1CC[C@]23OCC[C@H]2C[C@H]13 307036024 NZTKOLVMRCJMCC-OOZYFLPDSA-N 152.193 1.145 0 30 ADAC Fc1ccc2c(n1)OCC2 18532309 ZKZBOAZBOXKZGC-UHFFFAOYSA-N 139.129 1.156 0 30 ADAC CC(C)c1nsc(=O)o1 34549313 BAPYTKHEAGEYKI-UHFFFAOYSA-N 145.183 1.220 0 30 ADAC in-vitro CSc1nc(C)c(C)nc1N 39113686 RYLXDDFGYUPUIO-UHFFFAOYSA-N 169.253 1.398 0 30 ADAC N[C@@H]1CCCN(c2ccccc2F)C1 52887810 VMHIFSCPQPEEDU-SECBINFHSA-N 194.253 1.753 0 30 ADAC in-vitro C=Cc1[nH]c2ccccc2[n+]1[O-] 100101652 GFCBMNQMXJISRH-UHFFFAOYSA-N 160.176 1.444 0 30 ADAC O=C1CCOCC12CCC2 107396496 FSHFLWMQAYBKHR-UHFFFAOYSA-N 140.182 1.146 0 30 ADAC CC1(c2ccc(N)cc2)OCCO1 107769014 WSAMNDBLMQFDFE-UHFFFAOYSA-N 179.219 1.488 0 30 ADAC O=C(O)c1ncn2cccc(F)c12 238712227 WNVNKFTUVMPALK-UHFFFAOYSA-N 180.138 1.172 0 30 ADAC Nc1nc(Cl)cc(C(F)F)n1 257831387 JPSNGGDHCRZZPX-UHFFFAOYSA-N 179.557 1.650 0 30 ADAC OCc1ncc(C2CC2)o1 257866850 AADZAEMPXNITJL-UHFFFAOYSA-N 139.154 1.044 0 30 ADAC CC1(C)[C@@H](C2CCOCC2)[C@H]1C(=O)O 300800026 AGSCBEZWZFJUAP-IUCAKERBSA-N 198.262 1.770 0 30 ADAC C[C@@H]1[C@@H](C(N)=O)CCC[C@H]1C 306314459 YLLLBPDHWVMPKE-CSMHCCOUSA-N 155.241 1.544 0 30 ADAC Fc1ccc(S)c(F)n1 306639289 NXCDXDGPQXLMLH-UHFFFAOYSA-N 147.149 1.649 0 30 ADAC NC[C@@H](O)C1CCCCCCC1 3870795 NUOYMOJXFODLFN-SNVBAGLBSA-N 171.284 1.667 0 30 ADAC CCO[C@H](C)CCC(=O)O 50954916 JCXYONVULBEKRJ-ZCFIWIBFSA-N 146.186 1.276 0 30 ADAC CC(C)c1cnc(C(=O)O)cn1 74338362 HXTUBHBSQCYMBO-UHFFFAOYSA-N 166.180 1.298 0 30 ADAC Cc1nc(C)c(N)c(C)c1C 115666314 NVPXOBJSAHPEMK-UHFFFAOYSA-N 150.225 1.897 0 30 ADAC O=C1CC[C@]23OCC[C@H]2C[C@@H]13 238615122 NZTKOLVMRCJMCC-ZKWXMUAHSA-N 152.193 1.145 0 30 ADAC CC1(C)CN(c2ccccc2)CN1 1998394 YWGWWSMYYQYOQE-UHFFFAOYSA-N 176.263 1.832 0 30 ADAC CC(C)(CO)COC(C)(C)C 17438589 MCHWFMFPTINSFD-UHFFFAOYSA-N 160.257 1.820 0 30 ADAC Cc1nc(C(=S)S)c(C)[nH]1 33607798 IYGWFIIGWCNJAR-UHFFFAOYSA-N 172.278 1.632 0 30 ADAC CC(C)(C)O[C@@H]1CCCNC1 39017342 RSMXSKJUTTWWLA-MRVPVSSYSA-N 157.257 1.554 0 30 ADAC Nc1cc2ccccc2nc1C=O 39251459 LLLGEVHAUSKEGA-UHFFFAOYSA-N 172.187 1.630 0 30 ADAC C1=CN2Cc3cc1c(cn3)C2 100185905 PGYBVPFLZCFINE-UHFFFAOYSA-N 144.177 1.382 0 30 ADAC COc1cc(N)c(C)cc1C 136256544 NBSCXIYYCHVKDV-UHFFFAOYSA-N 151.209 1.894 0 30 ADAC in-vitro COC(OC)c1ccccc1CN 214270196 AYXKLUMFSAEIGU-UHFFFAOYSA-N 181.235 1.437 0 30 ADAC OC[C@@H]1CCNC[C@@H]1c1ccccc1 221051418 ZCHBWGAXWDCMCW-NWDGAFQWSA-N 191.274 1.372 0 30 ADAC COc1ccc(CN)nc1C(F)F 238391641 FGCNVXAWRMXBOX-UHFFFAOYSA-N 188.177 1.487 0 30 ADAC Cc1ccc([C@H]2OC[C@@H](CO)O2)cc1 6071115 DPJJKJUHERNDSZ-MNOVXSKESA-N 194.230 1.401 0 30 ADAC endogenous,in-man N[C@H](CF)c1ccccc1F 20285900 VWIAOZWPEBAVMJ-MRVPVSSYSA-N 157.163 1.795 0 30 ADAC C[C@@H]1C(=O)Cc2ccccc21 32168262 XVFJKYPFHFHIOV-ZETCQYMHSA-N 146.189 1.915 0 30 ADAC in-vitro COC(=O)[C@H]1C=C1C(C)C 39087248 POIPGOGZLPGANW-ZETCQYMHSA-N 140.182 1.372 0 30 ADAC CN(C)CCOC(=O)C1CCCC1 39112065 BXUCFHAAEDRODX-UHFFFAOYSA-N 185.267 1.281 0 30 ADAC C[C@H](c1ccccc1)[C@@H](O)CN 41046472 XJOFUFBSSUXTFV-SCZZXKLOSA-N 165.236 1.110 0 30 ADAC N[C@@H]1C[C@@H]1c1nc2ccccc2[nH]1 45820863 WVDLMLSTLLGENJ-NKWVEPMBSA-N 173.219 1.378 0 30 ADAC O=C1CC[C@H]2C=C[C@@H]12 136159486 ZDHGLERNTORPEA-PHDIDXHHSA-N 108.140 1.152 0 30 ADAC COc1ccc(C(=O)O)c(F)c1N 213171230 UTDWRGRDBYVCIF-UHFFFAOYSA-N 185.154 1.115 0 30 ADAC CCOC(=O)[C@]12CCC[C@H]1NCC2 238289266 WDLSWCNLANLMAT-SCZZXKLOSA-N 183.251 1.082 0 30 ADAC CCc1cc(C(=O)O)n(C2CC2)n1 238305175 UUWPSJURYOGEIV-UHFFFAOYSA-N 180.207 1.479 0 30 ADAC COc1cc([C@@H](C)N)cc(C)n1 306585067 SFWBCDYYBVUJPC-SSDOTTSWSA-N 166.224 1.418 0 30 ADAC C[C@]1(C(F)F)C[C@H]1C(=O)O 575534021 MNXQTVZTEQQCRH-DZSWIPIPSA-N 150.124 1.362 0 30 ADAC O=C(O)C[C@@H]1CC[C@@H](C(F)(F)F)O1 642835702 ITFXWGRSNFEWHS-WHFBIAKZSA-N 198.140 1.571 0 30 ADAC O[C@H]1CC[C@@H]1C1CCC1 704054245 WVKAZOCZPOTQSY-SFYZADRCSA-N 126.199 1.557 0 30 ADAC OCC1[C@@H]2CCC[C@@H]12 1767687 WYAHVDWWLAYJOA-PHDIDXHHSA-N 112.172 1.025 0 30 ADAC CCC(CC)C(=O)N1CC1 2032121 ZVPHBEPSDRLUDW-UHFFFAOYSA-N 141.214 1.265 0 30 ADAC C/C(=C\c1coc(C)n1)CO 2507136 GJJQUKGVWVCDSC-ZZXKWVIFSA-N 153.181 1.379 0 30 ADAC C[C@@H]1CCOC(=O)CC1 13508118 VNXMFQWTDCWMDQ-LURJTMIESA-N 128.171 1.350 0 30 ADAC CCCNc1ccncc1N 19755354 JTVNCMHVHRQVPO-UHFFFAOYSA-N 151.213 1.486 0 30 ADAC COc1ccc(Cn2ccnc2)cc1 32145671 HRFKGGMFSTZFSH-UHFFFAOYSA-N 188.230 1.940 0 30 ADAC Nc1ccc2nccc(N)c2c1 32198115 IKWVYRACZMFUHI-UHFFFAOYSA-N 159.192 1.399 0 30 ADAC O=C(O)CCCCCCn1ccnc1 38337191 KZUXSHYAXPMDNJ-UHFFFAOYSA-N 196.250 1.918 0 30 ADAC Cc1nccc(NCC(C)C)n1 54935627 QGRVTBIUOCPKFE-UHFFFAOYSA-N 165.240 1.853 0 30 ADAC CC(C)c1nnc(Cl)o1 71495354 NJQDEQNMPBIPEW-UHFFFAOYSA-N 146.577 1.846 0 30 ADAC Nc1ccc(C(=O)O)nc1Cl 79048148 RKEZFQHVYFATDB-UHFFFAOYSA-N 172.571 1.015 0 30 ADAC in-vitro C1CNC[C@H](C2CCOCC2)C1 82401259 XZSBNFBGNDGGOL-SNVBAGLBSA-N 169.268 1.413 0 30 ADAC Cc1cccc([C@@H]2CCNC2)n1 82404752 ILHRQFYTUQOQLS-SECBINFHSA-N 162.236 1.467 0 30 ADAC NCCc1c[nH]c2ncc(Cl)cc12 82908399 SIWBAYOSUZHKQX-UHFFFAOYSA-N 195.653 1.718 0 30 ADAC in-vitro CCOC(C)(OCC)c1nnco1 97048987 CEQOEBLUKSBPND-UHFFFAOYSA-N 186.211 1.315 0 30 ADAC in-vitro FC1(c2cccnc2)CCNCC1 107127491 MXNODKZXBKGGGT-UHFFFAOYSA-N 180.226 1.630 0 30 ADAC NCCC1CC(C(F)F)C1 219201499 XYQUBRZAENETHP-UHFFFAOYSA-N 149.184 1.627 0 30 ADAC O=c1ccc2cc(O)cc(O)c2o1 223560279 PDPMKNTXNMBIPY-UHFFFAOYSA-N 178.143 1.204 0 30 ADAC CC1(C)C(=N)N=C(N)C1(C)C 223723412 MBUPBRWWIPEVRJ-UHFFFAOYSA-N 153.229 1.387 0 30 ADAC Cc1cc(F)cc(C)c1C(N)=O 238527249 BGXIIPLHTGBXQE-UHFFFAOYSA-N 167.183 1.541 0 30 ADAC OC[C@@H]1C[C@H]2CCCC[C@H]2O1 238854992 QAKBGCPVNOIYAO-HRDYMLBCSA-N 156.225 1.326 0 30 ADAC CO[C@H]1CCCC[C@H]1OC 5998172 BSGBGTJQKZSUTQ-OCAPTIKFSA-N 144.214 1.590 0 30 ADAC COc1ccc2nocc2c1 6490761 KKPSHDAEPPMZDP-UHFFFAOYSA-N 149.149 1.836 0 30 ADAC OC/C=C/c1ccc2c(c1)OCCO2 34381469 UJDXCTIQYOIVMF-OWOJBTEDSA-N 192.214 1.463 0 30 ADAC CCC(C)(C)N[C@@H](C)C(=O)O 43625925 WBRIDAVUKDCTPN-LURJTMIESA-N 159.229 1.238 0 30 ADAC COC(=O)[C@@H]1CN[C@H]2CCCC[C@@H]2C1 107464376 PHEFKYSTLHCFSP-UTLUCORTSA-N 197.278 1.328 0 30 ADAC C[C@@H]1CCCC[C@H]1OB1OCCO1 195761103 VOLVWRZXEXIWFP-RKDXNWHRSA-N 184.044 1.613 0 30 ADAC COC1C(C)(C)C(=O)C1(C)C 238381358 BHALFEGPLBKGCD-UHFFFAOYSA-N 156.225 1.637 0 30 ADAC N[C@]1(C(=O)O)CCC[C@H]2CCCC[C@@H]21 5202739 OYOLNPDLMYVECC-WCABBAIRSA-N 197.278 1.759 0 30 ADAC C[C@@H]1CC(=O)OCC(C)(C)C1 6030660 OSKVFHONCZMKCM-SSDOTTSWSA-N 156.225 1.986 0 30 ADAC O=C1c2ccccc2CC[C@@H]1O 6476097 XDUUTEAXCHORFJ-VIFPVBQESA-N 162.188 1.176 0 30 ADAC NNCCCCc1ccccc1 20431059 RMZBTNCACRJLHK-UHFFFAOYSA-N 164.252 1.473 0 30 ADAC O[C@H]1CC=CO[C@@]12CCCCO2 34529367 ONXDQWOWICPGFW-IUCAKERBSA-N 170.208 1.178 0 30 ADAC O=C(CF)c1ccc2c(c1)OCO2 39054958 CHASNYJELCIVDW-UHFFFAOYSA-N 182.150 1.568 0 30 ADAC CCc1cc(C(C)=O)on1 39068928 NCDHZRLCHQUZRI-UHFFFAOYSA-N 139.154 1.440 0 30 ADAC Cc1cccc(C[C@H]2CNCCN2)c1 39115390 RBJVOJBOYPZNSW-LBPRGKRZSA-N 190.290 1.099 0 30 ADAC c1nc2scnc2o1 39134818 ZKRUQFIDYBXWOC-UHFFFAOYSA-N 126.140 1.284 0 30 ADAC NC[C@H](O)Cc1cccc(Cl)c1 41203346 OAVMFXCKGMAPQK-SECBINFHSA-N 185.654 1.202 0 30 ADAC N[C@H]1C[C@H]1c1nc2ccccc2[nH]1 45820856 WVDLMLSTLLGENJ-RQJHMYQMSA-N 173.219 1.378 0 30 ADAC FC(F)CO[C@@H]1CCCNC1 51787136 DIWGFUWJBXFWGX-ZCFIWIBFSA-N 165.183 1.020 0 30 ADAC CNC[C@@H](C)N(C)Cc1ccccc1 52417386 IPQISPMNHQKILX-LLVKDONJSA-N 192.306 1.726 0 30 ADAC Cc1cc(CCO)cs1 83452717 LQICZTCPTFVKIV-UHFFFAOYSA-N 142.223 1.591 0 30 ADAC Cc1cc(N)c(OC2CC2)cn1 95720970 UZSXIBPSTZVHJQ-UHFFFAOYSA-N 164.208 1.513 0 30 ADAC c1cn(Cc2ccc3nc[nH]c3c2)cn1 95922900 UTVZPKFPCZRDQY-UHFFFAOYSA-N 198.229 1.808 0 30 ADAC C[C@H]1CC[C@H]2[C@@H]1C21OCCO1 96341952 DYBNSQZAOGDQGH-BIIVOSGPSA-N 154.209 1.405 0 30 ADAC Cn1ccc(OC(F)F)n1 143641192 JABNNLRVQSAZBG-UHFFFAOYSA-N 148.112 1.022 0 30 ADAC Clc1ccnc2c1NCC2 220040617 VJOSZJWONGAIOR-UHFFFAOYSA-N 154.600 1.703 0 30 ADAC COC(=O)c1cc(NN)ccc1C 238370810 VDNPPVXSDKMVEL-UHFFFAOYSA-N 180.207 1.067 0 30 ADAC C[C@@H]1CNCC[C@@H](C(F)(F)F)O1 616582856 OPZMNTLJZPVLJS-RITPCOANSA-N 183.173 1.316 0 30 ADAC CC(C)CCCC(=O)C(=O)O 13547199 UKFYEQPRZKSNON-UHFFFAOYSA-N 158.197 1.466 0 30 ADAC in-vitro C[C@@H]1COc2c[nH]cc2O1 18560123 IZAOUDBXDLCHHQ-RXMQYKEDSA-N 139.154 1.174 0 30 ADAC CC(C)(C)OC[C@@H]1CCCNC1 34499514 APVWRNFIWIUWSZ-SECBINFHSA-N 171.284 1.801 0 30 ADAC CCN1c2ccccc2NC(=O)[C@H]1C 39115424 XHLMIHCVYBVFRN-MRVPVSSYSA-N 190.246 1.854 0 30 ADAC CC1(C)Oc2ccc(O)cc2C1=O 39437215 BPKUTXDHBQPQIM-UHFFFAOYSA-N 178.187 1.746 0 30 ADAC COc1ccccc1-c1c[nH]c(=O)[nH]1 42750038 ZVNBEOIRQYISLP-UHFFFAOYSA-N 190.202 1.379 0 30 ADAC CCCC(CCC)S(N)(=O)=O 50350233 DDISBAPURLOUNP-UHFFFAOYSA-N 179.285 1.244 0 30 ADAC CNCc1cc(Cl)c[nH]1 78210636 YAKGHXAOCKQIGY-UHFFFAOYSA-N 144.605 1.388 0 30 ADAC in-vitro Nc1[nH]ncc1-c1ccc(F)cc1F 81018984 YNHYVWKEFBJUAV-UHFFFAOYSA-N 195.172 1.937 0 30 ADAC FC(F)(F)[C@@H]1SCC12CNC2 96024456 KWPVCJJJEQLBKW-SCSAIBSYSA-N 183.198 1.254 0 30 ADAC CCCC(=O)O[C@@H](C)[C@H](C)O 141482514 CMZLDPHMYGCLEY-BQBZGAKWSA-N 160.213 1.099 0 30 ADAC CCOC(=O)c1nn(C)c(C)c1C 197747671 DDZFSJKJUGMGLG-UHFFFAOYSA-N 182.223 1.214 0 30 ADAC OC[C@]1(c2cccc(F)c2)CCNC1 238697330 KVLAHVJAVCGENK-NSHDSACASA-N 195.237 1.049 0 30 ADAC CCOC(=O)[C@@]12CCC=C1OCC2 642882985 DOQVGSKVSYVGNY-SNVBAGLBSA-N 182.219 1.634 0 30 ADAC OCCC(F)(F)Br 958692340 VOVIJZMMPQFCRY-UHFFFAOYSA-N 174.972 1.357 0 30 ADAC O=CN[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2 2265296168 BUPHJFOIWZKPNV-BIBSGERRSA-N 179.263 1.701 0 30 ADAC CCOP(=O)(CNC)OCC 3165029 OTKFWEJWFSHXBV-UHFFFAOYSA-N 181.172 1.429 0 30 ADAC COC(C)(OC)C(C)C 5359369 JEPJBZHWRGLINP-UHFFFAOYSA-N 132.203 1.651 0 30 ADAC O=C(O)c1ccc(S)cc1C(=O)O 5427444 FZUUAPPKEJXGEN-UHFFFAOYSA-N 198.199 1.372 0 30 ADAC COc1ncc(O)c2cc[nH]c12 22060333 LKUWKIKHLJCCNZ-UHFFFAOYSA-N 164.164 1.277 0 30 ADAC in-vitro Nc1cnn(-c2ccccc2F)c1 35728315 ZNUBUPFPPDEVJF-UHFFFAOYSA-N 177.182 1.594 0 30 ADAC in-vitro Nc1ccc2c(c1)[C@@H](N)CC2 39048298 ZYOXBKDMGPKLBH-VIFPVBQESA-N 148.209 1.215 0 30 ADAC c1nc([C@@H]2CCCCN2)c[nH]1 82841113 RMBMDCBMKPCLIK-ZETCQYMHSA-N 151.213 1.224 0 30 ADAC OCCc1cc2cccc(O)c2o1 84284530 WVQZDKJGPVJIJX-UHFFFAOYSA-N 178.187 1.673 0 30 ADAC Nc1c(Cl)ccnc1C(=O)O 95769106 YBSVAFWOFOAFNJ-UHFFFAOYSA-N 172.571 1.015 0 30 ADAC CCOC(=O)C1=C(N)CC[C@H](C)C1 95883691 IVUMJBCEHJOSOZ-ZETCQYMHSA-N 183.251 1.582 0 30 ADAC in-vitro OCC1(CC2CC2)CCC1 115122610 MKEZIQZDWDINDV-UHFFFAOYSA-N 140.226 1.949 0 30 ADAC CC1(C(=O)O)C[C@H]2C[C@@H]2C1 126521386 AMZUWYPKPDPEHH-PHDIDXHHSA-N 140.182 1.507 0 30 ADAC in-vitro CCCCn1nccn1 202484196 XVVKXTRGTWXRQG-UHFFFAOYSA-N 125.175 1.078 0 30 ADAC O=C(O)C[C@@H]1CC[C@H]2C[C@@H]2C1 211931821 NJGZYXPJPARJDI-CSMHCCOUSA-N 154.209 1.897 0 30 ADAC CC1(C)C[C@H](CCN)CO1 307161072 FTQNJFXBQQFFEY-ZETCQYMHSA-N 143.230 1.150 0 30 ADAC CCCN1[C@@H](C)CNC[C@H]1C 19801195 TYTITCUEUIIXNP-DTORHVGOSA-N 156.273 1.079 0 30 ADAC C1CCC([C@H]2CNCCN2)CC1 34069762 WWYFHDNQGVTJJJ-SNVBAGLBSA-N 168.284 1.128 0 30 ADAC COc1ccc2c(c1)C(=O)[C@@H](F)C2 34583082 ZNOJLKZOTWJSFZ-VIFPVBQESA-N 180.178 1.772 0 30 ADAC Cc1ccc([C@@H]2CNCCO2)s1 37405134 IIMNEHHBSPHEGX-QMMMGPOBSA-N 183.276 1.717 0 30 ADAC CCc1c[nH]c(C(C)=O)c1 39068784 OCNUKKATHWFLBR-UHFFFAOYSA-N 137.182 1.780 0 30 ADAC Fc1cccnc1-c1ncc[nH]1 39088987 VZDJHBBHKBVZNK-UHFFFAOYSA-N 163.155 1.611 0 30 ADAC Oc1cc([C@H]2CCCCN2)on1 39113286 QANDXUNRRBKHDU-ZCFIWIBFSA-N 168.196 1.195 0 30 ADAC Cc1ccc(N2CCC[C@H](O)C2)nc1 40434909 OLGPZRUCTXZDOR-JTQLQIEISA-N 192.262 1.351 0 30 ADAC CC1(C)CN(C(C)(C)C)CCN1 41168378 ROYGZKCBJURQPR-UHFFFAOYSA-N 170.300 1.469 0 30 ADAC in-vitro CNC[C@H](O)c1ccsc1 55027210 NKKVVMRJKNLFRU-ZETCQYMHSA-N 157.238 1.001 0 30 ADAC CC[C@@H](C)c1cn2c(n1)CNCC2 62605475 GWRBFKVBWGHZAB-MRVPVSSYSA-N 179.267 1.500 0 30 ADAC NCc1conc1C(F)(F)F 82403240 NVOGDGXLTUISBZ-UHFFFAOYSA-N 166.102 1.152 0 30 ADAC CCc1cc(Cl)on1 82703798 ZFWWYIXQCCHMIH-UHFFFAOYSA-N 131.562 1.890 0 30 ADAC O[C@@H](c1nccs1)C1CCNCC1 84362149 NEFLDEFRMOXPIT-MRVPVSSYSA-N 198.291 1.176 0 30 ADAC c1c([C@H]2CCCN2)noc1C1CC1 88039718 WSQPSQWYENAPEC-MRVPVSSYSA-N 178.235 1.977 0 30 ADAC FC(F)(F)[C@@H]1CCn2ccnc2N1 236115742 VEDWCDOCHIGQLW-YFKPBYRVSA-N 191.156 1.630 0 30 ADAC O=C(O)[C@@H]1CCCC2(CCC2)O1 306336726 UEFGEYGGAAVULW-ZETCQYMHSA-N 170.208 1.563 0 30 ADAC OCc1cc(C(F)(F)F)ncc1F 307053994 QQIAUHMNUVFNON-UHFFFAOYSA-N 195.115 1.732 0 30 ADAC CC1(CC(=O)O)Oc2ccccc2O1 2037814 KBBSSMZKVMEGDK-UHFFFAOYSA-N 194.186 1.649 0 30 ADAC CC(=O)[C@@H]1C(=O)C[C@@H]2[C@H]1C2(C)C 3171768 ZKFJGRHXSHIXQG-FTLITQJKSA-N 166.220 1.437 0 30 ADAC Oc1ccc2c(c1)COC2 18530132 OMVUEHUKKCOJTN-UHFFFAOYSA-N 136.150 1.422 0 30 ADAC in-vitro O=Cc1coc2cnncc12 24429389 ICQSLDCXWQNJMM-UHFFFAOYSA-N 148.121 1.035 0 30 ADAC O=C1C=CC=CCCC1 33835470 QRPIEZZXVJNFTA-UHFFFAOYSA-N 122.167 1.852 0 30 ADAC CC(C)C[C@@H](C(=O)O)N1CCCC1=O 36960887 CADKLWSMKRZJQX-QMMMGPOBSA-N 199.250 1.108 0 30 ADAC C/C(=C\CN)COc1ccccc1 39089960 BHADIMVYFCENKN-JXMROGBWSA-N 177.247 1.970 0 30 ADAC CCC1(CO)CCCC1 83137830 GLJSDRXLFVQXQU-UHFFFAOYSA-N 128.215 1.949 0 30 ADAC C[C@]1(Cl)OC(=O)O[C@@H]1F 96341886 OXXIZWHRUMPOCP-OKKQSCSOSA-N 154.524 1.404 0 30 ADAC Cc1nc(Cl)oc1C 143441361 AEPSMLKSUJDZRN-UHFFFAOYSA-N 131.562 1.945 0 30 ADAC COc1c(Cl)cccc1NN 219092623 BJLLXPZTDIIHNZ-UHFFFAOYSA-N 172.615 1.634 0 30 ADAC OC[C@@H]1C[C@@H]2CC=CC[C@@H]2C1 306280379 UBUKLUFOOKMSEI-ILWJIGKKSA-N 152.237 1.971 0 30 ADAC CCOC(=O)[C@]12CCC=C1OCC2 642882984 DOQVGSKVSYVGNY-JTQLQIEISA-N 182.219 1.634 0 30 ADAC CC(C)C[C@@H](C)[C@@H](N)C(=O)O 1759510 ODXUKGZVQGQZIV-RNFRBKRXSA-N 159.229 1.081 0 30 ADAC CCCOC(=N)OCCC 2585924 NBCBYJNHDNSYJR-UHFFFAOYSA-N 145.202 1.774 0 30 ADAC Cc1ccc(O)c(CC(=O)O)c1 24863676 RDMFKTGZYKNWGQ-UHFFFAOYSA-N 166.176 1.328 0 30 ADAC CC1(C)C=CN(C(N)=O)C=C1 39064800 AQVIODXOMVJLCN-UHFFFAOYSA-N 152.197 1.434 0 30 ADAC O=C1NCCCCCC1(Cl)Cl 75824155 BOXXLIUQRAXHDO-UHFFFAOYSA-N 196.077 1.851 0 30 ADAC NCc1ccc2c(c1)CCOC2 82850727 VGNFRQAGLYVIEA-UHFFFAOYSA-N 163.220 1.218 0 30 ADAC c1[nH]cc2c1CCC2 104619039 VXKHYOYHHMPFGM-UHFFFAOYSA-N 107.156 1.503 0 30 ADAC Oc1ccc(OC(F)(F)F)nc1 238721166 XVUYREFCTJTRSU-UHFFFAOYSA-N 179.097 1.686 0 30 ADAC COc1c(C)nc(C2CC2)nc1O 238851128 FGGXMEIWUCPWCP-UHFFFAOYSA-N 180.207 1.377 0 30 ADAC in-vitro C[C@H](N)CCOC(C)(C)C 20510615 YGVDXISEDHSVNH-ZETCQYMHSA-N 145.246 1.539 0 30 ADAC O[C@H](c1ccco1)[C@H](O)c1ccco1 39075044 PAGAJWBCCKFHIT-NXEZZACHSA-N 194.186 1.640 0 30 ADAC COC(=O)[C@@]1(C)CCCC(=O)C1 39249182 PQCUJZSLGBLOSS-VIFPVBQESA-N 170.208 1.309 0 30 ADAC CNC[C@](C)(O)C1CCCCC1 55027459 AFCKJZAXNWHMRT-JTQLQIEISA-N 171.284 1.537 0 30 ADAC CCc1c(C)[nH]c(=O)c(CC)c1O 98180686 RWLJFSZNGHZFEZ-UHFFFAOYSA-N 181.235 1.514 0 30 ADAC CCc1cn2c(n1)CC[C@H]([C@@H](C)N)C2 107311830 HAGYRMLANWLWQT-BDAKNGLRSA-N 193.294 1.355 0 30 ADAC Nc1cccc2c1[C@H](N)CC2 238641765 ZCCLIXKLPCQJRM-MRVPVSSYSA-N 148.209 1.215 0 30 ADAC CC(=NO)[C@@H]1C[C@@H](CC(=O)O)C1(C)C 263599058 INCRTJCZZQLOSX-YUMQZZPRSA-N 199.250 1.974 0 30 ADAC CN(C)C1(CN)CCC(F)(F)CC1 306719164 XEBQGUZMQPUGKW-UHFFFAOYSA-N 192.253 1.455 0 30 ADAC Cn1nc(-c2ccco2)cc1N 11851218 SDJUOYVAZWOLSV-UHFFFAOYSA-N 163.180 1.262 0 30 ADAC in-vitro Cc1c(CN)cnn1-c1ccccc1 19948231 GRLXUIRJMGNTQO-UHFFFAOYSA-N 187.246 1.639 0 30 ADAC COC1=N[C@@H](C(C)(C)C)CO1 39089354 JKQNTRDYOBKQNC-ZCFIWIBFSA-N 157.213 1.434 0 30 ADAC OC[C@H]1CCCC12SCCS2 39112082 DGKDZZZHZXDULC-SSDOTTSWSA-N 190.333 1.955 0 30 ADAC O=C(O)CC=C(Cl)Cl 39308928 NHCCMVOULSRGQP-UHFFFAOYSA-N 154.980 1.780 0 30 ADAC in-vitro Cc1ccc(N2CCC[C@@H](O)C2)nc1 40434910 OLGPZRUCTXZDOR-SNVBAGLBSA-N 192.262 1.351 0 30 ADAC Nc1nsc(C2CCOCC2)n1 70839922 WDHZFAPKPRYUSC-UHFFFAOYSA-N 185.252 1.014 0 30 ADAC C[C@@H]1Cc2cc(N)ccc2N1 78724278 ZZIZDBJWSSJASG-ZCFIWIBFSA-N 148.209 1.625 0 30 ADAC N[C@@H]1CCc2ccsc2C1 82407237 CJDJQGJRUDVZKL-SSDOTTSWSA-N 153.250 1.564 0 30 ADAC Cc1ccncc1[C@@H](C)O 85440381 JPXXWXQJFKRYQX-SSDOTTSWSA-N 137.182 1.443 0 30 ADAC in-vitro CC(C)(F)CCO 107114296 NKLHCCFXZGKXFE-UHFFFAOYSA-N 106.140 1.117 0 30 ADAC in-vitro COC(=O)c1cc(F)nc(OC)c1 238365028 MZGPIMZJOSKQAR-UHFFFAOYSA-N 185.154 1.016 0 30 ADAC CO[C@@]1(CN)C[C@H]2CC[C@H]1C2 250478954 VCSFPOKVOPWBAB-XHNCKOQMSA-N 155.241 1.150 0 30 ADAC Nc1cccc(C(=O)C2CC2)n1 306485360 NHILJPYFFYTCIV-UHFFFAOYSA-N 162.192 1.257 0 30 ADAC c1cnc2c(c1)nnn2C1CC1 79029 NZBLLCNYTBOPCP-UHFFFAOYSA-N 160.180 1.161 0 30 ADAC O=Cc1n[nH]c2cc(O)ccc12 14984583 ACANHGBHLHLLLX-UHFFFAOYSA-N 162.148 1.081 0 30 ADAC COCCOc1ccc(C=O)cc1F 20079456 RUBZKDBRIGTJLQ-UHFFFAOYSA-N 198.193 1.663 0 30 ADAC CC(=O)OC(C)(C)CCC[C@H](C)N 33506713 DYNMECVGAALBLK-QMMMGPOBSA-N 187.283 1.846 0 30 ADAC NC[C@@H]1CCCN1c1ccccc1 33893002 KNUMXWVUUOXOFF-NSHDSACASA-N 176.263 1.614 0 30 ADAC CCOC(=O)c1c(N)cc(C)nc1C 39084036 MFUHNVWAFCNNMH-UHFFFAOYSA-N 194.234 1.457 0 30 ADAC Oc1ccc2c(c1)NCc1nccn1-2 39115279 HNVUVPWBSNSMTQ-UHFFFAOYSA-N 187.202 1.503 0 30 ADAC CC(=O)[C@@H]1O[C@H]1C1CCCCC1 45796541 XKXHNCWRJIOPMU-UWVGGRQHSA-N 168.236 1.923 0 30 ADAC CC[C@@H]1CCC[C@H]1CN 82707716 KLMNUZOWOQTHAZ-SFYZADRCSA-N 127.231 1.771 0 30 ADAC Nc1nc(CC(F)(F)F)cs1 96378819 GRDGMYQWFBKEST-UHFFFAOYSA-N 182.170 1.830 0 30 ADAC CO[C@@H](CC(C)(C)C)C(=O)O 107159395 PXYOQFVPHJVRDY-LURJTMIESA-N 160.213 1.522 0 30 ADAC CC(C)N1CC[C@H]2CCN[C@@H]2C1 107223860 IUTWKWRTLRWYRA-NXEZZACHSA-N 168.284 1.079 0 30 ADAC CC(=O)Oc1c(F)cc(N)cc1F 238790131 ZIZFWIZSWAWLDC-UHFFFAOYSA-N 187.145 1.472 0 30 ADAC C[C@@H](/C=C/N(C)C)N(C)C 5734623 DOJGJJJBWVDGTJ-CZEYKFRCSA-N 142.246 1.012 0 30 ADAC CC(C)(O)[C@@H]1CCCC[C@H]1O 32211262 BLFZFLJLOQUSIO-HTQZYQBOSA-N 158.241 1.308 0 30 ADAC CC(=O)c1cccc(N)c1N 39048490 ZYDILTJZICMURJ-UHFFFAOYSA-N 150.181 1.054 0 30 ADAC C1CO[C@@H]2C[C@@H]2C1 39239794 WRQOPPZJPSGEDO-NTSWFWBYSA-N 98.145 1.185 0 30 ADAC CC[C@@H](C(=O)O)c1cncc(F)c1 52248359 AVEMIADAMPAWEP-MRVPVSSYSA-N 183.182 1.799 0 30 ADAC CC(=O)[C@](C)(N)c1ccccc1 114404874 CCCXMGQBMIIRCJ-JTQLQIEISA-N 163.220 1.450 0 30 ADAC Cc1noc(C2CC2)c1CO 146688271 VPDOFMPPOUBJJB-UHFFFAOYSA-N 153.181 1.353 0 30 ADAC NNc1cccc(C(F)F)c1 148591415 CCVANCDUTZXYGF-UHFFFAOYSA-N 158.151 1.910 0 30 ADAC CCOC(=O)CCC(C)(C)CCO 238259343 AVNODKHRYPIJPJ-UHFFFAOYSA-N 188.267 1.738 0 30 ADAC Cc1ccc(C=CC(=O)O)o1 6088827 CQCKLDAUFPKXPU-UHFFFAOYSA-N 152.149 1.686 0 30 ADAC C=CC(=O)NCO[C@@H](C)CC 33637470 HZHFGXGWJSRSHQ-ZETCQYMHSA-N 157.213 1.061 0 30 ADAC CN1Cc2ccccc2[C@H](N)C1 34102274 PQEJOFMIRBGGRQ-SNVBAGLBSA-N 162.236 1.132 0 30 ADAC in-vitro COCCCc1c(C)noc1C 34477913 FWUYSTXHJKRWCL-UHFFFAOYSA-N 169.224 1.870 0 30 ADAC CC(=O)O[C@@](C)(O)c1ccccc1 59555718 YOUCSZAMTREYIU-SNVBAGLBSA-N 180.203 1.415 0 30 ADAC c1ccc(N[C@@H]2CCOC2)cc1 70962377 IAHIMTVWPDQJOM-SNVBAGLBSA-N 163.220 1.887 0 30 ADAC in-vitro CC1(CCN)CCCC1 80771630 XGEYQNGWPMPMDX-UHFFFAOYSA-N 127.231 1.916 0 30 ADAC in-vitro OC[C@@]1(Cc2ccccc2)CCNC1 85042317 ZDDYYFFDCHUYMD-GFCCVEGCSA-N 191.274 1.201 0 30 ADAC in-vitro c1ccc2[nH]c(-n3ccnc3)nc2c1 95923060 RBPYXJCCKORRRN-UHFFFAOYSA-N 184.202 1.749 0 30 ADAC in-vitro Cc1c(C(=O)O)c(Cl)nn1C 108265770 ZYZOFOYLRIVLAV-UHFFFAOYSA-N 174.587 1.080 0 30 ADAC in-vitro CC(=O)N1CCNc2ccccc21 551616 ULCUOMDKLGPXDF-UHFFFAOYSA-N 176.219 1.465 0 30 ADAC OCCNc1ccccc1Cl 1603437 IAULHYVZSIFNPB-UHFFFAOYSA-N 171.627 1.744 0 30 ADAC CN(C)C[C@@]12CC[C@@H](CC1=O)C2(C)C 2001536 FAIBLLHIVFOTHG-CABZTGNLSA-N 195.306 1.943 0 30 ADAC CCOC(=O)Nc1ccco1 2002978 FFAOPAGWHYEZPI-UHFFFAOYSA-N 155.153 1.848 0 30 ADAC C1CCC[C@H]2N[C@H]2CC1 5413454 XJWSHYQHALGTIV-OCAPTIKFSA-N 125.215 1.681 0 30 ADAC in-vitro C[C@@H]1C(N)[C@@H](C)[C@@H](C)C(N)[C@@H]1C 33606854 JYKLTPIGDOBKIA-QGPWORDESA-N 170.300 1.199 0 30 ADAC O[C@H]1CCCc2[nH]ccc21 35569451 JWYPXFQCCVZJKH-QMMMGPOBSA-N 137.182 1.384 0 30 ADAC C[C@H]1Nc2ccccc2N(C)C1=O 39114020 GOCGHNZUYWQCRC-SSDOTTSWSA-N 176.219 1.463 0 30 ADAC Cc1ccc(C[C@H]2CNCCN2)cc1 39115389 GKLFVQKIPQUIAE-LBPRGKRZSA-N 190.290 1.099 0 30 ADAC CC(=O)N[C@@H]1CCCc2ccncc21 39126172 JKSASIPMOOVYJT-LLVKDONJSA-N 190.246 1.595 0 30 ADAC CC(=O)c1nc2c(s1)CCC2 45205901 LDLALUDRYCZSDR-UHFFFAOYSA-N 167.233 1.834 0 30 ADAC in-vitro CC(C)C1(O)CCC1 84327094 QCLSNAOXCWQKHC-UHFFFAOYSA-N 114.188 1.557 0 30 ADAC Cc1nc2cc[nH]c2s1 104709905 GALAGILRUUHKPU-UHFFFAOYSA-N 138.195 1.933 0 30 ADAC CC[C@]1(C(=O)O)C[C@]1(CC)C(=O)O 140230379 RZZYWODHBSLGOW-RKDXNWHRSA-N 186.207 1.352 0 30 ADAC CC(C)(C)c1ccc([S@@](=O)O)nc1 220016350 OOOCIMDEWFQFGU-UHFFFAOYSA-N 199.275 1.960 0 30 ADAC CC(C)(C)c1cccnc1CN 238128008 GGKPYUOAMFEYCY-UHFFFAOYSA-N 164.252 1.838 0 30 ADAC C[C@@]1(Br)C[C@H]1C(=O)O 238472442 NYZUJAVLSSPOKR-WVZVXSGGSA-N 179.013 1.245 0 30 ADAC O=C1CC(CC(F)F)C1 257846488 QGTYNWVOZGPALO-UHFFFAOYSA-N 134.125 1.621 0 30 ADAC CC(C)[C@@H]1CC[C@@H](C(=O)O)[C@@H](C)N1 299805536 SPNZXSUREKFZGT-HLTSFMKQSA-N 185.267 1.484 0 30 ADAC COc1cc([C@H](C)O)sn1 306540549 OWBAQBPNGZSTHD-BYPYZUCNSA-N 159.210 1.205 0 30 ADAC CC(C)[C@H]1C[C@H](N2CCCC2)CN1 725268738 JBZLNGXUMKLACU-WDEREUQCSA-N 182.311 1.469 0 30 ADAC CN1CCC[C@H]1c1ccccn1 3614761 AQCRXZYYMOXFAN-JTQLQIEISA-N 162.236 1.848 0 30 ADAC in-vitro O=C(O)Cc1nc2c(s1)CCCC2 6293171 XUQRADGBIGMVAE-UHFFFAOYSA-N 197.259 1.649 0 30 ADAC Cc1cccc2c1[S@@](=O)CCC2=O 32206387 GWEAWDSZMKACGO-CYBMUJFWSA-N 194.255 1.689 0 30 ADAC COc1nc(C)cc(C(C)(C)O)c1N 34577775 HGULDOVOQYEEGG-UHFFFAOYSA-N 196.250 1.208 0 30 ADAC c1ccc2c(c1)NCc1cncn1-2 39113734 GZGCTIXIODMQIE-UHFFFAOYSA-N 171.203 1.798 0 30 ADAC O=C1CCCCC1=Cc1cnc[nH]1 39133274 FVJLCVIUWIPFIP-UHFFFAOYSA-N 176.219 1.936 0 30 ADAC CNC[C@@H]1CCCS1 69981742 QYURDSRONBBMQL-LURJTMIESA-N 131.244 1.101 0 30 ADAC COCCCCCCN 70621815 UVOBODVSFRKUQX-UHFFFAOYSA-N 131.219 1.152 0 30 ADAC CC(C)[C@@H]1COCCC1=O 76575479 MSYRRKHGWNZJRK-ZETCQYMHSA-N 142.198 1.248 0 30 ADAC CC(C)(N)[C@H]1CCCOC1 82409442 GLXCJRMYUYSPJU-ZETCQYMHSA-N 143.230 1.150 0 30 ADAC O=C(CCO)C1CCCCC1 84427072 BMDDMZXZFPNHSW-UHFFFAOYSA-N 156.225 1.518 0 30 ADAC CC(C)[C@H](N)COCC(F)(F)F 87532781 YGPGEUNXTRRWKO-ZCFIWIBFSA-N 185.189 1.549 0 30 ADAC C#Cc1ccc([C@@H]2C[C@@H]2C(=O)O)cc1 116498192 NOTUJGVXJQPVGG-QWRGUYRKSA-N 186.210 1.856 0 30 ADAC CO[PH](C)(OC)OC 140921634 LYCZOCGFFLORJK-UHFFFAOYSA-N 140.119 1.050 0 30 ADAC CCc1ccc(OC)cc1C(=O)O 224170741 ZPWVVBCDKVMSMN-UHFFFAOYSA-N 180.203 1.956 0 30 ADAC NCCCNc1ccc(F)cc1 20232086 QWOMWKRCVFRAGA-UHFFFAOYSA-N 168.215 1.586 0 30 ADAC in-vitro Cc1ccc(S(=O)(=O)O)s1 34165471 UEVHGAVZKGOQHX-UHFFFAOYSA-N 178.234 1.303 0 30 ADAC CCOC(=O)[C@H](CC)C(=O)C(C)C 43502452 OQONSHOKYQHQLT-MRVPVSSYSA-N 186.251 1.801 0 30 ADAC in-vitro COc1cc(-n2ccnc2)ccc1N 82390991 NDRYBXYOJFDWLK-UHFFFAOYSA-N 189.218 1.463 0 30 ADAC Cc1c(N)cc(S)cc1N 90744866 WIPISVZJKDWLCO-UHFFFAOYSA-N 154.238 1.448 0 30 ADAC Clc1cc(OCC2CC2)cnn1 91365456 CIVOYWSBHFMEPX-UHFFFAOYSA-N 184.626 1.919 0 30 ADAC CO[C@@H]1CCC[C@@H](OC)C1 104531562 MQTLTQMOALIWRO-HTQZYQBOSA-N 144.214 1.590 0 30 ADAC CN[C@H]1Cc2cccc(OC)c2C1 107165653 UDFBRHKNGZSJOC-VIFPVBQESA-N 177.247 1.382 0 30 ADAC CCc1cccnc1CN 133502685 SQYJFHDVZXQGAG-UHFFFAOYSA-N 136.198 1.103 0 30 ADAC C#Cc1ccsc1C(=O)OC 147924255 DUPKTSBTHMZNEO-UHFFFAOYSA-N 166.201 1.516 0 30 ADAC Cc1cnc2ccc(Cl)nn2c1=O 196736389 JYXTWFZFWWTTGV-UHFFFAOYSA-N 195.609 1.051 0 30 ADAC CC(C)(C)[C@H]1C[C@@H]1CO 220229074 YDZZGNVEEWKQCQ-RQJHMYQMSA-N 128.215 1.661 0 30 ADAC CCCc1nsc(N)c1C(=O)O 675077085 XHGOZUGWARZFPK-UHFFFAOYSA-N 186.236 1.376 0 30 ADAC FC1(F)CC[C@H]2C[C@H]1CN2 725343630 RZXQMELGDRZLNX-WDSKDSINSA-N 147.168 1.394 0 30 ADAC CN1C(C)(C)CCNCC1(C)C 22596210 GLCAWCBOIKYYSW-UHFFFAOYSA-N 170.300 1.469 0 30 ADAC C=C/C=C/CCO 33823269 SAXBDVYNGGCITG-ONEGZZNKSA-N 98.145 1.111 0 30 ADAC CC(=O)[C@@H]1C[C@H]1C1CC1 39068118 LIRUAPWFNMOSEL-YUMQZZPRSA-N 124.183 1.622 0 30 ADAC CCC1=C(C)[C@@H]1C(=O)OC 39087282 JNPUNLXJBUBYNZ-ZETCQYMHSA-N 140.182 1.516 0 30 ADAC CC(=O)c1nc(-c2ccccc2)no1 70996735 ITQGVTVDDYRSMS-UHFFFAOYSA-N 188.186 1.939 0 30 ADAC CN(C(=O)O)c1ccccc1C(=O)O 115109200 ZFOXUSLPVYCCRX-UHFFFAOYSA-N 195.174 1.499 0 30 ADAC CC(C)O[C@@H]1CCN[C@H](C)C1 229552152 WLIWCCFSVLOCRP-RKDXNWHRSA-N 157.257 1.552 0 30 ADAC O=C1C=C(O)C2=CC=CCC2=N1 238790771 SJFPSCXAUXQNPK-UHFFFAOYSA-N 161.160 1.296 0 30 ADAC COC(=O)[C@H]1CC(C)=C(C)CO1 2014538 HWSFPBXBHYMRPQ-MRVPVSSYSA-N 170.208 1.285 0 30 ADAC O=Cc1cccc(-c2ncc[nH]2)c1 20439668 ZRJPAQUHEOTJAP-UHFFFAOYSA-N 172.187 1.889 0 30 ADAC C[C@H](O)[C@@H]1CC=CCC1 38611713 ZBTVKVSHKXTLBJ-JGVFFNPUSA-N 126.199 1.724 0 30 ADAC Nc1cccc2[nH]c(=O)sc12 45236251 KIYIRYVCBDHHKB-UHFFFAOYSA-N 166.205 1.172 0 30 ADAC Nc1cccc([C@@H]2CCOC2)c1 72193166 OJUSSNPWOSCGKM-SECBINFHSA-N 163.220 1.773 0 30 ADAC O=C1C[C@H]2[C@H](C1)C2(F)F 103611009 YJHBCKLZZDQYMK-WHFBIAKZSA-N 132.109 1.231 0 30 ADAC COC(=O)[C@H]1CC2(CCCCC2)CN1 148747041 QWONXIIVGPVHQD-SECBINFHSA-N 197.278 1.472 0 30 ADAC CC1(N2CCOCC2)CCC(=O)CC1 149976570 GPCBTAQXTZJOFF-UHFFFAOYSA-N 197.278 1.220 0 30 ADAC O=C1CC[C@H](c2cccc(O)c2)N1 204551958 LPRLWJRKGHBGQD-SECBINFHSA-N 177.203 1.343 0 30 ADAC CCOC(=O)[C@H](CC)C1COC1 259799063 JRDFWPXULLMDRM-MRVPVSSYSA-N 172.224 1.222 0 30 ADAC CCCC(=S)N[C@@H]1CCOC1=O 2265384741 SNSGVDFGRFRPLD-ZCFIWIBFSA-N 187.264 1.019 0 30 ADAC O=Cc1ccc2c(CO)cocc1-2 6093707 OQLQGDWSOXOLOD-UHFFFAOYSA-N 176.171 1.689 0 30 ADAC CCOC(=O)c1cc(C)nnc1C 16887760 IZRJQEVPEGZWRZ-UHFFFAOYSA-N 180.207 1.270 0 30 ADAC COC(=O)[C@@H]1C(=O)CCC[C@@H]1C 22004001 OTBYQIAPKOZUSE-XPUUQOCRSA-N 170.208 1.165 0 30 ADAC O=C(O)C1CCC(CF)CC1 39066902 PLMBFNBIOFVPOP-UHFFFAOYSA-N 160.188 1.847 0 30 ADAC COc1cccc(N)c1S 39089257 JZTPSUBPZYRBQY-UHFFFAOYSA-N 155.222 1.566 0 30 ADAC CCOC(=O)N(CC)[C@H](C)OC 39139215 XEVUSERCVWAONB-ZETCQYMHSA-N 175.228 1.457 0 30 ADAC CC(C)c1nc2c(o1)CCNC2 82402921 FKUVULSORLIMDE-UHFFFAOYSA-N 166.224 1.444 0 30 ADAC CC(C)N1CC[C@@H]2CCN[C@@H]2C1 107223858 IUTWKWRTLRWYRA-VHSXEESVSA-N 168.284 1.079 0 30 ADAC Brc1cnn2c1OCC2 108371878 XOXBTEVVYDCNOQ-UHFFFAOYSA-N 189.012 1.038 0 30 ADAC C[C@H]1CC[C@H](C(=O)O)S1 140784301 LGZJNCHQIKMJRA-CRCLSJGQSA-N 146.211 1.355 0 30 ADAC C=Cc1ccn(C)c(=O)c1 144104383 IDYIVSXEKWCBBW-UHFFFAOYSA-N 135.166 1.028 0 30 ADAC C[C@H]1CC2(CCCC2)C(=O)N1 238487222 NKQHQKRZLIPLTP-ZETCQYMHSA-N 153.225 1.455 0 30 ADAC COP1(=O)CC=CC1 5998103 RWGFUFPRLAXKSB-UHFFFAOYSA-N 132.099 1.481 0 30 ADAC COC(=O)c1cc(N)sc1C 45952164 RAVJDUVCFFYGMJ-UHFFFAOYSA-N 171.221 1.425 0 30 ADAC Cc1cc(N)ccc1N1CCC1 78675901 IPDBDZJRQKUCII-UHFFFAOYSA-N 162.236 1.787 0 30 ADAC COc1ccc2cnoc2c1 85210641 POTFXHBOYWNKII-UHFFFAOYSA-N 149.149 1.836 0 30 ADAC in-vitro Cn1cc([C@H]2CC(=O)C2(C)C)cn1 88177447 PPKDLCQDSIQIQJ-MRVPVSSYSA-N 178.235 1.503 0 30 ADAC in-vitro N[C@@H]1CCc2c(C(=O)O)cccc21 104528420 VUTOUUUHDLJNEM-SECBINFHSA-N 177.203 1.331 0 30 ADAC COC1(OC)CCC[C@H]1C 118499952 MGPXYHNVLGYESX-SSDOTTSWSA-N 144.214 1.796 0 30 ADAC CCCCN(C)C(=O)OC 135857138 NAYDYXLJOVNQPI-UHFFFAOYSA-N 145.202 1.485 0 30 ADAC O=C1C=C(c2ccccc2)CN1 137834413 VFSVLYUMPJSASL-UHFFFAOYSA-N 159.188 1.200 0 30 ADAC CCC(CC)C1CNC1 205213227 PJGLBIHRBSHOGA-UHFFFAOYSA-N 127.231 1.642 0 30 ADAC COC[C@H](C)[C@H](O)[C@H](C)[C@H](C)OC 263589059 COXXWAIPCWHQKL-JXUBOQSCSA-N 190.283 1.301 0 30 ADAC Cc1cc(N)c(N)nc1Cl 299889881 QFELPKKIIWKVSF-UHFFFAOYSA-N 157.604 1.208 0 30 ADAC CC1(C)[C@H](CN)C1(F)F 306311030 UTNUCECZJQCGGS-BYPYZUCNSA-N 135.157 1.236 0 30 ADAC CO[C@H]1C[C@H]2CC[C@H]1C[C@H]2C(=O)O 584599827 REGWVCMTVQPFKN-XAVMHZPKSA-N 184.235 1.522 0 30 ADAC OCOCOCc1ccccc1 6096412 POVJSJMXWVTKRR-UHFFFAOYSA-N 168.192 1.127 0 30 ADAC Oc1cccnc1[C@@H]1CCCN1 32914767 FOSVDLDCLWVSDM-ZETCQYMHSA-N 164.208 1.212 0 30 ADAC C[C@]1(Cl)CCC(=O)O1 33835184 GSMLOFYMRYAZLP-RXMQYKEDSA-N 134.562 1.278 0 30 ADAC CC1=NC(=O)N=C(C)C1 39052853 IJLPYCIXMNLXNJ-UHFFFAOYSA-N 124.143 1.432 0 30 ADAC CCn1c(C(C)=O)cnc1C 39069816 FMHKREROEFVVOL-UHFFFAOYSA-N 152.197 1.414 0 30 ADAC COC(=O)N1C=C[C@H]2C=C[C@H]21 39087634 YTPSITFSNHPMLS-RNFRBKRXSA-N 151.165 1.137 0 30 ADAC CCc1ccc(C(=O)[C@H](C)N)cc1 58114657 KACGTMNGFPBVPZ-QMMMGPOBSA-N 177.247 1.779 0 30 ADAC CN(C[C@H]1CC12CCNCC2)C1CC1 69792486 YOHYTEUXRDRFFM-SNVBAGLBSA-N 194.322 1.470 0 30 ADAC in-vitro CCOC(=O)C[C@H]1C=CCC1 82390098 UEPHOITVJAVVRX-QMMMGPOBSA-N 154.209 1.906 0 30 ADAC in-vitro CC1(C)CC[C@@]2(CNCCO2)C1 87773776 XNWSKTAVOCAPTF-JTQLQIEISA-N 169.268 1.555 0 30 ADAC O=Cc1ccn2ncnc(Cl)c12 115586737 GHDZGRBHYUJZBN-UHFFFAOYSA-N 181.582 1.195 0 30 ADAC Clc1c[nH]c(Cl)n1 115623952 LRDLVPORISMMKL-UHFFFAOYSA-N 136.969 1.717 0 30 ADAC NC1(C2CCC2)CCC1 139841748 QYHWVEQLYSKKQK-UHFFFAOYSA-N 125.215 1.668 0 30 ADAC CC[C@@H]1C[C@@H](C(=O)OC#N)CCO1 231145898 XWNBCNADEDERIC-JGVFFNPUSA-N 183.207 1.216 0 30 ADAC CCOC(=O)C1(N)CC2(CCC2)C1 259499940 AQEUFYYGEDPHLC-UHFFFAOYSA-N 183.251 1.211 0 30 ADAC C1CC[C@@H](CC2CC2)NC1 18855529 DJEGHPLRTLITBU-VIFPVBQESA-N 139.242 1.929 0 30 ADAC Nc1nccc2cc(F)ccc12 36258063 ZFWXEHFBHZPGNG-UHFFFAOYSA-N 162.167 1.956 0 30 ADAC COC(=O)[C@@]1(C)C=CC(C)=C1 39087729 NBGJPRFIJPPJHM-VIFPVBQESA-N 152.193 1.682 0 30 ADAC CNC[C@H]1CCCS1 69981746 QYURDSRONBBMQL-ZCFIWIBFSA-N 131.244 1.101 0 30 ADAC N[C@H](c1cccnc1)[C@@H]1CCOC1 82456769 LYPKOUNPEXXXLQ-NXEZZACHSA-N 178.235 1.118 0 30 ADAC Cc1cc(F)cc2c1OCC[C@H]2N 95639022 LQYPVZGJJRSKMC-SECBINFHSA-N 181.210 1.916 0 30 ADAC CCOC(=O)c1nocc1C(C)=O 141776487 UZSGLKVTYGMKBN-UHFFFAOYSA-N 183.163 1.054 0 30 ADAC CN1[C@H]2CC[C@H]1CC(C(N)=S)C2 143933574 ZJRYBKMLTHMZEM-YUMQZZPRSA-N 184.308 1.145 0 30 ADAC C1C[C@]2(C[C@H]3CC[C@H]2C3)N1 251527417 XHZOZLGRYONGGF-XHNCKOQMSA-N 137.226 1.539 0 30 ADAC COC[C@H](C)[C@H](O)[C@@H](C)[C@H](C)OC 263589060 COXXWAIPCWHQKL-XKNYDFJKSA-N 190.283 1.301 0 30 ADAC O=C(O)C1([C@H]2CCCO2)CCC1 686746524 LYIGLFGQVNFASQ-SSDOTTSWSA-N 170.208 1.420 0 30 ADAC CC(C)[C@@H](N)CCOC(F)(F)F 690547701 AQTFQEFKGGPDFD-LURJTMIESA-N 185.189 1.896 0 30 ADAC COC1CC([C@H](N)c2cccnc2)C1 703442785 JDQZHKAOTVMZFV-VQXHTEKXSA-N 192.262 1.506 0 30 ADAC CCOC(=O)/C=C/SC 32149368 DNNJFSSUXIAKAI-SNAWJCMRSA-N 146.211 1.426 0 30 ADAC CC(C)(O)[C@H]1CCCC[C@@H]1O 32211260 BLFZFLJLOQUSIO-YUMQZZPRSA-N 158.241 1.308 0 30 ADAC O=C1CCOc2ncc(Cl)cc21 34284764 QAWIBDZRUBWAJN-UHFFFAOYSA-N 183.594 1.700 0 30 ADAC Clc1ccc(-c2ncon2)cn1 36723691 VMQVXTINJOFLTD-UHFFFAOYSA-N 181.582 1.785 0 30 ADAC CCOC(=O)NCC=C=CCl 39139228 GGSDGXARIKNWHK-UHFFFAOYSA-N 175.615 1.640 0 30 ADAC OCc1ccnc(-c2ccccc2)n1 54793025 AOCGPYPSAHFBSW-UHFFFAOYSA-N 186.214 1.636 0 30 ADAC in-vitro CCC(=O)C1(N)CCCCC1 74342665 IQTKPUGUFXHRDO-UHFFFAOYSA-N 155.241 1.627 0 30 ADAC O=C1CC[C@@H]2COCC[C@H]2C1 76590064 HIQCTGKUEAWDON-JGVFFNPUSA-N 154.209 1.392 0 30 ADAC CC1(C)CNC[C@@H](C(F)(F)F)O1 83459808 UJMIFBJIOQFGBT-YFKPBYRVSA-N 183.173 1.316 0 30 ADAC in-vitro Nc1nccc(Cl)c1F 95768701 DMXUVBURYLPMDM-UHFFFAOYSA-N 146.552 1.456 0 30 ADAC COC(=O)c1cc(OC)c(N)cc1F 95803690 FWSCIBSBSZSNGS-UHFFFAOYSA-N 199.181 1.203 0 30 ADAC CC[C@@H]1CCC[C@]1(C)N 113480432 PMAAOXPIVQNQJC-SFYZADRCSA-N 127.231 1.914 0 30 ADAC C[Si](C)(C)c1ccccc1N 196497139 RHLITNIJIBAVSN-UHFFFAOYSA-N 165.312 1.814 0 30 ADAC CNCC1(F)CCC1 238324492 XCOUFDSVQHGJCA-UHFFFAOYSA-N 117.167 1.098 0 30 ADAC NC12CC(c3ccccc3)(C1)[C@H]2F 2265384748 TYLGWPHKIXFNAO-KPPDAEKUSA-N 177.222 1.767 0 30 ADAC CNC[C@@H](O)c1cccc(C)c1 11802915 UVRMPGIFRPRQSU-SNVBAGLBSA-N 165.236 1.248 0 30 ADAC c1coc(CNCc2ncc[nH]2)c1 22863169 AUNCXVXSZYGSAZ-UHFFFAOYSA-N 177.207 1.293 0 30 ADAC C[C@H](NC=O)C(C)(C)C 33638483 NFBFERYHCPXWCC-LURJTMIESA-N 129.203 1.167 0 30 ADAC CCOC(=O)/C=C/F 36455544 IZRFZANQMUWZFZ-ONEGZZNKSA-N 118.107 1.033 0 30 ADAC CCC[C@@H](O)c1ccccn1 37464643 MJHZYQACPXHORV-SECBINFHSA-N 151.209 1.915 0 30 ADAC Nc1ncn(C2CCCCC2)n1 37730121 HADFJARZQWSNHR-UHFFFAOYSA-N 166.228 1.366 0 30 ADAC in-vitro O=C(O)CCOC1CCC1 50518937 BQKXTVMOTPRSTA-UHFFFAOYSA-N 144.170 1.030 0 30 ADAC C[C@@H](O)Cn1ncc2ccccc21 50526978 VWIIMPQHUMCLTH-MRVPVSSYSA-N 176.219 1.417 0 30 ADAC C[C@H]1Cc2cc(CCN)ccc2O1 82398240 ABVBSJISAFSPEN-QMMMGPOBSA-N 177.247 1.511 0 30 ADAC O=C1CCOCC12CCCCC2 82401959 QSERSPURUBLYJP-UHFFFAOYSA-N 168.236 1.926 0 30 ADAC Cc1ncccc1[C@H](C)C(=O)O 83269725 JDNFNQDGZBJLLK-LURJTMIESA-N 165.192 1.578 0 30 ADAC CNc1cc(O)ccc1F 84426195 CGLCTUZRODNGES-UHFFFAOYSA-N 141.145 1.573 0 30 ADAC Cc1ccc2c(C(=O)O)c(C)nn2c1 96321171 KLQDNWJFUMSPNW-UHFFFAOYSA-N 190.202 1.649 0 30 ADAC C[C@@H]1CC2(CCC2)CN1 98095595 LXZYDFHXZDFHAN-SSDOTTSWSA-N 125.215 1.539 0 30 ADAC in-vitro COc1ccc(CN)c(C)c1OC 145681223 SPZUWMGYGQNTCZ-UHFFFAOYSA-N 181.235 1.471 0 30 ADAC CC(C)C[C@@H]1CC[C@H](C(=O)O)NC1 757214165 LMWVUFCOSRXNLO-DTWKUNHWSA-N 185.267 1.485 0 30 ADAC OC[C@@H]1C(F)(F)C12CCC2 950757366 XEGCZBLOXHMPGL-YFKPBYRVSA-N 148.152 1.414 0 30 ADAC COCCC(C)C 5759069 ZQAYBCWERYRAMF-UHFFFAOYSA-N 102.177 1.679 0 30 ADAC CC(C)CCOCCCN 19388806 NZMUWHNIWFMBNW-UHFFFAOYSA-N 145.246 1.398 0 30 ADAC CCOC(=O)c1cc(C)cn1C 34266160 RTMZQYLWXSTXBY-UHFFFAOYSA-N 167.208 1.510 0 30 ADAC OCC12CCC(Br)(C1)C2 39112143 KIKODQNGMLRQDQ-UHFFFAOYSA-N 191.068 1.686 0 30 ADAC O=CNc1cc(C2CC2)on1 39112878 YDJGNWXDIFKBKJ-UHFFFAOYSA-N 152.153 1.120 0 30 ADAC C[C@@H]1CCC[C@@H](N)CC1 60311030 SFEOFFIWPWOBFJ-HTQZYQBOSA-N 127.231 1.914 0 30 ADAC in-vitro CN(C)C[C@H]1CC[C@H](N)CC1 114037873 JDYWFZJIINVRGG-DTORHVGOSA-N 156.273 1.066 0 30 ADAC CC1(C)C(=O)C(C)(C)C12OCCO2 136988035 RGBNKTRKIUYQQG-UHFFFAOYSA-N 184.235 1.365 0 30 ADAC C1=CSC=COC1 146311815 QHADNTUVJZGSOZ-UHFFFAOYSA-N 114.169 1.735 0 30 ADAC COC(=O)[C@@H]1Cc2cc(C)ccc2N1 146336117 AWPHQOCLRCMPJN-JTQLQIEISA-N 191.230 1.505 0 30 ADAC Fc1ccc([C@@H]2C[C@H]3CC[C@H]2N3)cn1 201329639 DCJIJGZSYBOUGL-KXUCPTDWSA-N 192.237 1.829 0 30 ADAC in-vitro CC(C)(C)Oc1ccnc(N)c1 212252314 USHQTFHHDCHUJT-UHFFFAOYSA-N 166.224 1.841 0 30 ADAC CCn1nc(C)cc1Br 213379979 NMEIZBCGEUQTET-UHFFFAOYSA-N 189.056 1.974 0 30 ADAC Cc1noc2c1C(O)=CCC2 223490836 DEZSTANIAZFVJI-UHFFFAOYSA-N 151.165 1.828 0 30 ADAC N[C@H]1CCC[C@@H](CCCC(=O)O)C1 238562151 HZKRURWKFZCHEA-IUCAKERBSA-N 185.267 1.759 0 30 ADAC NC(=O)N1CCC[C@H]1C(F)(F)F 616610128 NOXRJSQCVMXQFP-BYPYZUCNSA-N 182.145 1.092 0 30 ADAC CCOC(=O)Cc1ccnc(C)c1 1734555 CXFBWADZFNIQMP-UHFFFAOYSA-N 179.219 1.496 0 30 ADAC CCCSC[C@H](O)CF 5836952 ADYKVEHQAPQRJV-ZCFIWIBFSA-N 152.234 1.460 0 30 ADAC CCS(=O)(=O)Cc1cccc(N)c1 35320238 SGSKKMKVOZZYHG-UHFFFAOYSA-N 199.275 1.204 0 30 ADAC CCc1ncc(CO)s1 37924783 FJRFBJJNVQHNBM-UHFFFAOYSA-N 143.211 1.198 0 30 ADAC in-vitro CSCCCCCC(=O)O 38996204 IXKKFBLONLRKMR-UHFFFAOYSA-N 162.254 1.994 0 30 ADAC C[C@H](N)[C@H]1CCCN(C2CCC2)C1 69724544 QJHMDAYMKUALJA-UWVGGRQHSA-N 182.311 1.598 0 30 ADAC in-vitro Cc1ccn2nc(C)c(C(=O)O)c2c1 82530304 IZNDAJWDJKQCGS-UHFFFAOYSA-N 190.202 1.649 0 30 ADAC OC[C@H]1CC12CCC2 88158134 YYZPWAZTBRUHPX-ZCFIWIBFSA-N 112.172 1.169 0 30 ADAC CCNc1ccnc(OC)c1 96868483 JZZSXVMMDOUJLN-UHFFFAOYSA-N 152.197 1.522 0 30 ADAC Cc1cnccc1-c1ncc[nH]1 133022424 OBWKGHQSZOBCTC-UHFFFAOYSA-N 159.192 1.780 0 30 ADAC CNCC(C)(C)[C@@H]1CCOC1 306723926 HWMVBOVBZXGBNA-MRVPVSSYSA-N 157.257 1.269 0 30 ADAC COC[C@H](N)c1cccc(OC)c1 22563595 HNSSQJYZMYXKDY-JTQLQIEISA-N 181.235 1.341 0 30 ADAC CNC(=O)[C@H]1CCc2ccccc21 34373652 OWYLXPLVEIGDSL-JTQLQIEISA-N 175.231 1.462 0 30 ADAC Cc1nc(F)c(C)c(F)n1 39053535 CSRMECUKFDYXJZ-UHFFFAOYSA-N 144.124 1.372 0 30 ADAC CC[C@@H]1C[C@H]1C(C)=O 39067147 OSSWVCMXIDMRMO-RQJHMYQMSA-N 112.172 1.622 0 30 ADAC CCNCc1ccnc(Cl)n1 72194573 APYMPKCCUYYGTF-UHFFFAOYSA-N 171.631 1.240 0 30 ADAC NC1(C2CCSCC2)CC1 82846320 VTHFHXGELSNLPV-UHFFFAOYSA-N 157.282 1.621 0 30 ADAC NCc1ccc(S)cc1 83339475 HALYSFYBJQPLOC-UHFFFAOYSA-N 139.223 1.434 0 30 ADAC CCc1ccccc1[C@@H]1CNC(=O)C1 85134013 JZKQDERMXYOCAU-JTQLQIEISA-N 189.258 1.853 0 30 ADAC CC(=O)c1ccc2[nH]c(N)nc2c1 95923481 ASVPUUDJBLBNEH-UHFFFAOYSA-N 175.191 1.348 0 30 ADAC C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCCN2)C1 238854667 OTTRXXKJZPYVOE-KKOKHZNYSA-N 197.322 1.926 0 30 ADAC in-vitro O=C(O)COC1CCC(F)(F)CC1 642868446 YDODMNGUZMNHHP-UHFFFAOYSA-N 194.177 1.666 0 30 ADAC OCc1nscc1Br 32206219 VOBABAKFOIEMHQ-UHFFFAOYSA-N 194.053 1.398 0 30 ADAC CC(=O)c1ccnc(C(C)=O)c1 35653792 FNGQONVNCKIKGE-UHFFFAOYSA-N 163.176 1.487 0 30 ADAC CSc1cncnc1 39053620 IBMKUYMVNFUNOW-UHFFFAOYSA-N 126.184 1.199 0 30 ADAC Cc1cc(Cl)no1 39278317 HAIYJMDKRRQFAJ-UHFFFAOYSA-N 117.535 1.636 0 30 ADAC in-vitro O=c1[nH]cc(-c2cccc(F)c2)[nH]1 42750032 IIVMMLZYQUUZTL-UHFFFAOYSA-N 178.166 1.509 0 30 ADAC CC(C)(C)OCC1CCNCC1 43497938 LWOWJSCISLXIKL-UHFFFAOYSA-N 171.284 1.801 0 30 ADAC CC(C)(N)CC(F)F 59625931 ZHAGFDCJSHNKQN-UHFFFAOYSA-N 123.146 1.379 0 30 ADAC C[C@H]1c2cccn2CCN1C 68675315 VNJXRHVMRBYMPR-QMMMGPOBSA-N 150.225 1.495 0 30 ADAC N=C(Cl)c1ccc(N)cc1 88611762 UNOHQMWZAASOMK-UHFFFAOYSA-N 154.600 1.833 0 30 ADAC in-vitro FC(F)(F)[C@H]1CNCCS1 231374877 VDMYKWRTPIJCPI-SCSAIBSYSA-N 171.187 1.254 0 30 ADAC NCc1nc(CC(F)(F)F)cs1 616570268 AROBZLXDOSDNAX-UHFFFAOYSA-N 196.197 1.707 0 30 ADAC CC(C)CCOC(=O)/C=C/C(=O)O 5293949 BLXAXLZLJUWIGB-ONEGZZNKSA-N 186.207 1.217 0 30 ADAC CN(C)Cc1ccco1 5689204 VFIAOIVGTFADLM-UHFFFAOYSA-N 125.171 1.341 0 30 ADAC CC[C@@H](N)c1nc(C(F)(F)F)c[nH]1 36872369 QWADNMZUVUMYND-SCSAIBSYSA-N 193.172 1.838 0 30 ADAC c1csc(CNC[C@@H]2CCOC2)n1 41012060 QCBFNSRVKRGSEQ-QMMMGPOBSA-N 198.291 1.269 0 30 ADAC CC(=O)N1CCC[C@@H]1C 74836065 YPWKAZSHYHFTIW-LURJTMIESA-N 127.187 1.017 0 30 ADAC COc1ccc([C@@H](N)CCN)cc1 78212135 FNIMSVNZPYBSLE-JTQLQIEISA-N 180.251 1.044 0 30 ADAC Nc1cc(-c2ccccn2)ns1 82398284 YGIZRFQLTBFZRU-UHFFFAOYSA-N 177.232 1.787 0 30 ADAC C[C@H](N)c1ccncc1F 83570791 CKEIEOLXLLJFSA-YFKPBYRVSA-N 140.161 1.240 0 30 ADAC in-vitro CSCC1(CC(=O)O)CC1 83827911 XGTQTJSLMMWRBH-UHFFFAOYSA-N 160.238 1.604 0 30 ADAC in-vitro Cc1cc(Cl)nc(N)c1C(=O)O 84230702 YHZROHVROTWUDK-UHFFFAOYSA-N 186.598 1.324 0 30 ADAC COC1(CN)C2CC3CC(C2)CC1C3 85100177 MOWRNQOBSCIWTO-UHFFFAOYSA-N 195.306 1.786 0 30 ADAC CO[C@@H]1Cc2ccc(N)cc2C1 95348149 CUUNQQMCFMLKNH-SNVBAGLBSA-N 163.220 1.382 0 30 ADAC in-vitro NC[C@H]1CC2(CCCCC2)CO1 536956780 BSJWXHGYNHRBQR-SECBINFHSA-N 169.268 1.685 0 30 ADAC Cc1ccc(NC(N)=O)cc1O 5781874 ANLILZBBUVRVRP-UHFFFAOYSA-N 166.180 1.191 0 30 ADAC O=Cc1ccnc(N2CCCCC2)c1 20230883 HLKPMTVMKNYPIR-UHFFFAOYSA-N 190.246 1.884 0 30 ADAC in-vitro CCN(CC)C(=N)C1CC1 21377117 GDPPHUDLYLCMKT-UHFFFAOYSA-N 140.230 1.715 0 30 ADAC CCOc1ccc([C@@H](N)COC)cc1 23069153 WCVPSQFGOHVLIT-NSHDSACASA-N 195.262 1.732 0 30 ADAC in-vitro Cc1cc2n(c1C)CC(=O)N2 34160510 WGICETGFKQPMMC-UHFFFAOYSA-N 150.181 1.057 0 30 ADAC Cc1nc(C(C)C)c(=O)n(C)c1C 39114242 XXAWUXLLMSRGAS-UHFFFAOYSA-N 180.251 1.521 0 30 ADAC CNC[C@H](C)N(C)Cc1ccccc1 52417385 IPQISPMNHQKILX-NSHDSACASA-N 192.306 1.726 0 30 ADAC NC(=S)CCC(F)(F)F 70913328 QSVASTDIGBZAPA-UHFFFAOYSA-N 157.160 1.615 0 30 ADAC in-vitro COC(=O)C(C)(C)[C@H]1CCCCN1 75576965 IFNYAMWYCKAWBV-MRVPVSSYSA-N 185.267 1.328 0 30 ADAC Cc1nc2cccc3c2n1CC(=O)N3 95922605 QYQJFRPSUZDWEK-UHFFFAOYSA-N 187.202 1.297 0 30 ADAC O=C1CC[C@@H]1C1CCC1 238854254 NDTULJBEFFHUSE-SSDOTTSWSA-N 124.183 1.766 0 30 ADAC in-vitro Nc1cccn([C@@H]2CCSC2)c1=O 725249543 YDDQQCDKHGWOKC-SSDOTTSWSA-N 196.275 1.109 0 30 ADAC Fc1ncccc1OC[C@@H]1C=CCN1 38192126 GHHQHFNDKOQCRS-QMMMGPOBSA-N 194.209 1.128 0 30 ADAC CC(C)[C@H]1CCC[C@@H](C(=O)O)N1 38583158 WOQRXEWLPJYRPZ-SFYZADRCSA-N 171.240 1.238 0 30 ADAC Cn1cccc1C[C@@H]1CCNC1 77261540 LWYVGDGZKMJIFK-VIFPVBQESA-N 164.252 1.177 0 30 ADAC COc1nc(Cl)nnc1Cl 83119809 XWUUNLPBZYAFMD-UHFFFAOYSA-N 179.994 1.187 0 30 ADAC CCOC(=O)C1=CCC1 112988455 DKKIUDLHMPRWBE-UHFFFAOYSA-N 126.155 1.270 0 30 ADAC COc1nc(Cl)c(C(=O)O)s1 137886798 STGBSHLQPPTGRU-UHFFFAOYSA-N 193.611 1.503 0 30 ADAC COC(=O)[C@@H]1CCCC[C@@H](N)C1 215467594 UWMPYVMDOPGUHO-HTQZYQBOSA-N 171.240 1.067 0 30 ADAC O[C@@H]1CCC[C@@H]1[C@H]1CCCCN1 238833241 AILPVFCDNZXYFP-OPRDCNLKSA-N 169.268 1.290 0 30 ADAC C[C@@]12CCCN[C@@H]1CCC2 258625591 XCKGAZROFBPRGX-RKDXNWHRSA-N 139.242 1.929 0 30 ADAC CO[C@]1(CO)CCC[C@@H](C)C1 307619791 ZGWBYBZVUHSTQZ-RKDXNWHRSA-N 158.241 1.574 0 30 ADAC O=C(O)CCCc1cccc(O)c1 337389 GCWLZXMXFMTIIQ-UHFFFAOYSA-N 180.203 1.800 0 30 ADAC Cn1ccc2cccc(CO)c21 12370799 XWTPJITYDAXWKC-UHFFFAOYSA-N 161.204 1.671 0 30 ADAC in-vitro Cc1c(O)cccc1CN(C)C 34153950 ANQCZUIKBWWCJF-UHFFFAOYSA-N 165.236 1.762 0 30 ADAC Cc1nc2c(o1)CCCC2=O 34538850 ICSYEDCLBPZTLC-UHFFFAOYSA-N 151.165 1.502 0 30 ADAC in-vitro CC(=O)C[C@@H]1CC[C@H]2O[C@@H]12 38948698 NITSFWZMDUVHTB-RNJXMRFFSA-N 140.182 1.143 0 30 ADAC O=C1CSC(c2ccc(F)cc2)=N1 43220535 OQYPOGBQHIOQNL-UHFFFAOYSA-N 195.218 1.846 0 30 ADAC NC[C@H]1CCc2cc(F)ccc21 58518042 MPSDLRQNBOQUAW-MRVPVSSYSA-N 165.211 1.814 0 30 ADAC CN(C)c1ccc(F)c(C(=O)O)c1 82712905 KXINGTOBGMQMIW-UHFFFAOYSA-N 183.182 1.590 0 30 ADAC CC(C)(C)[C@H](N)C(F)F 87687373 LIKBBFFDALBMLC-SCSAIBSYSA-N 137.173 1.625 0 30 ADAC C[C@H](N)C[C@@H]1CCCCN1C 107948041 IHWRCCVYUBWINU-IUCAKERBSA-N 156.273 1.208 0 30 ADAC CC1(C)CN[C@H]1c1ccco1 306500463 YERKSMSQXWCIAA-QMMMGPOBSA-N 151.209 1.950 0 30 ADAC in-vitro CCCC[C@@H](O)CCOC(C)=O 2007393 WFLFWEJJPIIYBD-SECBINFHSA-N 174.240 1.491 0 30 ADAC Cc1cncc(C2=NCCC2)c1 22063395 VEZJZUAPDXWXQE-UHFFFAOYSA-N 160.220 1.973 0 30 ADAC in-vitro C[n+]1cccc([C@H]2CCCN2N=O)c1 22063510 VILGPUXUMNZJNK-SNVBAGLBSA-N 192.242 1.329 0 30 ADAC in-vitro CCC[C@H](O)C[C@H](O)CC 33966018 WYNVIVRXHYGNRT-SFYZADRCSA-N 146.230 1.308 0 30 ADAC CC[C@H]1COC(C)(C)CN1 36230604 IPCWHJLDUXDZAO-ZETCQYMHSA-N 143.230 1.163 0 30 ADAC OCCOc1nc2ccccc2s1 45237032 YWCPLZMDFHCNRN-UHFFFAOYSA-N 195.243 1.667 0 30 ADAC CCCC[C@@H](N)COC 51695434 YRVJGRMTSPJBGP-SSDOTTSWSA-N 131.219 1.150 0 30 ADAC in-vitro O=C1NCC2(CCCC2)O1 62152681 XFYDBKMBHLMEQO-UHFFFAOYSA-N 141.170 1.039 0 30 ADAC in-vitro C[C@H]1OC(C)(C)O[C@]1(C)C(=O)O 82113133 UQNTZJDBGGGJQK-XRGYYRRGSA-N 174.196 1.001 0 30 ADAC O=C(O)C(F)=C1CCC1 86717088 SVHIKMGQQJWKHG-UHFFFAOYSA-N 130.118 1.479 0 30 ADAC CC(C)[C@H]1C[C@H]1CO 88158546 VWGGMTJTUQQFDN-NKWVEPMBSA-N 114.188 1.271 0 30 ADAC in-vitro CN1CCC(c2c[nH]cn2)CC1 95627273 UOMVDGQVXYJATJ-UHFFFAOYSA-N 165.240 1.219 0 30 ADAC C1=CSOC=N1 96330904 WTPCCFHCHCMJIT-UHFFFAOYSA-N 101.130 1.164 0 30 ADAC C/C=c1\cccc\c1=C(\C)O 100129659 RCHPYQLFPCSHLJ-KHNQSTJWSA-N 148.205 1.173 0 30 ADAC COC(=O)N1C=C(C)[C@@H]2C=C[C@@H]21 195762843 QERRWDKLKOCOJQ-YUMQZZPRSA-N 165.192 1.527 0 30 ADAC CC(C)c1ncccc1C(=N)N 238185208 PPEDMSMPSBXUJH-UHFFFAOYSA-N 163.224 1.489 0 30 ADAC CC(C)(C)N1CC[C@](F)(C(=O)O)C1 238852901 HTJRNQRRBYYVGF-SECBINFHSA-N 189.230 1.284 0 30 ADAC in-vitro CC1(C)OCC[C@@H]1CC(=O)O 307481880 QFHMCYRNFDPGIK-ZCFIWIBFSA-N 158.197 1.276 0 30 ADAC NC[C@H]1CCN1C1CCCCCC1 575495940 FYKPPFQFRLJAKE-LLVKDONJSA-N 182.311 1.742 0 30 ADAC O=C(O)c1cc(-c2ccco2)c[nH]1 657200870 JUZGPIUSPTVELF-UHFFFAOYSA-N 177.159 1.973 0 30 ADAC CCOC(=O)c1n[nH]c2c1CC[C@@H]2C 15444625 PEMGAAXWEYIQNQ-LURJTMIESA-N 194.234 1.636 0 30 ADAC CC/C=C\COC(C)=O 33839815 WGGJTPQHVFOGPN-PLNGDYQASA-N 128.171 1.516 0 30 ADAC CCCC[C@@H](OC(C)=O)C(=O)OC 38292925 GHPGOWZESQNRDZ-MRVPVSSYSA-N 188.223 1.281 0 30 ADAC N#CN1CCN(c2ccccc2)CC1 39115257 KTHZVACONSAOPK-UHFFFAOYSA-N 187.246 1.290 0 30 ADAC N[C@H]1CC[C@H](C2CC2)C1 70636717 LNCFQTXXKDIVPO-YUMQZZPRSA-N 125.215 1.524 0 30 ADAC CCOCC(=O)c1ccnc(Cl)c1 82703571 RTDUPRQGBPAOLO-UHFFFAOYSA-N 199.637 1.954 0 30 ADAC COC(=O)N1C=CCCCC1 713736436 WHPSVTSVFKKIFQ-UHFFFAOYSA-N 155.197 1.752 0 30 ADAC COCCOCc1ccccc1 2010893 XBSQOKFFZZKPFM-UHFFFAOYSA-N 166.220 1.850 0 30 ADAC CCN1C(=O)CC[C@@H]1c1ccccn1 2574733 QGYFDYYUUAANGA-SNVBAGLBSA-N 190.246 1.765 0 30 ADAC CNCc1cccc2c1OCC2 14988982 WVSLYVGYBIMHJY-UHFFFAOYSA-N 163.220 1.341 0 30 ADAC in-vitro COc1ccccc1C(=O)CF 36455874 QYFIWKFQTBFJKD-UHFFFAOYSA-N 168.167 1.847 0 30 ADAC CCOC(=O)C1=C(CC)[C@H](C)[C@@H](O)C1 38338964 DREVCUGHFKSZQM-XVKPBYJWSA-N 198.262 1.657 0 30 ADAC CC(C)[C@@H](CCCN)[C@H](C)N 39135564 GRGWIWJTYBPVSJ-DTWKUNHWSA-N 158.289 1.345 0 30 ADAC CC1(C)CC(=O)C(C)(C)N1 39239554 NQDVQRKVEZYOBD-UHFFFAOYSA-N 141.214 1.106 0 30 ADAC O=Cc1ccc(CCCO)cc1 39342177 YDGXOVRNIKDKFX-UHFFFAOYSA-N 164.204 1.424 0 30 ADAC CCN(C)CCCCCN 49580646 QIIDLNYTVIHMLU-UHFFFAOYSA-N 144.262 1.067 0 30 ADAC O[C@@]1(c2ccccc2)CCCNCC1 62716693 GZMDKKZLUIYOFP-LBPRGKRZSA-N 191.274 1.648 0 30 ADAC c1cc2c(s1)CCOC2 84227982 JKVQRPWUDNCFBD-UHFFFAOYSA-N 140.207 1.821 0 30 ADAC CC[C@@H](C)[C@@H](N)C(F)F 87687565 SMMDATLSWQLYEA-RFZPGFLSSA-N 137.173 1.625 0 30 ADAC C=C1CC[C@@H](C(=O)OC)[C@H]1C 142662872 UTBPRCUMAFZJJQ-JGVFFNPUSA-N 154.209 1.762 0 30 ADAC CCC[C@H](O)[C@H]1CCCC[C@H]1O 251352500 QWTGFHHCNFIYOC-KXUCPTDWSA-N 172.268 1.699 0 30 ADAC O=C(O)[C@]12C[C@H]1COC21CCC1 675050617 CQTJZQLJWFLJDU-RCOVLWMOSA-N 168.192 1.030 0 30 ADAC OCC1([C@@H]2CCCO2)CCC1 686737215 JWCYZIVRBGBNPI-QMMMGPOBSA-N 156.225 1.328 0 30 ADAC OC[C@H]1CC2CCC1CC2 1664407 CYJSENHSYHIVTH-AMDVSUOASA-N 140.226 1.805 0 30 ADAC C[C@H](N)CNc1ccccc1 1733288 RNQLRGJXXXBNMK-QMMMGPOBSA-N 150.225 1.446 0 30 ADAC in-vitro C[C@H](N)C[C@@H]1C=CCC1 1996492 DRGNKKDXSGEIPC-JGVFFNPUSA-N 125.215 1.690 0 30 ADAC CC(C)NC(=O)OCc1ccncc1 13232514 IQQBQWVYJDCUEB-UHFFFAOYSA-N 194.234 1.716 0 30 ADAC COC(=O)CCC(=O)C(F)(F)F 21981516 YZGFYXZQBPBWAD-UHFFFAOYSA-N 184.113 1.071 0 30 ADAC C1=Cc2ncccc2C1 32137485 FDINJKJRQCFGFC-UHFFFAOYSA-N 117.151 1.651 0 30 ADAC CC(C)(C)c1cnc(N)o1 34331380 GYWBXEAFBLQSHY-UHFFFAOYSA-N 140.186 1.554 0 30 ADAC CCOC(=O)C1C=CC=CC=C1 34454925 IXNFXAHCEDDXAK-UHFFFAOYSA-N 164.204 1.848 0 30 ADAC CC(=O)n1c(C)nc(C)c1C 39069855 TYLJWDFIKPWEGA-UHFFFAOYSA-N 152.197 1.468 0 30 ADAC N[C@@H]1CCC[C@@H](c2ncc[nH]2)C1 39132727 XYUIQMMADDPZLD-HTQZYQBOSA-N 165.240 1.395 0 30 ADAC CSc1c(C=O)c(C)nn1C 60223364 LJIBRZCONWGCNG-UHFFFAOYSA-N 170.237 1.263 0 30 ADAC CC[C@@H](O)c1ccc(F)nc1F 71625095 YVCDPMPCZQWJFV-ZCFIWIBFSA-N 173.162 1.803 0 30 ADAC CN1CCC[C@H](CCCN)CC1 82855264 AHRNBYWAKSGQMG-JTQLQIEISA-N 170.300 1.457 0 30 ADAC CCO[C@H](CN)C1CCC1 87586408 AOFACLYLUXTCRY-MRVPVSSYSA-N 143.230 1.150 0 30 ADAC COc1ccnc(Cl)c1O 95761973 LNMPVDLOYAAJHX-UHFFFAOYSA-N 159.572 1.449 0 30 ADAC O=C1CC=CSC1 96329035 AEDFDYYPESUHNU-UHFFFAOYSA-N 114.169 1.206 0 30 ADAC CC1=NN(c2ccncc2)C(=O)C1 102931514 YSMLZDQGVXJJSJ-UHFFFAOYSA-N 175.191 1.194 0 30 ADAC C[C@H]1C[C@@H]1CCCCO 217726036 JCGGIQSCSHGJIX-YUMQZZPRSA-N 128.215 1.805 0 30 ADAC FC[C@@H]1CNCC12CCCC2 409424360 ZBMQGJHVUIOGPE-MRVPVSSYSA-N 157.232 1.736 0 30 ADAC CCC(N)(CC)CCC(=O)OC 721841073 MZPDIEIXQOICTC-UHFFFAOYSA-N 173.256 1.457 0 30 ADAC O=C(O)C[C@@H]1CC2(CCC2)CO1 721848363 QRDYRYHFKKGYEX-SSDOTTSWSA-N 170.208 1.420 0 30 ADAC O=C1C=C[C@@H](c2ccccc2)O1 2004724 UXMKOLJFXKKWEQ-VIFPVBQESA-N 160.172 1.841 0 30 ADAC Oc1ccc2[nH]c(O)cc2c1 2146679 WCMNKJSRZUKXDL-UHFFFAOYSA-N 149.149 1.579 0 30 ADAC C1CC[C@@H]2OCC[C@@H]2C1 5134027 DNZWAKVIOXCEHH-YUMQZZPRSA-N 126.199 1.966 0 30 ADAC COC(=O)[C@H]1CN1c1ccc(F)cc1 35260904 HUSNYYFBCNWYKS-PKEIRNPWSA-N 195.193 1.187 0 30 ADAC CN[C@@H](C(=O)OC)c1cccc(F)c1 37458366 BBYNNNVDOWGFDJ-SECBINFHSA-N 197.209 1.259 0 30 ADAC c1ccc2c(c1)NCc1nccn1-2 39113737 MFLWIBLSNKMIHW-UHFFFAOYSA-N 171.203 1.798 0 30 ADAC C[C@H](CO)c1ccc2c(c1)OCO2 41201175 NDMHYKOBRCUQNN-SSDOTTSWSA-N 180.203 1.511 0 30 ADAC C=Cc1c[nH]cc1C(=O)OC 45800824 XAUVQUZQYJUCPF-UHFFFAOYSA-N 151.165 1.444 0 30 ADAC C1CCC2(C1)COC2 59801953 NTMUDPWGPGZGQW-UHFFFAOYSA-N 112.172 1.577 0 30 ADAC OC[C@@H]1CCO[C@H]1c1ccccc1 86251649 KZNWVYVXVUJXCU-QWRGUYRKSA-N 178.231 1.757 0 30 ADAC in-vitro C[C@@H](N)C[C@@H]1C=CCC1 1996494 DRGNKKDXSGEIPC-HTQZYQBOSA-N 125.215 1.690 0 30 ADAC CCCCCC(=O)NC[C@H](C)O 5820111 WEJHDPCZRFVRCX-QMMMGPOBSA-N 173.256 1.064 0 30 ADAC C[C@@H]1CC(=O)[C@H](C)C1 6038045 UKJQTRVEZWBIRE-NTSWFWBYSA-N 112.172 1.622 0 30 ADAC in-vitro O=Cc1c[nH]c(-c2ccc[nH]2)c1 45793321 QIANXWZQRAOBNF-UHFFFAOYSA-N 160.176 1.822 0 30 ADAC N[C@@H]1CCCOc2cc(F)ccc21 62566854 BJCYFFSBGOZDJK-SECBINFHSA-N 181.210 1.998 0 30 ADAC in-vitro CC[C@@H](N)c1c(C)noc1C 74342927 YFFYOGPQXYFJPB-SSDOTTSWSA-N 154.213 1.701 0 30 ADAC in-vitro C[C@@H]1C[C@@H](N)CCS1 75524152 RLOPZAYMZJSOKM-RITPCOANSA-N 131.244 1.229 0 30 ADAC CC1(C)C[C@H]1CC(=O)O 84253889 VFUARBOQJAZFBL-RXMQYKEDSA-N 128.171 1.507 0 30 ADAC in-vitro C[C@H]1CNCC(C)(C)C1 95348216 CDUQWBAPFRDIKZ-SSDOTTSWSA-N 127.231 1.642 0 30 ADAC in-vitro [O-][n+]1cc(Cl)cc(Cl)c1S 100285735 ZSLIWLIPOXEPSC-UHFFFAOYSA-N 196.058 1.916 0 30 ADAC N[C@@H]1C[C@H]2C[C@H]1c1ccccc12 100681261 NVPNUMDAUYTNLJ-PPKCKEKNSA-N 159.232 1.989 0 30 ADAC CCC(CC)(CCC(=O)O)[N+](=O)[O-] 221914190 UOZCIFXMYHWEMR-UHFFFAOYSA-N 189.211 1.687 0 30 ADAC CCn1ncc2cc(O)ccc2c1=O 536960201 WXLXBYSBPYZYRI-UHFFFAOYSA-N 190.202 1.122 0 30 ADAC c1ccc([C@]23CNC[C@H]2COC3)cc1 642882332 SJTCAJXGUVEVBN-NWDGAFQWSA-N 189.258 1.174 0 30 ADAC CC1(C)CC[C@H](F)[C@H]1O 958718575 QRGNCPPWBPTECX-NTSWFWBYSA-N 132.178 1.505 0 30 ADAC O=[N+]([O-])/C=C1\CCCN1CC1CC1 31361504 JGZSQTNMSGRPHP-VQHVLOKHSA-N 182.223 1.610 0 30 ADAC Cc1cc(N)c2nccn2c1 36242303 DQERFXGFYWNPLC-UHFFFAOYSA-N 147.181 1.225 0 30 ADAC COC(=O)c1cc2ccccn2c1N 39083554 IDDIZEISJWTMLD-UHFFFAOYSA-N 190.202 1.308 0 30 ADAC C[C@H]1CNCCN(CC(F)(F)F)C1 49661318 KLXSUVBLCNNWDK-ZETCQYMHSA-N 196.216 1.090 0 30 ADAC NCC(=O)Sc1ccccc1 80675553 IMDXGRMZBHJCQZ-UHFFFAOYSA-N 167.233 1.264 0 30 ADAC CC(=O)c1cnn(CC2CCC2)c1 83841964 VOSRWRCCSDKDRW-UHFFFAOYSA-N 178.235 1.886 0 30 ADAC Cc1nc(Cl)nc2c1CNCC2 95642183 UQGMAVPWQITSAU-UHFFFAOYSA-N 183.642 1.084 0 30 ADAC N[C@H]1CCc2c(C(=O)O)cccc21 104668175 VUTOUUUHDLJNEM-VIFPVBQESA-N 177.203 1.331 0 30 ADAC CC[C@H](C)[C@@H](O)C[C@@H](C)O 142497911 FNWJZNQLNMUDGE-RNJXMRFFSA-N 146.230 1.164 0 30 ADAC Cc1nc(N)ccc1C(F)F 238550141 ILAYSDYAXVQCNS-UHFFFAOYSA-N 158.151 1.910 0 30 ADAC O=C(O)c1ccc(O)c2cnccc12 238671733 BESWMYJOHAAZRV-UHFFFAOYSA-N 189.170 1.639 0 30 ADAC CC=CNC(C)(C)C 2265219830 DWNKWLDUVCHXTD-UHFFFAOYSA-N 113.204 1.908 0 30 ADAC COC(=O)N1C(=O)O[C@@H]2CCC[C@@H]21 2265352163 UHSJDBVEQDBTAO-NTSWFWBYSA-N 185.179 1.126 0 30 ADAC COC(=O)[C@@H](C)Nc1ccccc1 244091 RBAUAHIPDXKQJI-MRVPVSSYSA-N 179.219 1.660 0 30 ADAC OC(=S)Nc1ccc(O)cc1 14505297 DSFUUKQWELUESV-UHFFFAOYSA-N 169.205 1.647 0 30 ADAC CN[C@@H]1COc2cc(O)ccc21 19257048 YSAUXUWECNKJPT-MRVPVSSYSA-N 165.192 1.045 0 30 ADAC CN1c2ccccc2[C@]2(C)CCN[C@H]12 32223317 GYAREJMRCDWFCZ-NEPJUHHUSA-N 188.274 1.714 0 30 ADAC CCO[P@@](C)(=O)CCCN 34115446 BFMKMKPANRDAFF-SNVBAGLBSA-N 165.173 1.280 0 30 ADAC CC[C@@H](C)[C@@H](C)CN 37745486 RAGDXPNFHKXRDH-RQJHMYQMSA-N 115.220 1.627 0 30 ADAC CC(=O)c1ccc(N(C)C)cn1 39071536 IYQKIZCYJUVVAE-UHFFFAOYSA-N 164.208 1.350 0 30 ADAC COC(=O)N(C)CC(F)(F)F 39139122 BLBROMRZRKVBKM-UHFFFAOYSA-N 171.118 1.247 0 30 ADAC CCCc1nc(C)c(N)s1 50308359 CHQABGIGGXRXPB-UHFFFAOYSA-N 156.254 1.986 0 30 ADAC in-vitro C[C@@H](N)c1ccc(CN(C)C)cc1 58019896 PFXFWYKBVKMVLY-SECBINFHSA-N 178.279 1.768 0 30 ADAC Cc1ccc([C@H]2CCNC2=O)cc1 58518795 UULDUVQNJCCRSJ-SNVBAGLBSA-N 175.231 1.599 0 30 ADAC O[C@H]1CCC[C@@H](C2CCOCC2)C1 70774286 KWGYQRYXKBCITJ-MNOVXSKESA-N 184.279 1.964 0 30 ADAC O=C(O)[C@@H]1CCCC[C@H]1F 76577222 HMVYPUQYKYGDNE-PHDIDXHHSA-N 146.161 1.599 0 30 ADAC Cc1cccnc1C(C)(C)C(=O)O 113185122 VYMPUOLBIZXWJF-UHFFFAOYSA-N 179.219 1.752 0 30 ADAC CC(=O)[C@@](C)(N)Cc1ccccc1 142979872 PDPZPPUPQUQCNS-NSHDSACASA-N 177.247 1.536 0 30 ADAC N[C@@H]1CCC[C@H]1[C@H]1CCCO1 256069222 GBKSOGYFZFKRNV-IWSPIJDZSA-N 155.241 1.293 0 30 ADAC OC[C@]12C[C@@H]1CCC2(F)F 2265384672 HPMUAPGJCSBQNY-NTSWFWBYSA-N 148.152 1.414 0 30 ADAC CCCCCCOC(=O)[C@@H](C)O 2567759 KDPXOGYCOOUWOS-MRVPVSSYSA-N 174.240 1.491 0 30 ADAC Cc1nc2cccc(N)c2nc1C 5330524 HPHATBFPSZWBQQ-UHFFFAOYSA-N 173.219 1.829 0 30 ADAC COc1cc(C)c(C=O)c(O)c1C 13484858 KDUUURSYZCGUBI-UHFFFAOYSA-N 180.203 1.830 0 30 ADAC C[C@@H]1CCc2nccn2C1 18554781 SPWPDBBFHMVOHM-SSDOTTSWSA-N 136.198 1.465 0 30 ADAC COc1cc(F)c([C@H](C)N)c(F)c1 37903238 QMTBJBIVEQEOIX-YFKPBYRVSA-N 187.189 1.993 0 30 ADAC Nc1ccc2cccnc2c1N 39119814 UUCNOUOCQLCWFP-UHFFFAOYSA-N 159.192 1.399 0 30 ADAC CC(=O)N[C@H](CO)C1CCCCC1 39126021 INHYLIUEQMBMHS-SNVBAGLBSA-N 185.267 1.064 0 30 ADAC NCCC[C@@H]1CCCC[C@@H]1O 76592448 BJYNTHACALEJGC-IUCAKERBSA-N 157.257 1.276 0 30 ADAC in-vitro O[C@@H](CF)COc1ccccc1 138797268 SXNKJLLKDWVVLG-QMMMGPOBSA-N 170.183 1.396 0 30 ADAC in-vitro O=C1[C@@H]2C=CC[C@@H]2C1(Cl)Cl 196680048 XVWQLXKSVCMLBE-UHNVWZDZSA-N 177.030 1.935 0 30 ADAC O=C1CCC[C@]23OCC[C@H]2C[C@@H]13 238594466 HIDDPGVSIZLTMV-NRPADANISA-N 166.220 1.535 0 30 ADAC COc1cc2c[nH]nc2cc1N 259401104 LLZFLQXIAXVOJH-UHFFFAOYSA-N 163.180 1.154 0 30 ADAC OCC1([C@H]2CCCO2)CCC1 686737213 JWCYZIVRBGBNPI-MRVPVSSYSA-N 156.225 1.328 0 30 ADAC CC(C)(C)C1OCCO1 397814 ZJINNOYGAUCFHL-UHFFFAOYSA-N 130.187 1.405 0 30 ADAC O[C@@H]1C=C(Br)CC1 21994686 GGHCCUASGPOKOK-YFKPBYRVSA-N 163.014 1.420 0 30 ADAC COc1cc(O)cc(C)n1 32134659 NSQNHJPIFYIDIH-UHFFFAOYSA-N 139.154 1.104 0 30 ADAC CC(=O)[C@H](F)C(C)(C)C 39068608 BOIPPXIHAFPCTR-LURJTMIESA-N 132.178 1.960 0 30 ADAC O=C1C=CCC[C@H]2CC=CCN12 39081789 UULMJXPXAOCQMH-VIFPVBQESA-N 163.220 1.494 0 30 ADAC NC1C[C@H]2CC[C@@H]2C1 66054794 RCJIJEPMHWIWEU-PHDIDXHHSA-N 111.188 1.134 0 30 ADAC Cc1ccc(-n2ccc(CN)n2)cc1 82636008 AZQXSFPSNFLQCD-UHFFFAOYSA-N 187.246 1.639 0 30 ADAC Cc1cc(C[C@@H]2CCCC2=O)n(C)n1 84245521 JQCPGQVJZMXZRB-VIFPVBQESA-N 192.262 1.640 0 30 ADAC N[C@H](CO)c1cccc(OC2CC2)c1 108373437 XABNHNHVNLUTIS-LLVKDONJSA-N 193.246 1.220 0 30 ADAC C[C@@](O)(CCO)c1ccccc1 114917384 BQNJVHGCZBNKBG-SNVBAGLBSA-N 166.220 1.277 0 30 ADAC CC(=O)c1nn(C(C)C)c(C)c1O 115332628 KGDOGTQPNHYCOA-UHFFFAOYSA-N 182.223 1.681 0 30 ADAC CCc1cnc(Br)[nH]1 140261589 DCDZTQJZFVUPJY-UHFFFAOYSA-N 175.029 1.735 0 30 ADAC COC(C)(C)C1(C(=O)O)CC1 223805993 NURQAGMTNGGIJC-UHFFFAOYSA-N 158.197 1.276 0 30 ADAC CC(C)(C)OC(=O)N1CC=C[C@@H](N)C1 238146270 ZXSCVNNZVDRAKW-MRVPVSSYSA-N 198.266 1.121 0 30 ADAC CCO[C@@H]1CC(=O)[C@H]1SC 238855876 TUSXRUYHRHPWEQ-RNFRBKRXSA-N 160.238 1.096 0 30 ADAC in-vitro NC1([C@@H]2CCCCO2)CCC1 258036267 OEPYQUPBIZCGEN-QMMMGPOBSA-N 155.241 1.437 0 30 ADAC C[C@@H](O)CC(F)F 1998511 CTEKRDCXQUAXMK-GSVOUGTGSA-N 110.103 1.022 0 30 ADAC C/C=C/C(C)(C)O 5132782 OWVUFBAJXKEVBE-SNAWJCMRSA-N 100.161 1.333 0 30 ADAC CCOC(=O)/C=C(/CC)OC 34067763 LPJVQUPDHTWUIO-SREVYHEPSA-N 158.197 1.490 0 30 ADAC Cc1ccc(N)cc1NC=O 39048738 TZXNQOKMJUEVBI-UHFFFAOYSA-N 150.181 1.146 0 30 ADAC COc1ccc([C@H]2CCNC2)cc1F 49811481 ZGMOAKSZDKNKTF-VIFPVBQESA-N 195.237 1.911 0 30 ADAC CC(C)n1cc2c(n1)C[C@@H](N)CC2 78206498 PAXCZFUKVTWYOS-VIFPVBQESA-N 179.267 1.280 0 30 ADAC in-vitro CC(=O)[C@H]1COc2ccccc2C1 83798474 UYKNUEWTYCVFRX-SNVBAGLBSA-N 176.215 1.827 0 30 ADAC COc1cc(CN)c(Cl)cn1 95642414 NCZDSVWOFYUUHX-UHFFFAOYSA-N 172.615 1.202 0 30 ADAC C1COC[C@@H](OC[C@@H]2CCCO2)C1 206547702 BVWNCQLYAXWONP-UWVGGRQHSA-N 186.251 1.361 0 30 ADAC NC[C@H]1CCC2(CCCC2)O1 229262933 DEHBWYJUBPJWKU-MRVPVSSYSA-N 155.241 1.437 0 30 ADAC CC(F)(F)c1cncc(CN)c1 238208149 IZEDPMXVVXOKPW-UHFFFAOYSA-N 172.178 1.652 0 30 ADAC O=C1CCc2c1ccc(F)c2O 238723690 PXUYVMHITIFBTQ-UHFFFAOYSA-N 166.151 1.660 0 30 ADAC O[C@H]1C=CS[C@@H](C(F)(F)F)C1 238856169 VFAZVUGCXOOGQN-CRCLSJGQSA-N 184.182 1.929 0 30 ADAC Cc1ccc([S@](=O)CCN)cc1 40954708 WNWWWTAJIGRYEU-LBPRGKRZSA-N 183.276 1.061 0 30 ADAC COc1nccc2c1cc(C=O)n2C 75579612 SPGJQQCLGPOANH-UHFFFAOYSA-N 190.202 1.394 0 30 ADAC Cc1cn(C(=O)OC(C)(C)C)cn1 80232267 SBPXDNQPLPAQME-UHFFFAOYSA-N 182.223 1.975 0 30 ADAC O=C(O)c1cccc2c1CCOC2 82397963 WCQTUZFPQWILBP-UHFFFAOYSA-N 178.187 1.458 0 30 ADAC NCc1coc(C(F)(F)F)n1 212233635 NCDGBPNIPDNTIN-UHFFFAOYSA-N 166.102 1.152 0 30 ADAC O=C(O)[C@@H]1CC[C@H](C2CC2)C1 258539274 OIRDPYBJZUMZTQ-JGVFFNPUSA-N 154.209 1.897 0 30 ADAC CC(C)(C)OC(=O)[C@H]1NCC12CCC2 306723510 RYAGOFRERGWKGM-MRVPVSSYSA-N 197.278 1.470 0 30 ADAC CCCN(CCC)C(N)=O 1845949 KTKDYVVUGTXLJK-UHFFFAOYSA-N 144.218 1.187 0 30 ADAC CN(C)C=NCCc1ccccc1 11612786 KPDUVWBTRFPCGC-UHFFFAOYSA-N 176.263 1.819 0 30 ADAC C[C@H](O)CN1Cc2ccccc2C1 21995234 DBQROGVTYKYREZ-VIFPVBQESA-N 177.247 1.383 0 30 ADAC CCN1CCN(C(C)(C)C)CC1 33891555 AJYSBOVXXZMAGI-UHFFFAOYSA-N 170.300 1.422 0 30 ADAC CC[C@@H](N)COc1ccccc1 39089582 VKNIDSRZBZQPAH-SECBINFHSA-N 165.236 1.803 0 30 ADAC in-vitro CC[C@H](C)CC(=O)C(=O)O 51690036 BJWNVXXCJVKCNL-YFKPBYRVSA-N 144.170 1.076 0 30 ADAC C[C@H](O)c1ccns1 73657682 IBQOBJBPEDHKFL-BYPYZUCNSA-N 129.184 1.196 0 30 ADAC Clc1[nH]nc2ncncc12 82171023 ZNOXPYALDZGQSW-UHFFFAOYSA-N 154.560 1.006 0 30 ADAC C[C@H](N)Cc1c[nH]c2cccnc12 83272360 RTEWTWJIPDTMEV-ZETCQYMHSA-N 175.235 1.453 0 30 ADAC CC[C@@]1(C(=O)O)CCC[C@@H]1O 83305069 CVVWRZXUNAHARU-POYBYMJQSA-N 158.197 1.012 0 30 ADAC CC(=O)N(C)c1nc2ccccc2[nH]1 95923462 DEGXSLMNSQQPKO-UHFFFAOYSA-N 189.218 1.546 0 30 ADAC COC(=O)[C@H]1CCCC[C@H](OC)C1 261022651 HAUFPMNGCSIVQG-IUCAKERBSA-N 186.251 1.755 0 30 ADAC O=C1CCC[C@H]2CSC[C@H]12 675050311 PJICDSLVAPPMNU-BQBZGAKWSA-N 156.250 1.719 0 30 ADAC COC(=O)[C@@H](C)Nc1ccc(C)cc1 244098 HMALPGPQEAWBKH-SECBINFHSA-N 193.246 1.968 0 30 ADAC biogenic C[C@H]1C[C@H](O)c2ccccc2O1 1638053 DWBIZQGILMWHRS-CBAPKCEASA-N 164.204 1.891 0 30 ADAC C[C@H](NO)c1ccccn1 8700249 PRVMDFCARKTSAK-LURJTMIESA-N 138.170 1.121 0 30 ADAC CC(C)c1nnc2ccc(C=O)cn12 35837297 NSYUIEIIQDSMID-UHFFFAOYSA-N 189.218 1.665 0 30 ADAC C[C@@](O)(CN)C1CCCCCC1 82855693 QQMUXFKEMXNEIB-SNVBAGLBSA-N 171.284 1.667 0 30 ADAC C[C@@H](N)c1ccncc1F 83570789 CKEIEOLXLLJFSA-RXMQYKEDSA-N 140.161 1.240 0 30 ADAC in-vitro CC1(C)C[C@H](CN)C(C)(C)O1 86927189 QAPFLMUWGDXSQQ-SSDOTTSWSA-N 157.257 1.539 0 30 ADAC CCC[C@H](OC)[C@@H](COC)OC 96327963 CYRZKNXBEJFRKM-DTWKUNHWSA-N 176.256 1.463 0 30 ADAC CCOC(=O)[C@@H](C)c1ncccc1F 98210208 NHJAGSGKFHHLKU-ZETCQYMHSA-N 197.209 1.887 0 30 ADAC in-vitro O=c1[nH]ncc2ccc(Cl)cc12 138030740 VJSOCOJRMFEPOH-UHFFFAOYSA-N 180.594 1.577 0 30 ADAC CCCC(=O)O[C@@H](C)[C@@H](C)O 141482163 CMZLDPHMYGCLEY-RQJHMYQMSA-N 160.213 1.099 0 30 ADAC CCOC(=O)[C@H](F)C1CCC1 261198971 WLAXZPWDTYMHAX-SSDOTTSWSA-N 160.188 1.688 0 30 ADAC CS(C)(=O)=Nc1cccnc1 307582842 WIBVPBDFKFWUEG-UHFFFAOYSA-N 170.237 1.441 0 30 ADAC CCOC(=O)c1ccc(N)cc1O 3638197 BEZQTEBPMMEPNB-UHFFFAOYSA-N 181.191 1.151 0 30 ADAC in-vitro O=C(O)CC[C@H]1CCC(=O)C1 5189877 HEUDYJVJGYXYLX-ZCFIWIBFSA-N 156.181 1.220 0 30 ADAC CCOC(=O)[C@@H]1CC(C)=NN=C1C 16887758 DWKRSEJTEMBJCE-MRVPVSSYSA-N 182.223 1.406 0 30 ADAC CC(C)OCCCCN 19266545 CRGNMXJCFVVNLK-UHFFFAOYSA-N 131.219 1.150 0 30 ADAC O=C1c2ccccc2C[C@H]1F 37637114 UUDYBRGMAFZKMY-MRVPVSSYSA-N 150.152 1.764 0 30 ADAC in-vitro COc1nc(C(C)C)cnc1C 38842482 XAODRCOHPUSQSU-UHFFFAOYSA-N 166.224 1.917 0 30 ADAC c1ncn2cc3c(cc12)OCO3 39081646 SNVMQTUATJLLIQ-UHFFFAOYSA-N 162.148 1.063 0 30 ADAC N[C@@H]1CCC[C@H](c2ncc[nH]2)C1 39132728 XYUIQMMADDPZLD-JGVFFNPUSA-N 165.240 1.395 0 30 ADAC C[C@H](CCNC(N)=O)c1ccccc1 60394274 ASAFKSOZJWWMNN-SECBINFHSA-N 192.262 1.849 0 30 ADAC in-vitro CCCCC[C@H]1C(=O)NN=C1COC 100397322 BDBJCDGXOALHDK-MRVPVSSYSA-N 198.266 1.315 0 30 ADAC COC(=O)[C@H]1Cc2ccc(F)cc2N1 215990750 TVVUNKCOKJKNIJ-SECBINFHSA-N 195.193 1.335 0 30 ADAC OCc1ccc(C(F)(F)F)c(F)n1 307533242 NYMSHXGRSDBYLO-UHFFFAOYSA-N 195.115 1.732 0 30 ADAC COC(=O)c1cc(O)nc(Cl)c1 17301138 PCBFRIARRJKZPM-UHFFFAOYSA-N 187.582 1.227 0 30 ADAC C=CS(=O)(=O)C(C)(C)C 33834599 WWSRTAZVNIIQSD-UHFFFAOYSA-N 148.227 1.343 0 30 ADAC in-vitro CCOC(=O)C[C@@H](N)CC(C)(C)C 36459231 BYCLFRCPJXXKDT-MRVPVSSYSA-N 187.283 1.703 0 30 ADAC O=C(Cc1ccccc1)[C@@H]1CCCO1 38127047 JIXMTHYSMVUUBS-LBPRGKRZSA-N 190.242 1.977 0 30 ADAC CC(=O)N(C)C1=NC(C)(C)CS1 38312560 JAKVZUUWIDIFRU-UHFFFAOYSA-N 186.280 1.346 0 30 ADAC OC12CC[C@@H]3CC[C@@H](CC1)N32 39059435 GRVKAFMYXDZTFD-YUMQZZPRSA-N 153.225 1.096 0 30 ADAC C[C@@H]1C(N)=NC[C@H]2CCC[C@@H]21 39090913 FAGKEMJUWBXDFF-XLPZGREQSA-N 152.241 1.410 0 30 ADAC CC1=C(C(C)C)CCS1(=O)=O 39104780 OKKKOCKDSZUHDM-UHFFFAOYSA-N 174.265 1.735 0 30 ADAC COc1ccc2[nH]c(N)cc2c1 75067598 RNFBAMOIYQNYCB-UHFFFAOYSA-N 162.192 1.759 0 30 ADAC in-vitro O[C@H]1C[C@H]2C[C@H]1CC21CC1 219360987 GWSLRCMNJUXYTP-RNJXMRFFSA-N 138.210 1.557 0 30 ADAC COC(=O)[C@H]1CCCCC[C@@H](O)C1 238322721 FMQBDFZRGHAIKL-DTWKUNHWSA-N 186.251 1.491 0 30 ADAC CO[C@@H]1C[C@@H]2CC(=O)C[C@@H]21 238366812 YXCRUKFBMHBVMQ-APQOSEDMSA-N 140.182 1.000 0 30 ADAC COC(=O)[C@@H]1CCC[C@H](O)CC1 257837615 LIRAWKPKNNUTME-SFYZADRCSA-N 172.224 1.101 0 30 ADAC CCc1ncc(F)cc1N 306949781 XDCJXNMBXFIDGM-UHFFFAOYSA-N 140.161 1.365 0 30 ADAC O=C(O)C[C@@H]1C[C@H]1C(F)(F)F 642879448 NQISNDXNSIXNCQ-IUYQGCFVSA-N 168.114 1.660 0 30 ADAC CCCCNC(=O)c1ncccc1O 2004440 OWPOMFAYGIXICK-UHFFFAOYSA-N 194.234 1.317 0 30 ADAC CCCC[C@H](O)[C@H]1CCCC1=O 5821896 DYVAUIYAEICDNS-BDAKNGLRSA-N 170.252 1.907 0 30 ADAC c1cnc(NCC2CC2)nc1 20022348 JKAPMYTVHIFXIG-UHFFFAOYSA-N 149.197 1.299 0 30 ADAC Cc1cccc2c1[S@](=O)CCC2=O 32206383 GWEAWDSZMKACGO-ZDUSSCGKSA-N 194.255 1.689 0 30 ADAC Cc1csc([C@H]2CCNC2)n1 38877153 ACPQVAZLVXNZMH-ZETCQYMHSA-N 168.265 1.528 0 30 ADAC COc1cccc2c1CC[C@H]2C(=O)O 41205837 CMRDEBQEQQRVER-SECBINFHSA-N 192.214 1.810 0 30 ADAC NC[C@H](CO)c1cccc(Cl)c1 71499720 YGPBQEOFGNZSSO-MRVPVSSYSA-N 185.654 1.375 0 30 ADAC in-vitro O=C(O)/C(F)=C/C1CC1 86722459 DNMPLTOFLDHJDO-HYXAFXHYSA-N 130.118 1.334 0 30 ADAC Cn1cc(CC(=O)OC(C)(C)C)cn1 95347947 CHYJXIWXRRCCAG-UHFFFAOYSA-N 196.250 1.304 0 30 ADAC in-vitro O=C(O)[C@@H]1CC[C@H](OC(F)F)C1 219565607 GOXRNYGEOBRHIS-UHNVWZDZSA-N 180.150 1.479 0 30 ADAC C[C@](O)(CN)[C@@H]1C[C@H]2CC[C@H]1C2 300901145 IYFJKAPPHGIUEM-QEYWKRMJSA-N 169.268 1.132 0 30 ADAC C[C@@]1(C(F)F)C[C@H]1C(=O)O 575534017 MNXQTVZTEQQCRH-BBIVZNJYSA-N 150.124 1.362 0 30 ADAC COC(=O)C1=CCC(C)(C)OC1 584625541 MWQVTOYMGMRQEY-UHFFFAOYSA-N 170.208 1.285 0 30 ADAC Cc1cc2ccccn2c1CCN 1842318 KNSBRGGQIDZCCQ-UHFFFAOYSA-N 174.247 1.749 0 30 ADAC C1CC[C@@H](OC[C@@H]2CCOC2)OC1 33606671 CHEXWZJKOMVFBQ-NXEZZACHSA-N 186.251 1.566 0 30 ADAC CC(=O)c1cc(Br)no1 34109506 NMCSUHDGEHKCQH-UHFFFAOYSA-N 189.996 1.640 0 30 ADAC in-vitro CN[C@@H]1CCC[C@@H](OC)C1 34304470 BWXJXHZSSYDVQB-HTQZYQBOSA-N 143.230 1.163 0 30 ADAC C=COCCN(CC)CC 34380611 PLWQJHWLGRXAMP-UHFFFAOYSA-N 143.230 1.488 0 30 ADAC CC(C)c1nc[nH]c(=O)c1Cl 34504166 BFLKFVOOUSQCBO-UHFFFAOYSA-N 172.615 1.547 0 30 ADAC C1Cc2oc(C3CC3)nc2CN1 38540990 PLGFSSVTTXZIBP-UHFFFAOYSA-N 164.208 1.198 0 30 ADAC CC(=O)C1(C)CCC1 39067154 BCONMNLEVXRWTI-UHFFFAOYSA-N 112.172 1.766 0 30 ADAC CC(=O)C1(N2CCCCC2)CC1 39072153 QFOKCZMBDIFPHK-UHFFFAOYSA-N 167.252 1.594 0 30 ADAC [CH2-]c1oc2ccccc2[n+]1C 39079824 FKIFNKFRCWNPOT-UHFFFAOYSA-N 147.177 1.439 0 30 ADAC NC[C@H]1CCC[C@H](CNC(=O)O)C1 39129700 ZRDRLCWQDMIXFB-YUMQZZPRSA-N 186.255 1.019 0 30 ADAC OCCOC1CCCCCC1 44236930 TUVJLWGFBZFSCM-UHFFFAOYSA-N 158.241 1.718 0 30 ADAC O=C(O)c1ccc2[nH]cc(Cl)c2n1 44712899 JGSIZSKEMQQNFL-UHFFFAOYSA-N 196.593 1.915 0 30 ADAC CC(C)(CN)C1CCOCC1 74342227 QEOQBRVOQFQFEF-UHFFFAOYSA-N 157.257 1.398 0 30 ADAC O=C(O)[C@@H]1Cc2ccc(Cl)nc2C1 145993296 SPGXGBUTWOUFLF-ZCFIWIBFSA-N 197.621 1.534 0 30 ADAC CNCc1ccnc2[nH]ccc12 200137258 MDYGMJVFLGXWGM-UHFFFAOYSA-N 161.208 1.282 0 30 ADAC O=C(O)CC1C[C@@H]2C[C@H]2C1 211722945 VFLUKLONYOJQIH-RNFRBKRXSA-N 140.182 1.507 0 30 ADAC CC(C)[C@H](N)[C@@H](CO)C(C)C 238856352 VSHCEUIAWHCTNY-IUCAKERBSA-N 159.273 1.234 0 30 ADAC c1cnc2cnncc2c1 1847612 GIVUQTUKKWDKHE-UHFFFAOYSA-N 131.138 1.025 0 30 ADAC Cc1ccc(C2OCC(O)CO2)cc1 1855082 IIDQVIGMKXQUDM-UHFFFAOYSA-N 194.230 1.401 0 30 ADAC in-man CCCN(C)C1CC1 5832590 HFFBUTJCQGSVLC-UHFFFAOYSA-N 113.204 1.491 0 30 ADAC CCCc1[nH]c(=S)[nH]c(=O)c1C 17837899 QXMXPBXTCHPYTR-UHFFFAOYSA-N 184.264 1.693 0 30 ADAC Cc1ncnc2cccnc12 24602648 ZMENDMAMYVBZMD-UHFFFAOYSA-N 145.165 1.333 0 30 ADAC Cc1cncc2cccn12 32169152 GCXGRZISVBCADH-UHFFFAOYSA-N 132.166 1.643 0 30 ADAC endogenous,in-man Cc1nc2cscc2[n+]([O-])c1C 39114277 DLQNUUQLNLVDSY-UHFFFAOYSA-N 180.232 1.547 0 30 ADAC C[C@H](N)[C@H](c1ccccc1)N(C)C 42900859 LMTBPLOIFJDYEV-GXSJLCMTSA-N 178.279 1.637 0 30 ADAC in-vitro C1CO[C@H](C[C@H]2CCCN2)C1 69841578 NDVXMXRPJYOFMD-BDAKNGLRSA-N 155.241 1.308 0 30 ADAC C=C1CC[C@H](C(=O)OC)[C@@H]1C 142663497 UTBPRCUMAFZJJQ-SFYZADRCSA-N 154.209 1.762 0 30 ADAC C[Si](C)(C)C[C@@H](CN)CC(=O)O 195381568 WVXKDLMEWYLCPU-SSDOTTSWSA-N 189.331 1.374 0 30 ADAC CCN(CC)c1ncncc1C 196411057 FJTDEWVLIZZPQW-UHFFFAOYSA-N 165.240 1.631 0 30 ADAC O=C1CCCC1(F)F 202708681 CQIJELIGXJMXCE-UHFFFAOYSA-N 120.098 1.375 0 30 ADAC C[C@@]1(CC(=O)O)CCCO1 205244694 FKCOAUUNSXDIGB-ZETCQYMHSA-N 144.170 1.030 0 30 ADAC COC(=O)c1nccn2cccc12 257984812 KAPPGBJSXRQULN-UHFFFAOYSA-N 176.175 1.121 0 30 ADAC C[C@H]1CNC[C@H](C(=O)OC(C)(C)C)C1 299805405 MPKJLVGZCOSWED-RKDXNWHRSA-N 199.294 1.574 0 30 ADAC CCN(C(N)=S)C1CCCCC1 22167825 VGBZVQGJJBVFAS-UHFFFAOYSA-N 186.324 1.885 0 30 ADAC in-vitro O=C(O)[C@]1(O)CCCc2ccccc21 40733899 LXPBREXWDRGNSD-NSHDSACASA-N 192.214 1.295 0 30 ADAC CS[C@H](CN)C(C)(C)C 43297882 XYKZQADASBMFQT-ZCFIWIBFSA-N 147.287 1.723 0 30 ADAC in-vitro COc1ccc(CCCO)cc1C 44396228 FVAYPHRAVHGGTC-UHFFFAOYSA-N 180.247 1.929 0 30 ADAC c1coc(C2CC2)n1 58517466 LTZYIPIPFQSUKI-UHFFFAOYSA-N 109.128 1.552 0 30 ADAC CN(C)c1ccc2c(c1)OCC(=O)N2 71790761 XUGGDVPLOUCQFO-UHFFFAOYSA-N 192.218 1.084 0 30 ADAC in-vitro C[C@H](C(=O)O)n1cc2c(n1)CCCC2 75596602 IFGBSYAZXYYDHK-SSDOTTSWSA-N 194.234 1.408 0 30 ADAC O=C(O)c1ccc([C@@H]2CCOC2)cc1 107178435 VYZCMKNCOWQPAD-SNVBAGLBSA-N 192.214 1.889 0 30 ADAC O=C(O)c1ccccc1[C@@H]1CCOC1 107178445 DRUSPOIDJOQEGX-MRVPVSSYSA-N 192.214 1.889 0 30 ADAC CC1(C)COCC[C@H]1CC(=O)O 107406614 ZCMYEZKCZKTQDW-ZETCQYMHSA-N 172.224 1.524 0 30 ADAC CCN/C=C\c1ccc(C)nc1 111895205 DWCXVXSMSLSVHF-SREVYHEPSA-N 162.236 1.970 0 30 ADAC CC1(C)CO[C@H](CCC(=O)O)C1 136267527 QPJLDEFMRCZCEW-SSDOTTSWSA-N 172.224 1.666 0 30 ADAC CC1=C(CO)CCCC1 140759043 HQJRTBCIHIBGOB-UHFFFAOYSA-N 126.199 1.869 0 30 ADAC CC(C)(N)[C@@H](C(=O)O)c1ccccc1 148312794 CSCRCVUJOQDLFJ-SECBINFHSA-N 193.246 1.592 0 30 ADAC in-vitro Cc1nc2cc(Cl)cnc2n1C 197562667 QXBQAOQFZWUMOZ-UHFFFAOYSA-N 181.626 1.930 0 30 ADAC CC1(C)CC[C@@]12CCNC2 306462994 HJVMFQHFXJSCBO-VIFPVBQESA-N 139.242 1.786 0 30 ADAC CC[C@]1(C)CC[C@@H](CN)O1 307234433 DVUGBMIYXKFNQP-JGVFFNPUSA-N 143.230 1.293 0 30 ADAC c1cnc2c(c1)CNC[C@H]1CCCN21 584880290 XHLZWHZPUMPINL-SNVBAGLBSA-N 189.262 1.154 0 30 ADAC in-vitro Cn1cc(CCN)c2cc(O)ccc21 896081 RLDFVSFNVOLFEU-UHFFFAOYSA-N 190.246 1.385 0 30 ADAC c1onc2cc3c(cc12)OCO3 1870459 ICNZKFQVWBRVED-UHFFFAOYSA-N 163.132 1.557 0 30 ADAC N[C@@H](CC1=CCCCC1)C(=O)O 34049684 HENPBTOHCYVWAU-QMMMGPOBSA-N 169.224 1.289 0 30 ADAC C[C@H]1COc2ccccc2[C@@H]1N 35732311 ZZNNYMMLWMBZOR-OIBJUYFYSA-N 163.220 1.715 0 30 ADAC CCCCN(CC)C(O)=S 39124699 MMMFNFQXDMCHLA-UHFFFAOYSA-N 161.270 1.951 0 30 ADAC Clc1ccnc(-c2nnco2)c1 64033666 JUGSHOUGSXWKBQ-UHFFFAOYSA-N 181.582 1.785 0 30 ADAC Cc1cc([C@H]2CCNC2)on1 82407651 UWQBOXVVGPLCRA-ZETCQYMHSA-N 152.197 1.060 0 30 ADAC O=C(O)[C@H]1CN[C@H](c2ccccc2)C1 82889397 ZOLFKBOSDHKUFU-ZJUUUORDSA-N 191.230 1.422 0 30 ADAC O=C(O)c1cc(C2CCC2)no1 84248761 NZCUAOMMUYVSRT-UHFFFAOYSA-N 167.164 1.640 0 30 ADAC CCCOc1cccnc1C(=O)OC 96300645 OBPFEJLGUCRRJB-UHFFFAOYSA-N 195.218 1.657 0 30 ADAC in-vitro Nc1ccc(C(=O)O)c(O)c1Cl 98095393 WPECHGGOGWVDPR-UHFFFAOYSA-N 187.582 1.326 0 30 ADAC in-vitro CCO[C@@H](O)Cc1ccccc1 115956055 BIAIRQIXOFYRHV-SNVBAGLBSA-N 166.220 1.584 0 30 ADAC O=C(O)[C@H]1C[C@@H]2CC[C@@H]21 212134927 GFKDXHYKQUQYFA-ZLUOBGJFSA-N 126.155 1.117 0 30 ADAC CC(=O)c1ccc2[nH]ncc2n1 238070924 VQSUOCVKKBHACF-UHFFFAOYSA-N 161.164 1.161 0 30 ADAC CC(C)C(C(C)C)[C@H](N)C(=O)O 238205871 MALUCTNWVYIMJM-QMMMGPOBSA-N 173.256 1.327 0 30 ADAC in-vitro O=C(O)[C@@H](F)c1cncs1 575455871 UHNRKOVFZHBJRQ-BYPYZUCNSA-N 161.157 1.238 0 30 ADAC CC1(CO)CC2(CCC2)C1 606243235 HVWAMMPBMNKUCM-UHFFFAOYSA-N 140.226 1.949 0 30 ADAC C=CC(=O)O[C@@H](C)CCC 5841388 RNGPDYJPLDLVJI-ZETCQYMHSA-N 142.198 1.904 0 30 ADAC CC1(C)[C@H]2C[C@H](O)[C@](C)(O)C[C@H]21 9214636 AHVKNBRJVKCGKJ-PYHGXSLLSA-N 170.252 1.164 0 30 ADAC Nc1ccc2cccn2c1 18555932 ZGVIEPAFLVPYQU-UHFFFAOYSA-N 132.166 1.522 0 30 ADAC CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)NC=O 22006340 LCCSEGCDUBRRFL-IQJOONFLSA-N 181.279 1.947 0 30 ADAC COCCOc1ccnc(Cl)n1 34172006 SRILHJIMBYGENK-UHFFFAOYSA-N 188.614 1.155 0 30 ADAC OCCCc1cncs1 44396017 IBDYHAAVCMWJNQ-UHFFFAOYSA-N 143.211 1.068 0 30 ADAC COC(=O)[C@H]1[C@@H](C#CCl)C1(C)C 59707531 HWMVHEYJJUNKST-RNFRBKRXSA-N 186.638 1.631 0 30 ADAC O=C(O)C=C1CCOc2ccccc21 81963392 BKMPILQAFUNUBH-UHFFFAOYSA-N 190.198 1.937 0 30 ADAC c1ncc([C@@H]2CCCNC2)s1 82401818 NREKQZQIRFJAGL-SSDOTTSWSA-N 168.265 1.610 0 30 ADAC C[C@@H](O)C(=O)Cc1ccccc1 101269042 RFHRXUDEWBOJCW-MRVPVSSYSA-N 164.204 1.179 0 30 ADAC in-vitro O=C1CC[C@@]2(CCOC2)C1 143792637 OPNVEXLSTZCUOM-MRVPVSSYSA-N 140.182 1.146 0 30 ADAC CCc1c[nH]nc1Cl 147915597 ABOUYZPXVIXZKE-UHFFFAOYSA-N 130.578 1.626 0 30 ADAC CCCCCOB1OCCCO1 195765647 QIGAHIDICZJHNQ-UHFFFAOYSA-N 172.033 1.615 0 30 ADAC C[C@@]1(CO)Cc2ccccc2N1 238855984 ULCJLIVOBQIZIT-JTQLQIEISA-N 163.220 1.406 0 30 ADAC OCc1cc2sccc2[nH]1 4967342 SEHATCDMLOWBIL-UHFFFAOYSA-N 153.206 1.722 0 30 ADAC in-vitro O=Cc1cccc2c1C=CCO2 39060510 SMXJXTATBGRKTK-UHFFFAOYSA-N 160.172 1.905 0 30 ADAC CSc1coc(C=O)c1 39061030 SACDCHFMOVFYKT-UHFFFAOYSA-N 142.179 1.814 0 30 ADAC COCC(=S)N1CCCCC1 39124582 YQLGXGJVNCTSEY-UHFFFAOYSA-N 173.281 1.446 0 30 ADAC CCNC(=O)N(C)c1cccc(N)c1 41022621 MKJCKTSRUKBNIO-UHFFFAOYSA-N 193.250 1.435 0 30 ADAC in-vitro c1ccc(OCc2nc[nH]n2)cc1 60027063 LEAPHQOZVRNMOX-UHFFFAOYSA-N 175.191 1.384 0 30 ADAC CCC[C@@H](O)c1ccn(C)c1 78675530 OYUVJLIWMSPSIG-SECBINFHSA-N 153.225 1.859 0 30 ADAC CC(C)C[C@H]1COCC[C@@H]1N 82405891 DNVHEEWSSDVGKP-IUCAKERBSA-N 157.257 1.396 0 30 ADAC CN[C@H](C)[C@H]1Cc2ccccc21 83123104 BKEIRXMOPJIBGD-LDYMZIIASA-N 161.248 1.934 0 30 ADAC COC(=O)C(F)(Cl)Cl 196166113 CXTXQBGWWMWLCK-UHFFFAOYSA-N 160.959 1.260 0 30 ADAC CCCc1ncc(CN)o1 238230578 OJCBLYPGPOKSJE-UHFFFAOYSA-N 140.186 1.086 0 30 ADAC C[C@H]1CCC[C@@H](CCN(C)C)N1 307335168 CFQFKQJQJSLRMN-UWVGGRQHSA-N 170.300 1.469 0 30 ADAC O[C@H](CC[C@@H]1CO1)c1ccccc1 616582286 LEPCIFRJHUUARG-GHMZBOCLSA-N 178.231 1.899 0 30 ADAC CCc1ccc(N)cc1N 2003745 PTMVFRKAMOUORT-UHFFFAOYSA-N 136.198 1.413 0 30 ADAC C/C=C(\C)CCOC=O 33955119 MVEQBILLHRZAJK-XVNBXDOJSA-N 128.171 1.516 0 30 ADAC C=CSc1nccn1C 34545602 NPJGMEWBUPKOFD-UHFFFAOYSA-N 140.211 1.656 0 30 ADAC O=C(O)C1=CC[C@H]2CC=C[C@@H]12 39066045 ZGFZHGADUSYJDR-RNFRBKRXSA-N 150.177 1.593 0 30 ADAC CCc1nncn1-c1ccc(O)cc1 39373499 JHSYLBPVQVGUNQ-UHFFFAOYSA-N 189.218 1.535 0 30 ADAC Nc1cc2ccsnc-2c1N 45238065 OFXYHTSSFFJDKP-UHFFFAOYSA-N 165.221 1.412 0 30 ADAC c1nc2ccc3s[nH]nc3c2n1 95922881 KVXDUIZYWKQVFH-UHFFFAOYSA-N 176.204 1.568 0 30 ADAC C[C@@H]1SCCNC1=S 104733321 LLDMSTDBOMJNJM-BYPYZUCNSA-N 147.268 1.039 0 30 ADAC C[Si](C)(C)c1cccc(C(=O)O)c1 197277687 IGKYAVPWIPSEPG-UHFFFAOYSA-N 194.306 1.930 0 30 ADAC C=C[SiH](C=C)N(C)[Si](C)(C)C 200073085 WKWOFMSUGVVZIV-UHFFFAOYSA-N 185.419 1.927 0 30 ADAC O=C(O)C1CC(=C2CCC2)C1 691546826 BJEJWVXCBBFNMA-UHFFFAOYSA-N 152.193 1.962 0 30 ADAC Cc1nccnc1OCC(C)C 6069091 IFMWCMUHPVMQDW-UHFFFAOYSA-N 166.224 1.820 0 30 ADAC CSc1cccc(F)n1 19616144 WOOHSSSKQGPGOS-UHFFFAOYSA-N 143.186 1.943 0 30 ADAC C[C@@H](OCCc1ccccc1)C(=O)O 20506718 XGYPBLQQQYXRFN-SECBINFHSA-N 194.230 1.719 0 30 ADAC C[C@@H]1CC2(CCCC2)CN1 21998653 NPBBRURTAYRIQO-MRVPVSSYSA-N 139.242 1.929 0 30 ADAC Cc1[nH]c(=O)cc2ccsc12 30677846 KZSNNLPIFKZLIM-UHFFFAOYSA-N 165.217 1.898 0 30 ADAC in-vitro Cc1ncc(C)n2c(C)nnc12 32200960 ULDJCCFAPSOGGD-UHFFFAOYSA-N 162.196 1.050 0 30 ADAC C/C=C(Cl)/C=C/C(=O)O 38652481 FBHZRIIRIRXHEM-QSDRKMMISA-N 146.573 1.770 0 30 ADAC CO[C@@](C)(C(=O)O)C(C)C 39017217 RJHPIDXWUPJDPE-SSDOTTSWSA-N 146.186 1.132 0 30 ADAC O=C(O)[C@H]1C[C@@H]2CC[C@H]1N=N2 39066415 WKNGFDHYCCSWSC-HCWXCVPCSA-N 154.169 1.074 0 30 ADAC CC(C)(C)c1cc(CN)on1 69970159 RVDSUZZDSIKIBX-UHFFFAOYSA-N 154.213 1.431 0 30 ADAC Clc1ccnc2c1CCNC2 95642698 KJQOPYSRMZFLBH-UHFFFAOYSA-N 168.627 1.381 0 30 ADAC NC[C@@H]1CCOCC12CCC2 107399034 GLTFNYNQFSSZJJ-QMMMGPOBSA-N 155.241 1.152 0 30 ADAC COC1(CC(=O)O)CCCC1 212053912 LWQOYPDVVBMAEZ-UHFFFAOYSA-N 158.197 1.420 0 30 ADAC Cc1nnn(C2CCCC2)c1C=O 257812385 BOIWOBCCSNYVHD-UHFFFAOYSA-N 179.223 1.514 0 30 ADAC CC(C)[C@@H]1CC[C@H](C(=O)O)[C@@H](C)N1 299805537 SPNZXSUREKFZGT-VGMNWLOBSA-N 185.267 1.484 0 30 ADAC NCC[C@@H]1CCC2(CCC2)O1 307471240 WXJJPWGLEPNVCT-QMMMGPOBSA-N 155.241 1.437 0 30 ADAC CC(C)NC(=O)NC=Cc1ccco1 2265233873 BUAJKOQJOHNENW-UHFFFAOYSA-N 194.234 1.958 0 30 ADAC CCC1(CC)SC=CNC1=O 4897610 QLTOWVSLACYBHJ-UHFFFAOYSA-N 171.265 1.879 0 30 ADAC OC[C@@H]1CC2CCC1CC2 5046185 CYJSENHSYHIVTH-HACHORDNSA-N 140.226 1.805 0 30 ADAC CSc1ccc(NC(C)=O)nn1 11738728 TWZKKOCJPNJQQY-UHFFFAOYSA-N 183.236 1.157 0 30 ADAC NCC1[C@@H]2CCCCC[C@@H]12 24458293 CRUCANIYCBTFCJ-HTQZYQBOSA-N 139.242 1.771 0 30 ADAC Cc1[nH]c(=O)c(N)c2ccsc12 30677843 FOWSNMAFJJYSCL-UHFFFAOYSA-N 180.232 1.480 0 30 ADAC in-vitro C[C@@H]1CCc2cncnc2C1 34236305 FSCYBLYYODSGFX-SSDOTTSWSA-N 148.209 1.601 0 30 ADAC CCOC(=O)C1=C(CC)[C@@H](C)[C@@H](O)C1 38338962 DREVCUGHFKSZQM-XCBNKYQSSA-N 198.262 1.657 0 30 ADAC CC1(C)OC[C@H](C(=O)C(F)(F)F)O1 39055239 GZMLZAFJGLIJDA-SCSAIBSYSA-N 198.140 1.269 0 30 ADAC C1=Cn2cc3c(c21)OCO3 39078194 JTXZFKNEHAXGPS-UHFFFAOYSA-N 135.122 1.158 0 30 ADAC c1cnc2c3c(cnc2c1)NCCC3 39124300 GLLZBUARIYKPSA-UHFFFAOYSA-N 185.230 1.988 0 30 ADAC COc1cc2nonc2cc1C 39133555 ZOUSRKSHGATSGZ-UHFFFAOYSA-N 164.164 1.540 0 30 ADAC C[C@H](O)[C@H]1CC(c2ccccc2)=NO1 39593240 QKHZHBZGPDGOAG-GZMMTYOYSA-N 191.230 1.560 0 30 ADAC CCC(CC)(CN)CN(C)C 51214397 IIXQGSCPSKVKFC-UHFFFAOYSA-N 158.289 1.313 0 30 ADAC CC(C)(C)OC(=O)[C@H]1C[C@@H]1C(=O)O 75824205 IQIADELBDBDDAW-WDSKDSINSA-N 186.207 1.049 0 30 ADAC CCOCOc1ccc(CO)cc1 83756218 VXTLFGATOHUJQY-UHFFFAOYSA-N 182.219 1.552 0 30 ADAC CCOC(OCC)[C@@H](N)CC 83824683 NMFZTJOPTRNMGL-ZETCQYMHSA-N 161.245 1.123 0 30 ADAC in-vitro CC(C)(N)[C@@H]1CCCCO1 84303576 DHTOWFGYIUTPJG-ZETCQYMHSA-N 143.230 1.293 0 30 ADAC in-vitro Cc1c(C(F)(F)F)nn(C)c1O 106387005 KUUARKPFDQNEKY-UHFFFAOYSA-N 180.129 1.453 0 30 ADAC O/N=C\c1ccnc(Cl)c1 148532344 MBUWQNLJGDTMRD-WTKPLQERSA-N 156.572 1.543 0 30 ADAC Oc1ccccc1C1(O)CC1 196466650 CWAWONXTLJKHHC-UHFFFAOYSA-N 150.177 1.374 0 30 ADAC O=Cc1cncc(OC(F)(F)F)n1 238543399 VKEMJQLTRVHGMX-UHFFFAOYSA-N 192.096 1.188 0 30 ADAC FC1(F)[C@@H]2CNC[C@@H]2C1(F)F 616573609 GERIVTDMFIZMIH-ZXZARUISSA-N 169.121 1.106 0 30 ADAC COc1cccc(OCC(C)(C)N)c1 20398467 FFQMGXXEWSTOSS-UHFFFAOYSA-N 195.262 1.811 0 30 ADAC NCCC1SCCS1 34213694 ITJHWKQEVUWJII-UHFFFAOYSA-N 149.284 1.141 0 30 ADAC CCOC(=O)[C@@H]1CCC[C@H](C)C1=O 38665658 NZWHHNHROHFCAJ-JGVFFNPUSA-N 184.235 1.555 0 30 ADAC C1=C\n2cccc2C/N=N\C=N/1 39081395 DNPQNNNBTVWBCM-KLHHSJARSA-N 160.180 1.910 0 30 ADAC CO[C@@H](C)c1ccc(N)cc1 40908980 BAMQQXXOBPLAPZ-ZETCQYMHSA-N 151.209 1.976 0 30 ADAC COC[C@@H](N)CCC(F)(F)F 70918013 BEZCJQACWIPNHW-YFKPBYRVSA-N 171.162 1.303 0 30 ADAC C1COCSC1 88260491 QVFHFKPGBODJJB-UHFFFAOYSA-N 104.174 1.097 0 30 ADAC in-vitro Nc1cc(F)c2[nH]ncc2c1 89196636 UTMPXPRCSDSDOK-UHFFFAOYSA-N 151.144 1.284 0 30 ADAC CCC[C@H](C)CC(=O)OC 104151849 VPROXMOZLPCRJN-ZETCQYMHSA-N 144.214 1.986 0 30 ADAC O=C(O)[C@@H]1C[C@@H]1OCc1ccccc1 238668221 RIAXPUGLCKTZFG-ZJUUUORDSA-N 192.214 1.676 0 30 ADAC CC(C)[C@@H]1CC[C@@H](C)C[C@]1(O)CN 238794538 NUGSZQQEORQBRB-VWYCJHECSA-N 185.311 1.768 0 30 ADAC COCC1(C2CCC2)CNC1 390822008 FYQOGJRSBQHDKP-UHFFFAOYSA-N 155.241 1.023 0 30 ADAC O=C1[C@H]2C=CC[C@H]1CCC2 2037540 JBABOCXXIKVIAK-YUMQZZPRSA-N 136.194 1.932 0 30 ADAC CC(C)(C)CO[N+](=O)[O-] 2040182 YJGBGWFCCCQXIM-UHFFFAOYSA-N 133.147 1.241 0 30 ADAC CC(C)CCN(C)N=O 5759054 ZOFBDHIULJKKCB-UHFFFAOYSA-N 130.191 1.646 0 30 ADAC CC(=O)Oc1ccc([C@@H](C)O)cc1 6037110 VZOVSXXHXIMTQX-SSDOTTSWSA-N 180.203 1.665 0 30 ADAC COC(=O)Cc1ccc(OC)cc1O 38973999 DZMQUVMSJAWOTH-UHFFFAOYSA-N 196.202 1.116 0 30 ADAC in-vitro C[C@@H](N)CNc1ccccc1C(=O)O 39084027 DEJXQZSQAOBEHA-SSDOTTSWSA-N 194.234 1.144 0 30 ADAC N[C@@H]1CC[C@@H](Cl)C1 81145414 NXMKGASYERTAAK-RFZPGFLSSA-N 119.595 1.105 0 30 ADAC Cc1cc(O[C@@H]2CCOC2)ccc1N 82452712 IOBCUOVIEIJJOL-SNVBAGLBSA-N 193.246 1.745 0 30 ADAC Fc1ccc([C@H]2CCOCCN2)cc1 82895968 BNEKCPCBIZHQTE-LLVKDONJSA-N 195.237 1.877 0 30 ADAC CC(=O)c1cn(C)nc1C(F)(F)F 83278157 BXPYXUULYZZKNA-UHFFFAOYSA-N 192.140 1.642 0 30 ADAC O=C(O)c1ccccc1NC1COC1 87596712 VLTDNZSOZXOASR-UHFFFAOYSA-N 193.202 1.196 0 30 ADAC O=C(O)c1cccc(OC2CC2)c1 95630095 KGBBMUBEMSGDMM-UHFFFAOYSA-N 178.187 1.926 0 30 ADAC in-vitro C/C=C/CCCN 104556612 AZJUGPLDDAZZTB-NSCUHMNNSA-N 99.177 1.301 0 30 ADAC CC(=O)Nc1cc(C(F)(F)F)no1 149320607 KKHMJANPVRFCAR-UHFFFAOYSA-N 194.112 1.652 0 30 ADAC COc1cc(OC)sn1 196192052 OFZINOXTIHFJEF-UHFFFAOYSA-N 145.183 1.160 0 30 ADAC CCOC(=O)c1cc(O)ncc1C 238259912 GBLWZFJQXPSIAX-UHFFFAOYSA-N 181.191 1.272 0 30 ADAC C/C=C/C(=O)N1CCCCC1 5132739 DEHSTVNSEJEWPR-QHHAFSJGSA-N 153.225 1.575 0 30 ADAC CC[C@@H](C)COC=O 5922177 DWORILFBIRYUDC-ZCFIWIBFSA-N 116.160 1.206 0 30 ADAC COc1nccc2[nH]c(C)cc12 44713093 RVWYSXYDEBWPAO-UHFFFAOYSA-N 162.192 1.880 0 30 ADAC in-vitro C[C@H]1CC(=O)[C@H]1C 88177401 GLVGZXHESDAIMP-WHFBIAKZSA-N 98.145 1.231 0 30 ADAC N[C@@H]1CCc2ccccc2-n2ccnc21 91690974 UMFYXYABQLRNNV-SNVBAGLBSA-N 199.257 1.818 0 30 ADAC in-vitro Cc1cc(F)c(O)c(F)c1 113182922 VNLMUKFUXHUZRK-UHFFFAOYSA-N 144.120 1.979 0 30 ADAC CCC1C(=O)CCCC1=O 116779175 CBYSZLTXXOKQQO-UHFFFAOYSA-N 140.182 1.335 0 30 ADAC CCC(=O)[C@H]1CCCC[C@H]1C(=O)O 135756851 SYPZNRMJHWDYQA-JGVFFNPUSA-N 184.235 1.857 0 30 ADAC CC1(N2CCC2)CCC(N)CC1 675050360 QUINXQDNOPMTFA-UHFFFAOYSA-N 168.284 1.352 0 30 ADAC CC1=C2CC[C@H](C)C[C@]2(O)OC1=O 6037454 LBNWZGLSMCTAQB-WKEGUHRASA-N 182.219 1.368 0 30 ADAC endogenous,in-man CC[C@@H](N)Cc1ccc(OC)cc1 34324707 OKQDJBQNHXBFJH-SNVBAGLBSA-N 179.263 1.975 0 30 ADAC C[C@H](O)Cn1ncc2ccccc21 50526974 VWIIMPQHUMCLTH-QMMMGPOBSA-N 176.219 1.417 0 30 ADAC O=C(O)c1cccc2c1[C@@H](O)CC2 75568306 GUNRRFUGNPPBPH-QMMMGPOBSA-N 178.187 1.364 0 30 ADAC Cc1cc2n(n1)C[C@H](C)CN2 107117253 QBRCWSAZDQPMNE-ZCFIWIBFSA-N 151.213 1.253 0 30 ADAC CC(C)[C@@H](F)CCCN 107272993 CFTGENMVWCOCTI-ZETCQYMHSA-N 133.210 1.719 0 30 ADAC CN[C@H]1C[C@@H]2CCC[C@H](C1)N2C 245228313 PHJLVSUDZVBSFQ-OWUUHHOZSA-N 168.284 1.221 0 30 ADAC O=C(O)C[C@H]1CCC2(CCC2)O1 616582308 MAWUMCVBJWHYSB-SSDOTTSWSA-N 170.208 1.563 0 30 ADAC CC(C)C[C@H](C)[C@@H](N)C(=O)O 1759512 ODXUKGZVQGQZIV-NKWVEPMBSA-N 159.229 1.081 0 30 ADAC CC(C)C[C@@H]1COCCC1=O 76591784 HKJSPEXJVDNONX-MRVPVSSYSA-N 156.225 1.638 0 30 ADAC O=C(O)C[C@H]1Cc2cc(F)ccc2O1 85538301 KTDNCCIJSZFDJR-MRVPVSSYSA-N 196.177 1.604 0 30 ADAC CC(C)(C(N)=O)c1c(F)cccc1F 135736343 ORMGSADVHAMIFV-UHFFFAOYSA-N 199.200 1.728 0 30 ADAC C=CN(C=O)[Si](C)(C)C 196533100 SWODLZQZVPAQBR-UHFFFAOYSA-N 143.262 1.423 0 30 ADAC COc1cc([C@H](C)N)sn1 306315355 ASFGWZAQOIZAQV-BYPYZUCNSA-N 158.226 1.171 0 30 ADAC O[C@H]1C[C@H](OCC(F)(F)F)C1 584880124 GWGXHJNYKIDQDI-URHBZAFASA-N 170.130 1.089 0 30 ADAC C=C(Cl)COC(=O)/C=C/C 2006075 SGDUJTQUQYLRFH-ONEGZZNKSA-N 160.600 1.858 0 30 ADAC CNc1cc(C)c(C)nc1N 2525833 BAGNHJHCCOWUDL-UHFFFAOYSA-N 151.213 1.322 0 30 ADAC in-vitro O=C(O)C(=O)c1ccc(CF)cc1 3646381 LTAAJPOJBSUBGN-UHFFFAOYSA-N 182.150 1.423 0 30 ADAC COc1cc2cc[nH]c2nc1C 16678101 FCDDMCDPVPGFAI-UHFFFAOYSA-N 162.192 1.880 0 30 ADAC in-vitro C[C@H]1COC1(C)C 32210551 ICRKLQDGASQJFT-YFKPBYRVSA-N 100.161 1.431 0 30 ADAC CC[C@H](CO)NC(=O)OCC(C)C 35233715 RGTLSXJKXUYORZ-MRVPVSSYSA-N 189.255 1.140 0 30 ADAC CN1c2ccccc2C[C@@H]1C(=O)O 39116399 AACXATMOEQTZJH-SECBINFHSA-N 177.203 1.132 0 30 ADAC Nc1cccc(C(=O)c2cccnc2)c1 39342848 FOHMCNMHVRYMAK-UHFFFAOYSA-N 198.225 1.895 0 30 ADAC COC(=O)[C@H]1CCCCCC(=O)C1 39401049 VPAHKBSPHQBKIG-QMMMGPOBSA-N 184.235 1.699 0 30 ADAC COCC(=O)CC(C)(C)C 43504826 MJACIKKZBVSNPN-UHFFFAOYSA-N 144.214 1.638 0 30 ADAC COC(=O)[C@@H]1NCCc2sccc21 44592702 RHLSLYPEUMKXNA-MRVPVSSYSA-N 197.259 1.108 0 30 ADAC CCOC(=O)n1nc(C)cp1 45823831 QQJAHNIPOYGXTF-UHFFFAOYSA-N 172.124 1.776 0 30 ADAC Cc1noc(Cl)n1 53749954 QDBFRHGFMDYIIT-UHFFFAOYSA-N 118.523 1.031 0 30 ADAC Cc1ccc([C@@H](O)[C@H](C)N)cc1F 82503313 SXHXFWADRLGSOU-XVKPBYJWSA-N 183.226 1.515 0 30 ADAC CO[C@H](C)[C@H](N)Cc1cccc(C)c1 86575893 IUBWMXKCKORRKT-ZYHUDNBSSA-N 193.290 1.900 0 30 ADAC O=C1CCc2cc(O)c(F)cc21 104682003 SLYMXQQHTQPXKD-UHFFFAOYSA-N 166.151 1.660 0 30 ADAC CC(C)c1nc2cc(N)ccn2n1 107313437 QSUIMLNYDUMGRR-UHFFFAOYSA-N 176.223 1.435 0 30 ADAC OCc1ccc(C(F)F)cn1 238725540 VZPAITIYWPVWDH-UHFFFAOYSA-N 159.135 1.512 0 30 ADAC OC[C@H]1C(F)(F)C12CCC2 950757365 XEGCZBLOXHMPGL-RXMQYKEDSA-N 148.152 1.414 0 30 ADAC CCOC(=O)NCC(C)C 2034872 XHQBGKPHDZWOHT-UHFFFAOYSA-N 145.202 1.389 0 30 ADAC CCN1C[C@H]2CCCC[C@@H]2C1=O 5852063 CXNXIANFHSQCEO-BDAKNGLRSA-N 167.252 1.655 0 30 ADAC CCO[C@H](C)OC(C)C 5861091 QRYDGQLSWQAGGB-ZETCQYMHSA-N 132.203 1.794 0 30 ADAC NCC1[C@H]2CCCCC[C@H]12 24458310 CRUCANIYCBTFCJ-YUMQZZPRSA-N 139.242 1.771 0 30 ADAC CNCc1ccc2cc[nH]c2c1 26481249 LJHCAAWWHYJYHM-UHFFFAOYSA-N 160.220 1.887 0 30 ADAC CCOC(=O)c1oc(=O)cc(C)c1C 38804075 MKEBTGOYUVCVEV-UHFFFAOYSA-N 196.202 1.433 0 30 ADAC CC[C@@H]1C[C@@H](C(=O)O)CCC1=O 39338660 XWFREUXCTOSAMT-RQJHMYQMSA-N 170.208 1.466 0 30 ADAC Nc1cncc2[nH]cc(Cl)c12 44713227 UOEHFRBUMSNZNC-UHFFFAOYSA-N 167.599 1.799 0 30 ADAC NC[C@@H](CO)c1ccccc1Cl 59341709 GEOBVXBWIQAFSR-ZETCQYMHSA-N 185.654 1.375 0 30 ADAC in-vitro CCOC(=O)C(C)(C)CC(C)=O 91297508 OVIVOCPTAQEBBF-UHFFFAOYSA-N 172.224 1.555 0 30 ADAC Nc1ncc(S)s1 91301656 XGHDXIZGBCLSRG-UHFFFAOYSA-N 132.213 1.014 0 30 ADAC Cc1cc(CN)cc(Cl)n1 95630930 WITHOOLAXQUNBX-UHFFFAOYSA-N 156.616 1.502 0 30 ADAC CCN1C=CC(C)C=C1 100226663 SFBKJRHIRSPXMH-UHFFFAOYSA-N 123.199 1.985 0 30 ADAC C[C@@H](CF)CC(=O)O 104736694 UADMTAKPNCQPNT-SCSAIBSYSA-N 120.123 1.067 0 30 ADAC CONC[C@H]1CCC[C@H](C)C1 133010880 DSLUTXRJUCVRJH-IUCAKERBSA-N 157.257 1.964 0 30 ADAC CC1(C)C[C@H]1CCO 218852440 ZNCNNALLTIKKJU-ZCFIWIBFSA-N 114.188 1.415 0 30 ADAC CCC[C@@H](N=[N+]=[N-])c1cnn[nH]1 238244215 ZJLUPIHCSMSGNT-RXMQYKEDSA-N 166.188 1.956 0 30 ADAC NC(=O)c1cc(Cl)nc(C2CC2)n1 584881207 PFGLOEYJGSUXOY-UHFFFAOYSA-N 197.625 1.106 0 30 ADAC O=C(CF)NC(=O)Nc1ccccc1 1995186 WKZDHMCNRYQPHR-UHFFFAOYSA-N 196.181 1.304 0 30 ADAC C[C@@H]1COC1(C)C 32210549 ICRKLQDGASQJFT-RXMQYKEDSA-N 100.161 1.431 0 30 ADAC COC(=O)CSc1ccc(O)cc1 37995581 DCSBCLDLEBBYAH-UHFFFAOYSA-N 198.243 1.657 0 30 ADAC in-vitro CC1CSC1 38300906 AICMILUQCQAHLV-UHFFFAOYSA-N 88.175 1.369 0 30 ADAC C/C=C\C1=NC(C)(C)C(=O)O1 39057654 FBXDMYKUMYUYHT-PLNGDYQASA-N 153.181 1.296 0 30 ADAC N[C@]1(CO)CC[C@H](c2ccccc2)C1 39112149 FESYOMFDALIFNV-NWDGAFQWSA-N 191.274 1.644 0 30 ADAC CCC(=O)[C@@]1(C)OC12CC2 39131741 ZZUKEIHRHJBCHB-SSDOTTSWSA-N 140.182 1.287 0 30 ADAC CC(C)[C@H](N)CN1CCCCC1 39141178 AEBCFQAXYZSMIZ-SNVBAGLBSA-N 170.300 1.456 0 30 ADAC CCOC(=O)[C@@H](N)C[C@@H](C)CC 44339644 ZDMCCLGPULNTFI-YUMQZZPRSA-N 173.256 1.313 0 30 ADAC N[C@H](c1ccc(F)cc1)C1(O)CCC1 90411135 JAQRAAODBNKKSG-SNVBAGLBSA-N 195.237 1.741 0 30 ADAC CCC[C@H](OC)[C@H](COC)OC 96327965 CYRZKNXBEJFRKM-IUCAKERBSA-N 176.256 1.463 0 30 ADAC CN1CCC[C@@H](C(C)(C)C(=O)O)C1 115111728 BCFRGOUORUEDAJ-MRVPVSSYSA-N 185.267 1.439 0 30 ADAC in-vitro Brc1cnc2ccncn12 214074079 DBSGTWVDQXHVSX-UHFFFAOYSA-N 198.023 1.492 0 30 ADAC NCCC[C@H]1C=CCC1 238571769 AVJZUNCHPJCXLU-QMMMGPOBSA-N 125.215 1.692 0 30 ADAC N[C@H]1CCC[C@@]12CCCCO2 536953268 GKCPQWUFBKCOJZ-IUCAKERBSA-N 155.241 1.437 0 30 ADAC CCOC(=O)c1c(C)ccc(O)c1N 39082855 ZDKUMPWWWDRJOO-UHFFFAOYSA-N 195.218 1.460 0 30 ADAC Cc1c(N)c(F)cc(C(=O)O)c1F 39083292 TVQZQYSBVDCWFT-UHFFFAOYSA-N 187.145 1.554 0 30 ADAC CC(=O)N[C@@]1(C2CCC2)CCC1=O 39126384 IIEVZCYBPUHHJS-SNVBAGLBSA-N 181.235 1.024 0 30 ADAC O=C1C[C@H]2CC[C@@H](C2)O1 137000768 JCYLVLDCMAUAKJ-WDSKDSINSA-N 126.155 1.102 0 30 ADAC N[C@@H](CO)c1cccc2c1CCC2 212015194 NWGVYUOUQYRLEO-NSHDSACASA-N 177.247 1.167 0 30 ADAC C[C@H](N)C1(Cl)CC1 575465749 KXCZYOWZRXEUPB-BYPYZUCNSA-N 119.595 1.105 0 30 ADAC COC(=O)CCc1cc(C)cnc1F 1249957176 FSYNFEFMHWKFAR-UHFFFAOYSA-N 197.209 1.635 0 30 ADAC C=CC(=O)OC/C=C/C 2555336 COXYCFKHVQFUPA-HWKANZROSA-N 126.155 1.292 0 30 ADAC O=CO[C@H]1OCCC1(Cl)Cl 4262191 ILRYJOJVKDLSBM-SCSAIBSYSA-N 185.006 1.080 0 30 ADAC O[C@H]1CC=Cc2cccnc21 5162136 SYCPFEHYIQHTLA-QMMMGPOBSA-N 147.177 1.532 0 30 ADAC C[C@H](O)C(=O)C1CCCCC1 13534548 YQLMBNLBZVIGSG-ZETCQYMHSA-N 156.225 1.517 0 30 ADAC CCCN(CC)C[C@H](C)N 37094897 CUAMIZAOSYSZIU-QMMMGPOBSA-N 144.262 1.066 0 30 ADAC in-vitro CC/C=C/CCOC1OCCO1 38645533 OEGZLVQKMGBRDZ-ONEGZZNKSA-N 172.224 1.690 0 30 ADAC CCC(CC)[C@H](CN)C(=O)O 39135515 BHLXOVLBEFBILI-ZETCQYMHSA-N 159.229 1.082 0 30 ADAC CCC[C@@H]1CCN1 44257571 OGZXOVGUHFDHOO-ZCFIWIBFSA-N 99.177 1.148 0 30 ADAC CC[C@@H](N)c1cncc(F)c1 44409543 RQNWPQALDVFYLP-MRVPVSSYSA-N 154.188 1.631 0 30 ADAC C[C@]1(c2cccnc2)CCCNC1 70063798 QNJYHXJLTPCNFI-NSHDSACASA-N 176.263 1.723 0 30 ADAC C[C@@H](N)c1ccc([S@](C)=O)cc1 83255472 HXQQCOSSICGIMN-JMCQJSRRSA-N 183.276 1.444 0 30 ADAC N[C@@H](C(F)F)C1CCCC1 87687484 NQURVIUADZBROK-ZCFIWIBFSA-N 149.184 1.769 0 30 ADAC CC1([C@]2(C)C[C@H]2CO)CC1 88158408 YOOFKXBZIMIVHO-IONNQARKSA-N 140.226 1.805 0 30 ADAC O=c1ccc(Cl)c(F)[nH]1 95761964 TVLCLUNFMLUDMD-UHFFFAOYSA-N 147.536 1.167 0 30 ADAC COC(=O)c1noc2cc(N)ccc12 107135522 XPCSPNPAZXWSGR-UHFFFAOYSA-N 192.174 1.197 0 30 ADAC CC1(C)CNC12CCC2 2265385179 MFTYQOPSOAFFFW-UHFFFAOYSA-N 125.215 1.539 0 30 ADAC CCOc1cnc(C)nc1SC 32222462 AIOUYBAXQDMDLN-UHFFFAOYSA-N 184.264 1.906 0 30 ADAC O=C(O)CCc1ccc(O)c(F)c1 33605741 RMXXLSLLEBZFBS-UHFFFAOYSA-N 184.166 1.549 0 30 ADAC C[C@H](CO)CCCCCCO 34596444 SDQROPCSKIYYAV-VIFPVBQESA-N 160.257 1.558 0 30 ADAC COC(=O)c1ncc(Cl)cc1C 38540694 YZMKWTNQXIBEAO-UHFFFAOYSA-N 185.610 1.830 0 30 ADAC C[C@@H]1O[C@@H](C)c2nccnc21 39113431 YCFSXCYRDVVWBU-WDSKDSINSA-N 150.181 1.629 0 30 ADAC Cc1nc2c(nc1C)[C@@H](O)C[C@@H]2C 39114128 UKOVFBANQMTRGT-XNCJUZBTSA-N 178.235 1.634 0 30 ADAC Cc1cccc2oc(=O)n(C)c12 39389664 ULQRIOFGHSHNEV-UHFFFAOYSA-N 163.176 1.440 0 30 ADAC NCCc1cccc2cc[nH]c12 44396914 JRWUXZQPAULKLR-UHFFFAOYSA-N 160.220 1.669 0 30 ADAC in-vitro Cn1ncc2cc(C(=O)O)sc21 82395410 WTULXUJDPPZFDV-UHFFFAOYSA-N 182.204 1.333 0 30 ADAC CSc1ccc(N)c(N)c1 95930842 GRWXTRRBUDFFIM-UHFFFAOYSA-N 154.238 1.573 0 30 ADAC O=C(O)C[C@H]1Cc2ccc(O)cc2C1 107178377 YNJHKJIKJURZAH-ZETCQYMHSA-N 192.214 1.582 0 30 ADAC COC(=O)[C@@H]1CN[C@H]2CCCC[C@H]2C1 107464372 PHEFKYSTLHCFSP-GUBZILKMSA-N 197.278 1.328 0 30 ADAC COC(=O)c1cscc1F 211843941 GEXIVLMZTCQQAL-UHFFFAOYSA-N 160.169 1.674 0 30 ADAC OCc1cccc([C@H]2CCOC2)c1 212766084 MDRNIJCAIVQCLA-NSHDSACASA-N 178.231 1.683 0 30 ADAC COc1cnncc1Br 215564046 YVZBVUAWUPNLDP-UHFFFAOYSA-N 189.012 1.248 0 30 ADAC CC(C)N[C@H]1CO[C@@H](C)C1 335425962 OANRGGFQWNQXAA-JGVFFNPUSA-N 143.230 1.162 0 30 ADAC CC(C)C[C@H](C(=O)O)N(C)C 32136793 FZLYRJBAUQHHIH-SSDOTTSWSA-N 159.229 1.047 0 30 ADAC C[C@@H](N)CCc1ccncc1 38874907 KLMKQKKMDYLMOF-MRVPVSSYSA-N 150.225 1.361 0 30 ADAC CC[C@@](C)(O)C(F)(F)F 43367944 YRFSGDURTMDVSJ-SCSAIBSYSA-N 142.120 1.710 0 30 ADAC in-vitro COC(=O)C[C@H](N)C1CCCC1 51690069 DBVNXOZIQQNAJE-QMMMGPOBSA-N 171.240 1.067 0 30 ADAC FC12C3C4C1(F)C1C2C3(F)C41F 95922139 AUWYHRSOTQILFZ-UHFFFAOYSA-N 176.112 1.352 0 30 ADAC CC(=O)Nc1nc2cc(O)ccc2[nH]1 95923472 IZLMKPTXRGBSTQ-UHFFFAOYSA-N 191.190 1.227 0 30 ADAC CS(=O)(=O)c1cccc(S)c1 115666553 LAFMARYOENPVOL-UHFFFAOYSA-N 188.273 1.379 0 30 ADAC CCOC(OCC)[C@H]1CS1 136250750 GYCPBWLOPJYMCN-ZCFIWIBFSA-N 162.254 1.501 0 30 ADAC OCC[C@@H]1CCNc2ccccc21 213085797 MDKOHIKUJGFZOW-VIFPVBQESA-N 177.247 1.968 0 30 ADAC C[S@](=N)(=O)c1ncccc1Cl 695050639 WRAORNISKIMEGI-NSHDSACASA-N 190.655 1.770 0 30 ADAC CC(C)(Oc1ccc(O)cc1)C(=O)O 3647902 AMCMPYSRJBOXBL-UHFFFAOYSA-N 196.202 1.634 0 30 ADAC COP1OCC(C)(C)CO1 5454623 YXFJCUOSUYSZNS-UHFFFAOYSA-N 164.141 1.933 0 30 ADAC NC[C@@H]1O[C@@H]1c1ccccc1 38324805 HHGZCFDVFNFNLX-DTWKUNHWSA-N 149.193 1.085 0 30 ADAC O=Cc1cc(Cl)no1 38803723 PSJWKHYVHBXVQL-UHFFFAOYSA-N 131.518 1.141 0 30 ADAC CON1[N+]([O-])=NC(C)(C)C1(C)C 39089828 LVDDCCVOBLUIQF-UHFFFAOYSA-N 173.216 1.298 0 30 ADAC O=C(c1cccnc1)c1cccnn1 39168673 SVDVBUWBKQMMNL-UHFFFAOYSA-N 185.186 1.103 0 30 ADAC Clc1ccc([C@H]2CNCCO2)nc1 83282940 GNQHEEOTSITUKT-SECBINFHSA-N 198.653 1.396 0 30 ADAC COc1cccc2c1CC[C@@H]2CO 95218314 MPZFWIGHSJQCJD-MRVPVSSYSA-N 178.231 1.717 0 30 ADAC in-vitro CCc1nnc(C[C@@H]2CC[C@H](N)C2)o1 708056799 OQEVWDMYIYSXPX-SFYZADRCSA-N 195.266 1.302 0 30 ADAC CN1CC[C@H](C(=O)c2cccnc2)C1 2387191 ARYQLVJXQFGHLA-JTQLQIEISA-N 190.246 1.216 0 30 ADAC in-vitro Fc1nc(F)c2nc[nH]c2c1F 34579609 YKMPKBMAZVYSDI-UHFFFAOYSA-N 173.097 1.375 0 30 ADAC CCCOc1cncc(Cl)n1 37025389 GPFDDJNSLNQBOA-UHFFFAOYSA-N 172.615 1.919 0 30 ADAC in-vitro CC(C)(C)OC(=O)c1cc[nH]c1 38324916 GSQXBOPBINCMTF-UHFFFAOYSA-N 167.208 1.970 0 30 ADAC c1ncc2ccoc2n1 39053834 KQGXYVJZOMKLSA-UHFFFAOYSA-N 120.111 1.223 0 30 ADAC Cc1cc(C=O)cc2cn[nH]c12 39060496 GJZLKBBRMQSNKG-UHFFFAOYSA-N 160.176 1.684 0 30 ADAC Cn1cc(C[C@@H]2CCC[C@@H]2N)cn1 50540704 WERXRFFPCPVLLV-UWVGGRQHSA-N 179.267 1.090 0 30 ADAC CSc1ccnc(C(=N)N)c1 61814730 OCISDTZHOXWUDR-UHFFFAOYSA-N 167.237 1.088 0 30 ADAC in-vitro Cc1nnc(Cl)o1 71495181 NXUWBIXKUYNECL-UHFFFAOYSA-N 118.523 1.031 0 30 ADAC in-vitro COC(=O)C1CCC(N(C)C)CC1 117725647 SPDWTBISSKZSDQ-UHFFFAOYSA-N 185.267 1.280 0 30 ADAC CN(C)C(=O)NC1CCSCC1 136353534 VKSHDBVDOKHHBB-UHFFFAOYSA-N 188.296 1.153 0 30 ADAC NN1C(=O)CCC[C@H]1c1ccccc1 145021642 PSBOMPLEAJZCJH-JTQLQIEISA-N 190.246 1.614 0 30 ADAC Nc1ccc(F)c2c1NCC2 211879022 QWPADGWPMFRMEQ-UHFFFAOYSA-N 152.172 1.376 0 30 ADAC O[C@@H]1C=CS[C@@H](C(F)(F)F)C1 238856170 VFAZVUGCXOOGQN-RFZPGFLSSA-N 184.182 1.929 0 30 ADAC CO[C@]1(CN)C[C@H]2CC[C@H]1C2 250478953 VCSFPOKVOPWBAB-CIUDSAMLSA-N 155.241 1.150 0 30 ADAC O=C(O)[C@H](F)C1=CCCCC1 258541788 ONCOJDOHJGOFHO-SSDOTTSWSA-N 158.172 1.910 0 30 ADAC COC(=O)C1(C[C@H]2CO2)CCC1 669371744 XGXDLCFWOIHVRN-ZETCQYMHSA-N 170.208 1.119 0 30 ADAC CC(C)[C@@H]1NN[C@@H](C)CS1 39103722 QFJPHCFSQIRYBF-NKWVEPMBSA-N 160.286 1.198 0 30 ADAC c1ccc(CC2=NC2)cc1 40448340 DAXFOHGTBYBVLJ-UHFFFAOYSA-N 131.178 1.684 0 30 ADAC CC(C)[C@H](C)N[C@@H](C)C(=O)O 49353705 VQCYYNPFCUFOPV-BQBZGAKWSA-N 159.229 1.094 0 30 ADAC C[C@H]1C[C@@H](N)CCS1 75524156 RLOPZAYMZJSOKM-WDSKDSINSA-N 131.244 1.229 0 30 ADAC CC(C)(CO)[C@@H](N)c1cccnc1 95659386 WFQCDTHCUPNKSZ-VIFPVBQESA-N 180.251 1.100 0 30 ADAC in-vitro CC(C)(C)c1cnc(CO)s1 98210044 BDIJDMUPJWAOSZ-UHFFFAOYSA-N 171.265 1.933 0 30 ADAC Cc1ccc(C2=NNC(=O)C2)cc1 100127696 DDFWVWUTJUSDMK-UHFFFAOYSA-N 174.203 1.219 0 30 ADAC CC(C)(C)[C@H]1C[C@@H](O)C1 142838396 QTUJAHPEPCHIKC-LJGSYFOKSA-N 128.215 1.803 0 30 ADAC C[C@@H]1OC(=O)[C@@H]1C(F)(F)F 238404467 SDIHMGJZQKLLFC-STHAYSLISA-N 154.087 1.110 0 30 ADAC N[C@@H]1CCCCCC[C@@H]1O 5124744 DUJAFYDYPPBLOY-SFYZADRCSA-N 143.230 1.029 0 30 ADAC CN1CCC[C@@H]1[C@@H]1CN2CCC1CC2 5599851 XHBGHNMVPQNIHV-VXGBXAGGSA-N 194.322 1.422 0 30 ADAC N[C@@H](C1CC1)[C@H]1CCCOC1 17764432 XPQMXYVACLNHHG-IUCAKERBSA-N 155.241 1.150 0 30 ADAC CCOC(=O)c1cnn(C)c1CC 34204224 BOPLBCKURJDPFH-UHFFFAOYSA-N 182.223 1.159 0 30 ADAC COc1cc(F)ccc1NN 75542402 FLMGLSHOOYYVNP-UHFFFAOYSA-N 156.160 1.120 0 30 ADAC in-vitro Cc1cc(O[C@H]2CCOC2)ccc1N 82452713 IOBCUOVIEIJJOL-JTQLQIEISA-N 193.246 1.745 0 30 ADAC FC(F)(F)[C@@H]1CSCCCN1 85315079 TWDUPYSXQSNHGB-YFKPBYRVSA-N 185.214 1.644 0 30 ADAC Cc1ccc(N)c2c1CCN2 211834540 QYTGLSZIPICOPN-UHFFFAOYSA-N 148.209 1.545 0 30 ADAC N[C@@H]1CCOc2nc(Cl)ccc21 238623588 OWGRGGCFKHLTEM-ZCFIWIBFSA-N 184.626 1.517 0 30 ADAC O[C@@H]1CCOc2cc(F)c(F)cc21 238658187 LXZJROOCSYEKRG-MRVPVSSYSA-N 186.157 1.781 0 30 ADAC O=C1CCCCCCCO1 5133714 ZYDGQQTXLBNSGJ-UHFFFAOYSA-N 142.198 1.884 0 30 ADAC CC[C@@H]1C[C@H]1CO 5923439 BGKKZLRPGJYFIP-RITPCOANSA-N 100.161 1.025 0 30 ADAC CC1(C)[C@H]2C[C@@H]1[C@]1(C)NC(=O)[C@@H]1C2 15043163 KUAXJPRPFKYSME-OFHVYEONSA-N 179.263 1.557 0 30 ADAC CCOC(=O)[C@@H](N)CC1CCCCC1 34444995 NYJXAHCVTRDWEF-JTQLQIEISA-N 199.294 1.847 0 30 ADAC Cc1nc2c(nc1C)[C@H](C)C[C@@H]2O 39114127 UKOVFBANQMTRGT-XRGYYRRGSA-N 178.235 1.634 0 30 ADAC c1ccc(CCNC2CCC2)nc1 44480050 SYYOHXKITKMJAV-UHFFFAOYSA-N 176.263 1.766 0 30 ADAC C[C@H]1CCC[C@@]12CNC(=O)C2 85133637 VZLDTLPZABHGLE-IONNQARKSA-N 153.225 1.313 0 30 ADAC in-vitro OC[C@@]12CCCC[C@H]1C2 137052295 PCJSMYIXEWHDDF-YUMQZZPRSA-N 126.199 1.559 0 30 ADAC CO[C@@H](CO)CC(C)(C)C 200796542 RCGQHCMTOOPEDX-SSDOTTSWSA-N 146.230 1.430 0 30 ADAC CCCO[C@H]1CC[C@@H](N)CC1 238252105 MZUBANKASMUHHF-KYZUINATSA-N 157.257 1.683 0 30 ADAC O=C(O)[C@@H]1C[C@@H]1[C@H]1CCCOC1 251419532 SCAXFFBNBOWPRM-XLPZGREQSA-N 170.208 1.134 0 30 ADAC CC(C)N[C@H]1CO[C@H](C)C1 335425961 OANRGGFQWNQXAA-HTQZYQBOSA-N 143.230 1.162 0 30 ADAC CC1(C)NC1(C)C 1605808 HMDSXVUTCZSHDZ-UHFFFAOYSA-N 99.177 1.147 0 30 ADAC O=c1[nH]c2cccnc2n1C1CC1 15042622 TYRKIZFEPKKIFU-UHFFFAOYSA-N 175.191 1.060 0 30 ADAC CC(=O)[C@H]1CCSC1 34109342 BDPQMTZPUFQVDG-LURJTMIESA-N 130.212 1.329 0 30 ADAC C[C@@H](OC(C)(C)C)C(=O)O 34958098 LLCMVSMCAHTTFZ-RXMQYKEDSA-N 146.186 1.275 0 30 ADAC CC(=O)N(C)n1ccccc1=S 39128727 BWSQYIZVDBZVMF-UHFFFAOYSA-N 182.248 1.332 0 30 ADAC CC(C)(C)COC(=O)CCC(=O)O 44712455 CSYGSMPRMSYYJY-UHFFFAOYSA-N 188.223 1.441 0 30 ADAC Cc1cc2nc(N)c(=O)[nH]c2cc1C 45814587 NKVLYTVJYVNSSE-UHFFFAOYSA-N 189.218 1.122 0 30 ADAC C[C@H](N)c1nc(C(F)(F)F)no1 82873167 OLFUZLGSBDUCKG-REOHCLBHSA-N 181.117 1.108 0 30 ADAC O=C1Nc2ccc(C(=O)O)cc2CO1 84324932 DMWWXCCWRWPZIQ-UHFFFAOYSA-N 193.158 1.447 0 30 ADAC CC[C@](C)(N)C(F)F 87688293 REYMLWWQKLDIDD-YFKPBYRVSA-N 123.146 1.379 0 30 ADAC COC[C@@]1(C(=O)O)CC=CCC1 306244760 PSOANQZOUIMUAK-SECBINFHSA-N 170.208 1.444 0 30 ADAC CC(C)(C)OC1CC(CO)C1 585164064 WFWVWRSYUFABNW-UHFFFAOYSA-N 158.241 1.572 0 30 ADAC NC(=O)c1coc(-c2ccccc2)n1 1017273 UOMNZSYRQKJCHI-UHFFFAOYSA-N 188.186 1.441 0 30 ADAC C=CN1CCCN(C=C)C1=O 5157932 JVGOEGSMSPAINF-UHFFFAOYSA-N 152.197 1.401 0 30 ADAC C/C=C/n1cccc1C(=O)O 33843803 UBLSHXGKPTZMNE-GORDUTHDSA-N 151.165 1.677 0 30 ADAC Cc1ccc(N2CCN(C)CC2)cc1 34529618 GYBMIIMARPGPOJ-UHFFFAOYSA-N 190.290 1.747 0 30 ADAC CNc1ccc(OC)c(F)c1 37290749 PSKWYWANKQMURA-UHFFFAOYSA-N 155.172 1.876 0 30 ADAC in-vitro CCN(CC)CCSC 82199991 NCEBDVSAEIMPNE-UHFFFAOYSA-N 147.287 1.691 0 30 ADAC CNCc1cc(N)ccc1C 90396143 BETJQPLVMIOYFC-UHFFFAOYSA-N 150.225 1.297 0 30 ADAC CCC1=C[C@@H]2C(=O)C[C@H]2C1 209540003 QEGONAXSXKFDLY-SFYZADRCSA-N 136.194 1.932 0 30 ADAC CC(=O)N1CCc2cc(F)cc(N)c21 211375967 MFBGFJSMSUZTBH-UHFFFAOYSA-N 194.209 1.317 0 30 ADAC C[C@@]1(CO)CCC(F)(F)C1 213664258 OFVWEXBHWKIXEG-ZCFIWIBFSA-N 150.168 1.804 0 30 ADAC CN1Cc2cc(C=O)ccc2C1=O 219459605 OOUZSPCGAYZDQD-UHFFFAOYSA-N 175.187 1.085 0 30 ADAC CSCC(C)(C)CN 220002020 ABCNALFLNSGAFZ-UHFFFAOYSA-N 133.260 1.334 0 30 ADAC CNCCCCC(=O)OC(C)(C)C 231159585 HCYVRVRXZSYAPN-UHFFFAOYSA-N 187.283 1.718 0 30 ADAC Clc1ncnc2c1CCCCN2 238526088 UGHFOBAAXNQDSS-UHFFFAOYSA-N 183.642 1.878 0 30 ADAC NCc1nc2ccc(Cl)c(F)c2[nH]1 238637712 ATRSWRGVJNIYDJ-UHFFFAOYSA-N 199.616 1.814 0 30 ADAC OC[C@]12C[C@H]3C[C@@H](C1)[C@@H](O)[C@H](C3)C2 252507130 ZADKVFUSYUBUOM-JWBYKGTHSA-N 182.263 1.166 0 30 ADAC CCc1cc(N)co1 257567112 PTXNSZWPXCZXEI-UHFFFAOYSA-N 111.144 1.424 0 30 ADAC CCOC(=O)c1cnc(F)s1 261012674 WUPLTSLGDFVKJQ-UHFFFAOYSA-N 175.184 1.459 0 30 ADAC O=C(O)[C@H]1C[C@H]2C=CC[C@H]1C2 606527505 CRFWFHAKMUZRKI-FXQIFTODSA-N 152.193 1.673 0 30 ADAC CC1(N2CCCC2)CCC(=O)CC1 616582341 MWWITMYZZGAILB-UHFFFAOYSA-N 181.279 1.984 0 30 ADAC CC(C)COC(=O)CCC(=O)O 5441329 RGTLSFNPTLNPDZ-UHFFFAOYSA-N 174.196 1.050 0 30 ADAC Cc1cccc(OCCO)c1C 15014794 KHEOFMOZOGKLAU-UHFFFAOYSA-N 166.220 1.675 0 30 ADAC CCOc1ccc(CC2CNC2)cc1 22158759 DQLJVENZYYAALB-UHFFFAOYSA-N 191.274 1.847 0 30 ADAC O=C(O)c1cc2c(s1)CNC2 22201722 LGDPBUOYRIUSJT-UHFFFAOYSA-N 169.205 1.050 0 30 ADAC CC(=O)c1nc(C)cc(C)n1 39053008 WRNFJVGKPVGXBI-UHFFFAOYSA-N 150.181 1.296 0 30 ADAC N=C(N)N[C@H]1CCCc2sccc21 61368185 KPFNVNFYDBWOLP-ZETCQYMHSA-N 195.291 1.609 0 30 ADAC in-vitro Cc1c(N)n[nH]c1C1CCOCC1 61672516 VBBBTQSQJTVDDF-UHFFFAOYSA-N 181.239 1.194 0 30 ADAC C[C@@H]1Cc2cc(F)ccc2CN1 70622354 TUEXXTSIIMXLSL-SSDOTTSWSA-N 165.211 1.860 0 30 ADAC Cc1cc(O)ccc1[C@H](C)N 71453590 MKMAFRVENQCIIG-ZETCQYMHSA-N 151.209 1.720 0 30 ADAC CC[C@H](CN)C1CCOCC1 82405860 JEBSQRAXFGRZSH-MRVPVSSYSA-N 157.257 1.398 0 30 ADAC c1ccc2c(c1)nc1cnccn12 95923159 UKMQVSPVPRCNFZ-UHFFFAOYSA-N 169.187 1.883 0 30 ADAC CC1(C)CCc2n[nH]c(CN)c2C1 107227008 NEYAWTBVMSNJQV-UHFFFAOYSA-N 179.267 1.383 0 30 ADAC OC[C@@H](F)C1CCCCC1 108281775 COHAYBDUSGUGIO-MRVPVSSYSA-N 146.205 1.897 0 30 ADAC O[C@@H]1C[C@H]2C[C@@H]1CC2(F)F 116646762 MXWBAAFCUCTYCO-HSUXUTPPSA-N 148.152 1.413 0 30 ADAC C[C@@H](N)Cc1cccc2[nH]ncc12 212010355 CELMIQIKEGPXAN-SSDOTTSWSA-N 175.235 1.453 0 30 ADAC Cn1ccnc1[C@H]1NCC1(C)C 238855681 SQDVFSUKXAUQSO-SSDOTTSWSA-N 165.240 1.091 0 30 ADAC Nc1ncc(C[C@H]2CCCOC2)s1 575462530 HVSRXPPJQQRJJV-SSDOTTSWSA-N 198.291 1.694 0 30 ADAC Cc1ccc(C)c(CS(N)(=O)=O)c1 49257069 CCCUCYFIXUXQDL-UHFFFAOYSA-N 199.275 1.092 0 30 ADAC in-vitro COC(=O)[C@]1(O)CCCC(C)(C)C1 70684457 PRQJMHPVLXQYKF-JTQLQIEISA-N 186.251 1.491 0 30 ADAC C[C@@H]1C[C@@H]1c1nccc(N)n1 83810025 DBQVVIADKVPMEU-RITPCOANSA-N 149.197 1.182 0 30 ADAC in-vitro C=C1C=C(C)C=CN1 100103880 JUARPGSEKKLRJC-UHFFFAOYSA-N 107.156 1.563 0 30 ADAC CCc1nc([C@@H](C)Cl)n[nH]1 147562227 IECVSDIAFICDNB-SCSAIBSYSA-N 159.620 1.667 0 30 ADAC O[C@H]1C[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1 306825585 YFMCPIYUZPMGNA-ZTKNNBQKSA-N 136.194 1.189 0 30 ADAC O=C(O)C1([C@@H]2CCCO2)CCCC1 606259325 HHXACHOXOKNHNE-QMMMGPOBSA-N 184.235 1.810 0 30 ADAC N=C1OCc2ccc(F)cc21 725262547 UEMCLWMGKXGYQA-UHFFFAOYSA-N 151.140 1.681 0 30 ADAC NC[C@@H](Cc1cccc(F)c1)C(=O)O 20579638 USFZHZWKZDLANT-MRVPVSSYSA-N 197.209 1.028 0 30 ADAC in-vitro O=C(O)[C@@H](F)C(=O)c1ccccc1 34108106 CIZVWOMOQNDAHH-ZETCQYMHSA-N 182.150 1.292 0 30 ADAC O=Cc1ccc(CF)o1 38646897 NWOKZDMHAXVEJJ-UHFFFAOYSA-N 128.102 1.562 0 30 ADAC CCc1ccnc(C(C)=O)c1 39069627 DEGKNYBGTWJELS-UHFFFAOYSA-N 149.193 1.847 0 30 ADAC Cc1cnn(C)c1Cl 40442695 WYLLIHCCRZGVSG-UHFFFAOYSA-N 130.578 1.382 0 30 ADAC Cc1cc(N2CCNC2=O)ccc1N 43570264 CGBSCYBVZWEMTA-UHFFFAOYSA-N 191.234 1.107 0 30 ADAC in-vitro Cc1cn(-c2ncccc2F)nc1N 69760438 PBTLTYKYQQZONE-UHFFFAOYSA-N 192.197 1.297 0 30 ADAC in-vitro C1C[C@H](C[C@H]2CCOC2)CN1 70627733 CNGKJNXZGABREL-RKDXNWHRSA-N 155.241 1.023 0 30 ADAC Cc1nc(-c2ccccc2)cn1N 80398474 UNBLJRVBRKVLKM-UHFFFAOYSA-N 173.219 1.572 0 30 ADAC C1CC2=C1CC2 111338856 XIEBQIWVIRKPGE-UHFFFAOYSA-N 80.130 1.871 0 30 ADAC CCOC(=O)CCNOC(C)(C)C 134503683 POLVKIZFUHJUCT-UHFFFAOYSA-N 189.255 1.259 0 30 ADAC NOCc1ccc(-n2cccn2)cc1 221203395 LWGFLRAJIBFPLO-UHFFFAOYSA-N 189.218 1.263 0 30 ADAC Fc1nsnc1Cl 224642940 AHAQYVHPXUEQKY-UHFFFAOYSA-N 138.554 1.331 0 30 ADAC C[C@@]1(C(F)(F)F)CNC(=O)C1 258490340 JZRBCVUMNBFMJC-YFKPBYRVSA-N 167.130 1.075 0 30 ADAC CSC1CCC(=O)CC1 32188454 YHXHISIUWJDEDK-UHFFFAOYSA-N 144.239 1.861 0 30 ADAC NCCC/C=C/CCCCC(=O)O 38632750 NDDUYOXATAJKPC-HNQUOIGGSA-N 185.267 1.927 0 30 ADAC CCCC1=C[C@@H]1C(=O)OC 39087255 MGEOIVSMHBUBCK-ZETCQYMHSA-N 140.182 1.516 0 30 ADAC C[C@@H]1Oc2ccccc2C[C@@H]1N 39201803 VCGUMKZUBRBXKV-CBAPKCEASA-N 163.220 1.337 0 30 ADAC CC(C)C[C@H]1COCC1=O 76575468 NASALXLNFXKXLP-ZETCQYMHSA-N 142.198 1.248 0 30 ADAC CC(C)c1c(N)cnn1C 82837579 SGEMDBSQVGTATH-UHFFFAOYSA-N 139.202 1.126 0 30 ADAC in-vitro CCOc1c(N)ncnc1Cl 98179868 YULINCVNCMGUJW-UHFFFAOYSA-N 173.603 1.111 0 30 ADAC COc1cc(Cl)nc(CO)c1 137979534 HZMTYOPQFBAVBI-UHFFFAOYSA-N 173.599 1.236 0 30 ADAC in-vitro C[C@H]1C[C@H]1CCCCO 217726118 JCGGIQSCSHGJIX-JGVFFNPUSA-N 128.215 1.805 0 30 ADAC O[C@@H]1CCCC12CCC2 238713871 KWQHTHKUFJTZLP-SSDOTTSWSA-N 126.199 1.702 0 30 ADAC Oc1cnc(Cl)c2cccnc12 514285364 JIRLBWCVLMQDQJ-UHFFFAOYSA-N 180.594 1.989 0 30 ADAC C[C@H]1CC[C@@H](C(C)(C)O)CN1C 686086534 UDOOXYSCJOAAHF-DTWKUNHWSA-N 171.284 1.488 0 30 ADAC in-vitro CO[C@@H]1CCCC[C@H]1OC 5998174 BSGBGTJQKZSUTQ-HTQZYQBOSA-N 144.214 1.590 0 30 ADAC CN[C@H]1CCC[C@H]1C 6250126 MEDVLGKKCCKQAO-RQJHMYQMSA-N 113.204 1.394 0 30 ADAC CC(C)(C)OCC(N)=S 20515663 ZIHGQRNPSPOKKI-UHFFFAOYSA-N 147.243 1.088 0 30 ADAC O=C(O)[C@H]1CC2C=CC1C=C2 39066053 OSCWBUQAANCSNH-RRQHEKLDSA-N 150.177 1.449 0 30 ADAC Cc1ncc(N2CCCCC2)[nH]1 39133031 QUKWWZRINNLYQG-UHFFFAOYSA-N 165.240 1.708 0 30 ADAC OC[C@@H]1CCCN(CC2CC2)C1 50104493 NTLRSIRQHYRPQB-SNVBAGLBSA-N 169.268 1.101 0 30 ADAC C[C@H](O)CCCCCCO 71602891 QUADBKCRXGFGAX-QMMMGPOBSA-N 146.230 1.310 0 30 ADAC O=C(O)[C@@H]1CCNC[C@@H]1C1CCCC1 82910651 FLKKVFCPHVDCLS-NXEZZACHSA-N 197.278 1.487 0 30 ADAC Cc1ncn(-c2cccc(F)c2)n1 91355998 UUVBZSUOPWVALO-UHFFFAOYSA-N 177.182 1.715 0 30 ADAC COc1nccc(C(C)=O)c1Cl 238422666 IKEUPRZCLNVFPH-UHFFFAOYSA-N 185.610 1.946 0 30 ADAC NCc1c[nH]c2cc(F)c(F)cc12 238627138 UZLOEGZHDFATSW-UHFFFAOYSA-N 182.173 1.905 0 30 ADAC C[C@]1(CCN)C[C@]1(F)Cl 328579746 ZIIVOBURUZZDOC-NTSWFWBYSA-N 151.612 1.650 0 30 ADAC COC(=O)C1CCC(CCO)CC1 379299395 BVTLAUXYAQTURW-UHFFFAOYSA-N 186.251 1.348 0 30 ADAC CCCC(=S)N[C@H]1CCOC1=O 2265384740 SNSGVDFGRFRPLD-LURJTMIESA-N 187.264 1.019 0 30 ADAC CC(C)[C@@H](O)C(C)(C)COCCO 5761328 IDKLTESMXSAQGI-SECBINFHSA-N 190.283 1.038 0 30 ADAC CC1(C)[C@H]2C[C@](C)(O)C(=O)C[C@H]21 31332767 ZPUQSQULULBFIN-FWWHASMVSA-N 168.236 1.373 0 30 ADAC CC1=N[C@H](C)SC1 31361505 PLOCKLWJINZHTI-YFKPBYRVSA-N 115.201 1.540 0 30 ADAC endogenous,in-man CCCO[C@@H](O)Cc1ccccc1 33606058 ZIIZEEWHNOONMF-LLVKDONJSA-N 180.247 1.974 0 30 ADAC N[C@H]1COc2cc(Cl)ccc2C1 33823876 SFCGCBIKHFWQOV-MRVPVSSYSA-N 183.638 1.602 0 30 ADAC CC(C)c1cc(N)ccc1N 39953798 WNYJRJRHKRZXEO-UHFFFAOYSA-N 150.225 1.974 0 30 ADAC COC(=O)Cc1ccc2[nH]ccc2c1 59607007 ZWPPJBSFGQAVEQ-UHFFFAOYSA-N 189.214 1.883 0 30 ADAC CCC(=O)c1nccn1C 70184068 TZGBXWXLIIWHSW-UHFFFAOYSA-N 138.170 1.013 0 30 ADAC in-vitro CN1CCCCCCNCCC1 80458259 GLUYYCLHNWQLRV-UHFFFAOYSA-N 170.300 1.472 0 30 ADAC C[C@@H]1Cc2[nH]cnc2C(C)(C)N1 82403285 TWAVMXPZCJYMLG-ZCFIWIBFSA-N 165.240 1.179 0 30 ADAC COC(=O)[C@@H]1C(=O)C[C@H]2CCC[C@H]12 83274684 LAZJMFOMANJSIQ-FJXKBIBVSA-N 182.219 1.165 0 30 ADAC CCOC(=O)CC(=O)[C@H]1C[C@H]1C 83809876 XGMKOYOFCPTMQM-RQJHMYQMSA-N 170.208 1.165 0 30 ADAC CCOC(=O)c1ncc(Cl)s1 85352150 QCDQOAIJIBSMRM-UHFFFAOYSA-N 191.639 1.973 0 30 ADAC CN1CC[C@H](CN)[C@H]1c1ccccc1 101382892 ARLUXCWBAJJHBT-VXGBXAGGSA-N 190.290 1.638 0 30 ADAC in-vitro O=CO[C@@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 111887376 DNJXQUGTFJIYHQ-FBDQPXRJSA-N 178.231 1.760 0 30 ADAC COC(=O)[C@@H](CN)C1CCCCC1 116323583 SSLYRSLFQZIORD-VIFPVBQESA-N 185.267 1.315 0 30 ADAC O[C@@H]1[C@H]2C[C@H]3[C@@H]1[C@@H]1C[C@H]4C[C@H]1[C@H]3[C@@H]24 306630903 MYRCGMIJBGCNNW-MXIKRVTNSA-N 176.259 1.515 0 30 ADAC C[C@@]12CC[C@@H](C[C@H]1CN)C2 307346283 OTGPLTVGCCKDCJ-CIUDSAMLSA-N 139.242 1.771 0 30 ADAC O=C(O)CCOC1CCCCC1 19442386 ZJSQESLWZHBXSU-UHFFFAOYSA-N 172.224 1.810 0 30 ADAC CC(C)[C@@H]1SC[C@@H]2CON=C21 32210092 CTDNOWFDQKVGLD-XPUUQOCRSA-N 171.265 1.760 0 30 ADAC CCCc1ccc(N)cc1O 33609233 OBSVPCXXFVMJDF-UHFFFAOYSA-N 151.209 1.927 0 30 ADAC COc1ccc([C@H](OC)[C@H](C)N)cc1 39090532 WHPCVJVNMYMZAG-GZMMTYOYSA-N 195.262 1.730 0 30 ADAC in-vitro COc1cc(C)c2c(c1)C(=O)C(=O)N2 39257029 PROWQPRZTYDRFQ-UHFFFAOYSA-N 191.186 1.138 0 30 ADAC in-vitro N[C@H]1CCC=CCCC1 59661735 UXMYYKFEKRUJDZ-QMMMGPOBSA-N 125.215 1.834 0 30 ADAC C[C@H]1CCC[C@H](N)CC1 60311028 SFEOFFIWPWOBFJ-YUMQZZPRSA-N 127.231 1.914 0 30 ADAC in-vitro C[C@@H]1CCC[C@H]1NCC(C)(C)O 70830076 GVVHVIPAFVOMMX-RKDXNWHRSA-N 171.284 1.536 0 30 ADAC CC(=O)OCc1ncc(C)o1 71257284 ZAXHBOPNKYWBQE-UHFFFAOYSA-N 155.153 1.046 0 30 ADAC in-vitro COC(=O)[C@]1(N)CCCC1(C)C 86866272 ZSTBQEDRGMPDPM-SECBINFHSA-N 171.240 1.067 0 30 ADAC C=C[C@@]12C=CC=C[C@H]1O2 101152063 QLUXGAQOXHOFIO-HTQZYQBOSA-N 120.151 1.436 0 30 ADAC Nc1ccc2c(F)n[nH]c2c1 140015531 UKYPNBXJQOIPRE-UHFFFAOYSA-N 151.144 1.284 0 30 ADAC CCOC(=O)N(C)C(=O)OCC 197295845 WRSJCAHDICDCRE-UHFFFAOYSA-N 175.184 1.231 0 30 ADAC CC1(C)C[C@@H]1CCO 218852369 ZNCNNALLTIKKJU-LURJTMIESA-N 114.188 1.415 0 30 ADAC COC(=O)[C@H]1CC12CCC(=O)CC2 260964842 JKCQCZMYZXVEDY-MRVPVSSYSA-N 182.219 1.309 0 30 ADAC c1ccc2c(c1)C[C@H](C1OCCO1)O2 306692194 RFLDIRUTBNCJSY-SNVBAGLBSA-N 192.214 1.363 0 30 ADAC CC(=O)OC/C=C(\C)COC(C)=O 33953382 LJPNEMAMFITRSO-QPJJXVBHSA-N 186.207 1.059 0 30 ADAC C[C@@H](N)CCc1ccccn1 62153517 GWKSNKWKKKLHMV-MRVPVSSYSA-N 150.225 1.361 0 30 ADAC CC[C@H]1CC[C@@H](C(=O)O)C1 70651671 WZCASORSFXQNNX-NKWVEPMBSA-N 142.198 1.897 0 30 ADAC N=C(N)c1cccc(C(F)F)c1 107267598 OLJDJBDVNGGPBG-UHFFFAOYSA-N 170.162 1.908 0 30 ADAC C1=NN[C@H](C2CCCCC2)C1 146974782 QZJGBSAJBSFROI-VIFPVBQESA-N 152.241 1.914 0 30 ADAC CP(C)(=O)c1ccncc1 149605320 MVYWSRHZPCDSQQ-UHFFFAOYSA-N 155.137 1.330 0 30 ADAC CC(=O)C1(C(F)(F)F)CC1 202641919 RNHLQUUJBNLQQV-UHFFFAOYSA-N 152.115 1.918 0 30 ADAC CC(C)(O)c1ccnc(C(=O)O)c1 222110110 GZLPANPPXPXHDW-UHFFFAOYSA-N 181.191 1.007 0 30 ADAC N[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 251465331 VENQPSFJSQHPNV-ABXGFROZSA-N 137.226 1.380 0 30 ADAC C[C@H]1C[C@H]1c1cc(C(=O)O)no1 306389940 TVQRHFUTXODVDQ-CRCLSJGQSA-N 167.164 1.496 0 30 ADAC C[C@]1(C(=O)O)CC(=O)C12CCC2 2265383674 OCAIBUGRCXSBBI-MRVPVSSYSA-N 168.192 1.220 0 30 ADAC N[C@H]1C[C@H](Cc2ccccc2)C1 2265384705 MUEQYQYEFFZRTO-XYPYZODXSA-N 161.248 1.966 0 30 ADAC COC(=O)[C@H]1C(O)=C(C)C(=O)C[C@H]1C 402290 GRUZVKBJCPADAL-SVGQVSJJSA-N 198.218 1.217 0 30 ADAC C1CC[C@H](O[C@@H]2CCCO2)OC1 5133902 MBOJVEMNLCGPFY-DTWKUNHWSA-N 172.224 1.666 0 30 ADAC NC(=S)Cc1cccc(F)c1 19279614 OIQNCQCTDHBVNX-UHFFFAOYSA-N 169.224 1.654 0 30 ADAC COC(=O)[C@H](C)CCCC(C)=O 21987962 HFLTZADIZWIVCK-SSDOTTSWSA-N 172.224 1.555 0 30 ADAC N[C@@H](c1cccnc1)c1ccccn1 37761805 KBNVPYXMRGBMBD-NSHDSACASA-N 185.230 1.525 0 30 ADAC COc1ccc([C@H](C)O)cc1N 39089618 MMWXBNBRAPNJDT-LURJTMIESA-N 167.208 1.331 0 30 ADAC O=C(O)C1CC2(CSC2)C1 76593096 GJOUBVCEOZPSNZ-UHFFFAOYSA-N 158.222 1.214 0 30 ADAC in-vitro C[C@H]1CC[C@H](C)N(CCN)C1 84045035 JBLDWYZIFBZKGQ-IUCAKERBSA-N 156.273 1.066 0 30 ADAC in-vitro O=C(O)Cc1cccc(F)c1O 98103251 BATABRGHXNTETG-UHFFFAOYSA-N 170.139 1.158 0 30 ADAC COC[C@H](N)c1ccc2[nH]ccc2c1 104488397 BJZZTCZWPSIIHE-JTQLQIEISA-N 190.246 1.814 0 30 ADAC CCOC(=O)[C@H]1C(=O)CCC1(C)C 118480720 CDOYMQTVAXPCPY-MRVPVSSYSA-N 184.235 1.555 0 30 ADAC C=CC1(C#N)CC1 143995689 UUDXQCPDPZTCDS-UHFFFAOYSA-N 93.129 1.476 0 30 ADAC CCC(=O)C[C@@H]1CCCCN1 14444894 RHLYAWVHQJCIJV-QMMMGPOBSA-N 155.241 1.498 0 30 ADAC O=C1CC[C@H](c2ccccn2)N1 34380689 SMYNFUABUUYDDP-MRVPVSSYSA-N 162.192 1.033 0 30 ADAC CN[C@H]1CCN(c2ccccc2)C1 37241753 XGVQVOOFPKHRFD-JTQLQIEISA-N 176.263 1.485 0 30 ADAC O[C@@H]1CCC[C@@H]2C=CC=C[C@H]12 39059173 VFCHMBGAWCUDFR-LPEHRKFASA-N 150.221 1.890 0 30 ADAC Fc1cccnc1S 54700332 CXOVSPPEBNMIGI-UHFFFAOYSA-N 129.159 1.509 0 30 ADAC in-vitro OCC[C@@H]1CNc2ccccc21 71486814 WHKAAHMYIZWSAJ-MRVPVSSYSA-N 163.220 1.578 0 30 ADAC N[C@H](C(F)F)C1CCC1 87687587 SDZWZSZCRMFISG-YFKPBYRVSA-N 135.157 1.379 0 30 ADAC COc1cc(Cl)c(O)cn1 95761812 MOSKQZVEDGSQCN-UHFFFAOYSA-N 159.572 1.449 0 30 ADAC CC1(c2cc(N)[nH]n2)CC1 104689560 YRJWHQPZBNQJCR-UHFFFAOYSA-N 137.186 1.043 0 30 ADAC COc1cnc2c(c1)C(=O)CC2 238372624 AABIATTXVJVNFO-UHFFFAOYSA-N 163.176 1.219 0 30 ADAC N[C@@H]1CCC2(CCOCC2)C1 257945601 DXNWMSATKBQQPA-MRVPVSSYSA-N 155.241 1.294 0 30 ADAC O=C(O)C12CC1(c1ccccc1)C2 299805282 HEXNLIYFOJQFKV-UHFFFAOYSA-N 174.199 1.803 0 30 ADAC OCCCCCCCF 2040631 BZIZKLZGQRAKFR-UHFFFAOYSA-N 134.194 1.899 0 30 ADAC CC[C@@]1(C2CCCC2)NC(=O)NC1=O 2042049 IZEKSBWGLBFASZ-JTQLQIEISA-N 196.250 1.165 0 30 ADAC CC(C)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1 14588459 RYLFWQILVNWPEL-KXUCPTDWSA-N 172.268 1.554 0 30 ADAC C[C@@H](N)c1ncc2ccccn12 20263332 IRXGMQIWGNBYCR-SSDOTTSWSA-N 161.208 1.354 0 30 ADAC N[C@H]1CNC[C@@H](c2ccccc2)C1 44136187 RDKCGHQMCRKTCN-WDEREUQCSA-N 176.263 1.091 0 30 ADAC COc1nc(Cl)c(CO)s1 45206323 BUNVEUAGDRCJQF-UHFFFAOYSA-N 179.628 1.297 0 30 ADAC in-vitro CC(=O)N(C)n1cnc2ccccc21 59291557 ZPABCEVMXQJKOW-UHFFFAOYSA-N 189.218 1.151 0 30 ADAC CO[C@H](CC(=O)O)C(F)(F)F 62759120 XZMRZTOUMNVPQY-GSVOUGTGSA-N 172.102 1.038 0 30 ADAC in-vitro O=C1CCC[C@@H]([C@@H]2CCOC2)C1 70737470 XEQCOGGFZQKWQM-RKDXNWHRSA-N 168.236 1.782 0 30 ADAC in-vitro O[C@H]1CCNC12CCCCC2 107158473 CASQMHMCRDDMML-QMMMGPOBSA-N 155.241 1.044 0 30 ADAC in-vitro O=C(O)C(F)(F)C[C@@H]1CCCO1 257901434 OYNHXKJRRURTSZ-YFKPBYRVSA-N 180.150 1.275 0 30 ADAC [N-]=[N+]=NCCCCS(=O)(=O)Cl 387573971 KFESLQIEVUOARC-UHFFFAOYSA-N 197.647 1.646 0 30 ADAC CC12COP(=O)(OC1)OC2 2039552 SEOXVQTUPVKLTH-UHFFFAOYSA-N 164.097 1.178 0 30 ADAC OCc1cccc2c1NCC2 34222841 YEUKLPJLDSENGT-UHFFFAOYSA-N 149.193 1.147 0 30 ADAC in-vitro CC(C)CCN1CCN[C@H](C)C1 39113797 CGURGIJLMLQOBC-SNVBAGLBSA-N 170.300 1.326 0 30 ADAC O=C(O)[C@@H]1CCCC[C@@H]1c1nc[nH]n1 42041174 ADFJWUIXTMDOCM-NKWVEPMBSA-N 195.222 1.163 0 30 ADAC Cc1nccc2c(C(=O)O)c[nH]c12 44185356 XWQRCUXXPFOGNE-UHFFFAOYSA-N 176.175 1.570 0 30 ADAC COCc1ccc(CCN)cc1 44372079 KTDXXMJLLJJABP-UHFFFAOYSA-N 165.236 1.334 0 30 ADAC O[C@H]1CCC[C@H](C2CCOCC2)C1 70774283 KWGYQRYXKBCITJ-QWRGUYRKSA-N 184.279 1.964 0 30 ADAC O=C1N2CCC[C@@H]2c2cccn21 223485855 WFUBXCGMQRZLMK-MRVPVSSYSA-N 162.192 1.607 0 30 ADAC CN[C@@]1(C)C[C@H]2CC[C@H]1C2 256274683 FYOSQQMCCODNJV-CIUDSAMLSA-N 139.242 1.785 0 30 ADAC C[C@H]1CC(=O)C12CCC2 606242043 HCQJXVLSELFNAL-LURJTMIESA-N 124.183 1.766 0 30 ADAC NOc1ccc(F)cc1 34091859 BCBNXQPKZLXIOC-UHFFFAOYSA-N 127.118 1.078 0 30 ADAC [O-][N+]1=C2CCC[C@@H]2CCCC1 39111587 XDXMDWITKDYIOC-QMMMGPOBSA-N 153.225 1.922 0 30 ADAC COC1(CN)CCC(C)(C)CC1 84902800 UKDWTDHNTPDNRJ-UHFFFAOYSA-N 171.284 1.931 0 30 ADAC N[C@]1(C(=O)O)C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 145090830 UWCNBSOSTMTRND-WNPHYYBUSA-N 195.262 1.225 0 30 ADAC O=C(O)C1=C[C@H]2CC[C@@H](C1)C2 198646036 PZMDWEYWRGFPHE-NKWVEPMBSA-N 152.193 1.817 0 30 ADAC COC(=O)[C@@H]1CCC[C@H](N)CC1 215471196 NBWDADGCWZGJAF-SFYZADRCSA-N 171.240 1.067 0 30 ADAC O=Cc1cc2[nH]ncc2s1 238688454 XKPZBHIVZSIJDV-UHFFFAOYSA-N 152.178 1.437 0 30 ADAC O=C(O)[C@@H]1CCC2(C1)N=N2 575602914 WCDABLSHZXJGDG-SCSAIBSYSA-N 140.142 1.033 0 30 ADAC C[C@@H](O)C1(C(F)(F)F)CC1 885247446 YDGHMPLDQCHQAT-SCSAIBSYSA-N 154.131 1.710 0 30 ADAC N[C@@H](Cc1ccccc1)C(F)F 21994930 YTGVDDOZVMXQOI-QMMMGPOBSA-N 171.190 1.822 0 30 ADAC CCc1csc(CO)n1 61802314 QTLVQPDWGASDMC-UHFFFAOYSA-N 143.211 1.198 0 30 ADAC CC1(C)C[C@@]1(Cl)C(=O)O 78498743 CEUNXMNQSLWWMS-ZCFIWIBFSA-N 148.589 1.479 0 30 ADAC Oc1cncc(Cl)c1F 95768544 BHFXSAGZOOTPDE-UHFFFAOYSA-N 147.536 1.580 0 30 ADAC O[C@H]1OCc2cc(Cl)ccc21 98179720 JUNJSGGYQNAEMA-QMMMGPOBSA-N 170.595 1.861 0 30 ADAC CC(=O)CC=C1CC1 5159245 ZIMLGBBIXILZAQ-UHFFFAOYSA-N 110.156 1.686 0 30 ADAC CC1(C)C[C@@H](CN)C(C)(C)O1 86927191 QAPFLMUWGDXSQQ-ZETCQYMHSA-N 157.257 1.539 0 30 ADAC CCCC1=N[C@@H](C)CN[C@@H]1C 135693198 ZFDNPQHGXONMHZ-JGVFFNPUSA-N 154.257 1.608 0 30 ADAC c1cc2c3c(c1)CCN3CCC2 5162151 ODRMRGQYRJGWTH-UHFFFAOYSA-N 159.232 1.995 0 30 ADAC C1CC(C2CCNCC2)C1 23890633 LOOQDRUYWDSXME-UHFFFAOYSA-N 139.242 1.786 0 30 ADAC CCOC(=O)[C@H]1C[C@H]1OC(C)(C)C 34589649 OVMSNDNUJFFSGU-JGVFFNPUSA-N 186.251 1.753 0 30 ADAC C[C@@H](CCNC(N)=O)c1ccccc1 60394273 ASAFKSOZJWWMNN-VIFPVBQESA-N 192.262 1.849 0 30 ADAC in-vitro CC1(c2ccc(CN)cc2)OCCO1 113986904 FNYJTLDRTBOOGQ-UHFFFAOYSA-N 193.246 1.365 0 30 ADAC in-vitro CN1c2ccccc2[C@@]2(C)CCN[C@H]12 137069412 GYAREJMRCDWFCZ-VXGBXAGGSA-N 188.274 1.714 0 30 ADAC C=C1c2ncnn2[C@@H]2CCC[C@@H]12 144611143 TYDOLVCIBASIOF-JGVFFNPUSA-N 161.208 1.646 0 30 ADAC Cc1ccnc(Cl)c1[S@](=O)O 958528983 QBGAYPOMPYSKHV-UHFFFAOYSA-N 191.639 1.624 0 30 ADAC NC[C@]1(C(F)(F)F)CC[C@H](O)C1 2265384698 MCWAXKDEXHWNDL-WDSKDSINSA-N 183.173 1.039 0 30 ADAC CN1CCCc2c(O)cccc21 1233340 KXWOBLZUGGGTLT-UHFFFAOYSA-N 163.220 1.775 0 30 ADAC CN(N=O)c1ccncc1 5140764 CNXCLASNZDZCBC-UHFFFAOYSA-N 137.142 1.199 0 30 ADAC CCC[C@@H]1OCC(C)(C)O1 5839913 ASGJWJIFWZSCDB-SSDOTTSWSA-N 144.214 1.938 0 30 ADAC COc1cc(CCN)cc(OC)c1C 27299472 LLHRMWHYJGLIEV-UHFFFAOYSA-N 195.262 1.513 0 30 ADAC C[C@H]1CCCC[C@@]1(C)N 33610293 KMLNXROOABNOMI-JGVFFNPUSA-N 127.231 1.914 0 30 ADAC CCOCCCCC(=O)O 34957359 PFVOFZIGWQSALT-UHFFFAOYSA-N 146.186 1.278 0 30 ADAC CC(C)(C)c1c[nH]c(CCN)n1 36876333 RWKRVDHYEZOWAG-UHFFFAOYSA-N 167.256 1.208 0 30 ADAC CN(c1ccccc1)[C@H]1CCCNC1 37246833 KVLLAYYWNPHEFK-LBPRGKRZSA-N 190.290 1.875 0 30 ADAC O=C(O)c1nncc2ccccc12 39261639 MLGFHJHBQIXXDW-UHFFFAOYSA-N 174.159 1.328 0 30 ADAC Nc1nnc([C@H]2CCCCO2)s1 50964113 VQNNABFORVKTGR-RXMQYKEDSA-N 185.252 1.362 0 30 ADAC CC(C)(C(=O)O)c1ccno1 74342780 QWAVSZXVTQLVCU-UHFFFAOYSA-N 155.153 1.037 0 30 ADAC FC(F)(F)c1cocn1 78211720 CEDFOMFDWLUWGV-UHFFFAOYSA-N 137.060 1.693 0 30 ADAC CC(=O)[C@H]1CCO[C@H]1C 87224170 AFLWQLKUHZFTQL-NKWVEPMBSA-N 128.171 1.000 0 30 ADAC CC(C(=O)O)=C1CC1 104709496 MJIQLBQAVHNPLE-UHFFFAOYSA-N 112.128 1.181 0 30 ADAC O=C(O)C[C@@]12CCC[C@H]1C2 104727808 FYHBFSYKSVEITO-XPUUQOCRSA-N 140.182 1.651 0 30 ADAC Cc1ccc(C=O)cc1N 21304733 IFRFCGDTWWZZBG-UHFFFAOYSA-N 135.166 1.390 0 30 ADAC O=c1ccc(Cl)co1 21989740 VJTLPUOIBRMNAR-UHFFFAOYSA-N 130.530 1.293 0 30 ADAC O=c1cc(Br)cco1 21989743 KHEABNLTWKPDEL-UHFFFAOYSA-N 174.981 1.402 0 30 ADAC COC(=O)C[C@H]1CCC(=O)[C@H]1C 34132953 KFWISWTYJGPPPU-NKWVEPMBSA-N 170.208 1.165 0 30 ADAC CC[C@@H](C)n1ccnc1CO 39080613 AGUUDVLKSSGSJP-SSDOTTSWSA-N 154.213 1.346 0 30 ADAC COCC[C@@](C)(O)C(F)(F)F 45045071 XRKHOTDQNSSCMK-RXMQYKEDSA-N 172.146 1.336 0 30 ADAC in-vitro c1nc2c(s1)CSCC2 75838423 WXEAVNSXAPFUMZ-UHFFFAOYSA-N 157.263 1.932 0 30 ADAC c1nc2c3cc(cc2[nH]1)C3 100180017 CKANYSIEAFEWDS-UHFFFAOYSA-N 130.150 1.467 0 30 ADAC C[C@H]1C[C@H](C)C1C(=O)O 104711874 SVZPBNNIXYMEPB-WHFBIAKZSA-N 128.171 1.363 0 30 ADAC C[CH]C(=O)OC(C)C 113181361 CQAIQKUKEYTZFZ-UHFFFAOYSA-N 115.152 1.162 0 30 ADAC N[C@@H]1CCC[C@@H]1[C@H]1CCCO1 256069221 GBKSOGYFZFKRNV-DJLDLDEBSA-N 155.241 1.293 0 30 ADAC COC(=O)[C@H](c1cc(C)no1)C(C)C 259780396 MNUJZQUOLLHDDV-VIFPVBQESA-N 197.234 1.896 0 30 ADAC COC1(CN)CCC(F)(F)CC1 390822068 ZPJXVHHIIQNWJD-UHFFFAOYSA-N 179.210 1.540 0 30 ADAC CC(C)(C)OC(=O)n1ccoc1=O 161363 SMFQUOISBHTCOR-UHFFFAOYSA-N 185.179 1.225 0 30 ADAC NCc1ccc(N)c(Cl)c1 2524594 UKADWWBTPJFZOM-UHFFFAOYSA-N 156.616 1.381 0 30 ADAC in-vitro CC(C)(C)OC(=O)CC(F)F 17409388 XNMGXZGCOLXHOG-UHFFFAOYSA-N 166.167 1.983 0 30 ADAC C[C@@H]1CCC[C@@H](CN)C1 37245864 AVBFYDXLBKBKNT-HTQZYQBOSA-N 127.231 1.771 0 30 ADAC in-vitro O=C(O)C[C@H]1CC=CCC1 38300758 ZSSAXGUMEUVSOC-ZETCQYMHSA-N 140.182 1.817 0 30 ADAC CC1=CC(=O)OC1(C)C 39193175 ULWRKJUYKWNTOW-UHFFFAOYSA-N 126.155 1.268 0 30 ADAC O=C1CSCc2occc21 76590010 ZUJLBYBLNAIVOB-UHFFFAOYSA-N 154.190 1.709 0 30 ADAC Cc1ncc(Br)o1 84324539 ZEVVMJUKNUZQGC-UHFFFAOYSA-N 161.986 1.746 0 30 ADAC O=C(O)c1cnc(F)cc1Cl 95763725 UXCTYHJHYIHHKV-UHFFFAOYSA-N 175.546 1.572 0 30 ADAC CN1CCN(C)c2cc(O)ccc21 95924371 OWAYRUWWPXGQMH-UHFFFAOYSA-N 178.235 1.278 0 30 ADAC Oc1n[nH]c(O)c1-c1ccccc1 101006979 AIZKTZJJFLVPQX-UHFFFAOYSA-N 176.175 1.488 0 30 ADAC O=C1CS[C@H](C(F)(F)F)C1 196391580 SPDDPIMIZNZXDX-BYPYZUCNSA-N 170.155 1.623 0 30 ADAC CC(=O)c1ncc(Br)[nH]1 200148665 QIULLFCKBYDMCJ-UHFFFAOYSA-N 189.012 1.375 0 30 ADAC O=C1CC[C@H](c2ccncc2)N1 238610174 AAJFNBLOMCXHBX-MRVPVSSYSA-N 162.192 1.033 0 30 ADAC COC(=O)[C@H]1CCC[C@H](O)CC1 257837616 LIRAWKPKNNUTME-YUMQZZPRSA-N 172.224 1.101 0 30 ADAC O=[N+]([O-])CCCCF 2040719 KAWJTSCSPSPVND-UHFFFAOYSA-N 121.111 1.013 0 30 ADAC CCC(=O)OC[C@@H]1COC(C)(C)O1 2576263 NGWPJKMXMOMEGH-SSDOTTSWSA-N 188.223 1.091 0 30 ADAC biogenic O=[P@@H](O)[C@@H](O)[C@H]1CC=CCC1 5426212 DSBHGCYOYNEWJN-NKWVEPMBSA-N 176.152 1.128 0 30 ADAC in-man CCOC(=O)[C@H](C)C(=O)c1ccco1 15781231 JCKSIJMUVZSZHE-SSDOTTSWSA-N 196.202 1.662 0 30 ADAC in-vitro CCNC(=S)OCC(C)C 33650257 HMZPXZFXOANPHS-UHFFFAOYSA-N 161.270 1.553 0 30 ADAC CSc1nnc(C=O)s1 39140437 ODZQKBWRGNQQJX-UHFFFAOYSA-N 160.223 1.073 0 30 ADAC CCOC(=O)[C@@H](C)OC(C)(C)C 43638107 WMDCTIWVKYQABP-SSDOTTSWSA-N 174.240 1.753 0 30 ADAC C1=CC2(C=CC2)C1 96328240 NODMEAHDWHZSNR-UHFFFAOYSA-N 92.141 1.893 0 30 ADAC C1CCC(C2CNC2)C1 98210182 AURYAPPGLZZDDD-UHFFFAOYSA-N 125.215 1.396 0 30 ADAC in-vitro CC(C)C1=CCCCN1 100096507 XELGMJTZHBFDAL-UHFFFAOYSA-N 125.215 1.910 0 30 ADAC c1ncc([C@@H]2CCCO2)o1 606244717 ZLHXCXLICFKGCF-LURJTMIESA-N 139.154 1.526 0 30 ADAC C[C@@H]1CCCCN1C(=O)C(F)(F)F 6249956 IFJPEBWAHNJUHX-ZCFIWIBFSA-N 195.184 1.950 0 30 ADAC COC(=O)CCCCCCCO 14494997 ADTIBIOIERBRIB-UHFFFAOYSA-N 174.240 1.492 0 30 ADAC CC(C)[C@H](C)C[C@H](N)C(=O)O 38973993 VBGFCDFZIZPMLN-RQJHMYQMSA-N 159.229 1.081 0 30 ADAC CC(=O)c1cccc(NC#N)c1 39070980 VAIRPRAIYGKHEG-UHFFFAOYSA-N 160.176 1.782 0 30 ADAC CC1=N[C@@H]2CCC[C@H]2N=C1C 39113423 UEXCOFAQSFOTPJ-RKDXNWHRSA-N 150.225 1.843 0 30 ADAC CCOCc1nc(C)c(C)nc1C 39114276 MEUDNGHLWXHGLG-UHFFFAOYSA-N 180.251 1.938 0 30 ADAC CC(C)C[C@H](O)[C@@H](C)C(=O)O 52259257 PCXUDLCCHUMCBM-RQJHMYQMSA-N 160.213 1.114 0 30 ADAC Cc1c(C(=O)O)ccc2cncn12 90225784 BFWGNJZOMSIIKB-UHFFFAOYSA-N 176.175 1.341 0 30 ADAC in-vitro COc1cccc([C@H](N)C(C)C)n1 104524030 HNLVCMISMOJDQK-SNVBAGLBSA-N 180.251 1.746 0 30 ADAC O=P1(c2ccccc2)CCNCC1 114796470 GBGBYLHZZQIYJD-UHFFFAOYSA-N 195.202 1.278 0 30 ADAC COc1ccc(O)cc1NC(N)=S 142179315 UYKHXNJQBOTXMJ-UHFFFAOYSA-N 198.247 1.056 0 30 ADAC CN(C)[S@@](=N)(=O)c1ccc(N)cc1 950757284 PJCZUZJRJCJFGC-CYBMUJFWSA-N 199.279 1.151 0 30 ADAC C=C(Cl)C(=O)OCC 1608903 CVUNPKSKGHPMSY-UHFFFAOYSA-N 134.562 1.302 0 30 ADAC CC(=O)Nc1cncs1 2387239 ORPHTHLBCANLDB-UHFFFAOYSA-N 142.183 1.102 0 30 ADAC CC[C@H](C)[C@H](C)CN 37745489 RAGDXPNFHKXRDH-NKWVEPMBSA-N 115.220 1.627 0 30 ADAC CC(C)c1ncc(O)cn1 39052978 XCEXBOISODMPOG-UHFFFAOYSA-N 138.170 1.306 0 30 ADAC OCC1=NO[C@@H](c2ccccc2)C1 39291598 ZMJLEBRQBCXOFI-SNVBAGLBSA-N 177.203 1.496 0 30 ADAC CCOC1(C(=O)O)CCCCC1 41923428 HWTPALHYKHETAH-UHFFFAOYSA-N 172.224 1.810 0 30 ADAC CCC[C@H]1CCN1 44257575 OGZXOVGUHFDHOO-LURJTMIESA-N 99.177 1.148 0 30 ADAC CC1(O)CCC(CC(=O)O)CC1 65731528 PTSYOPJNBMGCPE-UHFFFAOYSA-N 172.224 1.402 0 30 ADAC in-vitro CCC(C)(C)N(C)CCC(=O)OC 68999977 LXPFEDQDYSWAGI-UHFFFAOYSA-N 187.283 1.670 0 30 ADAC CC(C)[C@H](N)C1CCC1 78677661 SHVVTJKUEPSFSW-QMMMGPOBSA-N 127.231 1.770 0 30 ADAC O[C@H](C(F)F)C1CCOCC1 87687010 LHSSPQTVUHXJLV-LURJTMIESA-N 166.167 1.039 0 30 ADAC O=C(O)c1ccnn1C(F)(F)F 140458562 NUDUQRFWVVQTNT-UHFFFAOYSA-N 180.085 1.058 0 30 ADAC c1nc(CCC[C@@H]2CCCCN2)c[nH]1 13530284 UXYHRAYDBQKHHN-JTQLQIEISA-N 193.294 1.875 0 30 ADAC CCCN1[C@@H](C)CNC[C@@H]1C 19801194 TYTITCUEUIIXNP-IUCAKERBSA-N 156.273 1.079 0 30 ADAC C1=COc2cnccc2OC1 23671388 SGVSGFZNNMTMHV-UHFFFAOYSA-N 149.149 1.367 0 30 ADAC CNc1ccc(C[C@@H](C)N)c(C)c1 34115692 ADMXVTGQLULJGR-SECBINFHSA-N 178.279 1.926 0 30 ADAC CC(=O)N1CC[C@H]2CCC[C@H]21 39069976 WUIVCLLDKQXMPX-RKDXNWHRSA-N 153.225 1.407 0 30 ADAC Nc1cnc(-c2ccsc2)cn1 44117355 TVLIZLWEJGLKAS-UHFFFAOYSA-N 177.232 1.787 0 30 ADAC COC(=O)c1c[nH]c(CC(C)C)n1 51170832 BWPYGFYYEUZJOR-UHFFFAOYSA-N 182.223 1.395 0 30 ADAC in-vitro Cc1cc(F)cnc1CO 91301640 DIIQRVUEDFESBX-UHFFFAOYSA-N 141.145 1.021 0 30 ADAC O=C1CCc2cc(O)c(F)cc2N1 257934690 PTSLWVUGUYFVGW-UHFFFAOYSA-N 181.166 1.416 0 30 ADAC CC[C@@H](C)OC[C@H](C)O 2003401 KJOVIRMWPFJSTR-NKWVEPMBSA-N 132.203 1.182 0 30 ADAC CCOCC(=O)Nc1ccncc1 5948383 PVYPXIHIIFLIKD-UHFFFAOYSA-N 180.207 1.057 0 30 ADAC CC[C@H](O)CCCC(=O)O 33820326 ICKVZOWXZYBERI-LURJTMIESA-N 146.186 1.012 0 30 ADAC C[C@H](O)[C@H]1CC=CCC1 38611711 ZBTVKVSHKXTLBJ-YUMQZZPRSA-N 126.199 1.724 0 30 ADAC C/C(=C1/C[C@@H]1C(=O)O)C1CC1 39066274 QTHJCUHFMGTJEB-IVGLGHLBSA-N 152.193 1.817 0 30 ADAC CC(=O)[C@]1(C)CCOC1 39068315 ZUENCOPVMCFMLO-SSDOTTSWSA-N 128.171 1.002 0 30 ADAC CN1CCN2Cc3ccccc3[C@@H]2C1 39115368 HEKLTJNYTBKHEW-LBPRGKRZSA-N 188.274 1.489 0 30 ADAC N[C@H]1C(=O)Nc2cccc(Cl)c21 42135602 RDMXTPWBHNCLGF-SSDOTTSWSA-N 182.610 1.292 0 30 ADAC O=C(O)c1noc2ccc(F)cc12 82873171 UVIKIZJWOLGNSL-UHFFFAOYSA-N 181.122 1.665 0 30 ADAC in-vitro CO[C@H](C)c1nsc(Cl)n1 86591968 BHXZKWCAVLUHLQ-GSVOUGTGSA-N 178.644 1.899 0 30 ADAC in-vitro Fc1ccc([C@H]2C[C@H]3CC[C@H]2N3)cn1 100577451 DCJIJGZSYBOUGL-OPRDCNLKSA-N 192.237 1.829 0 30 ADAC in-vitro CC(C)(C)OC(=O)N1N[C@H]2CC[C@H]1C2 144054928 VAHQKKAENCFNEX-YUMQZZPRSA-N 198.266 1.663 0 30 ADAC O[C@H]1CC[C@H](NCC2CC2)CC1 252702984 JGXYDNFUKDMZCF-MGCOHNPYSA-N 169.268 1.290 0 30 ADAC CC(C)n1cc(S)nn1 2265384871 BCFUGMYEYLHLCX-UHFFFAOYSA-N 143.215 1.148 0 30 ADAC O[C@H]1C=CC=C(c2ccccc2)[C@H]1O 403273 UMAHGMFKBJHGME-NWDGAFQWSA-N 188.226 1.362 0 30 ADAC in-vitro CN[C@@H]1CCc2cc(OC)ccc21 1566994 XAPXNLVCUYGNLH-LLVKDONJSA-N 177.247 1.902 0 30 ADAC CCCCNc1cc(=S)nc(N)[nH]1 1670215 AWZDAXGSRGUSGX-UHFFFAOYSA-N 198.295 1.933 0 30 ADAC COC(=O)c1ccsc1F 39087211 DQDUDUMFLSERKT-UHFFFAOYSA-N 160.169 1.674 0 30 ADAC CC[C@@H]1C=CCN1C(=O)OC 39087919 XDNBOOULOAWNKN-SSDOTTSWSA-N 155.197 1.403 0 30 ADAC CC(C)(C)N1CCN(N=O)CC1 39113709 QEXFGMQSLGQHJS-UHFFFAOYSA-N 171.244 1.084 0 30 ADAC CN(CCO)CC1CCCC1 50104650 QGXZTHCOIRZLRN-UHFFFAOYSA-N 157.257 1.101 0 30 ADAC COc1cc(N)ccc1C=O 75844166 KFCDSHMWJNXPAI-UHFFFAOYSA-N 151.165 1.090 0 30 ADAC in-vitro CNc1cn(Cc2ccccc2)nn1 82088861 DYTZXKWPVUWABS-UHFFFAOYSA-N 188.234 1.368 0 30 ADAC CC[C@@H](C)c1nc(N)no1 82539044 VUQAASCCQZTWOG-SCSAIBSYSA-N 141.174 1.165 0 30 ADAC C[C@@H](N)c1cc(C(F)(F)F)n[nH]1 82870910 HHZBZNKEVOBGRT-GSVOUGTGSA-N 179.145 1.448 0 30 ADAC C[C@@H]1NCCn2c1nc1ccccc12 83965968 BHCRNRYUWFKYNK-QMMMGPOBSA-N 187.246 1.701 0 30 ADAC CC(C)n1cc2c(n1)[C@@H](N)CCC2 95829401 GXNCFAWCECSKLK-VIFPVBQESA-N 179.267 1.800 0 30 ADAC in-vitro COC(=O)[C@@H]1C[C@H]2CC[C@H]1C(=O)C2 140199544 SEMVHDFTQDJSML-BWZBUEFSSA-N 182.219 1.165 0 30 ADAC CC(=O)[C@H]1CCCCC(=O)C1 211379938 NOFWFTQDTAYPQN-QMMMGPOBSA-N 154.209 1.725 0 30 ADAC Clc1cccc2cncn12 211519118 LROMOFAGAPWSOX-UHFFFAOYSA-N 152.584 1.988 0 30 ADAC CN[C@H](C)Cc1ccc2[nH]ncc2c1 219707456 SJBUOATYMRXERQ-MRVPVSSYSA-N 189.262 1.713 0 30 ADAC C[C@@H](CN)OCc1ccccc1 1649049 PGUFECZTCNQNTE-VIFPVBQESA-N 165.236 1.550 0 30 ADAC CCOC1OC(C)(C)C(C)(C)O1 5858659 OIANMOSENHQVOP-UHFFFAOYSA-N 174.240 1.911 0 30 ADAC C[C@H]1CCCC(C)(C)O[C@@H]1CO 6037488 NRHSOPLJFZHMIN-DTWKUNHWSA-N 172.268 1.963 0 30 ADAC COc1ccc([C@@H](O)CN(C)C)cc1 19784777 UWKIAYYRGPTMIS-NSHDSACASA-N 195.262 1.290 0 30 ADAC CN1CC[C@H]([C@@H](O)c2cccnc2)C1 22063430 QSINNZHLMQZOOX-QWRGUYRKSA-N 192.262 1.067 0 30 ADAC Cc1onc(Cl)c1C(=O)O 39113104 KCWZIRCPVAERRV-UHFFFAOYSA-N 161.544 1.335 0 30 ADAC O[C@@]1(Cc2ccc(F)cc2)CCNC1 70650386 BJXMLTQXVRUPPK-LLVKDONJSA-N 195.237 1.093 0 30 ADAC NCCCn1cnc2c1CCCC2 74304339 APBFJYRABCTHKX-UHFFFAOYSA-N 179.267 1.111 0 30 ADAC Cc1cc(Cl)on1 82053096 JKYWQVCSFFZMSB-UHFFFAOYSA-N 117.535 1.636 0 30 ADAC N[C@H]1CCCCC[C@@H]1F 88611422 ZRWYGOIICXWZNW-BQBZGAKWSA-N 131.194 1.616 0 30 ADAC COc1ccc2c(c1)CNCC21CC1 91368602 DMJCJHXVYFBYJQ-UHFFFAOYSA-N 189.258 1.830 0 30 ADAC COC1[C@H]2C=C[C@H]1CC2 100057403 RELKQDGGKGDNGY-BQBZGAKWSA-N 124.183 1.597 0 30 ADAC OC[C@@H]1CCCC[C@@H]1F 108280517 DNYBVZRUZMOHQE-BQBZGAKWSA-N 132.178 1.507 0 30 ADAC Cn1cnc(N)c1-c1ccccc1 238526424 RUBQDKXIQYTPDK-UHFFFAOYSA-N 173.219 1.669 0 30 ADAC Cc1cccc(C[C@](C)(O)[C@@H](C)N)c1 306434261 ZKIJDFJYDZBELF-PWSUYJOCSA-N 193.290 1.636 0 30 ADAC CC[C@H](C)[C@@H](O)C[C@H](C)O 306437870 FNWJZNQLNMUDGE-FXQIFTODSA-N 146.230 1.164 0 30 ADAC O=C1CCC2(CCCC2)[C@H](O)C1 725358890 AEFKYSSOEHPNEE-SECBINFHSA-N 168.236 1.661 0 30 ADAC CC[C@H](C)C(CC)(CO)CO 5924586 FAPQAMNNSKCDTL-QMMMGPOBSA-N 160.257 1.414 0 30 ADAC O=C1C[C@@H]2C=CCC[C@H]12 34327578 JKLZCTYQZFXPSW-BQBZGAKWSA-N 122.167 1.542 0 30 ADAC CCOC(=O)N(CC)C(C)C 70227570 IEYJTEMOBSSRTK-UHFFFAOYSA-N 159.229 1.873 0 30 ADAC CC(C)Cc1ccc([C@H](O)CO)cc1 71506781 SSTUHTOROWEIFL-GFCCVEGCSA-N 194.274 1.911 0 30 ADAC CC(C)(C)OC(=O)C1(N)CCC1 84887977 CGUJSNKYHNQLMB-UHFFFAOYSA-N 171.240 1.210 0 30 ADAC Cc1nc(Cl)cnc1C=O 95774778 LQTDDHWTKPKRTP-UHFFFAOYSA-N 156.572 1.251 0 30 ADAC CC(=O)S[C@@H](C)C(=O)OC(C)C 96333888 JNUYSKPVUTYTTJ-LURJTMIESA-N 190.264 1.606 0 30 ADAC CN1C(=O)C(C)(C)c2ccc(O)cc21 143604615 WZADRYDUBBGITL-UHFFFAOYSA-N 191.230 1.646 0 30 ADAC COc1ncc(CC(C)C)nc1C 26674168 RSRBELMBYIBNLC-UHFFFAOYSA-N 180.251 1.992 0 30 ADAC O=Cc1cnc(Br)o1 30678087 IFGUJPMMPKLZMD-UHFFFAOYSA-N 175.969 1.250 0 30 ADAC CC(C)COC[C@H](C)OC[C@H](C)O 33506164 IRMJKQPPTUZTNE-UWVGGRQHSA-N 190.283 1.445 0 30 ADAC C[C@@H]1CN(C)CCS1 34412338 RHVDTUGABBCLDX-ZCFIWIBFSA-N 131.244 1.054 0 30 ADAC C[C@H]1CNc2ccccc2CN1 34492144 ZLIUMKCATAQABP-QMMMGPOBSA-N 162.236 1.590 0 30 ADAC CC1=C(C)[C@H](O)CCC1 38292323 YTNFMLLVVZDUOZ-MRVPVSSYSA-N 126.199 1.868 0 30 ADAC COC(=O)N1C=C(C)[C@@H]2C=C(C)[C@H]21 39139090 QGNSSYLCRORADW-DTWKUNHWSA-N 179.219 1.917 0 30 ADAC Cc1cc(-c2ccccn2)nc(N)n1 52837949 OJBWUUONURPDTH-UHFFFAOYSA-N 186.218 1.429 0 30 ADAC in-vitro Cc1noc(C(C)C)c1N 77260262 BXRYLEVCZYAZGC-UHFFFAOYSA-N 140.186 1.689 0 30 ADAC Nc1cc(OCC(F)(F)F)ccn1 95830117 XUPWSJQUWPOAOZ-UHFFFAOYSA-N 192.140 1.605 0 30 ADAC O[C@@H]1CC[C@@H]2CCC[C@H]1O2 96347556 IYLHYOVERYCLOT-XLPZGREQSA-N 142.198 1.079 0 30 ADAC CO[C@H]1C[C@@H]2CC(=O)C[C@H]12 238402639 YXCRUKFBMHBVMQ-GEVIPFJHSA-N 140.182 1.000 0 30 ADAC CC1=C(C)C[PH](=O)C1 255996717 QHHKADZECNPHQH-UHFFFAOYSA-N 130.127 1.896 0 30 ADAC COC(=O)[C@@H]1CC[C@H]2NCCC[C@H]2C1 260164868 SJXGOEDSSXHJMU-IVZWLZJFSA-N 197.278 1.328 0 30 ADAC NC(=O)N1CCC[C@@H]1C(F)(F)F 616633259 NOXRJSQCVMXQFP-SCSAIBSYSA-N 182.145 1.092 0 30 ADAC O=C(O)CCC12CC(C1)C2 2265364060 YMAOWXDXGCVBPU-UHFFFAOYSA-N 140.182 1.651 0 30 ADAC C[C@H](CCCCO)C(C)(C)O 33506100 BGQNNKZAJXZSPQ-MRVPVSSYSA-N 160.257 1.556 0 30 ADAC Cc1cnc2c(n1)[C@H](C)CC2 33951623 BSJXUYSXMSRKHW-ZCFIWIBFSA-N 148.209 1.835 0 30 ADAC C[C@H](O)C1(C)CC1 35598585 DMQPCUMOKHCHSB-YFKPBYRVSA-N 100.161 1.167 0 30 ADAC C[C@@H]1COc2ccccc2[C@@H]1N 35732310 ZZNNYMMLWMBZOR-GMSGAONNSA-N 163.220 1.715 0 30 ADAC Cc1nc([C@H](C)N)[nH]c1C 36872156 OJNHYZJZNFJNRP-BYPYZUCNSA-N 139.202 1.046 0 30 ADAC CC(=O)Nc1sccc1F 39088786 BEZMQWHDJLHTHO-UHFFFAOYSA-N 159.185 1.846 0 30 ADAC Nc1ccc(O)c(F)c1Cl 39129524 NNSXHCJONSYHGX-UHFFFAOYSA-N 161.563 1.767 0 30 ADAC c1cnc2cc3c(cc2n1)CCN3 39134382 FJTQNCVZTFZAOE-UHFFFAOYSA-N 171.203 1.598 0 30 ADAC COc1ccnc(Cl)c1F 88189842 XRZFYEWVWSZOON-UHFFFAOYSA-N 161.563 1.883 0 30 ADAC in-vitro COC(=O)/C=C/[C@H]1CCC(=O)C1 137028511 YTBSQIXNRCBMLK-OHCKJTPYSA-N 168.192 1.085 0 30 ADAC OCC1CC(C2CC2)C1 216126341 VDMZWKKVXGYAMU-UHFFFAOYSA-N 126.199 1.415 0 30 ADAC COCCC(C)(C)CC(=O)O 238330161 WNBWMBLNGCUCKL-UHFFFAOYSA-N 160.213 1.524 0 30 ADAC CO[C@]1(CN)C[C@@H](C)C[C@@H](C)C1 252193714 VGGIUWCWKNULGT-MYJAWHEDSA-N 171.284 1.786 0 30 ADAC NS(=O)(=O)c1ccsc1Cl 306250040 XIOLQAKKUCPGGY-UHFFFAOYSA-N 197.668 1.049 0 30 ADAC CCOC(=O)[C@H]1CC12CC(C(=O)O)C2 725378653 AKHUJHGPWNAGMI-PRZNWYJVSA-N 198.218 1.050 0 30 ADAC FCc1cccnc1 15042156 WMCGGHPSLQFUDV-UHFFFAOYSA-N 111.119 1.551 0 30 ADAC N[C@H](C1CC1)[C@H]1CCCOC1 17764435 XPQMXYVACLNHHG-DTWKUNHWSA-N 155.241 1.150 0 30 ADAC Cc1nc2c(s1)CCC[C@H]2CN 33874351 MUMCMYYMLIPEGV-ZETCQYMHSA-N 182.292 1.830 0 30 ADAC in-vitro CC(C)C[C@@H](O)[C@@H](C)C(=O)O 34540175 PCXUDLCCHUMCBM-RNFRBKRXSA-N 160.213 1.114 0 30 ADAC Cc1coc(C)c1C=O 36047151 MGSAYHDYMMHZQE-UHFFFAOYSA-N 124.139 1.709 0 30 ADAC in-vitro O=C(O)[C@H]1C[C@@H]1C1CCCC1 51690472 ZRBBKMRFKSYVAN-SFYZADRCSA-N 154.209 1.897 0 30 ADAC COc1ccc(CC2(O)CC2)cc1 54346666 HUONNQXJOPGIMM-UHFFFAOYSA-N 178.231 1.763 0 30 ADAC in-vitro CO[C@H]1CCC[C@H](CN)C1 69846040 WDZRIXASMZZTBL-YUMQZZPRSA-N 143.230 1.150 0 30 ADAC c1c([C@@H]2CCCN2)noc1C1CC1 88039717 WSQPSQWYENAPEC-QMMMGPOBSA-N 178.235 1.977 0 30 ADAC OCc1cc(Cl)cc2c1OCC2 95348135 ROOKXKYVLQHALV-UHFFFAOYSA-N 184.622 1.767 0 30 ADAC in-vitro C[C@@H]1NCC[C@H]1C(F)(F)F 98210110 QQXQZXDBICHVKM-CRCLSJGQSA-N 153.147 1.547 0 30 ADAC C[C@@H]1CC[C@@H](N)C[C@H]1C 101632130 PKVFZJADFGHKEM-BWZBUEFSSA-N 127.231 1.770 0 30 ADAC in-vitro C[C@H]1CNCCc2ccc(O)cc21 238473834 BPZJXPSWBMCBSH-QMMMGPOBSA-N 177.247 1.641 0 30 ADAC C1[C@H]2O[C@H]3C[C@@H]4[C@@H]1[C@H]1C[C@H]4[C@@H]3[C@@H]21 239284861 CFOAUYKRGYUXNC-KHYOURGRSA-N 162.232 1.676 0 30 ADAC O=C(O)[C@@H]1[C@@H]2CCC(F)(F)[C@@H]21 722626652 HXEVQMYLHFHTHR-LMVFSUKVSA-N 162.135 1.362 0 30 ADAC CC(C)C(=O)Cc1ccnc(Cl)n1 2265356090 QYJKDSWMGCOKHN-UHFFFAOYSA-N 198.653 1.898 0 30 ADAC C[C@H]1SC1(C)C 6030522 TWNJQGQIVBDVAB-SCSAIBSYSA-N 102.202 1.900 0 30 ADAC O=Cc1n[nH]c2ccc(O)cc12 14983637 VSEHFSVJKJQICE-UHFFFAOYSA-N 162.148 1.081 0 30 ADAC C[C@@H]1CCCC[C@H]1NCCO 20052907 IWNHWTZZFLTMPV-RKDXNWHRSA-N 157.257 1.147 0 30 ADAC CC(=O)Cc1cncs1 39069111 ALZGTEGVQIFGGR-UHFFFAOYSA-N 141.195 1.275 0 30 ADAC Cc1nc(C)n(C#N)c1C 39078146 MVDCIVTVRKZFHD-UHFFFAOYSA-N 135.170 1.138 0 30 ADAC NOc1ccc(Cl)cc1 39248655 HSWPRGXFWCEPCF-UHFFFAOYSA-N 143.573 1.593 0 30 ADAC in-vitro c1cc2ncn3cc4nc4c(c1)c23 45238549 CYFYAIFADQCWPL-UHFFFAOYSA-N 167.171 1.911 0 30 ADAC c1cnc2ccc(-c3nnn[nH]3)cc2c1 62801459 QYCRJBHJHMRIOW-UHFFFAOYSA-N 197.201 1.415 0 30 ADAC CC[C@H](CCC(=O)O)OC 78214378 QENIHYLBUYTEMX-ZCFIWIBFSA-N 146.186 1.276 0 30 ADAC OCc1ccsc1Cl 81915132 FESBOVOYXJZFOX-UHFFFAOYSA-N 148.614 1.894 0 30 ADAC in-vitro CN[C@@H](c1ccccc1)c1nc[nH]n1 83746674 CFLFUDDQGYKDDV-VIFPVBQESA-N 188.234 1.114 0 30 ADAC N[C@@H]1C[C@H]1C1CCC1 85578530 VTQMMGJTTDHSFV-NKWVEPMBSA-N 111.188 1.134 0 30 ADAC O=Cc1ncc(F)c(Cl)c1F 98180817 CDAPOHDXEDTTDA-UHFFFAOYSA-N 177.537 1.826 0 30 ADAC C[C@H](CO)[C@@H]1CCCCO1 213705732 IDPHCOUJGUYMCZ-SFYZADRCSA-N 144.214 1.184 0 30 ADAC CSc1ncnc(Cl)c1C=O 15444562 DLRBIMKQRBPPTP-UHFFFAOYSA-N 188.639 1.664 0 30 ADAC CCc1onc(C)c1CN 19056136 VDNQLDAHUXJXRF-UHFFFAOYSA-N 140.186 1.004 0 30 ADAC CCc1cc(C)cc(=O)o1 22005002 OOJGOOZLZPDSGU-UHFFFAOYSA-N 138.166 1.511 0 30 ADAC NC[C@@H]1CC[C@@H](c2ccccc2)O1 35837231 IAIACGGIZWXQIK-QWRGUYRKSA-N 177.247 1.865 0 30 ADAC in-vivo O[C@@H]1CCC[C@@H]2C=CC=C[C@@H]12 39059175 VFCHMBGAWCUDFR-IVZWLZJFSA-N 150.221 1.890 0 30 ADAC CC[C@H](C)n1ccnc1CO 39080615 AGUUDVLKSSGSJP-ZETCQYMHSA-N 154.213 1.346 0 30 ADAC C[C@@H]1NC(=O)Nc2ccccc21 39213801 IFRDJPSZEQELJW-LURJTMIESA-N 162.192 1.883 0 30 ADAC Cn1ccnc1[C@@H]1CCCC(=O)C1 70737778 AWGHPQAZHCPYFZ-MRVPVSSYSA-N 178.235 1.647 0 30 ADAC in-vitro NCCc1ccc2c(c1)COCC2 82398231 SOCVBIUEYOONMO-UHFFFAOYSA-N 177.247 1.261 0 30 ADAC O=C(O)[C@@H](O)C1CCCCCCC1 85446064 MNIILZGXBQLWTG-VIFPVBQESA-N 186.251 1.792 0 30 ADAC O=C(O)[C@H]1CCc2ccc(Cl)nc21 88189802 ZVCZYJAQARLEMQ-LURJTMIESA-N 197.621 1.849 0 30 ADAC Nc1cnc2cc(F)ccn12 238601978 JVFHQGDSOAUURW-UHFFFAOYSA-N 151.144 1.056 0 30 ADAC Cc1nnn(-c2ccccc2)c1C=O 257916662 QXOONYQKCNDJKQ-UHFFFAOYSA-N 187.202 1.388 0 30 ADAC C1CC2(C1)CN[C@@H]2C1CCOCC1 306182576 WQPCDQSIEYKCNU-SNVBAGLBSA-N 181.279 1.555 0 30 ADAC Cc1cc(-c2ccsc2)n[nH]c1=O 133380 GMOUDDNYVBZXOG-UHFFFAOYSA-N 192.243 1.807 0 30 ADAC CN1CCC(NCC2CC2)CC1 19884648 QSXZRJNFHGBICD-UHFFFAOYSA-N 168.284 1.080 0 30 ADAC Cc1nccn1-c1ccc(N)c(F)c1 21987611 FYPWCYYDNHFMPL-UHFFFAOYSA-N 191.209 1.902 0 30 ADAC COC1=CC(=O)O[C@@H]1c1ccccc1 32217887 SJNQQDMIMLRHNN-LLVKDONJSA-N 190.198 1.815 0 30 ADAC CCCn1cncc1C(=O)OC 39058699 KPVOYVGXWJOQDK-UHFFFAOYSA-N 168.196 1.080 0 30 ADAC COc1ccc(C)cc1C(=O)CO 39090051 AICHTDIPDIDLPQ-UHFFFAOYSA-N 180.203 1.179 0 30 ADAC C[C@@H](N)CN(C)C(=O)OC(C)(C)C 71618832 QWQQJKYSTUZVDK-SSDOTTSWSA-N 188.271 1.201 0 30 ADAC C[C@@H](N)c1cccc2nccn12 82405034 KRLKQJWUKKCWBR-SSDOTTSWSA-N 161.208 1.354 0 30 ADAC OC[C@@H]1C[C@H]2CCC[C@@H]12 137567712 AHDRZMIBSREKRW-GJMOJQLCSA-N 126.199 1.415 0 30 ADAC C[C@@H]1C[C@@H]1CCCO 218783721 YRDUUAXRCRMGFV-RQJHMYQMSA-N 114.188 1.415 0 30 ADAC Cc1c(C(=O)O)cc(C2CC2)n1C 536952909 FKGLEWLFULVGNW-UHFFFAOYSA-N 179.219 1.909 0 30 ADAC C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)O 575568413 DSTDHBHQZMEDCT-UCROKIRRSA-N 140.182 1.363 0 30 ADAC in-vitro C[C@@H](CN)c1ncccc1F 958687127 IHSHSOLTPWLARH-LURJTMIESA-N 154.188 1.283 0 30 ADAC O=C(O)C(CC1CCCC1)C(=O)O 2505459 DKAOCRJQKXPHKR-UHFFFAOYSA-N 186.207 1.352 0 30 ADAC CC(=O)C[C@@H]1C[C@H](C)CCO1 5735723 LBOQZBRHNXPXIY-APPZFPTMSA-N 156.225 1.781 0 30 ADAC Cc1ccc2no[n+]([O-])c2c1C 39133634 APJBIWQXPKXRNQ-UHFFFAOYSA-N 164.164 1.078 0 30 ADAC O[C@@H]([C@@H]1CCCCN1)C(F)(F)F 57219157 BPFMROPVHHAXCC-WDSKDSINSA-N 183.173 1.052 0 30 ADAC in-vitro Clc1nc2cnccc2o1 84311394 ZTUVRJFCYZKORR-UHFFFAOYSA-N 154.556 1.876 0 30 ADAC C1=COc2cnccc2N1 100099325 SHMXNPMTUAYBEK-UHFFFAOYSA-N 134.138 1.357 0 30 ADAC [N-]=[N+]=N[C@@H]1CC[C@@H](C(=O)O)C1 142012142 FEAFRPMBNOUQGB-RFZPGFLSSA-N 155.157 1.550 0 30 ADAC Clc1cc2c(cn1)CNCCO2 257947710 VVVAOCOZMPXPDI-UHFFFAOYSA-N 184.626 1.217 0 30 ADAC CC[C@@H]1C[C@H]1CC(=O)OC 260775158 OLIGHXXCNUWPTH-RQJHMYQMSA-N 142.198 1.596 0 30 ADAC NC[C@H]1C(F)(F)C12CCC2 958644907 RBKYVWHIOYTUJO-RXMQYKEDSA-N 147.168 1.381 0 30 ADAC O=C(O)C1(c2ccncc2)CCCC1 39112134 PMYJYLQTSHWNJA-UHFFFAOYSA-N 191.230 1.978 0 30 ADAC OC1(C2CCCC2)CC1 54346767 DESHFVVHORICQT-UHFFFAOYSA-N 126.199 1.702 0 30 ADAC COc1ccc2c(c1)C(=O)[C@@H](N)CC2 83824587 FCGKBQNZVWGRGP-JTQLQIEISA-N 191.230 1.151 0 30 ADAC in-vitro Fc1cccc(-c2cn[nH]n2)c1 95564261 WNANQHRGHUEEFC-UHFFFAOYSA-N 163.155 1.611 0 30 ADAC CC(C)(C)COC#N 96347605 VCXUAVBUVJXKSR-UHFFFAOYSA-N 113.160 1.530 0 30 ADAC C#CC[C@@H]1CCCCO1 136653989 CUMDSDTZMMDOPL-MRVPVSSYSA-N 124.183 1.579 0 30 ADAC Nc1ccc(C(F)(F)F)c(CO)c1 259393381 HXUBNJKIIAOFAQ-UHFFFAOYSA-N 191.152 1.780 0 30 ADAC O=C(O)[C@H]1CCC2(C1)N=N2 575602913 WCDABLSHZXJGDG-BYPYZUCNSA-N 140.142 1.033 0 30 ADAC CC(C)[C@@H](N)CN1CCCC1 20071396 YFGHMMMMWUCNNO-VIFPVBQESA-N 156.273 1.066 0 30 ADAC in-vitro c1cc2c(cn1)CCCNC2 23670838 PVHAJUVUESKYTD-UHFFFAOYSA-N 148.209 1.117 0 30 ADAC CC(=O)CC(C)(C)F 36458506 AZTRNPNDARHJQO-UHFFFAOYSA-N 118.151 1.714 0 30 ADAC CO[C@@H]1c2ccccc2CCN1C 38350445 LHBBWXGFVVODAM-LLVKDONJSA-N 177.247 1.820 0 30 ADAC CC[C@@H](C)CCN1CCNCC1 39115014 QYPRPORKFUOWIR-SNVBAGLBSA-N 170.300 1.328 0 30 ADAC c1cc2cnncc2s1 39252790 BECCJFVVNMJZMR-UHFFFAOYSA-N 136.179 1.691 0 30 ADAC COc1ccc(O)c(Cl)c1O 39475118 FLLKEIPUAOSBCF-UHFFFAOYSA-N 174.583 1.760 0 30 ADAC Cc1cccc(-c2cnc(CN)[nH]2)c1 41046991 AIOUCVQUJUKASD-UHFFFAOYSA-N 187.246 1.844 0 30 ADAC Cc1cc(C(=O)O)ccc1CN 75546735 VGZUHCPDFVCBCB-UHFFFAOYSA-N 165.192 1.152 0 30 ADAC CCc1nn(C)c(CN)c1Cl 84280763 HOFOLDKIDCQQNG-UHFFFAOYSA-N 173.647 1.095 0 30 ADAC COCc1ccc2c(N)noc2c1 88190074 GHZMPEYNUWHLHQ-UHFFFAOYSA-N 178.191 1.556 0 30 ADAC COc1cccc([C@@H](N)CF)c1 107121954 ZFPZCGDSODIWIJ-VIFPVBQESA-N 169.199 1.665 0 30 ADAC C[C@]1(O)C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@@H]1O 256411095 DEBPKBTUBBZEPB-URIQBSJHSA-N 196.290 1.554 0 30 ADAC C[C@@]1(C(=O)O)C[C@@H]1C(F)(F)F 306399643 MVNRGPSCFHXBBA-WVZVXSGGSA-N 168.114 1.660 0 30 ADAC O=C1NCCc2c1[nH]c1c2CCCC1 328578144 AVCWQRAKHPMWII-UHFFFAOYSA-N 190.246 1.179 0 30 ADAC CN(C)C(=S)NCc1cccnc1 98633 QQERVKDBLVWZQW-UHFFFAOYSA-N 195.291 1.018 0 30 ADAC CC[C@@H](Cc1cccc(N)c1)C(=O)O 5316978 ZRRVWPUAOKIETO-VIFPVBQESA-N 193.246 1.922 0 30 ADAC C[C@@H]1C[C@@H](O)c2ccncc21 13404986 PAULFLQQVQANMT-HZGVNTEJSA-N 149.193 1.622 0 30 ADAC NCCc1cccc2nccnc12 20445882 YTKILTMUVCFSHI-UHFFFAOYSA-N 173.219 1.131 0 30 ADAC C[C@H]1CCN2CCC[C@H]12 34582467 BFHBAQJJQJPDGF-JGVFFNPUSA-N 125.215 1.491 0 30 ADAC C=Cc1ncccc1OC(C)=O 39089492 GVAHKDLRAUVDIR-UHFFFAOYSA-N 163.176 1.650 0 30 ADAC CC(C)N[C@@H]1CCCNCC1 82666750 OCXRDTCFZFNLFS-SECBINFHSA-N 156.273 1.127 0 30 ADAC C[C@@H]1CCC[C@](O)(CO)C1(C)C 90726936 XSQFVMWJZDOWBE-SCZZXKLOSA-N 172.268 1.556 0 30 ADAC COc1ccc(OC)c(N)c1C 95942480 VONFBXYXQNCGJW-UHFFFAOYSA-N 167.208 1.594 0 30 ADAC in-vitro FC1(F)CCNC12CCCC2 107282233 XPNZYCAVSLZBLW-UHFFFAOYSA-N 161.195 1.928 0 30 ADAC O[C@H]1CCOc2cc(F)c(F)cc21 238693946 LXZJROOCSYEKRG-QMMMGPOBSA-N 186.157 1.781 0 30 ADAC C[C@@]12CN(Cc3ccccc3)C[C@H]1N2 256004603 UMHJOLRQIBNFSJ-VXGBXAGGSA-N 188.274 1.233 0 30 ADAC CCOc1ccc2c(N)noc2c1 299889055 CULLPWIGEXNOJD-UHFFFAOYSA-N 178.191 1.809 0 30 ADAC C[C@@H]1CCS[C@@H]1C(=O)O 950757379 YDOQCFROTSQOJU-UHNVWZDZSA-N 146.211 1.213 0 30 ADAC O=C(O)[C@@H]1CC2(CCC2)CCO1 2265384623 BHRQYVILYHZZBN-ZETCQYMHSA-N 170.208 1.420 0 30 ADAC Cc1cccc(O)c1[C@@H](C)O 14491192 QEXSZZROSHSOPE-SSDOTTSWSA-N 152.193 1.754 0 30 ADAC Nc1cc2cccc(N)c2o1 39048293 GCQSROWXQJHAJC-UHFFFAOYSA-N 148.165 1.597 0 30 ADAC CCN(CC)[C@@H]1CS1 39077882 ZOYLSVLBUFJOAF-LURJTMIESA-N 131.244 1.401 0 30 ADAC C[C@@H](N)[C@H](c1ccccc1)N(C)C 42900862 LMTBPLOIFJDYEV-MWLCHTKSSA-N 178.279 1.637 0 30 ADAC in-vitro Cc1cc(C)c([C@H](O)CO)c(C)c1 71498207 JXHICCPIVYTCHE-SNVBAGLBSA-N 180.247 1.638 0 30 ADAC NCCCCCC1CC1 80732903 OXAXYMIJZFAHQX-UHFFFAOYSA-N 127.231 1.916 0 30 ADAC Cc1cc(CC(=O)O)cs1 83119780 BQLMGIIBKZLSKS-UHFFFAOYSA-N 156.206 1.684 0 30 ADAC CCn1nncc1Br 95774090 ZFBVKTONEWDMNO-UHFFFAOYSA-N 176.017 1.061 0 30 ADAC C1=NC[C@@H]2C3=C4CC(=C43)[C@H]2C1 100074087 WUNAMSYFXSSPAM-XRGYYRRGSA-N 143.189 1.717 0 30 ADAC C[C@H](N)C[C@H]1CCCCN1C 107948047 IHWRCCVYUBWINU-DTWKUNHWSA-N 156.273 1.208 0 30 ADAC O[C@@H]1CCc2ccccc2NC1 238715027 RLJMKTMJVWFUMN-SECBINFHSA-N 163.220 1.406 0 30 ADAC CC1(C)CC2(CO1)CC(=O)C2 669371717 SZCPXHMMLOJZOF-UHFFFAOYSA-N 154.209 1.535 0 30 ADAC CC1(C)Cc2nc(N)sc2CO1 3999844 VKOKEBAIQACFBN-UHFFFAOYSA-N 184.264 1.577 0 30 ADAC C[C@@H](O)CNC(=O)Oc1ccccc1 35233723 XOQRDAAKCOAWDY-MRVPVSSYSA-N 195.218 1.156 0 30 ADAC O[C@H]1CO[C@H](c2ccccc2)C1 36437813 CLLMDDBRVJALNV-ZJUUUORDSA-N 164.204 1.509 0 30 ADAC in-vitro Nc1nc(-c2ccco2)ns1 36753265 PTMHTJZFLJCDHN-UHFFFAOYSA-N 167.193 1.380 0 30 ADAC O=C1C=CCC[C@@H]2CC=CCN12 39081787 UULMJXPXAOCQMH-SECBINFHSA-N 163.220 1.494 0 30 ADAC COc1ccc(C[S@@](C)=O)cc1 39616759 PVYJYAMQKDRAMG-LBPRGKRZSA-N 184.260 1.574 0 30 ADAC CC(C)(C)OC1CC(CCN)C1 98095319 QNYQPLFDDKFUCH-UHFFFAOYSA-N 171.284 1.929 0 30 ADAC Cc1c(Cl)ccnc1CC(=O)O 238474486 JPXASAAJHUGAMM-UHFFFAOYSA-N 185.610 1.671 0 30 ADAC Oc1cncc(F)c1Br 307044074 WDCAPPUPKMDCEA-UHFFFAOYSA-N 191.987 1.689 0 30 ADAC OCC1([C@@H]2CCCCO2)CCC1 675050740 LVPXLYWSIZIFLJ-VIFPVBQESA-N 170.252 1.718 0 30 ADAC CC/C=C/COC(C)=O 5761911 WGGJTPQHVFOGPN-SNAWJCMRSA-N 128.171 1.516 0 30 ADAC c1cc(NC2CC2)ccn1 18859063 RADOGDWKQXHRKW-UHFFFAOYSA-N 134.182 1.656 0 30 ADAC in-vitro Cc1ccnc2c1CCCN2 24619645 BENBACKRAYKPOZ-UHFFFAOYSA-N 148.209 1.748 0 30 ADAC CCn1nc(C)c(CC(=O)OC)c1C 26546233 IDKCAZDMSUSXAQ-UHFFFAOYSA-N 196.250 1.235 0 30 ADAC in-vitro CC(=O)CC[C@H]1C[C@H]1C(=O)O 39066524 UHZOVZSQFZMCER-NKWVEPMBSA-N 156.181 1.076 0 30 ADAC CC(=O)N[C@@H]1CC(C)(C)NC1(C)C 39126281 CIWNVGSSHQVTOM-MRVPVSSYSA-N 184.283 1.042 0 30 ADAC c1nc2nncc2c2o[nH]cc12 45814169 LFMNCBVAAGKPIM-UHFFFAOYSA-N 160.136 1.099 0 30 ADAC CCSCC[C@@H](C)N 71790800 RGUYXDCADZIQEO-ZCFIWIBFSA-N 133.260 1.477 0 30 ADAC in-vitro COC(=O)CC(=O)c1cc(C)ccn1 75086760 IQWJFPOWDKISOR-UHFFFAOYSA-N 193.202 1.136 0 30 ADAC OC[C@@H]1NCCc2cc(Cl)ccc21 83300796 LGGVOQIFMZMCFS-JTQLQIEISA-N 197.665 1.519 0 30 ADAC CC(=O)c1cnc(C)c(F)c1 95768604 OHHPPCZVAJHIOE-UHFFFAOYSA-N 153.156 1.732 0 30 ADAC COC1CCC([C@@H](F)C(=O)O)CC1 98095591 FEYMORGLFBIPBF-KAVNDROISA-N 190.214 1.614 0 30 ADAC in-vitro C1[C@H]2C[C@H]3CN[C@@H]1[C@@H]3C2 104629942 DTURLBZWQNQFQH-HSNKUXOKSA-N 123.199 1.004 0 30 ADAC CO[C@H]1C(=O)C[C@@H]1OC(C)(C)C 132754654 CMEJEUYAURRNRN-YUMQZZPRSA-N 172.224 1.158 0 30 ADAC C[C@@H](CN)c1ccc(F)cn1 149986904 VKQQMFHDJRXVDC-LURJTMIESA-N 154.188 1.283 0 30 ADAC Cc1ccc([C@H](CN)CC(=O)O)s1 6071290 RPNWEWXYTFWDTR-ZETCQYMHSA-N 199.275 1.574 0 30 ADAC in-vivo COc1cc(C)c2cn[nH]c2c1 14984669 LVMTZCJWWJQLBV-UHFFFAOYSA-N 162.192 1.880 0 30 ADAC in-vitro CC(C)[C@@]1(O)CC[C@H](C)C[C@@H]1O 32175637 OOJJEXXELQNXDL-GUBZILKMSA-N 172.268 1.554 0 30 ADAC CC(C)[C@H](O)[C@@H]1O[C@H]1C(C)C 34540159 NQKUHMCAOBVHQC-CIUDSAMLSA-N 158.241 1.427 0 30 ADAC C[C@H]1O[C@H](C)c2nccnc21 39113432 YCFSXCYRDVVWBU-PHDIDXHHSA-N 150.181 1.629 0 30 ADAC Cc1c(C)n(C)n(C)c1=S 39134145 PEFIVWYFHJSOGJ-UHFFFAOYSA-N 156.254 1.710 0 30 ADAC C1CSC2(CCCNC2)SC1 39325896 NUVPVNUQUQTZRZ-UHFFFAOYSA-N 189.349 1.936 0 30 ADAC Nc1ccc2[nH]cc(Cl)c2n1 44712902 QZCUXLJMNWKSAC-UHFFFAOYSA-N 167.599 1.799 0 30 ADAC O=C1C[C@H]2C[C@H]1[C@H]1CC=C[C@@H]12 100062184 BNISRVGIGGHBIM-HXFLIBJXSA-N 148.205 1.788 0 30 ADAC O=C1OC[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 103831775 JUANJZAFSKJFAL-BGZDPUMWSA-N 166.220 1.596 0 30 ADAC CN1CCC[C@H](C(C)(C)C(=O)O)C1 115111731 BCFRGOUORUEDAJ-QMMMGPOBSA-N 185.267 1.439 0 30 ADAC in-vitro C[Sn](C)(C)F 196200019 YYPUUFWMUHDIRL-UHFFFAOYSA-M 182.814 1.791 0 30 ADAC COC(C)(C)CCC(=O)O 201691189 OWCBXMDQEWVPLC-UHFFFAOYSA-N 146.186 1.276 0 30 ADAC C[C@]1(Cc2ccccc2)CNC(=O)C1 36477599 HWDGJMFGXWYNAQ-GFCCVEGCSA-N 189.258 1.755 0 30 ADAC in-vitro CSc1ccc(CN)cn1 38063920 YLMKNWYQSBAOAM-UHFFFAOYSA-N 154.238 1.262 0 30 ADAC Cc1noc(C)c1CO[C@H]1CCNC1 51782026 LXZZSHUNASWVTN-VIFPVBQESA-N 196.250 1.170 0 30 ADAC in-vitro C[C@@H](N)C(=O)c1ccc(F)cc1 53186886 PRIYXVFZRRKLEK-ZCFIWIBFSA-N 167.183 1.356 0 30 ADAC O=C1CC(c2cccnc2)C1 83119812 QDWQDUDXXKGQTG-UHFFFAOYSA-N 147.177 1.528 0 30 ADAC CN[C@@H](C)[C@H]1Cc2ccccc21 83123102 BKEIRXMOPJIBGD-GZMMTYOYSA-N 161.248 1.934 0 30 ADAC FCCNC1CCCC1 87774545 MLPKHRAVZAVXTI-UHFFFAOYSA-N 131.194 1.488 0 30 ADAC CC12CCC(CN)(CC1)CO2 685945630 SHIDZDHFGQQYLA-UHFFFAOYSA-N 155.241 1.294 0 30 ADAC O[C@@H]1CC=CCCC1 5566684 QLYKCLPUYZYGSU-SSDOTTSWSA-N 112.172 1.478 0 30 ADAC CN[C@H]1CCC[C@@H](OC)C1 34304471 BWXJXHZSSYDVQB-JGVFFNPUSA-N 143.230 1.163 0 30 ADAC CCOc1ccc(C(=O)[C@@H](C)N)cc1 36156851 NYVVSPUJQHVIMQ-MRVPVSSYSA-N 193.246 1.615 0 30 ADAC CC1=C(C)[C@@H]2N=C(N)S[C@H]2C=C1 38537139 IYXRZNYNXUYVCX-YUMQZZPRSA-N 180.276 1.691 0 30 ADAC C1CN2CC[C@@]23CC[C@@H]13 39073656 UBVGPGMGPBDSJF-JGVFFNPUSA-N 123.199 1.245 0 30 ADAC CN1CC[C@H]2C[C@@H](N)CC[C@H]2C1 39082590 BGJRLHJTBVTVFA-GUBZILKMSA-N 168.284 1.066 0 30 ADAC CC(C)[C@H]1CC[C@@H](CO)CC1=O 39104405 RBXRHMLPBUCXEL-RKDXNWHRSA-N 170.252 1.620 0 30 ADAC CC(C)[C@@H]1OCCC[C@H](CO)O1 39104744 GRWQLPNKBCVYGO-RKDXNWHRSA-N 174.240 1.156 0 30 ADAC CNOCc1csc(C)n1 39134639 YGCKLJLUOLJFGB-UHFFFAOYSA-N 158.226 1.103 0 30 ADAC CC(C)c1ccnn1C 39191063 MGPFXAFIJQGPID-UHFFFAOYSA-N 124.187 1.544 0 30 ADAC CCCn1nccc1C1CCNCC1 69024213 OMXVHPZWOPXKTR-UHFFFAOYSA-N 193.294 1.760 0 30 ADAC in-vitro Cc1ccccc1[C@H]1NCC[C@H]1O 82398187 YSQNCOYDFIZQNN-GHMZBOCLSA-N 177.247 1.390 0 30 ADAC C[C@H]1CC[C@@H](C)N(CCN)C1 84045046 JBLDWYZIFBZKGQ-DTWKUNHWSA-N 156.273 1.066 0 30 ADAC in-vitro F[C]=C(F)F 1073363994 MHNPWFZIRJMRKC-UHFFFAOYSA-N 81.016 1.497 0 30 ADAC C1C[C@@H]2S[C@H]2C1 1566873 GYDYAIFGNFSDAP-WHFBIAKZSA-N 100.186 1.654 0 30 ADAC CN[C@H]1COc2cc(O)ccc21 19257050 YSAUXUWECNKJPT-QMMMGPOBSA-N 165.192 1.045 0 30 ADAC Oc1cccc(C2CNC2)c1 34775447 JZMZEEYDFBNVCV-UHFFFAOYSA-N 149.193 1.079 0 30 ADAC O=C(O)C1(CO)CCCCC1 58517766 NROWDOFTCDMQSU-UHFFFAOYSA-N 158.197 1.014 0 30 ADAC C[C@@H]1c2cccn2CCN1C 68675314 VNJXRHVMRBYMPR-MRVPVSSYSA-N 150.225 1.495 0 30 ADAC CC1(C)CCC(S(N)(=O)=O)CC1 70654768 OJKXYRPFRFQMNH-UHFFFAOYSA-N 191.296 1.244 0 30 ADAC in-vitro c1ncc(CO[C@H]2CCNC2)s1 95092661 ILCZWHMQUVKOCA-ZETCQYMHSA-N 184.264 1.022 0 30 ADAC Cc1ccc(F)cc1C(=O)C(=O)O 95348004 LRZITPKJNUMTPM-UHFFFAOYSA-N 182.150 1.401 0 30 ADAC in-vitro Cc1ccc(O)c2c1OCO2 96329097 VAJQEDSWJLPEJF-UHFFFAOYSA-N 152.149 1.429 0 30 ADAC CC(=O)c1occc1O 100878831 HPIGCVXMBGOWTF-UHFFFAOYSA-N 126.111 1.188 0 30 ADAC Nc1nc([C@H]2CCOC2)cs1 135635778 SCLXUYYPACSTIM-YFKPBYRVSA-N 170.237 1.229 0 30 ADAC COC(=O)[C@H]1Cc2cc(C)ccc2N1 146335934 AWPHQOCLRCMPJN-SNVBAGLBSA-N 191.230 1.505 0 30 ADAC O=Cc1ccnc(Br)n1 237976051 NVWRPJNHWCFLBI-UHFFFAOYSA-N 186.996 1.052 0 30 ADAC COC(=O)C1(N)CC2(CCCCC2)C1 258044798 JNNRRSXQNSHLGT-UHFFFAOYSA-N 197.278 1.601 0 30 ADAC Cc1cc(C)cc(OC[C@H](O)CN)c1 8028829 OLZWOGIOHDAKHD-SNVBAGLBSA-N 195.262 1.002 0 30 ADAC NCCc1ccc(F)c(F)c1F 21984095 QXYVGPGEWUSUPH-UHFFFAOYSA-N 175.153 1.605 0 30 ADAC COC[C@H](N)c1ccc(F)c(F)c1 23071314 HMXDXOIJHPACRX-VIFPVBQESA-N 187.189 1.611 0 30 ADAC in-vitro CNc1cc(C)nc(C)c1N 39074169 WMLPIQZSPLZPNQ-UHFFFAOYSA-N 151.213 1.322 0 30 ADAC C[C@H](O)CCCOC(C)(C)C 45621996 ARFWKRHSCZXRFQ-QMMMGPOBSA-N 160.257 1.963 0 30 ADAC CCOC1(CN)CCCC1 50481983 XQNFROLEGFGDFT-UHFFFAOYSA-N 143.230 1.294 0 30 ADAC in-vitro O=C1CCC[C@@H]([C@H]2CCOC2)C1 70737472 XEQCOGGFZQKWQM-BDAKNGLRSA-N 168.236 1.782 0 30 ADAC in-vitro Nc1nc(Cl)c2ccsc2n1 72232763 BVNPVJNODGJRKH-UHFFFAOYSA-N 185.639 1.927 0 30 ADAC O=C(O)c1cc(-c2ccoc2)on1 87546413 FKXFWXFWSULSIL-UHFFFAOYSA-N 179.131 1.633 0 30 ADAC Cc1ccc2c(c1)c(NO)cc[n+]2[O-] 95882215 KZHGMVYHLWDWHG-UHFFFAOYSA-N 190.202 1.583 0 30 ADAC Brc1n[nH]c2cncnc12 107367272 DTBKKESEAXYGMM-UHFFFAOYSA-N 199.011 1.115 0 30 ADAC CC1=CC(=O)O[C@H]1Nc1ccccc1 238219258 PCAAVLYNROOQDP-LLVKDONJSA-N 189.214 1.928 0 30 ADAC CO[C@@H]1C(=O)[C@H]2CCC[C@H]21 307599461 QCVRHJLPKVUBAB-BBVRLYRLSA-N 140.182 1.000 0 30 ADAC NC(=S)COc1ccccc1F 19514442 DVTLULCIKJXZJK-UHFFFAOYSA-N 185.223 1.491 0 30 ADAC Cc1cc(=O)n(C)c2cc(O)ccc12 39121489 ALFBCHRNOAVKOR-UHFFFAOYSA-N 189.214 1.553 0 30 ADAC CC(=O)NCc1cc2cccnc2o1 39128679 WDNZACXHOPBGHU-UHFFFAOYSA-N 190.202 1.464 0 30 ADAC CCC(=O)N(C(=O)CC)C(C)C 39138949 XEBOHWDITMPNEC-UHFFFAOYSA-N 171.240 1.570 0 30 ADAC CC(=O)c1cc(C(=O)O)co1 39147513 BGXPRUOBILDAFT-UHFFFAOYSA-N 154.121 1.180 0 30 ADAC in-vitro C[C@H]1CC[C@@H]([C@@H]2C[C@H](C)CCN2)O1 71790900 CKEHXIUOLOMRFM-RCWTZXSCSA-N 183.295 1.942 0 30 ADAC C[C@H]1CC[C@](C)(C(=O)O)C1 77260358 MNBGIYKPOPYYSB-XPUUQOCRSA-N 142.198 1.897 0 30 ADAC in-vitro C[C@@H](N)Cc1c[nH]c2cccnc12 83272361 RTEWTWJIPDTMEV-SSDOTTSWSA-N 175.235 1.453 0 30 ADAC CC[C@@]1(C)C[C@H]1CO 88159070 AHDURQFREHVPLC-BQBZGAKWSA-N 114.188 1.415 0 30 ADAC in-vitro OCCCCCc1c[nH]cn1 104569186 ISRQLNZLCAOWJG-UHFFFAOYSA-N 154.213 1.115 0 30 ADAC C[C@H](O)c1ccncc1Cl 118055066 JQOWLEAPTKFXJG-YFKPBYRVSA-N 157.600 1.788 0 30 ADAC CC[C@@]1(C(=O)O)CCC[C@H]1O 148169907 CVVWRZXUNAHARU-HTRCEHHLSA-N 158.197 1.012 0 30 ADAC C[C@]1(O)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C[C@@H]1O 256411094 DEBPKBTUBBZEPB-UQPICLANSA-N 196.290 1.554 0 30 ADAC CC1(C)C[C@@H](O)C12CCC2 2265384433 BPCWAGLXGWTGFN-SSDOTTSWSA-N 140.226 1.948 0 30 ADAC Oc1nnc(Cl)cc1C(F)(F)F 2265385388 QWYYINLSOLYYKF-UHFFFAOYSA-N 198.531 1.854 0 30 ADAC O=C(O)C[C@H]1CC[C@]2(CCNC2)C1 2265385713 IHCJTVQYZXUGIK-SCZZXKLOSA-N 183.251 1.241 0 30 ADAC O=C1N[C@H]2CCCC[C@@H]2O1 36419671 MZZMFGLUGZUKRI-WDSKDSINSA-N 141.170 1.037 0 30 ADAC CCOC(=O)N1CCC(OC)CC1 39128492 BBYIZJDTYQJQDX-UHFFFAOYSA-N 187.239 1.254 0 30 ADAC CN(C)C(Cl)(Cl)Cl 39259572 LFDKWKHXLOWZAI-UHFFFAOYSA-N 162.447 1.876 0 30 ADAC CC1(C)C(C)(C)C1(F)C(=O)O 40395310 IYDNHVXGWUUYCV-UHFFFAOYSA-N 160.188 1.845 0 30 ADAC CSC[C@H](N)C(C)(C)C 40543546 JGXOHEGUVXGCQR-LURJTMIESA-N 147.287 1.723 0 30 ADAC c1c(CNC2CC2)noc1C1CC1 58510183 KNGPXHVTNMFVGH-UHFFFAOYSA-N 178.235 1.804 0 30 ADAC OCc1cn2c(Cl)cccc2n1 74375535 HXNBPLVYJAUYEI-UHFFFAOYSA-N 182.610 1.480 0 30 ADAC Cc1cc2nc(NN)n(C)c2cc1C 75579911 ZSNFQXLNSXJLCP-UHFFFAOYSA-N 190.250 1.476 0 30 ADAC Nc1n[nH]c2c(F)cc(F)cc12 75883917 HAQGVWGTSYKGQM-UHFFFAOYSA-N 169.134 1.423 0 30 ADAC CCCOc1cncc(N)c1 122553625 FSMNREXQFCTCAI-UHFFFAOYSA-N 152.197 1.453 0 30 ADAC C[Si](C)(C)c1occc1C(=O)O 195825951 FRZZLNUYZMNUMY-UHFFFAOYSA-N 184.267 1.523 0 30 ADAC O=C1[C@@H]2C=CC[C@H]2C1(Cl)Cl 196680032 XVWQLXKSVCMLBE-RFZPGFLSSA-N 177.030 1.935 0 30 ADAC CSCC1(C(=O)O)CCOCC1 213482302 QJDQJFNODGGBLZ-UHFFFAOYSA-N 190.264 1.231 0 30 ADAC COc1cc[n+]([O-])c(C)c1C(F)F 238850694 CPTZICOVTDSXRY-UHFFFAOYSA-N 189.161 1.575 0 30 ADAC NCc1ccc2c(c1F)CCC2 258016032 NRBFJJLCXYLWHZ-UHFFFAOYSA-N 165.211 1.773 0 30 ADAC CC(C)c1cc(O)nnc1O 258645823 SNBJJRQDOILAAT-UHFFFAOYSA-N 154.169 1.011 0 30 ADAC O=C(O)[C@H]1C[C@H](CF)C1 2265378604 CXSJFWUBXJRTNT-URHBZAFASA-N 132.134 1.067 0 30 ADAC C[C@@H]1SC1(C)C 6037270 TWNJQGQIVBDVAB-BYPYZUCNSA-N 102.202 1.900 0 30 ADAC C[C@@H]1NCCN[C@@H]1c1ccccc1 19365054 FGMBXZFXOUIKOT-ONGXEEELSA-N 176.263 1.309 0 30 ADAC CCOC(=O)[C@@H]1COc2ccccc21 32141533 SNFFLMIXGRNVJZ-SECBINFHSA-N 192.214 1.726 0 30 ADAC in-vitro NC(=O)c1cnc(-c2ccccc2)nc1 34204366 FSBIAEYLUOBHLG-UHFFFAOYSA-N 199.213 1.243 0 30 ADAC in-vitro CCCC1=NC[C@H](C(C)=O)O1 39070145 IGDSEIGXLBZNJD-SSDOTTSWSA-N 155.197 1.173 0 30 ADAC Cc1nccc(Cl)c1N 59349578 BIGIJBBFOOLCJA-UHFFFAOYSA-N 142.589 1.626 0 30 ADAC C=C=C[C@H](C)C(=O)O 59441808 NUYVHVKQYJCJLJ-YFKPBYRVSA-N 112.128 1.048 0 30 ADAC N[C@@H](C[C@@H]1CCCO1)C(F)(F)F 82717299 QOINFZXOMMMZBQ-WDSKDSINSA-N 183.173 1.445 0 30 ADAC CC[C@@](C)(CN)c1ccccn1 83962979 VSANYTRRFRWQMA-JTQLQIEISA-N 164.252 1.708 0 30 ADAC C[C@@H](N)Cc1ccc2c(c1)C[C@@H](C)O2 107353511 YHGHOTMHEKKYDI-RKDXNWHRSA-N 191.274 1.900 0 30 ADAC CC(C)n1cc(Br)nn1 214584450 GNNGRGTZRJNJBT-UHFFFAOYSA-N 190.044 1.622 0 30 ADAC O=Cc1nccnc1OC(F)(F)F 238550311 YPYSCZCYIONXNZ-UHFFFAOYSA-N 192.096 1.188 0 30 ADAC CCCCCCc1cnc[nH]c1=O 33639368 CFEHYVITKCDTOF-UHFFFAOYSA-N 180.251 1.893 0 30 ADAC CC[C@H]1CCC(=O)S1 33952715 YPNRVDPNXSBRDG-YFKPBYRVSA-N 130.212 1.819 0 30 ADAC CC(O)=c1ccc(=C(C)O)cc1 38613346 ZLQFRWJSNQAORO-UHFFFAOYSA-N 164.204 1.059 0 30 ADAC CCOC(=O)N1C[C@H]1C(C)(C)C 39139403 JSVDSAJUWQGCBO-BYDSUWOYSA-N 171.240 1.873 0 30 ADAC C[C@H]1NCCCC1(C)C 104610153 RANAQUCVLMZHHX-SSDOTTSWSA-N 127.231 1.785 0 30 ADAC CC[PH](C)=O 113528811 UFGGBJYMEZXRLU-UHFFFAOYSA-N 92.078 1.196 0 30 ADAC CC(C)(C)[C@H]1CCCC(=O)N1 140848211 VPJFQYSSWKAHEG-SSDOTTSWSA-N 155.241 1.701 0 30 ADAC O=c1nc2cc[nH]n2c2ccccc12 141874121 QCBINZIIPKNOHE-UHFFFAOYSA-N 185.186 1.176 0 30 ADAC in-vitro O=C1CC[C@@](C(=O)O)(C(F)(F)F)C1 146943152 SRSVWQYZKQZJEQ-ZCFIWIBFSA-N 196.124 1.373 0 30 ADAC COC(=O)N1C=C[C@H]2C(C)=C[C@H]21 198654946 DLUHXHWMTRKICR-JGVFFNPUSA-N 165.192 1.527 0 30 ADAC CCOC(=O)[C@H]1[C@@H](O)CCC[C@H]1C 238796880 MCDNIGYEPWINQO-HRDYMLBCSA-N 186.251 1.347 0 30 ADAC O=C(O)[C@@H]1C[C@H]1[C@H]1CCCOC1 251419528 SCAXFFBNBOWPRM-BIIVOSGPSA-N 170.208 1.134 0 30 ADAC NC[C@@H]1CCC[C@H](C2CC2)O1 306609916 ZIWMJPFSPHUNIK-DTWKUNHWSA-N 155.241 1.293 0 30 ADAC CP1(=O)CC=CC1 1845527 MQLQAXIVFGHSDE-UHFFFAOYSA-N 116.100 1.549 0 30 ADAC CC(C)=CCC[C@@]1(C)O[C@@H]1C(=O)O 5158755 BLQCRPVVVAHWGF-PSASIEDQSA-N 184.235 1.975 0 30 ADAC Cc1ccc(C[C@H](C)N)cc1O 6071249 XWLXNPMITZDCHL-QMMMGPOBSA-N 165.236 1.590 0 30 ADAC C=CCO/C=C/C 33839295 OOJOMMLRLJVOMH-GQCTYLIASA-N 98.145 1.723 0 30 ADAC O=C(O)[C@@H]1C[C@H]2CCCCC2=N1 34504933 PIBUCWVTUGZXRB-SVRRBLITSA-N 167.208 1.475 0 30 ADAC COc1cc2c(c(OC)c1)NCC2 37116762 IETAQEIOCLJARC-UHFFFAOYSA-N 179.219 1.672 0 30 ADAC CN1CCN([C@@H]2C=CC=CC2)CC1 39114113 MPWQOFMWGVGFAR-LLVKDONJSA-N 178.279 1.119 0 30 ADAC CN1CCN[C@@H](c2ccsc2)C1 39114354 UHUOUCNTJJCWBQ-SECBINFHSA-N 182.292 1.324 0 30 ADAC Cc1c(O)nnc(Cl)c1C 70820639 HXZVLKYXAJTOAO-UHFFFAOYSA-N 158.588 1.452 0 30 ADAC CC[C@@]1(C)CCN1 78737665 GOGSYMAYQUIPOG-LURJTMIESA-N 99.177 1.148 0 30 ADAC N[C@H](C[C@H]1CCCO1)C(F)(F)F 82717302 QOINFZXOMMMZBQ-PHDIDXHHSA-N 183.173 1.445 0 30 ADAC COc1ccc2c(c1)C[C@H](C(=O)O)C2 84325376 XZWPSVXTKOEKGS-SECBINFHSA-N 192.214 1.495 0 30 ADAC CCOC(=N)C(F)(F)F 104470386 JJBZUCUJQFWHGK-UHFFFAOYSA-N 141.092 1.562 0 30 ADAC CCCCOC(=S)SN 138998403 OTTFNANZBPPMFH-UHFFFAOYSA-N 165.283 1.695 0 30 ADAC CO[S@@](=O)C(C)(C)C 139987324 UDOZDJCVDZEJAT-QMMMGPOBSA-N 136.216 1.095 0 30 ADAC in-vitro COC(=O)Cc1cncc(Cl)c1 230488680 NZIOXCUHMNYORZ-UHFFFAOYSA-N 185.610 1.451 0 30 ADAC CC1(C)SCC[C@H]1CO 238193993 GFDWLEXEMUNQLX-LURJTMIESA-N 146.255 1.510 0 30 ADAC CC1(C)CC2(CO1)CC(N)C2 669371599 JLYMRRFIBXVBTP-UHFFFAOYSA-N 155.241 1.293 0 30 ADAC Fc1ncc(Cl)s1 704393715 MRXUADNFBCNTFM-UHFFFAOYSA-N 137.566 1.936 0 30 ADAC CC1(C)C[C@@H](N)C12CCC2 2265385330 JJELZKMMPHLZSP-SSDOTTSWSA-N 139.242 1.914 0 30 ADAC c1ccc(N2CC2)cc1 1666738 YKNKBBMRKMLLJS-UHFFFAOYSA-N 119.167 1.507 0 30 ADAC CP(C)(=O)c1ccc(O)cc1 3165275 ZYISJOKOKGHGCC-UHFFFAOYSA-N 170.148 1.640 0 30 ADAC CC(=O)C[C@@H](C)C(C)=O 6036086 NLLILAUVOOREKR-RXMQYKEDSA-N 128.171 1.191 0 30 ADAC COC(=O)Cc1ccc(C)o1 34179381 LTOMLWLBUMAZCH-UHFFFAOYSA-N 154.165 1.304 0 30 ADAC in-vitro O=Cc1nccc2cccn12 39061576 WHMDFSWOSQOZBC-UHFFFAOYSA-N 146.149 1.147 0 30 ADAC CC(C)CN1C(=O)[C@@H]2C=C[C@@H]21 39080254 PEGKPXVCUUNENU-SFYZADRCSA-N 151.209 1.039 0 30 ADAC CCc1occc1C(=O)OC 39087877 SYCHNEPUERPOHP-UHFFFAOYSA-N 154.165 1.629 0 30 ADAC C[C@@]12CC[C@H](F)[C@@](C)(CO1)O2 39088837 ARLRMCKUUXVSJE-XLPZGREQSA-N 160.188 1.640 0 30 ADAC Nc1cccn2c(C(=O)O)ccc12 74308322 MAOMCKODTWLNIR-UHFFFAOYSA-N 176.175 1.220 0 30 ADAC CCN/C=C/c1ccc(C)nc1 111895211 DWCXVXSMSLSVHF-VOTSOKGWSA-N 162.236 1.970 0 30 ADAC CC(C)CC(F)(F)CO 114541076 BLFNKDNATVQHLQ-UHFFFAOYSA-N 138.157 1.660 0 30 ADAC C[C@]12CC[C@H]1CNC2 213528946 OWORXBKZISNTCF-NKWVEPMBSA-N 111.188 1.006 0 30 ADAC O=C1[C@@H](F)CCCC[C@H]1F 238538612 IZEMCFXAAMBWOT-OLQVQODUSA-N 148.152 1.806 0 30 ADAC O=C(O)CO[C@@H]1C/C=C/CCCC1 2265352317 DJKQIAOCUVYXFZ-HDMKULJXSA-N 184.235 1.977 0 30 ADAC NC[C@]1(C(F)(F)F)CCCS1 2265385777 SVQRGODYTGMJCZ-YFKPBYRVSA-N 185.214 1.773 0 30 ADAC CN1c2ccccc2[C@]2(C)CCN[C@@H]12 32223315 GYAREJMRCDWFCZ-RYUDHWBXSA-N 188.274 1.714 0 30 ADAC Nc1nocc1-c1ccccc1 34448625 JVFGZGKZJRXLPV-UHFFFAOYSA-N 160.176 1.924 0 30 ADAC C[C@H]1CC(N)=NN1Cc1ccccc1 34767099 ZBWPNHVAEQZZBA-VIFPVBQESA-N 189.262 1.553 0 30 ADAC in-vitro O[C@@H]1CCCc2[nH]ccc21 35569449 JWYPXFQCCVZJKH-MRVPVSSYSA-N 137.182 1.384 0 30 ADAC C[C@H](O)c1cc(N)ccc1F 39088642 GGLVPXOCSQMWKL-YFKPBYRVSA-N 155.172 1.461 0 30 ADAC in-vitro CC(C)(C)NC[C@H]1CCCN1 40398066 VJMNZJDGHQJERT-MRVPVSSYSA-N 156.273 1.127 0 30 ADAC CC(=O)Oc1ccc(C=O)o1 44075708 HWYXZTGVGDQJLN-UHFFFAOYSA-N 154.121 1.017 0 30 ADAC CNCC[C@@H](O)C(C)(C)C 83962327 LPILLGPESXNRKF-SSDOTTSWSA-N 145.246 1.003 0 30 ADAC CC(=O)c1ccc2c(c1)CNC2=O 95830508 HZYYOSSJNNELLX-UHFFFAOYSA-N 175.187 1.133 0 30 ADAC O=C(O)c1cnn(C2CC2)c1Cl 116092593 UONWSOGRFVEFPB-UHFFFAOYSA-N 186.598 1.570 0 30 ADAC Cc1nn(C)c(O)c1Br 127834763 COUOLLPIGDZQDC-UHFFFAOYSA-N 191.028 1.197 0 30 ADAC O=CO[C@@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12 256979585 DNJXQUGTFJIYHQ-LADJIXMOSA-N 178.231 1.760 0 30 ADAC CC(=O)c1cnn2c1CCC2 299805168 AWQJHDMJLSBMKX-UHFFFAOYSA-N 150.181 1.032 0 30 ADAC Cc1cc(C)c(CO)cc1CO 162782 KDSNMBNNCZRNPP-UHFFFAOYSA-N 166.220 1.288 0 30 ADAC CC(=O)[C@@H]1CCCCN1C 5434364 JJFAXQMDKIUTID-QMMMGPOBSA-N 141.214 1.060 0 30 ADAC Fc1ccc(F)c2[nH]ncc12 14986073 GEDRPWSWQBCAAN-UHFFFAOYSA-N 154.119 1.841 0 30 ADAC in-vitro O=C1C[C@@H]2CCC[C@H]12 32149424 XADFSXKNPLLSDY-WDSKDSINSA-N 110.156 1.376 0 30 ADAC CC[C@@H]1CCC(=O)S1 33952714 YPNRVDPNXSBRDG-RXMQYKEDSA-N 130.212 1.819 0 30 ADAC NCc1ccc(Cl)cc1CO 38847310 YISNNVIIGCZJFE-UHFFFAOYSA-N 171.627 1.291 0 30 ADAC CNc1cc(C)ccc1C=O 39061807 QBCKQWYIXVJVCW-UHFFFAOYSA-N 149.193 1.849 0 30 ADAC C[C@H]1Nc2ccc(N)cc2NC1=O 39114080 IGXSHOLMHOPGEQ-RXMQYKEDSA-N 177.207 1.021 0 30 ADAC CCOC(=S)NC(=O)C(C)(C)C 39126003 YUAGWZYLQJUVKX-UHFFFAOYSA-N 189.280 1.470 0 30 ADAC C[C@@H]1Oc2ccccc2C[C@H]1N 39201801 VCGUMKZUBRBXKV-IONNQARKSA-N 163.220 1.337 0 30 ADAC C[C@@H](O)c1ccns1 73657685 IBQOBJBPEDHKFL-SCSAIBSYSA-N 129.184 1.196 0 30 ADAC CNc1cc(OC)ccc1N 75539557 XCLCHGDNINANNQ-UHFFFAOYSA-N 152.197 1.319 0 30 ADAC in-vitro CS[C@H](C(=O)O)C1CC1 84091055 QKYLCDDKBPKQER-YFKPBYRVSA-N 146.211 1.213 0 30 ADAC OCc1cncc(-c2cncnc2)c1 91351662 DETILZAFBUZOIY-UHFFFAOYSA-N 187.202 1.031 0 30 ADAC in-vitro COC1CCC([C@H](F)C(=O)O)CC1 98095590 FEYMORGLFBIPBF-RRQHEKLDSA-N 190.214 1.614 0 30 ADAC in-vitro COC(=O)CCOC(F)(F)F 113294188 YLRJDXIQQPRCNS-UHFFFAOYSA-N 172.102 1.086 0 30 ADAC in-vitro C[C@@H]1CC[C@H](N[C@H](C)CO)C1 135073557 DDJPNQYHUGFNRV-HLTSFMKQSA-N 157.257 1.145 0 30 ADAC OCC[C@@H]1CC1(Cl)Cl 225460477 GGTCCRWEOQFXIR-SCSAIBSYSA-N 155.024 1.563 0 30 ADAC COC(OC)[C@H]1CCCCC1=O 34567393 UVTSUSLMEDDPHJ-ZETCQYMHSA-N 172.224 1.365 0 30 ADAC CN1CCC(=O)[C@@H]2CCC[C@@H]21 36437707 YGEYYJFGMWCUNV-SFYZADRCSA-N 153.225 1.060 0 30 ADAC in-vitro CNc1cc(C)c(N)cn1 38171458 HCCSLHHXPBFHAG-UHFFFAOYSA-N 137.186 1.014 0 30 ADAC c1cnc(Nc2ncccn2)nc1 38863564 DRRDNGGRSDSGMB-UHFFFAOYSA-N 173.179 1.010 0 30 ADAC CC(=O)N[C@]1(C2CCC2)CCC1=O 39126383 IIEVZCYBPUHHJS-JTQLQIEISA-N 181.235 1.024 0 30 ADAC N[C@@H]1CNC[C@H](c2ccccc2)C1 44136179 RDKCGHQMCRKTCN-MNOVXSKESA-N 176.263 1.091 0 30 ADAC CC[C@H]1CC[C@H](C(=O)O)C1 70651669 WZCASORSFXQNNX-BQBZGAKWSA-N 142.198 1.897 0 30 ADAC Cc1c(Cl)nc(CN)nc1Cl 95757350 OEXDMAIDGLFVCP-UHFFFAOYSA-N 192.049 1.551 0 30 ADAC CC1(C)CC(C)(O)C1 146661907 XROULHQJFPDLCI-UHFFFAOYSA-N 114.188 1.557 0 30 ADAC Cc1nn(C2CC2)cc1C(=O)O 219391209 LSKZTEVRIATSTO-UHFFFAOYSA-N 166.180 1.225 0 30 ADAC COC(=O)[C@@H]1[C@@H](C)[C@@H]2C=C[C@H]1C2 5752350 NCDNOKVFSOMXCA-UYXSQOIJSA-N 166.220 1.618 0 30 ADAC Oc1cc(F)cc2[nH]ncc12 14983372 JIIJFDXTMHKAJH-UHFFFAOYSA-N 152.128 1.408 0 30 ADAC C1=COc2ccncc2N=C1 23672429 MAULMVNPHILENM-UHFFFAOYSA-N 146.149 1.690 0 30 ADAC C[C@H](N)CCc1ccncc1 38874904 KLMKQKKMDYLMOF-QMMMGPOBSA-N 150.225 1.361 0 30 ADAC Cn1c(C(=O)O)cc2ccoc21 39058463 BWKKYVRIRONERV-UHFFFAOYSA-N 165.148 1.470 0 30 ADAC OCOCC=C1CCCCC1 39087944 RYQJZSUZDQHDMW-UHFFFAOYSA-N 156.225 1.843 0 30 ADAC COC12CCCC(C(=O)O)(C1)C2 39089697 AXIMRQPZLFGMSP-UHFFFAOYSA-N 170.208 1.420 0 30 ADAC c1cnc2cccn2c1 39214446 JBDKAABFESSFMV-UHFFFAOYSA-N 118.139 1.334 0 30 ADAC C1CNCC[C@]2(C1)OCCS2 39325832 FGZYCDMRYZDDSR-MRVPVSSYSA-N 173.281 1.220 0 30 ADAC Cc1ccnc([C@@H](N)C2CC2)n1 70948547 AMNKLDDMPPPAHE-QMMMGPOBSA-N 163.224 1.195 0 30 ADAC CC1(C)OCC2(CCNCC2)CO1 83276402 LRHOCWVFJMXXDT-UHFFFAOYSA-N 185.267 1.139 0 30 ADAC CC(C)(C)OC(=O)NC1[C@@H]2COC[C@@H]12 100098815 QQBGKSBDJGITSF-RNFRBKRXSA-N 199.250 1.156 0 30 ADAC O=C1C[C@@H]2[C@@H](C1)C2(F)F 103611013 YJHBCKLZZDQYMK-RFZPGFLSSA-N 132.109 1.231 0 30 ADAC N[C@@H]1CC[C@@H]2CCC[C@H]1O2 104643661 RYQMNJAANZCPSV-XLPZGREQSA-N 141.214 1.045 0 30 ADAC CO[C@@H]1CNc2ccc(F)cc2C1 257834197 KPZQQBWAOJECCB-VIFPVBQESA-N 181.210 1.809 0 30 ADAC Cc1ccc(-c2nn[nH]n2)cc1Cl 89812 DGSPJIDNXYCCEN-UHFFFAOYSA-N 194.625 1.829 0 30 ADAC CC[C@@H](C)N(COC(C)=O)N=O 5651070 QRPHWESBHRCJOY-ZCFIWIBFSA-N 174.200 1.289 0 30 ADAC CNCC(Cl)Cl 5996297 GXMBXAFPYICUDZ-UHFFFAOYSA-N 128.002 1.010 0 30 ADAC CCNC(=O)OC(C)(C)C(C)(C)O 36456127 LANJVMKJETXONV-UHFFFAOYSA-N 189.255 1.282 0 30 ADAC CN(C)Cc1nc2ccc(N)cc2[nH]1 37272771 MPBIOJIYQNKPFH-UHFFFAOYSA-N 190.250 1.207 0 30 ADAC CCOC(=O)CSc1cccnc1 39117072 LZENCCPNGMCVCS-UHFFFAOYSA-N 197.259 1.737 0 30 ADAC O=C(O)Cc1csc(Cl)n1 59316262 KSRZZXCVCLLRHR-UHFFFAOYSA-N 177.612 1.424 0 30 ADAC COc1cccc2c1CCCNC2=O 82164705 BOQCPZLWDSZPBT-UHFFFAOYSA-N 191.230 1.371 0 30 ADAC in-vitro C[C@](O)(c1ccc(O)cc1)C(F)F 87687848 KHWINJUARQEPRG-VIFPVBQESA-N 188.173 1.865 0 30 ADAC CC1(CO)C[C@H]2C[C@@H]2C1 126934297 HLWSXPYOJYJETE-RNFRBKRXSA-N 126.199 1.415 0 30 ADAC in-vitro COC(=O)[C@@H]1CCCCCCN1 214984093 WWEMGEIEZFUSEK-QMMMGPOBSA-N 171.240 1.082 0 30 ADAC NCc1ncc(Cl)c(Cl)n1 238603124 FWNWIAJBABEEMI-UHFFFAOYSA-N 178.022 1.242 0 30 ADAC O=C(O)[C@H]1CCC[C@@H]2CCCN21 307200315 BRUFDUWNUGXYNA-HTQZYQBOSA-N 169.224 1.088 0 30 ADAC CC(C)c1cnc([C@H](N)C2CC2)[nH]1 307467300 LAGZJIPWXNYSNR-SECBINFHSA-N 179.267 1.943 0 30 ADAC FC1(F)C[C@H]1[C@H]1CCCNC1 719030448 MZNFUFKYAJNTNK-BQBZGAKWSA-N 161.195 1.641 0 30 ADAC OCC12CC(C1)[C@H](c1ccccc1)O2 2265381453 DVCWTCNNWDADDL-CXQJBGSLSA-N 190.242 1.899 0 30 ADAC CC(C)C[C@H](C)[C@H](N)C(=O)O 1759509 ODXUKGZVQGQZIV-BQBZGAKWSA-N 159.229 1.081 0 30 ADAC CC(=O)O[C@@H](C)c1ccco1 2389351 WOYASPSVTWXGJJ-LURJTMIESA-N 154.165 1.904 0 30 ADAC O=C1NC[C@H]2C[C@@H]1c1ccccc12 34278653 DTPZUFKPINOVKL-GMSGAONNSA-N 173.215 1.387 0 30 ADAC C[C@@H]1NCCN2Cc3ccccc3[C@H]12 39115367 MDAMQQBXDLUPFQ-CABZTGNLSA-N 188.274 1.535 0 30 ADAC Cc1cnc([C@H]2CCCC[C@H]2N)[nH]1 39132686 VZSSPULJIRREIU-DTWKUNHWSA-N 179.267 1.703 0 30 ADAC C[C@@]1(c2ccc(F)cc2F)C[C@@H]1N 52126185 DUIBNGGNQUACCM-UWVGGRQHSA-N 183.201 1.954 0 30 ADAC in-vitro COCCCC(C)(C)N 53757930 FJGSGNQHCRJGHY-UHFFFAOYSA-N 131.219 1.150 0 30 ADAC Cc1cccc2n[nH]c(N)c12 59953754 KXPCCBPXQYNNRI-UHFFFAOYSA-N 147.181 1.454 0 30 ADAC CC[C@@H](C)C(F)(F)C(=O)O 60300530 KGXOFXWQHQUOAB-SCSAIBSYSA-N 152.140 1.752 0 30 ADAC O[C@@H]1CCCC[C@H]1[C@@H]1CCCN1 86498346 OEMWXHAJDDYVBK-LPEHRKFASA-N 169.268 1.290 0 30 ADAC in-vitro CC[C@@](C)(N)C(F)F 87688294 REYMLWWQKLDIDD-RXMQYKEDSA-N 123.146 1.379 0 30 ADAC OCc1cccc([C@@H]2CCNC2)c1 238695264 LAMJNKGYVVMXPJ-LLVKDONJSA-N 177.247 1.256 0 30 ADAC COC1=NCCC[C@H]1C1CCOCC1 616583287 YJTSAFTXQVHGLL-JTQLQIEISA-N 197.278 1.868 0 30 ADAC CC1(C)CC[C@@H](F)[C@@H]1O 958718577 QRGNCPPWBPTECX-RITPCOANSA-N 132.178 1.505 0 30 ADAC COC(=O)C1CCC=CCC1 39256586 WBTLVCMNVWUHDS-UHFFFAOYSA-N 154.209 1.906 0 30 ADAC CNCc1c(C)cc(C)nc1OC 51523708 ADOFWGXPOGRPBS-UHFFFAOYSA-N 180.251 1.426 0 30 ADAC CC(C)C1(O)CCC(=O)CC1 84323254 BLPCNBBOCLLRDL-UHFFFAOYSA-N 156.225 1.517 0 30 ADAC CC(=O)c1c(O)cncc1Cl 95773730 NRABZKBVVIMRPG-UHFFFAOYSA-N 171.583 1.643 0 30 ADAC c1nc2n(c1[C@H]1CCNC1)CCCC2 107178000 URLJMVZEISKTRL-VIFPVBQESA-N 191.278 1.296 0 30 ADAC O=C(O)C1(c2cccc(O)c2)CC1 116249217 HNUPNADNJWDNFR-UHFFFAOYSA-N 178.187 1.508 0 30 ADAC CC[C@H](C)c1cn[nH]c1 196247966 IGSGRZGYPSFKAS-LURJTMIESA-N 124.187 1.923 0 30 ADAC O=C1C=C/C(=C\c2ccc[nH]2)N1 198660218 WPEBABGRWCOYGC-SOFGYWHQSA-N 160.176 1.042 0 30 ADAC CN[C@@H](C)CCC(=O)OC(C)(C)C 212655766 PBQNJIRGNJPOCT-QMMMGPOBSA-N 187.283 1.716 0 30 ADAC CCC[C@H](N=[N+]=[N-])c1cnn[nH]1 238252772 ZJLUPIHCSMSGNT-YFKPBYRVSA-N 166.188 1.956 0 30 ADAC N[C@H]1CCCC=C1Br 238644528 POCMMXTXYWNSOI-LURJTMIESA-N 176.057 1.776 0 30 ADAC OCc1cccc(-c2ncccn2)c1 12370558 WMNXGJMCXOLBBV-UHFFFAOYSA-N 186.214 1.636 0 30 ADAC in-vitro C[C@@H](O)CCCCC(=O)O 14454587 UBIZMIFHVVCVEJ-ZCFIWIBFSA-N 146.186 1.012 0 30 ADAC in-vitro Oc1cncc(C2CC2)n1 18887644 ABZUAXBGWSFWRR-UHFFFAOYSA-N 136.154 1.060 0 30 ADAC N[C@@H]1CCC[C@H]1N1CCCCC1 19262388 YBADGENJUNFOIO-NXEZZACHSA-N 168.284 1.352 0 30 ADAC COc1cc(F)c([C@H](C)N)cc1OC 21949344 XXTAHPCJRMPZFE-LURJTMIESA-N 199.225 1.863 0 30 ADAC in-vitro O=C(O)c1cc2ncccn2c1 39081704 ZYYBNJMUPCOMMS-UHFFFAOYSA-N 162.148 1.033 0 30 ADAC COc1ccc2c(c1)N[C@@H](C(=O)O)C2 71486488 WBKXXOLFAUSGAG-SECBINFHSA-N 193.202 1.116 0 30 ADAC COC(=O)c1csnc1Cl 83319035 YBULYFAPHGZDLL-UHFFFAOYSA-N 177.612 1.583 0 30 ADAC COC1(OC)CCC[C@@H]1C 118499950 MGPXYHNVLGYESX-ZETCQYMHSA-N 144.214 1.796 0 30 ADAC OC[C@@H]1CC[C@H]2C[C@@H]2C1 150337174 BVPIKJOUCKPVHU-CSMHCCOUSA-N 126.199 1.415 0 30 ADAC CC[C@H](C)C(=O)C[C@H](C)O 224856847 UKFUYCIQFSPIHX-BQBZGAKWSA-N 144.214 1.373 0 30 ADAC C[C@@H]1CCN2CCCC[C@@H]2[C@H]1CO 4202580 KQSUTGPPNQPQPW-OUAUKWLOSA-N 183.295 1.489 0 30 ADAC COc1cc(N(C)C)c(OC)cc1N 5115348 STJUHIUVWHDFMZ-UHFFFAOYSA-N 196.250 1.352 0 30 ADAC CC[C@H](CO)N1C[C@H]2C=CC=C[C@H]2C1 86014491 QUSZGXMATUWFNS-GRYCIOLGSA-N 193.290 1.431 0 30 ADAC COC1CCC(C)(C(=O)O)CC1 96300619 SGLPKMBIHAOCST-UHFFFAOYSA-N 172.224 1.666 0 30 ADAC in-vitro CC1(C)OC[C@@H](C(C)(C)CO)O1 117653239 URTBPPCZPJXWTK-ZETCQYMHSA-N 174.240 1.156 0 30 ADAC O[C@@H]1CCC[C@H]1[C@@H]1CCCCN1 227555292 AILPVFCDNZXYFP-LPEHRKFASA-N 169.268 1.290 0 30 ADAC CC1(C)CNC[C@@](C)(C(F)(F)F)O1 238857056 XXXPQHCXUSSDHK-ZETCQYMHSA-N 197.200 1.706 0 30 ADAC in-vitro CNC(=O)Oc1ccccc1O 5700458 CEHPRGMPLPBMLL-UHFFFAOYSA-N 167.164 1.110 0 30 ADAC CCC1(O)CCC1 5819467 ZQXBPTKCIMXYMS-UHFFFAOYSA-N 100.161 1.311 0 30 ADAC CN(C)N1Cc2ccccc2CC1=O 33889526 GSFRCEQRUBJNBC-UHFFFAOYSA-N 190.246 1.048 0 30 ADAC CN[C@H]1CCC[C@H](OC)C1 34304469 BWXJXHZSSYDVQB-YUMQZZPRSA-N 143.230 1.163 0 30 ADAC CC(C)N1CCC[C@H]1CCN 39080892 QYKOAEKWTUSAHH-VIFPVBQESA-N 156.273 1.208 0 30 ADAC COc1ccc(N)c(Cl)c1O 39129550 MOAOLFPDOYZANV-UHFFFAOYSA-N 173.599 1.636 0 30 ADAC O=C1[C@H]2C=CC[C@H]2C1(Cl)Cl 39343143 XVWQLXKSVCMLBE-CRCLSJGQSA-N 177.030 1.935 0 30 ADAC CC(=O)Nc1cnccc1Cl 40448577 OVHYDXWSTXPLDD-UHFFFAOYSA-N 170.599 1.693 0 30 ADAC Cc1ccc(CCCNC(=N)N)cc1 71505987 CTJCVVWSPHKPJZ-UHFFFAOYSA-N 191.278 1.411 0 30 ADAC COC(=O)c1cc(C)c2cn[nH]c2c1 89196508 XXZQMEPEAPSNMA-UHFFFAOYSA-N 190.202 1.658 0 30 ADAC CC(C)(OCC(=O)O)C(F)(F)F 98210265 NZQXODKCWOJANP-UHFFFAOYSA-N 186.129 1.429 0 30 ADAC in-vitro CC(F)(F)C(F)(F)CCO 147414612 VCMKSUIGXVJIPG-UHFFFAOYSA-N 160.110 1.659 0 30 ADAC O=c1[nH]ccc2ccnc(Cl)c12 148095310 CWTPPUHHQPHVNC-UHFFFAOYSA-N 180.594 1.577 0 30 ADAC C1CO[C@@H](C[C@@H]2CCNC2)C1 149519712 YSZRAPPHXBXUTL-DTWKUNHWSA-N 155.241 1.165 0 30 ADAC O=C(O)C[C@@H]1CC[C@H]2C[C@H]2C1 211931967 NJGZYXPJPARJDI-GJMOJQLCSA-N 154.209 1.897 0 30 ADAC N[C@@H]1CCc2ccc(Cl)nc21 230537304 YALKFRLJYPZINN-ZCFIWIBFSA-N 168.627 1.681 0 30 ADAC CC(C)(C)c1cc(CO)on1 27522376 QYRFVPCSDYSOLU-UHFFFAOYSA-N 155.197 1.464 0 30 ADAC CSC[C@H](C)OC(C)=O 38633960 LBCAETHUZLOBSW-YFKPBYRVSA-N 148.227 1.301 0 30 ADAC CC(C)[C@@H]1C[C@H](O)CC[C@@H]1O 39103547 XSEWIIKMVMWAKL-VGMNWLOBSA-N 158.241 1.164 0 30 ADAC Cc1c(N)ccc(Cl)c1O 39125691 AXQBFCIPQJXBJR-UHFFFAOYSA-N 157.600 1.936 0 30 ADAC COc1ccc(F)c2c1CNCC2 71494760 MVDCREAXVBZKJL-UHFFFAOYSA-N 181.210 1.480 0 30 ADAC N[C@H]1c2ccccc2C[C@H]1F 80026968 MPZMJRRSNZFFKP-BDAKNGLRSA-N 151.184 1.581 0 30 ADAC in-vitro CCc1ccncc1C=O 82410909 DGQITAIGYBEHGJ-UHFFFAOYSA-N 135.166 1.457 0 30 ADAC CC[C@@H](CN)C(=O)OC(C)(C)C 83593611 BBYKVBSBWJNBCG-ZETCQYMHSA-N 173.256 1.313 0 30 ADAC CC(C)(C(=O)O)[C@H]1CCOC1 84307913 VQLALXXSPPKNDT-LURJTMIESA-N 158.197 1.134 0 30 ADAC C[C@@H]1CNCC(C)(C)C1 95348217 CDUQWBAPFRDIKZ-ZETCQYMHSA-N 127.231 1.642 0 30 ADAC in-vitro NCCc1cc(Cl)ncc1F 95768668 UFMJTOKAVPYQNF-UHFFFAOYSA-N 174.606 1.375 0 30 ADAC Clc1c[nH]c2cncnc12 95930383 FIDKMXLSJZACOV-UHFFFAOYSA-N 153.572 1.611 0 30 ADAC O=C1CCCC(=O)C12CC2 107454790 JCHIHBUFLVNFDA-UHFFFAOYSA-N 138.166 1.089 0 30 ADAC C/C=C\OC(C)(OC)OC 111347628 XJZFAGYWNJDGRK-WAYWQWQTSA-N 146.186 1.503 0 30 ADAC CC1=C(C)CC2(C1)OCCO2 223680197 AZARFQNITDCDDL-UHFFFAOYSA-N 154.209 1.860 0 30 ADAC N[C@H]1[C@H](c2ccccc2)C1(F)F 257952225 FXVGAMZVVQSLJE-YUMQZZPRSA-N 169.174 1.746 0 30 ADAC CNC(=O)c1cc(O)c(F)cc1C 953030419 XPNKGVMITJQYOE-UHFFFAOYSA-N 183.182 1.199 0 30 ADAC C[C@H](N)c1c(F)cccc1N(C)C 19872740 IUYOJLMJPPFQQR-ZETCQYMHSA-N 182.242 1.911 0 30 ADAC CCn1ccnc1-c1nccn1CC 21991324 PRTVHGIPJBZJKX-UHFFFAOYSA-N 190.250 1.786 0 30 ADAC CSCCCCN 22063748 DFOFJJHACXCMCO-UHFFFAOYSA-N 119.233 1.088 0 30 ADAC in-vitro CC(=O)O[C@](C)(O)c1ccccc1 59555717 YOUCSZAMTREYIU-JTQLQIEISA-N 180.203 1.415 0 30 ADAC COc1cc(C(C)(C)CN)ccn1 95761237 PREZVYKPFBSPAM-UHFFFAOYSA-N 180.251 1.327 0 30 ADAC O=C(O)C[C@@H]1Cc2ccccc2N1 107294324 ZVIHHTJKKUBGSN-QMMMGPOBSA-N 177.203 1.498 0 30 ADAC COC(=O)C(C)(C)CF 117588529 YZUZRXGMHIZNGK-UHFFFAOYSA-N 134.150 1.155 0 30 ADAC CC[C@H](C)[C@H](N)c1nc(C(=O)O)co1 238267822 SONHSDNEYNWXII-FSPLSTOPSA-N 198.222 1.419 0 30 ADAC COC(=O)Cc1cc(F)nc(F)c1 238388119 WGDXIDPHOWCWTG-UHFFFAOYSA-N 187.145 1.075 0 30 ADAC O=C(O)[C@@]12C[C@H]3C[C@H](C1)[C@H]2C3 256979569 DKPJKMMCYJSORZ-SZACMFPPSA-N 152.193 1.507 0 30 ADAC Cc1ccc(C(=O)[C@@H](C)O)cc1 3634084 ZUGZGQZJVSELKS-MRVPVSSYSA-N 164.204 1.559 0 30 ADAC CC[C@@H]1O[C@H]1CCCCO 19060438 OUVPDVHDVYVBBF-YUMQZZPRSA-N 144.214 1.326 0 30 ADAC O=c1ccoc2cnccc12 20981245 HFVAQHMUXYWRKR-UHFFFAOYSA-N 147.133 1.188 0 30 ADAC CN1CC[C@@H](c2cccnc2)C1 22061534 UEIZUEWXLJOVLD-SNVBAGLBSA-N 162.236 1.501 0 30 ADAC in-vitro CCCC[C@@H](CC)CNC(=N)N 33506111 LZAGBAMEMGMDQR-MRVPVSSYSA-N 171.288 1.686 0 30 ADAC C[C@@H]1C[C@@H](O)CC(C)(C)C1=O 34273450 CSPVUHYZUZZRGF-RNFRBKRXSA-N 156.225 1.373 0 30 ADAC in-vitro CC1=C(C(=O)O)CCCC1 34286522 YIKQQGWDQHQECY-UHFFFAOYSA-N 140.182 1.962 0 30 ADAC in-vitro NCCc1cccc2occc12 39136436 UUGGHFKEUQMYTD-UHFFFAOYSA-N 161.204 1.934 0 30 ADAC O=C(O)c1cc(Cl)n2nccc2n1 84311281 BHZYOQSUEKXHBW-UHFFFAOYSA-N 197.581 1.081 0 30 ADAC CCOc1ccccc1[S@@](=O)O 145959074 BWCCOBQWEIDPNH-UHFFFAOYSA-N 186.232 1.666 0 30 ADAC COC(=O)c1noc2cccc(N)c12 214674014 FBFYWEIZRLJYHQ-UHFFFAOYSA-N 192.174 1.197 0 30 ADAC O=C1CC[C@]23OCC[C@@H]2C[C@@H]13 238615093 NZTKOLVMRCJMCC-FJXKBIBVSA-N 152.193 1.145 0 30 ADAC COC[C@H]1CCNC1(C)C 258535949 NXNHLFQVXIJWGA-SSDOTTSWSA-N 143.230 1.021 0 30 ADAC CO[C@H]1C[C@H](N)c2ccccc21 407985989 WSKSGBLLRQUWCD-UWVGGRQHSA-N 163.220 1.778 0 30 ADAC Cc1csc(C[C@H]2CCCN2)n1 11883876 JXPACTCKTKKCAJ-MRVPVSSYSA-N 182.292 1.746 0 30 ADAC COC(=O)c1cncc([C@H](C)OC)c1 14451369 JPQOSMXPPUCWDZ-ZETCQYMHSA-N 195.218 1.576 0 30 ADAC C[C@@H](N)c1c(F)cccc1N(C)C 19872739 IUYOJLMJPPFQQR-SSDOTTSWSA-N 182.242 1.911 0 30 ADAC C1CC[C@H](OC[C@H]2CCOC2)OC1 33606677 CHEXWZJKOMVFBQ-UWVGGRQHSA-N 186.251 1.566 0 30 ADAC COc1ccc2c(c1)C(=O)[C@H](F)C2 34583080 ZNOJLKZOTWJSFZ-SECBINFHSA-N 180.178 1.772 0 30 ADAC CC(=O)c1cc(CCCO)n(C)c1C 39427256 JZKHDPZJNTUHNF-UHFFFAOYSA-N 195.262 1.461 0 30 ADAC C[C@@H](N)[C@@H](c1ccccc1)N(C)C 42900856 LMTBPLOIFJDYEV-KOLCDFICSA-N 178.279 1.637 0 30 ADAC in-vitro Cc1ccc([C@@]2(CN)C[C@@H]2CO)cc1 116324265 QKDYSFBCTMPWIV-NEPJUHHUSA-N 191.274 1.204 0 30 ADAC CCOC(=O)c1ccsn1 197048182 DDZCLQJPPQLCQD-UHFFFAOYSA-N 157.194 1.320 0 30 ADAC COC(=O)c1cc(F)cc2c1OCC2 261208545 OJNZRIJDPFMOFK-UHFFFAOYSA-N 196.177 1.547 0 30 ADAC CC(C)OCC[C@@H](C)O 2007352 IVTACLGUUXBTMN-SSDOTTSWSA-N 132.203 1.182 0 30 ADAC in-vitro C[C@@H]1CN2CCC1CC2 6031240 MWBULQNPGVGHKO-SSDOTTSWSA-N 125.215 1.348 0 30 ADAC CCOC(=O)CC[C@@H]1CCOC1 35569288 NKROAULOSXRIHW-MRVPVSSYSA-N 172.224 1.366 0 30 ADAC NS(=O)(=O)c1ccc(C2CC2)cc1 39054580 IFRLGLFTKQDBHF-UHFFFAOYSA-N 197.259 1.211 0 30 ADAC Cc1c(F)c(N)nc(F)c1F 39239287 KKEUEZSKEAHFPG-UHFFFAOYSA-N 162.114 1.390 0 30 ADAC in-vitro Cc1cccnc1C(C)(C)O 39326076 QPOYBSGHSUADLZ-UHFFFAOYSA-N 151.209 1.617 0 30 ADAC CC(=O)N1CCc2ccc(O)cc21 40434611 PTYHKNCEOYQXTD-UHFFFAOYSA-N 177.203 1.301 0 30 ADAC Cc1nc(C[C@H](C)O)cs1 55294476 GMMOREOOANXLQX-YFKPBYRVSA-N 157.238 1.375 0 30 ADAC c1ccc(N[C@H]2CCOC2)cc1 70962379 IAHIMTVWPDQJOM-JTQLQIEISA-N 163.220 1.887 0 30 ADAC in-vitro C1CC2(C1)COC2 73632187 SUSDYISRJSLTST-UHFFFAOYSA-N 98.145 1.187 0 30 ADAC C[C@@H]1CC[C@@H]([C@@H](C)O)C1 83786286 ZSKPGBOVKGYPJW-BWZBUEFSSA-N 128.215 1.803 0 30 ADAC O=C(O)[C@H]1C[C@H](C2CCCC2)CN1 83964857 FAKWCMIZOIBKJF-DTWKUNHWSA-N 183.251 1.239 0 30 ADAC O=C1CCc2ncc(Cl)cc21 95642487 GTFKCAAIMOTVPO-UHFFFAOYSA-N 167.595 1.864 0 30 ADAC Cc1ccccc1[C@H](O)CF 219227107 ADDKLAMXTGXPOX-SECBINFHSA-N 154.184 1.998 0 30 ADAC OC[C@H](F)C1CCC1 257838654 MXTXZSFKKWPQLV-LURJTMIESA-N 118.151 1.117 0 30 ADAC COC12CCCCC(C(=O)O)(C1)C2 690708183 YQJSWLRJZYFLMS-UHFFFAOYSA-N 184.235 1.810 0 30 ADAC O=C(O)C[C@H]1CCCC2(CCC2)O1 723247631 IXKKOIBCXGKSRS-MRVPVSSYSA-N 184.235 1.953 0 30 ADAC CCc1c(C)[nH]c(C)c1C(=O)OC 113329 YPZRQKYFYFPRRL-UHFFFAOYSA-N 181.235 1.981 0 30 ADAC CCOCC(=O)Nc1cccnc1 2069482 KRMOHPHJJIFGPX-UHFFFAOYSA-N 180.207 1.057 0 30 ADAC CCN(CCCN)C1CCCCC1 22166842 LDCBRUHKFZSXKE-UHFFFAOYSA-N 184.327 1.990 0 30 ADAC CN(C)[C@H](C(=O)O)C1CCCCC1 37358281 JUSDIQNZNWSGSK-VIFPVBQESA-N 185.267 1.582 0 30 ADAC O=C(O)[C@H]1C=CC=CC=CC1 39066027 BOHBUILIWXCLNW-QMMMGPOBSA-N 150.177 1.760 0 30 ADAC Cc1cc([C@H]2CCCCN2)n[nH]1 82851685 WUFGHXZSFKTJCL-MRVPVSSYSA-N 165.240 1.533 0 30 ADAC CC(=O)CC(=O)c1cc(C)ccc1O 100348309 RNWUHECBLXZHQC-UHFFFAOYSA-N 192.214 1.862 0 30 ADAC CC(C)(C)[C@@H]1C[C@H]1CO 135858128 YDZZGNVEEWKQCQ-NKWVEPMBSA-N 128.215 1.661 0 30 ADAC CO[C@@](C)(C1CC1)[C@@H](C)N 306267896 IIUJSXZLSKHLCT-HTRCEHHLSA-N 143.230 1.149 0 30 ADAC CC1(C)CO[C@H](CCN)C1 606243399 JHDPIFITOMYMKN-SSDOTTSWSA-N 143.230 1.150 0 30 ADAC NC1=N[C@@H]2CCCC[C@@H]2S1 20354371 YNLKURISMZATTF-RITPCOANSA-N 156.254 1.359 0 30 ADAC C[C@H]1[C@H](C(=O)O)[C@H](N)[C@@H]2C[C@H]1C2(C)C 32099128 UQTFTFPZWLGGFR-XGQMLPDNSA-N 197.278 1.327 0 30 ADAC O=C(O)c1cnc(C2CCCC2)[nH]1 33504476 RMJVBXKXQDZQPP-UHFFFAOYSA-N 180.207 1.766 0 30 ADAC COC(=O)c1cc(C)cn1C 39087814 FLEMTZQNFDQWPZ-UHFFFAOYSA-N 153.181 1.120 0 30 ADAC COC(OC)(OC)C1CCCC1 44589315 VICKXVMDDMXRDP-UHFFFAOYSA-N 174.240 1.770 0 30 ADAC in-vitro CC[C@H](O)c1ccc[nH]1 45803016 SOWHUZQWXOKGPU-ZETCQYMHSA-N 125.171 1.458 0 30 ADAC O=C(O)c1nc(F)c(F)c(F)c1F 82049609 NUHNXDMQWXDDMT-UHFFFAOYSA-N 195.071 1.336 0 30 ADAC O=C(O)Cc1onc2ccccc12 82398550 LGTFZUYABXMVKS-UHFFFAOYSA-N 177.159 1.455 0 30 ADAC Cc1cc(-c2cccn2C)nc(N)n1 95935631 ZXAFKHNOPBDDAY-UHFFFAOYSA-N 188.234 1.373 0 30 ADAC N[C@H]1CCCc2ccoc21 104566526 CCPGAJMLVWMBEP-ZETCQYMHSA-N 137.182 1.616 0 30 ADAC COC(=O)[C@H]1CCCC[C@@H](O)C1 107302098 ZHRDIMPOOMEFHY-JGVFFNPUSA-N 172.224 1.101 0 30 ADAC N[C@H]1C[C@H](Oc2ccccc2)C1 238571900 RLGGIPLURZLJFB-WAAGHKOSSA-N 163.220 1.555 0 30 ADAC C=CC(=O)O[C@H](C)CC 1561517 RNOOHTVUSNIPCJ-ZCFIWIBFSA-N 128.171 1.514 0 30 ADAC C=CC(=O)O[C@@H](C)CC 2046534 RNOOHTVUSNIPCJ-LURJTMIESA-N 128.171 1.514 0 30 ADAC CC(C)(C)NCl 5439589 XFFUBBGUJSBONN-UHFFFAOYSA-N 107.584 1.528 0 30 ADAC CCCCc1cnccn1 21999646 TVAVRPSANVGCNH-UHFFFAOYSA-N 136.198 1.819 0 30 ADAC Cc1cccc2c1CN(C)CC2 74449835 XBECECDPBFZMKD-UHFFFAOYSA-N 161.248 1.983 0 30 ADAC CCOC(=O)[C@@H](C(=O)O)C(C)(C)C 75578441 DBUFLUUYBYPRDP-ZCFIWIBFSA-N 188.223 1.296 0 30 ADAC in-vitro O=C(O)C[C@@H]1CCCOCC1 82405715 UKYPDNNXQZWWRJ-SSDOTTSWSA-N 158.197 1.278 0 30 ADAC CC1(C)CN(CC(F)(F)F)CCN1 82925777 QPZMXULHSNQIOZ-UHFFFAOYSA-N 196.216 1.233 0 30 ADAC in-vitro CCOC(=O)C(C)(C)c1c[nH]cn1 88190021 HVFILKSYPCMSEL-UHFFFAOYSA-N 182.223 1.250 0 30 ADAC O=Cc1nc(Cl)ccc1O 95763703 NLJYVIUXHFOFMB-UHFFFAOYSA-N 157.556 1.253 0 30 ADAC O=C(O)c1ccc(S)c(C(=O)O)c1 137247347 GEYGOJBLTAKAFS-UHFFFAOYSA-N 198.199 1.372 0 30 ADAC COC(=O)N1C(C)=C[C@@H]2C=C[C@]21C 223551328 ZMXGWQBCKVRUAC-WCBMZHEXSA-N 179.219 1.917 0 30 ADAC COc1ccc2c(c1)[C@H](CO)CO2 238353965 NFICUVVBPXGEAJ-SSDOTTSWSA-N 180.203 1.164 0 30 ADAC CC(C)[C@@H]1CC(=O)N[C@@H](C)[C@@H]1C 238793819 QCJLCDORHATVMG-CIUDSAMLSA-N 169.268 1.803 0 30 ADAC OC[C@@]1(F)CNC[C@@H]1c1ccccc1 238854510 OCJUAGWCCHXMJF-MNOVXSKESA-N 195.237 1.074 0 30 ADAC COc1cc(SC)ccc1CCN 257947765 APHNTPLQIXEYQD-UHFFFAOYSA-N 197.303 1.918 0 30 ADAC CCN(CC)C(C)C 32154836 ULWOJODHECIZAU-UHFFFAOYSA-N 115.220 1.737 0 30 ADAC CC(C)(O)[C@H]1CCCC[C@H]1O 32211266 BLFZFLJLOQUSIO-JGVFFNPUSA-N 158.241 1.308 0 30 ADAC COC(=O)C[C@H]1CCC(=O)[C@@H]1C 34132952 KFWISWTYJGPPPU-RNFRBKRXSA-N 170.208 1.165 0 30 ADAC CCC[C@H](C(C)=O)N(C)C 39069308 OKDHSGWSWCPVOO-MRVPVSSYSA-N 143.230 1.306 0 30 ADAC COC(=O)N1C=CCCC1 39087338 UEYXEWCMUHQOAS-UHFFFAOYSA-N 141.170 1.362 0 30 ADAC in-vitro CC(C)CNCC1CCN(C)CC1 44515387 KJWVEEVWXKJISA-UHFFFAOYSA-N 184.327 1.574 0 30 ADAC COc1ccc2c(c1)OCC[C@H]2O 78675799 IKJAQMNHESUCBH-SECBINFHSA-N 180.203 1.511 0 30 ADAC OC[C@]1(Cc2ccccc2)CCCN1 96300594 IOAYGUOBWFMGLB-GFCCVEGCSA-N 191.274 1.344 0 30 ADAC in-vitro CC1(C)C=CC1 96332334 ZLUNIANKFULIMZ-UHFFFAOYSA-N 82.146 1.973 0 30 ADAC O=C1C[C@H](C(=O)O)c2cccc(F)c21 104385026 ACSANIKXSPYNOG-LURJTMIESA-N 194.161 1.580 0 30 ADAC CN[C@@H]1Cc2cccc(C)c2C1 107159648 NUADDXSBLCLQJE-SNVBAGLBSA-N 161.248 1.682 0 30 ADAC Cc1ccncc1OC1CCNCC1 113046777 PSGIWTSRCFJCGB-UHFFFAOYSA-N 192.262 1.521 0 30 ADAC CC[C@@](C)(N)c1cccc(C)n1 306163163 JHXZQTNRMCBAPX-SNVBAGLBSA-N 164.252 1.974 0 30 ADAC NC1(CCF)CCC1 306924457 JIDMCZREKVIEBK-UHFFFAOYSA-N 117.167 1.227 0 30 ADAC CCN(C)CCN(CC)CC 19367507 IHFOKWPYAWVPAK-UHFFFAOYSA-N 158.289 1.280 0 30 ADAC OC/C=C\c1cccnc1 33680481 RSFCHWDTMRVOJD-RQOWECAXSA-N 135.166 1.087 0 30 ADAC COC1(OC)CN(CC(C)C)[C@H]1C 39090289 LCJRVPZKHYOUNP-VIFPVBQESA-N 187.283 1.336 0 30 ADAC CC(C)=C(C)CC(=O)O 39268231 ZKWUIDIQNLCNDD-UHFFFAOYSA-N 128.171 1.817 0 30 ADAC CCOc1cc(CCO)ccc1O 82955017 VMXJZOAZOZHFNJ-UHFFFAOYSA-N 182.219 1.326 0 30 ADAC in-vitro NCc1cnn(CC2CCC2)c1 83841974 MVRGVHIIHSYPAH-UHFFFAOYSA-N 165.240 1.142 0 30 ADAC OCCc1ccsc1Cl 84285349 CKHVYZQTDLYVET-UHFFFAOYSA-N 162.641 1.936 0 30 ADAC C[C@H]1CC(=O)Nc2c(F)cccc2N1 86158802 XCYKGABJSFHMIM-LURJTMIESA-N 194.209 1.968 0 30 ADAC Cc1cc(=O)c(Cl)c[nH]1 95642458 RPMOIHNGISPYRG-UHFFFAOYSA-N 143.573 1.337 0 30 ADAC COC(=O)C(C)(C)[C@@H](N)C(F)(F)F 95777986 DBLJLORSZKCNLX-SCSAIBSYSA-N 199.172 1.075 0 30 ADAC c1cc2oncc2c2[nH]ncc12 95931523 REUMAJCLYOJFQE-UHFFFAOYSA-N 159.148 1.704 0 30 ADAC Oc1ccccc1CC1CCNCC1 118789080 DMJHFDPVLPRHKW-UHFFFAOYSA-N 191.274 1.934 0 30 ADAC OC[C@]12CCCC[C@@H]1C2 137052340 PCJSMYIXEWHDDF-HTQZYQBOSA-N 126.199 1.559 0 30 ADAC Cc1ccc2ncn(C[C@H](C)O)c2c1 137994482 NUCUHKBUOLFSGT-VIFPVBQESA-N 190.246 1.726 0 30 ADAC COc1cc(C)cc(N)c1F 141327598 HGBZXOFACVIQGP-UHFFFAOYSA-N 155.172 1.725 0 30 ADAC C[C@H](O)[C@@H]1Cc2ccccc2CN1 218891894 AWXQGNNJUXZPRU-KWQFWETISA-N 177.247 1.082 0 30 ADAC NCC(F)=C1CCCC1 218903207 QSAAKAPYCSHQNM-UHFFFAOYSA-N 129.178 1.743 0 30 ADAC COP(=O)(OC)C(=N)C(C)=O 220651763 PKSXFTVEZFXANT-UHFFFAOYSA-N 179.112 1.039 0 30 ADAC O[C@H](c1cccc(F)c1)[C@H]1CO1 223624714 ZCEXQDNPEBPIIM-RKDXNWHRSA-N 168.167 1.258 0 30 ADAC CC(=O)Nc1cc(O)c(C)cc1C 306536960 KYFWKVPNFRBWMW-UHFFFAOYSA-N 179.219 1.967 0 30 ADAC Cc1csc(C[C@@H]2CCCN2)n1 11883872 JXPACTCKTKKCAJ-QMMMGPOBSA-N 182.292 1.746 0 30 ADAC C[C@@H]1CCC[C@H](CN)C1 37245858 AVBFYDXLBKBKNT-SFYZADRCSA-N 127.231 1.771 0 30 ADAC in-vitro C1=Cc2onc3c2CN(C3)S1 39113231 XQOWSTNKSAMIEC-UHFFFAOYSA-N 166.205 1.623 0 30 ADAC C[C@@H]1CC(C)(C)OC1=O 39367725 MERKSIJKRHUJNG-RXMQYKEDSA-N 128.171 1.348 0 30 ADAC in-vitro C[C@@H](N)CCC1CC1 70636289 YKPKQABTMNSWPD-ZCFIWIBFSA-N 113.204 1.524 0 30 ADAC in-vitro C[C@H](N)c1cc(C(F)(F)F)[nH]n1 74305627 HHZBZNKEVOBGRT-VKHMYHEASA-N 179.145 1.448 0 30 ADAC CN1CC[C@@H](CO)[C@@H]1c1ccccc1 95828861 FVFQEFPFNMSBAB-RYUDHWBXSA-N 191.274 1.672 0 30 ADAC in-vitro C1=NCn2c1cnc1cccc2-1 95931188 UCVAZMBAYOXQTC-UHFFFAOYSA-N 157.176 1.378 0 30 ADAC O=C(O)c1ccc2ccc(=O)oc2c1 96333773 IPICJAMMXZIPTL-UHFFFAOYSA-N 190.154 1.491 0 30 ADAC Cc1cc(N)ccc1CN(C)C 118226711 LWVJANMCUNEPPA-UHFFFAOYSA-N 164.252 1.639 0 30 ADAC in-vitro NC(=S)c1ccc(S)nc1 238589781 QAFPROLFUYFWAR-UHFFFAOYSA-N 170.262 1.005 0 30 ADAC FC(F)(F)C=C1CCNCC1 642879396 LMSCZAWDNUXPDD-UHFFFAOYSA-N 165.158 1.859 0 30 ADAC CC[C@@H](C(N)=O)C(C)C 1998481 MIWKMBLORLMHOJ-ZCFIWIBFSA-N 129.203 1.154 0 30 ADAC CCN(CC)P(OC)OC 2562367 YMOHGAUQWRFWEI-UHFFFAOYSA-N 165.173 1.848 0 30 ADAC CN1CC[C@@H]1c1cccnc1 5140860 AQTJADRDDFZHKK-SECBINFHSA-N 148.209 1.458 0 30 ADAC C[C@@H](F)N(F)F 6036885 VRNQNQIJCGDULH-REOHCLBHSA-N 99.055 1.373 0 30 ADAC Cc1ccc(CN(C)C)nc1 39050392 KRWAHQIBXLDNAE-UHFFFAOYSA-N 150.225 1.452 0 30 ADAC C1=C[C@H]2CNC[C@H]2CC1 39218681 UOTAVRHXGRHIAL-JGVFFNPUSA-N 123.199 1.172 0 30 ADAC CN1CCO[C@@H](c2ccccc2)C1 39280806 FXDYCASQPGXSMZ-LLVKDONJSA-N 177.247 1.690 0 30 ADAC N#CNc1nc2cc(F)ccc2[nH]1 95922909 HMRITOJKYUMKJJ-UHFFFAOYSA-N 176.154 1.595 0 30 ADAC Nc1nc(Cl)ncc1C1CC1 96135593 VSEIJSDKUVLCKT-UHFFFAOYSA-N 169.615 1.590 0 30 ADAC CC(C)(C)c1ccc(CO)nc1 98095816 HNLJXGGJRZBXDR-UHFFFAOYSA-N 165.236 1.871 0 30 ADAC O=C1C[C@H]2CC[C@H]1C[C@H]2C(=O)O 146553182 VEIXZWOLIRWSDW-DSYKOEDSSA-N 168.192 1.076 0 30 ADAC Fc1cc(Br)n[nH]1 212201676 ZRYNOQHTHOSQBD-UHFFFAOYSA-N 164.965 1.311 0 30 ADAC Cc1cc([C@H]2CNCC2(C)C)n[nH]1 536951281 POUOEXSPXXAQIW-MRVPVSSYSA-N 179.267 1.431 0 30 ADAC Nc1cc(Cl)c2ccncc2n1 713312504 YWSUQTJZPLOJMR-UHFFFAOYSA-N 179.610 1.865 0 30 ADAC CCC(CC)C(=O)N[C@@H](C)C(=O)O 11888803 YKQUXFAFZFMOEZ-LURJTMIESA-N 187.239 1.012 0 30 ADAC CC(=O)N[C@@H]1CCCc2cnccc21 39126178 SCXFURJZQIEWGK-LLVKDONJSA-N 190.246 1.595 0 30 ADAC CCOC(=O)N1C=C(OC)CC1 39139161 MYEACUADUFDKSV-UHFFFAOYSA-N 171.196 1.336 0 30 ADAC C=C/C(C)=C\C(=O)O 39259012 YMQIIPLNNNGNEB-PLNGDYQASA-N 112.128 1.203 0 30 ADAC COc1ccc2nccc(CN)c2c1 62719655 FQYFFBSUBTXOPD-UHFFFAOYSA-N 188.230 1.702 0 30 ADAC Cc1ccc([C@@H](O)[C@@H](C)N)cc1F 82503306 SXHXFWADRLGSOU-XCBNKYQSSA-N 183.226 1.515 0 30 ADAC CC[C@]1(F)CCCNC1 84309042 ZRROXHYHADNYIF-ZETCQYMHSA-N 131.194 1.488 0 30 ADAC COC(=O)[C@@]1(C)CC[C@@]1(C)C(=O)O 238392294 NEYCDPVGGKUEKS-DTWKUNHWSA-N 186.207 1.050 0 30 ADAC CO[C@@H]1C(=O)[C@@H]2CCC[C@H]12 238408376 QCVRHJLPKVUBAB-CHKWXVPMSA-N 140.182 1.000 0 30 ADAC NCc1cnc(C2CCNCC2)s1 258268870 XSCVBVBMVZBUGM-UHFFFAOYSA-N 197.307 1.069 0 30 ADAC CCON(OCC)C(C)=N 5859366 JWPZMPIHBZFBRE-UHFFFAOYSA-N 146.190 1.189 0 30 ADAC Cc1ccc(C2(C)OCCO2)cn1 6256283 ILYJYEOMKPXGLD-UHFFFAOYSA-N 179.219 1.610 0 30 ADAC in-vitro C[C@H]1C[C@H](O)CC(C)(C)C1=O 34273449 CSPVUHYZUZZRGF-BQBZGAKWSA-N 156.225 1.373 0 30 ADAC CCc1ccnc(C)c1C=O 39051168 XGCQIQPFASPRIZ-UHFFFAOYSA-N 149.193 1.765 0 30 ADAC O=C(c1c[nH]cn1)C(F)(F)F 39054803 DTRWRNCRULZQCX-UHFFFAOYSA-N 164.086 1.155 0 30 ADAC CC(=O)[C@@H]1C[C@H](CO)C1(C)C 39070185 RRFQMYCDTHUGSU-SFYZADRCSA-N 156.225 1.230 0 30 ADAC Cc1ncc([C@H](C)O)c(C)n1 54963275 MUAMCVCEPUYULF-LURJTMIESA-N 152.197 1.147 0 30 ADAC in-vitro NCc1c(F)cccc1-n1cccn1 86476540 ZNXJXCNUSGGPBU-UHFFFAOYSA-N 191.209 1.470 0 30 ADAC C[C@H]1CC[C@@H](C(=O)O)S1 140784651 LGZJNCHQIKMJRA-WHFBIAKZSA-N 146.211 1.355 0 30 ADAC COC(=O)c1cc(F)ccc1C(=O)O 238363784 PTIWMKBSVIQNNL-UHFFFAOYSA-N 198.149 1.311 0 30 ADAC C[C@]1(CC(=O)O)CC1(F)F 575520218 HWMQJDXCKMHSFM-YFKPBYRVSA-N 150.124 1.506 0 30 ADAC O=C1C[C@H]2C[C@@H](O1)[C@H]1CCC[C@@H]12 606573350 MHCQWHPTAZHNSX-LURQLKTLSA-N 166.220 1.738 0 30 ADAC CC1(N2CCCC2)CCC(N)CC1 675050322 QHPWSMZLALRPIR-UHFFFAOYSA-N 182.311 1.742 0 30 ADAC CCOP(OCC)n1cncn1 2572439 XKRHVCGADOFZMR-UHFFFAOYSA-N 189.155 1.426 0 30 ADAC C[C@@H]1CC2CCN1CC2 6030725 VDWODSPSMJMZQI-SSDOTTSWSA-N 125.215 1.491 0 30 ADAC COc1cc(CO)ccc1OC(C)=O 21951171 XSLCJVWNAYMBLQ-UHFFFAOYSA-N 196.202 1.113 0 30 ADAC CC[C@@]1(C)NCCS1 32250797 AGSHBVNPPGEAMB-LURJTMIESA-N 131.244 1.449 0 30 ADAC O=C1CCC(=O)C1C(F)(F)F 34071425 MKIDRGJURJRSEB-UHFFFAOYSA-N 166.098 1.097 0 30 ADAC Cc1cccc(S)c1CN 39091008 IELMJWYGGXTGFU-UHFFFAOYSA-N 153.250 1.742 0 30 ADAC O=C1CCc2cc(CCO)ccc21 39111328 ZRIKZWDSZRBPTB-UHFFFAOYSA-N 176.215 1.350 0 30 ADAC CCc1ccncc1O 39296412 QALUUYQCMYMFQW-UHFFFAOYSA-N 123.155 1.350 0 30 ADAC Cc1cc(C)c(O)cc1N 59914571 BLNZCZVXOUAOMG-UHFFFAOYSA-N 137.182 1.591 0 30 ADAC in-vitro CC(C)(C)OC(=O)[C@H]1CCCCCN1 80989707 BJYRCNMUNXPDKL-SECBINFHSA-N 199.294 1.860 0 30 ADAC CN1CCc2cc(C(=O)O)ccc2C1 82791639 OKGBKFZVWAOWLI-UHFFFAOYSA-N 191.230 1.373 0 30 ADAC Nc1ccccc1[C@H](O)C(F)(F)F 90225778 MEYKEXQUMCFNCS-ZETCQYMHSA-N 191.152 1.865 0 30 ADAC in-vitro CCOC(=O)C1=C(N)CC[C@@H](C)C1 95883692 IVUMJBCEHJOSOZ-SSDOTTSWSA-N 183.251 1.582 0 30 ADAC in-vitro O=Cc1cnn2c(Cl)ccnc12 149411638 LKCHCEHPXPWDMD-UHFFFAOYSA-N 181.582 1.195 0 30 ADAC C[Si](C)(C)c1ccncn1 196030948 NWKLWHSWEVUZJO-UHFFFAOYSA-N 152.273 1.022 0 30 ADAC C1CO[C@H](CO[C@@H]2CCCOC2)C1 206547739 BVWNCQLYAXWONP-ZJUUUORDSA-N 186.251 1.361 0 30 ADAC CNc1ccc(OC)c(C=O)c1 216647265 OAPARCSAUPVNQY-UHFFFAOYSA-N 165.192 1.549 0 30 ADAC Cc1c(C(F)(F)F)n[nH]c1CO 238456081 WJQGPRJXZGEUSV-UHFFFAOYSA-N 180.129 1.229 0 30 ADAC CC[C@H]1CC[C@@H](C)NC1=O 307601225 RXTOBTRQQPIIFE-RQJHMYQMSA-N 141.214 1.311 0 30 ADAC C[C@H](N)CC1CCCC1 2041129 JEJKKTYNUKTPTJ-ZETCQYMHSA-N 127.231 1.914 0 30 ADAC in-vitro CCC[C@@H]1C=NN(C)C1 32227094 SUETXQJIPUGALV-SSDOTTSWSA-N 126.203 1.334 0 30 ADAC CNc1cc(O)ccc1O 33506199 DRUXOPZUOJEPMK-UHFFFAOYSA-N 139.154 1.140 0 30 ADAC CCCCOC(=O)[C@@H]1CCCO1 34027393 HISPCZJMPXQANI-QMMMGPOBSA-N 172.224 1.509 0 30 ADAC CC(C)(C)OC(=O)/C=C/[N+](=O)[O-] 36455936 JXMIXAAMUKBEMD-SNAWJCMRSA-N 173.168 1.119 0 30 ADAC CC(C)(C)c1c[nH]c(CN)n1 36870977 SWVSTPWBXGBAFG-UHFFFAOYSA-N 153.229 1.166 0 30 ADAC CN(C)C1(CN)Cc2ccccc2C1 37374686 HMOHYBNTVUOZSB-UHFFFAOYSA-N 190.290 1.044 0 30 ADAC in-vitro COC(=O)c1[nH]cc2c1CCCC2 38671832 GLTISFHRQZRXPY-UHFFFAOYSA-N 179.219 1.680 0 30 ADAC CC[C@]1(C)C[C@@H]1N 52126096 QKFNHSOEBYDPGI-NTSWFWBYSA-N 99.177 1.134 0 30 ADAC CC(C)(C)OC(=O)[C@@]1(C)CCCNC1 62870899 UIBCYDGFNSUCQQ-NSHDSACASA-N 199.294 1.718 0 30 ADAC Nc1ccc2c(c1)NCCC2=O 72188058 WEZRETWSQFMEQQ-UHFFFAOYSA-N 162.192 1.267 0 30 ADAC C[C@H](N)COc1c(F)cccc1F 75881373 CDTUZXVPFSJLHB-LURJTMIESA-N 187.189 1.691 0 30 ADAC Cc1cccc2c1NC[C@@H](O)C2 84766862 UTDLBHKTXUTKMB-VIFPVBQESA-N 163.220 1.324 0 30 ADAC O=P(O)(O)Cc1cccc(O)c1 96395081 ORQZHOMUJKLUCX-UHFFFAOYSA-N 188.119 1.070 0 30 ADAC CCC[C@H](O)C(F)(F)C(C)=O 196465652 PFQYUIUGTKAMMV-LURJTMIESA-N 166.167 1.372 0 30 ADAC CCOC(=O)c1cc(C)c(N)c(N)c1 203059320 ZNNMJQQUCULFCK-UHFFFAOYSA-N 194.234 1.336 0 30 ADAC O=C(O)[C@H]1COC[C@H]1c1ccccc1 210857091 RUOOGZAGKZOJQK-UWVGGRQHSA-N 192.214 1.501 0 30 ADAC CC(=O)Nc1cccc(C2CNC2)c1 238121606 CXEDFKPULPIPRW-UHFFFAOYSA-N 190.246 1.332 0 30 ADAC OCC1CC2(CC(F)C2)C1 606301874 LFXODUDLYAZDFO-UHFFFAOYSA-N 144.189 1.507 0 30 ADAC O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2O1 713181146 VQYABVKRHHIUFJ-RNJXMRFFSA-N 170.208 1.419 0 30 ADAC Cn1nc(Cl)c(N)c1C(F)(F)F 38916852 SPTSKNNMCVAXPX-UHFFFAOYSA-N 199.563 1.675 0 30 ADAC OC[C@@H]1CC=Cc2cccn21 39079962 RDJCVWHWWOWDGF-VIFPVBQESA-N 149.193 1.438 0 30 ADAC Cc1[nH]c(N)nc1C(=O)C(F)(F)F 44137442 VLIQZYBIXJIVBV-UHFFFAOYSA-N 193.128 1.045 0 30 ADAC CCn1ncc(C(=O)O)c1Cl 72226689 NPETYSISCUBVNV-UHFFFAOYSA-N 174.587 1.255 0 30 ADAC COC(=O)[C@@]1(N)CCCC1(C)C 86866271 ZSTBQEDRGMPDPM-VIFPVBQESA-N 171.240 1.067 0 30 ADAC Cn1c(S)nnc1C(F)F 95347816 WESZABURQAFOMO-UHFFFAOYSA-N 165.168 1.041 0 30 ADAC in-vitro CC(C)(C)[C@H]1CNCCOC1 148991785 GYJMXMKSVAIZKD-QMMMGPOBSA-N 157.257 1.269 0 30 ADAC O=C1C[C@H]2C=C[C@H]1C21CC1 238624250 MJNSCGVCUOPNSW-RNFRBKRXSA-N 134.178 1.542 0 30 ADAC FC1(F)C[C@@H]1n1cccn1 757115590 GUDUFEDHFGENRJ-YFKPBYRVSA-N 144.124 1.463 0 30 ADAC CCOC(=O)C(C)(Cl)Cl 2569563 TWJKBMRWJYYYFO-UHFFFAOYSA-N 171.023 1.743 0 30 ADAC NCCc1ccnc(Cl)c1 44397438 KJNBAXYFZQRUAB-UHFFFAOYSA-N 156.616 1.236 0 30 ADAC O=C(O)Cc1cc(C2CC2)no1 82402753 UKHQTXPEYDZFTJ-UHFFFAOYSA-N 167.164 1.179 0 30 ADAC NC1CC2(CCCC2)C1 83165680 DBWKHVQKNDFCGG-UHFFFAOYSA-N 125.215 1.668 0 30 ADAC Nc1nc([C@H]2CCCCO2)cs1 96378746 ZUNJLLYOCURGGL-SSDOTTSWSA-N 184.264 1.967 0 30 ADAC C=C(O)C(=O)OCCC 100218064 OGOBWYZAVILZEC-UHFFFAOYSA-N 130.143 1.011 0 30 ADAC CCC(=O)c1ccc2c(c1)CNC2 124350487 HIVMTTLLIWIQRJ-UHFFFAOYSA-N 175.231 1.883 0 30 ADAC in-vitro CCOC(=O)c1ccc(O)cc1N 238264809 BGHGQZRMZWEOHQ-UHFFFAOYSA-N 181.191 1.151 0 30 ADAC NCc1ccc2nccc(N)c2c1 257957689 XCLMULDIEPSMFM-UHFFFAOYSA-N 173.219 1.276 0 30 ADAC COC(=O)[C@@H](C)SC(F)(F)F 307729588 JGGKRHDACDANOV-GSVOUGTGSA-N 188.170 1.801 0 30 ADAC O=C(O)[C@@H]1CC[C@@H]2[C@H]3C[C@@H](C[C@H]3O)[C@H]21 606573417 FORIVXAMKGSSHE-IHICSVBISA-N 196.246 1.114 0 30 ADAC COC(=O)CC[C@@H]1CCC(=O)C1 1724973 WRANGJCMCATUMR-ZETCQYMHSA-N 170.208 1.309 0 30 ADAC CCN(CC)C(=O)O 4503002 APRJFNLVTJWEPP-UHFFFAOYSA-N 117.148 1.006 0 30 ADAC CC(C)[C@@H]1CC[C@@](C)(O)[C@H](O)C1 4958425 RYLFWQILVNWPEL-OPRDCNLKSA-N 172.268 1.554 0 30 ADAC CC(C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 14588461 RYLFWQILVNWPEL-UTLUCORTSA-N 172.268 1.554 0 30 ADAC Brc1ccc2cnnn2c1 34773656 YAQYDFCGUAJVMU-UHFFFAOYSA-N 198.023 1.492 0 30 ADAC COc1cnc2[nH]c(C)cc2c1 35569587 VAACICAUORHETR-UHFFFAOYSA-N 162.192 1.880 0 30 ADAC CN(C)CC[C@H]1CCC[C@@H]1CCO 39112049 CITLBROBLSMYJB-GHMZBOCLSA-N 185.311 1.737 0 30 ADAC Nc1nc2c(s1)[C@@H](F)COC2 91305605 GOKZIFRYZOTBBP-VKHMYHEASA-N 174.200 1.266 0 30 ADAC COC(=O)[C@H]1[C@@H](C)[C@@H]2C=C[C@H]1C2 96334163 NCDNOKVFSOMXCA-KZVJFYERSA-N 166.220 1.618 0 30 ADAC CC(F)(F)c1cc(N)no1 107264261 URLSNSXYEZYXJN-UHFFFAOYSA-N 148.112 1.369 0 30 ADAC COC(=O)C[C@H]1CCC[C@H](OC)C1 113611701 FSYVTIKHPHNOLA-IUCAKERBSA-N 186.251 1.755 0 30 ADAC C=CC(F)(F)C(=O)OCC 141435177 OVWQFUKZGPMXAF-UHFFFAOYSA-N 150.124 1.371 0 30 ADAC Nc1c(C(=O)O)cnc(Cl)c1F 2265378609 GZBFTGIOXCYNSW-UHFFFAOYSA-N 190.561 1.155 0 30 ADAC COC[C@@H]1CCC(C)(C)NC1 2265384549 RKCJHCBWISECLT-MRVPVSSYSA-N 157.257 1.411 0 30 ADAC C[C@H]1CC[C@]12CCC2=O 2265385386 QTMCMLYRJLXFMX-XPUUQOCRSA-N 124.183 1.766 0 30 ADAC CN(C)c1ccc(N)c2cnccc12 22222445 GWQUMGOASNPGIK-UHFFFAOYSA-N 187.246 1.883 0 30 ADAC in-vitro COc1ccc([C@@H](OC)[C@@H](C)N)cc1 39090531 WHPCVJVNMYMZAG-KCJUWKMLSA-N 195.262 1.730 0 30 ADAC in-vitro C[C@@H]1O[C@H](C)c2nccnc21 39113430 YCFSXCYRDVVWBU-OLQVQODUSA-N 150.181 1.629 0 30 ADAC NCc1coc(-c2cccc(F)c2)n1 57488456 AKVQSDBFJAASIT-UHFFFAOYSA-N 192.193 1.939 0 30 ADAC Cc1cnccc1C1CCNCC1 83137895 DZTYDIQRLJTRCW-UHFFFAOYSA-N 176.263 1.857 0 30 ADAC NC(=O)N1CCCc2c(N)cccc21 98210194 QHPNYZWNBDYWOF-UHFFFAOYSA-N 191.234 1.100 0 30 ADAC in-vitro CCOC(=O)/C(CC)=C(\O)OCC 104462634 JBRFPUOICIFMPU-BQYQJAHWSA-N 188.223 1.766 0 30 ADAC C1CC[C@@H]([C@H]2CCOC2)CNC1 128622145 DMDIUHSDJYBJFE-ZJUUUORDSA-N 169.268 1.413 0 30 ADAC O=[S@](CCCO)c1ccccc1 196022770 SMZVKRPMVOCIQI-GFCCVEGCSA-N 184.260 1.177 0 30 ADAC C[C@@H]1CNC[C@H](C(=O)OC(C)(C)C)C1 299805403 MPKJLVGZCOSWED-DTWKUNHWSA-N 199.294 1.574 0 30 ADAC Cc1ccc(CC(=O)O)c(Cl)n1 44375124 HKYCQVRONOLJDQ-UHFFFAOYSA-N 185.610 1.671 0 30 ADAC in-vitro CC1(C)CCC[C@@H]1CO 86869422 PVZMTBODRMFVQJ-SSDOTTSWSA-N 128.215 1.805 0 30 ADAC C[C@H]1CN(c2ccncc2F)CCN1 133636314 CYYLHSCUIYFRNW-QMMMGPOBSA-N 195.241 1.019 0 30 ADAC O[C@H](CF)COc1ccccc1 138797181 SXNKJLLKDWVVLG-MRVPVSSYSA-N 170.183 1.396 0 30 ADAC in-vitro O=[PH2][C@H](O)c1ccccc1 150645098 FZFMLCXMZPZMAD-ZETCQYMHSA-N 156.121 1.434 0 30 ADAC CCOC(=O)Cc1cc(C)[nH]c1C 238257564 VFEXNIVOTPJFGB-UHFFFAOYSA-N 181.235 1.737 0 30 ADAC COC(=O)c1cnc2c(c1)CCCN2 238417158 LIWLRLRHBZIXGA-UHFFFAOYSA-N 192.218 1.226 0 30 ADAC Cc1cccc(Cc2n[nH]c(N)n2)c1 3723254 YRARPHKZEXXFNS-UHFFFAOYSA-N 188.234 1.286 0 30 ADAC CC(C)C(=O)Cc1ccccn1 15782805 GYMDLNBTFGPEBW-UHFFFAOYSA-N 163.220 1.849 0 30 ADAC in-vitro CCOc1ccc2c(c1)[C@@H](O)[C@@H](N)C2 39112308 ALANTHSNAAHVHE-WDEREUQCSA-N 193.246 1.002 0 30 ADAC CC(=O)Nc1c(F)cc(O)cc1F 39126358 IOXMXXUGNMPSLL-UHFFFAOYSA-N 187.145 1.629 0 30 ADAC Cc1cccc(N2CCC[C@@H](N)C2)c1 43470485 DKIGTLIAODOUTO-LLVKDONJSA-N 190.290 1.923 0 30 ADAC CC[C@@H](CCC(=O)O)OC 78214377 QENIHYLBUYTEMX-LURJTMIESA-N 146.186 1.276 0 30 ADAC O=C1CCOc2nc(Cl)ccc21 95761538 BOPVAHLYFVGKNB-UHFFFAOYSA-N 183.594 1.700 0 30 ADAC COC(=O)Cc1cccc(OC)c1O 216127339 LXHCVEHELLABCQ-UHFFFAOYSA-N 196.202 1.116 0 30 ADAC in-vitro Fc1cc(F)c2c(c1)CNC2 238631631 FWBHIHDAOIYJOE-UHFFFAOYSA-N 155.147 1.568 0 30 ADAC Nc1noc2cc(O)ccc12 238708437 ABYNYTFGGHVVOK-UHFFFAOYSA-N 150.137 1.116 0 30 ADAC N[C@]1(C(=O)O)CCC[C@H]2CCCC[C@H]21 5202738 OYOLNPDLMYVECC-FXPVBKGRSA-N 197.278 1.759 0 30 ADAC CCC(=O)Nc1cccc(N)n1 34361019 JRQGZYIKRWQBJB-UHFFFAOYSA-N 165.196 1.012 0 30 ADAC CCOC(=O)[C@H](CC)NC1CC1 37459541 VOJSSFUYXICTSO-QMMMGPOBSA-N 171.240 1.080 0 30 ADAC in-vitro C1CCc2nc3n(c2CC1)CCNC3 62605466 PZGUWSYYAYWJTA-UHFFFAOYSA-N 191.278 1.255 0 30 ADAC CNc1ccc2nc[nH]c2c1 76208202 NTJGYOSVPMSUGK-UHFFFAOYSA-N 147.181 1.605 0 30 ADAC CO[C@H](CN)C1CCCC1 85099672 VDYDZONULVTNGN-MRVPVSSYSA-N 143.230 1.150 0 30 ADAC NC1CC(O)(c2ccc(F)cc2)C1 87613324 CHDPSRSEKZHNLE-UHFFFAOYSA-N 181.210 1.134 0 30 ADAC O=C1CCCc2cc(O)cnc21 95761541 YGWFHIGZOPMARA-UHFFFAOYSA-N 163.176 1.306 0 30 ADAC Fc1ncccc1OC[C@H]1C=CCN1 147083486 GHHQHFNDKOQCRS-MRVPVSSYSA-N 194.209 1.128 0 30 ADAC COc1nc(CO)c(C)cc1C 205916928 OEBCBJFNSYRPHY-UHFFFAOYSA-N 167.208 1.199 0 30 ADAC in-vitro COC(=O)c1ccc(F)c(N)c1F 214468136 VTIHWTFSMWQBRK-UHFFFAOYSA-N 187.145 1.334 0 30 ADAC CCOC(=O)c1cc2cnn(C)c2[nH]1 238292452 JKNIUZZLSHHBJB-UHFFFAOYSA-N 193.206 1.078 0 30 ADAC COc1cc(Br)n(C)n1 306558678 OWRBGKHPDUYOPK-UHFFFAOYSA-N 191.028 1.191 0 30 ADAC C[C@@H](CN(C)C)[C@@H]1CCCCN1 521398916 DHRZJGBMEWLHHB-UWVGGRQHSA-N 170.300 1.326 0 30 ADAC C[C@@H](CCCCO)C(C)(C)O 33506099 BGQNNKZAJXZSPQ-QMMMGPOBSA-N 160.257 1.556 0 30 ADAC CC1=CC[C@H](CN)CC1 38233821 LHGHNEHPQHQYTL-QMMMGPOBSA-N 125.215 1.692 0 30 ADAC NC(=O)C1=CC2(CCCC2)C1 39064757 SQWPWFHDAUAKHJ-UHFFFAOYSA-N 151.209 1.362 0 30 ADAC O=C1CC[C@@H]2COCC[C@@H]2C1 76590061 HIQCTGKUEAWDON-HTQZYQBOSA-N 154.209 1.392 0 30 ADAC Cc1ncccc1[C@@H](C)C(=O)O 83269724 JDNFNQDGZBJLLK-ZCFIWIBFSA-N 165.192 1.578 0 30 ADAC C[C@@H](c1ccccc1F)[C@@H](O)C(=O)O 85446316 OCIAOSDNXJPIPE-IMTBSYHQSA-N 198.193 1.375 0 30 ADAC Fc1cnc([C@@H]2CCCN2)c(F)c1 95718851 HLBRVLDFCRLHRG-QMMMGPOBSA-N 184.189 1.784 0 30 ADAC O=C1CC[C@@]2(C(=O)O)CCC[C@H]2C1 107128756 PSINJGYRAIKJBP-XVKPBYJWSA-N 182.219 1.611 0 30 ADAC C[C@@H]1[C@@H](N)CC[C@@H](CO)C1(C)C 216583710 WJVBQTINNYBSQR-VGMNWLOBSA-N 171.284 1.378 0 30 ADAC in-vitro CCOC(=O)CC[C@@H]1CC[C@H](N)C1 259648057 PQCSSQCEUUCLDE-IUCAKERBSA-N 185.267 1.457 0 30 ADAC COC(=O)[C@@H](c1cc(C)no1)C(C)C 259780393 MNUJZQUOLLHDDV-SECBINFHSA-N 197.234 1.896 0 30 ADAC N[C@H]1C[C@H](Oc2ccccc2)C1 306497225 RLGGIPLURZLJFB-CZMCAQCFSA-N 163.220 1.555 0 30 ADAC O=C(O)C[C@H]1CC2(CCC2)CO1 721848365 QRDYRYHFKKGYEX-ZETCQYMHSA-N 170.208 1.420 0 30 ADAC FC(F)(F)c1nc2cnccc2[nH]1 549515 ATGHGGBCGLFTCY-UHFFFAOYSA-N 187.124 1.977 0 30 ADAC Nc1nccnc1C(=O)c1ccccc1 20272867 YYZWDPNDUBNFAG-UHFFFAOYSA-N 199.213 1.290 0 30 ADAC CCc1noc(CCCCCN)n1 21950291 IWQVEFOYKUDMNE-UHFFFAOYSA-N 183.255 1.304 0 30 ADAC Nc1nc(N)nc(C2CCCCC2)n1 31333100 HAPDXSYZMFVBBH-UHFFFAOYSA-N 193.254 1.084 0 30 ADAC NOc1ccccc1Cl 34091858 XSJNLLUUAMKKOW-UHFFFAOYSA-N 143.573 1.593 0 30 ADAC C[C@]1(c2ccc(F)cc2)CNC(=O)O1 36156991 QPQLXFJMTWKJHF-SNVBAGLBSA-N 195.193 1.781 0 30 ADAC CCc1nc2nc(C)ncc2[nH]1 39132917 WGDOLFCLLALKDM-UHFFFAOYSA-N 162.196 1.224 0 30 ADAC COc1ccc([C@]2(C)CCNC2)cc1 51955188 VAQTZXOJDJXERC-GFCCVEGCSA-N 191.274 1.946 0 30 ADAC Cn1cnc2sc(C(=O)O)cc21 82395411 ZJPOLUPETRAQGC-UHFFFAOYSA-N 182.204 1.333 0 30 ADAC C1CNC[C@H](C[C@H]2CCOC2)C1 82457333 YESNEDJMLRFJMM-VHSXEESVSA-N 169.268 1.413 0 30 ADAC in-vitro COc1ccccc1C1(C(N)=O)CC1 95642515 GORJZVUFBASLOG-UHFFFAOYSA-N 191.230 1.212 0 30 ADAC CC(=O)[C@H]1C=C[C@@H](F)C(O)=C1 100220531 ZKCBDSPRXFFKMJ-NKWVEPMBSA-N 156.156 1.541 0 30 ADAC Nc1cccc(C2(N)CC2)c1 104533576 ZZIDQSYUJFBUOR-UHFFFAOYSA-N 148.209 1.217 0 30 ADAC COc1ccc2c(c1C)NCC[C@H]2N 307230816 DAOCBOOKQHWJLF-SECBINFHSA-N 192.262 1.819 0 30 ADAC COC(=O)c1cc(C)c(Cl)nn1 2265381524 XOSQSDSLPMVDTA-UHFFFAOYSA-N 186.598 1.225 0 30 ADAC O=C1CCC[C@@H]2O[C@@H]2CC1 3122093 IUCLHDTXBOXKPX-JGVFFNPUSA-N 140.182 1.287 0 30 ADAC CNCCc1nc(C)cs1 3708649 SDGKLGARMJZKJY-UHFFFAOYSA-N 156.254 1.213 0 30 ADAC O=C1CCCCCN1Cl 5188429 FCWAYYDINOPRFJ-UHFFFAOYSA-N 147.605 1.543 0 30 ADAC CC(=O)C[C@H](C)C(C)=O 6020357 NLLILAUVOOREKR-YFKPBYRVSA-N 128.171 1.191 0 30 ADAC C[C@H]1CCC[C@H](C2CC2)N1 18879390 PLCIYGHHBGNHLZ-IONNQARKSA-N 139.242 1.927 0 30 ADAC NCC1(c2ccccc2)CCNCC1 33607507 KLIBOYNLALPCFO-UHFFFAOYSA-N 190.290 1.267 0 30 ADAC COC(OC)C(=O)c1ccc(F)cc1 36438548 WOWWVWLWNMOMHX-UHFFFAOYSA-N 198.193 1.627 0 30 ADAC OC[C@@H]1C[C@H]1C1CC1 39017073 QENGFKJBIVRULH-BQBZGAKWSA-N 112.172 1.025 0 30 ADAC C1CN2CC[C@]23CC[C@@H]13 39073657 UBVGPGMGPBDSJF-YUMQZZPRSA-N 123.199 1.245 0 30 ADAC C[C@@H]1CN(CCC(F)(F)F)CCN1 68692339 QBWBVOCZMWMKBA-SSDOTTSWSA-N 196.216 1.233 0 30 ADAC CC(C)C[C@@H]1COCC[C@H]1N 82405892 DNVHEEWSSDVGKP-RKDXNWHRSA-N 157.257 1.396 0 30 ADAC C[C@H]1CCC[C@]12CNC(=O)C2 85133633 VZLDTLPZABHGLE-CBAPKCEASA-N 153.225 1.313 0 30 ADAC in-vitro O=C1CCOc2cc(O)c(F)cc21 98095481 KCZDEYYVIJOTEC-UHFFFAOYSA-N 182.150 1.497 0 30 ADAC Nc1cc([C@@H]2CCCNC2)ccn1 98210161 UOSVRLZCAUNTDF-SECBINFHSA-N 177.251 1.131 0 30 ADAC in-vitro O=C1CNc2ccc(Cl)nc2N1 215954934 KMJARQBZUOZMQM-UHFFFAOYSA-N 183.598 1.099 0 30 ADAC CC(C)C(=O)O[C@@H]1C[C@H]2C[C@H]1C[C@H]2N 256477467 UVRLDHBFJCZHOS-UTINFBMNSA-N 197.278 1.311 0 30 ADAC CC1(C)C[C@@H](CC(=O)O)CO1 307502221 NVIHNQJHHGYJQU-ZCFIWIBFSA-N 158.197 1.276 0 30 ADAC C[C@]1(CC(=O)O)C[C@@H]1F 328579619 RMDVXDZPYNTAPL-UJURSFKZSA-N 132.134 1.209 0 30 ADAC FC1(F)CCNC[C@@]12CCOC2 950757188 FSUUJDFSFSZYMK-SSDOTTSWSA-N 177.194 1.022 0 30 ADAC CC(=O)O[C@H](CO)c1ccccc1 5166513 LOLNQOPVHRAGHR-SNVBAGLBSA-N 180.203 1.283 0 30 ADAC N=C(Cc1ccccc1)C(=O)O 11525652 QBMQCMKHBNWZAJ-UHFFFAOYSA-N 163.176 1.333 0 30 ADAC C[C@@H](CN)Cc1ccccn1 11632978 YVBDVJAMUONDBV-MRVPVSSYSA-N 150.225 1.219 0 30 ADAC in-vitro C/C=C1/C[C@@H]2CCCN2C1 18426456 WWTKSSAAIDKRSN-JWNFGPPVSA-N 137.226 1.801 0 30 ADAC CC(=O)N1CCCc2cc(O)ccc21 34200478 LVLHMCKNLKOGLT-UHFFFAOYSA-N 191.230 1.691 0 30 ADAC CC(=O)CP(C)(C)=O 39068680 JWWDUNUUJHCYOX-UHFFFAOYSA-N 134.115 1.198 0 30 ADAC OCc1cc(Br)c[nH]1 44198875 VCRWIQCVRURUPX-UHFFFAOYSA-N 176.013 1.270 0 30 ADAC COC[C@@](C)(O)C(C)C 53173315 NVTWSAVVAUNPKP-SSDOTTSWSA-N 132.203 1.040 0 30 ADAC O[C@@H]1CCCC[C@@H]1[C@@H]1CCCN1 86498349 OEMWXHAJDDYVBK-KXUCPTDWSA-N 169.268 1.290 0 30 ADAC in-vitro O=C1C[C@H]2[C@@H](C1)C2(F)F 95774589 YJHBCKLZZDQYMK-SYDPRGILSA-N 132.109 1.231 0 30 ADAC O=C(O)C[C@H]1C[C@H]2C=C[C@H]1C2 100113926 HRVGJQMCNYJEHM-BIIVOSGPSA-N 152.193 1.673 0 30 ADAC in-vitro OC[C@@H]1CCNC[C@H]1c1ccccc1 115223866 ZCHBWGAXWDCMCW-RYUDHWBXSA-N 191.274 1.372 0 30 ADAC Cc1cnc2[nH]cc(CCN)c2c1 212627787 LAHCILJMJIKASX-UHFFFAOYSA-N 175.235 1.373 0 30 ADAC CNc1cc2ccccc2c(=O)n1C 238311206 PECLPTJHSNFYLU-UHFFFAOYSA-N 188.230 1.580 0 30 ADAC in-vitro CC(C)(C)OC(=O)N[C@@H]1[C@H]2COC[C@H]21 253533523 QQBGKSBDJGITSF-JIGDXULJSA-N 199.250 1.156 0 30 ADAC CCCCC[C@H](O)C(C)=O 14495041 QWEHQNZGVUHHME-QMMMGPOBSA-N 144.214 1.517 0 30 ADAC endogenous,in-man CC[C@@H](O)CCCC(=O)O 33820327 ICKVZOWXZYBERI-ZCFIWIBFSA-N 146.186 1.012 0 30 ADAC CCCCCCNO 38522532 ADXYMYHMDXYUNI-UHFFFAOYSA-N 117.192 1.546 0 30 ADAC CC1CC(C(=O)N(C)C)C1 39064060 QUPNPSZGCNTBCS-UHFFFAOYSA-N 141.214 1.121 0 30 ADAC CC(=O)c1ccc(ON)cc1 39069562 YWGIRRXQOHZIQU-UHFFFAOYSA-N 151.165 1.142 0 30 ADAC CC(=O)c1nc2c(O)cccc2n1C 39074908 KHTMYDXQILUPGP-UHFFFAOYSA-N 190.202 1.482 0 30 ADAC Oc1cc(-c2ccco2)on1 39112852 SCWGIWAGNUCJCK-UHFFFAOYSA-N 151.121 1.640 0 30 ADAC COc1ccccc1[C@H]1CNC(=O)O1 41206137 MZYVURYFZMKVED-SECBINFHSA-N 193.202 1.476 0 30 ADAC CC(=O)Nc1cc(C(C)=O)ccc1F 49811415 AVBUSCXQRCTUOH-UHFFFAOYSA-N 195.193 1.987 0 30 ADAC C1C[C@@H](C[C@H]2CCOC2)CN1 70627732 CNGKJNXZGABREL-DTWKUNHWSA-N 155.241 1.023 0 30 ADAC NCC(F)(F)c1cccc(Cl)n1 96308567 KNSRVAQUCJYJAF-UHFFFAOYSA-N 192.596 1.786 0 30 ADAC c1c2n3cc4c5c(c1c53)[C@H]42 100248534 MMKJOBDQSROZOT-ZCFIWIBFSA-N 125.130 1.775 0 30 ADAC CCOC(=O)c1cc(CC)nn1CC 14985137 WLRHZZLGOPMENP-UHFFFAOYSA-N 196.250 1.642 0 30 ADAC Cc1cc(-c2n[nH]nc2C)on1 32203619 HDJQZLZRTJMKAR-UHFFFAOYSA-N 164.168 1.077 0 30 ADAC CC(=O)N[C@@H]1CCc2cc(F)ccc21 34618871 PXELIROYYBOOFO-LLVKDONJSA-N 193.221 1.949 0 30 ADAC Cc1nccc2c(C=O)c[nH]c12 44185360 STEZYBAYTZXURM-UHFFFAOYSA-N 160.176 1.684 0 30 ADAC CC1(C)CCCN(CCN)C1 70559414 AEJMMXIKIPYVAY-UHFFFAOYSA-N 156.273 1.067 0 30 ADAC in-vitro COc1ccc2c(c1)N[C@H](C(=O)O)C2 71486486 WBKXXOLFAUSGAG-VIFPVBQESA-N 193.202 1.116 0 30 ADAC C[C@@]1(Cc2ccccc2)CNC(=O)C1 85133670 HWDGJMFGXWYNAQ-LBPRGKRZSA-N 189.258 1.755 0 30 ADAC in-vitro CC(C)(C)Oc1ccnc(CN)n1 95760885 ARDUFXOEZAPMJL-UHFFFAOYSA-N 181.239 1.113 0 30 ADAC NCCc1cnc(Cl)c(F)c1 95768792 XARJUUTZAOZDAU-UHFFFAOYSA-N 174.606 1.375 0 30 ADAC CC[C@@H](C)C1CNC1 107114356 PFUAJVSUKRVYFD-ZCFIWIBFSA-N 113.204 1.252 0 30 ADAC CO[C@@H](C(=O)O)c1ccc(F)cc1 107171888 XSSNXGQLLDQUCF-MRVPVSSYSA-N 184.166 1.598 0 30 ADAC CCc1cc(N)c(N)cc1CC 137704057 PXMRKLJOIVTBOK-UHFFFAOYSA-N 164.252 1.976 0 30 ADAC Nc1cnsc1Br 142959390 VDOXKDHLPHCPIJ-UHFFFAOYSA-N 179.042 1.488 0 30 ADAC FC(F)(F)C(F)(F)[C@H]1CO1 150244613 VQWGFENTQFTYAN-UWTATZPHSA-N 162.057 1.583 0 30 ADAC COc1nccc(F)c1C(C)=O 238425693 IACGMWGFBRHCRI-UHFFFAOYSA-N 169.155 1.432 0 30 ADAC CCN(CC)C(=O)c1ncccc1O 33609081 WASZYRWVYAPZCR-UHFFFAOYSA-N 194.234 1.269 0 30 ADAC COC(=O)C(C)(C)c1ccc(O)cc1 34386468 MNRZNDJHQPESOZ-UHFFFAOYSA-N 194.230 1.843 0 30 ADAC O=c1[nH]ccc(F)c1Cl 95761965 QOACSHGWUPOAQJ-UHFFFAOYSA-N 147.536 1.167 0 30 ADAC O=C(O)C1C[C@H]2C=C[C@H](C1)C2 100215020 MQFISUOMMHQFQR-BQBZGAKWSA-N 152.193 1.673 0 30 ADAC CCc1coc(Br)n1 230399314 SJMPARYLBJMBSD-UHFFFAOYSA-N 176.013 2.000 0 30 ADAC N[C@]1(C(=O)O)C[C@H]2C[C@@H]1[C@H]1CCC[C@H]12 251462504 UWCNBSOSTMTRND-KJFVXYAMSA-N 195.262 1.225 0 30 ADAC C[C@@H]1C[C@H]2CC[C@@H](C(=O)O)CN2C1 306483411 MTPXNKUZUJZCAS-IWSPIJDZSA-N 183.251 1.191 0 30 ADAC C[S@@](N)(=O)=Nc1ccccc1 404839242 MBVDFRPXBKGNPQ-NSHDSACASA-N 170.237 1.290 0 30 ADAC N[C@@H]1CCN(c2ncccc2Cl)C1 50244033 ZWHDLUCBDCSQQN-SSDOTTSWSA-N 197.669 1.272 0 30 ADAC Cn1nccc1[C@H]1CC[C@@H](N)C1 70636591 LQUZSGGAGZQYAP-JGVFFNPUSA-N 165.240 1.015 0 30 ADAC CCC[C@@H]1CCOCC1=O 76575506 LJXBBVNSGVTOFI-SSDOTTSWSA-N 142.198 1.392 0 30 ADAC O=C(O)c1cn2cc(Cl)ncc2n1 95760872 DSINKZRRAXGBAQ-UHFFFAOYSA-N 197.581 1.081 0 30 ADAC Cc1sc(Cl)nc1CO 95930447 HIUNEEFTYOHFQK-UHFFFAOYSA-N 163.629 1.597 0 30 ADAC OC[C@@]1(Cc2ccccc2)CCCN1 96300593 IOAYGUOBWFMGLB-LBPRGKRZSA-N 191.274 1.344 0 30 ADAC in-vitro CC1(C)[C@H]2CC[C@@]1(C(=O)O)[C@H](N)C2 103525921 ZZQGOSZYVHONLV-PJKMHFRUSA-N 183.251 1.225 0 30 ADAC COC(=O)C(C)(C)[C@H](N)C(C)C 104531654 GWEHCQAJGSVRGT-SSDOTTSWSA-N 173.256 1.169 0 30 ADAC CCOC(=O)c1coc2c1CNC2 110915796 ABVBQJDIBFKYLF-UHFFFAOYSA-N 181.191 1.060 0 30 ADAC CCC(=O)c1cc(C)on1 199546434 HTTOWFIYAYYAQD-UHFFFAOYSA-N 139.154 1.576 0 30 ADAC Nc1cc(F)c(N)c(Cl)c1 217991694 KJGVOIMOZRUCKF-UHFFFAOYSA-N 160.579 1.644 0 30 ADAC O[C@H]1[C@@H]2[C@@H]3C[C@H]1[C@H]1[C@H]3[C@@H]3C[C@@H]1C[C@@H]23 306630899 MYRCGMIJBGCNNW-CRABFQMZSA-N 176.259 1.515 0 30 ADAC C[C@@H]1O[C@H](C)[C@H](C(=O)O)[C@@H]1C 307750909 LSYSGNQGDADILK-XZBKPIIZSA-N 158.197 1.131 0 30 ADAC Nc1ccc2c(c1N)CCCC2 34128530 DMVSZSMGOKMTDP-UHFFFAOYSA-N 162.236 1.730 0 30 ADAC in-vitro C[C@H]1C[C@H]1c1cc(N)[nH]n1 34939702 PNHOYOOOPIXCBT-CRCLSJGQSA-N 137.186 1.115 0 30 ADAC in-vitro CCOC(=O)c1cc(C(C)=O)ccn1 38812002 LHZOLNKTOSTVQK-UHFFFAOYSA-N 193.202 1.461 0 30 ADAC in-vitro Cc1ccc2c(n1)CCNC2 39418917 WZQRYUYBDJIRBR-UHFFFAOYSA-N 148.209 1.036 0 30 ADAC CC(C)(C)[C@H]1CC(=O)CCO1 69850862 QXUVQKXIDSHNNN-MRVPVSSYSA-N 156.225 1.781 0 30 ADAC Cc1nc2c([nH]1)CCC[C@H]2N 82841146 MFILDUCKVNXUMJ-ZCFIWIBFSA-N 151.213 1.054 0 30 ADAC C[C@H]1OCC[C@H]1NCc1ccccc1 96033495 WYYROTROHMUABP-ZYHUDNBSSA-N 191.274 1.954 0 30 ADAC CC(=O)[C@H]1C(=O)[C@@H](C)CC(C)(C)C1=O 116556852 NZMPUCGPIWVSMA-XPUUQOCRSA-N 196.246 1.396 0 30 ADAC O=C1CO[C@H]1Cc1ccccc1 137697656 YCQKQLGMXZKXCG-JTQLQIEISA-N 162.188 1.197 0 30 ADAC C=Cc1ccccc1CCO 143347585 HGLRGLPUTGCWQB-UHFFFAOYSA-N 148.205 1.864 0 30 ADAC COC(=O)N1O[C@H]2C=C[C@H]1CC2 199439643 WHIPJYYEBOTHCD-BQBZGAKWSA-N 169.180 1.087 0 30 ADAC CO[C@@H]1C[C@H](C(=O)O)C12CCC2 306428093 LXKKDVLTBFMOAE-RNFRBKRXSA-N 170.208 1.276 0 30 ADAC CC(C)(CCO)C(F)(F)F 950757537 QXWRYXWCZNJREB-UHFFFAOYSA-N 156.147 1.957 0 30 ADAC CC(=O)N1c2ccccc2[C@H](C)[C@H]1O 32190066 BAWYFLDLXARYCT-WRWORJQWSA-N 191.230 1.475 0 30 ADAC CCOC(=O)[C@@H]1[C@@H](C(C)=O)[C@H]1C 39072661 XCNQVEKFJRXTMJ-NJUXHZRNSA-N 170.208 1.021 0 30 ADAC CCOC(=O)[C@@H](CC)C(=O)C(C)C 43502450 OQONSHOKYQHQLT-QMMMGPOBSA-N 186.251 1.801 0 30 ADAC in-vitro NNc1ccc2c(c1)OC(F)(F)O2 104539971 WXMDAOOESUBUNV-UHFFFAOYSA-N 188.133 1.294 0 30 ADAC Nc1ccc2c(c1)CC[C@@H](N)C2 104661090 HADYVCNHYFRQHO-SNVBAGLBSA-N 162.236 1.085 0 30 ADAC CN[C@H]1Cc2cccc(C)c2C1 107159651 NUADDXSBLCLQJE-JTQLQIEISA-N 161.248 1.682 0 30 ADAC CC[C@H]1CCC[C@]1(C)N 113480433 PMAAOXPIVQNQJC-YUMQZZPRSA-N 127.231 1.914 0 30 ADAC COC(=O)c1c(C)ccc(N)c1C 116593261 FLUHUDWSQQURAP-UHFFFAOYSA-N 179.219 1.672 0 30 ADAC O=C1CS[C@@H](C(F)(F)F)C1 196391571 SPDDPIMIZNZXDX-SCSAIBSYSA-N 170.155 1.623 0 30 ADAC CCOP(CN)OCC 196846025 HFQXYZNYWDVAQK-UHFFFAOYSA-N 151.146 1.288 0 30 ADAC CC(C)[C@]1(C(=O)O)CCCO1 213769679 LRHRMRVWPJQBNS-QMMMGPOBSA-N 158.197 1.276 0 30 ADAC [O-][n+]1ccccc1OC1CCCC1 307257261 IUEZWUYWMKZRKA-UHFFFAOYSA-N 179.219 1.641 0 30 ADAC OC1(CC[C@@H]2CO2)CCC1 642828660 JLIFATMNTJILJB-SSDOTTSWSA-N 142.198 1.080 0 30 ADAC CC1=N[C@@H](C)CC1 32252437 HJDUCMRBFKTGNO-YFKPBYRVSA-N 97.161 1.630 0 30 ADAC CCCC[C@H](O)[C@H]1CCC[C@@H]1O 38636359 JTZFISXWDUSGDL-UTLUCORTSA-N 172.268 1.699 0 30 ADAC Cc1noc([C@@H](O)c2ccccc2)n1 75769075 ASOQZCFXVZTJLT-VIFPVBQESA-N 190.202 1.460 0 30 ADAC in-vitro CN[C@@H](C)[C@@H]1Cc2ccccc21 83123098 BKEIRXMOPJIBGD-KWQFWETISA-N 161.248 1.934 0 30 ADAC Nc1ccc(C(=O)O)c(Cl)c1O 198690724 ZXSPVNKHPUXIPT-UHFFFAOYSA-N 187.582 1.326 0 30 ADAC COC(=O)[C@H]1CCC[C@H](C(C)(C)C)N1 950757405 ZIJLSAZUBWLKRL-RKDXNWHRSA-N 199.294 1.716 0 30 ADAC CC(=O)[C@@H]1Cc2ccccc21 2039977 HRBWEKNHUNICAM-JTQLQIEISA-N 146.189 1.915 0 30 ADAC in-vitro Cc1cnc2c(n1)[C@@H](C)CC2 33951624 BSJXUYSXMSRKHW-LURJTMIESA-N 148.209 1.835 0 30 ADAC CSCC(C)(C)O 38063918 YHWSHQASSGLLOA-UHFFFAOYSA-N 120.217 1.120 0 30 ADAC Cc1cn(C)c2ncccc12 39050359 VAJNGTYVVRDADQ-UHFFFAOYSA-N 146.193 1.882 0 30 ADAC CN1c2ccccc2C[C@H]1C(=O)O 39116401 AACXATMOEQTZJH-VIFPVBQESA-N 177.203 1.132 0 30 ADAC O=C1COc2cc(F)cc(F)c21 54931945 WFXCNBKZBYQYLP-UHFFFAOYSA-N 170.114 1.540 0 30 ADAC in-vitro N[C@@H](CO)c1ccc(F)cc1Cl 72197660 YYOIWLGZZGFMGF-QMMMGPOBSA-N 189.617 1.471 0 30 ADAC Cc1[nH]nc(C(F)F)c1N 88613747 ZZANPIHOSDZFKY-UHFFFAOYSA-N 147.128 1.238 0 30 ADAC Cc1cc(C)nc(CC(=O)O)c1 95764048 IQWFZPGUHUYVJI-UHFFFAOYSA-N 165.192 1.326 0 30 ADAC c1ccc(-c2cc3n(n2)CCNC3)cc1 96028953 NZEGJHAUPSTRJY-UHFFFAOYSA-N 199.257 1.653 0 30 ADAC Cn1cc([C@@H]2NCC2(C)C)cn1 225442650 ILBHCBYSCFDZRP-QMMMGPOBSA-N 165.240 1.091 0 30 ADAC CN1CCN([C@H]2C[C@@H]3C[C@@H]3C2)CC1 256002921 TUADJFYUDOMBMS-JGPRNRPPSA-N 180.295 1.032 0 30 ADAC COC(=O)c1ccc(C)c(C=O)c1C 498050256 SSFJOKUOIUWZNZ-UHFFFAOYSA-N 192.214 1.903 0 30 ADAC CN(C)c1cccc(N(C)C)c1C=O 694984021 CJAMRUDOKNVXKL-UHFFFAOYSA-N 192.262 1.631 0 30 ADAC O=C1O[C@H]2CC[C@@H]1CC2 2265340033 NVORRKXXHHFWDH-OLQVQODUSA-N 126.155 1.102 0 30 ADAC CCOC(=O)[C@H]1CC12CCC2 32181518 NMHNCGKWEZUMIX-SSDOTTSWSA-N 154.209 1.740 0 30 ADAC CC(=O)COC1CCCCC1 33607158 KCGWOYRFTUEYHC-UHFFFAOYSA-N 156.225 1.925 0 30 ADAC CN(CCCCO)Cc1ccccc1 35649661 GIHDZILODHAINX-UHFFFAOYSA-N 193.290 1.891 0 30 ADAC CC(=O)[C@]1(O)CC=C(C)CC1 39070087 LHHMWXJBVDAALF-VIFPVBQESA-N 154.209 1.437 0 30 ADAC COC(=O)c1[nH]c(C(C)(C)C)cc1N 39084218 FUFUSKSEUHCLQE-UHFFFAOYSA-N 196.250 1.681 0 30 ADAC Cc1ncsc1CCF 39134875 ZRWXVYNSPARWKQ-UHFFFAOYSA-N 145.202 1.964 0 30 ADAC COC(=O)CC[C@@H]1CCCC[C@H]1O 39220415 SKJIMYBTUMTICC-DTWKUNHWSA-N 186.251 1.491 0 30 ADAC c1nc2cnc3cocc3c2[nH]1 45820908 FVKPYYIBKYFDAK-UHFFFAOYSA-N 159.148 1.704 0 30 ADAC Cc1nc2n(c1CC(=O)O)CCCC2 49811333 RDWRNTIYGWMKGI-UHFFFAOYSA-N 194.234 1.155 0 30 ADAC O=C(O)[C@@H]1C[C@H]1c1ccoc1 63048095 AOPSVRGFHUKXTK-NKWVEPMBSA-N 152.149 1.468 0 30 ADAC O=C1CCOC[C@H]1c1ccccc1 66054959 MDQJKNSUIDXBFD-JTQLQIEISA-N 176.215 1.760 0 30 ADAC Cn1nccc1[C@@H]1CCCC(=O)C1 70737908 XVWKRIWRPGKOIL-MRVPVSSYSA-N 178.235 1.647 0 30 ADAC in-vitro O=C(O)[C@H]1CCCC[C@@H]1F 76577224 HMVYPUQYKYGDNE-WDSKDSINSA-N 146.161 1.599 0 30 ADAC COC(=O)[C@H](CN)C1CCCCCC1 80654550 RVWZYZQVGVNNIT-SNVBAGLBSA-N 199.294 1.705 0 30 ADAC C[C@H](CO)Cc1ccc(F)cc1 84141742 NQMVLEBAJBXAOI-QMMMGPOBSA-N 168.211 1.997 0 30 ADAC in-vitro O=Cc1nscc1Br 84239120 RPYFJDIQHJSSRU-UHFFFAOYSA-N 192.037 1.718 0 30 ADAC OC[C@@H]1CCNc2cc(F)ccc21 84767795 GXRLAXOTOHSNQU-ZETCQYMHSA-N 181.210 1.717 0 30 ADAC FC(F)CNC[C@@H]1CCC=CO1 95883672 MFTQTZREHFMMFE-ZETCQYMHSA-N 177.194 1.534 0 30 ADAC in-vitro O=C1N[C@]23C=CC=C[C@@]2(CCC3)O1 100247089 FXTJAIOBWZILFW-UWVGGRQHSA-N 177.203 1.514 0 30 ADAC CC[C@@]1(C)OC(=O)[C@@H]1C(C)C 205065400 QIRPYKMXZBGCFD-IONNQARKSA-N 156.225 1.984 0 30 ADAC CCOC(=O)c1cc2cnccn2c1 260284274 BYOCOTJILAMWDL-UHFFFAOYSA-N 190.202 1.511 0 30 ADAC NC(=O)N1[C@H]2CC[C@H]1CC(F)(F)C2 1331846575 QXHUOPDQJNSTLJ-WDSKDSINSA-N 190.193 1.327 0 30 ADAC N[C@]12C[C@H]1CCC2(F)F 2265385508 CXLPLWZDWCILKM-RFZPGFLSSA-N 133.141 1.133 0 30 ADAC CC(C)CC(=O)CC(C)(C)O 17409225 DBAVLLPPTGKXNM-UHFFFAOYSA-N 158.241 1.763 0 30 ADAC N[C@H]1C=CCCCC1 34080624 YSGNYFVGROSKQC-ZETCQYMHSA-N 111.188 1.444 0 30 ADAC CC1=N[C@H]2CCC[C@H]2N=C1C 39113421 UEXCOFAQSFOTPJ-DTORHVGOSA-N 150.225 1.843 0 30 ADAC FCCNCc1ccccc1 59236340 QEDZNQOBLQGNBX-UHFFFAOYSA-N 153.200 1.746 0 30 ADAC C[C@H]1Cc2[nH]cnc2[C@H](C)N1 82407945 IILAXZULSWKXQZ-WDSKDSINSA-N 151.213 1.005 0 30 ADAC CC(C)c1ccncc1N 82413774 OJHNYMRENKHHMZ-UHFFFAOYSA-N 136.198 1.787 0 30 ADAC COc1c(Cl)cc[nH]c1=O 88613769 PRLWTHUQMQRECI-UHFFFAOYSA-N 159.572 1.037 0 30 ADAC Nc1nc2ccccc2n1C(=O)O 95923086 ZNKNIYSTYQQBLR-UHFFFAOYSA-N 177.163 1.145 0 30 ADAC CN1CC[C@@H](CO)[C@H]1c1ccccc1 102132476 FVFQEFPFNMSBAB-NWDGAFQWSA-N 191.274 1.672 0 30 ADAC CO[C@@]1(C(=O)O)CC[C@H](C)C1 148536655 XXYKHGCPDCOUPT-XPUUQOCRSA-N 158.197 1.276 0 30 ADAC COC(=O)[C@]1(C)CC[C@H](N)C1(C)C 238800156 WPSNMNXORRQYPL-XVKPBYJWSA-N 185.267 1.313 0 30 ADAC O=C(O)[C@H]1CC[C@@H](C2CC2)C1 258539278 OIRDPYBJZUMZTQ-SFYZADRCSA-N 154.209 1.897 0 30 ADAC C[S@@](=N)(=O)c1ccccc1CN 306342719 HTYCUTMQDBIENG-GFCCVEGCSA-N 184.264 1.181 0 30 ADAC CCn1cc2ncc(C(=O)O)cc2n1 685949585 UMOMWQWZLZLVTA-UHFFFAOYSA-N 191.190 1.149 0 30 ADAC NCCc1c[nH]c2cccc(O)c12 2034700 FKIRTWDHOWAQGX-UHFFFAOYSA-N 176.219 1.375 0 30 ADAC in-vitro CCN[C@@H](C)Cc1ccc(O)cc1 5853323 UKAILBXLEBDNCN-VIFPVBQESA-N 179.263 1.933 0 30 ADAC Cc1noc(Cl)c1C 34070547 WSOOOLAXSNYIRU-UHFFFAOYSA-N 131.562 1.945 0 30 ADAC in-vitro CC[C@H]1CO[C@H](CC)CN1 36986231 ZJXYOGYQMICNSB-JGVFFNPUSA-N 143.230 1.163 0 30 ADAC C[C@H]1C=Nc2nccn2C1 39078181 PLVHXJWLJJKZAG-LURJTMIESA-N 135.170 1.235 0 30 ADAC N[C@@H]1CCC=CCCC1 59661742 UXMYYKFEKRUJDZ-MRVPVSSYSA-N 125.215 1.834 0 30 ADAC Cn1c(Cl)nnc1C(C)(C)C 71052658 XWNGBTOVHHLKFM-UHFFFAOYSA-N 173.647 1.766 0 30 ADAC CN1CCC([C@H]2CCCNC2)CC1 82394972 OYTJFVIMWJVEHO-NSHDSACASA-N 182.311 1.328 0 30 ADAC CCOc1ccc(C)nc1C(=O)O 83822497 XUYJQZIULVDUOP-UHFFFAOYSA-N 181.191 1.487 0 30 ADAC in-vitro O=C(O)c1ccc(NC2COC2)cc1 87596699 KATYASUPDTZLJK-UHFFFAOYSA-N 193.202 1.196 0 30 ADAC CC1(C)[C@H]2CC[C@H](O)[C@H]1C2 105344850 DEDZBEBBIUTZAJ-RNJXMRFFSA-N 140.226 1.803 0 30 ADAC CC(C)N[C@H]1CCO[C@H]1C 132931517 ASZBQYJPHFHPHR-YUMQZZPRSA-N 143.230 1.162 0 30 ADAC CC(C)[C@@H]1CC(=O)CO1 140296649 KZSGEGRJWKIRMC-ZETCQYMHSA-N 128.171 1.000 0 30 ADAC O=C1CCc2c(Cl)ccnc2N1 141535866 FLVDHGPUIZYARJ-UHFFFAOYSA-N 182.610 1.620 0 30 ADAC COC(=O)[C@H]1CCC[C@H](N)CC1 215471237 NBWDADGCWZGJAF-YUMQZZPRSA-N 171.240 1.067 0 30 ADAC O=C(O)C1CCC2(CC1)N=N2 238687778 PYHDUXONODREIA-UHFFFAOYSA-N 154.169 1.423 0 30 ADAC NCC[C@@H]1C[C@H]1C(F)(F)F 307159448 CIEWSUANLDCERD-RFZPGFLSSA-N 153.147 1.534 0 30 ADAC CC(=O)[C@H]1Cc2ccccc21 2039976 HRBWEKNHUNICAM-SNVBAGLBSA-N 146.189 1.915 0 30 ADAC in-vitro CCNC1CC(C)(C)NC(C)(C)C1 20143404 IKXJYEHCFHVITH-UHFFFAOYSA-N 184.327 1.905 0 30 ADAC O=C1Cc2cc(S)ccc2N1 21953480 LHKRRKGHLHHDGS-UHFFFAOYSA-N 165.217 1.470 0 30 ADAC C1CCC([C@@H]2CCN2)CC1 23890825 ZJCADVWPGSPQGU-VIFPVBQESA-N 139.242 1.929 0 30 ADAC NC1([C@H](O)c2ccccc2)CC1 39136024 GKCYNKHFSOBSCC-SECBINFHSA-N 163.220 1.211 0 30 ADAC CCc1ccnc(CN)c1 82410855 FJHHDCQDDZONBY-UHFFFAOYSA-N 136.198 1.103 0 30 ADAC in-vitro C[C@@H](CO)[C@H]1CCCCO1 213705805 IDPHCOUJGUYMCZ-JGVFFNPUSA-N 144.214 1.184 0 30 ADAC N[C@@H]1CCC[C@H]1C(F)F 219165214 ZGQZMTJVYUKTMV-RFZPGFLSSA-N 135.157 1.379 0 30 ADAC O=CO[C@@H]1C=C[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 256979586 DNJXQUGTFJIYHQ-MFDAYCCISA-N 178.231 1.760 0 30 ADAC C[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)O 575568414 DSTDHBHQZMEDCT-XZBKPIIZSA-N 140.182 1.363 0 30 ADAC in-vitro CNC1=NC(C)(C)C[C@@H](C)O1 3603472 TTZXDWROXUTTDX-ZCFIWIBFSA-N 156.229 1.149 0 30 ADAC C[C@@H]1[C@@H](C(=O)O)[C@@H]1C1CC1 23841096 AIEKCBPJFJEROH-JSKYLQRQSA-N 140.182 1.363 0 30 ADAC CC1(C)CC(C)(C)N1C=O 32228907 MLBIWOWUEMPWST-UHFFFAOYSA-N 141.214 1.406 0 30 ADAC CCC=C1CCNCC1 34413003 PXPZKELQDWNHDW-UHFFFAOYSA-N 125.215 1.706 0 30 ADAC C[C@H](CO)c1ccccn1 34549832 OXZXELXVPQSDGR-SSDOTTSWSA-N 137.182 1.177 0 30 ADAC in-vitro C[C@@H](CO)OC(C)(C)C 36419636 GIWJLGYZXWVBDL-LURJTMIESA-N 132.203 1.182 0 30 ADAC in-vitro C=C1C=CC=C1 64625039 PGTKVMVZBBZCKQ-UHFFFAOYSA-N 78.114 1.669 0 30 ADAC in-vitro Cc1ccc([C@@H](O)CN)cc1F 82503302 CRXVAJLVRGFELS-VIFPVBQESA-N 169.199 1.126 0 30 ADAC CC1(C)CNC[C@H](C(F)(F)F)O1 83459807 UJMIFBJIOQFGBT-RXMQYKEDSA-N 183.173 1.316 0 30 ADAC in-vitro O=C1CC[C@H]2SCCS[C@@H]12 90225675 RTWLIAGBLSHCBR-RQJHMYQMSA-N 174.290 1.567 0 30 ADAC in-vitro CCC[C@@H](C(C)=O)[C@@H](O)CC 139138615 NVGTWDAPVVDCRI-IUCAKERBSA-N 158.241 1.763 0 30 ADAC C[C@H](CO)[C@H]1CCCCO1 213705864 IDPHCOUJGUYMCZ-HTQZYQBOSA-N 144.214 1.184 0 30 ADAC Nc1ccc2c(Cl)ccnc2n1 231494031 JQIRJYGWXXUSOE-UHFFFAOYSA-N 179.610 1.865 0 30 ADAC CC1(C(=O)O)CC2(CC2)C1 584879957 MJZHXLHJKQJUCY-UHFFFAOYSA-N 140.182 1.651 0 30 ADAC in-vitro NC(=O)c1ccccc1OCC1CC1 83320 YGSJZZHYXOPQFQ-UHFFFAOYSA-N 191.230 1.574 0 30 ADAC Cc1cc(OCCN(C)C)nc(C)n1 1842017 OQOIWCFPTAPKHF-UHFFFAOYSA-N 195.266 1.034 0 30 ADAC COC(=O)c1scc(C)c1N(C)C 2577563 VEDIRDQIUOAYRP-UHFFFAOYSA-N 199.275 1.909 0 30 ADAC C[P@]1(=O)C=CCC1 5764895 IUUONVQOMMQAEH-ZETCQYMHSA-N 116.100 1.897 0 30 ADAC OC[C@@H]1CCC(c2ccccc2)=NO1 21997991 IOWVERTXXZRALE-JTQLQIEISA-N 191.230 1.562 0 30 ADAC COC(=O)C1C=CCCC=C1 39087745 PDZKJEVTXJQMTN-UHFFFAOYSA-N 152.193 1.682 0 30 ADAC CC(C)OC(=O)[C@H]1CCn2cccc21 39291847 HZKXABCPABDVLS-VIFPVBQESA-N 193.246 1.927 0 30 ADAC CC(C)(C)OC[C@H]1CCCNC1 43471929 APVWRNFIWIUWSZ-VIFPVBQESA-N 171.284 1.801 0 30 ADAC CNC[C@@H](OC)C1CCCC1 107158979 WNNNJVLVTFFTDF-SECBINFHSA-N 157.257 1.411 0 30 ADAC C[C@H]1CCC[C@@H](C(=O)OC(C)(C)C)N1 140562379 QFMGSKFYXCMEEY-IUCAKERBSA-N 199.294 1.859 0 30 ADAC COC(=O)N1C(C)=C[C@H]2C=C[C@]21C 223551384 ZMXGWQBCKVRUAC-PSASIEDQSA-N 179.219 1.917 0 30 ADAC CCCOc1nccnc1F 402636335 CLGNJXZXGJJPDD-UHFFFAOYSA-N 156.160 1.405 0 30 ADAC in-vitro CC1(C)CCc2[nH]nc(CO)c2C1 675052013 RNTDHBBUGQZMGB-UHFFFAOYSA-N 180.251 1.417 0 30 ADAC NC[C@@]1(C(F)(F)F)CCCS1 2265385776 SVQRGODYTGMJCZ-RXMQYKEDSA-N 185.214 1.773 0 30 ADAC Cc1c(O)cc2ccccn2c1=O 3957941 WEUKZGJVRMOHOK-UHFFFAOYSA-N 175.187 1.314 0 30 ADAC CCC[C@@H](C(=O)CC)C(=O)OCC 5837452 HCXSKCDZELJTAM-QMMMGPOBSA-N 186.251 1.945 0 30 ADAC CC(C)(C)Oc1ccc(N)cn1 20507045 HRLHJWKMOMDDND-UHFFFAOYSA-N 166.224 1.841 0 30 ADAC COc1ccc2c(c1)CC(=S)N2 21990032 TVOLWPKLORCABU-UHFFFAOYSA-N 179.244 1.991 0 30 ADAC N[C@H]1CCc2nc3c(n2C1)CCCC3 70626515 NZYXMKZZJQFJTJ-QMMMGPOBSA-N 191.278 1.035 0 30 ADAC in-vitro Cc1cc(C=O)c(C)cn1 81914888 LJLMUUHZXOXCPD-UHFFFAOYSA-N 135.166 1.511 0 30 ADAC CC(C)C[C@H]1CCN1 84178783 DIHCBVQNXFTSMN-SSDOTTSWSA-N 113.204 1.394 0 30 ADAC OC1(c2ccccn2)CCC1 84328085 KMJZWCDFXHFBQD-UHFFFAOYSA-N 149.193 1.453 0 30 ADAC Cc1sc(Cl)nc1C(N)=O 95930440 RHRDIJDSHICHNC-UHFFFAOYSA-N 176.628 1.204 0 30 ADAC CNc1ccc(OC)c(C(=O)OC)c1 95936180 DEZPZIGIDLTERV-UHFFFAOYSA-N 195.218 1.524 0 30 ADAC CCOC(=O)Cc1ccnc(OC)c1 97053678 LYURBJRKWAWIDB-UHFFFAOYSA-N 195.218 1.196 0 30 ADAC in-vitro C=Cc1nccc(C(=O)OC)c1F 140172223 XMVFQPJOJINSAY-UHFFFAOYSA-N 181.166 1.650 0 30 ADAC OCC[C@H]1NCc2ccccc21 147484360 QRODAZJXMKMZER-SNVBAGLBSA-N 163.220 1.213 0 30 ADAC C[C@]1(C(=O)O)COc2ccccc21 212746147 KATGHGQTWIDEHA-JTQLQIEISA-N 178.187 1.421 0 30 ADAC CC[C@@](C)(Cl)CN 225840159 JFZWZQIHOOAZLU-RXMQYKEDSA-N 121.611 1.353 0 30 ADAC C[C@@]1(Br)C[C@@H]1C(=O)O 238472377 NYZUJAVLSSPOKR-NQXXGFSBSA-N 179.013 1.245 0 30 ADAC Clc1cnc(C2=CCNCC2)nc1 707906345 OMMTUJBJMIXVJJ-UHFFFAOYSA-N 195.653 1.507 0 30 ADAC F[C@H]1CNCc2ccccc2C1 1433196 XVQUOOXMNLIXQB-SNVBAGLBSA-N 165.211 1.670 0 30 ADAC CC(C)OC(=O)CCCF 2000300 FKRKAHYJNPEEPP-UHFFFAOYSA-N 148.177 1.688 0 30 ADAC c1ccc([C@@H]2COCO2)cc1 2004451 OVKDCYKVNYLEHK-VIFPVBQESA-N 150.177 1.732 0 30 ADAC CC(=O)CCO[C@@H]1CCCCO1 8689786 DOWUFEFCJOTYEL-SECBINFHSA-N 172.224 1.509 0 30 ADAC in-vitro Cc1c(N)cccc1N(C)C 38292468 QYPPUFQYPQBDPR-UHFFFAOYSA-N 150.225 1.643 0 30 ADAC in-vitro C=C=C[C@@H](C)C(C)=O 39066970 YKDYYUZONCSZPE-ZCFIWIBFSA-N 110.156 1.553 0 30 ADAC Nc1cc([C@@H]2CCOC2)ccn1 44121969 XHRJSTHWGCCOOE-MRVPVSSYSA-N 164.208 1.168 0 30 ADAC Clc1nccc2ncncc12 73738991 OTHUFSVOMPTEOK-UHFFFAOYSA-N 165.583 1.678 0 30 ADAC COC(=O)C[C@](C)(N)c1ccccc1 86851622 GCSLBFMKJPBNFV-NSHDSACASA-N 193.246 1.424 0 30 ADAC in-vitro CC(C)(CO)COC1CCCC1 88100014 SGDYLWJGSGIXAE-UHFFFAOYSA-N 172.268 1.964 0 30 ADAC OCC12CC3C[C@H]1[C@H]2C3 95099132 QOUXKANNLNETSX-XSHWGTKXSA-N 124.183 1.025 0 30 ADAC biogenic,in-vitro O=C1CCc2nc(Cl)ncc2C1 95642233 WTTFRNDQUFBVHG-UHFFFAOYSA-N 182.610 1.188 0 30 ADAC COC(=O)C[C@H]1CC[C@H](O)CC1 100454918 FUDUBAPFCNGJJM-OCAPTIKFSA-N 172.224 1.101 0 30 ADAC O=C1OC[C@H]2C[C@H]1[C@H]1CCC[C@@H]21 103831779 JUANJZAFSKJFAL-XGEHTFHBSA-N 166.220 1.596 0 30 ADAC CO[C@H]1CCCC[C@@H](C(=O)O)C1 107301671 DNVHINXMNIGPCU-SFYZADRCSA-N 172.224 1.666 0 30 ADAC C#CC(C)(C)SC 149467576 OMOHZWWWFOHLRM-UHFFFAOYSA-N 114.213 1.761 0 30 ADAC C[C@H]1CCc2cccc3c2N1C(=O)C3 150308965 NMHATAMEOXJEDB-QMMMGPOBSA-N 187.242 1.910 0 30 ADAC C[C@@H](CO)[C@@H]1CCCCO1 213705668 IDPHCOUJGUYMCZ-YUMQZZPRSA-N 144.214 1.184 0 30 ADAC C=C1NC(=O)c2ccc(OC)cc21 238365832 XTYMPYBTUQBWHE-UHFFFAOYSA-N 175.187 1.409 0 30 ADAC CCC[C@H]1CCO1 1724633 KJPUWZVESPGSAG-LURJTMIESA-N 100.161 1.575 0 30 ADAC COc1ccc(CN(C)N=O)cc1 5699127 PBYJHBYYEJFZIL-UHFFFAOYSA-N 180.207 1.808 0 30 ADAC CN(C)C[C@H](N)c1ccc(F)cc1 19821252 DCPXWPIELFCMFQ-JTQLQIEISA-N 182.242 1.387 0 30 ADAC NCC(F)(F)c1cccnc1 35570144 OUFOVXWJIAOAHT-UHFFFAOYSA-N 158.151 1.132 0 30 ADAC in-vitro CCCN(C)C1CCNCC1 37098535 XWFPVKLYWVTYAS-UHFFFAOYSA-N 156.273 1.080 0 30 ADAC CCCC(CCC)N1CCNCC1 38086610 GAMSMPMYIARKIG-UHFFFAOYSA-N 184.327 1.860 0 30 ADAC OCc1scnc1Cl 38972953 WDLVJAZZCVERQM-UHFFFAOYSA-N 149.602 1.289 0 30 ADAC in-vitro Cc1nc2ncnc(C)c2nc1C 39113953 XJHBSEZWBNQNDN-UHFFFAOYSA-N 174.207 1.345 0 30 ADAC Nc1cccc([C@H]2CCOC2)c1 72193167 OJUSSNPWOSCGKM-VIFPVBQESA-N 163.220 1.773 0 30 ADAC C[C@H](N)c1ccc([S@@](C)=O)cc1 83255474 HXQQCOSSICGIMN-MADCSZMMSA-N 183.276 1.444 0 30 ADAC C[C@H](N)Cc1c[nH]c2ncccc12 83823883 NZVKOSYLRIIBLK-ZETCQYMHSA-N 175.235 1.453 0 30 ADAC C[C@H]1CC(CN)C[C@H](C)O1 107397029 PXKYQRMDUIMEAZ-BQBZGAKWSA-N 143.230 1.149 0 30 ADAC in-vitro NC[C@H]1CC[C@](O)(C(F)(F)F)C1 107460247 CABSTXAWASUBNA-NTSWFWBYSA-N 183.173 1.039 0 30 ADAC COc1ccc2c(c1)C(CCN)=CC2 108300349 MOYBTOYTRHPHMD-UHFFFAOYSA-N 189.258 1.984 0 30 ADAC CO[B-](Cl)(Cl)Cl 223471053 SQMSERIDZDOUCP-UHFFFAOYSA-N 148.205 1.785 0 30 ADAC Fc1cccc2cncn12 238554945 OHPBASBTUXTDBO-UHFFFAOYSA-N 136.129 1.473 0 30 ADAC O=CC=NNc1ccccc1 254393913 YJOTYSZYWLJWBH-UHFFFAOYSA-N 148.165 1.283 0 30 ADAC C1CC2(CCN1)CC(C1CC1)=NO2 257912937 QOSOXEPLUUWYKZ-UHFFFAOYSA-N 180.251 1.295 0 30 ADAC C[C@]1(CC(=O)O)C[C@H]1F 328579617 RMDVXDZPYNTAPL-INEUFUBQSA-N 132.134 1.209 0 30 ADAC CCN(CC)S(=O)N(CC)CC 5848668 BVVRZSKVUVJJAJ-UHFFFAOYSA-N 192.328 1.249 0 30 ADAC C[C@@H](COc1ccc(F)nc1)N(C)C 13819631 ZUPPRERYFMPIHR-QMMMGPOBSA-N 198.241 1.550 0 30 ADAC NOCCCOc1ccccc1 19727819 NTPURQWACGYLAO-UHFFFAOYSA-N 167.208 1.346 0 30 ADAC CC1(C)CCC(=N)N1 33806572 CLKGGDYPNPRDSK-UHFFFAOYSA-N 112.176 1.126 0 30 ADAC C[C@@H](N)Cc1nc2ccccc2[nH]1 37436771 KYHAXGWCKRIWRF-SSDOTTSWSA-N 175.235 1.453 0 30 ADAC O=C=C=C1C(F)=C=C=C1F 39049313 OGNSXPMFAJRJPZ-UHFFFAOYSA-N 138.072 1.374 0 30 ADAC CC(=O)[C@H](C)C1CC1 39067140 PQNJFTBDGGXZHE-YFKPBYRVSA-N 112.172 1.622 0 30 ADAC Cc1n[nH]c(Cl)c1C 85018740 LAZQLGPTPYSRAC-UHFFFAOYSA-N 130.578 1.680 0 30 ADAC in-vitro CO[C@H](C)[C@@H](N)Cc1cccc(C)c1 86575892 IUBWMXKCKORRKT-PWSUYJOCSA-N 193.290 1.900 0 30 ADAC CN[C@H]1C[C@@H]2C[C@@H]2C1 250698768 CEZIHBBMICNRJI-KVSKUHBBSA-N 111.188 1.004 0 30 ADAC C[C@@H](CO)C(C)(F)F 307419747 LYCROCVBYVMABV-BYPYZUCNSA-N 124.130 1.270 0 30 ADAC CC1(C)CC[C@H](F)[C@@H]1O 958718578 QRGNCPPWBPTECX-WDSKDSINSA-N 132.178 1.505 0 30 ADAC Cc1coc(C)c1 5362481 AABTWRKUKUPMJG-UHFFFAOYSA-N 96.129 1.896 0 30 ADAC endogenous,in-man CC(=O)N[C@@H](C)[C@H](O)c1ccccc1 6021141 QLTTYYZHUUIFMR-KWQFWETISA-N 193.246 1.245 0 30 ADAC N[C@H]1CCN(c2ccccc2F)C1 33426878 AYYDBSMIDLAYJS-QMMMGPOBSA-N 180.226 1.363 0 30 ADAC in-vitro CCC(CC)N(C)CCC(=O)OC 36789379 BIPIORYCMGBKEB-UHFFFAOYSA-N 187.283 1.670 0 30 ADAC Oc1cc(=S)cc[nH]1 39116692 WLHGWRDIQABYLV-UHFFFAOYSA-N 127.168 1.450 0 30 ADAC CCn1nc(C)c(O)c1C 83893161 SRCOMEHNHCWSEN-UHFFFAOYSA-N 140.186 1.225 0 30 ADAC CC(C)(F)C1CCNCC1 107116655 WLVPGJAJFXSDAZ-UHFFFAOYSA-N 145.221 1.734 0 30 ADAC O=C1CO[C@@H]1Cc1ccccc1 137697574 YCQKQLGMXZKXCG-SNVBAGLBSA-N 162.188 1.197 0 30 ADAC Cc1nc([C@H](C)O)co1 238850633 CFJNJCCRNSRJBE-BYPYZUCNSA-N 127.143 1.036 0 30 ADAC in-vitro CCN1C[C@@H]2CCCC[C@H]2[C@H]1CN 256014785 YYSSMFOAHVIONA-HBNTYKKESA-N 182.311 1.456 0 30 ADAC C[C@@H]1CC[C@@H]2[C@H](C1)N1CCN2CC1 256426299 JWAPEQMZRFCXDF-MXWKQRLJSA-N 180.295 1.175 0 30 ADAC CC(C)(N)C(C)(C)F 257684780 OTQPIXULJWUFDL-UHFFFAOYSA-N 119.183 1.472 0 30 ADAC NC(=O)c1ccccc1OC1CCC1 119849 ISQNVVMXBYPNCP-UHFFFAOYSA-N 191.230 1.717 0 30 ADAC N[C@H](C1CC1)[C@@H]1CCCOC1 17764429 XPQMXYVACLNHHG-RKDXNWHRSA-N 155.241 1.150 0 30 ADAC C[C@@H](O)c1cscn1 34122626 DYKKXJKGYIHJGV-SCSAIBSYSA-N 129.184 1.196 0 30 ADAC in-vitro C[C@@]1(C(=O)O)C[C@@]1(F)Cl 34348298 SNBFEECZTLYGBU-WHFBIAKZSA-N 152.552 1.386 0 30 ADAC in-vitro O=Cc1ccc2c(C=O)c[nH]c2c1 35635698 MHMFLYFGFZTCGJ-UHFFFAOYSA-N 173.171 1.793 0 30 ADAC Cc1ccc2nnccc2c1 40434036 CJNZAPGGKOQHQV-UHFFFAOYSA-N 144.177 1.938 0 30 ADAC NCc1cc(C2CC2)no1 69970222 WTPVWXOQEPACFL-UHFFFAOYSA-N 138.170 1.011 0 30 ADAC C[C@@H](N)[C@@H]1Cc2ccccc21 78724723 DPONYGSKPPXYQJ-XCBNKYQSSA-N 147.221 1.674 0 30 ADAC in-vitro CC(=O)[C@@H]1COc2ccccc2C1 83798477 UYKNUEWTYCVFRX-JTQLQIEISA-N 176.215 1.827 0 30 ADAC CC(=O)c1ncc(Cl)cc1O 95763759 MSDUZJFEKUBWGB-UHFFFAOYSA-N 171.583 1.643 0 30 ADAC C1=CCSOC=C1 96330906 UGJWJWTYLWRXFE-UHFFFAOYSA-N 114.169 1.735 0 30 ADAC CC1(C)CSC(=O)N1 203933293 OAYZWCYNFPIDNL-UHFFFAOYSA-N 131.200 1.221 0 30 ADAC NCC1(CCCO)CCCC1 307720678 UUYBJYFQCPCRPU-UHFFFAOYSA-N 157.257 1.278 0 30 ADAC CC(C)(C)n1cc([S@](=O)O)cn1 950697799 VWGIXMXHPBTSEB-UHFFFAOYSA-N 188.252 1.219 0 30 ADAC OCC1CC2(CCCCO2)C1 2265385283 BPUWRLIECBJNJH-UHFFFAOYSA-N 156.225 1.328 0 30 ADAC Cc1ccc(S)c(C(=O)O)c1 34581913 HIOOFBBNJCVVJZ-UHFFFAOYSA-N 168.217 1.982 0 30 ADAC CCc1csc(C(C)=O)n1 39070105 BBYPDHMUWHQEAO-UHFFFAOYSA-N 155.222 1.908 0 30 ADAC Cc1ccc([S@@](=O)CCN)cc1 40954706 WNWWWTAJIGRYEU-GFCCVEGCSA-N 183.276 1.061 0 30 ADAC OCC1(O)CCCCCC1 95533095 MLWQSNXVTYZRLJ-UHFFFAOYSA-N 144.214 1.064 0 30 ADAC Cc1c(CCN)ccnc1F 95768446 DIHBXNIELDPTGK-UHFFFAOYSA-N 154.188 1.030 0 30 ADAC O=C1Nc2c(Cl)cccc2[C@@H]1O 101164795 ZBVPMTYXTHDWJC-ZETCQYMHSA-N 183.594 1.326 0 30 ADAC CCC(=O)CCN1CCCCC1 114626822 GRFNSRAUMQHCMG-UHFFFAOYSA-N 169.268 1.842 0 30 ADAC OC[C@]12CCCC[C@H]1C2 137052254 PCJSMYIXEWHDDF-JGVFFNPUSA-N 126.199 1.559 0 30 ADAC COC(=O)[C@@H]1CC2(CCCCC2)CN1 148746820 QWONXIIVGPVHQD-VIFPVBQESA-N 197.278 1.472 0 30 ADAC COC(=O)N1C=C(C)[C@H]2C=C[C@@H]21 195762841 QERRWDKLKOCOJQ-SFYZADRCSA-N 165.192 1.527 0 30 ADAC Cn1cc([C@H]2CSCCCN2)cn1 642882272 NPQPWFIXSSJMCP-SECBINFHSA-N 197.307 1.188 0 30 ADAC O[C@H]1CCc2c(F)cccc21 19727088 ORUNCRYHQOWNDO-VIFPVBQESA-N 152.168 1.805 0 30 ADAC in-vitro Cc1nc(-c2ccccc2N)no1 32627776 KCDMJJDPKJKBMS-UHFFFAOYSA-N 175.191 1.627 0 30 ADAC CC(=O)N[C@H]1CCc2cccnc2C1 34016995 REZAVWOBIDORRL-JTQLQIEISA-N 190.246 1.075 0 30 ADAC Cc1ccc(O)c(CCN)c1 39059319 ANYGFEHWKJHBNP-UHFFFAOYSA-N 151.209 1.202 0 30 ADAC CCCC1=NC[C@@H](C(C)=O)O1 39070146 IGDSEIGXLBZNJD-ZETCQYMHSA-N 155.197 1.173 0 30 ADAC NCCC[C@@H]1CCCC12OCCO2 39112016 DZILJYMULWZSAR-VIFPVBQESA-N 185.267 1.269 0 30 ADAC Nc1cc(S)cc2nc[nH]c12 45821064 YPJLNRCCKMPTQL-UHFFFAOYSA-N 165.221 1.434 0 30 ADAC O[C@H](CF)c1ccc(F)cc1 95636956 NFVFMQCVLZOZOH-MRVPVSSYSA-N 158.147 1.829 0 30 ADAC CCC(=O)CCC(C)(C)O 3581249 FGPMBONEKHYAHO-UHFFFAOYSA-N 144.214 1.517 0 30 ADAC in-vivo Cc1nccn1Cc1ccc(O)cc1 5116503 UZZIPISDNVKJAG-UHFFFAOYSA-N 188.230 1.945 0 30 ADAC CC1(C)C[C@@H]1CCC(=O)O 13541918 JPXNJPGDQKWXFP-LURJTMIESA-N 142.198 1.897 0 30 ADAC C[C@H](N)CCOCc1ccccc1 34049725 NCVXGQWWOPIONP-JTQLQIEISA-N 179.263 1.941 0 30 ADAC in-vitro O=C1c2ccccc2C[C@@H]1F 37637113 UUDYBRGMAFZKMY-QMMMGPOBSA-N 150.152 1.764 0 30 ADAC in-vitro [O-][N+]1=C2CCC[C@H]2CCCC1 39111588 XDXMDWITKDYIOC-MRVPVSSYSA-N 153.225 1.922 0 30 ADAC CNc1cnnc2cccnc12 39117957 HHIKVMDZWCJVQC-UHFFFAOYSA-N 160.180 1.067 0 30 ADAC O=Cc1c[nH]c2ccc(C(=O)O)nc12 44712892 CXELYIWRQFSJJY-UHFFFAOYSA-N 190.158 1.074 0 30 ADAC in-vitro CC(C)c1ncc(CN)cn1 48329467 JNKBUCYGSZEIMB-UHFFFAOYSA-N 151.213 1.059 0 30 ADAC CNCCc1c[nH]c2cccnc12 83272338 HJEILIACIIDBRS-UHFFFAOYSA-N 175.235 1.325 0 30 ADAC Oc1nc(Cl)cc2[nH]cnc12 89203248 HIEGVVVCZYVIBQ-UHFFFAOYSA-N 169.571 1.317 0 30 ADAC CCC(=O)[C@@H]1CCCC[C@H]1C(=O)O 148449268 SYPZNRMJHWDYQA-HTQZYQBOSA-N 184.235 1.857 0 30 ADAC NCc1csc(C(F)F)n1 213855801 RKHHUFQXXRGEQQ-UHFFFAOYSA-N 164.180 1.539 0 30 ADAC OC[C@H]1CCC2(CCCC2)CN1 238670474 ALGUSOYPSGMARJ-SECBINFHSA-N 169.268 1.291 0 30 ADAC Nc1cc(F)nc(O)c1Cl 238689037 AJMAJQYAHHTIDR-UHFFFAOYSA-N 162.551 1.162 0 30 ADAC CC(C)(C)c1nc(CO)cs1 20216483 CRHNCEYQZMSPQA-UHFFFAOYSA-N 171.265 1.933 0 30 ADAC in-vitro CN(C)c1nccc2[nH]cnc12 29221267 WTSNCNMSQHZHLS-UHFFFAOYSA-N 162.196 1.024 0 30 ADAC Nc1ccc2c(N)ccnc2c1 34325150 TWLGPWZTMALXOR-UHFFFAOYSA-N 159.192 1.399 0 30 ADAC CC[C@@]1(C)CNC[C@@](C)(CC)N1 39113821 ZUPOYVQBLQLNMI-AOOOYVTPSA-N 170.300 1.517 0 30 ADAC CCC(=O)C(F)(F)C(F)F 39125623 GSJBJEHAZPULQT-UHFFFAOYSA-N 158.094 1.866 0 30 ADAC Cc1ccc(C2=N[C@H](C)C(=O)O2)cc1 39139924 ASUAKGFZNSFOKP-MRVPVSSYSA-N 189.214 1.687 0 30 ADAC O=Cc1ccc(-c2ccc[nH]c2=O)cc1 65337692 ASMSIVGFBPHHRA-UHFFFAOYSA-N 199.209 1.854 0 30 ADAC Cc1ccoc1CC(=O)O 82837783 CBSHDIOVDAMDFJ-UHFFFAOYSA-N 140.138 1.215 0 30 ADAC in-vitro Cc1ccc2sc(N)nc2n1 84225471 STUWMBAEQINNKO-UHFFFAOYSA-N 165.221 1.582 0 30 ADAC Nc1nc2c(s1)C(=O)CCCC2 114407920 NFAOGEPIABIIAN-UHFFFAOYSA-N 182.248 1.634 0 30 ADAC C[C@@H](c1ccccc1)N1CCNC1=O 142661814 FLPJKGPQTCLXPW-VIFPVBQESA-N 190.246 1.773 0 30 ADAC in-vitro CC[C@]1(C)OC(=O)[C@H]1C(C)C 205065382 QIRPYKMXZBGCFD-APPZFPTMSA-N 156.225 1.984 0 30 ADAC CC(C)[C@@H](N)C(=S)N1CCCC1 214697090 VODWMJRXDMMJJG-MRVPVSSYSA-N 186.324 1.393 0 30 ADAC Cc1nc(Cl)cc([N+](=O)[O-])n1 238790192 FNPBJQHEYDXNBP-UHFFFAOYSA-N 173.559 1.347 0 30 ADAC CCN1C[C@@H]2CCCC[C@H]2[C@@H]1CN 256014783 YYSSMFOAHVIONA-AXFHLTTASA-N 182.311 1.456 0 30 ADAC CCCCO[C@H](C)COC[C@H](C)O 5821534 RUYKSFADZRVSQT-VHSXEESVSA-N 190.283 1.589 0 30 ADAC O=C1OCCOC(=O)c2cccc1c2 5845622 LZFNKJKBRGFWDU-UHFFFAOYSA-N 192.170 1.014 0 30 ADAC OCc1cncc2ccoc12 39050143 QDBRSUCMTUHRPH-UHFFFAOYSA-N 149.149 1.320 0 30 ADAC CN(C)Cc1c[nH]c2cnccc12 39223134 DDPMLJKOKMCYEG-UHFFFAOYSA-N 175.235 1.625 0 30 ADAC in-vitro FC(F)(F)c1nc2c([nH]1)CCNC2 40434618 GWCRRTXMLXAEDC-UHFFFAOYSA-N 191.156 1.074 0 30 ADAC C[Si]1(C)CCCC(=O)OC1 195804658 KOELEJVGMPHZOY-UHFFFAOYSA-N 158.273 1.571 0 30 ADAC C1=C\C=N/C=C\CO\C=C/1 204980615 RGOKKOLSTBMAFS-FNNLGZGTSA-N 135.166 1.671 0 30 ADAC C[C@@H](N)c1cnn(C2CC2)c1 213676198 INANGUPQKQXTHB-ZCFIWIBFSA-N 151.213 1.238 0 30 ADAC Nc1cccn(C2CCC2)c1=O 258465313 HQFFZPVZESIPJQ-UHFFFAOYSA-N 164.208 1.156 0 30 ADAC Cc1ccn2c1C(=O)CC2 2561219 ZWFLNXOPXJMZTJ-UHFFFAOYSA-N 135.166 1.383 0 30 ADAC biogenic CCOC(=O)Cc1cc(C)cn1C 5855992 PISHKRUMARWBKY-UHFFFAOYSA-N 181.235 1.439 0 30 ADAC CC(=O)[C@H]1C(=O)Nc2ccccc21 17720821 IHJYVWOJWNTHBB-SECBINFHSA-N 175.187 1.311 0 30 ADAC CCNCCCCCCN 33506534 GODRGSBJTFNCPC-UHFFFAOYSA-N 144.262 1.115 0 30 ADAC OCc1cc2ccncc2o1 39051202 WBALOZJCRRNXRJ-UHFFFAOYSA-N 149.149 1.320 0 30 ADAC Cc1ccccc1C[C@H]1CNC(=O)O1 39222409 OCEUPBDBRDISOW-JTQLQIEISA-N 191.230 1.646 0 30 ADAC in-vitro Nc1ccc([C@@H]2CCNC2)cc1 44135457 NHMLQMGCKYZMCW-SECBINFHSA-N 162.236 1.346 0 30 ADAC CC(C)(N)[C@@H]1CCCOC1 82409441 GLXCJRMYUYSPJU-SSDOTTSWSA-N 143.230 1.150 0 30 ADAC CC1=[N+]([O-])C(C)(C)N([O])C1(C)C 100070765 WEPLMIBBBINABO-UHFFFAOYSA-N 171.220 1.133 0 30 ADAC COc1ccc(CN)c(F)c1C 238390983 VGXFKFQPPXZDIE-UHFFFAOYSA-N 169.199 1.601 0 30 ADAC Cc1c(F)ccn2cc(C(=O)O)nc12 238495768 WVKABVRXEAVDLQ-UHFFFAOYSA-N 194.165 1.480 0 30 ADAC NCC[C@H]1CCC2(CCC2)O1 307471238 WXJJPWGLEPNVCT-MRVPVSSYSA-N 155.241 1.437 0 30 ADAC C[C@H]1CC[C@@]12CCC2=O 2265385384 QTMCMLYRJLXFMX-POYBYMJQSA-N 124.183 1.766 0 30 ADAC Cc1ccc(C)c2c(C(=O)O)[nH]nc12 14985896 JJNYKRBGXTVJNW-UHFFFAOYSA-N 190.202 1.878 0 30 ADAC CNCCCOc1cccc(OC)c1 19094434 UOZFEYHLCNJLAK-UHFFFAOYSA-N 195.262 1.684 0 30 ADAC O[C@H]1OC[C@H]2CCCCC[C@H]21 39059779 ANWOUPSLWWXZBD-HLTSFMKQSA-N 156.225 1.532 0 30 ADAC CCC(=O)[C@@H](F)CN(CC)CC 39128238 ZKBCSXRYMGJMJH-QMMMGPOBSA-N 175.247 1.645 0 30 ADAC CC1=N[C@@H](c2cccnc2)CN1 39133242 AIVNTPOJBXFBPV-SECBINFHSA-N 161.208 1.144 0 30 ADAC CCC(O)(CC)C(C)(C)CN 85899936 PDRDIEBAXUQFAY-UHFFFAOYSA-N 159.273 1.522 0 30 ADAC COCC(=O)C1(C)CC1 87548994 NXUOHPGUGHKMGO-UHFFFAOYSA-N 128.171 1.002 0 30 ADAC Nc1c(C=O)cc(Cl)nc1Cl 98180675 MWYKYZVPABGBFP-UHFFFAOYSA-N 191.017 1.783 0 30 ADAC CCCC(=O)O[C@H](C)[C@@H](C)O 141482344 CMZLDPHMYGCLEY-RNFRBKRXSA-N 160.213 1.099 0 30 ADAC Cc1nc([C@H](C)Cl)n[nH]1 147551802 AOPSMNNQBTZQKG-VKHMYHEASA-N 145.593 1.413 0 30 ADAC CCC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 148448845 SYPZNRMJHWDYQA-SFYZADRCSA-N 184.235 1.857 0 30 ADAC CNC1C[C@@H]2C[C@H]2C1 211594106 CEZIHBBMICNRJI-WDSKDSINSA-N 111.188 1.004 0 30 ADAC O=C1CCC[C@@]12CCCCO2 238586761 ZRWPOLCEDHTCBJ-VIFPVBQESA-N 154.209 1.679 0 30 ADAC O=C(O)c1ncn2cc(F)ccc12 238712210 MQCMJKAUBUPXJJ-UHFFFAOYSA-N 180.138 1.172 0 30 ADAC CC1(C)CO[C@@H](CCN)C1 606243401 JHDPIFITOMYMKN-ZETCQYMHSA-N 143.230 1.150 0 30 ADAC C[C@@H]1CNc2ccccc2C(=O)N1 2929292 XOMCUECONFZUOE-SSDOTTSWSA-N 176.219 1.230 0 30 ADAC in-vitro O=C1C[C@@H]2CC=CC[C@H]2C1 6295519 XTHWLHROZDWGOU-YUMQZZPRSA-N 136.194 1.932 0 30 ADAC COc1ccc(C=O)c(C=O)c1 34448741 FZLHFZLHMCXWPL-UHFFFAOYSA-N 164.160 1.320 0 30 ADAC CC(=O)N1C=CCC[C@@H]1N(C)C 39073899 XYDSRPZQTMCZGW-SECBINFHSA-N 168.240 1.030 0 30 ADAC COC1(CN)CCCCCC1 39089391 NCHRTQDYCCCDDN-UHFFFAOYSA-N 157.257 1.685 0 30 ADAC Cc1oc(C)c(CO)c1C 59518667 CKZKXWGJTSIKMI-UHFFFAOYSA-N 140.182 1.697 0 30 ADAC Cc1cccnc1OCC(C)(C)N 70838562 HUXDCZHVUNBAHQ-UHFFFAOYSA-N 180.251 1.506 0 30 ADAC Cc1cnc(C[C@@H]2CCNC2)s1 84337147 CHLJKWYCIDLUKM-QMMMGPOBSA-N 182.292 1.604 0 30 ADAC CN(c1nccs1)C1CCNCC1 95070653 KMJPTOCDOMMFAT-UHFFFAOYSA-N 197.307 1.331 0 30 ADAC CC[C@@H](C)c1cnc(OC)cn1 104367820 WAMODMIVYBYMDN-SSDOTTSWSA-N 166.224 1.999 0 30 ADAC O=C1N[C@H]2CCC[C@H](C2)O1 104627703 IIOUMUPKFBCCIN-NTSWFWBYSA-N 141.170 1.037 0 30 ADAC C1=CC2(CCCCC2)NC1 137631739 XQJPKVRKESBWPB-UHFFFAOYSA-N 137.226 1.849 0 30 ADAC O=C(O)C1(C(F)F)CC(F)(F)C1 950757304 ROWNOOHMOQZGNX-UHFFFAOYSA-N 186.104 1.752 0 30 ADAC CCCCO[C@H](C)COC[C@@H](C)O 5821533 RUYKSFADZRVSQT-NXEZZACHSA-N 190.283 1.589 0 30 ADAC O=C1C[C@H]2CC=CC[C@@H]2C1 6295522 XTHWLHROZDWGOU-HTQZYQBOSA-N 136.194 1.932 0 30 ADAC C[C@H](O)C[C@H]1CCCCN1C 14695447 JOHKCJPJMSCFBX-DTWKUNHWSA-N 157.257 1.242 0 30 ADAC biogenic,in-vitro Cc1ccc2c(O)ccc(O)c2n1 34540122 RKCIHPKMOAYMSX-UHFFFAOYSA-N 175.187 1.954 0 30 ADAC C1CCN2CCN=C2SC1 39080601 QRQORCQBXPSNTC-UHFFFAOYSA-N 156.254 1.185 0 30 ADAC NC[C@H](N)c1ccc2ncccc2c1 44470396 XEQWIGYDPOMOFT-JTQLQIEISA-N 187.246 1.193 0 30 ADAC in-vitro CNCC1(OC)CCCC1 50482464 WAFLIFILRXTZOB-UHFFFAOYSA-N 143.230 1.165 0 30 ADAC C[C@@H]1CC[C@](C)(CN)C1 77260092 YZCFBICYFBSXMM-SFYZADRCSA-N 127.231 1.771 0 30 ADAC CC(C)(C)OC(=O)[C@H]1CCC[C@@H]1N 82919606 TUOXUKFPVXCENT-YUMQZZPRSA-N 185.267 1.456 0 30 ADAC C[C@H](CN)c1ccc(N(C)C)nc1 83273381 MPHPTEGYRCFLJJ-MRVPVSSYSA-N 179.267 1.210 0 30 ADAC N[C@@H]1CCCCC[C@H]1F 88611421 ZRWYGOIICXWZNW-RNFRBKRXSA-N 131.194 1.616 0 30 ADAC CC(=O)[C@@H]1CC1(F)F 95774641 WMCSXWSBMCFRAG-BYPYZUCNSA-N 120.098 1.231 0 30 ADAC in-vitro CN(C#N)c1cccc(N)c1 95924287 ZVAYQOGJOFBGSS-UHFFFAOYSA-N 147.181 1.186 0 30 ADAC c1cc2c3occ(c3n1)CC2 100136711 LBRHPROOXJOYFF-UHFFFAOYSA-N 145.161 1.926 0 30 ADAC COc1c(F)ccc(C=O)c1OC 113863782 WIXUJZCQKBKJKV-UHFFFAOYSA-N 184.166 1.655 0 30 ADAC CC(=O)OC(OC(C)=O)=C(C)Cl 145475956 ONEPQOCZXJCQOI-UHFFFAOYSA-N 192.598 1.540 0 30 ADAC O=C1C[C@H](c2cc(F)cc(F)c2)CN1 228787965 QBLNGTDDICVLKQ-ZETCQYMHSA-N 197.184 1.568 0 30 ADAC O=C(O)C=Cc1ccccn1 17323319 LKDFTXDJKHGCAC-UHFFFAOYSA-N 149.149 1.179 0 30 ADAC COc1cc(C)oc1C(C)=O 39070057 KCKDIDWNHRJQBF-UHFFFAOYSA-N 154.165 1.799 0 30 ADAC COC[C@@H](N)c1ccccc1Cl 49672263 SBYMVNSARKLOOK-SECBINFHSA-N 185.654 1.986 0 30 ADAC c1ccc2c(c1)cnn2[C@H]1CCNC1 51783779 QOPKGPZIDCLFFF-JTQLQIEISA-N 187.246 1.571 0 30 ADAC in-vitro O=C(O)[C@@H]1CCC[C@H]1n1cccc1 74305347 HUYGBGAIUUZRFX-RKDXNWHRSA-N 179.219 1.914 0 30 ADAC CC(C)C1(O)CCC(N)CC1 84323503 RJRRWCVYXLMUJD-UHFFFAOYSA-N 157.257 1.275 0 30 ADAC OC[C@H]1CCCC1(F)F 108280707 RUAMLEDOUZLLGY-RXMQYKEDSA-N 136.141 1.414 0 30 ADAC Cc1ccnc(Cl)c1CO 116534038 BGKJXQIITJQALO-UHFFFAOYSA-N 157.600 1.536 0 30 ADAC C[C@H]1C[C@H](C(=O)O)C1(C)C 212151020 HCJRIRTUDZNXJQ-NTSWFWBYSA-N 142.198 1.753 0 30 ADAC C/C=C/COc1ccccc1C(N)=O 2013905 QJGOBHIVDQBUFT-NSCUHMNNSA-N 191.230 1.740 0 30 ADAC C/C=C(\C)OC(C)=O 2034081 OOCFREXEVDCHGU-SNAWJCMRSA-N 114.144 1.473 0 30 ADAC COC(=O)[C@@H](C(C)=O)C1CCCCC1 2574190 NUGGQIWQPPASAV-JTQLQIEISA-N 198.262 1.945 0 30 ADAC COc1ccc([C@@H]2CCN2)cc1OC 20443050 ZUXWVJSNOFPURM-VIFPVBQESA-N 193.246 1.738 0 30 ADAC in-vitro COC(=O)CC[C@@H]1CCC[C@H](O)C1 32174071 ALNISZMNKBCWPQ-IUCAKERBSA-N 186.251 1.491 0 30 ADAC CC1=CCCC[C@H]1N 34265427 UOADZOTZRYGAKT-SSDOTTSWSA-N 111.188 1.444 0 30 ADAC CCC(=O)c1ccc(N)c(N)c1 36197405 ATZIKRVJPWERCX-UHFFFAOYSA-N 164.208 1.444 0 30 ADAC CC(=O)NCc1cc2cnccc2o1 39128671 AGBJSNVDWMLIHY-UHFFFAOYSA-N 190.202 1.464 0 30 ADAC Nc1cc(-c2ccc(O)cc2)no1 64871431 JYUSLHBNFRKVDD-UHFFFAOYSA-N 176.175 1.629 0 30 ADAC Nc1cc(Cl)cc2[nH]cnc12 77054726 NWDHQNVPVNVBNN-UHFFFAOYSA-N 167.599 1.799 0 30 ADAC in-vitro COC(=O)C[C@@](C)(N)c1ccccc1 86851621 GCSLBFMKJPBNFV-LLVKDONJSA-N 193.246 1.424 0 30 ADAC in-vitro Oc1cnc(C(F)(F)F)cc1O 95642464 ZJSOAWGURLDWDC-UHFFFAOYSA-N 179.097 1.512 0 30 ADAC C[C@@H]1Oc2ccc(O)cc2O1 96329094 PZDFTGQHJLCOMS-RXMQYKEDSA-N 152.149 1.509 0 30 ADAC C[C@@H](N)CCc1cccc(C(=O)O)c1 104393440 LHKGOQJSFQIYAN-MRVPVSSYSA-N 193.246 1.665 0 30 ADAC O=C(O)C1CC(Cl)(Cl)C1 104401056 KOSPRUCYJNWOHU-UHFFFAOYSA-N 169.007 1.655 0 30 ADAC CC(F)(F)CCCCN 107257116 NOLQNJHXMZABLY-UHFFFAOYSA-N 137.173 1.771 0 30 ADAC CC[C@H](N)[C@H]1C[C@H]1C 122573870 LJEXECLDZCJGIE-VQVTYTSYSA-N 113.204 1.380 0 30 ADAC C[C@@H](O)c1ccncc1Cl 140284670 JQOWLEAPTKFXJG-RXMQYKEDSA-N 157.600 1.788 0 30 ADAC O=C1[C@H]2C=CC[C@@H]2C1(Cl)Cl 196680055 XVWQLXKSVCMLBE-WHFBIAKZSA-N 177.030 1.935 0 30 ADAC COc1ccc(Cl)c2c1CNCC2 214068177 YHEUQHSHFCNBKY-UHFFFAOYSA-N 197.665 1.994 0 30 ADAC C=c1cc(C)cc(C)c1=CO 256392804 SFJXXNVXVYZTRK-UHFFFAOYSA-N 148.205 1.010 0 30 ADAC FC(F)(F)[C@]12CC[C@H]1CNC2 307000041 HJDDATOQDHWPAH-WDSKDSINSA-N 165.158 1.548 0 30 ADAC C1=CC2(CCCC2)NC1 390822122 GVRCPAJIWOESME-UHFFFAOYSA-N 123.199 1.459 0 30 ADAC C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1CN 575583535 NLPAFIJWILYOJD-OOJXKGFFSA-N 125.215 1.237 0 30 ADAC C1C[C@H](CC2CC2)N1 685948432 NQHPJMRDVVXFGY-SSDOTTSWSA-N 111.188 1.148 0 30 ADAC CCN1C[C@H]2CCCC[C@H]2C1=O 5852079 CXNXIANFHSQCEO-RKDXNWHRSA-N 167.252 1.655 0 30 ADAC NC(=O)c1ccc(O)c2ncccc12 36381410 ISAQXCNAMABTJT-UHFFFAOYSA-N 188.186 1.039 0 30 ADAC COc1ccc([C@@H](C)O)cc1N 39089619 MMWXBNBRAPNJDT-ZCFIWIBFSA-N 167.208 1.331 0 30 ADAC N=C(N)SCC(F)(F)F 74942210 ASJXRPMDYIJDMZ-UHFFFAOYSA-N 158.148 1.175 0 30 ADAC in-vitro O=C(O)[C@@H]1CCc2ccc(Cl)nc21 88189803 ZVCZYJAQARLEMQ-ZCFIWIBFSA-N 197.621 1.849 0 30 ADAC C[C@H]1CCC[C@](O)(CO)C1(C)C 90726938 XSQFVMWJZDOWBE-WPRPVWTQSA-N 172.268 1.556 0 30 ADAC C[C@](F)(CN)C(F)(F)F 107272799 ATZFOMDCYIHQOY-VKHMYHEASA-N 145.099 1.236 0 30 ADAC CSCCNC(=O)N1CCCC1 122051103 DRAIKTQPQUDOAQ-UHFFFAOYSA-N 188.296 1.155 0 30 ADAC COC(=O)N1C=C[C@@H]2C(C)=C[C@@H]21 198654929 DLUHXHWMTRKICR-SFYZADRCSA-N 165.192 1.527 0 30 ADAC C[C@H]1CC2(CCC2)C(=O)N1 238487184 SBWIPEVIJJSOJY-LURJTMIESA-N 139.198 1.065 0 30 ADAC OC[C@@]1(F)CNC[C@H]1c1ccccc1 238854511 OCJUAGWCCHXMJF-QWRGUYRKSA-N 195.237 1.074 0 30 ADAC C[C@@H]1C[C@@H]1c1cc(C(=O)O)no1 306389942 TVQRHFUTXODVDQ-UHNVWZDZSA-N 167.164 1.496 0 30 ADAC Cc1cccc(C[C@](C)(O)[C@H](C)N)c1 306434260 ZKIJDFJYDZBELF-JQWIXIFHSA-N 193.290 1.636 0 30 ADAC C1CCN(CN2CCCC2)C1 19325738 KQISQNCCCASSDX-UHFFFAOYSA-N 154.257 1.136 0 30 ADAC C1CN([C@H]2C[C@H]3CC[C@@H]2C3)CCN1 19371891 LLAVOYVMTSPJFK-AXFHLTTASA-N 180.295 1.080 0 30 ADAC CSc1cccnc1C=O 34184544 JIYCYYVLGCRZSH-UHFFFAOYSA-N 153.206 1.616 0 30 ADAC C1CCN(C[C@@H]2CCCO2)CC1 38637623 IHZVGLCONDEBNK-JTQLQIEISA-N 169.268 1.651 0 30 ADAC CCOc1ccccc1[S@@](N)=O 39090197 NJSPCBRZQFCLKP-GFCCVEGCSA-N 185.248 1.067 0 30 ADAC Nc1ccsc1Cl 80601832 HJXVBYWTBWFDHZ-UHFFFAOYSA-N 133.603 1.984 0 30 ADAC in-vitro Cc1cc(N)cc(CN(C)C)c1 88611626 GEBYHBHCQFEPGH-UHFFFAOYSA-N 164.252 1.639 0 30 ADAC in-vitro OC[C@H]1CCC[C@H](F)C1 108280511 XGPBMLUFFUNKMS-BQBZGAKWSA-N 132.178 1.507 0 30 ADAC ClC(Cl)(Cl)c1ncncn1 2011006 QTUVQQKHBMGYEH-UHFFFAOYSA-N 198.440 1.698 0 30 ADAC CCC[C@@H]1C=CC(=O)O1 5839537 CLCLZCBNFSGUOD-ZCFIWIBFSA-N 126.155 1.268 0 30 ADAC CC[C@]1(C)NCCS1 32250800 AGSHBVNPPGEAMB-ZCFIWIBFSA-N 131.244 1.449 0 30 ADAC CC[C@@H]1C[C@H](OC)O[C@@H]1OC 33611155 MHQJXBOSOJIRBZ-PRJMDXOYSA-N 160.213 1.378 0 30 ADAC OC[C@@H]1C=CCCC1 37625730 TZTRNALMVOGNSM-SSDOTTSWSA-N 112.172 1.335 0 30 ADAC CCc1cc(C)nc(C)n1 39220428 XKXAPYUCUMLMRI-UHFFFAOYSA-N 136.198 1.656 0 30 ADAC CC[C@H]1CCOCC1=O 76572098 SJGRHFSBADOEGU-LURJTMIESA-N 128.171 1.002 0 30 ADAC N[C@@H]1CCc2ncc(Cl)cc21 95642493 GRFBDGTUKMWEBI-SSDOTTSWSA-N 168.627 1.681 0 30 ADAC FC(F)CNc1cncc(Cl)n1 98000877 OBIXFCGMARNHPW-UHFFFAOYSA-N 193.584 1.807 0 30 ADAC Cc1c(F)ccc([N+](=O)[O-])c1C(=O)O 116205063 UTLXATOUZVZCDS-UHFFFAOYSA-N 199.137 1.741 0 30 ADAC [N-]=[N+]=N[C@H]1CC[C@@H](C(=O)O)C1 142011958 FEAFRPMBNOUQGB-UHNVWZDZSA-N 155.157 1.550 0 30 ADAC NCc1ccn(C2CCC2)n1 253187718 VGNVVBCVXNYRMI-UHFFFAOYSA-N 151.213 1.067 0 30 ADAC O=C(O)C(F)(F)c1cccc(F)n1 307108939 KEWMGYUTEVYWFX-UHFFFAOYSA-N 191.108 1.397 0 30 ADAC C[C@@H](NO)c1cccc(N)c1 6733582 KKVBWBQMJACEOX-ZCFIWIBFSA-N 152.197 1.309 0 30 ADAC O=Cc1cccc2[nH]nc(C=O)c12 14984562 PAMRARKANQZYSJ-UHFFFAOYSA-N 174.159 1.188 0 30 ADAC Cc1cnc2c(n1)CC[C@H]2C 32175869 CTFGVWCFSGCLHZ-ZCFIWIBFSA-N 148.209 1.835 0 30 ADAC endogenous,in-man COc1c(C)[nH]c2ncccc12 35569583 FATQCTPNEKZZSD-UHFFFAOYSA-N 162.192 1.880 0 30 ADAC Fc1cc2c(c(F)c1F)CNCC2 62707481 ZKJWTLXETCFLQM-UHFFFAOYSA-N 187.164 1.750 0 30 ADAC C[C@@H]1CCC[C@@H]1NCC(C)(C)O 70830064 GVVHVIPAFVOMMX-BDAKNGLRSA-N 171.284 1.536 0 30 ADAC COc1ccc2c(c1)NCC[C@H]2N 71479962 DSOKJOWTXYNXAY-SECBINFHSA-N 178.235 1.511 0 30 ADAC Cc1cnc(Cl)cc1CCN 95768801 STHIZDMZMMGGNT-UHFFFAOYSA-N 170.643 1.545 0 30 ADAC CCc1ccc(O)c(CC)n1 196581076 DDFBYSHJRSCLOR-UHFFFAOYSA-N 151.209 1.912 0 30 ADAC CC1CC2(C1)CC(CO)C2 202600593 SVYBJQUNSZHLQB-UHFFFAOYSA-N 140.226 1.805 0 30 ADAC COC(=O)c1cn2ccnc2s1 228056234 CTUTYJPDHWNMRT-UHFFFAOYSA-N 182.204 1.182 0 30 ADAC O=C(O)[C@@]1(Cl)CC12CCC2 238649412 NQNOTVGMTLCPBT-ZETCQYMHSA-N 160.600 1.623 0 30 ADAC O=C(O)[C@H]1CC[C@H](C2CC2)C1 258539280 OIRDPYBJZUMZTQ-YUMQZZPRSA-N 154.209 1.897 0 30 ADAC O=[N+]([O-])Nc1ccccc1 1850947 VBEGHXKAFSLLGE-UHFFFAOYSA-N 138.126 1.290 0 30 ADAC C[C@H](O)c1cccc(NC=O)c1 39071701 CBRCYKCGVGLTIP-ZETCQYMHSA-N 165.192 1.308 0 30 ADAC O=C(O)[C@@H]1CCCCCC1=O 44138759 KIDTZYFTFHWCFD-ZCFIWIBFSA-N 156.181 1.220 0 30 ADAC NNc1cccc2c1OC(F)(F)O2 104531983 XURBLZHFBJCQSM-UHFFFAOYSA-N 188.133 1.294 0 30 ADAC O=Cc1ccc(OC(F)F)cc1O 198628727 ODDJXVFUVBEFIV-UHFFFAOYSA-N 188.129 1.806 0 30 ADAC COC(C)(C)C[C@H](O)C(F)(F)F 234646789 WXAGRFLIMGGIMX-YFKPBYRVSA-N 186.173 1.725 0 30 ADAC COC[C@@]1(C)CCC[C@@H]1N 2265385689 DRBJWKIPYFGWIV-JGVFFNPUSA-N 143.230 1.150 0 30 ADAC CC(=N)NCCc1ccncc1 140410 VLTVFVAFIUGDQI-UHFFFAOYSA-N 163.224 1.211 0 30 ADAC Cc1cc(C)c(N)c(=S)[nH]1 5730295 VGQSQBOHDUCDLH-UHFFFAOYSA-N 154.238 1.943 0 30 ADAC CCCCC(=O)OC[C@@H](C)O 5819892 NEEPKCJTYSMSQT-SSDOTTSWSA-N 160.213 1.101 0 30 ADAC CC(C)(CN1CCCC1)C(=O)O 11862843 RFBQBABHVIVIEX-UHFFFAOYSA-N 171.240 1.193 0 30 ADAC CC1(C)CCCCO1 12652584 SWZUJPXFLKZGLI-UHFFFAOYSA-N 114.188 1.966 0 30 ADAC CC(=O)N(C)n1ccc(=S)cc1 39125835 YEHVCYOYMXBPKF-UHFFFAOYSA-N 182.248 1.332 0 30 ADAC Oc1csc(S)n1 39134699 FCLPKVGYPVJJJH-UHFFFAOYSA-N 133.197 1.137 0 30 ADAC Cc1nc(CCCN)cs1 44282428 MJAKCMMCGRYYGX-UHFFFAOYSA-N 156.254 1.343 0 30 ADAC COC(=O)[C@H]1COc2ccc(F)cc21 140871549 ZOXRNCDTPJXOAI-QMMMGPOBSA-N 196.177 1.475 0 30 ADAC CCOC(=O)[C@@H](F)C1CCC1 261198972 WLAXZPWDTYMHAX-ZETCQYMHSA-N 160.188 1.688 0 30 ADAC NC12CC(C1)Oc1ccccc12 2265385540 IEVFPTUOYWRLIU-UHFFFAOYSA-N 161.204 1.395 0 30 ADAC CCC[C@@H](C(=O)OCC)[C@H](O)CC 5842622 AHTKEBWDQQPPGB-RKDXNWHRSA-N 188.267 1.737 0 30 ADAC O=C(O)Cc1nc(C2CC2)cs1 6224216 DZLDTXOQSKIKJQ-UHFFFAOYSA-N 183.232 1.648 0 30 ADAC O=C1CC[C@H](c2cccnc2)O1 22066202 TUQJJRAPYHGKLP-MRVPVSSYSA-N 163.176 1.460 0 30 ADAC in-vitro COc1ccc2c(c1)C[C@@H](CO)CC2 34480336 XDSRGROSZZUGOM-VIFPVBQESA-N 192.258 1.792 0 30 ADAC C[C@@H]1C[C@@H]1c1cc(N)[nH]n1 34939699 PNHOYOOOPIXCBT-UHNVWZDZSA-N 137.186 1.115 0 30 ADAC in-vitro CC(C)(N)Cc1nc2ccccc2[nH]1 39193301 WQKBUSJXTDHAPI-UHFFFAOYSA-N 189.262 1.843 0 30 ADAC in-vitro Clc1nc(C2CCOCC2)no1 52176017 MGSBCWXQZBBVAQ-UHFFFAOYSA-N 188.614 1.617 0 30 ADAC Cc1ccc2nc(N)cc(N)c2c1 59684201 UJDVRLWWWFTEAF-UHFFFAOYSA-N 173.219 1.708 0 30 ADAC CCc1ccccc1[C@H]1CNC(=O)C1 85134011 JZKQDERMXYOCAU-SNVBAGLBSA-N 189.258 1.853 0 30 ADAC O=C1C[C@H](c2cc(F)ccc2F)CN1 85134122 GOIBDZHZJSQVCD-LURJTMIESA-N 197.184 1.568 0 30 ADAC C[C@@H]1OCC[C@H]1NCc1ccccc1 96033496 WYYROTROHMUABP-CMPLNLGQSA-N 191.274 1.954 0 30 ADAC c1nc2oc1c1cnsc21 100096619 CLKKBQGCAOYPEP-UHFFFAOYSA-N 150.162 1.875 0 30 ADAC O=C1CC[C@@H]2[C@@H](C1)C2(F)F 103610996 SMWRHRFFXAVSBB-PHDIDXHHSA-N 146.136 1.621 0 30 ADAC O=Cc1cc2c(nc1Cl)CCOC2 107141054 MAUINVRKTRJDBL-UHFFFAOYSA-N 197.621 1.620 0 30 ADAC COC(=O)c1ccc(N)c(C)c1C 113192300 ZCTXJZFQSRQRMF-UHFFFAOYSA-N 179.219 1.672 0 30 ADAC CC(C)(C)c1conc1C(=O)O 212373715 FFDTXTUPVZAUAU-UHFFFAOYSA-N 169.180 1.670 0 30 ADAC C1CC2(C1)CN[C@H]2C1CC1 238855440 RTYXDENOFYQFEV-QMMMGPOBSA-N 137.226 1.539 0 30 ADAC in-vitro Cc1cc(Nc2ncccn2)sn1 15042439 DYAHLFPQABDVIQ-UHFFFAOYSA-N 192.247 1.985 0 30 ADAC O[C@@H]1CCCCC[C@@H]2O[C@H]21 33986093 BPTGWPMLXFRPHK-CSMHCCOUSA-N 142.198 1.079 0 30 ADAC CCOc1ccc(NC(N)=S)cn1 39377618 MXYSEPHKUAJGFB-UHFFFAOYSA-N 197.263 1.136 0 30 ADAC CC[C@@H](N)COCC(F)(F)F 50180722 WNGKXRMUFJDQEE-RXMQYKEDSA-N 171.162 1.303 0 30 ADAC COc1cc(C(=O)O)c(C)cn1 82852474 ZJXBQVXQUMCQJX-UHFFFAOYSA-N 167.164 1.097 0 30 ADAC C[C@@H]1CCc2onc(CO)c2C1 87547702 BJNSJDZXGLEUAV-ZCFIWIBFSA-N 167.208 1.292 0 30 ADAC CC(C)(CO)[C@H](N)c1cccs1 95672212 QXNHPELAJXNRJS-MRVPVSSYSA-N 185.292 1.766 0 30 ADAC in-vitro CC(C)(O)CC(F)(F)F 101946648 JAEXQVDCHANQSG-UHFFFAOYSA-N 142.120 1.710 0 30 ADAC CC(=O)c1ccnn1CC1CCC1 212770567 CKPLVCDKTDWSML-UHFFFAOYSA-N 178.235 1.886 0 30 ADAC CSc1ncc2cc[nH]c(=O)c2n1 223679925 GJWIHSTXSFMIBJ-UHFFFAOYSA-N 193.231 1.040 0 30 ADAC CN(C)c1ccc2c(c1)NC(=O)C2 238330500 GNQQBVNXWJOUKX-UHFFFAOYSA-N 176.219 1.247 0 30 ADAC FC1(F)CC([C@H]2CCCN2)C1 306743919 XSIOFLXYQVHTGC-SSDOTTSWSA-N 161.195 1.784 0 30 ADAC CC(=O)O[C@H]1CC[C@H](F)CC1 307008397 MIPAGUOWBTXJTK-ZKCHVHJHSA-N 160.188 1.830 0 30 ADAC C=CC=Nc1ccc(O)c(C(=O)O)c1 382640198 VHSYXFOKZLNSLU-UHFFFAOYSA-N 191.186 1.979 0 30 ADAC Cc1ccc([C@H](O)[C@@H](C)N)cc1 2009381 HYFSOKGGCDALKV-PSASIEDQSA-N 165.236 1.376 0 30 ADAC in-vitro C1CCCN2CCCN(CC1)CCC2 31429604 BJIBQBADAXPVNF-UHFFFAOYSA-N 196.338 1.958 0 30 ADAC CCCC(=O)c1nccn1CC 39082286 ZMQKXYIXTVBVLG-UHFFFAOYSA-N 166.224 1.886 0 30 ADAC OCc1ccc(O[C@@H]2CCOC2)cc1 69623370 QEEBBAQNFZWTCA-LLVKDONJSA-N 194.230 1.347 0 30 ADAC Fc1ccc([C@H]2CCN2)cc1F 78678100 HKVNWGNTUHFFFA-SECBINFHSA-N 169.174 1.999 0 30 ADAC C[C@@H](N)c1nc(C(F)(F)F)no1 82873168 OLFUZLGSBDUCKG-UWTATZPHSA-N 181.117 1.108 0 30 ADAC O=C1C[C@@H](c2ccc(F)cc2F)CN1 85134124 UITQFBJMQLHOKU-ZCFIWIBFSA-N 197.184 1.568 0 30 ADAC NCc1cc(O)cc(C(F)(F)F)c1 95762064 OCDUJPIGFSWWEQ-UHFFFAOYSA-N 191.152 1.870 0 30 ADAC CC1(C)OC[C@H](C(C)(C)CO)O1 117653244 URTBPPCZPJXWTK-SSDOTTSWSA-N 174.240 1.156 0 30 ADAC NC[C@H]1CCc2cc(F)cc(F)c21 214325614 SCYVBKIKEODEHK-SSDOTTSWSA-N 183.201 1.953 0 30 ADAC C[C@@]1(CCN)C[C@@]1(F)Cl 328579748 ZIIVOBURUZZDOC-RITPCOANSA-N 151.612 1.650 0 30 ADAC F[C@@H]1OC(F)(F)O[C@@H]1F 6072509 YZZFGBLSYPZDFO-XIXRPRMCSA-N 146.039 1.175 0 30 ADAC Cc1cnc([C@@H](C)N)o1 11587085 BCZCRYDWZCGWIP-RXMQYKEDSA-N 126.159 1.003 0 30 ADAC in-vitro Cc1cc(CO)nn1C(C)C 26545260 PBVRTSZRWRBWIU-UHFFFAOYSA-N 154.213 1.265 0 30 ADAC CC(C)[C@H](O)[C@@H](O)c1ccco1 32219788 PERKXPFCOVDSKA-IUCAKERBSA-N 170.208 1.330 0 30 ADAC COC(=O)C[C@@H]1CCC(=O)[C@@H]1C 34132948 KFWISWTYJGPPPU-RQJHMYQMSA-N 170.208 1.165 0 30 ADAC c1ccc2c(c1)OC1(CCNCC1)O2 34180053 QVKNICXDNWDLFN-UHFFFAOYSA-N 191.230 1.538 0 30 ADAC CC(=O)[C@@H](F)C(C)C 39068050 CZNZLFIBIUBTRS-LURJTMIESA-N 118.151 1.570 0 30 ADAC CC(C)(C)Oc1cccc(C(=O)O)n1 44199431 YCQBBBFIVUMNRM-UHFFFAOYSA-N 195.218 1.957 0 30 ADAC in-vitro C[C@@H](N)CCC(F)(F)F 44411579 DKLTZLGWDAMODR-SCSAIBSYSA-N 141.136 1.676 0 30 ADAC CC(=O)N[C@@H]1CCc2ccccc2N1 45820108 AQQSCRIKHUKVKW-NSHDSACASA-N 190.246 1.507 0 30 ADAC CCC1(CC)CCN1 78730938 ITXYDHCNXASMEP-UHFFFAOYSA-N 113.204 1.539 0 30 ADAC O[C@@H]1CO[C@@H](c2ccccc2)C1 87471314 CLLMDDBRVJALNV-VHSXEESVSA-N 164.204 1.509 0 30 ADAC in-vitro O=C1CC[C@H](C2CC2)O1 104833578 MOWTZUFUIULHAD-ZCFIWIBFSA-N 126.155 1.102 0 30 ADAC CC1(C)CO[C@@H](CCC(=O)O)C1 136267485 QPJLDEFMRCZCEW-ZETCQYMHSA-N 172.224 1.666 0 30 ADAC COc1nc(Cl)nc2ccoc12 143981178 ROWWXAOCIWCQGH-UHFFFAOYSA-N 184.582 1.885 0 30 ADAC CCO[C@@H]1CCC(=O)[C@@H](F)[C@H]1F 263589339 IOMFUKUZXXGOBA-PRJMDXOYSA-N 178.178 1.431 0 30 ADAC COc1nc(Cl)c(C)cc1N 299889737 NZECUOSWVCCZNU-UHFFFAOYSA-N 172.615 1.634 0 30 ADAC O[C@@H]1C[C@H]2C[C@H]1CC21CC1 307676196 GWSLRCMNJUXYTP-XLPZGREQSA-N 138.210 1.557 0 30 ADAC CO[C@@H]1C[C@H]2CC[C@H]1C[C@H]2C(=O)O 584599825 REGWVCMTVQPFKN-BZNPZCIMSA-N 184.235 1.522 0 30 ADAC CC(C)(C)C(=O)NC(=O)C(C)(C)C 506617 QDOFLISBZCSOQM-UHFFFAOYSA-N 185.267 1.721 0 30 ADAC CSCC(=O)C(C)(C)C 5351015 MHHUUPYWCAKNBW-UHFFFAOYSA-N 146.255 1.965 0 30 ADAC in-vitro CNC[C@@H](OC)c1ccc(O)cc1 14719169 LVZUJPSBCGHXGZ-SNVBAGLBSA-N 181.235 1.299 0 30 ADAC endogenous,in-man C[C@H](CN)C[C@@H](C)CCCCN 33506955 SQAPJTNHAUBTOP-UWVGGRQHSA-N 172.316 1.736 0 30 ADAC Cc1cc2n(c1C=O)CCC2 33951470 NWFQKPJYEJRQRI-UHFFFAOYSA-N 149.193 1.555 0 30 ADAC endogenous,in-man CCCc1nccn1CCCN 70621808 HUJHOLGCXKBRLW-UHFFFAOYSA-N 167.256 1.184 0 30 ADAC O=C(O)COc1ncccc1Cl 75578103 POHCMVRSFSRTMY-UHFFFAOYSA-N 187.582 1.198 0 30 ADAC CC[C@](C)(CN)c1ccccn1 83962980 VSANYTRRFRWQMA-SNVBAGLBSA-N 164.252 1.708 0 30 ADAC CC(C)(F)CCCN 107114550 ZORDECCTTMQXDR-UHFFFAOYSA-N 119.183 1.473 0 30 ADAC Cc1ccc(N(C)C(=O)[C@H](C)O)cc1 199545014 PKPDYKTXNKIKNZ-VIFPVBQESA-N 193.246 1.339 0 30 ADAC CC(=O)C1(C(F)F)CC1 257874234 YWJJZBFDLCCORP-UHFFFAOYSA-N 134.125 1.621 0 30 ADAC C[C@H]1CC(C)(C)CCC(=O)N1 1844025 CSADMOJHKAPLRK-ZETCQYMHSA-N 155.241 1.701 0 30 ADAC CCCOC[C@H](C)OC[C@@H](C)O 5835817 WEZPLQKRXDBPEP-BDAKNGLRSA-N 176.256 1.199 0 30 ADAC Oc1c(F)c(F)nc(F)c1Cl 16082820 AXMGEDRXKMFFQS-UHFFFAOYSA-N 183.516 1.858 0 30 ADAC CCNC1CCN(CC)CC1 19470836 JHYXZYYPMZHGFO-UHFFFAOYSA-N 156.273 1.080 0 30 ADAC O=C(O)C1(C2CC2)CCC1 23834334 PPIDMKLXHPJNEF-UHFFFAOYSA-N 140.182 1.651 0 30 ADAC CC(C)[C@@H](O)[C@H](O)c1ccco1 32219789 PERKXPFCOVDSKA-RKDXNWHRSA-N 170.208 1.330 0 30 ADAC COC(=N)C1CCCC1 34189611 ZWFBNNNANATSGE-UHFFFAOYSA-N 127.187 1.800 0 30 ADAC in-vitro N=COCc1ccccc1 34380582 RJXCWYMBQYTWIS-UHFFFAOYSA-N 135.166 1.810 0 30 ADAC CC(C)c1nccc(F)n1 39052959 WMNXDQSYZXKECX-UHFFFAOYSA-N 140.161 1.739 0 30 ADAC COc1nc2ccc(N)cc2s1 45237267 LMDPSNUTSFKGTO-UHFFFAOYSA-N 180.232 1.887 0 30 ADAC in-vitro N=C(N)N[C@@H]1CCCc2sccc21 61368182 KPFNVNFYDBWOLP-SSDOTTSWSA-N 195.291 1.609 0 30 ADAC in-vitro COC(=O)CC(=O)c1ccc(C)cn1 75086762 XTYYEDRFSHYOAT-UHFFFAOYSA-N 193.202 1.136 0 30 ADAC N[C@H]1CCCCC(F)(F)C1 88613728 IGVISOHTYUJWKZ-LURJTMIESA-N 149.184 1.913 0 30 ADAC OCCO[C@H]1CC/C=C/CCC1 147872389 NFMXXBBCDIEIJX-YOLVWIGZSA-N 170.252 1.884 0 30 ADAC COC(=O)N1C=C(C)[C@H]2C=C[C@H]21 195762842 QERRWDKLKOCOJQ-HTQZYQBOSA-N 165.192 1.527 0 30 ADAC Cc1cnc(CN=[N+]=[N-])cn1 196258570 CWTOOQFQOBCNDM-UHFFFAOYSA-N 149.157 1.595 0 30 ADAC COC(=O)c1[nH]cc2c1CCC2 238376828 WFESXAMYAVMFPN-UHFFFAOYSA-N 165.192 1.290 0 30 ADAC O=C(O)[C@]1(CC2CC2)CCCO1 307468363 MRZAHQHLXGCACM-SECBINFHSA-N 170.208 1.420 0 30 ADAC CCOC(OCC)[C@H](N)CC 38265579 NMFZTJOPTRNMGL-SSDOTTSWSA-N 161.245 1.123 0 30 ADAC in-vitro CCOC(=O)[C@H]1CCC[C@H](C)C1=O 38665659 NZWHHNHROHFCAJ-YUMQZZPRSA-N 184.235 1.555 0 30 ADAC CCc1cc[nH]c1C(C)=O 39068785 RFPLKKYZQFEKCR-UHFFFAOYSA-N 137.182 1.780 0 30 ADAC CC(=O)[C@H](C)[C@]1(C)O[C@H]1C 39069146 RTRPGPMBWPAZTF-GEVIPFJHSA-N 142.198 1.389 0 30 ADAC COC(=O)[C@@]1(F)CCCCC1=O 39128359 RTUMZQUWNLXPOW-MRVPVSSYSA-N 174.171 1.011 0 30 ADAC OCC[C@@H]1C[C@H]1C1CC1 39147372 AEHUKHLOHKICDC-SFYZADRCSA-N 126.199 1.415 0 30 ADAC COc1cccc([C@H](OC)C(=O)O)c1 71607095 MJQJGHVSTUVGEA-VIFPVBQESA-N 196.202 1.467 0 30 ADAC FC(F)Oc1cnc(Cl)cn1 238531833 PCPLFPAASKFVDL-UHFFFAOYSA-N 180.541 1.731 0 30 ADAC OC[C@@H]1CCC[C@@H]2C[C@H]12 306486024 WEFVLVDJOWTJDZ-CSMHCCOUSA-N 126.199 1.415 0 30 ADAC C[C@@H]1CC(=O)[C@H]2CCCN1C2 4958305 SNLYIFMHBQBETK-SFYZADRCSA-N 153.225 1.060 0 30 ADAC CCN1CCN(CC)[C@@H](C)C1 32157329 DNPRCPUUZUVBMY-VIFPVBQESA-N 156.273 1.032 0 30 ADAC COc1cccc2[nH]c(C)nc12 44482873 SZLCJSGYACTDDA-UHFFFAOYSA-N 162.192 1.880 0 30 ADAC COc1cc(F)c2c(c1)C(=O)CC2 88189364 DLNUKKZMKPCOAK-UHFFFAOYSA-N 180.178 1.963 0 30 ADAC CO[C@H](C(=O)O)c1ccc(F)cc1 107171885 XSSNXGQLLDQUCF-QMMMGPOBSA-N 184.166 1.598 0 30 ADAC CCOC(=O)[C@@H]1C[C@H]1CC 142006057 YHHXIIBFDYCARD-RNFRBKRXSA-N 142.198 1.596 0 30 ADAC COC(=O)C[C@H]1CCNCC1(C)C 213204627 WMUGBZYJCOMHOD-MRVPVSSYSA-N 185.267 1.185 0 30 ADAC COC(=O)c1c(C)nsc1C 259796232 JHDDZIJMVIYYRH-UHFFFAOYSA-N 171.221 1.547 0 30 ADAC O=C(O)C[C@@H]1CC[C@H](C(F)(F)F)O1 642835699 ITFXWGRSNFEWHS-CRCLSJGQSA-N 198.140 1.571 0 30 ADAC COC(=S)C1CC1 958719520 LTTMQAOAEVXVOS-UHFFFAOYSA-N 116.185 1.370 0 30 ADAC CC(C)CO[P@](C)(=O)CCO 5759462 UDQBLBPJVKUWET-NSHDSACASA-N 180.184 1.559 0 30 ADAC COC(=O)c1cscc1CO 32178495 GMFPPVRGDDNSAF-UHFFFAOYSA-N 172.205 1.027 0 30 ADAC COC(=O)[C@@H]1C=CCCC1 34598950 LKVHTVRTQUBZDN-SSDOTTSWSA-N 140.182 1.516 0 30 ADAC OCc1c[nH]c2cc(F)ccc12 36947698 YFSZNFKFFLKGHW-UHFFFAOYSA-N 165.167 1.799 0 30 ADAC NCCC/C=C/CCC(=O)O 38615144 VIBUBBGZNCHOEE-OWOJBTEDSA-N 157.213 1.146 0 30 ADAC CCC/C=C/CN 38956151 JMPKRWPMDAFCGM-SNAWJCMRSA-N 99.177 1.301 0 30 ADAC COC(=O)[C@@H]1CC[C@H](C)C1 39087396 JEKZTDHRSRGRJE-NKWVEPMBSA-N 142.198 1.596 0 30 ADAC NCCCn1ccnc1C(F)(F)F 82735081 KUXCFMTVAYZKRE-UHFFFAOYSA-N 193.172 1.251 0 30 ADAC COCC[C@@H](N)Cc1ccco1 95348171 DUBKZSACBDUVPN-MRVPVSSYSA-N 169.224 1.186 0 30 ADAC in-vitro CC(C)(C)[C@H]1C[C@H]1CO 220229130 YDZZGNVEEWKQCQ-BQBZGAKWSA-N 128.215 1.661 0 30 ADAC COC(=O)[C@H](c1ccn(C)n1)C(C)C 231978759 HPDLNVBOUQSEQT-VIFPVBQESA-N 196.250 1.333 0 30 ADAC Cc1cccc([C@H](C)O)c1N 258570015 RNQMERCPVXXHIB-ZETCQYMHSA-N 151.209 1.631 0 30 ADAC C[C@@H]1NCC12CCC2 261507183 GHUSOFKPRXASFQ-LURJTMIESA-N 111.188 1.148 0 30 ADAC CO[C@@H]1CC(=O)C12CCC2 299805660 ZTCYSDUSXBJUBF-SSDOTTSWSA-N 140.182 1.145 0 30 ADAC N[C@@H]1C[C@H]1Oc1ccccc1 2031363 LWTVCQHYQVDFLN-RKDXNWHRSA-N 149.193 1.165 0 30 ADAC CCCCCCOP(=O)(O)O 2038261 PHNWGDTYCJFUGZ-UHFFFAOYSA-N 182.156 1.676 0 30 ADAC COC(=O)C1=C(C(=O)OC)CCCC1 5700802 APGUUZNLMFETAH-UHFFFAOYSA-N 198.218 1.203 0 30 ADAC O=C1COc2ccccc2SC1 34159909 WNKHFAPQXWKEKG-UHFFFAOYSA-N 180.228 1.740 0 30 ADAC in-vitro O=C(O)[C@@H]1CN[C@@H]2CCCC[C@@H]2C1 34253855 QTEVAKSTUJYKSC-HRDYMLBCSA-N 183.251 1.239 0 30 ADAC COC(=O)/C=C/[C@@H]1CCC(=O)C1 34567210 YTBSQIXNRCBMLK-MZTFZBDOSA-N 168.192 1.085 0 30 ADAC O=C(O)C(F)(F)Cc1ccccc1 107274607 WHXXGJROBAJWOW-UHFFFAOYSA-N 186.157 1.949 0 30 ADAC in-vitro Nc1ccn(C2CCC2)n1 144919590 DRAPDGUWMFFWOJ-UHFFFAOYSA-N 137.186 1.190 0 30 ADAC Cc1cc(C)c(CNN)cc1C 228900106 ZDBGSPJANCZCIU-UHFFFAOYSA-N 164.252 1.575 0 30 ADAC COc1ccc2c(c1)[C@@H](CO)CO2 238354421 NFICUVVBPXGEAJ-ZETCQYMHSA-N 180.203 1.164 0 30 ADAC N#CC=NNc1ccccc1C(=O)O 308667020 SXHRQSMWKWGOKP-UHFFFAOYSA-N 189.174 1.306 0 30 ADAC COc1cc(C[C@H]2CO2)ccc1O 5999106 WQAPNRUAKQGQLB-QMMMGPOBSA-N 180.203 1.342 0 30 ADAC CC(C)[C@@]1(CC=O)C[C@H]1C(=O)O 39104454 BTVULRXHOVTDCU-IONNQARKSA-N 170.208 1.322 0 30 ADAC CC[C@H](C)OC(=O)[C@H]1CCCCN1 48265475 SXJAFBREGOXRND-DTWKUNHWSA-N 185.267 1.470 0 30 ADAC CC(C)(C)N1CCC[C@H](N)C1 57935327 MTKKOXBCEBJDOE-QMMMGPOBSA-N 156.273 1.208 0 30 ADAC CC(=O)Nc1ccccc1CN 70162332 AQBIIRHDGPBWRV-UHFFFAOYSA-N 164.208 1.104 0 30 ADAC O[C@]1(Cc2ccc(F)cc2)CCNC1 70650387 BJXMLTQXVRUPPK-NSHDSACASA-N 195.237 1.093 0 30 ADAC Cc1cc(C)c([C@@H](O)CO)c(C)c1 71498209 JXHICCPIVYTCHE-JTQLQIEISA-N 180.247 1.638 0 30 ADAC CC(C)(CN)C1(O)CCCC1 85898703 AGTYIPVCLTXEIC-UHFFFAOYSA-N 157.257 1.276 0 30 ADAC C1=CC2[C@@H]3C(CC1)[C@@H]23 100075683 NRLYGERJPCINJA-DWYQZRHDSA-N 106.168 1.828 0 30 ADAC CN1C[C@H]2CCC[C@H]1C2 146236765 XDHPCGWUBYKTIH-YUMQZZPRSA-N 125.215 1.491 0 30 ADAC F[C@@H]1CN[C@H](C(F)(F)F)C1 219237976 QDDKINDDOJXIML-IMJSIDKUSA-N 157.110 1.249 0 30 ADAC C1C[C@@H]([C@H]2CCNC2)C2(C1)OCCO2 2265364217 LWOXQGRULKQBHA-UWVGGRQHSA-N 197.278 1.139 0 30 ADAC O=C(O)C=CC(=O)OC1CCCCC1 31350326 ZMQWRASVUXJXGM-UHFFFAOYSA-N 198.218 1.503 0 30 ADAC N[C@H]1C[C@H]1Cc1ccccc1 32156541 YDILPQKPMIOWTJ-ZJUUUORDSA-N 147.221 1.576 0 30 ADAC N#CNc1ccc(F)cc1 32174126 LIBMQHFYQQYKQQ-UHFFFAOYSA-N 136.129 1.719 0 30 ADAC in-vitro Clc1ccoc1 33506789 JPPBBGANXNRTBE-UHFFFAOYSA-N 102.520 1.933 0 30 ADAC CCOc1cnc(C)s1 34539612 BHAHRAUNIDYZBX-UHFFFAOYSA-N 143.211 1.850 0 30 ADAC CC(=O)[C@]1(C)C=C1C 39067003 JEEZNFTUCCXEPZ-SSDOTTSWSA-N 110.156 1.542 0 30 ADAC CCOc1cc(=O)[nH]c(C2CC2)n1 39121156 TZZYSMUICIXNIV-UHFFFAOYSA-N 180.207 1.046 0 30 ADAC Nc1cc(N)c(O)c(Cl)c1 39125605 AQJBLNAGBSEMDU-UHFFFAOYSA-N 158.588 1.210 0 30 ADAC CCCC(C)(C)CN 54634488 ZPRFOBABMGYPIP-UHFFFAOYSA-N 115.220 1.771 0 30 ADAC O=C(O)c1cnc([C@H]2CCCO2)s1 62201421 MEPUJIXKIDJYNN-RXMQYKEDSA-N 199.231 1.693 0 30 ADAC in-vitro Nc1cccn2cccc12 78640414 PTOZNPAYFZOFMR-UHFFFAOYSA-N 132.166 1.522 0 30 ADAC CCOC(OCC)C(=O)c1ccco1 86452744 KMFLPRWDUNXRIP-UHFFFAOYSA-N 198.218 1.861 0 30 ADAC O[C@@H](c1ncc[nH]1)C(F)(F)F 96336849 MKTAGPGPPNUHJX-VKHMYHEASA-N 166.102 1.005 0 30 ADAC O=C(O)[C@@]1(c2ccccc2)CCO1 258542121 NQOWHXPMOCWYJH-JTQLQIEISA-N 178.187 1.387 0 30 ADAC CC(C)COC(=O)c1ccncc1 2524990 BCCFADLFYUAUPC-UHFFFAOYSA-N 179.219 1.894 0 30 ADAC N[C@]1(C(=O)O)CCC[C@@H]2CCCC[C@H]21 5202736 OYOLNPDLMYVECC-IQJOONFLSA-N 197.278 1.759 0 30 ADAC CN[C@H]1CCC[C@H](C(C)=O)C1 34588127 DMAUBGHLCOKJDE-IUCAKERBSA-N 155.241 1.354 0 30 ADAC COC(=O)[C@@H]1C=C(C)CC1 39087264 NDEWWYBKQWBZKY-ZETCQYMHSA-N 140.182 1.516 0 30 ADAC COC(=O)C1=CC[C@@H](C)C=C1 39087741 NNHLOLDKJWNQBQ-ZETCQYMHSA-N 152.193 1.682 0 30 ADAC O=C1CCCC[C@@H]1CCCO 39189748 JPUCVMZNPZFTQD-MRVPVSSYSA-N 156.225 1.518 0 30 ADAC in-vitro C/C=C/c1[nH]ccc1C(=O)O 45795826 ZWHKMTLWEOZBLO-NSCUHMNNSA-N 151.165 1.746 0 30 ADAC O=C1NCCc2cccc(F)c21 71494632 KAFCPCDWCRMUFN-UHFFFAOYSA-N 165.167 1.112 0 30 ADAC C[C@@H]1C[C@H]([C@@H](C)O)CCO1 85658776 CJTODTMIXYJPPD-BWZBUEFSSA-N 144.214 1.182 0 30 ADAC CC[C@H](CO)N1C[C@@H]2C=CC=C[C@H]2C1 86014496 QUSZGXMATUWFNS-SDDRHHMPSA-N 193.290 1.431 0 30 ADAC CC(=O)[C@@](C)(N)c1ccccc1 114404872 CCCXMGQBMIIRCJ-SNVBAGLBSA-N 163.220 1.450 0 30 ADAC CN=[S@@](C)(=O)c1cccc(N)c1 201188919 XYYFPHNGTYRUHL-LBPRGKRZSA-N 184.264 1.355 0 30 ADAC COc1cccc2c1CN(C(N)=O)C2 630397505 WPFQNTMECMPGRH-UHFFFAOYSA-N 192.218 1.090 0 30 ADAC CN(CO)C(=O)C=Cc1ccccc1 2265228133 AODSDUZLHJEBGB-UHFFFAOYSA-N 191.230 1.108 0 30 ADAC CC(=O)Nc1cc(C2CC2)n[nH]1 166059 CSYMKKGYWKPGMS-UHFFFAOYSA-N 165.196 1.246 0 30 ADAC Cc1cccn1C 4689168 GNFLFHZJXXFDRA-UHFFFAOYSA-N 95.145 1.334 0 30 ADAC NNc1cccc2sc(N)nc12 5161748 VRMKCGYEAQPCHY-UHFFFAOYSA-N 180.236 1.164 0 30 ADAC Nc1cc(Cl)nc(=S)[nH]1 38978289 FXUDMQXADIQKFJ-UHFFFAOYSA-N 161.617 1.375 0 30 ADAC COC(=O)[C@]1(C)CCCC(=O)C1 39249183 PQCUJZSLGBLOSS-SECBINFHSA-N 170.208 1.309 0 30 ADAC COc1ccc(C)c(N)c1C 39289817 DBRPRHMYNICNTR-UHFFFAOYSA-N 151.209 1.894 0 30 ADAC NC1CCN(c2cccs2)CC1 43470582 QWGSAJHNEKGBAI-UHFFFAOYSA-N 182.292 1.676 0 30 ADAC NC[C@@H](c1ccccc1)c1ncc[nH]1 61613844 JGIPIESFTIMDNY-JTQLQIEISA-N 187.246 1.500 0 30 ADAC O=C(O)[C@@H]1CCCC[C@@H]1n1ccnc1 62757419 JAPIAPRYKDJVJZ-BDAKNGLRSA-N 194.234 1.699 0 30 ADAC C[C@@H](CO)N[C@H]1CC[C@@H](C)C1 70643057 DDJPNQYHUGFNRV-VGMNWLOBSA-N 157.257 1.145 0 30 ADAC Cc1ccc(C2(CN)COC2)cc1 76602274 SAEAOGXLFVPWOA-UHFFFAOYSA-N 177.247 1.222 0 30 ADAC CN(C)C[C@@H](N)C1CCCCC1 85798200 IXMISKMRXSRNAV-SNVBAGLBSA-N 170.300 1.456 0 30 ADAC C[C@@H]1C(=O)CC1(C)C 96328921 RBHDWADFCMPOCU-RXMQYKEDSA-N 112.172 1.622 0 30 ADAC OC[C@H]1CCCC[C@H]1F 108280524 DNYBVZRUZMOHQE-RNFRBKRXSA-N 132.178 1.507 0 30 ADAC COC(=O)/C=C/COCC(F)(F)F 238854423 NPHAQDSRNXIXHZ-UHFFFAOYSA-N 198.140 1.295 0 30 ADAC CC1(C2CC2)CNC1 259480930 XGEJGJDCDADAQV-UHFFFAOYSA-N 111.188 1.006 0 30 ADAC O=C(O)c1scc(F)c1F 2265384625 BPLRIXYAUTYVPX-UHFFFAOYSA-N 164.132 1.725 0 30 ADAC C[C@@H](NO)c1ccc(F)cc1 19728786 UDGVTTIVLBBJBC-ZCFIWIBFSA-N 155.172 1.866 0 30 ADAC in-vitro CC1(C2CC2)CCNCC1 23789527 SRRZYRBITLQSJY-UHFFFAOYSA-N 139.242 1.786 0 30 ADAC in-vitro O=Cc1cc(C=O)cc(C(=O)O)c1 33821534 BWSKREOJOWWAFH-UHFFFAOYSA-N 178.143 1.010 0 30 ADAC CCCOC(=O)[C@H]1CS1 39087588 WNMMVJWWTWYBRP-RXMQYKEDSA-N 146.211 1.055 0 30 ADAC CC[C@H](N)COCC1CC1 50181446 OYJPARFVZHZRAW-QMMMGPOBSA-N 143.230 1.150 0 30 ADAC Nc1ccccc1OC1CCNCC1 62128506 HDTOZNFEGAFECD-UHFFFAOYSA-N 192.262 1.400 0 30 ADAC CCO[C@H]1CCNC[C@H]1C 70046409 XXSOISDKFTYTJR-SFYZADRCSA-N 143.230 1.021 0 30 ADAC in-vitro COC(=O)[C@@H]1Cc2ccccc2CO1 138843868 IUKJDSZBRPJUGP-JTQLQIEISA-N 192.214 1.301 0 30 ADAC in-vitro Oc1ccn(-c2ccccc2F)n1 142130827 JNVZAUFYNZIBDP-UHFFFAOYSA-N 178.166 1.717 0 30 ADAC CN=[S@](C)(=O)c1cccc(N)c1 207096791 XYYFPHNGTYRUHL-GFCCVEGCSA-N 184.264 1.355 0 30 ADAC CCc1ncnc(CC)c1N 238287745 KAGOHQOBLVBFKH-UHFFFAOYSA-N 151.213 1.184 0 30 ADAC Cc1ccc(CO)c2c1CCC2 258064227 SXJYDOWLOAMWTB-UHFFFAOYSA-N 162.232 1.976 0 30 ADAC CCO[C@H](C)OC 2023386 MYCXIDKAJBXPCZ-RXMQYKEDSA-N 104.149 1.015 0 30 ADAC CC(=O)CC(C)(C)CC(=O)O 17412540 SLBXWQKHHZUDAY-UHFFFAOYSA-N 158.197 1.466 0 30 ADAC in-vitro CC[C@H](C)[C@H](C)NCCO 20596868 SZSJPMCSJJSSQL-YUMQZZPRSA-N 145.246 1.003 0 30 ADAC CCOC(=O)Cc1nc(C)c(C)s1 41041938 XUWPJYUWXVDIRE-UHFFFAOYSA-N 199.275 1.866 0 30 ADAC N[C@@H]1CC[C@@H]2CC[C@@H]21 104651509 BDTYDKAOLDKOBQ-LYFYHCNISA-N 111.188 1.134 0 30 ADAC OC[C@H]1C[C@@]12CC2(F)F 220381533 ZAVLRGAJDPFMOR-RFZPGFLSSA-N 134.125 1.024 0 30 ADAC O=C(O)C[C@@H]1CC[C@H]2COCC[C@H]2C1 723663247 QOGQTCZLCPNYDI-UTLUCORTSA-N 198.262 1.914 0 30 ADAC O=C(O)[C@@H]1[C@@H](F)[C@H]1c1ccccc1 2265385603 PCGMTOGPUHMVAH-CIUDSAMLSA-N 180.178 1.823 0 30 ADAC CC(=O)[C@@H]1CCS1 32163926 LHLNSXFHEGETML-YFKPBYRVSA-N 116.185 1.081 0 30 ADAC endogenous,in-man CC(C)[C@@H](O)C[C@H](O)C(C)C 34108982 CPHZAYIWNZNICS-IUCAKERBSA-N 160.257 1.410 0 30 ADAC COc1ccc2c(c1)SCC2=O 38856409 UXEJVCIWCVCHOZ-UHFFFAOYSA-N 180.228 1.984 0 30 ADAC O=C(O)C[C@H]1CCCOCC1 82405714 UKYPDNNXQZWWRJ-ZETCQYMHSA-N 158.197 1.278 0 30 ADAC Oc1cccc2c(Cl)n[nH]c12 95930307 VCPQAFCYQKRMRC-UHFFFAOYSA-N 168.583 1.922 0 30 ADAC Cc1cc2c(cc1O)CCC2=O 115074734 OMUNHVNFIJYFFA-UHFFFAOYSA-N 162.188 1.830 0 30 ADAC C[Si](C)(C)c1ccc(N)cc1 195984624 XZBZOTJKKCXYPA-UHFFFAOYSA-N 165.312 1.814 0 30 ADAC NC1CC(C2CC2)C1 215790994 LACXQZAFSAITAV-UHFFFAOYSA-N 111.188 1.134 0 30 ADAC CN(C)Cc1cccc(F)c1 1693774 PVWQBWUMBSZSPU-UHFFFAOYSA-N 153.200 1.887 0 30 ADAC C=C1C[C@@H]2C[C@H]1CC2=O 59054011 QRTSETZUOFFEBB-NKWVEPMBSA-N 122.167 1.542 0 30 ADAC Cc1cccc2c1oc(=O)n2C 62498508 JEGIAJUIQOJZPN-UHFFFAOYSA-N 163.176 1.440 0 30 ADAC CC1(C)CC[C@H](O)[C@H](CN)C1 82405853 GJPRLMIJSXDNSB-YUMQZZPRSA-N 157.257 1.132 0 30 ADAC Cc1ccncc1C(C)(C)C(=O)O 85442122 SCBIZGPQXWZEPR-UHFFFAOYSA-N 179.219 1.752 0 30 ADAC N[C@H]1CCC[C@@H](C(F)F)C1 95829024 VYZHFSHPTHUYEX-RITPCOANSA-N 149.184 1.769 0 30 ADAC CSCC1(C(=O)O)CC1 113228659 HSOAQEVFZVCXQW-UHFFFAOYSA-N 146.211 1.214 0 30 ADAC O=C1CC[C@@H](c2cccc(O)c2)N1 204551943 LPRLWJRKGHBGQD-VIFPVBQESA-N 177.203 1.343 0 30 ADAC O=C1[C@@H]2C=C[C@@H]2[C@H]2C[C@@H]12 306352836 ADXLIAGMLNOWRF-BDVNFPICSA-N 120.151 1.007 0 30 ADAC CC(=O)c1c(C2CC2)cnn1C 575462073 XXQKCENMKMYVBZ-UHFFFAOYSA-N 164.208 1.500 0 30 ADAC CCCc1cc(=O)oc2[nH]nc(C)c12 91823 QFOXJOIZUGCKBZ-UHFFFAOYSA-N 192.218 1.777 0 30 ADAC NC(=O)C12CCCC(CCC1)C2 136310 WWUUCPQLPWUUNO-UHFFFAOYSA-N 167.252 1.832 0 30 ADAC CN(C)c1cccc2[nH]cnc12 13547977 CZGZMSQNEUZOFY-UHFFFAOYSA-N 161.208 1.629 0 30 ADAC CNC(=O)[C@H]1Cc2ccccc21 39065623 LSEMRZAQFDCQMN-VIFPVBQESA-N 161.204 1.072 0 30 ADAC CCOC(=O)N1CC=CCS1 39139317 JBYKLUQXJLOQBK-UHFFFAOYSA-N 173.237 1.663 0 30 ADAC c1cnc2c(c1)N=NC2 72230798 NNZINEIWWWUNNK-UHFFFAOYSA-N 119.127 1.679 0 30 ADAC C[C@@H]1C[C@@H](C)C1C(=O)O 104711877 SVZPBNNIXYMEPB-RFZPGFLSSA-N 128.171 1.363 0 30 ADAC OCC12C[C@@H]3CC(C[C@H](C3)C1)[C@@H]2O 144911165 PUFOBDWCLXCAPH-LUZJOVDZSA-N 182.263 1.166 0 30 ADAC CN(C)C1CC2(CCNCC2)C1 675070400 XGCLNELYQXTWQD-UHFFFAOYSA-N 168.284 1.080 0 30 ADAC CCC(N)(CC)CCC(=O)O 721834295 VXLAQVUBYOPLIY-UHFFFAOYSA-N 159.229 1.369 0 30 ADAC CN(N)c1nc2ccccc2s1 32299697 XMBLEHYSCJNOHQ-UHFFFAOYSA-N 179.248 1.606 0 30 ADAC CCOC(=O)CCCn1ccnc1C 33884009 WBOLHIIQVPGIJV-UHFFFAOYSA-N 196.250 1.535 0 30 ADAC C/C=C1\[C@@H](C(=O)OC)[C@H]1C 39087286 YXGMVKWXIQDJBF-MBZKLQCLSA-N 140.182 1.372 0 30 ADAC O=C1CCNC12CCCCC2 39473148 RUZXCWLXDOUHDG-UHFFFAOYSA-N 153.225 1.252 0 30 ADAC COC[C@H](N)CC(C)C 49672292 CMMWLDUVRGBDBR-SSDOTTSWSA-N 131.219 1.006 0 30 ADAC Cc1cccc2c(CCN)cn(C)c12 68576876 DFKIETDRDXWUSE-UHFFFAOYSA-N 188.274 1.988 0 30 ADAC CO[C@@H]1CCC[C@@H](CC(=O)O)C1 75562755 MYLWVYKTJDCPBI-HTQZYQBOSA-N 172.224 1.666 0 30 ADAC in-vitro O=C(O)C[C@@H]1OCc2ccccc21 82397967 KZKFZQZGPQUAKR-VIFPVBQESA-N 178.187 1.733 0 30 ADAC C[C@@H](N)c1cccc(S(C)(=O)=O)c1 82912010 OZXBHQHDKSSLMS-SSDOTTSWSA-N 199.275 1.110 0 30 ADAC OCc1ccn(-c2ccc(F)cc2)n1 84179385 LKXJHNJPHMJOFY-UHFFFAOYSA-N 192.193 1.504 0 30 ADAC Cn1nc(C2CCCC2)cc1C(=O)O 84454888 ZEXXLDYRWBIXID-UHFFFAOYSA-N 194.234 1.776 0 30 ADAC O=C(O)[C@@H]1Cc2ccc(F)cc21 98210218 FECFIGBNSKXRJS-MRVPVSSYSA-N 166.151 1.550 0 30 ADAC in-vitro C[C@H](CC(C)(F)F)C(=O)O 575557778 JXXNCQQYDYGIET-SCSAIBSYSA-N 152.140 1.752 0 30 ADAC COC(=O)C1(C[C@@H]2CO2)CCCC1 669372748 YIXKXQOWANRXTJ-MRVPVSSYSA-N 184.235 1.509 0 30 ADAC CC(C)C[C@@H](CC(=O)O)C(=O)O 2392198 PIYZBBVETVKTQT-LURJTMIESA-N 174.196 1.208 0 30 ADAC in-vitro CCCCC[C@H](O)COC(=O)CC 5820877 SPSUSSKQSQLWFK-VIFPVBQESA-N 188.267 1.881 0 30 ADAC Cn1cnnc1C1CCC1 23908267 VGHSKSBRYFQPDJ-UHFFFAOYSA-N 137.186 1.083 0 30 ADAC in-vitro CC(C)=C(C)C(=O)O 32184473 UAXOELSVPTZZQG-UHFFFAOYSA-N 114.144 1.427 0 30 ADAC in-vitro Cc1cncc(C(C)C)n1 34427831 QSLRSJBWLFFNIS-UHFFFAOYSA-N 136.198 1.908 0 30 ADAC COC(=O)CCc1ccc(O)c(C)c1 34561763 DKFGHMUHASBXES-UHFFFAOYSA-N 194.230 1.806 0 30 ADAC in-vitro O=C1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12 36447798 ALLCQFOCFFLGDR-UTSKPXGSSA-N 136.194 1.622 0 30 ADAC COc1csc(Br)n1 37594123 OYZSBVWESQQMCK-UHFFFAOYSA-N 194.053 1.914 0 30 ADAC COC1=NCCCCCC1 39193120 CMDBTEDONMQAII-UHFFFAOYSA-N 141.214 1.995 0 30 ADAC in-vitro CC[C@H](N)CC(F)(F)F 42315553 ZANWWERUZKUGLP-BYPYZUCNSA-N 141.136 1.676 0 30 ADAC in-vitro NNc1cc(F)c(F)c(F)c1 44564074 XBHDRYVDGKJDJL-UHFFFAOYSA-N 162.114 1.390 0 30 ADAC in-vitro CCOC(=O)c1oc([C@@H](C)N)nc1C 238287363 FPRROMGKAODOOB-RXMQYKEDSA-N 198.222 1.179 0 30 ADAC COC(=O)CC[C@@H](C)SC 307406212 CZDVRXFTROITCF-ZCFIWIBFSA-N 162.254 1.691 0 30 ADAC COc1cc(F)c(C=O)c(F)c1F 307451802 TWONBAXIZWSABN-UHFFFAOYSA-N 190.120 1.925 0 30 ADAC CC/C=C\CCOC(=O)CC(C)=O 38633626 JCPGKFSGEPVXMI-PLNGDYQASA-N 184.235 1.865 0 30 ADAC CCONC(=O)OC(C)(C)C 60287976 HZDXVYCENFYZSA-UHFFFAOYSA-N 161.201 1.463 0 30 ADAC CS[C@H]1CCC(=O)C1 82819858 HNXDUCKJAPPFNF-LURJTMIESA-N 130.212 1.471 0 30 ADAC CC(C)(C)O[C@H]1C[C@@H](N)C1(C)C 85523100 XBYKLHIJRIEJOA-SFYZADRCSA-N 171.284 1.927 0 30 ADAC CC[C@]1(C(=O)O)CCC[C@H]1O 148169690 CVVWRZXUNAHARU-SVRRBLITSA-N 158.197 1.012 0 30 ADAC CC(C)OB1OCC[C@H](C)O1 196509108 ZZLRDDVPTNBFFI-ZETCQYMHSA-N 158.006 1.222 0 30 ADAC CC[C@@]1(C(=O)O)CCCCO1 213769592 RXPVBIIQHCWDDV-QMMMGPOBSA-N 158.197 1.420 0 30 ADAC CCOC(=O)[C@]1(C)CCCOC1 306538592 PCRNJLHGBDSECS-SECBINFHSA-N 172.224 1.366 0 30 ADAC COC(=O)Cc1ccnc(F)c1F 306837099 UYDQBHKVWSWFML-UHFFFAOYSA-N 187.145 1.075 0 30 ADAC FC(F)(F)C12CNCC(C1)C2 2265385729 KNGSRQFQJAFZQJ-UHFFFAOYSA-N 165.158 1.548 0 30 ADAC CC[C@](C)(Cl)C(=O)O 1995831 NZZYVDKRZFWNRJ-YFKPBYRVSA-N 136.578 1.479 0 30 ADAC CCN(CC)[C@H]1CCCC[C@@H]1O 2382850 DAWVZTZTFCFKJZ-UWVGGRQHSA-N 171.284 1.632 0 30 ADAC CO[C@@H]1CCCC[C@@H]1N(C)C(C)=O 8306929 QZYGBDMXRSXRAB-VHSXEESVSA-N 185.267 1.422 0 30 ADAC CN[C@@H](CCCO)c1cccnc1 22062582 DAUCYRIVLLXANE-JTQLQIEISA-N 180.251 1.115 0 30 ADAC in-vitro COC[C@H](C)[C@H](O)[C@@H](C)[C@@H](C)OC 32211026 COXXWAIPCWHQKL-QEYWKRMJSA-N 190.283 1.301 0 30 ADAC C=C=C[C@H](C)C(C)=O 39066969 YKDYYUZONCSZPE-LURJTMIESA-N 110.156 1.553 0 30 ADAC C1CCPC1 64622644 GWLJTAJEHRYMCA-UHFFFAOYSA-N 88.090 1.459 0 30 ADAC in-vitro Cc1cc(Cl)ccc1[C@@H](N)C(=O)O 104492635 ICOCVWCRIQFZGZ-MRVPVSSYSA-N 199.637 1.733 0 30 ADAC C[C@@H](O)[C@@H]1Cc2ccccc2CN1 218891983 AWXQGNNJUXZPRU-KCJUWKMLSA-N 177.247 1.082 0 30 ADAC CC(=O)c1c(F)cncc1F 306431375 NECQDUNGSZVAFS-UHFFFAOYSA-N 157.119 1.562 0 30 ADAC OCc1ncoc1C(F)F 606243674 MTANIKHKJFPCEE-UHFFFAOYSA-N 149.096 1.105 0 30 ADAC CC(=O)NC1CCC(CC(=O)O)CC1 880 WFVBDJQHTIBXHZ-UHFFFAOYSA-N 199.250 1.156 0 30 ADAC in-vitro CCCO[C@H](C)OCC 2035338 XKPTXCDASJWOLK-SSDOTTSWSA-N 132.203 1.796 0 30 ADAC Cc1cc(Cl)c(N)cc1N 6069815 MYFJHUCULJNTOF-UHFFFAOYSA-N 156.616 1.813 0 30 ADAC CCC[C@@H]1CC=CC(=O)O1 13480226 ZFFLYUGDQAHVSE-SSDOTTSWSA-N 140.182 1.658 0 30 ADAC COC(=O)CC[C@H]1CCC[C@H](O)C1 32174073 ALNISZMNKBCWPQ-BDAKNGLRSA-N 186.251 1.491 0 30 ADAC C[C@@H](O)[C@H]1CC=CCC1 38611712 ZBTVKVSHKXTLBJ-SFYZADRCSA-N 126.199 1.724 0 30 ADAC Fc1ccc(S)nc1 41045255 SIOJPOJBJKVYCE-UHFFFAOYSA-N 129.159 1.509 0 30 ADAC CCP1(=O)CCC(=O)CC1 48523760 CJAIWFRTLGRQDO-UHFFFAOYSA-N 160.153 1.732 0 30 ADAC Cn1cc([C@H]2CCC[C@H]2C(=O)O)cn1 87926971 JYQAKKNIEBIHOL-RKDXNWHRSA-N 194.234 1.388 0 30 ADAC c1cc(-n2cnnc2)c2nc[nH]c2c1 95922863 FZTPAILXVRFGNS-UHFFFAOYSA-N 185.190 1.144 0 30 ADAC C1C[C@@H]2[C@@H]3CC[C@H]3[C@H]2N1 100076817 BFQNQSGCJNTJNV-WCTZXXKLSA-N 123.199 1.004 0 30 ADAC C[C@@H]1CNCC[C@@]12CCCN(C)C2 134373161 BHFAUCTWMHSJLO-GHMZBOCLSA-N 182.311 1.328 0 30 ADAC CC(=O)c1ccn(C(C)(C)C)n1 202190195 LSFOAQWDEUACDU-UHFFFAOYSA-N 166.224 1.841 0 30 ADAC CCn1cc([C@@H]2OCCC[C@H]2N)cn1 234222472 FDJXCDSWLWZOIE-ZJUUUORDSA-N 195.266 1.082 0 30 ADAC CC(C)(C)OCC1CNC1 258021339 PXFRDCTYODEIRI-UHFFFAOYSA-N 143.230 1.021 0 30 ADAC CCc1nn(C2CC2)cc1C(=O)O 642883959 UPVVIKXCJGABTH-UHFFFAOYSA-N 180.207 1.479 0 30 ADAC CCCC[C@@H](C)C(=O)OC 2578925 NCFJODHIQVLMQF-SSDOTTSWSA-N 144.214 1.986 0 30 ADAC c1nc(C[C@@H]2CCCCN2)c[nH]1 4626945 DLZVJIHUEYGTJF-QMMMGPOBSA-N 165.240 1.094 0 30 ADAC O[C@H]1CCCC[C@@]12CCCNC2 5843102 POCJOGNVFHPZNS-UWVGGRQHSA-N 169.268 1.291 0 30 ADAC COCC(C)(C)CCN 62498423 BORAAWRIHXYQJG-UHFFFAOYSA-N 131.219 1.008 0 30 ADAC CN(C)CC[C@@H](N)c1cccnc1 83964143 NWCMKNZDDIKUAI-SNVBAGLBSA-N 179.267 1.033 0 30 ADAC Fc1ccc2c(c1)OCCNC2 107121128 MCVXZLUQBPRIOC-UHFFFAOYSA-N 167.183 1.308 0 30 ADAC in-vitro Cc1ccc(N(C)C(=O)[C@@H](C)O)cc1 199545004 PKPDYKTXNKIKNZ-SECBINFHSA-N 193.246 1.339 0 30 ADAC COc1nccc(F)c1C=O 214934529 SIGSQACQTHYSJS-UHFFFAOYSA-N 155.128 1.042 0 30 ADAC in-vitro Nc1nc2cc(Cl)ncc2s1 238608356 UZHJCOCMAQFZRS-UHFFFAOYSA-N 185.639 1.927 0 30 ADAC C[C@@H](N)CC(C)(F)F 257822968 FNNGSJSDHUFVPD-SCSAIBSYSA-N 123.146 1.379 0 30 ADAC c1ccc2c(c1)ccn1nnnc21 68738 COMOPPWHAFYNPA-UHFFFAOYSA-N 170.175 1.278 0 30 ADAC O=[P@@H](O)[C@H](O)[C@@H]1CC=CCC1 3598313 DSBHGCYOYNEWJN-RQJHMYQMSA-N 176.152 1.128 0 30 ADAC in-man C1COC2OCCCC2C1 24181330 DKLQRBQSFXEHMZ-UHFFFAOYSA-N 142.198 1.550 0 30 ADAC CC(C)OP(C)O 34065213 YIZNYMADIRZRAL-UHFFFAOYSA-N 122.104 1.345 0 30 ADAC CC(C)Nc1ccn(C)n1 37471923 CQIJMWBPQZOTKT-UHFFFAOYSA-N 139.202 1.240 0 30 ADAC in-vitro O=C(O)C12CCC3C[C@H]1[C@H]2C3 39066212 MPZIXDANSGZZPQ-JDFUCDQSSA-N 152.193 1.507 0 30 ADAC CCOC(=O)Nc1oc(C)nc1C 39125858 YNSAFEHXWGDMBM-UHFFFAOYSA-N 184.195 1.860 0 30 ADAC Cc1cc(-c2nc3ncccc3[nH]2)n[nH]1 45815020 KZFCUDHJIZYPEC-UHFFFAOYSA-N 199.217 1.656 0 30 ADAC C[C@@H]1CSC[C@@H](C)N1 74942242 BFJTWSMISPCLAO-PHDIDXHHSA-N 131.244 1.100 0 30 ADAC in-vitro COc1ccc2c(n1)CCC2=O 85224838 LXYRQPUQALGHEN-UHFFFAOYSA-N 163.176 1.219 0 30 ADAC N[C@@H]1CCc2cc(O)ccc21 88189406 BYWKFVGAEAECSB-SECBINFHSA-N 149.193 1.338 0 30 ADAC Clc1nccc2c1CNCC2 95763869 VXHFRVZFAUQQQX-UHFFFAOYSA-N 168.627 1.381 0 30 ADAC NC(=O)c1cscc1Cl 96190588 BMWVMRNRAVINLB-UHFFFAOYSA-N 161.613 1.500 0 30 ADAC O=C1C[C@H]2C[C@H]1[C@H]1CC=C[C@H]12 100062182 BNISRVGIGGHBIM-XGEHTFHBSA-N 148.205 1.788 0 30 ADAC C[C@H]1CNc2c(O)cccc2C1 219365776 ZCZDBNLDVLDFPO-SSDOTTSWSA-N 163.220 1.996 0 30 ADAC OCc1nc(Cl)c(Cl)s1 238730309 MZGCWDFWSQKJPK-UHFFFAOYSA-N 184.047 1.942 0 30 ADAC CO[C@@H]1C[C@H](CN)C12CCC2 306223776 ZVBGDGWTDBKKFO-HTQZYQBOSA-N 155.241 1.150 0 30 ADAC O=C(O)[C@H]1CCCC2(CCC2)O1 306336723 UEFGEYGGAAVULW-SSDOTTSWSA-N 170.208 1.563 0 30 ADAC COC(=N)c1cc(OC)cc(OC)c1 37928047 KHSWGQIHHZOSIM-UHFFFAOYSA-N 195.218 1.676 0 30 ADAC Cc1ccc(O[C@H](C)CN)cn1 50211957 XRBLHDYFMYBHJK-MRVPVSSYSA-N 166.224 1.116 0 30 ADAC O=C(O)C1(c2ccsc2)CC1 82401998 HWYUMIKAWWLEFY-UHFFFAOYSA-N 168.217 1.864 0 30 ADAC CCOC(=N)CC1CC1 82703701 AXZRNJCKUXCXED-UHFFFAOYSA-N 127.187 1.800 0 30 ADAC NCC1(c2ccccn2)CCC1 82856161 RDWGGRZPPAFBSK-UHFFFAOYSA-N 162.236 1.462 0 30 ADAC in-vitro N[C@H]1CCCCC[C@H]1F 88611419 ZRWYGOIICXWZNW-RQJHMYQMSA-N 131.194 1.616 0 30 ADAC NCC/C=C/Br 219439051 LCTZEIZULBLKJN-HNQUOIGGSA-N 150.019 1.244 0 30 ADAC C1=C[C@@H]2N=CC3=NCCCN3[C@H]2C=C1 223497320 JNFCIUIAZQMGJG-UWVGGRQHSA-N 187.246 1.038 0 30 ADAC CN(C)[S@](=N)(=O)c1ccc(N)cc1 950757285 PJCZUZJRJCJFGC-ZDUSSCGKSA-N 199.279 1.151 0 30 ADAC N[C@@H]1CCCCCC[C@H]1O 5124745 DUJAFYDYPPBLOY-HTQZYQBOSA-N 143.230 1.029 0 30 ADAC Cc1cc(C)sn1 32136520 BAEACXLWSZGCAZ-UHFFFAOYSA-N 113.185 1.760 0 30 ADAC O=C1CCO[C@@H]2CCCC[C@H]12 38643043 OEUIHCUJHMNEON-VXNVDRBHSA-N 154.209 1.535 0 30 ADAC C=Cn1ccc(C(C)=O)c1 39068691 NJLIQQMUHAKJAE-UHFFFAOYSA-N 135.166 1.791 0 30 ADAC Fc1ccc2c(c1)CCNCC2 39088236 SHDMCTOVONAMKO-UHFFFAOYSA-N 165.211 1.514 0 30 ADAC in-vitro CCOc1c(C)ccnc1N 59441980 QLCMURZSLHWJDJ-UHFFFAOYSA-N 152.197 1.371 0 30 ADAC COC(=O)[C@@H](CN)C1CCCCCC1 80654547 RVWZYZQVGVNNIT-JTQLQIEISA-N 199.294 1.705 0 30 ADAC CNc1cc(Cl)cc(CO)c1 88613643 UKMOSTVWMFPICF-UHFFFAOYSA-N 171.627 1.874 0 30 ADAC in-vitro COC(=O)CC1(C)CC1 114183404 LEWAQEZLIHKFJR-UHFFFAOYSA-N 128.171 1.350 0 30 ADAC C[C@H](O)CN[C@@H]1CCC[C@H]1C 128203918 RTCHTYFCIQYJIA-HRDYMLBCSA-N 157.257 1.145 0 30 ADAC Cc1cc(F)c(CN)c(F)c1 238524553 JXZDZCDZDKZOAW-UHFFFAOYSA-N 157.163 1.732 0 30 ADAC C[C@@H]1NC[C@@H](C)OC1(C)C 307376614 WCONOGJLGNIZNP-RQJHMYQMSA-N 143.230 1.162 0 30 ADAC COC(=O)[C@H]1C[C@@H](C2CC2)CC1=O 685959375 NLCVXYQHHCOIPA-SFYZADRCSA-N 182.219 1.165 0 30 ADAC OC[C@@H]1CC2(CCC2)CCO1 2265384538 QDOWLNSHLKCNJN-QMMMGPOBSA-N 156.225 1.328 0 30 ADAC CCOC(=O)CCN1CCC[C@H](C)C1 389647 AATMBDYQEPKVEN-JTQLQIEISA-N 199.294 1.672 0 30 ADAC CC/C=C/C=C/C(=O)O 2018107 GYTGOLDQGRPDNF-VNKDHWASSA-N 126.155 1.593 0 30 ADAC COc1ccc([C@@H](C)CO)cc1 2032455 VIPNDDUFWVYIPH-QMMMGPOBSA-N 166.220 1.791 0 30 ADAC in-vitro OC[C@H]1CCC(c2ccccc2)=NO1 21997996 IOWVERTXXZRALE-SNVBAGLBSA-N 191.230 1.562 0 30 ADAC O=C(O)CSCC(F)(F)F 22218675 POXITAGQJNFHGQ-UHFFFAOYSA-N 174.143 1.367 0 30 ADAC in-vitro CC[C@H](N)c1nc(C(F)(F)F)c[nH]1 36872368 QWADNMZUVUMYND-BYPYZUCNSA-N 193.172 1.838 0 30 ADAC CCc1n[nH]c(Cl)c1C(=O)O 82399249 SIMOVTFGQWYFFT-UHFFFAOYSA-N 174.587 1.324 0 30 ADAC in-vitro OC[C@H]1CCOc2ccccc21 82557103 JCIBYIVDOVFNJS-MRVPVSSYSA-N 164.204 1.545 0 30 ADAC in-vitro Cc1ccncc1CNCC1CC1 135428782 NIIIEYYKBSWLPK-UHFFFAOYSA-N 176.263 1.890 0 30 ADAC O=c1cccccc1F 196325605 QBHNDVMIBNXFLX-UHFFFAOYSA-N 124.114 1.186 0 30 ADAC C1CSC2(CNC2)SC1 199945366 FLHSQOMQQMKUAV-UHFFFAOYSA-N 161.295 1.156 0 30 ADAC NC[C@H]1CCCCCC[C@H]1O 2511721 NTZFMGQNHBKVNN-RKDXNWHRSA-N 157.257 1.276 0 30 ADAC CCC(=O)Nc1ccc(Cl)nn1 21300486 AWBPFGGHADAXHC-UHFFFAOYSA-N 185.614 1.479 0 30 ADAC CC(=O)C[C@@H]1CCCCO1 34111933 PJAGGQUSOXCAEA-QMMMGPOBSA-N 142.198 1.535 0 30 ADAC CN1CCC[C@@H]1C(=O)C(C)(C)C 34179584 YHJUWSGGINNOKZ-MRVPVSSYSA-N 169.268 1.696 0 30 ADAC COC(=O)[C@@H](O)CC1CCCCC1 34189406 DQWADVKQCYOJTK-VIFPVBQESA-N 186.251 1.491 0 30 ADAC in-vitro Cc1ccc(CNC2CC2)cn1 36947982 ZHZXTKHHFZWHJJ-UHFFFAOYSA-N 162.236 1.642 0 30 ADAC in-vitro COc1cccc(C[C@H](N)C2CC2)c1 38129403 ZPKBWZXQODCLMX-LBPRGKRZSA-N 191.274 1.975 0 30 ADAC in-vitro O=C[C@@H]1CC[C@@H]2CC(=O)C[C@@H]12 39062343 UYVRYNMQFVKYPW-BKPPORCPSA-N 152.193 1.191 0 30 ADAC CCCCN1CCN(C)CC1 39113522 PKDQMOKKIZEPQO-UHFFFAOYSA-N 156.273 1.034 0 30 ADAC C[C@H]1CN(c2ccccn2)C[C@H](C)N1 39115457 BUEOWUQWTBKNCT-UWVGGRQHSA-N 191.278 1.268 0 30 ADAC CCC(=O)Nc1cccc(OC)n1 39139494 KTLGLMQYHZYCCX-UHFFFAOYSA-N 180.207 1.439 0 30 ADAC COC(=O)[C@@H]1CCCCC(=O)C1 39401046 KNOYEWHQWMVNPM-SSDOTTSWSA-N 170.208 1.309 0 30 ADAC O=C(O)c1ccnc2c(Cl)c[nH]c12 44713035 UAFNSWUBMGTOQA-UHFFFAOYSA-N 196.593 1.915 0 30 ADAC CC(C)c1nc(N)ns1 70651520 QGXXNRYSKCUSPR-UHFFFAOYSA-N 143.215 1.244 0 30 ADAC CCOC(=O)[C@@H]1CC[C@H](O)C[C@@H]1C 196364897 ILXBUMBOKFXCKR-XHNCKOQMSA-N 186.251 1.347 0 30 ADAC COC(=O)c1cc(N)c(C)cc1O 212904105 XFQYOOCQLDBSEM-UHFFFAOYSA-N 181.191 1.069 0 30 ADAC O[C@@]12CC[C@@H]3CC[C@H](CC1)N32 307119701 GRVKAFMYXDZTFD-AYMMMOKOSA-N 153.225 1.096 0 30 ADAC C[C@]1(CCO)C[C@@]1(F)Cl 307369578 OTFVCYBXAGQFHI-WDSKDSINSA-N 152.596 1.683 0 30 ADAC Cc1nnc(-c2ccc(CN)cc2)o1 26340331 SBNUQIHHPTZLSV-UHFFFAOYSA-N 189.218 1.504 0 30 ADAC CC[C@H](O)c1ccccn1 34781166 OBUPVPZCSVEBQN-QMMMGPOBSA-N 137.182 1.525 0 30 ADAC in-vitro Cc1nc2cc(C(=O)O)cnc2s1 40449326 ZMOVNBGEVRHQBL-UHFFFAOYSA-N 194.215 1.698 0 30 ADAC CC(C)N[C@H]1CCCNCC1 82666751 OCXRDTCFZFNLFS-VIFPVBQESA-N 156.273 1.127 0 30 ADAC Nc1ccc2c(c1)O[C@@H](C(=O)O)CC2 95642115 QDOPZEZNIWUSFG-MRVPVSSYSA-N 193.202 1.047 0 30 ADAC CNc1cc(N)c(N)cc1C 95930795 NMELCDHMSQSBFE-UHFFFAOYSA-N 151.213 1.201 0 30 ADAC COC(=O)C(C)(C)C(F)F 261011857 WKHWAGUPQBZUCI-UHFFFAOYSA-N 152.140 1.451 0 30 ADAC O=C(O)c1conc1[C@H]1CCCO1 575471112 HHLUUXDUIMTVQV-ZCFIWIBFSA-N 183.163 1.224 0 30 ADAC C[C@@H]1CC(=O)[C@@H](C)C1 6037927 UKJQTRVEZWBIRE-WDSKDSINSA-N 112.172 1.622 0 30 ADAC in-vitro CNCc1nc2c([nH]1)CCCC2 39133087 VNJQEPQWJNDJHZ-UHFFFAOYSA-N 165.240 1.008 0 30 ADAC O[C@]1(c2ccccc2)CCCNCC1 62716694 GZMDKKZLUIYOFP-GFCCVEGCSA-N 191.274 1.648 0 30 ADAC c1ccc2[nH]c(-c3cn[nH]c3)nc2c1 62778023 KNPMWQGAFZKQTE-UHFFFAOYSA-N 184.202 1.953 0 30 ADAC NCc1cccc(Cl)c1N 82632197 DSCHJWJEEYAUMB-UHFFFAOYSA-N 156.616 1.381 0 30 ADAC C[C@H](N)c1ccc([S@](C)=O)cc1 83255471 HXQQCOSSICGIMN-JVXZTZIISA-N 183.276 1.444 0 30 ADAC Clc1n[nH]c2ccncc12 95628666 BUBPUTROLDBJKC-UHFFFAOYSA-N 153.572 1.611 0 30 ADAC O=C1C[C@H]2C[C@H]1[C@@H]1CC=C[C@@H]21 100062178 BNISRVGIGGHBIM-XAVMHZPKSA-N 148.205 1.788 0 30 ADAC COC(=O)[C@]1(C)[C@H]2C=C[C@@]21C 100238308 FFHFWUYSIHEVKH-XVYDVKMFSA-N 152.193 1.372 0 30 ADAC CC(C)(O)c1n[nH]c2c1CCC2 212256719 LNPQKHZFJXEEDU-UHFFFAOYSA-N 166.224 1.126 0 30 ADAC CCOC(=O)[C@@H]1[C@@H](C)CCC[C@H]1O 306641417 MCDNIGYEPWINQO-DJLDLDEBSA-N 186.251 1.347 0 30 ADAC N[C@@H]1CCC[C@@]12CCCCO2 536953261 GKCPQWUFBKCOJZ-BDAKNGLRSA-N 155.241 1.437 0 30 ADAC C[C@H](O)Cn1cc2ccccc2n1 2265385137 GLXLMUDMINWGFS-QMMMGPOBSA-N 176.219 1.417 0 30 ADAC NCC[C@H]1CC(F)(F)C1(F)F 2265385765 QPCNUIYXLLDPFY-BYPYZUCNSA-N 171.137 1.626 0 30 ADAC O[C@@H]1OCc2ccccc21 34566635 GPKWWXXWOOETJV-MRVPVSSYSA-N 136.150 1.208 0 30 ADAC CC(C)Oc1ncccn1 39053733 FKDNPZHPGHSSGY-UHFFFAOYSA-N 138.170 1.264 0 30 ADAC C1CC([C@H]2CCNC2)C1 88117593 DSLUAYIIWZYURE-QMMMGPOBSA-N 125.215 1.396 0 30 ADAC O=Cc1nnc(-c2ccccc2)o1 1557350 AVIIWDALERTCOC-UHFFFAOYSA-N 174.159 1.549 0 30 ADAC NC(C1CCC1)C1CCC1 23886536 VWHSNGZQBUUEBK-UHFFFAOYSA-N 139.242 1.914 0 30 ADAC in-vitro O[C@@H]1CCC[C@H]1Oc1ccccc1 37695678 AXHUIGRWVHNKNK-GHMZBOCLSA-N 178.231 1.979 0 30 ADAC COC(=O)[C@@H](C)Nc1ccc(F)cc1 37956190 GMIYZSFSDFREPD-SSDOTTSWSA-N 197.209 1.799 0 30 ADAC O=C(O)C[C@H]1CCCC[C@H]1F 44375749 QDKLOKBBYKZQMJ-RNFRBKRXSA-N 160.188 1.989 0 30 ADAC CC(C)Oc1ccnc(N)c1 72192454 DSHKMXFMZNUEHE-UHFFFAOYSA-N 152.197 1.451 0 30 ADAC CC(C)N1CCC[C@@H](N)CC1 76592039 NPTFUEOXDCOHHR-SECBINFHSA-N 156.273 1.208 0 30 ADAC NCC[C@@H]1CCC(F)(F)C1 95829053 SPTONTYLFFKABR-LURJTMIESA-N 149.184 1.771 0 30 ADAC CSCC1(N)CCCC1 95924519 ZIVBTGWHJMGDCD-UHFFFAOYSA-N 145.271 1.621 0 30 ADAC CC[C@@]1(C)CCC(=O)O1 137547759 MJFDQFVZHVJKFU-ZETCQYMHSA-N 128.171 1.492 0 30 ADAC N#Cc1nc(F)cnc1Cl 149211059 WLSDQWWLYQGWHT-UHFFFAOYSA-N 157.535 1.141 0 30 ADAC C[C@@H]1CC[C@H](C(N)=O)C[C@H]1C 256257204 FXZROTIJYBRGMJ-PRJMDXOYSA-N 155.241 1.544 0 30 ADAC CC(C)OC[C@H](C)OC[C@@H](C)O 5760890 FWYJECFVUAJCPF-BDAKNGLRSA-N 176.256 1.197 0 30 ADAC CC(C)Nc1cncnc1 39120963 ARFGKTYTQMYPCY-UHFFFAOYSA-N 137.186 1.297 0 30 ADAC Cc1cc(N)nn1[C@H](C)C1CC1 54404753 SUBOZXJOQFRDNB-SSDOTTSWSA-N 165.240 1.745 0 30 ADAC in-vitro Cc1noc([C@H](O)c2ccccc2)n1 75769073 ASOQZCFXVZTJLT-SECBINFHSA-N 190.202 1.460 0 30 ADAC in-vitro Clc1csc(C2OCCO2)n1 88611562 ZOYSKPSGMACJQL-UHFFFAOYSA-N 191.639 1.842 0 30 ADAC in-vitro COC(=O)c1n[nH]c2cccc(F)c12 96306735 CRZHEJHYCVPWEC-UHFFFAOYSA-N 194.165 1.489 0 30 ADAC in-vitro O[C@@H]1C[C@@H]2CC[C@H](C1)N=N2 100097870 OOWIDYRSIMVROG-ZMONIFLSSA-N 140.186 1.124 0 30 ADAC CC1(NN)CCCCC1 104551366 CYYLACVORCMZLZ-UHFFFAOYSA-N 128.219 1.173 0 30 ADAC CO[C@@H](C(=O)O)c1ccccc1F 107171894 VEMIKFLPRKIXGA-MRVPVSSYSA-N 184.166 1.598 0 30 ADAC Cc1nc2c(O)cc(C(=O)O)cc2[nH]1 213589255 GTVHBGNWZBYPJY-UHFFFAOYSA-N 192.174 1.275 0 30 ADAC O=C1COCc2ccc(F)cc21 238614597 ZJJRDMLDGKRMAD-UHFFFAOYSA-N 166.151 1.539 0 30 ADAC CC[C@](C)(N)c1cccc(C)n1 306163160 JHXZQTNRMCBAPX-JTQLQIEISA-N 164.252 1.974 0 30 ADAC CO[C@@](C)(C(=O)O)C(F)(F)F 33975252 ZPYVPGSSQPEXKV-BYPYZUCNSA-N 172.102 1.038 0 30 ADAC Cc1ccccc1C[C@@H]1CNC(=O)O1 39222407 OCEUPBDBRDISOW-SNVBAGLBSA-N 191.230 1.646 0 30 ADAC in-vitro O=C(C1CCC1)[C@H]1CCOC1 83120243 CTCMLJPYZSTFSX-QMMMGPOBSA-N 154.209 1.392 0 30 ADAC in-vitro COC(=O)c1ccc(C)c(N)c1O 95882094 FUOYKDSFORKBKB-UHFFFAOYSA-N 181.191 1.069 0 30 ADAC in-vitro O=C(O)C[C@@H]1Cc2cccc(O)c2C1 107178381 FBGGURWEDPZICB-SSDOTTSWSA-N 192.214 1.582 0 30 ADAC CC1(C)COCC[C@@H]1CC(=O)O 107406612 ZCMYEZKCZKTQDW-SSDOTTSWSA-N 172.224 1.524 0 30 ADAC NC(=S)[C@@H]1CCC(F)(F)C1 300745585 OWGURNQIDICDOE-SCSAIBSYSA-N 165.208 1.708 0 30 ADAC NCC[C@@H]1CC[C@H](C(F)(F)F)O1 669371538 FEQLVSDDISDDKM-NTSWFWBYSA-N 183.173 1.445 0 30 ADAC CC[C@H]1OC[C@@H]1C 2003464 ANULSIHYRBSZSF-NTSWFWBYSA-N 100.161 1.431 0 30 ADAC Cc1cc(NC(=O)C2CC2)no1 6271485 AGIOWQYJWURZKL-UHFFFAOYSA-N 166.180 1.332 0 30 ADAC CCn1c(N)nc2cc(F)ccc21 36899195 JIKIZTCIQZLPJR-UHFFFAOYSA-N 179.198 1.778 0 30 ADAC Cc1oc2ccccc2c(=O)c1O 38671678 SXIOXEUODKJBEP-UHFFFAOYSA-N 176.171 1.807 0 30 ADAC NC[C@H]1CCc2c[nH]cc2C1 39094991 AHQVWVILFQJKSM-ZETCQYMHSA-N 150.225 1.078 0 30 ADAC n1oc2oc3noc4oc1c2c34 39113165 RWILJXRIFDFVRI-UHFFFAOYSA-N 164.076 1.746 0 30 ADAC CCC(=O)[C@H](F)CN(CC)CC 39128236 ZKBCSXRYMGJMJH-MRVPVSSYSA-N 175.247 1.645 0 30 ADAC O=C(O)C1(CN2CCCC2)CCCC1 49811782 CGHFMKTVZROYIQ-UHFFFAOYSA-N 197.278 1.727 0 30 ADAC C[C@@H](N)c1cc2cnccc2o1 82850476 GRRYGMAFEKWZSG-ZCFIWIBFSA-N 162.192 1.848 0 30 ADAC Oc1cc(F)c2[nH]ncc2c1 89197224 AHCITSAKULNLOU-UHFFFAOYSA-N 152.128 1.408 0 30 ADAC FC(F)Oc1ccon1 96034545 CVBVBRIUARAYKJ-UHFFFAOYSA-N 135.069 1.276 0 30 ADAC in-vitro Cc1cc(N)cnc1C(F)(F)F 96300517 KWPHRJYDEHAJEI-UHFFFAOYSA-N 176.141 1.991 0 30 ADAC in-vitro CCOC(=O)[C@H]1C[C@@H]1c1cncnc1 217664727 BZGIPLXJMCAOAB-BDAKNGLRSA-N 192.218 1.143 0 30 ADAC C[C@]1(C(=O)O)CC(C2CC2)=NO1 226080331 PVNQAZNJBMNQGG-MRVPVSSYSA-N 169.180 1.016 0 30 ADAC CCC1=[N+]([O-])C(C)(C)N([O])C1(C)C 299754775 PUSDZYAPCNNDKH-UHFFFAOYSA-N 185.247 1.524 0 30 ADAC CC(C)[C@H](N)C1(CO)CCCC1 299805324 JBHTUPDKPTWBLI-VIFPVBQESA-N 171.284 1.522 0 30 ADAC Cc1n[nH]c2oc(=O)c(Cl)c(C)c12 91574 IRJABBGEYVDHCQ-UHFFFAOYSA-N 198.609 1.786 0 30 ADAC CCCC[C@H](CC)CNCCO 5554353 MJROZKLSHJICLS-JTQLQIEISA-N 173.300 1.785 0 30 ADAC CC(=O)[C@@H]1CCC=C(C)O1 5767038 QIYRGBNUCNZLNY-QMMMGPOBSA-N 140.182 1.658 0 30 ADAC COC(OC)[C@@H]1CCCCC1=O 34567390 UVTSUSLMEDDPHJ-SSDOTTSWSA-N 172.224 1.365 0 30 ADAC C[C@@H]1CNCCN(CC(F)(F)F)C1 49661316 KLXSUVBLCNNWDK-SSDOTTSWSA-N 196.216 1.090 0 30 ADAC Brc1cnsn1 59138044 PDUOISXIWSGDHH-UHFFFAOYSA-N 165.015 1.301 0 30 ADAC CC[C@@H]1CC[C@@H](C(=O)O)C1 70651670 WZCASORSFXQNNX-RNFRBKRXSA-N 142.198 1.897 0 30 ADAC C1CC2(CCN1)CSC2 82839579 VQRSKIHXFDQLHZ-UHFFFAOYSA-N 143.255 1.103 0 30 ADAC C1=CN2c3ccccc3N=C[C@@H]2N1 100281207 AVJCRMUWQQDESX-SNVBAGLBSA-N 171.203 1.609 0 30 ADAC COc1cccc([C@H](N)CF)c1 107121951 ZFPZCGDSODIWIJ-SECBINFHSA-N 169.199 1.665 0 30 ADAC CC(C)COCCCOCCCO 142091998 COGHRCBIEAXLQQ-UHFFFAOYSA-N 190.283 1.448 0 30 ADAC OCC[C@@H]1NCc2ccccc21 147484175 QRODAZJXMKMZER-JTQLQIEISA-N 163.220 1.213 0 30 ADAC CC(C)[C@@H]1OC(=O)CC(=O)[C@@H]1C 238169999 PWEYSYNYQWNPLW-RCOVLWMOSA-N 170.208 1.163 0 30 ADAC O=C(O)[C@@]12CSC[C@@H]1C2(F)F 2265384630 BVWILZWQUVZTMT-WVZVXSGGSA-N 180.175 1.069 0 30 ADAC CC1=COCC1 2009758 FWGYRFWKBWPRJD-UHFFFAOYSA-N 84.118 1.311 0 30 ADAC endogenous,in-man C[C@@H](N)CC1CCCC1 2041130 JEJKKTYNUKTPTJ-SSDOTTSWSA-N 127.231 1.914 0 30 ADAC in-vitro CCN[C@@H](CO)c1ccccc1 20216404 TWZJJFDOOZXNRO-JTQLQIEISA-N 165.236 1.330 0 30 ADAC in-vitro CCCC[C@H](CC)CNC(=N)N 33506112 LZAGBAMEMGMDQR-QMMMGPOBSA-N 171.288 1.686 0 30 ADAC COc1cccc(OCC(C)=O)c1 34592624 IOHPALNQKUJFNZ-UHFFFAOYSA-N 180.203 1.663 0 30 ADAC CC(C)c1ncccc1CO 39103050 OCWUXGVRLMGZRE-UHFFFAOYSA-N 151.209 1.697 0 30 ADAC in-vitro CC(C)(N)c1cncc(F)c1 49576016 SQBUAAMWXKRHRO-UHFFFAOYSA-N 154.188 1.415 0 30 ADAC CCc1onc(CO)c1C 66113150 OHQMZHUQRFVFRP-UHFFFAOYSA-N 141.170 1.038 0 30 ADAC Cc1ccnnc1C 71621124 PCFHSNOQBDATHE-UHFFFAOYSA-N 108.144 1.093 0 30 ADAC in-vitro CCCc1cnc(SC)[nH]c1=O 196172479 XZSBYOPGQZIWKD-UHFFFAOYSA-N 184.264 1.444 0 30 ADAC COC(=O)[C@@H]1CC[C@H]2CNCC[C@@H]2C1 196175324 KGKOSMJHGRAFRB-BBBLOLIVSA-N 197.278 1.185 0 30 ADAC CN[C@@H]1COc2ccccc2[C@H](O)C1 4215979 JWUPWOYNGNTOKD-WCBMZHEXSA-N 193.246 1.091 0 30 ADAC in-man Cc1ccccc1SC[C@H](O)CO 6071942 SQTKLANYSYZUQC-SECBINFHSA-N 198.287 1.440 0 30 ADAC CNCc1conc1C1CC1 18004963 APMPZXULCNDGSZ-UHFFFAOYSA-N 152.197 1.271 0 30 ADAC CN1CCCc2cccnc21 20975032 MXIPJUWAMKULQI-UHFFFAOYSA-N 148.209 1.464 0 30 ADAC CCOC(=O)OC(C)(C)C 39132336 FSZKWHBYBSGMJD-UHFFFAOYSA-N 146.186 1.958 0 30 ADAC CNc1ccncc1Cl 71254526 LZQHTNHMCPORAR-UHFFFAOYSA-N 142.589 1.777 0 30 ADAC Cc1ccc(F)c([C@@H](O)CN)c1 76166366 GQGWWLXECNNCBI-VIFPVBQESA-N 169.199 1.126 0 30 ADAC CC1(CCCC(=O)O)N=N1 104705090 GTNAKSVTKFGFQV-UHFFFAOYSA-N 142.158 1.423 0 30 ADAC in-vitro CC(C)[C@H]1CC(=O)CO1 140296802 KZSGEGRJWKIRMC-SSDOTTSWSA-N 128.171 1.000 0 30 ADAC O=C(O)[C@H]1C[C@@H]1OCc1ccccc1 238623876 RIAXPUGLCKTZFG-UWVGGRQHSA-N 192.214 1.676 0 30 ADAC CC(C)(C)Oc1ccncc1N 20507023 CWLBFWIFRGLFKM-UHFFFAOYSA-N 166.224 1.841 0 30 ADAC in-vitro COCC1(C(=O)O)CCCCC1 62498578 OLRBFBRCLMFLBD-UHFFFAOYSA-N 172.224 1.668 0 30 ADAC in-vitro C[C@@H]1C[C@@H]1c1cc(N)no1 85278482 PQRYAOICUYAZAP-UHNVWZDZSA-N 138.170 1.380 0 30 ADAC CSC(C)(C)CC(=O)O 104710315 RSXSHZQENQFEHL-UHFFFAOYSA-N 148.227 1.603 0 30 ADAC C1CO[C@@H]2C[C@H]2C1 115318580 WRQOPPZJPSGEDO-PHDIDXHHSA-N 98.145 1.185 0 30 ADAC CCCCCC[C@H](O)CCOC=O 5820463 CVKJUIUKJHCMER-JTQLQIEISA-N 188.267 1.881 0 30 ADAC c1cnn(-c2nccs2)c1 39134737 FEMRJHRHQBPLPI-UHFFFAOYSA-N 151.194 1.329 0 30 ADAC O=C(O)Cc1ccc2c(c1)CCOC2 82389006 KUNHLNVWMBYHJZ-UHFFFAOYSA-N 192.214 1.386 0 30 ADAC CCN[C@H](C)C1CCC1 83122276 VKWKATXJOIIVAN-SSDOTTSWSA-N 127.231 1.785 0 30 ADAC CN(C)Cc1cccc(Cl)n1 86114302 YEGXJMUBOQLVDV-UHFFFAOYSA-N 170.643 1.797 0 30 ADAC N[C@@H]1CCCCC(F)(F)C1 88613727 IGVISOHTYUJWKZ-ZCFIWIBFSA-N 149.184 1.913 0 30 ADAC CC(=O)N(C)c1ccc(S)o1 100052408 IWKPCAHLZPZGCC-UHFFFAOYSA-N 171.221 1.551 0 30 ADAC CC(C)[C@@]1(C(=O)O)CCCO1 213769735 LRHRMRVWPJQBNS-MRVPVSSYSA-N 158.197 1.276 0 30 ADAC CCc1ncc2c(n1)C[C@H]1CC[C@H]2N1 259807919 SJDHPBRXZQMFAJ-VXNVDRBHSA-N 189.262 1.388 0 30 ADAC CC(=O)Nn1c(C)nc2ccccc21 230638 IOVKMSZASUQGCX-UHFFFAOYSA-N 189.218 1.435 0 30 ADAC N[C@H](c1nccs1)C(F)(F)F 20441441 MAIHPBYKEIKBAU-GSVOUGTGSA-N 182.170 1.705 0 30 ADAC CCc1cc(O)ccc1N 34120327 ZZENTDXPBYLGKF-UHFFFAOYSA-N 137.182 1.537 0 30 ADAC in-vitro Cc1nc(-c2ncc[nH]2)n(O)c1C 45820703 UDTNNXJPIVEMOF-UHFFFAOYSA-N 178.195 1.127 0 30 ADAC Nc1ccccc1CF 71863598 XUPCRFCPXDLPAW-UHFFFAOYSA-N 125.146 1.738 0 30 ADAC CCNc1nccnc1C 84027745 RBPSMXPZDLIHKS-UHFFFAOYSA-N 137.186 1.217 0 30 ADAC in-vitro CC[C@@H]1CCC[C@@]1(C)N 113480428 PMAAOXPIVQNQJC-HTQZYQBOSA-N 127.231 1.914 0 30 ADAC CCc1cccc(N)c1F 116488258 RFUISRVSHVPCKT-UHFFFAOYSA-N 139.173 1.970 0 30 ADAC C[C@H](COCC(=O)O)c1ccccc1 148366126 USYWNHKVZFGJLS-SECBINFHSA-N 194.230 1.891 0 30 ADAC O=C1CN[C@@H]2CCCC[C@@H]2C1 148399931 DQGKLGLVTJAOTF-VXNVDRBHSA-N 153.225 1.108 0 30 ADAC NCc1ccnn1C1CCCCC1 257975773 ZBBZJZLBUDIJSM-UHFFFAOYSA-N 179.267 1.847 0 30 ADAC O=C(O)[C@]12CC[C@](CO)(CC1)CC2 2265340042 CPVMAYNPSFMOGK-AOOOYVTPSA-N 184.235 1.404 0 30 ADAC Cc1ccc(-n2cncn2)cc1 34060548 NXIAVERGTMRISY-UHFFFAOYSA-N 159.192 1.576 0 30 ADAC CC(=O)CC(C)(C)Cl 34588342 JMNYJOWPUIPWJD-UHFFFAOYSA-N 134.606 1.983 0 30 ADAC c1cc(-c2cnccn2)ccn1 39603726 LGMAQUKSVXFRJG-UHFFFAOYSA-N 157.176 1.539 0 30 ADAC in-vitro C[C@@]1(C2CC2)CCNC1 51955161 ZZOPCUPXWPRJSL-MRVPVSSYSA-N 125.215 1.396 0 30 ADAC C[C@H](N)c1ccc2c(c1)CCN2 75845035 UQROIBMQDWLVQU-ZETCQYMHSA-N 162.236 1.674 0 30 ADAC in-vitro Cc1cc(CN)cs1 78724925 KUAWAECOXKVJQP-UHFFFAOYSA-N 127.212 1.515 0 30 ADAC Nc1nc2nc(Cl)ccc2s1 89229416 XCZYVEYZAITLHL-UHFFFAOYSA-N 185.639 1.927 0 30 ADAC CCOC(=O)c1c(F)ccnc1C 95642540 SNGRTQRIRSHPAE-UHFFFAOYSA-N 183.182 1.706 0 30 ADAC COc1cc([C@@H]2CCN2)ccc1F 95784859 GVFVZFJIWWPLET-VIFPVBQESA-N 181.210 1.869 0 30 ADAC Nc1ncc2sc(=S)[nH]c2n1 113613533 CPJXYEPRMYVJJH-UHFFFAOYSA-N 184.249 1.331 0 30 ADAC CCOC(=O)[C@@H](C(C)=O)C1CC1 139131796 AWQFDRSQMHGUKB-QMMMGPOBSA-N 170.208 1.165 0 30 ADAC in-vitro COC(=O)[C@H]1N=Nc2ccccc21 238344896 WXXQPPPLCWVLBH-QMMMGPOBSA-N 176.175 1.998 0 30 ADAC COC12CCC(CO)(CC1)C2 2208978132 LCKGAUHAYMDABW-UHFFFAOYSA-N 156.225 1.328 0 30 ADAC CC(C)N(C)c1ccccc1CN 20075548 DGOMQHGYXXPSEL-UHFFFAOYSA-N 178.279 1.990 0 30 ADAC in-vitro NC1C2CCCC1CCC2 23936222 PIRAWXIEUDZDML-UHFFFAOYSA-N 139.242 1.914 0 30 ADAC CC(=O)[C@H]1OCCC(C)(C)O1 39070560 CKZOYAPQWOHZFW-ZETCQYMHSA-N 158.197 1.117 0 30 ADAC c1ccn(CN2CCCC2)c1 39095064 DTYHBEROOZSYCR-UHFFFAOYSA-N 150.225 1.541 0 30 ADAC CC(C)[C@H]1OC(C)(C)OC1=O 39103524 IYTDDIHEQOBLKU-ZCFIWIBFSA-N 158.197 1.321 0 30 ADAC O=C1CCC[C@H]1C1CC1 70736221 GEJYWQAQZMUVJL-ZETCQYMHSA-N 124.183 1.766 0 30 ADAC in-vitro COC(=O)c1sc(C)nc1Cl 85788955 RLUFOJAKQNJXAA-UHFFFAOYSA-N 191.639 1.892 0 30 ADAC in-vitro C=C[C@]12C=CC=C[C@@H]1O2 101152059 QLUXGAQOXHOFIO-YUMQZZPRSA-N 120.151 1.436 0 30 ADAC CCc1ccc(CN)c(F)c1 118789602 RUPHKHAXDPMNRW-UHFFFAOYSA-N 153.200 1.847 0 30 ADAC OC[C@@]12CC[C@@H](C1)[C@H]1CCC[C@]12CO 252709945 FGUUNXDRMVKHCF-QCNOEVLYSA-N 196.290 1.558 0 30 ADAC in-vitro O=C(O)[C@@H]1C[C@@H](c2ccccc2)CO1 306209264 BUKRJJVVTVELDY-ZJUUUORDSA-N 192.214 1.644 0 30 ADAC CCc1cc(N)c(C(=O)O)cc1F 306245073 YNIOFCVZQYSTFI-UHFFFAOYSA-N 183.182 1.669 0 30 ADAC CNc1cc2c(cc1CO)CCC2 2265384932 HZGVWCMQDOKHMV-UHFFFAOYSA-N 177.247 1.709 0 30 ADAC CC(C)(CC(=O)O)N(Cl)Cl 2021876 DOROJKAARCRGPI-UHFFFAOYSA-N 186.038 1.849 0 30 ADAC CSCC(=O)c1ccncc1 2525000 GNBPAYQJFADJDZ-UHFFFAOYSA-N 167.233 1.627 0 30 ADAC CC1=C(C)OCCO1 5457225 RWUBSSLXZYPZDP-UHFFFAOYSA-N 114.144 1.285 0 30 ADAC CC(C)SC(C)(C)C(N)=O 33852636 PHUDGXZCRYIJCH-UHFFFAOYSA-N 161.270 1.392 0 30 ADAC N[C@@H]1C[C@@H](O)c2ccccc21 33992125 PRVIGUZMXLBANS-RKDXNWHRSA-N 149.193 1.124 0 30 ADAC in-vitro COC(=O)[C@@H]1CC[C@@H]2CNCC[C@H]2C1 34108257 KGKOSMJHGRAFRB-IVZWLZJFSA-N 197.278 1.185 0 30 ADAC CC(=O)[C@H]1CC(=O)CC=C1F 39070258 DNMACXVAEUXUHO-SSDOTTSWSA-N 156.156 1.408 0 30 ADAC CC(C)(N)CCN1CCCC1 82406191 NPSGZUYANLXYQA-UHFFFAOYSA-N 156.273 1.210 0 30 ADAC Cc1cn2nccc2nc1C 95760960 BGHVPPFXPLSFND-UHFFFAOYSA-N 147.181 1.346 0 30 ADAC c1cc2oc1c1cncn21 100228310 PLBWWLBEIZSROO-UHFFFAOYSA-N 132.122 1.518 0 30 ADAC CC(C)(C)c1nocc1CO 118003822 SBQMVUNNOLJWKC-UHFFFAOYSA-N 155.197 1.464 0 30 ADAC NC[C@@H]1CC[C@@H]2C[C@@H]2C1 211627447 BQSDLOIDYJNUGB-PRJMDXOYSA-N 125.215 1.381 0 30 ADAC O=C(O)[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42 238856132 UXKUWKVUGVNIHW-HAPCXKIRSA-N 190.242 1.465 0 30 ADAC in-vitro CC(C)CCn1[nH]ccc1=N 685966877 MFZHZWBOLNZCAX-UHFFFAOYSA-N 153.229 1.342 0 30 ADAC C=COCCOCCCC 1665014 UNMYKPSSIFZORM-UHFFFAOYSA-N 144.214 1.963 0 30 ADAC C[C@H]1CCOC(=O)CC1 13508120 VNXMFQWTDCWMDQ-ZCFIWIBFSA-N 128.171 1.350 0 30 ADAC CC1(C)NC(=O)c2cc(O)ccc2O1 34143131 VNTPFMOUPGCKFE-UHFFFAOYSA-N 193.202 1.251 0 30 ADAC CC(=O)[C@H]1CN1c1ccccc1 45796432 LCCQQYMAEXUILI-NFJWQWPMSA-N 161.204 1.464 0 30 ADAC Nc1ccc(CN2CCCCC2)cn1 50792633 AELUFSJBHANGHR-UHFFFAOYSA-N 191.278 1.650 0 30 ADAC in-vitro O=C(O)[C@H](CCCO)c1ccccc1 83822702 VNKONHJUIKNTOS-SNVBAGLBSA-N 194.230 1.627 0 30 ADAC CC(C)C1CC(=O)C1 84325472 WBCYESOPLZSTIQ-UHFFFAOYSA-N 112.172 1.622 0 30 ADAC in-vitro C[C@H]1C[C@@H]1c1cc(N)no1 85278484 PQRYAOICUYAZAP-WHFBIAKZSA-N 138.170 1.380 0 30 ADAC c1cc2oncc2c2c1OCO2 95930900 ZFTUYNLXSLFRIS-UHFFFAOYSA-N 163.132 1.557 0 30 ADAC Cn1cnc(-c2ccccc2)n1 95934732 WNJZGUZYODIDKC-UHFFFAOYSA-N 159.192 1.482 0 30 ADAC O=C1Nc2ccccc2[C@]12CCOC2 116423024 NNIUNZKAUJWBRU-LLVKDONJSA-N 189.214 1.297 0 30 ADAC CCOC(=O)c1cc2c(ncn2C)[nH]1 140517051 LFXLJOPHDNXJGF-UHFFFAOYSA-N 193.206 1.078 0 30 ADAC CCCC[C@H](O)[C@H]1CCC[C@H]1O 256108308 JTZFISXWDUSGDL-KXUCPTDWSA-N 172.268 1.699 0 30 ADAC Cc1cccc([C@@H](C)O)c1N 258570009 RNQMERCPVXXHIB-SSDOTTSWSA-N 151.209 1.631 0 30 ADAC CCO[C@@H]1CCC(=O)[C@H](F)[C@H]1F 263589338 IOMFUKUZXXGOBA-CSMHCCOUSA-N 178.178 1.431 0 30 ADAC OC[C@H]1CC[C@H](C(F)(F)F)O1 642876490 XGKCJPMKXBGMAM-RFZPGFLSSA-N 170.130 1.089 0 30 ADAC Cc1ccc2c(c1)C[C@H](CC(=O)O)O2 19946489 DHADKXRBQDXCBT-SECBINFHSA-N 192.214 1.773 0 30 ADAC in-vitro OCCSCc1ccccn1 35611755 JXIVUVCIBGRJQU-UHFFFAOYSA-N 169.249 1.307 0 30 ADAC CC[C@@H](C)/C=C/C(=O)O 44201105 QDYRHGGXBLRFHS-BMMSZFGTSA-N 128.171 1.673 0 30 ADAC CC(C)c1ccc(N)c(N)n1 82841163 WFHZWBPYSWPMAR-UHFFFAOYSA-N 151.213 1.369 0 30 ADAC COC(=O)[C@@H]1C(=O)C[C@H]2CCC[C@@H]12 83274682 LAZJMFOMANJSIQ-BHNWBGBOSA-N 182.219 1.165 0 30 ADAC NC1[C@H]2CCCCC[C@H]12 104645858 PTZUOKUZDSFFHW-BQBZGAKWSA-N 125.215 1.524 0 30 ADAC CCN1CCCC[C@]12CCNC2 211344324 DBCCAJGQZGXNOS-SNVBAGLBSA-N 168.284 1.224 0 30 ADAC CCOC(=O)/C(C)=C/C(OC)OC 218875120 CXAAVGWYCGZROL-VOTSOKGWSA-N 188.223 1.115 0 30 ADAC C1=C[C@@H]2[C@H]3[C@H](CC1)[C@H]32 263589604 NRLYGERJPCINJA-SOSBWXJGSA-N 106.168 1.828 0 30 ADAC CCC[C@H]1OC[C@H](OC)CO1 263589692 PJSHYFLHDBGCGY-ZKCHVHJHSA-N 160.213 1.174 0 30 ADAC C[C@@H]1CNc2c(N)cccc21 536952341 BXLIZFJXBSLUIY-ZCFIWIBFSA-N 148.209 1.798 0 30 ADAC C1CCC[C@@H]2N[C@H]2CC1 5413459 XJWSHYQHALGTIV-YUMQZZPRSA-N 125.215 1.681 0 30 ADAC in-vitro O[C@H]1CC=CCCC1 5566683 QLYKCLPUYZYGSU-ZETCQYMHSA-N 112.172 1.478 0 30 ADAC C1CC[C@H]2CNC[C@@H]2CC1 24513166 CLGNZNKTKHGQJT-IUCAKERBSA-N 139.242 1.786 0 30 ADAC CCOC(=O)c1[nH]cc(C)c1N 39115922 KKYGEZPRLWGSAK-UHFFFAOYSA-N 168.196 1.082 0 30 ADAC c1ccc2nc3c(nc2c1)CC3 39134276 PIYSRPVLALPKGX-UHFFFAOYSA-N 156.188 1.728 0 30 ADAC CCC(=O)C[C@@](C)(O)CC 39241912 NGVUNKBOBWPIOQ-QMMMGPOBSA-N 144.214 1.517 0 30 ADAC C1C[C@@H]2CC[C@@H]2CN1 76570165 LTQWPCFIFXGAFK-NKWVEPMBSA-N 111.188 1.006 0 30 ADAC O=C1[C@@H]2CCO[C@@H]2C12CCCC2 84544002 FNAOMPNFIBVSGB-CBAPKCEASA-N 166.220 1.535 0 30 ADAC C[C@H](CF)CC(=O)O 104736689 UADMTAKPNCQPNT-BYPYZUCNSA-N 120.123 1.067 0 30 ADAC OC[C@@H]1CC[C@H]2C[C@H]2C1 150337600 BVPIKJOUCKPVHU-GJMOJQLCSA-N 126.199 1.415 0 30 ADAC NNc1ccnc(C2CCC2)c1 2265384491 LDSVIBMZRBRAOF-UHFFFAOYSA-N 163.224 1.635 0 30 ADAC CC(C)N1C[C@@H](C)C[C@@H](O)C1 1296209 PFGQYPYZESSRNC-DTWKUNHWSA-N 157.257 1.098 0 30 ADAC CC(=O)c1c(C)cn(C)c1C 4532697 QXJJLASVUVHFRM-UHFFFAOYSA-N 151.209 1.845 0 30 ADAC CCC1=C[C@@H]2C(=O)C[C@@H]2C1 18797454 QEGONAXSXKFDLY-YUMQZZPRSA-N 136.194 1.932 0 30 ADAC CC(C)CNCCNCC(C)C 19362332 LTUMISDAHGVYGU-UHFFFAOYSA-N 172.316 1.478 0 30 ADAC COc1cncs1 32136984 ASOREQWGEDVBSR-UHFFFAOYSA-N 115.157 1.152 0 30 ADAC CC(C)(C)C1CC(O)C1 32150923 QTUJAHPEPCHIKC-UHFFFAOYSA-N 128.215 1.803 0 30 ADAC C[C@H]1CC(=O)CS1 32164740 GYAWKNURSWKRNU-BYPYZUCNSA-N 116.185 1.081 0 30 ADAC in-vitro CC1(C)C(=O)[C@H]2[C@@H](C1=O)C2(C)C 34239824 BAIQPCNNXIIFMG-OLQVQODUSA-N 166.220 1.437 0 30 ADAC O=C(O)COc1c(F)cccc1F 34499034 OOTAWLNUYMHJOL-UHFFFAOYSA-N 188.129 1.428 0 30 ADAC in-vitro Cn1cc2c(c1)CNC=C2 100228528 ZRXCWHWFOSYHFU-UHFFFAOYSA-N 134.182 1.099 0 30 ADAC COC(=O)C[C@@H]1CCC[C@H](OC)C1 113611695 FSYVTIKHPHNOLA-BDAKNGLRSA-N 186.251 1.755 0 30 ADAC NC(=O)[C@H]1CCCN1c1ccccc1 118223890 QYRXZLMOIBPKTJ-SNVBAGLBSA-N 190.246 1.141 0 30 ADAC CCN(Cl)C(=O)O 167427893 FOUKBNAQWHOQFU-UHFFFAOYSA-N 123.539 1.140 0 30 ADAC COC(=O)[C@@H]1CCN=C(OC)CC1 669371747 XNBKMIALBTWIAL-ZETCQYMHSA-N 185.223 1.004 0 30 ADAC OCC1([C@H]2CCCCO2)CC1 686641485 ZQNHRVZDLHFXEA-MRVPVSSYSA-N 156.225 1.328 0 30 ADAC CO[C@@]1(CO)CCC(C)(C)C1 2265383671 MVUMRGJTKJQRLX-VIFPVBQESA-N 158.241 1.574 0 30 ADAC CCOC(=O)Cc1cc(C)no1 35881910 NGZXLVXMAFQCHP-UHFFFAOYSA-N 169.180 1.089 0 30 ADAC O=C1N[C@@]23C=CC=C[C@@]2(CCC3)O1 39094337 FXTJAIOBWZILFW-ZJUUUORDSA-N 177.203 1.514 0 30 ADAC C[C@@H](CN)OC(C)(C)C 43514341 FUMQINKTMJGGNY-LURJTMIESA-N 131.219 1.149 0 30 ADAC C[C@H](N)Cn1ncc2ccccc21 50525421 XDCXJPFHTLBKKS-QMMMGPOBSA-N 175.235 1.384 0 30 ADAC CC[C@H](CC(=O)O)CN(C)C 87982584 YKTODNWBKFANPU-SSDOTTSWSA-N 159.229 1.049 0 30 ADAC C[C@@H]1CC[C@@H]2[C@@H](C1)N1CCN2CC1 90397224 JWAPEQMZRFCXDF-GMTAPVOTSA-N 180.295 1.175 0 30 ADAC Cc1ccc([C@H](O)CF)cc1 95636975 HHHXPHCEZLSAIY-SECBINFHSA-N 154.184 1.998 0 30 ADAC Nc1cc(F)cc(Cl)n1 95768781 CYBOTGMDBCGDMS-UHFFFAOYSA-N 146.552 1.456 0 30 ADAC CC(C)OB1OCC[C@@H](C)O1 196509118 ZZLRDDVPTNBFFI-SSDOTTSWSA-N 158.006 1.222 0 30 ADAC CNC1C[C@H]2C[C@@H]2C1 211594030 CEZIHBBMICNRJI-PHDIDXHHSA-N 111.188 1.004 0 30 ADAC CC1(C)[C@@H](CO)C1(F)F 238206471 ATLLUQOQTZGXPK-SCSAIBSYSA-N 136.141 1.270 0 30 ADAC N[C@@H]1CCCO[C@H]1c1ccncc1 238852691 HCFJJELKYFVCQU-ZJUUUORDSA-N 178.235 1.260 0 30 ADAC NC[C@@]1(c2ccccc2)CCCN1 258092341 IPUNFMORXOVGOZ-LLVKDONJSA-N 176.263 1.224 0 30 ADAC CC1=CCC[C@@H](O)C1 14591034 HKVFKEJBSWJQMU-SSDOTTSWSA-N 112.172 1.478 0 30 ADAC endogenous,in-man O=CNc1cc(Cl)c2[nH]cnc2n1 15042916 IMIUKDUPUASUGU-UHFFFAOYSA-N 196.597 1.180 0 30 ADAC NC(=O)c1cccc(CNC2CC2)c1 19431558 UHOFEWXXDYXBPL-UHFFFAOYSA-N 190.246 1.038 0 30 ADAC in-vitro C[C@@H]1CNCC2(CCCC2)O1 20262973 UTVSZYNMYJKCEY-MRVPVSSYSA-N 155.241 1.308 0 30 ADAC COc1ccc([C@H](OC)C(C)=O)cc1 21996667 PWNBVYGJTGJALE-LLVKDONJSA-N 194.230 1.972 0 30 ADAC COC(=O)c1ccc([S@@](C)=O)cc1 34224344 DZWCSSHXJQPVSW-ZDUSSCGKSA-N 198.243 1.211 0 30 ADAC in-vitro CC[C@H]1CO[C@@H](CC)CN1 36986232 ZJXYOGYQMICNSB-YUMQZZPRSA-N 143.230 1.163 0 30 ADAC COC(=O)NCc1cccc(C)c1 39138837 DJFYJDARRSPMLB-UHFFFAOYSA-N 179.219 1.851 0 30 ADAC Cc1ccnc(N2CCC[C@H](N)C2)c1 40434958 JNFYUUOPPKZDRM-JTQLQIEISA-N 191.278 1.318 0 30 ADAC CC(C)[C@H]1OCC[C@H]1C(=O)O 85137511 UPQVLGYJZWGVBV-RNFRBKRXSA-N 158.197 1.132 0 30 ADAC in-vitro FC(F)(Cl)c1cc[nH]n1 115198369 UYONVNILTRSPEC-UHFFFAOYSA-N 152.531 1.698 0 30 ADAC CC(C)(C)N1CCCCS1(=O)=O 116880707 WJOYPPBVAISSMP-UHFFFAOYSA-N 191.296 1.211 0 30 ADAC NC1CCC(NCC(F)F)CC1 147377146 XKBHGDCLVYEHMN-UHFFFAOYSA-N 178.226 1.111 0 30 ADAC CC(C)[C@@H](N)COC(F)(F)F 238162234 UETNIYQDDSCVPI-YFKPBYRVSA-N 171.162 1.506 0 30 ADAC CC1(C)CNCC(F)(F)C1 238230057 SBXPEKUXSJNQGX-UHFFFAOYSA-N 149.184 1.641 0 30 ADAC CC(C)[C@H](N)[C@H](CO)C(C)C 238856350 VSHCEUIAWHCTNY-BDAKNGLRSA-N 159.273 1.234 0 30 ADAC CC(C)/[C]=C/C(=O)O 263584469 UIPIXPVMICLZKC-UHFFFAOYSA-N 113.136 1.086 0 30 ADAC CC(C)(C)[C@@H]1CCCN[C@@H]1C(=O)O 2265384486 KPNZPHGRZFHBQB-SFYZADRCSA-N 185.267 1.485 0 30 ADAC CO[C@@H](C)CCOC(=O)C(C)C 2042341 IBGVCUQZCCGGCH-QMMMGPOBSA-N 174.240 1.611 0 30 ADAC OC[C@@H]1C[C@@H]2C=C[C@H]1CC2 15022397 KOCJWKFHBTXNJS-VGMNWLOBSA-N 138.210 1.581 0 30 ADAC Clc1ccc([C@H]2CCNC2)cn1 26671247 LHJJXWWVGBSUEE-QMMMGPOBSA-N 182.654 1.812 0 30 ADAC C[C@H]1CCCC[C@]1(C)N 33610295 KMLNXROOABNOMI-YUMQZZPRSA-N 127.231 1.914 0 30 ADAC NC[C@@H]1CC[C@H](Cc2ccccc2)O1 35904659 WJGRLWUHRJWBBV-NEPJUHHUSA-N 191.274 1.735 0 30 ADAC NC[C@H]1O[C@H]1c1ccccc1 38324807 HHGZCFDVFNFNLX-BDAKNGLRSA-N 149.193 1.085 0 30 ADAC CSc1ncccc1OCCO 39090245 ULKYDHZGNYSUNH-UHFFFAOYSA-N 185.248 1.175 0 30 ADAC CC(=O)Nc1sccc1C(C)=O 39128612 CPFQMVYLPJPHSO-UHFFFAOYSA-N 183.232 1.909 0 30 ADAC CCc1c(N)cccc1CN 90415311 YUXKINULAUPEKJ-UHFFFAOYSA-N 150.225 1.290 0 30 ADAC N[C@@H]1C[C@@H]2CC[C@H]1C21CC1 104598110 SIVRDUUFMVQGBF-XLPZGREQSA-N 137.226 1.524 0 30 ADAC CNCc1ccc2cnccc2c1 108265660 JGDSNARSFUMQJZ-UHFFFAOYSA-N 172.231 1.954 0 30 ADAC CC1(CN)C[C@H]2C[C@@H]2C1 126725633 CYDOZGYIBANZSN-RNFRBKRXSA-N 125.215 1.381 0 30 ADAC OCC[C@H]1COc2ccc(F)cc2N1 146122056 HZALMCDSUPOOCC-QMMMGPOBSA-N 197.209 1.381 0 30 ADAC COc1cnccc1[Si](C)(C)C 196691602 ZPAXXWTWDRRWNX-UHFFFAOYSA-N 181.311 1.635 0 30 ADAC CO[C@](C)(CC1CCC1)C(=O)O 219439286 QOYROKSZCIIHFP-SECBINFHSA-N 172.224 1.666 0 30 ADAC O=Cc1cc(O)cc(F)c1F 307097648 FUZJFMDNCPWQJY-UHFFFAOYSA-N 158.103 1.483 0 30 ADAC CN1CC[C@@H](CN)[C@@H]1c1cccnc1 22048584 IUMCSWXAFXSTAI-GXSJLCMTSA-N 191.278 1.033 0 30 ADAC in-vitro COc1ccc2c(c1OC)C[C@@H](N)C2 29223384 OVOZNCAEVHJDNY-QMMMGPOBSA-N 193.246 1.130 0 30 ADAC OCc1coc2cc(O)ccc12 39136485 SUQCCGWWVBDHRN-UHFFFAOYSA-N 164.160 1.631 0 30 ADAC NC[C@@H]1CCCn2cccc21 40443078 YALODUZNJMASRR-QMMMGPOBSA-N 150.225 1.324 0 30 ADAC CC1CCN(CC[C@H]2CCCN2)CC1 42171734 LMOFFWBZFOZXEW-GFCCVEGCSA-N 196.338 1.860 0 30 ADAC in-vitro COc1ccc2c(c1)OC[C@@H]2N 62803931 UBNFZTRISBVHJR-QMMMGPOBSA-N 165.192 1.087 0 30 ADAC CC(=O)[C@H]1CCCS1 70437053 VNKIDAPTACTWEZ-ZCFIWIBFSA-N 130.212 1.471 0 30 ADAC C[C@H](N)c1ncc(Cl)cn1 95642193 RIVDKPXWXNEIHC-BYPYZUCNSA-N 157.604 1.150 0 30 ADAC Cc1cc(F)c(O)cc1F 141173080 POVDBTRPTZXCDG-UHFFFAOYSA-N 144.120 1.979 0 30 ADAC O=C1CCC[C@H]2CSC[C@@H]12 675050312 PJICDSLVAPPMNU-NKWVEPMBSA-N 156.250 1.719 0 30 ADAC CN1Cc2ccccc2C=N1 21995258 YISKQGXPHIESAR-UHFFFAOYSA-N 146.193 1.466 0 30 ADAC CCc1c[nH]c(C(=O)OC)c1 32299310 OYVAKTOOAWGLLX-UHFFFAOYSA-N 153.181 1.364 0 30 ADAC CCCOC(=S)n1ccnc1 39124682 NTGVUTSATSZPQN-UHFFFAOYSA-N 170.237 1.443 0 30 ADAC Cc1cncc(Cl)c1C(=O)O 82400267 IABKVKXOSHAHKZ-UHFFFAOYSA-N 171.583 1.742 0 30 ADAC NCc1noc2c1CCCCC2 82402967 XGHSOUVFYMJHIA-UHFFFAOYSA-N 166.224 1.402 0 30 ADAC Cc1cncc([C@@H]2CCNC2)c1 82850572 CHIVLCXQRUOOEV-SECBINFHSA-N 162.236 1.467 0 30 ADAC NCc1cccc(C2OCCO2)c1 90608882 KSVPEHPFVBQFLA-UHFFFAOYSA-N 179.219 1.191 0 30 ADAC O=C(O)[C@H]1[C@@H]2C[C@@H]3C[C@@H](C2)C[C@H]1C3=O 215721877 QBIZJUSCCUELJR-NXRLNHOXSA-N 194.230 1.322 0 30 ADAC CCNCC1CC(F)(F)C1 307344985 VWHNTLUFIIKEMH-UHFFFAOYSA-N 149.184 1.641 0 30 ADAC COc1cc2c(c(OC)c1)CCNC2 11597022 NKXWHSXCIHBUCB-UHFFFAOYSA-N 193.246 1.350 0 30 ADAC FC1(F)COCOCC1(F)F 32213242 TZCNRXCFYPMIDB-UHFFFAOYSA-N 174.093 1.261 0 30 ADAC Cc1nc2cc(F)ccc2[nH]c1=O 34638694 XSHAHALIPDPMMT-UHFFFAOYSA-N 178.166 1.371 0 30 ADAC O=[S@@]1Cc2ccccc2CO1 36466445 NIXVNZNYHSLXMV-LLVKDONJSA-N 168.217 1.381 0 30 ADAC N[C@@H]1CCC[C@@H]1[C@@H]1CCCO1 39111703 GBKSOGYFZFKRNV-YIZRAAEISA-N 155.241 1.293 0 30 ADAC Cc1nc2c(nc1C)[C@H](O)C[C@H]2C 39114129 UKOVFBANQMTRGT-SVGQVSJJSA-N 178.235 1.634 0 30 ADAC CC[C@H]1C[C@]2(CCNC2)CCO1 69898685 SKNWVGMNILTNOT-UWVGGRQHSA-N 169.268 1.555 0 30 ADAC Clc1cnc([C@H]2CCCN2)nc1 95642165 USKFNALSRMYUJC-SSDOTTSWSA-N 183.642 1.555 0 30 ADAC Cc1nocc1[C@@H](C)O 334163854 OXCKTORPCDMSFF-RXMQYKEDSA-N 127.143 1.036 0 30 ADAC O=C(c1ccccc1)c1cocn1 575433822 LVSZVEDQGDOCBQ-UHFFFAOYSA-N 173.171 1.906 0 30 ADAC CCOC(=O)[C@H]1C[C@H](C)CCC1=O 6403513 JOSGKCUKGVFPRW-SFYZADRCSA-N 184.235 1.555 0 30 ADAC in-vitro COC(=O)c1cnoc1C(C)(C)C 12369124 ANPUWOADBFCFPN-UHFFFAOYSA-N 183.207 1.759 0 30 ADAC N[C@@H]1CC[C@H]2C[C@H]2C1 33875515 UFGBMEFPOGIKLC-LYFYHCNISA-N 111.188 1.134 0 30 ADAC C1CNCC[C@@]2(C1)OCCS2 39325833 FGZYCDMRYZDDSR-QMMMGPOBSA-N 173.281 1.220 0 30 ADAC Nc1csc(-c2ccccn2)n1 44121325 VDAWJRSHCKMTRV-UHFFFAOYSA-N 177.232 1.787 0 30 ADAC in-vitro O=C(O)Cc1sccc1C(=O)O 82392410 RUFLXAZKSIUZLY-UHFFFAOYSA-N 186.188 1.073 0 30 ADAC in-vitro C[C@@H]1NCCC1(F)F 107263075 NTDVJVAMRAIVTF-BYPYZUCNSA-N 121.130 1.004 0 30 ADAC CC(C)(C(=O)O)c1nccs1 142289796 WDMYPSCOGWQUSE-UHFFFAOYSA-N 171.221 1.505 0 30 ADAC O=C(O)COc1ccc(Cl)nc1 148262380 RWFJXMZDJYAHAL-UHFFFAOYSA-N 187.582 1.198 0 30 ADAC NC[C@@H]1CC2(CCCC2)CO1 536958977 VCZZDWBQSDIVTP-QMMMGPOBSA-N 155.241 1.294 0 30 ADAC O=[S@](O)c1ccnc(Cl)c1 675062325 PSXGONPXLFPJEO-UHFFFAOYSA-N 177.612 1.316 0 30 ADAC OCCSc1nc2ccccc2o1 4853711 HRYXZHYVWWYFPY-UHFFFAOYSA-N 195.243 1.912 0 30 ADAC CC[C@](C)(O)C(F)(F)F 43367943 YRFSGDURTMDVSJ-BYPYZUCNSA-N 142.120 1.710 0 30 ADAC in-vitro NC[C@H]1CCNc2ccccc21 66352198 RXKPYLHJAFBRGA-MRVPVSSYSA-N 162.236 1.545 0 30 ADAC CC(C)C[C@@H]1CCN[C@H](C(=O)O)C1 74281276 UXSHJWCSFIKOKQ-IUCAKERBSA-N 185.267 1.485 0 30 ADAC CC(C)CNc1cncnc1 83339546 WTPVFSRDJWGHKC-UHFFFAOYSA-N 151.213 1.545 0 30 ADAC CC(C)CO[C@H]1CCC[C@@H](N)C1 86407385 YNEROHUTWQLYIH-ZJUUUORDSA-N 171.284 1.929 0 30 ADAC COC[C@H]1NCc2ccccc21 86528196 LBQCTDLVDBBTNZ-SNVBAGLBSA-N 163.220 1.477 0 30 ADAC C[C@H]1CC[C@@H](C)[C@H]2C(=O)OC(=O)[C@H]12 140699831 DKEVJZAPFJJLJS-ULAWRXDQSA-N 182.219 1.368 0 30 ADAC C[C@H](O)C[S@](=O)c1ccccc1 195869626 OXMABGRJYRIPQD-UFBFGSQYSA-N 184.260 1.175 0 30 ADAC NC[C@@H]1CC[C@H]2C[C@H]2C1 211627663 BQSDLOIDYJNUGB-GJMOJQLCSA-N 125.215 1.381 0 30 ADAC CC(=O)C(C)(C)C(F)F 223780185 UDZHGMYHOSYFFC-UHFFFAOYSA-N 136.141 1.867 0 30 ADAC CN(C)[C@H]1CCc2ccccc2NC1 234252556 IBNDJMBBVBQZKX-NSHDSACASA-N 190.290 1.975 0 30 ADAC CNCCCc1scnc1C 307728442 HGRXLJHLKSAWIN-UHFFFAOYSA-N 170.281 1.604 0 30 ADAC CNc1nc2cccnc2s1 14135 OLZWNNCKMCVJCH-UHFFFAOYSA-N 165.221 1.733 0 30 ADAC CC[C@H]1CCCO1 5932960 IHMXVSZXHFTOFN-LURJTMIESA-N 100.161 1.575 0 30 ADAC Fc1cccnc1[C@@H]1CCCN1 32914751 AICJMGXBUYILIY-QMMMGPOBSA-N 166.199 1.645 0 30 ADAC Cc1cc(C(=O)O)cc2c1OCCO2 39135169 MULCPFJSRTWFGO-UHFFFAOYSA-N 194.186 1.464 0 30 ADAC CC1(C)CC=C[C@H](O)C1 39252345 RFVWTEHVBODFMT-ZETCQYMHSA-N 126.199 1.724 0 30 ADAC CCC(=O)CC1CC1 59566040 CWBXRPMPOBUVMH-UHFFFAOYSA-N 112.172 1.766 0 30 ADAC Nc1cnc(Cl)c(O)c1 82409149 TXYGZFSXMVRDAL-UHFFFAOYSA-N 144.561 1.023 0 30 ADAC NCc1conc1C1CC1 82410696 MZEAEMDUAQAURH-UHFFFAOYSA-N 138.170 1.011 0 30 ADAC COc1cc(Cl)ccc1CCO 84284430 WZLFAOGIWTWHHY-UHFFFAOYSA-N 186.638 1.883 0 30 ADAC CCCc1onc(CO)c1CC 87547563 GOWXTILIGZBVBS-UHFFFAOYSA-N 169.224 1.682 0 30 ADAC COCCOc1ccc2[nH]ncc2c1 89196781 HGIIZGLEWHWPHK-UHFFFAOYSA-N 192.218 1.588 0 30 ADAC C[C@@H](C(=O)O)c1ncccc1F 98210059 NLPKFUWSHQAPJY-RXMQYKEDSA-N 169.155 1.409 0 30 ADAC in-vitro CCCCC[C@@H](O)COC(=O)CC 5821008 SPSUSSKQSQLWFK-SECBINFHSA-N 188.267 1.881 0 30 ADAC CCC[C@H]1C=CC(=O)O1 5842863 CLCLZCBNFSGUOD-LURJTMIESA-N 126.155 1.268 0 30 ADAC O=C(O)C=Cc1ccc[nH]1 28654519 IMYGTWMJKVNQNY-UHFFFAOYSA-N 137.138 1.113 0 30 ADAC Cc1cc2ccccc2nn1 32137163 CEYRROMZZGLFSL-UHFFFAOYSA-N 144.177 1.938 0 30 ADAC CC(C)C(=O)N1CCCC1=S 39124702 DYGSTHUMFIIDIH-UHFFFAOYSA-N 171.265 1.592 0 30 ADAC CC(=O)c1cnc(S)s1 39134534 FAELLZQNLKGQGO-UHFFFAOYSA-N 159.235 1.634 0 30 ADAC COc1cc(C=O)c(C)cc1O 72233054 MNMCHJAOXXQRID-UHFFFAOYSA-N 166.176 1.522 0 30 ADAC COc1ccnc([C@@H]2CCNC2)c1 75085790 MHUDBSFLMWCWQV-MRVPVSSYSA-N 178.235 1.167 0 30 ADAC CCC[C@@H]1COCCC1=O 76575496 WHOSLAGRAHYUDL-SSDOTTSWSA-N 142.198 1.392 0 30 ADAC Clc1ccc([C@@H]2CCNC2)nc1 82394680 SSNXXKOFKRCATL-SSDOTTSWSA-N 182.654 1.812 0 30 ADAC NCC[C@H]1CCCC12CC2 82410381 YBYRZXOKKZNEGP-MRVPVSSYSA-N 139.242 1.916 0 30 ADAC Cc1oc(C(F)(F)F)nc1C(=O)O 84262265 SHWHYIYHXVHGGG-UHFFFAOYSA-N 195.096 1.700 0 30 ADAC C1=CSC=NO1 96336582 FMYSHKHSQFXYRS-UHFFFAOYSA-N 101.130 1.164 0 30 ADAC Nc1nccn1CC(F)(F)F 236346955 UCSRLEUMYFSNEX-UHFFFAOYSA-N 165.118 1.028 0 30 ADAC CCOC(=S)NC(C)(C)C 135795 JYELMZRQESRZKR-UHFFFAOYSA-N 161.270 1.696 0 30 ADAC CN[C@H]1CCc2cc(OC)ccc21 5574778 XAPXNLVCUYGNLH-NSHDSACASA-N 177.247 1.902 0 30 ADAC CC(C)(C)OC(=O)[C@H]1C[C@@H]1F 18671456 HABIHZMRBKTLDZ-WDSKDSINSA-N 160.188 1.686 0 30 ADAC Cc1cccc2c1OCC[C@@H]2O 33494971 QHICYGQJHBFCPI-VIFPVBQESA-N 164.204 1.811 0 30 ADAC in-vitro CC[C@@H](C)[C@H](C)CN 37745488 RAGDXPNFHKXRDH-RNFRBKRXSA-N 115.220 1.627 0 30 ADAC COC(=O)c1nc(C)ccc1C 38973161 MJTXVOHVISPNRW-UHFFFAOYSA-N 165.192 1.485 0 30 ADAC CC(=O)N(C)C(=S)C(C)(C)C 39124603 ZGRBSDRVTIJIRL-UHFFFAOYSA-N 173.281 1.838 0 30 ADAC Cc1nc2cccc(O)c2nc1C 39134331 NHUNVOXWVPUSBS-UHFFFAOYSA-N 174.203 1.952 0 30 ADAC CCSCC1CCNCC1 43498154 OQXRTQUMUGWVGU-UHFFFAOYSA-N 159.298 1.739 0 30 ADAC CC(C)CN(C)CC(C)(C)CO 51292912 DXNNEOCXYCTUQF-UHFFFAOYSA-N 173.300 1.593 0 30 ADAC FC(F)(F)Cc1n[nH]c(Cl)n1 70584194 LMJIQUPBRNUUOX-UHFFFAOYSA-N 185.536 1.563 0 30 ADAC C[C@@H](CO)N[C@@H]1CC[C@@H](C)C1 70643059 DDJPNQYHUGFNRV-HRDYMLBCSA-N 157.257 1.145 0 30 ADAC CCCN1Cc2cc(O)ccc2C1=O 75580116 PGSXTHNBEYPYNU-UHFFFAOYSA-N 191.230 1.758 0 30 ADAC OC[C@H]1CCOC2(CCCC2)C1 86908019 LHZYOCNAFNKPES-VIFPVBQESA-N 170.252 1.718 0 30 ADAC O=C1CCc2c(F)cc(O)cc21 88189363 HDADYBSYVRVIPL-UHFFFAOYSA-N 166.151 1.660 0 30 ADAC CC(=O)n1ncc2c(N)cccc21 89196340 PTCFRDGUPNHTSW-UHFFFAOYSA-N 175.191 1.279 0 30 ADAC CC(C)(N)c1cccnc1Cl 95761270 XQYIJSZLSMTHFY-UHFFFAOYSA-N 170.643 1.929 0 30 ADAC NC[C@H]1CCCC[C@H]1F 95829074 CGUKMUGMCFSIDE-RNFRBKRXSA-N 131.194 1.473 0 30 ADAC C1=Cc2cc3ncc2N(C1)C3 100186410 YBZBGLQEOQWCKC-UHFFFAOYSA-N 144.177 1.428 0 30 ADAC N[C@@H]1C(=O)Nc2cccc(Cl)c21 104829725 RDMXTPWBHNCLGF-ZETCQYMHSA-N 182.610 1.292 0 30 ADAC C[C@]1(C(=O)O)CCCC1(F)F 221193291 KCPKXCBWPUZJAP-ZCFIWIBFSA-N 164.151 1.897 0 30 ADAC Nc1nccnc1OC1CCCC1 230669817 QITIVBFCVZRMRC-UHFFFAOYSA-N 179.223 1.380 0 30 ADAC CC(C)N1CC[C@@H]2CCN[C@H]2C1 250495673 IUTWKWRTLRWYRA-UWVGGRQHSA-N 168.284 1.079 0 30 ADAC CC1(C)OCC[C@H]1CC(=O)O 307481879 QFHMCYRNFDPGIK-LURJTMIESA-N 158.197 1.276 0 30 ADAC COc1ccccc1OCC(N)=S 19483910 OEYLSPQAVVFYMJ-UHFFFAOYSA-N 197.259 1.360 0 30 ADAC O[C@H]1CCc2sccc21 19727104 MANOPCWSPGPWEN-LURJTMIESA-N 140.207 1.728 0 30 ADAC Fc1cccc(F)c1[C@@H]1CCN1 78678232 ROJIOACHUHGMJK-QMMMGPOBSA-N 169.174 1.999 0 30 ADAC COC(=O)c1cc(C)c(Cl)cn1 95642597 NFBXFCOGFKVJQC-UHFFFAOYSA-N 185.610 1.830 0 30 ADAC c1cc2ccsc2nn1 104460844 UYGIYVMPGNRKTG-UHFFFAOYSA-N 136.179 1.691 0 30 ADAC CC(=O)[C@H]1C(=O)[C@H](C)CC(C)(C)C1=O 116556849 NZMPUCGPIWVSMA-SVRRBLITSA-N 196.246 1.396 0 30 ADAC C=C1c2ncnn2[C@H]2CCC[C@@H]12 144610967 TYDOLVCIBASIOF-YUMQZZPRSA-N 161.208 1.646 0 30 ADAC CO[C@@H]1CC[C@H](C)[C@H](OC)O1 255964142 BDZBKFMSKWKPJT-BIIVOSGPSA-N 160.213 1.378 0 30 ADAC Cc1cccc(NC(=O)NCCO)c1 1697116 BSLBCZANLQLZJR-UHFFFAOYSA-N 194.234 1.109 0 30 ADAC C[C@H](N)C[C@H]1C=CCC1 1996495 DRGNKKDXSGEIPC-YUMQZZPRSA-N 125.215 1.690 0 30 ADAC Cc1ccc(N)c(Cl)c1N 6070734 YYQCBWFZPBTUKI-UHFFFAOYSA-N 156.616 1.813 0 30 ADAC C[C@@H](O)CN1Cc2ccccc2C1 21995230 DBQROGVTYKYREZ-SECBINFHSA-N 177.247 1.383 0 30 ADAC CC(C)=CCSCCO 33607091 IIZFSNCPYXUIHC-UHFFFAOYSA-N 146.255 1.678 0 30 ADAC CC(=O)[C@@H](C)N(C)C(C)C 35022994 LKQJQPQSMXXUGA-SSDOTTSWSA-N 143.230 1.304 0 30 ADAC CN1[C@@H]2CCCC(=O)[C@H]1CC2 38251013 NSXLLMSGQVUQOG-HTQZYQBOSA-N 153.225 1.202 0 30 ADAC CCCCc1ccncn1 39053361 LQWHJRRVAUXIST-UHFFFAOYSA-N 136.198 1.819 0 30 ADAC CCc1cnc(OC)s1 39135015 ZWPBRBFCZFWKNC-UHFFFAOYSA-N 143.211 1.714 0 30 ADAC COc1cc(F)ccc1CCC(=O)O 75068292 QEFZSCYPXORKNX-UHFFFAOYSA-N 198.193 1.852 0 30 ADAC CCOC(=O)[C@H](C(=O)O)C(C)(C)C 75578443 DBUFLUUYBYPRDP-LURJTMIESA-N 188.223 1.296 0 30 ADAC in-vitro C[C@@H]1Cc2cc(CCN)ccc2O1 82398239 ABVBSJISAFSPEN-MRVPVSSYSA-N 177.247 1.511 0 30 ADAC CCN[C@@H](C)C(=O)OC(C)(C)C 82784041 MTHSMXGRVYJXND-ZETCQYMHSA-N 173.256 1.326 0 30 ADAC C1C[C@H]2CC[C@@H](CN1)S2 104614504 CSDAKQPREBAHAU-RQJHMYQMSA-N 143.255 1.244 0 30 ADAC NC[C@@H]1CCC[C@@H]2C[C@H]12 107155923 LNDVUBMELRVYOP-CSMHCCOUSA-N 125.215 1.381 0 30 ADAC CC1(C)[C@H]2CC[C@@H](O)[C@H]1C2 256080699 DEDZBEBBIUTZAJ-XLPZGREQSA-N 140.226 1.803 0 30 ADAC CN[C@@H]1Cc2ccccc2[C@H]1C 575503497 RVQPELSRWBJIAN-LDYMZIIASA-N 161.248 1.934 0 30 ADAC OC[C@@]12C[C@H]1CCC2(F)F 2265384674 HPMUAPGJCSBQNY-RITPCOANSA-N 148.152 1.414 0 30 ADAC N=S1(=N)CCCC1 15042200 PTUHOPHIOKTEGM-UHFFFAOYSA-N 118.205 1.459 0 30 ADAC CCCCCCC(=O)OCCO 38234365 OPIZFHYNWKYUKL-UHFFFAOYSA-N 174.240 1.492 0 30 ADAC COC(=O)[C@]1(C)CC=C(C)C1 39087832 BHQBKEJRQSIDGD-SECBINFHSA-N 154.209 1.906 0 30 ADAC CC(C)[C@H]1OC(=O)[C@@H](C)[C@H]1C 39103436 PCMFQYDBDBUOKY-GJMOJQLCSA-N 156.225 1.840 0 30 ADAC Cc1cc(O)ccc1[C@@H](C)N 71453589 MKMAFRVENQCIIG-SSDOTTSWSA-N 151.209 1.720 0 30 ADAC O=C(O)c1cccc(-n2cccc2)n1 75771995 WSBDMSCYANSHMQ-UHFFFAOYSA-N 188.186 1.571 0 30 ADAC Cc1ncc(O)cc1F 95762014 GDYZCAWGBLPEBS-UHFFFAOYSA-N 127.118 1.235 0 30 ADAC in-vitro NNc1cccc(-c2cccnc2)n1 104544238 FBGDBIMCHDYMQN-UHFFFAOYSA-N 186.218 1.429 0 30 ADAC CC(F)(F)[C@H]1CCCNC1 107268341 RNGHWCYYHALVND-LURJTMIESA-N 149.184 1.641 0 30 ADAC Cc1nc2c(s1)CCNCC2 141076833 IJOXCYHYKMSECI-UHFFFAOYSA-N 168.265 1.140 0 30 ADAC O[C@H]1CCCC12CCOCC2 216717425 PKRSRKPEWPHSTA-QMMMGPOBSA-N 156.225 1.328 0 30 ADAC in-vitro OC[C@@H]1C[C@H]2C[C@H]1[C@H]1C[C@@H]12 675074064 WYMQSKOGYPUXDN-OFPUPOEVSA-N 138.210 1.271 0 30 ADAC CC(C)(C(=O)O)C12CC(C1)C2 2265381467 JLGCIQPDDSNAAW-UHFFFAOYSA-N 154.209 1.897 0 30 ADAC CC[C@@H](C)C1OCCO1 32149596 FRBNVSJPLIGZIP-ZCFIWIBFSA-N 130.187 1.405 0 30 ADAC in-vitro N[C@@H]1C[C@H]1Cc1ccccc1 32156537 YDILPQKPMIOWTJ-NXEZZACHSA-N 147.221 1.576 0 30 ADAC C[C@H]1C[C@@H]1c1cc(N)[nH]n1 34939700 PNHOYOOOPIXCBT-WHFBIAKZSA-N 137.186 1.115 0 30 ADAC in-vitro NCc1nc(-c2ccccc2F)c[nH]1 36870918 LNVVTLQQIZVHDC-UHFFFAOYSA-N 191.209 1.675 0 30 ADAC C1CN2CS[C@@H]2S1 39078026 XDEVRMXSDRYVHQ-BYPYZUCNSA-N 133.241 1.023 0 30 ADAC c1csc(CNC[C@H]2CCOC2)n1 41012062 QCBFNSRVKRGSEQ-MRVPVSSYSA-N 198.291 1.269 0 30 ADAC NC[C@@H](N)c1csc2ccccc12 54464079 PGDBMRTYHJMUIT-SECBINFHSA-N 192.287 1.860 0 30 ADAC in-vitro NC[C@@H]1CCNc2ccccc21 66352197 RXKPYLHJAFBRGA-QMMMGPOBSA-N 162.236 1.545 0 30 ADAC COc1ccc2ccnc(N)c2c1 71482602 DFGBZXMIKBTZGK-UHFFFAOYSA-N 174.203 1.826 0 30 ADAC CC(C)n1cc2c(n1)C[C@H](N)CC2 78206496 PAXCZFUKVTWYOS-SECBINFHSA-N 179.267 1.280 0 30 ADAC in-vitro CC[C@]1(C)CCCN1 78730943 LWXLWIFIZNWSAG-SSDOTTSWSA-N 113.204 1.539 0 30 ADAC NCc1ccc(OC(F)F)cc1F 83119762 DXFSRVHKKOLMFR-UHFFFAOYSA-N 191.152 1.886 0 30 ADAC in-vitro O=C1CC(c2ccncc2)C1 83119851 FPVXFPOPIJDSQA-UHFFFAOYSA-N 147.177 1.528 0 30 ADAC C[C@H](O)CN[C@H]1CCC[C@H]1C 128203695 RTCHTYFCIQYJIA-VGMNWLOBSA-N 157.257 1.145 0 30 ADAC OCCC1(F)CCC1 211609413 VBQNHCGEMDRNGM-UHFFFAOYSA-N 118.151 1.261 0 30 ADAC COc1cc(C(C)=O)sn1 307022258 GSIGLGBGYKKNKH-UHFFFAOYSA-N 157.194 1.354 0 30 ADAC Cc1c(O)ccc2c1OCCNC2 2265384711 NQRGHFSMFBNOCQ-UHFFFAOYSA-N 179.219 1.183 0 30 ADAC O=C1CC23CCCC2(C1)CC(=O)C3 135824 MQYAWHAUCDMSHX-UHFFFAOYSA-N 178.231 1.869 0 30 ADAC COCOc1ccc(C=O)cc1OC 5701205 QWQRYWWOQOUPQQ-UHFFFAOYSA-N 196.202 1.490 0 30 ADAC CC1=C[C@H](C(C)C)NC(=O)C1 39103181 DVPJXIUIIAMUIB-MRVPVSSYSA-N 153.225 1.477 0 30 ADAC CC(C)[C@@H](C)N[C@H](C)C(=O)O 49353709 VQCYYNPFCUFOPV-RNFRBKRXSA-N 159.229 1.094 0 30 ADAC C[C@H]1C[C@@H](N)CC[C@H]1C 78724417 PKVFZJADFGHKEM-CSMHCCOUSA-N 127.231 1.770 0 30 ADAC in-vitro ON1CCN(c2ccccc2)CC1 95922981 FIYPCBXQRMGEMK-UHFFFAOYSA-N 178.235 1.198 0 30 ADAC Nc1ccc2c(c1)CC[C@H](N)C2 104661087 HADYVCNHYFRQHO-JTQLQIEISA-N 162.236 1.085 0 30 ADAC Cc1cc(O)cc2c1CNCC2 223365914 LGPZJQBTRCQVNP-UHFFFAOYSA-N 163.220 1.346 0 30 ADAC C[C@@H]1OC(=O)[C@H]1C(F)(F)F 238405539 SDIHMGJZQKLLFC-HRFVKAFMSA-N 154.087 1.110 0 30 ADAC CN[C@H](C)C[C@@H]1Cc2ccccc2O1 258192611 NLGCCLRMHVMRPS-MWLCHTKSSA-N 191.274 1.988 0 30 ADAC CCOc1ccc2c(c1)ncn2C 233328 HYPDKIZNUQHHFN-UHFFFAOYSA-N 176.219 1.972 0 30 ADAC CCc1ccc2c(c1)OCO2 2558110 ARGITQZGLVBTTI-UHFFFAOYSA-N 150.177 1.978 0 30 ADAC in-vitro CC1(C(N)=O)CCCCC1 5762245 GDLOOQFSFHLRKT-UHFFFAOYSA-N 141.214 1.442 0 30 ADAC in-vitro CC(C)CCCOCC(=O)O 20506650 ZSPQDKYQNIUSBJ-UHFFFAOYSA-N 160.213 1.524 0 30 ADAC CC(=O)c1ccc2n1CCC2 32164300 NWSCEJHRUVCUSX-UHFFFAOYSA-N 149.193 1.637 0 30 ADAC endogenous,in-man CC/C(C)=C\CO 33841858 QFXSWGXWZXSGLC-XQRVVYSFSA-N 100.161 1.335 0 30 ADAC in-vitro CC[C@@]1(C(C)=O)OCCS1 39070924 HRSDDQUTRYLHEW-SSDOTTSWSA-N 160.238 1.445 0 30 ADAC C[C@@H](C(=O)O)c1cccc(O)c1 75547025 BYRVXROVZBYNOZ-ZCFIWIBFSA-N 166.176 1.580 0 30 ADAC in-vitro N[C@H]1CCCO[C@@H]1c1ccncc1 98096496 HCFJJELKYFVCQU-VHSXEESVSA-N 178.235 1.260 0 30 ADAC CN1CCc2ccccc2[C@H](O)C1 104521084 LEKOUUOPDBURLY-LLVKDONJSA-N 177.247 1.208 0 30 ADAC COc1cc(CN(C)C)ccc1N 117647900 DPQIBVKVVGXAPI-UHFFFAOYSA-N 180.251 1.339 0 30 ADAC in-vitro CCc1cncc(CC)n1 5688625 QDWOWLUANUBTGE-UHFFFAOYSA-N 136.198 1.601 0 30 ADAC endogenous,in-man CC(C)(C)c1ncc(CC(=O)O)cn1 34349935 OZQAMCDSVSENHJ-UHFFFAOYSA-N 194.234 1.401 0 30 ADAC Cc1nn(-c2ccccc2)c(=O)o1 34413690 ZOOHSVUIPYTRCD-UHFFFAOYSA-N 176.175 1.134 0 30 ADAC CCC[C@H]1CN[C@@H](CCC)CN1 39113788 JQZPCMFJWFUIAY-UWVGGRQHSA-N 170.300 1.517 0 30 ADAC C[C@@]12CN(Cc3ccccc3)C[C@@H]1N2 39115314 UMHJOLRQIBNFSJ-NWDGAFQWSA-N 188.274 1.233 0 30 ADAC C[C@@H]1CN(c2ccccc2N)CCN1 39115482 DEFBBVSVIMXNCP-SECBINFHSA-N 191.278 1.067 0 30 ADAC Cc1cc(CCN)cnc1F 44372689 LHOGRBPVXGPQTR-UHFFFAOYSA-N 154.188 1.030 0 30 ADAC O=C(O)[C@@H]1COc2ccc(F)cc21 59541070 RUVNVSVZHFURDN-SSDOTTSWSA-N 182.150 1.386 0 30 ADAC Nc1sc2c(c1C(=O)O)COCC2 75463979 SEHAXOCDNHYHOG-UHFFFAOYSA-N 199.231 1.101 0 30 ADAC O=C(O)c1cncc2ccsc12 82397291 NFBJYOHDNFMBHR-UHFFFAOYSA-N 179.200 1.995 0 30 ADAC c1c2n3cc4c5c(c1c53)[C@@H]42 100248530 MMKJOBDQSROZOT-LURJTMIESA-N 125.130 1.775 0 30 ADAC CCOC(=O)Cc1ccc(O)c(C)c1 104457869 SFSINBRPRMNWIH-UHFFFAOYSA-N 194.230 1.806 0 30 ADAC COC1=NCCCC12CCOCC2 675049958 CFWGURVGLVCBNM-UHFFFAOYSA-N 183.251 1.622 0 30 ADAC O[C@@H]1C[C@H]2CC[C@@H]1CC2 2265296175 BDNQWBJLWGNPAL-GJMOJQLCSA-N 126.199 1.557 0 30 ADAC OC[C@]1(C(F)(F)F)CCCS1 2265381439 BEGVVQFHWPWOBH-YFKPBYRVSA-N 186.198 1.807 0 30 ADAC CCCOC[C@@H](C)OC[C@H](C)O 5835788 WEZPLQKRXDBPEP-DTWKUNHWSA-N 176.256 1.199 0 30 ADAC N=C(N)c1cnc(-c2ccccc2)nc1 39121320 PFLCPIAKKLJDCK-UHFFFAOYSA-N 198.229 1.428 0 30 ADAC C1CCC([C@H]2CCN2)C1 78677652 WWTQWGUZKPTNIS-MRVPVSSYSA-N 125.215 1.539 0 30 ADAC C[C@@H]1CCC[C@@]12CNC(=O)C2 85133635 VZLDTLPZABHGLE-VXNVDRBHSA-N 153.225 1.313 0 30 ADAC in-vitro COC(=O)c1ccc(C(C)=O)cc1F 114684624 AKKZZOPOAWJQNR-UHFFFAOYSA-N 196.177 1.815 0 30 ADAC in-vitro CCOC(=O)C1=CCCC[C@@H]1O 135699842 UBESRLLLKNDABE-QMMMGPOBSA-N 170.208 1.021 0 30 ADAC N=C1Cc2ccccc2CO1 143295909 YKSYXURMRBAVKT-UHFFFAOYSA-N 147.177 1.737 0 30 ADAC N[C@@H](c1ccccc1)C1(CO)CCC1 238854639 OQIOVDLNYHDZBT-NSHDSACASA-N 191.274 1.849 0 30 ADAC in-vitro CN1CCC[C@H]1[C@H]1CCCCN1 238855906 UADZBVXKQFURSB-ZJUUUORDSA-N 168.284 1.223 0 30 ADAC O=C(O)C[C@@H]1CC2(CCCC2)CO1 721848841 ULCXYGLVKWWCSQ-MRVPVSSYSA-N 184.235 1.810 0 30 ADAC C=CNC(=O)N1CCCCCC1=O 5157933 VGRKPIRDMXWKDE-UHFFFAOYSA-N 182.223 1.242 0 30 ADAC COc1ccc2[nH]c(=O)c(C)nc2c1 12249761 ZXYAFSDFNOGZSM-UHFFFAOYSA-N 190.202 1.240 0 30 ADAC CC(F)(F)C(F)(F)CC(=O)O 17414719 RZKLIBDRQKGYAV-UHFFFAOYSA-N 174.093 1.752 0 30 ADAC C[C@@H](CN)C1CCCC1 19726305 BFDSHANQIVLFPX-ZETCQYMHSA-N 127.231 1.771 0 30 ADAC CCOc1cnc(C)nc1 39053324 VSERGMRZNGXZRK-UHFFFAOYSA-N 138.170 1.184 0 30 ADAC CC=C=C[C@@](C)(O)C(C)=O 39069016 LKMAEVQCRIRHRS-XCGJVMPOSA-N 140.182 1.058 0 30 ADAC CC[C@H]1OCCn2cccc21 39080193 AJTYMZRARFHNGF-SECBINFHSA-N 151.209 1.969 0 30 ADAC Nc1nccc2scnc12 39134797 WBCDWWNPOVCQMK-UHFFFAOYSA-N 151.194 1.274 0 30 ADAC CC[C@@H](N)Cc1n[nH]c2ccccc12 44409834 WLVILSUKHWPUSX-MRVPVSSYSA-N 189.262 1.843 0 30 ADAC CC[C@@]1(C)C[C@@H]1N 52126097 QKFNHSOEBYDPGI-WDSKDSINSA-N 99.177 1.134 0 30 ADAC c1c[nH]c(-c2cscn2)n1 82703630 GNJZOFQWXUDAEZ-UHFFFAOYSA-N 151.194 1.533 0 30 ADAC CC(C)(C)C[C@@H]1CNC(=O)O1 83967260 QITDQYHNAWOLCR-ZCFIWIBFSA-N 157.213 1.531 0 30 ADAC in-vitro COC(=O)c1ccc(CCO)c(F)c1 257984528 DXQYLGSDYZSHDD-UHFFFAOYSA-N 198.193 1.147 0 30 ADAC Nc1nc(N)c2ccc(Cl)cc2n1 1682790 QKOTXKPWZCAXLB-UHFFFAOYSA-N 194.625 1.448 0 30 ADAC CCOC[C@@H](C)C(=O)OCC 5650751 DPBFTBZRGJZMOJ-SSDOTTSWSA-N 160.213 1.222 0 30 ADAC CC(=O)c1cn(C(C)=O)c(C)n1 22000952 WVUUNQLBCBUIIE-UHFFFAOYSA-N 166.180 1.054 0 30 ADAC CC1(C)[C@H]2C[C@@H]1[C@](C)(N)[C@H](CO)C2 32098964 VETFELSGHLFPFA-UYAYMFIHSA-N 183.295 1.378 0 30 ADAC COC(=O)[C@H]1CC=C[C@@H]1C 39087217 KOIOQUNLIZTNKL-BQBZGAKWSA-N 140.182 1.372 0 30 ADAC NCCOc1cccc2occc12 39089948 BTSQEGIHPFLYMJ-UHFFFAOYSA-N 177.203 1.770 0 30 ADAC CCc1cnc(N)c(CC)n1 39113414 KSCOWLOGCYJWCN-UHFFFAOYSA-N 151.213 1.184 0 30 ADAC Cc1cc(C)c(CO)cn1 39225412 XJOAHYSTSQWYQI-UHFFFAOYSA-N 137.182 1.191 0 30 ADAC CO[C@@H]1CCC[C@H](CN)C1 69846039 WDZRIXASMZZTBL-JGVFFNPUSA-N 143.230 1.150 0 30 ADAC CN(C)C[C@@H]1CCCC(=O)C1 148907634 ODCYUMJMNPYNMG-MRVPVSSYSA-N 155.241 1.307 0 30 ADAC Cc1ccn2c(N)cnc2c1C 238539644 MVTJEXVJCCLZPN-UHFFFAOYSA-N 161.208 1.533 0 30 ADAC C=Cn1cc(Cl)ccc1=O 238790191 DOKVVXAHHPWUNC-UHFFFAOYSA-N 155.584 1.602 0 30 ADAC COC(=O)[C@@H]1CN[C@@H]2CCCC[C@H]2C1 250372087 PHEFKYSTLHCFSP-LPEHRKFASA-N 197.278 1.328 0 30 ADAC Cn1ncc2ccc(N)c(F)c21 259409727 MDELDFQWDKOAAL-UHFFFAOYSA-N 165.171 1.295 0 30 ADAC COC(=O)[C@H](C)SC(F)(F)F 307729591 JGGKRHDACDANOV-VKHMYHEASA-N 188.170 1.801 0 30 ADAC CC1(C)CO[C@H](CC(=O)O)C1 606246624 SESQXVXDKFUAJW-ZCFIWIBFSA-N 158.197 1.276 0 30 ADAC Nc1cnn([C@H]2CC2(F)F)c1 950757541 RHLZMATYLDITGM-YFKPBYRVSA-N 159.139 1.045 0 30 ADAC CCc1ccc(OC(N)=O)cc1 1083820 WBBJNNIOVSTUQP-UHFFFAOYSA-N 165.192 1.707 0 30 ADAC C=CN(C=C)C=C 2004417 VIJMMQUAJQEELS-UHFFFAOYSA-N 95.145 1.719 0 30 ADAC C[C@@]1(c2ccccc2)CCC(=O)N1 6067282 QQPZUNZVKFTDSY-NSHDSACASA-N 175.231 1.812 0 30 ADAC Cn1cc(NC2CCOCC2)cn1 36304699 QSCAGDQZSRZPOH-UHFFFAOYSA-N 181.239 1.011 0 30 ADAC N[C@]1(C(=O)O)CC[C@@H]2CCCC[C@H]2C1 37263066 FCWXRPOXFQYJOG-ATZCPNFKSA-N 197.278 1.759 0 30 ADAC Cc1ccc2c(n1)N[C@H](C)C(=O)N2 39114041 SNEUWCOJEUGPFV-ZCFIWIBFSA-N 177.207 1.143 0 30 ADAC CC(C)(C)Nc1nncs1 39140482 XNQTUNHFIIWKKQ-UHFFFAOYSA-N 157.242 1.749 0 30 ADAC CC[C@@H](O)c1ccc[nH]1 45803018 SOWHUZQWXOKGPU-SSDOTTSWSA-N 125.171 1.458 0 30 ADAC Cc1ccc(N)cc1NCC(=O)O 53735596 XSUMJRZVEFLPDE-UHFFFAOYSA-N 180.207 1.074 0 30 ADAC CC(C)(C)OC(=O)[C@]1(C)CCCN1 70618293 WAOBLRSJQYXNJU-JTQLQIEISA-N 185.267 1.470 0 30 ADAC Nc1c(C(=O)O)sc2c1CCCC2 82385060 FGHTVTKSIDJJIN-UHFFFAOYSA-N 197.259 1.907 0 30 ADAC NC1(c2cscn2)CC1 82707745 LLSAMNJINZUZJT-UHFFFAOYSA-N 140.211 1.091 0 30 ADAC Nc1ccc(-c2cccc(F)n2)cn1 91368500 SOUPLOMHUSDVHI-UHFFFAOYSA-N 189.193 1.865 0 30 ADAC C1=CN2c3ccccc3N=C[C@H]2N1 100281201 AVJCRMUWQQDESX-JTQLQIEISA-N 171.203 1.609 0 30 ADAC Clc1ncc2nccc-2[nH]1 113179086 ANOFLIFCBIKVDD-UHFFFAOYSA-N 153.572 1.563 0 30 ADAC CC(=O)c1cc(N)c(O)cc1F 218229163 HHRVFLMCPYALDU-UHFFFAOYSA-N 169.155 1.316 0 30 ADAC NC[C@@H]1[C@H]2CCCCC[C@H]21 250807020 CRUCANIYCBTFCJ-BRPSZJMVSA-N 139.242 1.771 0 30 ADAC COC(CC1CCC1)(OC)OC 308030741 IVYNOHFOSBJPQN-UHFFFAOYSA-N 174.240 1.770 0 30 ADAC O=C(O)[C@]12CSC[C@H]1C2(F)F 2265384629 BVWILZWQUVZTMT-WUJLRWPWSA-N 180.175 1.069 0 30 ADAC CC[C@@H](C)CCCO 2578920 YNPVNLWKVZZBTM-SSDOTTSWSA-N 116.204 1.805 0 30 ADAC CC(C)[C@H]1NC(=O)NCC1(C)C 5442567 IHHDKPLQNIJYFX-SSDOTTSWSA-N 170.256 1.350 0 30 ADAC c1nc2c(c3c1CC3)CC2 39050379 DPFAPBTZZVVYKE-UHFFFAOYSA-N 131.178 1.279 0 30 ADAC O=C(c1ccccc1)c1cncnc1 39438954 WWYYPQVGITYPJB-UHFFFAOYSA-N 184.198 1.708 0 30 ADAC in-vitro COC[C@@H](C)Oc1ccc(CO)cc1 69902571 FLODLTXQHMPSBW-SECBINFHSA-N 196.246 1.593 0 30 ADAC CC(C)Cc1cnccc1CC(=O)O 74248134 GBJZWNHJHGZAGT-UHFFFAOYSA-N 193.246 1.907 0 30 ADAC CCn1ccc(CNC)c1 85584791 PAQTZJCQRHONNN-UHFFFAOYSA-N 138.214 1.227 0 30 ADAC in-vitro CCOC(=O)c1ccc(C(C)=O)nc1 95642220 DHPDCCVUUOAWFW-UHFFFAOYSA-N 193.202 1.461 0 30 ADAC CN1C[C@H]2CC[C@@H](C2)C1 100080953 FQNWRNJCZRKPPT-YUMQZZPRSA-N 125.215 1.348 0 30 ADAC CCOC(=N)C(F)F 104470322 HWLMPFHCNWKLLT-UHFFFAOYSA-N 123.102 1.265 0 30 ADAC C[C@]12CCCN[C@@H]1CCC2 258625577 XCKGAZROFBPRGX-BDAKNGLRSA-N 139.242 1.929 0 30 ADAC CC[C@H]1CNc2cnccc2NC1=O 306295899 CEDPPAKFZCUQJE-ZETCQYMHSA-N 191.234 1.472 0 30 ADAC O=C1C[C@H]2C[C@@H](O1)[C@H]1CCC[C@H]12 606573351 MHCQWHPTAZHNSX-RYPBNFRJSA-N 166.220 1.738 0 30 ADAC C[C@@H](CCC(=O)c1ccoc1)C(=O)O 13375684 IVEUNBPJQOKPGL-ZETCQYMHSA-N 196.202 1.963 0 30 ADAC endogenous,in-man O=C1CC[C@@H](c2cccnc2)O1 22066199 TUQJJRAPYHGKLP-QMMMGPOBSA-N 163.176 1.460 0 30 ADAC in-vitro CCO[C@H](C[C@@H](CC)OC)OC 33611526 XAPMEYQVHUTUEC-RKDXNWHRSA-N 176.256 1.811 0 30 ADAC Cc1cn(-c2ccc(C=O)cc2)cn1 34441230 PVVBFOHONHPONZ-UHFFFAOYSA-N 186.214 1.993 0 30 ADAC CS[C@@H]1CCCC[C@H]1N 39283036 FYQACJYFRNDZMT-RNFRBKRXSA-N 145.271 1.619 0 30 ADAC in-vitro Cc1n[nH]c(C)c1C(=O)OC(C)(C)C 87222848 ODTLGFXSJJSANW-UHFFFAOYSA-N 196.250 1.982 0 30 ADAC CCCCC[C@@H]1C(=O)NN=C1COC 100397326 BDBJCDGXOALHDK-QMMMGPOBSA-N 198.266 1.315 0 30 ADAC C[Si](C)(C)c1ccoc1 196222716 UKWXFLCAYWYEBH-UHFFFAOYSA-N 140.258 1.825 0 30 ADAC CC(C)[C@@H]1NC[C@H]1C(C)C 219188519 WWLNAMPNLITESQ-IUCAKERBSA-N 141.258 1.886 0 30 ADAC COc1cccc2ncc(O)cc12 238339916 PAGWIHWKNOFMIP-UHFFFAOYSA-N 175.187 1.949 0 30 ADAC O=C1CC[C@H]2CC[C@@H]1C2 1636232 SXFPXZSENHPCSH-RNFRBKRXSA-N 124.183 1.766 0 30 ADAC CCCCCCC1=NCCN1CCO 5820262 WXHNLQJZJOWHJB-UHFFFAOYSA-N 198.310 1.663 0 30 ADAC C[C@](CN)(CO)Cc1cccs1 11978653 UHXULCRYLGXENR-VIFPVBQESA-N 185.292 1.248 0 30 ADAC in-vitro CC(=O)C[C@@H]1CCC(=O)[C@H]1C 39111647 AYTBRGTVZZAACL-YUMQZZPRSA-N 154.209 1.581 0 30 ADAC OC[C@@H]1CNCC[C@H]1c1ccccc1 138866149 CCYONUQTZTYVFP-RYUDHWBXSA-N 191.274 1.372 0 30 ADAC O=C(c1cc[nH]n1)C(F)(F)F 950757467 HRRHIOCEIKYIJX-UHFFFAOYSA-N 164.086 1.155 0 30 ADAC O=C(O)CCC(F)(F)C(F)F 17547933 CDQZHHIXHOETPG-UHFFFAOYSA-N 174.093 1.752 0 30 ADAC CC1(C)[C@H]2CC[C@]1(C)C(=O)N2 33603591 OSAYUIJRYXXRAG-HZGVNTEJSA-N 153.225 1.311 0 30 ADAC CC(=O)OC(OC(C)=O)c1ccoc1 34597060 VNIJZYKMCYTIHB-UHFFFAOYSA-N 198.174 1.404 0 30 ADAC CC(=O)CC1CC=CC1 38312131 JRONMXYZUYUUJB-UHFFFAOYSA-N 124.183 1.932 0 30 ADAC COC(=O)[C@]12N=NC[C@H]1C2(C)C 39058706 JSNTTWKRLLJLOB-YLWLKBPMSA-N 168.196 1.020 0 30 ADAC CC(=O)NC1=C(C)CS[C@H](C)C1 39126404 CFTPXKRTDKSPGM-SSDOTTSWSA-N 185.292 1.922 0 30 ADAC Nc1cc([C@H]2CCOC2)ccn1 44121974 XHRJSTHWGCCOOE-QMMMGPOBSA-N 164.208 1.168 0 30 ADAC FC(F)CO[C@H]1CCCNC1 51787135 DIWGFUWJBXFWGX-LURJTMIESA-N 165.183 1.020 0 30 ADAC CC[C@H](N)c1c(C)noc1C 74342925 YFFYOGPQXYFJPB-ZETCQYMHSA-N 154.213 1.701 0 30 ADAC in-vitro C[C@H]1Cc2[nH]cnc2C(C)(C)N1 82403286 TWAVMXPZCJYMLG-LURJTMIESA-N 165.240 1.179 0 30 ADAC C[C@H]1CCOCCC1=O 149184204 PTIXGRVDLAHDQN-LURJTMIESA-N 128.171 1.002 0 30 ADAC NC[C@@H]1CCc2cc(F)cc(F)c21 214325669 SCYVBKIKEODEHK-ZETCQYMHSA-N 183.201 1.953 0 30 ADAC N=C(N)c1cccc(C(F)F)n1 757195947 LWMMHIONBRSPEK-UHFFFAOYSA-N 171.150 1.303 0 30 ADAC CN(Cc1ccccc1)CC(C)(C)N 19685443 KEVBULSQPZAIAF-UHFFFAOYSA-N 192.306 1.856 0 30 ADAC in-vitro O=C1CCOc2cnccc21 20975727 OONYBZAPPAYQCQ-UHFFFAOYSA-N 149.149 1.047 0 30 ADAC C[C@@]12CCCN1CCC(=O)C2 38415836 KZORZKXCQFWVDB-VIFPVBQESA-N 153.225 1.204 0 30 ADAC CC(C)Oc1ccc(N(O)C=N)cn1 39122102 HTOUYMIIAIVWFK-UHFFFAOYSA-N 195.222 1.671 0 30 ADAC C/C=C(\C)CC(=O)OC 39393973 OUARJKDCCMXOEF-GQCTYLIASA-N 128.171 1.516 0 30 ADAC CC(C)[C@](C)(Br)C(=O)O 59603279 LGRZFBRXALOYRJ-LURJTMIESA-N 195.056 1.881 0 30 ADAC O=C(O)c1ccc(OCF)cc1 79962071 YJDLLZWLIZBXMQ-UHFFFAOYSA-N 170.139 1.691 0 30 ADAC C1C[C@@H]2C[C@H]2CCN1 82411825 OVALKVVPPLZZRD-RNFRBKRXSA-N 111.188 1.006 0 30 ADAC CC(C)(C)c1cncc(CN)c1 225302782 SLQODYPLKQZZOP-UHFFFAOYSA-N 164.252 1.838 0 30 ADAC C[C@H]1CN(Cl)[C@@H](C)CN1Cl 238465838 IVRLPPGKJJZQJZ-WDSKDSINSA-N 183.082 1.689 0 30 ADAC N[C@H]1CC[C@@H](OC(F)(F)F)C1 307135047 PNPKBKBHPYUXOM-CRCLSJGQSA-N 169.146 1.403 0 30 ADAC Cc1nn(C)c(Cl)c1F 307619115 WGHWXGBASVMITQ-UHFFFAOYSA-N 148.568 1.521 0 30 ADAC O=C1CCC[C@@H]2CCC(=O)[C@@H]12 1768290 QPYDYNMZXFQNEK-HZGVNTEJSA-N 152.193 1.335 0 30 ADAC CN1CC[C@@H](CO)[C@@H]1c1cccnc1 6570729 JJGXQIZRJPRSOS-QWRGUYRKSA-N 192.262 1.067 0 30 ADAC C/C=C1/C[C@H]2CCCN2C1 18426458 WWTKSSAAIDKRSN-GNJCPQTGSA-N 137.226 1.801 0 30 ADAC C=C=C[C@@H](CC(C)=O)OC 39068995 MCDDSTZGEWBPAH-QMMMGPOBSA-N 140.182 1.322 0 30 ADAC Cc1cccc(-c2c[nH]c(=O)[nH]2)c1 42750030 WRXYNKBYYJSFCH-UHFFFAOYSA-N 174.203 1.678 0 30 ADAC Cc1ccc([C@@H]2CCNC2=O)cc1 58518792 UULDUVQNJCCRSJ-JTQLQIEISA-N 175.231 1.599 0 30 ADAC O[C@H](c1ncc[nH]1)C(F)(F)F 96336852 MKTAGPGPPNUHJX-GSVOUGTGSA-N 166.102 1.005 0 30 ADAC CC(=O)OCC[Si](C)(C)C 195029838 LZQFCHRCTZAAER-UHFFFAOYSA-N 160.289 1.888 0 30 ADAC O=C1[C@@H]2C=C[C@@H]2[C@@H]2C[C@H]12 306352844 ADXLIAGMLNOWRF-VZFHVOOUSA-N 120.151 1.007 0 30 ADAC CCOC(=O)[C@]1(C)C[C@H]1F 34348323 CVBPBZPTADJAAG-IYSWYEEDSA-N 146.161 1.298 0 30 ADAC C[C@@]12CCCN(CC1)C2 38995472 YBTMZSNBQUWTHE-MRVPVSSYSA-N 125.215 1.492 0 30 ADAC CCOC(=O)[C@H]1CSN=N1 39058197 OHFSRAPKMWPCTJ-SCSAIBSYSA-N 160.198 1.032 0 30 ADAC CC[C@H](CN)C(=O)OC(C)(C)C 83593612 BBYKVBSBWJNBCG-SSDOTTSWSA-N 173.256 1.313 0 30 ADAC O=C(O)[C@@]1(C(F)(F)F)CC[C@H](O)C1 199770749 OTLMLZSMRSASQE-UJURSFKZSA-N 198.140 1.165 0 30 ADAC CC(F)(F)c1ncc(CN)s1 214180555 DTPWXESLRBDMMX-UHFFFAOYSA-N 178.207 1.714 0 30 ADAC Cc1c[nH]c([C@@H](N)C2CC2)n1 238519512 OHBMBOVXGHXUAW-ZETCQYMHSA-N 151.213 1.128 0 30 ADAC NC1=Nc2ccc(Cl)cc2C1 307020759 ZUAOSEDXFZMAFI-UHFFFAOYSA-N 166.611 1.885 0 30 ADAC in-vitro OCC[C@@H]1CCC[C@@H]2C[C@H]12 958720138 AFOFPDRRIBNHAS-DJLDLDEBSA-N 140.226 1.805 0 30 ADAC C/C=C/CSCCO 35611768 CVRGMEGHJGCFII-NSCUHMNNSA-N 132.228 1.288 0 30 ADAC CCCC[C@@](C)(CN)C(=O)O 39135413 RHTRLKRXSAVPIF-QMMMGPOBSA-N 159.229 1.226 0 30 ADAC COc1ccc([C@@H]2CCNC2)cc1F 49811480 ZGMOAKSZDKNKTF-SECBINFHSA-N 195.237 1.911 0 30 ADAC O=C(O)c1ccc2oncc2c1 82850608 PUODCXVXSZEMHS-UHFFFAOYSA-N 163.132 1.526 0 30 ADAC OC[C@@H]1CCOC2(CCCC2)C1 86908015 LHZYOCNAFNKPES-SECBINFHSA-N 170.252 1.718 0 30 ADAC COc1cc(C)c(O)cc1N 96347701 MUHQJMUYRYHUIW-UHFFFAOYSA-N 153.181 1.291 0 30 ADAC C1N[C@@H]2CC[C@@H]3C[C@@H]2[C@@H]13 100247424 NGQBNOBTEYCVBX-OOJXKGFFSA-N 123.199 1.004 0 30 ADAC CCC(=O)c1cnco1 204299252 IBDQWEAVPHTJES-UHFFFAOYSA-N 125.127 1.267 0 30 ADAC NC[C@]1(c2ccccc2)CCCO1 675050572 YGPVHBJITYMBBL-NSHDSACASA-N 177.247 1.651 0 30 ADAC CC(=O)N(C(C)=O)c1ccccc1C 22009549 DQNSOAZBRJBCHT-UHFFFAOYSA-N 191.230 1.894 0 30 ADAC C1CC[C@@H]2CNC[C@@H]2CC1 24513163 CLGNZNKTKHGQJT-DTORHVGOSA-N 139.242 1.786 0 30 ADAC CC(=O)[C@H]1C[C@@H](CO)C1(C)C 39070298 RRFQMYCDTHUGSU-JGVFFNPUSA-N 156.225 1.230 0 30 ADAC Cc1nc(C(C)C)c[n+]([O-])c1C 39104127 MCDIJTBBQOLSSS-UHFFFAOYSA-N 166.224 1.455 0 30 ADAC CCOC(=O)[C@@H](O)C1(F)CCCC1 39112116 ZRFSISRRFHDOGX-SSDOTTSWSA-N 190.214 1.193 0 30 ADAC Fc1ccc([C@H]2CCNC2)cn1 74338000 YRCLEFLZNSOPLT-QMMMGPOBSA-N 166.199 1.298 0 30 ADAC N=C(N)[C@H]1CCOc2ccccc21 82002548 FBAXQQAIEXHLEJ-QMMMGPOBSA-N 176.219 1.489 0 30 ADAC C[C@@H]1C[C@H](C(F)(F)F)CN1 82841941 IIVOUOGIEWBEEM-UHNVWZDZSA-N 153.147 1.547 0 30 ADAC N=C(N)c1noc2ccccc12 84290582 PPWGJDNKTUZLHO-UHFFFAOYSA-N 161.164 1.112 0 30 ADAC COC(=O)[C@@H]1CCC[C@@H](N)CC1 215471276 NBWDADGCWZGJAF-HTQZYQBOSA-N 171.240 1.067 0 30 ADAC C[C@H](O)[C@H]1Cc2ccccc2CN1 218892062 AWXQGNNJUXZPRU-GZMMTYOYSA-N 177.247 1.082 0 30 ADAC COC(=O)N[C@]12CCC[C@@H]3[C@H](CC1)[C@H]32 263589575 NGEPCLPQUYYYDU-UYAYMFIHSA-N 195.262 1.921 0 30 ADAC O=C(O)[C@@H]1S[C@H]2C=C[C@H]1CC2 306221740 UNTBBGPGONQOTC-LYFYHCNISA-N 170.233 1.521 0 30 ADAC c1cc2n(c1)CCCC2 32143285 QYASHELNMUPRKF-UHFFFAOYSA-N 121.183 1.824 0 30 ADAC C[C@@H]1C[C@H](O)CC(C)(C)C1=O 34273448 CSPVUHYZUZZRGF-RQJHMYQMSA-N 156.225 1.373 0 30 ADAC Nc1ccccc1-c1nnc(O)o1 39318490 TXCJPLZFJGBEJM-UHFFFAOYSA-N 177.163 1.024 0 30 ADAC CC(C)c1noc(Cl)n1 51690512 FBIASHIOEXPRSD-UHFFFAOYSA-N 146.577 1.846 0 30 ADAC in-vitro NNc1ccncc1Cl 59281711 PWLPDTCXZOVJBP-UHFFFAOYSA-N 143.577 1.021 0 30 ADAC in-vitro NCCCCC(=O)N1CCCCC1 69732810 BWRJQQUEDFULTC-UHFFFAOYSA-N 184.283 1.128 0 30 ADAC Cc1cc(N)cc(C(=O)O)c1F 71618568 HFUQLUNLHFMEEC-UHFFFAOYSA-N 169.155 1.415 0 30 ADAC C[C@H]1CC[C@@](C)(C(=O)O)C1 77260356 MNBGIYKPOPYYSB-POYBYMJQSA-N 142.198 1.897 0 30 ADAC in-vitro Nc1cc(C(=O)C(F)(F)F)ccn1 95761289 IWTVLAQSVHHMKI-UHFFFAOYSA-N 190.124 1.409 0 30 ADAC O=C1CCC[C@@H]2SCCS[C@@H]12 96328855 SSIHDNAJIHOYLM-YUMQZZPRSA-N 188.317 1.957 0 30 ADAC Nc1ccc2c(c1)CCC[C@H]2O 98095322 UOPYHMZDRXKRSV-SNVBAGLBSA-N 163.220 1.639 0 30 ADAC in-vitro C[C@H](N)Cc1ccc2c(c1)C[C@@H](C)O2 107353513 YHGHOTMHEKKYDI-DTWKUNHWSA-N 191.274 1.900 0 30 ADAC O=C1CCCCC12CCOCC2 107404324 ZSACKQJKNDFANK-UHFFFAOYSA-N 168.236 1.926 0 30 ADAC CONC[C@@H]1CCC[C@@H](C)C1 133011062 DSLUTXRJUCVRJH-RKDXNWHRSA-N 157.257 1.964 0 30 ADAC O=C1C[C@@H](c2cc(F)cc(F)c2)CN1 228787952 QBLNGTDDICVLKQ-SSDOTTSWSA-N 197.184 1.568 0 30 ADAC CC1(C)CC[C@@H](CCN)OC1 675050836 RPCMANPQGDZWBI-QMMMGPOBSA-N 157.257 1.540 0 30 ADAC N#[N+]C=C1C=CC(=[N+]([O-])O)C=C1 5187598 ZGHWCFTVGZBVSP-UHFFFAOYSA-N 164.144 1.190 0 30 ADAC CCC[C@@H]1CCCOC1=O 5839582 LANLMKRVDNOZFB-SSDOTTSWSA-N 142.198 1.740 0 30 ADAC endogenous,in-man CCOCC(=O)Nc1cc(C)ccn1 5948378 WLJCLLQZQPMUAZ-UHFFFAOYSA-N 194.234 1.365 0 30 ADAC C=C[P@@](C)(=O)O 6068350 ZNBYZIRVKBMNRF-UHFFFAOYSA-N 106.061 1.030 0 30 ADAC COCCC[C@H](N)Cc1ccccc1 53816852 YPBVXODZCVRZQH-LBPRGKRZSA-N 193.290 1.983 0 30 ADAC in-vitro O=C1COC[C@H]1Cc1ccccc1 76601317 UABYXFFGUUYCAX-SNVBAGLBSA-N 176.215 1.445 0 30 ADAC C[C@H](N)c1cc2cnccc2o1 82850475 GRRYGMAFEKWZSG-LURJTMIESA-N 162.192 1.848 0 30 ADAC COC(=O)c1c[nH]c2ccc(C)nc12 95845503 FAVZZWRMDILSBY-UHFFFAOYSA-N 190.202 1.658 0 30 ADAC CCOC(=O)c1noc(N)c1Cl 107073043 LTBDAVFYKGJEJK-UHFFFAOYSA-N 190.586 1.087 0 30 ADAC Clc1cc(Br)[nH]n1 148559966 XSRGYFXCFOOSBM-UHFFFAOYSA-N 181.420 1.826 0 30 ADAC C=C[Si](C)(C)CNC(=O)OC 195801576 YJYHJYZRKCVDCW-UHFFFAOYSA-N 173.288 1.315 0 30 ADAC C=CC(=O)Oc1ccc(OC)cc1 5733407 WFJNXICXEHGDLB-UHFFFAOYSA-N 178.187 1.787 0 30 ADAC CN(C)[C@H](O)c1ccccc1 36399552 GALLYJPJRSKTMN-SECBINFHSA-N 151.209 1.239 0 30 ADAC CC1(C)[C@H]2CC[C@](CN)(CC(=O)O)[C@H]21 38761801 QDAFOWRBCRPETR-JVUFJMBOSA-N 197.278 1.472 0 30 ADAC CNc1ccccc1N1CCNCC1 75580360 FDZXJVNEJMPIHD-UHFFFAOYSA-N 191.278 1.138 0 30 ADAC COC[C@@H]1CCC(=O)C1 86528220 VODWVODTWFOXGS-ZCFIWIBFSA-N 128.171 1.002 0 30 ADAC in-vitro Nc1cc(O)cnc1Cl 95761860 NIHCHQIYMOEGEF-UHFFFAOYSA-N 144.561 1.023 0 30 ADAC OCc1n[nH]c2cccc(F)c12 96304870 SKMTULVTSGFNJB-UHFFFAOYSA-N 166.155 1.194 0 30 ADAC C1=CC2=C3CC4=C([C@@H]34)[C@@H]2N=C1 96341688 OCKIMODCXQMMBG-WCBMZHEXSA-N 141.173 1.636 0 30 ADAC O=Nc1ccc(NO)cc1 100301795 DZCCLNYLUGNUKQ-UHFFFAOYSA-N 138.126 1.886 0 30 ADAC in-vitro O=C(O)c1ncn2cccc(Cl)c12 107318086 QOZVLFKLIWEYPS-UHFFFAOYSA-N 196.593 1.686 0 30 ADAC COc1cccc2c1NCCN2C 129736169 QSTSTQKHYCQOPS-UHFFFAOYSA-N 178.235 1.557 0 30 ADAC O=C(O)[C@H]1COCc2ccccc21 148609081 YSEGNWMBIKUZBY-VIFPVBQESA-N 178.187 1.385 0 30 ADAC CCOC(=O)[C@@H]1[C@@H](C)CCC[C@@H]1O 238796752 MCDNIGYEPWINQO-XHNCKOQMSA-N 186.251 1.347 0 30 ADAC CCCCO[C@@H](C)COC[C@H](C)O 5821515 RUYKSFADZRVSQT-UWVGGRQHSA-N 190.283 1.589 0 30 ADAC CO[C@@H]1CCCC[C@H]1N(C)C(C)=O 8306928 QZYGBDMXRSXRAB-NXEZZACHSA-N 185.267 1.422 0 30 ADAC CCOC(=O)[C@H]1C[C@H]1c1ccncc1 40435108 UGYNFXSWOUTZCL-UWVGGRQHSA-N 191.230 1.748 0 30 ADAC C[C@H](O)[C@H](N)c1ccccc1F 41168219 DWXYPVJJOLRWQJ-RCOVLWMOSA-N 169.199 1.206 0 30 ADAC O=C(O)C1C[C@@H]2CCCC[C@H](C1)C2=O 76636818 RPJIOCUMCVSAPA-JVHMLUBASA-N 196.246 1.857 0 30 ADAC NCc1coc(Br)c1 82868789 LSFRDKRXWZGJFT-UHFFFAOYSA-N 176.013 1.501 0 30 ADAC C#Cc1ccc([C@H]2C[C@@H]2C(=O)O)cc1 116498186 NOTUJGVXJQPVGG-MNOVXSKESA-N 186.210 1.856 0 30 ADAC C[C@]1(C(=O)O)CCO[C@]12CC2(F)F 950757293 PTAZIOFIOQWQFE-RNFRBKRXSA-N 192.161 1.275 0 30 ADAC OCCCCCF 2389909 FQBZGBYYKHMJFU-UHFFFAOYSA-N 106.140 1.119 0 30 ADAC CCOCC(=O)N1CCC(C)CC1 2734881 ONNUGFMLRXPZQM-UHFFFAOYSA-N 185.267 1.281 0 30 ADAC CCCCCC(O)(O)CC 5820183 AZJXQVRPBZSNFN-UHFFFAOYSA-N 146.230 1.658 0 30 ADAC CC(=O)N[C@H]1CCc2cc(F)ccc21 34618873 PXELIROYYBOOFO-NSHDSACASA-N 193.221 1.949 0 30 ADAC O[C@@H]1CC[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 34621700 NZHBXAIWRAYMLP-ZOZBQHSOSA-N 150.221 1.579 0 30 ADAC CCCN(C)Cc1ccc(C(=O)O)o1 37098642 HOQIGXNIUMPCBR-UHFFFAOYSA-N 197.234 1.820 0 30 ADAC Cc1nn(C(C)(C)C)cc1[C@H](C)N 38343261 FQUDDGOENFKEQS-ZETCQYMHSA-N 181.283 1.966 0 30 ADAC in-vitro CCOC(=O)[C@H]1CCC[C@@H](C)C1=O 38665661 NZWHHNHROHFCAJ-SFYZADRCSA-N 184.235 1.555 0 30 ADAC NNc1cc(F)cc(F)c1F 61118032 RUQZFYKHVDKIKW-UHFFFAOYSA-N 162.114 1.390 0 30 ADAC CN1CC[C@H](CN)[C@@H]1c1ccccc1 68590544 ARLUXCWBAJJHBT-NEPJUHHUSA-N 190.290 1.638 0 30 ADAC in-vitro CO[C@H]1CCC[C@@H](CN)C1 69846045 WDZRIXASMZZTBL-SFYZADRCSA-N 143.230 1.150 0 30 ADAC C[C@@H](O)C[C@@H]1CCCCO1 81915319 QQFGIEKVRKWTCS-SFYZADRCSA-N 144.214 1.326 0 30 ADAC CC(=O)[C@@H]1CC1(C)C 85345187 RDPAKDKQKUJZJU-LURJTMIESA-N 112.172 1.622 0 30 ADAC in-vitro Cn1cc([C@@H]2CCC[C@@H]2C(=O)O)cn1 87926968 JYQAKKNIEBIHOL-IUCAKERBSA-N 194.234 1.388 0 30 ADAC COc1cc2c(O)cnnc2cc1F 144197243 NMPUOCCXTPVLCL-UHFFFAOYSA-N 194.165 1.483 0 30 ADAC NC(=O)N1CC(c2ccc(F)cc2)C1 197266937 XIWWDDUXQIRRDN-UHFFFAOYSA-N 194.209 1.304 0 30 ADAC C[C@]1(C(=O)O)CCC(F)(F)C1 213852303 RQOUOWUWKACQCO-LURJTMIESA-N 164.151 1.897 0 30 ADAC CC1(C)CN[C@H]1[C@H]1CCCO1 238853279 IWMVINFJTHUWCN-SFYZADRCSA-N 155.241 1.163 0 30 ADAC in-vitro C[C@@H]1CNc2c(ccnc2Cl)N1C 2265361422 VKLZDTCTLVJVGN-ZCFIWIBFSA-N 197.669 1.985 0 30 ADAC OC[C@]12C[C@H]1CCC2(F)F 2265384673 HPMUAPGJCSBQNY-PHDIDXHHSA-N 148.152 1.414 0 30 ADAC OC[C@]1(C(F)(F)F)CC[C@H](O)C1 2265384726 PVPSGCWTHLMOFO-WDSKDSINSA-N 184.157 1.072 0 30 ADAC C[C@@H](CO)CC(C)(C)CCO 6036142 XACKQJURAZIUES-MRVPVSSYSA-N 160.257 1.414 0 30 ADAC C[C@@](CN)(CO)Cc1cccs1 11978649 UHXULCRYLGXENR-SECBINFHSA-N 185.292 1.248 0 30 ADAC in-vitro C[C@@H](O)C1(C)CC1 35598586 DMQPCUMOKHCHSB-RXMQYKEDSA-N 100.161 1.167 0 30 ADAC C[C@H](O)CCOCc1ccccc1 38338729 PPVYBGKNKMMISH-JTQLQIEISA-N 180.247 1.974 0 30 ADAC N=C(NN)c1ccc2ccccc2n1 42038483 WNIZZMOQFRUDCK-UHFFFAOYSA-N 186.218 1.023 0 30 ADAC in-vitro CC(C)C1(N)CCC1 82707736 PGQQYBBQCJFYBX-UHFFFAOYSA-N 113.204 1.524 0 30 ADAC COc1ccc2c(c1)[C@H](C(=O)O)CO2 84769407 NFZIKRDGQBTUIN-MRVPVSSYSA-N 194.186 1.256 0 30 ADAC O=Cc1ccc(Cl)nc1O 95774010 CKOYIJONPYOQKM-UHFFFAOYSA-N 157.556 1.253 0 30 ADAC CC(C)(C)[C@@H]1CNC[C@H](CO)C1 107458083 CROOOYGTUVHZSF-BDAKNGLRSA-N 171.284 1.251 0 30 ADAC CSC1CC(CO)C1 259346292 PHOMPPLZGQJWLW-UHFFFAOYSA-N 132.228 1.120 0 30 ADAC CN1CCN[C@@H]2CCC[C@@]2(C)C1 2265385726 KBFZZLFTLMKTQD-ZJUUUORDSA-N 168.284 1.080 0 30 ADAC Cc1cccc([S@@](=O)O)c1 34155178 IMMPLAUVBYOSBD-UHFFFAOYSA-N 156.206 1.576 0 30 ADAC C[C@]12CCCCC(=O)[C@H]1O2 36455635 ZRGFYIZBOFMVNN-SFYZADRCSA-N 140.182 1.287 0 30 ADAC c1ccc2oc([C@H]3CCNC3)nc2c1 62119954 JNQZNLFYFBJNEC-QMMMGPOBSA-N 188.230 1.905 0 30 ADAC in-vitro CC(C)c1cnc(CN)o1 68593733 PSQPSAHNRDTZON-UHFFFAOYSA-N 140.186 1.257 0 30 ADAC in-vitro NCc1nnc(C(F)(F)F)s1 83275188 KWYLYFGZJUXFNL-UHFFFAOYSA-N 183.158 1.016 0 30 ADAC CCOC(=O)[C@H]1CCCN=C1OC 100242417 JPWJEOUKKIECBE-ZETCQYMHSA-N 185.223 1.004 0 30 ADAC O=c1[nH]ccc2cc(Cl)cnc12 217083230 YMLVAQIESQNBHR-UHFFFAOYSA-N 180.594 1.577 0 30 ADAC O=C(O)CC1(C(F)F)CC1 259395693 ROZRSHZBAUDHLN-UHFFFAOYSA-N 150.124 1.506 0 30 ADAC O=C(O)C1CC2(C1)CC2(F)F 407985644 CSENACBSALYMRZ-UHFFFAOYSA-N 162.135 1.506 0 30 ADAC CC/C=C/CCOC(=O)CC(C)=O 5761896 JCPGKFSGEPVXMI-SNAWJCMRSA-N 184.235 1.865 0 30 ADAC COC(=O)c1cc(O)ccc1OC 21300624 ZKVWSXCKPJLMRC-UHFFFAOYSA-N 182.175 1.187 0 30 ADAC in-vitro CCOC(=O)[C@H]1COc2ccccc21 32141536 SNFFLMIXGRNVJZ-VIFPVBQESA-N 192.214 1.726 0 30 ADAC in-vitro CCO[C@H]1C[C@@H](OCC)[C@@H]2C[C@H]12 39111843 NBXOWSNUZMERBJ-YNFQOJQRSA-N 170.252 1.836 0 30 ADAC CCCc1nn2nccc2[nH]1 39133882 WMLAULJZUMLWPL-UHFFFAOYSA-N 150.185 1.010 0 30 ADAC NC[C@@H](O)Cc1ccc(Cl)cc1 41203361 AQKSZJASWITXPE-VIFPVBQESA-N 185.654 1.202 0 30 ADAC in-vitro c1ccc2oc([C@@H]3CCNC3)nc2c1 62119953 JNQZNLFYFBJNEC-MRVPVSSYSA-N 188.230 1.905 0 30 ADAC in-vitro COC(=O)[C@H](C)c1ccc(N)c(C)c1 75581222 VTIGPYKMAXXKAS-MRVPVSSYSA-N 193.246 1.854 0 30 ADAC O=C(O)[C@@H]1C[C@H]1c1ccccc1O 108243426 PFYBDLPTNYWLJJ-JGVFFNPUSA-N 178.187 1.580 0 30 ADAC CCOC(=O)[C@H](C(C)=O)C1CC1 139131677 AWQFDRSQMHGUKB-MRVPVSSYSA-N 170.208 1.165 0 30 ADAC in-vitro O=Cc1ccc2c(c1)[C@@H](O)CCC2 215644744 UJIHFMYRNHPSJG-NSHDSACASA-N 176.215 1.869 0 30 ADAC O=C(O)[C@@]1(F)C[C@@H]1c1ccccc1 306581954 OYQKMDIGSGRQJP-PSASIEDQSA-N 180.178 1.967 0 30 ADAC O[C@@H](CC[C@H]1CO1)c1ccccc1 616582295 LEPCIFRJHUUARG-QWRGUYRKSA-N 178.231 1.899 0 30 ADAC NCC[C@H](NC1CC1)C(F)(F)F 669371688 QBXFMBNLKXDUOV-LURJTMIESA-N 182.189 1.018 0 30 ADAC Cc1ccc([C@H]2OC[C@H](CO)O2)cc1 6071114 DPJJKJUHERNDSZ-QWRGUYRKSA-N 194.230 1.401 0 30 ADAC endogenous,in-man CCOC(=O)c1nccc2c1CCC2 39112132 ZZINBZIOGWSKNS-UHFFFAOYSA-N 191.230 1.747 0 30 ADAC O=C1C[C@@H]2C=CCC[C@@H]12 39239195 JKLZCTYQZFXPSW-NKWVEPMBSA-N 122.167 1.542 0 30 ADAC CC(=O)Nc1scc(C)c1CO 39296274 CTUNQOOMNGAWSB-UHFFFAOYSA-N 185.248 1.507 0 30 ADAC COCC(C)(C)CCCN 62498446 PYACPPVHYJOELF-UHFFFAOYSA-N 145.246 1.398 0 30 ADAC in-vitro COc1ccc2c(c1)OCC[C@@H]2O 78675797 IKJAQMNHESUCBH-VIFPVBQESA-N 180.203 1.511 0 30 ADAC C[C@@H](N)c1ccc([S@@](C)=O)cc1 83255476 HXQQCOSSICGIMN-KRTXAFLBSA-N 183.276 1.444 0 30 ADAC Nc1c(Cl)c[n+]([O-])cc1Cl 95080308 CEECPWRWUMQUKU-UHFFFAOYSA-N 179.006 1.209 0 30 ADAC CCc1cnccc1CN 95347474 OPQXIXQHINAEIN-UHFFFAOYSA-N 136.198 1.103 0 30 ADAC in-vitro C1CCSCCOC1 96328545 QNNUQDYYZAMNPV-UHFFFAOYSA-N 132.228 1.530 0 30 ADAC O=C(O)[C@H]1S[C@H]2C=C[C@H]1C2 196305925 CWRHFQYONFNLQW-ZLUOBGJFSA-N 156.206 1.131 0 30 ADAC C[C@H](N)C1CC(C)(C)C1 307028348 BMYCIMJFSWVVOI-LURJTMIESA-N 127.231 1.770 0 30 ADAC CN1CCC=C(c2ccncc2)C1 307713246 ZYYMXBFKDGRMHX-UHFFFAOYSA-N 174.247 1.801 0 30 ADAC Cc1nocc1[C@H](C)O 334163855 OXCKTORPCDMSFF-YFKPBYRVSA-N 127.143 1.036 0 30 ADAC COC(=O)[C@H]1CCC[C@@H](C(C)(C)C)N1 950757402 ZIJLSAZUBWLKRL-BDAKNGLRSA-N 199.294 1.716 0 30 ADAC NC1=Nc2ccc(Cl)nc2SC1 3603697 XEPICHAJWHTWLU-UHFFFAOYSA-N 199.666 1.829 0 30 ADAC Cc1[nH]c(C)c2c(O)nncc12 15924178 RPZBQNYRWHZMBY-UHFFFAOYSA-N 163.180 1.280 0 30 ADAC N[C@H]1CCCc2[nH]ccc21 35569440 XSHDKHHIMKMOFZ-ZETCQYMHSA-N 136.198 1.351 0 30 ADAC in-vitro c1cc2occc2[nH]1 40442805 PLJIVNLEQUBQTH-UHFFFAOYSA-N 107.112 1.761 0 30 ADAC O=C1CCCC[C@H](C(=O)O)C1 40448806 WZVRSTGCESYYGK-LURJTMIESA-N 156.181 1.220 0 30 ADAC CC(C)(C)OC(=O)[C@@H]1C[C@H](F)CN1 81134640 JMORIDAQGDQESW-BQBZGAKWSA-N 189.230 1.028 0 30 ADAC COC(=O)c1nc2c(F)cccc2[nH]1 89195129 UEFROEPGMCYBEU-UHFFFAOYSA-N 194.165 1.489 0 30 ADAC COC(=O)c1cc(C)cc(C)n1 98178396 ZATJRKPUGUEWGE-UHFFFAOYSA-N 165.192 1.485 0 30 ADAC CC[C@]1(C(=O)O)CCCCO1 213769541 RXPVBIIQHCWDDV-MRVPVSSYSA-N 158.197 1.420 0 30 ADAC OC[C@]1(c2ccccc2)CCCO1 224379981 OQECMZVGOYNIPE-NSHDSACASA-N 178.231 1.685 0 30 ADAC O=C(O)[C@@H]1CCC[C@H]2CCCN21 307200319 BRUFDUWNUGXYNA-YUMQZZPRSA-N 169.224 1.088 0 30 ADAC Cc1cnc2c(c1)CCN2 18532015 BYYHFYQVWDNVQJ-UHFFFAOYSA-N 134.182 1.358 0 30 ADAC NC1=N[C@H]2CCCC[C@@H]2S1 20354373 YNLKURISMZATTF-WDSKDSINSA-N 156.254 1.359 0 30 ADAC CCCCOC(C)(C)CO 33608741 WXMNHSVLQBEKCC-UHFFFAOYSA-N 146.230 1.574 0 30 ADAC Cc1cn(C(=O)OCC(C)C)cn1 33944610 NFGMQXNRIYEDFQ-UHFFFAOYSA-N 182.223 1.832 0 30 ADAC O=C(O)CCCCc1ccncc1 38325011 DFTPIBFPPYDWEC-UHFFFAOYSA-N 179.219 1.879 0 30 ADAC CC(C)(C)C[C@H]1CNC(=O)O1 83967261 QITDQYHNAWOLCR-LURJTMIESA-N 157.213 1.531 0 30 ADAC in-vitro N[C@@H](C(F)F)C1CCC1 87687588 SDZWZSZCRMFISG-RXMQYKEDSA-N 135.157 1.379 0 30 ADAC C=C[S@@](=O)C(F)(F)F 140160922 AWWMMZJZQBAVBZ-QMMMGPOBSA-N 144.117 1.398 0 30 ADAC CC(C)Cc1cn[nH]c1 149238209 NKYDATLMFPYEJM-UHFFFAOYSA-N 124.187 1.608 0 30 ADAC CC(=O)[C@H]1CC[C@](C)(N)CC1 263589725 QCBDMXFNZSFFQX-KYZUINATSA-N 155.241 1.483 0 30 ADAC Fc1cc2c(cn1)OCC2 18532092 CXMXUSRDTPQPHT-UHFFFAOYSA-N 139.129 1.156 0 30 ADAC CSCOC(=O)CC(C)C 33606190 NTNIPFBZWQBXPI-UHFFFAOYSA-N 162.254 1.896 0 30 ADAC CCC[C@H]1CC(=O)N2CCSC2=N1 33884726 AQMZZOMMIKTLFH-ZETCQYMHSA-N 198.291 1.490 0 30 ADAC CC1(C)C(=O)CCCC12OCCO2 34596808 NTXPNZZGKQFVJR-UHFFFAOYSA-N 184.235 1.509 0 30 ADAC CC(=O)c1cncn1CC(C)C 39071895 QXZLSXPZWYMZFO-UHFFFAOYSA-N 166.224 1.742 0 30 ADAC O=C1C[C@H]2CNc3ccccc3N12 45814356 BEZAYRKMZNUHCS-ZETCQYMHSA-N 174.203 1.217 0 30 ADAC CC(C)(C)[C@@H](O)CNC1CC1 55029402 WBYHBNSUFOOVLX-QMMMGPOBSA-N 157.257 1.145 0 30 ADAC C1CC1=C1CC1 68571790 VIVNOHOCUKALPP-UHFFFAOYSA-N 80.130 1.871 0 30 ADAC N[C@@H]1CC[C@H](C2CC2)C1 70636721 LNCFQTXXKDIVPO-JGVFFNPUSA-N 125.215 1.524 0 30 ADAC Cc1cnc2c(C(=O)O)cccn12 82868805 VDDIFXHSEAIOCY-UHFFFAOYSA-N 176.175 1.341 0 30 ADAC NCC1CC2(CC2)C1 83174526 NOQWDJRJSISPHH-UHFFFAOYSA-N 111.188 1.135 0 30 ADAC C1CNC2(C1)CCC1(CC2)OCCO1 83282230 VFDUBLVHVCAVHJ-UHFFFAOYSA-N 197.278 1.426 0 30 ADAC Cc1nc(Cl)c2c(n1)CNCC2 84227111 FEBORWOLNHSWKT-UHFFFAOYSA-N 183.642 1.084 0 30 ADAC Cc1cc(O)cc2c1OCO2 96329096 AZFJNJBWYLRCOA-UHFFFAOYSA-N 152.149 1.429 0 30 ADAC CC1(CN)C[C@@H]2C[C@H]2C1 126725964 CYDOZGYIBANZSN-BQBZGAKWSA-N 125.215 1.381 0 30 ADAC Nc1c(C(=O)O)ncc2ccccc12 131883296 AXXDGYYOEPMSLD-UHFFFAOYSA-N 188.186 1.515 0 30 ADAC CC(C)C(=O)OCC(C)(C)CO 5440334 HNWHVVWRJAXEEC-UHFFFAOYSA-N 174.240 1.204 0 30 ADAC CC(C)CCCOS(=O)(=O)O 5758546 FEEYNXDSAXEPRK-UHFFFAOYSA-N 182.241 1.242 0 30 ADAC C[C@@H]1[C@H](N)CCN1Cc1ccccc1 22063345 SFEGZLNDKUGHQJ-ZYHUDNBSSA-N 190.290 1.608 0 30 ADAC in-vitro Nc1c(F)cc(C=O)cc1F 39063097 WSELIKSDSNNSTQ-UHFFFAOYSA-N 157.119 1.360 0 30 ADAC C[C@@H]1COc2cccnc2N1 39136712 JVGOLPUBJYTGJS-ZCFIWIBFSA-N 150.181 1.274 0 30 ADAC NCCc1ccnn1-c1ccccc1 44396669 WBSAYNNFYFJKHF-UHFFFAOYSA-N 187.246 1.374 0 30 ADAC COCC[C@@H](N)C(C)(C)C 52232174 HNMOBVLDWCTSHU-SSDOTTSWSA-N 145.246 1.396 0 30 ADAC in-vitro OC[C@H]1C[C@@H]1Cc1ccccc1 59188555 WOIKQLZJBQULIH-WDEREUQCSA-N 162.232 1.858 0 30 ADAC C1=COSC1 79828548 RELAJOWOFXGXHI-UHFFFAOYSA-N 88.131 1.179 0 30 ADAC CC(C)O[C@@H]1CC(=O)C1(C)C 85504898 WINWDRSVZGUFHT-MRVPVSSYSA-N 156.225 1.779 0 30 ADAC in-vitro CNc1c(C)cnc(C)c1N 96331764 XSFXECSSLNWVRG-UHFFFAOYSA-N 151.213 1.322 0 30 ADAC C[C@H]1Cc2cc(C[C@@H](C)N)ccc2O1 107353512 YHGHOTMHEKKYDI-BDAKNGLRSA-N 191.274 1.900 0 30 ADAC CC1(CO)CC=CC1 202043763 IVEREFGMJHLAJR-UHFFFAOYSA-N 112.172 1.335 0 30 ADAC N[C@@H]1CCC[C@@H]2CC[C@H]12 230468539 DWOKEYGREFRZTL-GJMOJQLCSA-N 125.215 1.524 0 30 ADAC COC[C@@H](CN)OCc1ccccc1 232410416 AAAQHIQBTKXUKJ-LLVKDONJSA-N 195.262 1.177 0 30 ADAC COc1cc([C@@H](C)O)sn1 306540550 OWBAQBPNGZSTHD-SCSAIBSYSA-N 159.210 1.205 0 30 ADAC CC1=C([Si](C)(C)C)[C@@H]1C(=O)O 306757270 NCKCKIKGWBKBKS-ZCFIWIBFSA-N 170.284 1.895 0 30 ADAC c1ncc(C2CCC2)o1 606242294 YEDYAHQYSOJSPV-UHFFFAOYSA-N 123.155 1.942 0 30 ADAC C/C=C(\C)CCOC(C)=O 1995219 FYLHKYNEKGQLFR-QPJJXVBHSA-N 142.198 1.906 0 30 ADAC O[C@@H]1CCc2sccc21 19727103 MANOPCWSPGPWEN-ZCFIWIBFSA-N 140.207 1.728 0 30 ADAC Nc1ccc2c(c1)C=NCC2 34545623 ICDBZRYXNCPKRM-UHFFFAOYSA-N 146.193 1.244 0 30 ADAC CCOC(=N)c1ccc(C)n1C 39082212 UOEUUOSMFCTWCH-UHFFFAOYSA-N 166.224 1.695 0 30 ADAC Nc1ccc(-c2nnco2)c(F)c1 43575210 SARQNTOPRMEPMW-UHFFFAOYSA-N 179.154 1.458 0 30 ADAC in-vitro OC[C@@H]1CCCC1(F)F 108280709 RUAMLEDOUZLLGY-YFKPBYRVSA-N 136.141 1.414 0 30 ADAC COC(=O)c1coc2cc(O)ccc12 114496536 WRKIZKFENYJJPJ-UHFFFAOYSA-N 192.170 1.925 0 30 ADAC O=C1NC[C@H](Cc2ccccc2)CO1 238664419 AWWXMILBWYRPRW-JTQLQIEISA-N 191.230 1.585 0 30 ADAC in-vitro Cn1c(F)nc2ccccc21 719608404 ZGNRYPYYVXEYJF-UHFFFAOYSA-N 150.156 1.712 0 30 ADAC CCCC[C@H](O)CCOC(C)=O 2007392 WFLFWEJJPIIYBD-VIFPVBQESA-N 174.240 1.491 0 30 ADAC COc1ccc(OC)c(OC(C)=O)c1 21997253 CRRVWPUSJUNVFP-UHFFFAOYSA-N 196.202 1.629 0 30 ADAC COCCC(C)(C)OC 32219593 QFZHLUALUIUUDW-UHFFFAOYSA-N 132.203 1.448 0 30 ADAC O=C(CO)N(C1=CCCCC1)C1CC1 36757603 CEQDKXDYJOVQPD-UHFFFAOYSA-N 195.262 1.428 0 30 ADAC in-vitro CC(=O)[C@@H](C)n1cc(C)cn1 37677622 VBQPBFSJKPXTMK-SSDOTTSWSA-N 152.197 1.342 0 30 ADAC CC(=O)NCc1cc2ncccc2o1 39128677 VWDFHNZTIXCKRZ-UHFFFAOYSA-N 190.202 1.464 0 30 ADAC CC[C@H](N)COC(C)(C)C 50181540 SOGNOAPUCOHVMJ-ZETCQYMHSA-N 145.246 1.539 0 30 ADAC C[C@]1(c2ccc(F)cc2F)C[C@@H]1N 52126184 DUIBNGGNQUACCM-VHSXEESVSA-N 183.201 1.954 0 30 ADAC in-vitro CC1(C)CC[C@@H](O)[C@@H](CN)C1 82405856 GJPRLMIJSXDNSB-HTQZYQBOSA-N 157.257 1.132 0 30 ADAC O[C@@H](Cc1ccncc1)C(F)(F)F 83138088 MMDRDAFWWYWCGO-ZETCQYMHSA-N 191.152 1.547 0 30 ADAC in-vitro O=C(O)c1nc(Cl)cs1 84303713 BOZVLMGZCYCCGY-UHFFFAOYSA-N 163.585 1.495 0 30 ADAC in-vitro CC(C)(C)OC(=O)CC1(N)CCC1 86852598 SYACRWRTGDXUGC-UHFFFAOYSA-N 185.267 1.600 0 30 ADAC CC1(CNN)CCCC1 87315921 UYOGMEILJBYMQF-UHFFFAOYSA-N 128.219 1.030 0 30 ADAC CCO[C@@H](CN)C1CCC1 87586407 AOFACLYLUXTCRY-QMMMGPOBSA-N 143.230 1.150 0 30 ADAC COCCOc1cccc2[nH]ncc12 89196222 MCJUJQNEYKAJGC-UHFFFAOYSA-N 192.218 1.588 0 30 ADAC CC(C)Oc1cccnc1C(=N)N 130839949 QVSVQLRPDHXNOZ-UHFFFAOYSA-N 179.223 1.153 0 30 ADAC Nc1cc(F)c(CO)cc1F 140243060 QYXDRSQNTRCBOT-UHFFFAOYSA-N 159.135 1.039 0 30 ADAC COC1(C(=O)O)C[C@H](C)C[C@@H](C)C1 148540453 FWGPCZVRPOMYDY-HTQZYQBOSA-N 186.251 1.912 0 30 ADAC C[C@]1(CC(=O)O)CCCO1 205244677 FKCOAUUNSXDIGB-SSDOTTSWSA-N 144.170 1.030 0 30 ADAC CC(C)c1conc1CC(=O)O 257845404 PVGXYSDGVGODPF-UHFFFAOYSA-N 169.180 1.425 0 30 ADAC Nc1cnc(C(F)(F)F)c(F)c1 307530014 MOHUOMVZWHKBIA-UHFFFAOYSA-N 180.104 1.822 0 30 ADAC CCC[C@@H](C)OC(N)=O 593 HZMVPSHLMIQQNX-RXMQYKEDSA-N 131.175 1.270 0 30 ADAC O=C1C=C[C@H](c2ccccc2)O1 2004723 UXMKOLJFXKKWEQ-SECBINFHSA-N 160.172 1.841 0 30 ADAC CC(=O)c1nccc2[nH]cnc12 32142150 WTOOGKIOBGXDDY-UHFFFAOYSA-N 161.164 1.161 0 30 ADAC endogenous,in-man CONCc1cn2ccsc2n1 75067833 OEDDSGPZOOWSMD-UHFFFAOYSA-N 183.236 1.047 0 30 ADAC CCC1CCC([C@](C)(O)CN)CC1 85074903 CVVVCMOKCPUHDU-VQXHTEKXSA-N 185.311 1.913 0 30 ADAC CNCc1nccn1C(C)C 95075946 JSWBGXYBVHMUMZ-UHFFFAOYSA-N 153.229 1.183 0 30 ADAC CNC1CCC(F)CC1 108280427 NCBRXHSZSMOKHJ-UHFFFAOYSA-N 131.194 1.487 0 30 ADAC C[S@](=N)(=O)c1cccnc1 218318733 YVPALPQTUALGPB-JTQLQIEISA-N 156.210 1.117 0 30 ADAC Cc1cccc(OCC(=O)O)c1F 232309617 NFWXGRDGHVCRAM-UHFFFAOYSA-N 184.166 1.598 0 30 ADAC C[Si](C)(C)c1ccc(CCN)cc1 238453032 ULHCYDOLGZSBPZ-UHFFFAOYSA-N 193.366 1.733 0 30 ADAC C[C@@H]1C[C@H]1c1nocc1C(=O)O 575568336 CBJUTYVSYLOKGM-RFZPGFLSSA-N 167.164 1.496 0 30 ADAC CC(=O)Nc1ccc(C)c(O)c1 5781872 RFUORPICHNGUJN-UHFFFAOYSA-N 165.192 1.659 0 30 ADAC O=C1OCCC[C@H]1C(=O)C(F)(F)F 39055208 WPNCIRAHNUHKLE-BYPYZUCNSA-N 196.124 1.071 0 30 ADAC COC(=O)C1=CCC(C)(C)C1 39117875 PLIKVOZGJLQAEE-UHFFFAOYSA-N 154.209 1.906 0 30 ADAC CCC(=O)C[C@](C)(O)CC 39241911 NGVUNKBOBWPIOQ-MRVPVSSYSA-N 144.214 1.517 0 30 ADAC COCC[C@](C)(O)C(F)(F)F 45045073 XRKHOTDQNSSCMK-YFKPBYRVSA-N 172.146 1.336 0 30 ADAC in-vitro CCc1c(N)nc(Cl)nc1Cl 71622011 RDMVIDXBBQUGAE-UHFFFAOYSA-N 192.049 1.928 0 30 ADAC NC[C@@H]1CCCCC2(C1)OCCO2 82878395 LTDYRACFQQCGSS-SECBINFHSA-N 185.267 1.269 0 30 ADAC Oc1ccc(CNC2CC2)cc1F 83340548 AWXDRNZUUNWZTO-UHFFFAOYSA-N 181.210 1.783 0 30 ADAC CC(C)[C@H]1C[C@H](CO)CCO1 84348519 NJOJKZIRFDRORU-RKDXNWHRSA-N 158.241 1.430 0 30 ADAC O=C(O)[C@@H](F)CC1CCCC1 88157608 SRTRWKBSNUQMLB-ZETCQYMHSA-N 160.188 1.989 0 30 ADAC [O]N(C(F)(F)F)C(F)(F)F 100116655 WCSUJXFRQYJSAW-UHFFFAOYSA-N 168.016 1.674 0 30 ADAC O=C1CC(=O)CC(C2CC2)C1 100559250 HODUOLKLCSAVBB-UHFFFAOYSA-N 152.193 1.335 0 30 ADAC in-vitro CCOC(=O)C(F)(F)C1CC1 107268245 JPJCZLPALXUOFT-UHFFFAOYSA-N 164.151 1.595 0 30 ADAC O=C1CC[C@H](CF)C1 219138480 RCPCVPDBJOLAKR-YFKPBYRVSA-N 116.135 1.325 0 30 ADAC CN[C@@H](C)[C@@H](O)c1ccccc1O 1998382 CFEPSQISKFBCRD-OIBJUYFYSA-N 181.235 1.034 0 30 ADAC COC(=O)c1csc(C(=O)O)c1 34426841 UNUAGYLNEWRKAU-UHFFFAOYSA-N 186.188 1.233 0 30 ADAC CN[C@H]1CCC[C@@H](C(C)=O)C1 34588126 DMAUBGHLCOKJDE-BDAKNGLRSA-N 155.241 1.354 0 30 ADAC COCCOCOc1cccnc1 35837276 YRVXXSLEFQYAQM-UHFFFAOYSA-N 183.207 1.081 0 30 ADAC CC(C)[C@H]1C=Nc2ccnn2C1 39103861 KPFKHZHSBULGOI-QMMMGPOBSA-N 163.224 1.871 0 30 ADAC O=C1C[C@H]2C=CCC[C@@H]12 39239193 JKLZCTYQZFXPSW-RNFRBKRXSA-N 122.167 1.542 0 30 ADAC CC(=O)Nc1cccc2c1CNCC2 86740732 VNHMDZPGVOMMEC-UHFFFAOYSA-N 190.246 1.291 0 30 ADAC in-vitro COC(=O)C(C)(C)CCCC(=O)O 112992126 GGJSOODCNYBZGV-UHFFFAOYSA-N 188.223 1.441 0 30 ADAC O=C(O)[C@H]1CC[C@H](OC(F)F)CC1 584600382 JFRRPAFKKKNPOA-IZLXSQMJSA-N 194.177 1.869 0 30 ADAC C[C@H]1CO[C@H](c2ccco2)O1 1674311 YYYNPYRBPLTQJC-XPUUQOCRSA-N 154.165 1.714 0 30 ADAC CCOc1nc(Cl)nc(Cl)n1 2017339 HMSBXLTWCMFPDZ-UHFFFAOYSA-N 194.021 1.577 0 30 ADAC COc1cc(N)cc(C)c1O 5419591 ARGLCVKFUNCUFU-UHFFFAOYSA-N 153.181 1.291 0 30 ADAC O=C1CCN(C2CCCCC2)C(=O)C1 39185567 IDYUUXVXLWJHQD-UHFFFAOYSA-N 195.262 1.511 0 30 ADAC in-vitro CC/C=C/C(=S)OC 98090265 SLUHNXWATOBIQM-SNAWJCMRSA-N 130.212 1.926 0 30 ADAC CO[C@@]1(C(=O)O)C[C@H]2CC[C@H]1C2 250470493 PTAZDOXQZAVYJY-ZKWXMUAHSA-N 170.208 1.276 0 30 ADAC CC1(C)C[C@H](O)C12CCC2 2265384434 BPCWAGLXGWTGFN-ZETCQYMHSA-N 140.226 1.948 0 30 ADAC NC(=O)Oc1ccccc1F 1083819 GJMPDOHRFVPGLL-UHFFFAOYSA-N 155.128 1.283 0 30 ADAC CCCC[C@@H](O)[C@@H]1CCCC1=O 5822211 DYVAUIYAEICDNS-DTWKUNHWSA-N 170.252 1.907 0 30 ADAC COc1cc2c(c(OC)c1)CNCC2 20594002 XMFBBEUUDCYVCG-UHFFFAOYSA-N 193.246 1.350 0 30 ADAC CCN(CC)c1cc(N)c(O)c(N)c1 33506200 KKSFQDNAYJWTCZ-UHFFFAOYSA-N 195.266 1.403 0 30 ADAC CCCCOC(=O)Cc1ccccn1 34411040 AOWFSADDXYTKTN-UHFFFAOYSA-N 193.246 1.967 0 30 ADAC Fc1ccc(-c2c[nH]cn2)cn1 35854914 DIQVDBYJNJZQGO-UHFFFAOYSA-N 163.155 1.611 0 30 ADAC COCCOCCCC(C)=O 37329701 OHNLEOGXEYEAPW-UHFFFAOYSA-N 160.213 1.019 0 30 ADAC C[C@H]1C[C@@H]1c1nccc(N)n1 83810026 DBQVVIADKVPMEU-WDSKDSINSA-N 149.197 1.182 0 30 ADAC in-vitro CNC[C@H](C)C(F)(F)F 107156697 IUMYRDVOYFLQSM-BYPYZUCNSA-N 141.136 1.404 0 30 ADAC NC[C@@H]1CC[C@@](O)(C(F)(F)F)C1 107460245 CABSTXAWASUBNA-RITPCOANSA-N 183.173 1.039 0 30 ADAC Cn1c(N)nc2nc3ccncc3cc21 5116674 VGEUYICPYBCMIE-UHFFFAOYSA-N 199.217 1.099 0 30 ADAC CNc1ccc2ncc(C)nc2c1N 5161467 HMNOVNDXASSVGB-UHFFFAOYSA-N 188.234 1.562 0 30 ADAC in-vitro O=C(O)[C@H]1Sc2ccccc2C1=O 6117117 ASIOJPGWNLDLKC-QMMMGPOBSA-N 194.211 1.428 0 30 ADAC CCC[C@@H]1CC[C@@H](O)[C@@H](OC)C1 31332537 FLNSLKJOWVMPEE-BBBLOLIVSA-N 172.268 1.963 0 30 ADAC CC(=O)[C@@]12CC[C@@H](C1)[C@H](O)C2 39070068 RHPVDTKFPGMBGQ-YIZRAAEISA-N 154.209 1.127 0 30 ADAC Nc1nccc2ccc(C(=O)O)cc12 39083333 GSUOUGRRXWZHQW-UHFFFAOYSA-N 188.186 1.515 0 30 ADAC COC1=Cc2cnoc2OC=C1 39113201 RZCMXHSSLGQGPH-UHFFFAOYSA-N 165.148 1.568 0 30 ADAC CCN[C@@H](C)C1CCC1 83122275 VKWKATXJOIIVAN-ZETCQYMHSA-N 127.231 1.785 0 30 ADAC O=C1CC[C@@H](C2CC2)O1 104833573 MOWTZUFUIULHAD-LURJTMIESA-N 126.155 1.102 0 30 ADAC CC(C)[C@@H]1CC[C@@H](C(=O)O)[C@H](C)N1 299805538 SPNZXSUREKFZGT-YIZRAAEISA-N 185.267 1.484 0 30 ADAC CSc1ccc(C(N)=O)s1 109281 WJLPSVYJZOPSNY-UHFFFAOYSA-N 173.262 1.569 0 30 ADAC CC(=O)[C@@H]1CC(c2ccccc2)=NO1 340720 PVMHBTFGOMDWET-NSHDSACASA-N 189.214 1.769 0 30 ADAC CS[C@@H](C)SC(C)=O 32223638 DASBUXWBIYJTOR-RXMQYKEDSA-N 150.268 1.975 0 30 ADAC CC(C)[C@H]1ON=C(CO)[C@@H]1C 39103466 BIAAMKAPDRZIJY-POYBYMJQSA-N 157.213 1.026 0 30 ADAC C/C=C/CCCC(C(=O)O)C(=O)O 39383361 WZLHPCMSXVTARD-NSCUHMNNSA-N 186.207 1.518 0 30 ADAC C[C@](O)(c1ccccc1)[C@@H]1CCCN1 39386337 CMBFPAOCIMBCTJ-RYUDHWBXSA-N 191.274 1.646 0 30 ADAC C1C[C@H](C[C@@H]2CCOC2)CN1 70627731 CNGKJNXZGABREL-BDAKNGLRSA-N 155.241 1.023 0 30 ADAC c1cc2c(cn1)NCCS2 74942315 SNEVQWCTDCALIL-UHFFFAOYSA-N 152.222 1.599 0 30 ADAC in-vitro C[C@@H](N)COc1c(F)cccc1F 75881374 CDTUZXVPFSJLHB-ZCFIWIBFSA-N 187.189 1.691 0 30 ADAC O=C(O)C1(Cc2ccccc2)COC1 76635335 ZWQSLNACKHYUOW-UHFFFAOYSA-N 192.214 1.330 0 30 ADAC COc1c(C)ncnc1Cl 107159253 GLPABZKUDUPPHN-UHFFFAOYSA-N 158.588 1.447 0 30 ADAC in-vitro CC(C)(CO)CC(F)(F)F 140583111 SSDQSUZSZANDFD-UHFFFAOYSA-N 156.147 1.957 0 30 ADAC in-vitro CC[C@@H](C)C(=O)C[C@H](C)O 224856809 UKFUYCIQFSPIHX-RQJHMYQMSA-N 144.214 1.373 0 30 ADAC Cc1noc([C@@H]2CCC(=O)C2)n1 351339058 WOWSEBUKYHZAAC-ZCFIWIBFSA-N 166.180 1.215 0 30 ADAC COC(=O)[C@H]1CCN=C(OC)CC1 669371746 XNBKMIALBTWIAL-SSDOTTSWSA-N 185.223 1.004 0 30 ADAC COC(=O)C1CCCC(N)CCC1 725260957 AXQCVYJLTDUHHI-UHFFFAOYSA-N 185.267 1.457 0 30 ADAC O=C1C[C@H]2C=C[C@@H]1C2 1555901 HUQXEIFQYCVOPD-NTSWFWBYSA-N 108.140 1.152 0 30 ADAC COC(=O)Nc1cnccc1C=O 38996112 DIFJNWRLFKFZLS-UHFFFAOYSA-N 180.163 1.072 0 30 ADAC CCCN1CCN(C)C[C@@H]1C 39113510 XQLAXVVLFHGZKQ-VIFPVBQESA-N 156.273 1.032 0 30 ADAC FC(F)(F)[C@H]1SCC12CNC2 96024454 KWPVCJJJEQLBKW-BYPYZUCNSA-N 183.198 1.254 0 30 ADAC O=C1C[C@@H](C(=O)O)c2cccc(F)c21 104385029 ACSANIKXSPYNOG-ZCFIWIBFSA-N 194.161 1.580 0 30 ADAC O=S1(=O)CC[C@@H](c2ccccc2)N1 114487073 QFZHTRYMJCITDV-VIFPVBQESA-N 197.259 1.051 0 30 ADAC O=c1cc(O)oc2cc(F)ccc12 143157982 UKXAQJTWICIBRP-UHFFFAOYSA-N 180.134 1.638 0 30 ADAC O=C(O)C1=CCC(F)(F)CC1 204094011 DZUZIKGCIQPEFC-UHFFFAOYSA-N 162.135 1.817 0 30 ADAC NC[C@]1(CO)CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21 256291683 GVGPFLIEYRRVKZ-SVNGYHJRSA-N 195.306 1.380 0 30 ADAC COC(=O)C1(OC)CCCCCC1 685945764 PYMFFUQMXIONBZ-UHFFFAOYSA-N 186.251 1.899 0 30 ADAC COC(=O)C1=CCOC12CCC2 714481912 SAKJFKMJMHMUEG-UHFFFAOYSA-N 168.192 1.039 0 30 ADAC FC1(F)CN[C@@H]1C1CC1 2265385028 QNQCTEQIGHTSLI-RXMQYKEDSA-N 133.141 1.004 0 30 ADAC NC1(COc2ccccc2)CC1 12376771 DSEKLEWAEDYRCM-UHFFFAOYSA-N 163.220 1.557 0 30 ADAC CCCC[C@H]1O[C@@H]1C(C)=O 35803377 VKRREPCLXWIPRW-HTQZYQBOSA-N 142.198 1.533 0 30 ADAC COCc1ccccc1NC(N)=S 49509595 ZALVYHAMQBOMEV-UHFFFAOYSA-N 196.275 1.489 0 30 ADAC Cc1nn2ccccc2c1N 76577350 LUPGXQQJVQCMGA-UHFFFAOYSA-N 147.181 1.225 0 30 ADAC CN[C@H](c1ccccc1)c1nc[nH]n1 83746675 CFLFUDDQGYKDDV-SECBINFHSA-N 188.234 1.114 0 30 ADAC c1cc2c3c(c1)ncn3Cc1cncn1-2 90583728 LEMODTUYEXHTIB-UHFFFAOYSA-N 196.213 1.584 0 30 ADAC CC(=O)CN1CCC=C1C 100218763 DXCQWGDVVWWHOC-UHFFFAOYSA-N 139.198 1.185 0 30 ADAC O=C(O)CC(F)(F)Br 196325491 ZZUMEZGPHGRMFZ-UHFFFAOYSA-N 188.955 1.449 0 30 ADAC CC1(C)CN[C@@H]1c1nccn1C1CC1 584879917 BCPUSEOVSKLEGQ-SECBINFHSA-N 191.278 1.889 0 30 ADAC in-vitro COC(=O)[C@H]1C(=O)CCCC1(C)C 22004023 LVRRGMFLSBNYAV-MRVPVSSYSA-N 184.235 1.555 0 30 ADAC CCOc1ccc2c(c1)[C@H](O)[C@@H](N)C2 34049824 ALANTHSNAAHVHE-QWRGUYRKSA-N 193.246 1.002 0 30 ADAC CC1(C)C=NCCC1 38233788 VIMYVOBHTUYEND-UHFFFAOYSA-N 111.188 1.877 0 30 ADAC in-vitro O=C1N[C@@H]2CCCC[C@H]2O1 39216884 MZZMFGLUGZUKRI-PHDIDXHHSA-N 141.170 1.037 0 30 ADAC Nc1ccc([C@H]2CCNC2)cc1 44135459 NHMLQMGCKYZMCW-VIFPVBQESA-N 162.236 1.346 0 30 ADAC CC(C)(C)[C@@H]1C[C@@H](O)CCO1 69850642 FKIAORYWWSODLH-YUMQZZPRSA-N 158.241 1.572 0 30 ADAC O=C(O)c1cccc([C@H]2CCCN2)c1 72201617 QFVDUGCRHXDSRI-SNVBAGLBSA-N 191.230 1.809 0 30 ADAC COc1cccnc1[C@H](C)N 80539302 HCGUGLVPOSXMMM-LURJTMIESA-N 152.197 1.110 0 30 ADAC O=C(O)[C@@H]1OCc2ccccc21 82404405 HIOSHCHNUDGLDS-MRVPVSSYSA-N 164.160 1.343 0 30 ADAC NC[C@H]1COC2(CCCCCC2)O1 95218322 JFFSUNVERFVALC-VIFPVBQESA-N 185.267 1.411 0 30 ADAC in-vitro O=C1COc2ccccc2C(=O)C1 111881711 VXHBBPNYWKGNHL-UHFFFAOYSA-N 176.171 1.221 0 30 ADAC in-vitro CSc1ncc2cc(C)cn2n1 114014937 BKOIFMBIFAQWKS-UHFFFAOYSA-N 179.248 1.760 0 30 ADAC CC(=O)CN1CCSC(C)(C)C1 135215085 NEOUQWZYIWATSX-UHFFFAOYSA-N 187.308 1.403 0 30 ADAC Oc1ccc2c(c1)[C@H](O)CCO2 141549603 DEIXNYIUQLLDBS-MRVPVSSYSA-N 166.176 1.208 0 30 ADAC COC1CC(CCC(=O)O)C1 703727612 QZYNKOPJXFKUNJ-UHFFFAOYSA-N 158.197 1.276 0 30 ADAC COC(=O)[C@@H]1CC(C)=C(C)CO1 2014539 HWSFPBXBHYMRPQ-QMMMGPOBSA-N 170.208 1.285 0 30 ADAC F[C@@H]1OC(F)(F)O[C@H]1F 6072504 YZZFGBLSYPZDFO-JCYAYHJZSA-N 146.039 1.175 0 30 ADAC C[C@H](CCN)CO[C@@H]1CCCCO1 34599588 ZCZPRAUWWCCPQT-NXEZZACHSA-N 187.283 1.515 0 30 ADAC Cc1cc(C)c(N)c(C=O)c1 39061901 PSDMVINPHZQMGF-UHFFFAOYSA-N 149.193 1.698 0 30 ADAC Cc1cccc2c(NO)cc[n+]([O-])c12 95882213 BGBYPLLTVQWJGE-UHFFFAOYSA-N 190.202 1.583 0 30 ADAC CCN1Cc2ccccc2[C@@H](N)C1 95883963 GJCXJKZNAKBPNO-NSHDSACASA-N 176.263 1.522 0 30 ADAC O=C(O)[C@@H]1C[C@H](c2ccccc2)O1 197280959 JNLVZJFVFCIJNZ-BDAKNGLRSA-N 178.187 1.601 0 30 ADAC C[C@H](O)c1cccc(F)n1 201797591 SGJMGFWPOYBAOH-YFKPBYRVSA-N 141.145 1.274 0 30 ADAC COC[C@@H]1CC[C@H](C(=O)O)C1 204948961 FVKODGLNWXGSHU-RQJHMYQMSA-N 158.197 1.134 0 30 ADAC CCOC1(CNC)CCSCC1 257894895 XUSGTZJYXNHDCM-UHFFFAOYSA-N 189.324 1.508 0 30 ADAC Cn1nc(Cl)c2cncnc21 575624839 QXQKCRYWKUCPCU-UHFFFAOYSA-N 168.587 1.017 0 30 ADAC CC(=O)n1c(=O)oc2ccc(C)cc21 84349 HEZVYPMSDUKTNE-UHFFFAOYSA-N 191.186 1.563 0 30 ADAC Cc1noc2cc(N)ccc12 34075512 FSBVLJLZOALRFV-UHFFFAOYSA-N 148.165 1.718 0 30 ADAC CC(=O)O[C@@H]1CCc2ccc(N)cc21 39112127 VDHYAFXNFBAFBT-LLVKDONJSA-N 191.230 1.819 0 30 ADAC COc1ccc(C2(O)CC2)cc1 54346819 RGKYCLBOOIINGW-UHFFFAOYSA-N 164.204 1.677 0 30 ADAC in-vitro N[C@@H](C1=NOCC1)c1ccccc1 57219076 QBCXIRILURHOBU-SNVBAGLBSA-N 176.219 1.463 0 30 ADAC Clc1nccc(CNC2CC2)n1 72194574 XEJWSLRUNWUNGQ-UHFFFAOYSA-N 183.642 1.382 0 30 ADAC COc1cc(C2(N)CC2)ccn1 75085257 MSLFJTYXBSUGCV-UHFFFAOYSA-N 164.208 1.038 0 30 ADAC c1ncc([C@H]2CCCNC2)s1 82401819 NREKQZQIRFJAGL-ZETCQYMHSA-N 168.265 1.610 0 30 ADAC C[S@](=O)Cc1ccc(CN)cc1 82635504 XEDKLQNRUFCKIS-GFCCVEGCSA-N 183.276 1.024 0 30 ADAC in-vitro O=C(O)c1cc2c(cn1)OCCC2 95348034 AEBMIGWPSNFWOA-UHFFFAOYSA-N 179.175 1.105 0 30 ADAC in-vitro Fc1c(F)c(F)c2c(c1F)CNC2 104485526 KYTBTBDYUZVBJP-UHFFFAOYSA-N 191.127 1.846 0 30 ADAC O=C(O)CC1[C@H]2CCC[C@H]1CNC2 108295717 VWBATMINPAEKSP-YUMQZZPRSA-N 183.251 1.097 0 30 ADAC in-vitro CO[C@@H](C(=O)O)C(C)(C)C 114287329 URUCVJOSXWZMGA-YFKPBYRVSA-N 146.186 1.132 0 30 ADAC O=C(O)C[C@@H]1CCCC2(CCC2)O1 723247632 IXKKOIBCXGKSRS-QMMMGPOBSA-N 184.235 1.953 0 30 ADAC NC(=O)C1=CCc2ccccc21 111850 CIGBERQUNYDMHH-UHFFFAOYSA-N 159.188 1.111 0 30 ADAC C[C@@H](CCC(=O)O)C(C)(C)C(=O)O 3643924 GBURUDXSBYGPBL-LURJTMIESA-N 188.223 1.598 0 30 ADAC CCCCO[P@@H](=O)O 5973697 WCJLOEFXANROAO-UHFFFAOYSA-N 138.103 1.185 0 30 ADAC COc1cc(OC)c2c(c1)C(=O)CC2 19727012 YIZGATRDPJVJID-UHFFFAOYSA-N 192.214 1.833 0 30 ADAC in-vitro Cc1nccc2c1O[C@H](C)C2 32189964 HYGDMNXVKZTRNN-ZCFIWIBFSA-N 149.193 1.713 0 30 ADAC CC(=O)COC(C)(C)C 37348827 KKJVWCBWUAYCRX-UHFFFAOYSA-N 130.187 1.391 0 30 ADAC CC(=O)N1CCCCCC1=S 39069475 ZXFICOHQGHCLLH-UHFFFAOYSA-N 171.265 1.736 0 30 ADAC CC(C)[C@H]1NC(=O)N=C(O)[C@@H]1F 39104760 QAMPBANBJYPIIU-RFZPGFLSSA-N 174.175 1.029 0 30 ADAC Cc1cc(C)nc(N2CCNCC2)c1 39115476 YUJGMKXJJVAANU-UHFFFAOYSA-N 191.278 1.108 0 30 ADAC CC[C@H](N)Cc1n[nH]c2ccccc12 44409831 WLVILSUKHWPUSX-QMMMGPOBSA-N 189.262 1.843 0 30 ADAC C[C@H](CN)c1ccsc1 50340068 ZPFUOVZGZSQEQP-ZCFIWIBFSA-N 141.239 1.810 0 30 ADAC NC[C@H](CO)CC1CCCC1 51690046 VGNDMJNNNYAABM-SECBINFHSA-N 157.257 1.134 0 30 ADAC in-vitro FC(F)(F)[C@@H]1NCCn2cccc21 84349956 OAIGLRDMPQDWMN-SSDOTTSWSA-N 190.168 1.695 0 30 ADAC C[Si](C)(C)N=S(C)(C)=O 196120512 AVBMFZJFCAWBMZ-UHFFFAOYSA-N 165.334 1.549 0 30 ADAC O[C@@H]1COc2cc(Cl)ccc2C1 225349186 HMJXSHYDBLHOID-QMMMGPOBSA-N 184.622 1.636 0 30 ADAC OC[C@@H]1CC[C@H]2[C@@H]1[C@@H]1C[C@H](O)[C@@H]2C1 256603038 UXQDVMLNTSETMB-OVFHJWECSA-N 182.263 1.022 0 30 ADAC CCc1nnc([C@@H]2CCCN[C@@H]2C)o1 306717520 GQDAZIGPMICNKK-HTQZYQBOSA-N 195.266 1.488 0 30 ADAC CC(C)C(OCCO)C(C)C 5359286 QXGSHGKOPJABTM-UHFFFAOYSA-N 160.257 1.676 0 30 ADAC Cc1sc2ncc(C(=O)O)n2c1C 36255220 OMIYPNSNIFYHLI-UHFFFAOYSA-N 196.231 1.711 0 30 ADAC CC(=O)[C@@H]1C=C[C@@H]([C@@H](C)O)C1 38948980 YOUAEBBNHHGPFO-FTLITQJKSA-N 154.209 1.149 0 30 ADAC COCCCCCCO 39259325 CROLBRYGLOVQCD-UHFFFAOYSA-N 132.203 1.186 0 30 ADAC CC(C)[C@@H](N)c1cncc(F)c1 49576228 DCTZYGXPPWRBAF-SECBINFHSA-N 168.215 1.877 0 30 ADAC CNc1cccc2c1CCN2C 142920584 UQKNJGHTQAIZPU-UHFFFAOYSA-N 162.236 1.721 0 30 ADAC CCOC(=O)[C@]12CCC[C@@H]1NCC2 238289195 WDLSWCNLANLMAT-WPRPVWTQSA-N 183.251 1.082 0 30 ADAC O=C1OCCc2c(O)cccc21 238725565 SPECEMYLVDJKPE-UHFFFAOYSA-N 164.160 1.105 0 30 ADAC CO[C@@H]1CC[C@@H]2CNC[C@@H]2C1 259192840 ITFYHTVVLZRFHI-HRDYMLBCSA-N 155.241 1.021 0 30 ADAC C[C@@H]1CCC[C@@H](CCN(C)C)N1 307335170 CFQFKQJQJSLRMN-ZJUUUORDSA-N 170.300 1.469 0 30 ADAC OC[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 675074062 WYMQSKOGYPUXDN-ABXGFROZSA-N 138.210 1.271 0 30 ADAC C[C@@H]1C[C@H]1CCCCN 705271823 YEBRZXZMOCCDMT-HTQZYQBOSA-N 127.231 1.771 0 30 ADAC CC1(C)CC[C@H](F)C1=O 950757418 APSXXQAHSABFPB-YFKPBYRVSA-N 130.162 1.714 0 30 ADAC COC(=N)c1ccc(N)cc1 39090820 LTTHEOPBMKOLRK-UHFFFAOYSA-N 150.181 1.241 0 30 ADAC Cn1c(CN)nc2ccc(F)cc21 52124460 GWDVYMJGXPRCGT-UHFFFAOYSA-N 179.198 1.171 0 30 ADAC in-vitro C[C@H]1CCC[C@@]1(C)CN 77260087 LOANGZHZONGGCT-YUMQZZPRSA-N 127.231 1.771 0 30 ADAC CNCc1conc1C(C)(C)C 83270752 BQSCAKBKGJGESE-UHFFFAOYSA-N 168.240 1.692 0 30 ADAC NC(=S)c1ccc[nH]c1=S 83340015 AZCGLRWAXYATNQ-UHFFFAOYSA-N 170.262 1.378 0 30 ADAC O[C@H](CF)c1ccccc1F 95636964 HXSNUHVULWWHCD-MRVPVSSYSA-N 158.147 1.829 0 30 ADAC C1=NC=NCn2c1nc1ccccc12 95923139 VLKRASSUDNCJLP-UHFFFAOYSA-N 184.202 1.455 0 30 ADAC CC[C@H](C)CN(C)[C@H]1CCNC1 251945434 SYUMTBRSXXQGDJ-UWVGGRQHSA-N 170.300 1.326 0 30 ADAC CC1(C)CC[C@]12CCNC2 306462993 HJVMFQHFXJSCBO-SECBINFHSA-N 139.242 1.786 0 30 ADAC CC(C)OC[C@H](C)OC[C@H](C)O 5760891 FWYJECFVUAJCPF-IUCAKERBSA-N 176.256 1.197 0 30 ADAC CN(C)c1ccc2c(c1)CNCC2 11570844 NLQLZPJPPFHCFC-UHFFFAOYSA-N 176.263 1.398 0 30 ADAC COc1ccc2ncncc2c1 29488095 HZUCGIFQFAMADM-UHFFFAOYSA-N 160.176 1.638 0 30 ADAC C/C=C(\C)C(=O)NC(=O)C(C)(C)C 39126146 VAOOCAUEBIWFCD-VOTSOKGWSA-N 183.251 1.642 0 30 ADAC OCCc1c[nH]c2ncccc12 39473497 MNELAFNGGZMCMI-UHFFFAOYSA-N 162.192 1.098 0 30 ADAC OCc1scnc1C1CC1 82435020 DJPRMJBQOOOCCR-UHFFFAOYSA-N 155.222 1.513 0 30 ADAC CN(C)c1nccc2cc(N)ccc12 82753845 INHODQCQPXIMKS-UHFFFAOYSA-N 187.246 1.883 0 30 ADAC Oc1ccccc1OCCF 87776111 OZKMEBHPILEMCQ-UHFFFAOYSA-N 156.156 1.741 0 30 ADAC CCOc1ccc([C@H](C)N)nc1 96868745 IKOWGGQZPFBNBC-ZETCQYMHSA-N 166.224 1.500 0 30 ADAC O=C(O)c1cocc1Br 108268289 ZHOKVRBZWMTUJF-UHFFFAOYSA-N 190.980 1.740 0 30 ADAC CON[C@H](C)c1csc(C)n1 132961008 SJHQWTVXXDOONU-RXMQYKEDSA-N 172.253 1.664 0 30 ADAC C[C@@](O)(CN)[C@H]1C[C@H]2CC[C@H]1C2 300901136 IYFJKAPPHGIUEM-AATLWQCWSA-N 169.268 1.132 0 30 ADAC Nc1ccn([C@@H]2CC2(F)F)n1 958719660 USFKMWKVPXOXSI-SCSAIBSYSA-N 159.139 1.045 0 30 ADAC OCc1noc(-c2cccs2)n1 77644 VTKXVSONTHNLFV-UHFFFAOYSA-N 182.204 1.290 0 30 ADAC CSC1=NCN(C(C)(C)C)CN1 145106 XGIGXIYECKQRIE-UHFFFAOYSA-N 187.312 1.324 0 30 ADAC CCCC[C@@H](O)[C@H]1CCCC1=O 5822212 DYVAUIYAEICDNS-RKDXNWHRSA-N 170.252 1.907 0 30 ADAC CC(C)(O)C(=O)c1ccc(F)cc1 16697939 OVWRKPYFZSBAHS-UHFFFAOYSA-N 182.194 1.779 0 30 ADAC CCCCCCNC(=O)CC(C)=O 19411676 WKUJTXURFXTQIY-UHFFFAOYSA-N 185.267 1.662 0 30 ADAC CCOC(=O)[C@H](O)c1ccccc1C 35784452 AVEHFDPFEUTTSP-SNVBAGLBSA-N 194.230 1.592 0 30 ADAC COC(=O)CCCNCCC(C)C 37249875 LURTYNWYUDNPKJ-UHFFFAOYSA-N 187.283 1.575 0 30 ADAC F[C@H]1OC(F)(F)C1(F)F 38292446 CDCFTPZUBKXYSB-SFOWXEAESA-N 148.030 1.540 0 30 ADAC Cc1cccc2c1NCC[C@@H]2C(=O)O 71482074 HSPNNHDKBJINIT-VIFPVBQESA-N 191.230 1.979 0 30 ADAC NCc1cc(O)ccc1C(F)(F)F 86485936 HXGRSRNOLDUOIT-UHFFFAOYSA-N 191.152 1.870 0 30 ADAC O=C1CC[C@@H]2SCCS[C@@H]12 90225677 RTWLIAGBLSHCBR-BQBZGAKWSA-N 174.290 1.567 0 30 ADAC in-vitro O=C1CCc2c(O)ccc(F)c21 104467096 PMWMVHUPRPELJU-UHFFFAOYSA-N 166.151 1.660 0 30 ADAC Cc1ncc(Cl)n1C 113860852 PSRKMCIHEBOBSL-UHFFFAOYSA-N 130.578 1.382 0 30 ADAC CCOC(OCC)C(C)(C)O 145093733 JHAAZZWQBFPXGB-UHFFFAOYSA-N 162.229 1.156 0 30 ADAC C[C@]12CC[C@@H]1CNC2 213528821 OWORXBKZISNTCF-RNFRBKRXSA-N 111.188 1.006 0 30 ADAC C=C=C(C)CC(=O)OCC 222720285 OUNZRXDRIHVYGJ-UHFFFAOYSA-N 140.182 1.671 0 30 ADAC COC(=O)C(C)(C)c1nccs1 259669558 YIILUFDXAKNGKX-UHFFFAOYSA-N 185.248 1.594 0 30 ADAC NCc1cnc(O)c2ccccc12 307280947 ACMACVLGQJRPSL-UHFFFAOYSA-N 174.203 1.399 0 30 ADAC O=C1CSC(Cc2cccs2)=N1 109592 VNGMDDUIAWMTAB-UHFFFAOYSA-N 197.284 1.963 0 30 ADAC Cc1cc(=O)n2nc(C3CC3)cc2[nH]1 166035 RQXUNBYTCVQOAP-UHFFFAOYSA-N 189.218 1.208 0 30 ADAC CC(=O)OC[C@H](O)c1ccccc1 5166159 QGJIFOZQMCBQIP-JTQLQIEISA-N 180.203 1.283 0 30 ADAC CC(=O)Nc1c(C)noc1C 5378229 LBTCXHUGDNALOQ-UHFFFAOYSA-N 154.169 1.250 0 30 ADAC CCC[C@@H]1CC[C@H](O)[C@H](OC)C1 5839629 FLNSLKJOWVMPEE-KXUCPTDWSA-N 172.268 1.963 0 30 ADAC CC(=O)CCC(=O)C(C)C 34454826 GQOZVBVPTAONFU-UHFFFAOYSA-N 142.198 1.581 0 30 ADAC in-vitro OC/C=C1\CCOc2ccccc21 34545800 ZWDIZSPERJJWAC-WEVVVXLNSA-N 176.215 1.845 0 30 ADAC CSC(=S)CC(C)=O 38250990 HDDBIBXOQWQPNJ-UHFFFAOYSA-N 148.252 1.656 0 30 ADAC Cc1cnc(N)c(C(C)C)n1 39103072 HKLDTVQMRNSQKN-UHFFFAOYSA-N 151.213 1.491 0 30 ADAC CC(=O)NC1=C(C)CS[C@@H](C)C1 39126405 CFTPXKRTDKSPGM-ZETCQYMHSA-N 185.292 1.922 0 30 ADAC CCO[C@@H](C)CCC(=O)O 50954913 JCXYONVULBEKRJ-LURJTMIESA-N 146.186 1.276 0 30 ADAC COc1cccc([C@H]2CCNC2=O)c1 58521454 APJVOLKWSDLMLF-SNVBAGLBSA-N 191.230 1.299 0 30 ADAC S=C1Cc2ccccc2O1 100366179 XGIXBZNKLCEBLB-UHFFFAOYSA-N 150.202 1.949 0 30 ADAC N[C@@]12C=C[C@@H](CC1)C2 104584223 AYWZMOHWFNTOCH-BQBZGAKWSA-N 109.172 1.054 0 30 ADAC O=C(O)[C@@H]1C[C@@]1(F)Br 137237126 VKMJVFKZHRAUSL-OKKQSCSOSA-N 182.976 1.152 0 30 ADAC CC(C)(F)[C@H]1CCNC1 211667574 CPFFLIGUVDYFIR-LURJTMIESA-N 131.194 1.344 0 30 ADAC C[C@H](NC1CCC(N)CC1)C(F)F 228512020 KZABDUWNGQIHKX-KKMMWDRVSA-N 192.253 1.500 0 30 ADAC C[C@@]12CCCN[C@H]1CCC2 258625582 XCKGAZROFBPRGX-DTWKUNHWSA-N 139.242 1.929 0 30 ADAC C1CC2(C1)CN[C@H]2C1CCOCC1 306182575 WQPCDQSIEYKCNU-JTQLQIEISA-N 181.279 1.555 0 30 ADAC C[C@@]1(CC(=O)O)CC1(F)F 575520217 HWMQJDXCKMHSFM-RXMQYKEDSA-N 150.124 1.506 0 30 ADAC CCN1C(C)=C(C(=O)O)O[C@H]1C 2265369596 MRNCHJWAPKXXHY-LURJTMIESA-N 171.196 1.001 0 30 ADAC Cn1nc(-c2ccco2)cc1CO 12370335 BYXYWFXMSJTOKB-UHFFFAOYSA-N 178.191 1.172 0 30 ADAC in-vitro CCNc1ccc(C(N)=S)cc1 19866594 WPPRYWUREBBZDG-UHFFFAOYSA-N 180.276 1.753 0 30 ADAC c1ccc(C2=NCC2)cc1 32252705 HDSHTONAWOGQQH-UHFFFAOYSA-N 131.178 1.879 0 30 ADAC CC(=O)[C@@H]1C=C[C@@H]([C@H](C)O)C1 38948977 YOUAEBBNHHGPFO-NBEYISGCSA-N 154.209 1.149 0 30 ADAC CNCc1cccn2ccnc12 82850311 ZMYCLNWDTOEHQS-UHFFFAOYSA-N 161.208 1.054 0 30 ADAC NCc1ccnc(OCC(F)F)c1 90225679 HBVFKNAVLMBSQI-UHFFFAOYSA-N 188.177 1.184 0 30 ADAC in-vitro O=C(O)C(=O)C(Cl)(Cl)Cl 98090584 FCVVMWCTXQMCQC-UHFFFAOYSA-N 191.397 1.010 0 30 ADAC CC(F)(F)C12CC(O)(C1)C2 2265381497 QKWGCNKNFUGGHB-UHFFFAOYSA-N 148.152 1.557 0 30 ADAC COc1cc(N)c(S)cc1C(=O)O 2540788 QOWLKTWQYURQLI-UHFFFAOYSA-N 199.231 1.264 0 30 ADAC in-vitro Cc1ccc(C)c(NC=O)n1 14986156 DNBYLCVGMJVSQH-UHFFFAOYSA-N 150.181 1.267 0 30 ADAC in-vitro CC(C)C[C@@H](C)CN 37245692 VSCUUONOAFHEOJ-SSDOTTSWSA-N 115.220 1.627 0 30 ADAC NC(=S)[C@@H]1CCCc2cccnc21 39200054 MUZLJLSOGBHBDC-MRVPVSSYSA-N 192.287 1.788 0 30 ADAC OCCc1ccc2cccnc2n1 40434147 VUBXIPMQFDHNTL-UHFFFAOYSA-N 174.203 1.165 0 30 ADAC Cc1cnc(C(N)=O)cc1Cl 95829562 QQOVXGSQOFXDRG-UHFFFAOYSA-N 170.599 1.142 0 30 ADAC CC1(C)CC2(C[C@@H]2C(=O)O)C1 238204788 KUBWZOMYBASVDV-ZCFIWIBFSA-N 154.209 1.897 0 30 ADAC C[C@@H]1CC[C@H]([C@H]2C[C@@H]2C(=O)O)O1 251918373 UMMIALAKANNAFM-VGRMVHKJSA-N 170.208 1.275 0 30 ADAC O=C(O)C[C@@H]1CS[C@H]2CCC[C@H]12 2265385025 QLGRXASDUOWIHC-PRJMDXOYSA-N 186.276 1.993 0 30 ADAC N[C@H]1CCCCCC[C@H]1O 1578855 DUJAFYDYPPBLOY-JGVFFNPUSA-N 143.230 1.029 0 30 ADAC FCc1ccccn1 15042159 UJJMLGJZQGGQAZ-UHFFFAOYSA-N 111.119 1.551 0 30 ADAC CCOC(=O)Oc1ccon1 39113001 MPGDJQRWDSFDTF-UHFFFAOYSA-N 157.125 1.210 0 30 ADAC CCOc1ncccc1OC(=O)NC 45814928 KLIUIEHLDVAFLN-UHFFFAOYSA-N 196.206 1.199 0 30 ADAC CC(C)(C)[C@H](N)c1ncccn1 52231932 ILZIFTUNFIBPMJ-SSDOTTSWSA-N 165.240 1.523 0 30 ADAC CC1(C)CN(CCN)c2ccccc21 84768505 LMRTXGKGLPNJOJ-UHFFFAOYSA-N 190.290 1.743 0 30 ADAC CC(C)(C)O[C@@H]1C[C@@H](N)C1(C)C 85523105 XBYKLHIJRIEJOA-HTQZYQBOSA-N 171.284 1.927 0 30 ADAC CN(C)[C@@H]1CCc2cc(N)ccc21 86731091 GKSTVNAQNGYRAH-LLVKDONJSA-N 176.263 1.818 0 30 ADAC O=Cc1cnc(C(F)(F)F)cn1 95761724 AIMGDDYGZCDYNK-UHFFFAOYSA-N 176.097 1.308 0 30 ADAC COC[C@@H](N)c1ccc2[nH]ccc2c1 104488404 BJZZTCZWPSIIHE-SNVBAGLBSA-N 190.246 1.814 0 30 ADAC N[C@@H]1CCC[C@H]2[C@H]1C2(F)F 106483849 KMCWIAYQAMMYGR-KVQBGUIXSA-N 147.168 1.379 0 30 ADAC C[C@](O)(CCO)c1ccccc1 114917386 BQNJVHGCZBNKBG-JTQLQIEISA-N 166.220 1.277 0 30 ADAC CCOC(OCC)c1cc(C)[nH]n1 196542682 QCXHRDOBXUTQPJ-UHFFFAOYSA-N 184.239 1.790 0 30 ADAC CC(C)C(F)(F)CCO 207130917 YAUQGYBECVHYOO-UHFFFAOYSA-N 138.157 1.660 0 30 ADAC OC[C@@H]1CC[C@H]2[C@@H]1[C@@H]1C[C@@H](O)[C@@H]2C1 256603037 UXQDVMLNTSETMB-LVGGVBNSSA-N 182.263 1.022 0 30 ADAC c1cncc([C@]23CC[C@H]2CCN3)c1 675050834 QNWIXLVIVYWSCN-ONGXEEELSA-N 174.247 1.680 0 30 ADAC COC(=O)[C@@H]1C[C@H](C2CC2)CC1=O 685959374 NLCVXYQHHCOIPA-JGVFFNPUSA-N 182.219 1.165 0 30 ADAC O=[P@]1(O)C=CCC1 1845811 CDDGCGLADRPTQZ-UHFFFAOYSA-N 118.072 1.174 0 30 ADAC O=CNc1ccc2nc[nH]c2c1 4343969 VQCLKQSPZGOEKX-UHFFFAOYSA-N 161.164 1.131 0 30 ADAC NCc1cc2ccncc2o1 39051343 HXSLUROWWQKZJQ-UHFFFAOYSA-N 148.165 1.287 0 30 ADAC CC(=O)[C@H]1CC[C@H]1CC(=O)O 39070199 NVMWBNQWXAOQQO-NKWVEPMBSA-N 156.181 1.076 0 30 ADAC COCc1n[nH]c(-c2ccccn2)n1 40175806 OFHDUUSEBZMLNT-UHFFFAOYSA-N 190.206 1.013 0 30 ADAC in-vitro Nc1cc(N)n(-c2ccc(F)cc2)n1 40907130 MBUVWDFUFYKBRA-UHFFFAOYSA-N 192.197 1.176 0 30 ADAC CC1(C)CCCN1C1CCNCC1 63067283 ODCMEHOHAZOAHK-UHFFFAOYSA-N 182.311 1.613 0 30 ADAC Cc1ncc(/C=C/C(=O)O)s1 68590102 NSPDLMCVVUUTDU-NSCUHMNNSA-N 169.205 1.549 0 30 ADAC Cc1nc(CC2(N)CCC2)cs1 84277986 IYILIFXIRRBKNL-UHFFFAOYSA-N 182.292 1.875 0 30 ADAC OC1(C2CC2)CCC1 85754308 AAUCCPBMMDKYLY-UHFFFAOYSA-N 112.172 1.311 0 30 ADAC CC1(C)CC[C@@H](CO)C1 87770877 LSZXVUJJTONWHR-SSDOTTSWSA-N 128.215 1.805 0 30 ADAC FC(F)(F)c1nnc2ccccn12 96327901 CPPGKUNXLJPVNO-UHFFFAOYSA-N 187.124 1.748 0 30 ADAC CN1CCN(C[Si](C)(C)C)CC1 196682361 JUQXCRYYZROORZ-UHFFFAOYSA-N 186.375 1.111 0 30 ADAC O=C(O)[C@@]1(C(F)(F)F)CC[C@@H](O)C1 199770725 OTLMLZSMRSASQE-INEUFUBQSA-N 198.140 1.165 0 30 ADAC CCCCCOP(=O)(O)O 4792490 NVTPMUHPCAUGCB-UHFFFAOYSA-N 168.129 1.286 0 30 ADAC C[C@@H](N)COC(C)(C)C 20510609 QOTBCSKXQXCOTD-ZCFIWIBFSA-N 131.219 1.149 0 30 ADAC C[C@H](CO)c1cccnc1 39050990 UWGLUJFAHOUNKV-SSDOTTSWSA-N 137.182 1.177 0 30 ADAC CCC[C@@H]1C[C@@H](C(C)=O)CN1 39070099 FBHSJGHAMKZNSF-RKDXNWHRSA-N 155.241 1.354 0 30 ADAC CC(C)[C@H]1CNC(=S)S1 39103767 VBBYTQFIAMSXNF-RXMQYKEDSA-N 161.295 1.632 0 30 ADAC C=Cc1ccc(CC(=O)O)cc1 39120413 CYOAEBLVGSUAKP-UHFFFAOYSA-N 162.188 1.957 0 30 ADAC O[C@H]1CC[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 43763592 NZHBXAIWRAYMLP-KGDYZURWSA-N 150.221 1.579 0 30 ADAC Cc1cc(=O)n2cnc3cccc([nH]1)c32 59270536 XUOSCTGYNGYGFA-UHFFFAOYSA-N 199.213 1.484 0 30 ADAC Cn1c(CN)nnc1-c1cccs1 74246264 HQXDHNKKXDSQRN-UHFFFAOYSA-N 194.263 1.002 0 30 ADAC CCOC(=O)C[C@@H]1C=CCC1 82390099 UEPHOITVJAVVRX-MRVPVSSYSA-N 154.209 1.906 0 30 ADAC in-vitro C[C@@H](CO)Cc1ccc(F)cc1 84141744 NQMVLEBAJBXAOI-MRVPVSSYSA-N 168.211 1.997 0 30 ADAC in-vitro COC(=O)C[C@@H]1CCC[C@@H](OC)C1 113611693 FSYVTIKHPHNOLA-RKDXNWHRSA-N 186.251 1.755 0 30 ADAC CCc1c(C)ncnc1C 113886659 YZPSWCDZBOOMLG-UHFFFAOYSA-N 136.198 1.656 0 30 ADAC CP(C)(=O)[C@@H](N)c1cccnc1 2265384527 PJLKIMYJPTVSQP-MRVPVSSYSA-N 184.179 1.662 0 30 ADAC c1coc(C2CCNCC2)c1 2577364 BWWXUEJZTQGNIW-UHFFFAOYSA-N 151.209 1.747 0 30 ADAC in-vitro CC(=O)[C@@H]1C[C@H]1c1ccccn1 32006032 FUFAJCRLGJVYBG-DTWKUNHWSA-N 161.204 1.774 0 30 ADAC O[C@H]1CC[C@H]2C[C@H](O)CC[C@@H]2C1 33950175 OIXGILBUABDWRY-YNFQOJQRSA-N 170.252 1.308 0 30 ADAC CCCN1CCn2cccc2C1=O 39114085 RBMVDFYZBFHZGH-UHFFFAOYSA-N 178.235 1.354 0 30 ADAC Cc1cc2c(n1C)C(=O)CCC2 39115763 ACFRFVBTEQJFEQ-UHFFFAOYSA-N 163.220 1.853 0 30 ADAC NC(=S)c1nc2ccccc2o1 75851799 KYXMYOBSPMTLNF-UHFFFAOYSA-N 178.216 1.462 0 30 ADAC CC(=O)c1cc(Cl)ncc1N 95764028 KCZATQCAWVTNJF-UHFFFAOYSA-N 170.599 1.520 0 30 ADAC CCOSOCSCC(=O)O 96328610 AAVOBFJLGPKMSE-UHFFFAOYSA-N 198.265 1.378 0 30 ADAC C[C@]1(Br)C[C@H]1CO 238453374 DLEUEWUKWDRKGD-WHFBIAKZSA-N 165.030 1.152 0 30 ADAC in-vitro Cc1sc(N)nc1[C@H](C)N 306683774 XMCJIOQLUUPDMU-VKHMYHEASA-N 157.242 1.053 0 30 ADAC CN1CCN(C(C)(C)C)CC1 34129865 WAKNQQVWPGKEKU-UHFFFAOYSA-N 156.273 1.032 0 30 ADAC CCCOCCCC(=O)O 37024533 IWPPWTPACQFMLJ-UHFFFAOYSA-N 146.186 1.278 0 30 ADAC COc1ccc([C@H](OC)[C@@H](C)N)cc1 39090533 WHPCVJVNMYMZAG-LDYMZIIASA-N 195.262 1.730 0 30 ADAC in-vitro CC(=O)n1ccc2c(CN)ccnc21 39126145 XIVJJUBZNGAWKN-UHFFFAOYSA-N 189.218 1.155 0 30 ADAC CC(=O)O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1N(C)C 100243032 OSPCWIPIBDYJAZ-NAKRPEOUSA-N 197.278 1.278 0 30 ADAC COc1ncccc1[C@@H]1CCNC1 108291991 VAMPNXUHXIAMET-MRVPVSSYSA-N 178.235 1.167 0 30 ADAC O=C(O)c1ccc2oc(=O)oc2c1 212843052 KVXFZLVSVPKULX-UHFFFAOYSA-N 180.115 1.084 0 30 ADAC O=C1CCc2ccc(O)c(F)c21 238730164 JPEOVYZQQOECPE-UHFFFAOYSA-N 166.151 1.660 0 30 ADAC COC(=O)c1noc2ccc(F)cc12 260551458 SWCAWRAJRZBUBE-UHFFFAOYSA-N 195.149 1.754 0 30 ADAC CCOC(=O)CC(=O)C1(F)CC1 584601900 KTNSKRGYMFYHIM-UHFFFAOYSA-N 174.171 1.011 0 30 ADAC CC[S@](=N)(=O)c1ccc(N)cc1 695055753 GPFYPLSTSDQTGD-LBPRGKRZSA-N 184.264 1.694 0 30 ADAC O=C1NN2CC[C@H]1c1ccccc12 33946380 IBNSSWFVBRYEIP-QMMMGPOBSA-N 174.203 1.025 0 30 ADAC CC[C@@H]1COC(C)(C)CN1 36230603 IPCWHJLDUXDZAO-SSDOTTSWSA-N 143.230 1.163 0 30 ADAC CC1(c2nnc(N)s2)CC1 39140405 YLCDVSLTWVMHOW-UHFFFAOYSA-N 155.226 1.172 0 30 ADAC O=C(O)CCCC[C@@H]1CCCCN1 57348861 CAIJQWCJQJVHMD-SECBINFHSA-N 185.267 1.774 0 30 ADAC Cc1ccnc(C(=O)O)c1C 59861578 NBGSCFQLIWUDQU-UHFFFAOYSA-N 151.165 1.397 0 30 ADAC O=C(O)c1cc2cccnc2cc1O 64033566 CENQCXCHHORWMV-UHFFFAOYSA-N 189.170 1.639 0 30 ADAC Fc1cc2c(c(F)c1F)CCNC2 70622183 NXDGXIRCRZNHOC-UHFFFAOYSA-N 187.164 1.750 0 30 ADAC CCOC1CC(CC(=O)O)C1 96300495 SEKSMSMVDLNXHV-UHFFFAOYSA-N 158.197 1.276 0 30 ADAC in-vitro O=c1cc(Cl)c2ccncc2[nH]1 204506138 MQNCKADAGOHTIL-UHFFFAOYSA-N 180.594 1.577 0 30 ADAC CN(C)C=C(C#N)c1ccccn1 8654419 HQVNVYFIPYMSHH-UHFFFAOYSA-N 173.219 1.508 0 30 ADAC N[C@@H]1C[C@]1(F)c1ccccc1 13584960 UJTQURLMCYMANH-BDAKNGLRSA-N 151.184 1.582 0 30 ADAC in-vivo CC1=CC[C@](O)(C(C)C)C[C@@H]1O 14588760 MQTSOTIFLOKJLU-VHSXEESVSA-N 170.252 1.475 0 30 ADAC biogenic,in-vitro COc1ccc2c(c1)[C@H](O)CC2 19727075 IAVGAIAOOXUVAD-SNVBAGLBSA-N 164.204 1.675 0 30 ADAC in-vitro Cc1nc2cccc3c2n1CCNC3 32222915 WWOSHHFVXPUSNJ-UHFFFAOYSA-N 187.246 1.448 0 30 ADAC CCCn1cncc1C(C)=O 39069806 PZFQYXXXEDFAPL-UHFFFAOYSA-N 152.197 1.496 0 30 ADAC O=C(O)[C@@H]1CN[C@H](c2ccccc2)C1 82889395 ZOLFKBOSDHKUFU-UWVGGRQHSA-N 191.230 1.422 0 30 ADAC COc1cc(C(C)(C)N)ccn1 83270064 BEGOZRVTPOMFSF-UHFFFAOYSA-N 166.224 1.284 0 30 ADAC CCOC(=O)[C@H]1N=C1c1ccccc1 96328388 SEEMGHDWHNCWKZ-JTQLQIEISA-N 189.214 1.421 0 30 ADAC CCC[C@@]1(CO)CCCN1C 97053931 GFNXKVOELDHLID-VIFPVBQESA-N 157.257 1.243 0 30 ADAC in-vitro COc1cccc([C@H](N)C2CC2)n1 104523625 RTQHNAXNVAPCDG-SNVBAGLBSA-N 178.235 1.500 0 30 ADAC C=C=C(C)CCO 196519028 XLMRLFMXLDXWTI-UHFFFAOYSA-N 98.145 1.100 0 30 ADAC N#CNc1cccc(C(=O)O)c1 3597278 YPROJFJRZCMMAW-UHFFFAOYSA-N 162.148 1.278 0 30 ADAC in-vitro CCC[C@@H](C(=O)OCC)[C@@H](O)CC 5842758 AHTKEBWDQQPPGB-BDAKNGLRSA-N 188.267 1.737 0 30 ADAC O=Nc1ccc(C(=O)O)cc1 6092719 CYTWMXYLKADNKE-UHFFFAOYSA-N 151.121 1.783 0 30 ADAC in-vitro CN1CCC[C@H]1[C@@H]1CCCCN1 34370467 UADZBVXKQFURSB-UWVGGRQHSA-N 168.284 1.223 0 30 ADAC C[C@]12CC[C@H](F)[C@](C)(CO1)O2 39088836 ARLRMCKUUXVSJE-FXQIFTODSA-N 160.188 1.640 0 30 ADAC Cc1ccccc1[C@H]([C@@H](C)N)N(C)C 43033990 QVYNBHLPEFWUTQ-PWSUYJOCSA-N 192.306 1.945 0 30 ADAC in-vitro Cc1nc2c(o1)CCC[C@@H]2O 82407448 IYBVNUSUAZZVBZ-LURJTMIESA-N 153.181 1.353 0 30 ADAC c1nc2c(n1C1CCC1)CCNC2 82940465 FZYKSNSEDOBDQW-UHFFFAOYSA-N 177.251 1.254 0 30 ADAC Cc1cc(O)cc2oc(=O)[nH]c12 115747575 HYXUVHMQHBSTHY-UHFFFAOYSA-N 165.148 1.135 0 30 ADAC CC(C)/C=C/CCCO 145544122 FRDGUFZXMNVORS-GQCTYLIASA-N 128.215 1.971 0 30 ADAC CN(C)[C@@H]1CCCC[C@@H]1CO 229292291 YHARJABDPGDVSR-RKDXNWHRSA-N 157.257 1.099 0 30 ADAC Oc1c(Cl)ccc2[nH]ncc12 238720110 JINUXEUHYRINQN-UHFFFAOYSA-N 168.583 1.922 0 30 ADAC CCOC(=O)c1c(C)cc2n1CCC2 259917058 ZLHQZYHJCOVOAG-UHFFFAOYSA-N 193.246 1.919 0 30 ADAC CCOC12CCC(C(=O)O)(CC1)C2 2265381477 LPWPRULVFVAXQE-UHFFFAOYSA-N 184.235 1.810 0 30 ADAC CCC(=O)OC[C@@H](C)OC(=O)CC 5768301 KFNABOVSAPCOCY-SSDOTTSWSA-N 188.223 1.281 0 30 ADAC C[C@@H]1CCCCC(=O)O1 14454593 WZRNGGFHDMOCEA-ZCFIWIBFSA-N 128.171 1.492 0 30 ADAC NC(=O)c1nc(Cl)sc1Cl 34318663 DUQQBKHXRIXAME-UHFFFAOYSA-N 197.046 1.549 0 30 ADAC Cc1ccc([C@H]2CNCCO2)s1 37405135 IIMNEHHBSPHEGX-MRVPVSSYSA-N 183.276 1.717 0 30 ADAC C[C@H](O)CNCCC(C)(C)C 37488797 IATBTIVZUVQEET-QMMMGPOBSA-N 159.273 1.393 0 30 ADAC CC(C)N1CCNC(C)(C)C1 39103438 IUKJUAUZZCBXBM-UHFFFAOYSA-N 156.273 1.079 0 30 ADAC COc1cc2[nH]cc(C(=O)O)c2cn1 44713126 YLBRUJFYEDPWKH-UHFFFAOYSA-N 192.174 1.270 0 30 ADAC COC(=O)CC1Oc2ccccc2O1 82893766 MFCHDOFDFCNUSF-UHFFFAOYSA-N 194.186 1.347 0 30 ADAC CN1CCn2c(cc3ccncc32)C1 90505108 MORFQXPFEXJSNQ-UHFFFAOYSA-N 187.246 1.482 0 30 ADAC CC(C)(C)[C@@H]1N[C@H](C(=O)O)CS1 4336052 XCEINABKQJDSRC-CAHLUQPWSA-N 189.280 1.148 0 30 ADAC C[C@H](CO)OC(=O)c1ccccc1 6036616 LBPLLQWWWCNJBE-MRVPVSSYSA-N 180.203 1.224 0 30 ADAC CC(=O)[C@H](C)N(C)C(C)C 35022991 LKQJQPQSMXXUGA-ZETCQYMHSA-N 143.230 1.304 0 30 ADAC C1CN2CC[C@@]23CC[C@H]13 39073658 UBVGPGMGPBDSJF-HTQZYQBOSA-N 123.199 1.245 0 30 ADAC Cc1nc(CO[C@H]2CCNC2)cs1 51782022 GGMSRBBUKDWNNQ-VIFPVBQESA-N 198.291 1.330 0 30 ADAC O=C1CCCC[C@H]1c1cncnc1 60710595 OETMHVJYUXROTF-VIFPVBQESA-N 176.219 1.703 0 30 ADAC O=C(O)C[C@H]1OCc2ccccc21 82397966 KZKFZQZGPQUAKR-SECBINFHSA-N 178.187 1.733 0 30 ADAC NC1(C2CCC2)CC1 83136426 QKTUELUDHVVCKQ-UHFFFAOYSA-N 111.188 1.278 0 30 ADAC in-vitro CCO[C@@H]1CCC[C@H](O)C1 86603361 VMIHDEMXNIQISM-JGVFFNPUSA-N 144.214 1.326 0 30 ADAC Fc1ccc(F)c2c1CNC2 113592200 XTUQZTMSTMNEAJ-UHFFFAOYSA-N 155.147 1.568 0 30 ADAC C[C@@H]1CC[C@@H](C(=O)O)S1 140784489 LGZJNCHQIKMJRA-UHNVWZDZSA-N 146.211 1.355 0 30 ADAC O=c1oc2c(O)cccc2cc1O 196163032 OGKVQGBROCXRTC-UHFFFAOYSA-N 178.143 1.204 0 30 ADAC O[C@@H]1CCCC[C@@H]2C[C@H]12 238717118 HDHAVKJPOAAKFE-GJMOJQLCSA-N 126.199 1.557 0 30 ADAC N[C@H](c1ccccc1)C1(CO)CCC1 238854637 OQIOVDLNYHDZBT-LLVKDONJSA-N 191.274 1.849 0 30 ADAC in-vitro CC(C)C12COP(=O)(OC1)OC2 2005563 CIEZMYRJRCLYNF-UHFFFAOYSA-N 192.151 1.814 0 30 ADAC CC(=O)Nc1cccc2c1CCC2=O 45820449 DEKMZWJFQSJULY-UHFFFAOYSA-N 189.214 1.774 0 30 ADAC CC[C@]1(C)C[C@@H]1CO 88159067 AHDURQFREHVPLC-RNFRBKRXSA-N 114.188 1.415 0 30 ADAC in-vitro O=C(O)[C@@]1(Cl)CC1(F)F 204635723 JPXOCSNCMUTQGZ-VKHMYHEASA-N 156.515 1.088 0 30 ADAC C[C@@H](O)[C@@H]1C[C@H]2CC[C@H]1C2 251451191 BTAZDKRYLLXTRA-XGEHTFHBSA-N 140.226 1.803 0 30 ADAC CN[C@@H]1CCC[C@@H]1C 6253539 MEDVLGKKCCKQAO-NKWVEPMBSA-N 113.204 1.394 0 30 ADAC C[C@H]1CCc2nccn2C1 18554782 SPWPDBBFHMVOHM-ZETCQYMHSA-N 136.198 1.465 0 30 ADAC CCCC[C@@H]1C(=O)CC[C@H]1C(=O)OC 33506348 ICIZBTGTSKEFDG-DTWKUNHWSA-N 198.262 1.945 0 30 ADAC COc1ccc(CN[C@@H](C)CO)cc1 35188669 JECRNIMUUGOGMJ-VIFPVBQESA-N 195.262 1.166 0 30 ADAC in-vitro CC[C@@H](O)c1cccnc1 37464727 FIGGGNADMGYZFG-MRVPVSSYSA-N 137.182 1.525 0 30 ADAC CCCCn1cnc(CCN)c1 39082363 KMDLDHUROHNPJS-UHFFFAOYSA-N 167.256 1.184 0 30 ADAC COC(=O)CCN(C)CCC(C)C 42338320 WMZBQBAHEWYSTF-UHFFFAOYSA-N 187.283 1.527 0 30 ADAC CCCNc1nc(C)cnc1C 82188949 GSDFUSPEJAHQEC-UHFFFAOYSA-N 165.240 1.915 0 30 ADAC C[C@@H]1CNCc2cccn21 84253692 LCONNNJMUCBRSP-SSDOTTSWSA-N 136.198 1.152 0 30 ADAC N[C@H]1CC[C@@H]2CC[C@H]12 104587910 BDTYDKAOLDKOBQ-ACZMJKKPSA-N 111.188 1.134 0 30 ADAC NCC1(Cl)CCCCC1 104649230 FVIMKCBCNMWJQE-UHFFFAOYSA-N 147.649 1.887 0 30 ADAC C=C1c2ncnn2[C@@H]2CCC[C@H]12 144610773 TYDOLVCIBASIOF-HTQZYQBOSA-N 161.208 1.646 0 30 ADAC C[C@@H]1[C@H]2CCCN1CC2 198574920 FNNXZZNSWAPTMJ-SFYZADRCSA-N 125.215 1.491 0 30 ADAC CN1CCN2Cc3ccccc3[C@H]2C1 256498985 HEKLTJNYTBKHEW-GFCCVEGCSA-N 188.274 1.489 0 30 ADAC CCOC(=O)[C@@H]1CC[C@@H](O)C[C@H]1C 306397803 ILXBUMBOKFXCKR-IWSPIJDZSA-N 186.251 1.347 0 30 ADAC CN(C)[C@H](CC(=O)O)c1ccccc1 20216467 JTKDHNKYUPVADI-SNVBAGLBSA-N 193.246 1.764 0 30 ADAC in-vitro CC[C@@]1(C(N)=O)Cc2ccccc2O1 34527591 UFJXRIWQJZLCGT-NSHDSACASA-N 191.230 1.256 0 30 ADAC COC(=O)[C@H]1C=CCCC1 34598949 LKVHTVRTQUBZDN-ZETCQYMHSA-N 140.182 1.516 0 30 ADAC Cc1[nH]c(=O)c(C)nc1Cl 36404179 ACZITTVDRXKCMC-UHFFFAOYSA-N 158.588 1.040 0 30 ADAC CO[C@H](C(=O)O)C(C)(C)C 38540699 URUCVJOSXWZMGA-RXMQYKEDSA-N 146.186 1.132 0 30 ADAC Fc1ccc2c(c1)cc1n2CCNC1 39115393 BQWBLSAUVGNJOQ-UHFFFAOYSA-N 190.221 1.884 0 30 ADAC OCC1=CCC[C@H](c2cnc[nH]2)C1 39132979 MBNZTWGBJDFZPF-VIFPVBQESA-N 178.235 1.596 0 30 ADAC c1ccc2c(c1)cnn2[C@@H]1CCNC1 51783778 QOPKGPZIDCLFFF-SNVBAGLBSA-N 187.246 1.571 0 30 ADAC in-vitro Cc1cc(C)n2cnc(C(=O)O)c2n1 78447108 AVVKBXUTEVATBJ-UHFFFAOYSA-N 191.190 1.044 0 30 ADAC CC(C)(C)OC(=O)c1cncc(O)c1 82671087 UKXVCIVPYACUOT-UHFFFAOYSA-N 195.218 1.743 0 30 ADAC [CH2]c1ccccc1 100116646 SLRMQYXOBQWXCR-UHFFFAOYSA-N 91.133 1.869 0 30 ADAC CC(F)(F)c1csc(C(=O)O)n1 214707803 HYTJOJSWCWRTCJ-UHFFFAOYSA-N 193.174 1.953 0 30 ADAC CC1(C)[C@H]2CC[C@@]1(C(=O)O)[C@@H](N)C2 226854631 ZZQGOSZYVHONLV-BYULHYEWSA-N 183.251 1.225 0 30 ADAC Cn1cnnc1CCc1ccccc1 228238252 KWHHWXYDCUKJAA-UHFFFAOYSA-N 187.246 1.600 0 30 ADAC CCO[C@H](C)OCCC/C=C/CO 5861133 AVODNDZHWMDWPN-RWCYGVJQSA-N 188.267 1.714 0 30 ADAC CC1(C)O[C@]12CCCCC2=O 32177869 KHMIGEOLXGGVMM-VIFPVBQESA-N 154.209 1.677 0 30 ADAC C[C@@H]1CCCCC[C@H]1N 34370414 UHTCTILWSRQCBQ-HTQZYQBOSA-N 127.231 1.914 0 30 ADAC in-vitro NS(=O)(=O)c1ccc2occc2c1 34751461 ITOAGDKJWLAULZ-UHFFFAOYSA-N 197.215 1.080 0 30 ADAC O=C1CCO[C@H]2CCCC[C@@H]12 38643039 OEUIHCUJHMNEON-CBAPKCEASA-N 154.209 1.535 0 30 ADAC O=C1c2cc(=O)cccc2-c2occc21 39112646 QKAVMZMDVVNWIE-UHFFFAOYSA-N 198.177 1.851 0 30 ADAC CNC[C@H](C)c1nccs1 41167299 QOUYVAVHXIFTNL-LURJTMIESA-N 156.254 1.466 0 30 ADAC in-vitro NOCc1cnn(-c2ccccc2)c1 86335379 JEPZMBGDUXMTND-UHFFFAOYSA-N 189.218 1.263 0 30 ADAC Nc1nccc(C(=O)O)c1Cl 95773577 RJEDZLTXVLAFRF-UHFFFAOYSA-N 172.571 1.015 0 30 ADAC C1=Cc2nc3ccccc3n2CO1 95931159 SFTJBTZDORSFFO-UHFFFAOYSA-N 172.187 1.995 0 30 ADAC C=Cc1ncccc1F 145426100 OYCDNJIQKNTDFR-UHFFFAOYSA-N 123.130 1.864 0 30 ADAC C[C@]12CN(Cc3ccccc3)C[C@H]1N2 256004602 UMHJOLRQIBNFSJ-NEPJUHHUSA-N 188.274 1.233 0 30 ADAC C[C@@H]1CNC[C@@H](C(=O)OC(C)(C)C)C1 299805404 MPKJLVGZCOSWED-IUCAKERBSA-N 199.294 1.574 0 30 ADAC CC1(CC(F)(F)F)CNC1 299805434 NZNKFXZQISDNJX-UHFFFAOYSA-N 153.147 1.548 0 30 ADAC CN(C)C(=O)Sc1cnn(C)c1 675050893 YUXDBQIYWQFSPT-UHFFFAOYSA-N 185.252 1.194 0 30 ADAC CNC1=NC(C)(C)C[C@H](C)O1 3603471 TTZXDWROXUTTDX-LURJTMIESA-N 156.229 1.149 0 30 ADAC CC[C@@H](C)[C@H](C)NCCO 20596867 SZSJPMCSJJSSQL-SFYZADRCSA-N 145.246 1.003 0 30 ADAC CNC[C@H]1CCc2ccccc21 34373687 UYOFJPBVHUOLKL-SNVBAGLBSA-N 161.248 1.936 0 30 ADAC C=Cc1ccnc(C(=O)OC)c1 39058347 ZLLWXDABMGWRTP-UHFFFAOYSA-N 163.176 1.511 0 30 ADAC CC(=O)C1CC(=N)C1 39067102 IZDLQERGFYNKQU-UHFFFAOYSA-N 111.144 1.005 0 30 ADAC C1=CCN(C2CC2)CC1 39073692 KQYMFAQTZNPPGW-UHFFFAOYSA-N 123.199 1.411 0 30 ADAC CCC(=O)c1cnc(N)s1 39134843 UNUBBIGYXDAEDF-UHFFFAOYSA-N 156.210 1.318 0 30 ADAC CCCC[C@H](O)C1CCNCC1 41168487 GGGYQMSOYFIHLB-JTQLQIEISA-N 171.284 1.537 0 30 ADAC CC(C)(C)Oc1cccc(CN)n1 51527134 UHBJAIFMVXOVQT-UHFFFAOYSA-N 180.251 1.718 0 30 ADAC in-vitro NCCOc1cccc(F)c1F 62611917 JACRJZWMGNYVBO-UHFFFAOYSA-N 173.162 1.302 0 30 ADAC CCSC1(CN)CC1 83484427 CUMYFCXUUNUNNB-UHFFFAOYSA-N 131.244 1.231 0 30 ADAC OC[C@@H]1C[C@H]1C(F)(F)F 95629978 YZAYHNYHJCPNAR-IUYQGCFVSA-N 140.104 1.177 0 30 ADAC in-vitro Cc1ncc2c(c1N)COC2 95924629 OKNOBVWPUCQTMB-UHFFFAOYSA-N 150.181 1.002 0 30 ADAC CC1(C)CCC[C@H](CC(=O)O)O1 238214669 ABAWSZAUGYRCFD-SSDOTTSWSA-N 172.224 1.809 0 30 ADAC COc1ccn2cc(O)nc2c1 258450240 FVXASIOUCRYSTQ-UHFFFAOYSA-N 164.164 1.049 0 30 ADAC C[C@H]1CN[C@H](C)C(C)(C)O1 307376611 WCONOGJLGNIZNP-NKWVEPMBSA-N 143.230 1.162 0 30 ADAC CC[C@@H](CO)CC(F)F 328579342 BRWNJABKAKAWGU-RXMQYKEDSA-N 138.157 1.660 0 30 ADAC CN(C)C=CC(=O)c1nccs1 12340080 GZSQWEHWKBBIEM-UHFFFAOYSA-N 182.248 1.401 0 30 ADAC CO[C@@H]1C[C@H]2C[C@@H]1CC2=O 20771433 JJAZPXZSNVRJPC-ATRFCDNQSA-N 140.182 1.000 0 30 ADAC Cc1nccc2c1O[C@@H](C)C2 32189965 HYGDMNXVKZTRNN-LURJTMIESA-N 149.193 1.713 0 30 ADAC CC(=O)NC1=CCOc2ccccc21 34534417 BRMCPHFLFPRQPB-UHFFFAOYSA-N 189.214 1.556 0 30 ADAC O=C(O)[C@H]1CCc2cc(O)ccc2O1 34546027 OEPFJOJFTVSOOI-SECBINFHSA-N 194.186 1.170 0 30 ADAC OC[C@H](F)C1CCCCC1 36455737 COHAYBDUSGUGIO-QMMMGPOBSA-N 146.205 1.897 0 30 ADAC CCOC(=O)[C@@H](O)c1ccccc1C 38866273 AVEHFDPFEUTTSP-JTQLQIEISA-N 194.230 1.592 0 30 ADAC CNc1ccc(OC)cc1F 39088620 VGQWAHHRMXIKSC-UHFFFAOYSA-N 155.172 1.876 0 30 ADAC O[C@@H]1CC=CCCCC1 39332443 PKZBRYXOYZUZIR-MRVPVSSYSA-N 126.199 1.868 0 30 ADAC Nc1nnc([C@@H]2CCCCO2)s1 50964111 VQNNABFORVKTGR-YFKPBYRVSA-N 185.252 1.362 0 30 ADAC Cc1ccc(CCN)cc1O 75539165 YZOHASNADXGFBA-UHFFFAOYSA-N 151.209 1.202 0 30 ADAC Brc1cn2ncccc2n1 82384702 HTIJVQJTGLWNLZ-UHFFFAOYSA-N 198.023 1.492 0 30 ADAC Cn1nccc1C(C)(F)F 146648825 XZLRKDXGFXJZEE-UHFFFAOYSA-N 146.140 1.532 0 30 ADAC O=[PH2][C@@H](O)c1ccccc1 150645099 FZFMLCXMZPZMAD-SSDOTTSWSA-N 156.121 1.434 0 30 ADAC C[Si](C)(C)c1cccc(C=O)c1O 196045321 DQBGYBLKBKKGOK-UHFFFAOYSA-N 194.306 1.750 0 30 ADAC CC/C=C\[C@H]1CCCN1 212073692 LICBEBNJBCDRCR-NHLYECAPSA-N 125.215 1.705 0 30 ADAC C[C@@H]([C@@H](F)C(=O)O)C(F)(F)F 575471658 KNYZBANUFNXXRD-STHAYSLISA-N 174.093 1.608 0 30 ADAC CCC[C@@H]1CC[C@@H](O)[C@H](OC)C1 5839693 FLNSLKJOWVMPEE-OPRDCNLKSA-N 172.268 1.963 0 30 ADAC N[C@H](c1cccnc1)c1ccccn1 37761804 KBNVPYXMRGBMBD-LLVKDONJSA-N 185.230 1.525 0 30 ADAC C[C@H]1Cn2cccc2C=N1 39078118 PFBGOFZLEOKXSV-ZETCQYMHSA-N 134.182 1.309 0 30 ADAC COc1cc2c(cn1)CCN2 39319115 QSNMCLKISUKAHU-UHFFFAOYSA-N 150.181 1.058 0 30 ADAC COc1cc(N(C)C)ccc1C(=O)O 44199047 IKQMYHQYUPTFKW-UHFFFAOYSA-N 195.218 1.459 0 30 ADAC C[C@](O)(CCN)C1CCCCC1 74310355 RLXPHHPHRJZEMO-JTQLQIEISA-N 171.284 1.667 0 30 ADAC CNc1ncc(Cl)s1 78730917 AURZOMYJKGRSBC-UHFFFAOYSA-N 148.618 1.838 0 30 ADAC in-vitro O=C(O)[C@H]1CCCC12CC2 82410318 SXYOMNVKWOZAOA-ZCFIWIBFSA-N 140.182 1.651 0 30 ADAC in-vitro C[C@@](O)(CN)CC1CCCCC1 97209897 KVTOTCLLUJNLTG-JTQLQIEISA-N 171.284 1.667 0 30 ADAC CCOC(=O)[C@H](C)c1ncccc1F 98210209 NHJAGSGKFHHLKU-SSDOTTSWSA-N 197.209 1.887 0 30 ADAC in-vitro CCOC(=O)C1=C(C)NC=C[C@H]1C 100045550 UNUQCUIGUVIOIK-SSDOTTSWSA-N 181.235 1.577 0 30 ADAC CN[C@@H]1Cc2cccc(OC)c2C1 107165650 UDFBRHKNGZSJOC-SECBINFHSA-N 177.247 1.382 0 30 ADAC FCc1ccc(F)nc1 114556754 YRKOJRNUMAAGGE-UHFFFAOYSA-N 129.109 1.690 0 30 ADAC O=c1[nH]nc(Cl)c2c1CCCC2 115667194 FELMGSLVMGWMRN-UHFFFAOYSA-N 184.626 1.302 0 30 ADAC CC(C)n1ncc(F)c1C(=O)O 116158044 JQISSORYGWTWPH-UHFFFAOYSA-N 172.159 1.301 0 30 ADAC CC[C@H](N)[C@@H]1C[C@H]1C 122573627 LJEXECLDZCJGIE-QYNIQEEDSA-N 113.204 1.380 0 30 ADAC O=C(O)c1ccc2c(c1)CN=CN2 217833762 MDBXEWUXEQNKST-UHFFFAOYSA-N 176.175 1.339 0 30 ADAC Cc1cnc(F)cc1CO 238526600 GTJYEKURZBGBDS-UHFFFAOYSA-N 141.145 1.021 0 30 ADAC Cc1ncc([C@@H](C)N)s1 11760645 KFBMUDZSWMAOGG-SCSAIBSYSA-N 142.227 1.471 0 30 ADAC CC(C)C[C@@](C)(N)CC(=O)O 17412139 OZCCZFOWWISWTD-MRVPVSSYSA-N 159.229 1.225 0 30 ADAC O=C(O)[C@H]1C=Cc2cccn21 39066012 QVGOOPZCMXRRJS-SSDOTTSWSA-N 149.149 1.141 0 30 ADAC CCCc1nc(C(=O)OCC)c(N)[nH]1 39084457 ZFYZXVPRXLUXSG-UHFFFAOYSA-N 197.238 1.121 0 30 ADAC C1COC2(CCNCC2)SC1 39325866 WEGQEUOPTLACAE-UHFFFAOYSA-N 173.281 1.220 0 30 ADAC COc1ccccc1[C@@H]1CNC(=O)O1 41206136 MZYVURYFZMKVED-VIFPVBQESA-N 193.202 1.476 0 30 ADAC Cc1cn(-c2cccnc2)nc1N 69760410 KSDBTFDXGJIKHK-UHFFFAOYSA-N 174.207 1.158 0 30 ADAC in-vitro OCCCc1cncc(F)c1 70651962 BHXMDRHCPQRRBF-UHFFFAOYSA-N 155.172 1.146 0 30 ADAC Cn1c(CN)cc2cnccc21 82405026 NVVGURLKVJIIQM-UHFFFAOYSA-N 161.208 1.032 0 30 ADAC O=C(O)C12CCC1CC2 84325765 HUAGBTZSWQQUDJ-UHFFFAOYSA-N 126.155 1.261 0 30 ADAC O=Cc1cc(Br)sn1 139835771 GTQWAISLQTUWRL-UHFFFAOYSA-N 192.037 1.718 0 30 ADAC C1CO[C@H](C[C@@H]2CCNC2)C1 149519918 YSZRAPPHXBXUTL-IUCAKERBSA-N 155.241 1.165 0 30 ADAC O=C(O)c1ccc(C2CNC2)cc1 223039382 YWBATECNRHKLET-UHFFFAOYSA-N 177.203 1.072 0 30 ADAC Nc1ccc(-c2ncno2)cc1Cl 227319699 WCYYDZNGEDCTPB-UHFFFAOYSA-N 195.609 1.972 0 30 ADAC CC(C)[C@H](N)C1(CO)CCC1 238855830 SWHGGGURSFRRNJ-QMMMGPOBSA-N 157.257 1.132 0 30 ADAC in-vitro NNc1cc(Cl)nc2ncccc12 616582100 CKBSHWDTUUOFHA-UHFFFAOYSA-N 194.625 1.569 0 30 ADAC CSc1ncc2nccnc2n1 343378 LNTLWEUAGAFRJR-UHFFFAOYSA-N 178.220 1.142 0 30 ADAC CC(C)[C@H](C)NC1CCOCC1 36304595 QZHZHYZTGJKRAP-VIFPVBQESA-N 171.284 1.800 0 30 ADAC OC[C@H]1CCC2(CCCCC2)O1 36466485 NXROIUACPSTQQX-SECBINFHSA-N 170.252 1.861 0 30 ADAC COc1ccc2c(c1)[C@@H](N)CCN2 68575602 LLBCBFNOFUVCAU-VIFPVBQESA-N 178.235 1.511 0 30 ADAC in-vitro NC[C@@H]1CCCC12CCOCC2 107404956 QEEFIGIZWVYBHU-VIFPVBQESA-N 169.268 1.542 0 30 ADAC NCCc1nc(Cl)sc1Cl 213993157 FFBVNMJRCSIAJE-UHFFFAOYSA-N 197.090 1.951 0 30 ADAC COC1CC(C(C)=O)C1 223795678 AWUNMVJFCFYSBK-UHFFFAOYSA-N 128.171 1.000 0 30 ADAC Nc1nc(Cl)nc2scnc12 224406936 NBKIKJCJEHROHS-UHFFFAOYSA-N 186.627 1.322 0 30 ADAC C=CC(=O)Nc1ccc(O)cc1 2009650 POVITWJTUUJBNK-UHFFFAOYSA-N 163.176 1.517 0 30 ADAC CC(=NO)[C@@H]1C[C@H](CC(=O)O)C1(C)C 3954375 INCRTJCZZQLOSX-SFYZADRCSA-N 199.250 1.974 0 30 ADAC CCc1[nH]c(C(=O)OC)cc1C 34448886 SJSOCCHZOCIUQS-UHFFFAOYSA-N 167.208 1.672 0 30 ADAC CSC[C@H](N)Cc1cccs1 54495228 PCOUIANQSHKAPU-SSDOTTSWSA-N 187.333 1.981 0 30 ADAC CC(C)(C(=O)O)c1ccsn1 74310481 BMQFZUBFEALRJE-UHFFFAOYSA-N 171.221 1.505 0 30 ADAC C[C@@H]1CC[C@@H](N[C@H](C)CO)C1 135073580 DDJPNQYHUGFNRV-IWSPIJDZSA-N 157.257 1.145 0 30 ADAC O=C(O)[C@H]1C[C@H]1OCc1ccccc1 238628320 RIAXPUGLCKTZFG-VHSXEESVSA-N 192.214 1.676 0 30 ADAC Cc1cc(C(C)C)cnn1 34447630 KLVLMZHNIICRKS-UHFFFAOYSA-N 136.198 1.908 0 30 ADAC C[C@H]1CN(c2ccc(F)cn2)CCN1 52783555 LLWNNOFESZDJJZ-QMMMGPOBSA-N 195.241 1.019 0 30 ADAC Cn1nccc1[C@H]1CCC(=O)C1 70738508 CHLJFPQWWZRSPD-ZETCQYMHSA-N 164.208 1.257 0 30 ADAC Cc1ccc2c(c1)CNCCO2 78782373 MRDQIPDNKOQMDJ-UHFFFAOYSA-N 163.220 1.477 0 30 ADAC in-vitro C/C(O)=C/N1CCCC1 100098560 RZVBKOFFPZGFLL-SREVYHEPSA-N 127.187 1.502 0 30 ADAC CO[S@](=O)C(C)(C)C 139987170 UDOZDJCVDZEJAT-MRVPVSSYSA-N 136.216 1.095 0 30 ADAC in-vitro OCC[C@H]1CCCS1 196338819 VTGRRYHKOLPZPO-ZCFIWIBFSA-N 132.228 1.264 0 30 ADAC CC1(C)CN(C(N)=O)[C@@H]2CCC[C@@H]21 306763344 FXXSAOTUPBUXGE-JGVFFNPUSA-N 182.267 1.576 0 30 ADAC CCOC(=O)C=Cc1cccnc1 2265224226 PIEQSBWGIODYPE-UHFFFAOYSA-N 177.203 1.658 0 30 ADAC CC(=O)c1coc2ccccc2c1=O 110678 ISAMPIWZEOEJHQ-UHFFFAOYSA-N 188.182 1.996 0 30 ADAC N=C(N)CCCCCCCC(=N)N 2000215 VXVSKFUJWKPOTA-UHFFFAOYSA-N 184.287 1.589 0 30 ADAC C[C@H]1CCCC[C@@H]1NCCO 20052905 IWNHWTZZFLTMPV-IUCAKERBSA-N 157.257 1.147 0 30 ADAC CN1CCC[C@@H](c2ccc[n+]([O-])c2)O1 32212666 ZCOHEDXFTUNXCB-JTQLQIEISA-N 194.234 1.018 0 30 ADAC Cc1c[nH]c2c(=O)c(O)cccc12 39116273 TUZNWBLANTXYLG-UHFFFAOYSA-N 175.187 1.542 0 30 ADAC FC1(F)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1(F)F 39325875 OBMJVYQRSVXUKM-GUCUJZIJSA-N 194.127 1.840 0 30 ADAC Cc1cccc([C@H]2CNC(=O)O2)c1 41199737 LMHZGACSBRCTMO-SECBINFHSA-N 177.203 1.776 0 30 ADAC CCO[C@@H]1CCNC[C@@H]1C 70046405 XXSOISDKFTYTJR-JGVFFNPUSA-N 143.230 1.021 0 30 ADAC in-vitro Cc1nn(C)c2ccc(C=O)cc12 76600282 XFZBEPVROHTTLY-UHFFFAOYSA-N 174.203 1.694 0 30 ADAC N=C(N)[C@@H]1CCOc2ccccc21 82002546 FBAXQQAIEXHLEJ-MRVPVSSYSA-N 176.219 1.489 0 30 ADAC COc1ccnc2c1CCC[C@H]2N 95221015 RAAFWHDPWRQKAW-MRVPVSSYSA-N 178.235 1.426 0 30 ADAC Cc1nc2cc(NC=O)c(F)cc2[nH]1 95924603 MRINYJWBZBUNGE-UHFFFAOYSA-N 193.181 1.579 0 30 ADAC O=C(O)[C@H](F)C(F)(F)C(F)(F)F 138512319 YOCXVTUVGZFVTK-SFOWXEAESA-N 196.046 1.607 0 30 ADAC O=C(O)c1cnc2cc(F)ccc2n1 145087965 SNGVGGGGVMZBDH-UHFFFAOYSA-N 192.149 1.467 0 30 ADAC COC(=O)c1ccc2c(c1)C[C@H](C)N2 214713973 HYZHNGYHNZKLBW-ZETCQYMHSA-N 191.230 1.830 0 30 ADAC CC[C@H]1C[C@@H](C(=O)OC#N)CCO1 231145923 XWNBCNADEDERIC-YUMQZZPRSA-N 183.207 1.216 0 30 ADAC COC(C)(OC)c1ccccn1 238332265 IKNMJLGGVYFBFL-UHFFFAOYSA-N 167.208 1.547 0 30 ADAC NNCCc1csc(Cl)c1 307148015 PPJLQPWEQDICTK-UHFFFAOYSA-N 176.672 1.407 0 30 ADAC C[C@@H]1CCC[C@H](CCN(C)C)N1 307335167 CFQFKQJQJSLRMN-NXEZZACHSA-N 170.300 1.469 0 30 ADAC C[C@@H]([C@H](F)C(=O)O)C(F)(F)F 575471656 KNYZBANUFNXXRD-HRFVKAFMSA-N 174.093 1.608 0 30 ADAC CCOC(=O)COc1ccc(C)cn1 15042056 UKQQVZUTBKADKJ-UHFFFAOYSA-N 195.218 1.332 0 30 ADAC Cc1ccc2ocnc2n1 18551834 DJRNYIVWJPATBR-UHFFFAOYSA-N 134.138 1.531 0 30 ADAC Nc1ccccc1N1CCCCC1=O 19415899 QDVSRWSFNKRYCC-UHFFFAOYSA-N 190.246 1.786 0 30 ADAC Cc1cc(N)nn1-c1cccc(F)c1 54404749 GJSGYDDOYGQOFM-UHFFFAOYSA-N 191.209 1.902 0 30 ADAC in-vitro Nc1nnc(C(F)(F)F)cc1Cl 115053774 ZYXIWSKXWCDGFG-UHFFFAOYSA-N 197.547 1.731 0 30 ADAC CC(C)c1cnc(CO)o1 224295786 YXYXTHFCLKIRBF-UHFFFAOYSA-N 141.170 1.290 0 30 ADAC COC[C@@H](CC(C)C)C(C)=O 238371985 IMQSFQFQLRIGIT-SECBINFHSA-N 158.241 1.884 0 30 ADAC OC[C@@H]1CC[C@H]2COCC[C@H]2C1 306697247 YYSSIFYEVGGSSO-UTLUCORTSA-N 170.252 1.432 0 30 ADAC CCCC[C@H]1C[C@H](O)C1 307168546 VMTPHYCPCPPKLS-ZKCHVHJHSA-N 128.215 1.948 0 30 ADAC CCCOP(=O)(O)OCCC 1995147 QVKQJEWZVQFGIY-UHFFFAOYSA-N 182.156 1.940 0 30 ADAC NCc1ccc(Cl)o1 4205245 SGAVYGQUYIXUJV-UHFFFAOYSA-N 131.562 1.392 0 30 ADAC in-vitro CCCCN(C)C[C@H](C)N 39067645 KKYAVQDTPDXVOL-QMMMGPOBSA-N 144.262 1.066 0 30 ADAC in-vitro Cc1ccsc1[C@H]1CNCCN1 39114360 VXSMJXADKHGTPC-MRVPVSSYSA-N 182.292 1.290 0 30 ADAC O[C@H]1CC=CCCCC1 39332444 PKZBRYXOYZUZIR-QMMMGPOBSA-N 126.199 1.868 0 30 ADAC CNCc1cnccc1C 82836900 XLIXVGXDWAONAR-UHFFFAOYSA-N 136.198 1.109 0 30 ADAC in-vitro c1csc([C@@H]2CSCCN2)n1 84347326 HPKMLARIOKMSDQ-LURJTMIESA-N 186.305 1.521 0 30 ADAC in-vitro N[C@H]1CCC[C@H](CCCC(=O)O)C1 238572028 HZKRURWKFZCHEA-BDAKNGLRSA-N 185.267 1.759 0 30 ADAC OCC1([C@@H]2CCCCO2)CC1 686641486 ZQNHRVZDLHFXEA-QMMMGPOBSA-N 156.225 1.328 0 30 ADAC CC[C@H](C)OC[C@H](C)O 2003403 KJOVIRMWPFJSTR-BQBZGAKWSA-N 132.203 1.182 0 30 ADAC CS(C)=NC(=O)OC(C)(C)C 32302397 XGKISZIBOYHNLA-UHFFFAOYSA-N 177.269 1.983 0 30 ADAC CC(C)C(=O)C[C@H]1CCCO1 37464085 YCMDQIOSDZRHLZ-MRVPVSSYSA-N 156.225 1.781 0 30 ADAC CC(C)=C(C)CO 39262986 CKWZHPCVVYXYEZ-UHFFFAOYSA-N 100.161 1.335 0 30 ADAC in-vitro COc1ccc2c(c1)N(C)CCO2 62520059 NEISNWKURCQMEE-UHFFFAOYSA-N 179.219 1.524 0 30 ADAC Cc1ccncc1[C@@H]1CCNC1 82850568 WMZPAJFGBAJRSE-SECBINFHSA-N 162.236 1.467 0 30 ADAC in-vitro C1CCn2c(nnc2[C@@H]2CCCN2)C1 83278523 SRNJTVMJFGYBPH-QMMMGPOBSA-N 192.266 1.039 0 30 ADAC CN1CCN(C)c2cc(N)ccc2C1 90225745 LIDJRDIFECEBQM-UHFFFAOYSA-N 191.278 1.150 0 30 ADAC in-vitro COc1cccc2c1C1(CC1)CNC2 91366439 KMOLTPRQFDWBSO-UHFFFAOYSA-N 189.258 1.830 0 30 ADAC CC1(C)O[C@H](C(=O)O)C(C)(C)O1 117837726 DJEUAAXKJCIEQT-RXMQYKEDSA-N 174.196 1.001 0 30 ADAC O=C1CC[C@H]2CCC[C@H]1O2 140702315 FGSALDZIFPWDJK-HTRCEHHLSA-N 140.182 1.287 0 30 ADAC FC(F)(F)C(F)(F)[C@@H]1CO1 150244397 VQWGFENTQFTYAN-REOHCLBHSA-N 162.057 1.583 0 30 ADAC Brc1ccn(C2CC2)n1 213272222 QCSFJLMFVZULRO-UHFFFAOYSA-N 187.040 1.981 0 30 ADAC O=C1CC[C@@H](c2ccncc2)N1 238601921 AAJFNBLOMCXHBX-QMMMGPOBSA-N 162.192 1.033 0 30 ADAC COc1cccc2c1COC2 306609947 ZNMNOKHVTAGASD-UHFFFAOYSA-N 150.177 1.725 0 30 ADAC C[S@@](=O)Cc1ccc(F)cc1F 2265351427 JVYRCWCMQCUYRQ-GFCCVEGCSA-N 190.214 1.843 0 30 ADAC O=C(O)C[C@@H]1OCc2ncccc21 2265384973 MBSCZLRLUZZERH-QMMMGPOBSA-N 179.175 1.128 0 30 ADAC COc1ccc(C(=O)[C@@H](C)O)cc1 13534460 GTROJNGJJKJMDO-SSDOTTSWSA-N 180.203 1.259 0 30 ADAC Cc1ccc(C)c2c(C=O)n[nH]c12 14985894 AXNSIRJXHHTZIQ-UHFFFAOYSA-N 174.203 1.992 0 30 ADAC in-vitro NOCCOc1ccc(F)cc1 19727752 YGHITBIINJCZHQ-UHFFFAOYSA-N 171.171 1.095 0 30 ADAC C[C@H]1N=C(Cc2ccccc2)NO1 34413724 XOVDKWYUYAJVRS-QMMMGPOBSA-N 176.219 1.508 0 30 ADAC in-vitro COC(=O)c1ccc(SC)c(N)c1 39084471 GOCQPCDODCQSPQ-UHFFFAOYSA-N 197.259 1.777 0 30 ADAC COC(=O)N1C=CC=CCC1 39087811 JFWXHGZGXGPLCR-UHFFFAOYSA-N 153.181 1.528 0 30 ADAC O=C1c2ccccc2CC[C@@H]1CO 39111348 FHHRUGXTFGAUGE-SECBINFHSA-N 176.215 1.424 0 30 ADAC COc1ccc([C@@]2(C)CCNC2)cc1 51955186 VAQTZXOJDJXERC-LBPRGKRZSA-N 191.274 1.946 0 30 ADAC C[C@@]1(c2ccc(F)cc2F)C[C@H]1N 52126187 DUIBNGGNQUACCM-ZJUUUORDSA-N 183.201 1.954 0 30 ADAC in-vitro CCNCc1cc(C2CC2)on1 58510172 DHRNDCMPIIRDSO-UHFFFAOYSA-N 166.224 1.662 0 30 ADAC O=C(O)[C@@H]1CC[C@H]1C(F)(F)F 71613607 SDOPWTZUKAGTRM-QWWZWVQMSA-N 168.114 1.660 0 30 ADAC N[C@]1(Cc2ccccc2)CCOC1 83186630 AWLHFVHCXBABAA-NSHDSACASA-N 177.247 1.347 0 30 ADAC C[C@H](O)[C@H]1CC[C@@H](C)C1 83791240 ZSKPGBOVKGYPJW-CSMHCCOUSA-N 128.215 1.803 0 30 ADAC CC(C)(N)[C@H]1CCCCO1 84303579 DHTOWFGYIUTPJG-SSDOTTSWSA-N 143.230 1.293 0 30 ADAC in-vitro N=C(N)C1CCC(F)(F)CC1 107265910 LXDHYJRASRJPSY-UHFFFAOYSA-N 162.183 1.748 0 30 ADAC C[C@H](N)c1cnc(Cl)s1 204834376 HTYCVTSICUIIBN-VKHMYHEASA-N 162.645 1.816 0 30 ADAC CS[C@H]1C[C@H](C(=O)O)C1 716267637 MSMUSHKIOZLLGD-URHBZAFASA-N 146.211 1.213 0 30 ADAC CO[C@@]12CCC[C@@](N)(CC1)C2 2265385083 XEFGSODLCONIOI-BDAKNGLRSA-N 155.241 1.437 0 30 ADAC Cc1cc(N)ccc1C[C@H](C)N 5160087 KDOZUWUXDPNQMH-QMMMGPOBSA-N 164.252 1.467 0 30 ADAC CC[C@H]1CCCN1C 32228816 IDQXZLKEWHBPCA-ZETCQYMHSA-N 113.204 1.491 0 30 ADAC CNc1c(N)cccc1Cl 34939564 VDDRAMKPNRSSMG-UHFFFAOYSA-N 156.616 1.964 0 30 ADAC in-vitro CCCc1[nH]nc(C)c1C(=O)O 36903559 DSXQQRLYLWEEOT-UHFFFAOYSA-N 168.196 1.369 0 30 ADAC COC(=O)[C@@H]1C=CSC1 39087538 NOPJWZHKRKPPCY-RXMQYKEDSA-N 144.195 1.036 0 30 ADAC O=c1ccnc(-c2ccoc2)[nH]1 44117093 TYIGXXPCJXTGLX-UHFFFAOYSA-N 162.148 1.030 0 30 ADAC Cn1nccc1[C@H]1CCCC(=O)C1 70737910 XVWKRIWRPGKOIL-QMMMGPOBSA-N 178.235 1.647 0 30 ADAC in-vitro CC1([C@@]2(C)C[C@@H]2CO)CC1 88158407 YOOFKXBZIMIVHO-APPZFPTMSA-N 140.226 1.805 0 30 ADAC Cc1nnc(Cl)c(C(=O)O)c1C 306477085 ZYYMZKOJCPTLBV-UHFFFAOYSA-N 186.598 1.445 0 30 ADAC CCC(O)(Cl)Cl 2032046 XEPXTKKIWBPAEG-UHFFFAOYSA-N 128.986 1.520 0 30 ADAC CCCCCC[C@H]1OC[C@H](CO)O1 2039297 TYRXGKKCQUIWGI-UWVGGRQHSA-N 188.267 1.691 0 30 ADAC endogenous,in-man CCOC(=O)n1cccc1C(N)=S 33605959 ZLXMVEDAFOUTEA-UHFFFAOYSA-N 198.247 1.127 0 30 ADAC Cc1ccc(N2CCC[C@@H]2CN)cc1 33893003 DTBPBACTPMYTTQ-GFCCVEGCSA-N 190.290 1.923 0 30 ADAC CC(C)(C)OC(=O)n1cnc(CO)c1 35962482 BQPGKWMFPIWAGE-UHFFFAOYSA-N 198.222 1.159 0 30 ADAC c1cnc2nnsc2c1 39051121 GNXPUXGOQIHJLJ-UHFFFAOYSA-N 137.167 1.086 0 30 ADAC N=CN(O)c1ccccc1F 39088578 AMQVYPROKCFRCQ-UHFFFAOYSA-N 154.144 1.628 0 30 ADAC CCOc1cc(=S)nc[nH]1 39122427 AXTONTPHJRCGAW-UHFFFAOYSA-N 156.210 1.538 0 30 ADAC c1ccc([C@H]2CCOCCN2)cc1 82869744 KNDDKASDDMIEGY-LLVKDONJSA-N 177.247 1.738 0 30 ADAC CC[C@@H](C)c1cncc(OC)n1 104367827 CRSGGIZVNCNYRT-SSDOTTSWSA-N 166.224 1.999 0 30 ADAC NOCCCCCCCCCON 231456448 GUFADEVUEQECSC-UHFFFAOYSA-N 190.287 1.498 0 30 ADAC COC(=O)Cc1nccc(Cl)c1C 238401543 XFWBEHKXQMICTN-UHFFFAOYSA-N 199.637 1.759 0 30 ADAC Cc1c(C(F)(F)F)n[nH]c1CN 642885429 JOVWGWAWDDNLOJ-UHFFFAOYSA-N 179.145 1.196 0 30 ADAC CP(C)(=O)C1(O)CCOCC1 2265385280 AZQDBDIFEQMRPI-UHFFFAOYSA-N 178.168 1.108 0 30 ADAC CC(=O)Cc1ccc(NC(C)=O)cc1 2579269 OGUNIWZCURZHQF-UHFFFAOYSA-N 191.230 1.777 0 30 ADAC in-vitro O[C@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 5185435 FKZJBAXKHJIQDU-SPFKKGSWSA-N 152.237 1.803 0 30 ADAC C=CC(=O)O[C@H](C)CCC 5838002 RNGPDYJPLDLVJI-SSDOTTSWSA-N 142.198 1.904 0 30 ADAC O=C(O)CC/C=C/Br 32302422 HRLPFOBWURFZAS-DUXPYHPUSA-N 179.013 1.760 0 30 ADAC CC[C@H](C)C1CNC1 107114358 PFUAJVSUKRVYFD-LURJTMIESA-N 113.204 1.252 0 30 ADAC O=C(O)Cc1ccnn1C1CCC1 107339989 SCTPZNPFJBOPMS-UHFFFAOYSA-N 180.207 1.235 0 30 ADAC NC(=S)[C@H]1Cc2ccccc2O1 128741004 ROSGKELESFMVHN-MRVPVSSYSA-N 179.244 1.276 0 30 ADAC CCOC1(CNC)CCC1 306194799 HDFWFJBXVQFJER-UHFFFAOYSA-N 143.230 1.165 0 30 ADAC Cc1ccc([C@H](O)[C@H](C)N)cc1 2009383 HYFSOKGGCDALKV-WCBMZHEXSA-N 165.236 1.376 0 30 ADAC in-vitro CCNc1ncccc1C(=O)OCC 20550633 PBXVXGBICXSZOE-UHFFFAOYSA-N 194.234 1.690 0 30 ADAC Cc1nc2c(s1)CCC[C@@H]2CN 33874349 MUMCMYYMLIPEGV-SSDOTTSWSA-N 182.292 1.830 0 30 ADAC in-vitro CC(=O)Oc1ccc(O)cc1C(=O)O 33961690 GWHXAZLLZVWMNI-UHFFFAOYSA-N 196.158 1.016 0 30 ADAC CC1=CC[C@@H](CO)C1 34260256 JDLGFUQUOIIUDC-SSDOTTSWSA-N 112.172 1.335 0 30 ADAC CCc1noc(C2CCC(N)CC2)n1 37472106 DXUJGHOMRZXSAQ-UHFFFAOYSA-N 195.266 1.617 0 30 ADAC O=C1CCC[C@]12C=CCS2 38265451 KYPTUWXPZZAKDC-QMMMGPOBSA-N 154.234 1.781 0 30 ADAC Cn1ncc2c1CCCCN2 39133760 QMPOEADZVYPJAQ-UHFFFAOYSA-N 151.213 1.168 0 30 ADAC S=C1CN=CS1 39134758 HCIWYOYBZDMBNJ-UHFFFAOYSA-N 117.198 1.089 0 30 ADAC CC(C)[C@@H](CCCN)[C@@H](C)N 39135562 GRGWIWJTYBPVSJ-RKDXNWHRSA-N 158.289 1.345 0 30 ADAC CCOC(=O)c1ccns1 39325980 ROOWZHIFHRFVAL-UHFFFAOYSA-N 157.194 1.320 0 30 ADAC Cc1cnn([C@H](C)[C@@H](C)N)c1 41053927 FWIFESFSKDUADK-HTQZYQBOSA-N 153.229 1.100 0 30 ADAC CSCCC1OCCO1 44227735 NFOYDGDBUWDFBI-UHFFFAOYSA-N 148.227 1.112 0 30 ADAC CC1(C)CCC(O)(CN)CC1 70623270 IGNIQYQEYLIVJD-UHFFFAOYSA-N 157.257 1.276 0 30 ADAC COC(=O)[C@@]1(O)CCCC(C)(C)C1 70684455 PRQJMHPVLXQYKF-SNVBAGLBSA-N 186.251 1.491 0 30 ADAC CC1(c2ccccc2F)CNC1 71495850 KYEPLZDBDMICJR-UHFFFAOYSA-N 165.211 1.687 0 30 ADAC in-vitro CC/C=C/COC(=O)CC 81948576 TVWTWFOQTIIHEO-AATRIKPKSA-N 142.198 1.906 0 30 ADAC COc1ccc([C@@H](C)NC(N)=O)cc1 82265224 IDUJJJCQJFKSCQ-SSDOTTSWSA-N 194.234 1.425 0 30 ADAC O=C(O)c1cc2c(o1)CCCC2 82326778 IUGDSTMXFRDRLY-UHFFFAOYSA-N 166.176 1.857 0 30 ADAC O=C(O)[C@@H]1C[C@@]23CC[C@H]2C[C@H]13 100215091 FPHBCTKLOFPMCE-SZACMFPPSA-N 152.193 1.507 0 30 ADAC CN(C)C(=O)NC[C@@H]1CCSC1 228559905 XROOUIPEQRZRJJ-ZETCQYMHSA-N 188.296 1.011 0 30 ADAC CC(=O)C[C@H]1CC1(F)F 238128226 TYIMWMQOIZOOAS-YFKPBYRVSA-N 134.125 1.621 0 30 ADAC COc1cnc(C)cc1C=O 238402271 CYRVEVQCEBQGFY-UHFFFAOYSA-N 151.165 1.211 0 30 ADAC N[C@@H]1CC[C@H]2C[C@H]2CC1 616568791 MSEYJZSHQKZRCS-JIGDXULJSA-N 125.215 1.524 0 30 ADAC FC(F)CC1(C2CC2)CNC1 642848474 QFFNJCXVTOUXQO-UHFFFAOYSA-N 161.195 1.641 0 30 ADAC C[C@H]1CCS[C@H]1C(=O)O 950757377 YDOQCFROTSQOJU-CRCLSJGQSA-N 146.211 1.213 0 30 ADAC CC(C)(C)OC(=O)[C@@H]1CCC[C@@H]1N 34076106 TUOXUKFPVXCENT-SFYZADRCSA-N 185.267 1.456 0 30 ADAC CC(=O)[C@@H]1C2C[C@@H]3C1[C@@H]3C2 34127705 SRUPJZPLNFIJOB-FOCFJMSLSA-N 136.194 1.477 0 30 ADAC FC(F)CNCC1CC1 37895147 FJBMSXSYHFZMCC-UHFFFAOYSA-N 135.157 1.251 0 30 ADAC in-vitro CCN(CC)C[C@H]1CCC[C@H]1N 39111862 BZHLKUHXZYWBQH-NXEZZACHSA-N 170.300 1.456 0 30 ADAC O=c1[nH]c2c([nH]1)CCCCCC2 39325798 AFIVNQSXCWSYSH-UHFFFAOYSA-N 166.224 1.362 0 30 ADAC N[C@@H]1CCCN(Cc2nccs2)C1 70585995 UZNOWKCGYLVBQL-MRVPVSSYSA-N 197.307 1.066 0 30 ADAC O=C(O)Cc1ncnc2sccc12 126374776 BXFHHVBESYCCPD-UHFFFAOYSA-N 194.215 1.318 0 30 ADAC Cc1nc(OC(C)C)ncc1CO 134397675 XURLKPKNEJUSQH-UHFFFAOYSA-N 182.223 1.065 0 30 ADAC in-vitro NCc1c(F)ccc2c1OCCO2 213041568 HASIMSDBAGIKGB-UHFFFAOYSA-N 183.182 1.056 0 30 ADAC c1ccc2nc(C3CNC3)cnc2c1 584883966 VKHUHHKQMGJNGB-UHFFFAOYSA-N 185.230 1.317 0 30 ADAC O=C(O)c1cc2c(=O)cc[nH]c2s1 2265383696 RGFQLRFNHKXSTD-UHFFFAOYSA-N 195.199 1.288 0 30 ADAC c1ccc(-c2ncno2)cc1 5516932 SNFAEUZNFIYGNA-UHFFFAOYSA-N 146.149 1.737 0 30 ADAC in-vitro C[C@H](CC(=O)O)CC(C)(C)C(=O)O 6036097 DWFUTNJGNBYHNN-ZCFIWIBFSA-N 188.223 1.598 0 30 ADAC CCC[C@H]1CC=CC(=O)O1 13480227 ZFFLYUGDQAHVSE-ZETCQYMHSA-N 140.182 1.658 0 30 ADAC biogenic,in-vitro CCC(=O)Cc1ccc(O)cc1 13525026 PARHMNZPOUVEIQ-UHFFFAOYSA-N 164.204 1.914 0 30 ADAC CCCO[C@@H]1CCCC[C@H]1N 37025013 GYFVXKCVBQFVPY-RKDXNWHRSA-N 157.257 1.683 0 30 ADAC C1=COCN2C=NC=CC2=C1 39079896 PCFIBNFSAQDLNH-UHFFFAOYSA-N 148.165 1.229 0 30 ADAC CS[C@H]1CCC[C@@](N)(C(=O)O)C1 39083507 OQOQGDBINBFUDN-XPUUQOCRSA-N 189.280 1.074 0 30 ADAC O=C(Nc1ccc(F)nc1)C1(F)CC1 39117291 ZGUXIPGOTZSNON-UHFFFAOYSA-N 198.172 1.661 0 30 ADAC C[C@@H](O)c1nc(C2CC2)no1 82430404 YRGJALLDFFTZIK-SCSAIBSYSA-N 154.169 1.000 0 30 ADAC in-vitro O=C(O)c1ccc(OC2CC2)c(F)n1 95735097 LHMXHXXXQQHAEF-UHFFFAOYSA-N 197.165 1.460 0 30 ADAC CCc1cn2c(n1)CC[C@H]([C@H](C)N)C2 107311834 HAGYRMLANWLWQT-IUCAKERBSA-N 193.294 1.355 0 30 ADAC COC1CC([C@@H](N)c2cccnc2)C1 703442784 JDQZHKAOTVMZFV-ILDUYXDCSA-N 192.262 1.506 0 30 ADAC Cc1nc2ccccc2oc1=O 2036861 PEEMVDRTQBESEN-UHFFFAOYSA-N 161.160 1.496 0 30 ADAC CC(=O)C[C@H]1CCCCO1 34111934 PJAGGQUSOXCAEA-MRVPVSSYSA-N 142.198 1.535 0 30 ADAC COC(=O)N1C=C[C@@H]2C=C[C@H]21 39087635 YTPSITFSNHPMLS-NKWVEPMBSA-N 151.165 1.137 0 30 ADAC c1cnc2sncc2c1 39711850 VTIVYUBSVCXRPI-UHFFFAOYSA-N 136.179 1.691 0 30 ADAC O[C@@H](c1nccs1)C1CC1 45206180 OHNCVUCHEITZAD-ZCFIWIBFSA-N 155.222 1.587 0 30 ADAC Cn1cccc1C[C@H]1CCNC1 77261542 LWYVGDGZKMJIFK-SECBINFHSA-N 164.252 1.177 0 30 ADAC CC(C)[C@H]1C[C@@H]1CO 88158544 VWGGMTJTUQQFDN-RNFRBKRXSA-N 114.188 1.271 0 30 ADAC in-vitro OCc1n[nH]c2c(F)cccc12 89196084 UVBCZFGROXITMC-UHFFFAOYSA-N 166.155 1.194 0 30 ADAC Cc1nn(C)c2sccc12 96308125 UJZNUYYGAXKIIJ-UHFFFAOYSA-N 152.222 1.943 0 30 ADAC CCOc1ccc([C@@H](C)N)nc1 96868736 IKOWGGQZPFBNBC-SSDOTTSWSA-N 166.224 1.500 0 30 ADAC C[C@](CF)(C(=O)O)c1ccccc1 107264086 DBEDTZRRHHUVPD-SNVBAGLBSA-N 182.194 1.998 0 30 ADAC O=C(O)[C@@H]1COCc2ccccc21 148609281 YSEGNWMBIKUZBY-SECBINFHSA-N 178.187 1.385 0 30 ADAC OCCC1CC(F)C1 219142087 RCUJDBMUOIUPDU-UHFFFAOYSA-N 118.151 1.117 0 30 ADAC F[C@@H]1CN[C@@H](C(F)(F)F)C1 219238107 QDDKINDDOJXIML-IUYQGCFVSA-N 157.110 1.249 0 30 ADAC C[C@]1(Br)C[C@@H]1C(=O)O 238453288 NYZUJAVLSSPOKR-WUJLRWPWSA-N 179.013 1.245 0 30 ADAC ON=Cc1ccc(Cl)cn1 394704535 WODRWZMWFZSWQQ-UHFFFAOYSA-N 156.572 1.543 0 30 ADAC CC(=O)c1cc(C(F)F)on1 725343462 IVLCVYNOIRDESI-UHFFFAOYSA-N 161.107 1.815 0 30 ADAC Cc1c[nH]c(=O)c2ccccc12 19865601 QTMDNWRHSMJECC-UHFFFAOYSA-N 159.188 1.837 0 30 ADAC COc1nnc(Br)s1 81649278 AXTQMPBAOSRIHJ-UHFFFAOYSA-N 195.041 1.309 0 30 ADAC in-vitro C1=CC2=NC=NC2=CC1 95922290 WFQQOWDFMDPMQL-UHFFFAOYSA-N 118.139 1.313 0 30 ADAC NOC[C@@H]1C[C@@H]2C=C[C@H]1C2 116918036 CVBHUQGSCNYNAA-CSMHCCOUSA-N 139.198 1.089 0 30 ADAC CCOC(=O)c1ncc(C(F)F)[nH]1 203708797 VDRFBRNSWJWVLK-UHFFFAOYSA-N 190.149 1.524 0 30 ADAC NC[C@@H]1CC[C@H]2C[C@@H]2C1 211627510 BQSDLOIDYJNUGB-CSMHCCOUSA-N 125.215 1.381 0 30 ADAC CC(C)n1ncc(C(=O)O)c1F 238854019 MCWWNHCOEUXJLJ-UHFFFAOYSA-N 172.159 1.301 0 30 ADAC COC(=O)/C=C(\C)c1ccccn1 238854529 OFLPNKBAAYZEND-UHFFFAOYSA-N 177.203 1.658 0 30 ADAC NC1CC2(C1)CC2(F)F 407985656 FZKCFUQYVJGWJZ-UHFFFAOYSA-N 133.141 1.133 0 30 ADAC CCC[C@@H]1CCO1 2042760 KJPUWZVESPGSAG-ZCFIWIBFSA-N 100.161 1.575 0 30 ADAC CCOC(=O)C1=CCCC[C@H]1O 34621958 UBESRLLLKNDABE-MRVPVSSYSA-N 170.208 1.021 0 30 ADAC Nc1ccc2cc(O)ccc2n1 44185152 SJKBCVLWQMQCOZ-UHFFFAOYSA-N 160.176 1.523 0 30 ADAC in-vitro CC[C@@H](C)CC(=O)C(=O)O 51690035 BJWNVXXCJVKCNL-RXMQYKEDSA-N 144.170 1.076 0 30 ADAC CC1(C)[C@H]2CC[C@](C)(O)[C@]1(O)C2 71790992 XHDGJGJBAQDXON-HGNGGELXSA-N 170.252 1.308 0 30 ADAC C[C@H]1OC(C)(C)O[C@@]1(C)C(=O)O 82113135 UQNTZJDBGGGJQK-SVGQVSJJSA-N 174.196 1.001 0 30 ADAC COc1ccc2c(c1)C(=O)[C@H](N)CC2 83824585 FCGKBQNZVWGRGP-SNVBAGLBSA-N 191.230 1.151 0 30 ADAC in-vitro O=C(O)c1ccc(-c2c[nH]nn2)cc1 107133769 QMHVMBUQARDKEU-UHFFFAOYSA-N 189.174 1.170 0 30 ADAC CCO[P@](C)(=O)CCC(C)=O 220985805 GAGXLACYLGNPEZ-NSHDSACASA-N 178.168 1.910 0 30 ADAC CO[C@@H]1C(=O)[C@H]2CCC[C@@H]21 238408342 QCVRHJLPKVUBAB-HAFWLYHUSA-N 140.182 1.000 0 30 ADAC NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]21 238545163 XZJFFSKANAKVKD-GJMOJQLCSA-N 153.225 1.298 0 30 ADAC CC(C)(C)OCCO[C@H]1C[C@@H](O)C1 334163825 KBOOKVICYGQETI-DTORHVGOSA-N 188.267 1.341 0 30 ADAC CCCc1ccc(N)c(O)c1 6869189 YMVYKBJXVKHCEV-UHFFFAOYSA-N 151.209 1.927 0 30 ADAC CN[C@@H](C)[C@H](NC)c1ccccc1 19365250 WLFWGHGVSWNVJT-ONGXEEELSA-N 178.279 1.555 0 30 ADAC CC(C)[C@@H](N)CNCc1ccccc1 22868279 DMPSPBDJFZDNPG-LBPRGKRZSA-N 192.306 1.760 0 30 ADAC CC(C)[C@]12CCC(=O)[C@@]1(O)C2 39103264 VWPMYWJPURQCAE-BDAKNGLRSA-N 154.209 1.127 0 30 ADAC Cc1sc(N)nc1C1CC1 83053820 XOKZIZHJSZSXFK-UHFFFAOYSA-N 154.238 1.911 0 30 ADAC in-vitro O=S1(=O)CCCNc2ccccc21 107140469 QAWBVAQXGNMILL-UHFFFAOYSA-N 197.259 1.276 0 30 ADAC OC[C@@H]1CCC[C@H]1C(F)(F)F 108286969 HRAPXOYQCITXRS-NTSWFWBYSA-N 168.158 1.957 0 30 ADAC C#Cc1ccc(OC)c(C(=O)OC)c1 142432462 KCLYALWNJLDDLR-UHFFFAOYSA-N 190.198 1.463 0 30 ADAC C[C@@H]1CNCCC(F)(F)C1 258570145 ROHAJEQQTGOKQN-LURJTMIESA-N 149.184 1.641 0 30 ADAC CS[C@@H]1CCC1=O 307586466 PSTCGUAYMREYFN-RXMQYKEDSA-N 116.185 1.081 0 30 ADAC C[C@H]1CNCC[C@H](C(F)(F)F)O1 616582850 OPZMNTLJZPVLJS-NTSWFWBYSA-N 183.173 1.316 0 30 ADAC COC(=O)N1C(=O)O[C@H]2CCC[C@H]21 2265352165 UHSJDBVEQDBTAO-RITPCOANSA-N 185.179 1.126 0 30 ADAC CCO[C@@H](CO)C1CCCC1 2265385299 FUHOHSUYZMDBAJ-VIFPVBQESA-N 158.241 1.574 0 30 ADAC CC(=O)OC1C2C=CC1C=C2 1767561 FLHISVDCSFSARC-UHFFFAOYSA-N 150.177 1.290 0 30 ADAC c1ccc(N2C[C@H]3C[C@@H]2CN3)cc1 2379640 GWYXZPLBADDTQS-MWLCHTKSSA-N 174.247 1.237 0 30 ADAC CC[C@H](Cc1cccc(N)c1)C(=O)O 5317067 ZRRVWPUAOKIETO-SECBINFHSA-N 193.246 1.922 0 30 ADAC C[C@@H]1S[C@@H]1C 5736045 ZMJBHCIEMIVIFZ-ZXZARUISSA-N 88.175 1.510 0 30 ADAC endogenous,in-man CN1CC=C(C2(C)OCCO2)CC1 5762596 DXFHTTURPLMPOT-UHFFFAOYSA-N 183.251 1.011 0 30 ADAC OCc1cccc(OCC2CC2)c1 20457135 MKDYWOJVMBENQX-UHFFFAOYSA-N 178.231 1.968 0 30 ADAC C[C@@H]1COCS1 32223543 VZPMQMFWLAVHPC-SCSAIBSYSA-N 104.174 1.096 0 30 ADAC CO[C@H]1CC1(F)F 32224568 XLRLXCWYRALTOY-VKHMYHEASA-N 108.087 1.040 0 30 ADAC CCOC(=O)N1[C@H](COC)C1(C)C 34414567 KNWAEJPHAJDBJT-PVSHWOEXSA-N 187.239 1.252 0 30 ADAC C[C@@H](CC(=O)O)[C@@H](C)CC(=O)O 39318114 JSDLZYHSBDSAGZ-WDSKDSINSA-N 174.196 1.208 0 30 ADAC Cc1cccc(N2CCC[C@H](N)C2)c1 43470483 DKIGTLIAODOUTO-NSHDSACASA-N 190.290 1.923 0 30 ADAC O=C(O)c1ccnc(C2CCCC2)n1 54792767 DAICBHAXXNOKAT-UHFFFAOYSA-N 192.218 1.832 0 30 ADAC in-vitro CSCC(=O)C(F)(F)F 69984644 XYOOFLZBQFOMQN-UHFFFAOYSA-N 158.144 1.481 0 30 ADAC CN[C@H](C)[C@@H]1Cc2ccccc21 83123100 BKEIRXMOPJIBGD-KCJUWKMLSA-N 161.248 1.934 0 30 ADAC Cc1nc2n(c1C(=O)O)C[C@H](C)CC2 84355528 ZXZWRIFVPJSDHI-ZCFIWIBFSA-N 194.234 1.472 0 30 ADAC O=Cc1cnc(F)c(F)c1 95642682 JFKTYXKBSWABMV-UHFFFAOYSA-N 143.092 1.172 0 30 ADAC OCC[C@H]1N=Nc2c(Cl)ncnc21 98090835 KQDAZBPEPNJBGI-SCSAIBSYSA-N 198.613 1.651 0 30 ADAC OC1[C@H]2CCCC[C@H]12 100059940 QMIUADBGGPTBNU-WDSKDSINSA-N 112.172 1.167 0 30 ADAC CC1(C)CN[C@H]1c1ccncc1 218689811 OVCUSDDNWFWDER-VIFPVBQESA-N 162.236 1.752 0 30 ADAC in-vitro C[C@@H]1SC(C)(C)C(=O)CC1=O 223866324 LRXJEIQWJXGWSZ-YFKPBYRVSA-N 172.249 1.429 0 30 ADAC N=C(N)C[C@@H]1C[C@H]2CC[C@H]1C2 251095987 JCLNIXINGQAFNJ-FXQIFTODSA-N 152.241 1.749 0 30 ADAC O=C1[C@@H]2[C@H]3C[C@@H]4[C@@H]2C(F)(F)[C@H]2[C@H]1[C@H]3[C@@H]42 252428424 CYHPNDXJYYGKOV-RCPQHDKBSA-N 196.196 1.579 0 30 ADAC O=C(O)[C@@]12CSC[C@H]1C2(F)F 2265384627 BVWILZWQUVZTMT-NQXXGFSBSA-N 180.175 1.069 0 30 ADAC C[C@@H]1NCCc2cc(O)ccc21 26721564 WTTCKKHZWWAOHI-ZETCQYMHSA-N 163.220 1.599 0 30 ADAC CO[C@@H]1CCCC(=O)CC1 32218778 JBCNVOZBHLLXMS-MRVPVSSYSA-N 142.198 1.535 0 30 ADAC O=C1CC[C@@H]2C=C[C@H]12 34771018 ZDHGLERNTORPEA-WDSKDSINSA-N 108.140 1.152 0 30 ADAC O=CCC/C=C/CCC(=O)O 38615121 BESKFJNLFBROGY-OWOJBTEDSA-N 156.181 1.387 0 30 ADAC CC[C@@H](NC)C(=O)OC(C)(C)C 44626751 WGYAGNZRMFICLQ-SSDOTTSWSA-N 173.256 1.326 0 30 ADAC CC(C)(C(=O)O)c1cnco1 74342772 XCMJPNYKKFSZCL-UHFFFAOYSA-N 155.153 1.037 0 30 ADAC CCc1nsc(S)n1 74942423 HTQUDWFTICPUHJ-UHFFFAOYSA-N 146.240 1.389 0 30 ADAC in-vitro COC(=O)[C@]1(C)C[C@H]2CC[C@H]1C2 256196635 AINYFZUYWPYGJW-OYNCUSHFSA-N 168.236 1.986 0 30 ADAC FC1(F)C(F)(F)C12CCNCC2 390822144 KYATVPQLRMURIU-UHFFFAOYSA-N 183.148 1.640 0 30 ADAC C[C@@]1(C(=O)O)CC=CC[C@@H]1C(=O)O 33607543 IIOYAXLMGNWCQN-HZGVNTEJSA-N 184.191 1.128 0 30 ADAC C[C@H](O)Cc1cccnc1 53130304 ZZGYMHSITKCXJY-ZETCQYMHSA-N 137.182 1.005 0 30 ADAC in-vitro CCC(CC)[C@H]1C[C@@H](N)CCO1 69851052 UHNVXBUVWKYCPX-VHSXEESVSA-N 171.284 1.929 0 30 ADAC in-vitro CC(C)(C)C(=O)C[C@@H]1CCCN1 86499557 JQEHPLLTYKAGFK-QMMMGPOBSA-N 169.268 1.744 0 30 ADAC Nc1ccc(F)c(N)c1F 104646099 UYRQABOKRLWBCR-UHFFFAOYSA-N 144.124 1.129 0 30 ADAC COC[C@@H]1[C@H]2C=C[C@H]1C(=O)C2 108852192 FAQMUJPTADIXNH-XLPZGREQSA-N 152.193 1.024 0 30 ADAC O=C1CCCOCCC1 200715038 CPFWITMGMTXZQJ-UHFFFAOYSA-N 128.171 1.146 0 30 ADAC FC(F)(F)[C@@]12CC[C@H]1CNC2 307000017 HJDDATOQDHWPAH-NTSWFWBYSA-N 165.158 1.548 0 30 ADAC C[C@@H]1CCc2cc(N)ncc2C1 675063693 KTKITMBZKOQHGH-SSDOTTSWSA-N 162.236 1.789 0 30 ADAC CC(=O)C(Cl)(Cl)C(C)=O 2048100 WWTZHEACMKQZDG-UHFFFAOYSA-N 169.007 1.338 0 30 ADAC OCC[C@@H]1CC=CCC1 5191200 FELLSOCIMJMONP-MRVPVSSYSA-N 126.199 1.725 0 30 ADAC CC(C)[C@@H]1NC(=O)NCC1(C)C 5442666 IHHDKPLQNIJYFX-ZETCQYMHSA-N 170.256 1.350 0 30 ADAC CC[C@@H](C)CN(C)CCC(=O)OC 37173654 IZIMQTJDEPRQRT-SECBINFHSA-N 187.283 1.527 0 30 ADAC Cc1ccc(CNCC2CC2)cn1 37927744 PDPJMYFRUAKJLS-UHFFFAOYSA-N 176.263 1.890 0 30 ADAC CC[C@@H](N)COC(C)(C)C 50181541 SOGNOAPUCOHVMJ-SSDOTTSWSA-N 145.246 1.539 0 30 ADAC CCOC(=O)[C@@H]1CCCc2[nH]ncc21 75945082 OGTKSDHNZZPPJC-SSDOTTSWSA-N 194.234 1.393 0 30 ADAC N[C@@H]([C@H]1CCCOC1)C(F)(F)F 82670876 YXTAPHVTDKXUOJ-WDSKDSINSA-N 183.173 1.303 0 30 ADAC O=C(O)[C@H]1C[C@@H](C2CCCC2)CN1 83964855 FAKWCMIZOIBKJF-RKDXNWHRSA-N 183.251 1.239 0 30 ADAC CC(C)c1cc(O)n(C)n1 100542306 GSHHHMBEYCPUCQ-UHFFFAOYSA-N 140.186 1.249 0 30 ADAC CCCC1=N[C@H](C)CN[C@@H]1C 135693167 ZFDNPQHGXONMHZ-HTQZYQBOSA-N 154.257 1.608 0 30 ADAC CCOC(=O)/C=C\C1CCOCC1 199109286 LLRZTGSOBOFVQO-ARJAWSKDSA-N 184.235 1.532 0 30 ADAC O=C(O)C[C@@H]1CC[C@@H]2C[C@@H]2C1 211931748 NJGZYXPJPARJDI-PRJMDXOYSA-N 154.209 1.897 0 30 ADAC C[C@H]1OC(=O)[C@H]1C(F)(F)F 238490721 SDIHMGJZQKLLFC-GBXIJSLDSA-N 154.087 1.110 0 30 ADAC OC[C@@H]1CC[C@@H]2[C@H]3C[C@@H](C[C@H]3O)[C@H]21 256603032 UXQDVMLNTSETMB-HGQQYVGVSA-N 182.263 1.022 0 30 ADAC NC[C@H]1CCC[C@H](C2CC2)O1 306609918 ZIWMJPFSPHUNIK-RKDXNWHRSA-N 155.241 1.293 0 30 ADAC COc1ccc([C@H]2C[C@H](O)C2)cc1 498036782 XYTIQERRJGBDCC-MGCOHNPYSA-N 178.231 1.934 0 30 ADAC COc1cc(OC)c(O)c(C(=O)O)c1 3201102 YDIHHJUFULIFNV-UHFFFAOYSA-N 198.174 1.108 0 30 ADAC CCCCN(COC(C)=O)N=O 5513713 YMUAXKYTHNCMAS-UHFFFAOYSA-N 174.200 1.291 0 30 ADAC NCc1cc(-c2ccccn2)on1 20446358 ZTDCQWCLUYLIQS-UHFFFAOYSA-N 175.191 1.195 0 30 ADAC O=C1CC2(CC2)CC12CC2 32224908 XJCBCZUMXAAIRC-UHFFFAOYSA-N 136.194 1.910 0 30 ADAC CC/C(C)=C\COC(C)=O 33953405 IJCQHJBYPARIAQ-ALCCZGGFSA-N 142.198 1.906 0 30 ADAC CNCc1cccc(N(C)C)c1 36947781 VRVPFMKTWWAPFL-UHFFFAOYSA-N 164.252 1.472 0 30 ADAC in-vitro O=C(O)[C@@H]1C[C@@H]2C[C@@H]2[C@@H]2C[C@@H]21 39066197 NFJKPPMBDMZUKU-DMHSOCPYSA-N 152.193 1.363 0 30 ADAC Fc1nc(Cl)cs1 39134649 RFTBSLJGUKLVJF-UHFFFAOYSA-N 137.566 1.936 0 30 ADAC in-vitro C[C@H](N)C(=O)c1ccc(F)cc1 53186885 PRIYXVFZRRKLEK-LURJTMIESA-N 167.183 1.356 0 30 ADAC CCCc1nnc(Cl)n1C 71052652 MQBMDKMULWTQPI-UHFFFAOYSA-N 159.620 1.421 0 30 ADAC Nc1cc2c(cc1S)OCCCO2 83400738 UAYBEAFJTINCGB-UHFFFAOYSA-N 197.259 1.719 0 30 ADAC c1cc(S[C@H]2CCNC2)ccn1 87110547 JAUVJKMERPOTPE-VIFPVBQESA-N 180.276 1.536 0 30 ADAC OCCc1ccc2c(c1)CCCO2 98121982 HXUATCOOEBVHHL-UHFFFAOYSA-N 178.231 1.546 0 30 ADAC C[C@@H]1NCC[C@@H]1C(F)(F)F 98210112 QQXQZXDBICHVKM-WHFBIAKZSA-N 153.147 1.547 0 30 ADAC COC(=O)[C@@H]1CC[C@H]2CNCC[C@H]2C1 306322470 KGKOSMJHGRAFRB-AEJSXWLSSA-N 197.278 1.185 0 30 ADAC O=C(O)c1conc1[C@@H]1CCCO1 575471111 HHLUUXDUIMTVQV-LURJTMIESA-N 183.163 1.224 0 30 ADAC Cc1noc2ncnc(S)c12 124157 VBBCIBYTNGQINZ-UHFFFAOYSA-N 167.193 1.215 0 30 ADAC CN(N=O)c1ccccn1 5140761 WJDNMDMNPIKDCP-UHFFFAOYSA-N 137.142 1.199 0 30 ADAC Fc1nccc2nc[nH]c12 6500011 MNUPJTCDIYFHKS-UHFFFAOYSA-N 137.117 1.097 0 30 ADAC C[C@@H](C(=O)O)C(F)(F)C(F)F 17483659 JRYWLXOCDPKQHX-REOHCLBHSA-N 174.093 1.608 0 30 ADAC CC(=O)c1cn(C(C)C)nn1 39069935 WQBUQCVXDZQIOV-UHFFFAOYSA-N 153.185 1.062 0 30 ADAC in-vitro CNc1c(C)cccc1O 59050172 ZNBVVUZFBDUKOV-UHFFFAOYSA-N 137.182 1.742 0 30 ADAC in-vitro C[C@@H](N)c1ncc(Cl)cn1 95642194 RIVDKPXWXNEIHC-SCSAIBSYSA-N 157.604 1.150 0 30 ADAC C[C@@]12CC[C@@H](CN1)C2 115696405 VKOSSFJBYDTLEC-RQJHMYQMSA-N 111.188 1.148 0 30 ADAC C1=CC2C=CC1[C@@H]1OCO[C@@H]21 196468653 BYHBYJLETXHUKE-PEBLOWIWSA-N 150.177 1.100 0 30 ADAC NC(=S)c1ccc(C(F)(F)F)o1 950757150 BMILMYCMFDBYLW-UHFFFAOYSA-N 195.165 1.933 0 30 ADAC O=C(CCc1ccccc1)OCCO 33606199 YVNBSYGHQJLAIN-UHFFFAOYSA-N 194.230 1.155 0 30 ADAC CCCCCCN1CCN(N)CC1 39115137 ONLQNTHBPLWIAZ-UHFFFAOYSA-N 185.315 1.058 0 30 ADAC CCO[C@@H]1CCC(=O)[C@@H](F)[C@@H]1F 39128277 IOMFUKUZXXGOBA-BWZBUEFSSA-N 178.178 1.431 0 30 ADAC CSC[C@@H](N)Cc1cccs1 54495230 PCOUIANQSHKAPU-ZETCQYMHSA-N 187.333 1.981 0 30 ADAC CN1CC(=O)Nc2ccc(Cl)nc21 82164404 XWNWOOKEOAQUGP-UHFFFAOYSA-N 197.625 1.123 0 30 ADAC C[C@@H]1CC[C@H]2[C@@H](C1)N1CCN2CC1 90397248 JWAPEQMZRFCXDF-OUAUKWLOSA-N 180.295 1.175 0 30 ADAC COc1cccc2c1CC[C@H]2CO 95218316 MPZFWIGHSJQCJD-QMMMGPOBSA-N 178.231 1.717 0 30 ADAC in-vitro C=Cc1ccc([C@@H](N)CO)cc1 238590787 LDOMNNDGSDFWMT-JTQLQIEISA-N 163.220 1.322 0 30 ADAC COC(=O)C(C)(C)c1cc(C)ccn1 261314458 BAWFBZICVKMKCN-UHFFFAOYSA-N 193.246 1.841 0 30 ADAC Cn1nc(-c2nccs2)cc1C=O 584881155 DDZVLZVOQHUETQ-UHFFFAOYSA-N 193.231 1.356 0 30 ADAC C[C@@H]1CC2(CO1)CC(=O)C2 642882238 HRKKHUPTWCTGMO-ZCFIWIBFSA-N 140.182 1.145 0 30 ADAC CS(=O)(=O)c1ccccc1S 35348396 ZLOGESSJTFSWKR-UHFFFAOYSA-N 188.273 1.379 0 30 ADAC in-vitro O=C(O)[C@@]12CCCC[C@@H]1OCC2 84235075 NMYNKOQEGFGLCD-IONNQARKSA-N 170.208 1.420 0 30 ADAC OCCSCc1nccs1 87393458 WJSPVQPYVCEFON-UHFFFAOYSA-N 175.278 1.369 0 30 ADAC in-vitro c1cnc2c(c1)COS2 95932251 VMHUOZOQWQSZQI-UHFFFAOYSA-N 139.179 1.619 0 30 ADAC N[C@]1(C(=O)O)C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21 145091026 UWCNBSOSTMTRND-UEWQFTGXSA-N 195.262 1.225 0 30 ADAC Oc1ccc(C2(O)CC2)cc1 196466662 YDPADERXEZMJGK-UHFFFAOYSA-N 150.177 1.374 0 30 ADAC C1CC1[C@@H]1CN[C@@H]1C1CC1 238852653 GXXBKVKRUVLOFW-DTWKUNHWSA-N 137.226 1.394 0 30 ADAC CC1(C)CC(=O)CC(=O)S1 126159 PIABRPZPRWSHMO-UHFFFAOYSA-N 158.222 1.388 0 30 ADAC CCc1c(O)cc(C)oc1=O 6666603 NDACCGSRVFSONF-UHFFFAOYSA-N 154.165 1.216 0 30 ADAC COc1ccc2c(c1)C[C@H](C)NC2 11597051 WINSKBCVCOHPQA-QMMMGPOBSA-N 177.247 1.729 0 30 ADAC N[C@@H]1C[C@@]1(F)c1ccccc1 13584952 UJTQURLMCYMANH-RKDXNWHRSA-N 151.184 1.582 0 30 ADAC c1ccc2[nH]c(Cn3ccnc3)nc2c1 20478313 RIGRCTBXHHRJFU-UHFFFAOYSA-N 198.229 1.808 0 30 ADAC CC[C@@H]1CC=NN1C(=O)OC 33901039 BHLOOHRJCILVDA-ZCFIWIBFSA-N 156.185 1.223 0 30 ADAC Oc1cccc2c1C=CC2 34411286 TZEIAPXWECOJGT-UHFFFAOYSA-N 132.162 1.962 0 30 ADAC CC(C)(C)n1cc(CO)cn1 35322863 LLFDPQHSIQKDQD-UHFFFAOYSA-N 154.213 1.130 0 30 ADAC CC(=O)[C@](C)(O)COc1ccccc1 38220887 VXVKFKSOGKOLOU-LLVKDONJSA-N 194.230 1.405 0 30 ADAC CN1CCN(C(N)=O)c2ccccc21 82605135 JABJHJHFINNIIZ-UHFFFAOYSA-N 191.234 1.022 0 30 ADAC CN(C)Cc1cc(Cl)ccn1 86129463 NVKDVDORSVTRRF-UHFFFAOYSA-N 170.643 1.797 0 30 ADAC Nc1cc(C=O)cnc1Cl 95642388 IREQYSRKNPTADV-UHFFFAOYSA-N 156.572 1.130 0 30 ADAC OC[C@@H]1CCC[C@H](F)C1 108280513 XGPBMLUFFUNKMS-RQJHMYQMSA-N 132.178 1.507 0 30 ADAC COC(=O)c1ccc2nocc2c1 238855977 UKPZHCYISGJXRP-UHFFFAOYSA-N 177.159 1.614 0 30 ADAC CO[C@@]12CCC[C@@](C(=O)O)(CC1)C2 2265378606 DJUJGLSCIPHXAD-ZJUUUORDSA-N 184.235 1.810 0 30 ADAC Cc1cnc2c(c1)C(=O)CCC2 4336195 JPPNDGIYIIKFLF-UHFFFAOYSA-N 161.204 1.909 0 30 ADAC Nc1ccccc1Nn1cccc1 22000637 KOKBWRKMCOOEDN-UHFFFAOYSA-N 173.219 1.946 0 30 ADAC O=c1cc(Cl)cco1 34566620 LIHIXRSIJUOGPD-UHFFFAOYSA-N 130.530 1.293 0 30 ADAC in-vitro CCOC(=O)[C@@H]1CSN=N1 39058196 OHFSRAPKMWPCTJ-BYPYZUCNSA-N 160.198 1.032 0 30 ADAC CC(C)C(=O)O[C@H]1CN2CCC1CC2 39090644 CKKWJCMFDUBIBN-JTQLQIEISA-N 197.278 1.280 0 30 ADAC CO[C@@H](CN)c1cccc(C)c1 42967930 KKTWOADCPXNNGJ-JTQLQIEISA-N 165.236 1.641 0 30 ADAC Cc1nc(Cl)sc1CO 45206732 GXRVZGYSUWUAAK-UHFFFAOYSA-N 163.629 1.597 0 30 ADAC CNC(C)(C)CN1CCCCCC1 61319431 VRKKOEKYAORJII-UHFFFAOYSA-N 184.327 1.860 0 30 ADAC in-vitro C[C@@H](O[C@H]1CCNC1)c1ccccn1 95068441 PJGDJYMKGAUMBI-ZJUUUORDSA-N 192.262 1.521 0 30 ADAC O=c1[nH]ccc(Cl)c1Cl 95762007 HCTCICZZGMRJRZ-UHFFFAOYSA-N 163.991 1.682 0 30 ADAC Oc1cccn2cccc12 113463010 YDSXXAVUKQIDME-UHFFFAOYSA-N 133.150 1.645 0 30 ADAC OCc1ccc(OC(F)(F)F)cn1 141098058 OALSPSYYLWXNHE-UHFFFAOYSA-N 193.124 1.473 0 30 ADAC in-vitro CCc1ccc(N2CCNCC2)nc1 142743480 CGCJBEFDWQHRLZ-UHFFFAOYSA-N 191.278 1.054 0 30 ADAC CC(=O)[C@@H](F)C(=O)C(F)(F)F 143258374 KYQWFCOSIWFZCC-GSVOUGTGSA-N 172.077 1.045 0 30 ADAC COc1ccc(CONC(C)=O)cc1 5160349 RDSUGUYIRHIUJH-UHFFFAOYSA-N 195.218 1.263 0 30 ADAC CN1CC[C@@H]([C@@H](O)c2cccnc2)C1 22063427 QSINNZHLMQZOOX-MNOVXSKESA-N 192.262 1.067 0 30 ADAC C=CC(=O)OC(OC(=O)C=C)C(C)C 38656849 ATRNAQROAWBAHX-UHFFFAOYSA-N 198.218 1.427 0 30 ADAC CC(=O)[C@@H]1CCCS1 70437052 VNKIDAPTACTWEZ-LURJTMIESA-N 130.212 1.471 0 30 ADAC FC1(F)CCC[C@]12CCNC2 84239569 HQENERCVLGYTRL-SSDOTTSWSA-N 161.195 1.785 0 30 ADAC NC[C@@H]1CCCC[C@H]1F 95829072 CGUKMUGMCFSIDE-NKWVEPMBSA-N 131.194 1.473 0 30 ADAC CC[C@@H](C)OC(=O)[C@@H]1CCCCN1 97575275 SXJAFBREGOXRND-BDAKNGLRSA-N 185.267 1.470 0 30 ADAC c1cc2ncc1c1c2OCO1 100099845 DYLDOCMAGFFUOF-UHFFFAOYSA-N 147.133 1.401 0 30 ADAC C[C@@]12CC[C@@H](C[C@@H]1CN)C2 104644052 OTGPLTVGCCKDCJ-YIZRAAEISA-N 139.242 1.771 0 30 ADAC Nc1nscc1Br 107409981 NYMCXMLBICMJFV-UHFFFAOYSA-N 179.042 1.488 0 30 ADAC COC(=O)c1[nH]c2c(c1N)CCCC2 260768225 NOOSYEADTSLZIV-UHFFFAOYSA-N 194.234 1.262 0 30 ADAC CC(=NO)[C@H]1C[C@H](CC(=O)O)C1(C)C 263599056 INCRTJCZZQLOSX-HTQZYQBOSA-N 199.250 1.974 0 30 ADAC NC[C@@H]1OCCO[C@@H]1c1ccccc1 642882235 GKLWZCQPRGHITK-WDEREUQCSA-N 193.246 1.102 0 30 ADAC OCC=C(Cl)Cl 1634330 KJEGVVJINLACNZ-UHFFFAOYSA-N 126.970 1.298 0 30 ADAC CC1=CCC[C@H](O)C1 14591035 HKVFKEJBSWJQMU-ZETCQYMHSA-N 112.172 1.478 0 30 ADAC endogenous,in-man COC(=O)CNc1nc(C)cs1 20546653 HBMXGRXJWGKXRB-UHFFFAOYSA-N 186.236 1.036 0 30 ADAC in-vitro CO[C@](C)(C(=O)O)C(F)(F)F 33975251 ZPYVPGSSQPEXKV-SCSAIBSYSA-N 172.102 1.038 0 30 ADAC CC(C)(C)OC(=O)NCl 36404373 AWQUYUAEGSCHBU-UHFFFAOYSA-N 151.593 1.665 0 30 ADAC CN(C)/C=C/C=C\C=N 39073787 NHOBFLVSXVZZHU-OEURZABPSA-N 124.187 1.267 0 30 ADAC CC(=O)NC1=CCc2cc(F)ccc21 39112189 NBCHVVUJRJDKEB-UHFFFAOYSA-N 191.205 1.859 0 30 ADAC C1=Cc2cc3c(cc2=C1)SCN=3 45237246 HOVRYFCMXQPPDG-UHFFFAOYSA-N 173.240 1.177 0 30 ADAC COCc1ncc(C(=O)OC)s1 87664647 DQXFVHMQKGUFBI-UHFFFAOYSA-N 187.220 1.076 0 30 ADAC in-vitro CC[C@@H](F)c1nc(N)nc(Cl)n1 95348165 UWXFTBCTJUFKBW-GSVOUGTGSA-N 190.609 1.528 0 30 ADAC C1=Cc2nc3n(c2=CC1)C=C1C=CC=3C1 95922309 KIQNFAORYZMICU-UHFFFAOYSA-N 194.237 1.046 0 30 ADAC O=Cc1cncc(C(F)(F)F)n1 238579169 BDOBVJBWSNDFEJ-UHFFFAOYSA-N 176.097 1.308 0 30 ADAC C[C@]1(O)CCCC[C@@H]1[C@H]1CCCN1 238853350 JFUPEGCVMBPGCT-MXWKQRLJSA-N 183.295 1.680 0 30 ADAC in-vitro NC1(C2CC2)CCC(=O)CC1 885243742 WZFVKHIOIFPIAK-UHFFFAOYSA-N 153.225 1.237 0 30 ADAC O=C(O)c1ccc2nnsc2c1 336562 MAVGJFQJGJJXPD-UHFFFAOYSA-N 180.188 1.390 0 30 ADAC Cc1cccc(CON)c1 19733269 CMKJWNXXUNBWJC-UHFFFAOYSA-N 137.182 1.385 0 30 ADAC Cn1ncc(C(F)F)c1C(=O)O 20442841 MXCUWKCYUZGIMK-UHFFFAOYSA-N 176.122 1.056 0 30 ADAC O=C1OCCC[C@@H]1C(=O)C(F)(F)F 39055212 WPNCIRAHNUHKLE-SCSAIBSYSA-N 196.124 1.071 0 30 ADAC Cc1nc(Br)[nH]c1C 59215300 OFXMWHDBSVVQAL-UHFFFAOYSA-N 175.029 1.789 0 30 ADAC N[C@H](c1ccccn1)C1CCC1 84329894 FASZCMBNRAFLOT-JTQLQIEISA-N 162.236 1.882 0 30 ADAC OC1CC2(CCCC2)C1 87440015 PPJOQDRCVYHEQX-UHFFFAOYSA-N 126.199 1.702 0 30 ADAC O=C(O)[C@@H]1C[C@H]1c1cncs1 131954370 BMLKPXDVTNIUOD-RFZPGFLSSA-N 169.205 1.331 0 30 ADAC COc1cnc2ccc(CO)cc2c1 140889198 ZSMXYCFMTWEFMG-UHFFFAOYSA-N 189.214 1.736 0 30 ADAC CCOC(=O)c1cn[nH]c1SC 222669544 XIBALRSKBRIYIU-UHFFFAOYSA-N 186.236 1.308 0 30 ADAC O=C(O)[C@@]12C[C@H]3C[C@@H](C1)[C@H]2C3 256979568 DKPJKMMCYJSORZ-LKHWLPBLSA-N 152.193 1.507 0 30 ADAC C[C@]1([C@@H]2CCCO2)C[C@H]1C(=O)O 259283799 MLLVVTKWJRUSDI-ZKWXMUAHSA-N 170.208 1.276 0 30 ADAC O=c1cc(O)c2c(O)cccc2o1 13542561 SSCSOYWLYNIXMZ-UHFFFAOYSA-N 178.143 1.204 0 30 ADAC NC[C@H]1O[C@@H]1c1ccccc1 34060451 HHGZCFDVFNFNLX-RKDXNWHRSA-N 149.193 1.085 0 30 ADAC COC(=O)C1=CC[C@H](C)C=C1 39087742 NNHLOLDKJWNQBQ-SSDOTTSWSA-N 152.193 1.682 0 30 ADAC CC1=C(C)C(=O)N=N1 39323216 MBULRRSICCGRJV-UHFFFAOYSA-N 110.116 1.273 0 30 ADAC CC(C)C(=O)Cc1nccn1C 57380535 OPDLYJREQBFOAI-UHFFFAOYSA-N 166.224 1.188 0 30 ADAC O=C=C1C=CC(CC(=O)O)=CC1 66325505 CZOYHEVDTKNNOY-UHFFFAOYSA-N 164.160 1.105 0 30 ADAC NCc1cnc2ccsc2c1 68592176 TZKSFZUQHBKGLP-UHFFFAOYSA-N 164.233 1.755 0 30 ADAC in-vitro Cn1nccc1[C@@H]1CC[C@H](N)C1 70636586 LQUZSGGAGZQYAP-SFYZADRCSA-N 165.240 1.015 0 30 ADAC NCCc1nccn1-c1ccccc1 71500056 ZQHNGYLHCJPTGG-UHFFFAOYSA-N 187.246 1.374 0 30 ADAC COc1cc(C2(CN)CCC2)ccn1 83278353 DQKFDIUPJKUWJG-UHFFFAOYSA-N 192.262 1.471 0 30 ADAC CC1(C)C[C@@]2(CCN2)CCO1 84179107 RDWIKJPWKXUZJW-SECBINFHSA-N 155.241 1.308 0 30 ADAC C=C=CC1CCNCC1 224588242 DFBQZWCXLFMEEB-UHFFFAOYSA-N 123.199 1.327 0 30 ADAC CC1(C)[C@H]2CC(=O)[C@@](C)(O)C[C@@H]21 238224495 ZPUQSQULULBFIN-BYULHYEWSA-N 168.236 1.373 0 30 ADAC O=C1CC(CCF)C1 257818246 CVRITDQGPOGJSL-UHFFFAOYSA-N 116.135 1.325 0 30 ADAC COc1cccc([C@H]2C[C@H](N)C2)c1 299805504 QTNLQBOTFHWSGT-MGCOHNPYSA-N 177.247 1.900 0 30 ADAC O=C1CCC[C@]23OCC[C@@H]2C[C@H]13 306506850 HIDDPGVSIZLTMV-MRTMQBJTSA-N 166.220 1.535 0 30 ADAC CC1(C)CC[C@]1(C)N 575560455 LANXMVFTLJYFSK-ZETCQYMHSA-N 113.204 1.524 0 30 ADAC OC[C@@H]1CCN1C1CCCCCC1 584879889 NVKZXTPCUNGWOV-NSHDSACASA-N 183.295 1.776 0 30 ADAC O[C@H]1OCCCC1(Cl)Cl 4262177 HOAZEZNLXSODIR-BYPYZUCNSA-N 171.023 1.289 0 30 ADAC CN1CC[C@H]2C(=O)CCC[C@@H]2C1 5966637 CSVASSXLPBSZKN-RKDXNWHRSA-N 167.252 1.307 0 30 ADAC CC1=C2CC[C@@H](C)C[C@]2(O)OC1=O 6030770 LBNWZGLSMCTAQB-LDWIPMOCSA-N 182.219 1.368 0 30 ADAC endogenous,in-man CCOC(=O)/C=C\Cl 13386484 OKMYNYPNNCRXCE-ARJAWSKDSA-N 134.562 1.302 0 30 ADAC O=c1oc2cc(O)ccc2cc1O 13481513 GLEMZFGSPKRSOO-UHFFFAOYSA-N 178.143 1.204 0 30 ADAC N#CNC(=O)OCc1ccccc1 29562813 HIVSAXBVNRQOOR-UHFFFAOYSA-N 176.175 1.394 0 30 ADAC Cc1cccc(NC(=O)N(C)C)c1O 33607436 RRNUCYMPMFVIGK-UHFFFAOYSA-N 194.234 1.794 0 30 ADAC CONCc1ccccc1OC 70267742 MQJSWZXPAZQEDB-UHFFFAOYSA-N 167.208 1.346 0 30 ADAC in-vitro C[C@H](N)CCC1CC1 70636287 YKPKQABTMNSWPD-LURJTMIESA-N 113.204 1.524 0 30 ADAC in-vitro Cc1ccccc1[C@@H]1NCC[C@H]1O 82398188 YSQNCOYDFIZQNN-MNOVXSKESA-N 177.247 1.390 0 30 ADAC COc1cccc(C(OC)OC)c1 95931371 YSTFLDJXILLWCF-UHFFFAOYSA-N 182.219 1.987 0 30 ADAC CC(=O)CCCCCCN 104634495 FMOXPMSKGOLSIF-UHFFFAOYSA-N 143.230 1.485 0 30 ADAC NC[C@@H]1C[C@H](c2ccccc2)CO1 204782132 AUEHVTZPXZGHPK-QWRGUYRKSA-N 177.247 1.518 0 30 ADAC CNc1nc(C)nc2[nH]ccc12 205820826 KUKUOOPLPWXDCR-UHFFFAOYSA-N 162.196 1.308 0 30 ADAC FC1(F)CNCC12CCCC2 257820060 FOQZKZYPJNOEJM-UHFFFAOYSA-N 161.195 1.785 0 30 ADAC Nc1cnc2ccsc2n1 953080621 NYWQDQFCCZBZOK-UHFFFAOYSA-N 151.194 1.274 0 30 ADAC C[C@H]1[C@H](N)CCN1Cc1ccccc1 22063348 SFEGZLNDKUGHQJ-CMPLNLGQSA-N 190.290 1.608 0 30 ADAC in-vitro C1=COc2cncnc2N=C1 23672525 UDMDKDZRMHNJMI-UHFFFAOYSA-N 147.137 1.085 0 30 ADAC Fc1cccc2nsnc12 34725878 WHPJUWNVXIBGMN-UHFFFAOYSA-N 154.169 1.830 0 30 ADAC C[C@H]1CNCCN1CCC(C)(C)C 54373053 MCAFRKIPMJYGLI-JTQLQIEISA-N 184.327 1.716 0 30 ADAC NOCCCCCCCCON 59544438 QAWLZTWKEDJOAD-UHFFFAOYSA-N 176.260 1.108 0 30 ADAC CCCCC[C@@H](F)C(=O)O 62715596 SZKQQZKIGFBZHS-ZCFIWIBFSA-N 148.177 1.989 0 30 ADAC COc1cc(S)ccn1 118312822 FLJMPFDSKSSJEV-UHFFFAOYSA-N 141.195 1.379 0 30 ADAC CC(C)[C@H](N)COC(F)(F)F 238164619 UETNIYQDDSCVPI-RXMQYKEDSA-N 171.162 1.506 0 30 ADAC COC(=O)[C@@H]1CC12CCC(=O)CC2 260964844 JKCQCZMYZXVEDY-QMMMGPOBSA-N 182.219 1.309 0 30 ADAC O=C1[C@@H]2C=C[C@@H]2[C@@H]2C[C@@H]12 306352839 ADXLIAGMLNOWRF-BNHYGAARSA-N 120.151 1.007 0 30 ADAC CC(=O)[C@H]1C(=O)C[C@@H]2[C@H]1C2(C)C 3171760 ZKFJGRHXSHIXQG-BWVDBABLSA-N 166.220 1.437 0 30 ADAC Oc1ccc2c(Cl)n[nH]c2c1 14985833 JXVOJLPFEDCFKV-UHFFFAOYSA-N 168.583 1.922 0 30 ADAC O=S1(=O)N=Nc2ccccc21 34581487 GKBSGPVVDOEWHL-UHFFFAOYSA-N 168.177 1.473 0 30 ADAC O[C@H](c1ccc[nH]1)C(F)(F)F 36437823 KHICFDIULXLQAY-RXMQYKEDSA-N 165.114 1.610 0 30 ADAC in-vitro CC(=O)N[C@H](CF)c1ccccc1 39128527 TWESZYJYVKWZBY-SNVBAGLBSA-N 181.210 1.833 0 30 ADAC Nc1ncccc1OCCF 87774125 GWKIQNVTPZKEBF-UHFFFAOYSA-N 156.160 1.012 0 30 ADAC N[C@H]1CCC[C@H](C(F)F)C1 95829023 VYZHFSHPTHUYEX-WDSKDSINSA-N 149.184 1.769 0 30 ADAC CCOC1(C(=O)O)CCC1 96585186 JYCMFLSHXMJEAF-UHFFFAOYSA-N 144.170 1.030 0 30 ADAC COC(=O)NC[C@@H]1CCSC1 228560241 VNLNUJWNEMHAQK-LURJTMIESA-N 175.253 1.096 0 30 ADAC CN1C[C@@H]2CC[C@@H]3[C@@H](C1)[C@H]32 263589579 NGRFQLAXUCEPJX-KDXUFGMBSA-N 137.226 1.204 0 30 ADAC c1ccc2c(c1)C[C@@H](C1OCCO1)O2 306692193 RFLDIRUTBNCJSY-JTQLQIEISA-N 192.214 1.363 0 30 ADAC Cc1ccc2c(c1)C(=O)C(=O)S2 3129183 BJLJAGOXHBIAQR-UHFFFAOYSA-N 178.212 1.810 0 30 ADAC CCO[C@@H](C)OC(C)C 5860529 QRYDGQLSWQAGGB-SSDOTTSWSA-N 132.203 1.794 0 30 ADAC CNC[C@@H]1CCc2ccccc21 34373685 UYOFJPBVHUOLKL-JTQLQIEISA-N 161.248 1.936 0 30 ADAC Fc1ccc([C@H]2CCCNC2)cn1 38539356 NLURSPNFINZQRK-QMMMGPOBSA-N 180.226 1.688 0 30 ADAC Cc1cccc(N)c1S 39168032 DJXMZLKYKIVBRU-UHFFFAOYSA-N 139.223 1.866 0 30 ADAC NC(=O)c1cccc2[nH]c(=S)[nH]c12 71973172 LUKMEALKPUFVQI-UHFFFAOYSA-N 193.231 1.324 0 30 ADAC C[C@H](N)c1ccnc(F)c1 88189950 QVVCZZBVMDPSEX-YFKPBYRVSA-N 140.161 1.240 0 30 ADAC in-vitro C[S@](=N)(=O)c1ccncc1 88462749 ZPCGCFGKAOWNSE-JTQLQIEISA-N 156.210 1.117 0 30 ADAC COc1ccc2nc(C)ccc2n1 90548549 OSNZKYJTJRISSJ-UHFFFAOYSA-N 174.203 1.947 0 30 ADAC C1=C2C=C3OC=C(C2)N3C1 100050415 MQRAPFAPVCWLHM-UHFFFAOYSA-N 133.150 1.345 0 30 ADAC CC(=O)O[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1N(C)C 100243029 OSPCWIPIBDYJAZ-XWLWVQCSSA-N 197.278 1.278 0 30 ADAC CC1=C(N)c2ccccc2S1(=O)=O 100455515 NPOTZCAVWDMPNM-UHFFFAOYSA-N 195.243 1.121 0 30 ADAC O=C(O)[C@@H]1CCc2cnccc21 107401243 SQCDLVKKSCAPBR-MRVPVSSYSA-N 163.176 1.196 0 30 ADAC CC1(C)COC2(C=C2)OC1 139937988 AINMINDCBBSFAO-UHFFFAOYSA-N 140.182 1.326 0 30 ADAC C[C@@H]1CCC[C@@H](C(=O)OC(C)(C)C)N1 223031918 QFMGSKFYXCMEEY-BDAKNGLRSA-N 199.294 1.859 0 30 ADAC O=NN1Cc2ccccc2C[C@H]1CO 238686357 GZUOCGLCLLQYGP-JTQLQIEISA-N 192.218 1.087 0 30 ADAC C[C@@H]1CNCC[C@H](C(F)(F)F)O1 616582852 OPZMNTLJZPVLJS-PHDIDXHHSA-N 183.173 1.316 0 30 ADAC COC(CC(C)C)(OC)OC 5360319 WMHIOPJVXYRZFG-UHFFFAOYSA-N 162.229 1.626 0 30 ADAC in-vitro Cn1c(C(=O)O)cc2cc(N)ccc21 19772528 LNIJRYLPJYGFHY-UHFFFAOYSA-N 190.202 1.459 0 30 ADAC CC(=O)N(C)C1=CCCC1 39078588 HOQITXRCIKURMH-UHFFFAOYSA-N 139.198 1.533 0 30 ADAC CN1CO[C@@H](c2ccccn2)C1 39082010 MPGNQYOYZRWLEY-SECBINFHSA-N 164.208 1.042 0 30 ADAC C[C@@H](O)c1cc(N)ccc1F 39088643 GGLVPXOCSQMWKL-RXMQYKEDSA-N 155.172 1.461 0 30 ADAC in-vitro Cc1ccc([C@@H](C)C(=O)O)c(O)c1 82872191 OFFRVASYEAWIFS-SSDOTTSWSA-N 180.203 1.889 0 30 ADAC CC(C)(O)c1ccncc1O 211894764 XHESVSUSLCYRJL-UHFFFAOYSA-N 153.181 1.015 0 30 ADAC Clc1cnc2c(Cl)nnn2c1 238558784 INSIMKBRIQGBSJ-UHFFFAOYSA-N 189.005 1.431 0 30 ADAC CN1CCC[C@@H]1[C@H]1CN2CCC1CC2 256010806 XHBGHNMVPQNIHV-NWDGAFQWSA-N 194.322 1.422 0 30 ADAC C[C@]1(CO)CCCC1(F)F 258607362 VNFCYONDTFYBTA-ZCFIWIBFSA-N 150.168 1.804 0 30 ADAC NCC1=CCCC1 39255777 KETWSVNAKWAOJM-UHFFFAOYSA-N 97.161 1.055 0 30 ADAC NC[C@@H](O)c1cc(F)c(F)c(F)c1 59700758 JJASRZWXLGMVDJ-SSDOTTSWSA-N 191.152 1.096 0 30 ADAC C[C@H]1CN(CCC(F)(F)F)CCN1 68692341 QBWBVOCZMWMKBA-ZETCQYMHSA-N 196.216 1.233 0 30 ADAC C[C@H](N)c1cccc2nccn12 82405033 KRLKQJWUKKCWBR-ZETCQYMHSA-N 161.208 1.354 0 30 ADAC CCc1cccnc1C(C)=O 88613701 IOYXDXJFCVPYSZ-UHFFFAOYSA-N 149.193 1.847 0 30 ADAC in-vitro Cn1c[n+]([O-])c2ccc(Cl)cc21 95922688 ZNMVMEZEIKIMED-UHFFFAOYSA-N 182.610 1.465 0 30 ADAC C[C@H](O)[C@H]1CCO[C@H](C)C1 101639515 CJTODTMIXYJPPD-CSMHCCOUSA-N 144.214 1.182 0 30 ADAC CCc1ncccc1CO 114696645 DTEHAOWFPTWQFH-UHFFFAOYSA-N 137.182 1.136 0 30 ADAC in-vitro NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]21 256174316 XZJFFSKANAKVKD-XLPZGREQSA-N 153.225 1.298 0 30 ADAC CCOC(=O)[C@H]1C[C@@H]1C1CCOCC1 261320467 IFGYEOGCKPXGRC-ZJUUUORDSA-N 198.262 1.612 0 30 ADAC COC(=O)C[C@H]1C[C@H](C(C)=O)C1(C)C 1626997 DVAHCHCZPNEYNF-RKDXNWHRSA-N 198.262 1.801 0 30 ADAC CCN(N)Cc1ccccc1 19168356 MMAWHLUFBJYBRE-UHFFFAOYSA-N 150.225 1.382 0 30 ADAC CC1=NN(C(C)C)C[C@@H]1C 32151420 FLFFDGXRTTZWSA-ZETCQYMHSA-N 140.230 1.722 0 30 ADAC CC(=O)OC[C@H](C)C(C)C 33605918 WFDGVYOPMMQGAR-ZETCQYMHSA-N 144.214 1.842 0 30 ADAC C1=CCSCC1 78067302 UNVYSECOIMWWKM-UHFFFAOYSA-N 100.186 1.680 0 30 ADAC CC1(C)C[C@]1(Br)C(=O)O 80675664 QWWABPIBQUPWPY-LURJTMIESA-N 193.040 1.635 0 30 ADAC Nc1cc(CC2CC2)on1 85278557 GUCUNKRQCJDBBY-UHFFFAOYSA-N 138.170 1.209 0 30 ADAC COc1cc(Cl)cc(C=O)n1 95761208 ZAJJCCSCIHHDMT-UHFFFAOYSA-N 171.583 1.556 0 30 ADAC O=C(O)[C@@H]1C[C@@H]2[C@@H]3CC[C@@H]3[C@@H]12 207726926 XPDDLZIGJLBBMJ-OZRXBMAMSA-N 152.193 1.363 0 30 ADAC O=C1[C@H](F)CCCC[C@H]1F 238713287 IZEMCFXAAMBWOT-PHDIDXHHSA-N 148.152 1.806 0 30 ADAC C[C@H](CN)c1ncccc1F 958687128 IHSHSOLTPWLARH-ZCFIWIBFSA-N 154.188 1.283 0 30 ADAC O=C(NCCc1cccs1)C1CC1 106707 GDKQDJPJAXZDAM-UHFFFAOYSA-N 195.287 1.817 0 30 ADAC COc1ccc(OC)o1 6018705 KXZIBRUIJDEWKY-UHFFFAOYSA-N 128.127 1.297 0 30 ADAC CN[C@@H]1CCc2c(cccc2OC)C1 13759783 VBJJOYHRWXQNFV-SNVBAGLBSA-N 191.274 1.772 0 30 ADAC CC(C)C[C@](C)(N)CC(=O)O 17412140 OZCCZFOWWISWTD-QMMMGPOBSA-N 159.229 1.225 0 30 ADAC COC(=O)c1cc2[nH]ncc2cc1C 87493332 MYYYCKLPCJUQFT-UHFFFAOYSA-N 190.202 1.658 0 30 ADAC C#CC[C@@H]1CCC(=O)[C@@H]2C[C@@H]12 144629933 ZDXVGMHWRJLHPG-HRDYMLBCSA-N 148.205 1.625 0 30 ADAC C[C@@H]1C(=O)C[C@@H]1NC(=O)OC(C)(C)C 214178131 SYQFUQUFNMJAJE-BQBZGAKWSA-N 199.250 1.489 0 30 ADAC NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]21 238543374 XZJFFSKANAKVKD-BIIVOSGPSA-N 153.225 1.298 0 30 ADAC O=Cc1cncc(Br)n1 575434200 RNJXCGCZAXKCOL-UHFFFAOYSA-N 186.996 1.052 0 30 ADAC c1ccc2c(c1)ncc1nccn12 2040911 VTNBGTYLJIUATL-UHFFFAOYSA-N 169.187 1.883 0 30 ADAC CCSc1ccncn1 39053646 PMDXLTRPJKVXLA-UHFFFAOYSA-N 140.211 1.589 0 30 ADAC O=C(O)C1=C[C@H]2C=C[C@@H](C1)C2 39066090 FKIOICDQRSBEFF-NKWVEPMBSA-N 150.177 1.593 0 30 ADAC CC(=O)[C@@H]1CC[C@@]2(C)O[C@H]2C1 39070066 VPQYGKRHSKLXJB-HRDYMLBCSA-N 154.209 1.533 0 30 ADAC C[C@H](CO)c1ccc2c(c1)OCCO2 41206618 XOJMKLPAOQRYPJ-MRVPVSSYSA-N 194.230 1.554 0 30 ADAC C1CCC([C@H]2CCNC2)C1 51690705 NXZDAZFLEZFFFQ-VIFPVBQESA-N 139.242 1.786 0 30 ADAC O=C(O)C(F)(F)c1ccco1 68978551 DPDDTDUSQNUSAZ-UHFFFAOYSA-N 162.091 1.456 0 30 ADAC Cc1nn(C(F)F)cc1C(=O)O 70706567 JXENRVNOTJNATL-UHFFFAOYSA-N 176.122 1.285 0 30 ADAC FC(F)(F)CCO[C@@H]1CCCNC1 70914357 ZRMGDIUIYOZJTK-SSDOTTSWSA-N 197.200 1.707 0 30 ADAC CCc1nnc(Cl)o1 71495225 VWSJJNAECOUKRS-UHFFFAOYSA-N 132.550 1.285 0 30 ADAC O=Cc1cccn2c(Cl)cnc12 107169023 IRXIHXHKGOFSMK-UHFFFAOYSA-N 180.594 1.800 0 30 ADAC CC(=O)[C@@H]1C[C@@H](C)[C@H]1N1CCCC1 223537205 IQLSDZJGKWMPDI-DVVUODLYSA-N 181.279 1.696 0 30 ADAC Nc1cccc(C2(C(=O)O)CC2)c1 226959088 AYHVAIFQXYGDSS-UHFFFAOYSA-N 177.203 1.385 0 30 ADAC NCc1cc(Cl)c2c[nH]nc2c1 259526032 RCDYVEBVZKKRCJ-UHFFFAOYSA-N 181.626 1.675 0 30 ADAC NCCc1ccc(-n2cccn2)cc1 9256933 QVDPRDMFHSTLOH-UHFFFAOYSA-N 187.246 1.374 0 30 ADAC in-vitro COCCn1ncc2ccc(N)cc21 11757160 QELFMFBHJLYFOS-UHFFFAOYSA-N 191.234 1.265 0 30 ADAC in-vitro Cc1c2ccccc2nn1O 32224655 ZLEHYIXNWGDLGT-UHFFFAOYSA-N 148.165 1.582 0 30 ADAC CCOc1cc(C)c(N)cc1N 34745076 AYAKPRUPZTWPLK-UHFFFAOYSA-N 166.224 1.558 0 30 ADAC CCCC1(C(C)=O)OCCO1 39070761 NSKVRCFOEFBWFF-UHFFFAOYSA-N 158.197 1.119 0 30 ADAC COC(=O)[C@@H]1C(=O)CC[C@H]1C(C)(C)C 39112638 MRMLEMZJBDWBPK-APPZFPTMSA-N 198.262 1.801 0 30 ADAC NC[C@H]1CCC[C@@H](CNC(=O)O)C1 39126126 ZRDRLCWQDMIXFB-JGVFFNPUSA-N 186.255 1.019 0 30 ADAC C[C@@H]1N[C@H](C)Cc2[nH]cnc21 82407944 IILAXZULSWKXQZ-RITPCOANSA-N 151.213 1.005 0 30 ADAC CCC[C@@H]1C[C@H]1CO 88158242 HWSZRFHMKHWNEP-RQJHMYQMSA-N 114.188 1.415 0 30 ADAC O=C1N[C@H]2CCC[C@@H](C2)O1 104627708 IIOUMUPKFBCCIN-WDSKDSINSA-N 141.170 1.037 0 30 ADAC NCC(F)(F)CC1CC1 107268208 JHSOCIXCZBVBSU-UHFFFAOYSA-N 135.157 1.381 0 30 ADAC CC(C)[C@H](N)COC(F)F 219220674 ZLJIKUAWCLUVDL-RXMQYKEDSA-N 153.172 1.209 0 30 ADAC CN[C@]1(C)C[C@H]2CC[C@H]1C2 256274686 FYOSQQMCCODNJV-XHNCKOQMSA-N 139.242 1.785 0 30 ADAC C[C@H]1Cc2cccc(CN)c2N1 258086513 NDCXMSCNAAAHFZ-ZETCQYMHSA-N 162.236 1.502 0 30 ADAC COC(=O)C1(CCCCN)CCC1 685939343 VZCAPRHOJNHMIJ-UHFFFAOYSA-N 185.267 1.459 0 30 ADAC C[C@H]1Nc2cncnc2N[C@@H]1C 6031805 CALVHBWWYCZXKE-PHDIDXHHSA-N 164.212 1.091 0 30 ADAC CC(C)c1ccc2c(c1)[C@H](N)C(=O)N2 42062999 VDZMKTOVXQCCOL-JTQLQIEISA-N 190.246 1.762 0 30 ADAC in-vitro O=C(O)c1cc(C2CC2)ns1 75396297 KOESEZBANWMYIF-UHFFFAOYSA-N 169.205 1.719 0 30 ADAC O=C1CCC2(CCNC2)CC1 84324801 AVUVNDJIVWTFQQ-UHFFFAOYSA-N 153.225 1.109 0 30 ADAC CC(=O)c1ccc2cc[nH]c2n1 95642948 VPAQINLWRSMFBY-UHFFFAOYSA-N 160.176 1.766 0 30 ADAC N[C@H]1CCOc2ccc(O)cc21 104668267 DTGVBOUOWCRRRF-QMMMGPOBSA-N 165.192 1.175 0 30 ADAC O=C(O)[C@@H]1CC[C@](O)(C(F)(F)F)C1 107464932 RTJPRQMWQIVLQV-INEUFUBQSA-N 198.140 1.165 0 30 ADAC C[C@H]1C[C@H]1c1nocc1C(=O)O 575568335 CBJUTYVSYLOKGM-CRCLSJGQSA-N 167.164 1.496 0 30 ADAC Cc1[nH]c(=O)ccc1-c1ccncc1 5116087 MTCDLWVXYXFKAS-UHFFFAOYSA-N 186.214 1.745 0 30 ADAC NC1(C(=O)c2ccccc2)CC1 11630576 XCXPTIZEOQRRLJ-UHFFFAOYSA-N 161.204 1.361 0 30 ADAC COc1cc(C=O)c(OC)cc1F 37627785 KCIZHZCNIPZAPO-UHFFFAOYSA-N 184.166 1.655 0 30 ADAC N[C@H]1CCC[C@@H](c2ncc[nH]2)C1 39132725 XYUIQMMADDPZLD-SFYZADRCSA-N 165.240 1.395 0 30 ADAC CSc1cc(N)ccc1C(=O)O 69516216 GMGUEDSPVUWGDQ-UHFFFAOYSA-N 183.232 1.689 0 30 ADAC CC(C)(C)[S@@](C)(=N)=O 118563906 ZJUMQDAODKLMFI-QMMMGPOBSA-N 135.232 1.461 0 30 ADAC in-vitro CC(=O)[C@@H]1CC12CCC2 211618914 UZUNGBHWOSTCKE-ZETCQYMHSA-N 124.183 1.766 0 30 ADAC C[C@]1(CO)C[C@]1(F)Cl 238480466 BBPYRAIMVSRRHS-RFZPGFLSSA-N 138.569 1.293 0 30 ADAC CNC[C@@]1(C)C[C@@H]2C[C@@H]2C1 251207973 WRECUQHNWPFXJO-AYMMMOKOSA-N 139.242 1.642 0 30 ADAC O=C(O)C1CC2(CC(F)C2)C1 606301954 OUBOCMOMOWCRPG-UHFFFAOYSA-N 158.172 1.599 0 30 ADAC OC[C@H]1CC2(CCC2)CCO1 2265384537 QDOWLNSHLKCNJN-MRVPVSSYSA-N 156.225 1.328 0 30 ADAC Cc1cnsc1C 32151953 SPRVGONRQZESPA-UHFFFAOYSA-N 113.185 1.760 0 30 ADAC CCOCc1cc(C)n(C)n1 39133970 WAALZNYPHKRFJF-UHFFFAOYSA-N 154.213 1.265 0 30 ADAC O=[S@@]1CNc2ccccc21 39134553 YVAIFZYQODGYQY-JTQLQIEISA-N 153.206 1.177 0 30 ADAC CC(C)(O)c1ccns1 39326078 PVBOQOIEMYAQTF-UHFFFAOYSA-N 143.211 1.371 0 30 ADAC CCOC(=O)C[C@@H](O)CC(C)C 39428254 ARMYFORCTHQXAS-QMMMGPOBSA-N 174.240 1.347 0 30 ADAC COC[C@](C)(O)C(C)C 53173316 NVTWSAVVAUNPKP-ZETCQYMHSA-N 132.203 1.040 0 30 ADAC CC1(C)CC[C@]2(CNCCO2)C1 87773775 XNWSKTAVOCAPTF-SNVBAGLBSA-N 169.268 1.555 0 30 ADAC N[C@@H](c1ccccn1)C(F)F 95777627 VJYBMLHLZAGWBW-LURJTMIESA-N 158.151 1.347 0 30 ADAC Clc1cc2c(cn1)NCCO2 96663642 OOCHTFSCCUXKSM-UHFFFAOYSA-N 170.599 1.539 0 30 ADAC C1CC[C@@H](C2CCOCC2)CNC1 107129828 SUVDCNQDCJXNDX-LLVKDONJSA-N 183.295 1.803 0 30 ADAC O[C@@H]1CCNC12CCCCC2 107158470 CASQMHMCRDDMML-MRVPVSSYSA-N 155.241 1.044 0 30 ADAC in-vitro COC(=O)[C@H]1CCCC[C@H](O)C1 107302094 ZHRDIMPOOMEFHY-YUMQZZPRSA-N 172.224 1.101 0 30 ADAC Nc1nc(C(F)F)ns1 258592693 UGCOYCRCLYMZCP-UHFFFAOYSA-N 151.141 1.058 0 30 ADAC C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1CN 575583536 NLPAFIJWILYOJD-VGRMVHKJSA-N 125.215 1.237 0 30 ADAC CCC(=O)C1(N)Cc2ccccc2C1 721324634 BRVZTRHAHSVMJK-UHFFFAOYSA-N 189.258 1.462 0 30 ADAC O=C(O)[C@H]1C[C@@H](OC(F)F)C1 725343647 VFSSYJZLKXRHEJ-ZXZARUISSA-N 166.123 1.089 0 30 ADAC Cc1nc2cnc(Cl)nc2nc1C 19770065 CTNCAAVLJSLUMM-UHFFFAOYSA-N 194.625 1.690 0 30 ADAC O[C@H]1C[C@@H]1c1ccccc1 23927553 ALZCLGLXXXRKLE-BDAKNGLRSA-N 134.178 1.535 0 30 ADAC CP(C)c1ccncc1 59143944 ZTZIMTYUWVYGDF-UHFFFAOYSA-N 139.138 1.448 0 30 ADAC CCOCCNC(=O)c1ccccc1 70227140 NTIPIFQPQPHVLZ-UHFFFAOYSA-N 193.246 1.453 0 30 ADAC CCC[C@@H]1[C@@H](C)C12OCCO2 96328374 UYNCLUGVDYVORB-HTQZYQBOSA-N 156.225 1.796 0 30 ADAC C1CC[C@@H]([C@@H]2CCOC2)CNC1 128621719 DMDIUHSDJYBJFE-NXEZZACHSA-N 169.268 1.413 0 30 ADAC CCC(=O)Nc1cc([C@@H](C)N)ccn1 143646044 DLVOSZOUISIYEU-SSDOTTSWSA-N 193.250 1.450 0 30 ADAC CN1CCC(c2cccs2)=N1 172669 WQVTZEXDSIHOHN-UHFFFAOYSA-N 166.249 1.788 0 30 ADAC O=C(O)C=CC(=O)c1ccc(F)cc1 6058441 CMSWGWOQRTZZAS-UHFFFAOYSA-N 194.161 1.649 0 30 ADAC NCC1CC(C2CCC2)C1 20836950 OEOABUKBJZBQRR-UHFFFAOYSA-N 139.242 1.771 0 30 ADAC Cc1csc([C@@H]2CCNC2)n1 38877151 ACPQVAZLVXNZMH-SSDOTTSWSA-N 168.265 1.528 0 30 ADAC O=C(O)[C@@H]1C=Cc2cccn21 39066011 QVGOOPZCMXRRJS-ZETCQYMHSA-N 149.149 1.141 0 30 ADAC CCO[C@@H]1Nc2ccccc2O1 39089556 YJACKRBKHHUABV-VIFPVBQESA-N 165.192 1.811 0 30 ADAC CCN1CCC[C@H]1[C@@H]1CCCN1 51357137 OVYCGVYGAZPFRY-UWVGGRQHSA-N 168.284 1.223 0 30 ADAC NCc1cc2c(s1)CCOC2 82401348 USOLXSACZBFWEK-UHFFFAOYSA-N 169.249 1.280 0 30 ADAC COc1ccc2c(c1)ncn2C(C)=O 89194986 PWFQBNYDCVSWMJ-UHFFFAOYSA-N 190.202 1.705 0 30 ADAC C[C@]1(N)C[C@@H]1c1ccccc1 104636086 MHQDTOHVMGQLTE-ZJUUUORDSA-N 147.221 1.891 0 30 ADAC COC(=O)C1=C(C)N(C(C)C)CC1 306622916 BEHXBZVNQAYCKW-UHFFFAOYSA-N 183.251 1.548 0 30 ADAC NOCCCC1CC1 406059561 JVDXLFWLUIKZCS-UHFFFAOYSA-N 115.176 1.067 0 30 ADAC COCCC1(CO)CC=CC1 690535859 XITAXMBSLQZMIC-UHFFFAOYSA-N 156.225 1.352 0 30 ADAC CCOc1cc(C=O)cc(C=O)c1O 2033154 WQWNVPGJVKVZDH-UHFFFAOYSA-N 194.186 1.416 0 30 ADAC Cc1cc2nc(N)n(C)c2cc1C 5160409 ZCVNFMSBCOIFOK-UHFFFAOYSA-N 175.235 1.772 0 30 ADAC C[C@@H](O)c1ccc(Cl)cn1 82713326 OLWSYXWXQLPXCG-RXMQYKEDSA-N 157.600 1.788 0 30 ADAC in-vitro COC(=O)[C@@H]1CCC(C)(C)C1=O 86865331 GQALPOWUSYCKFO-ZCFIWIBFSA-N 170.208 1.165 0 30 ADAC CC(C)(C)Oc1cc[nH]n1 144837649 MREHYWJHHBYRDD-UHFFFAOYSA-N 140.186 1.587 0 30 ADAC C[Si](C)(C)c1cccc(N)c1 196497151 HLMBXIDFRINSJY-UHFFFAOYSA-N 165.312 1.814 0 30 ADAC O=C1CC[C@@H](CF)C1 219138401 RCPCVPDBJOLAKR-RXMQYKEDSA-N 116.135 1.325 0 30 ADAC O=C(O)[C@@H]1C[C@@H]2CC[C@@H]21 238631498 GFKDXHYKQUQYFA-HCWXCVPCSA-N 126.155 1.117 0 30 ADAC FC(F)(F)OC[C@H]1CCCNC1 306153115 HQLBECTZCPKQHA-LURJTMIESA-N 183.173 1.522 0 30 ADAC N[C@H]1CCC[C@]12CCCCO2 536953266 GKCPQWUFBKCOJZ-DTWKUNHWSA-N 155.241 1.437 0 30 ADAC C1CC[C@H](O[C@H]2CCCO2)OC1 5133903 MBOJVEMNLCGPFY-IUCAKERBSA-N 172.224 1.666 0 30 ADAC CNC[C@H]1CC=CCC1 20083783 VSIFFNXTSJZACO-QMMMGPOBSA-N 125.215 1.562 0 30 ADAC NC[C@@H](F)c1ccc(F)cc1 39088738 YRGZSEJVNHZQSA-MRVPVSSYSA-N 157.163 1.795 0 30 ADAC N=C(N)/C=C/c1ccc(F)cc1 39089046 PKOZFJSFAPXRAD-ZZXKWVIFSA-N 164.183 1.775 0 30 ADAC CCSCc1ccnc(N)c1 52755855 KPGHJIJIUVNBBD-UHFFFAOYSA-N 168.265 1.917 0 30 ADAC COc1cc(F)cc(NN)c1 75772114 OLLQOGDBHDEGPC-UHFFFAOYSA-N 156.160 1.120 0 30 ADAC in-vitro CC[C@H](C)[C@H](N)C(F)F 87687564 SMMDATLSWQLYEA-WHFBIAKZSA-N 137.173 1.625 0 30 ADAC N[C@H](c1ccccc1)c1cnc[nH]1 88613767 JLSUNRBFULQCJT-SNVBAGLBSA-N 173.219 1.458 0 30 ADAC in-vitro CCCc1nccnc1N 104582423 OCMKFCVEMJCTLD-UHFFFAOYSA-N 137.186 1.011 0 30 ADAC CC(C)(F)CC(=O)O 104711881 TZEFNMZZMAAVNS-UHFFFAOYSA-N 120.123 1.209 0 30 ADAC COC[C@H](CC(C)C)C(C)=O 238352503 IMQSFQFQLRIGIT-VIFPVBQESA-N 158.241 1.884 0 30 ADAC COC(=O)N[C@@]12CCC[C@H]3[C@H]1[C@@H]3CC2 263589574 NGEPCLPQUYYYDU-SDNRWEOFSA-N 195.262 1.921 0 30 ADAC Oc1cc(-c2ccncc2)on1 153739 LBCRGQZYIIPZMC-UHFFFAOYSA-N 162.148 1.442 0 30 ADAC CC(C)(C)N1CCC[C@@H](O)C1 3117664 PUSZUQOFRUZHGB-MRVPVSSYSA-N 157.257 1.242 0 30 ADAC O=C1CC[C@H]2CCC[C@@H]12 5134507 NZTVVUIIJPWANB-RNFRBKRXSA-N 124.183 1.766 0 30 ADAC CC(=O)[C@H]1CCS1 32163928 LHLNSXFHEGETML-RXMQYKEDSA-N 116.185 1.081 0 30 ADAC endogenous,in-man CCO[C@H]1CN(C(C)C)CCO1 39104719 UETUQXLPOJZQRP-SECBINFHSA-N 173.256 1.090 0 30 ADAC CCOC(=O)[C@@](C)(CC)C(=O)O 75564245 YWSZGMNCVYAZHJ-QMMMGPOBSA-N 174.196 1.050 0 30 ADAC CO[C@H]1CCCC(C)(C)[C@H]1N 86843430 CMAXLAQPCZHYRB-YUMQZZPRSA-N 157.257 1.539 0 30 ADAC C[C@@H]1CC(=O)[C@@H]1C 88177398 GLVGZXHESDAIMP-RFZPGFLSSA-N 98.145 1.231 0 30 ADAC O=S(=O)(n1cccc1)C(F)(F)F 96341672 SVWQXYFNWFVOTI-UHFFFAOYSA-N 199.153 1.186 0 30 ADAC NCc1ccc2c(c1)CCC2=O 98095935 NKZLQYZEZKVCSF-UHFFFAOYSA-N 161.204 1.274 0 30 ADAC in-vitro CCOC(=O)Cc1ccc(O)c(F)c1 113344797 RVEGFWRETOTMRC-UHFFFAOYSA-N 198.193 1.637 0 30 ADAC O=C1CCc2c(Cl)ccnc21 202030746 ODHADRGYOBBLGF-UHFFFAOYSA-N 167.595 1.864 0 30 ADAC in-vitro COC(=O)c1ncn2cccc(C)c12 261165102 YKXJNGNYCZTTQG-UHFFFAOYSA-N 190.202 1.429 0 30 ADAC CCOC(=O)[C@H]1C[C@H](C)N[C@H](C)C1 299805427 NQGXTWZJBZEJNV-AYMMMOKOSA-N 185.267 1.326 0 30 ADAC Cc1ccc2c(c1)[C@H](C(=O)O)OCC2 6216494 VHRYDCBSDWJPQK-SNVBAGLBSA-N 192.214 1.693 0 30 ADAC Cc1csc(C[C@@H]2CCCNC2)n1 11884093 AJSDFKQACABWDZ-VIFPVBQESA-N 196.319 1.994 0 30 ADAC CO[C@H]1COc2ccccc2[C@H]1N 19268609 JJQOGXMKYFUYSZ-VHSXEESVSA-N 179.219 1.094 0 30 ADAC C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)O 21289530 DSTDHBHQZMEDCT-BWBBJGPYSA-N 140.182 1.363 0 30 ADAC in-vitro Cc1cc(C=O)nc(C=O)c1 35653867 IDHCSGVUFOFZJT-UHFFFAOYSA-N 149.149 1.015 0 30 ADAC C[C@@H](O)[C@@H]1C=Nc2ccccc2N1 39114022 LBCNXPYRJHMXFX-XCBNKYQSSA-N 176.219 1.564 0 30 ADAC Nc1ccnc(-c2ccoc2)n1 44117089 OQNJBLYXJINEIW-UHFFFAOYSA-N 161.164 1.319 0 30 ADAC c1cc(CN2CCCC2)c[nH]1 45796758 GECFCZAZFBNASA-UHFFFAOYSA-N 150.225 1.611 0 30 ADAC Oc1coccc1=S 66105184 PVQRWPNLEMQCSX-UHFFFAOYSA-N 128.152 1.715 0 30 ADAC O=C1CCNc2cc(F)ccc21 68575569 PYOQBYNTTOIUIF-UHFFFAOYSA-N 165.167 1.824 0 30 ADAC CC(C)CO[C@H]1CCC[C@H](N)C1 86407383 YNEROHUTWQLYIH-UWVGGRQHSA-N 171.284 1.929 0 30 ADAC OC1CC2(C1)C[C@H]1CC[C@H]2C1 199695369 PQJQDHQBWLOSOD-DKEVHCRPSA-N 152.237 1.948 0 30 ADAC O=C1CCC[C@H]2CCC(=O)[C@H]12 1768286 QPYDYNMZXFQNEK-RCOVLWMOSA-N 152.193 1.335 0 30 ADAC CO[C@@H](CO)COCc1ccccc1 5998138 XWFZEOQPMROJSH-NSHDSACASA-N 196.246 1.211 0 30 ADAC N#COc1ccc(C=O)cc1 34426560 BYMZMVNQWJIIDN-UHFFFAOYSA-N 147.133 1.359 0 30 ADAC C[C@@H]1C[C@@H](N)c2ccccc2O1 35749229 OWEKBOJBEVPIBC-VXNVDRBHSA-N 163.220 1.857 0 30 ADAC O=C1CCO[C@@H]2CCCC[C@@H]12 38643035 OEUIHCUJHMNEON-IONNQARKSA-N 154.209 1.535 0 30 ADAC OC[C@H]1C[C@]12C(F)(F)C21CC1 39038313 QIELUBATFLDOKK-VDTYLAMSSA-N 160.163 1.414 0 30 ADAC CN1CO[C@H](c2ccccn2)C1 39082012 MPGNQYOYZRWLEY-VIFPVBQESA-N 164.208 1.042 0 30 ADAC CC(C)c1nnc(Br)o1 71500904 ARYSOLWNZCESBB-UHFFFAOYSA-N 191.028 1.956 0 30 ADAC CO[C@@H](C)[C@@H](N)Cc1cccc(C)c1 86575894 IUBWMXKCKORRKT-JQWIXIFHSA-N 193.290 1.900 0 30 ADAC N[C@H]1CCc2ncc(Cl)cc21 95642494 GRFBDGTUKMWEBI-ZETCQYMHSA-N 168.627 1.681 0 30 ADAC FC1(Cc2ccccn2)CCNCC1 107137468 WKUSMLLCUXPDBR-UHFFFAOYSA-N 194.253 1.716 0 30 ADAC CC/C=C/O 111344953 SIIVGPQREKVCOP-ONEGZZNKSA-N 72.107 1.468 0 30 ADAC CC1=C2NC[C@@H](C)N=C2CC1 204994726 SOVXDIYOTCZBAP-SSDOTTSWSA-N 150.225 1.487 0 30 ADAC O=Cc1ccc2nc[nH]c2c1F 306910291 IGVWLQNQJUPZLA-UHFFFAOYSA-N 164.139 1.515 0 30 ADAC NCC1([C@H]2CCCO2)CCC1 685945664 HMNXUYJDELXFAK-MRVPVSSYSA-N 155.241 1.294 0 30 ADAC COc1cc(C)c(C(C)=O)c(O)c1 13334351 WJBBJTQRZGMBEM-UHFFFAOYSA-N 180.203 1.912 0 30 ADAC CC(C)(C)OC(=O)[C@H](N)C(C)(C)C 13351718 IGZORTGLYQDNMF-ZETCQYMHSA-N 187.283 1.702 0 30 ADAC NCCc1c[nH]c(C2CCCC2)n1 29415537 DMWSFAXKGZXKNR-UHFFFAOYSA-N 179.267 1.569 0 30 ADAC C[C@H](CCN)CO[C@H]1CCCCO1 34599589 ZCZPRAUWWCCPQT-ZJUUUORDSA-N 187.283 1.515 0 30 ADAC CC(=O)N[C@H]1CCc2ccccc2N1 45820111 AQQSCRIKHUKVKW-LLVKDONJSA-N 190.246 1.507 0 30 ADAC Cn1ccnc1[C@@H]1CCC(=O)C1 70738511 BGKFWMRHNPHESE-SSDOTTSWSA-N 164.208 1.257 0 30 ADAC CC(C)[C@H](O)c1ccccc1N 75853418 WBTAGTVNDPLRSJ-JTQLQIEISA-N 165.236 1.958 0 30 ADAC in-vitro O[C@@H]1CC[C@H]2COCC[C@@H]2C1 76591689 UUEJVLZPIKOXDU-HRDYMLBCSA-N 156.225 1.184 0 30 ADAC N[C@H]1CCc2ccsc2C1 82407236 CJDJQGJRUDVZKL-ZETCQYMHSA-N 153.250 1.564 0 30 ADAC CC(C)c1c(Cl)ncnc1NN 82565380 YAMCFZKJQRCMMU-UHFFFAOYSA-N 186.646 1.539 0 30 ADAC in-vitro COc1cc2[nH]ncc2cc1C 89197104 UNCJPCZJUKDBHO-UHFFFAOYSA-N 162.192 1.880 0 30 ADAC in-vitro CCCOc1cccnn1 90449129 SOKDEAVXEOZNKS-UHFFFAOYSA-N 138.170 1.265 0 30 ADAC C[C@H]1C[C@@H](C(=O)O)C1(C)C 104730695 HCJRIRTUDZNXJQ-WDSKDSINSA-N 142.198 1.753 0 30 ADAC OCc1ccnn1C1CCC1 669382369 KRHSKIZECGNCPD-UHFFFAOYSA-N 152.197 1.100 0 30 ADAC CC(=O)CCOC(C)(C)C 20517686 ALDOTPGPCPLNEW-UHFFFAOYSA-N 144.214 1.781 0 30 ADAC CN1CCCc2cnccc21 20974936 OWAFGJDEDVTTCN-UHFFFAOYSA-N 148.209 1.464 0 30 ADAC CC(C)C[C@H](C)CN 37245694 VSCUUONOAFHEOJ-ZETCQYMHSA-N 115.220 1.627 0 30 ADAC CC(=O)C1SCCCS1 39071328 UCTLSBFUHGKNPL-UHFFFAOYSA-N 162.279 1.772 0 30 ADAC CCOC(=O)[C@@H](F)C1(O)CCCC1 39112113 KWGFVVUXTOXTOW-SSDOTTSWSA-N 190.214 1.193 0 30 ADAC Fc1cncc(N2CCCNCC2)c1 43461287 HPTNSDZGGOBDNL-UHFFFAOYSA-N 195.241 1.020 0 30 ADAC in-vitro CCc1ccc(C(=O)[C@@H](C)N)cc1 58114655 KACGTMNGFPBVPZ-MRVPVSSYSA-N 177.247 1.779 0 30 ADAC Nc1ncnn1Cc1ccc(F)cc1 70824064 UTKIIQLGNJPEOM-UHFFFAOYSA-N 192.197 1.048 0 30 ADAC C[C@H]1CCC[C@H]1NCC(C)(C)O 70830079 GVVHVIPAFVOMMX-DTWKUNHWSA-N 171.284 1.536 0 30 ADAC O=C(O)c1cc(C(F)(F)F)ns1 82320347 DTSDLWAOZTXSRD-UHFFFAOYSA-N 197.137 1.860 0 30 ADAC CC1(F)CCC(=O)CC1 149769238 VNIIEUFELZJOQM-UHFFFAOYSA-N 130.162 1.858 0 30 ADAC CO[C@]1(CO)CCC(C)(C)C1 2265383670 MVUMRGJTKJQRLX-SECBINFHSA-N 158.241 1.574 0 30 ADAC NC(=O)C1(Cl)CCCC1 1594565 LTDJOMDRXDKIEF-UHFFFAOYSA-N 147.605 1.023 0 30 ADAC COc1cccc(C2(C)CN(C)C2)c1 5454526 BBKZHHVTZDNSHC-UHFFFAOYSA-N 191.274 1.898 0 30 ADAC CCO[C@@H](C[C@H](CC)OC)OC 33611527 XAPMEYQVHUTUEC-IUCAKERBSA-N 176.256 1.811 0 30 ADAC CONCc1ccccc1 36455601 QWLISCJHYITNQF-UHFFFAOYSA-N 137.182 1.338 0 30 ADAC in-vitro C[C@H]1C[C@H](C)C1=O 39250878 DJYHNXPUOPESJN-WHFBIAKZSA-N 98.145 1.231 0 30 ADAC OC1(c2ccc(F)cc2)CC1 54346808 MWFAWIYRJBMQMM-UHFFFAOYSA-N 152.168 1.807 0 30 ADAC in-vitro O[C@@]1(c2cccc(F)c2)CCNC1 64034107 REQRIBDNGWXWFI-JTQLQIEISA-N 181.210 1.007 0 30 ADAC O=C1CCC[C@@H]2SCCS[C@H]12 96328853 SSIHDNAJIHOYLM-JGVFFNPUSA-N 188.317 1.957 0 30 ADAC CCC(=O)[C@@](C)(Cl)C(C)=O 96336958 ITBVGGKWVCHDNY-ZETCQYMHSA-N 162.616 1.552 0 30 ADAC CN1[C@@H]2CCCC[C@H]21 100013384 AUKSCMCYMDCFAB-RNFRBKRXSA-N 111.188 1.243 0 30 ADAC CCSC(=S)NC 104582259 MNKSXVVWOZQGLR-UHFFFAOYSA-N 135.257 1.244 0 30 ADAC CCOC(=O)[C@@H]1CC[C@H](N)C[C@@H]1C 117304025 QFTXURHPRNEMEC-XHNCKOQMSA-N 185.267 1.313 0 30 ADAC OCC1(CO)C[C@@H]1c1ccccc1 196144924 VAXCXWNVPTZKLC-SNVBAGLBSA-N 178.231 1.145 0 30 ADAC C[Si](C)(C)c1ncco1 196328890 QBGHXHYNISNLDP-UHFFFAOYSA-N 141.246 1.220 0 30 ADAC CC(C)(C)C(=O)OCc1ncco1 231160618 KCPBTFZAEZFJMQ-UHFFFAOYSA-N 183.207 1.764 0 30 ADAC CC[C@@H]1CC=CC(=O)O1 32302778 PBTYTLMBTXXZJF-ZCFIWIBFSA-N 126.155 1.268 0 30 ADAC [O-][n+]1cccc2c3ccccc3[nH]c21 35636681 SKRPELZNUWSQRQ-UHFFFAOYSA-N 184.198 1.955 0 30 ADAC in-vitro Cn1cccc2c(C=O)cnc1-2 39060518 WOLIONMKOKDYLV-UHFFFAOYSA-N 160.176 1.337 0 30 ADAC CC(C)(C)[C@H](O)CCC(=O)O 43372803 FVWZWJFENZDATQ-ZCFIWIBFSA-N 160.213 1.258 0 30 ADAC O=C(O)COc1cccc(F)c1F 62610813 DMNRJXLJIOBMOR-UHFFFAOYSA-N 188.129 1.428 0 30 ADAC Br/C=C1/CCOC1 606249341 MMILCUFJGCPUID-HYXAFXHYSA-N 163.014 1.686 0 30 ADAC C1[C@H]2C[C@H]3C[C@@H]1OP(O2)O3 2265296171 ITRBZCAAXSQYAV-ROZKTPPKSA-N 160.109 1.580 0 30 ADAC CC(=O)Nc1ccc2cn(C)nc2c1 417969 IJXYGLYWHCSJRO-UHFFFAOYSA-N 189.218 1.532 0 30 ADAC Cc1cc(C(=O)C2CC2)ccn1 2525021 OTUZWMDCPSTOOF-UHFFFAOYSA-N 161.204 1.983 0 30 ADAC CCC(=O)OC[C@H](C)OC(=O)CC 5768309 KFNABOVSAPCOCY-ZETCQYMHSA-N 188.223 1.281 0 30 ADAC C[C@@H](O)[C@@H](C)OCC(C)(C)C 32218694 BUDPZWULIDBRBH-HTQZYQBOSA-N 160.257 1.818 0 30 ADAC C=CC(=O)OCCCc1ccco1 33611537 XEIFSOMSFBBKNY-UHFFFAOYSA-N 180.203 1.941 0 30 ADAC Oc1ccc(-c2cnccn2)cc1 34596019 PNSWNYYMDRNEFB-UHFFFAOYSA-N 172.187 1.849 0 30 ADAC OCC1=Cc2ccccc2C1 38864563 PHBJUSIBFHGBPC-UHFFFAOYSA-N 146.189 1.618 0 30 ADAC Cc1cc2ccccc2c(=O)n1C 38891860 KYCQKTHRLPJHOO-UHFFFAOYSA-N 173.215 1.847 0 30 ADAC CC(=O)C[C@H]1CC[C@H](C)O1 39069165 LFLJIWZCYFSSHZ-JGVFFNPUSA-N 142.198 1.533 0 30 ADAC CC(=O)[C@@H]1C[C@@H](CO)C1(C)C 39070286 RRFQMYCDTHUGSU-YUMQZZPRSA-N 156.225 1.230 0 30 ADAC CC(=O)N(C)c1cc(C)ccn1 39081994 LJPNTISIKJOTNO-UHFFFAOYSA-N 164.208 1.373 0 30 ADAC Cc1nc(CCC(C)C)c[nH]c1=O 39114278 ZIBRTDDEGNHYLY-UHFFFAOYSA-N 180.251 1.667 0 30 ADAC Cc1cc(CCCN)c(C)n1C 44282909 RXTUGOCSYFTTIS-UHFFFAOYSA-N 166.268 1.533 0 30 ADAC Cc1csc(C[C@@H]2CCNC2)n1 84343471 HZYKQHBMSLPRCS-QMMMGPOBSA-N 182.292 1.604 0 30 ADAC COC(=S)c1ccc([N+](=O)[O-])cc1 96328544 ZHYZXWCZPYKWBI-UHFFFAOYSA-N 197.215 1.917 0 30 ADAC COC(=O)[C@@H]1CCC[C@@H](C)C1 113407056 AWZWUAFNPBYDLB-HTQZYQBOSA-N 156.225 1.986 0 30 ADAC CCCCC(=O)[C@@H](C)N 126219227 IOASKAUMZNDEQD-ZCFIWIBFSA-N 129.203 1.093 0 30 ADAC CCOC(=O)CC[C@H](N)C(C)C 139347585 PBDRGNYDMSWKGQ-QMMMGPOBSA-N 173.256 1.313 0 30 ADAC CCO[C@H]1CCNCC1(C)C 222931100 OZASUIICEWISRM-QMMMGPOBSA-N 157.257 1.411 0 30 ADAC in-vitro C[C@H](O)c1c(F)cncc1F 306675813 ULPJPAKKTBZGSF-BYPYZUCNSA-N 159.135 1.413 0 30 ADAC NC(=S)c1coc(C2CCC2)n1 584880258 RAWDHAZNVIUKCY-UHFFFAOYSA-N 182.248 1.576 0 30 ADAC O=C1Nc2c(Cl)cccc2[C@H]1O 2021119 ZBVPMTYXTHDWJC-SSDOTTSWSA-N 183.594 1.326 0 30 ADAC COc1c(N)cc(C)c(N)c1C 5116211 BVWOHFHLLLPJLH-UHFFFAOYSA-N 166.224 1.476 0 30 ADAC COC1CC=CC1 5997767 KTHYNBDPCSXGSI-UHFFFAOYSA-N 98.145 1.351 0 30 ADAC in-vitro Cc1cnc2c(C(=O)O)cccc2n1 20438744 MLOAMCROUOUPRF-UHFFFAOYSA-N 188.186 1.636 0 30 ADAC CCC(=O)N(C)c1ccccc1N 36459017 INHBHUYKJITFKQ-UHFFFAOYSA-N 178.235 1.642 0 30 ADAC CC(=O)OCCCc1ccccn1 38613553 WJNAEONVLSWDTG-UHFFFAOYSA-N 179.219 1.577 0 30 ADAC O=C1CNc2c(Cl)cccc2N1 39017816 MZCZOGGMZQMPTI-UHFFFAOYSA-N 182.610 1.704 0 30 ADAC O=C(C1CC1)C1(Br)CC1 39055102 PGFLORCUNVRVKZ-UHFFFAOYSA-N 189.052 1.893 0 30 ADAC c1sc2ccn3cnc1c23 39079876 CNMCBPVKXXAGCL-UHFFFAOYSA-N 148.190 1.987 0 30 ADAC CCOC(=O)[C@H](F)C1(O)CCCC1 39112112 KWGFVVUXTOXTOW-ZETCQYMHSA-N 190.214 1.193 0 30 ADAC C=Cc1cccc(N2C(=O)C=CC2=O)c1 39383482 CGBJEUYTEGUTIK-UHFFFAOYSA-N 199.209 1.759 0 30 ADAC CSc1ccc(CO)s1 44198436 QZAYXCFFDGWOPL-UHFFFAOYSA-N 160.263 1.962 0 30 ADAC in-vitro CCOC(=O)[C@H](N)C[C@H]1CC=CCC1 44339132 BAGJXEUZMYNDOY-VHSXEESVSA-N 197.278 1.623 0 30 ADAC CC(=O)[C@@H]1O[C@@H]1C1CCCCC1 45796545 XKXHNCWRJIOPMU-VHSXEESVSA-N 168.236 1.923 0 30 ADAC Cc1cc([C@@H]2CCNC2)on1 82407650 UWQBOXVVGPLCRA-SSDOTTSWSA-N 152.197 1.060 0 30 ADAC OC[C@H]1CCO[C@@H]1c1ccccc1 86251652 KZNWVYVXVUJXCU-GHMZBOCLSA-N 178.231 1.757 0 30 ADAC in-vitro O=Cc1cnc(Cl)c(O)c1 95642391 JSIHSCCXRSXFOF-UHFFFAOYSA-N 157.556 1.253 0 30 ADAC COc1cccc2c1CCC(=O)O2 98179002 JUPBIJIFUZTSKA-UHFFFAOYSA-N 178.187 1.547 0 30 ADAC OCCCCCC(F)F 114123946 VVYYCUYDINGEMB-UHFFFAOYSA-N 138.157 1.804 0 30 ADAC NCc1ccc(OC(F)F)c(F)c1 118903558 NEJMLSCOCOBMGY-UHFFFAOYSA-N 191.152 1.886 0 30 ADAC in-vitro CCC[C@H](C(C)=O)[C@H](O)CC 139138281 NVGTWDAPVVDCRI-RKDXNWHRSA-N 158.241 1.763 0 30 ADAC CC(C)(C)OC(=O)N1CC=C[C@H](N)C1 238147053 ZXSCVNNZVDRAKW-QMMMGPOBSA-N 198.266 1.121 0 30 ADAC COC[C@@H]1CCNC1(C)C 258535951 NXNHLFQVXIJWGA-ZETCQYMHSA-N 143.230 1.021 0 30 ADAC NCc1cc2ncccc2o1 39051344 DCACSVZPNBEQDE-UHFFFAOYSA-N 148.165 1.287 0 30 ADAC Cc1cc2c(s1)CNC[C@@H]2O 39123395 QDEMMSKHNHDITQ-ZETCQYMHSA-N 169.249 1.193 0 30 ADAC CCC(=O)C(C)(F)C(=O)CC 39125459 OJNVSPJUBLBDQN-UHFFFAOYSA-N 160.188 1.673 0 30 ADAC C1=NCc2cc3ncoc3cc21 39128757 SYMWRHJOEIJOAF-UHFFFAOYSA-N 158.160 1.760 0 30 ADAC Cc1cocc1C(=O)N(C)C 39140731 MBPDLPUGMYGRFJ-UHFFFAOYSA-N 153.181 1.290 0 30 ADAC CC(C)Oc1cc(N)ccn1 43569489 DUISQAUONICSBN-UHFFFAOYSA-N 152.197 1.451 0 30 ADAC in-vitro NCCc1cc(Cl)nc(Cl)c1 44398045 HNDZKTONOLJBAA-UHFFFAOYSA-N 191.061 1.890 0 30 ADAC CC(C)[C@@](C)(Br)C(=O)O 59603282 LGRZFBRXALOYRJ-ZCFIWIBFSA-N 195.056 1.881 0 30 ADAC O=C(O)c1cnn2ccsc12 82853395 WJJBHMAIAOLPRZ-UHFFFAOYSA-N 168.177 1.094 0 30 ADAC CN(C)c1cnc2ccccn12 89201158 ICLNJUIMEDULSG-UHFFFAOYSA-N 161.208 1.400 0 30 ADAC Cc1oc(C)c(C(=O)O)c1S 125845942 BKCBCFWFDLVPCQ-UHFFFAOYSA-N 172.205 1.883 0 30 ADAC CCO[C@H](C(=O)O)C1CCCC1 147897554 YDFIWJFDKIVAOJ-QMMMGPOBSA-N 172.224 1.666 0 30 ADAC in-vitro C[C@@H]1C[C@H]1CCC(=O)O 201687578 YJGQHNPVLUMHHP-PHDIDXHHSA-N 128.171 1.507 0 30 ADAC CN(C)c1ncccc1S 221525056 GNFLAPCNSBEYOI-UHFFFAOYSA-N 154.238 1.436 0 30 ADAC OC[C@@H]1CCC[C@@H]2C[C@@H]12 306486026 WEFVLVDJOWTJDZ-GJMOJQLCSA-N 126.199 1.415 0 30 ADAC C[C@@H]1O[C@H](C)[C@@H](C(=O)O)[C@H]1C 307750910 LSYSGNQGDADILK-YTLHQDLWSA-N 158.197 1.131 0 30 ADAC O=C1CCC[C@@H]2O[C@H]2CC1 3122094 IUCLHDTXBOXKPX-YUMQZZPRSA-N 140.182 1.287 0 30 ADAC COc1ccc([C@H]2CCN2)cc1OC 20443053 ZUXWVJSNOFPURM-SECBINFHSA-N 193.246 1.738 0 30 ADAC in-vitro CC[C@@H](C)CN(C)[C@@H]1CCNC1 51783037 SYUMTBRSXXQGDJ-NXEZZACHSA-N 170.300 1.326 0 30 ADAC Cc1nc(C[C@@H](C)O)cs1 55294475 GMMOREOOANXLQX-RXMQYKEDSA-N 157.238 1.375 0 30 ADAC COC(=O)CC[C@H]1CCCC(=O)C1 76628578 WXQCUJQZHHWZLU-MRVPVSSYSA-N 184.235 1.699 0 30 ADAC C1CNC[C@@H]2C[C@@H]2C1 82411829 ZDBOYDPXSHAFFI-BQBZGAKWSA-N 111.188 1.006 0 30 ADAC CC1([C@@]2(C)C[C@@H]2N)CC1 87366479 MZOJCTLXKPJMNY-XPUUQOCRSA-N 125.215 1.524 0 30 ADAC COC(=O)C1=C[C@H]2C=C[C@H]1C2 100238131 ABYXLSPPPNXLTQ-BQBZGAKWSA-N 150.177 1.292 0 30 ADAC C[C@H]1C[C@@H]1CCCC(=O)O 212133293 HTMQXVHTLFEVDB-BQBZGAKWSA-N 142.198 1.897 0 30 ADAC COC1=NC(C)(C)COCC1 958749934 WSVDANGGBUWKPG-UHFFFAOYSA-N 157.213 1.230 0 30 ADAC Cc1nc(C)c(-c2ccnc(N)n2)o1 107531 RTZCCYRINZDPPB-UHFFFAOYSA-N 190.206 1.331 0 30 ADAC c1ccc2c(c1)C[C@@]1(CCNC1)O2 16698342 GUHDZSDMRIYDIV-LLVKDONJSA-N 175.231 1.354 0 30 ADAC C[C@H]1NCCc2cc(O)ccc21 26721570 WTTCKKHZWWAOHI-SSDOTTSWSA-N 163.220 1.599 0 30 ADAC CC(C)(C)C1=NO[C@H](CO)C1 34157224 QKZPPUZEXMEYMU-LURJTMIESA-N 157.213 1.170 0 30 ADAC OCCC1=CCCc2ncccc21 34499713 CMSASCQTYLICSP-UHFFFAOYSA-N 175.231 1.794 0 30 ADAC C[C@H](OC(C)(C)C)C(=O)O 34958097 LLCMVSMCAHTTFZ-YFKPBYRVSA-N 146.186 1.275 0 30 ADAC O=C1CCCC[C@@H]1CCO 38362858 CJIJOBJOWRXCFN-SSDOTTSWSA-N 142.198 1.128 0 30 ADAC Cc1[nH]c(C=O)c(C)c1F 39060828 GETRYOJTMQEAIQ-UHFFFAOYSA-N 141.145 1.583 0 30 ADAC COC(=O)[C@@H]1CC=C(C)C1 39087234 FVRKLKTXWHIYOR-SSDOTTSWSA-N 140.182 1.516 0 30 ADAC CC(C)Cc1ncccc1N 82408328 RGNYVEZHXXPKGM-UHFFFAOYSA-N 150.225 1.862 0 30 ADAC C[C@@H]1CC[C@H](N)C[C@H]1C 101632132 PKVFZJADFGHKEM-PRJMDXOYSA-N 127.231 1.770 0 30 ADAC in-vitro CN1CCOc2cc(O)ccc21 107120473 HQPAKPUZWRXNQS-UHFFFAOYSA-N 165.192 1.221 0 30 ADAC CC(C)(N)C[C@@H]1CCOC1 211785430 FOUBTEFGDZCAOT-ZETCQYMHSA-N 143.230 1.150 0 30 ADAC O[C@@H]1CC[C@H]2[C@H]3CC[C@H](C3)[C@H]21 306808885 QIBGUXADVFUERT-SQXHDICFSA-N 152.237 1.803 0 30 ADAC NC1(CO)CCC(C(F)F)CC1 950757526 ODEMXOMNGIJFIA-UHFFFAOYSA-N 179.210 1.132 0 30 ADAC CC(=O)[C@H]1CC(c2ccccc2)=NO1 340719 PVMHBTFGOMDWET-LLVKDONJSA-N 189.214 1.769 0 30 ADAC Cc1cc(C)c[n+](C)c1 967295 VLUJYLLZTZWVLO-UHFFFAOYSA-N 122.191 1.128 0 30 ADAC NCCCCNC1CCCCC1 1853553 XXCZIZBMFPDINL-UHFFFAOYSA-N 170.300 1.648 0 30 ADAC O[C@@H]1C[C@H]1c1ccccc1 23927555 ALZCLGLXXXRKLE-DTWKUNHWSA-N 134.178 1.535 0 30 ADAC CC(=O)OC12CCC(CC1)C2 38646257 RVIORAABVUOPRE-UHFFFAOYSA-N 154.209 1.882 0 30 ADAC NC1CCC(CF)CC1 39147384 PUADPFVHIOXSAD-UHFFFAOYSA-N 131.194 1.473 0 30 ADAC COc1ccc2[nH]ncc2c1C=O 59691071 KXBMOMPOFKJPGC-UHFFFAOYSA-N 176.175 1.384 0 30 ADAC O[C@]1(Cc2cccc(F)c2)CCNC1 82164388 NYDFCAJRPUFZDC-NSHDSACASA-N 195.237 1.093 0 30 ADAC in-vitro Cc1ncccc1CCCN 83268143 ZBTIXDYPGJOOLJ-UHFFFAOYSA-N 150.225 1.281 0 30 ADAC CCOC(C[C@@H]1CCCO1)OCC 96300621 ORWPGKLIZPXVFU-VIFPVBQESA-N 188.267 1.955 0 30 ADAC in-vitro C[C@H]1C[C@H]1CCCCN 705271826 YEBRZXZMOCCDMT-JGVFFNPUSA-N 127.231 1.771 0 30 ADAC CC1(C)Oc2c(O)cccc2[C@H]1O 5455572 CNFFSKAZCVPTPA-SECBINFHSA-N 180.203 1.597 0 30 ADAC CCCOC[C@H](C)OC[C@H](C)O 5835827 WEZPLQKRXDBPEP-IUCAKERBSA-N 176.256 1.199 0 30 ADAC C[C@H](CN)C1CCCC1 19726306 BFDSHANQIVLFPX-SSDOTTSWSA-N 127.231 1.771 0 30 ADAC O=c1c2c(nc3ccccn13)CCC2 29328985 DLEKPPJSDIKZAN-UHFFFAOYSA-N 186.214 1.183 0 30 ADAC CC[S@](=O)c1cc(C)on1 39113051 RSDDPSNYYMXAMG-SNVBAGLBSA-N 159.210 1.111 0 30 ADAC Cc1cnc([C@@H]2CCCC[C@@H]2N)[nH]1 39132683 VZSSPULJIRREIU-BDAKNGLRSA-N 179.267 1.703 0 30 ADAC Cc1cc(C)n(-c2ncc[nH]2)n1 45820685 SHHUOKMIBXJHMX-UHFFFAOYSA-N 162.196 1.212 0 30 ADAC Cc1cccc2c1[C@@H](N)CCO2 64034209 DSSUVKQMJDZIDG-QMMMGPOBSA-N 163.220 1.777 0 30 ADAC O=C1OC[C@H]2C[C@H]1[C@H]1CCC[C@H]21 103831784 JUANJZAFSKJFAL-HXFLIBJXSA-N 166.220 1.596 0 30 ADAC COc1cccc(N(C)C(=O)O)n1 143146166 VKSNXOGTCORBFE-UHFFFAOYSA-N 182.179 1.204 0 30 ADAC Cn1ncc(F)c1Br 307273255 VVHUJWQVOJTUSP-UHFFFAOYSA-N 178.992 1.322 0 30 ADAC NC[C@@H]1C(F)(F)C12CCC2 958644915 RBKYVWHIOYTUJO-YFKPBYRVSA-N 147.168 1.381 0 30 ADAC CC(=O)CCC[C@H](C)C(=O)O 21987956 SCTKRNGYRPVNQJ-LURJTMIESA-N 158.197 1.466 0 30 ADAC O=C1NCCc2[nH]c3ccccc3c21 34180351 LFBMTFQWORFEHB-UHFFFAOYSA-N 186.214 1.454 0 30 ADAC Cc1ccc(CNC[C@H](C)O)cc1C 34991570 YFCMMYPPRHQZQF-NSHDSACASA-N 193.290 1.774 0 30 ADAC CNc1cc(C(C)=O)ccc1O 45796510 ISOIKKDOUXGCSD-UHFFFAOYSA-N 165.192 1.637 0 30 ADAC O=Cc1cnc(F)c(Cl)c1 95761882 ZTEVEMWIUQJXBV-UHFFFAOYSA-N 159.547 1.687 0 30 ADAC O=C1N[C@@]23C=CC=C[C@]2(CCC3)O1 100247097 FXTJAIOBWZILFW-NXEZZACHSA-N 177.203 1.514 0 30 ADAC Cc1cnc(F)c([C@@H](C)N)c1 104523586 IBHZSRNMMAIXRE-ZCFIWIBFSA-N 154.188 1.549 0 30 ADAC CCOC(=O)[C@]12CCC[C@H]1C[C@@H](O)C2 238289253 AMOZJBQSKFLIRS-NGZCFLSTSA-N 198.262 1.491 0 30 ADAC CC(=O)[C@]12[C@H]3C[C@@H]4[C@H](CC[C@@H]41)[C@@H]32 306609723 YZRLLVJSLWGGDH-HQPKYVJOSA-N 162.232 1.868 0 30 ADAC c1cnc2c(c1)N1CCC[C@H]1CNC2 667560463 WITHGVJHTLYJCI-VIFPVBQESA-N 189.262 1.154 0 30 ADAC CC1=C(C)[C@@H]2N=C(N)S[C@@H]2C=C1 38537137 IYXRZNYNXUYVCX-SFYZADRCSA-N 180.276 1.691 0 30 ADAC c1ncc2cc3[nH]onc3cc12 39133610 FDYAIJBGZDKFKV-UHFFFAOYSA-N 159.148 1.704 0 30 ADAC C=Cc1scnc1C(=O)O 39134985 OGOCKNKCBDGGOT-UHFFFAOYSA-N 155.178 1.484 0 30 ADAC OC[C@@H]1C[C@@H]1Cc1ccccc1 59188557 WOIKQLZJBQULIH-QWRGUYRKSA-N 162.232 1.858 0 30 ADAC CCO[C@@H](CN)C1CCCCC1 85091250 SEAQETWCYWIZKO-JTQLQIEISA-N 171.284 1.931 0 30 ADAC CCCc1nnsc1C(C)=O 87224158 ADWPDEXJJKENCB-UHFFFAOYSA-N 170.237 1.693 0 30 ADAC N[C@@H](C(F)F)C1CCOCC1 87687618 BEQSWYCUEHQFCJ-ZCFIWIBFSA-N 165.183 1.005 0 30 ADAC OCCCCC1CC1 113593060 ZBSZQTUXBJZOLE-UHFFFAOYSA-N 114.188 1.559 0 30 ADAC in-vitro CN[C@H]1c2ccccc2C[C@H]1NC 205520022 WZNVLAUMNLRMIW-MNOVXSKESA-N 176.263 1.091 0 30 ADAC COc1ncnc2ccc(Cl)nc12 217064640 VUNSVSBURVCQKV-UHFFFAOYSA-N 195.609 1.687 0 30 ADAC CC(F)(F)C(C)(C)CO 390822044 SFXCMNDWWYEUHB-UHFFFAOYSA-N 138.157 1.660 0 30 ADAC CSCC1(C)CCNCC1 885265312 BUKZMNUFMKRFFL-UHFFFAOYSA-N 159.298 1.739 0 30 ADAC CCNCCC(C)C 2568135 TZTQUOTYYSUZNA-UHFFFAOYSA-N 115.220 1.642 0 30 ADAC O=C1CCC[C@H]2O[C@@H]2CC1 3122091 IUCLHDTXBOXKPX-HTQZYQBOSA-N 140.182 1.287 0 30 ADAC CNc1cc(OC)ccc1F 39088621 WVJLYSAXAFISSC-UHFFFAOYSA-N 155.172 1.876 0 30 ADAC Nc1c(F)ccc(Cl)c1O 39128142 XSTCIEBIZJDGAW-UHFFFAOYSA-N 161.563 1.767 0 30 ADAC CCOC(=O)N(CC)[C@@H](C)OC 39139214 XEVUSERCVWAONB-SSDOTTSWSA-N 175.228 1.457 0 30 ADAC NC1C[C@@H]2CC[C@H]2C1 66054792 RCJIJEPMHWIWEU-WDSKDSINSA-N 111.188 1.134 0 30 ADAC FC(F)(F)[C@@H]1CCNCC1(F)F 257818073 CNXFKNDRHQKZPA-SCSAIBSYSA-N 189.127 1.794 0 30 ADAC O=C(O)[C@@H]1CCC[C@@H]2C[C@H](O)CC[C@@H]21 260014891 KOXKKMGRIJEISW-DOLQZWNJSA-N 198.262 1.648 0 30 ADAC F[C@@H]1CNCc2ccccc2C1 1433197 XVQUOOXMNLIXQB-JTQLQIEISA-N 165.211 1.670 0 30 ADAC CC(=O)O[C@H](C)c1ccco1 2387084 WOYASPSVTWXGJJ-ZCFIWIBFSA-N 154.165 1.904 0 30 ADAC c1ccc2c(c1)NC[C@H]1COCCN21 38973821 QAJYBQDPXJVWIK-VIFPVBQESA-N 190.246 1.317 0 30 ADAC N=Cc1ccc(C(=O)O)cc1 39066013 GGKJFWNXTXYBQZ-UHFFFAOYSA-N 149.149 1.382 0 30 ADAC COC(=O)NCc1cccc(F)c1 39126181 KVSVLYHEUMWSHY-UHFFFAOYSA-N 183.182 1.682 0 30 ADAC Cc1c[nH]c(-c2ccco2)n1 41167076 HSTJUBSCKVWPIR-UHFFFAOYSA-N 148.165 1.978 0 30 ADAC Cc1cc(F)cc2c1CCNC2 52095211 HXLFMRGWHPGVRP-UHFFFAOYSA-N 165.211 1.780 0 30 ADAC CC(=O)/N=c1\[nH]c2cccc(C)c2[nH]1 59113661 HBRJQEOSLYMRTN-UHFFFAOYSA-N 189.218 1.252 0 30 ADAC c1ncc([C@H]2CCCCN2)cn1 62772345 VEDOGBLDKCMJKM-SECBINFHSA-N 163.224 1.291 0 30 ADAC Clc1nc2c(s1)CNCC2 95628667 ZVTIALAYYXGFTN-UHFFFAOYSA-N 174.656 1.442 0 30 ADAC Cc1cc(CCC(N)=O)ccc1O 96328559 YXMSCDYZCRMICZ-UHFFFAOYSA-N 179.219 1.119 0 30 ADAC CCc1cc(S)nc(S)n1 98209846 CQZSQOQRZSHCIM-UHFFFAOYSA-N 172.278 1.616 0 30 ADAC Cc1nc([C@@H](C)O)co1 238850634 CFJNJCCRNSRJBE-SCSAIBSYSA-N 127.143 1.036 0 30 ADAC in-vitro CC1(C)CNC[C@](C)(C(F)(F)F)O1 238857055 XXXPQHCXUSSDHK-SSDOTTSWSA-N 197.200 1.706 0 30 ADAC in-vitro CC(C)c1ncc2c(n1)CNC2 40543398 OFKJXXHMTFYOSS-UHFFFAOYSA-N 163.224 1.203 0 30 ADAC COC(=O)CC(C)(C)C1CC1 59686810 VLAPDKFWDLHLKN-UHFFFAOYSA-N 156.225 1.986 0 30 ADAC O[C@@H]1CC[C@H]2COCC[C@H]2C1 76591698 UUEJVLZPIKOXDU-XHNCKOQMSA-N 156.225 1.184 0 30 ADAC C[C@@H]1C[C@@]1(CN)c1cccs1 76596181 DSAODKWYCRULIU-APPZFPTMSA-N 167.277 1.984 0 30 ADAC C1CNCC2(C1)CSC2 82409325 RLQNCQMKVKCRBT-UHFFFAOYSA-N 143.255 1.103 0 30 ADAC N[C@@H]([C@@H]1CCCOC1)C(F)(F)F 82670878 YXTAPHVTDKXUOJ-RITPCOANSA-N 183.173 1.303 0 30 ADAC NC(=O)[C@@H]1CCCN1c1ccccc1 101331161 QYRXZLMOIBPKTJ-JTQLQIEISA-N 190.246 1.141 0 30 ADAC CN(C)C[C@@]1(C)CCC[C@@H]1N 134947719 MVXOYNMHNQKXHM-DTWKUNHWSA-N 156.273 1.066 0 30 ADAC CC(C)[C@H]1CN[C@H]1C(C)C 219188597 WWLNAMPNLITESQ-BDAKNGLRSA-N 141.258 1.886 0 30 ADAC COc1cc2c(cc1F)C(=O)NC2 223019781 VFPSAKHLNPGEIY-UHFFFAOYSA-N 181.166 1.078 0 30 ADAC C[C@@H](NC1CCC(N)CC1)C(F)F 228512013 KZABDUWNGQIHKX-JECWYVHBSA-N 192.253 1.500 0 30 ADAC CCc1nc(OC)ccc1C(=O)O 238280096 DZHHRFKVQVVHTO-UHFFFAOYSA-N 181.191 1.351 0 30 ADAC O=C(O)[C@H]1[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42 238856134 UXKUWKVUGVNIHW-RFVOLVCLSA-N 190.242 1.465 0 30 ADAC in-vitro FC(F)c1nccn1Br 299754852 ZYQHLHFSCQLJQY-UHFFFAOYSA-N 196.982 1.979 0 30 ADAC O=C(n1cccn1)C(F)(F)F 5705288 INDDUZGKAYXNIT-UHFFFAOYSA-N 164.086 1.086 0 30 ADAC CO[C@H]1Cc2ccccc2[C@@H]1N 19257267 IGDBSYLULISNJI-UWVGGRQHSA-N 163.220 1.258 0 30 ADAC CC(C)[C@@H]1CC(=O)CS1 32188468 ZMMJGZLCIJRYDL-ZETCQYMHSA-N 144.239 1.717 0 30 ADAC in-vitro CCOC(=O)c1ccccc1OCO 33505678 AUYJJTVZTXEPIK-UHFFFAOYSA-N 196.202 1.192 0 30 ADAC CC(C)OCC(=O)OC(C)C 37597655 IPIPONKOIUEBFX-UHFFFAOYSA-N 160.213 1.363 0 30 ADAC CC(=O)C[C@@H]1CC[C@@H](C)O1 39069166 LFLJIWZCYFSSHZ-SFYZADRCSA-N 142.198 1.533 0 30 ADAC C[C@@H]1Nc2ccc(N)cc2NC1=O 39114081 IGXSHOLMHOPGEQ-YFKPBYRVSA-N 177.207 1.021 0 30 ADAC Nc1cc(C2CC2)ns1 39118499 ALIGVNQXFQQEKM-UHFFFAOYSA-N 140.211 1.603 0 30 ADAC C[C@H](O)CCOC(C)(C)C 44226362 FXMSTCZCFZLJTC-ZETCQYMHSA-N 146.230 1.572 0 30 ADAC CSc1cncs1 78102328 ZWTDHPVYKALJKN-UHFFFAOYSA-N 131.225 1.865 0 30 ADAC CC(C)(C)OC(=O)[C@@H]1CCCCCN1 80989706 BJYRCNMUNXPDKL-VIFPVBQESA-N 199.294 1.860 0 30 ADAC O=C(O)/C=C/c1cccc2c1CCO2 104374101 FHTSAGOARGRHBB-SNAWJCMRSA-N 190.198 1.719 0 30 ADAC C[S@@](=N)(=O)N1CCCCC1 137362195 ALYSVHJJDQLEHR-JTQLQIEISA-N 162.258 1.064 0 30 ADAC C#Cc1cccc(C(=O)O)c1C 141383590 ZBZLFLYQOWRDAF-UHFFFAOYSA-N 160.172 1.675 0 30 ADAC CCOC(=O)[C@H]1C2CCC(CC2)[C@H]1N 261038689 CFRDVZHAVFJIFL-HORUIINNSA-N 197.278 1.313 0 30 ADAC CCC1(c2ccccc2)CNC1 2029457 BGAVUZCQVCIEHP-UHFFFAOYSA-N 161.248 1.938 0 30 ADAC in-vitro CN(C)[C@H](N)c1ccccc1 26442245 GJMXMWMVAIFNRI-VIFPVBQESA-N 150.225 1.206 0 30 ADAC Cc1c[nH]c(C=O)c1CCC(=O)O 34490706 NUGJBBOAUVVKHE-UHFFFAOYSA-N 181.191 1.153 0 30 ADAC CCCN1CCN(CCC)CC1 39113745 IVMKBBDVVDYGPS-UHFFFAOYSA-N 170.300 1.424 0 30 ADAC C=Cc1ccc(S(C)(=O)=O)cc1 60148243 BFMBTATYOXZSJD-UHFFFAOYSA-N 182.244 1.733 0 30 ADAC Cc1ccccc1[C@@H]1NCC[C@@H]1O 82398190 YSQNCOYDFIZQNN-QWRGUYRKSA-N 177.247 1.390 0 30 ADAC CC[C@H](C)c1nc(N)no1 82539046 VUQAASCCQZTWOG-BYPYZUCNSA-N 141.174 1.165 0 30 ADAC C1=CC2=C3CC4=C([C@@H]2N=C1)[C@H]34 96341686 OCKIMODCXQMMBG-PSASIEDQSA-N 141.173 1.636 0 30 ADAC O[C@@H]1CCCC[C@@H]1[C@H]1CCCN1 238854524 OEMWXHAJDDYVBK-OPRDCNLKSA-N 169.268 1.290 0 30 ADAC in-vitro Nc1cnc2c(F)cccc2n1 259878153 YFMBNGARZGVVQR-UHFFFAOYSA-N 163.155 1.351 0 30 ADAC CC(C)(C)[C@@H]1CC[C@H](CN)O1 306339010 JHWSPDGBPNLQEF-SFYZADRCSA-N 157.257 1.539 0 30 ADAC Nc1cc(Cl)cc(N)c1N 1585536 JIGLHKJLEWNHSS-UHFFFAOYSA-N 157.604 1.087 0 30 ADAC CCC(C)(C)C(=O)S 2572607 HTHVOKUQFTYCBV-UHFFFAOYSA-N 132.228 1.879 0 30 ADAC CNc1ccccc1N(C)C 32181556 BXBFTMKSQSKHMF-UHFFFAOYSA-N 150.225 1.794 0 30 ADAC Nc1ncccc1OCC(F)F 37755391 VNFZFHQLJXAEQP-UHFFFAOYSA-N 174.150 1.308 0 30 ADAC COC(=O)[C@@H]1CCC[C@@H](C)C1=O 38350374 HRTRUKWLGPJUOM-RNFRBKRXSA-N 170.208 1.165 0 30 ADAC CCN1C[C@@H]2CCCC[C@@H]2[C@@H]1CN 38655244 YYSSMFOAHVIONA-DCAQKATOSA-N 182.311 1.456 0 30 ADAC CC(=O)C1=CCCC=C1 39068076 HWODCYBCRDCIIS-UHFFFAOYSA-N 122.167 1.852 0 30 ADAC CCCN(C(C)=O)c1cnoc1C 39126153 HUIOIMHEPWXDDZ-UHFFFAOYSA-N 182.223 1.746 0 30 ADAC CSc1ccc(C(=O)[C@H](C)N)cc1 39135087 ALJPNMZAEMRZMJ-ZETCQYMHSA-N 195.287 1.938 0 30 ADAC Cc1ccnc(C(C)(C)O)c1 39326075 JEMARLRZQMPEEW-UHFFFAOYSA-N 151.209 1.617 0 30 ADAC CSc1ccccc1CCN 39373583 HUPMTHPVTFZUPF-UHFFFAOYSA-N 167.277 1.910 0 30 ADAC CCc1nc(C)c(CC(=O)O)c(C)n1 40543602 SZBKXQTZUBLOHE-UHFFFAOYSA-N 194.234 1.283 0 30 ADAC C[C@@H]1OC(C)(C)O[C@]1(C)C(=O)O 82113134 UQNTZJDBGGGJQK-XNCJUZBTSA-N 174.196 1.001 0 30 ADAC CCc1cccnc1C=O 198663370 BNZRFOCCHRVVFF-UHFFFAOYSA-N 135.166 1.457 0 30 ADAC Nc1cccc2c1NC(=O)CCC2 212659981 LRZAEVXRGLACDE-UHFFFAOYSA-N 176.219 1.544 0 30 ADAC O=C1CC[C@H]1C1CCC1 238854255 NDTULJBEFFHUSE-ZETCQYMHSA-N 124.183 1.766 0 30 ADAC in-vitro Cc1cccc(C[C@@](C)(O)[C@@H](C)N)c1 306434262 ZKIJDFJYDZBELF-ZYHUDNBSSA-N 193.290 1.636 0 30 ADAC Cn1ccc(C(C)(F)F)n1 536955966 WMOUDLHHIDFZLM-UHFFFAOYSA-N 146.140 1.532 0 30 ADAC O=C(O)C1([C@@H]2CCCO2)CCC1 686746525 LYIGLFGQVNFASQ-ZETCQYMHSA-N 170.208 1.420 0 30 ADAC CCCSc1nc(N)ns1 2506768 DNAVFDCATYUWPG-UHFFFAOYSA-N 175.282 1.622 0 30 ADAC CCN(C(C)=O)c1ccc(C)c(N)c1 5316596 DAOVJXMODJTKDC-UHFFFAOYSA-N 192.262 1.950 0 30 ADAC CCOC(=O)[C@@H]1CC1(C)C 5650629 OMQDMPAJKBUQSL-LURJTMIESA-N 142.198 1.596 0 30 ADAC CC(=O)Cc1cccn1C 39068805 VFZLKUNIPRQBKN-UHFFFAOYSA-N 137.182 1.157 0 30 ADAC CN1CC(C)(C)N(C)C(C)(C)C1 39113796 DXNKOCJWMTXRIK-UHFFFAOYSA-N 170.300 1.421 0 30 ADAC COC(=O)[C@H](C)CSC(C)=O 56961833 ODXYWRPJDYJIPT-RXMQYKEDSA-N 176.237 1.075 0 30 ADAC Nc1ccc2c(c1)O[C@H](C(=O)O)CC2 95642114 QDOPZEZNIWUSFG-QMMMGPOBSA-N 193.202 1.047 0 30 ADAC CCC1=C(C(=O)O)CCCO1 96301148 ZYTARHXIOFZCHV-UHFFFAOYSA-N 156.181 1.546 0 30 ADAC in-vitro COC(=O)c1cccc(CO)c1C 201375698 CFXOTZVREXJKQN-UHFFFAOYSA-N 180.203 1.274 0 30 ADAC COC(=O)C[C@@H]1CCNCC1(C)C 213204677 WMUGBZYJCOMHOD-QMMMGPOBSA-N 185.267 1.185 0 30 ADAC N[C@@]12C[C@H]3C[C@H](C[C@H]1C3)C2 307468775 NGGRFWRIBLQVEP-WTPCLMDXSA-N 137.226 1.524 0 30 ADAC CCCCCN(C)C 2169383 IDFANOPDMXWIOP-UHFFFAOYSA-N 115.220 1.738 0 30 ADAC Nc1ccc(C(=O)O)c(F)c1Cl 2598959 ZHBRTCWFSZTXRS-UHFFFAOYSA-N 189.573 1.760 0 30 ADAC O=C(O)C1(CC(F)(F)F)CC1 34115480 XCAJYDOKTOEOIA-UHFFFAOYSA-N 168.114 1.804 0 30 ADAC C[C@@H](O)c1cnccc1Cl 34213826 YEAHSGXGXCOVHG-RXMQYKEDSA-N 157.600 1.788 0 30 ADAC NC[C@@H](N)c1ccc2ncccc2c1 44470393 XEQWIGYDPOMOFT-SNVBAGLBSA-N 187.246 1.193 0 30 ADAC in-vitro COC[C@H](N)c1cccc(Cl)c1 44569072 JFLYWANSRJBTLV-VIFPVBQESA-N 185.654 1.986 0 30 ADAC in-vitro O=C(O)[C@@H]1C[C@H]1C1CCCC1 51690473 ZRBBKMRFKSYVAN-JGVFFNPUSA-N 154.209 1.897 0 30 ADAC C[C@@H](N)c1cccc(-n2ccnc2)c1 71790722 IXPMKBMVQBDDBE-SECBINFHSA-N 187.246 1.892 0 30 ADAC in-vitro Fc1ccc([C@@H]2CCNC2)cn1 74337996 YRCLEFLZNSOPLT-MRVPVSSYSA-N 166.199 1.298 0 30 ADAC C[C@H]1C[C@H](N)CCS1 75524148 RLOPZAYMZJSOKM-NTSWFWBYSA-N 131.244 1.229 0 30 ADAC O=C(O)c1cc2ccsc2c(=O)[nH]1 75597572 DWNVRIUKTJNJEI-UHFFFAOYSA-N 195.199 1.288 0 30 ADAC in-vitro CO[C@]1(CN)CCC(C)(C)C1 87773841 GZMVOVLQRWYJAY-SECBINFHSA-N 157.257 1.540 0 30 ADAC C1=C[C@H]2CCC[C@@H](C1)N2 104617593 ODYAYVUDAZHKHK-JGVFFNPUSA-N 123.199 1.457 0 30 ADAC C[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O 105281537 YZBOGUZXKOTDJI-XAMCCFCMSA-N 154.209 1.753 0 30 ADAC CC1(C)O[C@@H]2C[C@@]3(C)C[C@@H](O2)[C@@H]13 113823196 SHTFZHTWSLHVEB-BDNRQGISSA-N 168.236 1.936 0 30 ADAC CCOC(=O)C1(F)CCOCC1 238301629 NUSNSBTVNVVCRQ-UHFFFAOYSA-N 176.187 1.068 0 30 ADAC Cc1c(C(F)(F)F)ccnc1CO 238458730 LEZFSGGNVLORMP-UHFFFAOYSA-N 191.152 1.901 0 30 ADAC C[C@]1(CCN)CC1(Cl)Cl 238855040 QFULRTHOYNSXGO-YFKPBYRVSA-N 168.067 1.919 0 30 ADAC C1CC2(C1)CN[C@@H]2C1CC1 238855439 RTYXDENOFYQFEV-MRVPVSSYSA-N 137.226 1.539 0 30 ADAC in-vitro O=C(O)[C@H]1CCC[C@H](C2CC2)O1 307246339 XSXHYWGHIZYMJF-HTQZYQBOSA-N 170.208 1.419 0 30 ADAC O=C1C2(CCC2)C(=O)C12CCC2 5133481 VFHGYGWDEXAIAE-UHFFFAOYSA-N 164.204 1.479 0 30 ADAC CC[C@H]1CCCCN(C)C1=O 5932944 TWJZVJYUCAHEGB-QMMMGPOBSA-N 155.241 1.655 0 30 ADAC C[C@@H](N)CN(C)Cc1ccccc1 19398802 AVTMHOATGUADSI-SNVBAGLBSA-N 178.279 1.466 0 30 ADAC in-vitro CC(C)(C)c1cncc(=O)[nH]1 44120417 ZMWJGWQRCKCUDK-UHFFFAOYSA-N 152.197 1.067 0 30 ADAC N[C@@H](Cc1ccccn1)c1ccccn1 75601358 AYQJDJKPACQLKR-NSHDSACASA-N 199.257 1.719 0 30 ADAC O=Cc1coc(Cl)n1 95642423 IBLNEKZYAQOCJJ-UHFFFAOYSA-N 131.518 1.141 0 30 ADAC O=Cc1ccc2c(c1)CCC2=O 95830122 KIUKVUJKLMHCNP-UHFFFAOYSA-N 160.172 1.628 0 30 ADAC C[S@](=N)(=O)c1ccccc1CN 306342721 HTYCUTMQDBIENG-LBPRGKRZSA-N 184.264 1.181 0 30 ADAC C[C@]1(C(=O)O)C[C@@H]1C(F)(F)F 306399641 MVNRGPSCFHXBBA-UCORVYFPSA-N 168.114 1.660 0 30 ADAC COCc1cc(F)c(C=O)c(F)c1 307036235 YGKIXUFDMFCFCL-UHFFFAOYSA-N 186.157 1.924 0 30 ADAC CCCC/C=C/C(=O)OC 1765597 IQQDLHGWGKEQDS-VOTSOKGWSA-N 142.198 1.906 0 30 ADAC endogenous,in-man CC(C)N1Cc2cccc(N)c2C1 11730926 APJPGQBMXQDZDA-UHFFFAOYSA-N 176.263 1.993 0 30 ADAC CCCC[C@H](O)CC(=O)OC 32149918 XSRWENVOBJMPPL-ZETCQYMHSA-N 160.213 1.101 0 30 ADAC CCOC(=O)c1ccccc1NO 34091449 ZWGLDZCXDAKIFM-UHFFFAOYSA-N 181.191 1.664 0 30 ADAC O[C@@H](c1ccc[nH]1)C(F)(F)F 36437822 KHICFDIULXLQAY-YFKPBYRVSA-N 165.114 1.610 0 30 ADAC in-vitro O=Cc1cnc2occc2c1 39050895 DVCYSWDDJAHDID-UHFFFAOYSA-N 147.133 1.640 0 30 ADAC c1ccc(-n2cnc3ncncc32)nc1 39117142 ZXLXGCSHJLRMEK-UHFFFAOYSA-N 197.201 1.211 0 30 ADAC O=C(O)CC1(C2CC2)CC1 82410317 FTUJHABUXCRDIF-UHFFFAOYSA-N 140.182 1.651 0 30 ADAC Nc1cc2c(cc1S)OCO2 82728824 FOKRECJRSSWYCI-UHFFFAOYSA-N 169.205 1.286 0 30 ADAC CC(=O)c1cccc([C@@H](C)N)c1 104522006 SGZDPFWWMLLGAS-SSDOTTSWSA-N 163.220 1.909 0 30 ADAC COC(=O)c1cccc(F)c1S 238403131 VROFNLLUACLZFL-UHFFFAOYSA-N 186.207 1.901 0 30 ADAC CO[C@]1(C(=O)O)C[C@@H](C)C[C@@H](C)C1 251789867 FWGPCZVRPOMYDY-MBTKJCJQSA-N 186.251 1.912 0 30 ADAC Cc1nc(F)cc(Cl)n1 575597654 OKDHCBRGRWHJBY-UHFFFAOYSA-N 146.552 1.578 0 30 ADAC C[C@@H]1CC(C)(C)CCC(=O)N1 1844027 CSADMOJHKAPLRK-SSDOTTSWSA-N 155.241 1.701 0 30 ADAC O=C(O)Cc1ccc(F)c(O)c1 13511378 SRWPTQILYBZQDE-UHFFFAOYSA-N 170.139 1.158 0 30 ADAC CC(=O)N[C@H]1CC(=O)c2ccccc21 36456123 UWLRPXYSWRKGTA-JTQLQIEISA-N 189.214 1.450 0 30 ADAC C1CO[C@]2(CCCNCC2)SC1 39325864 KGZDQNIVBKMSKB-SECBINFHSA-N 187.308 1.610 0 30 ADAC CCN(C)Cc1cc(F)ccc1CN 82864964 UYAMHERXRGLYHD-UHFFFAOYSA-N 196.269 1.736 0 30 ADAC CCOC(=O)c1nsc(Cl)n1 84326804 ZIWPNSPYXAPZCU-UHFFFAOYSA-N 192.627 1.368 0 30 ADAC CC1(C)OC2(CO)CCC1CC2 196738110 VQVMQGQKIHRZQF-UHFFFAOYSA-N 170.252 1.717 0 30 ADAC O=C(O)[C@@H]1C[C@@H]2C[C@@H]2[C@H]2C[C@@H]12 263589567 NFJKPPMBDMZUKU-TVNFTVLESA-N 152.193 1.363 0 30 ADAC C[C@H]1CNc2cnccc2NC1=O 306202506 WINDCLVBRARWJC-LURJTMIESA-N 177.207 1.082 0 30 ADAC O[C@H](CC[C@H]1CO1)c1ccccc1 616582296 LEPCIFRJHUUARG-WDEREUQCSA-N 178.231 1.899 0 30 ADAC Cc1ccc(-c2noc(N)n2)cc1 1514571 KDFPLANNPDPZTN-UHFFFAOYSA-N 175.191 1.627 0 30 ADAC in-vitro COC(=O)CNC1CCCCC1 19885679 AGQPELVTVMBVBI-UHFFFAOYSA-N 171.240 1.082 0 30 ADAC CCn1cnc2cnccc21 24409625 PHSCKURJDFJLNR-UHFFFAOYSA-N 147.181 1.451 0 30 ADAC CCOC(=O)[C@H](N)CC1CCCCC1 34444994 NYJXAHCVTRDWEF-SNVBAGLBSA-N 199.294 1.847 0 30 ADAC CC(C)CCc1cc(N)n(C)n1 36938161 YMQYSAZILLWGFS-UHFFFAOYSA-N 167.256 1.591 0 30 ADAC in-vitro C[C@H]1CC=CO1 38265077 WRWGLRHYWHYHJG-YFKPBYRVSA-N 84.118 1.309 0 30 ADAC CC(C)[C@@H](C)C[C@H](N)C(=O)O 39018224 VBGFCDFZIZPMLN-BQBZGAKWSA-N 159.229 1.081 0 30 ADAC CC(C)[C@@H]1C=Nc2ccnn2C1 39103862 KPFKHZHSBULGOI-MRVPVSSYSA-N 163.224 1.871 0 30 ADAC NC(=O)[C@H]1CC[C@@H]2CCC[C@H]21 39111584 HNZORCDUEHMQPP-RNJXMRFFSA-N 153.225 1.298 0 30 ADAC CC(C)c1cc(O)no1 39616791 WKKVFNUVMXLZDZ-UHFFFAOYSA-N 127.143 1.504 0 30 ADAC CC(C)OCc1ccc(N)nc1 50831819 MTRRVZKEXCYKPW-UHFFFAOYSA-N 166.224 1.589 0 30 ADAC OC1(c2c(F)cccc2F)CC1 54346207 SRUNPIFYQNAODL-UHFFFAOYSA-N 170.158 1.946 0 30 ADAC O=C(O)[C@H]1COC[C@@H]1c1ccccc1 66351430 RUOOGZAGKZOJQK-ZJUUUORDSA-N 192.214 1.501 0 30 ADAC CC1(C)CNc2cccnc2N1 83119869 DGHNWIGKTHOOEV-UHFFFAOYSA-N 163.224 1.698 0 30 ADAC NC[C@@H](F)C1CCCCC1 107257568 KTDQWZARNJZURK-MRVPVSSYSA-N 145.221 1.864 0 30 ADAC O=C(O)c1ncn2c(Cl)cccc12 107318108 ULQAOFWUUCVCRN-UHFFFAOYSA-N 196.593 1.686 0 30 ADAC CC/C=C\[C@@H]1CCCN1 212073616 LICBEBNJBCDRCR-QIUOEGRZSA-N 125.215 1.705 0 30 ADAC Cc1nc2cc(Cl)ncc2n1C 213605120 UKJLRQZBQACCBG-UHFFFAOYSA-N 181.626 1.930 0 30 ADAC COC(=O)c1ccc(C2CC2)nc1 238397592 VUSMPJKNLRIFDS-UHFFFAOYSA-N 177.203 1.746 0 30 ADAC CCSc1ccc(N)nn1 21300763 KQOKIRODXNMOMV-UHFFFAOYSA-N 155.226 1.171 0 30 ADAC C[C@@H]1C(=O)N[C@@H]2CC[C@H]1C2(C)C 32130931 ZEZBZQZPUUZEGC-XLPZGREQSA-N 167.252 1.557 0 30 ADAC CC(C)(C)[C@H]1OC(=O)[C@@H]2CCCN21 34618519 FUMQATWTNPOQKF-IONNQARKSA-N 183.251 1.380 0 30 ADAC NCCCCC/C=C/CCC(=O)O 38632677 OLESZPAIEMMCPW-DUXPYHPUSA-N 185.267 1.927 0 30 ADAC CC(=O)c1c(C)nc(C)n1C 39069814 PMPCLPHTYZQVSF-UHFFFAOYSA-N 152.197 1.240 0 30 ADAC CC[S@@](=O)c1cc(C)on1 39113050 RSDDPSNYYMXAMG-JTQLQIEISA-N 159.210 1.111 0 30 ADAC CCCCCC[C@@H]1CNCCN1 39113801 YLGXUGLWJZZSEG-SNVBAGLBSA-N 170.300 1.518 0 30 ADAC c1coc(-c2nnc3ncccc3n2)c1 39117327 PZWCBYWLTXRMCP-UHFFFAOYSA-N 198.185 1.680 0 30 ADAC Cc1cc(N)cc(N)c1Cl 39135260 POLZUHOGAGOUDM-UHFFFAOYSA-N 156.616 1.813 0 30 ADAC NCc1c[nH]nc1-c1cccc(F)c1 82636572 FKLOOHRTPTXWKO-UHFFFAOYSA-N 191.209 1.675 0 30 ADAC Cc1csc(CC2(N)CCC2)n1 87398118 GFJREXZBPURNGY-UHFFFAOYSA-N 182.292 1.875 0 30 ADAC CCOC(=O)C1=C(C)NC=C[C@@H]1C 100045549 UNUQCUIGUVIOIK-ZETCQYMHSA-N 181.235 1.577 0 30 ADAC N[C@H]1CCOc2nc(Cl)ccc21 238607701 OWGRGGCFKHLTEM-LURJTMIESA-N 184.626 1.517 0 30 ADAC CC[C@@]1(C)NCCC1(F)F 258460285 GYRWLDGDPRSLOL-ZCFIWIBFSA-N 149.184 1.784 0 30 ADAC NC[C@@H](c1ccc[nH]1)C(F)(F)F 110298 MELZBDZZXYFOEF-YFKPBYRVSA-N 178.157 1.619 0 30 ADAC C=COC(=O)CCCCC(=O)O 5194118 PRQREXSTQVWUGV-UHFFFAOYSA-N 172.180 1.318 0 30 ADAC CC[C@](C)(CC(=O)O)CC(=O)OC 5599435 MPZVITRUKTWADX-SECBINFHSA-N 188.223 1.441 0 30 ADAC c1nc(C[C@H]2CCCCN2)c[nH]1 27629150 DLZVJIHUEYGTJF-MRVPVSSYSA-N 165.240 1.094 0 30 ADAC O=C1C[C@H]2C[C@@H](O1)[C@@H]1CCC[C@@H]21 31361392 MHCQWHPTAZHNSX-BZNPZCIMSA-N 166.220 1.738 0 30 ADAC Nc1ccc(C(=O)O)s1 38803866 YZRVTSCLFRCFPW-UHFFFAOYSA-N 143.167 1.029 0 30 ADAC COCN(C(=O)OC)C(C)(C)C 39139155 NPBUYZLWXLJMNJ-UHFFFAOYSA-N 175.228 1.457 0 30 ADAC Cc1c(O)c(C=O)cc2c1OCO2 39168536 BLOUTYQUGHUFFJ-UHFFFAOYSA-N 180.159 1.242 0 30 ADAC CC(C)(C)OC[C@@H]1CCCN1 43496587 VWXSCKOHAKPRKK-QMMMGPOBSA-N 157.257 1.554 0 30 ADAC Cn1cc(C[C@@H]2CCCC2=O)cn1 50540480 CWVHSFMUOWVVRX-VIFPVBQESA-N 178.235 1.332 0 30 ADAC C1CC1CC1CNC1 51690860 LIGXSKXJILSUJT-UHFFFAOYSA-N 111.188 1.006 0 30 ADAC CC1(C)C[C@]1(C)C(=O)O 76572031 CCIGAUXGHSUZMV-SSDOTTSWSA-N 128.171 1.507 0 30 ADAC CC(C)C[C@H]1COCC[C@H]1N 82405893 DNVHEEWSSDVGKP-DTWKUNHWSA-N 157.257 1.396 0 30 ADAC NC[C@@H]1C[C@@H]1C(F)(F)F 95774492 YBEXADVXCHNUQP-IMJSIDKUSA-N 139.120 1.144 0 30 ADAC O[C@@H]1COC2(CCCCC2)C1 139501259 RSNSZCNWYDKPMG-QMMMGPOBSA-N 156.225 1.471 0 30 ADAC CC1=Nc2ccncc2NC(=O)C1 143569460 QAVWDOWVKUIBRQ-UHFFFAOYSA-N 175.191 1.516 0 30 ADAC CC1(CCCN)CC1 238171549 YHXCFPMSOIXPTP-UHFFFAOYSA-N 113.204 1.525 0 30 ADAC Nc1ccc(N2CCC(F)(F)C2)cn1 238647602 DRRNXQCEATWZML-UHFFFAOYSA-N 199.204 1.509 0 30 ADAC C1=NN=Cc2cc1ccn2 1606662 BPKAYTUSWZNWIA-UHFFFAOYSA-N 131.138 0.848 0 30 ADAC CCc1cnc(CC)c(C)n1 2010484 RJIREWQSLPRZFG-UHFFFAOYSA-N 150.225 1.910 0 30 ADAC endogenous,in-man CC1(CN)Cc2ccccc2C1 3804746 JOLKQWPKJFRPOU-UHFFFAOYSA-N 161.248 1.750 0 30 ADAC OC(=S)C(F)(F)F 5112648 HLDPDUFAJCWOBX-UHFFFAOYSA-N 130.090 1.434 0 30 ADAC C[C@H]1CCC[C@@H](N)CC1 60311032 SFEOFFIWPWOBFJ-JGVFFNPUSA-N 127.231 1.914 0 30 ADAC in-vitro CCOC(=O)CCCCCNC 70596987 ASRGBYKUXOPYAJ-UHFFFAOYSA-N 173.256 1.329 0 30 ADAC CN1CCCc2ccc(N)cc2C1 107252378 ZGTHXNQDSJIDEL-UHFFFAOYSA-N 176.263 1.647 0 30 ADAC OCCC1(c2ccccc2)COC1 150036936 DQNUHQJFEFLHJK-UHFFFAOYSA-N 178.231 1.337 0 30 ADAC COC(=O)[C@H](C(C)=O)C(C)(C)C 222385409 ZQZMCUQDKLZCBS-ZETCQYMHSA-N 172.224 1.411 0 30 ADAC CC1(F)CC(CO)C1 223015740 MNPBGQTWHFXYFJ-UHFFFAOYSA-N 118.151 1.117 0 30 ADAC CC(C)[C@H]1COCC[C@H]1O 232721103 FVFZIVCGKMRKEW-HTQZYQBOSA-N 144.214 1.040 0 30 ADAC C1CO[C@@H]([C@H]2NCC23CCC3)C1 238857063 XYMUNDPNQNXVDR-RKDXNWHRSA-N 167.252 1.308 0 30 ADAC in-vitro C[C@H]1CC(=O)C1(C)C 2039553 XCNUTNIUANPMKW-YFKPBYRVSA-N 112.172 1.622 0 30 ADAC CCOC(=O)/C=C(\C)OC(C)=O 16999531 VSCUAMOPAHJJTA-AATRIKPKSA-N 172.180 1.016 0 30 ADAC CN[C@@H](C)C(=O)NC1CCCCC1 20299781 BTMJRAVONZTMRN-QMMMGPOBSA-N 184.283 1.043 0 30 ADAC C[C@@H]1CC[C@H](C(N)=O)[C@H](C)C1 38415865 ANJKOOKVQNZPTQ-PRJMDXOYSA-N 155.241 1.544 0 30 ADAC C[C@@H]1CN[C@H](c2cccnc2)C1 38805433 HVCJQAVVLXCYDG-WPRPVWTQSA-N 162.236 1.752 0 30 ADAC in-vitro Cc1ccc2cncnc2c1 39053649 WUQQKWIILPEEKY-UHFFFAOYSA-N 144.177 1.938 0 30 ADAC CC(=O)[C@H]1O[C@@H]1c1cccnc1 39071418 DULHZBWJOARVSE-RKDXNWHRSA-N 163.176 1.111 0 30 ADAC C=COC(=O)c1ccncc1 39087607 URZQJRQWDDCOPO-UHFFFAOYSA-N 149.149 1.382 0 30 ADAC Nc1cccc(OC2CC2)c1 40571378 NFRVQIJUWWANJH-UHFFFAOYSA-N 149.193 1.810 0 30 ADAC Cc1nccc(-c2ncccn2)n1 72190587 YBCCCAZUAAPKGV-UHFFFAOYSA-N 172.191 1.242 0 30 ADAC C[C@]1(C2CC2)CCCN1 82835930 DUXSDWCTOOGMHY-MRVPVSSYSA-N 125.215 1.539 0 30 ADAC CO[C@@H]1CCCC(C)(C)[C@@H]1N 86843439 CMAXLAQPCZHYRB-HTQZYQBOSA-N 157.257 1.539 0 30 ADAC NCc1cccc(N2CC=CC2)c1 100638228 GGCDOVDVYACJJZ-UHFFFAOYSA-N 174.247 1.522 0 30 ADAC in-vitro CO[C@H]1CCC[C@H](OC)C1 104531559 MQTLTQMOALIWRO-YUMQZZPRSA-N 144.214 1.590 0 30 ADAC O=C(O)[C@@H]1CC[C@@](O)(C(F)(F)F)C1 107464935 RTJPRQMWQIVLQV-XINAWCOVSA-N 198.140 1.165 0 30 ADAC COCOc1cc(F)ccc1O 238357800 FYLVGBXXSOWHTG-UHFFFAOYSA-N 172.155 1.514 0 30 ADAC CC(C)(C)N1CC[C@@](F)(C(=O)O)C1 238852902 HTJRNQRRBYYVGF-VIFPVBQESA-N 189.230 1.284 0 30 ADAC in-vitro CC(C)CO[P@@](C)(=O)CCO 5759469 UDQBLBPJVKUWET-LLVKDONJSA-N 180.184 1.559 0 30 ADAC C=Cc1cc[n+](C)cc1 5764924 AJWDVSJQPIRAKK-UHFFFAOYSA-N 120.175 1.154 0 30 ADAC CCc1noc(C)c1CN 19042555 MQUDDYGQTBAJOB-UHFFFAOYSA-N 140.186 1.004 0 30 ADAC in-vitro Cc1n[nH]c2c1NCCC2 26051191 ZGHWHGRLNYSEQD-UHFFFAOYSA-N 137.186 1.076 0 30 ADAC NCC(=O)c1ccc(Cl)s1 36156271 CRPDACSUKPQOQC-UHFFFAOYSA-N 175.640 1.543 0 30 ADAC CC(=O)C1[C@H](C)[C@H]1C 39067148 VVBKLHBCYMRECH-RFZPGFLSSA-N 112.172 1.477 0 30 ADAC CC(=O)c1cc2n(n1)CCC2 83268117 TUIXVXUNWLUOTI-UHFFFAOYSA-N 150.181 1.032 0 30 ADAC CCc1nc(C(=O)O)c2n1CCCC2 83982932 UDLLFFMDMUDZBA-UHFFFAOYSA-N 194.234 1.480 0 30 ADAC Clc1nccc2c1OCC2 140829712 SQTNGCUVVSUCKT-UHFFFAOYSA-N 155.584 1.670 0 30 ADAC NOC[C@@H]1C[C@@H]2CC[C@H]1C2 201063430 YMFUGZDGLYSEPY-CSMHCCOUSA-N 141.214 1.313 0 30 ADAC CC(=O)c1nc(C)c(C(C)=O)nc1C 206096578 LZSHTJIZUAMDHS-UHFFFAOYSA-N 192.218 1.499 0 30 ADAC COc1ccc([C@H]2CCCCN2)cn1 2534024 PZPSASQDMBLQNN-SNVBAGLBSA-N 192.262 1.905 0 30 ADAC NOc1ccccc1C(F)(F)F 21987337 TVLXOGBRADDHAM-UHFFFAOYSA-N 177.125 1.958 0 30 ADAC in-vitro CN(C)[C@@H](N)c1ccccc1 26442241 GJMXMWMVAIFNRI-SECBINFHSA-N 150.225 1.206 0 30 ADAC C[C@@H]1CCC[C@@]1(C)C(N)=O 34329535 PDHWWZLGPNMAQS-HTRCEHHLSA-N 141.214 1.298 0 30 ADAC CCN(CC)CCCCNC 37477869 JSMPEGRPXGJWRD-UHFFFAOYSA-N 158.289 1.328 0 30 ADAC in-vitro CCN(C(C)=O)c1cnoc1C 39082638 ADGFRZOYZYDAAL-UHFFFAOYSA-N 168.196 1.356 0 30 ADAC CC[C@H](C)N(C(N)=O)[C@H](C)CC 39309978 FTPSXMKMTGZCJB-OCAPTIKFSA-N 172.272 1.964 0 30 ADAC N[C@@H]1CCO[C@@H](c2ccccn2)C1 69851280 YBDZHJIYDLBGCL-PSASIEDQSA-N 178.235 1.260 0 30 ADAC Nc1nc(Cl)nc(C2CCCC2)n1 72192376 PTPINXIEDJHJPO-UHFFFAOYSA-N 198.657 1.765 0 30 ADAC in-vitro C[C@H](C(=O)O)c1ccsn1 82845949 VPNDUHMIKGPRRV-BYPYZUCNSA-N 157.194 1.331 0 30 ADAC CC[C@H](N)[C@H]1C[C@@H]1C 83808185 LJEXECLDZCJGIE-ACZMJKKPSA-N 113.204 1.380 0 30 ADAC CSc1nc(C(C)=O)c[nH]1 98181534 HHMRHBVHRNBGPS-UHFFFAOYSA-N 156.210 1.334 0 30 ADAC CCc1nn2ccccc2c1C(=O)O 117841985 PVOIJWHCULQVPS-UHFFFAOYSA-N 190.202 1.595 0 30 ADAC O=Cc1ccc2c(c1)[C@H](O)CCC2 215644695 UJIHFMYRNHPSJG-LLVKDONJSA-N 176.215 1.869 0 30 ADAC C[C@H]1CC[C@@H](C)[C@H]2C(=O)OC(=O)[C@@H]12 218448772 DKEVJZAPFJJLJS-KVFPUHGPSA-N 182.219 1.368 0 30 ADAC CO[C@@H](c1ccccc1)C1(N)CC1 257827510 HYISVTQIFHZSNX-JTQLQIEISA-N 177.247 1.865 0 30 ADAC O[C@@H](Cc1ccccc1)C(F)F 83119890 BGEYWCYUHPALBR-QMMMGPOBSA-N 172.174 1.855 0 30 ADAC O=Cc1cccc(C2COC2)c1 107159693 VBBXZJXUNXWVTD-UHFFFAOYSA-N 162.188 1.613 0 30 ADAC COCc1csc(CO)c1 113466729 BWVLJXXZIINPCY-UHFFFAOYSA-N 158.222 1.387 0 30 ADAC CO[C@@]1(C(=O)O)CC[C@@H](C)C1 148536483 XXYKHGCPDCOUPT-SVRRBLITSA-N 158.197 1.276 0 30 ADAC NCCC(F)(F)Cl 223628136 WMFKNQDHVSCSJA-UHFFFAOYSA-N 129.537 1.167 0 30 ADAC CO[C@@](C)(C1CC1)[C@H](C)N 306267897 IIUJSXZLSKHLCT-POYBYMJQSA-N 143.230 1.149 0 30 ADAC CC[C@H](CN)CC(F)F 334163770 DGTSKPORFCFIAJ-YFKPBYRVSA-N 137.173 1.627 0 30 ADAC C[C@H]1Cc2ccnn2C1 669370762 LRDQMNHYYHKGTO-LURJTMIESA-N 122.171 1.075 0 30 ADAC CC1=CC(=O)N/C1=C\C(C)C 14683278 NZFGXTZLJPSCGW-YWEYNIOJSA-N 151.209 1.602 0 30 ADAC CO[C@H]1Cc2ccccc2[C@H]1N 19257271 IGDBSYLULISNJI-VHSXEESVSA-N 163.220 1.258 0 30 ADAC COc1cc(F)ccc1[C@@H](C)N 21949707 ZZIXVAMBEACSOF-ZCFIWIBFSA-N 169.199 1.854 0 30 ADAC in-vitro C=Cc1ncc(C)nc1C 33951616 ZUOLEJGELMNGPM-UHFFFAOYSA-N 134.182 1.736 0 30 ADAC endogenous,in-man CC(C)(C)[S@@](=O)c1cccc[n+]1[O-] 39117355 CHSXPJPSOSIKHS-CYBMUJFWSA-N 199.275 1.226 0 30 ADAC C[C@@H](N)c1nc2c(s1)COCC2 41059207 YKJNMGKMGBNRJM-RXMQYKEDSA-N 184.264 1.236 0 30 ADAC CC[C@H](C)OC(=O)[C@@H]1CCCCN1 97575276 SXJAFBREGOXRND-IUCAKERBSA-N 185.267 1.470 0 30 ADAC O[C@@H]1OCc2cc(Cl)ccc21 98179721 JUNJSGGYQNAEMA-MRVPVSSYSA-N 170.595 1.861 0 30 ADAC O=C(O)c1ncc2c(F)cccn12 107339850 LPNQUTZKLXZPPR-UHFFFAOYSA-N 180.138 1.172 0 30 ADAC C[C@@H]1C(=O)C[C@H]1NC(=O)OC(C)(C)C 214178023 SYQFUQUFNMJAJE-NKWVEPMBSA-N 199.250 1.489 0 30 ADAC COc1cccc2cnn(O)c12 306808639 PRBCXWGKOVOPRV-UHFFFAOYSA-N 164.164 1.282 0 30 ADAC CO[C@@H]1C[C@H]2CC[C@]1(C(=O)O)C2 2265385739 MIFYOMIMRKSYEU-BHNWBGBOSA-N 170.208 1.276 0 30 ADAC CN1CC=C(c2ccc[nH]2)CC1 13652383 OCSZTPRPCSOWNG-UHFFFAOYSA-N 162.236 1.734 0 30 ADAC CC[C@H]1O[C@H]1CCCCO 19060441 OUVPDVHDVYVBBF-SFYZADRCSA-N 144.214 1.326 0 30 ADAC COc1cccc([C@H](O)[C@@H](C)N)c1 20216897 HOJIHHPPMQUYQV-GMSGAONNSA-N 181.235 1.076 0 30 ADAC COCc1ncc(F)c(Cl)n1 32914840 MGVBPUQGKASYSW-UHFFFAOYSA-N 176.578 1.416 0 30 ADAC O=C(O)C[C@@H]1CCCC[C@@H]1F 44375734 QDKLOKBBYKZQMJ-BQBZGAKWSA-N 160.188 1.989 0 30 ADAC CC(C)c1ncco1 58517467 LCIOLMRKUOHMSW-UHFFFAOYSA-N 111.144 1.798 0 30 ADAC O=C(O)[C@@H]1CCOCC12CCC2 74330274 SWMHBZQNFFREJG-ZETCQYMHSA-N 170.208 1.278 0 30 ADAC CC(=O)SCCCCN 78365884 ZTEZJSXHAJRDQH-UHFFFAOYSA-N 147.243 1.005 0 30 ADAC O=Cc1cc(F)nc(Cl)c1 95761889 DXPVCOIRZKTDAV-UHFFFAOYSA-N 159.547 1.687 0 30 ADAC Cc1cc(Cl)cc(=O)[nH]1 95761981 KVNCIZDMBVKRKV-UHFFFAOYSA-N 143.573 1.337 0 30 ADAC O=C1CCC[C@H]2SCCS[C@@H]12 96328854 SSIHDNAJIHOYLM-SFYZADRCSA-N 188.317 1.957 0 30 ADAC COC(=O)/C=C/c1cc(C)on1 96341677 YWJPGBKMCHXMJK-ONEGZZNKSA-N 167.164 1.169 0 30 ADAC CN1c2ccccc2N=C2C=NN[C@H]21 100283743 JUCNZYSJEBTJNW-JTQLQIEISA-N 186.218 1.124 0 30 ADAC COC(=O)[C@@H](C)[Si](C)(C)C 195818944 CQHHIWHDTDRKMA-ZCFIWIBFSA-N 160.289 1.888 0 30 ADAC O=C1OC(=O)[C@H]2[C@@H]1[C@H]1CC[C@H]2C12CC2 200589617 FJWIIGXUELDWEY-XUTVFYLZSA-N 192.214 1.122 0 30 ADAC C[C@@H]1Cc2ccc(CN)cc2N1 257900063 AMDIAPINAIXFLZ-SSDOTTSWSA-N 162.236 1.502 0 30 ADAC OC[C@@H]1CCC2(CCC2)CO1 642876223 DMKYMXCUJQQGSK-QMMMGPOBSA-N 156.225 1.328 0 30 ADAC CCCCNC(=S)NCC 2010415 HZSRFLLZMWDVEV-UHFFFAOYSA-N 160.286 1.271 0 30 ADAC Cn1ccc(-c2cccc(CO)c2)n1 12370658 IFFXGZCJGGVFOF-UHFFFAOYSA-N 188.230 1.579 0 30 ADAC in-vitro C[C@H]1CCCC[C@H]1NCCO 20052909 IWNHWTZZFLTMPV-DTWKUNHWSA-N 157.257 1.147 0 30 ADAC CCCCCCOCC(=O)C=O 33611090 DGWQOGPDRHHXCF-UHFFFAOYSA-N 172.224 1.351 0 30 ADAC CCc1ccc(CO)s1 36929887 RJVLYDXHJFYJNL-UHFFFAOYSA-N 142.223 1.803 0 30 ADAC CC(=O)CC[C@H]1C=NCC1 39068945 UYRRSSHGIDCHOE-MRVPVSSYSA-N 139.198 1.446 0 30 ADAC CCC(=O)[C@]1(C)OC12CC2 39131742 ZZUKEIHRHJBCHB-ZETCQYMHSA-N 140.182 1.287 0 30 ADAC C[C@H]1CCCc2nc(C(=O)O)cn21 84335399 RQUKINPYLPLHGJ-LURJTMIESA-N 180.207 1.479 0 30 ADAC in-vitro Clc1ccnc2c1OCCN2 95764348 KGXIJWSHOIOBDB-UHFFFAOYSA-N 170.599 1.539 0 30 ADAC Cn1nc2c(c1O)CCCC2 102411712 ZSVBMGLFELSPHW-UHFFFAOYSA-N 152.197 1.005 0 30 ADAC NC[C@@H]1CCC[C@H]2C[C@H]21 107155931 LNDVUBMELRVYOP-BIIVOSGPSA-N 125.215 1.381 0 30 ADAC CC(C)(O)c1c[nH]nc1C(F)(F)F 113045241 XSXAXEAEHSKMCS-UHFFFAOYSA-N 194.156 1.656 0 30 ADAC CN[C@@H](C)C[C@H]1Cc2ccccc2O1 258192613 NLGCCLRMHVMRPS-ONGXEEELSA-N 191.274 1.988 0 30 ADAC O[C@H]1CCNc2cc(F)ccc21 307685321 YHHJEZBNNMFUEE-VIFPVBQESA-N 167.183 1.675 0 30 ADAC CC[C@H](CO)CC(F)F 328579343 BRWNJABKAKAWGU-YFKPBYRVSA-N 138.157 1.660 0 30 ADAC CCCCC[C@H](CC(=O)O)C(=O)O 3033114 FNZSVEHJZREFPF-SSDOTTSWSA-N 188.223 1.742 0 30 ADAC in-vitro C[C@H]1CCCCC(=O)O1 14454594 WZRNGGFHDMOCEA-LURJTMIESA-N 128.171 1.492 0 30 ADAC CCC[C@@H](O)C[C@H](O)CC 33966019 WYNVIVRXHYGNRT-HTQZYQBOSA-N 146.230 1.308 0 30 ADAC O=C1CCC2(CCCC2)O1 34598955 JFVMNDINHUZJDN-UHFFFAOYSA-N 140.182 1.636 0 30 ADAC C1CN2CC[C@]23CC[C@H]13 39073659 UBVGPGMGPBDSJF-SFYZADRCSA-N 123.199 1.245 0 30 ADAC CS[C@@H]1CCCNCC1 59164614 AJGCARNEWLWAPY-SSDOTTSWSA-N 145.271 1.492 0 30 ADAC in-vitro CCC[C@H]1COCCC1=O 76575501 WHOSLAGRAHYUDL-ZETCQYMHSA-N 142.198 1.392 0 30 ADAC C[C@@H]1CC(=O)C[C@@H](C2CC2)N1 82407298 URHLGVNKVAEGGV-MUWHJKNJSA-N 153.225 1.106 0 30 ADAC CC[C@H](CO)N1C[C@H]2C=CC=C[C@@H]2C1 86014495 QUSZGXMATUWFNS-IJLUTSLNSA-N 193.290 1.431 0 30 ADAC C1=CPCC1 96347005 BESIKFZDYUEIPV-UHFFFAOYSA-N 86.074 1.582 0 30 ADAC COc1cnc(Cl)c(F)c1 238407272 ABWUTYNFETYGHJ-UHFFFAOYSA-N 161.563 1.883 0 30 ADAC CC[C@H](C(N)=O)C(C)C 1641282 MIWKMBLORLMHOJ-LURJTMIESA-N 129.203 1.154 0 30 ADAC CCN(CC)CC1(N)CCCC1 19727570 MFBTZQOVSBNKIN-UHFFFAOYSA-N 170.300 1.600 0 30 ADAC CCC[C@@H]1CC[C@H](O)[C@@H](OC)C1 31332549 FLNSLKJOWVMPEE-UTLUCORTSA-N 172.268 1.963 0 30 ADAC C/C=C/[C@H](C)C(C)=O 33839569 KXOKGQNYBFVWOX-OVCGOVNKSA-N 112.172 1.788 0 30 ADAC Cc1nc2cc(N)cc(N)c2s1 45237110 QCKXNPCFZAVSFH-UHFFFAOYSA-N 179.248 1.769 0 30 ADAC N[C@@H](c1ccccn1)C1CCC1 84329893 FASZCMBNRAFLOT-SNVBAGLBSA-N 162.236 1.882 0 30 ADAC CCOC(C[C@H]1CCCO1)OCC 96300622 ORWPGKLIZPXVFU-SECBINFHSA-N 188.267 1.955 0 30 ADAC in-vitro CC(F)(F)[C@@H]1CCCNC1 107268339 RNGHWCYYHALVND-ZCFIWIBFSA-N 149.184 1.641 0 30 ADAC CC[C@H](N)[C@H]1CC1(C)C 222569328 VMNUGUKELCXBBY-RQJHMYQMSA-N 127.231 1.770 0 30 ADAC CC(C)(O)c1cccc(F)n1 306575199 IZYACOORTSLIFD-UHFFFAOYSA-N 155.172 1.448 0 30 ADAC CC(=O)Oc1ccncc1 13214598 PTZQTYADHHANGW-UHFFFAOYSA-N 137.138 1.007 0 30 ADAC Nc1ccc(C(=O)O)c(S)c1 31771101 QTXSDPJOPCWEME-UHFFFAOYSA-N 169.205 1.256 0 30 ADAC CC(C)CC1(C)CC(=O)NC(=O)C1 33755140 CXEDDPDGICQBFN-UHFFFAOYSA-N 183.251 1.475 0 30 ADAC in-vitro NC[C@H](CC(=O)O)Cc1ccccc1 33961670 SMWZNXFMLNNMFB-JTQLQIEISA-N 193.246 1.279 0 30 ADAC CCOC(=O)[C@@H]1CCC[C@@H](C)C1=O 38665660 NZWHHNHROHFCAJ-HTQZYQBOSA-N 184.235 1.555 0 30 ADAC NS(=O)(=O)c1sccc1Cl 87624618 MGTZGHNFFLOPFR-UHFFFAOYSA-N 197.668 1.049 0 30 ADAC Cc1cnc2c(Cl)nccc2n1 95347960 IYGMHUPCSCEODV-UHFFFAOYSA-N 179.610 1.987 0 30 ADAC in-vitro c1cnc2c(c1)CN1CCC[C@@H]1N2 95830719 BVCONXOJOPFNRF-SECBINFHSA-N 175.235 1.429 0 30 ADAC C/C=C/N1CCC[C@H]1C(=O)O 100202586 WQZMTHVOOPWARW-KNQJERJVSA-N 155.197 1.069 0 30 ADAC COc1cccc([C@@H](N)C2CC2)n1 104669416 RTQHNAXNVAPCDG-JTQLQIEISA-N 178.235 1.500 0 30 ADAC Fc1ccc2c(c1F)CNC2 149418281 FOMQOEHZFJEHAP-UHFFFAOYSA-N 155.147 1.568 0 30 ADAC N[C@H]1C=C(F)CCC1 222595981 DSQHRIZEXILXJM-ZCFIWIBFSA-N 115.151 1.351 0 30 ADAC O=C(O)c1nnccc1C(F)(F)F 238712908 YZQIECMBYGPBIW-UHFFFAOYSA-N 192.096 1.194 0 30 ADAC CC(C)(C)c1nc(C(N)=S)co1 642882268 NBCBKSFPRGIXBX-UHFFFAOYSA-N 184.264 1.606 0 30 ADAC Nc1n[nH]c2c(Cl)nccc12 675050502 LPAZQMHJRQTIIQ-UHFFFAOYSA-N 168.587 1.194 0 30 ADAC O=c1oc2ccc(Cl)cc2n1CO 2017467 FSCPTWHCVYVMGT-UHFFFAOYSA-N 199.593 1.198 0 30 ADAC CSC(=N)NCc1ccco1 4390673 WBLOVRORNXQNNX-UHFFFAOYSA-N 170.237 1.667 0 30 ADAC N[C@H]1C[C@@H]1Cc1ccccc1 32156535 YDILPQKPMIOWTJ-UWVGGRQHSA-N 147.221 1.576 0 30 ADAC Cc1cc(C)n(C)c(=O)c1 32175287 OZILNWNVMNXBDY-UHFFFAOYSA-N 137.182 1.002 0 30 ADAC CCC(=O)OC[C@H]1COC(C)(C)O1 34256384 NGWPJKMXMOMEGH-ZETCQYMHSA-N 188.223 1.091 0 30 ADAC NC[C@@H]1CC[C@H](c2ccccc2)O1 35837234 IAIACGGIZWXQIK-WDEREUQCSA-N 177.247 1.865 0 30 ADAC in-vivo C[C@H](N)Cc1nc2ccccc2[nH]1 37436768 KYHAXGWCKRIWRF-ZETCQYMHSA-N 175.235 1.453 0 30 ADAC CC(=O)CNCc1ccccc1 39190296 LMPSHUFASYKEEH-UHFFFAOYSA-N 163.220 1.365 0 30 ADAC c1cc(CC2CNC2)co1 63046593 VFGCRFMPFDFAOS-UHFFFAOYSA-N 137.182 1.042 0 30 ADAC Cn1cc(-c2cccc(N)c2)nn1 82952215 HXWYSLAMGOKXRR-UHFFFAOYSA-N 174.207 1.064 0 30 ADAC COc1cn2nc(Cl)ccc2n1 95830755 DLVXWWWYCKTUBV-UHFFFAOYSA-N 183.598 1.391 0 30 ADAC Nc1ncc(-c2cncc(F)c2)cn1 98209893 ZIVQFAOYFKIQEM-UHFFFAOYSA-N 190.181 1.260 0 30 ADAC in-vitro C[C@H]1CC[C@@](C)(N)CC1 100009311 OZPKMRTYWAJVAR-ZKCHVHJHSA-N 127.231 1.914 0 30 ADAC O=C(O)[C@H]1C[C@@H](c2ccc(O)cc2)C1 306228915 GIDWAQPTNQWOME-DTORHVGOSA-N 192.214 1.970 0 30 ADAC CCOC(=O)[C@H]1CC1(C)C 2504742 OMQDMPAJKBUQSL-ZCFIWIBFSA-N 142.198 1.596 0 30 ADAC Oc1ccc(-c2ccccn2)nc1 33846231 OYRXQRVIQNIKTC-UHFFFAOYSA-N 172.187 1.849 0 30 ADAC CC(=O)Oc1ccc(CCCO)cc1 36448478 ZHXYZKDOYGFFRW-UHFFFAOYSA-N 194.230 1.537 0 30 ADAC Cc1ccc(C2=N[C@@H](C)C(=O)O2)cc1 39139925 ASUAKGFZNSFOKP-QMMMGPOBSA-N 189.214 1.687 0 30 ADAC COc1ccc2[nH]ccc2c1C(=O)O 82888970 HFECALULZOSIRY-UHFFFAOYSA-N 191.186 1.875 0 30 ADAC CC(C)(C)O[C@@H]1C[C@H](O)C1(C)C 85509742 JVPMKBOSVPHPGQ-JGVFFNPUSA-N 172.268 1.961 0 30 ADAC C1=CC2=C3CC4=C([C@H]2N=C1)[C@H]34 96341685 OCKIMODCXQMMBG-SCZZXKLOSA-N 141.173 1.636 0 30 ADAC CCOC(=O)[C@]1(C(C)C)CCNC1 98095522 IKMRYBGLRUERCT-SNVBAGLBSA-N 185.267 1.185 0 30 ADAC in-vitro CNc1cnc(Cl)c(F)c1 238345972 ZVBIKZLBQNTLNA-UHFFFAOYSA-N 160.579 1.916 0 30 ADAC N[C@H]1CCc2cscc2C1 257353426 RBFUMHSCWXXNRO-QMMMGPOBSA-N 153.250 1.564 0 30 ADAC CO[C@H]1C[C@H](C(=O)O)C12CCC2 306428094 LXKKDVLTBFMOAE-RQJHMYQMSA-N 170.208 1.276 0 30 ADAC CC(C)N[C@@H]1CO[C@@H](C)C1 335425964 OANRGGFQWNQXAA-YUMQZZPRSA-N 143.230 1.162 0 30 ADAC CCOC(=O)[C@@H]1C[C@@H]1c1cccnc1 3953261 AWUJRLFYGNIHAR-NXEZZACHSA-N 191.230 1.748 0 30 ADAC Cc1cc2ncc(=O)n(C)c2cc1C 13365178 DRDHXUCEJHWQON-UHFFFAOYSA-N 188.230 1.550 0 30 ADAC COC(=O)C[C@@H]1CCC(=O)[C@H]1C 34132950 KFWISWTYJGPPPU-BQBZGAKWSA-N 170.208 1.165 0 30 ADAC CC[C@@H](N)CC1CC1 44403338 JCXKPIBKDPHVEY-SSDOTTSWSA-N 113.204 1.524 0 30 ADAC in-vitro CCOc1nnc2ccccc2n1 101498244 KUTUFXFOUMJNJK-UHFFFAOYSA-N 175.191 1.424 0 30 ADAC Cc1cccc(N)c1C=O 104566250 FETAMGUXMBZISE-UHFFFAOYSA-N 135.166 1.390 0 30 ADAC O=C1NCC[C@@H]1CCc1ccccc1 133864627 CSWKEJRXBCOELI-NSHDSACASA-N 189.258 1.755 0 30 ADAC in-vitro CC(C)(N)C[C@H]1CCOC1 211785510 FOUBTEFGDZCAOT-SSDOTTSWSA-N 143.230 1.150 0 30 ADAC CC1(C)CC[C@H](CCN)OC1 675050835 RPCMANPQGDZWBI-MRVPVSSYSA-N 157.257 1.540 0 30 ADAC OCC1CC(CC(F)(F)F)C1 2265385097 AYSSHKHJAZTIJB-UHFFFAOYSA-N 168.158 1.957 0 30 ADAC C[C@H]1CCOC(=O)C(C)(C)C1 6037605 JRFFZQFBDMFGRM-ZETCQYMHSA-N 156.225 1.986 0 30 ADAC C[C@H]1COc2ccccc2C1=O 8689784 PYKLMHVJWGDWOH-ZETCQYMHSA-N 162.188 1.898 0 30 ADAC CC(C)Cc1cc(CO)no1 26547727 PKAFZFKCRSZQOD-UHFFFAOYSA-N 155.197 1.365 0 30 ADAC Cn1cnc2cc(CC(=O)O)ccc21 31893007 DVGXAYMIHBPYHG-UHFFFAOYSA-N 190.202 1.200 0 30 ADAC CC[C@@H]1C[C@@H](OC)O[C@@H]1OC 33611153 MHQJXBOSOJIRBZ-CSMHCCOUSA-N 160.213 1.378 0 30 ADAC CC(=O)N[C@@H]1CC(=O)c2ccccc21 36456122 UWLRPXYSWRKGTA-SNVBAGLBSA-N 189.214 1.450 0 30 ADAC CC(=O)N1CCc2cccc(O)c21 39116457 ZKDWNMWTHCDVSN-UHFFFAOYSA-N 177.203 1.301 0 30 ADAC COc1nnc(C2CC2)s1 39140452 MVTXCCDKFFUHNP-UHFFFAOYSA-N 156.210 1.424 0 30 ADAC CCOC(=O)Cc1ccncc1C 39168525 PSUZFMFLEQJKEU-UHFFFAOYSA-N 179.219 1.496 0 30 ADAC in-vitro Cc1ccc2oc(C(N)=O)cc2c1 48501695 JQFZVIFYOTVIJU-UHFFFAOYSA-N 175.187 1.840 0 30 ADAC c1cc2c(cn1)COS2 95932252 AKQRSZMTIIGDIY-UHFFFAOYSA-N 139.179 1.619 0 30 ADAC N[C@@H]1CCC[C@@H]2[C@@H]1C2(F)F 106483853 KMCWIAYQAMMYGR-PBXRRBTRSA-N 147.168 1.379 0 30 ADAC C[C@H](O)CC(F)F 1998510 CTEKRDCXQUAXMK-VKHMYHEASA-N 110.103 1.022 0 30 ADAC CC(=O)N[C@H]1CCOC2(CCCC2)C1 44137360 TYTKINPYZKFXGM-JTQLQIEISA-N 197.278 1.614 0 30 ADAC O=C(NC1COC1)Oc1ccccc1 87196110 SNQLCXRRFVMFKK-UHFFFAOYSA-N 193.202 1.174 0 30 ADAC COc1cc(F)c(F)c(CN)c1 148091357 MGPZOVOJXGEOTB-UHFFFAOYSA-N 173.162 1.432 0 30 ADAC CC1(C)CC(=O)C12CC2 216736000 ACOBFVKRZAVCTP-UHFFFAOYSA-N 124.183 1.766 0 30 ADAC CCOC(=O)[C@@](C)(CN)CC(C)C 234010592 VRCPYQWZCVCQLI-SNVBAGLBSA-N 187.283 1.561 0 30 ADAC CC(=O)N1C=CCCC1 5196838 ZGKNRILGBQAZDJ-UHFFFAOYSA-N 125.171 1.142 0 30 ADAC C[C@H](F)N(F)F 6021082 VRNQNQIJCGDULH-UWTATZPHSA-N 99.055 1.373 0 30 ADAC CO[C@@H]1CC[C@H](C)[C@@H](OC)O1 33611151 BDZBKFMSKWKPJT-FXQIFTODSA-N 160.213 1.378 0 30 ADAC C[C@H]1CCCCC[C@H]1N 34370415 UHTCTILWSRQCBQ-JGVFFNPUSA-N 127.231 1.914 0 30 ADAC in-vitro CCC[C@@H](O)CC(C)=O 34598907 QSJHFVISBQRPRU-SSDOTTSWSA-N 130.187 1.127 0 30 ADAC CCNC(=O)Nc1cc(N)ccc1C 36949187 AMIVPLVJLVILKJ-UHFFFAOYSA-N 193.250 1.719 0 30 ADAC in-vitro C=C(C(=O)OCC)n1cccc1 39058454 VQNHXFQENROLNY-UHFFFAOYSA-N 165.192 1.522 0 30 ADAC OCCCC(=S)N1CCCC1 39124586 YASPBFMJTQTYKA-UHFFFAOYSA-N 173.281 1.182 0 30 ADAC CC(C)(C)c1nc(CN)c[nH]1 62820805 VCIZQOHOIPAJLR-UHFFFAOYSA-N 153.229 1.166 0 30 ADAC CNCc1ncc(C2CC2)o1 83555138 GDMMWBWTRPJYJP-UHFFFAOYSA-N 152.197 1.271 0 30 ADAC in-vitro O=C1CCCC2(CC1)OCCO2 98185659 IZELAGGXOUSOTJ-UHFFFAOYSA-N 170.208 1.263 0 30 ADAC C=Cn1cnc2c(Cl)ncnc21 140197947 XONTZPPCVZIHHU-UHFFFAOYSA-N 180.598 1.580 0 30 ADAC CC(C)[C@@H]1CC(=O)N[C@H](C)[C@@H]1C 238793823 QCJLCDORHATVMG-YIZRAAEISA-N 169.268 1.803 0 30 ADAC COCC1(CO)CC(F)(F)C1 642871402 RXIIJWRNAPERPK-UHFFFAOYSA-N 166.167 1.041 0 30 ADAC C[C@H]1CCC(C)(C)CC(=O)N1 642882216 DAFHCIAKLSHXLF-ZETCQYMHSA-N 155.241 1.701 0 30 ADAC CCCC[C@@H]1C(=O)CC[C@@H]1C(=O)OC 33506346 ICIZBTGTSKEFDG-IUCAKERBSA-N 198.262 1.945 0 30 ADAC CC[C@H](N)Cc1ccc(OC)cc1 34324706 OKQDJBQNHXBFJH-JTQLQIEISA-N 179.263 1.975 0 30 ADAC COc1ccc(F)cc1C(N)=S 39090227 XJXBBVBQQMMGAB-UHFFFAOYSA-N 185.223 1.469 0 30 ADAC CC(C)(C)OC(=O)NC/C=C\CN 39094534 BWNIUPOJWUXWMX-PLNGDYQASA-N 186.255 1.026 0 30 ADAC in-vitro NCc1c[nH]c(-c2ccccc2)n1 62820792 CNIIMCXFZSUBJC-UHFFFAOYSA-N 173.219 1.535 0 30 ADAC N[C@@H]1CCCC[C@]1(O)C(F)(F)F 68576953 KWSACQWMYUUSMV-PHDIDXHHSA-N 183.173 1.181 0 30 ADAC O[C@H]1CO[C@@H](c2ccccc2)C1 87471315 CLLMDDBRVJALNV-NXEZZACHSA-N 164.204 1.509 0 30 ADAC in-vitro C1C[C@H]2C[C@H](C1)CCN2 104600844 ZPAPCUKKKOSLPZ-SFYZADRCSA-N 125.215 1.539 0 30 ADAC CC(C)N1CC=CC1 115238821 MXJXGVAHWNWPHD-UHFFFAOYSA-N 111.188 1.267 0 30 ADAC Oc1coc2cnccc12 203972974 LHNABTRGPMOMOU-UHFFFAOYSA-N 135.122 1.533 0 30 ADAC CC(C)[C@H]1CN[C@@H]1C(C)C 219188449 WWLNAMPNLITESQ-RKDXNWHRSA-N 141.258 1.886 0 30 ADAC COC1(C(=O)O)CCC(F)(F)CC1 222992258 XOQMXORNKWECKC-UHFFFAOYSA-N 194.177 1.666 0 30 ADAC Nc1csnc1Br 306568124 IWDOIRRIHNHMPL-UHFFFAOYSA-N 179.042 1.488 0 30 ADAC CC[C@@]1(C)CC[C@@H](CN)O1 307234435 DVUGBMIYXKFNQP-YUMQZZPRSA-N 143.230 1.293 0 30 ADAC COc1ccc(CN(C)C)cc1 1691039 WMWQTUBQTYZJRI-UHFFFAOYSA-N 165.236 1.757 0 30 ADAC O=CO[C@@H]1OCCC1(Cl)Cl 2512401 ILRYJOJVKDLSBM-BYPYZUCNSA-N 185.006 1.080 0 30 ADAC CCCCCC(=O)NC[C@@H](C)O 5820110 WEJHDPCZRFVRCX-MRVPVSSYSA-N 173.256 1.064 0 30 ADAC CCOC(=O)[C@@](C)(N)c1ccccc1 33685247 INIZIUDFZIBLPT-NSHDSACASA-N 193.246 1.424 0 30 ADAC CSc1nccc(F)n1 38433754 PTOVZQHGXMAESP-UHFFFAOYSA-N 144.174 1.338 0 30 ADAC COc1ccc[nH]c1=S 42750058 KCGPPRJSTIXUSF-UHFFFAOYSA-N 141.195 1.753 0 30 ADAC CN(C[C@@H]1CC12CCNCC2)C1CC1 69792484 YOHYTEUXRDRFFM-JTQLQIEISA-N 194.322 1.470 0 30 ADAC in-vitro Cc1cn(-c2cccc(N)c2)c(=O)[nH]1 98210235 URGWDEQVHMETIK-UHFFFAOYSA-N 189.218 1.056 0 30 ADAC in-vitro O=C1C[C@H]2C[C@H]1CC21CC1 196675083 YRQDTAYXJIRZBB-NKWVEPMBSA-N 136.194 1.766 0 30 ADAC Cc1ncc2[nH]cnc2c1C 202814379 NSXDEPGNEWTCRU-UHFFFAOYSA-N 147.181 1.575 0 30 ADAC N[C@@H]1[C@@H](c2ccccc2)C1(F)F 257952218 FXVGAMZVVQSLJE-HTQZYQBOSA-N 169.174 1.746 0 30 ADAC Nc1cc(C(F)(F)F)ncc1O 261507633 KMDNVZAJIZHVKS-UHFFFAOYSA-N 178.113 1.388 0 30 ADAC Fc1cc2c(Cl)ncnn2c1 606301346 JNZQJRZFGCDSRF-UHFFFAOYSA-N 171.562 1.522 0 30 ADAC C[C@@H]1CCS[C@H]1C(=O)O 950757378 YDOQCFROTSQOJU-RFZPGFLSSA-N 146.211 1.213 0 30 ADAC Cc1c2ccccc2nc[n+]1[O-] 5378537 OTAANUILXPAROJ-UHFFFAOYSA-N 160.176 1.177 0 30 ADAC C[C@H]1CCCC(C)(C)O[C@H]1CO 6037489 NRHSOPLJFZHMIN-IUCAKERBSA-N 172.268 1.963 0 30 ADAC CN1CC[C@@H](C(=O)c2cccnc2)C1 6734547 ARYQLVJXQFGHLA-SNVBAGLBSA-N 190.246 1.216 0 30 ADAC in-vitro CC(=O)CCC[C@@H](C)C(=O)O 21987958 SCTKRNGYRPVNQJ-ZCFIWIBFSA-N 158.197 1.466 0 30 ADAC CCC[C@H](C)OP(=O)(O)O 38637965 NCVVTDLFKVYDRI-YFKPBYRVSA-N 168.129 1.284 0 30 ADAC CCCO[C@H](C)C(=O)SC 38645701 LCIGYKJDIBCNQK-ZCFIWIBFSA-N 162.254 1.691 0 30 ADAC CSC(C)(C)C(C)=O 39068637 UZARABIVPQAQFG-UHFFFAOYSA-N 132.228 1.717 0 30 ADAC C[C@@]12CC[C@@H](F)[C@@](C)(CO1)O2 39088838 ARLRMCKUUXVSJE-BWZBUEFSSA-N 160.188 1.640 0 30 ADAC COC(=O)CCc1ccccc1N 40834539 SNSOJBBLVREWJU-UHFFFAOYSA-N 179.219 1.374 0 30 ADAC C1CN[C@@H](c2noc(C3CC3)n2)C1 70947234 UGFFSFDBYPZUBX-SSDOTTSWSA-N 179.223 1.372 0 30 ADAC Cc1ccncc1CCCO 85442967 VWBSXRNLILMQRG-UHFFFAOYSA-N 151.209 1.315 0 30 ADAC in-vitro NCC1(C2(O)CCC2)CCC1 85926790 UIRGZQQFLORBCF-UHFFFAOYSA-N 155.241 1.030 0 30 ADAC C#CC[C@H]1CCCCO1 136654042 CUMDSDTZMMDOPL-QMMMGPOBSA-N 124.183 1.579 0 30 ADAC O=C1CCc2[nH]c(C3CC3)nc21 142913639 UMXNSOYTWNRVIY-UHFFFAOYSA-N 162.192 1.416 0 30 ADAC C=CSCOC 149873699 MDTWMVVAWKKRLC-UHFFFAOYSA-N 104.174 1.467 0 30 ADAC CCOC(=O)CCc1ccc(N)cn1 150029134 JPZMBHLSKTVDRF-UHFFFAOYSA-N 194.234 1.160 0 30 ADAC CC(C)C[C@H]1CC[C@@H](C(=O)O)NC1 757214160 LMWVUFCOSRXNLO-BDAKNGLRSA-N 185.267 1.485 0 30 ADAC O=C(O)C[C@H]1OCc2ncccc21 2265384972 MBSCZLRLUZZERH-MRVPVSSYSA-N 179.175 1.128 0 30 ADAC CCC[C@H](C(=O)OCC)[C@H](O)CC 5839282 AHTKEBWDQQPPGB-DTWKUNHWSA-N 188.267 1.737 0 30 ADAC CCC(CC)OC(=O)CC(C)=O 34344840 PFTIWTQFHWICDR-UHFFFAOYSA-N 172.224 1.697 0 30 ADAC in-vitro CC(=O)[C@@H]1CC12CC2 39066980 MSSLYDWUJKWRGG-LURJTMIESA-N 110.156 1.376 0 30 ADAC NCCC(=O)c1ccccc1Cl 44236552 BISCTLDHFLGLOV-UHFFFAOYSA-N 183.638 1.872 0 30 ADAC CN1CCC(=O)CC1(C)C 83962145 DNPNNOWIJPCHMA-UHFFFAOYSA-N 141.214 1.060 0 30 ADAC CC(=O)N[C@H]1CC[C@H](C)CC1 100210473 SZDASIWYASCDLC-OTSSQURYSA-N 155.241 1.701 0 30 ADAC CONC[C@@H]1CCC[C@H](C)C1 133011290 DSLUTXRJUCVRJH-DTWKUNHWSA-N 157.257 1.964 0 30 ADAC OCC1(C[C@@H]2CO2)CCCC1 584880058 JGBASIMDVYXDAM-MRVPVSSYSA-N 156.225 1.328 0 30 ADAC COc1cccc2c1OCCO2 5734192 DLMVOXMRGJFYOC-UHFFFAOYSA-N 166.176 1.466 0 30 ADAC C1=COc2cccnc2CO1 23671683 RWLLHYJGAYZZPJ-UHFFFAOYSA-N 149.149 1.462 0 30 ADAC CCOC(=O)C[C@]1(C#N)CCCCO1 34241506 YCNHVRKNKTZLDU-JTQLQIEISA-N 197.234 1.402 0 30 ADAC CC(C)=C/C=C/C1=CC(=O)OC1 34588939 WTMZLLJMAPNMPS-HWKANZROSA-N 164.204 1.992 0 30 ADAC CC1=C(Br)C(=O)OC1 34750737 ILOPSRAMCLRQDX-UHFFFAOYSA-N 176.997 1.212 0 30 ADAC CCCCNCc1nc(C)no1 37980878 LOOYNIQZIHGAPH-UHFFFAOYSA-N 169.228 1.268 0 30 ADAC O=CNc1cccc(C=O)c1 39061851 NJXQNKVYBUDTOZ-UHFFFAOYSA-N 149.149 1.067 0 30 ADAC COc1ccc2ncc(N)nc2c1 39134574 GSKFACLPEUTECX-UHFFFAOYSA-N 175.191 1.221 0 30 ADAC CC[C@H](CSC)NC 54495477 LDPYPWJIRZXMOE-ZCFIWIBFSA-N 133.260 1.347 0 30 ADAC in-vitro COCc1cc(C(=O)O)ccc1F 62759117 UZWWRLXMWHKQLY-UHFFFAOYSA-N 184.166 1.670 0 30 ADAC in-vitro CC[C@@H]1CC[C@H](C(=O)O)C1 70651668 WZCASORSFXQNNX-RQJHMYQMSA-N 142.198 1.897 0 30 ADAC NC1CCC(N2CCCCC2=O)CC1 70821442 QBRVEQVNUXYDAN-UHFFFAOYSA-N 196.294 1.269 0 30 ADAC in-vitro COc1cccc([C@@H]2CCNC2)n1 75085794 CZCIYWVYEADJPW-MRVPVSSYSA-N 178.235 1.167 0 30 ADAC CCN(CC)CC(N)(CC)CC 86814246 YIFNKVIYRJKUSV-UHFFFAOYSA-N 172.316 1.846 0 30 ADAC N[C@@H](c1cc(C2CC2)on1)C1CC1 91351781 YLKSKELDBVJQII-SNVBAGLBSA-N 178.235 1.962 0 30 ADAC NC[C@@H]1CCCC[C@@H]1F 95829071 CGUKMUGMCFSIDE-BQBZGAKWSA-N 131.194 1.473 0 30 ADAC [O-][n+]1cc(Cl)cc2cc[nH]c21 100101488 PHHWDHWGKYFFJW-UHFFFAOYSA-N 168.583 1.455 0 30 ADAC COC(C)(C)C[C@@H](O)C(F)(F)F 234601334 WXAGRFLIMGGIMX-RXMQYKEDSA-N 186.173 1.725 0 30 ADAC CCC(=O)N1O[C@H]2C=C[C@H]1CC2 632795705 PKHNQZGDKHGSCE-YUMQZZPRSA-N 167.208 1.257 0 30 ADAC CC1(C)[C@@H]([C@@H]2CCCCO2)[C@H]1C(=O)O 695024643 RHCRBWKYIOIIGG-CIUDSAMLSA-N 198.262 1.912 0 30 ADAC Cc1cc(C)cc(OCCNN)c1 19167939 ZXLLQXPDBVUNBP-UHFFFAOYSA-N 180.251 1.146 0 30 ADAC CC(C)(C)OCCCCN 26515400 QRZWANKQFGYRAH-UHFFFAOYSA-N 145.246 1.540 0 30 ADAC COc1ccccc1N[S@@](=O)O 39090254 SRMAXEUHUNLXEF-UHFFFAOYSA-N 187.220 1.244 0 30 ADAC O=C1CCCC[C@H]1Cc1cnc[nH]1 39133277 QXAHZSLGAPIVPS-QMMMGPOBSA-N 178.235 1.712 0 30 ADAC COC(=O)c1cc(O)c(C)cc1O 39279276 VNHDJWAEIAXWOQ-UHFFFAOYSA-N 182.175 1.193 0 30 ADAC NC1(c2ccccn2)CCC1 66054562 VEGZXOSAJZVXKI-UHFFFAOYSA-N 148.209 1.420 0 30 ADAC in-vitro CO[C@@H]1CC(F)(F)CCC1=O 72194262 QVSTZWZQKNVRHW-ZCFIWIBFSA-N 164.151 1.390 0 30 ADAC O=C(O)[C@H]1Cc2ccc(F)cc2O1 75882601 QYCMWISFBYJVHV-MRVPVSSYSA-N 182.150 1.214 0 30 ADAC CCC[C@H](O)c1ccn(C)c1 78675528 OYUVJLIWMSPSIG-VIFPVBQESA-N 153.225 1.859 0 30 ADAC C[C@@H](N)c1ccc(OCC(=O)O)cc1 104406027 VEPNJJHSSDXKMP-SSDOTTSWSA-N 195.218 1.170 0 30 ADAC Cc1csc(C2OCCO2)n1 150025723 BIDIFONCVHDMGM-UHFFFAOYSA-N 171.221 1.497 0 30 ADAC O=C(O)c1ncc2cc(F)ccc2n1 219763285 NRPZGLIQYMUGBK-UHFFFAOYSA-N 192.149 1.467 0 30 ADAC CO[C@@H]1C(=O)[C@@H]2CCC[C@@H]12 307735125 QCVRHJLPKVUBAB-JKMUOGBPSA-N 140.182 1.000 0 30 ADAC Sc1cnn(CC2CC2)c1 606247116 VZGRTXDZQDYECN-UHFFFAOYSA-N 154.238 1.582 0 30 ADAC CN1C[C@@]23CCCC[C@]2(CNC3)C1 757124059 YKVXAFFLHSCSTB-QWRGUYRKSA-N 180.295 1.082 0 30 ADAC O=C1CCC[C@H]2O[C@H]2CC1 3122092 IUCLHDTXBOXKPX-SFYZADRCSA-N 140.182 1.287 0 30 ADAC Cc1ccnc(-n2nc(C)cc2N)c1 11568461 ZKPDBCSUDFMIBG-UHFFFAOYSA-N 188.234 1.466 0 30 ADAC in-vitro C[C@H]1C[C@H](C(N)=O)CC[C@H]1C 38433822 FXZROTIJYBRGMJ-GJMOJQLCSA-N 155.241 1.544 0 30 ADAC NCCC/C=C/CCCN 38647223 DRHRDPAGERBYMT-OWOJBTEDSA-N 142.246 1.020 0 30 ADAC O=C1N[C@@H]2CCC[C@@H](C2)O1 104627704 IIOUMUPKFBCCIN-RITPCOANSA-N 141.170 1.037 0 30 ADAC CCO[C@@H](C(=O)O)C1CCCC1 147897731 YDFIWJFDKIVAOJ-MRVPVSSYSA-N 172.224 1.666 0 30 ADAC in-vitro CCC(=O)c1cccc(OC)n1 148597512 QINWEXQDNPWYGB-UHFFFAOYSA-N 165.192 1.683 0 30 ADAC C[C@@H]1CC[C@H]([C@H]2C[C@H]2C(=O)O)O1 251918368 UMMIALAKANNAFM-ULAWRXDQSA-N 170.208 1.275 0 30 ADAC CO[C@@H]1OCCC1(Cl)Cl 4262193 JDAJBLSKPJKCFU-SCSAIBSYSA-N 171.023 1.553 0 30 ADAC CNN(C)c1ccccc1 5996451 FTHKWZHJHBZURR-UHFFFAOYSA-N 136.198 1.257 0 30 ADAC NC[C@@H](CC(=O)O)Cc1ccccc1 33961671 SMWZNXFMLNNMFB-SNVBAGLBSA-N 193.246 1.279 0 30 ADAC OC[C@@H]1C=CCCCC1 34386701 KCJCCCUUJHKEGY-MRVPVSSYSA-N 126.199 1.725 0 30 ADAC CCC[C@H]1C[C@H]1C(=O)OC 39087371 JNZYRGJYVDPZBW-NKWVEPMBSA-N 142.198 1.596 0 30 ADAC CC(C)[C@@]12CNC[C@@H]1C2 39094760 NFZXXFXYXOPLNM-JGVFFNPUSA-N 125.215 1.252 0 30 ADAC CCC(CC)[C@@H]1C[C@@H](N)CCO1 69851051 UHNVXBUVWKYCPX-UWVGGRQHSA-N 171.284 1.929 0 30 ADAC in-vitro O=C(O)C1(Cl)CCC1 88189707 DPECEOKIDKPBCX-UHFFFAOYSA-N 134.562 1.233 0 30 ADAC COc1ccc2c(=O)nc(C)[nH]c2c1 104379809 HMLARVSFBFSMDY-UHFFFAOYSA-N 190.202 1.240 0 30 ADAC O=C1CCc2c(O)cc(F)cc21 104466581 ZVCMQMYVPWHXIG-UHFFFAOYSA-N 166.151 1.660 0 30 ADAC C[C@@H]1CCc2cccc3c2N1C(=O)C3 150308765 NMHATAMEOXJEDB-MRVPVSSYSA-N 187.242 1.910 0 30 ADAC COC(=O)C[C@@H]1CC(=O)C1(C)C 196726242 PNWUEQSTDZUMGZ-LURJTMIESA-N 170.208 1.165 0 30 ADAC NC1(C2CC(F)(F)C2)CC1 213645553 GCISJYHIEZGMAU-UHFFFAOYSA-N 147.168 1.523 0 30 ADAC C[C@@H]1C[C@@H]2C[C@H]1CN2 224833559 IAHLNSNMWRARQE-DSYKOEDSSA-N 111.188 1.004 0 30 ADAC OC[C@@H]1C[C@H]2CCCC[C@@H]2O1 238854993 QAKBGCPVNOIYAO-VGMNWLOBSA-N 156.225 1.326 0 30 ADAC C1CO[C@@H]([C@@H]2NCC23CCC3)C1 238857060 XYMUNDPNQNXVDR-BDAKNGLRSA-N 167.252 1.308 0 30 ADAC in-vitro O=C1CCC[C@@H]2CSC[C@H]12 675050314 PJICDSLVAPPMNU-RQJHMYQMSA-N 156.250 1.719 0 30 ADAC CC(=O)N(CC(C)C)C(C)=O 1995159 WQJBTSUJPQKSOP-UHFFFAOYSA-N 157.213 1.037 0 30 ADAC C[C@@H](C(=O)O)n1cc2ccccc2n1 6020184 RXUSAGANKMHYPS-ZETCQYMHSA-N 190.202 1.682 0 30 ADAC O=C(O)[C@@H]1CN[C@@H]2CCCC[C@H]2C1 34253851 QTEVAKSTUJYKSC-XHNCKOQMSA-N 183.251 1.239 0 30 ADAC C1=NCSc2cccnc21 39051773 FIGLPIFIEVRDRU-UHFFFAOYSA-N 150.206 1.564 0 30 ADAC CCC1=NO[C@H](C(C)=O)C1 39069127 DLANIMXIMYMWLH-ZETCQYMHSA-N 141.170 1.130 0 30 ADAC NCCc1ccc(F)cc1O 82844032 APHKJEVNOSGXII-UHFFFAOYSA-N 155.172 1.033 0 30 ADAC NOCc1cc(F)cc(F)c1 84931300 SGKIIDXBBUOHGP-UHFFFAOYSA-N 159.135 1.355 0 30 ADAC O=C(O)c1ccnc2ncsc12 89229297 SFLWGPAEXQMNGT-UHFFFAOYSA-N 180.188 1.390 0 30 ADAC in-vitro C1CC(C[C@H]2CCCN2)C1 107396311 GHUHWTSTIMJIID-SECBINFHSA-N 139.242 1.929 0 30 ADAC CC(=O)[C@@H]1C(=O)[C@H](C)CC(C)(C)C1=O 116556855 NZMPUCGPIWVSMA-HTRCEHHLSA-N 196.246 1.396 0 30 ADAC COCc1ccns1 145916337 ZZZOBRKIOJLYMC-UHFFFAOYSA-N 129.184 1.290 0 30 ADAC Nc1ccc(C(=O)O)c2cnccc12 201845571 VEOLBWPFQVQACB-UHFFFAOYSA-N 188.186 1.515 0 30 ADAC C[C@@H](CC(C)(F)F)C(=O)O 575557774 JXXNCQQYDYGIET-BYPYZUCNSA-N 152.140 1.752 0 30 ADAC CN1CCN([C@@H]2C[C@@H]3C[C@@H]3C2)CC1 585138953 TUADJFYUDOMBMS-URLYPYJESA-N 180.295 1.032 0 30 ADAC COc1c(C)cnc(CC(=O)O)c1C 19844421 LZMZVGRJWUJXEV-UHFFFAOYSA-N 195.218 1.334 0 30 ADAC c1cc(CC[C@H]2CCCN2)ccn1 20439658 SVQFYYLZTGBKBP-LLVKDONJSA-N 176.263 1.766 0 30 ADAC CC[C@@](F)(Br)C(=O)O 31176456 ANIPJKJALQRDET-BYPYZUCNSA-N 184.992 1.542 0 30 ADAC Cc1cc(C(C)C)[nH]c(=O)c1 32302724 DJDFJASMOVFERV-UHFFFAOYSA-N 151.209 1.807 0 30 ADAC C[C@H]1CC(C)(C)OC1=O 34448133 MERKSIJKRHUJNG-YFKPBYRVSA-N 128.171 1.348 0 30 ADAC in-vitro C[C@@H]1C[C@H]1c1cc(N)[nH]n1 34939701 PNHOYOOOPIXCBT-RFZPGFLSSA-N 137.186 1.115 0 30 ADAC in-vitro CCc1cccc(N2CCNCC2)n1 39115471 BHERUCWARRWLPH-UHFFFAOYSA-N 191.278 1.054 0 30 ADAC CCOC(=O)N1CCC[C@H]1COC 39128484 ZCBDEBYJDRFQJB-QMMMGPOBSA-N 187.239 1.254 0 30 ADAC NCCC1(CC(=O)O)CCCCC1 83341073 OFESFQMJGZJFQT-UHFFFAOYSA-N 185.267 1.760 0 30 ADAC N[C@H](CCO)C1CCCCCC1 84328866 MTVLOLXXZRGNMB-SNVBAGLBSA-N 171.284 1.667 0 30 ADAC c1csc([C@H]2CSCCN2)n1 84347329 HPKMLARIOKMSDQ-ZCFIWIBFSA-N 186.305 1.521 0 30 ADAC in-vitro CC(C)(CN)c1cccc(Cl)n1 95761267 BNNCJCHPGJUKDD-UHFFFAOYSA-N 184.670 1.971 0 30 ADAC O=C(O)c1cc(O)cc(Cl)n1 95761396 RVODJCLYRVGJGE-UHFFFAOYSA-N 173.555 1.139 0 30 ADAC CC(=O)NCn1cnc2ccccc21 95923471 LFKPPHQFHFJLLM-UHFFFAOYSA-N 189.218 1.130 0 30 ADAC CCOc1cncs1 96328552 CAYSHAOATVWHSR-UHFFFAOYSA-N 129.184 1.542 0 30 ADAC OCC[C@H]1C=CCC1 113901874 DNITZIKVBPIDEY-ZETCQYMHSA-N 112.172 1.335 0 30 ADAC O=C1CCC[C@H](CF)C1 219153600 JDUQDQSDHBNEIE-LURJTMIESA-N 130.162 1.715 0 30 ADAC CC(=O)C12CCC(O)(CC1)CC2 238057780 SVEJAAQSGRPVRZ-UHFFFAOYSA-N 168.236 1.661 0 30 ADAC Cc1oncc1[C@@H](C)O 238393065 QHSPNNPWVCTCSL-SCSAIBSYSA-N 127.143 1.036 0 30 ADAC in-vitro C[C@@]1(CO)C[C@@H]2C[C@@H]2C1 238489782 HLWSXPYOJYJETE-JIGDXULJSA-N 126.199 1.415 0 30 ADAC in-vitro CC(=O)[C@@H]1C[C@H](C)[C@@H]1N1CCCC1 238492519 IQLSDZJGKWMPDI-LSJOCFKGSA-N 181.279 1.696 0 30 ADAC O[C@@H]1C=Cc2ccccc21 2032278 KWRSKZMCJVFUGU-SECBINFHSA-N 132.162 1.747 0 30 ADAC CC(=O)OC1Cc2ccccc2C1 13510071 QIOFUOQHSJNCIX-UHFFFAOYSA-N 176.215 1.717 0 30 ADAC in-vitro NCCCOCCOc1ccccc1 19405160 WQFCFMPMUNOOTQ-UHFFFAOYSA-N 195.262 1.431 0 30 ADAC O=C1CC[C@H]2CCC=CN12 25893005 HFRZSNMRCDXBMM-SSDOTTSWSA-N 137.182 1.285 0 30 ADAC CC1(C)O[C@@]12CCCCC2=O 32177864 KHMIGEOLXGGVMM-SECBINFHSA-N 154.209 1.677 0 30 ADAC CCNc1cccc(F)c1N 37419153 XMZKDSDKCUGMJT-UHFFFAOYSA-N 154.188 1.840 0 30 ADAC in-vitro CN[C@H](C(=O)OC)c1cccc(F)c1 37458365 BBYNNNVDOWGFDJ-VIFPVBQESA-N 197.209 1.259 0 30 ADAC Sc1ccc(C2=NCCN2)cc1 39132887 SREFMTBBMBSAGZ-UHFFFAOYSA-N 178.260 1.325 0 30 ADAC NC1CCC(c2ncno2)CC1 40454100 KDCVAJDCQDCSPQ-UHFFFAOYSA-N 167.212 1.055 0 30 ADAC in-vitro CC1(C)SCC[C@@H]1CO 238193937 GFDWLEXEMUNQLX-ZCFIWIBFSA-N 146.255 1.510 0 30 ADAC CCN1C[C@@H]2CCCC[C@@H]2[C@H]1CN 256014784 YYSSMFOAHVIONA-GARJFASQSA-N 182.311 1.456 0 30 ADAC CO[C@@H]1C[C@H]2CC[C@H]1C[C@@H]2C(=O)O 584599826 REGWVCMTVQPFKN-RYPBNFRJSA-N 184.235 1.522 0 30 ADAC NNc1cc(Cl)nc(Cl)c1 3958496 ZOZAXELOAJLSFK-UHFFFAOYSA-N 178.022 1.674 0 30 ADAC in-vitro C[C@H]1Cc2nc(N)nc(N)c2C[C@H]1C 4299767 YJIMQDHSBBJNSH-RITPCOANSA-N 192.266 1.012 0 30 ADAC CN(CC(C)(C)C)N=O 5352322 XEAQPCFJFQRDDZ-UHFFFAOYSA-N 130.191 1.646 0 30 ADAC CCc1cc(CO)ccn1 34049592 KMRUOPWMFMXHMI-UHFFFAOYSA-N 137.182 1.136 0 30 ADAC CC1(C)Nc2ccc(N)cc2NC1=O 34500128 HWAFACFCKALSPS-UHFFFAOYSA-N 191.234 1.411 0 30 ADAC COCCN(C)c1ccccc1CN 44383455 VUHMKIBCELMPTP-UHFFFAOYSA-N 194.278 1.228 0 30 ADAC CCn1cnc2c(N)cccc21 45238270 LTDZWFXBUPOIGU-UHFFFAOYSA-N 161.208 1.638 0 30 ADAC COc1cccc([C@@H]2CCNC2=O)c1 58521453 APJVOLKWSDLMLF-JTQLQIEISA-N 191.230 1.299 0 30 ADAC O=C(O)[C@H](O)C1CCCCCCC1 85446066 MNIILZGXBQLWTG-SECBINFHSA-N 186.251 1.792 0 30 ADAC C1=CC2=C3C[C@@H](C2=C1)c1nonc13 100313984 VUSHDMRMOQQBSB-ZETCQYMHSA-N 170.171 1.820 0 30 ADAC CC[C@](C)(CN)COC 107396058 HQYVBKNCJCUZIY-SSDOTTSWSA-N 131.219 1.008 0 30 ADAC C=C1C=CC1=C 111343418 WHCRVRGGFVUMOK-UHFFFAOYSA-N 78.114 1.669 0 30 ADAC CC(C)c1cc(CO)ccn1 143833805 SYVMOANTGUMCFG-UHFFFAOYSA-N 151.209 1.697 0 30 ADAC CC(=O)c1cc([Si](C)(C)C)on1 238852887 HQUSAOJEENUNQW-UHFFFAOYSA-N 183.283 1.422 0 30 ADAC in-vitro C[C@H]1C[C@](C)(Br)C(=O)O1 1556976 UIGUFPIRJDSCNF-NJGYIYPDSA-N 193.040 1.475 0 30 ADAC CC(=O)COc1cccc(C)c1 1749799 CMZUPPWOTAZLEZ-UHFFFAOYSA-N 164.204 1.963 0 30 ADAC CC[C@@H](F)C(=O)OC(C)C 2000442 SIKPUIVEAYEIBW-ZCFIWIBFSA-N 148.177 1.686 0 30 ADAC CC(C)[C@H]1CC[C@@](C)(O)C[C@H]1O 33952959 IIZCEIWXLSJQFP-OPRDCNLKSA-N 172.268 1.554 0 30 ADAC CC(=O)N1CCCCC=CC1=O 39072094 BWFROIJTDGGSDK-UHFFFAOYSA-N 167.208 1.102 0 30 ADAC O=C1COc2sccc2N1 75592203 NWZGTMFBQTXYPI-UHFFFAOYSA-N 155.178 1.079 0 30 ADAC CC(C)(C(=O)O)[C@H]1CCCCN1 82400447 OKBPZSIXSHODKJ-SSDOTTSWSA-N 171.240 1.239 0 30 ADAC O=C(O)CCCCCN1CCCC1 82719833 XQDDFZCLVVSUCK-UHFFFAOYSA-N 185.267 1.727 0 30 ADAC OC(CC1CC1)CC1CC1 87581097 UYOSTXIRQHMYID-UHFFFAOYSA-N 140.226 1.948 0 30 ADAC CC(C)(C)[C@@H]1C[C@H]1C(=O)O 104721242 JFJVSZSPJXVIHD-PHDIDXHHSA-N 142.198 1.753 0 30 ADAC CCOC(OCC)[C@@H]1CS1 136250720 GYCPBWLOPJYMCN-LURJTMIESA-N 162.254 1.501 0 30 ADAC C[C@@]1(C(=O)O)CCC(F)(F)C1 213852365 RQOUOWUWKACQCO-ZCFIWIBFSA-N 164.151 1.897 0 30 ADAC Cc1ccc(OC=O)cc1 1995130 NEIANUMOAXBNRT-UHFFFAOYSA-N 136.150 1.530 0 30 ADAC CCO[C@@H](C[C@@H](CC)OC)OC 33611525 XAPMEYQVHUTUEC-BDAKNGLRSA-N 176.256 1.811 0 30 ADAC CC(C)C[C@H](CC(=O)O)C(=O)O 33648599 PIYZBBVETVKTQT-ZCFIWIBFSA-N 174.196 1.208 0 30 ADAC in-vitro CCc1noc(C(=O)O)c1C 39123958 DFHPRLGWOIJFMP-UHFFFAOYSA-N 155.153 1.244 0 30 ADAC COC[C@H](N)c1ccccc1Cl 49672262 SBYMVNSARKLOOK-VIFPVBQESA-N 185.654 1.986 0 30 ADAC O[C@@H]1COc2ccc(F)cc21 71250695 YQBZKBUZKDPWJW-SSDOTTSWSA-N 154.140 1.252 0 30 ADAC OCC(F)(F)CC1CC1 75411853 TUEROEBTAXNABC-UHFFFAOYSA-N 136.141 1.414 0 30 ADAC C[C@H](N)COc1ccccc1C(=O)O 115708316 UWBZOUWRFBENTM-ZETCQYMHSA-N 195.218 1.111 0 30 ADAC NC1CC[C@H]2C[C@@H]2CC1 616568790 MSEYJZSHQKZRCS-BQBZGAKWSA-N 125.215 1.524 0 30 ADAC c1ccc2c(c1)C[C@@]1(CCCNC1)O2 16698335 NWVKCARSJJXIPN-GFCCVEGCSA-N 189.258 1.744 0 30 ADAC CC(=O)[C@@H]1CN=C(C(C)(C)C)O1 39072579 ZYOHRZFPXACIMR-ZETCQYMHSA-N 169.224 1.419 0 30 ADAC CC(=O)N[C@H]1CCCc2ccncc21 39126173 JKSASIPMOOVYJT-NSHDSACASA-N 190.246 1.595 0 30 ADAC CC(=O)N[C@H]1CCCc2cnccc21 39126179 SCXFURJZQIEWGK-NSHDSACASA-N 190.246 1.595 0 30 ADAC CC(=O)Nc1c(O)ccc(F)c1F 39126502 LVEATMSNJWXHOW-UHFFFAOYSA-N 187.145 1.629 0 30 ADAC CCCc1nc(N)sc1C 39134789 SZYDNYWSPDMHON-UHFFFAOYSA-N 156.254 1.986 0 30 ADAC CCC[C@@H](OC)[C@H](COC)OC 96327966 CYRZKNXBEJFRKM-BDAKNGLRSA-N 176.256 1.463 0 30 ADAC CC[C@@H](N)[C@@H]1CC1(C)C 222569263 VMNUGUKELCXBBY-NKWVEPMBSA-N 127.231 1.770 0 30 ADAC c1oc2c3cncc-3c1NC2 223483522 MLUUCEOFOVAJEL-UHFFFAOYSA-N 146.149 1.705 0 30 ADAC CC(C)c1cnc([C@@H](N)C2CC2)[nH]1 307467303 LAGZJIPWXNYSNR-VIFPVBQESA-N 179.267 1.943 0 30 ADAC CC[C@H](N)CCCCC(=O)O 13543045 UXMZXDQTOZIONB-ZETCQYMHSA-N 159.229 1.369 0 30 ADAC Nc1ncc2c(F)c(F)ccc2n1 34413967 QEZDOEMHBQDDKA-UHFFFAOYSA-N 181.145 1.490 0 30 ADAC COC(=O)[C@]1(C)[C@H]2C=CC[C@H]21 39087750 HRTAAQBSEXHMBP-LKEWCRSYSA-N 152.193 1.372 0 30 ADAC Cc1c(N)c(O)cc(O)c1Cl 39128379 HDLWNKUIXSODDH-UHFFFAOYSA-N 173.599 1.642 0 30 ADAC C[C@@H](C1CC1)n1cccn1 40932277 ARKOSZWMDXMKAY-ZETCQYMHSA-N 136.198 1.854 0 30 ADAC O=C(O)C1(CC(F)F)CC1 86350483 XZBUNPKGLRROGL-UHFFFAOYSA-N 150.124 1.506 0 30 ADAC in-vitro CC1(C)NCCCS1 87603794 VQIFQWPTFDTVTF-UHFFFAOYSA-N 131.244 1.449 0 30 ADAC in-vitro Clc1nc2c(s1)CCNC2 95774449 VZRSEORKOUEXTN-UHFFFAOYSA-N 174.656 1.442 0 30 ADAC N[C@]1(C(=O)O)C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12 100402504 UWCNBSOSTMTRND-ZBGLXGBJSA-N 195.262 1.225 0 30 ADAC CN1[C@H]2CC[C@H]1CC1(CCCN1)C2 106173769 JPTZEKNIFMYXQH-UWVGGRQHSA-N 180.295 1.365 0 30 ADAC C1=C[C@@H]2CC=12 223564379 YKTAKKMPAJVUMK-SCSAIBSYSA-N 64.087 1.101 0 30 ADAC C[C@]1(Br)C[C@H]1C(=O)O 238453351 NYZUJAVLSSPOKR-UCORVYFPSA-N 179.013 1.245 0 30 ADAC COC(=O)c1ccc2cnc(C)n2c1 238854912 PMBXXTFUUMNPPC-UHFFFAOYSA-N 190.202 1.429 0 30 ADAC in-vitro COc1cccc([C@@H](O)[C@@H](C)N)c1 20216896 HOJIHHPPMQUYQV-XCBNKYQSSA-N 181.235 1.076 0 30 ADAC O[C@@H]1OC[C@H]2CCCCC[C@H]21 39059781 ANWOUPSLWWXZBD-IWSPIJDZSA-N 156.225 1.532 0 30 ADAC C1CCN=NC1 39255477 MSBGDLOZNZOWIQ-UHFFFAOYSA-N 84.122 1.232 0 30 ADAC Cc1c[nH]c(-c2cccc(N)c2)n1 42414883 OHWFJXPJXBWLRS-UHFFFAOYSA-N 173.219 1.967 0 30 ADAC C[C@@H](C(=O)O)c1cncc(F)c1 52248357 ZWLLJWRVHONCDT-RXMQYKEDSA-N 169.155 1.409 0 30 ADAC Cc1cccc([C@H]2CCNC2=O)c1 58518790 BKYMVQQAVNFKEC-SNVBAGLBSA-N 175.231 1.599 0 30 ADAC Clc1cc2c(cn1)CCNC2 85223484 RLNPCQYWZZVSLT-UHFFFAOYSA-N 168.627 1.381 0 30 ADAC C[C@@H]1C[C@H]2CC[C@@H](C2)N1 104695748 DXYXVBMJLDTMFS-PRJMDXOYSA-N 125.215 1.537 0 30 ADAC CC[C@H]1CCC[C@@]1(C)N 113480430 PMAAOXPIVQNQJC-JGVFFNPUSA-N 127.231 1.914 0 30 ADAC O=C(O)C[C@@H]1CC[C@@H]2C[C@H]2C1 211931887 NJGZYXPJPARJDI-BWZBUEFSSA-N 154.209 1.897 0 30 ADAC COc1cc([C@@H](C)N)c(F)cc1F 258165626 VIRDKXFXSULVKZ-RXMQYKEDSA-N 187.189 1.993 0 30 ADAC COC1(OC)C(C)(C)C(O)C1(C)C 307550602 RGNCWRBXOHYNFM-UHFFFAOYSA-N 188.267 1.402 0 30 ADAC in-vitro O=[S@](O)c1ncccc1Cl 585672442 BREHSSLBKGMJQU-UHFFFAOYSA-N 177.612 1.316 0 30 ADAC CCN(C[C@H](C)O)c1ccccc1 5316568 FLSMFIOMSYLMGZ-JTQLQIEISA-N 179.263 1.894 0 30 ADAC COC(/C=C/C1CC1)OC 22016917 NKTIKJLVFCWHIQ-AATRIKPKSA-N 142.198 1.572 0 30 ADAC O=C(O)c1nc(Cl)c2ccnc-2[nH]1 35635548 QXJMRRZNXLKOKU-UHFFFAOYSA-N 197.581 1.261 0 30 ADAC COC(=O)[C@@H]1CC[C@@H](C)C1 39087385 JEKZTDHRSRGRJE-RNFRBKRXSA-N 142.198 1.596 0 30 ADAC OC(=S)c1cccc(F)c1O 39128148 SNPJSQAASIVTJO-UHFFFAOYSA-N 172.180 1.765 0 30 ADAC C[C@H]1CC[C@@H](CN)C1 70621823 KVGLUIXQRLCKPF-NKWVEPMBSA-N 113.204 1.381 0 30 ADAC in-vitro NCc1cccc2c1CCOC2 82850726 WURFAYKQZFHJTM-UHFFFAOYSA-N 163.220 1.218 0 30 ADAC in-vitro CC1(c2ccnc(N)n2)CC1 87367396 HUANVKDIFDMYLQ-UHFFFAOYSA-N 149.197 1.110 0 30 ADAC O[C@@H]1CO[C@@H]1c1ccccc1 107117094 NYSJWCOGGURCCI-RKDXNWHRSA-N 150.177 1.119 0 30 ADAC NCc1cc(C(F)(F)F)on1 107780242 NXNMFIMTQQLGMC-UHFFFAOYSA-N 166.102 1.152 0 30 ADAC OCc1cccc([C@H]2CCNC2)c1 238695999 LAMJNKGYVVMXPJ-NSHDSACASA-N 177.247 1.256 0 30 ADAC FC1(F)C[C@@H]1[C@H]1CCCNC1 719030449 MZNFUFKYAJNTNK-NKWVEPMBSA-N 161.195 1.641 0 30 ADAC NNCCOc1ccccc1Cl 19168393 BBFHMOACPZJBCF-UHFFFAOYSA-N 186.642 1.182 0 30 ADAC NC[C@H]1CCc2ncsc2C1 33874364 KZMOYPDEKDQCQQ-LURJTMIESA-N 168.265 1.207 0 30 ADAC O[C@@H]1CC[C@@H]2C[C@H](O)CC[C@H]2C1 33950163 OIXGILBUABDWRY-UTINFBMNSA-N 170.252 1.308 0 30 ADAC CC(=O)OCCc1cccs1 38647419 DNAUTCUGZWKQBZ-UHFFFAOYSA-N 170.233 1.854 0 30 ADAC C[C@@H]1Nc2c(N)cccc2NC1=O 39114072 GYUVGPGKWRYRNT-YFKPBYRVSA-N 177.207 1.021 0 30 ADAC CC(=O)N(C)C(=S)C(F)(F)F 39126406 ZCLLLRNHRHRVCV-UHFFFAOYSA-N 185.170 1.354 0 30 ADAC CNc1ccnn1-c1ccccc1 39276535 LHROKLSNUJKPQF-UHFFFAOYSA-N 173.219 1.914 0 30 ADAC CCc1n[nH]c(CC(F)(F)F)n1 48630751 PLOKFVJEYIEYLG-UHFFFAOYSA-N 179.145 1.472 0 30 ADAC in-vitro Cc1ccc(C2=CCNCC2)cn1 62948450 BZVPPEUJUXJDHD-UHFFFAOYSA-N 174.247 1.767 0 30 ADAC in-vitro FC(F)(F)CC1CCNCC1 74942553 KFZIRTLPMRPYID-UHFFFAOYSA-N 167.174 1.938 0 30 ADAC in-vitro C1CCn2c(nnc2[C@H]2CCCN2)C1 83278524 SRNJTVMJFGYBPH-MRVPVSSYSA-N 192.266 1.039 0 30 ADAC c1nc(C2CC2)c2cc[nH]c2n1 89223806 SXSRWLKVTNRHNT-UHFFFAOYSA-N 159.192 1.835 0 30 ADAC CC(=O)OC1=CN[C@H]2C=CC=C[C@@H]12 100242040 DICBQEWGBMWJME-BDAKNGLRSA-N 177.203 1.105 0 30 ADAC O=C(O)c1nocc1C1CC1 102302251 QIKFCCNHPVCHHL-UHFFFAOYSA-N 153.137 1.250 0 30 ADAC N[C@H]1CCc2ccc(Cl)nc21 230537334 YALKFRLJYPZINN-LURJTMIESA-N 168.627 1.681 0 30 ADAC COc1ccc2c(c1)[C@@H](C)C(=O)N2C 2524745 OEFXMHVYDQGQRW-SSDOTTSWSA-N 191.230 1.775 0 30 ADAC CCC[C@@H](C)CC(=O)OC 2578926 VPROXMOZLPCRJN-SSDOTTSWSA-N 144.214 1.986 0 30 ADAC CC(C)=CC(C)(C)CO 5195370 BIIWBYUXAOCDCC-UHFFFAOYSA-N 128.215 1.971 0 30 ADAC OCOCc1ccccc1 5933554 PETXWIMJICIQTQ-UHFFFAOYSA-N 138.166 1.153 0 30 ADAC C=CC[C@@H]1CCCO1 34108013 XZDANOMTLOHFOZ-SSDOTTSWSA-N 112.172 1.742 0 30 ADAC CC(C)(C)OC(=O)CNC1CC1 37394082 LGKPVZIVBPCRDS-UHFFFAOYSA-N 171.240 1.080 0 30 ADAC CC(C)OC(=O)[C@@H]1CCn2cccc21 39291845 HZKXABCPABDVLS-SECBINFHSA-N 193.246 1.927 0 30 ADAC CS(=O)(=O)c1ncccc1Cl 39647312 DRMAWMZBOGVBMD-UHFFFAOYSA-N 191.639 1.139 0 30 ADAC C[C@@H]1CNCCN1c1ccc(F)cn1 54375407 AZVFVDFEACKOBF-MRVPVSSYSA-N 195.241 1.019 0 30 ADAC O=C(O)[C@@H]1Sc2ccccc2C1=O 100176135 ASIOJPGWNLDLKC-MRVPVSSYSA-N 194.211 1.428 0 30 ADAC N[C@H]1CCOc2ncc(Cl)cc21 238607845 YBWNMJDCUVDGSN-ZETCQYMHSA-N 184.626 1.517 0 30 ADAC CO[C@H]1C[C@H](CN)C12CCC2 306223787 ZVBGDGWTDBKKFO-SFYZADRCSA-N 155.241 1.150 0 30 ADAC CC1(C)[C@@H](CN)C1(F)F 306311032 UTNUCECZJQCGGS-SCSAIBSYSA-N 135.157 1.236 0 30 ADAC CC(C)OC(=O)CCCCCCN 2036782 KJADKQLSEANQSZ-UHFFFAOYSA-N 187.283 1.847 0 30 ADAC O=C(O)/C=C/[C@@H]1C[C@@H]2C=C[C@H]1C2 2169999 PSQVRPSVCYLDTE-GYPDQYIGSA-N 164.204 1.839 0 30 ADAC C[C@H]1Cc2nc(N)nc(N)c2C[C@@H]1C 4299768 YJIMQDHSBBJNSH-WDSKDSINSA-N 192.266 1.012 0 30 ADAC C=CN(CC)N=O 5649594 KAXILSKFDQXZPP-UHFFFAOYSA-N 100.121 1.133 0 30 ADAC CO[C@@H]1COc2ccccc2[C@H]1N 19268607 JJQOGXMKYFUYSZ-NXEZZACHSA-N 179.219 1.094 0 30 ADAC CCOCCNc1ccccc1N 22007283 GWPMHCQNDHPVMQ-UHFFFAOYSA-N 180.251 1.717 0 30 ADAC CN1C(=O)CC[C@@H]1c1cccn1C 32220892 RSPGYZFTMZIFEC-SECBINFHSA-N 178.235 1.318 0 30 ADAC CCO[P@](C)(=O)CCCN 34115445 BFMKMKPANRDAFF-JTQLQIEISA-N 165.173 1.280 0 30 ADAC CSCC[C@H](O)C(=O)OC(C)C 34278775 HTDCLHZBSWMJGI-ZETCQYMHSA-N 192.280 1.052 0 30 ADAC CC(C)Oc1cc(N)ccc1C(=O)O 34885736 LRAHWRSVLGUIII-UHFFFAOYSA-N 195.218 1.754 0 30 ADAC CC[C@@H](C)OC(=O)c1c[nH]cn1 39132588 MJUCGFJGBBHBFY-ZCFIWIBFSA-N 168.196 1.365 0 30 ADAC O=[N+]([O-])C1=Cc2ccccc2OC1 39437781 PNXCGUHRJZGVPT-UHFFFAOYSA-N 177.159 1.697 0 30 ADAC Cc1ccnc(N2CCC[C@@H](N)C2)c1 40434959 JNFYUUOPPKZDRM-SNVBAGLBSA-N 191.278 1.318 0 30 ADAC CC[C@@H](C)Oc1cc(CN)ccn1 48263499 GKQRPDYZKWKDRW-MRVPVSSYSA-N 180.251 1.718 0 30 ADAC in-vitro COC(=O)CC1(OC)CCC1 97053820 IDCBAIACJCWGJQ-UHFFFAOYSA-N 158.197 1.119 0 30 ADAC in-vitro Cc1ccccc1C([N+](=O)[O-])[N+](=O)[O-] 140003146 QJPUNJSDSHEBGY-UHFFFAOYSA-N 196.162 1.547 0 30 ADAC Nc1ccc(C[C@H](F)C(=O)O)cc1 144003938 XOLALOBQKOOKOJ-QMMMGPOBSA-N 183.182 1.234 0 30 ADAC COC(=O)c1ccnc(C)c1OC 238323175 CGHHPKYJSXPRNV-UHFFFAOYSA-N 181.191 1.185 0 30 ADAC O=C1CCCC2(CCC2)N1 687677905 ZYOFJVPPUNZKAX-UHFFFAOYSA-N 139.198 1.209 0 30 ADAC c1ccc(CC[C@H]2CCCN2)nc1 20439651 UTQRWQYEEUMJOA-LLVKDONJSA-N 176.263 1.766 0 30 ADAC CC(=O)c1cc(C)nnc1Cl 34540434 NNXOEVFKPKKZTN-UHFFFAOYSA-N 170.599 1.641 0 30 ADAC Nc1ccc(-c2ccccn2)nn1 44118190 JEKCQEZCDAWMIR-UHFFFAOYSA-N 172.191 1.121 0 30 ADAC in-vitro CC[C@H](N)CC1CC1 44403335 JCXKPIBKDPHVEY-ZETCQYMHSA-N 113.204 1.524 0 30 ADAC in-vitro [O-][n+]1cc(S)nc2ccccc21 45823573 ZMJLPRXBHWNCAQ-UHFFFAOYSA-N 178.216 1.157 0 30 ADAC CCN1CCC[C@@H]1[C@@H]1CCCN1 51357135 OVYCGVYGAZPFRY-VHSXEESVSA-N 168.284 1.223 0 30 ADAC CN1CCN[C@](C)(c2ccccc2)C1 82926171 HFTTUYYCBKAFQF-LBPRGKRZSA-N 190.290 1.437 0 30 ADAC O[C@@H]1CO[C@H](c2ccccc2)C1 87471313 CLLMDDBRVJALNV-UWVGGRQHSA-N 164.204 1.509 0 30 ADAC in-vitro COc1cc(C)c2c(c1C)CC(=O)N2 138413460 BXEUBZUSVSUCDT-UHFFFAOYSA-N 191.230 1.807 0 30 ADAC C[C@H]1c2ccccc2O[C@H]1CO 199835141 YXDVMJFEKYTFRB-XVKPBYJWSA-N 164.204 1.543 0 30 ADAC O=[S@@](O)CCCC(F)(F)F 200187681 HLYXOHOLIUKLQP-UHFFFAOYSA-N 176.159 1.551 0 30 ADAC OC[C@H]1CCNC[C@H]1c1ccccc1 221051303 ZCHBWGAXWDCMCW-NEPJUHHUSA-N 191.274 1.372 0 30 ADAC C[C@]1(C(F)(F)F)C[C@@H]1N 235742523 YXIUDBKOWARQFR-IMJSIDKUSA-N 139.120 1.286 0 30 ADAC COc1cc([C@@H](C)N)sn1 306315357 ASFGWZAQOIZAQV-SCSAIBSYSA-N 158.226 1.171 0 30 ADAC C[C@H]1CC(=O)NN=C1c1cccs1 78722 BOCCVGZLBZVNLV-LURJTMIESA-N 194.259 1.608 0 30 ADAC CC1=CC[P@](C)(=O)C1 5457684 IAWDXWMSIQOZTQ-QMMMGPOBSA-N 130.127 1.939 0 30 ADAC COC(COC1CCCCC1)OC 33608662 CNBQYSJVWUILKY-UHFFFAOYSA-N 188.267 1.955 0 30 ADAC CC(=O)Nc1ccc(C=O)c(F)c1 38386869 AOAORRVOMIFUPI-UHFFFAOYSA-N 181.166 1.597 0 30 ADAC CCOC(=O)CC(=O)[C@H](C)CC 39434892 KHIHEUAINZCGRS-SSDOTTSWSA-N 172.224 1.555 0 30 ADAC in-vitro COC(=O)[C@H]1[C@H](C#CCl)C1(C)C 59707532 HWMVHEYJJUNKST-NKWVEPMBSA-N 186.638 1.631 0 30 ADAC NCc1ccn(-c2ccc(F)cc2)n1 72235984 NPLXCLIJTPVZEB-UHFFFAOYSA-N 191.209 1.470 0 30 ADAC Cc1nc2c([nH]1)CCC[C@@H]2N 82841145 MFILDUCKVNXUMJ-LURJTMIESA-N 151.213 1.054 0 30 ADAC CC1(C)C[C@]2(CCN2)CCO1 84179108 RDWIKJPWKXUZJW-VIFPVBQESA-N 155.241 1.308 0 30 ADAC N[C@@H]1CCOc2c(C(=O)O)cccc21 104530366 QRJZDAQMJZIVIE-MRVPVSSYSA-N 193.202 1.167 0 30 ADAC S=c1[nH]cncc1Cl 104631874 QXKSCMNLROLRBM-UHFFFAOYSA-N 146.602 1.793 0 30 ADAC CCOC/C(=C\OC)C(=O)OCC 117706864 NCEXFFIQEINAEO-SOFGYWHQSA-N 188.223 1.116 0 30 ADAC O=C(O)c1ccc2c(c1)NCCCN2 259428479 YZHCDQQWMVAIAP-UHFFFAOYSA-N 192.218 1.612 0 30 ADAC CC(C)[C@@H]1CC[C@H](C(=O)O)[C@H](C)N1 299805535 SPNZXSUREKFZGT-CIUDSAMLSA-N 185.267 1.484 0 30 ADAC O=C(O)[C@@H]1CCC[C@@H](C2CC2)O1 307246342 XSXHYWGHIZYMJF-YUMQZZPRSA-N 170.208 1.419 0 30 ADAC c1cnc2c(c1)CO[C@@]21CCCNC1 2265385748 OOPPEXKAMNBGCQ-LLVKDONJSA-N 190.246 1.191 0 30 ADAC CNc1cnc(Cl)nc1Cl 1574287 FOHHFPFNTZZRLP-UHFFFAOYSA-N 178.022 1.825 0 30 ADAC C[C@@H]1N=C(Cc2ccccc2)NO1 34413722 XOVDKWYUYAJVRS-MRVPVSSYSA-N 176.219 1.508 0 30 ADAC in-vitro NC(=O)c1ccc(N)c(Cl)c1 38861417 CAKXLUKGDDPPIT-UHFFFAOYSA-N 170.599 1.021 0 30 ADAC CO[C@@H]1C[C@H](C)O[C@@H](OC)C1 39089467 FBZVZMDKKTZELT-XLPZGREQSA-N 160.213 1.173 0 30 ADAC Nc1cc2cccnc2cc1N 39117934 ZBXIQBCLORJSET-UHFFFAOYSA-N 159.192 1.399 0 30 ADAC CCOc1csc(C)n1 39134865 QNUQITXNECRQLZ-UHFFFAOYSA-N 143.211 1.850 0 30 ADAC CC[C@@H]1C[C@@H]1CCO 77921266 IPKMDCPNAOYUEB-RQJHMYQMSA-N 114.188 1.415 0 30 ADAC CCC[C@]1(C)CCN1 84179141 CBUGIKMBMTWDAP-SSDOTTSWSA-N 113.204 1.539 0 30 ADAC O=C(O)C[C@@H]1CCCC1(F)F 84302812 KOKUGISIHTUPJT-YFKPBYRVSA-N 164.151 1.897 0 30 ADAC NCc1ccc(Cl)c(F)n1 95762283 QBPSPGMGCNKVBH-UHFFFAOYSA-N 160.579 1.333 0 30 ADAC C[C@@H]1C(=O)Nc2cccc3ncn1c23 95923816 VRQSPYXESBSCQW-ZCFIWIBFSA-N 187.202 1.549 0 30 ADAC C[C@@]1(C(=O)O)CCCC1(F)F 221193350 KCPKXCBWPUZJAP-LURJTMIESA-N 164.151 1.897 0 30 ADAC COC(=O)c1cc2c(s1)CC[C@H]2O 260722681 JFFLOOGLLMNPIZ-ZCFIWIBFSA-N 198.243 1.514 0 30 ADAC OC[C@@H]1C[C@H]2CCC[C@H]12 306434686 AHDRZMIBSREKRW-CSMHCCOUSA-N 126.199 1.415 0 30 ADAC C[C@@]1(C(=O)O)CCO[C@]12CC2(F)F 950757292 PTAZIOFIOQWQFE-NKWVEPMBSA-N 192.161 1.275 0 30 ADAC CCCCC[C@H](CO)C(C)=O 1850313 XLFYWCDNLLZTIW-SECBINFHSA-N 158.241 1.764 0 30 ADAC endogenous,in-man Cc1cnoc1C 5783285 BSWGZCMLNFBDEZ-UHFFFAOYSA-N 97.117 1.291 0 30 ADAC COc1ccc2c(c1)ncc1nccn12 13209218 WDZYHPBGLGNUOQ-UHFFFAOYSA-N 199.213 1.891 0 30 ADAC N[C@@H]1CCc2cnccc21 25920364 YNLBESQCEDPLSW-MRVPVSSYSA-N 134.182 1.028 0 30 ADAC COc1cccc(O[C@H](C)[C@H](C)N)c1 41053986 YKMDWAMCRNZIEF-DTWKUNHWSA-N 195.262 1.810 0 30 ADAC C[C@@H](O)CCOC(C)(C)C 44226366 FXMSTCZCFZLJTC-SSDOTTSWSA-N 146.230 1.572 0 30 ADAC Cn1ccc2cc(C(N)=O)ccc21 75847339 LXQCEPCLSUDYLW-UHFFFAOYSA-N 174.203 1.277 0 30 ADAC COC(C)(OC)c1nccs1 91301964 PEICOESQHKFTRG-UHFFFAOYSA-N 173.237 1.609 0 30 ADAC CCC/C=C1\NC(=O)C2(CCCC2)N1 100318719 BXQFUONBIHWEER-RMKNXTFCSA-N 194.278 1.660 0 30 ADAC C[C@@H](N)C[C@H]1CCCCN1C 107948050 IHWRCCVYUBWINU-RKDXNWHRSA-N 156.273 1.208 0 30 ADAC COc1cccc2nc(C(=O)O)cn12 108268560 VYFUMCCVBVAUDV-UHFFFAOYSA-N 192.174 1.041 0 30 ADAC Cc1ccc(/C=C/[N+](=O)[O-])cn1 132914523 SHFOVTPOZDIGET-SNAWJCMRSA-N 164.164 1.637 0 30 ADAC OCC[C@@H]1CC[C@@H]2C[C@H]12 616582992 SNJHFOQLKOMMRL-XLPZGREQSA-N 126.199 1.415 0 30 ADAC FC(F)c1ncc2cnccn12 2265383633 HODXMADFFNXMFN-UHFFFAOYSA-N 169.134 1.667 0 30 ADAC COC(=O)C1=CC(C)(C)NC(C)(C)C1 5762095 DLCYEHVZFWZKKD-UHFFFAOYSA-N 197.278 1.636 0 30 ADAC CC(=O)[C@H]1C=C[C@H](C(C)=O)C1 39069827 YFFBGERWBKBMBP-IUCAKERBSA-N 152.193 1.357 0 30 ADAC NCCc1ccc2c(c1)COC2 39278906 ITZAREVHWOKQBH-UHFFFAOYSA-N 163.220 1.218 0 30 ADAC CC1(C)C[C@@]1(C)C(=O)O 76572026 CCIGAUXGHSUZMV-ZETCQYMHSA-N 128.171 1.507 0 30 ADAC Nc1c(O)ccc2[nH]ccc12 82408789 QYXWBHNPVJWQEK-UHFFFAOYSA-N 148.165 1.456 0 30 ADAC Oc1cnc(Cl)cc1F 238664297 ZZZCFDRBHNPRNB-UHFFFAOYSA-N 147.536 1.580 0 30 ADAC C[C@H]1CC(=O)N[C@H]2CC[C@H]1C2 263589450 KIAMQLNRHDTPNU-FXQIFTODSA-N 153.225 1.311 0 30 ADAC C[C@H]1C[C@@H]1c1nocc1C(=O)O 575568339 CBJUTYVSYLOKGM-WHFBIAKZSA-N 167.164 1.496 0 30 ADAC Cc1ccc(OCC(=O)N2CC2)cc1 1853587 YVWCNHGLSDUAQM-UHFFFAOYSA-N 191.230 1.216 0 30 ADAC CCCCCCC(=O)CCO 33839268 KCTDZLVBGWXNSQ-UHFFFAOYSA-N 158.241 1.908 0 30 ADAC endogenous,in-man CC(=O)[C@H]1C2C[C@@H]3C1[C@@H]3C2 34127707 SRUPJZPLNFIJOB-UUAUARBGSA-N 136.194 1.477 0 30 ADAC CC1(c2cccc(CN)c2)OCCO1 34414702 PAFHHQQXBXCRQR-UHFFFAOYSA-N 193.246 1.365 0 30 ADAC in-vitro CC1(C)[C@H]2CCC(=O)[C@H]21 36419602 ZRKSYTSBZMCHBI-FSPLSTOPSA-N 124.183 1.622 0 30 ADAC Cc1cccc2nc(NN)sc12 45237205 DGKGVSMWSIEPEK-UHFFFAOYSA-N 179.248 1.890 0 30 ADAC CSc1cnnc(Cl)n1 51040238 IXUSUOQYVFOBHA-UHFFFAOYSA-N 161.617 1.247 0 30 ADAC O=C1CCC[C@H]([C@H]2CCOC2)C1 70737471 XEQCOGGFZQKWQM-IUCAKERBSA-N 168.236 1.782 0 30 ADAC in-vitro C1CNC[C@H](C[C@@H]2CCOC2)C1 82457331 YESNEDJMLRFJMM-UWVGGRQHSA-N 169.268 1.413 0 30 ADAC in-vitro O=C(Oc1ccccc1)[C@@H]1CCCO1 232584322 FFACSENHYLWWQR-JTQLQIEISA-N 192.214 1.771 0 30 ADAC NC(=O)C1C[C@H]2CCC[C@@H]2C1 238635583 AWMLRBVKGHLMBX-RNFRBKRXSA-N 153.225 1.298 0 30 ADAC CO[C@H]1C[C@@H](CN)C12CCC2 306223792 ZVBGDGWTDBKKFO-YUMQZZPRSA-N 155.241 1.150 0 30 ADAC O=C(O)[C@H]1CC2(CCC2)CCO1 2265384622 BHRQYVILYHZZBN-SSDOTTSWSA-N 170.208 1.420 0 30 ADAC CCCC[C@H](OC(C)=O)C(=O)OC 2568165 GHPGOWZESQNRDZ-QMMMGPOBSA-N 188.223 1.281 0 30 ADAC C=CN1CC/C(=C/C)C1=O 33944064 YRFBEFZSVRNWBO-CLTKARDFSA-N 137.182 1.309 0 30 ADAC C[C@H]1Oc2ccccc2C[C@H]1N 39201800 VCGUMKZUBRBXKV-VXNVDRBHSA-N 163.220 1.337 0 30 ADAC COCCC[C@@H](N)c1cccnc1 53817065 FUECMSNVHRHPHT-SNVBAGLBSA-N 180.251 1.508 0 30 ADAC NCc1cc(C2CCOCC2)no1 69970179 JHWUDPLIXQIKIW-UHFFFAOYSA-N 182.223 1.027 0 30 ADAC CC1(C)CC[C@@H](O)[C@H](CN)C1 82405854 GJPRLMIJSXDNSB-JGVFFNPUSA-N 157.257 1.132 0 30 ADAC COc1ccc(-n2ccc(=O)[nH]2)cc1 137079678 YKGBFOVPFDTMHN-UHFFFAOYSA-N 190.202 1.174 0 30 ADAC N#C[C@]12CCC(=O)[C@H]1CC2 215368412 JZOMLTHJAVJEHS-SVRRBLITSA-N 135.166 1.269 0 30 ADAC CC(=O)CCc1ccc(OC=O)cc1 33608021 ZZFMJIBHZZTLPK-UHFFFAOYSA-N 192.214 1.743 0 30 ADAC CC[C@@H](N)Cc1ccccc1OC 36778924 YTEROTYXILFWNI-SNVBAGLBSA-N 179.263 1.975 0 30 ADAC CC1=[N+]([O-])[C@H](C)[C@@H](C)N(O)C1(C)C 39115214 FSBCMDYEKJICND-RNFRBKRXSA-N 186.255 1.218 0 30 ADAC Nc1ncccc1C(=O)C(F)(F)F 69844688 LZRWPDVXZUPHRC-UHFFFAOYSA-N 190.124 1.409 0 30 ADAC NC[C@@H]1[C@H]2CCc3ccccc3[C@H]21 82163888 LTVYOCMLTJJDDD-IJLUTSLNSA-N 173.259 1.921 0 30 ADAC in-vitro O[C@H](C1CCC1)C1CC1 83120691 RTQYMILESADSGN-MRVPVSSYSA-N 126.199 1.557 0 30 ADAC Cc1csc(C[C@H]2CCNC2)n1 84343472 HZYKQHBMSLPRCS-MRVPVSSYSA-N 182.292 1.604 0 30 ADAC CC(C)(C)OC(=O)[C@@H]1NCC12CCC2 306723511 RYAGOFRERGWKGM-QMMMGPOBSA-N 197.278 1.470 0 30 ADAC O=C1C=CC(=O)N1Cc1cccs1 99783 BCLXYIADRSPQJP-UHFFFAOYSA-N 193.227 1.173 0 30 ADAC C/C(C=O)=C/C=C/C=C(\C)C=O 5132152 AYODHZHFDRRQEZ-XDRNSHQHSA-N 164.204 1.833 0 30 ADAC N[C@@H](CF)c1ccccc1F 20285898 VWIAOZWPEBAVMJ-QMMMGPOBSA-N 157.163 1.795 0 30 ADAC C[C@H]1CCC(=O)N1C(=O)OC(C)(C)C 34353814 XEEYKPKCVNDLCR-ZETCQYMHSA-N 199.250 1.932 0 30 ADAC CCOC(=O)N1CCOCC1(C)C 36102086 KISBRJODAJVXHW-UHFFFAOYSA-N 187.239 1.254 0 30 ADAC in-vitro CCc1cnco1 38889864 YEPOTVONGBQFTP-UHFFFAOYSA-N 97.117 1.237 0 30 ADAC CC(=O)c1nsnc1C 38972916 OSHIQXIEVBAUKQ-UHFFFAOYSA-N 142.183 1.049 0 30 ADAC C[C@H](N)c1ccc(CN(C)C)cc1 58019895 PFXFWYKBVKMVLY-VIFPVBQESA-N 178.279 1.768 0 30 ADAC CC(=O)N1CCC[C@H]1C 74836064 YPWKAZSHYHFTIW-ZCFIWIBFSA-N 127.187 1.017 0 30 ADAC COc1cccnc1[C@@H](C)C(=O)O 75085866 XNURSWYPKQLOFA-ZCFIWIBFSA-N 181.191 1.278 0 30 ADAC in-vitro Clc1nccc2c1CNC2 95764365 NTPLXXUOWISXGI-UHFFFAOYSA-N 154.600 1.338 0 30 ADAC [O-][n+]1cccc2ccc3c(c21)O3 96347795 XWLPAQKXHFXGNX-UHFFFAOYSA-N 159.144 1.579 0 30 ADAC Cn1cc2cc(CC(=O)O)ccc2n1 219721391 AQXQZMXOECXDHB-UHFFFAOYSA-N 190.202 1.200 0 30 ADAC O=C(O)[C@@H]1C[C@@H]2C[C@@H]2[C@H]2C[C@H]12 263589568 NFJKPPMBDMZUKU-YOWKYNACSA-N 152.193 1.363 0 30 ADAC NC[C@H]1CCC[C@@H](C2CC2)O1 306609915 ZIWMJPFSPHUNIK-BDAKNGLRSA-N 155.241 1.293 0 30 ADAC CN(C)C=CC(=O)Nc1ccccc1 2265233868 OKCBHGFXUXGAFU-UHFFFAOYSA-N 190.246 1.700 0 30 ADAC C[C@@H]1CCOC(=O)C(C)(C)C1 6030936 JRFFZQFBDMFGRM-SSDOTTSWSA-N 156.225 1.986 0 30 ADAC CCOC(=O)c1ccc(C)c(O)c1 21303558 KDCZAKFTHLOVMV-UHFFFAOYSA-N 180.203 1.877 0 30 ADAC CO[C@@H]1CC[C@@H](C)[C@@H](OC)O1 33611149 BDZBKFMSKWKPJT-CSMHCCOUSA-N 160.213 1.378 0 30 ADAC CC[C@@H](O)CCCCC(=O)O 33820329 BUKOWKOPJSGGQK-SSDOTTSWSA-N 160.213 1.402 0 30 ADAC CC[C@H](O)c1cccc(O)c1 35569973 ZWEWBWNQZUJOIF-VIFPVBQESA-N 152.193 1.836 0 30 ADAC CCOC(=O)CC1(O)CCCC1 36448137 FFQXMPGGIREDHJ-UHFFFAOYSA-N 172.224 1.245 0 30 ADAC CC(=O)[C@H]1CN=C(C(C)(C)C)O1 39072581 ZYOHRZFPXACIMR-SSDOTTSWSA-N 169.224 1.419 0 30 ADAC CCC(=O)N(C)c1cnoc1C 39113277 GCUXNPPBUYEOEL-UHFFFAOYSA-N 168.196 1.356 0 30 ADAC Cc1cccc(C(C)(C)O)n1 39326072 ABBIAAYNPSBUFH-UHFFFAOYSA-N 151.209 1.617 0 30 ADAC Nc1c[nH]c2cc(Cl)cnc12 44712904 JYTOGRSXHXJAFO-UHFFFAOYSA-N 167.599 1.799 0 30 ADAC in-vitro C=Cc1ccc2ncc(=O)[nH]c2c1 45823601 NYQWSQWONJDLFV-UHFFFAOYSA-N 172.187 1.566 0 30 ADAC Nc1cc(Cl)nc(C=O)c1 71250752 WULNKBTWIAYXJC-UHFFFAOYSA-N 156.572 1.130 0 30 ADAC CC1(C)CCc2onc(C(=O)O)c2C1 74245203 PIIRUPQVCHKAJS-UHFFFAOYSA-N 195.218 1.888 0 30 ADAC COc1ccc(C2CCNCC2)nc1 75086697 MQQLXRHBFHHRBM-UHFFFAOYSA-N 192.262 1.557 0 30 ADAC CC(C)[C@H]1COCCC1=O 76575481 MSYRRKHGWNZJRK-SSDOTTSWSA-N 142.198 1.248 0 30 ADAC CC(C)Oc1cccc(C(=N)N)n1 81621785 WFRUFDONBJOZJO-UHFFFAOYSA-N 179.223 1.153 0 30 ADAC in-vitro Oc1cccc2c1cc1n2CCNC1 82880107 HPWLJRHXXAFKIP-UHFFFAOYSA-N 188.230 1.450 0 30 ADAC O=C(O)[C@@H](F)C1CCC1 88157888 XKGQKFCBGVZWMG-YFKPBYRVSA-N 132.134 1.209 0 30 ADAC Clc1cnc([C@@H]2CCNC2)nc1 95642188 ORNZXZSEMJFUAP-ZCFIWIBFSA-N 183.642 1.207 0 30 ADAC CC1(C)[C@H]2CCC(=O)N[C@@H]1C2 138776349 QWIDXVHOGOXFLU-NKWVEPMBSA-N 153.225 1.311 0 30 ADAC COc1nc(C)cnc1Cl 138986537 ULSNSQROYHUFOZ-UHFFFAOYSA-N 158.588 1.447 0 30 ADAC NNc1ccc(C(F)F)cc1 145715823 KUPFMNQEFBKZPL-UHFFFAOYSA-N 158.151 1.910 0 30 ADAC CCOc1cnc(C)nc1OC 32207808 GQDAASPHKDGGSH-UHFFFAOYSA-N 168.196 1.192 0 30 ADAC O=C(O)[C@@H]1C[C@@H]2CCCCC2=N1 34504928 PIBUCWVTUGZXRB-XPUUQOCRSA-N 167.208 1.475 0 30 ADAC C[C@H](C(=O)O)c1cncc(F)c1 52248356 ZWLLJWRVHONCDT-YFKPBYRVSA-N 169.155 1.409 0 30 ADAC CC(C)c1nc2c([nH]1)CNCC2 82403312 JOKMEMVYBXXTIA-UHFFFAOYSA-N 165.240 1.179 0 30 ADAC COc1oncc1Br 215553305 RXLRZIGZPDUEOM-UHFFFAOYSA-N 177.985 1.446 0 30 ADAC Cn1cc([C@H]2NCC2(C)C)cn1 225442694 ILBHCBYSCFDZRP-MRVPVSSYSA-N 165.240 1.091 0 30 ADAC O=Cc1ccc(-c2cc(O)no2)cc1 238722318 OWAKVDOUTTZFMX-UHFFFAOYSA-N 189.170 1.860 0 30 ADAC CCc1[nH]oc(=N)c1Cl 306379935 OBZHOBONJINSOU-UHFFFAOYSA-N 146.577 1.303 0 30 ADAC Sc1nnc(-c2ccccn2)s1 102513 NURSZUJTABWSTA-UHFFFAOYSA-N 195.272 1.889 0 30 ADAC COCC[C@H](C)OC 2023905 JCRQEORWPZVZJP-LURJTMIESA-N 118.176 1.058 0 30 ADAC CCCNCCCCNCCC 2560589 OHTVZIMDFZDLPB-UHFFFAOYSA-N 172.316 1.766 0 30 ADAC Cc1ccn2cncc2c1 18559857 KSGPGVYLLFVYQY-UHFFFAOYSA-N 132.166 1.643 0 30 ADAC CN(C)Cc1cc(CN)ccc1F 19276647 GHNHPYCMPFIOFX-UHFFFAOYSA-N 182.242 1.346 0 30 ADAC in-vitro CC(C)(C)C1=NO[C@@H](CO)C1 34157225 QKZPPUZEXMEYMU-ZCFIWIBFSA-N 157.213 1.170 0 30 ADAC CC1(C)SCC(=O)CC1=O 34616941 MDGCFYUNOHHXCV-UHFFFAOYSA-N 158.222 1.040 0 30 ADAC CCCCN1CCN[C@H]1C(C)C 39104446 PBYIKBYRXJBJPW-SNVBAGLBSA-N 170.300 1.674 0 30 ADAC Cc1cc([C@H]2CCN(C)C2)on1 39113236 LUGITUNNKYCYPD-QMMMGPOBSA-N 166.224 1.402 0 30 ADAC CC(C)(C)c1cnc(=O)[nH]c1 39120969 RBQAKESKRPTPTQ-UHFFFAOYSA-N 152.197 1.067 0 30 ADAC Clc1cnnc(Cl)n1 39193726 KPIJYRPECFTEDP-UHFFFAOYSA-N 149.968 1.178 0 30 ADAC CC(C)CC1(CO)CC1 85037260 QPABQBCGEKNMQI-UHFFFAOYSA-N 128.215 1.805 0 30 ADAC in-vitro COC(=O)c1nccc(Cl)c1O 95829530 VIVWLUHKTWXVMX-UHFFFAOYSA-N 187.582 1.227 0 30 ADAC COC(=O)C[C@H]1CCC[C@H](N)C1 108367949 ZBULWEPSBNFXMB-YUMQZZPRSA-N 171.240 1.067 0 30 ADAC CCC1(NC)CCOCC1 205193672 LPOIPJLVRZDCRY-UHFFFAOYSA-N 143.230 1.165 0 30 ADAC C[C@@H](N)C1CC(C)(C)C1 307028349 BMYCIMJFSWVVOI-ZCFIWIBFSA-N 127.231 1.770 0 30 ADAC N[C@@H]1CCCC2(CC1)OCCO2 688269968 AFWJCWCYDMAUKA-MRVPVSSYSA-N 171.240 1.021 0 30 ADAC CCc1cccc([S@](=O)O)n1 958528981 HMRGRHSRENNCOM-UHFFFAOYSA-N 171.221 1.225 0 30 ADAC CC1(C)O[C@@H]2CC[C@H]1C[C@H]2O 958748763 APVNWJMMPRPJSG-XLPZGREQSA-N 156.225 1.325 0 30 ADAC COC(=O)[C@H]1C[C@H](C(=O)O)C12CCC2 2265385206 QDUZRHHNJDGBSA-RNFRBKRXSA-N 198.218 1.050 0 30 ADAC CCOc1ccc(NC(=O)CF)cc1 1998326 QKTVZEKNPVUIIT-UHFFFAOYSA-N 197.209 1.993 0 30 ADAC N[C@H](CCc1cccs1)C(=O)O 57936489 ABCZLTGQCHLBFB-SSDOTTSWSA-N 185.248 1.093 0 30 ADAC Cc1ccccc1[C@H]1NCC[C@@H]1O 82398189 YSQNCOYDFIZQNN-WDEREUQCSA-N 177.247 1.390 0 30 ADAC CC(C)(C)C1CCN(N)CC1 87100582 MQLDCTKJDYQOPA-UHFFFAOYSA-N 156.273 1.618 0 30 ADAC in-vitro O[C@H](CF)COCc1ccccc1 196610325 AYJCILKNFDTXGM-SNVBAGLBSA-N 184.210 1.534 0 30 ADAC O=C1CCC[C@@H](F)CC1 217390429 BDNAROVCDHKYIH-ZCFIWIBFSA-N 130.162 1.858 0 30 ADAC CCOC(=O)[C@@]1(C(C)C)CCCNC1 260769681 NRLZMDBKJJSRIJ-NSHDSACASA-N 199.294 1.575 0 30 ADAC O=C1CS[C@H](c2cccs2)N1 99926 FYDIDBNWEMZTRC-SSDOTTSWSA-N 185.273 1.610 0 30 ADAC CC(=O)Nc1nc(C(F)(F)F)co1 2008662 WLBASKRZYJUCTA-UHFFFAOYSA-N 194.112 1.652 0 30 ADAC CC(=O)Nc1cc(C)c(O)cc1C 6069823 ZZGMQEZPGPGACB-UHFFFAOYSA-N 179.219 1.967 0 30 ADAC CC(C)[C@@H]1CCC1=O 34454765 SHZQRYVAUCNNAV-LURJTMIESA-N 112.172 1.622 0 30 ADAC CC(=O)CC[C@@H]1C=NCC1 39068946 UYRRSSHGIDCHOE-QMMMGPOBSA-N 139.198 1.446 0 30 ADAC CN(C)Cc1cncs1 39079047 KPPSPOPQZZDHPC-UHFFFAOYSA-N 142.227 1.205 0 30 ADAC CN[C@H](c1ncc[nH]1)C(C)C 39132484 PJAYQFWTNQCFLZ-ZETCQYMHSA-N 153.229 1.326 0 30 ADAC CCN(CC)c1nccc(Cl)n1 40887733 MVNADFZYWTVRNK-UHFFFAOYSA-N 185.658 1.976 0 30 ADAC CC(C)(C)COCC(=O)O 77260548 IEEKRYXTFPIDEZ-UHFFFAOYSA-N 146.186 1.134 0 30 ADAC CCC/C=C/S(=O)(=O)O 86861210 YYCQMSUMNUDDID-SNAWJCMRSA-N 150.199 1.188 0 30 ADAC CC1(C)C(=O)Nc2cnccc21 96028838 BTJMCRAWBQGQIK-UHFFFAOYSA-N 162.192 1.311 0 30 ADAC Cc1cn(N)c2ccccc12 96304620 PPIMNKBXUAJCTQ-UHFFFAOYSA-N 146.193 1.664 0 30 ADAC O=C(O)C[C@@H]1C[C@H]2C=C[C@H]1C2 100113923 HRVGJQMCNYJEHM-FXQIFTODSA-N 152.193 1.673 0 30 ADAC in-vitro OCC[C@H]1CC1(Cl)Cl 225460432 GGTCCRWEOQFXIR-BYPYZUCNSA-N 155.024 1.563 0 30 ADAC O=NN(CCCO)Cc1ccccc1 238667422 DQHMLICULHVJAV-UHFFFAOYSA-N 194.234 1.552 0 30 ADAC CCOP(=O)(OC)OCC 5859509 UAEWCWCMYQAIDR-UHFFFAOYSA-N 168.129 1.814 0 30 ADAC O=C(O)Cc1ccc(Cl)cc1O 6092015 FTGUQEXOEPUPQG-UHFFFAOYSA-N 186.594 1.673 0 30 ADAC CC(=O)[C@@H]1CCSC1 34109340 BDPQMTZPUFQVDG-ZCFIWIBFSA-N 130.212 1.329 0 30 ADAC C[C@]12CCCCC(=O)[C@@H]1O2 36455633 ZRGFYIZBOFMVNN-YUMQZZPRSA-N 140.182 1.287 0 30 ADAC CC(C)[C@H](CCCN)[C@@H](C)N 39135563 GRGWIWJTYBPVSJ-BDAKNGLRSA-N 158.289 1.345 0 30 ADAC O=C(O)c1ccc([C@@H]2CCCN2)cc1 40442601 AVXHPPWBIQGVBK-JTQLQIEISA-N 191.230 1.809 0 30 ADAC COc1ccc([C@@H](C)N)cc1O 83312754 DZLWXRQGMAKTBG-ZCFIWIBFSA-N 167.208 1.421 0 30 ADAC c1ccc(N2CCC2)nc1 23894530 BXDFRTXDYDCALN-UHFFFAOYSA-N 134.182 1.292 0 30 ADAC CN(C)C(=O)n1cccc1 39063621 YKZCTANOXTVUOX-UHFFFAOYSA-N 138.170 1.018 0 30 ADAC N[C@H](C1=NOCC1)c1ccccc1 57219075 QBCXIRILURHOBU-JTQLQIEISA-N 176.219 1.463 0 30 ADAC CNc1ccc(C(=O)OC)cc1C 62796651 KXLKPUTVQXKMCD-UHFFFAOYSA-N 179.219 1.823 0 30 ADAC CCc1cc(C2CC2)nc(N)n1 70952351 HPJJCKAEOMSUDS-UHFFFAOYSA-N 163.224 1.499 0 30 ADAC in-vitro C1CNC[C@@H](C[C@H]2CCOC2)C1 82457332 YESNEDJMLRFJMM-NXEZZACHSA-N 169.268 1.413 0 30 ADAC in-vitro Fc1cc(F)cc(CC2CNC2)c1 84931591 RTUKAQMZSSOPIY-UHFFFAOYSA-N 183.201 1.727 0 30 ADAC CC(C)(C)Nc1ccc(C(=N)N)nc1 95218165 WNSIPMILLUANMH-UHFFFAOYSA-N 192.266 1.576 0 30 ADAC NCC12C[C@@H]3CC(C[C@H](C3)C1)O2 105586389 HQUYJULKWGGHMK-DKEVHCRPSA-N 167.252 1.293 0 30 ADAC C=Cc1ccc(N)nc1F 209823497 WUOBZNXHPPHYLB-UHFFFAOYSA-N 138.145 1.446 0 30 ADAC FC(F)(F)OC[C@@H]1CCCNC1 306153118 HQLBECTZCPKQHA-ZCFIWIBFSA-N 183.173 1.522 0 30 ADAC NCC1(C2CC2)CC=CC1 575478697 BEOXTRQSPLEJNH-UHFFFAOYSA-N 137.226 1.692 0 30 ADAC O=C(O)C12CC(C3CCOCC3)(C1)C2 2265360981 LDLMKPLBXIGQDH-UHFFFAOYSA-N 196.246 1.668 0 30 ADAC CCN[C@@H]1CCN(c2ccccc2)C1 3626055 SUKLAXLXOKENAK-LLVKDONJSA-N 190.290 1.875 0 30 ADAC CC(C)(O)CNC(=O)c1ccccc1 5284386 AXNCKQLSNLIGOA-UHFFFAOYSA-N 193.246 1.187 0 30 ADAC CC(C)[C@@](C)(O)[C@H](O)c1ccco1 32183016 YJQVIFLHJBEYBL-NXEZZACHSA-N 184.235 1.720 0 30 ADAC O[C@@H]1C[C@H]2CCC[C@@H]1C2 32214250 HNCXRKBVFWLKTR-XLPZGREQSA-N 126.199 1.557 0 30 ADAC C1CC[C@H](OC[C@@H]2CCOC2)OC1 33606673 CHEXWZJKOMVFBQ-ZJUUUORDSA-N 186.251 1.566 0 30 ADAC CCOC(=O)c1nc(CC)oc1C 34622186 QYSNAPIRTNZXTF-UHFFFAOYSA-N 183.207 1.722 0 30 ADAC COc1ccc2ccnc(NN)c2c1 38540270 OVCDELGWHIIVLZ-UHFFFAOYSA-N 189.218 1.529 0 30 ADAC CC(=O)C=Cc1ccccn1 39052077 JUISYXGZHYDPNI-UHFFFAOYSA-N 147.177 1.684 0 30 ADAC O=C(O)c1cncc(O)c1Cl 39128305 KUVDFTLISJWVRF-UHFFFAOYSA-N 173.555 1.139 0 30 ADAC C1CC[C@H]2OCNC[C@H]2C1 39258459 FUZGOPSYMYKTHO-HTQZYQBOSA-N 141.214 1.123 0 30 ADAC C1CO[C@@]2(CCCNCC2)SC1 39325865 KGZDQNIVBKMSKB-VIFPVBQESA-N 187.308 1.610 0 30 ADAC OCCc1ccc2cc[nH]c2c1 39366048 QPRSAELFESXUJT-UHFFFAOYSA-N 161.204 1.703 0 30 ADAC CNC(=O)C1CCCCCC1 69606152 CUELCBJAWFFONW-UHFFFAOYSA-N 155.241 1.703 0 30 ADAC CC(C)Oc1cnnc(Cl)c1 91365471 AZHUYZCBYIYFQJ-UHFFFAOYSA-N 172.615 1.917 0 30 ADAC CC1(C)OCC[C@@H]2C=C(O)N21 100206949 CLHFQOPRTPVOAB-ZCFIWIBFSA-N 155.197 1.226 0 30 ADAC CCOC(=O)N1[C@H]2CC[C@H]1CC(N)C2 100234894 YXJPAZXYCIOTIV-IUCAKERBSA-N 198.266 1.097 0 30 ADAC O=C(O)c1ccc(C(F)F)o1 107256318 WKFNVXVMUIBVAK-UHFFFAOYSA-N 162.091 1.915 0 30 ADAC N#Cc1ccc2ncc(C(=O)O)cc2c1 114685254 RRCMNDMPZHNMBA-UHFFFAOYSA-N 198.181 1.805 0 30 ADAC C[C@@H](O)CC(=O)N1CCCC[C@H]1C 238426939 ZSMTYUYPNHHLAM-RKDXNWHRSA-N 185.267 1.158 0 30 ADAC CC(C)(C)Cc1ncc(C(=O)O)o1 258183912 SBJYJYBUUHLAMF-UHFFFAOYSA-N 183.207 1.961 0 30 ADAC O=C(O)[C@@]12CCCCC[C@H]1OCC2 725242676 UEYMODLYIDCPHC-PSASIEDQSA-N 184.235 1.810 0 30 ADAC CC(=O)Oc1cccc2c1OCCO2 4367654 YNXCTYUPLRRRHX-UHFFFAOYSA-N 194.186 1.383 0 30 ADAC CC[C@@H](N)CCCCC(=O)O 13543044 UXMZXDQTOZIONB-SSDOTTSWSA-N 159.229 1.369 0 30 ADAC COCc1cc(N)ccc1O 34278562 RGKJLNMYCNSVKZ-UHFFFAOYSA-N 153.181 1.121 0 30 ADAC CC[C@H]1C(C(C)=O)=NO[C@@H]1CC 39072475 GBZVPBHYAPGYDT-HTQZYQBOSA-N 169.224 1.766 0 30 ADAC CCN(CC)C[C@@H]1CCC[C@@H]1N 39111859 BZHLKUHXZYWBQH-UWVGGRQHSA-N 170.300 1.456 0 30 ADAC COC(=O)NC(=S)c1ccccn1 45814970 BDJPFSSEHDTYOW-UHFFFAOYSA-N 196.231 1.113 0 30 ADAC Cc1ccc(N)c(CN)c1 70559698 QPTHAAPTCAZVPS-UHFFFAOYSA-N 136.198 1.036 0 30 ADAC COC(=O)[C@@H]1CCC=CCC[C@@H]1N 88190079 XJDIJSXVYYEKKN-BDAKNGLRSA-N 183.251 1.233 0 30 ADAC COC(=O)c1cccc2cnncc12 116619418 JFVIENFPCDLIKI-UHFFFAOYSA-N 188.186 1.416 0 30 ADAC O=C1CCC2(CC1)N=N2 238855420 RRYRKVWLYYKURV-UHFFFAOYSA-N 124.143 1.292 0 30 ADAC CC(=O)SC[C@H]1CCCOC1 307657499 AEZIXXSDQGUEHC-QMMMGPOBSA-N 174.265 1.693 0 30 ADAC Cc1noc([C@H]2CCC(=O)C2)n1 351339057 WOWSEBUKYHZAAC-LURJTMIESA-N 166.180 1.215 0 30 ADAC O[C@@H]1CC=Cc2cccnc21 5162130 SYCPFEHYIQHTLA-MRVPVSSYSA-N 147.177 1.532 0 30 ADAC CC(C)Nc1ncnc(NC(C)C)n1 5442308 JAKGSRMGAOOKEU-UHFFFAOYSA-N 195.270 1.512 0 30 ADAC CCCCCNCCC(=O)O 20303498 HLIKIPDETHLRHM-UHFFFAOYSA-N 159.229 1.241 0 30 ADAC in-vitro CC1=CCC[C@H](C(=O)O)C1 39254936 QYBCIXZXNMUURP-ZETCQYMHSA-N 140.182 1.817 0 30 ADAC COC(=O)c1cccc(OC(C)C)n1 45814868 GMWFVEKZPZWBBT-UHFFFAOYSA-N 195.218 1.655 0 30 ADAC O=C1C=CC=C2N=CC=C[C@@H]12 100186153 AAAKYYKQVNUCPU-SSDOTTSWSA-N 145.161 1.266 0 30 ADAC CC1(C)[C@H]2CC[C@H](C2)[C@]1(C)NC=O 104463710 LCCSEGCDUBRRFL-NGZCFLSTSA-N 181.279 1.947 0 30 ADAC CC(=O)Cc1n[nH]c2c1CCCC2 107291051 XHOGKVSVHNWALD-UHFFFAOYSA-N 178.235 1.420 0 30 ADAC Nc1ccn([C@H]2CC2(F)F)n1 958719659 USFKMWKVPXOXSI-BYPYZUCNSA-N 159.139 1.045 0 30 ADAC CC[C@H]1O[C@@H]1CCCCO 19060435 OUVPDVHDVYVBBF-HTQZYQBOSA-N 144.214 1.326 0 30 ADAC CCN(CC)[C@H]1CS1 39077883 ZOYLSVLBUFJOAF-ZCFIWIBFSA-N 131.244 1.401 0 30 ADAC C1=CSc2nncn2C=C1 39080213 PHVLFXLPONWXJI-UHFFFAOYSA-N 151.194 1.368 0 30 ADAC CCOC(CCCCN)OCC 39398689 RUNMJSMLSGFSBB-UHFFFAOYSA-N 175.272 1.515 0 30 ADAC in-vitro CC[C@H](N)COCC(F)(F)F 50180721 WNGKXRMUFJDQEE-YFKPBYRVSA-N 171.162 1.303 0 30 ADAC c1ccc(CNCc2cncnc2)cc1 54766850 FOIOEGHMVNEGRS-UHFFFAOYSA-N 199.257 1.766 0 30 ADAC CCN1CCC[C@H]2NCCC[C@H]21 138008941 VBTYXHPIMMRWPZ-NXEZZACHSA-N 168.284 1.223 0 30 ADAC NCc1ccccc1C[C@@H]1CCNC1 144108020 RBWPPGOYVOHPPC-JTQLQIEISA-N 190.290 1.297 0 30 ADAC CC(F)(F)c1cc(CO)no1 144507318 YSVDZXOPVMFSQB-UHFFFAOYSA-N 163.123 1.279 0 30 ADAC CC1(C)OC2(C(=O)O)CCC1CC2 216820585 PBQMCXSYTJGSET-UHFFFAOYSA-N 184.235 1.809 0 30 ADAC O=C1O[C@H]2C[C@H]3CC[C@H]2[C@H]1C3 247802621 GSYWUNMJAMNGKW-HSNKUXOKSA-N 152.193 1.348 0 30 ADAC O=C(O)[C@H]1C[C@@H](c2ccccc2)CO1 306209253 BUKRJJVVTVELDY-NXEZZACHSA-N 192.214 1.644 0 30 ADAC NCCCCC(=O)c1cccnc1 1634366 GSEJHUSUJYZWBW-UHFFFAOYSA-N 178.235 1.393 0 30 ADAC in-vitro COc1cc(C)ccc1OC(C)=O 1845596 OMYVQMNBUXUYLM-UHFFFAOYSA-N 180.203 1.929 0 30 ADAC CN(C)CC[C@@H](N)c1cccs1 20274130 PPOFJNHBBGUKLF-MRVPVSSYSA-N 184.308 1.700 0 30 ADAC C=C=CC(C)(C)CO 32225523 NOTNXVNZHXXZSG-UHFFFAOYSA-N 112.172 1.346 0 30 ADAC Nc1cc(CO)ccc1C(F)(F)F 38325147 WZYFMGJEZGENAN-UHFFFAOYSA-N 191.152 1.780 0 30 ADAC CN[P@@]1(=O)CC[C@H](C)O1 38803642 MPEREZVMCUMRRS-SSDLBLMSSA-N 149.130 1.208 0 30 ADAC CC[C@H](C)OC(=O)c1c[nH]cn1 39132589 MJUCGFJGBBHBFY-LURJTMIESA-N 168.196 1.365 0 30 ADAC NC[C@H](O)c1ccc(Cl)c(F)c1 43388723 WDOYAQYYHFJEEL-QMMMGPOBSA-N 189.617 1.471 0 30 ADAC in-vitro NC[C@@H]1CCc2cc(F)ccc21 58518044 MPSDLRQNBOQUAW-QMMMGPOBSA-N 165.211 1.814 0 30 ADAC CC(C)NC[C@H](O)c1ccc(N)cc1 75596977 BHURBFXYVURCEV-NSHDSACASA-N 194.278 1.300 0 30 ADAC CCC1(CC)CC(O)C1 87440027 JSGDENWTMKJTJA-UHFFFAOYSA-N 128.215 1.948 0 30 ADAC N[C@@H]1[C@H]2CCCCC[C@H]21 104653107 PTZUOKUZDSFFHW-JIGDXULJSA-N 125.215 1.524 0 30 ADAC O=C(O)CC1(F)CCC1 107115069 DLPIZWRQJITAPP-UHFFFAOYSA-N 132.134 1.353 0 30 ADAC C[C@@H]1NCCCC1(F)F 107263009 UYKKHELPZYJFOY-YFKPBYRVSA-N 135.157 1.394 0 30 ADAC CC[C@]1(C)NCCC1(F)F 258460284 GYRWLDGDPRSLOL-LURJTMIESA-N 149.184 1.784 0 30 ADAC COC[C@]1(C(=O)O)CC=CCC1 306244761 PSOANQZOUIMUAK-VIFPVBQESA-N 170.208 1.444 0 30 ADAC OCC12CNCC(C3CCC3)(C1)C2 2265385214 RCADGTXPQXYNLX-UHFFFAOYSA-N 181.279 1.149 0 30 ADAC COC(=O)c1cc(C(=O)O)ccc1F 75852198 AEYQMVUCWQQIDX-UHFFFAOYSA-N 198.149 1.311 0 30 ADAC OC1(c2cccc(Cl)c2)CNC1 84351301 ZRKGUTDJVWGJDW-UHFFFAOYSA-N 183.638 1.131 0 30 ADAC COC(=O)N[C@]12CCC[C@@H]3[C@@H](CC1)[C@@H]32 100091023 NGEPCLPQUYYYDU-TURQNECASA-N 195.262 1.921 0 30 ADAC COC(=O)[C@H]1CCC[C@H](C)C1 113407062 AWZWUAFNPBYDLB-YUMQZZPRSA-N 156.225 1.986 0 30 ADAC CCOC(=O)c1c[nH]c(C=O)c1 197977093 YYYIMLQKEZGXAF-UHFFFAOYSA-N 167.164 1.004 0 30 ADAC CCc1cccc(CN)c1F 204323543 NILHYPKYOZXQKK-UHFFFAOYSA-N 153.200 1.847 0 30 ADAC C[C@H](N)CC(C)(F)F 257822967 FNNGSJSDHUFVPD-BYPYZUCNSA-N 123.146 1.379 0 30 ADAC N[C@H]1C[C@@](CO)(c2ccccc2)C1 669371569 HFVOQQFCWWIBGW-PHIMTYICSA-N 177.247 1.038 0 30 ADAC CCC1=NCCN=C1C 5509299 KVMUMGRJMXZCMW-UHFFFAOYSA-N 124.187 1.312 0 30 ADAC C[C@@H](NO)c1ccccn1 8700250 PRVMDFCARKTSAK-ZCFIWIBFSA-N 138.170 1.121 0 30 ADAC C[C@H]1CNCC2(CCCCC2)O1 20262982 PAKWDSYXCRDNJZ-VIFPVBQESA-N 169.268 1.698 0 30 ADAC C[C@H]1C[C@@H](O)CC(C)(C)C1=O 34273451 CSPVUHYZUZZRGF-NKWVEPMBSA-N 156.225 1.373 0 30 ADAC C[C@H]1CN(C)CCS1 34412339 RHVDTUGABBCLDX-LURJTMIESA-N 131.244 1.054 0 30 ADAC CNC[C@@H](O)c1ccsc1 38476028 NKKVVMRJKNLFRU-SSDOTTSWSA-N 157.238 1.001 0 30 ADAC O=C1Nc2ccc(O)cc2CO1 39436536 XPXLYKINOZJGEX-UHFFFAOYSA-N 165.148 1.454 0 30 ADAC C[C@@H]1CN(c2ccc(F)cn2)CCN1 52783554 LLWNNOFESZDJJZ-MRVPVSSYSA-N 195.241 1.019 0 30 ADAC Cc1nc2n(c1C)CCCN2 107832323 RSBNWVGONVBNSK-UHFFFAOYSA-N 151.213 1.316 0 30 ADAC COC(=O)N1C=C[C@H]2C(C)=C[C@@H]21 198654967 DLUHXHWMTRKICR-YUMQZZPRSA-N 165.192 1.527 0 30 ADAC OC[C@H]1CC2CC1C2 257849416 RFGJEPXOGFSJBH-KPGICGJXSA-N 112.172 1.025 0 30 ADAC CCOc1cnco1 1574034 BNMZAQRFVVJHOT-UHFFFAOYSA-N 113.116 1.073 0 30 ADAC C[C@@H]1CCCC[C@@H](C)N1 34060353 ZGOFYGXJJVTXIZ-HTQZYQBOSA-N 127.231 1.927 0 30 ADAC COCOc1cccc(O)c1C=O 34528626 GSHNZOVUGRZEON-UHFFFAOYSA-N 182.175 1.187 0 30 ADAC CC(=O)Nc1cc(C)n(C)c1 39080383 SIFKLVGNNZUICK-UHFFFAOYSA-N 152.197 1.292 0 30 ADAC COC(=O)[C@@H]1CCCCCC(=O)C1 39401048 VPAHKBSPHQBKIG-MRVPVSSYSA-N 184.235 1.699 0 30 ADAC CCOC(=O)Cc1cc(C)cc(=O)o1 44710183 HOAPSQMFSMCEOX-UHFFFAOYSA-N 196.202 1.054 0 30 ADAC COCCC(=O)NC1CCCC1 82251396 RQYGHUVAVDHACS-UHFFFAOYSA-N 171.240 1.082 0 30 ADAC O=C(O)[C@@H]1CCC2(CCOCC2)C1 84325800 JYUBPTCJXFFRRC-MRVPVSSYSA-N 184.235 1.668 0 30 ADAC CC(=O)[C@H]1CCO[C@@H]1C 87224169 AFLWQLKUHZFTQL-RNFRBKRXSA-N 128.171 1.000 0 30 ADAC C[C@H]1CCc2cc(N)ncc2C1 675063694 KTKITMBZKOQHGH-ZETCQYMHSA-N 162.236 1.789 0 30 ADAC CC(C)[C@@H]1CC[C@H](CO)CC1=O 39104402 RBXRHMLPBUCXEL-IUCAKERBSA-N 170.252 1.620 0 30 ADAC CCOc1cc(N)c(C)cc1N 60140377 MSKXTLDENNZSAE-UHFFFAOYSA-N 166.224 1.558 0 30 ADAC Cc1cccc2c1NCC[C@H]2C(=O)O 71482075 HSPNNHDKBJINIT-SECBINFHSA-N 191.230 1.979 0 30 ADAC O=C1NCCc2cnc(Cl)cc21 95764253 HKHLYKKXFCZWLW-UHFFFAOYSA-N 182.610 1.021 0 30 ADAC O=C(O)[C@@H]1C[C@@H]2[C@@H]3CC[C@H]3[C@@H]12 207726878 XPDDLZIGJLBBMJ-FMDGEEDCSA-N 152.193 1.363 0 30 ADAC COc1cc(C2CNC2)cc(F)c1F 238354121 NTJRDTDEXPJQTO-UHFFFAOYSA-N 199.200 1.660 0 30 ADAC CCO[C@H]1CC(=O)[C@@H]1SC 238855874 TUSXRUYHRHPWEQ-BQBZGAKWSA-N 160.238 1.096 0 30 ADAC in-vitro OC[C@H]1CC[C@@H](C(F)(F)F)O1 642876491 XGKCJPMKXBGMAM-UHNVWZDZSA-N 170.130 1.089 0 30 ADAC C/C=C/[C@H]1CN(C(C)C)C(=O)O1 34599223 VSHLPFDCSIMKJZ-ZJELKQJVSA-N 169.224 1.792 0 30 ADAC COC(=O)[C@@H]1CCC[C@H](C)C1=O 38350375 HRTRUKWLGPJUOM-NKWVEPMBSA-N 170.208 1.165 0 30 ADAC O=Cc1ccnc2[nH]cc(C=O)c12 44712610 JSVQERJAFBDBHS-UHFFFAOYSA-N 174.159 1.188 0 30 ADAC in-vitro COc1c(F)ccc(F)c1CN 75915295 KIHYOHKLDCYYFQ-UHFFFAOYSA-N 173.162 1.432 0 30 ADAC CC1(C)CC[C@H](O)[C@@H](CN)C1 82405855 GJPRLMIJSXDNSB-SFYZADRCSA-N 157.257 1.132 0 30 ADAC NC1(C(=O)Nc2ccc(F)cc2)CC1 83833896 VKHFUTUNSQNHAG-UHFFFAOYSA-N 194.209 1.256 0 30 ADAC in-vitro CC1(C)[C@H]2C[C@H](N)C[C@H]21 104562956 ZNJOPSPFBKRYLQ-POBXSPIYSA-N 125.215 1.380 0 30 ADAC CC1(C)O[C@H]2C[C@@H](C(=O)O)C[C@H]2O1 117526931 BPGFTVZXNNULMU-KVSKUHBBSA-N 186.207 1.001 0 30 ADAC CCc1cnc(Br)o1 218812789 NHBHLRJWKCBSFL-UHFFFAOYSA-N 176.013 2.000 0 30 ADAC C[C@]1(O)C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@H]1O 256411093 DEBPKBTUBBZEPB-UFFGRJIKSA-N 196.290 1.554 0 30 ADAC CO[C@H]1C[C@@H](N)c2ccccc21 407985995 WSKSGBLLRQUWCD-ZJUUUORDSA-N 163.220 1.778 0 30 ADAC O=C(O)C[C@@H]1CC[C@@]2(CCNC2)C1 2265385714 IHCJTVQYZXUGIK-WCBMZHEXSA-N 183.251 1.241 0 30 ADAC Nc1nocc1C1CCC1 23907593 FDAKPOPDAQNREF-UHFFFAOYSA-N 138.170 1.524 0 30 ADAC COC(=O)CC(=O)c1ccc(C)nc1 35645251 BFYWFBJBBFRVFX-UHFFFAOYSA-N 193.202 1.136 0 30 ADAC in-vitro CCOC(=O)[C@H](N)C[C@H](C)CC 44339648 ZDMCCLGPULNTFI-HTQZYQBOSA-N 173.256 1.313 0 30 ADAC COC(=O)CC[C@@H]1CCCC(=O)C1 76628573 WXQCUJQZHHWZLU-QMMMGPOBSA-N 184.235 1.699 0 30 ADAC C1CNC[C@H]2C[C@H]2C1 82411826 ZDBOYDPXSHAFFI-RNFRBKRXSA-N 111.188 1.006 0 30 ADAC FC(F)Oc1cncc(Cl)n1 95942549 MRDQDPBPRWTUPD-UHFFFAOYSA-N 180.541 1.731 0 30 ADAC CO[C@H](CC1CCCC1)C(=O)O 218849759 YHTXJTFMLFCHLV-MRVPVSSYSA-N 172.224 1.666 0 30 ADAC CN(C)[C@@H]1CCc2ccccc2NC1 234241265 IBNDJMBBVBQZKX-LLVKDONJSA-N 190.290 1.975 0 30 ADAC C[C@H](CO)C(C)(F)F 307419751 LYCROCVBYVMABV-SCSAIBSYSA-N 124.130 1.270 0 30 ADAC CC1(C)CC[C@@H](F)[C@H]1O 958718576 QRGNCPPWBPTECX-PHDIDXHHSA-N 132.178 1.505 0 30 ADAC CC(=O)Nc1ccc2c(c1)COCO2 4390115 IIZXBSKKHPDCKR-UHFFFAOYSA-N 193.202 1.512 0 30 ADAC CCO[C@@H](C)OCCC/C=C/CO 5860602 AVODNDZHWMDWPN-DFVUYQKZSA-N 188.267 1.714 0 30 ADAC COc1ccc([C@@H](C)ON)cc1 19728758 VXQNMQZALRGTNG-SSDOTTSWSA-N 167.208 1.647 0 30 ADAC N[C@H]1C[C@@H](O)c2ccccc21 33992126 PRVIGUZMXLBANS-DTWKUNHWSA-N 149.193 1.124 0 30 ADAC Cc1noc(=O)c2ccc(N)cc12 38338589 JEONCVFTVUCPGE-UHFFFAOYSA-N 176.175 1.079 0 30 ADAC in-vitro CCNc1c(C(=O)OCC)ccn1C 39084268 CTXBMFMOYWZGMQ-UHFFFAOYSA-N 196.250 1.634 0 30 ADAC NCc1cccc2c1OCCC2 71789897 CPJFACCHHWIMEM-UHFFFAOYSA-N 163.220 1.470 0 30 ADAC in-vitro CC(=O)c1ccnn1C(C)(C)C 75844525 BFIWLESJJCZTKT-UHFFFAOYSA-N 166.224 1.841 0 30 ADAC CCO[C@@]1(CN)CCCSC1 85091405 YFOXSJZNISVHHY-MRVPVSSYSA-N 175.297 1.247 0 30 ADAC COC(=O)c1cc(C)c(N)nc1C 238350021 YKVQAVZTWGTHAA-UHFFFAOYSA-N 180.207 1.067 0 30 ADAC CN[C@H]1Cc2ccccc2[C@H]1C 575503495 RVQPELSRWBJIAN-KCJUWKMLSA-N 161.248 1.934 0 30 ADAC OC[C@H]1CCC2(CCC2)CO1 642876221 DMKYMXCUJQQGSK-MRVPVSSYSA-N 156.225 1.328 0 30 ADAC CCC[C@H](O)C(C)(C)CO 3164160 BGQUJDPWPVVEGV-ZETCQYMHSA-N 146.230 1.166 0 30 ADAC CC[C@H](CCCC(=O)O)C(=O)O 5925583 FANBESOFXBDQSH-ZCFIWIBFSA-N 174.196 1.352 0 30 ADAC endogenous,in-man BrC1=CCOCOC1 15042936 PWWSSTBBAFVUNQ-UHFFFAOYSA-N 179.013 1.270 0 30 ADAC CC1=N[C@@H](C)SC1 31361507 PLOCKLWJINZHTI-RXMQYKEDSA-N 115.201 1.540 0 30 ADAC endogenous,in-man COc1cccc2nccnc12 39431993 ZPWMPGZCEXPDAS-UHFFFAOYSA-N 160.176 1.638 0 30 ADAC in-vitro Cc1n[nH]c(C(=O)O)c1C(F)(F)F 77588112 DDPQGRKTFLNDLU-UHFFFAOYSA-N 194.112 1.435 0 30 ADAC CC(C)c1nnc(C(=O)O)s1 83271943 LZMOOXADHDTZGF-UHFFFAOYSA-N 172.209 1.360 0 30 ADAC in-vitro [O-][n+]1c[nH]c2c(F)cc(F)cc21 100052846 GHBFJQPFHGETDW-UHFFFAOYSA-N 170.118 1.080 0 30 ADAC COC(=O)[C@H](C(C)=O)C1CCCC1 129954065 RQMOXDREVMXCFY-SECBINFHSA-N 184.235 1.555 0 30 ADAC NCC1(c2ccncc2F)CCC1 575520026 CLSWJQMSVDQEKW-UHFFFAOYSA-N 180.226 1.601 0 30 ADAC C[C@]1(C(F)F)C[C@@H]1C(=O)O 575534019 MNXQTVZTEQQCRH-CVYQJGLWSA-N 150.124 1.362 0 30 ADAC COC(=O)[C@H]1C[C@H](C2CC2)CC1=O 685959376 NLCVXYQHHCOIPA-YUMQZZPRSA-N 182.219 1.165 0 30 ADAC CO[C@H]1OC(=O)c2cc(F)ccc21 725331002 MBOSMRHAKICPIO-VIFPVBQESA-N 182.150 1.641 0 30 ADAC CNC[C@@H]1CC=CCC1 20083787 VSIFFNXTSJZACO-MRVPVSSYSA-N 125.215 1.562 0 30 ADAC CNCc1ccccc1N(C)C 34824264 VKTIKRMCCXDKRG-UHFFFAOYSA-N 164.252 1.472 0 30 ADAC in-vitro CC[C@]1(C(C)=O)OCCS1 39070922 HRSDDQUTRYLHEW-ZETCQYMHSA-N 160.238 1.445 0 30 ADAC CC1=C[C@](C)(C(=O)O)CC1 45815062 XTFPJAUJJQURDE-MRVPVSSYSA-N 140.182 1.817 0 30 ADAC C1=COc2cc3nc[nH]c3cc2OC1 59522605 LHZPLISFYNZNON-UHFFFAOYSA-N 188.186 1.848 0 30 ADAC CCOC(=O)CC(=O)[C@@H]1C[C@H]1C 83809875 XGMKOYOFCPTMQM-RNFRBKRXSA-N 170.208 1.165 0 30 ADAC CCOC(=O)c1csc(N)c1C 86815133 MJAHTUMTKGQRGA-UHFFFAOYSA-N 185.248 1.815 0 30 ADAC CC(C)Oc1cc(O)ccc1N 95710663 FYQANNGUHADQIM-UHFFFAOYSA-N 167.208 1.762 0 30 ADAC in-vitro O=Cc1cc(Cl)c(O)cn1 95761328 KBTCJZXYWFDZLK-UHFFFAOYSA-N 157.556 1.253 0 30 ADAC OC[C@]12C[C@H]3C[C@@H](C1)[C@H](O)[C@H](C3)C2 252507129 ZADKVFUSYUBUOM-HBKXCPMBSA-N 182.263 1.166 0 30 ADAC O[C@H]1C=Cc2ccccc21 1766170 KWRSKZMCJVFUGU-VIFPVBQESA-N 132.162 1.747 0 30 ADAC COc1ccc2c(c1)CCN(C)C2 1999215 FXCIEQJPMSJEII-UHFFFAOYSA-N 177.247 1.683 0 30 ADAC C1CC1[C@@H]1C[C@H](C2CC2)CN1 19304460 PFLZUDBODATDOQ-UWVGGRQHSA-N 151.253 1.785 0 30 ADAC CC(C)C(C(C)C)N1CCOCC1 34770970 CZMYUTSFLPWSCR-UHFFFAOYSA-N 185.311 1.999 0 30 ADAC CN(C)/C=C/c1ccccn1 39051533 RKBYFFZYJDNCQL-SOFGYWHQSA-N 148.209 1.614 0 30 ADAC COC(=O)[C@]1(C)[C@@H]2C=C[C@@]21C 39087734 FFHFWUYSIHEVKH-YEPSODPASA-N 152.193 1.372 0 30 ADAC CCCCCn1cc(CN)c(C)n1 70630901 DIBCJYZOTSEKAD-UHFFFAOYSA-N 181.283 1.840 0 30 ADAC in-vitro CC[C@]1(C(=O)O)CCCO1 71606826 LYOVHFTXPQWGGA-SSDOTTSWSA-N 144.170 1.030 0 30 ADAC O=C(O)c1cc2c(s1)CCC2=O 75628983 KVBZMGGOMWCGQL-UHFFFAOYSA-N 182.200 1.575 0 30 ADAC CSCC1(CCN)CC1 83854311 GHRCVPICYZCFOQ-UHFFFAOYSA-N 145.271 1.478 0 30 ADAC N=C(N)[C@@H]1COc2ccccc21 84329819 VQURGRLGHHWZLK-SSDOTTSWSA-N 162.192 1.099 0 30 ADAC COC(=O)[C@@H]1CCCCC[C@@H](O)C1 238331956 FMQBDFZRGHAIKL-RKDXNWHRSA-N 186.251 1.491 0 30 ADAC OC[C@@H](F)C1CCC1 257838656 MXTXZSFKKWPQLV-ZCFIWIBFSA-N 118.151 1.117 0 30 ADAC Nc1cc([C@H]2CCC(F)(F)C2)n[nH]1 300997244 MJSUEQLBGDKWPH-YFKPBYRVSA-N 187.193 1.895 0 30 ADAC CC(C)[C@@H]1Cn2nccc2CN1 2265383587 DCKLXPMBBIEDOS-VIFPVBQESA-N 165.240 1.011 0 30 ADAC CCCCN(C(C)=O)C(C)=O 2004019 FEOFWXBYTMJIBA-UHFFFAOYSA-N 157.213 1.182 0 30 ADAC CN1CCC[C@@H]1c1ccccn1 2383108 AQCRXZYYMOXFAN-SNVBAGLBSA-N 162.236 1.848 0 30 ADAC in-vitro CCCCOCCCOCCCO 4978407 PUOIJWWXJSFAEP-UHFFFAOYSA-N 190.283 1.592 0 30 ADAC CC(=O)OC[C@@H](O)c1ccccc1 5166192 QGJIFOZQMCBQIP-SNVBAGLBSA-N 180.203 1.283 0 30 ADAC CC(=O)Oc1ccc([C@H](C)O)cc1 6030335 VZOVSXXHXIMTQX-ZETCQYMHSA-N 180.203 1.665 0 30 ADAC Cc1cc(F)c(F)c(C=O)c1O 36458880 DBWDJVWXKSXKOX-UHFFFAOYSA-N 172.130 1.791 0 30 ADAC C[C@@H]1CN[C@@H](c2cccnc2)C1 38805428 HVCJQAVVLXCYDG-WCBMZHEXSA-N 162.236 1.752 0 30 ADAC in-vitro CCN(C=O)c1ccccn1 39050438 HTFYBSVORKVXEV-UHFFFAOYSA-N 150.181 1.064 0 30 ADAC CC[C@@H](N)CC(F)(F)F 42315554 ZANWWERUZKUGLP-SCSAIBSYSA-N 141.136 1.676 0 30 ADAC in-vitro CN[C@H](C)C1CCOCC1 68957290 YWKIKODIKJBCFH-SSDOTTSWSA-N 143.230 1.021 0 30 ADAC COc1ccnc([C@H]2CCNC2)c1 75085792 MHUDBSFLMWCWQV-QMMMGPOBSA-N 178.235 1.167 0 30 ADAC CC(=O)CSCCF 211689871 UQJVHHMGAQLUQY-UHFFFAOYSA-N 136.191 1.278 0 30 ADAC NCC[C@H]1CC2(CCC2)CCO1 2265385111 ZZGRHWOCTSISOA-VIFPVBQESA-N 169.268 1.685 0 30 ADAC OCCC(F)(F)C(F)F 5113544 ISIBHDNEXXBQIY-UHFFFAOYSA-N 146.083 1.269 0 30 ADAC O[C@@H]1CCCC[C@@H](O)CC1 5133982 BIYRBPAUTLBNTB-HTQZYQBOSA-N 144.214 1.062 0 30 ADAC C[C@@H]1C[C@@H]2CCC[C@@H]2N1 33868363 PCLLYADXFXPXMU-CSMHCCOUSA-N 125.215 1.537 0 30 ADAC CN(C)C1=CC=CC=CC1 39078136 NUISSZCPXFHOSR-UHFFFAOYSA-N 135.210 1.948 0 30 ADAC N[C@@H]1CCO[C@H](c2cccnc2)C1 69851063 PNXJMZAFZYHREV-ZJUUUORDSA-N 178.235 1.260 0 30 ADAC NCCC1=CCCC1 75518215 QPPWXASYHVFAQA-UHFFFAOYSA-N 111.188 1.446 0 30 ADAC in-vitro CC[C@H]1CCC[C@H]1CN 82707717 KLMNUZOWOQTHAZ-YUMQZZPRSA-N 127.231 1.771 0 30 ADAC C1COC2(CCC3(CC2)COC3)O1 204763115 DNFOLJPNZFGZPS-UHFFFAOYSA-N 184.235 1.320 0 30 ADAC C[C@H](O)C(=O)C1(C)CCCCC1 212767388 ZWFZXQRNARHPCA-QMMMGPOBSA-N 170.252 1.907 0 30 ADAC in-vitro Cc1ocnc1Br 215637751 MDCZFTAWFJRCII-UHFFFAOYSA-N 161.986 1.746 0 30 ADAC COC[C@H]1CCC(C)(C)NC1 2265384550 RKCJHCBWISECLT-QMMMGPOBSA-N 157.257 1.411 0 30 ADAC C[C@H](Nc1nccs1)C(=O)O 1586176 YYAYLSOQGBAUHK-BYPYZUCNSA-N 172.209 1.028 0 30 ADAC Cc1ccc([P@@H](=O)O)cc1 3097907 XHRNRGJBLGSHHE-UHFFFAOYSA-N 156.121 1.087 0 30 ADAC CCCC[C@@H]1CCOC1=O 5514838 GNGUMAGSNTVFLB-SSDOTTSWSA-N 142.198 1.740 0 30 ADAC CCC[C@@H](O)C1CC1 37465556 WVALFCMAGSOASB-SSDOTTSWSA-N 114.188 1.557 0 30 ADAC CC(=O)C1C[C@@H](C)N[C@H](C)C1 39070158 NBLORTPTPCLKFA-RNFRBKRXSA-N 155.241 1.352 0 30 ADAC CCOCC(C)(C)CO 39269900 KWJOBPQHYKOEJR-UHFFFAOYSA-N 132.203 1.041 0 30 ADAC COC(=N)CC(F)(F)F 42413456 MUQYAVYAAIVKOV-UHFFFAOYSA-N 141.092 1.562 0 30 ADAC CC(C)Cc1ccc([C@@H](O)CO)cc1 71506782 SSTUHTOROWEIFL-LBPRGKRZSA-N 194.274 1.911 0 30 ADAC O=C(O)C1(c2cccc(Cl)n2)CC1 75087473 WUAGPRSQTJSTRA-UHFFFAOYSA-N 197.621 1.851 0 30 ADAC in-vitro Cc1cnc(CCN)c(C)c1 82840617 KHEXKTKDZZDMQX-UHFFFAOYSA-N 150.225 1.200 0 30 ADAC CCC[C@@]1(C)CCN1 84179142 CBUGIKMBMTWDAP-ZETCQYMHSA-N 113.204 1.539 0 30 ADAC COC(=O)[C@H](CN)C1CCCCC1 95742443 SSLYRSLFQZIORD-SECBINFHSA-N 185.267 1.315 0 30 ADAC O=c1[nH]ccc2nc(Cl)ccc12 95763467 QFXBZXAQIXVLOV-UHFFFAOYSA-N 180.594 1.577 0 30 ADAC C[C@@H](O)c1cccc(F)n1 201797620 SGJMGFWPOYBAOH-RXMQYKEDSA-N 141.145 1.274 0 30 ADAC CC1(C)[C@H]2CCCN[C@H]1C2 211926799 NQVZXBFNLFLVDZ-YUMQZZPRSA-N 139.242 1.785 0 30 ADAC COC(=O)[C@@H]1CCCC[C@@H](OC)C1 261022653 HAUFPMNGCSIVQG-RKDXNWHRSA-N 186.251 1.755 0 30 ADAC CNC(=O)[C@H](CN)C1CCCCCC1 685947436 VLWZNBGMGQGXNE-SNVBAGLBSA-N 198.310 1.278 0 30 ADAC O=C1CS[C@@H](c2cccs2)N1 99924 FYDIDBNWEMZTRC-ZETCQYMHSA-N 185.273 1.610 0 30 ADAC OCCCc1ccccc1O 1686548 TYNMOIYXEIAPHL-UHFFFAOYSA-N 152.193 1.317 0 30 ADAC CC1(C)CO[P@@H](=O)O1 2506815 CJYROIWLJLLYGL-UHFFFAOYSA-N 136.087 1.202 0 30 ADAC Sc1ccco1 5843179 CMDKYFGIJALPLS-UHFFFAOYSA-N 100.142 1.568 0 30 ADAC c1cnc2c(c1)CNCCC2 23670964 VVDHIRGUDDNSAN-UHFFFAOYSA-N 148.209 1.117 0 30 ADAC in-vitro CCc1cnc(SC)[nH]c1=O 32209343 UUGTURXOIZDUOB-UHFFFAOYSA-N 170.237 1.054 0 30 ADAC O=C(O)CC1CC=CC1 34172528 HNUKIQPNVRSFQS-UHFFFAOYSA-N 126.155 1.427 0 30 ADAC OC12CC[C@H]3CC[C@H](CC1)N32 39059436 GRVKAFMYXDZTFD-HTQZYQBOSA-N 153.225 1.096 0 30 ADAC Nc1cc(N)n(-c2ccccc2)n1 40907112 KZRRQBFGCARAFN-UHFFFAOYSA-N 174.207 1.037 0 30 ADAC NCc1ncc2ccccc2n1 82319124 JAEZQIWWKRSGEK-UHFFFAOYSA-N 159.192 1.089 0 30 ADAC OCc1n[nH]c2cc(F)ccc12 89195932 YYLHHVIYRGVGKM-UHFFFAOYSA-N 166.155 1.194 0 30 ADAC Clc1cnc([C@H]2CCNC2)nc1 95642189 ORNZXZSEMJFUAP-LURJTMIESA-N 183.642 1.207 0 30 ADAC C[C@H]1C[C@H]1C(=O)CC(=O)OC(C)(C)C 199299951 LSSFSWPYCNKQPJ-JGVFFNPUSA-N 198.262 1.943 0 30 ADAC C[C@@H]1CCN2CC[C@H]1C2 255981214 JLTPSZOAYIXRRI-SFYZADRCSA-N 125.215 1.348 0 30 ADAC C[C@@]1(CC(=O)O)C[C@H]1F 328579620 RMDVXDZPYNTAPL-XINAWCOVSA-N 132.134 1.209 0 30 ADAC O=NN1CCc2cccnc21 2265364223 XGVOWFHTMSTYKF-UHFFFAOYSA-N 149.153 1.126 0 30 ADAC CC(C)C(CC(=O)O)CC(=O)O 2584472 UCKCQQMLUHXLCR-UHFFFAOYSA-N 174.196 1.208 0 30 ADAC in-vitro CCCCN1CCC[C@H](O)C1 5125240 UISZWADDKPLXNW-VIFPVBQESA-N 157.257 1.243 0 30 ADAC C1=NN(c2ccccc2)CC1 21995242 IUHNMXNPPUIQHZ-UHFFFAOYSA-N 146.193 1.883 0 30 ADAC CC[C@@H](O)C1CSC1 82836783 OAKRSBHZYGCPEP-ZCFIWIBFSA-N 132.228 1.120 0 30 ADAC CN(C)CCOc1ccncc1 96329036 ZPBHIOKEHCWKFE-UHFFFAOYSA-N 166.224 1.022 0 30 ADAC OC[C@H]1CCN1C1CCCCC1 143235434 ZGFZFNXAXDGQGF-SNVBAGLBSA-N 169.268 1.386 0 30 ADAC COc1nc(Cl)cnc1Cl 143842849 CCJLMHZFOWKROF-UHFFFAOYSA-N 179.006 1.792 0 30 ADAC C[C@@H](N)CCOCc1ccccc1 38136687 NCVXGQWWOPIONP-SNVBAGLBSA-N 179.263 1.941 0 30 ADAC in-vitro O=C1C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2O1 39111536 BIASPHNGXKFEPM-SZACMFPPSA-N 152.193 1.348 0 30 ADAC CCOC(=O)[C@@H]1C[C@H]1c1ccncc1 40435107 UGYNFXSWOUTZCL-VHSXEESVSA-N 191.230 1.748 0 30 ADAC CC(C)[C@H]1C[C@@H](CO)CCO1 84348533 NJOJKZIRFDRORU-DTWKUNHWSA-N 158.241 1.430 0 30 ADAC BrC1=CN2CCN=C2C=C1 95933175 AADFXIWOMDCWJJ-UHFFFAOYSA-N 199.051 1.507 0 30 ADAC COc1cc(C2CNC2)ccc1F 238354304 LSLWSYMAPOYDPQ-UHFFFAOYSA-N 181.210 1.521 0 30 ADAC C[C@H]1C[C@@H](C(=O)OC(C)(C)C)CCN1 6199956 HFBOJERZOWTWDR-IUCAKERBSA-N 199.294 1.716 0 30 ADAC COc1cccc([C@@H](O)[C@H](C)N)c1 20216898 HOJIHHPPMQUYQV-XVKPBYJWSA-N 181.235 1.076 0 30 ADAC CC[C@@H](C)[C@@H](C)NCCO 20596865 SZSJPMCSJJSSQL-HTQZYQBOSA-N 145.246 1.003 0 30 ADAC CCc1nc(N)c2ccccc2n1 36000801 FSLCRTAMUQQOBQ-UHFFFAOYSA-N 173.219 1.774 0 30 ADAC OC[C@@H]1CCC2(CCCCC2)O1 36466486 NXROIUACPSTQQX-VIFPVBQESA-N 170.252 1.861 0 30 ADAC CNOCc1ccccc1 39644586 IANNBWVHGOIPRN-UHFFFAOYSA-N 137.182 1.338 0 30 ADAC in-vitro COC(=O)CCOc1ccccc1N 42270659 OYMZEACLXVGAAT-UHFFFAOYSA-N 195.218 1.211 0 30 ADAC in-vitro OC[C@H]1C[C@]12CC2(F)F 220381385 ZAVLRGAJDPFMOR-UHNVWZDZSA-N 134.125 1.024 0 30 ADAC FC1(F)C[C@@H]1[C@@H]1CCCNC1 719030450 MZNFUFKYAJNTNK-RNFRBKRXSA-N 161.195 1.641 0 30 ADAC CCCCCCO[N+](=O)[O-] 5512021 AGDYNDJUZRMYRG-UHFFFAOYSA-N 147.174 1.775 0 30 ADAC C/C=C\CCCOC(C)=O 14438731 SXIMDPDAXHQFFD-ARJAWSKDSA-N 142.198 1.906 0 30 ADAC in-vitro,metabolite O=C1CCN(c2ccc(F)cc2)N1 14985477 UKWYGDAIXDPQEQ-UHFFFAOYSA-N 180.182 1.067 0 30 ADAC in-vitro CC(C)Oc1ccc(NCCN)cc1 19732734 CUCUEUZOXDYIJP-UHFFFAOYSA-N 194.278 1.844 0 30 ADAC C=CC[C@H](Cl)C(=O)OC 32136444 DSBLWIPOTWHMFP-YFKPBYRVSA-N 148.589 1.343 0 30 ADAC O=c1[nH]ccc2c(CO)cccc12 33358967 QCIJSJSLNLQFJC-UHFFFAOYSA-N 175.187 1.020 0 30 ADAC NOc1ccc(Br)cc1 34484615 HJMRDUVCXLKHRV-UHFFFAOYSA-N 188.024 1.702 0 30 ADAC CCCC[C@](C)(CN)C(=O)O 39135414 RHTRLKRXSAVPIF-MRVPVSSYSA-N 159.229 1.226 0 30 ADAC COc1nccc2c1CCCN2 84229488 NFXMDIMPHGQTND-UHFFFAOYSA-N 164.208 1.448 0 30 ADAC COc1cnc(Cl)cc1C(C)=O 91692443 SANXZVAJCDYLLM-UHFFFAOYSA-N 185.610 1.946 0 30 ADAC Cc1cnn2c1N[C@@H](C)CC2 235642941 HFWXKJZJXPYDAE-ZETCQYMHSA-N 151.213 1.396 0 30 ADAC C1CC1[C@H]1CN[C@H]1C1CC1 238852652 GXXBKVKRUVLOFW-BDAKNGLRSA-N 137.226 1.394 0 30 ADAC Cc1cc2[nH]nc(N)c2cc1F 261507655 KSHMGFBRRIBIQK-UHFFFAOYSA-N 165.171 1.593 0 30 ADAC OCC1(C[C@H]2CO2)CCCC1 584880059 JGBASIMDVYXDAM-QMMMGPOBSA-N 156.225 1.328 0 30 ADAC CCO[C@@H]1CCC2=C(CC)C(=O)O[C@H]21 32302831 MYBGCMMMPMKFIL-NXEZZACHSA-N 196.246 1.817 0 30 ADAC CCCC[C@H]1C(=O)CC[C@@H]1C(=O)OC 33506345 ICIZBTGTSKEFDG-BDAKNGLRSA-N 198.262 1.945 0 30 ADAC CC1=C(C)[C@@H](O)CCC1 38292324 YTNFMLLVVZDUOZ-QMMMGPOBSA-N 126.199 1.868 0 30 ADAC CC(=O)[C@]1(C)OCCS1 39069802 SYMASUKKWSFGEX-ZCFIWIBFSA-N 146.211 1.055 0 30 ADAC Cc1nc2c(cc1N)CCCC2 39136138 GBFKXTGLOIVLPR-UHFFFAOYSA-N 162.236 1.851 0 30 ADAC COc1cccc(O[C@@H](C)[C@@H](C)N)c1 41053989 YKMDWAMCRNZIEF-BDAKNGLRSA-N 195.262 1.810 0 30 ADAC CCC(C)(C)N[C@@H](C)C(=O)OC 43625921 MHZJHULSAARRNF-ZETCQYMHSA-N 173.256 1.326 0 30 ADAC Nc1ccnc(C2CCC2)n1 44117050 JISNIQNOVMHUPR-UHFFFAOYSA-N 149.197 1.326 0 30 ADAC Cc1nc([C@H](C)O)sc1C 45205769 GEEFPWNWTUMMKP-YFKPBYRVSA-N 157.238 1.813 0 30 ADAC CC[C@H](N)CSC 54495008 FAAUQMPRGBNDHS-YFKPBYRVSA-N 119.233 1.087 0 30 ADAC in-vitro CC[C@](C)(F)C(=O)O 59860004 WNQJNSIPFOYZPG-YFKPBYRVSA-N 120.123 1.209 0 30 ADAC CC[C@H]1Nc2ncccc2NC1=O 68575287 VNVUICGDHURYSF-ZCFIWIBFSA-N 177.207 1.224 0 30 ADAC CC(=O)c1c[nH]cc(Cl)c1=O 95773649 YZFQRLMCYZZUHL-UHFFFAOYSA-N 171.583 1.231 0 30 ADAC O[C@H]1C[C@@H]2CNc3ccccc3N2C1 95923009 ZECIZWFKUHNOHM-BDAKNGLRSA-N 190.246 1.052 0 30 ADAC O=C(O)[C@@H]1CC[C@H]2[C@@H]1[C@@H]1C[C@H](O)[C@@H]2C1 606573420 FORIVXAMKGSSHE-PRAQBBQZSA-N 196.246 1.114 0 30 ADAC CCOC(=O)c1ccn2ccncc12 2265369604 NHNHRPAXWYIWKY-UHFFFAOYSA-N 190.202 1.511 0 30 ADAC C[C@@]12CCCCC(=O)[C@@H]1O2 36455632 ZRGFYIZBOFMVNN-JGVFFNPUSA-N 140.182 1.287 0 30 ADAC Cc1nc([C@@H](C)N)[nH]c1C 36872155 OJNHYZJZNFJNRP-SCSAIBSYSA-N 139.202 1.046 0 30 ADAC COc1cscn1 37594121 GLCMZDPRGOZERZ-UHFFFAOYSA-N 115.157 1.152 0 30 ADAC C=Cc1ccc(C(C)=O)nc1 39050118 YTKMXBJITMFUEP-UHFFFAOYSA-N 147.177 1.927 0 30 ADAC CC=C1CN(C(=O)OC)C1 39087316 RPXZKHUUGLVPIS-UHFFFAOYSA-N 141.170 1.015 0 30 ADAC C[C@@H]1CNc2ccccc2N(C)C1=O 71372545 OTZSLLCDQMWOKG-MRVPVSSYSA-N 190.246 1.711 0 30 ADAC in-vitro O=C(Cc1ccncc1)C(F)(F)F 71790292 SICVYTGMNFJYEZ-UHFFFAOYSA-N 189.136 1.756 0 30 ADAC in-vitro O=C(O)[C@@H]1OC2CCC1CC2 139643345 ZPXWXKWWKDVFBK-KPGICGJXSA-N 156.181 1.029 0 30 ADAC O=C1C[C@@H]2C[C@H]1C[C@H]2F 199992415 HVYBLLSCOLSAJQ-HCWXCVPCSA-N 128.146 1.324 0 30 ADAC CNC1CC(SC)C1 201686946 YZYATJFNZQTFTN-UHFFFAOYSA-N 131.244 1.100 0 30 ADAC Cc1ccc2c(c1F)CNCC2 212219338 PXPATTHBZOGCSW-UHFFFAOYSA-N 165.211 1.780 0 30 ADAC COC(=O)N1C(C)=C[C@@H]2C=C[C@@]21C 223551216 ZMXGWQBCKVRUAC-WPRPVWTQSA-N 179.219 1.917 0 30 ADAC NCc1cc(C(F)F)no1 950757342 VNPOUDQWPHQVOQ-UHFFFAOYSA-N 148.112 1.071 0 30 ADAC CC[C@]1(C2CCCC2)NC(=O)NC1=O 1695227 IZEKSBWGLBFASZ-SNVBAGLBSA-N 196.250 1.165 0 30 ADAC CN1CC[C@H]1c1cccnc1 5140862 AQTJADRDDFZHKK-VIFPVBQESA-N 148.209 1.458 0 30 ADAC CCCCC[C@@H](O)COC=O 5821009 CGPQXTSYZUTIPW-MRVPVSSYSA-N 160.213 1.101 0 30 ADAC CCOC(=O)C[C@H](N)c1ccccn1 20577833 USADZNHVKXZURN-QMMMGPOBSA-N 194.234 1.035 0 30 ADAC CC[C@@H](O)c1nccs1 34743846 VRCSHNZIEDOOBA-RXMQYKEDSA-N 143.211 1.587 0 30 ADAC CCc1cc(N)ccc1OC 36202056 ZWVYDKVOUIDDFR-UHFFFAOYSA-N 151.209 1.840 0 30 ADAC Cc1ncc(-c2ccncc2)cn1 39121259 OVSDQXNFPJEJNU-UHFFFAOYSA-N 171.203 1.847 0 30 ADAC O=C1N[C@H]2CCCC[C@H]2O1 39216886 MZZMFGLUGZUKRI-NTSWFWBYSA-N 141.170 1.037 0 30 ADAC C[C@H](N)c1nc2c(s1)COCC2 41059206 YKJNMGKMGBNRJM-YFKPBYRVSA-N 184.264 1.236 0 30 ADAC O=C1CCOC[C@@H]1Cc1ccccc1 76634341 LSTNPLSCWQYVTB-NSHDSACASA-N 190.242 1.835 0 30 ADAC Cc1ccncc1[C@H]1CCNC1 82850569 WMZPAJFGBAJRSE-VIFPVBQESA-N 162.236 1.467 0 30 ADAC in-vitro Nc1cncc(O)c1Cl 95773531 VHDOIFLIVYHKRT-UHFFFAOYSA-N 144.561 1.023 0 30 ADAC N[C@@H]1CCC[C@@H](C(F)F)C1 95829021 VYZHFSHPTHUYEX-PHDIDXHHSA-N 149.184 1.769 0 30 ADAC COC(=O)N(C)CCSC 130058952 CRNUNAVLDWUNIT-UHFFFAOYSA-N 163.242 1.048 0 30 ADAC C=C=CP(C)(C)=O 197175090 WHBCNBDHLNNSDI-UHFFFAOYSA-N 116.100 1.908 0 30 ADAC CN1[C@H]2CCC(=O)C[C@H]1CC2 222252158 IBOXGLLKSPCYLZ-HTQZYQBOSA-N 153.225 1.202 0 30 ADAC NCC[C@H]1CC[C@@H](C(F)(F)F)O1 669371540 FEQLVSDDISDDKM-RITPCOANSA-N 183.173 1.445 0 30 ADAC C[C@@H]1CC[C@]12CCC2=O 2265385385 QTMCMLYRJLXFMX-SVRRBLITSA-N 124.183 1.766 0 30 ADAC C[C@H]1CC[C@@H](C)N1N=O 5735736 FRMDNAKEXMEBOM-OLQVQODUSA-N 128.175 1.541 0 30 ADAC OCCSCCc1ccccc1 31623261 KGZHEXGRHGYQNI-UHFFFAOYSA-N 182.288 1.955 0 30 ADAC CC1=NCCCC1 32301906 BJGMTCROJYGHSX-UHFFFAOYSA-N 97.161 1.631 0 30 ADAC CC(=O)N[C@@H]1CCCc2cccnc21 34016996 UQIDJMAPFDKIBY-SNVBAGLBSA-N 190.246 1.595 0 30 ADAC OC(=S)c1ccco1 34582293 KXXALFSFISKXFX-UHFFFAOYSA-N 128.152 1.513 0 30 ADAC CCOC(=O)[C@H]1C[C@@H]1OC(C)(C)C 34589646 OVMSNDNUJFFSGU-YUMQZZPRSA-N 186.251 1.753 0 30 ADAC COc1ccc(F)c2c1C[C@@H](N)CC2 39090529 GOAGLAOBQWHXNS-ZETCQYMHSA-N 195.237 1.650 0 30 ADAC CSCC1=N[C@@H](C(C)C)CO1 39104636 KHJCEEVYVMIERZ-SSDOTTSWSA-N 173.281 1.803 0 30 ADAC COC(=O)C1(CN(C)C)CCCC1 39112059 TXTOWLRUQBBXMU-UHFFFAOYSA-N 185.267 1.281 0 30 ADAC Cc1[nH]cnc1CCNCC1CC1 39133337 NQEIOVKSRQQINR-UHFFFAOYSA-N 179.267 1.260 0 30 ADAC O=C1NCCCc2sccc21 39216158 LKCFTLHJKOWHBT-UHFFFAOYSA-N 167.233 1.424 0 30 ADAC in-vitro COc1nc(CO)cc2ccccc12 40882795 OUCOTJREWHCCKX-UHFFFAOYSA-N 189.214 1.736 0 30 ADAC in-vitro CSc1nc(NC(C)=O)ns1 45820094 VAHLXZQSFONUID-UHFFFAOYSA-N 189.265 1.218 0 30 ADAC CCC(CC)[C@@H]1C[C@H](N)CCO1 69851047 UHNVXBUVWKYCPX-ZJUUUORDSA-N 171.284 1.929 0 30 ADAC in-vitro CC(C)(C)C1(N)CCC1 82836212 SMZFEMSWPVXFAG-UHFFFAOYSA-N 127.231 1.914 0 30 ADAC COC(=O)C1(CN)CCC(C)CC1 84029409 YWJOYFGNOOFBFQ-UHFFFAOYSA-N 185.267 1.315 0 30 ADAC Nc1ccc(O)c(Cl)n1 95773694 BDKNFLHXTOVGPU-UHFFFAOYSA-N 144.561 1.023 0 30 ADAC CC(C)(C)[C@H]1CC[C@H](C(=O)O)CN1 107461160 PVJYUINQGVJHDK-JGVFFNPUSA-N 185.267 1.485 0 30 ADAC COC(OC)C(=O)c1ccccc1N 196351518 GRGBHJHQIRLGHR-UHFFFAOYSA-N 195.218 1.070 0 30 ADAC O[C@H]1C(c2ccccc2)=CCC[C@H]1O 216158345 HNPNKDHYYMPQFE-NEPJUHHUSA-N 190.242 1.586 0 30 ADAC Cc1ccc2ncnc(C(=O)O)c2c1 257867326 SHWGIJACTBDDEF-UHFFFAOYSA-N 188.186 1.636 0 30 ADAC O[C@@H]1CCNc2cc(F)ccc21 307685320 YHHJEZBNNMFUEE-SECBINFHSA-N 167.183 1.675 0 30 ADAC CC(C)[C@H]1C[C@@H](N2CCCC2)CN1 725268735 JBZLNGXUMKLACU-GHMZBOCLSA-N 182.311 1.469 0 30 ADAC NC[C@H](c1ccc[nH]1)C(F)(F)F 110296 MELZBDZZXYFOEF-RXMQYKEDSA-N 178.157 1.619 0 30 ADAC CC1(C)[C@H](O)[C@@]2(C(=O)O)CC[C@@H]1C2 2703489 DSOMZNUWRKIACY-MATHAZKKSA-N 184.235 1.258 0 30 ADAC C=CS(=O)(=O)c1cccc(N)c1 34541390 MQGYECBMARZDNO-UHFFFAOYSA-N 183.232 1.186 0 30 ADAC Cc1cc(N)nn1C(C)(C)C 39133723 LBQKIARPNRNHHQ-UHFFFAOYSA-N 153.229 1.529 0 30 ADAC in-vitro Fc1cscn1 39134455 PKWRCSYBKGMADR-UHFFFAOYSA-N 103.121 1.282 0 30 ADAC Cn1nccc1[C@@H]1CC[C@@H](N)C1 70636590 LQUZSGGAGZQYAP-HTQZYQBOSA-N 165.240 1.015 0 30 ADAC CC(C)[C@@H]1C[C@@H]1CO 88158543 VWGGMTJTUQQFDN-RQJHMYQMSA-N 114.188 1.271 0 30 ADAC in-vitro C1CC(C2CNC2)CCS1 107118912 SOUIJDAKBSCBLR-UHFFFAOYSA-N 157.282 1.349 0 30 ADAC CO[C@H](C(=O)O)C1CCCC1 107159181 QBQKPIZWLMCGBU-ZETCQYMHSA-N 158.197 1.276 0 30 ADAC Cc1cn2cc(C(=O)O)cc(C)c2n1 107832394 UQUBDMLOBOHDDF-UHFFFAOYSA-N 190.202 1.649 0 30 ADAC NC(=O)c1cc(Cl)cs1 114062747 JXZMYXSGIKGEJA-UHFFFAOYSA-N 161.613 1.500 0 30 ADAC COC(=O)[C@@]12CCCN[C@@H]1CCC2 215523591 QEBLUEAHTWJGPB-SCZZXKLOSA-N 183.251 1.082 0 30 ADAC O=C1NC[C@@H](Cc2ccccc2)CO1 238662035 AWWXMILBWYRPRW-SNVBAGLBSA-N 191.230 1.585 0 30 ADAC in-vitro CO[C@H]1C[C@H]2CC[C@H]1C[C@@H]2C(=O)O 584599828 REGWVCMTVQPFKN-XGEHTFHBSA-N 184.235 1.522 0 30 ADAC O=Cc1c(O)ccc(C(=O)O)c1F 2265356078 LZEVVZIBLWESOD-UHFFFAOYSA-N 184.122 1.042 0 30 ADAC C[C@H]1C[C@@H](C)CC(N)=N1 6266252 RRCBYANJUIVMJX-RITPCOANSA-N 126.203 1.162 0 30 ADAC in-vitro CCN1Cc2cccc(N)c2C1 11730924 YNDISBLRDVYNQM-UHFFFAOYSA-N 162.236 1.604 0 30 ADAC in-vitro N[C@@H]1COc2cc(Cl)ccc2C1 33823877 SFCGCBIKHFWQOV-QMMMGPOBSA-N 183.638 1.602 0 30 ADAC C[C@]1(F)CCCC(=O)[C@@H]1F 39088340 QYCCHPDRPXGDAC-BQBZGAKWSA-N 148.152 1.806 0 30 ADAC CC(C)N1CCC[C@H](N)CC1 76592037 NPTFUEOXDCOHHR-VIFPVBQESA-N 156.273 1.208 0 30 ADAC O=C(O)[C@@H]1C[C@H](C2CCCC2)CN1 83964862 FAKWCMIZOIBKJF-IUCAKERBSA-N 183.251 1.239 0 30 ADAC N=C(N)COc1cccc2occc12 95922930 BLZBPEJATWHCLW-UHFFFAOYSA-N 190.202 1.748 0 30 ADAC C[C@H]1CC2(CCC2)CN1 98095596 LXZYDFHXZDFHAN-ZETCQYMHSA-N 125.215 1.539 0 30 ADAC in-vitro COc1ccc(N)c(OC)c1Cl 126196206 BEZGHDRLDURVRK-UHFFFAOYSA-N 187.626 1.939 0 30 ADAC O=C1C[C@H]2C=CC3(CC3)[C@@H]12 219082867 XHZIBWHRSQRRHH-HTRCEHHLSA-N 134.178 1.542 0 30 ADAC C[C@@H]1CNc2c(O)cccc2C1 219365845 ZCZDBNLDVLDFPO-ZETCQYMHSA-N 163.220 1.996 0 30 ADAC CC(C)N1CC[C@H]2CCN[C@H]2C1 250495679 IUTWKWRTLRWYRA-ZJUUUORDSA-N 168.284 1.079 0 30 ADAC C[C@H]1NCC12CCC2 261507184 GHUSOFKPRXASFQ-ZCFIWIBFSA-N 111.188 1.148 0 30 ADAC [BH3-]SCCC(C)C 263584195 LYZXEFSFOSKUSU-UHFFFAOYSA-N 117.046 1.046 0 30 ADAC C[C@@H]1C[C@H]2CC[C@H](C(=O)O)CN2C1 306483410 MTPXNKUZUJZCAS-HRDYMLBCSA-N 183.251 1.191 0 30 ADAC Cc1nc(C2CCC2)oc1CO 307661361 GLKPLAIEJZZYJV-UHFFFAOYSA-N 167.208 1.743 0 30 ADAC Cc1cccc2c1OCO2 5782709 INHYNOZJAVXMJL-UHFFFAOYSA-N 136.150 1.724 0 30 ADAC CCOC(=O)[C@H]1CCCCCC[C@H]1N 39084647 KBYRXZPPBLHYCF-VHSXEESVSA-N 199.294 1.847 0 30 ADAC C=C1c2ncnn2[C@H]2CCC[C@H]12 144610560 TYDOLVCIBASIOF-SFYZADRCSA-N 161.208 1.646 0 30 ADAC CC(F)(F)c1cc(C(=O)O)ccn1 214468939 STNFYMLYILKETE-UHFFFAOYSA-N 187.145 1.892 0 30 ADAC Cc1cc(Cl)c(C)nn1 306459757 LUJVEGDCPRBRME-UHFFFAOYSA-N 142.589 1.747 0 30 ADAC O=C1NCCN1c1ccc(O)c(F)c1 584613423 DJBJDQNFJPLBMV-UHFFFAOYSA-N 196.181 1.061 0 30 ADAC NCCC1(C(F)(F)F)N=N1 616582875 PEUOAUPUTPQHPF-UHFFFAOYSA-N 153.107 1.060 0 30 ADAC CC12CNC(C(F)(F)F)(C1)C2 2265385350 MNGSJAQUPYZSSW-UHFFFAOYSA-N 165.158 1.691 0 30 ADAC CCOC(=O)Nc1c(C)noc1C 139121 SIQVYJJRPOQQFX-UHFFFAOYSA-N 184.195 1.860 0 30 ADAC S=C1NCCN1Cc1ccccc1 4323603 XNPVCJCUZCIAIH-UHFFFAOYSA-N 192.287 1.377 0 30 ADAC C[C@H]1C[C@H](C(=O)OC(C)(C)C)CCN1 6199926 HFBOJERZOWTWDR-DTWKUNHWSA-N 199.294 1.716 0 30 ADAC CC(C)(C)OCC(=O)CF 140064731 YLPLFJFPXNNLNP-UHFFFAOYSA-N 148.177 1.340 0 30 ADAC COC(=O)[C@@H]1C(=O)C[C@@H]2CCC[C@@H]21 250367298 LAZJMFOMANJSIQ-ZKWXMUAHSA-N 182.219 1.165 0 30 ADAC Nc1ccc(O)c2cccnc12 33748472 RUDJGFVOKSCEDS-UHFFFAOYSA-N 160.176 1.523 0 30 ADAC CN(Cl)C(=O)C1CCC1 39064577 HDOWHJPDCKCVHB-UHFFFAOYSA-N 147.605 1.399 0 30 ADAC CC(=N)N(C#N)Cc1cnc(C)cn1 39115381 RUIOKGOOKPIWDF-UHFFFAOYSA-N 189.222 1.065 0 30 ADAC Cc1cccnc1-c1nsc(N)n1 43616236 KLPFVSFOFUXEFU-UHFFFAOYSA-N 192.247 1.491 0 30 ADAC CC(=O)CCCN1CCSCC1 50133111 YSLQGWVHUFUBFC-UHFFFAOYSA-N 187.308 1.404 0 30 ADAC C[C@@H]1OC(C)(C)O[C@@]1(C)C(=O)O 82113136 UQNTZJDBGGGJQK-YLWLKBPMSA-N 174.196 1.001 0 30 ADAC C[C@@H]1C[C@H]1CCCC(=O)O 212133362 HTMQXVHTLFEVDB-RNFRBKRXSA-N 142.198 1.897 0 30 ADAC CNCc1ccccc1C(OC)OC 214812012 VJEDNKPMJUGKRS-UHFFFAOYSA-N 195.262 1.697 0 30 ADAC CSC1CCC(CN)CC1 642829806 UUNLXKKHYYBDHW-UHFFFAOYSA-N 159.298 1.867 0 30 ADAC CC(C)[C@H](O)CC[C@@H](C)CCO 5761144 NNEAXJVXQGZFAF-NXEZZACHSA-N 174.284 1.802 0 30 ADAC CC[C@H](C)CCC(=O)OC 32151117 OTOLBWRSIUFKOJ-ZETCQYMHSA-N 144.214 1.986 0 30 ADAC NNc1nnc(-c2ccccc2)o1 34633372 BUWXFCDANCWLLE-UHFFFAOYSA-N 176.179 1.022 0 30 ADAC CO[C@@H]1C[C@H](OC)C[C@H](C)O1 39089468 FBZVZMDKKTZELT-RNJXMRFFSA-N 160.213 1.173 0 30 ADAC c1cn(CCCC2CCNCC2)cn1 39472514 YVGKIZVFJBMQCH-UHFFFAOYSA-N 193.294 1.663 0 30 ADAC in-vitro Cc1cn(-c2ccc(F)cc2)nc1N 54404849 KLRSMXRQRPLQRY-UHFFFAOYSA-N 191.209 1.902 0 30 ADAC in-vitro NCCc1cc(Cl)c(Cl)cn1 95761793 XQFDCRSLGXDVDV-UHFFFAOYSA-N 191.061 1.890 0 30 ADAC Nc1nc2c(ccc3nccnc32)[nH]1 95922880 SHVHOBBEPCHXQL-UHFFFAOYSA-N 185.190 1.088 0 30 ADAC COc1cc(C(F)(F)F)ncc1N 97054126 KKDNXPAWWBBTED-UHFFFAOYSA-N 192.140 1.691 0 30 ADAC in-vitro CC(C)[C@H](O)CC(C)(C)O 117535033 JANSZBDMCKVQEK-SSDOTTSWSA-N 146.230 1.164 0 30 ADAC CCOC1(CO)CCCC1 137736166 GHVCSQCYCNEWNU-UHFFFAOYSA-N 144.214 1.328 0 30 ADAC Cn1ncc(=O)c2ccc(F)cc21 203715245 MXTRZUZMIHEUDZ-UHFFFAOYSA-N 178.166 1.073 0 30 ADAC in-vitro OCC1CCC(C2OCCO2)CC1 223304718 GADYOHIIGSIHBE-UHFFFAOYSA-N 186.251 1.158 0 30 ADAC in-vitro O=C(CCO)C[C@H]1C[C@H]2C=C[C@H]1C2 256078719 IOURLUJNIODGHH-LPEHRKFASA-N 180.247 1.540 0 30 ADAC OCC[C@@H]1CC[C@@H]2C[C@@H]12 616582991 SNJHFOQLKOMMRL-RNJXMRFFSA-N 126.199 1.415 0 30 ADAC C=C1C=C(C)C(=O)O1 1573317 JTOAPCOQJLEHPT-UHFFFAOYSA-N 110.112 1.003 0 30 ADAC CCC[C@H](CC(=O)OC)OC(C)=O 5649309 ODICPWSNEYHYSJ-MRVPVSSYSA-N 188.223 1.281 0 30 ADAC CCc1cccc2c1[C@](C)(O)C(=O)N2 15042421 BIEZABJQZMENGK-NSHDSACASA-N 191.230 1.409 0 30 ADAC COC(=O)c1cc2c(s1)CNC2 22201726 FGDDGGRPQFRCJB-UHFFFAOYSA-N 183.232 1.138 0 30 ADAC NC[C@@H]1CCCN1CC1=CCCCC1 33606192 PUVRPONDSAVLJE-LBPRGKRZSA-N 194.322 1.910 0 30 ADAC CCN(C)[C@H]1[C@@H]2CC[C@H]1[C@H](O)C2 39082692 VQAHDYOBTLLYLR-RGOKHQFPSA-N 169.268 1.098 0 30 ADAC COc1cc2cc[nH]c2c(C)n1 43220714 APWUSAPINPAZML-UHFFFAOYSA-N 162.192 1.880 0 30 ADAC Cc1c(N)cnn1C(C)(C)C 48218404 HXERSXNRVSDKIA-UHFFFAOYSA-N 153.229 1.529 0 30 ADAC O=C(O)[C@H]1CCOCC12CCC2 74330267 SWMHBZQNFFREJG-SSDOTTSWSA-N 170.208 1.278 0 30 ADAC Clc1cnc([C@@H]2CCCN2)nc1 95642164 USKFNALSRMYUJC-ZETCQYMHSA-N 183.642 1.555 0 30 ADAC CC(C)n1ncc2c1[C@H](N)CCC2 95829399 XFLWPCIOEPSIQB-SECBINFHSA-N 179.267 1.800 0 30 ADAC in-vitro CC(C)(C)[C@@H]1CC[C@H](C(=O)O)CN1 107461156 PVJYUINQGVJHDK-YUMQZZPRSA-N 185.267 1.485 0 30 ADAC C#CC[C@H]1CCCCN1C 114825412 PHIVNSVSEODOJD-VIFPVBQESA-N 137.226 1.494 0 30 ADAC Cc1nn(C)c(Cl)c1CNC1CC1 135047856 MPOWSCJEJWHOMT-UHFFFAOYSA-N 199.685 1.634 0 30 ADAC C[C@@H]1CC(=O)CCC12OCCO2 138428968 VITLWQPPBFSFTR-SSDOTTSWSA-N 170.208 1.119 0 30 ADAC CC(=O)C(C(C)=O)[Si](C)(C)C 198677698 IQJUZYLGDFLYKD-UHFFFAOYSA-N 172.300 1.873 0 30 ADAC Cn1nc(C(=O)O)c(Cl)c1Cl 215575033 GPSNDVKYKNMGGU-UHFFFAOYSA-N 195.005 1.425 0 30 ADAC NC[C@@H](c1ccon1)C(F)(F)F 719101648 PQFIIBNBILROCC-BYPYZUCNSA-N 180.129 1.279 0 30 ADAC C[C@@]12CCC(=O)[C@]1(C)CCC2=O 2535846 RRKLJMXLXFEHEC-UWVGGRQHSA-N 166.220 1.725 0 30 ADAC Nc1cc(F)c(-n2ccnc2)c(F)c1 38040228 CXNCAQRETIWXMZ-UHFFFAOYSA-N 195.172 1.733 0 30 ADAC in-vitro Sc1nc(Cl)nc(Cl)n1 38643211 PVYNQUCHNJGHBG-UHFFFAOYSA-N 182.035 1.467 0 30 ADAC Cc1nc2ccc(NN)cc2[nH]1 39194636 OXFAGQWGMRPYOA-UHFFFAOYSA-N 162.196 1.157 0 30 ADAC O[C@@H]1CC[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1 43763732 QIBGUXADVFUERT-ZOZBQHSOSA-N 152.237 1.803 0 30 ADAC COC(=O)c1ccc(C(C)=O)c(O)c1 90513340 LEQKWPMUVFBBAL-UHFFFAOYSA-N 194.186 1.381 0 30 ADAC Nc1nccc(-c2cccc(O)c2)n1 144799901 YPEWCJZQDOERFG-UHFFFAOYSA-N 187.202 1.431 0 30 ADAC Cn1cccc1[Si](C)(C)C 196267285 QHEYCIZKOUFRMX-UHFFFAOYSA-N 153.301 1.570 0 30 ADAC CC(C)[C@@H]1CN[C@@H]1C(C)C 219188378 WWLNAMPNLITESQ-DTWKUNHWSA-N 141.258 1.886 0 30 ADAC COC(=O)c1cnc(Cl)c(C=O)c1 238330328 HPPCPWQJJUXARS-UHFFFAOYSA-N 199.593 1.334 0 30 ADAC O=C(O)c1ccccc1C=NO 263609799 VLRVPJCWMLBRTQ-UHFFFAOYSA-N 165.148 1.193 0 30 ADAC C[C@@H](N)C[C@H]1C=CCC1 1996496 DRGNKKDXSGEIPC-SFYZADRCSA-N 125.215 1.690 0 30 ADAC CCN[C@H](C)Cc1ccc(O)cc1 5853375 UKAILBXLEBDNCN-SECBINFHSA-N 179.263 1.933 0 30 ADAC CC[C@@H]1CCCO1 5923299 IHMXVSZXHFTOFN-ZCFIWIBFSA-N 100.161 1.575 0 30 ADAC O=C(c1cncnc1)C1CC1 17789309 GQOXMZWMEXJKCI-UHFFFAOYSA-N 148.165 1.069 0 30 ADAC CN(C)CCCc1ccc(O)cc1 27301815 ZPJALXOWMQIHNC-UHFFFAOYSA-N 179.263 1.886 0 30 ADAC CC(C)[C@@]12CCC(=O)[C@]1(O)C2 39103263 VWPMYWJPURQCAE-DTWKUNHWSA-N 154.209 1.127 0 30 ADAC C[C@H](O)[C@@H]1CC(c2ccccc2)=NO1 39593237 QKHZHBZGPDGOAG-KWQFWETISA-N 191.230 1.560 0 30 ADAC CCOC(=O)[C@@H]1C[C@@H]1c1ccncc1 40435105 UGYNFXSWOUTZCL-NXEZZACHSA-N 191.230 1.748 0 30 ADAC CN(C)CC1(CN)CCCC1 49804629 KNWUQYQKSMAIAQ-UHFFFAOYSA-N 156.273 1.067 0 30 ADAC in-vitro C[C@@H]1CCc2nc(C(=O)O)sc2C1 86518002 VJIZTQIGQBCWCE-RXMQYKEDSA-N 197.259 1.966 0 30 ADAC O=C1CC[C@]2(CCOC2)C1 143792843 OPNVEXLSTZCUOM-QMMMGPOBSA-N 140.182 1.146 0 30 ADAC O=C1[C@H]2CC[C@H]3[C@@H](C2)C[C@@H]13 238677873 MRGKETAERWUFMM-DKXJUACHSA-N 136.194 1.622 0 30 ADAC Nc1cc(C(F)F)nc(Cl)n1 257818410 DYSJZECPYKPOGG-UHFFFAOYSA-N 179.557 1.650 0 30 ADAC O=C(O)[C@@H]1CCC2(CCC2)O1 306932372 DZYBZRGUTMNZEK-LURJTMIESA-N 156.181 1.173 0 30 ADAC c1coc([C@]23CC[C@H]2CCN3)c1 667607218 NWARMJFBEFUNJK-WPRPVWTQSA-N 163.220 1.878 0 30 ADAC FC1(F)C[C@H]1n1cccn1 757115584 GUDUFEDHFGENRJ-RXMQYKEDSA-N 144.124 1.463 0 30 ADAC Nc1cncc(-c2cc[nH]n2)c1 1245314315 PAKSBMWIIQLVDY-UHFFFAOYSA-N 160.180 1.054 0 30 ADAC ONCCc1c[nH]c2ccccc12 30731791 SNIXRMIHFOIVBB-UHFFFAOYSA-N 176.219 1.689 0 30 ADAC in-vitro BrN1CCC1 32181582 JAUFQWFGUFMHQR-UHFFFAOYSA-N 135.992 1.002 0 30 ADAC O=c1[nH]ccc2cc(CO)ccc12 32914924 FKFXUWDUOXXNQC-UHFFFAOYSA-N 175.187 1.020 0 30 ADAC NCCc1ccc(O)cc1F 34112162 VNJHWFPYBFFKMD-UHFFFAOYSA-N 155.172 1.033 0 30 ADAC COC[C@@H]1CCCC(=S)N1C 39124648 GCWIRBGKIUUGAF-ZETCQYMHSA-N 173.281 1.445 0 30 ADAC COc1ccc([C@H](C)N)nc1 83268296 XFPSDYRFLSUNKD-LURJTMIESA-N 152.197 1.110 0 30 ADAC in-vitro O=C1CC(=O)N(c2ccccc2F)C1 86475434 UKZDJGWCZCBDCJ-UHFFFAOYSA-N 193.177 1.132 0 30 ADAC COC(=O)c1cc(O)cc(Cl)n1 88189898 IMNCNGFMGNNUJY-UHFFFAOYSA-N 187.582 1.227 0 30 ADAC c1cnc2c(c1)CN1CCC[C@H]1N2 95830718 BVCONXOJOPFNRF-VIFPVBQESA-N 175.235 1.429 0 30 ADAC OCc1cnc(C(F)(F)F)o1 238855253 QZRLHBNUDXHETP-UHFFFAOYSA-N 167.086 1.186 0 30 ADAC in-vitro CCOC(=O)c1c[nH]c(Cl)c1 259905448 XZTJVCOJDMXEHB-UHFFFAOYSA-N 173.599 1.845 0 30 ADAC C[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1C2 1598163 JZKREHRYLBOJRP-BKPPORCPSA-N 154.209 1.897 0 30 ADAC C[C@@H](CC(=O)O)c1ccco1 20259947 OAYKXVOHCCDXHA-LURJTMIESA-N 154.165 1.858 0 30 ADAC in-vitro C1CC2CCCC(C1)NC2 20850060 IJBXZWXJODKYDB-UHFFFAOYSA-N 139.242 1.929 0 30 ADAC O=C1CC[C@@H](c2ccccn2)N1 34380687 SMYNFUABUUYDDP-QMMMGPOBSA-N 162.192 1.033 0 30 ADAC O=C(O)C(=O)CC1CCCCC1 51689950 ZKQKNYMCJALGFK-UHFFFAOYSA-N 170.208 1.611 0 30 ADAC in-vitro Clc1cc(Cn2cncn2)ccn1 52717706 UHOXEAAXEZKCGY-UHFFFAOYSA-N 194.625 1.375 0 30 ADAC CN(C)CCn1ncc2ccccc21 75937532 QRZORMSARQYGRI-UHFFFAOYSA-N 189.262 1.598 0 30 ADAC Cc1cccc(C)c1C(N)=S 83339811 QZJIDUKQKVCKSO-UHFFFAOYSA-N 165.261 1.938 0 30 ADAC CC1(C)NCCOC1(C)C 104704536 JTGOMUNCCNAMOX-UHFFFAOYSA-N 143.230 1.163 0 30 ADAC C[Si]1(C)CC[C@@H](CO)C1 238460131 XOYKICWMGGPWHT-ZETCQYMHSA-N 144.290 1.707 0 30 ADAC NC[C@]1(c2ccccc2)C[C@H](O)C1 616577698 KWUZIPWWIRIQAG-XYPYZODXSA-N 177.247 1.038 0 30 ADAC N[C@H](CCO)C1CCC(F)(F)CC1 885617489 UIMWYJWHKWCASR-MRVPVSSYSA-N 193.237 1.522 0 30 ADAC Cc1ccc2c(ccc(=O)n2C)c1 5747592 CUPPKIDGACIPHU-UHFFFAOYSA-N 173.215 1.847 0 30 ADAC COC(=O)[C@H]1C(=O)CCC[C@H]1C 22004007 OTBYQIAPKOZUSE-HTRCEHHLSA-N 170.208 1.165 0 30 ADAC CN(C)C(=O)Nc1ccccc1O 33607434 VYKYSTWKUAETPR-UHFFFAOYSA-N 180.207 1.486 0 30 ADAC O=[S@@](O)C(F)(F)C(F)(F)F 39261032 MOFLIWVSDXPEDX-UHFFFAOYSA-N 184.085 1.363 0 30 ADAC in-vitro COc1ccc2c(c1)OC[C@H]2N 62803932 UBNFZTRISBVHJR-MRVPVSSYSA-N 165.192 1.087 0 30 ADAC Clc1nnc(-c2ccon2)s1 71051111 IPXYMFXYPYHBFM-UHFFFAOYSA-N 187.611 1.847 0 30 ADAC in-vitro Cc1nc(C(C)C)oc1CN 82407010 KWIDHJZJOCYPLN-UHFFFAOYSA-N 154.213 1.565 0 30 ADAC CC(=O)NC/C=C/Cc1ccccc1 96330729 RUYGZXLDCCVYRM-AATRIKPKSA-N 189.258 1.921 0 30 ADAC CC(C)[C@]12CCC(=O)[C@]1(O)C2 100135721 VWPMYWJPURQCAE-RKDXNWHRSA-N 154.209 1.127 0 30 ADAC CC(C)n1ncc(C(=O)O)c1Cl 107133741 YZACMCPCGJMFNC-UHFFFAOYSA-N 188.614 1.816 0 30 ADAC in-vitro COc1ncc(F)cc1[C@@H]1CCCN1 114869419 IYJLJHGSNXDVPN-VIFPVBQESA-N 196.225 1.654 0 30 ADAC O=C(O)C(F)(F)C[C@H]1CCCO1 257901433 OYNHXKJRRURTSZ-RXMQYKEDSA-N 180.150 1.275 0 30 ADAC COC(=O)c1cncc2cccnc12 259310410 FGUZOXVURHYWPY-UHFFFAOYSA-N 188.186 1.416 0 30 ADAC Cc1csc(C[C@H]2CCCNC2)n1 11884097 AJSDFKQACABWDZ-SECBINFHSA-N 196.319 1.994 0 30 ADAC CS[C@@H]1CCC[C@@](N)(C(=O)O)C1 39083505 OQOQGDBINBFUDN-SVRRBLITSA-N 189.280 1.074 0 30 ADAC COCC(=O)CC1CCOCC1 53779290 RGTCRSDDNXJPDR-UHFFFAOYSA-N 172.224 1.019 0 30 ADAC Brc1nnc(C2CC2)o1 71500319 CDPWXZZYEQFJFI-UHFFFAOYSA-N 189.012 1.710 0 30 ADAC in-vitro CN1Cc2ccccc2[C@H]1CN 82404763 CLEVAQJKPQTDMI-SNVBAGLBSA-N 162.236 1.132 0 30 ADAC CCOC(=O)C[C@@](C)(N)C(C)C 86851973 XTWFQHYGHRSJSA-SECBINFHSA-N 173.256 1.313 0 30 ADAC in-vitro COC(=O)Cc1ccc(N)c(F)c1 91351591 PJLJNGDZXMGDIX-UHFFFAOYSA-N 183.182 1.123 0 30 ADAC CCOC1CCC(CN)CC1 107158986 LABJYIPPYWKIAD-UHFFFAOYSA-N 157.257 1.540 0 30 ADAC O=C1CCCN1c1cc(Cl)ccn1 108365758 FAVUAWPFSSGESG-UHFFFAOYSA-N 196.637 1.862 0 30 ADAC in-vitro Nc1cccc(NC2COC2)c1 218096999 APSMDEASWYNKSE-UHFFFAOYSA-N 164.208 1.080 0 30 ADAC COC(=O)c1c(C)cncc1Cl 238322134 UXCGHOIUHHPBJL-UHFFFAOYSA-N 185.610 1.830 0 30 ADAC CN(C)c1cccc2c1CNC2 238333489 QMIYLTKEMBUILX-UHFFFAOYSA-N 162.236 1.356 0 30 ADAC CC(=O)OC1(C(C)=O)CCCCC1 1850419 GIFAYASOTQVRTG-UHFFFAOYSA-N 184.235 1.841 0 30 ADAC endogenous,in-man COc1ccc([C@@H](N)CN(C)C)cc1 19821414 ZVYAFQNZQLLQOS-NSHDSACASA-N 194.278 1.257 0 30 ADAC in-vitro CC(=O)C[C@]1(C)O[C@]1(C)C(C)=O 39072679 HNRGUKAXAKYPRP-DTWKUNHWSA-N 170.208 1.102 0 30 ADAC CC[C@@H]1CNC[C@@H](CC)O1 39411049 LPNZFNBNRWCBKA-HTQZYQBOSA-N 143.230 1.163 0 30 ADAC CC1(C)CCN(CCN)CC1 61818274 NHCRTTOTVRWPPF-UHFFFAOYSA-N 156.273 1.067 0 30 ADAC in-vitro COc1cccc([C@@H](OC)C(=O)O)c1 71607097 MJQJGHVSTUVGEA-SECBINFHSA-N 196.202 1.467 0 30 ADAC COc1nc(Cl)nc2c1ccn2C 98179294 HCPZZDFVVIZBHS-UHFFFAOYSA-N 197.625 1.630 0 30 ADAC NC(=O)[C@@H]1[C@H]2C=CC=CC=C[C@H]21 100213914 SRVGISNNBOFPHJ-BRPSZJMVSA-N 161.204 1.016 0 30 ADAC CC(=O)c1cc(F)ccc1CC(=O)O 142085488 KBYHPVYZMBZBDV-UHFFFAOYSA-N 196.177 1.655 0 30 ADAC O=C1C[C@H]2C=CC3(CC3)[C@H]12 219083001 XHZIBWHRSQRRHH-SVRRBLITSA-N 134.178 1.542 0 30 ADAC COC(=O)c1ccc(N)c(Cl)n1 238392532 REXYLQDCMITBAT-UHFFFAOYSA-N 186.598 1.104 0 30 ADAC C[S@](=N)(=O)c1cnc(Cl)nc1 2265384986 NOFOHDCTSNIXSB-NSHDSACASA-N 191.643 1.165 0 30 ADAC CC(=O)NC(=O)c1c(F)cccc1F 140622 LIXDDHGGXIUMLG-UHFFFAOYSA-N 199.156 1.241 0 30 ADAC C1CC[C@H]2OCC[C@H]2C1 5133968 DNZWAKVIOXCEHH-HTQZYQBOSA-N 126.199 1.966 0 30 ADAC C1CC[C@@H](OC[C@H]2CCOC2)OC1 33606675 CHEXWZJKOMVFBQ-VHSXEESVSA-N 186.251 1.566 0 30 ADAC CC(C)(C)OC[C@H]1CCCN1 38995713 VWXSCKOHAKPRKK-MRVPVSSYSA-N 157.257 1.554 0 30 ADAC O=C1CCC[C@@]12C=CCS2 39111653 KYPTUWXPZZAKDC-MRVPVSSYSA-N 154.234 1.781 0 30 ADAC C[S@@](=O)Cc1ccc(CN)cc1 82635503 XEDKLQNRUFCKIS-LBPRGKRZSA-N 183.276 1.024 0 30 ADAC in-vitro CC(C)(C)Oc1cccc(N)n1 87731602 CHFVJYCPRSRAND-UHFFFAOYSA-N 166.224 1.841 0 30 ADAC CC(=O)Oc1nc2ccccc2[nH]1 95923474 UVRFNSBXRRNDRU-UHFFFAOYSA-N 176.175 1.488 0 30 ADAC O=C(O)[C@]1(F)CC=CCC1 104729034 FDGRWHMXZNVBFJ-ZETCQYMHSA-N 144.145 1.519 0 30 ADAC CC(C)C(CO)C(C)C 114814605 IDGDEUZERZKYHG-UHFFFAOYSA-N 130.231 1.907 0 30 ADAC in-vitro NN1C(=O)CC[C@H]1c1ccccc1 206744051 WIDYQKJKNHLGBT-VIFPVBQESA-N 176.219 1.224 0 30 ADAC C[C@@]12CC[C@H]1CNC2 213528884 OWORXBKZISNTCF-BQBZGAKWSA-N 111.188 1.006 0 30 ADAC CNc1ccc(O)c(C)c1 2008757 ZHTFQQMGQLXHQM-UHFFFAOYSA-N 137.182 1.742 0 30 ADAC in-vitro CC(=O)Nc1cnc2nc(C)[nH]c2c1 45820104 DOTQMODHPCOPMM-UHFFFAOYSA-N 190.206 1.225 0 30 ADAC CCC[C@@H](CN)OCC 78724592 IBBXDAFHOGRKPH-ZETCQYMHSA-N 131.219 1.150 0 30 ADAC CC(=O)[C@H]1CCCOCC1 82839040 RXWYNPMZYZZPRY-QMMMGPOBSA-N 142.198 1.392 0 30 ADAC CO[C@H](C(=O)O)c1ccccc1F 107171891 VEMIKFLPRKIXGA-QMMMGPOBSA-N 184.166 1.598 0 30 ADAC O=C(O)[C@H]1C[C@@]1(F)Br 137237076 VKMJVFKZHRAUSL-FONMRSAGSA-N 182.976 1.152 0 30 ADAC O=C1OCCc2cc(F)cc(F)c21 238631205 OCLDUDQQXVIORV-UHFFFAOYSA-N 184.141 1.678 0 30 ADAC NCC(F)(F)[C@H](O)c1ccccc1 257830144 JCBWCYANURHNNP-MRVPVSSYSA-N 187.189 1.314 0 30 ADAC O=C1CC[C@]23OCC[C@@H]2C[C@H]13 307733847 NZTKOLVMRCJMCC-BHNWBGBOSA-N 152.193 1.145 0 30 ADAC C[C@H]1CCS[C@@H]1C(=O)O 950757380 YDOQCFROTSQOJU-WHFBIAKZSA-N 146.211 1.213 0 30 ADAC CC(C)Nc1ccccc1C(N)=O 5314755 HFZWIOMMCVHMSX-UHFFFAOYSA-N 178.235 1.606 0 30 ADAC CC(C)[C@@H](O)CC[C@H](C)CCO 5761375 NNEAXJVXQGZFAF-UWVGGRQHSA-N 174.284 1.802 0 30 ADAC C=CSc1ncccn1 15043173 NJRKPDOYRXMXAT-UHFFFAOYSA-N 138.195 1.712 0 30 ADAC Cc1c2ccccc2cc[n+]1[O-] 32198155 HYGBKMAGLLGAHD-UHFFFAOYSA-N 159.188 1.782 0 30 ADAC C#CC1(SC)CC1 34127670 CLWMJIMPXKPCJT-UHFFFAOYSA-N 112.197 1.515 0 30 ADAC COCCn1ccc2ccc(N)cc21 37222323 XGEXVGIHPYZFCX-UHFFFAOYSA-N 190.246 1.870 0 30 ADAC in-vitro CC[C@@H]1C[C@]2(CCNC2)CCO1 69898683 SKNWVGMNILTNOT-ZJUUUORDSA-N 169.268 1.555 0 30 ADAC O=Cc1cc(Cl)cc(F)n1 95765412 ACYBQPJQCQRREW-UHFFFAOYSA-N 159.547 1.687 0 30 ADAC CC1(C)[C@H]2CC[C@]1(C)[C@H](O)[C@H]2NO 96327291 JCWHIQRLMZZEPH-QHOPCYEYSA-N 185.267 1.151 0 30 ADAC CNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2 102934052 RCPRDNHLNDSTGX-BIIVOSGPSA-N 184.308 1.269 0 30 ADAC NCCC1CCC2(CC1)COC2 2265381442 CGANCTUGUWFVDQ-UHFFFAOYSA-N 169.268 1.542 0 30 ADAC O=C1N[C@H]2c3ccccc3C[C@@H]2O1 403135 XWZLNPUWNUTPAU-IUCAKERBSA-N 175.187 1.392 0 30 ADAC c1cncc(CNC2CCC2)c1 15042233 UFFMGQWREGJEFM-UHFFFAOYSA-N 162.236 1.724 0 30 ADAC CCCC[S@@](=O)OC 33944080 HRRNQRJSBFSSKN-MRVPVSSYSA-N 136.216 1.097 0 30 ADAC COC1(NC(C)=O)CCCC1 39089375 ZABVKJCPLJSCAF-UHFFFAOYSA-N 157.213 1.039 0 30 ADAC NCC[C@@H](N)c1ccccc1 39375623 PLDPCRJUQLPMNU-SECBINFHSA-N 150.225 1.035 0 30 ADAC in-vitro O=C(O)c1nocc1Cl 83268051 WNXXPWSYKZNIKJ-UHFFFAOYSA-N 147.517 1.026 0 30 ADAC NCc1ccc(F)cc1OC1CC1 95737972 MIEXLRSSFJSKQW-UHFFFAOYSA-N 181.210 1.826 0 30 ADAC CC(=N)CC(=O)C(F)(F)F 100094576 VNCWLZXEDCCEBO-UHFFFAOYSA-N 153.103 1.548 0 30 ADAC Cc1nc(O)c2ccc(N)cc2n1 104527646 VQPGQTCYPTUFNL-UHFFFAOYSA-N 175.191 1.226 0 30 ADAC COC(=O)[C@H]1CCC[C@@H](N)CC1 215471325 NBWDADGCWZGJAF-JGVFFNPUSA-N 171.240 1.067 0 30 ADAC CC1=C(Br)CNCC1 216655345 ADCYOPUJDWLWBI-UHFFFAOYSA-N 176.057 1.649 0 30 ADAC in-vitro Cn1ccnc1[C@@H]1NCC1(C)C 238855682 SQDVFSUKXAUQSO-ZETCQYMHSA-N 165.240 1.091 0 30 ADAC CC1(C(F)(F)F)CNC1 307000698 BPIVTZCUMUGOJY-UHFFFAOYSA-N 139.120 1.158 0 30 ADAC CP(C)(=O)[C@H](N)c1cccnc1 2265385375 PJLKIMYJPTVSQP-QMMMGPOBSA-N 184.179 1.662 0 30 ADAC COC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C 5736125 NCDNOKVFSOMXCA-LURQLKTLSA-N 166.220 1.618 0 30 ADAC C[C@@H]1Nc2cncnc2N[C@H]1C 6066871 CALVHBWWYCZXKE-WDSKDSINSA-N 164.212 1.091 0 30 ADAC CC(C)(CO)OCC(F)(F)F 17438743 CXMBORUHYPHDGN-UHFFFAOYSA-N 172.146 1.336 0 30 ADAC CCCCOC(=O)c1cc(C)on1 33608666 KJWXLOFPERELSJ-UHFFFAOYSA-N 183.207 1.940 0 30 ADAC CCOC(OCC)n1ccnc1C=O 34328206 SMVOXGOVLZLEQQ-UHFFFAOYSA-N 198.222 1.225 0 30 ADAC CNC1CCN(C(C)(C)C)CC1 37240244 IWMLNSGCKZEUPB-UHFFFAOYSA-N 170.300 1.469 0 30 ADAC CC(=O)c1ccc(CC(=O)O)o1 39072347 KHQNQRWGYHPCPI-UHFFFAOYSA-N 168.148 1.109 0 30 ADAC C/C=C(\C)c1cn(C)cn1 39078257 MIWPZAJUMRBDOX-QPJJXVBHSA-N 136.198 1.843 0 30 ADAC Cc1cn2nc(C)c(C=O)c2c(C)n1 39115384 DVNMXDVEXBXNJR-UHFFFAOYSA-N 189.218 1.467 0 30 ADAC CCOC(=O)N1CCC[C@@H]1COC 39128482 ZCBDEBYJDRFQJB-MRVPVSSYSA-N 187.239 1.254 0 30 ADAC CCc1noc(C2CCC(=O)CC2)n1 70996931 MMUFYWSXWOOCOY-UHFFFAOYSA-N 194.234 1.859 0 30 ADAC in-vitro CC1(C)CC[C@H](CO)C1 87770875 LSZXVUJJTONWHR-ZETCQYMHSA-N 128.215 1.805 0 30 ADAC CCN(c1ccccc1)[C@H](O)CCO 90450216 GOOASSUTTPLVES-LLVKDONJSA-N 195.262 1.214 0 30 ADAC Cc1cc2c(C)ncnc2o1 96328260 OQWLMXYWPLVKAK-UHFFFAOYSA-N 148.165 1.840 0 30 ADAC COc1ccc2c(c1)[C@H](C)C(=O)N2C 100055718 OEFXMHVYDQGQRW-ZETCQYMHSA-N 191.230 1.775 0 30 ADAC BrC1=CCNCC1 237960413 PMRHGZZEGDVXNY-UHFFFAOYSA-N 162.030 1.259 0 30 ADAC NCc1cccc(-c2ccccn2)n1 8394327 RXLQTVLBAUBLET-UHFFFAOYSA-N 185.230 1.602 0 30 ADAC O=c1ccc(O)ccc1Cl 32192636 LDDGWNKVBJRJFT-UHFFFAOYSA-N 156.568 1.406 0 30 ADAC Oc1cccc(OCCF)c1 34450108 BHHHDKLYOOPAFQ-UHFFFAOYSA-N 156.156 1.741 0 30 ADAC CCCn1c(C(C)=O)cnc1C 39071898 SVTRAWODTXIBEZ-UHFFFAOYSA-N 166.224 1.804 0 30 ADAC CN(C)c1cccc(O)c1N=O 39082218 LYXRAQYIGHOEPN-UHFFFAOYSA-N 166.180 1.856 0 30 ADAC CCO[C@@H]1CN(C(C)C)CCO1 39104718 UETUQXLPOJZQRP-VIFPVBQESA-N 173.256 1.090 0 30 ADAC O=C(O)C1(C2CCC2)CC1 59913808 JJWZPUHJYCWDNI-UHFFFAOYSA-N 140.182 1.651 0 30 ADAC Clc1cnc2nc[nH]c2n1 95642443 QNYHMZIJRPQYLY-UHFFFAOYSA-N 154.560 1.006 0 30 ADAC CCc1cn2c(n1)CC[C@@H]([C@@H](C)N)C2 107311832 HAGYRMLANWLWQT-RKDXNWHRSA-N 193.294 1.355 0 30 ADAC C[C@@](O)(CN)[C@@H]1C[C@H]2CC[C@H]1C2 300901141 IYFJKAPPHGIUEM-AXTSPUMRSA-N 169.268 1.132 0 30 ADAC CO[C@](C)(C1CC1)[C@@H](C)N 306267898 IIUJSXZLSKHLCT-SVRRBLITSA-N 143.230 1.149 0 30 ADAC Clc1cnc2cccnn12 616569375 RHVCDONPSCKEMJ-UHFFFAOYSA-N 153.572 1.383 0 30 ADAC CC(=O)/C=C/OC(=O)c1ccccc1 5159260 BDOVHKNGQMHYSL-BQYQJAHWSA-N 190.198 1.946 0 30 ADAC C[C@H](/C=C/N(C)C)N(C)C 5751054 DOJGJJJBWVDGTJ-HYDMIIDASA-N 142.246 1.012 0 30 ADAC OC[C@@H]1CNc2c(F)cccc2C1 11984932 YSSCNMSZKKSOEM-ZETCQYMHSA-N 181.210 1.402 0 30 ADAC NCCC1CCC(C(=O)O)CC1 34156962 HFTGWHYUKOUNOV-UHFFFAOYSA-N 171.240 1.226 0 30 ADAC CC(=O)c1cncn1C(C)C 34883961 VXQIKLXFVXWEPW-UHFFFAOYSA-N 152.197 1.667 0 30 ADAC CCOC(=O)C1=C(CC)[C@H](C)[C@H](O)C1 38338965 DREVCUGHFKSZQM-OIBJUYFYSA-N 198.262 1.657 0 30 ADAC CN1c2ccccc2N=C2C=NN[C@@H]21 39115157 JUCNZYSJEBTJNW-SNVBAGLBSA-N 186.218 1.124 0 30 ADAC CC(=O)Nc1c(N)ccnc1Cl 39125955 SONCREUSDAINKU-UHFFFAOYSA-N 185.614 1.276 0 30 ADAC Nc1cn2cc(F)ccc2n1 77254360 RQAJYYNVORRHHY-UHFFFAOYSA-N 151.144 1.056 0 30 ADAC COc1cc(Cl)nnc1OC 84312429 VJOQNYZNXHLAPW-UHFFFAOYSA-N 174.587 1.147 0 30 ADAC Cn1cc([C@@H]2CCC[C@H]2C(=O)O)cn1 87926970 JYQAKKNIEBIHOL-DTWKUNHWSA-N 194.234 1.388 0 30 ADAC NCCc1ccnc(Cl)c1F 95768795 GTXMDPWIAZLUIH-UHFFFAOYSA-N 174.606 1.375 0 30 ADAC CC(C)(F)c1cc(N)no1 107264256 AXNWNIKTFIRTNZ-UHFFFAOYSA-N 144.149 1.461 0 30 ADAC in-vitro CCc1cn2c(n1)CC[C@@H]([C@H](C)N)C2 107311837 HAGYRMLANWLWQT-DTWKUNHWSA-N 193.294 1.355 0 30 ADAC CC(F)(F)COC1CCNCC1 113902178 JIRDTVWKYCUKHP-UHFFFAOYSA-N 179.210 1.410 0 30 ADAC Cc1cc(=O)nc2n(C(C)C)[nH]cc1-2 136121044 OQOVJQASMWKWHD-UHFFFAOYSA-N 191.234 1.566 0 30 ADAC in-vitro OC[C@@]12CCCC[C@@H]1C2 137052380 PCJSMYIXEWHDDF-SFYZADRCSA-N 126.199 1.559 0 30 ADAC Nc1cc(Cl)cc(-c2nc[nH]n2)c1 147586511 DHFDPNIEWUXMQJ-UHFFFAOYSA-N 194.625 1.707 0 30 ADAC CC1(C)CC2(C[C@H]2C(=O)O)C1 238204854 KUBWZOMYBASVDV-LURJTMIESA-N 154.209 1.897 0 30 ADAC Oc1nnc(Cl)c2cccnc12 575448798 CLFRRDOGWNYFFG-UHFFFAOYSA-N 181.582 1.384 0 30 ADAC N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(F)(F)F 606302219 BBMFHKQNUYFGNC-AXMZGBSTSA-N 179.185 1.922 0 30 ADAC O=C(O)C[C@@H]1CC[C@@H]2COCC[C@@H]2C1 723663245 QOGQTCZLCPNYDI-OPRDCNLKSA-N 198.262 1.914 0 30 ADAC CC(=O)Nc1cc(C)c(C)cn1 14985914 NWZZBYWZIIKZDT-UHFFFAOYSA-N 164.208 1.657 0 30 ADAC in-vitro CCOC(=O)C[C@@]1(C#N)CCCCO1 34241508 YCNHVRKNKTZLDU-SNVBAGLBSA-N 197.234 1.402 0 30 ADAC c1ccc2c(c1)nc1[nH]ccn12 34530274 IXPZYJRRDFZWHJ-UHFFFAOYSA-N 157.176 1.816 0 30 ADAC O=C(O)c1cc(F)cc2nccnc12 36379762 IKEZHSGHMHHGMC-UHFFFAOYSA-N 192.149 1.467 0 30 ADAC in-vitro CC[C@H]1C=CCN1C(=O)OC 39087920 XDNBOOULOAWNKN-ZETCQYMHSA-N 155.197 1.403 0 30 ADAC CC[C@@H](CSC)NC 54495475 LDPYPWJIRZXMOE-LURJTMIESA-N 133.260 1.347 0 30 ADAC in-vitro CC[C@H]1CNC[C@H](CC)O1 75529141 LPNZFNBNRWCBKA-YUMQZZPRSA-N 143.230 1.163 0 30 ADAC CC(C)C[C@@H]1CCN1 84178782 DIHCBVQNXFTSMN-ZETCQYMHSA-N 113.204 1.394 0 30 ADAC Cc1nn(C2CCC2)cc1C(=O)O 107339983 ZRQFPBQPDHDKKV-UHFFFAOYSA-N 180.207 1.615 0 30 ADAC CC[C@@]1(O)CCCCC1=O 196242272 YXITUPBRWWEMIW-MRVPVSSYSA-N 142.198 1.271 0 30 ADAC NCc1sc(Cl)nc1Cl 238614960 ZJTWVOWQPCIXHF-UHFFFAOYSA-N 183.063 1.909 0 30 ADAC OCc1nnc(C(F)(F)F)s1 238668682 MSGUVRAQHVDJQW-UHFFFAOYSA-N 184.142 1.049 0 30 ADAC O=C1CCc2ccc(F)c(O)c21 238723698 KXASOEOQEIKCON-UHFFFAOYSA-N 166.151 1.660 0 30 ADAC COc1ccc2c(c1C)NCC[C@@H]2N 307230818 DAOCBOOKQHWJLF-VIFPVBQESA-N 192.262 1.819 0 30 ADAC COCC1(C(=O)O)CC(F)(F)C1 642871414 TUFQNTWQZKUXAF-UHFFFAOYSA-N 180.150 1.133 0 30 ADAC CO[C@H]1CCCC[C@@H]1N(C)C(C)=O 8306927 QZYGBDMXRSXRAB-UWVGGRQHSA-N 185.267 1.422 0 30 ADAC CC(=O)[C@H]1CCC(=O)C[C@@H]1C 39070070 ORCYGIKTFKGJIC-RCOVLWMOSA-N 154.209 1.581 0 30 ADAC CCOc1cc(N)ccc1O 39317960 VCYQNCHWCSKOTO-UHFFFAOYSA-N 153.181 1.373 0 30 ADAC OC[C@@H]1CCCN1CC(F)(F)F 50113874 DWDSSOCFCNITEP-LURJTMIESA-N 183.173 1.005 0 30 ADAC N[C@H]1CCCC[C@@]1(O)C(F)(F)F 68576958 KWSACQWMYUUSMV-WDSKDSINSA-N 183.173 1.181 0 30 ADAC Cc1cnccc1N1CCN[C@H](C)C1 70046081 LUONNSFFFMTTEZ-SNVBAGLBSA-N 191.278 1.188 0 30 ADAC CCc1ccc(CN)cc1N 82631769 GPMKFLWXSPKQDQ-UHFFFAOYSA-N 150.225 1.290 0 30 ADAC Cc1cc(C2(C(=O)O)CC2)on1 82852487 IHAMPVALSBGFAB-UHFFFAOYSA-N 167.164 1.099 0 30 ADAC C[C@H]1C(=O)Nc2cccc3ncn1c23 95923817 VRQSPYXESBSCQW-LURJTMIESA-N 187.202 1.549 0 30 ADAC CC/C=C/C[C@H]1C(=O)CC(=O)C1=O 137876789 CCBOLCQGIIFGHM-SDLBARTOSA-N 180.203 1.070 0 30 ADAC O=C1[C@@H]2C=C[C@@H]2[C@H]2C[C@H]12 306352847 ADXLIAGMLNOWRF-WNJXEPBRSA-N 120.151 1.007 0 30 ADAC CCOC(=O)[C@@H]1CC[C@H](O)C[C@H]1C 306397802 ILXBUMBOKFXCKR-HRDYMLBCSA-N 186.251 1.347 0 30 ADAC CC1(C)CN[C@@H]1c1ccco1 306500462 YERKSMSQXWCIAA-MRVPVSSYSA-N 151.209 1.950 0 30 ADAC in-vitro NC(=S)c1coc(C2CC2)n1 669371518 CHWASAILSHOJNF-UHFFFAOYSA-N 168.221 1.186 0 30 ADAC Cc1ccc(N2C[C@@H]3C[C@H]2CN3)cc1 2387267 CWQAIKITMMBWQC-JQWIXIFHSA-N 188.274 1.546 0 30 ADAC CCC1(CC)CCO1 3641949 NVMOGAAWWSMHML-UHFFFAOYSA-N 114.188 1.966 0 30 ADAC in-vitro Cn1c(CO)cc2occc21 5177685 NFXLJAQPEZHXHV-UHFFFAOYSA-N 151.165 1.264 0 30 ADAC COC1(OC)C(C)(C)C(=O)C1(C)C 5705734 CUOHVNZQJMQWCB-UHFFFAOYSA-N 186.251 1.611 0 30 ADAC Cc1cc(O)c2c(c1)[C@H](O)CCC2=O 14708247 JOCZVRFSKAUXRP-MRVPVSSYSA-N 192.214 1.711 0 30 ADAC endogenous,in-man C=Cc1ccc(C=O)c(O)c1 39061751 BXYVBHVCQLBCID-UHFFFAOYSA-N 148.161 1.848 0 30 ADAC CCCCNc1cncc(C(=O)O)c1 39084051 HHYFOKGYGOGLCL-UHFFFAOYSA-N 194.234 1.992 0 30 ADAC O=C1C[C@H]2C=CCC[C@H]12 39239194 JKLZCTYQZFXPSW-RQJHMYQMSA-N 122.167 1.542 0 30 ADAC CCNC(=O)N1CCCCC1 39419019 YJYVXELRDSTYFG-UHFFFAOYSA-N 156.229 1.202 0 30 ADAC COc1cncnc1Br 40448788 BXXRXSZXDMUITK-UHFFFAOYSA-N 189.012 1.248 0 30 ADAC C=CC(=O)OCc1cccc(OC)c1 59439286 GRQCJLZJUDPOKY-UHFFFAOYSA-N 192.214 1.924 0 30 ADAC N[C@@H]1CCCN(C2CCCCC2)C1=O 70061722 USFPMJJSKRRNPR-SNVBAGLBSA-N 196.294 1.269 0 30 ADAC in-vitro CC[C@]1(C)OCC(C)(C)N1[O] 103610328 QMRWLYIBEMOECY-QMMMGPOBSA-N 158.221 1.569 0 30 ADAC CC(C)(C)[C@@H]1CC[C@@H](C(=O)O)CN1 107461161 PVJYUINQGVJHDK-SFYZADRCSA-N 185.267 1.485 0 30 ADAC Nc1nnc(Oc2ccncc2)s1 202600431 YJPKWUWFOVTCGW-UHFFFAOYSA-N 194.219 1.308 0 30 ADAC NC(=O)[C@@H]1C[C@H]2CCCC[C@H]21 256174314 XZJFFSKANAKVKD-BWZBUEFSSA-N 153.225 1.298 0 30 ADAC COC(=O)CC[C@H]1CCCCNC1 261008143 VLLNVZLHARKYMP-SECBINFHSA-N 185.267 1.329 0 30 ADAC FC(F)CNc1cccnc1 1161813499 JCRZUJFKLUOXSC-UHFFFAOYSA-N 158.151 1.759 0 30 ADAC CCOC(=O)Cc1cccn1C 1714698 OORBYQVSQSXKRG-UHFFFAOYSA-N 167.208 1.131 0 30 ADAC NCc1cnc(-c2ccccc2)nc1 36379897 VEYBWISUTPJSKE-UHFFFAOYSA-N 185.230 1.602 0 30 ADAC Cc1ccc(CN2CC[C@@H](O)C2)cc1 38538659 OTAGUVODSNQJHZ-GFCCVEGCSA-N 191.274 1.562 0 30 ADAC CC(C)CN1C[C@H](C)NC[C@@H]1C 39113781 QRUDEZKPVGCNGK-UWVGGRQHSA-N 170.300 1.325 0 30 ADAC CCC(=O)N(CC)c1cnoc1C 39126154 VVOSCLPPETYDIY-UHFFFAOYSA-N 182.223 1.746 0 30 ADAC NC[C@@H](O)c1ccc(Cl)c(F)c1 43388721 WDOYAQYYHFJEEL-MRVPVSSYSA-N 189.617 1.471 0 30 ADAC in-vitro N#C[C@@H]1C[C@H]2CCCC[C@H]2N1 59580836 KBEPDSPHSYTPPZ-HRDYMLBCSA-N 150.225 1.431 0 30 ADAC C1CNCCC2(C1)CCC2 82410392 VCSWIDPMTFSITK-UHFFFAOYSA-N 139.242 1.930 0 30 ADAC CN(C)CC[C@H](N)c1cccnc1 83964142 NWCMKNZDDIKUAI-JTQLQIEISA-N 179.267 1.033 0 30 ADAC Cc1cnc2c(c1)NC(=O)C[C@H](C)N2 86160816 XCJLRWAPEUWDTK-ZETCQYMHSA-N 191.234 1.533 0 30 ADAC CC[C@@H](CC(=O)O)C(F)F 258424057 CGUZWQJBNHWFKS-BYPYZUCNSA-N 152.140 1.752 0 30 ADAC O=C1OCCC1(Cl)Cl 5190644 IWXYAXGKGAHXPV-UHFFFAOYSA-N 154.980 1.107 0 30 ADAC CC1(C)OCCCS1 32183131 KJDYXCAEYJFVJZ-UHFFFAOYSA-N 132.228 1.876 0 30 ADAC CC1(C)CCNCC(C)(C)N1 71479854 RFHOUCSLTXCUGO-UHFFFAOYSA-N 156.273 1.127 0 30 ADAC NCc1cncc2c1CCC2 84308821 DGNRDFXAUKUIPX-UHFFFAOYSA-N 148.209 1.029 0 30 ADAC Cc1cncc(C(=O)O)c1Cl 88613844 VLTQRNNEGLICJH-UHFFFAOYSA-N 171.583 1.742 0 30 ADAC O=C(O)c1nc2cc(F)c(F)cc2o1 95642143 FFHIVPPXROZBHT-UHFFFAOYSA-N 199.112 1.804 0 30 ADAC CN1CCN([C@H]2CC[C@H]3C[C@H]32)CC1 199492433 QTMPYFNVVDRVAK-AXFHLTTASA-N 180.295 1.032 0 30 ADAC CN[C@@H](C)CC(F)F 221338181 IPTIEROLBCRMLJ-BYPYZUCNSA-N 123.146 1.250 0 30 ADAC C[C@H]1CNCCC(F)(F)C1 258570154 ROHAJEQQTGOKQN-ZCFIWIBFSA-N 149.184 1.641 0 30 ADAC COC(=O)[C@H]1CCCC[C@@H](OC)C1 261022650 HAUFPMNGCSIVQG-DTWKUNHWSA-N 186.251 1.755 0 30 ADAC CS(C)(=O)=Nc1ccncc1 306520369 KDVXEBNTZQWDPU-UHFFFAOYSA-N 170.237 1.441 0 30 ADAC C[C@@]1(CC(=O)O)C[C@@H]1F 328579618 RMDVXDZPYNTAPL-NJGYIYPDSA-N 132.134 1.209 0 30 ADAC CC(=O)O[C@@H]1C=CCC1 5166591 JMTLGVPTXJYPBX-SSDOTTSWSA-N 126.155 1.268 0 30 ADAC Cc1cnc([C@H](C)N)o1 11587086 BCZCRYDWZCGWIP-YFKPBYRVSA-N 126.159 1.003 0 30 ADAC in-vitro CC1=CCC[C@@H](C(=O)O)C1 39254937 QYBCIXZXNMUURP-SSDOTTSWSA-N 140.182 1.817 0 30 ADAC CC(C)(C)[C@@H]1CC(=O)CCO1 69850861 QXUVQKXIDSHNNN-QMMMGPOBSA-N 156.225 1.781 0 30 ADAC O=C1CCOC12CCCC2 84311002 GMKYURFSZJFGRM-UHFFFAOYSA-N 140.182 1.289 0 30 ADAC O[C@@H]1C[C@H]2C=C[C@H]1CC2 105281637 KEXYAVHJBNJUCG-BIIVOSGPSA-N 124.183 1.333 0 30 ADAC CC(C)(C)[C@H]1CC[C@@H](C(=O)O)CN1 107461163 PVJYUINQGVJHDK-HTQZYQBOSA-N 185.267 1.485 0 30 ADAC O=C(O)c1occc1F 108263630 MDBMVGOLZGLUOW-UHFFFAOYSA-N 130.074 1.117 0 30 ADAC O=C1CC(C2CCOCC2)C1 113809203 PCBRXEOVNDUSCL-UHFFFAOYSA-N 154.209 1.392 0 30 ADAC C[C@]1(O)CCCC[C@@H]1[C@@H]1CCCN1 238853351 JFUPEGCVMBPGCT-VWYCJHECSA-N 183.295 1.680 0 30 ADAC in-vitro COC(=O)C[C@@H]1C[C@@H](C(C)=O)C1(C)C 1626996 DVAHCHCZPNEYNF-IUCAKERBSA-N 198.262 1.801 0 30 ADAC C[C@H]1OC(=O)c2cccc(N)c21 5929783 OLARWMMQYDRQHZ-RXMQYKEDSA-N 163.176 1.500 0 30 ADAC C=CCOc1nnc(C)c(C)n1 33864761 SEIDDDUUNYDTQC-UHFFFAOYSA-N 165.196 1.053 0 30 ADAC O[C@H]1OCc2ccccc21 34566633 GPKWWXXWOOETJV-QMMMGPOBSA-N 136.150 1.208 0 30 ADAC CC1(C)CC=C[C@@H](O)C1 39252347 RFVWTEHVBODFMT-SSDOTTSWSA-N 126.199 1.724 0 30 ADAC CSCCCC(=O)N(C)C 71552682 MUPKNSKRCGDVFZ-UHFFFAOYSA-N 161.270 1.218 0 30 ADAC CCSCC[C@H](C)N 71790801 RGUYXDCADZIQEO-LURJTMIESA-N 133.260 1.477 0 30 ADAC in-vitro CONCC(C)(C)C 82835675 HJTWTJGICOYQJA-UHFFFAOYSA-N 117.192 1.184 0 30 ADAC in-vitro OCC[C@H]1CNc2ccccc2O1 140890140 GXQXVEVIMJXNLK-QMMMGPOBSA-N 179.219 1.242 0 30 ADAC COC(=O)/C=C\C(=O)OC(C)(C)C 149703657 LEKWCGTZPGQABT-WAYWQWQTSA-N 186.207 1.057 0 30 ADAC in-vitro N[C@@H]1C=C(F)CCC1 222595910 DSQHRIZEXILXJM-LURJTMIESA-N 115.151 1.351 0 30 ADAC CCOC(=O)c1cccc(NC)n1 299889309 HJCKTRJVEIAULQ-UHFFFAOYSA-N 180.207 1.300 0 30 ADAC CNC(=O)NC=Cc1ccco1 2265235841 YHTSWAZVMXIBQE-UHFFFAOYSA-N 166.180 1.179 0 30 ADAC NCC12CC(C1)[C@@H](c1ccccc1)O2 2265381516 VSRGGZNNMACCQK-MOENNCHZSA-N 189.258 1.865 0 30 ADAC COc1ccc2c(c1OC)CCNC2 5734003 KRSWPODJYNXIJP-UHFFFAOYSA-N 193.246 1.350 0 30 ADAC in-vitro COc1ccc([C@@H](O)C(C)=O)cc1 21996655 UVVXGUZSUNRWQG-JTQLQIEISA-N 180.203 1.318 0 30 ADAC CCCOC[C@H](C)C(C)=O 39069334 KZGQWMQHPSKEPO-ZETCQYMHSA-N 144.214 1.638 0 30 ADAC CC[C@H](C)CCN1CCNCC1 39115015 QYPRPORKFUOWIR-JTQLQIEISA-N 170.300 1.328 0 30 ADAC CC1=N[C@H](c2cccnc2)CN1 39133241 AIVNTPOJBXFBPV-VIFPVBQESA-N 161.208 1.144 0 30 ADAC Cc1cc2[nH]cc(N)c2cn1 44713120 MNTCBIKDERKVMW-UHFFFAOYSA-N 147.181 1.454 0 30 ADAC in-vitro COC(=O)[C@@H]1[C@H](C#CCl)C1(C)C 59707535 HWMVHEYJJUNKST-BQBZGAKWSA-N 186.638 1.631 0 30 ADAC O=C(O)c1ccn2ncccc12 82404942 ODMKEJGCBSYVBQ-UHFFFAOYSA-N 162.148 1.033 0 30 ADAC FC(F)(F)c1noc(Cl)n1 95774163 NHPLHLSRIOVVPM-UHFFFAOYSA-N 172.493 1.742 0 30 ADAC OC[C@H]1CCC[C@@H](F)C1 108280505 XGPBMLUFFUNKMS-NKWVEPMBSA-N 132.178 1.507 0 30 ADAC FC(F)(F)Cc1cn[nH]c1 231398163 PITODTLPDGPWRY-UHFFFAOYSA-N 150.103 1.515 0 30 ADAC COC(=O)c1cc2c(s1)CCC2=O 260947815 JYTUGUHSCSIZLP-UHFFFAOYSA-N 196.227 1.664 0 30 ADAC Oc1nc2c(nc1Cl)CCCC2 306150196 FDKXWLXJJYJGIB-UHFFFAOYSA-N 184.626 1.714 0 30 ADAC Nc1ncn(-c2ccc(F)c(F)c2)n1 307521752 ZRYOMWOBUALYGW-UHFFFAOYSA-N 196.160 1.128 0 30 ADAC O=C(O)[C@]12CSC[C@@H]1C2(F)F 2265384628 BVWILZWQUVZTMT-UCORVYFPSA-N 180.175 1.069 0 30 ADAC C=C=CCCC(=O)OC 15809774 CUEIYTRWDOPVOE-UHFFFAOYSA-N 126.155 1.281 0 30 ADAC N[C@H]1CCC[C@H](C2CC2)C1 18879137 HMQZOXXSWCKCAS-IUCAKERBSA-N 139.242 1.914 0 30 ADAC in-vitro Cc1cc(OC(=O)N(C)C)cc(C)n1 31623122 ZRGHQYBDXCTONF-UHFFFAOYSA-N 194.234 1.759 0 30 ADAC CC(=O)[C@@H]1CC[C@H](C)O1 39068354 LFPDZOOVHJRODT-FSPLSTOPSA-N 128.171 1.143 0 30 ADAC NCC[C@@H](C(=O)O)c1ccc(F)cc1 44544850 RWOXMKSQFNWKMT-SECBINFHSA-N 197.209 1.343 0 30 ADAC OCc1cnn(C2CCCCC2)c1 54724033 IBLLNQHWRBVLKD-UHFFFAOYSA-N 180.251 1.881 0 30 ADAC in-vitro C[C@H]1C[C@H]1c1nccc(N)n1 83810028 DBQVVIADKVPMEU-NTSWFWBYSA-N 149.197 1.182 0 30 ADAC in-vitro NC(=O)c1cncc(Cl)c1Cl 118192482 PKIYBGKVKDSMSC-UHFFFAOYSA-N 191.017 1.487 0 30 ADAC O=C(O)C1(C(F)(F)F)CC=CC1 199467973 TXUTULIFFMGNRX-UHFFFAOYSA-N 180.125 1.970 0 30 ADAC CCOC1CC2(C1)C[C@@H]2C(=O)O 233733788 JXHHGQSEZADPBM-KDIYEYIXSA-N 170.208 1.276 0 30 ADAC COCc1[nH]ncc1Br 257821273 FZBWYDIOSNKBGQ-UHFFFAOYSA-N 191.028 1.319 0 30 ADAC Cc1nc(Cl)nc2c1ncn2C 4243289 IMESDNKNMQDHLR-UHFFFAOYSA-N 182.614 1.325 0 30 ADAC CC(=O)c1cn2c(n1)SCC2 34515357 FWVPAEXGJNZJGF-UHFFFAOYSA-N 168.221 1.191 0 30 ADAC C[C@@H](O)[C@@H](N)c1ccccc1F 41168224 DWXYPVJJOLRWQJ-HZGVNTEJSA-N 169.199 1.206 0 30 ADAC Cn1cc(C[C@H]2CCCC2=O)cn1 50540481 CWVHSFMUOWVVRX-SECBINFHSA-N 178.235 1.332 0 30 ADAC Cc1cc(N)nn1[C@@H](C)C1CC1 54404752 SUBOZXJOQFRDNB-ZETCQYMHSA-N 165.240 1.745 0 30 ADAC in-vitro OCc1ccc(O[C@H]2CCOC2)cc1 69623372 QEEBBAQNFZWTCA-NSHDSACASA-N 194.230 1.347 0 30 ADAC CN[C@@H]1CCCc2cccnc21 83823413 ZXTRMHOUGKPHHM-SECBINFHSA-N 162.236 1.678 0 30 ADAC in-vitro CN1C[C@H]2C[C@H](C1)[C@@H]1CCCCN1C2 100221721 JHVZGAIDVLLSEV-UTUOFQBUSA-N 194.322 1.422 0 30 ADAC Cc1cc(Cl)cnn1 114620279 AJXZXNHHPNJZFO-UHFFFAOYSA-N 128.562 1.438 0 30 ADAC OC[C@H]1C[C@@H]2CCCC[C@H]2O1 140927069 QAKBGCPVNOIYAO-DJLDLDEBSA-N 156.225 1.326 0 30 ADAC C1N[C@H]2C[C@H]3C[C@H]1[C@H]2C3 307405262 DTURLBZWQNQFQH-OSMVPFSASA-N 123.199 1.004 0 30 ADAC COC1(c2ccccc2)CC(O)C1 2265385369 OLMYTVWWVKUSGD-UHFFFAOYSA-N 178.231 1.683 0 30 ADAC CC(=O)C[C@@H]1C[C@@H](C)CCO1 5752001 LBOQZBRHNXPXIY-CBAPKCEASA-N 156.225 1.781 0 30 ADAC C[C@@H](N)Cc1ccc(F)c(F)c1 19393344 GJEXOPSQWJWJRQ-ZCFIWIBFSA-N 171.190 1.855 0 30 ADAC NCCc1nsc2ccccc12 38673575 COWCCYRORCGHQJ-UHFFFAOYSA-N 178.260 1.798 0 30 ADAC CC1(C2(CN)CCCC2)OCCO1 39112064 GJPVRLSZCIDISK-UHFFFAOYSA-N 185.267 1.269 0 30 ADAC CSc1ccc(C(=O)[C@@H](C)N)cc1 39135088 ALJPNMZAEMRZMJ-SSDOTTSWSA-N 195.287 1.938 0 30 ADAC COC(=O)CC[C@@H]1CCCC[C@@H]1O 39220413 SKJIMYBTUMTICC-IUCAKERBSA-N 186.251 1.491 0 30 ADAC NCCc1coc2ccc(O)cc12 44857492 MCRMSTLTYUXOCV-UHFFFAOYSA-N 177.203 1.640 0 30 ADAC CC(C)[C@H](CN)C(=O)OC(C)(C)C 83593610 IEICEUUZDCPEOZ-QMMMGPOBSA-N 187.283 1.559 0 30 ADAC CCOC(=O)COC(F)(F)F 96308532 UVYNDOUWYIODCV-UHFFFAOYSA-N 172.102 1.086 0 30 ADAC c1cc([C@@H]2NCC23CCC3)ccn1 306149868 DNWMMAOYBPXTNT-JTQLQIEISA-N 174.247 1.896 0 30 ADAC in-vitro COC(=O)[C@H]1CCN1C1CCCC1 6379785 DZNOPQHVCIRBEM-SECBINFHSA-N 183.251 1.176 0 30 ADAC c1n[nH]cc1NC1CCCC1 35764053 POUUKMBAVCQZGG-UHFFFAOYSA-N 151.213 1.764 0 30 ADAC Cc1coc2nn(C)c(C)c12 38809987 NDMBLEYNXNKNSE-UHFFFAOYSA-N 150.181 1.783 0 30 ADAC C=C=CC[C@@H]1OC1(C)C 39131765 WPPDUWTZYNQWJB-ZETCQYMHSA-N 124.183 1.895 0 30 ADAC CCCC[C@@H](O)C1CCNCC1 41168489 GGGYQMSOYFIHLB-SNVBAGLBSA-N 171.284 1.537 0 30 ADAC Fc1ccc(C2CCNCC2)nc1 82396518 MCSRVNMGHZPKBW-UHFFFAOYSA-N 180.226 1.688 0 30 ADAC C[C@H](O)c1nc(C2CC2)no1 82430403 YRGJALLDFFTZIK-BYPYZUCNSA-N 154.169 1.000 0 30 ADAC in-vitro COCn1ccnc1Br 104397685 CENSQFWFMFEKCA-UHFFFAOYSA-N 191.028 1.250 0 30 ADAC COc1nc(SC)ncc1F 139572486 WRDPOOIPEXANGV-UHFFFAOYSA-N 174.200 1.346 0 30 ADAC NN1C(=O)CCC[C@@H]1c1ccccc1 145021839 PSBOMPLEAJZCJH-SNVBAGLBSA-N 190.246 1.614 0 30 ADAC O[C@@]12C[C@@H]1CN(Cc1ccccc1)C2 216333799 WAYNFUALTYDWRJ-VXGBXAGGSA-N 189.258 1.253 0 30 ADAC COc1cccn2nccc12 238379848 NJABSULZFKCKOK-UHFFFAOYSA-N 148.165 1.343 0 30 ADAC O=CO[C@@H]1CC[C@@H]2CCC[C@@H]21 238637785 LIERIUBKWIGWPD-XHNCKOQMSA-N 154.209 1.738 0 30 ADAC O=C1C[C@H](C(=O)c2cccs2)CO1 132627 IVAZAFMGQGWHJX-LURJTMIESA-N 196.227 1.494 0 30 ADAC CCNC(=S)OC(C)C 3875940 KIACEOHPIRTHMI-UHFFFAOYSA-N 147.243 1.306 0 30 ADAC Cc1cccc(C(=O)C=O)c1 8698433 DTLVGIKUJXGMCQ-UHFFFAOYSA-N 148.161 1.377 0 30 ADAC CC(=O)[C@@H]1CC[C@H]1CC(=O)O 39070197 NVMWBNQWXAOQQO-BQBZGAKWSA-N 156.181 1.076 0 30 ADAC CCC(CC)C[C@H](N)C(=O)O 44283613 FNTZSUXNNTXOEI-ZETCQYMHSA-N 159.229 1.225 0 30 ADAC N[C@@H]1CCC[C@H]2[C@@H]1C2(F)F 57218832 KMCWIAYQAMMYGR-JKUQZMGJSA-N 147.168 1.379 0 30 ADAC CCO[C@H]1CCC[C@H](O)C1 86603362 VMIHDEMXNIQISM-YUMQZZPRSA-N 144.214 1.326 0 30 ADAC COc1ccc(F)c2[nH]nc(N)c12 96028674 VVHDNIJNRVTTNO-UHFFFAOYSA-N 181.170 1.293 0 30 ADAC Cc1nn2c(c1Cl)NCCC2 107333146 CBVAMNBDQYAFTO-UHFFFAOYSA-N 171.631 1.661 0 30 ADAC Cc1cc(F)c([S@@](=O)O)cc1F 125992713 UVOKHXWNNIQCNQ-UHFFFAOYSA-N 192.186 1.854 0 30 ADAC CCCc1cc(CN)ccn1 238276181 RWJVMEOAOCXGDA-UHFFFAOYSA-N 150.225 1.493 0 30 ADAC NCc1[nH]ncc1C1CCC1 257845443 PWLWYZRAULGNLO-UHFFFAOYSA-N 151.213 1.136 0 30 ADAC CCOC(=O)c1ocnc1Cl 642881731 TZDKVMSXWZQLBF-UHFFFAOYSA-N 175.571 1.505 0 30 ADAC CCN(CC)c1cn[nH]c1 3628617 GDFXUNMNTXOVGI-UHFFFAOYSA-N 139.202 1.256 0 30 ADAC Cc1ccc2nccc(NN)c2c1 32099465 KRFGSMKAZRUGKP-UHFFFAOYSA-N 173.219 1.829 0 30 ADAC C[C@@]1(C(=O)O)CC=CC[C@H]1C(=O)O 33607547 IIOYAXLMGNWCQN-IMTBSYHQSA-N 184.191 1.128 0 30 ADAC COC(=O)C(C)(C)NCC(F)(F)F 37973349 GTTFZTIGJMHCRK-UHFFFAOYSA-N 199.172 1.090 0 30 ADAC in-vitro O=C(O)[C@@]1(O)CCCc2ccccc21 40733896 LXPBREXWDRGNSD-LLVKDONJSA-N 192.214 1.295 0 30 ADAC NC[C@@H]1CC12CCC2 82828825 AXGWNLXMFBOMDZ-LURJTMIESA-N 111.188 1.135 0 30 ADAC CC(=O)c1nc(C)ccc1N 95751779 JYKQUOQEPXXVAV-UHFFFAOYSA-N 150.181 1.175 0 30 ADAC COc1cc([C@H]2CCN2)ccc1F 95784165 GVFVZFJIWWPLET-SECBINFHSA-N 181.210 1.869 0 30 ADAC CC(C)N1[C@H]2CC[C@H](C2)[C@@H]1CO 95923583 BTVUSALZDDJPFW-UTLUCORTSA-N 169.268 1.240 0 30 ADAC O=[PH]1CCCC1 114797664 LHPAUSNAHIWPIC-UHFFFAOYSA-N 104.089 1.340 0 30 ADAC CCOCC(=O)Cc1ccccc1 1765545 OQQGRUILXQYLDD-UHFFFAOYSA-N 178.231 1.835 0 30 ADAC CC(=O)[C@H]1CCC=C(C)O1 5767025 QIYRGBNUCNZLNY-MRVPVSSYSA-N 140.182 1.658 0 30 ADAC CCCCO[C@@H](C)COC[C@@H](C)O 5821514 RUYKSFADZRVSQT-ZJUUUORDSA-N 190.283 1.589 0 30 ADAC c1ccc2c(c1)COCO2 5934832 TWSIYGATPWEKBK-UHFFFAOYSA-N 136.150 1.553 0 30 ADAC Cc1ccccc1N1CCNC[C@H]1C 16944913 BOGVRSLRVPJJQG-LLVKDONJSA-N 190.290 1.793 0 30 ADAC CC[C@H](C)C(N)=S 20217316 BHPAXKBSATVOQB-BYPYZUCNSA-N 117.217 1.319 0 30 ADAC in-vitro COCc1cc(N)cc2c1OCOC2 26516574 AOIXQYPAANBUFN-UHFFFAOYSA-N 195.218 1.282 0 30 ADAC CC(=O)[C@@H](F)c1ccccn1 39125398 RMGDBJDAYXVVAT-MRVPVSSYSA-N 153.156 1.681 0 30 ADAC O=C1COCC[C@@H]1Cc1ccccc1 76634345 NWLMOYWRBPUOKA-LLVKDONJSA-N 190.242 1.835 0 30 ADAC CCC1CC(O)C1 87440021 GMZYHUWOVZTDPC-UHFFFAOYSA-N 100.161 1.167 0 30 ADAC CN[C@H](C)CCC(=O)c1cccnc1 105434105 LIRHFAXVOXQQEB-SECBINFHSA-N 192.262 1.652 0 30 ADAC C[C@@H]1CC(F)(F)CN1 107263014 VDZUDLHASRHRET-SCSAIBSYSA-N 121.130 1.004 0 30 ADAC C1CC[C@@H](C2CCNCC2)OC1 108288279 OLRZVFFCBMLQQX-JTQLQIEISA-N 169.268 1.555 0 30 ADAC Clc1cnc2cnccn12 126546934 NLCZMMKTARJHDH-UHFFFAOYSA-N 153.572 1.383 0 30 ADAC in-vitro CCC[C@H](C(C)=O)[C@@H](O)CC 139138479 NVGTWDAPVVDCRI-BDAKNGLRSA-N 158.241 1.763 0 30 ADAC C[C@@]1(C(F)F)CO1 616582194 IAYYNPIDPKSVPX-BYPYZUCNSA-N 108.087 1.040 0 30 ADAC Cc1nc(Cl)c2nccnc2n1 26466214 MEKGBHKTGXZUIR-UHFFFAOYSA-N 180.598 1.382 0 30 ADAC COC(=O)N(C)c1cccc(OC)c1 39090508 FDTLAEXBUVGYAA-UHFFFAOYSA-N 195.218 1.898 0 30 ADAC CC(C)CN1C[C@@H](C)NC[C@@H]1C 39113779 QRUDEZKPVGCNGK-ZJUUUORDSA-N 170.300 1.325 0 30 ADAC N=C(N)CCCCc1c[nH]cn1 39133144 OXAOHPQBCVYLMS-UHFFFAOYSA-N 166.228 1.058 0 30 ADAC C1CC[C@@H]2OCNC[C@@H]2C1 39258458 FUZGOPSYMYKTHO-YUMQZZPRSA-N 141.214 1.123 0 30 ADAC Cn1nccc1[C@H]1CC[C@H](N)C1 70636588 LQUZSGGAGZQYAP-YUMQZZPRSA-N 165.240 1.015 0 30 ADAC COCc1c(N)cccc1F 70962089 UYFPWTYFSMCWIP-UHFFFAOYSA-N 155.172 1.554 0 30 ADAC CC[C@](C)(CC(=O)O)C(=O)OC 75564310 VMGDCNRPLRPMQT-MRVPVSSYSA-N 174.196 1.050 0 30 ADAC CCOC(=O)c1nc([C@@H]2C[C@H]2C)no1 83805859 BHHUSDMKIWYJKU-PHDIDXHHSA-N 196.206 1.370 0 30 ADAC CC1(C)C[C@H](CCO)CCO1 118281324 FXLLSPORYNKBOX-MRVPVSSYSA-N 158.241 1.574 0 30 ADAC COc1cccc2c1NC(=O)CN2 129723171 DWUQFCQWKGCIAG-UHFFFAOYSA-N 178.191 1.059 0 30 ADAC O=C1CCC(CF)CC1 140119492 MUSLWQBJCJUEFE-UHFFFAOYSA-N 130.162 1.715 0 30 ADAC COC(=O)[C@@H]1CC[C@@H]2NCCC[C@@H]2C1 196175313 SJXGOEDSSXHJMU-BBBLOLIVSA-N 197.278 1.328 0 30 ADAC COC(=O)CCCc1nccs1 238853321 JAOMTJHEOWPNLM-UHFFFAOYSA-N 185.248 1.639 0 30 ADAC in-vitro O=C(O)C1([C@H]2CCCO2)CCCC1 606259324 HHXACHOXOKNHNE-MRVPVSSYSA-N 184.235 1.810 0 30 ADAC CN(C)CCc1cccc(N)c1 20191983 UBLWMJYFIKZUAC-UHFFFAOYSA-N 164.252 1.373 0 30 ADAC CC(=O)[C@]1(C)C=CCC1 32225774 DIZVAYGKXSYCSO-MRVPVSSYSA-N 124.183 1.932 0 30 ADAC CC(C)OC(=O)c1cnccn1 33610806 UQIVGDUWRUPYRU-UHFFFAOYSA-N 166.180 1.042 0 30 ADAC CCC[C@@H](C)N(C)CCC(=O)OC 35247939 OFGLEEDDLJQSAU-SECBINFHSA-N 187.283 1.670 0 30 ADAC CC(C)[C@H]1C[C@@H](O)CCS1 39103740 AMZVUFNPQOSRKM-JGVFFNPUSA-N 160.282 1.899 0 30 ADAC C1=CSC=CO1 39249575 CPRVXMQHLPTWLY-UHFFFAOYSA-N 100.142 1.692 0 30 ADAC COc1ccnc(C2(CN)CCC2)c1 75086713 FMPLZAPXCRQVHN-UHFFFAOYSA-N 192.262 1.471 0 30 ADAC Cc1ccc2c(c1)C(=O)C(=O)O2 79273840 MLICVJMDYHGISD-UHFFFAOYSA-N 162.144 1.097 0 30 ADAC c1ncc(C2CC2)o1 81131839 MDZXBEAWTHINOE-UHFFFAOYSA-N 109.128 1.552 0 30 ADAC Oc1cnc(F)cc1Cl 95761967 RPUUREIWUNWQQC-UHFFFAOYSA-N 147.536 1.580 0 30 ADAC in-vitro CC[C@H](N)c1cccc(OC)n1 104669405 RUCLVZZNRUKYFG-ZETCQYMHSA-N 166.224 1.500 0 30 ADAC CC(C)(C)C(=O)OCC(F)F 115692534 FAIDIFXIXRFQSQ-UHFFFAOYSA-N 166.167 1.841 0 30 ADAC Cc1oncc1[C@H](C)O 238444635 QHSPNNPWVCTCSL-BYPYZUCNSA-N 127.143 1.036 0 30 ADAC in-vitro CN1CCN2c3ccccc3C[C@H]2C1 250378440 LFMNALLKLYBBIN-NSHDSACASA-N 188.274 1.363 0 30 ADAC O=c1ccc(-c2ccccc2)no1 135051 VULXWLLRIBKYHZ-UHFFFAOYSA-N 173.171 1.702 0 30 ADAC C[C@@H]1CN[C@@H](c2ccncc2)C1 6571206 RYPDHVSZAVJLCT-WCBMZHEXSA-N 162.236 1.752 0 30 ADAC Cc1cccn2cncc12 38915862 XECMLOGMXSDOCR-UHFFFAOYSA-N 132.166 1.643 0 30 ADAC FC(F)n1ccnc1 39434819 QQJXCDUJHKLIBD-UHFFFAOYSA-N 118.086 1.278 0 30 ADAC Cc1cnn([C@@H](C)[C@H](C)N)c1 41053928 FWIFESFSKDUADK-YUMQZZPRSA-N 153.229 1.100 0 30 ADAC O=C1CC[C@@H]2CCCN[C@H]2C1 59563189 LGGHILDVIWBNJZ-CBAPKCEASA-N 153.225 1.108 0 30 ADAC CC(C)(C(=O)O)c1cnsc1 74310479 CHXTVGNHPARVNU-UHFFFAOYSA-N 171.221 1.505 0 30 ADAC c1cncc(N2C[C@@H]3CC[C@H]2CN3)c1 95922836 IKJZJZXKGKENDY-ONGXEEELSA-N 189.262 1.022 0 30 ADAC CN1Cc2ccc3nc[nH]c3c2C1 95924379 DWWZDSYHAURKEW-UHFFFAOYSA-N 173.219 1.508 0 30 ADAC CC(N)(C1CC1)C1CC1 104657725 OCGZTQGVLRKIEZ-UHFFFAOYSA-N 125.215 1.524 0 30 ADAC COC(=O)C1(C2CCNCC2)CCC1 107365810 OQPFMMHNXGNIDR-UHFFFAOYSA-N 197.278 1.329 0 30 ADAC O=C(O)c1csc(-c2cn[nH]c2)c1 114882952 OIDIBOYMWXTAOH-UHFFFAOYSA-N 194.215 1.836 0 30 ADAC O=C(O)[C@H]1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12 250519422 KMROWUMWXXGKAD-JWHZVDOJSA-N 150.177 1.139 0 30 ADAC C[C@]1(C(F)(F)F)CNC(=O)C1 258490338 JZRBCVUMNBFMJC-RXMQYKEDSA-N 167.130 1.075 0 30 ADAC CO[C@@H]1CC[C@@H](O)[C@H](C(C)C)C1 306438198 LQMVQZMIRUEFIM-KXUCPTDWSA-N 172.268 1.818 0 30 ADAC C[C@@H]1[C@@H](N)CCN1Cc1ccccc1 22063340 SFEGZLNDKUGHQJ-PWSUYJOCSA-N 190.290 1.608 0 30 ADAC in-vitro CC(=O)NCC=C(C)C 32218139 HMFQZRAOCARFRS-UHFFFAOYSA-N 127.187 1.089 0 30 ADAC c1ccc(-c2cnn3cnnc3n2)cc1 33866985 WEOOKQIZNCGFEI-UHFFFAOYSA-N 197.201 1.186 0 30 ADAC C#CCC[C@H]1CCCCO1 34165258 KCGHAXIESNPEAP-VIFPVBQESA-N 138.210 1.969 0 30 ADAC OC/C=C\c1ccncc1 39050971 IVUSHUQYGDYSIQ-UPHRSURJSA-N 135.166 1.087 0 30 ADAC C[C@@H]1NCCN2Cc3ccccc3[C@@H]12 39115365 MDAMQQBXDLUPFQ-JOYOIKCWSA-N 188.274 1.535 0 30 ADAC COC(=O)c1cc(C)cnc1C 39213275 GUQFVDKBVSOKAE-UHFFFAOYSA-N 165.192 1.485 0 30 ADAC CCOC(=O)CCC(C)(C)O 39245043 YYGFWCAEOXNPHC-UHFFFAOYSA-N 160.213 1.101 0 30 ADAC Cn1cnc2nccc(Cl)c21 39285047 MCOLKVLGCQWNBL-UHFFFAOYSA-N 167.599 1.622 0 30 ADAC COC(=O)c1ccc(C2(O)CC2)cc1 60293759 JTIYZNGZFSYPCP-UHFFFAOYSA-N 192.214 1.455 0 30 ADAC CC(C)[C@H]1OCC[C@@H]1C(=O)O 85137513 UPQVLGYJZWGVBV-NKWVEPMBSA-N 158.197 1.132 0 30 ADAC in-vitro Cc1ccc(Cl)c(C=O)n1 95761400 WIIVFNPYTNAFBN-UHFFFAOYSA-N 155.584 1.856 0 30 ADAC NC[C@H]1CC[C@@](O)(C(F)(F)F)C1 107460248 CABSTXAWASUBNA-WDSKDSINSA-N 183.173 1.039 0 30 ADAC Cc1c(N)cnc(Cl)c1C(=O)O 108267582 MNQHRGZNNLUGLF-UHFFFAOYSA-N 186.598 1.324 0 30 ADAC O=C1CCCc2ncc(O)cc21 238691977 VJKWDFYLRRFKKJ-UHFFFAOYSA-N 163.176 1.306 0 30 ADAC N[C@H]1[C@@H](c2ccccc2)C1(F)F 257952224 FXVGAMZVVQSLJE-SFYZADRCSA-N 169.174 1.746 0 30 ADAC CC1(C)[C@H](C(=O)O)CC12CC(=O)C2 2265383603 DMMQSGDSBDKZBN-ZETCQYMHSA-N 182.219 1.466 0 30 ADAC C1CCC2(CC1)CN2 1728235 CBLWNEBYJOYFFX-UHFFFAOYSA-N 111.188 1.293 0 30 ADAC CNc1cc(NC(C)=O)ccc1OC 5137988 KHWKGYUMZHRENM-UHFFFAOYSA-N 194.234 1.695 0 30 ADAC CSC(=N)N1CCCC1 6590262 VSUWBNNRTHPWKZ-UHFFFAOYSA-N 144.243 1.380 0 30 ADAC N[C@@H](C1CCC1)C1CC1 78677673 CGIIRLWKPRAVDV-QMMMGPOBSA-N 125.215 1.524 0 30 ADAC CCc1nc(C(=O)OC)c(N)s1 84449894 KQULJGYJZORXNM-UHFFFAOYSA-N 186.236 1.074 0 30 ADAC CCC1(CO)CC1 85037357 NUTBYHRPIPXDAH-UHFFFAOYSA-N 100.161 1.169 0 30 ADAC in-vitro Fc1ccc([C@]2(F)CCNC2)cc1 107129189 XHCDLDRGPAGECC-JTQLQIEISA-N 183.201 1.984 0 30 ADAC in-vitro C1[C@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2C[C@@H](O4)[C@H]3[C@H]12 239284862 CFOAUYKRGYUXNC-SJXPRXMESA-N 162.232 1.676 0 30 ADAC Nc1sc2cnccc2c1C(=O)O 307005627 KLIKPLZYPYZGIY-UHFFFAOYSA-N 194.215 1.577 0 30 ADAC NC1(C(=O)O)[C@H]2CCC[C@@H]1CCC2 2265360000 FHJXLSAWYORMMX-JWHQNHQBSA-N 183.251 1.369 0 30 ADAC Clc1ncc2cnccn12 1631412 YRDHLTCZKBTEHA-UHFFFAOYSA-N 153.572 1.383 0 30 ADAC C1=NC2=CC=C3C=C3N2C1 39077822 FGIHZSRYUZPPCX-UHFFFAOYSA-N 130.150 1.052 0 30 ADAC Cc1ccc2c(n1)N[C@@H](C)C(=O)N2 39114042 SNEUWCOJEUGPFV-LURJTMIESA-N 177.207 1.143 0 30 ADAC CC(C)c1nc2c(n1C)CCNC2 68587490 GIESVPZIZYUYFU-UHFFFAOYSA-N 179.267 1.189 0 30 ADAC in-vitro CCCOC1CC(=O)C1 85505749 JMIQNNOYCJIKOD-UHFFFAOYSA-N 128.171 1.145 0 30 ADAC C[C@@H]1OCC[C@@H]1NCc1ccccc1 96033498 WYYROTROHMUABP-JQWIXIFHSA-N 191.274 1.954 0 30 ADAC COc1cccc([C@@H](N)C(C)C)n1 104669409 HNLVCMISMOJDQK-JTQLQIEISA-N 180.251 1.746 0 30 ADAC C[C@H]1NCCC1(F)F 107263071 NTDVJVAMRAIVTF-SCSAIBSYSA-N 121.130 1.004 0 30 ADAC COC(=O)C[C@@H]1CCC[C@@H](N)C1 108367950 ZBULWEPSBNFXMB-HTQZYQBOSA-N 171.240 1.067 0 30 ADAC COC(=S)C1CCOCC1 958719508 HSRYVVYWEASVIY-UHFFFAOYSA-N 160.238 1.387 0 30 ADAC COc1ccc([C@@H](C)CN)cc1OC 6020730 RRARQHPQZWUMFW-QMMMGPOBSA-N 195.262 1.766 0 30 ADAC in-vitro Cc1nc(CCC(=O)O)oc1C 19726771 PBXLBXUVCNXYHX-UHFFFAOYSA-N 169.180 1.309 0 30 ADAC C[C@H](N)[C@H](O)c1cccc(Cl)c1 20216857 OYGPLKFNQHPTBG-RCOVLWMOSA-N 185.654 1.721 0 30 ADAC in-vitro CN1CCC[C@@H]1CCC1OCCCO1 35274728 NFOXOOFAVLABDA-SNVBAGLBSA-N 199.294 1.624 0 30 ADAC CC(C)OC(=O)N1CCC(=O)CC1 39128487 PQBPTUPEFJIEPC-UHFFFAOYSA-N 185.223 1.196 0 30 ADAC OCc1cncc(-c2ccccc2)n1 39401177 ZGPMDMMMLOHXQB-UHFFFAOYSA-N 186.214 1.636 0 30 ADAC C1=CNC=CC1 100123733 YNGDWRXWKFWCJY-UHFFFAOYSA-N 81.118 1.007 0 30 ADAC c1ccnccccnc1 100141449 VVCZBEXRYPRWKT-UHFFFAOYSA-N 132.166 1.601 0 30 ADAC Fc1ccc([C@@]2(F)CCNC2)cc1 107129192 XHCDLDRGPAGECC-SNVBAGLBSA-N 183.201 1.984 0 30 ADAC in-vitro O=C(O)C[C@@H]1COCc2ccccc21 144125565 FOJUYVPUKKRARB-SECBINFHSA-N 192.214 1.775 0 30 ADAC CCOC(=O)c1c[nH]nc1OC(C)C 146958592 IMGDBIMVFOWKGU-UHFFFAOYSA-N 198.222 1.374 0 30 ADAC O=C(O)C[C@@H]1CCCCCO1 238627499 YPVSNSDNEZOPNV-ZETCQYMHSA-N 158.197 1.420 0 30 ADAC O=C(O)[C@]1(Cl)CC12CCC2 238676506 NQNOTVGMTLCPBT-SSDOTTSWSA-N 160.600 1.623 0 30 ADAC C[C@H]1C[C@H](C)CC2(C1)OC(N)=NC2=O 3617429 OCLPDFZMHGEFPC-BQBZGAKWSA-N 196.250 1.053 0 30 ADAC c1ccc([C@@H]2CCNCO2)cc1 5934265 NXRSRCLQERAMPF-JTQLQIEISA-N 163.220 1.695 0 30 ADAC NC1C[C@@H]2CC[C@H](C1)N2C1CC1 38343301 AVEFUDNRJSXHMV-RSMPGPOFSA-N 166.268 1.103 0 30 ADAC in-vitro Cn1cnc2cc(CN)ccc21 39081491 DWRIYGGJCVRRHI-UHFFFAOYSA-N 161.208 1.032 0 30 ADAC C[C@H]1CN(c2ccccc2N)CCN1 39115483 DEFBBVSVIMXNCP-VIFPVBQESA-N 191.278 1.067 0 30 ADAC NC[C@@H](C(=O)O)c1cccc(Cl)c1 44196017 VXNQOXWAVVSLBR-MRVPVSSYSA-N 199.637 1.467 0 30 ADAC CC(C)(N)CCN1CCCCCC1 74282332 JKVMGGHPNDBTGP-UHFFFAOYSA-N 184.327 1.990 0 30 ADAC in-vitro C[C@@H]1NC(c2ccc(Cl)cc2)=NO1 88190022 LKXDWVWBUCSRCS-ZCFIWIBFSA-N 196.637 1.967 0 30 ADAC CCC[C@@H](OC)[C@@H](COC)OC 96327964 CYRZKNXBEJFRKM-RKDXNWHRSA-N 176.256 1.463 0 30 ADAC N[C@H]1CCOCC12CCCC2 107399061 ZTNISPQVLTTZSF-QMMMGPOBSA-N 155.241 1.294 0 30 ADAC C[S@@](=O)Cc1ccc(F)cc1 114567735 VMGKMRZXSXLAOV-NSHDSACASA-N 172.224 1.704 0 30 ADAC OCC(F)(F)C1CC1 211614731 CPAJFNZKIQBSPR-UHFFFAOYSA-N 122.114 1.024 0 30 ADAC OCC1(CF)CCC1 213536243 XPSSLCKRFDOFFL-UHFFFAOYSA-N 118.151 1.119 0 30 ADAC Cn1cc2cnc(Cl)nc2n1 299889982 RWQMQYHYEIKJEI-UHFFFAOYSA-N 168.587 1.017 0 30 ADAC COC(=O)[C@@]1(C)CC=CCC1 6067284 GLCJULYDLTXOEN-VIFPVBQESA-N 154.209 1.906 0 30 ADAC CC(=O)c1ccc(O)c(C=O)c1 13306315 JBZKDSMJNITUIW-UHFFFAOYSA-N 164.160 1.407 0 30 ADAC C[C@@H](CC(=O)O)Nc1ccccc1 13347120 FXGNIWAMJJDYMZ-QMMMGPOBSA-N 179.219 1.962 0 30 ADAC NC/C(=C\F)c1ccccc1 13534916 BVQOKAMNLHBPMH-RMKNXTFCSA-N 151.184 1.956 0 30 ADAC CC(C)n1nnc2cc(C=O)ccc21 77019043 DFEWCUGAJHKOAS-UHFFFAOYSA-N 189.218 1.825 0 30 ADAC NC(=O)Cc1ccc2cccnc2c1 82777589 NGVBCFOLNQHXSO-UHFFFAOYSA-N 186.214 1.263 0 30 ADAC CC(C)[C@@H](N)C(F)F 87687362 DVZXECSZXQCXPG-SCSAIBSYSA-N 123.146 1.235 0 30 ADAC Cc1csc2c1CCNCC2 90399913 CJPHGEUQJLYFHT-UHFFFAOYSA-N 167.277 1.745 0 30 ADAC COc1cc2c(cn1)NCCC2 95642667 UOYIHMQVGVSGHE-UHFFFAOYSA-N 164.208 1.448 0 30 ADAC FC(F)CNC[C@H]1CCC=CO1 95883671 MFTQTZREHFMMFE-SSDOTTSWSA-N 177.194 1.534 0 30 ADAC in-vitro C[C@H]1OCC[C@@H]1NCc1ccccc1 96033497 WYYROTROHMUABP-PWSUYJOCSA-N 191.274 1.954 0 30 ADAC O=C1CCC[C@H](O)c2ncccc21 114667259 ZZNXHQSAOHUNDA-VIFPVBQESA-N 177.203 1.482 0 30 ADAC in-vitro CO[C@H](CO)CC(C)(C)C 200796929 RCGQHCMTOOPEDX-ZETCQYMHSA-N 146.230 1.430 0 30 ADAC Nc1cccc2c1[C@@H](N)CC2 238631889 ZCCLIXKLPCQJRM-QMMMGPOBSA-N 148.209 1.215 0 30 ADAC CNCc1cccc(NC(C)=O)c1 36282649 RLAGGQJBJWMNPZ-UHFFFAOYSA-N 178.235 1.364 0 30 ADAC CC(C)[C@H]1[C@@H](N)[C@H](C)[C@@H](C)[C@@H](N)[C@H]1C 38635758 HBMMSKPAUGPKSV-RFHDDPBLSA-N 198.354 1.835 0 30 ADAC CC(C)[C@H](CCCN)[C@H](C)N 39135565 GRGWIWJTYBPVSJ-IUCAKERBSA-N 158.289 1.345 0 30 ADAC CSC[C@@H](N)C(C)(C)C 40543543 JGXOHEGUVXGCQR-ZCFIWIBFSA-N 147.287 1.723 0 30 ADAC Fc1ccc(F)c(COC2CNC2)c1 62809976 ANFARRUZPCTNFG-UHFFFAOYSA-N 199.200 1.453 0 30 ADAC CC(=O)Cc1cnc2ccccn12 79065244 GBILCNWEPWIBCH-UHFFFAOYSA-N 174.203 1.466 0 30 ADAC COC(=O)CC(=O)c1cccc(C)n1 83278652 CHVKAWYVHSIQMT-UHFFFAOYSA-N 193.202 1.136 0 30 ADAC NCc1cc(C(=O)O)sc1Cl 108372783 VBTHQPKRYUYFQZ-UHFFFAOYSA-N 191.639 1.558 0 30 ADAC [CH2]CN(CC)CC 112977393 MZVQCMJNVPIDEA-UHFFFAOYSA-N 100.185 1.162 0 30 ADAC Cc1cccc(CO[C@@H](C)C(=O)O)c1 135223120 MDAISAARVZQEHI-VIFPVBQESA-N 194.230 1.985 0 30 ADAC in-vitro CSC1=NC(C)(C)CO1 141893833 LVALDEUROYPVJM-UHFFFAOYSA-N 145.227 1.514 0 30 ADAC O=C(O)[C@@H]1C[C@@H]1[C@@H]1CCCOC1 224148159 SCAXFFBNBOWPRM-BWZBUEFSSA-N 170.208 1.134 0 30 ADAC C[C@H]1CC[C@H]([C@@H]2C[C@H](C)CCN2)O1 238850661 CKEHXIUOLOMRFM-VPOLOUISSA-N 183.295 1.942 0 30 ADAC NC[C@@H]1CCCC2(CCOCC2)O1 306480792 NPJNIFUEFZBEFZ-VIFPVBQESA-N 185.267 1.063 0 30 ADAC NCC1C2(CC2)C12CC2 616575300 YSEBKCHFGNUDBY-UHFFFAOYSA-N 123.199 1.135 0 30 ADAC C[C@H]1O[C@H](O)c2ccccc21 39059170 GVZFPWCBUWAGHL-MUWHJKNJSA-N 150.177 1.769 0 30 ADAC Sc1cccc2nccnc12 39121571 ADSNLQNMRSYBKC-UHFFFAOYSA-N 162.217 1.919 0 30 ADAC CCOC(=O)[C@@H](N)C[C@H](C)CC 44339640 ZDMCCLGPULNTFI-SFYZADRCSA-N 173.256 1.313 0 30 ADAC CC(=O)Nc1c(C)[nH]c(C=O)c1C 45814729 YJAAYFFHAPTVOC-UHFFFAOYSA-N 180.207 1.402 0 30 ADAC C[C@@H](CC1CCOCC1)C(=O)O 52174622 CEOUEPSWAGACTL-ZETCQYMHSA-N 172.224 1.524 0 30 ADAC O=C(O)c1cc2ncccc2cn1 59791761 NKCCJTBLMPMLMR-UHFFFAOYSA-N 174.159 1.328 0 30 ADAC COC(OC)c1ccc(C(=O)O)o1 95829712 RFTSFOBTGFIXPV-UHFFFAOYSA-N 186.163 1.269 0 30 ADAC C1=CC2=C3CC4=C([C@H]2N=C1)[C@@H]34 96341687 OCKIMODCXQMMBG-WPRPVWTQSA-N 141.173 1.636 0 30 ADAC NC1=C(c2ccccc2)[C]=CC[C@H]1N 100064764 KLYZMLCTCNIFEZ-LLVKDONJSA-N 185.250 1.447 0 30 ADAC NCC[C@@H]1C[C@H]1C1CC1 107155911 FKSISQPOTSBSPD-SFYZADRCSA-N 125.215 1.381 0 30 ADAC CC(C)[C@@H](O)CC(C)(C)O 117535032 JANSZBDMCKVQEK-ZETCQYMHSA-N 146.230 1.164 0 30 ADAC C[C@H]1CC(=O)CCC12OCCO2 138429086 VITLWQPPBFSFTR-ZETCQYMHSA-N 170.208 1.119 0 30 ADAC CCN=[S@@](C)(=O)c1ccc(N)cc1 141778912 NXLWXTNEFCGRHZ-ZDUSSCGKSA-N 198.291 1.745 0 30 ADAC C[C@H]1C(=O)C[C@H]1NC(=O)OC(C)(C)C 214177973 SYQFUQUFNMJAJE-RNFRBKRXSA-N 199.250 1.489 0 30 ADAC COC(=O)[C@@H](c1ccn(C)n1)C(C)C 231978758 HPDLNVBOUQSEQT-SECBINFHSA-N 196.250 1.333 0 30 ADAC C=Cc1ccc([C@H](N)CO)cc1 238567742 LDOMNNDGSDFWMT-SNVBAGLBSA-N 163.220 1.322 0 30 ADAC CN(C)c1cncc(S)c1 306717120 HJILDAZPWWQFPH-UHFFFAOYSA-N 154.238 1.436 0 30 ADAC C[S@@](=N)(=O)c1ncccc1Cl 695050629 WRAORNISKIMEGI-LLVKDONJSA-N 190.655 1.770 0 30 ADAC COC(=O)[C@@H]1C[C@H](C(=O)O)C12CCC2 2265385207 QDUZRHHNJDGBSA-RQJHMYQMSA-N 198.218 1.050 0 30 ADAC O=C1CC2(CCCC2)CO1 5188929 ALILMFKQNWAAOK-UHFFFAOYSA-N 140.182 1.494 0 30 ADAC COC(=O)[C@]1(C)CC=CCC1 6032062 GLCJULYDLTXOEN-SECBINFHSA-N 154.209 1.906 0 30 ADAC Cc1cc(C)cc(C(=N)NO)c1 16082789 PSUKHKHDOMPZRE-UHFFFAOYSA-N 164.208 1.608 0 30 ADAC CC(C)C[C@H](C)OS(=O)(=O)O 38637339 IYXJPNSYNXGMKM-LURJTMIESA-N 182.241 1.240 0 30 ADAC O=C(O)c1cc2occc2cn1 39058342 KEMHDISEJAEDNP-UHFFFAOYSA-N 163.132 1.526 0 30 ADAC CC(C)[C@H]1CCSC(N)=N1 39103545 XTGVODBDCDYTNY-ZCFIWIBFSA-N 158.270 1.463 0 30 ADAC Cc1ccc2c(c1)CCO2 81914591 OLHBKXYPKCHVNW-UHFFFAOYSA-N 134.178 1.930 0 30 ADAC CN1CCC[C@@H](CCCN)CC1 82855265 AHRNBYWAKSGQMG-SNVBAGLBSA-N 170.300 1.457 0 30 ADAC CONC[C@@H]1COc2ccccc21 86106753 GLHTZVRYKVSLEF-MRVPVSSYSA-N 179.219 1.314 0 30 ADAC [C-]#[N+]c1cccc(NC=O)c1 95697979 MZYAISYVRUNVOL-UHFFFAOYSA-N 146.149 1.806 0 30 ADAC CC/C=C/OC(C)=O 112971473 NLAMRLZPVVKXTK-SNAWJCMRSA-N 114.144 1.473 0 30 ADAC c1nc(C2CNC2)ncc1C1CC1 116975899 MMJBMCLTMMPAFS-UHFFFAOYSA-N 175.235 1.041 0 30 ADAC COC(=O)c1ccnn1C1CCC1 261084840 VSCVSJBJYJNTTL-UHFFFAOYSA-N 180.207 1.395 0 30 ADAC CC(=O)[C@H]1C[C@H](C)N[C@H](C)C1 307274367 NBLORTPTPCLKFA-SRSLHRDFSA-N 155.241 1.352 0 30 ADAC CSc1nc(-c2ccco2)n[nH]1 115211 DFCLHPKPQFLWCA-UHFFFAOYSA-N 181.220 1.787 0 30 ADAC CC(=O)C[C@H]1CCCN1C 967784 ADKXZIOQKHHDNQ-MRVPVSSYSA-N 141.214 1.060 0 30 ADAC biogenic,in-vitro CCCO[C@@H](C)OCC 5648063 XKPTXCDASJWOLK-ZETCQYMHSA-N 132.203 1.796 0 30 ADAC Cc1c[nH]c(=S)nc1N 18041793 AMWMJLDWNRVVIC-UHFFFAOYSA-N 141.199 1.030 0 30 ADAC O=C(O)[C@H](F)C(=O)c1ccccc1 34108107 CIZVWOMOQNDAHH-SSDOTTSWSA-N 182.150 1.292 0 30 ADAC CC[C@H]1OC(=O)N[C@H]1C(C)C 39103512 YLSLYJVXEFAHBV-RQJHMYQMSA-N 157.213 1.529 0 30 ADAC CCN(C)COc1ccc(OC)nc1 39122116 ZTTPPOOHZMYLIN-UHFFFAOYSA-N 196.250 1.378 0 30 ADAC CCOC(=O)c1cc(N)ccc1N 41046294 ALVIPGWBQWVQQB-UHFFFAOYSA-N 180.207 1.028 0 30 ADAC COc1cccc(-c2c[nH]c(=O)[nH]2)c1 42750034 FOFBNMBWRVMILK-UHFFFAOYSA-N 190.202 1.379 0 30 ADAC Nc1cccc([C@H]2CCNC2)c1 44135463 NCCAHXJXZSQBBE-VIFPVBQESA-N 162.236 1.346 0 30 ADAC CC(C)C[C@@H](O)[C@H](C)C(=O)O 52259263 PCXUDLCCHUMCBM-NKWVEPMBSA-N 160.213 1.114 0 30 ADAC CC1(C)CN(c2ccccc2)CCN1 58438012 AIKJILFWDCMKNM-UHFFFAOYSA-N 190.290 1.875 0 30 ADAC O=CNCc1cccc(Cl)c1 83145825 GVGDLAXGYPLGDI-UHFFFAOYSA-N 169.611 1.586 0 30 ADAC COc1cc(O)ccc1/C=C\[N+](=O)[O-] 83319663 CMUSKJNKYFRPKR-PLNGDYQASA-N 195.174 1.648 0 30 ADAC O=C1CC[C@@H]2SCCS[C@H]12 90225676 RTWLIAGBLSHCBR-NKWVEPMBSA-N 174.290 1.567 0 30 ADAC in-vitro O=C1CC[C@@]2(C(=O)O)CCC[C@@H]2C1 107128753 PSINJGYRAIKJBP-XCBNKYQSSA-N 182.219 1.611 0 30 ADAC NCc1cccc(C2COC2)c1 107160039 LXGMNBAQPZNCKT-UHFFFAOYSA-N 163.220 1.259 0 30 ADAC C[C@@H]1C[C@@H]1C(=O)CC(=O)OC(C)(C)C 199299900 LSSFSWPYCNKQPJ-SFYZADRCSA-N 198.262 1.943 0 30 ADAC CC1(C)[C@@H]2C[C@H]1CCC(=O)N2 216311445 QWIDXVHOGOXFLU-RQJHMYQMSA-N 153.225 1.311 0 30 ADAC COC(=O)c1c(C)ccnc1C 1433071 ZRJTUTHDFPUZOY-UHFFFAOYSA-N 165.192 1.485 0 30 ADAC C=COC(=O)CCCCC(=O)OC 2033128 ABUZDQCQXDZFRG-UHFFFAOYSA-N 186.207 1.407 0 30 ADAC Nc1nc2c(o1)CCCC2 3639081 WHPXIOARQDHUIK-UHFFFAOYSA-N 138.170 1.136 0 30 ADAC C[C@@H]1NCCn2c(Cl)ccc21 12505601 XXVWOUMHIVZHED-LURJTMIESA-N 170.643 1.806 0 30 ADAC CN(C)C(=O)/C=C/c1cccs1 20117261 RSABJTCMFMRGNV-AATRIKPKSA-N 181.260 1.850 0 30 ADAC Nc1nccc(-c2cccc(F)c2)n1 32223404 QWEUTQRWNFQNKG-UHFFFAOYSA-N 189.193 1.865 0 30 ADAC NC(=O)C1=CC=CCCC1 39063602 UKPMLDLJBQOXTD-UHFFFAOYSA-N 137.182 1.138 0 30 ADAC CC(=O)c1cc(N)c(N)s1 39070346 KLAHAPGMZJOCLN-UHFFFAOYSA-N 156.210 1.115 0 30 ADAC CC(C)[C@H]1C(=O)SCO[C@@H]1C 39104794 DUSOOOMNTAOPAC-RNFRBKRXSA-N 174.265 1.895 0 30 ADAC C[C@H]1Cc2cc(F)ccc2CN1 70622355 TUEXXTSIIMXLSL-ZETCQYMHSA-N 165.211 1.860 0 30 ADAC O=Cc1ccnn1-c1cccc(F)c1 72190448 YCOZXXHHVMAKJC-UHFFFAOYSA-N 190.177 1.824 0 30 ADAC CC1(C)CC(C)(C(=O)O)C1 77260353 JJSSRNZADBBEEV-UHFFFAOYSA-N 142.198 1.897 0 30 ADAC CC(=O)CCC(C)(C)O 84327340 GNNBSAPGFGNCCT-UHFFFAOYSA-N 130.187 1.127 0 30 ADAC CC(=O)Nc1cccc(S)c1 114926733 TVADFTBCWGPXSK-UHFFFAOYSA-N 167.233 1.934 0 30 ADAC CCOC(COCC(F)F)OCC 130679771 ZMNYKTFKKMTHKH-UHFFFAOYSA-N 198.209 1.667 0 30 ADAC C=C[Si](C)(C)c1ccc(CN)cc1 196557267 ZHLFFTNRFIWPCC-UHFFFAOYSA-N 191.350 1.786 0 30 ADAC Cn1nc(Br)cc1C#N 224888704 OWUIYQRIRLOCAQ-UHFFFAOYSA-N 186.012 1.054 0 30 ADAC OC1CC(CC(F)F)C1 258453359 GGBBBDCCAQZLTI-UHFFFAOYSA-N 136.141 1.413 0 30 ADAC COC(OC)/C(C)=C/COC(C)=O 38633958 OHFDXHXDNYMPBW-FNORWQNLSA-N 188.223 1.115 0 30 ADAC COC(=O)Cc1cc(C)cn1C 38635952 AQMWRBXTZPSEQF-UHFFFAOYSA-N 167.208 1.049 0 30 ADAC O=Cc1cccc(CCO)c1 39061979 BSEPFOQVDPRWCU-UHFFFAOYSA-N 150.177 1.034 0 30 ADAC C[C@H](O)c1cccn1C 39073846 PMKXQKXXIDQEAG-LURJTMIESA-N 125.171 1.078 0 30 ADAC COc1ccc2c(c1)C[C@H](N)CCC2 59074190 DBALLBFRVFFESN-LLVKDONJSA-N 191.274 1.901 0 30 ADAC CCOc1[nH]c2ccccc2[n+]1[O-] 100062625 BNQXUNOEUXPRCG-UHFFFAOYSA-N 178.191 1.200 0 30 ADAC Fc1cccc2c1CNCCO2 107121131 KCQUZQKHNJYTTE-UHFFFAOYSA-N 167.183 1.308 0 30 ADAC in-vitro Oc1cc(-c2ccncc2)cnn1 147089183 ATDXBFWDLPFLAQ-UHFFFAOYSA-N 173.175 1.244 0 30 ADAC Fc1cccc2c1CNC(S)=N2 142204 LYFALBDFHYLCPE-UHFFFAOYSA-N 182.223 1.846 0 30 ADAC CCOCC(=O)CC 5768076 FRFMOVPIHHDDPP-UHFFFAOYSA-N 116.160 1.002 0 30 ADAC C[C@H]1CN[C@H](c2ccncc2)C1 6571146 RYPDHVSZAVJLCT-SCZZXKLOSA-N 162.236 1.752 0 30 ADAC C[C@@]1(C(=O)O)C[C@]1(F)Cl 34348300 SNBFEECZTLYGBU-CRCLSJGQSA-N 152.552 1.386 0 30 ADAC in-vitro CCOC(=O)C1=C(CC)[C@@H](C)[C@H](O)C1 38338963 DREVCUGHFKSZQM-GMSGAONNSA-N 198.262 1.657 0 30 ADAC Cc1cccc2c1CS(=O)(=O)N2 38540472 MODGSJWQUFMZEM-UHFFFAOYSA-N 183.232 1.250 0 30 ADAC C[C@H](C(=O)O)c1cccc(O)c1 75547021 BYRVXROVZBYNOZ-LURJTMIESA-N 166.176 1.580 0 30 ADAC in-vitro COc1ccc2c(CO)nccc2c1 82778893 BQAUXTLAAMYMNL-UHFFFAOYSA-N 189.214 1.736 0 30 ADAC OCc1ccn(-c2ccccc2F)n1 84179378 FZOOJFYRSITVFT-UHFFFAOYSA-N 192.193 1.504 0 30 ADAC in-vitro NC[C@H]1CCCN(c2ccccc2)C1 84452430 PUHARHOETXRMES-LLVKDONJSA-N 190.290 1.862 0 30 ADAC in-vitro Cc1cc2c(c(Cl)n1)OCCN2 95762338 KJQUNRCAFJZEET-UHFFFAOYSA-N 184.626 1.848 0 30 ADAC COCc1ccc([C@H]2CCCN2)o1 95829714 XOLJHWDJSWBMSK-SECBINFHSA-N 181.235 1.851 0 30 ADAC in-vitro O=C(O)CCCC(F)F 104726326 PNKPJTJUUYPYGY-UHFFFAOYSA-N 138.113 1.506 0 30 ADAC CNc1cc(Cl)ncc1C(=O)O 140165171 KQVQQSLYBUVFRU-UHFFFAOYSA-N 186.598 1.475 0 30 ADAC COCC1(C)CC(=O)C1 196735073 PTKXJLINIAAOFG-UHFFFAOYSA-N 128.171 1.002 0 30 ADAC COC(=O)[C@@H]1C[C@@H](C(=O)O)C12CCC2 2265385204 QDUZRHHNJDGBSA-BQBZGAKWSA-N 198.218 1.050 0 30 ADAC CCCCOCCCO 1755956 NTKBNCABAMQDIG-UHFFFAOYSA-N 132.203 1.186 0 30 ADAC COC(=O)c1cncc([C@@H](C)OC)c1 14451371 JPQOSMXPPUCWDZ-SSDOTTSWSA-N 195.218 1.576 0 30 ADAC C[C@@H](O)[C@H](N)c1ccccc1F 41168221 DWXYPVJJOLRWQJ-MUWHJKNJSA-N 169.199 1.206 0 30 ADAC Cc1ccc([C@@H]2C[C@H]2CN)o1 54586900 UPBAOFIWOKNUNW-JGVFFNPUSA-N 151.209 1.650 0 30 ADAC OC[C@@H]1CCO[C@@H]1c1ccccc1 86251648 KZNWVYVXVUJXCU-WDEREUQCSA-N 178.231 1.757 0 30 ADAC in-vitro CC(C)CO[C@@H]1CCC[C@@H](N)C1 86407384 YNEROHUTWQLYIH-NXEZZACHSA-N 171.284 1.929 0 30 ADAC COC(=O)C(C)(C)[C@H](N)C(F)(F)F 95760708 DBLJLORSZKCNLX-BYPYZUCNSA-N 199.172 1.075 0 30 ADAC O=C(O)c1cc2cc[nH]c2[nH]1 211848764 XXCSPSOXTROCMD-UHFFFAOYSA-N 150.137 1.194 0 30 ADAC N[C@H](CO)c1cccc2c1CCC2 212015113 NWGVYUOUQYRLEO-LLVKDONJSA-N 177.247 1.167 0 30 ADAC C1=C[C@H]2CC=12 223564428 YKTAKKMPAJVUMK-BYPYZUCNSA-N 64.087 1.101 0 30 ADAC O=[S@](O)c1ncccc1C1CC1 675062851 RFOYRADSIMQWQB-UHFFFAOYSA-N 183.232 1.540 0 30 ADAC O[C@@H]1CC[C@H]1C1CCC1 704054244 WVKAZOCZPOTQSY-JGVFFNPUSA-N 126.199 1.557 0 30 ADAC CCC[C@H](CC)C(=O)OC 5841663 IVNZXKXOTJLKHM-ZETCQYMHSA-N 144.214 1.986 0 30 ADAC NC(=S)COC1CCCCC1 19433851 ADICCKPEKUUDKF-UHFFFAOYSA-N 173.281 1.622 0 30 ADAC NC[C@@H](CO)CC1CCCC1 51690045 VGNDMJNNNYAABM-VIFPVBQESA-N 157.257 1.134 0 30 ADAC in-vitro CCOC(=O)CNc1cccnc1 59512455 MMTCTSLQNOZPGL-UHFFFAOYSA-N 180.207 1.057 0 30 ADAC CN1CC[C@@H](CN)[C@@H]1c1ccccc1 68590548 ARLUXCWBAJJHBT-RYUDHWBXSA-N 190.290 1.638 0 30 ADAC in-vitro Cc1cc(CN)ncc1Cl 95642105 HOKCGYAABXDFRB-UHFFFAOYSA-N 156.616 1.502 0 30 ADAC C[C@H]1CC=C2C1=NCCN2C 100280450 MDGWZVYXCHHPDK-ZETCQYMHSA-N 150.225 1.297 0 30 ADAC CC(=O)CCP(C)(C)=O 141118375 RIGHEJIZWPJKJO-UHFFFAOYSA-N 148.142 1.588 0 30 ADAC O=C(O)[C@H]1CCC[C@@H](C2CC2)O1 307246340 XSXHYWGHIZYMJF-JGVFFNPUSA-N 170.208 1.419 0 30 ADAC CCN1C(C)=C(C(=O)O)O[C@@H]1C 2265369597 MRNCHJWAPKXXHY-ZCFIWIBFSA-N 171.196 1.001 0 30 ADAC COC(=O)[C@H]1C[C@@H](C(=O)O)C12CCC2 2265385205 QDUZRHHNJDGBSA-NKWVEPMBSA-N 198.218 1.050 0 30 ADAC NNC(=S)NCCC1=CCCCC1 4377836 JCNYNFGXUMNPFE-UHFFFAOYSA-N 199.323 1.215 0 30 ADAC CC(=O)N[C@@H]1CNc2ccccc2C1 19274805 HCEIEGOMGWEGOJ-JTQLQIEISA-N 190.246 1.159 0 30 ADAC in-vitro C[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C 34353812 XEEYKPKCVNDLCR-SSDOTTSWSA-N 199.250 1.932 0 30 ADAC CC(=O)Nc1ncc(N)cc1Cl 39125946 LVRGHWLWFICJNJ-UHFFFAOYSA-N 185.614 1.276 0 30 ADAC CC(C)CC[C@@H](C)S(N)(=O)=O 50350193 YJUGNZVQEZBSAW-SSDOTTSWSA-N 179.285 1.100 0 30 ADAC CC[C@@]1(F)CCCNC1 84309044 ZRROXHYHADNYIF-SSDOTTSWSA-N 131.194 1.488 0 30 ADAC Cc1cc(C(=O)O)ncc1F 95763683 FKEVILBFSUBYSH-UHFFFAOYSA-N 155.128 1.227 0 30 ADAC COC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@H]1C 96334162 NCDNOKVFSOMXCA-HXFLIBJXSA-N 166.220 1.618 0 30 ADAC C=CNc1cncnc1 100191204 YVJNVEUHXKSLIB-UHFFFAOYSA-N 121.143 1.032 0 30 ADAC C1C[C@H]2[C@@H](N1)[C@@H]1CC[C@@H]21 256406291 BFQNQSGCJNTJNV-XUTVFYLZSA-N 123.199 1.004 0 30 ADAC CC[C@@]1(C)CC[C@@H](C(=O)O)O1 306398025 KMUBQRDTJAQTGE-XPUUQOCRSA-N 158.197 1.419 0 30 ADAC C[C@@]12C=C[C@@H](C[C@H]1C(=O)O)C2 307111203 MZCFNSAAYVFCKY-ZKWXMUAHSA-N 152.193 1.673 0 30 ADAC CC1(C)CC(C)(C)C(N)=C(O)C1=O 5114508 WHHQOGAQSBAJTG-UHFFFAOYSA-N 183.251 1.740 0 30 ADAC CCC[C@@H](CC)C(=O)OC 5838253 IVNZXKXOTJLKHM-SSDOTTSWSA-N 144.214 1.986 0 30 ADAC Cc1ccc2c(c1)C[C@@H](CC(=O)O)O2 19946492 DHADKXRBQDXCBT-VIFPVBQESA-N 192.214 1.773 0 30 ADAC in-vitro CC(=O)[C@H](C)[C@@]1(C)O[C@@H]1C 39069143 RTRPGPMBWPAZTF-UIISKDMLSA-N 142.198 1.389 0 30 ADAC Cc1c[nH]c2ccc(=O)[nH]c12 44712870 JDXUXRXTYJKQCJ-UHFFFAOYSA-N 148.165 1.165 0 30 ADAC in-vitro Cc1cccc(NC[C@H]2CCCN2)n1 53255408 MNRHSSMJQPJVBP-SNVBAGLBSA-N 191.278 1.554 0 30 ADAC Cn1cc([C@@H]2C[C@H]2CNC2CC2)cn1 54595952 MMUNACSUPDAGOW-GZMMTYOYSA-N 191.278 1.276 0 30 ADAC NCC[C@@H]1CCCC12CC2 82410382 YBYRZXOKKZNEGP-QMMMGPOBSA-N 139.242 1.916 0 30 ADAC C1CC([C@@H]2CCN2)C1 82707477 LTIRPJWRMYGUAN-ZETCQYMHSA-N 111.188 1.148 0 30 ADAC O=C(O)[C@@H](CCCO)c1ccccc1 83822703 VNKONHJUIKNTOS-JTQLQIEISA-N 194.230 1.627 0 30 ADAC CC1(C)CN(C2CCC(=O)CC2)C1 86662634 CWAGRDYHBLGHBG-UHFFFAOYSA-N 181.279 1.840 0 30 ADAC C[C@H](N)c1c(F)cncc1F 104668572 SNTNAXQGPHXUJO-BYPYZUCNSA-N 158.151 1.380 0 30 ADAC in-vitro O=c1ccc(C(F)F)c(Cl)[nH]1 224788921 QSYHTAVARZNAMG-UHFFFAOYSA-N 179.553 1.966 0 30 ADAC O[C@@H]1CCC[C@@H]1[C@@H]1CCCCN1 227555288 AILPVFCDNZXYFP-KXUCPTDWSA-N 169.268 1.290 0 30 ADAC COc1ccccc1C[C@H](C)NN 19167760 YYQBIYUYMXAPTM-QMMMGPOBSA-N 180.251 1.090 0 30 ADAC C[C@@H](CCN)N1CCCCC1 19673682 JALHJUKRXXWMPV-VIFPVBQESA-N 156.273 1.210 0 30 ADAC in-vitro C[C@H]1C[C@@H](Cc2ccccc2)NC1=O 33638668 WPMFKCWRVDOCEC-ONGXEEELSA-N 189.258 1.754 0 30 ADAC NCc1cc2ncccc2[nH]1 45328854 MOXYTDCSLMGIAY-UHFFFAOYSA-N 147.181 1.022 0 30 ADAC O=C1COc2c1ccc(F)c2F 62611155 MQAMYXXHEDSDBQ-UHFFFAOYSA-N 170.114 1.540 0 30 ADAC in-vitro Cc1cnc2cccc(C(=O)O)n12 82868804 YOTIACHTNUBGRB-UHFFFAOYSA-N 176.175 1.341 0 30 ADAC COc1cc(Cl)nnc1C 104472549 XNALUGIAHDILBT-UHFFFAOYSA-N 158.588 1.447 0 30 ADAC CO[C@@H]1CC[C@@H](O)[C@@H](C(C)C)C1 238327534 LQMVQZMIRUEFIM-OPRDCNLKSA-N 172.268 1.818 0 30 ADAC O[C@H]1C=CS[C@H](C(F)(F)F)C1 238856172 VFAZVUGCXOOGQN-WHFBIAKZSA-N 184.182 1.929 0 30 ADAC C[C@H]1[C@@H](C)[C@H](N)[C@@H](C)[C@@H](C)[C@@H]1N 256081315 JYKLTPIGDOBKIA-UXOIPIPASA-N 170.300 1.199 0 30 ADAC CCC[C@H]1OCC(C)(C)O1 5843228 ASGJWJIFWZSCDB-ZETCQYMHSA-N 144.214 1.938 0 30 ADAC NC(=S)c1ccc(O)c(F)c1 36887612 NJLAXIAWOZBWNN-UHFFFAOYSA-N 171.196 1.166 0 30 ADAC C[C@H](O)C[S@](=O)c1ccccc1 38363384 OXMABGRJYRIPQD-QPUJVOFHSA-N 184.260 1.175 0 30 ADAC Cc1cn(-c2cccc(O)c2)cn1 38416086 XPEBJVAMQTZLCP-UHFFFAOYSA-N 174.203 1.886 0 30 ADAC CC(C)=C[C@H]1[C@@H](C)[C@H]1C(=O)O 39066437 CTNRADBMKMAFGB-GJMOJQLCSA-N 154.209 1.919 0 30 ADAC C[C@@H](CC(=O)O)C(=O)c1ccccc1 39246686 YBDWBJYRJYONCB-QMMMGPOBSA-N 192.214 1.980 0 30 ADAC in-vitro CC(=O)OC1=CN[C@@H]2C=CC=C[C@H]12 100242038 DICBQEWGBMWJME-DTWKUNHWSA-N 177.203 1.105 0 30 ADAC O=C1CCC[C@@H](C(F)(F)C(=O)O)C1 219763731 YJYUDCBMEGIOLQ-RXMQYKEDSA-N 192.161 1.466 0 30 ADAC C1[C@@H]2O[C@@H]3C[C@@H]4[C@@H]1[C@H]1C[C@H]4[C@@H]3[C@H]21 239284863 CFOAUYKRGYUXNC-WAKYKIOJSA-N 162.232 1.676 0 30 ADAC CCOC(=O)[C@@H]1[C@H](C)CCC[C@H]1O 307285202 MCDNIGYEPWINQO-IWSPIJDZSA-N 186.251 1.347 0 30 ADAC NC[C@@H]1CC2(CCCCC2)CO1 536956782 BSJWXHGYNHRBQR-VIFPVBQESA-N 169.268 1.685 0 30 ADAC O=C1CCC[C@@H]2CSC[C@@H]12 675050313 PJICDSLVAPPMNU-RNFRBKRXSA-N 156.250 1.719 0 30 ADAC C[C@@H]1CO[C@@H](c2ccco2)O1 1674310 YYYNPYRBPLTQJC-HTRCEHHLSA-N 154.165 1.714 0 30 ADAC C[C@@H](CO)OC(=O)c1ccccc1 6020798 LBPLLQWWWCNJBE-QMMMGPOBSA-N 180.203 1.224 0 30 ADAC C[C@H]1[C@@H](N)CCN1Cc1ccccc1 22063342 SFEGZLNDKUGHQJ-JQWIXIFHSA-N 190.290 1.608 0 30 ADAC in-vitro Oc1ccc2c(c1)CC[C@H]2O 33506382 XCJWKDZITVFRQJ-SECBINFHSA-N 150.177 1.372 0 30 ADAC Cc1cc(C(=O)N(C)C)co1 39140717 HRXCYSSZVUFCBP-UHFFFAOYSA-N 153.181 1.290 0 30 ADAC CCC[C@H](N)C(F)F 87687369 YLPRIGQADVMMMB-BYPYZUCNSA-N 123.146 1.379 0 30 ADAC Nc1cnc(F)c(Cl)c1 95763768 DFGHXBVWEYMWHZ-UHFFFAOYSA-N 146.552 1.456 0 30 ADAC CC(C)(C)OC(=O)C1(CN)CCC1 114581831 BCJQZVQFDKFWJE-UHFFFAOYSA-N 185.267 1.457 0 30 ADAC CO[C@]1(C)CCC[C@H](N)C1 217776525 QHMVQXHECJWOIF-JGVFFNPUSA-N 143.230 1.293 0 30 ADAC CCOC(=O)[C@@]1(C)CCCOC1 306538593 PCRNJLHGBDSECS-VIFPVBQESA-N 172.224 1.366 0 30 ADAC Cc1cc(N)ccc1C[C@@H](C)N 5160086 KDOZUWUXDPNQMH-MRVPVSSYSA-N 164.252 1.467 0 30 ADAC CCC(C)(C)OCCN 20508819 RPGRNUCCGKZAMC-UHFFFAOYSA-N 131.219 1.150 0 30 ADAC COc1ccc(Cl)c(CCN)c1 36181732 CIJBYFPAVIDZBV-UHFFFAOYSA-N 185.654 1.850 0 30 ADAC CN(C)c1cc(=S)n(C)cn1 39124632 RIUQQKWFJVJXNU-UHFFFAOYSA-N 169.253 1.216 0 30 ADAC O=C1CSCc2oncc21 39630163 MVEFELQDJZMBII-UHFFFAOYSA-N 155.178 1.104 0 30 ADAC CON[C@H](C)c1ccccc1OC 134233001 DEJLWHIEZWFOCS-MRVPVSSYSA-N 181.235 1.907 0 30 ADAC in-vitro CCOC(=O)[C@]1(CC)CCCN1 142756767 RLLHZFFYWQCWAP-VIFPVBQESA-N 171.240 1.082 0 30 ADAC OCCO[C@@H]1CC/C=C/CCC1 147872592 NFMXXBBCDIEIJX-TXXBHVLJSA-N 170.252 1.884 0 30 ADAC CC[C@@H](C)C(=O)C[C@@H](C)O 224856730 UKFUYCIQFSPIHX-RNFRBKRXSA-N 144.214 1.373 0 30 ADAC N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(F)(F)F 606302223 BBMFHKQNUYFGNC-YTLHQDLWSA-N 179.185 1.922 0 30 ADAC O=C(O)C[C@@H]1CC[C@H]2COCC[C@@H]2C1 723663242 QOGQTCZLCPNYDI-BBBLOLIVSA-N 198.262 1.914 0 30 ADAC CC1(C)C[C@H](N)C12CCC2 2265385331 JJELZKMMPHLZSP-ZETCQYMHSA-N 139.242 1.914 0 30 ADAC Nc1ccccc1SCCO 1622154 XAQMDICVVROORQ-UHFFFAOYSA-N 169.249 1.353 0 30 ADAC O[C@@H]1OCCCC1(Cl)Cl 4262176 HOAZEZNLXSODIR-SCSAIBSYSA-N 171.023 1.289 0 30 ADAC COC(=O)[C@H]1C(=O)CCC[C@@H]1C 22003996 OTBYQIAPKOZUSE-POYBYMJQSA-N 170.208 1.165 0 30 ADAC Cc1ccc(N)cc1S 34380595 FMKNFJSUFXCXJR-UHFFFAOYSA-N 139.223 1.866 0 30 ADAC C/C=C(\C)C(=O)CC(=O)OCC 34588349 WINKTADPVWYJBZ-QPJJXVBHSA-N 170.208 1.475 0 30 ADAC NC[C@H](N)c1csc2ccccc12 54464090 PGDBMRTYHJMUIT-VIFPVBQESA-N 192.287 1.860 0 30 ADAC in-vitro c1cc2c(cn1)CN=N2 72230777 WTRUORRZTNTPSV-UHFFFAOYSA-N 119.127 1.679 0 30 ADAC NCCC[C@H]1CCCC[C@H]1O 76592457 BJYNTHACALEJGC-RKDXNWHRSA-N 157.257 1.276 0 30 ADAC in-vitro NC1(c2ccc(F)cn2)CC1 78676247 GHCBVIGAJKYRNE-UHFFFAOYSA-N 152.172 1.169 0 30 ADAC in-vitro O=C(O)C1(c2ccc(Cl)cn2)CC1 83282456 ATRCQEDYRDZWOL-UHFFFAOYSA-N 197.621 1.851 0 30 ADAC O=C(O)C[C@H]1CCCC1(F)F 84302809 KOKUGISIHTUPJT-RXMQYKEDSA-N 164.151 1.897 0 30 ADAC CN(C)c1nc(Cl)nc2cc[nH]c12 91364273 CSRKLYDYSRXAAB-UHFFFAOYSA-N 196.641 1.677 0 30 ADAC CCOC(=O)c1oc(NC)nc1C 95347551 CONYDDRYGDXVJW-UHFFFAOYSA-N 184.195 1.201 0 30 ADAC in-vitro COC(=O)c1ccccc1CCCO 113703634 USNKYYQYLPOJPB-UHFFFAOYSA-N 194.230 1.398 0 30 ADAC Oc1cc(F)cnc1F 197469955 SEWFMQNCCKSREG-UHFFFAOYSA-N 131.081 1.065 0 30 ADAC C[C@H](C(=O)O)P(C)(C)=O 218544972 UIGPTFRGDKAABW-SCSAIBSYSA-N 150.114 1.082 0 30 ADAC Cc1cnc2nccc(C(=O)O)c2c1 238492172 UPUHBDORCDRDPQ-UHFFFAOYSA-N 188.186 1.636 0 30 ADAC C[C@@H]1O[C@H](C)C[C@H]1CC(=O)O 307713397 BOZSGCWRJBXJKP-VQVTYTSYSA-N 158.197 1.275 0 30 ADAC COC(CCN(C)C(C)C)OC 686617192 LFUNAGBCRJZQDB-UHFFFAOYSA-N 175.272 1.336 0 30 ADAC C[C@H]1CC(=O)Nc2ccccc2O1 161120 ZPCZQESAHAVOLW-ZETCQYMHSA-N 177.203 1.796 0 30 ADAC COC(=N)c1cccc(OC)c1 34493265 USGDZAKLTVMRNL-UHFFFAOYSA-N 165.192 1.667 0 30 ADAC C[C@@H](O)CNCCC(C)(C)C 37488798 IATBTIVZUVQEET-MRVPVSSYSA-N 159.273 1.393 0 30 ADAC Cc1ccc(C(=O)[C@H](F)CO)cc1 39054998 QCPXUWLNAGTVHK-SECBINFHSA-N 182.194 1.508 0 30 ADAC CO[C@H]1CCC[C@@H](CC(=O)O)C1 75562757 MYLWVYKTJDCPBI-SFYZADRCSA-N 172.224 1.666 0 30 ADAC in-vitro CC[C@H](O)C1CSC1 82836781 OAKRSBHZYGCPEP-LURJTMIESA-N 132.228 1.120 0 30 ADAC NC[C@@H]1COC2(CCCCCC2)O1 95218324 JFFSUNVERFVALC-SECBINFHSA-N 185.267 1.411 0 30 ADAC in-vitro CC(C)(C)c1ccncc1CN 107456726 CIXTUEIOJAOKTI-UHFFFAOYSA-N 164.252 1.838 0 30 ADAC CC1(C)CCC[C@@H](CC(=O)O)O1 238207931 ABAWSZAUGYRCFD-ZETCQYMHSA-N 172.224 1.809 0 30 ADAC O=C(O)[C@H]1[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41 238856135 UXKUWKVUGVNIHW-RWOXPHEISA-N 190.242 1.465 0 30 ADAC in-vitro CC(C)(C)OC(=O)N1CCO1 584880145 WFZPCVCAWZYSLS-UHFFFAOYSA-N 159.185 1.169 0 30 ADAC CC1(C)C(=O)NC12CCC2 2265385030 QUYUGUMIUYEBMH-UHFFFAOYSA-N 139.198 1.065 0 30 ADAC CCO[C@H](CO)C1CCCC1 2265385298 FUHOHSUYZMDBAJ-SECBINFHSA-N 158.241 1.574 0 30 ADAC CCN(C[C@@H](C)O)c1ccccc1 5316558 FLSMFIOMSYLMGZ-SNVBAGLBSA-N 179.263 1.894 0 30 ADAC CC(=N)Nc1cccc(N)c1 13780423 WTAJKZMXMUSPTI-UHFFFAOYSA-N 149.197 1.678 0 30 ADAC CCOC(=O)c1cc(N)c(C)c(N)c1 38312723 RZJCAZPNIPNKLD-UHFFFAOYSA-N 194.234 1.336 0 30 ADAC Cn1cc2c(F)cccc2n1 40448465 XGRNAZUGIJSBSX-UHFFFAOYSA-N 150.156 1.712 0 30 ADAC CCOC(=O)[C@H](C)OC(C)(C)C 43638109 WMDCTIWVKYQABP-ZETCQYMHSA-N 174.240 1.753 0 30 ADAC COc1cccc(C2(CN)CCC2)n1 75086715 HBFKEYQZLXAIRU-UHFFFAOYSA-N 192.262 1.471 0 30 ADAC 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CN1CCC(=O)[C@H]2CCC[C@H]21 238857179 YGEYYJFGMWCUNV-JGVFFNPUSA-N 153.225 1.060 0 30 ADAC in-vitro C[C@H]1Cc2ccc(CN)cc2N1 257900066 AMDIAPINAIXFLZ-ZETCQYMHSA-N 162.236 1.502 0 30 ADAC C1N[C@@H]2C[C@H]3C[C@H]1[C@H]2C3 307405260 DTURLBZWQNQFQH-LXGUWJNJSA-N 123.199 1.004 0 30 ADAC NC(=O)c1ccc2ccccc2c1O 2512168 ZTXWIKHKNGFJAX-UHFFFAOYSA-N 187.198 1.644 0 30 ADAC CC1=C2CC[C@@H](C)C[C@@]2(O)OC1=O 6030767 LBNWZGLSMCTAQB-LHLIQPBNSA-N 182.219 1.368 0 30 ADAC endogenous,in-man Nc1c(C(=O)O)ccc2c1CCCC2 20475948 LCYMLDFOKUHXHB-UHFFFAOYSA-N 191.230 1.846 0 30 ADAC CCc1cc(OC)ccn1 39050811 IEAHRIRQHNEUKN-UHFFFAOYSA-N 137.182 1.653 0 30 ADAC CC[C@H]1CC(=O)C[C@@H](CC)N1 83268771 IIQRCSCSEMIHTF-OCAPTIKFSA-N 155.241 1.496 0 30 ADAC C[C@@H]1C[C@H]1c1nccc(N)n1 83810027 DBQVVIADKVPMEU-PHDIDXHHSA-N 149.197 1.182 0 30 ADAC in-vitro CCN(c1ccccc1)[C@@H](O)CCO 90450221 GOOASSUTTPLVES-NSHDSACASA-N 195.262 1.214 0 30 ADAC CC(C)(C)c1cc(O)n2nccc2n1 100311676 JRMIFZFJKZEAJR-UHFFFAOYSA-N 191.234 1.732 0 30 ADAC FC(F)Oc1cn[nH]c1 138549743 IVNXAHIKUSLXSU-UHFFFAOYSA-N 134.085 1.011 0 30 ADAC N/C=C/c1cncs1 211756748 KGFSJDWFRHLFNP-OWOJBTEDSA-N 126.184 1.073 0 30 ADAC Clc1cnc2ccnn2c1 217838979 FQXQOIGAJJUUNH-UHFFFAOYSA-N 153.572 1.383 0 30 ADAC CC(C)[C@@H]1COCC[C@H]1O 232702927 FVFZIVCGKMRKEW-JGVFFNPUSA-N 144.214 1.040 0 30 ADAC FC(F)(F)[C@@]12CC[C@@H]1CNC2 307000025 HJDDATOQDHWPAH-PHDIDXHHSA-N 165.158 1.548 0 30 ADAC N[C@]1(c2c(F)cccc2F)C[C@H](O)C1 536958752 GYILNIIZNFBVKM-XGAOUMNUSA-N 199.200 1.274 0 30 ADAC NCC[C@H]1CC[C@H](C(F)(F)F)O1 669371539 FEQLVSDDISDDKM-PHDIDXHHSA-N 183.173 1.445 0 30 ADAC O=C(O)C[C@@H]1CC[C@@H](C2CC2)O1 675050833 QKINABTWHHGBCW-YUMQZZPRSA-N 170.208 1.419 0 30 ADAC O=C(O)/C=C/[C@H]1C[C@@H]2C=C[C@H]1C2 2170002 PSQVRPSVCYLDTE-ORDVQYNKSA-N 164.204 1.839 0 30 ADAC CCN1C[C@@H]2CCCC[C@@H]2C1=O 5851983 CXNXIANFHSQCEO-IUCAKERBSA-N 167.252 1.655 0 30 ADAC CCc1cnc(CN)s1 11886313 RXAXYPLDNOJHNJ-UHFFFAOYSA-N 142.227 1.164 0 30 ADAC in-vitro C[C@@H]1CCn2nccc2N1 18558531 LOLDUCXVXJHDGP-ZCFIWIBFSA-N 137.186 1.087 0 30 ADAC CC(C)(C)c1ccc(NN)nn1 34071299 KINKITHTVMJPGU-UHFFFAOYSA-N 166.228 1.060 0 30 ADAC O=C(O)c1c(Cl)n[nH]c1C1CC1 74279733 PNQKHEAOWKWQDG-UHFFFAOYSA-N 186.598 1.639 0 30 ADAC in-vitro CC(C)(C)CNc1cc(N)ncn1 82426685 OBUZXKZXURFIJE-UHFFFAOYSA-N 180.255 1.517 0 30 ADAC Cc1ccc([C@H](O)[C@H](C)N)cc1F 82503311 SXHXFWADRLGSOU-OIBJUYFYSA-N 183.226 1.515 0 30 ADAC N=C(N)[C@H]1COc2ccccc21 84329821 VQURGRLGHHWZLK-ZETCQYMHSA-N 162.192 1.099 0 30 ADAC N=c1ccc2nc[nH]c2cc1 90583463 SPCTYVKSCWFEKN-UHFFFAOYSA-N 145.165 1.042 0 30 ADAC Cc1cc(Cl)ncc1CCN 95768915 CVRRFLANCKEWGZ-UHFFFAOYSA-N 170.643 1.545 0 30 ADAC CC(C)(C)OCCCON 113389408 WBGIZSOQZYKVRC-UHFFFAOYSA-N 147.218 1.082 0 30 ADAC CC(C)(C)c1nc(N)nc(Cl)n1 123677833 XQQBZYGZRQYLBS-UHFFFAOYSA-N 186.646 1.405 0 30 ADAC in-vitro COC(=O)c1cc2ccc(N)cc2o1 214622277 MCCUJAKTECJZDW-UHFFFAOYSA-N 191.186 1.802 0 30 ADAC C[C@H]1CCc2nc(C(=O)O)ccc2C1 214895082 GWIWTOWKRPUFHK-ZETCQYMHSA-N 191.230 1.905 0 30 ADAC COC(=O)[C@@H]1C(=O)C[C@@H]2CCC[C@H]21 250367296 LAZJMFOMANJSIQ-OOZYFLPDSA-N 182.219 1.165 0 30 ADAC CC(=O)c1cccc(C(C)=O)c1N 5481285 NZUYMIPWWKPSEU-UHFFFAOYSA-N 177.203 1.674 0 30 ADAC CC(=O)N[C@H]1CNc2ccccc2C1 19274807 HCEIEGOMGWEGOJ-SNVBAGLBSA-N 190.246 1.159 0 30 ADAC in-vitro C[C@H]1NCCc2ncccc21 20972516 QDHVDYGBMNIJCU-SSDOTTSWSA-N 148.209 1.288 0 30 ADAC O=COC[C@@H]1CC=CCC1 33605681 ZICOSWDVLGBUAZ-MRVPVSSYSA-N 140.182 1.516 0 30 ADAC CC[C@H](O)CCCCC(=O)O 33820328 BUKOWKOPJSGGQK-ZETCQYMHSA-N 160.213 1.402 0 30 ADAC Nc1ccc2cc(N)oc2c1 39048289 SIIINSQKWDUJRI-UHFFFAOYSA-N 148.165 1.597 0 30 ADAC FCCc1ccncc1 39050297 HVJPRNTWQRLZSW-UHFFFAOYSA-N 125.146 1.594 0 30 ADAC CO[C@@]1(C(=O)O)CCC[C@H](C)C1 41922703 CHPHIKDJUKGCDV-CBAPKCEASA-N 172.224 1.666 0 30 ADAC COC(=O)c1cc2cccc(N)c2[nH]1 45800797 NKYUGWBYVMTVDX-UHFFFAOYSA-N 190.202 1.537 0 30 ADAC COC[C@@H](CCN)C(C)C 84327948 NWIYYPGOAYSYHK-MRVPVSSYSA-N 145.246 1.254 0 30 ADAC CC(C)(CO)[C@@H](N)c1cccs1 95658993 QXNHPELAJXNRJS-QMMMGPOBSA-N 185.292 1.766 0 30 ADAC in-vitro Cc1onc(CO)c1Br 142181682 DUVOSOWXFVVVBU-UHFFFAOYSA-N 192.012 1.238 0 30 ADAC CN1CCc2cc(F)c(O)cc2C1 199883167 GEIZLPLJMNROAM-UHFFFAOYSA-N 181.210 1.519 0 30 ADAC C[Si](C)(C)c1ccc(N)nc1 204164679 YVBXXCAZRAPQKP-UHFFFAOYSA-N 166.300 1.209 0 30 ADAC O=C1CCC[C@H](F)CC1 217390354 BDNAROVCDHKYIH-LURJTMIESA-N 130.162 1.858 0 30 ADAC C1=C[C@H]2[C@@H](C=C1)N=CC1=NCCCN12 223497276 JNFCIUIAZQMGJG-ZJUUUORDSA-N 187.246 1.038 0 30 ADAC CC1(C)CC(CCN)C1 306525220 PMXKBBBXVVMJQB-UHFFFAOYSA-N 127.231 1.771 0 30 ADAC OC[C@@H]1CC[C@H]2COCC[C@@H]2C1 306697244 YYSSIFYEVGGSSO-BBBLOLIVSA-N 170.252 1.432 0 30 ADAC OCCC(F)(F)Cl 402034769 GTZVCGRCPXTEBB-UHFFFAOYSA-N 130.521 1.200 0 30 ADAC NC[C@@H]1C[C@H]2CC[C@@H]1CC2 2265347470 BJKYXIYHGINFPX-YIZRAAEISA-N 139.242 1.771 0 30 ADAC O=C(O)[C@H](F)Cc1ccccc1 1736847 SFJKLGCBWSLDGQ-MRVPVSSYSA-N 168.167 1.652 0 30 ADAC in-vitro CCOc1cccc(OCC)c1CO 6357120 PSMRNOMLVFGPQS-UHFFFAOYSA-N 196.246 1.976 0 30 ADAC COc1cc(N)c2cn[nH]c2c1 16677919 GFDOZLUNMUNFEY-UHFFFAOYSA-N 163.180 1.154 0 30 ADAC in-vitro CN[C@@H]1CCC[C@H](C(C)=O)C1 34588129 DMAUBGHLCOKJDE-DTWKUNHWSA-N 155.241 1.354 0 30 ADAC C[C@@H]1CN(C)CC(C)(C)N1C 39113540 VXHBTGABJJGZCU-MRVPVSSYSA-N 156.273 1.031 0 30 ADAC Cc1ccccc1[C@@H]([C@@H](C)N)N(C)C 43033987 QVYNBHLPEFWUTQ-ZYHUDNBSSA-N 192.306 1.945 0 30 ADAC in-vitro CC(C)C[C@H]1COCCC1=O 76591787 HKJSPEXJVDNONX-QMMMGPOBSA-N 156.225 1.638 0 30 ADAC O=C(O)[C@@H]1CCCC12CC2 82410319 SXYOMNVKWOZAOA-LURJTMIESA-N 140.182 1.651 0 30 ADAC in-vitro CCO[C@]1(CN)CCCSC1 85091404 YFOXSJZNISVHHY-QMMMGPOBSA-N 175.297 1.247 0 30 ADAC C#Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1 116498189 NOTUJGVXJQPVGG-WDEREUQCSA-N 186.210 1.856 0 30 ADAC C[C@@H](COCC(=O)O)c1ccccc1 148366614 USYWNHKVZFGJLS-VIFPVBQESA-N 194.230 1.891 0 30 ADAC O=c1occn1Cc1ccccc1 196145811 QFISJXQBMWJORP-UHFFFAOYSA-N 175.187 1.490 0 30 ADAC CC1(C)[C@H](C(=O)O)[C@H]1C1CCOCC1 300800024 AGSCBEZWZFJUAP-BDAKNGLRSA-N 198.262 1.770 0 30 ADAC NC[C@H](O)C1CCCCCCC1 3870796 NUOYMOJXFODLFN-JTQLQIEISA-N 171.284 1.667 0 30 ADAC N[C@H]1CCC[C@@H](C2CC2)C1 18879131 HMQZOXXSWCKCAS-BDAKNGLRSA-N 139.242 1.914 0 30 ADAC in-vitro CN(C)[C@@H](CC(=O)O)c1ccccc1 20216466 JTKDHNKYUPVADI-JTQLQIEISA-N 193.246 1.764 0 30 ADAC in-vitro C[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C 34353817 ZQUJUMROTWQJDY-ZETCQYMHSA-N 197.234 1.708 0 30 ADAC CC(=O)c1cnc(C)n1C(C)C 34883957 JBHNCCUZQLCDFX-UHFFFAOYSA-N 166.224 1.975 0 30 ADAC COc1cccc(O[C@@H](C)[C@H](C)N)c1 41053988 YKMDWAMCRNZIEF-IUCAKERBSA-N 195.262 1.810 0 30 ADAC c1ccc(COCc2nnco2)cc1 88285895 IGRWGGSQBLEZOM-UHFFFAOYSA-N 190.202 1.786 0 30 ADAC in-vitro COCc1ccc(OC)cc1OC 100984771 BRRSPLOMTXEJRC-UHFFFAOYSA-N 182.219 1.850 0 30 ADAC NCC[C@@H]1CCC2(CCOCC2)CO1 616582946 QVIVNNRZMJCLSD-JTQLQIEISA-N 199.294 1.311 0 30 ADAC C[C@H]1CC[C@H](C(C)(C)O)CN1C 686086535 UDOOXYSCJOAAHF-IUCAKERBSA-N 171.284 1.488 0 30 ADAC in-vitro CC(F)(F)c1cnc(F)cn1 2265384811 NUISMEBZVMHMIK-UHFFFAOYSA-N 162.114 1.727 0 30 ADAC CSc1ncnc2c1ncn2C 1670617 WSHSHJGZEQTGJO-UHFFFAOYSA-N 180.236 1.085 0 30 ADAC CC1(C)[C@H]2C[C@@H]3C(=O)N[C@]3(C)[C@@H]1C2 15043160 KUAXJPRPFKYSME-RFOGZPIASA-N 179.263 1.557 0 30 ADAC CC(C)Cn1ncc(N)c1C1CC1 20314711 BRZBGPSXHZYSSN-UHFFFAOYSA-N 179.267 1.999 0 30 ADAC in-vitro O=c1ccoc2cccnc12 20981733 RAKYHHBAJUPRMI-UHFFFAOYSA-N 147.133 1.188 0 30 ADAC in-vitro Cc1c(N)cc(N)c(C)c1N 33637128 GKZWSNRSZYTGJU-UHFFFAOYSA-N 151.213 1.050 0 30 ADAC CC[C@H]1CN[C@H](CC)CO1 36986230 ZJXYOGYQMICNSB-SFYZADRCSA-N 143.230 1.163 0 30 ADAC O=C(O)C=CC(=O)NC1CCCCC1 57482877 DEWAGGNAHQGYBD-UHFFFAOYSA-N 197.234 1.076 0 30 ADAC CC(C)(C)c1ncco1 58517476 SVGNGCCLNRYOJL-UHFFFAOYSA-N 125.171 1.972 0 30 ADAC Nc1ccc(N2CC3(CCC3)C2)cn1 86678011 OVEWQMWFSJUMBH-UHFFFAOYSA-N 189.262 1.654 0 30 ADAC Nc1nc2cc(F)cnc2s1 113675214 URUXJEJELHYNSQ-UHFFFAOYSA-N 169.184 1.413 0 30 ADAC O=C1CCCOC12CCCC2 196947887 CFIXRXHXOIJBCT-UHFFFAOYSA-N 154.209 1.679 0 30 ADAC CC1(C)[C@H]2CCC(=O)N[C@H]1C2 216311483 QWIDXVHOGOXFLU-BQBZGAKWSA-N 153.225 1.311 0 30 ADAC COC(=O)C[C@H]1C=CCC1 5700893 NGMGARDIUOMOGH-ZETCQYMHSA-N 140.182 1.516 0 30 ADAC C[C@H]1NCCc2ccncc21 20972135 CKYIOAJSFVJANT-SSDOTTSWSA-N 148.209 1.288 0 30 ADAC CCCC(=O)[C@H](C)C(C)=O 37634073 UQOOCVASVGYQCY-ZCFIWIBFSA-N 142.198 1.581 0 30 ADAC O=c1[nH]cnc2c1Cc1ccccc1-2 39038861 MZXWRSBOVARRRS-UHFFFAOYSA-N 184.198 1.341 0 30 ADAC N[C@@]1(CO)CC[C@H](c2ccccc2)C1 39112151 FESYOMFDALIFNV-RYUDHWBXSA-N 191.274 1.644 0 30 ADAC O=C(NCC1CCCC1)C(F)(F)F 39112465 NJFPAJPTWUBRSO-UHFFFAOYSA-N 195.184 1.855 0 30 ADAC N[C@@H]1CC[C@@H](C2CC2)C1 70636719 LNCFQTXXKDIVPO-HTQZYQBOSA-N 125.215 1.524 0 30 ADAC CC[C@@H](C(=O)O)C(F)(F)F 82844895 XOXCOCDAUCEEMR-VKHMYHEASA-N 156.103 1.660 0 30 ADAC Nc1cc2c(Cl)n[nH]c2cc1F 89197031 KKDHJLHKZOYJOL-UHFFFAOYSA-N 185.589 1.938 0 30 ADAC COC1CCC(C(C)=O)CC1 143632675 YNPBVYXDONHPIJ-UHFFFAOYSA-N 156.225 1.781 0 30 ADAC NCc1occc2cccc1-2 201146822 JLZZAQNXDJHJSB-UHFFFAOYSA-N 147.177 1.843 0 30 ADAC O=C(O)C[C@H]1CCCCCO1 238649053 YPVSNSDNEZOPNV-SSDOTTSWSA-N 158.197 1.420 0 30 ADAC C[C@]1(O)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C[C@H]1O 256411096 DEBPKBTUBBZEPB-WUFAPUTGSA-N 196.290 1.554 0 30 ADAC C1CCC(C[C@@H]2CCN2)C1 306752689 OFEACPPHQZQGQI-VIFPVBQESA-N 139.242 1.929 0 30 ADAC CC1(C)CC[C@@H](CC(=O)O)OC1 642882439 ZTRIBNICXAFAST-ZETCQYMHSA-N 172.224 1.666 0 30 ADAC CC(C)CNC(=S)NC(C)(C)C 3086641 PCALZDQZHFEFSD-UHFFFAOYSA-N 188.340 1.905 0 30 ADAC CC(C)OP(=O)(N1CC1)N1CC1 5760901 LSHNBTIIPPKGFE-UHFFFAOYSA-N 190.183 1.151 0 30 ADAC N[C@@H](C1CC1)[C@H]1CCCCO1 17764647 MZAXHGASPQPTNW-BDAKNGLRSA-N 155.241 1.293 0 30 ADAC Oc1cc(F)cc2c1OCCC2 38324920 AMYGYIUURUIYFA-UHFFFAOYSA-N 168.167 1.856 0 30 ADAC N[C@H]1CCC[C@H](c2ncc[nH]2)C1 39132726 XYUIQMMADDPZLD-YUMQZZPRSA-N 165.240 1.395 0 30 ADAC Cn1nccc1[C@@H]1CCC(=O)C1 70738504 CHLJFPQWWZRSPD-SSDOTTSWSA-N 164.208 1.257 0 30 ADAC Cc1ccc(-n2cc(N)nn2)cc1 74309216 ZYCFPZOFGWZALJ-UHFFFAOYSA-N 174.207 1.158 0 30 ADAC in-vitro Cc1cc([C@H](C)N)on1 82836016 QOXLPKTUHRZSFV-YFKPBYRVSA-N 126.159 1.003 0 30 ADAC CN1CC[C@H](CO)[C@@H]1c1ccccc1 95828860 FVFQEFPFNMSBAB-NEPJUHHUSA-N 191.274 1.672 0 30 ADAC C[C@H]1C[C@@H](C)[C@@H]1C(=O)O 104713874 SVZPBNNIXYMEPB-FMCRUOTFSA-N 128.171 1.363 0 30 ADAC CCOC12CCC(N)(CC1)C2 2265385635 UKQAKEWXDNMYHL-UHFFFAOYSA-N 155.241 1.437 0 30 ADAC NCCc1cnc2ccccc2n1 1605920 FNVGCOMSVYRUEQ-UHFFFAOYSA-N 173.219 1.131 0 30 ADAC C=COC(=O)N1CCCC1 39087348 ZXZIAYPVRIZYNZ-UHFFFAOYSA-N 141.170 1.362 0 30 ADAC COC(=O)[C@]1(C)[C@H]2C=C[C@]21C 39087733 FFHFWUYSIHEVKH-ZQARSLAVSA-N 152.193 1.372 0 30 ADAC C1C[C@@]2(CCSC2)CN1 51955337 OCRHRSROOZDUMT-SSDOTTSWSA-N 143.255 1.103 0 30 ADAC Cc1cc(-c2cccnc2)n(C)n1 78322237 ICBQQZKYADSVRS-UHFFFAOYSA-N 173.219 1.791 0 30 ADAC CC1(C)C[C@@H](N)CS1 82411003 QNYDGBPGJHCPDX-RXMQYKEDSA-N 131.244 1.229 0 30 ADAC C[C@H](O)c1cccc2c1OCO2 88189881 DGOCRYHPEUOUCO-LURJTMIESA-N 166.176 1.469 0 30 ADAC in-vitro Cc1ccn(C)c1 88189913 CTWQGTOWGFCWNW-UHFFFAOYSA-N 95.145 1.334 0 30 ADAC OCC[C@H](O)c1cccnc1Cl 95078824 UOMNTRYDKIYTMR-ZETCQYMHSA-N 187.626 1.151 0 30 ADAC in-vitro CC(C)(C)c1coc(CO)n1 98096502 ZGOBTGZHSWTVAW-UHFFFAOYSA-N 155.197 1.464 0 30 ADAC in-vitro COC(=O)N1C=C(C)[C@@H]2C=C[C@H]21 195762844 QERRWDKLKOCOJQ-JGVFFNPUSA-N 165.192 1.527 0 30 ADAC FC(F)(F)c1nc(C2CC2)no1 224821112 QKFJNPQKPAHMRW-UHFFFAOYSA-N 178.113 1.966 0 30 ADAC COC(=O)CC[C@@H]1CCCCNC1 261008145 VLLNVZLHARKYMP-VIFPVBQESA-N 185.267 1.329 0 30 ADAC CC1(CC(F)F)CNC1 306644494 ZTPRNIWKWQLXCL-UHFFFAOYSA-N 135.157 1.251 0 30 ADAC O=C(O)C1=CC=CCC1 3581297 APGFPQCBDNWQSB-UHFFFAOYSA-N 124.139 1.347 0 30 ADAC COc1ccc([C@H](C)ON)cc1 19728759 VXQNMQZALRGTNG-ZETCQYMHSA-N 167.208 1.647 0 30 ADAC CCOC(=O)[C@@]1(c2ccccc2)CO1 34615087 ZOOCDASTSAUTTG-NSHDSACASA-N 192.214 1.475 0 30 ADAC Cc1ncnc2sccc12 39052629 DHQZOCRPDGMHRT-UHFFFAOYSA-N 150.206 2.000 0 30 ADAC CC=C=C[C@](C)(O)C(C)=O 39069015 LKMAEVQCRIRHRS-DWHDZERNSA-N 140.182 1.058 0 30 ADAC Nc1ccc2ccccn12 39078003 ZKHXJOSLFPUSJY-UHFFFAOYSA-N 132.166 1.522 0 30 ADAC CCC(=N)N1CCN(CC)CC1 39082769 DGHVBELJZLKRJB-UHFFFAOYSA-N 169.272 1.011 0 30 ADAC COC(=O)C1=C(C)C=CCC1 39087723 ZVEDREUHBRZJQY-UHFFFAOYSA-N 152.193 1.826 0 30 ADAC Clc1ccc([C@H]2CCNC2)nc1 82394682 SSNXXKOFKRCATL-ZETCQYMHSA-N 182.654 1.812 0 30 ADAC COc1cnc2nc(N)sc2c1 89229433 DZCQNDZASQTBHA-UHFFFAOYSA-N 181.220 1.282 0 30 ADAC C[C@H]1CNc2c(N)cccc21 536952327 BXLIZFJXBSLUIY-LURJTMIESA-N 148.209 1.798 0 30 ADAC CN1CCC[C@H]1[C@@H]1CN2CCC1CC2 3624587 XHBGHNMVPQNIHV-NEPJUHHUSA-N 194.322 1.422 0 30 ADAC Cc1ccc([C@@H](C)N)cc1N 11920648 OYVZYIJAXIICPA-SSDOTTSWSA-N 150.225 1.597 0 30 ADAC c1ccc(OCc2ncc[nH]2)cc1 31560399 JMZUTNMUXBNVPD-UHFFFAOYSA-N 174.203 1.989 0 30 ADAC N[C@@H]1CCN(c2ccccc2F)C1 33426877 AYYDBSMIDLAYJS-MRVPVSSYSA-N 180.226 1.363 0 30 ADAC in-vitro O=C1CCC(N2CCCC2)CC1 34120905 RDGIABKZGSKWCC-UHFFFAOYSA-N 167.252 1.594 0 30 ADAC CO[C@H](CN)C(C)(C)C 43295193 PXFYXXAOUOLMSQ-ZCFIWIBFSA-N 131.219 1.006 0 30 ADAC in-vitro Cn1ccnc1[C@H]1CCCC(=O)C1 70737779 AWGHPQAZHCPYFZ-QMMMGPOBSA-N 178.235 1.647 0 30 ADAC in-vitro C1C[C@@H]2C[C@@H]2CCN1 82411824 OVALKVVPPLZZRD-KNVOCYPGSA-N 111.188 1.006 0 30 ADAC COC(=O)c1cnc2ccccn12 89201125 YVJSLNDWTLBCMI-UHFFFAOYSA-N 176.175 1.121 0 30 ADAC C[C@@H](N)c1cnc(Cl)s1 204834394 HTYCVTSICUIIBN-GSVOUGTGSA-N 162.645 1.816 0 30 ADAC O=C(O)[C@@H]1C[C@H]2[C@@H]1[C@H]1CC[C@H]12 307471468 XPDDLZIGJLBBMJ-UOLFYFMNSA-N 152.193 1.363 0 30 ADAC CC(C)(C)CC[C@](C)(N)c1nn[nH]n1 379494992 XLPNOSMXAAGNNH-VIFPVBQESA-N 197.286 1.200 0 30 ADAC O[C@H]1C[C@H](Oc2ccccc2)C1 390822188 OYYBVSIQKPPMFB-CZMCAQCFSA-N 164.204 1.589 0 30 ADAC COC[C@H](O)c1ccccc1 32133951 DGDIVLMPQVYVGW-VIFPVBQESA-N 152.193 1.366 0 30 ADAC CCC[C@@H](O)C[C@@H](O)CC 33966021 WYNVIVRXHYGNRT-JGVFFNPUSA-N 146.230 1.308 0 30 ADAC CC(=O)c1cc(Cl)c[nH]1 34623357 MMQJWKWFBJPRFK-UHFFFAOYSA-N 143.573 1.871 0 30 ADAC CC[C@H](C)/C=C/C(=O)O 44201106 QDYRHGGXBLRFHS-OVCGOVNKSA-N 128.171 1.673 0 30 ADAC COc1ccc(O)c(Cl)n1 95630945 AFDFZFATXKCOJH-UHFFFAOYSA-N 159.572 1.449 0 30 ADAC C[C@H](CO)N[C@@H]1CCC[C@H]1C 135073702 WJBWJFQYURMFSU-IWSPIJDZSA-N 157.257 1.145 0 30 ADAC O=C(O)C1CC[C@@H]2C[C@H]2CC1 238598745 SYZCVZHKNRHROQ-HTQZYQBOSA-N 154.209 1.897 0 30 ADAC Cc1ccc([C@H]2CCON2)cc1 258451599 FYXXPFUAWLJILO-SNVBAGLBSA-N 163.220 1.961 0 30 ADAC NCC1(C(F)F)CCOCC1 306430211 RDAXULRKPAXBLP-UHFFFAOYSA-N 165.183 1.007 0 30 ADAC C[C@H]1CCC[C@H](C)N1N=O 5751963 MDOIIQGEWWYGKD-BQBZGAKWSA-N 142.202 1.931 0 30 ADAC Cc1ccc(NC(N)=S)cc1N 33488737 FTVOPDHBECLLNB-UHFFFAOYSA-N 181.264 1.233 0 30 ADAC CC(=O)N1C=CC2=CC=CC[C@H]21 39071147 QSHKPHJJQQCBDK-SNVBAGLBSA-N 161.204 1.617 0 30 ADAC CCCC1=N[C@H](C)[C@H](C(C)=O)O1 39072577 DDSBXQBIWODFTF-HZGVNTEJSA-N 169.224 1.561 0 30 ADAC COC(=O)N1C=CC=CC=N1 39087685 GIHODXXNWIRGMT-UHFFFAOYSA-N 152.153 1.124 0 30 ADAC CC[C@]1(C)CNC[C@@](C)(CC)N1 39113820 ZUPOYVQBLQLNMI-NXEZZACHSA-N 170.300 1.517 0 30 ADAC O[C@@H]1CCC[C@@H](C2CCOCC2)C1 70774279 KWGYQRYXKBCITJ-GHMZBOCLSA-N 184.279 1.964 0 30 ADAC O[C@]12C[C@H]1CN(Cc1ccccc1)C2 71790435 WAYNFUALTYDWRJ-RYUDHWBXSA-N 189.258 1.253 0 30 ADAC Cc1ccc2c(c1)NCCN2C 82404769 DMDDKWCMXYOTBQ-UHFFFAOYSA-N 162.236 1.857 0 30 ADAC CC(C)c1n[nH]c2ncnc(N)c12 89222319 OGZZORNTKZLPBD-UHFFFAOYSA-N 177.211 1.059 0 30 ADAC Fc1cccc2oncc12 95830892 WIJSJASAYRSKBG-UHFFFAOYSA-N 137.113 1.967 0 30 ADAC COC(=O)[C@@H](OC)C1CCCCC1 138248956 SKLGNCQPZXKZIP-VIFPVBQESA-N 186.251 1.755 0 30 ADAC CC(C)(C)[C@@H]1CCCC(=O)N1 140848034 VPJFQYSSWKAHEG-ZETCQYMHSA-N 155.241 1.701 0 30 ADAC CC(C)(O)CNC1CCCC1 5434601 FFUSVXMWLLKNGF-UHFFFAOYSA-N 157.257 1.290 0 30 ADAC C[C@H]1CC[C@@H](C)NC1 32161722 ICBFNPPCXPMCBP-NKWVEPMBSA-N 113.204 1.394 0 30 ADAC in-vitro C[C@@]1(C(=O)O)C=CCC1 32225773 HGSACGMRDLYHMZ-SSDOTTSWSA-N 126.155 1.427 0 30 ADAC CC(=O)CC(=O)CCC(C)C 33839964 WXXUVDCIAUPLNP-UHFFFAOYSA-N 156.225 1.971 0 30 ADAC C[C@@H](O)CCOCc1ccccc1 38338730 PPVYBGKNKMMISH-SNVBAGLBSA-N 180.247 1.974 0 30 ADAC C[C@@H]1C[C@H](C(=O)ON)[C@@H](C)CS1 39083495 GBNVGPUTCZSFLK-XVMARJQXSA-N 189.280 1.181 0 30 ADAC Cc1nc2c(nc1C)SCCN2 39114302 MAPJDIALKYBENZ-UHFFFAOYSA-N 181.264 1.611 0 30 ADAC CC[C@H](C)Oc1cc(CN)ccn1 48263501 GKQRPDYZKWKDRW-QMMMGPOBSA-N 180.251 1.718 0 30 ADAC in-vitro Nc1cccc(Cc2c[nH]cn2)c1 104397971 UPHNYQZOJVXYOF-UHFFFAOYSA-N 173.219 1.583 0 30 ADAC CC(C)c1cc(Cl)n[nH]c1=O 204222999 JGOJUTMVCUKCLZ-UHFFFAOYSA-N 172.615 1.547 0 30 ADAC C=Cc1ccc2c(c1)CNC2 707965507 YMWCTWXUAQONNQ-UHFFFAOYSA-N 145.205 1.933 0 30 ADAC C=COC(=O)/C=C/C=C/C 2522804 ZHIUCPNDVATEDB-TWTPFVCWSA-N 138.166 1.805 0 30 ADAC CC(=O)OCCOc1cccc(O)c1 5161395 ZYRWJVKYFMVBHB-UHFFFAOYSA-N 196.202 1.334 0 30 ADAC CNS(=O)(=O)C=Cc1ccccc1 6497716 GJRHGAJUWVQNSZ-UHFFFAOYSA-N 197.259 1.207 0 30 ADAC OC[C@@H]1CCCN1Cc1ccco1 11727366 AJMRZGKANCNDIY-VIFPVBQESA-N 181.235 1.236 0 30 ADAC in-vitro O=C1Cc2c(ccc(F)c2Cl)N1 38530178 PJTZNVWIFVMORN-UHFFFAOYSA-N 185.585 1.974 0 30 ADAC C[C@@H]1COc2cscc2O1 38863765 MXLYDTCSOHXFFA-RXMQYKEDSA-N 156.206 1.908 0 30 ADAC CCc1cc(O)cc(C=O)c1 39059189 SOSZJZOUVDHZLE-UHFFFAOYSA-N 150.177 1.767 0 30 ADAC C=COC(=O)c1cccnc1 39087605 JVOVNPWHZSYGPN-UHFFFAOYSA-N 149.149 1.382 0 30 ADAC C1=C[C@H]2CC(=C1)N1C=CC=CN21 39134055 QCEHLJOGHAARFA-VIFPVBQESA-N 158.204 1.772 0 30 ADAC C[C@@H](N)CCc1nccs1 39134503 HTCZKCNHMRQONZ-ZCFIWIBFSA-N 156.254 1.423 0 30 ADAC O=C(O)[C@@H]1C[C@H]1c1ccncc1Cl 49587159 BIPDSLYSTXXOEW-NKWVEPMBSA-N 197.621 1.923 0 30 ADAC CC[C@@H](N)COCC1CC1 50181447 OYJPARFVZHZRAW-MRVPVSSYSA-N 143.230 1.150 0 30 ADAC COCc1nsc(Cl)n1 71790737 MWIYXXRAXAJXAM-UHFFFAOYSA-N 164.617 1.338 0 30 ADAC in-vitro O=C1Cc2ccc(O)cc2C1 75538111 ROYXQDPCGSWTLM-UHFFFAOYSA-N 148.161 1.060 0 30 ADAC Brc1cn2cccnc2n1 82384695 YTNZKSZNNAKKRH-UHFFFAOYSA-N 198.023 1.492 0 30 ADAC C[C@H]1CNC[C@@H]1C(=O)OC(C)(C)C 82558405 VIKTZZKIYNNAAO-YUMQZZPRSA-N 185.267 1.184 0 30 ADAC CC1(C)CN([C@H]2CCCNC2)C1 86678690 JTTJMYQAUWNMJC-VIFPVBQESA-N 168.284 1.080 0 30 ADAC CCN1C[C@@H](C(=O)O)c2ccccc21 87655582 QWYZRQZJEYQYGJ-SECBINFHSA-N 191.230 1.695 0 30 ADAC O[C@H]1COC2(CCCCC2)C1 139501406 RSNSZCNWYDKPMG-MRVPVSSYSA-N 156.225 1.471 0 30 ADAC CC(F)(F)C1(CO)CC1 213579559 PVFPDSRMPPVUQJ-UHFFFAOYSA-N 136.141 1.414 0 30 ADAC NC[C@H]1CC2(CCCC2)CO1 536958974 VCZZDWBQSDIVTP-MRVPVSSYSA-N 155.241 1.294 0 30 ADAC C[C@H]1CC(=O)[C@H]2CCCN1C2 4958306 SNLYIFMHBQBETK-YUMQZZPRSA-N 153.225 1.060 0 30 ADAC COc1cc(C)c(O)cc1O 21987950 JUVBQNZOSSOEHM-UHFFFAOYSA-N 154.165 1.415 0 30 ADAC Cc1oc(N)nc1C1CC1 23882165 LLWBESVDTZOXFN-UHFFFAOYSA-N 138.170 1.443 0 30 ADAC CC1=CCCC[C@@H]1N 34265426 UOADZOTZRYGAKT-ZETCQYMHSA-N 111.188 1.444 0 30 ADAC COc1ccc(NC#N)cc1 34566800 QQESBGXIUZCUIM-UHFFFAOYSA-N 148.165 1.588 0 30 ADAC in-vitro O=S(=O)(O)c1c[nH]c2ccccc12 37632681 MBGDTSHOGKMEKH-UHFFFAOYSA-N 197.215 1.415 0 30 ADAC CC/C(C)=C1/N=C(C)OC1=O 39057672 QFHPNBOTKLKXMJ-FNORWQNLSA-N 153.181 1.646 0 30 ADAC CC(=O)CC[C@H](C)[C@@H](C)O 39069405 JTPMVCMMYOHLGD-POYBYMJQSA-N 144.214 1.373 0 30 ADAC COC(=O)c1cnc(SC)c(N)c1 39084562 CFQKPRDVGJPYBI-UHFFFAOYSA-N 198.247 1.172 0 30 ADAC O=C(Nn1ccnc1)c1ccccc1 39126273 VYECSAWGWABIIG-UHFFFAOYSA-N 187.202 1.267 0 30 ADAC CNC[C@@H](C)c1nccs1 41167301 QOUYVAVHXIFTNL-ZCFIWIBFSA-N 156.254 1.466 0 30 ADAC in-vitro C[C@H]1CNCCN1c1ccc(F)cn1 54375408 AZVFVDFEACKOBF-QMMMGPOBSA-N 195.241 1.019 0 30 ADAC NC[C@@H]1CC[C@](O)(C(F)(F)F)C1 107460244 CABSTXAWASUBNA-PHDIDXHHSA-N 183.173 1.039 0 30 ADAC CCCc1cocn1 113583160 KXNBJIMFMYZHQS-UHFFFAOYSA-N 111.144 1.627 0 30 ADAC Cc1cncc2c(C=O)c[nH]c12 14986189 LHORUEFKJJLEMR-UHFFFAOYSA-N 160.176 1.684 0 30 ADAC Nc1ccccc1N1CCSCC1 20256817 VBEXUEUPXWSVIC-UHFFFAOYSA-N 194.303 1.822 0 30 ADAC O=C(F)C(F)=C(F)F 33505647 SJGGAMMXIZFWSF-UHFFFAOYSA-N 128.024 1.560 0 30 ADAC C[C@H](N)c1nc(C2CCCC2)no1 37756548 VGIMDPSRUOEZRT-LURJTMIESA-N 181.239 1.747 0 30 ADAC in-vitro CC(=O)C[C@@H]1CC[C@H](C)O1 39069167 LFLJIWZCYFSSHZ-YUMQZZPRSA-N 142.198 1.533 0 30 ADAC Cc1cc(Cl)ncc1CC(=O)O 44375127 GASLIEZNVCLWSL-UHFFFAOYSA-N 185.610 1.671 0 30 ADAC COc1cc(/C=C/C(=O)O)ccc1N 59159607 QGMNUFDKFDEQRV-HWKANZROSA-N 193.202 1.375 0 30 ADAC in-vitro COC(=O)C(C)(C)[C@@H]1CCCCN1 75576964 IFNYAMWYCKAWBV-QMMMGPOBSA-N 185.267 1.328 0 30 ADAC OCCc1ccnn1-c1ccccc1 75864514 SZQAPECSMHRYMF-UHFFFAOYSA-N 188.230 1.407 0 30 ADAC Cc1cc(C=C2CCNCC2)no1 78210758 IOFMFBPRDLHZKE-UHFFFAOYSA-N 178.235 1.750 0 30 ADAC CC(=O)Nc1cnc(Cl)cn1 96347637 XFGHFVDGSPMWCQ-UHFFFAOYSA-N 171.587 1.088 0 30 ADAC COC(=O)[C@@H]1CCCC[C@H](O)C1 107302091 ZHRDIMPOOMEFHY-SFYZADRCSA-N 172.224 1.101 0 30 ADAC CC(=O)c1n[nH]cc1Br 107349402 ODWUEEGAVLRFDJ-UHFFFAOYSA-N 189.012 1.375 0 30 ADAC O=C(O)[C@H]1C[C@]1(F)Br 137236978 VKMJVFKZHRAUSL-VVJJHMBFSA-N 182.976 1.152 0 30 ADAC O=C(Oc1ccccc1)[C@H]1CCCO1 232584349 FFACSENHYLWWQR-SNVBAGLBSA-N 192.214 1.771 0 30 ADAC OC1(c2ccc(Cl)cc2)COC1 258509821 FVCRXNWRCGCWNI-UHFFFAOYSA-N 184.622 1.558 0 30 ADAC CN1CC=C(c2ccccc2N)CC1 2583996 BRFNXNYQQYJJAQ-UHFFFAOYSA-N 188.274 1.988 0 30 ADAC CCOc1ccc(OCCNC)cc1 19094336 QVVNFISOVKFLRD-UHFFFAOYSA-N 195.262 1.684 0 30 ADAC COc1ccc([C@@H](OC)C(C)=O)cc1 21996663 PWNBVYGJTGJALE-NSHDSACASA-N 194.230 1.972 0 30 ADAC CCCN1C[C@H](C)N[C@H](C)C1 39113515 DRUWYDLLIVNUSA-DTORHVGOSA-N 156.273 1.079 0 30 ADAC O=CC(=O)c1ccccc1Cl 39233491 RWCJDLOXCINLFB-UHFFFAOYSA-N 168.579 1.722 0 30 ADAC c1cn2cnc3cc[nH]c3c2n1 45800786 WKUZWNQPTNIAAB-UHFFFAOYSA-N 158.164 1.211 0 30 ADAC CC(C)(C)CCC(=O)C(=O)O 58649700 XOBCNMHHIDUDSZ-UHFFFAOYSA-N 158.197 1.466 0 30 ADAC in-vitro CS[C@H]1CCC[C@H]1C(=O)O 62766669 MWERMNICRWLMSW-RITPCOANSA-N 160.238 1.603 0 30 ADAC in-vitro CC(C)=C(Br)CN 75545919 OQAHIYFCTDOCEG-UHFFFAOYSA-N 164.046 1.634 0 30 ADAC CC[C@H](C(=O)O)C(F)(F)F 82844897 XOXCOCDAUCEEMR-GSVOUGTGSA-N 156.103 1.660 0 30 ADAC FCCCn1cccc1 88027145 SAVKYOWIQLRVOW-UHFFFAOYSA-N 127.162 1.848 0 30 ADAC CC(C)c1ccc2c(c1)[C@@H](N)C(=O)N2 100480837 VDZMKTOVXQCCOL-SNVBAGLBSA-N 190.246 1.762 0 30 ADAC in-vitro CON[C@@H](C)c1csc(C)n1 132961231 SJHQWTVXXDOONU-YFKPBYRVSA-N 172.253 1.664 0 30 ADAC Nc1cncc(-c2nccs2)c1 142723340 VODVSLKHOBDNMG-UHFFFAOYSA-N 177.232 1.787 0 30 ADAC in-vitro O=C(O)[C@]1(Cl)CC1(F)F 204635736 JPXOCSNCMUTQGZ-GSVOUGTGSA-N 156.515 1.088 0 30 ADAC O=Cc1cnc2[nH]ncc2c1Cl 206097443 QXUXEDDUXBTELZ-UHFFFAOYSA-N 181.582 1.424 0 30 ADAC C[C@@H]1C[C@@H](C(=O)O)C1(C)C 212151087 HCJRIRTUDZNXJQ-RITPCOANSA-N 142.198 1.753 0 30 ADAC C1C[C@H]2C[C@H]3CCN2C[C@@H]13 256967627 TWOFOFACXZSZNH-HLTSFMKQSA-N 137.226 1.491 0 30 ADAC C1=CC2(CCC2)NC1 521399075 ZYRSVZURQXMPSI-UHFFFAOYSA-N 109.172 1.069 0 30 ADAC O[C@@H]1CC[C@@H]1C1CCC1 704054243 WVKAZOCZPOTQSY-HTQZYQBOSA-N 126.199 1.557 0 30 ADAC c1coc(CC2CNC2)c1 22157390 DSHHIBGQWQWUHT-UHFFFAOYSA-N 137.182 1.042 0 30 ADAC in-vitro c1ccc2c(c1)C[C@H]1CN[C@@H]21 38886216 SOMFMLLQFUJZLJ-WCBMZHEXSA-N 145.205 1.503 0 30 ADAC C[C@H]1CC=Nc2nccn21 39078180 IHGBZDUTWZYSBK-LURJTMIESA-N 135.170 1.550 0 30 ADAC Cc1cnc2cc(C)c(N)cc2n1 39113898 FCHSLXRJUGFKMY-UHFFFAOYSA-N 173.219 1.829 0 30 ADAC CN[C@H](CC(=O)O)Cc1ccccc1 74469275 XDYCCVBZZUKWFY-JTQLQIEISA-N 193.246 1.292 0 30 ADAC in-vitro CC(C)(C)C(=O)C[C@H]1CCCN1 86499558 JQEHPLLTYKAGFK-MRVPVSSYSA-N 169.268 1.744 0 30 ADAC N[C@@H]1CC[C@@H]1Cc1ccccc1 87935429 CEJQDVMQNLZNGH-GHMZBOCLSA-N 161.248 1.966 0 30 ADAC Cc1nc(C)c([C@@H](C)O)[nH]1 238381396 MRVSTXIBWSRNHV-RXMQYKEDSA-N 140.186 1.080 0 30 ADAC CC(=O)c1cnc(Cl)n1C 521399703 HUJURGAQWCZIQE-UHFFFAOYSA-N 158.588 1.276 0 30 ADAC C1C[C@H]([C@H]2CCNC2)C2(C1)OCCO2 2265364218 LWOXQGRULKQBHA-VHSXEESVSA-N 197.278 1.139 0 30 ADAC Cc1[nH]c(=O)n(C)c1-c1ccccc1 2015676 DSBAKUBEPYOCFX-UHFFFAOYSA-N 188.230 1.689 0 30 ADAC CC(C)[C@@H]1OCC[C@@H]2CON=C21 39104373 NTFKDXQGFYHDBA-APPZFPTMSA-N 169.224 1.434 0 30 ADAC C[C@@H]1Nc2ccccc2N(C)C1=O 39114021 GOCGHNZUYWQCRC-ZETCQYMHSA-N 176.219 1.463 0 30 ADAC Nc1cnoc1-c1ccccc1 39123961 NZGAQXMCAGAMNR-UHFFFAOYSA-N 160.176 1.924 0 30 ADAC CCCN(CCC)CCNC(C)=O 39126139 UIPXEECVPFVONT-UHFFFAOYSA-N 186.299 1.245 0 30 ADAC O=C(O)c1ncc2cc(Cl)ccn12 107318465 OJRDQXSCULBCPK-UHFFFAOYSA-N 196.593 1.686 0 30 ADAC CC(=O)Nc1ccc(C2CNC2)cc1 238112827 WHQGSUVZSRFFOC-UHFFFAOYSA-N 190.246 1.332 0 30 ADAC C[C@@H](O)[C@H]1C[C@H]2CC[C@H]1C2 238469716 BTAZDKRYLLXTRA-RYPBNFRJSA-N 140.226 1.803 0 30 ADAC CO[C@]1(CO)C[C@@H](C)C[C@@H](C)C1 725345013 SPPSGPBQWBQRSP-MYJAWHEDSA-N 172.268 1.820 0 30 ADAC Cn1cc(C2CC2)cn1 950757484 JLJCSGGXDCQAQH-UHFFFAOYSA-N 122.171 1.298 0 30 ADAC CC(=O)[C@@H]1C(=O)Nc2ccccc21 5434463 IHJYVWOJWNTHBB-VIFPVBQESA-N 175.187 1.311 0 30 ADAC O=C(O)C1CC(C2CC2)C1 21230296 HZOWHCJHYPNUPT-UHFFFAOYSA-N 140.182 1.507 0 30 ADAC CO[C@@H]1CC1(F)F 32224567 XLRLXCWYRALTOY-GSVOUGTGSA-N 108.087 1.040 0 30 ADAC CCn1ccc(OC)c1C=O 39062442 HIJWXNZARKQOIY-UHFFFAOYSA-N 153.181 1.329 0 30 ADAC CN(C)CC[C@@H]1CCC[C@H]1CCO 39112050 CITLBROBLSMYJB-QWRGUYRKSA-N 185.311 1.737 0 30 ADAC CC(C)CNc1ccncn1 40862883 PEOHFWWNBRKGIO-UHFFFAOYSA-N 151.213 1.545 0 30 ADAC NCc1cnc(C2CC2)o1 41166901 YZSLAVDUXCDFRL-UHFFFAOYSA-N 138.170 1.011 0 30 ADAC CO[C@@H](CN)C(C)(C)C 43295195 PXFYXXAOUOLMSQ-LURJTMIESA-N 131.219 1.006 0 30 ADAC in-vitro COc1cccc2cc[nH]c(=O)c12 71482367 NHQVJRHYYKAZIP-UHFFFAOYSA-N 175.187 1.537 0 30 ADAC Oc1coc2c(O)cccc12 100050745 MGKXFRSMTQMJDI-UHFFFAOYSA-N 150.133 1.844 0 30 ADAC CCOC(=O)c1ccnn1CCF 116153222 ZUEHOVNCJIAWBW-UHFFFAOYSA-N 186.186 1.029 0 30 ADAC O=C(O)[C@H]1COc2cc(F)ccc2O1 116419862 XQLQKAKONJDIRD-MRVPVSSYSA-N 198.149 1.050 0 30 ADAC C[C@@H]1CC2(CCC2)C(=O)N1 238481743 SBWIPEVIJJSOJY-ZCFIWIBFSA-N 139.198 1.065 0 30 ADAC C[C@@H]1CC[C@H](O)[C@@H]([C@H]2CCCN2)C1 238833285 AMGNTQDPJICVPK-DBIOUOCHSA-N 183.295 1.536 0 30 ADAC in-vitro CC[C@@]1(C)CC[C@H](C(=O)O)O1 306398024 KMUBQRDTJAQTGE-SVRRBLITSA-N 158.197 1.419 0 30 ADAC CN(N=O)C1CCCCC1 16892703 KZRHBQXJMQDNEZ-UHFFFAOYSA-N 142.202 1.932 0 30 ADAC CCCNc1ccc(C(=O)O)cn1 19844546 ZUOMBFMTDPEMAZ-UHFFFAOYSA-N 180.207 1.602 0 30 ADAC O=C1NCCC2=C1CCCC2 24634385 FILNPHNMSIBWEE-UHFFFAOYSA-N 151.209 1.377 0 30 ADAC CN1CCc2cccc(N)c2C1 34079954 PXAVAZKTFFJJEU-UHFFFAOYSA-N 162.236 1.257 0 30 ADAC Cn1c(-c2ccccc2)c[nH]c1=O 34120281 ZNQYIJSZNTVZTF-UHFFFAOYSA-N 174.203 1.380 0 30 ADAC in-vitro Cc1ccc(C(=O)C(C)(C)O)cc1 34587996 BYSOKMZMLYCWCZ-UHFFFAOYSA-N 178.231 1.949 0 30 ADAC C[C@@H](O)[C@H]1CC(c2ccccc2)=NO1 38312670 QKHZHBZGPDGOAG-LDYMZIIASA-N 191.230 1.560 0 30 ADAC CC(C)C[C@H](O)[C@H](C)C(=O)O 52259261 PCXUDLCCHUMCBM-BQBZGAKWSA-N 160.213 1.114 0 30 ADAC CC(C)(N)/C=C\Cl 80497668 FKZLEYGHXAHJMD-ARJAWSKDSA-N 119.595 1.476 0 30 ADAC NC[C@H]1CCOCC12CCC2 107399032 GLTFNYNQFSSZJJ-MRVPVSSYSA-N 155.241 1.152 0 30 ADAC CC(=NO)[C@H]1C[C@@H](CC(=O)O)C1(C)C 263599057 INCRTJCZZQLOSX-JGVFFNPUSA-N 199.250 1.974 0 30 ADAC CO[C@]1(CO)CCC[C@H](C)C1 307619789 ZGWBYBZVUHSTQZ-DTWKUNHWSA-N 158.241 1.574 0 30 ADAC Cc1ccnc(N)c1C(F)(F)F 958534180 DCAUXQDJLZKDJS-UHFFFAOYSA-N 176.141 1.991 0 30 ADAC C[C@@H](OC=O)c1ccccc1 1597294 RUDZCBJWUDOPTP-MRVPVSSYSA-N 150.177 1.921 0 30 ADAC endogenous,in-man C[C@H]1O[C@@H](O)c2ccccc21 39059169 GVZFPWCBUWAGHL-HZGVNTEJSA-N 150.177 1.769 0 30 ADAC C[C@@H](N)[C@H]1CCCN(C2CCC2)C1 69724548 QJHMDAYMKUALJA-ZJUUUORDSA-N 182.311 1.598 0 30 ADAC in-vitro CCOC(=O)C(F)(F)CC1CC1 75411854 GKQCAZRAOOHGOF-UHFFFAOYSA-N 178.178 1.985 0 30 ADAC in-vitro FC(F)(F)[C@H]1NCCn2cccc21 84349953 OAIGLRDMPQDWMN-ZETCQYMHSA-N 190.168 1.695 0 30 ADAC CC(=O)SC1CCOCC1 95642756 BYUNVFSCFPTRBA-UHFFFAOYSA-N 160.238 1.445 0 30 ADAC O[C@@H]1C=C[C@@H]2OC3(CCCCC3)O[C@@H]21 96030648 FYJRUPQDMJWTJJ-KXUCPTDWSA-N 196.246 1.362 0 30 ADAC CC1(C)[C@@H](F)[C@@H]1C(=O)O 141911152 ATFQQFQYKBNPLJ-DMTCNVIQSA-N 132.134 1.065 0 30 ADAC O=C1CN[C@@H]2CCCC[C@H]2C1 148400284 DQGKLGLVTJAOTF-IONNQARKSA-N 153.225 1.108 0 30 ADAC CCCN1CCN(C)C[C@H]1C 256011649 XQLAXVVLFHGZKQ-SECBINFHSA-N 156.273 1.032 0 30 ADAC CC(C)OCC[C@H](C)O 2007353 IVTACLGUUXBTMN-ZETCQYMHSA-N 132.203 1.182 0 30 ADAC in-vitro O=C(c1ccccc1)c1ccncn1 6095886 VJPPUSSPWUGUEM-UHFFFAOYSA-N 184.198 1.708 0 30 ADAC in-vitro C[C@H]1NC(=O)Nc2ccccc21 39213800 IFRDJPSZEQELJW-ZCFIWIBFSA-N 162.192 1.883 0 30 ADAC C[C@H]1COC2(CCCC2)CN1 57935322 WXJWYVXLSWTVJQ-QMMMGPOBSA-N 155.241 1.308 0 30 ADAC OCc1ncoc1-c1ccc(F)cc1 85942219 JVJANMNZYPSJMF-UHFFFAOYSA-N 193.177 1.973 0 30 ADAC CC1([C@]2(C)C[C@@H]2CO)CC1 88158406 YOOFKXBZIMIVHO-VXNVDRBHSA-N 140.226 1.805 0 30 ADAC COC(=O)[C@]12N=NC[C@@H]1C2(C)C 100205104 JSNTTWKRLLJLOB-SVGQVSJJSA-N 168.196 1.020 0 30 ADAC O=C(O)[C@@]1(F)CC=CCC1 104729036 FDGRWHMXZNVBFJ-SSDOTTSWSA-N 144.145 1.519 0 30 ADAC Cc1onc(Br)c1N 257831383 JPQPANOTZKEHBJ-UHFFFAOYSA-N 177.001 1.328 0 30 ADAC Cc1cn2ncnc(Cl)c2n1 575447698 JGDYGYWQQHLQEY-UHFFFAOYSA-N 168.587 1.086 0 30 ADAC CCCSCCC(=O)O 1586792 HQKDXOBEABPTGW-UHFFFAOYSA-N 148.227 1.604 0 30 ADAC Cn1cc([C@@H](N)c2ccccc2)cn1 34957655 NYHWTLWTRNKUJD-NSHDSACASA-N 187.246 1.468 0 30 ADAC in-vitro S=Nc1ccccn1 38433628 DXSAKQUYDKJCGJ-UHFFFAOYSA-N 124.168 1.444 0 30 ADAC Cc1ccc2[nH]c(C=O)nc2c1C 45820936 KRUPFSGDOXDDHU-UHFFFAOYSA-N 174.203 1.992 0 30 ADAC COC(=O)Cc1c(C)noc1Cl 45930319 JJJOJGNRPOPLCA-UHFFFAOYSA-N 189.598 1.352 0 30 ADAC C[C@@H](N)Cn1ncc2ccccc21 50525423 XDCXJPFHTLBKKS-MRVPVSSYSA-N 175.235 1.384 0 30 ADAC CC[C@H](C)CN(C)[C@@H]1CCNC1 51783039 SYUMTBRSXXQGDJ-VHSXEESVSA-N 170.300 1.326 0 30 ADAC COC(=O)c1cnc2c(c1C)CCN2 82388980 GSPSKAHLDXCLGK-UHFFFAOYSA-N 192.218 1.145 0 30 ADAC C[C@@H](O)c1cccc2c1OCO2 88189882 DGOCRYHPEUOUCO-ZCFIWIBFSA-N 166.176 1.469 0 30 ADAC in-vitro O=C(O)c1[nH]ncc1C1CCC1 212240703 VGPBGBOCQJEOHY-UHFFFAOYSA-N 166.180 1.375 0 30 ADAC c1ncc([C@H]2CCCO2)o1 606244733 ZLHXCXLICFKGCF-ZCFIWIBFSA-N 139.154 1.526 0 30 ADAC Oc1ccc(C2CNC2)cc1 3642181 NJWDUESJECNIPU-UHFFFAOYSA-N 149.193 1.079 0 30 ADAC CN(N=O)c1cccnc1 5140762 GOPFSGIKKZFUJK-UHFFFAOYSA-N 137.142 1.199 0 30 ADAC OC[C@H]1CCc2cccnc21 24317333 PPNGDQJBUHIUSW-MRVPVSSYSA-N 149.193 1.104 0 30 ADAC in-vitro C[C@@H](CCCCN)C[C@@H](C)CN 33506952 SQAPJTNHAUBTOP-VHSXEESVSA-N 172.316 1.736 0 30 ADAC CC1=C(C)[C@H]2N=C(N)S[C@H]2C=C1 38537138 IYXRZNYNXUYVCX-JGVFFNPUSA-N 180.276 1.691 0 30 ADAC Cc1cc(O)c2nccnc2c1N 39134306 YLDSUYZTFBDKMF-UHFFFAOYSA-N 175.191 1.226 0 30 ADAC CCc1scnc1C(=O)O 39134549 QIQDSRGAGHUIID-UHFFFAOYSA-N 157.194 1.404 0 30 ADAC C[C@H]1C[C@H](N)CC[C@H]1C 78724422 PKVFZJADFGHKEM-GJMOJQLCSA-N 127.231 1.770 0 30 ADAC in-vitro O=C(O)C1(c2cccnc2Cl)CC1 95094312 LOPQUZKJRRGULJ-UHFFFAOYSA-N 197.621 1.851 0 30 ADAC OC[C@@H]1C[C@@H]1C(F)(F)F 95629977 YZAYHNYHJCPNAR-IMJSIDKUSA-N 140.104 1.177 0 30 ADAC Brc1nccc2c1CNC2 95764366 ALBFMVKTTFUSDR-UHFFFAOYSA-N 199.051 1.447 0 30 ADAC Cn1cc(C(=O)O)nc1C(F)(F)F 108269233 VOFDQAKWLOEYHM-UHFFFAOYSA-N 194.112 1.137 0 30 ADAC C#Cc1ccc([C@H]2C[C@H]2C(=O)O)cc1 116498185 NOTUJGVXJQPVGG-GHMZBOCLSA-N 186.210 1.856 0 30 ADAC Cc1cnc(F)cc1F 238526638 NTDAVBRSYRUXLV-UHFFFAOYSA-N 129.109 1.668 0 30 ADAC CCOC(=O)CC[C@H]1CC[C@H](N)CC1 308273212 GXDMACATIQSXAV-MGCOHNPYSA-N 199.294 1.847 0 30 ADAC O=Cc1ccc2ccccn12 24551222 VECXNXBOZXLDBL-UHFFFAOYSA-N 145.161 1.752 0 30 ADAC COC(=O)[C@@H](O)Cc1ccccc1C 32008878 MUGDUYPNCNRHOE-JTQLQIEISA-N 194.230 1.071 0 30 ADAC CC(=O)Nc1cc(N)c(F)cc1O 34433130 OLAIURQIELNYCH-UHFFFAOYSA-N 184.170 1.072 0 30 ADAC Cn1c(N)nc2cccc(Cl)c21 36899015 SXLPXHZFEJYXBB-UHFFFAOYSA-N 181.626 1.809 0 30 ADAC in-vitro COCCNCCC(F)(F)F 49633206 ZSFXDEUEWARNDN-UHFFFAOYSA-N 171.162 1.175 0 30 ADAC Nc1ncnn1-c1ccccc1Cl 54404545 KJCHYTLXVUANBC-UHFFFAOYSA-N 194.625 1.503 0 30 ADAC C1CC([C@H]2CCN2)C1 82707478 LTIRPJWRMYGUAN-SSDOTTSWSA-N 111.188 1.148 0 30 ADAC N[C@@H](c1ccccc1)c1cnc[nH]1 88613766 JLSUNRBFULQCJT-JTQLQIEISA-N 173.219 1.458 0 30 ADAC in-vitro O=C1COCc2cc(Cl)cnc21 95763514 POQHTQOZUSMJAS-UHFFFAOYSA-N 183.594 1.448 0 30 ADAC Cn1cc(-c2ncc(O)s2)cn1 720947509 LJVSPWYMBWAVGE-UHFFFAOYSA-N 181.220 1.249 0 30 ADAC CC(=O)C1=NCCC[C@@H]1C 39068922 JVZLPEDBXLQRIU-LURJTMIESA-N 139.198 1.446 0 30 ADAC CCOC(=O)C1=C(C)C1(C)C 39087862 LRMKXSCOCAPOET-UHFFFAOYSA-N 154.209 1.906 0 30 ADAC C[C@@H]1CCC[C@@]1(C)CN 77260086 LOANGZHZONGGCT-SFYZADRCSA-N 127.231 1.771 0 30 ADAC C[C@@H]1CC(=O)C[C@H](C2CC2)N1 82407296 URHLGVNKVAEGGV-HZGVNTEJSA-N 153.225 1.106 0 30 ADAC COCc1ccc([C@@H]2CCCN2)o1 95829713 XOLJHWDJSWBMSK-VIFPVBQESA-N 181.235 1.851 0 30 ADAC in-vitro Cn1cnc2cccc(F)c2c1=N 100380247 LAJYDMNSOKYRTB-UHFFFAOYSA-N 177.182 1.192 0 30 ADAC COc1cccc([C@H](O)CF)c1 219427113 DQZYETDYEPKNBS-SECBINFHSA-N 170.183 1.698 0 30 ADAC COC(=O)[C@@H]1CCC[C@@H](O)CC1 257837613 LIRAWKPKNNUTME-HTQZYQBOSA-N 172.224 1.101 0 30 ADAC CC1(C)[C@@H](C(=O)O)[C@@H]1C1CCOCC1 300800025 AGSCBEZWZFJUAP-DTWKUNHWSA-N 198.262 1.770 0 30 ADAC CN(C)c1ccc(C(C)(C)CN)cn1 307542122 YQRJGCPXFVYGIA-UHFFFAOYSA-N 193.294 1.384 0 30 ADAC Nc1nc2cc(F)c(F)c(F)c2[nH]1 725343522 KEMGNVQCRDBRRA-UHFFFAOYSA-N 187.124 1.562 0 30 ADAC CCN1C[C@@H]2CCCC[C@H]2C1=O 5851994 CXNXIANFHSQCEO-DTWKUNHWSA-N 167.252 1.655 0 30 ADAC CC(C)[C@@](C)(O)[C@@H](O)c1ccco1 32183012 YJQVIFLHJBEYBL-VHSXEESVSA-N 184.235 1.720 0 30 ADAC CNc1nc2ccccc2nc1S 33823813 YAWXXIUFHZKRIW-UHFFFAOYSA-N 191.259 1.960 0 30 ADAC C1=NCSc2cnccc21 39051771 ZGOLORIZFYHUSW-UHFFFAOYSA-N 150.206 1.564 0 30 ADAC O=Cc1c(O)ccc2occc12 39136400 GVGJOILGRQOAHK-UHFFFAOYSA-N 162.144 1.951 0 30 ADAC CCONCc1ccccc1 70286892 GZFYXELLCJAYIK-UHFFFAOYSA-N 151.209 1.728 0 30 ADAC in-vitro COc1cncc([C@H]2CCNC2)c1 74305991 JKNVMJJHDIDTTH-QMMMGPOBSA-N 178.235 1.167 0 30 ADAC C1CC(O[C@H]2CCCNCC2)C1 82667274 PYRVDDPGOVAREQ-JTQLQIEISA-N 169.268 1.698 0 30 ADAC CCc1cncc(C(C)=O)n1 95934620 NMVNYKQLVLOYTC-UHFFFAOYSA-N 150.181 1.242 0 30 ADAC OC[C@@H]1C[C@@]12CC2(F)F 220381602 ZAVLRGAJDPFMOR-CRCLSJGQSA-N 134.125 1.024 0 30 ADAC C[C@@H](O)[C@@H]1CC12CC2 306647179 FOFWWMQHIRRUNX-RITPCOANSA-N 112.172 1.167 0 30 ADAC CC(C)[C@@H]1C[C@H](N2CCCC2)CN1 725268737 JBZLNGXUMKLACU-QWRGUYRKSA-N 182.311 1.469 0 30 ADAC COC(=O)[C@@H]1C(O)=C(C)C(=O)C[C@@H]1C 402287 GRUZVKBJCPADAL-XNCJUZBTSA-N 198.218 1.217 0 30 ADAC CN[C@@H]1CCC[C@H]1C 6250186 MEDVLGKKCCKQAO-RNFRBKRXSA-N 113.204 1.394 0 30 ADAC Nc1ccc([S@](=O)C(F)F)cc1 13014946 UZTPYPWZQDZXCR-GFCCVEGCSA-N 191.202 1.599 0 30 ADAC in-vitro Nc1cc(O)c2cc[nH]c2c1 14983283 QCQWXAVDEPECFJ-UHFFFAOYSA-N 148.165 1.456 0 30 ADAC CC/C=C/CCC(=O)O 15272618 KFXPOIKSDYRVKS-ONEGZZNKSA-N 128.171 1.817 0 30 ADAC CN[P@]1(=O)CC[C@H](C)O1 38803646 MPEREZVMCUMRRS-CDUCUWFYSA-N 149.130 1.208 0 30 ADAC NCC[C@@H]1OCCc2ccccc21 70561868 YLNMRYQXJHZILH-NSHDSACASA-N 177.247 1.649 0 30 ADAC Clc1nncn1Cc1ccccc1 71052917 NAVQHWPEKVOZQS-UHFFFAOYSA-N 193.637 1.980 0 30 ADAC C[C@@H](C(=O)O)n1cc2c(n1)CCCC2 75596601 IFGBSYAZXYYDHK-ZETCQYMHSA-N 194.234 1.408 0 30 ADAC CC(C)C[C@@]1(C)CNCCO1 83471147 UTPWWLLVKLQVQD-VIFPVBQESA-N 157.257 1.411 0 30 ADAC C1=Cn2c(nc3ccccc32)C=NC1 95923115 YFAGAZPWGUEYFQ-UHFFFAOYSA-N 183.214 1.940 0 30 ADAC C1=C2CC(=C1)c1[nH]cnc12 100107449 VGOIVFUPCSQYJJ-UHFFFAOYSA-N 130.150 1.594 0 30 ADAC Cc1cccc(F)c1N1CCNCC1 123918058 NQSRMKLUSQJEOB-UHFFFAOYSA-N 194.253 1.544 0 30 ADAC CCc1ccc(CO)c(F)c1 203722073 XQSPTOHTZADBNC-UHFFFAOYSA-N 154.184 1.880 0 30 ADAC CC(C)Oc1ccc2c(N)n[nH]c2c1 205504324 SNRASIDEDGPZCA-UHFFFAOYSA-N 191.234 1.932 0 30 ADAC CC(C)c1cccc(C(N)=S)n1 238162076 SJNLPLYSKCEGJM-UHFFFAOYSA-N 180.276 1.839 0 30 ADAC CNC1CCC2(CC1)C[C@@H]2C(=O)O 306734795 VENVQSWMKGZHHU-CCNFQMFXSA-N 183.251 1.239 0 30 ADAC CC[C@H](F)C(=O)OC(C)C 2000441 SIKPUIVEAYEIBW-LURJTMIESA-N 148.177 1.686 0 30 ADAC [O-][n+]1ccc(Cl)cc1Cl 34216194 YRHODESFUHUABO-UHFFFAOYSA-N 163.991 1.627 0 30 ADAC CCCC[C@@H]1CNC(=O)C1 34241963 XERCUZVKEPHPQL-ZETCQYMHSA-N 141.214 1.313 0 30 ADAC COc1ccc(-n2ccnc2)cn1 38363213 XVKDOSFMRFFMNA-UHFFFAOYSA-N 175.191 1.276 0 30 ADAC Cn1ccc2ccn(C)c21 39078106 OZDMHXGPACZAQK-UHFFFAOYSA-N 134.182 1.517 0 30 ADAC CC(C)Cc1c[nH]nc1N 43375445 IJRZDFOKRLTYKO-UHFFFAOYSA-N 139.202 1.190 0 30 ADAC NCCCOc1cccc(C(=O)O)c1 70234428 XDPBAEWQFCPLMF-UHFFFAOYSA-N 195.218 1.112 0 30 ADAC O=C(O)[C@H]1CCC[C@H]1n1cccc1 74305344 HUYGBGAIUUZRFX-DTWKUNHWSA-N 179.219 1.914 0 30 ADAC Oc1ccnc(Cl)c1O 95761830 ZKYWJBVJMNKTSP-UHFFFAOYSA-N 145.545 1.146 0 30 ADAC CCc1nc2nccc(C(=O)O)c2[nH]1 116813132 XOKCNQPFTUEYPL-UHFFFAOYSA-N 191.190 1.219 0 30 ADAC NC(=O)NCC1CCC(F)(F)CC1 306997033 UXLYOZIDNBUWLX-UHFFFAOYSA-N 192.209 1.480 0 30 ADAC CC(C)(C)OC(=O)c1cc(CN)on1 314560896 DTKMQUVZCPKULN-UHFFFAOYSA-N 198.222 1.089 0 30 ADAC Cc1nn(C)c2nc(Cl)cc(O)c12 692043308 MYQAKDJIPSBOJQ-UHFFFAOYSA-N 197.625 1.636 0 30 ADAC CC(C)OC[C@@H](C)OC[C@@H](C)O 5760881 FWYJECFVUAJCPF-RKDXNWHRSA-N 176.256 1.197 0 30 ADAC COc1cc(O)cc2oc(=O)ccc12 13481528 IFIRYJJHHOCCHT-UHFFFAOYSA-N 192.170 1.507 0 30 ADAC biogenic CCc1ncnc2[nH]ccc12 21017796 FUBXTUCEVUALIV-UHFFFAOYSA-N 147.181 1.520 0 30 ADAC CC(=O)N1C=CSC1(C)C 39070531 SZGCWAUMAYVOSW-UHFFFAOYSA-N 157.238 1.789 0 30 ADAC O=C1CCCC[C@@H]1Cc1cnc[nH]1 39133278 QXAHZSLGAPIVPS-MRVPVSSYSA-N 178.235 1.712 0 30 ADAC CC1(C)C(=O)Nc2ccc(CN)cc21 62200673 RWUAYLKEKOTORC-UHFFFAOYSA-N 190.246 1.375 0 30 ADAC in-vitro CC(C)(C)[C@@H]1C[C@H](O)CCO1 69850639 FKIAORYWWSODLH-SFYZADRCSA-N 158.241 1.572 0 30 ADAC CCO[C@@H]1CCC[C@@H](O)C1 86603363 VMIHDEMXNIQISM-HTQZYQBOSA-N 144.214 1.326 0 30 ADAC c1nc2c3c[nH]c2cc1C3 100218299 BWEVGBYACZENCW-UHFFFAOYSA-N 130.150 1.467 0 30 ADAC COC(=O)C1CCC(CCN)CC1 108370428 TZBBXXCZSXUCSC-UHFFFAOYSA-N 185.267 1.315 0 30 ADAC Cc1nc(Br)co1 142357692 KBTACCRQDCKTJZ-UHFFFAOYSA-N 161.986 1.746 0 30 ADAC CCOC(CC(C)=O)OCC 4299151 MLNXBDIOCRSFNI-UHFFFAOYSA-N 160.213 1.365 0 30 ADAC OCC[C@@H]1C[C@H]2CC[C@@H]1C2 18617658 KCJSRRQHLVFCEM-DJLDLDEBSA-N 140.226 1.805 0 30 ADAC C#CCC[C@@H]1CCCCO1 34165257 KCGHAXIESNPEAP-SECBINFHSA-N 138.210 1.969 0 30 ADAC Nc1cc2c(cc1S)OCCO2 37181224 RRZPPNDZKBZHIB-UHFFFAOYSA-N 183.232 1.329 0 30 ADAC in-vitro Cc1cc(Cl)nc(F)n1 39052421 XKXXKBIEVYZBNP-UHFFFAOYSA-N 146.552 1.578 0 30 ADAC CCCc1cnc(N)cn1 44117285 IJZFDJSHXBBULN-UHFFFAOYSA-N 137.186 1.011 0 30 ADAC O=C(O)CCCC[C@H]1CCCCN1 57348865 CAIJQWCJQJVHMD-VIFPVBQESA-N 185.267 1.774 0 30 ADAC O=C(O)[C@@H]1CN[C@@H](c2ccccc2)C1 82889396 ZOLFKBOSDHKUFU-VHSXEESVSA-N 191.230 1.422 0 30 ADAC COC(=O)N1C(C)=C[C@H]2C=C[C@@]21C 223551268 ZMXGWQBCKVRUAC-SCZZXKLOSA-N 179.219 1.917 0 30 ADAC OCc1ccc(OC2CC2)cc1F 404114442 KGLCMKPWFQRDEU-UHFFFAOYSA-N 182.194 1.859 0 30 ADAC c1ncc(C2CCOCC2)o1 606245054 YBXIOGOVIYOCRD-UHFFFAOYSA-N 153.181 1.569 0 30 ADAC N[C@H]1CCCN(c2ccccc2F)C1 33426945 VMHIFSCPQPEEDU-VIFPVBQESA-N 194.253 1.753 0 30 ADAC in-vitro COC(=O)c1ccc([S@](C)=O)cc1 34224343 DZWCSSHXJQPVSW-CYBMUJFWSA-N 198.243 1.211 0 30 ADAC in-vitro O=C(CF)c1ccccn1 34454809 GSLJELNDITYNEQ-UHFFFAOYSA-N 139.129 1.234 0 30 ADAC CCCc1cc(N)no1 39612498 ZAXLZOMDJAHIOV-UHFFFAOYSA-N 126.159 1.209 0 30 ADAC Fc1cc(F)c2c(c1)CCNC2 44137613 XJNWOYKUWYLBSL-UHFFFAOYSA-N 169.174 1.611 0 30 ADAC in-vitro C[C@@H]1CC[C@@](C)(C(=O)O)C1 77260355 MNBGIYKPOPYYSB-HTRCEHHLSA-N 142.198 1.897 0 30 ADAC in-vitro CC1(C)[C@@H](C(F)F)[C@H]1C(=O)O 77946189 WYYCRGGVHHJTTI-DMTCNVIQSA-N 164.151 1.608 0 30 ADAC CC(=O)CCC(F)F 86352480 DQIKUJQMKMSQMO-UHFFFAOYSA-N 122.114 1.621 0 30 ADAC in-vitro CC(C)(COCC(F)F)C(=O)O 96034582 VVASOELIBISSTJ-UHFFFAOYSA-N 182.166 1.379 0 30 ADAC in-vitro CCOC(=O)C1(CC(=O)O)CCC1 96300979 MPGWAENNQRIXRW-UHFFFAOYSA-N 186.207 1.195 0 30 ADAC in-vitro CCOC(=O)[C@H](C)c1ncc[nH]1 148702197 ALOGOOFIMJJSTG-ZCFIWIBFSA-N 168.196 1.076 0 30 ADAC COC(=O)C(C)(C)CC1CC1 205336406 XSEDIONFCLUHGU-UHFFFAOYSA-N 156.225 1.986 0 30 ADAC Cc1cc(N)c(C)c(C)c1O 1596906 OZIFWVTUTMBIOH-UHFFFAOYSA-N 151.209 1.900 0 30 ADAC in-vitro CCc1ccc(CN)nc1 19089458 MSBCLZATKZFKNU-UHFFFAOYSA-N 136.198 1.103 0 30 ADAC CC(=O)[C@@]1(C)C=C1C 39067005 JEEZNFTUCCXEPZ-ZETCQYMHSA-N 110.156 1.542 0 30 ADAC Oc1ccccc1[C@@H]1CCNC1 71482731 DFLVWVRCXSEXOY-MRVPVSSYSA-N 163.220 1.469 0 30 ADAC Oc1ccc2c(c1)COCCN2 82851299 BOCLTSDVWWJRAM-UHFFFAOYSA-N 165.192 1.334 0 30 ADAC CC1=[N+]([O-])[C@@H](C)[C@H](C)N(O)C1(C)C 100283865 FSBCMDYEKJICND-BQBZGAKWSA-N 186.255 1.218 0 30 ADAC COc1ccccc1[C@H](N)CF 107121957 OKMODPAAABCSNH-MRVPVSSYSA-N 169.199 1.665 0 30 ADAC COC1(C(=O)O)C[C@@H](C)C[C@H](C)C1 148540226 FWGPCZVRPOMYDY-YUMQZZPRSA-N 186.251 1.912 0 30 ADAC CCN1CCCC[C@@]12CCNC2 211344265 DBCCAJGQZGXNOS-JTQLQIEISA-N 168.284 1.224 0 30 ADAC C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)NC1 222971394 PDSJFYHRFYOAKW-BDAKNGLRSA-N 199.294 1.716 0 30 ADAC CN(C)[C@H]1CC[C@H](CN)CC1 306319514 AQRWDLOWHDZKAQ-KYZUINATSA-N 156.273 1.066 0 30 ADAC CCCCCCC1OCC(O)CO1 5511592 ZIWLHBBLQRQFSA-UHFFFAOYSA-N 188.267 1.691 0 30 ADAC endogenous,in-man CCCCC(=O)COC 5819872 HPVRZSQOEHEUKJ-UHFFFAOYSA-N 130.187 1.392 0 30 ADAC in-vitro CC(=O)c1ccn(CCCO)c1 39072135 XBLCCKJMDOEBAX-UHFFFAOYSA-N 167.208 1.073 0 30 ADAC NC(=O)CCCCC1(O)CCCC1 39112043 ZJFNZZKAOUREDQ-UHFFFAOYSA-N 185.267 1.337 0 30 ADAC N[C@@H](C1CCC1)[C@H]1CCOC1 83121426 BLSQVGUJHULDJR-IUCAKERBSA-N 155.241 1.150 0 30 ADAC in-vitro C[C@H]1NC(c2ccc(Cl)cc2)=NO1 88190023 LKXDWVWBUCSRCS-LURJTMIESA-N 196.637 1.967 0 30 ADAC C[C@@H]1C[C@H](O)c2ccccc2O1 1638054 DWBIZQGILMWHRS-APPZFPTMSA-N 164.204 1.891 0 30 ADAC O=NN1CC(=O)Nc2ccccc21 16916069 ODRZHTKRWUWXFX-UHFFFAOYSA-N 177.163 1.127 0 30 ADAC CCOCC(=O)c1ccccn1 34627533 GYBYCIGPGDVYAP-UHFFFAOYSA-N 165.192 1.301 0 30 ADAC CC(=O)N[C@H]1CC(C)(C)NC1(C)C 39126282 CIWNVGSSHQVTOM-QMMMGPOBSA-N 184.283 1.042 0 30 ADAC C[C@@H](CC1CCC1)C(=O)O 59534752 FAAJTMSAPUMRNB-LURJTMIESA-N 142.198 1.897 0 30 ADAC CO[C@@H](CC(=O)O)C(F)(F)F 62759119 XZMRZTOUMNVPQY-VKHMYHEASA-N 172.102 1.038 0 30 ADAC in-vitro CO[C@@H]1CCCC(C)(C)[C@H]1N 86843433 CMAXLAQPCZHYRB-SFYZADRCSA-N 157.257 1.539 0 30 ADAC Cc1ccc(F)cc1COC1CNC1 96303972 IIDZWALQAXJLDN-UHFFFAOYSA-N 195.237 1.623 0 30 ADAC Nc1nc([C@@H]2CCCCO2)cs1 96378745 ZUNJLLYOCURGGL-ZETCQYMHSA-N 184.264 1.967 0 30 ADAC CN1CCC(=O)[C@@H]2CCC[C@H]21 238857177 YGEYYJFGMWCUNV-HTQZYQBOSA-N 153.225 1.060 0 30 ADAC in-vitro COC(=O)c1cc[nH]c1C(F)(F)F 259834228 OREJVHZMQZKVFA-UHFFFAOYSA-N 193.124 1.820 0 30 ADAC Nc1cncc(F)c1Br 306824064 SCUURMLEBUWAMH-UHFFFAOYSA-N 191.003 1.565 0 30 ADAC O=C(O)NC(=O)c1ccc(Cl)cc1 536558809 AUJCTIJYKNVRLA-UHFFFAOYSA-N 199.593 1.748 0 30 ADAC C[C@@H]1C[C@@H]1c1nocc1C(=O)O 575568337 CBJUTYVSYLOKGM-UHNVWZDZSA-N 167.164 1.496 0 30 ADAC CC(C)C(O)=S 5452651 FFAADXOKPZHULO-UHFFFAOYSA-N 104.174 1.528 0 30 ADAC COC(=O)c1cccnc1C(C)=O 34199183 XZERJBSDTDTJCH-UHFFFAOYSA-N 179.175 1.071 0 30 ADAC in-vitro CCOC(=O)CC[C@H]1CCOC1 35569289 NKROAULOSXRIHW-QMMMGPOBSA-N 172.224 1.366 0 30 ADAC COCC[C@@H](O)C(C)(C)C 52231765 NRNDHUQEQIUWIU-SSDOTTSWSA-N 146.230 1.430 0 30 ADAC in-vitro CC(=O)CC1(N)CCCCC1 76590766 CDEFQFDWCBRBHZ-UHFFFAOYSA-N 155.241 1.627 0 30 ADAC CCOC(=O)[C@H]1C[C@H]1C(=O)CC 97758957 RWZLWGYDDFAYAA-RQJHMYQMSA-N 170.208 1.165 0 30 ADAC CC1(C)[C@@H]2C[C@@H]1CC=C2COCCO 100067036 PGPOWYAOSYMYPB-WDEREUQCSA-N 196.290 1.988 0 30 ADAC O=C(O)[C@@H]1CCOCC12CCCC2 107416747 XNBSGHVFSYOPIX-QMMMGPOBSA-N 184.235 1.668 0 30 ADAC C[C@H](CC(=O)O)C(F)F 213587566 SMSZEQDQZWBCGO-GSVOUGTGSA-N 138.113 1.362 0 30 ADAC CO[C@@H](CC1CCCC1)C(=O)O 218849691 YHTXJTFMLFCHLV-QMMMGPOBSA-N 172.224 1.666 0 30 ADAC CC(C)(CO)[C@@H]1CCCO1 219183980 UXWYBSFRXYTKAD-ZETCQYMHSA-N 144.214 1.184 0 30 ADAC COC(=O)c1cnc2nc(C)oc2c1 261227396 XWPOUHRPOGUTQQ-UHFFFAOYSA-N 192.174 1.318 0 30 ADAC CC(C)Oc1ccccc1C(=N)N 19424567 UXVZNLSQKHVKBJ-UHFFFAOYSA-N 178.235 1.758 0 30 ADAC CC(C)[C@@H]1CN2CCC[C@@H]2[C@@H]1N 39104262 NCTGJQCEKGJWIA-IVZWLZJFSA-N 168.284 1.064 0 30 ADAC C1=CCOC2(CCCC2)OC1 39191358 OZDAUCGZHFVHRF-UHFFFAOYSA-N 154.209 1.860 0 30 ADAC CC(C)(C)OC(=O)c1ncccc1N 85482056 RGOXVSQEOYNJMW-UHFFFAOYSA-N 194.234 1.619 0 30 ADAC CC1([C@@]2(C)C[C@H]2CO)CC1 88158409 YOOFKXBZIMIVHO-CBAPKCEASA-N 140.226 1.805 0 30 ADAC O=C1CCCN1c1nccnc1Cl 95830692 RYWLMDCSPUTEGA-UHFFFAOYSA-N 197.625 1.257 0 30 ADAC C[C@@H]1CC=C2C1=NCCN2C 100280447 MDGWZVYXCHHPDK-SSDOTTSWSA-N 150.225 1.297 0 30 ADAC C[C@@H]1CC[C@H]([C@@H]2C[C@H]2C(=O)O)O1 251918377 UMMIALAKANNAFM-WCTZXXKLSA-N 170.208 1.275 0 30 ADAC OCc1conc1C1CC1 685945750 OFSMUHKQHUVNDR-UHFFFAOYSA-N 139.154 1.044 0 30 ADAC O=C(O)CC[C@@H]1CCC(=O)C1 1724971 HEUDYJVJGYXYLX-LURJTMIESA-N 156.181 1.220 0 30 ADAC C1CCC[C@H]2N[C@@H]2CC1 5413455 XJWSHYQHALGTIV-HTQZYQBOSA-N 125.215 1.681 0 30 ADAC in-vitro CCOC(=O)[C@@H](C)C(=O)c1ccco1 15781229 JCKSIJMUVZSZHE-ZETCQYMHSA-N 196.202 1.662 0 30 ADAC in-vitro CC(C)(C)[C@@H](N)[C@H](N)C(C)(C)C 22009578 WROMFDZPVVQJRK-YUMQZZPRSA-N 172.316 1.733 0 30 ADAC C=C=C[C@H](CC(C)=O)OC 39068994 MCDDSTZGEWBPAH-MRVPVSSYSA-N 140.182 1.322 0 30 ADAC CCOC(=N)CC(F)(F)F 42413457 MTTMADXARZWTLP-UHFFFAOYSA-N 155.119 1.953 0 30 ADAC NCC1(c2cccc(Cl)n2)CC1 75086083 QWVRUEJXMQNMID-UHFFFAOYSA-N 182.654 1.725 0 30 ADAC O=Cc1ncsc1Br 84311583 GWUBJUUGUUFJNW-UHFFFAOYSA-N 192.037 1.718 0 30 ADAC COc1cccc2c1CNCC21CC1 91368644 YMQUSZSLAAFXTF-UHFFFAOYSA-N 189.258 1.830 0 30 ADAC COC[C@H]1CCCCNC1 95829717 LHJDQOHJZCKXRF-QMMMGPOBSA-N 143.230 1.023 0 30 ADAC in-vitro Nc1ncc(C2(O)CCCCC2)s1 95883832 ZZVUYAJMCLZPFK-UHFFFAOYSA-N 198.291 1.877 0 30 ADAC in-vitro CN1CCCC(C)(C)[C@H]1CN 98209705 CMLZJSPUAZRKMK-MRVPVSSYSA-N 156.273 1.066 0 30 ADAC in-vitro COC[C@]1(C(C)C)CO[C@H](C)OC1 101191432 CXTFIWDHFDRXKK-AOOOYVTPSA-N 188.267 1.668 0 30 ADAC CCOC(=O)CCC(F)(F)C(=O)O 200740385 QNGVTOWPUYNRHU-UHFFFAOYSA-N 196.149 1.050 0 30 ADAC Cc1ccnc(C(F)(F)C(=O)O)c1 219668624 LCGRGGRRGPLBPI-UHFFFAOYSA-N 187.145 1.566 0 30 ADAC O=C(O)C12C[C@@H]3CC1C[C@@H]3C2 238682797 CUXHLQQMYVCIRY-YJYOEFFTSA-N 152.193 1.507 0 30 ADAC NC(=S)C1(Br)CC1 238856394 VWUYMQGNAXYJLG-UHFFFAOYSA-N 180.070 1.200 0 30 ADAC NC(=S)[C@H]1CCC(F)(F)C1 300745583 OWGURNQIDICDOE-BYPYZUCNSA-N 165.208 1.708 0 30 ADAC CC(=O)Nc1coc(C(C)=O)c1 32157138 GPLHPEIJJXDRBA-UHFFFAOYSA-N 167.164 1.441 0 30 ADAC CN(C)[C@@H]1OC(=O)c2ccccc21 34558238 ZCYZMPBYRCSPPN-SECBINFHSA-N 177.203 1.417 0 30 ADAC C[C@H](N)CCC(=O)OC(C)(C)C 39209037 WAOWMAGPPDFHBR-ZETCQYMHSA-N 173.256 1.456 0 30 ADAC COC(=O)[C@@H](O)c1ccccc1C 39271933 RMUPWIFDZMWSJQ-VIFPVBQESA-N 180.203 1.201 0 30 ADAC O=C(O)c1coc(CC2CC2)n1 51075463 YBENHIXGENREIN-UHFFFAOYSA-N 167.164 1.325 0 30 ADAC in-vitro CC(C)n1cc2c(n1)[C@H](N)CCC2 95829400 GXNCFAWCECSKLK-SECBINFHSA-N 179.267 1.800 0 30 ADAC in-vitro O=C(O)C[C@]12CCC[C@H]1C2 104727816 FYHBFSYKSVEITO-POYBYMJQSA-N 140.182 1.651 0 30 ADAC COC(=O)C1([C@H]2CCCCN2)CCC1 107365808 BASDNWADDFYQPU-SECBINFHSA-N 197.278 1.472 0 30 ADAC CC1(C(=O)CC(=O)C(F)F)CC1 124319163 YXIDGJQMZBDJPH-UHFFFAOYSA-N 176.162 1.580 0 30 ADAC in-vitro C[C@@H](O)C[S@](=O)c1ccccc1 195875122 OXMABGRJYRIPQD-PELKAZGASA-N 184.260 1.175 0 30 ADAC C[C@H]1SC(C)(C)C(=O)CC1=O 223866276 LRXJEIQWJXGWSZ-RXMQYKEDSA-N 172.249 1.429 0 30 ADAC CC1CC2(C1)CC(C(=O)O)C2 238176716 BFDRDDIHNVXWPZ-UHFFFAOYSA-N 154.209 1.897 0 30 ADAC Cc1ccc([C@@H]2CCON2)cc1 258451594 FYXXPFUAWLJILO-JTQLQIEISA-N 163.220 1.961 0 30 ADAC CO[C@](C)(C1CC1)[C@H](C)N 306267899 IIUJSXZLSKHLCT-XPUUQOCRSA-N 143.230 1.149 0 30 ADAC CCCCCC[C@@H](O)CCOC=O 5820575 CVKJUIUKJHCMER-SNVBAGLBSA-N 188.267 1.881 0 30 ADAC c1cc2c(cc1C1=NCCC1)OCO2 6744793 RPRANYVNLYWRGO-UHFFFAOYSA-N 189.214 1.998 0 30 ADAC C[C@@H]1CNCC2(CCCCC2)O1 20262979 PAKWDSYXCRDNJZ-SECBINFHSA-N 169.268 1.698 0 30 ADAC CCCNc1nccs1 20566285 MQQNXHJDLKZGTQ-UHFFFAOYSA-N 142.227 1.965 0 30 ADAC O[C@H]1C[C@H]2CCCC[C@@H]2C[C@@H]1O 32134462 WTIPFYCAMXYLQJ-IMSYWVGJSA-N 170.252 1.308 0 30 ADAC CC(C)c1nn(C)cc1C(=O)O 32912498 ZOZXBTBRFQPZEJ-UHFFFAOYSA-N 168.196 1.242 0 30 ADAC in-vitro CC1=CC[C@@H](CN)CC1 38233822 LHGHNEHPQHQYTL-MRVPVSSYSA-N 125.215 1.692 0 30 ADAC C[C@@H](CO)c1cccnc1 39050988 UWGLUJFAHOUNKV-ZETCQYMHSA-N 137.182 1.177 0 30 ADAC CCOC1=N[C@@H](C)C(OCC)=NC1 39115051 MDUTVABPKZOLDL-ZETCQYMHSA-N 184.239 1.259 0 30 ADAC CCCC[C@@](N)(CC)COC 39135419 XINKLIAUECIZFH-VIFPVBQESA-N 159.273 1.931 0 30 ADAC CC/C=C/C[C@@H]1C(=O)CC(=O)C1=O 137876692 CCBOLCQGIIFGHM-KGGZQZJCSA-N 180.203 1.070 0 30 ADAC O=C(O)[C@@H]1COC[C@@H]1c1ccccc1 210857155 RUOOGZAGKZOJQK-NXEZZACHSA-N 192.214 1.501 0 30 ADAC O=C1CCC2(CC1)C[C@H]2C(=O)O 212323057 XWPWZXQXQJZMFU-ZETCQYMHSA-N 168.192 1.220 0 30 ADAC C[C@H]1CN(Cl)[C@H](C)CN1Cl 220638699 IVRLPPGKJJZQJZ-OLQVQODUSA-N 183.082 1.689 0 30 ADAC O=C(O)c1ccnnc1C(F)(F)F 306456994 XYISWLJXTZNEOV-UHFFFAOYSA-N 192.096 1.194 0 30 ADAC COC(C)(C)CC[S@](=O)O 306550668 ZJHJVDNVQIUHJS-UHFFFAOYSA-N 166.242 1.023 0 30 ADAC C[C@@]1(CCN)C[C@]1(F)Cl 328579747 ZIIVOBURUZZDOC-PHDIDXHHSA-N 151.612 1.650 0 30 ADAC O[C@@H]1CCCC[C@]12CCCNC2 14614072 POCJOGNVFHPZNS-NXEZZACHSA-N 169.268 1.291 0 30 ADAC CCCc1[nH]c(=O)cnc1C 39113428 MSAMYTUXJLCQCQ-UHFFFAOYSA-N 152.197 1.031 0 30 ADAC COC(CN)(OC)c1ccccc1 58519849 SNHNHEMULPNHGU-UHFFFAOYSA-N 181.235 1.091 0 30 ADAC CS[C@H]1CCC[C@@H]1C(=O)O 62766667 MWERMNICRWLMSW-WDSKDSINSA-N 160.238 1.603 0 30 ADAC in-vitro OCCOCc1cccc(F)c1 118679033 QNTPWFDJZDQATN-UHFFFAOYSA-N 170.183 1.335 0 30 ADAC NC[C@@H]1CCC2(CCCC2)O1 229262928 DEHBWYJUBPJWKU-QMMMGPOBSA-N 155.241 1.437 0 30 ADAC OC[C@@H]1C[C@@H]2CCCC[C@@H]2O1 238854991 QAKBGCPVNOIYAO-CIUDSAMLSA-N 156.225 1.326 0 30 ADAC COC1(OC)CC2(CN[C@@H]2C(C)C)C1 334163779 FFXJAHPZAQRWHD-SECBINFHSA-N 199.294 1.384 0 30 ADAC C[C@H](O)C1(C(F)(F)F)CC1 885247445 YDGHMPLDQCHQAT-BYPYZUCNSA-N 154.131 1.710 0 30 ADAC CCCCCC[C@@H]1OC[C@@H](CO)O1 2039296 TYRXGKKCQUIWGI-NXEZZACHSA-N 188.267 1.691 0 30 ADAC endogenous,in-man CC(C)(N)CCC(C)(C)N 2535663 JWTVQZQPKHXGFM-UHFFFAOYSA-N 144.262 1.241 0 30 ADAC O=CN1CC=CC[C@H]1c1cccnc1 32166472 IIXFXMGADSMCLR-NSHDSACASA-N 188.230 1.541 0 30 ADAC CSCO[C@H]1CCCC1=O 39089459 LYYYAXQKONOZCC-ZETCQYMHSA-N 160.238 1.445 0 30 ADAC OCC1=CCC[C@@H](c2cnc[nH]2)C1 39132978 MBNZTWGBJDFZPF-SECBINFHSA-N 178.235 1.596 0 30 ADAC CCOC(=O)[C@@H]1[C@@H](C(C)=O)C1(C)C 39316869 JSYWFZSGEYORRR-SFYZADRCSA-N 184.235 1.411 0 30 ADAC CN(C)C(=O)c1ccc(S)cc1 39408106 MNQCDZMHOAKFDQ-UHFFFAOYSA-N 181.260 1.677 0 30 ADAC O[C@H]([C@@H]1CCCCN1)C(F)(F)F 57219159 BPFMROPVHHAXCC-NTSWFWBYSA-N 183.173 1.052 0 30 ADAC in-vitro O=Cc1ccnn1-c1ccccc1F 72190447 ZYVKIULIVOUCKQ-UHFFFAOYSA-N 190.177 1.824 0 30 ADAC O=C(O)c1ccccc1OC1COC1 75121321 GNGZGZGZTCNOFE-UHFFFAOYSA-N 194.186 1.162 0 30 ADAC COc1ccc2c(c1)N(C)CCN2 76936267 VPTVSHRBUWFHMA-UHFFFAOYSA-N 178.235 1.557 0 30 ADAC C[C@H](N)c1cnn(CC2CCC2)c1 83841975 WXQHYPFVKUYFEG-QMMMGPOBSA-N 179.267 1.703 0 30 ADAC Cc1cccc2c1NC[C@H](O)C2 84766859 UTDLBHKTXUTKMB-SECBINFHSA-N 163.220 1.324 0 30 ADAC Fc1cc(F)c2c(c1)OCCN2 84766952 WWANOELSZZMXOF-UHFFFAOYSA-N 171.146 1.769 0 30 ADAC N[C@H](C(F)F)C1CCOCC1 87687617 BEQSWYCUEHQFCJ-LURJTMIESA-N 165.183 1.005 0 30 ADAC C1=Cn2c1nc1ccccc12 95923106 NKMZJBLSSZSBPV-UHFFFAOYSA-N 142.161 1.978 0 30 ADAC c1ccc2c(c1)[C@H]1CN[C@H]2C1 105578142 ACLBUJFZNPDIQN-XCBNKYQSSA-N 145.205 1.818 0 30 ADAC O[C@@H]1CO[C@H]1c1ccccc1 107117096 NYSJWCOGGURCCI-BDAKNGLRSA-N 150.177 1.119 0 30 ADAC O=C(O)C[C@@H]1CC[C@H](C2CC2)O1 675050831 QKINABTWHHGBCW-JGVFFNPUSA-N 170.208 1.419 0 30 ADAC CC(=O)Oc1ccc(CCN)cc1 3634691 YEDCMOSAUDXHDX-UHFFFAOYSA-N 179.219 1.113 0 30 ADAC C[C@H](CO)CC(C)(C)CCO 6020400 XACKQJURAZIUES-QMMMGPOBSA-N 160.257 1.414 0 30 ADAC O=C(O)Cc1cnc2ccccc2n1 26443305 PNKNUVIFAWXTPU-UHFFFAOYSA-N 188.186 1.257 0 30 ADAC CCOC(=O)CC(=O)c1cccn1C 38584530 VABCJCIFLKGBSR-UHFFFAOYSA-N 195.218 1.161 0 30 ADAC in-vitro COC(=O)[C@H]1Cc2ccccc2[C@@H]1N 38886208 HGHMWCSHDBTEDN-UWVGGRQHSA-N 191.230 1.032 0 30 ADAC O=C(CF)Nc1nccs1 39134994 IQYIYQDDHDGQNW-UHFFFAOYSA-N 160.173 1.051 0 30 ADAC C1CCC([C@@H]2CCN2)C1 78677648 WWTQWGUZKPTNIS-QMMMGPOBSA-N 125.215 1.539 0 30 ADAC CC(C)c1cccc(CN)n1 82408359 DPSKGOYOAGQEQF-UHFFFAOYSA-N 150.225 1.664 0 30 ADAC COC(=O)c1ccc([C@H](C)N)cc1C 83318639 HCHBHPWTMIMLPV-QMMMGPOBSA-N 193.246 1.801 0 30 ADAC N[C@@H]1CCCCC[C@@H]1F 88611423 ZRWYGOIICXWZNW-NKWVEPMBSA-N 131.194 1.616 0 30 ADAC C[C@H](C(=O)O)C1CCC(C)(O)CC1 98209801 YTLACJLUJODPDX-JEUQWKINSA-N 186.251 1.648 0 30 ADAC in-vitro CC(C)(C)c1nc(CO)co1 238854437 NRSRWJQSRGZPSD-UHFFFAOYSA-N 155.197 1.464 0 30 ADAC in-vitro OC[C@@H]1CC[C@@H]2COCC[C@H]2C1 306697245 YYSSIFYEVGGSSO-KXUCPTDWSA-N 170.252 1.432 0 30 ADAC C[C@H](Oc1ccnc(N)c1)C1CC1 718987318 HVZRSNMOFXIPTQ-ZETCQYMHSA-N 178.235 1.841 0 30 ADAC C/C=C(\C)C(=O)Nc1nncs1 150434 VTYQZGVIVVMVMC-HWKANZROSA-N 183.236 1.443 0 30 ADAC O=C=C(Cl)Cl 5178364 TVWWMKZMZALOFP-UHFFFAOYSA-N 110.927 1.137 0 30 ADAC CCn1cnnc1Br 32220321 LDKUZMOKIULEHL-UHFFFAOYSA-N 176.017 1.061 0 30 ADAC CC(C)CC1(O)CCN(C)CC1 37716948 OPHMXSBZPMACNQ-UHFFFAOYSA-N 171.284 1.489 0 30 ADAC CC[C@H](C)[C@@H](C)CN 37745487 RAGDXPNFHKXRDH-BQBZGAKWSA-N 115.220 1.627 0 30 ADAC OC[C@@]1(O)CCCc2ccccc21 38220599 CHIGLGUJZNKGLN-NSHDSACASA-N 178.231 1.203 0 30 ADAC C/C=C/C[C@H](C)C(=O)O 38462360 HFAXNGJLZXRBRG-YUDCMIJISA-N 128.171 1.673 0 30 ADAC C[C@@H](O)c1cccc(NC=O)c1 39071703 CBRCYKCGVGLTIP-SSDOTTSWSA-N 165.192 1.308 0 30 ADAC C=CP(C)(C)=O 39345878 UNJLMBCLDIKRCG-UHFFFAOYSA-N 104.089 1.753 0 30 ADAC CC12CC(CC1=O)C2 39433986 IWPNTUFGESKFEQ-UHFFFAOYSA-N 110.156 1.376 0 30 ADAC COC(=O)c1c[nH]c2cncc(F)c12 44712907 DEJYQJPKHRIYLB-UHFFFAOYSA-N 194.165 1.489 0 30 ADAC CN(C)C(=O)c1nc(N)ccc1Cl 50696736 UUCAXYHSNGDLQC-UHFFFAOYSA-N 199.641 1.019 0 30 ADAC CCO[C@H]1CCNC[C@@H]1C 70046406 XXSOISDKFTYTJR-YUMQZZPRSA-N 143.230 1.021 0 30 ADAC in-vitro CCC[C@H]1CCOCC1=O 76575514 LJXBBVNSGVTOFI-ZETCQYMHSA-N 142.198 1.392 0 30 ADAC O[C@@H](C1CCC1)C1CC1 83120690 RTQYMILESADSGN-QMMMGPOBSA-N 126.199 1.557 0 30 ADAC COc1cccc2c(CO)c(C)[nH]c12 83729167 FTDVIRQBJDTAAD-UHFFFAOYSA-N 191.230 1.977 0 30 ADAC CCO[C@H](CN)C1CCCCC1 85091251 SEAQETWCYWIZKO-SNVBAGLBSA-N 171.284 1.931 0 30 ADAC OC[C@@H]1CC12CCC2 88158135 YYZPWAZTBRUHPX-LURJTMIESA-N 112.172 1.169 0 30 ADAC OCC[C@@H]1C=CCC1 113901875 DNITZIKVBPIDEY-SSDOTTSWSA-N 112.172 1.335 0 30 ADAC C1=C[C@@H]2N=CC3=NCCCN3[C@@H]2C=C1 223497445 JNFCIUIAZQMGJG-VHSXEESVSA-N 187.246 1.038 0 30 ADAC O=C(O)[C@]1(F)C[C@H]1c1ccccc1 307134819 OYQKMDIGSGRQJP-WPRPVWTQSA-N 180.178 1.967 0 30 ADAC C1CC(C23CC(C2)C3)CCN1 2265385662 YUDTVINUQCIUKF-UHFFFAOYSA-N 151.253 1.786 0 30 ADAC COC(=O)CSc1ccco1 5700886 PZXUQUVMTNDLBH-UHFFFAOYSA-N 172.205 1.545 0 30 ADAC CCCC(=O)Nc1ccc(Cl)nn1 21300491 QFWIACUARPGOFV-UHFFFAOYSA-N 199.641 1.869 0 30 ADAC CCO[C@H](C[C@H](CC)OC)OC 33611528 XAPMEYQVHUTUEC-DTWKUNHWSA-N 176.256 1.811 0 30 ADAC CCOC(=O)c1cncc(C=O)c1 75569054 LGEOGSOBVJQEFU-UHFFFAOYSA-N 179.175 1.071 0 30 ADAC O=C(O)c1cnc(C(F)(F)F)o1 82396221 BNPXXHOLEWFBSU-UHFFFAOYSA-N 181.069 1.392 0 30 ADAC Nc1ccc(CN2CCCCC2)nc1 86492523 XRKUZJCXYPIYHT-UHFFFAOYSA-N 191.278 1.650 0 30 ADAC C1=C2C=C3N=C(C=C13)C2 100188126 UPPHCWGFJGDZLQ-UHFFFAOYSA-N 115.135 1.595 0 30 ADAC C[C@@H]1CCn2ncc(C(=O)O)c2C1 107127353 DOQYIHDXXZIGCV-ZCFIWIBFSA-N 180.207 1.164 0 30 ADAC CC(C)[C@@H]1COCC[C@@H]1O 232702893 FVFZIVCGKMRKEW-YUMQZZPRSA-N 144.214 1.040 0 30 ADAC O=C(O)c1nccn2cccc12 257936810 CLKCQNBTGUXMRZ-UHFFFAOYSA-N 162.148 1.033 0 30 ADAC Cc1ccc(C(=O)C=CN(C)C)o1 33372171 XWBWCQRTMKRLQZ-UHFFFAOYSA-N 179.219 1.846 0 30 ADAC CC(C)CCN1CCN[C@@H](C)C1 39113798 CGURGIJLMLQOBC-JTQLQIEISA-N 170.300 1.326 0 30 ADAC OCCc1ccc(O)c(F)c1 39125612 VLIZHCZXHFIRTD-UHFFFAOYSA-N 156.156 1.066 0 30 ADAC Cc1nc2cccc(C)c2c(=O)[nH]1 59072749 ROBRIOBWJIBWRF-UHFFFAOYSA-N 174.203 1.540 0 30 ADAC Oc1ccc2c(c1)[C@@H](O)CCO2 141549777 DEIXNYIUQLLDBS-QMMMGPOBSA-N 166.176 1.208 0 30 ADAC CCOC(=O)c1ccnc(C)c1OC 238269366 OMKRVWBXQHRWLA-UHFFFAOYSA-N 195.218 1.575 0 30 ADAC in-vitro COC(=O)/C=C/COCC(F)(F)F 253388106 NPHAQDSRNXIXHZ-NSCUHMNNSA-N 198.140 1.295 0 30 ADAC NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3 2265239471 DKNWSYNQZKUICI-URIMCQPQSA-N 151.253 1.914 0 30 ADAC Nc1cc2c(cc1CO)CCC2 2265385353 MTHPOGWVVMEQIE-UHFFFAOYSA-N 163.220 1.250 0 30 ADAC CCC[C@H](C(=O)CC)C(=O)OCC 2578867 HCXSKCDZELJTAM-MRVPVSSYSA-N 186.251 1.945 0 30 ADAC CC(C)(C)OCC1(N)CCOCC1 14806881 FXLAEAXJZOUZNJ-UHFFFAOYSA-N 187.283 1.309 0 30 ADAC O=C(O)[C@H]1CCCC[C@H]1F 76577228 HMVYPUQYKYGDNE-NTSWFWBYSA-N 146.161 1.599 0 30 ADAC c1cc2c([nH]1)CCCCN2 82410850 VGVPFVWGOUGSMA-UHFFFAOYSA-N 136.198 1.763 0 30 ADAC COc1c(CN)oc2ccccc12 82869429 KGVYQGQUYUWENU-UHFFFAOYSA-N 177.203 1.900 0 30 ADAC in-vitro COc1cccc(C2(N)CC2)c1F 84931326 RCXFDXLBMBRCDA-UHFFFAOYSA-N 181.210 1.782 0 30 ADAC Nc1ccc2ccc(C(=O)O)n2c1 259675814 IVRPVMRFMRAWIL-UHFFFAOYSA-N 176.175 1.220 0 30 ADAC CC1(c2cc(C(=O)O)[nH]n2)CC1 693742931 DOAAKFSMMZRYGK-UHFFFAOYSA-N 166.180 1.159 0 30 ADAC CC1(C)[C@H](C(=O)O)[C@H]1[C@H]1CCCCO1 695024644 RHCRBWKYIOIIGG-HLTSFMKQSA-N 198.262 1.912 0 30 ADAC N[C@@H](C1CCOCC1)C1CC1 17764348 BJPHMYGQSFUWNI-SECBINFHSA-N 155.241 1.150 0 30 ADAC Oc1cccc(C2=CCCNC2)c1 33885194 DJOVLJGDFFCWHC-UHFFFAOYSA-N 175.231 1.769 0 30 ADAC CCC[C@@H](C(C)=O)N(C)C 39069307 OKDHSGWSWCPVOO-QMMMGPOBSA-N 143.230 1.306 0 30 ADAC Nc1cc2c(N)cccc2cn1 39119704 DDVAMHFREWJVRC-UHFFFAOYSA-N 159.192 1.399 0 30 ADAC CC[S@](=O)Cc1ccccc1 39203105 KCXODFMHDFXFSV-LLVKDONJSA-N 168.261 1.955 0 30 ADAC CC[C@]1(C)CCN1 78737660 GOGSYMAYQUIPOG-ZCFIWIBFSA-N 99.177 1.148 0 30 ADAC Cc1noc(C(=O)O)c1C(F)(F)F 82320712 KFIDQXQBWIKRBW-UHFFFAOYSA-N 195.096 1.700 0 30 ADAC Cc1ccc2c(c1)N(C)CCN2 82404773 LAJZWDDTAYGQBR-UHFFFAOYSA-N 162.236 1.857 0 30 ADAC Cc1nc(C(F)(F)F)c(C(=O)O)o1 84260788 MUCHPEWZKWNIEW-UHFFFAOYSA-N 195.096 1.700 0 30 ADAC CC[C@H](O)C(F)F 87687030 MFLIDLKPXJEOCL-VKHMYHEASA-N 110.103 1.022 0 30 ADAC Clc1nc(Cl)c2c(n1)OCC2 95931443 TWUSNFOMZCUMDN-UHFFFAOYSA-N 191.017 1.718 0 30 ADAC CN[C@@H]1C[C@@H]2CCC[C@H](C1)N2C 100156691 PHJLVSUDZVBSFQ-ILWJIGKKSA-N 168.284 1.221 0 30 ADAC C#CCP(C)(C)=O 114576282 BLRSYPNWQUYTPR-UHFFFAOYSA-N 116.100 1.242 0 30 ADAC CC(C)(C)OC(=O)[C@H](N)CC(F)F 123671424 FDTUCYWUSSJLKX-RXMQYKEDSA-N 195.209 1.311 0 30 ADAC C=COCCSC(C)=O 205287518 URXNZAYBLPAYGZ-UHFFFAOYSA-N 146.211 1.426 0 30 ADAC O=C1CC(C2CCC2)C1 215800303 XCJPRYYUTHKRDV-UHFFFAOYSA-N 124.183 1.766 0 30 ADAC O=C1CC2(C(=O)O)CCC1CC2 238681993 YXDWRLJUEHUEMF-UHFFFAOYSA-N 168.192 1.220 0 30 ADAC CC(C)OC[C@@H](C)OC[C@H](C)O 5760882 FWYJECFVUAJCPF-DTWKUNHWSA-N 176.256 1.197 0 30 ADAC CS[C@H]1CCCNCC1 59164615 AJGCARNEWLWAPY-ZETCQYMHSA-N 145.271 1.492 0 30 ADAC in-vitro C1CN[C@H](C[C@@H]2CCCO2)C1 69841580 NDVXMXRPJYOFMD-IUCAKERBSA-N 155.241 1.308 0 30 ADAC Nc1cnc2c(c1)CCCCC2 71260712 GFMPWQOFIOWFIV-UHFFFAOYSA-N 162.236 1.933 0 30 ADAC O=C1CCc2c(ccnc2Cl)N1 95762341 QZEDGNBYPZPAGG-UHFFFAOYSA-N 182.610 1.620 0 30 ADAC in-vitro CCOC(=O)Cc1ccc(OC)cn1 95762392 XSSGQGNHCRPAEH-UHFFFAOYSA-N 195.218 1.196 0 30 ADAC C[C@H]1CCCC[C@H](C)N1 104603883 ZGOFYGXJJVTXIZ-YUMQZZPRSA-N 127.231 1.927 0 30 ADAC C[C@H]1C[C@@H]1C(=O)CC(=O)OC(C)(C)C 199299913 LSSFSWPYCNKQPJ-YUMQZZPRSA-N 198.262 1.943 0 30 ADAC CC(C)(O)c1cscn1 225100094 CRUOITCRZQYILH-UHFFFAOYSA-N 143.211 1.371 0 30 ADAC COn1ccc2ccccc21 2003071 GTVWPXDPNQJYNV-UHFFFAOYSA-N 147.177 1.700 0 30 ADAC C1=CCOC2(CCC2)OC1 39325665 SREBIJOJKPYKTN-UHFFFAOYSA-N 140.182 1.470 0 30 ADAC FC(F)(F)Cn1ccnc1 39474289 SIQDXYGMYLVBTA-UHFFFAOYSA-N 150.103 1.445 0 30 ADAC Cc1cnccc1CC(=O)O 44376169 STQYIAOWRWYYOO-UHFFFAOYSA-N 151.165 1.017 0 30 ADAC in-vitro Cc1nc([C@@H](C)O)sc1C 45205768 GEEFPWNWTUMMKP-RXMQYKEDSA-N 157.238 1.813 0 30 ADAC C[C@@H]1Cc2[nH]cnc2[C@@H](C)N1 82407946 IILAXZULSWKXQZ-PHDIDXHHSA-N 151.213 1.005 0 30 ADAC OCc1csc([C@@H]2CCCO2)n1 83942428 PQEPDJZOAUULPP-ZETCQYMHSA-N 185.248 1.487 0 30 ADAC CC(C)(C)O[C@H]1C[C@H](N)C1(C)C 85523102 XBYKLHIJRIEJOA-YUMQZZPRSA-N 171.284 1.927 0 30 ADAC Cn1c(C(F)(F)F)cnc1C(=O)O 107234939 CIIJZOVFCWENPA-UHFFFAOYSA-N 194.112 1.137 0 30 ADAC C[Si](C)(C)c1ccc(C(=O)O)o1 196204123 UZPORAFHCXAETB-UHFFFAOYSA-N 184.267 1.523 0 30 ADAC C[C@@H](Oc1ccnc(N)c1)C1CC1 718987317 HVZRSNMOFXIPTQ-SSDOTTSWSA-N 178.235 1.841 0 30 ADAC CCOc1ncc(C)c(OCC)n1 2575247 WXALIABDZXPJLE-UHFFFAOYSA-N 182.223 1.582 0 30 ADAC CC(C)[C@@H](C)O[P@](C)(=O)O 5761122 XXNHSUHBJBBYGM-ZCFIWIBFSA-N 166.157 1.863 0 30 ADAC NC1CCN(Cc2ccsc2)CC1 20521624 NTNFMOPKOCZICX-UHFFFAOYSA-N 196.319 1.671 0 30 ADAC in-vitro Clc1ccc([C@@H]2CCNC2)cn1 26671243 LHJJXWWVGBSUEE-MRVPVSSYSA-N 182.654 1.812 0 30 ADAC CC1=NN(C(C)C)C[C@H]1C 32151416 FLFFDGXRTTZWSA-SSDOTTSWSA-N 140.230 1.722 0 30 ADAC C[C@@H](NC=O)C(C)(C)C 33638485 NFBFERYHCPXWCC-ZCFIWIBFSA-N 129.203 1.167 0 30 ADAC NN1CCc2ccc(F)cc21 34249546 YXFBUHKJKDIRRN-UHFFFAOYSA-N 152.172 1.062 0 30 ADAC CC(=O)N[C@@H](CO)C1CCCCC1 39126020 INHYLIUEQMBMHS-JTQLQIEISA-N 185.267 1.064 0 30 ADAC CONCc1ccccc1Cl 39418473 XKFBCMZLSCCWMV-UHFFFAOYSA-N 171.627 1.991 0 30 ADAC in-vitro NCc1ccc2c(N)nccc2c1 66105145 LWDVTRXNUGVQES-UHFFFAOYSA-N 173.219 1.276 0 30 ADAC CNC(=O)c1ccc(N)c(Cl)c1 70559624 OMKUCXZFXYVYJX-UHFFFAOYSA-N 184.626 1.282 0 30 ADAC O=C(O)[C@]12CCCC[C@@H]1OCC2 84235072 NMYNKOQEGFGLCD-CBAPKCEASA-N 170.208 1.420 0 30 ADAC CCOC(=O)C1(C(=O)C(C)(C)C)CC1 86502027 HPORWKOQHOKMSC-UHFFFAOYSA-N 198.262 1.945 0 30 ADAC Nc1nc(Cl)nc(C(F)(F)F)n1 90225752 ITXUBIMPBJDSJU-UHFFFAOYSA-N 198.535 1.126 0 30 ADAC in-vitro CC(C)(CO)[C@H](N)c1cccnc1 95672604 WFQCDTHCUPNKSZ-SECBINFHSA-N 180.251 1.100 0 30 ADAC in-vitro C[C@@]1(CN)CCO[C@@H]1C1CC1 95829735 METUSWSNAQNQDA-BDAKNGLRSA-N 155.241 1.150 0 30 ADAC in-vitro CCOC(=O)c1ccc(OC)nc1C 95835962 HVJAZIOPKFPVMQ-UHFFFAOYSA-N 195.218 1.575 0 30 ADAC CON[C@@H](C)c1ccccc1OC 134232978 DEJLWHIEZWFOCS-QMMMGPOBSA-N 181.235 1.907 0 30 ADAC in-vitro C[C@](O)(CN)[C@H]1C[C@H]2CC[C@H]1C2 300901149 IYFJKAPPHGIUEM-XKNYDFJKSA-N 169.268 1.132 0 30 ADAC COc1cc2c(cc1O)C(C)=NCC2 2512260 GNFURDSMULTPOS-UHFFFAOYSA-N 191.230 1.766 0 30 ADAC Oc1ccc(O)c2c1CCCC2 5439161 GVTDRUXHMYZTFF-UHFFFAOYSA-N 164.204 1.977 0 30 ADAC CCCCOC(=O)CCN1CCC1 5821373 BGZYXSKAJHLLNR-UHFFFAOYSA-N 185.267 1.426 0 30 ADAC F[C@H]1OC(F)(F)O[C@@H]1F 31439618 YZZFGBLSYPZDFO-LWMBPPNESA-N 146.039 1.175 0 30 ADAC CC(=O)N[C@H]1CCCc2cccnc21 34016997 UQIDJMAPFDKIBY-JTQLQIEISA-N 190.246 1.595 0 30 ADAC C[C@H]1C(=O)[C@H]2CC=C[C@H]21 34539628 LVQQHTLYHQNUBZ-VQVTYTSYSA-N 122.167 1.398 0 30 ADAC C[C@H]1CCC[C@@H](CN)C1 37245867 AVBFYDXLBKBKNT-JGVFFNPUSA-N 127.231 1.771 0 30 ADAC in-vitro CCCOC(=O)c1cc(O)ccc1N 38812058 UBCNRIRGGVGRGZ-UHFFFAOYSA-N 195.218 1.541 0 30 ADAC CC(=O)c1cnc(C)s1 54159096 ANUKYNIYGCGGNK-UHFFFAOYSA-N 141.195 1.654 0 30 ADAC in-vitro CC(C)C[C@@H]1COCC[C@@H]1N 82405890 DNVHEEWSSDVGKP-BDAKNGLRSA-N 157.257 1.396 0 30 ADAC CC(=O)[C@@H]1CCCOCC1 82839039 RXWYNPMZYZZPRY-MRVPVSSYSA-N 142.198 1.392 0 30 ADAC Cc1cccc(C2(CN)OCCO2)c1 87224826 IVMPJRSTBALGEW-UHFFFAOYSA-N 193.246 1.153 0 30 ADAC Cc1c[nH]c(=O)cc1Cl 95761980 DXPNRBPUHOJUAA-UHFFFAOYSA-N 143.573 1.337 0 30 ADAC COc1cc(CCC(=O)O)ccc1N 95943670 URXUVONUOIBAAT-UHFFFAOYSA-N 195.218 1.295 0 30 ADAC O=C(O)c1cnn2c(Cl)cccc12 96320949 GXOQFOSTIDHOLW-UHFFFAOYSA-N 196.593 1.686 0 30 ADAC C[C@H]1CCn2ncc(C(=O)O)c2C1 107127355 DOQYIHDXXZIGCV-LURJTMIESA-N 180.207 1.164 0 30 ADAC CC(=O)C(F)(F)Br 144747064 QEOBPMIXVYRLKE-UHFFFAOYSA-N 172.956 1.563 0 30 ADAC NCc1cccc(C(F)F)n1 212049013 NUNJVRGXKNYAID-UHFFFAOYSA-N 158.151 1.478 0 30 ADAC CC(C)[C@@H](N)COC(F)F 219220753 ZLJIKUAWCLUVDL-YFKPBYRVSA-N 153.172 1.209 0 30 ADAC COC12CCC(CN)(CC1)C2 2208964963 WXZUBNCBTJJASO-UHFFFAOYSA-N 155.241 1.294 0 30 ADAC CC(=O)Nc1c(O)cccc1C(=O)O 5160554 HKAWFFIGVUOBQV-UHFFFAOYSA-N 195.174 1.049 0 30 ADAC CC(=O)NCCc1cccc(F)c1 13741561 UMOKSUQETXTJIW-UHFFFAOYSA-N 181.210 1.504 0 30 ADAC CC(C)[C@@H]1OC(=O)CC[C@H]1C 39103430 RORYOGLYWSZODQ-APPZFPTMSA-N 156.225 1.984 0 30 ADAC N[C@@H]1CC12CCSCC2 52126317 FZRAQIRSDKKSAY-ZCFIWIBFSA-N 143.255 1.231 0 30 ADAC C[C@H](N)CN(C)C(=O)OC(C)(C)C 71618830 QWQQJKYSTUZVDK-ZETCQYMHSA-N 188.271 1.201 0 30 ADAC CC(C)[C@@H](N)C1CCC1 78677664 SHVVTJKUEPSFSW-MRVPVSSYSA-N 127.231 1.770 0 30 ADAC CCN1Cc2ccccc2[C@H](N)C1 95883962 GJCXJKZNAKBPNO-LLVKDONJSA-N 176.263 1.522 0 30 ADAC OCCCCCC1CC1 113593233 MFVJXTZKDXQYDR-UHFFFAOYSA-N 128.215 1.949 0 30 ADAC CC(=O)[C@@H]1C(=O)[C@@H](C)CC(C)(C)C1=O 116556856 NZMPUCGPIWVSMA-POYBYMJQSA-N 196.246 1.396 0 30 ADAC C=C=CCC(C)(C)O 137971822 SRPLOFIGCMPQBM-UHFFFAOYSA-N 112.172 1.489 0 30 ADAC O=C(O)[C@H]1C[C@H](c2ccccc2)O1 197280936 JNLVZJFVFCIJNZ-RKDXNWHRSA-N 178.187 1.601 0 30 ADAC NC1(CC(F)F)CC1 211613049 UNCSPUHGMPSIPX-UHFFFAOYSA-N 121.130 1.133 0 30 ADAC COc1cccc([C@@H](O)C(F)F)n1 234876391 VQFBRUJSSPPSSX-SSDOTTSWSA-N 189.161 1.389 0 30 ADAC COC(=O)c1cnn2c(C)cccc12 585672738 XCGSGPAOUAYXIN-UHFFFAOYSA-N 190.202 1.429 0 30 ADAC Oc1cc(CC(F)(F)F)c(O)[nH]1 687828166 MGXOHJDHLIGXQZ-UHFFFAOYSA-N 181.113 1.531 0 30 ADAC Cc1ccc([C@@H]2OC[C@@H](CO)O2)cc1 6071083 DPJJKJUHERNDSZ-GHMZBOCLSA-N 194.230 1.401 0 30 ADAC endogenous,in-man COc1ccc(C(=O)[C@H](C)O)cc1 13534464 GTROJNGJJKJMDO-ZETCQYMHSA-N 180.203 1.259 0 30 ADAC COc1ccc2c(c1)C[C@H](CO)CC2 34480334 XDSRGROSZZUGOM-SECBINFHSA-N 192.258 1.792 0 30 ADAC CSC1=N[C@@H](C)CCC1=O 39059905 MVNYYKGWILAUDJ-YFKPBYRVSA-N 157.238 1.499 0 30 ADAC CC(=O)N(C)C1Cc2ccccc2C1 39128569 CPHDIYILTBEJNM-UHFFFAOYSA-N 189.258 1.632 0 30 ADAC CC1(C)CCCCCN1 60261142 HJCFRNRLOUTZGO-UHFFFAOYSA-N 127.231 1.929 0 30 ADAC CC(=O)C[C@H]1CCCOC1 82839026 UIWCYXGMCFTTTC-MRVPVSSYSA-N 142.198 1.392 0 30 ADAC CC(C)(N)c1ccnc(Cl)c1 83271586 IFVNKHQARILOLD-UHFFFAOYSA-N 170.643 1.929 0 30 ADAC O=C(O)C1(CCF)CCOCC1 87776518 NLPIJVNEUMYWNW-UHFFFAOYSA-N 176.187 1.227 0 30 ADAC Cc1cc2c(=O)[nH]c(=S)[nH]c2[nH]1 95803782 YZYGOVKYWVCUDT-UHFFFAOYSA-N 181.220 1.222 0 30 ADAC N[C@H]1CCc2ccccc2-n2ccnc21 117684227 UMFYXYABQLRNNV-JTQLQIEISA-N 199.257 1.818 0 30 ADAC in-vitro COC(=O)c1ccc2ccn(C)c2n1 261017186 XTCMCETVRBCERD-UHFFFAOYSA-N 190.202 1.360 0 30 ADAC CCCCCBC(=O)O 263589190 GFJMCXZYESUUFC-UHFFFAOYSA-N 127.980 1.709 0 30 ADAC CCOC(=O)C1(O)CC(C)(C)C1 307375276 YZRWIELXIQIRBP-UHFFFAOYSA-N 172.224 1.101 0 30 ADAC CC(C)CCOC(N)=O 2034833 OLCIOXGQTLVZQT-UHFFFAOYSA-N 131.175 1.128 0 30 ADAC CC(C)=CCC[C@]1(C)O[C@H]1C(=O)O 5158786 BLQCRPVVVAHWGF-WPRPVWTQSA-N 184.235 1.975 0 30 ADAC C[S@](=N)(=O)N1CCCCC1 34076514 ALYSVHJJDQLEHR-SNVBAGLBSA-N 162.258 1.064 0 30 ADAC CC(C)(C)OC/C=C/C(=O)O 44198380 UAGSSMIXRKDQLG-SNAWJCMRSA-N 158.197 1.442 0 30 ADAC COc1cccc([C@H]2CCNC2)n1 75085795 CZCIYWVYEADJPW-QMMMGPOBSA-N 178.235 1.167 0 30 ADAC Nc1cc(Cl)c(O)cn1 95773634 KHDGLLSQHNZJOD-UHFFFAOYSA-N 144.561 1.023 0 30 ADAC CNc1nc(Cl)ns1 104618545 UHZREDDUMUKMIM-UHFFFAOYSA-N 149.606 1.233 0 30 ADAC N[C@H]1CC=C(F)CC1 104633218 DSKBVQHZGZRDQY-LURJTMIESA-N 115.151 1.351 0 30 ADAC CNCC(C)(C)[C@H]1CCOC1 306723927 HWMVBOVBZXGBNA-QMMMGPOBSA-N 157.257 1.269 0 30 ADAC CC(C)(C)c1nnc(C=O)s1 536952085 AILBQPZDBRQCMU-UHFFFAOYSA-N 170.237 1.648 0 30 ADAC OC[C@@H]1CC[C@H](C(F)(F)F)O1 642876488 XGKCJPMKXBGMAM-CRCLSJGQSA-N 170.130 1.089 0 30 ADAC C1C[C@H]([C@@H]2CCNC2)C2(C1)OCCO2 2265364216 LWOXQGRULKQBHA-NXEZZACHSA-N 197.278 1.139 0 30 ADAC Cc1cccc(C[C@H](C)N)c1 6071581 KCTJOEASAHXBBW-VIFPVBQESA-N 149.237 1.885 0 30 ADAC in-vitro Fc1ccc2c(n1)CCN2 18532049 BSOQWCXQFLCYSF-UHFFFAOYSA-N 138.145 1.189 0 30 ADAC O=C1C[C@@H](CO)c2ccccc2N1 32006955 SWTFSZCELPFVIJ-ZETCQYMHSA-N 177.203 1.105 0 30 ADAC CCN(CC)CCCNC(=N)C(C)C 33605254 MMJGKTHXZSXHEQ-UHFFFAOYSA-N 199.342 1.941 0 30 ADAC CCOC(=O)C1=C(F)CCC1 39088136 YIANBNJBFSHEFE-UHFFFAOYSA-N 158.172 1.957 0 30 ADAC CSc1nc2[nH]ccc(=O)c2s1 39117301 NGGUIXPRVVWSFP-UHFFFAOYSA-N 198.272 1.707 0 30 ADAC C[C@@H](c1ccccc1)[C@H](O)CN 41046469 XJOFUFBSSUXTFV-WCBMZHEXSA-N 165.236 1.110 0 30 ADAC O=C1CNCCN1C1CCCCCC1 70651345 OYEGXFJQMLNXRJ-UHFFFAOYSA-N 196.294 1.141 0 30 ADAC O=C(O)C1(c2cncnc2)CCCC1 82890783 VJGBMEJCPVFBAT-UHFFFAOYSA-N 192.218 1.373 0 30 ADAC c1ccc2c(c1)nc1n2O1 95923151 GLSVWQZJMDWANA-UHFFFAOYSA-N 132.122 1.192 0 30 ADAC CC(=O)CC[C@@H](C)CC(=O)O 118684699 BHXGHANBRHMKPN-ZCFIWIBFSA-N 158.197 1.466 0 30 ADAC C[C@H](O)C[C@H]1CCCCO1 128313636 QQFGIEKVRKWTCS-JGVFFNPUSA-N 144.214 1.326 0 30 ADAC N#C[C@]1(C(=O)O)C[C@H]2C=C[C@H]1C2 141919792 KLMMYNMIJLTRCX-ACLDMZEESA-N 163.176 1.177 0 30 ADAC FC(F)(Cl)n1cccn1 146402556 CRHDBAXNNYNPTQ-UHFFFAOYSA-N 152.531 1.629 0 30 ADAC COc1cc(C)c2c(c1)CCNC2 223352703 RCPWVBCNIPNBGN-UHFFFAOYSA-N 177.247 1.649 0 30 ADAC CC(C)[C@@H]1CC(=O)N[C@H](C)[C@H]1C 255996202 QCJLCDORHATVMG-HLTSFMKQSA-N 169.268 1.803 0 30 ADAC CO[C@H]1C[C@@H](C(=O)O)C12CCC2 306428091 LXKKDVLTBFMOAE-BQBZGAKWSA-N 170.208 1.276 0 30 ADAC CCn1nc(C)cc1Cl 2523115 ZLNJYINENJTGCF-UHFFFAOYSA-N 144.605 1.865 0 30 ADAC in-vitro CCC(C)(C)[C@@H](OC)C(=O)O 17576239 NDURMHNPTWBLGM-LURJTMIESA-N 160.213 1.522 0 30 ADAC CCCc1ccc[nH]1 32165487 BPPNDUBGLQQQBY-UHFFFAOYSA-N 109.172 1.967 0 30 ADAC CC(=O)Nc1cc(F)c(O)c(F)c1 32188683 FNGKYBRZEZRPTP-UHFFFAOYSA-N 187.145 1.629 0 30 ADAC CC(C)(C)c1[nH]nc(N)c1Cl 38220520 VDNJBLGXCALLQB-UHFFFAOYSA-N 173.647 1.943 0 30 ADAC OCCc1ccc2[nH]ccc2c1 44379701 GANLUIKBHJYUBU-UHFFFAOYSA-N 161.204 1.703 0 30 ADAC O=C(O)CCCC1CC1 70024306 QTFPLPYKIHFSLC-UHFFFAOYSA-N 128.171 1.651 0 30 ADAC in-vitro CCC(=O)c1ccc(F)nc1F 71624268 LEUYZJPYRBLIRT-UHFFFAOYSA-N 171.146 1.953 0 30 ADAC CO[C@H]1CC(F)(F)CCC1=O 72194263 QVSTZWZQKNVRHW-LURJTMIESA-N 164.151 1.390 0 30 ADAC c1cc2c(cn1)OSO2 90755481 YBYCBDARHOYGQV-UHFFFAOYSA-N 141.151 1.416 0 30 ADAC Cc1ccc(=O)[nH]c1Cl 95761978 MHOYCWKBVPVKQH-UHFFFAOYSA-N 143.573 1.337 0 30 ADAC C[C@H]1CCC[C@H]1N[C@H](C)CO 101636577 WJBWJFQYURMFSU-DJLDLDEBSA-N 157.257 1.145 0 30 ADAC COC(=O)C[C@H]1CCC[C@@H](N)C1 108367953 ZBULWEPSBNFXMB-JGVFFNPUSA-N 171.240 1.067 0 30 ADAC OCCCC(F)F 113915597 DZVCDDZUOAMMJT-UHFFFAOYSA-N 110.103 1.024 0 30 ADAC Ic1cocn1 141822679 AXRSHCHZHQOGSY-UHFFFAOYSA-N 194.959 1.279 0 30 ADAC COCc1c(C)cccc1N 142211995 PCTWTSUCWQMIJM-UHFFFAOYSA-N 151.209 1.724 0 30 ADAC CC1(C)OB(Cl)OC1(C)C 196323476 JBYSAPTWKRPBOM-UHFFFAOYSA-N 162.425 1.814 0 30 ADAC OC[C@@]1(c2cccc(F)c2)CCNC1 238699085 KVLAHVJAVCGENK-LLVKDONJSA-N 195.237 1.049 0 30 ADAC O=C1C[C@H]2C[C@@H](C1)C[C@@]1(CO1)C2 307063621 HGMLVNKQIMLJSW-DIYOJNKTSA-N 166.220 1.535 0 30 ADAC O=C(O)[C@@H](F)C(F)(F)C(F)(F)F 2529923 YOCXVTUVGZFVTK-PVQJCKRUSA-N 196.046 1.607 0 30 ADAC C[C@H](O)CC(=O)c1ccccc1 6259831 IKOAVSIGNGDTNP-QMMMGPOBSA-N 164.204 1.640 0 30 ADAC CCCOC(=O)c1ccoc1 15778894 QJVRWIIQIYTFEF-UHFFFAOYSA-N 154.165 1.846 0 30 ADAC CCCc1ncc(N)cn1 36915824 CWMBKNVKVKTIGM-UHFFFAOYSA-N 137.186 1.011 0 30 ADAC in-vitro CN1c2ccccc2C[C@H]1CO 39081861 JNHQWDXERNWHEM-VIFPVBQESA-N 163.220 1.040 0 30 ADAC Oc1nnc(Cl)c2ncccc12 39194086 JIEUZJUEZLTBSZ-UHFFFAOYSA-N 181.582 1.384 0 30 ADAC OCc1ccnc(-c2ccccn2)n1 54793058 RUQZZBPVCGEXSL-UHFFFAOYSA-N 187.202 1.031 0 30 ADAC O[C@@H]([C@H]1CCCCN1)C(F)(F)F 57219158 BPFMROPVHHAXCC-RITPCOANSA-N 183.173 1.052 0 30 ADAC in-vitro CCC[C@H](CN)OCC 78724594 IBBXDAFHOGRKPH-SSDOTTSWSA-N 131.219 1.150 0 30 ADAC Cc1ccncc1CCCN 82840572 PKTUUZGUHNUYIU-UHFFFAOYSA-N 150.225 1.281 0 30 ADAC CCC[C@@]1(COC)CCCN1 86526469 WTLTYIPJAZQNQY-VIFPVBQESA-N 157.257 1.555 0 30 ADAC in-vitro OC[C@@H]1C[C@H]1c1ccoc1 88159132 DPNLMXJKBMDALD-YUMQZZPRSA-N 138.166 1.375 0 30 ADAC CCc1cnc2c(c1)CC(=O)N2 89222013 XYAUSICSOASCCX-UHFFFAOYSA-N 162.192 1.139 0 30 ADAC Cc1cc(F)c(O)c(N)c1F 212066100 DCLRIEUIESYTQA-UHFFFAOYSA-N 159.135 1.561 0 30 ADAC Nc1oncc1-c1ccccn1 142777 XFNQXILRIIWXOW-UHFFFAOYSA-N 161.164 1.319 0 30 ADAC CCO[C@@H]1CCNC[C@H]1C 70046408 XXSOISDKFTYTJR-HTQZYQBOSA-N 143.230 1.021 0 30 ADAC in-vitro O=C(O)c1cccc2c1[C@H](O)CC2 75568304 GUNRRFUGNPPBPH-MRVPVSSYSA-N 178.187 1.364 0 30 ADAC CSCCC(C)(C)C(=O)O 83638877 RUAZHLVAZQSDCQ-UHFFFAOYSA-N 162.254 1.850 0 30 ADAC Cc1ccc(F)nc1N 95768466 BIDQOVZGGDRMSX-UHFFFAOYSA-N 126.134 1.111 0 30 ADAC Nc1n[nH]c2ccc(Cl)nc12 104395039 VMUFOCMFAFZOPU-UHFFFAOYSA-N 168.587 1.194 0 30 ADAC Brc1cn2cnccc2n1 214074161 JDUJJALWXLXRDD-UHFFFAOYSA-N 198.023 1.492 0 30 ADAC C1=C[C@H]2N=CC3=NCCCN3[C@@H]2C=C1 223497375 JNFCIUIAZQMGJG-NXEZZACHSA-N 187.246 1.038 0 30 ADAC NC(=O)N1CCC2(CCCC2)C1 307331899 ZTGIMLUQFOTHLI-UHFFFAOYSA-N 168.240 1.331 0 30 ADAC CC(C)[C@@H]1C[C@@H](N2CCCC2)CN1 725268736 JBZLNGXUMKLACU-MNOVXSKESA-N 182.311 1.469 0 30 ADAC O[C@H]1C[C@H]2CC[C@@H]1CC2 2265296167 BDNQWBJLWGNPAL-RNJXMRFFSA-N 126.199 1.557 0 30 ADAC CC(=O)c1ccc(NO)cc1 2023286 SKRBKYAOMVEMEN-UHFFFAOYSA-N 151.165 1.690 0 30 ADAC OC[C@H]1CCCN1Cc1ccco1 11727367 AJMRZGKANCNDIY-SECBINFHSA-N 181.235 1.236 0 30 ADAC in-vitro CCOC(=O)C=Cc1ccccn1 17212245 KLWMOCBNXFKZOS-UHFFFAOYSA-N 177.203 1.658 0 30 ADAC C1CSC2(CCNCC2)SC1 39325905 ISUHSEHVBOGICW-UHFFFAOYSA-N 189.349 1.936 0 30 ADAC CCCC[C@H](N)COC 51695433 YRVJGRMTSPJBGP-ZETCQYMHSA-N 131.219 1.150 0 30 ADAC in-vitro CCOC(=O)c1[nH]c(C)c(F)c1C 66346000 JUUPDDQIQYJTOH-UHFFFAOYSA-N 185.198 1.947 0 30 ADAC O=Cc1ccc(OC2COC2)cc1 76602461 BHWHYLUWWYESEE-UHFFFAOYSA-N 178.187 1.277 0 30 ADAC C[S@](=O)Cc1ccc(F)cc1 114567737 VMGKMRZXSXLAOV-LLVKDONJSA-N 172.224 1.704 0 30 ADAC CC(=O)N1Cc2ccccc2CO1 141463498 HNYSZVSPHOFJGY-UHFFFAOYSA-N 177.203 1.480 0 30 ADAC N#C[C@H]1CC[C@@H](CN)CC1 148275641 SSXMIBAFANQRTR-ZKCHVHJHSA-N 138.214 1.275 0 30 ADAC COc1nccc2c1NCCC2 212190687 IHGWAHAKQIOSBU-UHFFFAOYSA-N 164.208 1.448 0 30 ADAC C[C@H]1CC[C@H](C(=O)OC(C)(C)C)NC1 222971338 PDSJFYHRFYOAKW-DTWKUNHWSA-N 199.294 1.716 0 30 ADAC C[S@@](=O)c1cnc(N)c(Cl)c1 238500493 DNNNINRBFVLHKR-LLVKDONJSA-N 190.655 1.055 0 30 ADAC OC[C@@H]1CC[C@@H]2[C@H]1[C@H]1C[C@@H]2C[C@H]1CO 263584153 LDQSOXHNCNMAKA-ZNSCXOEOSA-N 196.290 1.269 0 30 ADAC C[C@@]1(CN)CC(F)(F)C1(F)F 2265385754 PDLKBKMAQBFXPT-BYPYZUCNSA-N 171.137 1.626 0 30 ADAC CC(=O)c1c(O)c(C)c(O)c(C)c1O 5764971 GIMGGNBXMNVHHR-UHFFFAOYSA-N 196.202 1.623 0 30 ADAC CC[C@H](C)[C@@H](C)NCCO 20596866 SZSJPMCSJJSSQL-JGVFFNPUSA-N 145.246 1.003 0 30 ADAC CNC1(C)Oc2ccccc2O1 31274211 BENCWQHCLNLFLM-UHFFFAOYSA-N 165.192 1.351 0 30 ADAC CCN(CCCO)CC(F)(F)F 42778292 SHANLXGSKSYCMK-UHFFFAOYSA-N 185.189 1.253 0 30 ADAC in-vitro CN[C@H]1CC2CCC1CC2 59175695 KOVMBBLCRKNEQZ-HACHORDNSA-N 139.242 1.785 0 30 ADAC Nc1cccc2nc(Cl)cnc12 84324342 ZASJOTKVALEIDV-UHFFFAOYSA-N 179.610 1.865 0 30 ADAC Fc1cccnc1[C@H]1CCCN1 32914753 AICJMGXBUYILIY-MRVPVSSYSA-N 166.199 1.645 0 30 ADAC O=C(O)C(F)=C(F)F 33505627 DVMSVWIURPPRBC-UHFFFAOYSA-N 126.033 1.149 0 30 ADAC CCOC(=O)Cc1cc(C)on1 39200127 RSSDUNGORDXKPO-UHFFFAOYSA-N 169.180 1.089 0 30 ADAC CO[C@]1(C(=O)O)CCC[C@@H](C)C1 41922697 CHPHIKDJUKGCDV-VXNVDRBHSA-N 172.224 1.666 0 30 ADAC CNC(=O)c1ccc2[nH]ccc2c1 44973413 AVRAMELQYPRFEA-UHFFFAOYSA-N 174.203 1.528 0 30 ADAC in-vitro C[C@@H](N)[C@@H]1CCCN(C2CCC2)C1 69724542 QJHMDAYMKUALJA-NXEZZACHSA-N 182.311 1.598 0 30 ADAC in-vitro Nc1noc2c1CCCCC2 71482019 MTCJXSJBHHNIPK-UHFFFAOYSA-N 152.197 1.526 0 30 ADAC NC(=O)C1CCC(C(F)(F)F)CC1 71614850 ACALJSKNWMZZKL-UHFFFAOYSA-N 195.184 1.840 0 30 ADAC CC(=O)c1ccc(N)c(F)c1F 75926141 CVAXOHYDELUTFE-UHFFFAOYSA-N 171.146 1.750 0 30 ADAC N[C@@H]1CCOc2cc(F)c(F)cc21 95639004 GOQOIXARHKVMLS-MRVPVSSYSA-N 185.173 1.747 0 30 ADAC O=C(O)[C@]12C[C@H]3C[C@@H](C1)[C@H]2C3 100043932 DKPJKMMCYJSORZ-XZMZPDFPSA-N 152.193 1.507 0 30 ADAC NCc1ccccc1C[C@H]1CCNC1 144108230 RBWPPGOYVOHPPC-SNVBAGLBSA-N 190.290 1.297 0 30 ADAC CC(=O)[C@@H]1O[C@H]1[Si](C)(C)C 196430324 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1.158 0 30 ADAC COC(=O)[C@H](C(C)=O)C1CCCCC1 4254092 NUGGQIWQPPASAV-SNVBAGLBSA-N 198.262 1.945 0 30 ADAC COc1ccc(F)c2cn[nH]c12 14986079 IMRWTEVYVSFJKW-UHFFFAOYSA-N 166.155 1.711 0 30 ADAC CC(=O)c1ccccc1CN 21298208 ASYUIRPYOWFUHU-UHFFFAOYSA-N 149.193 1.348 0 30 ADAC COc1ccc2c(c1OC)C[C@H](N)C2 29223379 OVOZNCAEVHJDNY-MRVPVSSYSA-N 193.246 1.130 0 30 ADAC COC(=O)c1oc(C(C)(C)C)cc1N 39084440 DSZCOTJMFIVGTB-UHFFFAOYSA-N 197.234 1.946 0 30 ADAC CCOc1ncc(CN)s1 39134482 HNPKLTOWQDDPQR-UHFFFAOYSA-N 158.226 1.001 0 30 ADAC CC(C)(C)C[C@H](N)CCO 44233853 QRTGHBWVLIUBDT-SSDOTTSWSA-N 145.246 1.132 0 30 ADAC COc1c(F)cccc1CON 75119006 IPPKEDJRTCIESR-UHFFFAOYSA-N 171.171 1.225 0 30 ADAC C[C@@H]1CCC[C@]1(C)CN 77260088 LOANGZHZONGGCT-HTQZYQBOSA-N 127.231 1.771 0 30 ADAC C[C@H](N)c1ccnc(Cl)c1F 83591500 OTVJSBROTPNWLA-BYPYZUCNSA-N 174.606 1.894 0 30 ADAC N#C[C@@]1(C(=O)O)C[C@H]2C=C[C@H]1C2 141919568 KLMMYNMIJLTRCX-ZKWXMUAHSA-N 163.176 1.177 0 30 ADAC CCO[C@@H]1CCNCC1(C)C 222931027 OZASUIICEWISRM-MRVPVSSYSA-N 157.257 1.411 0 30 ADAC in-vitro Nc1cc(SC2COC2)ccn1 227674853 DGXZLFVBWFYYMJ-UHFFFAOYSA-N 182.248 1.155 0 30 ADAC CCC1(N)CC(C)(C)C1 259354129 PTTPOVNWUFNMGZ-UHFFFAOYSA-N 127.231 1.914 0 30 ADAC CCCOC[C@@H](C)C(C)=O 39069333 KZGQWMQHPSKEPO-SSDOTTSWSA-N 144.214 1.638 0 30 ADAC c1cc2sc3c(n2c1)C3 39078163 FYGIODNPZWCBHH-UHFFFAOYSA-N 135.191 1.905 0 30 ADAC NC1=NCc2ccc(F)cc21 71372393 SZMIZUFNIBWLFW-UHFFFAOYSA-N 150.156 1.045 0 30 ADAC in-vitro CC1(C)C[C@@]1(Br)C(=O)O 80675665 QWWABPIBQUPWPY-ZCFIWIBFSA-N 193.040 1.635 0 30 ADAC O=[N+]([O-])c1ccc([CH]O)cc1 100077690 PEDHNIYTYQYWRT-UHFFFAOYSA-N 152.129 1.477 0 30 ADAC COC(=O)c1ccnc2ncccc12 104461497 OLCRSKVYJXNGLF-UHFFFAOYSA-N 188.186 1.416 0 30 ADAC CCCc1cn(CC)c(C(N)=O)c1N 140829392 KWVPAJYZQKEKCH-UHFFFAOYSA-N 195.266 1.142 0 30 ADAC C1CO[C@@H](C[C@H]2CCNC2)C1 149520105 YSZRAPPHXBXUTL-RKDXNWHRSA-N 155.241 1.165 0 30 ADAC c1ccc(Nc2cn[nH]c2)nc1 238541179 SNXPFJDTPZHLPP-UHFFFAOYSA-N 160.180 1.548 0 30 ADAC Cc1ccc2c(c1)[C@@H](N)[C@@H](C(=O)O)C2 259603723 DHBWCVTVEBCHKV-VHSXEESVSA-N 191.230 1.252 0 30 ADAC CC(=O)[C@@H]1CC[C@@H]1CC(=O)O 39070194 NVMWBNQWXAOQQO-RQJHMYQMSA-N 156.181 1.076 0 30 ADAC BrC1=NOCC1 39088396 UAIAMMKWZFRBSD-UHFFFAOYSA-N 149.975 1.115 0 30 ADAC CCOC(=O)CC(=O)[C@@H](C)CC 39434893 KHIHEUAINZCGRS-ZETCQYMHSA-N 172.224 1.555 0 30 ADAC in-vitro CCOC(=O)[C@@H](N)CCC(C)(C)C 44356410 VEQMQWAIJIYCFK-QMMMGPOBSA-N 187.283 1.703 0 30 ADAC in-vitro Cc1nc2n(c1C(=O)O)C[C@@H](C)CC2 84355526 ZXZWRIFVPJSDHI-LURJTMIESA-N 194.234 1.472 0 30 ADAC NC1(c2ncccc2F)CC1 91691822 QHIQAQLAGVLZBM-UHFFFAOYSA-N 152.172 1.169 0 30 ADAC COc1ccc(C(C)=O)c(F)n1 95762227 XPAVDKLDFKIKIP-UHFFFAOYSA-N 169.155 1.432 0 30 ADAC O=C1NCCc2c1ccnc2Cl 95764249 SAIUZWRCECJZQI-UHFFFAOYSA-N 182.610 1.021 0 30 ADAC NCc1c(F)ccc2[nH]cnc12 238606970 XQHFJVABZMPAPQ-UHFFFAOYSA-N 165.171 1.161 0 30 ADAC O[C@@H]1CCC[C@@H]2C[C@@H]2C1 238711415 VWFDITGJWOEKNH-BWZBUEFSSA-N 126.199 1.557 0 30 ADAC CSC(=S)S 32224189 IXAOZLQUOVRCEO-UHFFFAOYSA-N 124.255 1.564 0 30 ADAC CC1=C(Cl)C(=O)OC1 33639432 RZQNZDURDLIZRR-UHFFFAOYSA-N 132.546 1.056 0 30 ADAC Cc1cnc2ncccc2n1 34412916 OPYWACMELIMCPE-UHFFFAOYSA-N 145.165 1.333 0 30 ADAC Cc1ccnc(N(C)C)c1N 36250501 SNWVQPFZENLXAF-UHFFFAOYSA-N 151.213 1.038 0 30 ADAC C[C@@]12CCCCC(=O)[C@H]1O2 36455634 ZRGFYIZBOFMVNN-HTQZYQBOSA-N 140.182 1.287 0 30 ADAC COC(=O)C1=C(O)CCS1 39251273 WUTPQAHPRDRJCK-UHFFFAOYSA-N 160.194 1.066 0 30 ADAC C1CC[C@@H]2CNCO[C@H]2C1 39258460 FUZGOPSYMYKTHO-SFYZADRCSA-N 141.214 1.123 0 30 ADAC Cc1cc(-c2ccco2)nc(N)n1 52837957 BZDGUQXZLQUJHE-UHFFFAOYSA-N 175.191 1.627 0 30 ADAC Cc1cc(CN)ccc1C(=O)O 75546733 YMGUSOBWEUGITL-UHFFFAOYSA-N 165.192 1.152 0 30 ADAC Clc1noc(-c2ccoc2)n1 95347825 WVAKANGZESXILV-UHFFFAOYSA-N 170.555 1.983 0 30 ADAC in-vitro COC(=O)[C@@H]1CCCC[C@@H](O)C1 107302096 ZHRDIMPOOMEFHY-HTQZYQBOSA-N 172.224 1.101 0 30 ADAC O=C1C[C@H]2CC[C@@H]1C[C@H]2C(=O)O 146553574 VEIXZWOLIRWSDW-FSDSQADBSA-N 168.192 1.076 0 30 ADAC O=C(O)[C@H]1CC[C@@H]2CC[C@@H]21 199081288 VWHAMUYEURGAJM-ACZMJKKPSA-N 140.182 1.507 0 30 ADAC COC(C)(CNCC(C)(C)C)OC 2090611705 FYLNDCVALJGHMQ-UHFFFAOYSA-N 189.299 1.631 0 30 ADAC COc1cc(OC)c2c(c1)C(=O)OC2 384867 FJPMLTZXTKBVKX-UHFFFAOYSA-N 194.186 1.374 0 30 ADAC in-vitro C[C@@H](CCO)CC(C)(C)CO 6020619 GZZLQUBMUXEOBE-QMMMGPOBSA-N 160.257 1.414 0 30 ADAC COc1cc(OC)cc(C(C)(C)N)c1 19682482 WHXKBXBUTBESBG-UHFFFAOYSA-N 195.262 1.898 0 30 ADAC CC(C)C[C@@H](CN)N1CCCCC1 22214848 QKIPINBBFOGIHI-NSHDSACASA-N 184.327 1.846 0 30 ADAC CCOC(=O)c1ccccc1NC=O 32142177 XOCJRBSNCVFRPR-UHFFFAOYSA-N 193.202 1.432 0 30 ADAC N[C@@H]1CCc2ccccc2OC1 34462645 ZXCBMTVJPMHQBK-SECBINFHSA-N 163.220 1.339 0 30 ADAC C/C(=C\CN)CCCC(C)(C)O 38636176 RJZZKFVNBRIPQD-RMKNXTFCSA-N 171.284 1.833 0 30 ADAC CNc1cccnc1C(C)=O 38995613 BMYQAFLMKUVGAM-UHFFFAOYSA-N 150.181 1.326 0 30 ADAC C/C(=C1/C[C@H]1C(=O)O)C1CC1 39066276 QTHJCUHFMGTJEB-WVXIBAHESA-N 152.193 1.817 0 30 ADAC COC(=O)N1C=CC(C)C=C1 39087806 FZKGTQVFJDMBPS-UHFFFAOYSA-N 153.181 1.732 0 30 ADAC OC1(c2ccccc2F)CC1 54346158 BQTQCOAROVJUMX-UHFFFAOYSA-N 152.168 1.807 0 30 ADAC O[C@H](c1cnccn1)C(F)(F)F 69049145 XPQOAMXGEIAXRT-RXMQYKEDSA-N 178.113 1.072 0 30 ADAC NC[C@@H](CO)c1cccc(Cl)c1 71499718 YGPBQEOFGNZSSO-QMMMGPOBSA-N 185.654 1.375 0 30 ADAC in-vitro CCSC1(C(=O)O)CC1 83484392 JCUIHVDCEXBRMM-UHFFFAOYSA-N 146.211 1.357 0 30 ADAC in-vitro Nc1ccc(CCC(=O)O)cc1F 88190017 YJGVHBJUBRNLCR-UHFFFAOYSA-N 183.182 1.425 0 30 ADAC Nc1ncnc(Cl)c1C(F)(F)F 96300591 YGTGEPANSPZGMM-UHFFFAOYSA-N 197.547 1.731 0 30 ADAC C[C@@]12CC[C@@H]1CNC2 213528764 OWORXBKZISNTCF-RQJHMYQMSA-N 111.188 1.006 0 30 ADAC FC(F)(F)[C@]12CC[C@@H]1CNC2 307000032 HJDDATOQDHWPAH-RITPCOANSA-N 165.158 1.548 0 30 ADAC O=C(O)C[C@@H]1CCC(F)(F)CO1 885375172 CGBWOESJJHBVER-YFKPBYRVSA-N 180.150 1.275 0 30 ADAC CCC1(CO)CCC(CO)CC1 5819466 JYQMOHNWAKXCDM-UHFFFAOYSA-N 172.268 1.558 0 30 ADAC C[C@H]1CC[C@@H](C)CN1 32161723 ICBFNPPCXPMCBP-RQJHMYQMSA-N 113.204 1.394 0 30 ADAC in-vitro OC[C@H](F)COc1ccccc1 34589100 FQKQBMLTXIZUJU-QMMMGPOBSA-N 170.183 1.396 0 30 ADAC COCC[C@H]1CCCC1=O 39474544 MXNHBXYFTYEVDJ-SSDOTTSWSA-N 142.198 1.392 0 30 ADAC in-vitro C1CNC2(C1)CCSCC2 83269103 NXTQEHANZHNVJM-UHFFFAOYSA-N 157.282 1.636 0 30 ADAC CC1([C@]2(C)C[C@@H]2N)CC1 87366475 MZOJCTLXKPJMNY-POYBYMJQSA-N 125.215 1.524 0 30 ADAC Cn1cc([C@H]2CCC[C@@H]2C(=O)O)cn1 87926969 JYQAKKNIEBIHOL-BDAKNGLRSA-N 194.234 1.388 0 30 ADAC C/C=c1/cccc/c1=C(/C)O 100220010 RCHPYQLFPCSHLJ-HMCCMZENSA-N 148.205 1.173 0 30 ADAC CCCn1c(C)nc(C)c1N 104907569 JEGSUSPFIVRIPL-UHFFFAOYSA-N 153.229 1.492 0 30 ADAC C[C@@H](N)C[C@@H]1CCCCN1C 107948045 IHWRCCVYUBWINU-BDAKNGLRSA-N 156.273 1.208 0 30 ADAC CC(C)(N)[C@H](C(=O)O)c1ccccc1 148313004 CSCRCVUJOQDLFJ-VIFPVBQESA-N 193.246 1.592 0 30 ADAC in-vitro O=C(O)C1(n2cc(Cl)cn2)CC1 221009548 XKQWMNQELZDIST-UHFFFAOYSA-N 186.598 1.110 0 30 ADAC FC(F)(F)[C@H]1CCn2ccnc2N1 236113229 VEDWCDOCHIGQLW-RXMQYKEDSA-N 191.156 1.630 0 30 ADAC ClC1(c2cc[nH]n2)CC1 575588391 VXLKIIMHHWRIAM-UHFFFAOYSA-N 142.589 1.638 0 30 ADAC CCc1cnc(CCN)s1 11886318 LAMUPMFDHQLUII-UHFFFAOYSA-N 156.254 1.207 0 30 ADAC in-vitro CN(C)C=CC(=O)c1ccccc1O 12367273 SVBCOAAIOJDZNC-UHFFFAOYSA-N 191.230 1.650 0 30 ADAC Cc1ccc([C@@H](C)O)o1 20030842 NYWUEUASUFTGQW-ZCFIWIBFSA-N 126.155 1.641 0 30 ADAC Cc1nc([C@H](C)O)cs1 37461733 ACSHMDVBFQODIU-BYPYZUCNSA-N 143.211 1.505 0 30 ADAC in-vitro c1cc2nnsc2cn1 39051122 DNWLQCBSEZHTMF-UHFFFAOYSA-N 137.167 1.086 0 30 ADAC O=C(CF)c1cccnc1 39051321 UFHQCGXMZJAGNG-UHFFFAOYSA-N 139.129 1.234 0 30 ADAC CC(=O)C(C)(F)F 39347537 MTESXKMRPCASBP-UHFFFAOYSA-N 108.087 1.231 0 30 ADAC Clc1ncnc2c1CCO2 84227195 BACUQWMJZXSMKW-UHFFFAOYSA-N 156.572 1.065 0 30 ADAC O=Cc1ncc(Cl)cc1O 95763758 LQLVFVJPWKAYAZ-UHFFFAOYSA-N 157.556 1.253 0 30 ADAC OC[C@@]12CC[C@@H](C1)[C@@H]1CCC[C@@]12CO 238697660 FGUUNXDRMVKHCF-NNYUYHANSA-N 196.290 1.558 0 30 ADAC in-vitro COC(=O)c1noc(C(C)(C)C)n1 261287187 YDURMRVDBDQNDR-UHFFFAOYSA-N 184.195 1.154 0 30 ADAC F[C@H]1CNCC[C@@H]1N1CCCCC1 575499012 PPNYOPTVJSKOPB-UWVGGRQHSA-N 186.274 1.172 0 30 ADAC CC(C)(C(=O)O)c1cncs1 575510401 CMLLZLOJUUBLIZ-UHFFFAOYSA-N 171.221 1.505 0 30 ADAC O=C(O)[C@H]1CC(=O)C12CC(F)(F)C2 2265364047 NQWVNUCULQCCIE-SCSAIBSYSA-N 190.145 1.076 0 30 ADAC CC[C@@H]1CCCC(=O)O1 5923285 JFVQYQDTHWLYHG-ZCFIWIBFSA-N 128.171 1.492 0 30 ADAC CCc1ccccc1P(=O)(O)O 19910333 HJONNNXQWUWENQ-UHFFFAOYSA-N 186.147 1.052 0 30 ADAC CCc1cncnc1 34295138 MJTSPTRANGPNRJ-UHFFFAOYSA-N 108.144 1.039 0 30 ADAC in-vitro C[C@@H](CO)CCCCCCO 34596445 SDQROPCSKIYYAV-SECBINFHSA-N 160.257 1.558 0 30 ADAC O=c1ccnc(C2CCCC2)[nH]1 37756662 LIKXGOMSLBFNCR-UHFFFAOYSA-N 164.208 1.428 0 30 ADAC CCN1CC[C@H](C(C)C)C1 38862625 OYRYPMKVJHXTSC-VIFPVBQESA-N 141.258 1.984 0 30 ADAC O=C1N2CCC[C@H]2c2cccn21 223485919 WFUBXCGMQRZLMK-QMMMGPOBSA-N 162.192 1.607 0 30 ADAC COc1ccc2ccnn2c1 238376892 BGDSXWDVBKRYGV-UHFFFAOYSA-N 148.165 1.343 0 30 ADAC CC(=O)COC(C)C 37344643 SICINPWJIHTHON-UHFFFAOYSA-N 116.160 1.000 0 30 ADAC in-vitro COC(=O)C[C@@H](N)C1CCCC1 38966875 DBVNXOZIQQNAJE-MRVPVSSYSA-N 171.240 1.067 0 30 ADAC O=C(O)C1=CSCS1 39065998 AZROSNOUIZOCDY-UHFFFAOYSA-N 148.208 1.350 0 30 ADAC CN(C)C(=O)C=C1CCCC1 39111617 DUWKCEBANLEPFG-UHFFFAOYSA-N 153.225 1.575 0 30 ADAC CN[C@@H]1CCc2ccc(OC)cc21 42405125 AIMITMIQEFTKGH-LLVKDONJSA-N 177.247 1.902 0 30 ADAC O=C(O)[C@@H]1C[C@@H]1C1CCCC1 51690474 ZRBBKMRFKSYVAN-HTQZYQBOSA-N 154.209 1.897 0 30 ADAC NCCCCC1CC1 70019589 JBVMHCMMNNUPMK-UHFFFAOYSA-N 113.204 1.525 0 30 ADAC in-vitro CONCc1ccc(C)o1 75067526 SXKCOMWMJSUKDF-UHFFFAOYSA-N 141.170 1.239 0 30 ADAC in-vitro C[C@@H](N)c1cnn(CC2CCC2)c1 83841976 WXQHYPFVKUYFEG-MRVPVSSYSA-N 179.267 1.703 0 30 ADAC FC1(F)CCC[C@@]12CCNC2 84239566 HQENERCVLGYTRL-ZETCQYMHSA-N 161.195 1.785 0 30 ADAC O=C1C[C@@H](c2cc(F)ccc2F)CN1 85134120 GOIBDZHZJSQVCD-ZCFIWIBFSA-N 197.184 1.568 0 30 ADAC COC(=O)C[C@@H]1CCCCCC1=O 95883997 CIMIDJSFNKWOHG-QMMMGPOBSA-N 184.235 1.699 0 30 ADAC C1=NN[C@@H](C2CCCCC2)C1 146974979 QZJGBSAJBSFROI-SECBINFHSA-N 152.241 1.914 0 30 ADAC C[C@@H]1C(=N)NC[C@@H]2CCC[C@H]12 147231343 FAGKEMJUWBXDFF-BIIVOSGPSA-N 152.241 1.619 0 30 ADAC CC(C)(C)CCCS(N)(=O)=O 148181133 RWLBNNGTZLHARS-UHFFFAOYSA-N 179.285 1.101 0 30 ADAC in-vitro O=C(O)[C@@H]1CCC[C@@H]2C[C@@H](O)CC[C@@H]21 238726579 KOXKKMGRIJEISW-XFWSIPNHSA-N 198.262 1.648 0 30 ADAC CN1C=CNC1=C1C=CC(=N)C=C1 725325387 YETLWYJWHHBJNI-UHFFFAOYSA-N 173.219 1.350 0 30 ADAC CC1CC=CC1 2039264 FWMRUAODTCVEQK-UHFFFAOYSA-N 82.146 1.973 0 30 ADAC CC[C@H](O)c1cccnc1 37464725 FIGGGNADMGYZFG-QMMMGPOBSA-N 137.182 1.525 0 30 ADAC COC(=O)NCCOC(C)(C)C 39139361 VSJRUCPXELYDGN-UHFFFAOYSA-N 175.228 1.158 0 30 ADAC C[C@]1(C2CC2)CCNC1 51955159 ZZOPCUPXWPRJSL-QMMMGPOBSA-N 125.215 1.396 0 30 ADAC NCc1nc2cnccc2s1 74339158 WRUWMHXUVGTRDP-UHFFFAOYSA-N 165.221 1.150 0 30 ADAC O=C1CNc2cc(F)ccc2N1 76595337 MAUOZEMZZULUTF-UHFFFAOYSA-N 166.155 1.190 0 30 ADAC O=C(O)c1[nH]ccc1C(F)(F)F 82397622 GTGHVOYUNXGSPS-UHFFFAOYSA-N 179.097 1.732 0 30 ADAC C1C[C@H]2C[C@@H]2CCN1 82411823 OVALKVVPPLZZRD-BQBZGAKWSA-N 111.188 1.006 0 30 ADAC OC[C@@H]1CC[C@@H]2C[C@@H]2C1 150337004 BVPIKJOUCKPVHU-PRJMDXOYSA-N 126.199 1.415 0 30 ADAC O=C1CC/C(=C/C2=NCCC2)N1 33846034 VZVGTVNKWALTOW-VURMDHGXSA-N 164.208 1.015 0 30 ADAC O=C(O)Nc1ccncc1 34331571 FKSXRCPGQMOMBI-UHFFFAOYSA-N 138.126 1.172 0 30 ADAC CC(C)(C)OC(=O)[C@@]1(C)CCCN1 70618292 WAOBLRSJQYXNJU-SNVBAGLBSA-N 185.267 1.470 0 30 ADAC OCCCCC(F)F 82027464 GPCDWSYXWIJMPJ-UHFFFAOYSA-N 124.130 1.414 0 30 ADAC CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1O 138906234 HXUXMDQJDDDOIJ-FXQIFTODSA-N 140.226 1.803 0 30 ADAC CNc1ccsc1C(=O)OC 141899567 OSKPFMSGZDCERA-UHFFFAOYSA-N 171.221 1.576 0 30 ADAC CCOC(=O)[C@@H](C)c1ncc[nH]1 148701988 ALOGOOFIMJJSTG-LURJTMIESA-N 168.196 1.076 0 30 ADAC O=C(O)C[C@@H]1C[C@H]2C[C@H]2C1 250672126 VFLUKLONYOJQIH-KVSKUHBBSA-N 140.182 1.507 0 30 ADAC O=C(O)[C@]1(c2ccccc2)C[C@H]1CO 6116549 PSMORJXEGALFGQ-ONGXEEELSA-N 192.214 1.021 0 30 ADAC O=C(O)c1cc(CCl)no1 12958121 IFKNAMMYAQKGNN-UHFFFAOYSA-N 161.544 1.112 0 30 ADAC CC(C)OCC(C)(C)C(=O)O 17549910 VSHOTYZJXRJBOA-UHFFFAOYSA-N 160.213 1.522 0 30 ADAC CC[C@H](C)c1cnc(=O)[nH]c1 39120971 RVGMWNNRDHCHHO-LURJTMIESA-N 152.197 1.283 0 30 ADAC NCc1cc2n(c1)CCCC2 82840496 JTKPUEHQCGNRMY-UHFFFAOYSA-N 150.225 1.283 0 30 ADAC COc1cnc2[nH]c(C(=O)O)cc2c1 84324455 BLICHPDSRSMZOI-UHFFFAOYSA-N 192.174 1.270 0 30 ADAC in-vitro NC1(c2cccc(O)c2)CC1 84328103 XETKQZJGDKSCLG-UHFFFAOYSA-N 149.193 1.340 0 30 ADAC CNC1CC(c2cccnc2)C1 87199837 QEGMRGCWSSHVNK-UHFFFAOYSA-N 162.236 1.547 0 30 ADAC COc1cnc(Cl)cc1C=O 95642380 UQVOGDSQASPDDH-UHFFFAOYSA-N 171.583 1.556 0 30 ADAC C1NC[C@]23CC[C@@H]2C[C@H]13 100247439 LMHZRVOXLVNPBX-BWZBUEFSSA-N 123.199 1.006 0 30 ADAC CC[C@@](C)(CN)COC 107396055 HQYVBKNCJCUZIY-ZETCQYMHSA-N 131.219 1.008 0 30 ADAC O=Cc1nocc1Br 107408042 HJVGLLKKTHGSIW-UHFFFAOYSA-N 175.969 1.250 0 30 ADAC Nc1c(F)ccc(O)c1F 143084490 UDLOPGNVOXYHHF-UHFFFAOYSA-N 145.108 1.253 0 30 ADAC C[C@@H]1CNCCc2ccc(O)cc21 238400610 BPZJXPSWBMCBSH-MRVPVSSYSA-N 177.247 1.641 0 30 ADAC C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1CN 575583534 NLPAFIJWILYOJD-NGJRWZKOSA-N 125.215 1.237 0 30 ADAC C[C@H]1CNc2c(cccc2C(=O)O)C1 958706450 GDGYXUWXTQKMIY-SSDOTTSWSA-N 191.230 1.989 0 30 ADAC C[C@@H]1COc2ccccc2C1=O 8689783 PYKLMHVJWGDWOH-SSDOTTSWSA-N 162.188 1.898 0 30 ADAC C[C@@H](O)[C@@H]1CC=CCC1 38611714 ZBTVKVSHKXTLBJ-HTQZYQBOSA-N 126.199 1.724 0 30 ADAC Cc1ccc(C(=O)[C@@H](F)CO)cc1 39054999 QCPXUWLNAGTVHK-VIFPVBQESA-N 182.194 1.508 0 30 ADAC CCN(C)C(=S)S 39078170 HWHRJJWYZASYGQ-UHFFFAOYSA-N 135.257 1.153 0 30 ADAC CN(CC1CC1)c1cncc(Cl)n1 42291590 FBNJRZRYXUFZIC-UHFFFAOYSA-N 197.669 1.976 0 30 ADAC in-vitro C1CN[C@H](C[C@H]2CCCO2)C1 69841585 NDVXMXRPJYOFMD-DTWKUNHWSA-N 155.241 1.308 0 30 ADAC CC1(C)CNCc2ccccc2O1 83272672 IAWAJAWAYZMKNF-UHFFFAOYSA-N 177.247 1.947 0 30 ADAC in-vitro Cn1ccnc1C(=O)C1CCOCC1 83719117 LNBRIJGQCIYBTI-UHFFFAOYSA-N 194.234 1.029 0 30 ADAC in-vitro Clc1[nH]ncc1Br 84251630 LASSLNHDRZFHLG-UHFFFAOYSA-N 181.420 1.826 0 30 ADAC Nc1nc2c(s1)[C@H](F)COC2 91305602 GOKZIFRYZOTBBP-GSVOUGTGSA-N 174.200 1.266 0 30 ADAC C[C@H](O)C[C@@H]1CCCCO1 128313378 QQFGIEKVRKWTCS-YUMQZZPRSA-N 144.214 1.326 0 30 ADAC CCOC(=O)[C@@H](N)CCC1CCCC1 300719496 AYTJJNTZSBVCHV-JTQLQIEISA-N 199.294 1.847 0 30 ADAC O=C(O)C=C=Cc1ccccc1 32297029 LHLLILMLCBGAJN-UHFFFAOYSA-N 160.172 1.940 0 30 ADAC Cn1cccc1-c1nccn1C 38324872 UJBFPRTXPCZEDM-UHFFFAOYSA-N 161.208 1.426 0 30 ADAC NC[C@H](O)c1cc(F)c(F)c(F)c1 59700759 JJASRZWXLGMVDJ-ZETCQYMHSA-N 191.152 1.096 0 30 ADAC CC(C)n1ncc(Br)n1 84308174 IQOOJPOQZYJYHK-UHFFFAOYSA-N 190.044 1.622 0 30 ADAC COC[C@H](CCN)C(C)C 84327947 NWIYYPGOAYSYHK-QMMMGPOBSA-N 145.246 1.254 0 30 ADAC O=C1CCc2ccccc2OC1 95617959 KKXKJOBVUSXAFR-UHFFFAOYSA-N 162.188 1.581 0 30 ADAC endogenous,in-man CC(F)(F)c1cc(C(=O)O)n[nH]1 204720973 JNVDWDPXDKFFJY-UHFFFAOYSA-N 176.122 1.220 0 30 ADAC Cc1cn2cc(C(=O)O)cc2c(C)n1 257935183 CCIKAUJJUGLWGC-UHFFFAOYSA-N 190.202 1.649 0 30 ADAC CC[C@H](C)[C@H](O)C[C@H](C)O 306437869 FNWJZNQLNMUDGE-BIIVOSGPSA-N 146.230 1.164 0 30 ADAC CC(=O)O[C@H]1COc2ccccc2C1 32168196 FSXDRJLJQCWABZ-SNVBAGLBSA-N 192.214 1.553 0 30 ADAC CC(C)=CCCN 32182210 KGNHJDRDIDXUHY-UHFFFAOYSA-N 99.177 1.301 0 30 ADAC in-vitro CCC[C@H](C)N(C)CCC(=O)OC 35247941 OFGLEEDDLJQSAU-VIFPVBQESA-N 187.283 1.670 0 30 ADAC CN[C@@H](c1ncc[nH]1)C(C)C 39132485 PJAYQFWTNQCFLZ-SSDOTTSWSA-N 153.229 1.326 0 30 ADAC C[C@@H](CC(=O)O)[C@H](C)CC(=O)O 39318115 JSDLZYHSBDSAGZ-OLQVQODUSA-N 174.196 1.208 0 30 ADAC C[C@H]1CNCCN1c1ccccc1F 41206687 CWXILLBXHNOJHB-VIFPVBQESA-N 194.253 1.624 0 30 ADAC in-vitro OCc1snc(Cl)c1Cl 116253595 DVPGIHUMECXCPW-UHFFFAOYSA-N 184.047 1.942 0 30 ADAC in-vitro COc1ccnc(F)c1C 145879203 PQOZJNMYWKQKMZ-UHFFFAOYSA-N 141.145 1.538 0 30 ADAC Cc1c(F)ccn2cnnc12 238495868 ZQGQRTMCVMIMOO-UHFFFAOYSA-N 151.144 1.177 0 30 ADAC NCCCCNOCc1ccccc1 238561284 VEGOOVMQKQHART-UHFFFAOYSA-N 194.278 1.447 0 30 ADAC O[C@@H]1CCCC[C@H]1[C@H]1CCCN1 238854522 OEMWXHAJDDYVBK-IVZWLZJFSA-N 169.268 1.290 0 30 ADAC in-vitro C1C[C@]23CNC[C@@H]2C[C@H]13 306920069 LMHZRVOXLVNPBX-BIIVOSGPSA-N 123.199 1.006 0 30 ADAC CC1(C)NCCC12CC2 2265384898 FOKAKFATPGTCQE-UHFFFAOYSA-N 125.215 1.539 0 30 ADAC CN[C@@H](C)CCC(=O)c1cccnc1 2583565 LIRHFAXVOXQQEB-VIFPVBQESA-N 192.262 1.652 0 30 ADAC OCOCOCOCc1ccccc1 33506286 VSPMOFKIMQJPCS-UHFFFAOYSA-N 198.218 1.101 0 30 ADAC CCOC(=O)N1[C@@H](COC)C1(C)C 34414569 KNWAEJPHAJDBJT-BYDSUWOYSA-N 187.239 1.252 0 30 ADAC O=C(n1cccc1)C(F)(F)F 39054814 QIZWBTIFYIMVSA-UHFFFAOYSA-N 163.098 1.691 0 30 ADAC O=NN(O)c1ccccc1F 39088665 MDAMIXOTMDVOHJ-UHFFFAOYSA-N 156.116 1.703 0 30 ADAC CC(C)[C@H]1COC(C)(C)N1C=O 39104534 VWDRQMVISFKXIG-MRVPVSSYSA-N 171.240 1.236 0 30 ADAC CCOC(=O)[C@@H](N)C[C@H]1CC=CCC1 44339136 BAGJXEUZMYNDOY-UWVGGRQHSA-N 197.278 1.623 0 30 ADAC CN1CCCN[C@@H](c2ccccc2)C1 62567530 WXGAOXOYHDIOCF-GFCCVEGCSA-N 190.290 1.653 0 30 ADAC N[C@@H](C[C@H]1CCCO1)C(F)(F)F 82717297 QOINFZXOMMMZBQ-RITPCOANSA-N 183.173 1.445 0 30 ADAC Cn1c(Cl)nc2cnccc21 104462814 OQEOCLBLBCXUQE-UHFFFAOYSA-N 167.599 1.622 0 30 ADAC in-vitro CCC1=NO[C@@H](CC(=O)O)C1 197101069 RJGVYIKJSMBGDK-ZCFIWIBFSA-N 157.169 1.016 0 30 ADAC C[C@H](N)c1cnn(C2CC2)c1 213676144 INANGUPQKQXTHB-LURJTMIESA-N 151.213 1.238 0 30 ADAC COC(=O)c1ccccc1C1(N)CC1 238407050 XTHDKMMCHOGFRJ-UHFFFAOYSA-N 191.230 1.421 0 30 ADAC Cn1nnc2c(Cl)nccc21 1558656 USOZWBFLRCFYDC-UHFFFAOYSA-N 168.587 1.017 0 30 ADAC Cc1csc2ncc(C(=O)O)n12 36255209 OYOMMXTUBZYEGS-UHFFFAOYSA-N 182.204 1.402 0 30 ADAC COc1cnc(OC(C)=O)c(OC)c1 39117146 SGJOYBNHOZBKPZ-UHFFFAOYSA-N 197.190 1.024 0 30 ADAC Cc1c(F)cc([N+](=O)[O-])cc1C(=O)O 115232577 VEXVJNNOFZBSSW-UHFFFAOYSA-N 199.137 1.741 0 30 ADAC COC1=NCC(C)(C)CC1 117872270 ABWQHWRGXRBYHL-UHFFFAOYSA-N 141.214 1.851 0 30 ADAC Nc1nccc2ccc(C=O)cc12 145010562 VOEIBIGIMNRHCF-UHFFFAOYSA-N 172.187 1.630 0 30 ADAC Cc1cc(N)nc2ccc(N)cc12 215991714 RTLBVOMPQYBAQP-UHFFFAOYSA-N 173.219 1.708 0 30 ADAC in-vitro CC(C)(F)Cn1cc(N)cn1 685951121 LBNGFMMZNBPHAH-UHFFFAOYSA-N 157.192 1.213 0 30 ADAC CC1(C)CCC2(CNC2)CO1 716064233 IDDUTCGHFPOGBR-UHFFFAOYSA-N 155.241 1.165 0 30 ADAC O[C@@H]1Cc2cccc(Cl)c2C1 958680250 PUWIAORBBNXCCT-SSDOTTSWSA-N 168.623 1.800 0 30 ADAC C=C/C=C(\C)C(=O)OCC 2036627 RAGCEPJTMUOFDX-VOTSOKGWSA-N 140.182 1.682 0 30 ADAC N[C@H](C1CCOCC1)C1CC1 17764351 BJPHMYGQSFUWNI-VIFPVBQESA-N 155.241 1.150 0 30 ADAC CC(=O)CSc1ncccc1O 32179504 TZLVYRWBAOUMQN-UHFFFAOYSA-N 183.232 1.468 0 30 ADAC Cc1cccc2c1OCC[C@H]2O 33494973 QHICYGQJHBFCPI-SECBINFHSA-N 164.204 1.811 0 30 ADAC in-vitro Fc1ccc(C2CCNCC2)cn1 38539352 HHFXISZXSFDVQY-UHFFFAOYSA-N 180.226 1.688 0 30 ADAC Cc1cc(C(C)C)c(N)nn1 39118227 WOYZKVZZODHILN-UHFFFAOYSA-N 151.213 1.491 0 30 ADAC NCc1cnc(-c2ccccc2)cn1 75576917 SADMFBOPPFHFCK-UHFFFAOYSA-N 185.230 1.602 0 30 ADAC CC(F)(F)[C@H]1CCCN1 107272427 RIBSABPHIYUHOK-RXMQYKEDSA-N 135.157 1.394 0 30 ADAC CC1(C)CCCC(=O)O1 113953446 NALPFDQXLZMHJD-UHFFFAOYSA-N 128.171 1.492 0 30 ADAC in-vitro COC(=O)[C@H]1CC(C(C)(C)C)=NO1 136721917 HNQQGBGGDREVTM-ZCFIWIBFSA-N 185.223 1.350 0 30 ADAC CCC(=O)Nc1cc([C@H](C)N)ccn1 143646231 DLVOSZOUISIYEU-ZETCQYMHSA-N 193.250 1.450 0 30 ADAC CC(F)(F)c1ccc(C(=O)O)nc1 144539918 DLQXGKDFHQVJOP-UHFFFAOYSA-N 187.145 1.892 0 30 ADAC NCc1cccc(-c2cc[nH]n2)c1 20440105 LCEPVUBFYNACIV-UHFFFAOYSA-N 173.219 1.535 0 30 ADAC N[C@H]1CCc2ccccc2OC1 34462644 ZXCBMTVJPMHQBK-VIFPVBQESA-N 163.220 1.339 0 30 ADAC COCCC[C@H](N)c1cccnc1 53817064 FUECMSNVHRHPHT-JTQLQIEISA-N 180.251 1.508 0 30 ADAC Cc1ccc(NO)cc1NO 60084899 VDLVETYZHQHQSP-UHFFFAOYSA-N 154.169 1.597 0 30 ADAC CS[C@@H]1CCC[C@H]1C(=O)O 62766668 MWERMNICRWLMSW-PHDIDXHHSA-N 160.238 1.603 0 30 ADAC in-vitro COCC1(N)CCCCC1 68575888 WHUIPYYPFKFEKJ-UHFFFAOYSA-N 143.230 1.294 0 30 ADAC in-vitro CN1Cc2ccccc2[C@@H]1CN 82404762 CLEVAQJKPQTDMI-JTQLQIEISA-N 162.236 1.132 0 30 ADAC C=C=C=CCl 96327922 MBTNHEHUPBFNRB-UHFFFAOYSA-N 86.521 1.679 0 30 ADAC Cc1ccnc(C(C)(C)C(=O)O)c1 113189699 CLVIVANVHDUWCV-UHFFFAOYSA-N 179.219 1.752 0 30 ADAC C1=CC2C=CC1[C@H]1OCO[C@H]21 196468663 BYHBYJLETXHUKE-GEPGNKONSA-N 150.177 1.100 0 30 ADAC NC(=O)c1cnc(C2CC2)s1 299890076 TWTPVZYSYSHUFY-UHFFFAOYSA-N 168.221 1.119 0 30 ADAC COc1ccc([C@H](C)CO)cc1 1765219 VIPNDDUFWVYIPH-MRVPVSSYSA-N 166.220 1.791 0 30 ADAC in-vitro C[C@H](C(=O)O)C(F)(F)C(F)F 17483661 JRYWLXOCDPKQHX-UWTATZPHSA-N 174.093 1.608 0 30 ADAC CCNc1c(C)nn(C)c1C 20135458 HMOXKQHAJHXDMH-UHFFFAOYSA-N 153.229 1.469 0 30 ADAC O=Cc1ncc(-c2ccccn2)o1 20445019 PTVARLHHKZVXAH-UHFFFAOYSA-N 174.159 1.549 0 30 ADAC CCC[C@@H]1CC=NN1 32215895 YJMMTFQSMKYWSB-ZCFIWIBFSA-N 112.176 1.134 0 30 ADAC CCCC(=O)[C@@H](C)C(C)=O 37634071 UQOOCVASVGYQCY-LURJTMIESA-N 142.198 1.581 0 30 ADAC CC(=O)[C@H]1CCCC12OCCO2 38865213 DLYNVAVICIRXAM-MRVPVSSYSA-N 170.208 1.119 0 30 ADAC CC(=C=O)c1ccncc1 39049094 HCIIAOQCLRPHPG-UHFFFAOYSA-N 133.150 1.317 0 30 ADAC NC[C@@H]1CCC[C@H](CNC(=O)O)C1 39129702 ZRDRLCWQDMIXFB-SFYZADRCSA-N 186.255 1.019 0 30 ADAC CCCC[C@@H]1O[C@@H]1C(C)=O 96334056 VKRREPCLXWIPRW-JGVFFNPUSA-N 142.198 1.533 0 30 ADAC COc1cc(O)cc(C(C)=O)c1O 101612322 IWEQNPUQLQPSJR-UHFFFAOYSA-N 182.175 1.309 0 30 ADAC biogenic CC(=O)c1ncc(C(F)(F)F)cn1 108340571 HHGLJGUUVSLSFC-UHFFFAOYSA-N 190.124 1.698 0 30 ADAC Cc1ccnc(F)c1F 201176382 IWENMMUGBHGGDI-UHFFFAOYSA-N 129.109 1.668 0 30 ADAC COC(=O)c1cc2cc[nH]c2[nH]1 221934884 JYJIWVVBJWMBTJ-UHFFFAOYSA-N 164.164 1.283 0 30 ADAC O[C@@H]1[C@H]2CCCC[C@H]21 250862226 QMIUADBGGPTBNU-ZMONIFLSSA-N 112.172 1.167 0 30 ADAC C[C@H]([C@H](F)C(=O)O)C(F)(F)F 575471655 KNYZBANUFNXXRD-GBXIJSLDSA-N 174.093 1.608 0 30 ADAC CO[C@H](O)C(Cl)(Cl)Cl 1726252 LVMUSFXOLZJHFU-REOHCLBHSA-N 179.430 1.321 0 30 ADAC O=[P@@H](O)[C@@H](O)[C@@H]1CC=CCC1 5426120 DSBHGCYOYNEWJN-RNFRBKRXSA-N 176.152 1.128 0 30 ADAC in-man O=C1COC[C@H]1CC1CC1 19128398 NPHPAYHSDQEJIQ-SSDOTTSWSA-N 140.182 1.002 0 30 ADAC CN(C)CC1(O)CCCCC1 19727541 CZRCDRZKRJGHGB-UHFFFAOYSA-N 157.257 1.243 0 30 ADAC CC(C)[C@@H](N)CN1CCCCC1 20073666 AEBCFQAXYZSMIZ-JTQLQIEISA-N 170.300 1.456 0 30 ADAC COc1c(C)ncnc1C 39052826 BRBAFNZYVYELOM-UHFFFAOYSA-N 138.170 1.102 0 30 ADAC C=C=C[C@@H](C)C(=O)O 59441809 NUYVHVKQYJCJLJ-RXMQYKEDSA-N 112.128 1.048 0 30 ADAC O=c1[nH][nH]cc2c3ccccc3nc1-2 100485770 PIMFNQXSGZLIIE-UHFFFAOYSA-N 185.186 1.356 0 30 ADAC C[S@@](=N)(=O)c1ccncc1 100506651 ZPCGCFGKAOWNSE-SNVBAGLBSA-N 156.210 1.117 0 30 ADAC C1N[C@@H]2C[C@H]3C[C@@H]1[C@H]2C3 202000566 DTURLBZWQNQFQH-RULNZFCNSA-N 123.199 1.004 0 30 ADAC C[C@@]1(C(=O)O)COc2ccccc21 212746212 KATGHGQTWIDEHA-SNVBAGLBSA-N 178.187 1.421 0 30 ADAC COC(=O)[C@@H](O)c1cccc(C)c1F 257949531 ARTBMSFOIWOCDH-VIFPVBQESA-N 198.193 1.341 0 30 ADAC CCn1ccnc1[C@@H]1OCCC[C@H]1N 307558646 FZIWXKNYLARCQS-RKDXNWHRSA-N 195.266 1.082 0 30 ADAC CC[C@@H](N)C1(O)Cc2ccccc2C1 388 QTZFSVVIXMRRLW-LLVKDONJSA-N 191.274 1.254 0 30 ADAC in-man CNc1ccc(NC(C)=O)ccc1=O 2017387 RFMKTEVOKJTKOQ-UHFFFAOYSA-N 192.218 1.047 0 30 ADAC CCC1=NO[C@@H](C(C)=O)C1 39069128 DLANIMXIMYMWLH-SSDOTTSWSA-N 141.170 1.130 0 30 ADAC CO[C@@H]1CC[C@H](O)[C@H](C(C)C)C1 39104562 LQMVQZMIRUEFIM-UTLUCORTSA-N 172.268 1.818 0 30 ADAC CN(C=O)c1nc2ccccc2s1 45237623 DDBPUFRDOGBXQK-UHFFFAOYSA-N 192.243 1.889 0 30 ADAC C[C@H](CN)c1nc2ccccc2o1 54334920 FYGVUVGJGNEHCM-SSDOTTSWSA-N 176.219 1.890 0 30 ADAC Nc1ccc(NC(=O)C2CCC2)cn1 61680488 HHBZKZJJYFMQJD-UHFFFAOYSA-N 191.234 1.402 0 30 ADAC O=C(O)c1cccc2cccn12 84304166 FSRPQLCQHIAMTO-UHFFFAOYSA-N 161.160 1.638 0 30 ADAC COc1ccc(C)nc1C(C)=O 213870573 BQJGXCPMPMUISS-UHFFFAOYSA-N 165.192 1.601 0 30 ADAC COc1ccc2c(c1F)NC(=O)C2 238397073 GQNKOWZTGJPPDI-UHFFFAOYSA-N 181.166 1.329 0 30 ADAC NNc1ccccc1C(F)F 306521591 NJQYYOXDXHWMBL-UHFFFAOYSA-N 158.151 1.910 0 30 ADAC CC(=O)O[C@H]1C=CCC1 5166348 JMTLGVPTXJYPBX-ZETCQYMHSA-N 126.155 1.268 0 30 ADAC CC(=O)Nc1ccc(C(C)=O)cc1F 33608524 VTSRUHHYVDPFBT-UHFFFAOYSA-N 195.193 1.987 0 30 ADAC Nc1cccc(O)c1C(F)(F)F 34768521 RUNYOYJSBYNOMZ-UHFFFAOYSA-N 177.125 1.993 0 30 ADAC Nc1ncnc(Cl)c1C1CC1 38540110 FXFFIVIQJGJJDP-UHFFFAOYSA-N 169.615 1.590 0 30 ADAC C[C@H]1CC(N)=N[C@@]2(C)[C@@H](F)[C@@H]12 39088696 SEUPTFCOZJJVLM-VXUIKNBNSA-N 156.204 1.110 0 30 ADAC c1ccn2cccc[nH]c-2nc1 45800788 SRPDFLKYIZXMBW-UHFFFAOYSA-N 159.192 1.763 0 30 ADAC NCCSCCc1ccsc1 69764901 IYVYXGWFINRFJL-UHFFFAOYSA-N 187.333 1.983 0 30 ADAC O=C(O)c1ccnc2c1CCCN2 95764008 KHTRTOWOFRJFNL-UHFFFAOYSA-N 178.191 1.138 0 30 ADAC CO[C@@H]1CCCC[C@H](C(=O)O)C1 107301664 DNVHINXMNIGPCU-JGVFFNPUSA-N 172.224 1.666 0 30 ADAC CC1(CO)C[C@@H]2C[C@H]2C1 126934512 HLWSXPYOJYJETE-BQBZGAKWSA-N 126.199 1.415 0 30 ADAC in-vitro CCCCC[C@@H](O)COC(C)=O 5821007 BABJHQSZOPRXRG-SECBINFHSA-N 174.240 1.491 0 30 ADAC CC[C@@H]1CCCCN1N=O 33505942 MSGAAMOWQYBUEE-SSDOTTSWSA-N 142.202 1.932 0 30 ADAC Cc1nsc2cccnc12 36458627 SKHRMOOEQZIWNU-UHFFFAOYSA-N 150.206 2.000 0 30 ADAC CC(=O)[C@@H]1C=C[C@@H](C(C)=O)C1 39069826 YFFBGERWBKBMBP-RKDXNWHRSA-N 152.193 1.357 0 30 ADAC COC1(C(C)C)CCN(C)CC1 39104546 KBGOAEAFIYQBLV-UHFFFAOYSA-N 171.284 1.753 0 30 ADAC COc1cccc(O[C@H](C)[C@@H](C)N)c1 41053987 YKMDWAMCRNZIEF-RKDXNWHRSA-N 195.262 1.810 0 30 ADAC O=CNn1cnc2ccc(Cl)cc21 95922897 JDQNIQISBWNISA-UHFFFAOYSA-N 195.609 1.390 0 30 ADAC O=C(O)[C@@H]1C[C@@H]2C[C@@H]2C1 104694338 IEEUSWYDXDXBNK-FMCRUOTFSA-N 126.155 1.117 0 30 ADAC CCCC1=N[C@H](C)CN[C@H]1C 135693233 ZFDNPQHGXONMHZ-SFYZADRCSA-N 154.257 1.608 0 30 ADAC COC(=O)c1c(F)ccc2c1OCO2 137185724 ITECBLQJGWNBRZ-UHFFFAOYSA-N 198.149 1.341 0 30 ADAC COc1ccccc1C[C@@H](C)N(C)N 138367323 POCZHVYABIHPEM-SECBINFHSA-N 194.278 1.432 0 30 ADAC CC(=O)c1ncc(Cl)n1C 212062057 ZEKGZIARIDUTIH-UHFFFAOYSA-N 158.588 1.276 0 30 ADAC COC(=O)C1(C[C@@H]2CO2)CCC1 669371743 XGXDLCFWOIHVRN-SSDOTTSWSA-N 170.208 1.119 0 30 ADAC CC1(C)Oc2c(O)cccc2C1=O 2530774 XLZCZWCXCBPEJR-UHFFFAOYSA-N 178.187 1.746 0 30 ADAC COC(=O)[C@@](C)(CN)c1ccccc1 5377234 YOOMBTZPWPECKZ-NSHDSACASA-N 193.246 1.076 0 30 ADAC in-vitro CS(=O)(=O)C=Cc1ccccc1 8614597 RJQJJDKSNFBCFC-UHFFFAOYSA-N 182.244 1.702 0 30 ADAC OCCCSc1ccccn1 35650376 PEGJUTOPVJLXFZ-UHFFFAOYSA-N 169.249 1.556 0 30 ADAC CC(C)CN1C[C@@H](C)NC[C@H]1C 39113778 QRUDEZKPVGCNGK-NXEZZACHSA-N 170.300 1.325 0 30 ADAC c1cncc(N2C[C@@H]3CC[C@H](C2)N3)c1 39115373 GFPKENYJHPZLJI-AOOOYVTPSA-N 189.262 1.022 0 30 ADAC COCCC(=O)N1CCCCC1 82389338 CJLLUXGLPVVKMT-UHFFFAOYSA-N 171.240 1.035 0 30 ADAC CCOC(=O)CC(=O)[C@H]1C[C@@H]1C 83809874 XGMKOYOFCPTMQM-BQBZGAKWSA-N 170.208 1.165 0 30 ADAC CC1(N)CC2(CCC2)C1 142459746 YVWGOLSXNJGCTI-UHFFFAOYSA-N 125.215 1.668 0 30 ADAC C=C1CC[C@H](C(=O)OC)[C@H]1C 142663300 UTBPRCUMAFZJJQ-YUMQZZPRSA-N 154.209 1.762 0 30 ADAC OC[C@@H]1[C@H]2CCC[C@H]21 238665487 WYAHVDWWLAYJOA-ZMONIFLSSA-N 112.172 1.025 0 30 ADAC O[C@H](c1ccccn1)C1CC1 17787005 QDRWKIFFBCXAPX-VIFPVBQESA-N 149.193 1.525 0 30 ADAC in-vitro CCC1=C[C@H]2C(=O)C[C@@H]2C1 18797452 QEGONAXSXKFDLY-JGVFFNPUSA-N 136.194 1.932 0 30 ADAC C[C@@H]1CCCC[C@]1(C)N 33610294 KMLNXROOABNOMI-SFYZADRCSA-N 127.231 1.914 0 30 ADAC CC[C@@H](O)c1cccc(O)c1 35569975 ZWEWBWNQZUJOIF-SECBINFHSA-N 152.193 1.836 0 30 ADAC Cc1ccc(CC(CO)CO)cc1C 38526355 ZLYNNDYPVKXKLE-UHFFFAOYSA-N 194.274 1.447 0 30 ADAC N[C@@H](C(=O)Cl)C1=CC=CCC1 38633878 XZCIFCPGYCFJNG-SSDOTTSWSA-N 171.627 1.356 0 30 ADAC CS[C@@H](CN)C(C)(C)C 43297883 XYKZQADASBMFQT-LURJTMIESA-N 147.287 1.723 0 30 ADAC in-vitro CCC(CC)[C@H](CCN)OC 82164260 YTPZXTSSQYKMLB-VIFPVBQESA-N 159.273 1.786 0 30 ADAC in-vitro Cc1nn(C)c(Cl)c1C 85018534 WVGCFMJLDLSWGA-UHFFFAOYSA-N 144.605 1.690 0 30 ADAC in-vitro CCC(=O)c1ncco1 104681061 UDFITZFJESBPIB-UHFFFAOYSA-N 125.127 1.267 0 30 ADAC NC[C@H](F)C1CCCCC1 107257572 KTDQWZARNJZURK-QMMMGPOBSA-N 145.221 1.864 0 30 ADAC CNc1nc(N)c(N=O)c(Cl)n1 238857073 YANVWYYLMGJGON-UHFFFAOYSA-N 187.590 1.152 0 30 ADAC in-vitro Cc1nnc([C@H]2CCCN[C@H]2C)o1 306917803 YKPLWLOZFLRDJB-XPUUQOCRSA-N 181.239 1.234 0 30 ADAC O=C(O)C[C@H]1CC[C@@H](C2CC2)O1 675050832 QKINABTWHHGBCW-SFYZADRCSA-N 170.208 1.419 0 30 ADAC CCCCOC(=O)c1ccc[n+](C)c1 1605121 HYVQYKZYAZARBD-UHFFFAOYSA-N 194.254 1.468 0 30 ADAC Nc1ccc(OCC(F)(F)F)cn1 19868922 KZPQLYYXBRUQRD-UHFFFAOYSA-N 192.140 1.605 0 30 ADAC C1=C(c2nccs2)CCNC1 35075430 KHXBVICOCXKUMW-UHFFFAOYSA-N 166.249 1.520 0 30 ADAC CO[C@@H]1CC[C@H](O)[C@@H](C(C)C)C1 39104563 LQMVQZMIRUEFIM-BBBLOLIVSA-N 172.268 1.818 0 30 ADAC CO[C@]1(C(=O)O)CCC[C@H](C)C1 41922699 CHPHIKDJUKGCDV-IONNQARKSA-N 172.224 1.666 0 30 ADAC Fc1cnccc1S 80450229 QSCRMYQITADJOU-UHFFFAOYSA-N 129.159 1.509 0 30 ADAC CN1CCN[C@@H](C2CCCCC2)C1 82875426 VPEGYEFVYDSVPG-LLVKDONJSA-N 182.311 1.470 0 30 ADAC CCc1nc(C(=O)O)[nH]c1Cl 84311363 WBRFPIVOPOBICF-UHFFFAOYSA-N 174.587 1.324 0 30 ADAC C[C@H]1CCC[C@@](O)(CO)C1(C)C 90726948 XSQFVMWJZDOWBE-WCBMZHEXSA-N 172.268 1.556 0 30 ADAC NC1=C(c2ccccc2)[C]=CC[C@@H]1N 100064767 KLYZMLCTCNIFEZ-NSHDSACASA-N 185.250 1.447 0 30 ADAC CC(=O)N[C@H]1CC[C@@H](C)CC1 101018508 SZDASIWYASCDLC-XWEPSHTISA-N 155.241 1.701 0 30 ADAC BrC1=COCC1 225538051 UOIIIRXJHXEIRK-UHFFFAOYSA-N 148.987 1.643 0 30 ADAC in-vitro C=CC(=O)Oc1ccc(O)cc1 5192909 NIUHGYUFFPSEOW-UHFFFAOYSA-N 164.160 1.484 0 30 ADAC O=C(O)C[C@@H]1C[C@H]1C1CC1 23842973 ODRQUBXBOGGQBQ-BQBZGAKWSA-N 140.182 1.507 0 30 ADAC Cc1[nH]nc(Cl)c1C(=O)O 26545307 YZRGCZRXBDFQPO-UHFFFAOYSA-N 160.560 1.070 0 30 ADAC O=C(O)CCCOC1CCOCC1 40991572 YCNUCQZUBKJRSF-UHFFFAOYSA-N 188.223 1.047 0 30 ADAC COC(=O)[C@H](CN)CC1CCCC1 51690112 YLDWHNCXHWEQFN-VIFPVBQESA-N 185.267 1.315 0 30 ADAC CCCCC1(O)CC1 54346392 ODGMSFYULMJQFQ-UHFFFAOYSA-N 114.188 1.702 0 30 ADAC CC(=S)NC(C)C 59819343 BOFBNSQUQQUDRF-UHFFFAOYSA-N 117.217 1.332 0 30 ADAC CC(C)(O)CCCC(=O)O 78749519 AEXLMBPGSBBPPF-UHFFFAOYSA-N 146.186 1.012 0 30 ADAC in-vitro CN(C)Cc1cc(F)ccc1CN 82864962 CVUUJUJAOGNWLM-UHFFFAOYSA-N 182.242 1.346 0 30 ADAC O=C(O)[C@]12CCC[C@H]1OCC2 84235048 XVWIHKFHKZHQTM-SVRRBLITSA-N 156.181 1.030 0 30 ADAC NCc1cscc1Br 86555357 HKIISVIQBGJWLN-UHFFFAOYSA-N 192.081 1.969 0 30 ADAC NCC(F)(F)c1ccc(F)cc1 95764036 KVOPXGCKWVEEPQ-UHFFFAOYSA-N 175.153 1.876 0 30 ADAC CC(=O)[C@](C)(N)Cc1ccccc1 144622195 PDPZPPUPQUQCNS-LLVKDONJSA-N 177.247 1.536 0 30 ADAC Cc1nc(C)c([C@H](C)O)[nH]1 238433740 MRVSTXIBWSRNHV-YFKPBYRVSA-N 140.186 1.080 0 30 ADAC COc1cccc([C@H]2C[C@@H](N)C2)c1 498036638 QTNLQBOTFHWSGT-AOOOYVTPSA-N 177.247 1.900 0 30 ADAC C1C[C@H]2S[C@@H]2C1 1566870 GYDYAIFGNFSDAP-RFZPGFLSSA-N 100.186 1.654 0 30 ADAC C[C@H](CN)Cc1ccccn1 11632979 YVBDVJAMUONDBV-QMMMGPOBSA-N 150.225 1.219 0 30 ADAC in-vitro CNC[C@H](OC)c1ccc(O)cc1 14719170 LVZUJPSBCGHXGZ-JTQLQIEISA-N 181.235 1.299 0 30 ADAC endogenous,in-man CC1(C)Oc2ccsc2[C@@H](N)[C@@H]1O 34420532 XKGVOPVKKXUCIE-SVRRBLITSA-N 199.275 1.280 0 30 ADAC OC[C@@H]1C[C@@H]2CCC[C@@H]21 34771020 AHDRZMIBSREKRW-FXQIFTODSA-N 126.199 1.415 0 30 ADAC Nc1ccc(-c2cccc(N)n2)nc1 35569562 VLCRGVLINCZMLB-UHFFFAOYSA-N 186.218 1.308 0 30 ADAC Cc1nc([C@@H](C)O)cs1 37461732 ACSHMDVBFQODIU-SCSAIBSYSA-N 143.211 1.505 0 30 ADAC in-vitro C=C1C=C(C)NC(C)=C1 39051440 MBTJZUJSSLZVHS-UHFFFAOYSA-N 121.183 1.953 0 30 ADAC CC12CCC(CC1)N(C=O)O2 39062789 XPAXQHRKXBYVJU-UHFFFAOYSA-N 155.197 1.091 0 30 ADAC C=Cc1c[nH]c(C(=O)OC)c1 45792874 VCXXDJWJJSFYLL-UHFFFAOYSA-N 151.165 1.444 0 30 ADAC NC(=O)N1CCCc2ccc(N)cc21 51296548 OLFJDPOCFXGWJU-UHFFFAOYSA-N 191.234 1.100 0 30 ADAC in-vitro CC(C)(C)[C@@H](N)c1ncccn1 52231936 ILZIFTUNFIBPMJ-ZETCQYMHSA-N 165.240 1.523 0 30 ADAC CCCC(=O)Cc1nccn1C 57380537 UGBHXMMUIQCVLQ-UHFFFAOYSA-N 166.224 1.332 0 30 ADAC OC[C@@H]1C[C@H]1Cc1ccccc1 59188556 WOIKQLZJBQULIH-MNOVXSKESA-N 162.232 1.858 0 30 ADAC Fc1cccc(COC2CNC2)c1F 62809917 SRLWXNDKWOKXJY-UHFFFAOYSA-N 199.200 1.453 0 30 ADAC O=C(CC(F)(F)F)C1CC1 70735802 BFZARKPIFOUSRN-UHFFFAOYSA-N 152.115 1.918 0 30 ADAC C[C@H]1C[C@H]2CC[C@@H](C2)N1 104695750 DXYXVBMJLDTMFS-RNJXMRFFSA-N 125.215 1.537 0 30 ADAC C[C@@]1(CCN)CC1(Cl)Cl 238855038 QFULRTHOYNSXGO-RXMQYKEDSA-N 168.067 1.919 0 30 ADAC CO[C@@H](C)C(C)C 14590614 JPUDLQKLSRSRGN-LURJTMIESA-N 102.177 1.677 0 30 ADAC CC(=O)SCCc1cnccn1 21999658 ISQDQGIMRGBRKS-UHFFFAOYSA-N 182.248 1.299 0 30 ADAC O=C1CC[C@H]2CCC=CCN12 28551696 KWYJCBGOOWUGHM-MRVPVSSYSA-N 151.209 1.327 0 30 ADAC CCc1ccc(OC)cc1CCO 39090060 ZZYPHGGDMPAGNK-UHFFFAOYSA-N 180.247 1.792 0 30 ADAC NC1(C(=O)OCc2ccccc2)CC1 39395256 IQXFFFYMZMLEPX-UHFFFAOYSA-N 191.230 1.221 0 30 ADAC CCC(=O)C1(N)CCCC1 82409946 UVSCMYBDMIBAFY-UHFFFAOYSA-N 141.214 1.237 0 30 ADAC C[C@@H]([C@@H](C)C(=O)O)n1cccn1 86295593 FSJRNLJYUBBNBH-RQJHMYQMSA-N 168.196 1.165 0 30 ADAC Cc1cnc(F)cc1CCN 95768458 DNEMMPVVFDNPAD-UHFFFAOYSA-N 154.188 1.030 0 30 ADAC c1cc2cnn3cnc(c1)c23 95922968 QPHDDQPXIJZGOK-UHFFFAOYSA-N 143.149 1.320 0 30 ADAC COc1cnn(C)c1Br 98095532 NJZVAMRAUGUSDR-UHFFFAOYSA-N 191.028 1.191 0 30 ADAC NCc1ccc2c(c1)CCCC2=O 98095973 GQIOWVRKRFEYDW-UHFFFAOYSA-N 175.231 1.664 0 30 ADAC Cc1c(F)ccn2c(N)cnc12 238495742 LLSDTYJSNDODAC-UHFFFAOYSA-N 165.171 1.364 0 30 ADAC N[C@H]1[C@@H]2[C@H]3C[C@@H]4[C@H]5C[C@H]([C@@H]2[C@H]35)[C@H]14 238855079 QJVKRKOJYPDHKU-LJRVRGGESA-N 161.248 1.092 0 30 ADAC in-vitro OC[C@@H]1CCC[C@H]2C[C@H]21 306486023 WEFVLVDJOWTJDZ-BIIVOSGPSA-N 126.199 1.415 0 30 ADAC CC1=C([Si](C)(C)C)[C@H]1C(=O)O 306757262 NCKCKIKGWBKBKS-LURJTMIESA-N 170.284 1.895 0 30 ADAC C[C@H](CN(C)C)[C@H]1CCCCN1 521398915 DHRZJGBMEWLHHB-NXEZZACHSA-N 170.300 1.326 0 30 ADAC FC(F)(F)[C@H]1NCCS1 19441091 FGTZSYSBYNJFDC-VKHMYHEASA-N 157.160 1.211 0 30 ADAC CC[C@H](C)C(=O)C(OC)OC 32223738 SLJQWQAYIRMBLJ-LURJTMIESA-N 160.213 1.221 0 30 ADAC COCc1ccccc1CO 34122840 GYPVNVDWCITVPO-UHFFFAOYSA-N 152.193 1.325 0 30 ADAC in-vitro Cc1ccc(C(C)C)n1CCO 39104168 DLDBOXTYABTPSR-UHFFFAOYSA-N 167.252 1.912 0 30 ADAC Nc1nc(N)c2cccc(Cl)c2n1 39326126 IFLLNPSMZSCYOH-UHFFFAOYSA-N 194.625 1.448 0 30 ADAC Cc1ccnc(NC2CCNCC2)c1 40434830 GTGPCVBMOITRFI-UHFFFAOYSA-N 191.278 1.554 0 30 ADAC Cc1c(C(=O)O)ccc([N+](=O)[O-])c1O 81119495 QQHHCJGJRUZPAU-UHFFFAOYSA-N 197.146 1.307 0 30 ADAC CC(C)(C)Oc1cccc(C(=N)N)n1 81621975 UUARTASDWZPQIK-UHFFFAOYSA-N 193.250 1.543 0 30 ADAC in-vitro CC(C)C[C@]1(C)CNCCO1 83471145 UTPWWLLVKLQVQD-SECBINFHSA-N 157.257 1.411 0 30 ADAC C[C@@H]1C(=O)C[C@H]1C 88177400 GLVGZXHESDAIMP-UHNVWZDZSA-N 98.145 1.231 0 30 ADAC C[C@@H](O)C(=O)C1(C)CCCCC1 212767435 ZWFZXQRNARHPCA-MRVPVSSYSA-N 170.252 1.907 0 30 ADAC in-vitro FC(F)(F)[C@@H]1CC12CNC2 708632440 UNWWRACUANCBQU-SCSAIBSYSA-N 151.131 1.158 0 30 ADAC CC[C@@H]1OC[C@@H]1C 2003462 ANULSIHYRBSZSF-WDSKDSINSA-N 100.161 1.431 0 30 ADAC CC[C@H]1CCC1=O 2564191 FZZIOLFULBXCKD-YFKPBYRVSA-N 98.145 1.376 0 30 ADAC C1C[C@@H]2S[C@@H]2C1 17148471 GYDYAIFGNFSDAP-SYDPRGILSA-N 100.186 1.654 0 30 ADAC CO[C@@H]1COc2ccccc2[C@@H]1N 19268604 JJQOGXMKYFUYSZ-ZJUUUORDSA-N 179.219 1.094 0 30 ADAC Cn1cc(C=O)c2cnccc21 34278422 KFIHPDWYJDXDOB-UHFFFAOYSA-N 160.176 1.386 0 30 ADAC Fc1ncccc1C1CCNCC1 38539215 FVRBPDYSPMCVLV-UHFFFAOYSA-N 180.226 1.688 0 30 ADAC NCc1ccc2c(n1)CCC2 39050762 NYGSKYXLMNWEQK-UHFFFAOYSA-N 148.209 1.029 0 30 ADAC CC1=N[C@H]2CCC[C@@H]2N=C1C 39113422 UEXCOFAQSFOTPJ-IUCAKERBSA-N 150.225 1.843 0 30 ADAC CCCCc1cc(CN)no1 39123951 XHEROXYTKVONSN-UHFFFAOYSA-N 154.213 1.476 0 30 ADAC CC(=O)Nc1cc(CN)ccc1F 39126495 CHOABEWMGJQRLC-UHFFFAOYSA-N 182.198 1.243 0 30 ADAC NNc1ccc2occc2c1 75538137 HWTKBLIUPZABDS-UHFFFAOYSA-N 148.165 1.718 0 30 ADAC NOCc1ccc(C(F)(F)F)cn1 95348161 YNUYEIFBTWUWQJ-UHFFFAOYSA-N 192.140 1.491 0 30 ADAC in-vitro c1cc2c3ncc(c2o1)CN3 100189259 AKDCGPOVSCJBOP-UHFFFAOYSA-N 146.149 1.753 0 30 ADAC O=C(O)C(F)(F)CC1CC1 107268203 YHMLWPWHDCDWJI-UHFFFAOYSA-N 150.124 1.506 0 30 ADAC O=C(O)c1nccn1C(F)(F)F 107339827 IAEJKWGNADOVJE-UHFFFAOYSA-N 180.085 1.058 0 30 ADAC O=[S@@]1CCOc2ccccc21 113410233 XIFJEYCKXWEVAN-NSHDSACASA-N 168.217 1.187 0 30 ADAC O=C(O)[C@]1(C(F)(F)F)CC[C@H](O)C1 199470279 OTLMLZSMRSASQE-NJGYIYPDSA-N 198.140 1.165 0 30 ADAC O=C(O)[C@]1(C(F)(F)F)CC[C@@H](O)C1 199472612 OTLMLZSMRSASQE-XINAWCOVSA-N 198.140 1.165 0 30 ADAC CC(C)(C)NC1CCC(=O)CC1 203376047 XOPJIPUZZSHGNP-UHFFFAOYSA-N 169.268 1.886 0 30 ADAC CCOC(=O)C1C[C@H](C)N[C@@H](C)C1 238250715 NQGXTWZJBZEJNV-YUMQZZPRSA-N 185.267 1.326 0 30 ADAC C[C@H]1C[C@@H]1c1cc(C(=O)O)no1 306389943 TVQRHFUTXODVDQ-WHFBIAKZSA-N 167.164 1.496 0 30 ADAC CC[C@@H](C)C1OCC=CCO1 4411096 OAQMKUPQHWANQM-MRVPVSSYSA-N 156.225 1.962 0 30 ADAC CC(C)[C@H]1CCC1=O 34454766 SHZQRYVAUCNNAV-ZCFIWIBFSA-N 112.172 1.622 0 30 ADAC Cn1ccc2cccc(O)c21 39059030 WXXOOVLYAHIFKW-UHFFFAOYSA-N 147.177 1.884 0 30 ADAC NCCSCCC(F)(F)F 70913874 BXARFLMCNMCPMP-UHFFFAOYSA-N 173.203 1.631 0 30 ADAC in-vitro Nc1ccc(-c2ncc[nH]2)cc1N 78685338 JNAWJWDZPDGUCJ-UHFFFAOYSA-N 174.207 1.241 0 30 ADAC Clc1nc([C@H]2CCOC2)ns1 83718923 WJQXRGKFHZCWGA-BYPYZUCNSA-N 190.655 1.695 0 30 ADAC Cc1cc(CO)co1 89228492 IVMUOQVJXSCZKF-UHFFFAOYSA-N 112.128 1.080 0 30 ADAC in-vitro CC(=O)c1ccc(OC(F)F)nc1 91356130 JCMKOGOMMONSBN-UHFFFAOYSA-N 187.145 1.886 0 30 ADAC CCc1cc(N)cc(OC)c1 144679659 RDGRQGHXAZQTQM-UHFFFAOYSA-N 151.209 1.840 0 30 ADAC O=C(O)CC1CC(C(F)F)C1 219370975 NRRQZBZEOKZGQO-UHFFFAOYSA-N 164.151 1.752 0 30 ADAC CO[C@H]1CNc2ccc(F)cc2C1 257834195 KPZQQBWAOJECCB-SECBINFHSA-N 181.210 1.809 0 30 ADAC CCOC(=O)[C@@H]1C[C@H]1C1CCOCC1 379529786 IFGYEOGCKPXGRC-VHSXEESVSA-N 198.262 1.612 0 30 ADAC OC[C@H]1CCN1C1CCCCCC1 584879888 NVKZXTPCUNGWOV-LLVKDONJSA-N 183.295 1.776 0 30 ADAC CC1(C)[C@@H](C(=O)O)CC12CC(=O)C2 2265383600 DMMQSGDSBDKZBN-SSDOTTSWSA-N 182.219 1.466 0 30 ADAC Cc1ccc(Cc2nn[nH]n2)cc1C 90114 QZAWPDXDYSRCMU-UHFFFAOYSA-N 188.234 1.407 0 30 ADAC CCc1cnc(OC)cn1 5956845 WPGWHDYIRYZAHO-UHFFFAOYSA-N 138.170 1.048 0 30 ADAC CCn1ccc(=O)c2ccc(C)nc21 5957028 FGFJOULNUAEAAQ-UHFFFAOYSA-N 188.230 1.725 0 30 ADAC C=C(C)[C@H]1C[C@@H](O)[C@H](C(C)=O)C1 39072373 PKPPLNVUIHXPEI-KXUCPTDWSA-N 168.236 1.539 0 30 ADAC NCC[C@H]1OCCc2ccccc21 70561867 YLNMRYQXJHZILH-LLVKDONJSA-N 177.247 1.649 0 30 ADAC CC1(C)CN(C2CCNCC2)C1 86662948 PVWQRBLKCWCFEV-UHFFFAOYSA-N 168.284 1.080 0 30 ADAC C[C@@H]1NCCCC1(C)C 104610159 RANAQUCVLMZHHX-ZETCQYMHSA-N 127.231 1.785 0 30 ADAC COc1ccn2ccc(C(=O)O)c2c1 238368593 UVETZEAWTAQZOO-UHFFFAOYSA-N 191.186 1.646 0 30 ADAC COC(=O)c1cc2c(O)nccc2o1 261193372 LFQLMRMUNAYNSL-UHFFFAOYSA-N 193.158 1.320 0 30 ADAC CC(C)N[C@@H]1CO[C@H](C)C1 335425963 OANRGGFQWNQXAA-SFYZADRCSA-N 143.230 1.162 0 30 ADAC Cc1ccccc1N1C[C@@H]2C[C@H]1CN2 2509495 JHXQWMSANKXJCW-QWRGUYRKSA-N 188.274 1.546 0 30 ADAC C1CC[C@@H](O[C@H]2CCCO2)OC1 5133887 MBOJVEMNLCGPFY-BDAKNGLRSA-N 172.224 1.666 0 30 ADAC c1cc2cncnc2cn1 34361081 PAQYIEZTLSDLQO-UHFFFAOYSA-N 131.138 1.025 0 30 ADAC CCC[C@@H]1N=C(OC)CN=C1OC 34479912 QVGDKBMGPDFUDM-ZETCQYMHSA-N 184.239 1.259 0 30 ADAC Cc1cccc([C@@H]2CNC(=O)O2)c1 41199734 LMHZGACSBRCTMO-VIFPVBQESA-N 177.203 1.776 0 30 ADAC COc1cncc([C@@H]2CCNC2)c1 74305990 JKNVMJJHDIDTTH-MRVPVSSYSA-N 178.235 1.167 0 30 ADAC C=CCP(C)(C)=O 78913291 LNPTVRAXAJIFRK-UHFFFAOYSA-N 118.116 1.795 0 30 ADAC NC[C@H]1[C@H]2c3ccccc3CC[C@H]21 82163890 LTVYOCMLTJJDDD-TUAOUCFPSA-N 173.259 1.921 0 30 ADAC in-vitro C[C@@H](N)COc1ccccc1C(=O)O 115708314 UWBZOUWRFBENTM-SSDOTTSWSA-N 195.218 1.111 0 30 ADAC Cc1ccc2[nH]c(Cl)nc2n1 206062976 FGFXRGSYXWWCHQ-UHFFFAOYSA-N 167.599 1.920 0 30 ADAC CCN1C=CN(C)[C@H]1C 256008520 WDXRMHIGMAONJV-SSDOTTSWSA-N 126.203 1.071 0 30 ADAC C[C@]1([C@H]2CCCO2)C[C@@H]1C(=O)O 259283789 MLLVVTKWJRUSDI-BHNWBGBOSA-N 170.208 1.276 0 30 ADAC CC(C)[C@@H](N)C1(CO)CCCC1 299805323 JBHTUPDKPTWBLI-SECBINFHSA-N 171.284 1.522 0 30 ADAC OCc1cc(F)cc2c1CCC2 2265383673 MYWRWPBIEKQNFQ-UHFFFAOYSA-N 166.195 1.807 0 30 ADAC CCCCOP1(=O)OCCO1 5821507 PBCCGCZHDKGPSH-UHFFFAOYSA-N 180.140 1.958 0 30 ADAC O=c1oc(-c2cccnc2)ns1 6536527 UBPOITHMKKOZFC-UHFFFAOYSA-N 180.188 1.158 0 30 ADAC O=[S@]1CNc2ccccc21 39134552 YVAIFZYQODGYQY-SNVBAGLBSA-N 153.206 1.177 0 30 ADAC COC(=O)CCCCCC(C)=O 62718450 NKWMLOXILABMHV-UHFFFAOYSA-N 172.224 1.699 0 30 ADAC CCc1ccc(CC(=O)O)nc1 83119852 DJRLUSYHJSNOOD-UHFFFAOYSA-N 165.192 1.271 0 30 ADAC O=C(O)[C@@H]1C[C@@H](C2CCCC2)CN1 83964860 FAKWCMIZOIBKJF-BDAKNGLRSA-N 183.251 1.239 0 30 ADAC C[C@H]1C[C@H]1c1cc(N)no1 85278487 PQRYAOICUYAZAP-CRCLSJGQSA-N 138.170 1.380 0 30 ADAC C[C@H]1Oc2ccc(O)cc2O1 96329095 PZDFTGQHJLCOMS-YFKPBYRVSA-N 152.149 1.509 0 30 ADAC CN1[C@H]2CCCC[C@@H]21 100013382 AUKSCMCYMDCFAB-BQBZGAKWSA-N 111.188 1.243 0 30 ADAC COC1(OC)CCSCC1 115323502 ZZGIVFQQUQLVCW-UHFFFAOYSA-N 162.254 1.503 0 30 ADAC O=CO[C@@H]1C=C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12 256979584 DNJXQUGTFJIYHQ-DAWVFNFOSA-N 178.231 1.760 0 30 ADAC C[C@@H](O)[C@H]1CC12CC2 306647162 FOFWWMQHIRRUNX-PHDIDXHHSA-N 112.172 1.167 0 30 ADAC C/C(C=O)=C\C(=O)OC(C)(C)C 379329802 GPEAWMGSTTWHOI-FNORWQNLSA-N 170.208 1.473 0 30 ADAC CC(=O)OCc1cccc(C)n1 1578899 ZRNXOHYTSIFSDP-UHFFFAOYSA-N 165.192 1.453 0 30 ADAC COc1cc2c(c(OC)c1)CCN2 37116753 YGIMZVANDAKRRB-UHFFFAOYSA-N 179.219 1.672 0 30 ADAC Cn1nc(Cl)c(C(=O)O)c1Cl 38283449 MMDIWOSRSLNHLA-UHFFFAOYSA-N 195.005 1.425 0 30 ADAC in-vitro COC(=O)c1cc(N)cc(SC)c1 39084353 RFICELCLOBEXAW-UHFFFAOYSA-N 197.259 1.777 0 30 ADAC C[C@@H](O)c1ccc2nccnc2c1 39134418 AZJBZDWQJDRHNH-SSDOTTSWSA-N 174.203 1.683 0 30 ADAC NC(=S)Nc1ccsc1 39212419 QUUCKKYYXIGURD-UHFFFAOYSA-N 158.251 1.404 0 30 ADAC NC(=O)c1onc(C2CCCC2)c1N 66347160 ULFSVLCDRVMLMA-UHFFFAOYSA-N 195.222 1.013 0 30 ADAC CC(C)(C)c1cccc(CN)n1 82404172 MNNFDXJWPKFUPV-UHFFFAOYSA-N 164.252 1.838 0 30 ADAC C[C@H]1CC(=O)C[C@@H](C2CC2)N1 82407299 URHLGVNKVAEGGV-RCOVLWMOSA-N 153.225 1.106 0 30 ADAC Cc1cc(F)ccc1-n1ccc(N)n1 82651038 JZZXGJCACPXCCF-UHFFFAOYSA-N 191.209 1.902 0 30 ADAC in-vitro Cc1cn2ncccc2n1 85220972 RNUXPFGJKQDFOH-UHFFFAOYSA-N 133.154 1.038 0 30 ADAC O=c1ccn(Cl)cc1Cl 95932515 ZHPHUOXXPFXTAI-UHFFFAOYSA-N 163.991 1.504 0 30 ADAC C[C@@H](O)c1cc(F)cnc1Cl 96028797 GDGXENWYWUVLBD-SCSAIBSYSA-N 175.590 1.927 0 30 ADAC C1CN(C[C@H]2C[C@H]3CC[C@H]2C3)CCO1 100277989 SPGRQVZTUAPOEI-SDDRHHMPSA-N 195.306 1.755 0 30 ADAC COc1cccc(Cl)c1CCN 133586593 UOXMKIQPXWOWFI-UHFFFAOYSA-N 185.654 1.850 0 30 ADAC COC(=O)Cc1ccc(F)c(O)c1 201225450 OZWVNPXTZINRCX-UHFFFAOYSA-N 184.166 1.247 0 30 ADAC O=C(O)[C@H]1CC[C@@H](OC(F)F)C1 219565816 GOXRNYGEOBRHIS-CRCLSJGQSA-N 180.150 1.479 0 30 ADAC Cc1ccc(C)c(CCNC(N)=O)c1 5765306 IGDQWXCMSOONEI-UHFFFAOYSA-N 192.262 1.514 0 30 ADAC O=C(O)[C@@H]1CC2C=CC1C=C2 39066052 OSCWBUQAANCSNH-KAVNDROISA-N 150.177 1.449 0 30 ADAC CC[C@@H](C)C(=O)OC1CCNCC1 39090216 HQWTYCSAVHDRAU-MRVPVSSYSA-N 185.267 1.328 0 30 ADAC CC[C@H](C)C(=O)OC1CCNCC1 39090217 HQWTYCSAVHDRAU-QMMMGPOBSA-N 185.267 1.328 0 30 ADAC CC(=O)N(C)c1ccnc(Cl)c1 39125947 KBCQXPDDSCEMQB-UHFFFAOYSA-N 184.626 1.718 0 30 ADAC O[C@H](c1nccs1)C1CC1 45206181 OHNCVUCHEITZAD-LURJTMIESA-N 155.222 1.587 0 30 ADAC C[C@@H](CN)c1ccsc1 50340064 ZPFUOVZGZSQEQP-LURJTMIESA-N 141.239 1.810 0 30 ADAC CNc1cc(C(F)(F)F)ncn1 59143308 GHYOLTADTFMFIY-UHFFFAOYSA-N 177.129 1.537 0 30 ADAC Cc1ccc(-n2ccc(CO)n2)cc1 84179364 ZNCCWIGBKMHMPI-UHFFFAOYSA-N 188.230 1.673 0 30 ADAC Fc1ccc2c(c1)CCOC2 95775335 KUSSTKTZJFPGBJ-UHFFFAOYSA-N 152.168 1.898 0 30 ADAC Clc1ccc2c(n1)COCC2 107162791 UIEDNGHXUKYFFD-UHFFFAOYSA-N 169.611 1.808 0 30 ADAC CCOC(=O)c1cnc(OCC)cn1 114984844 BAZQNLGMKSJRSN-UHFFFAOYSA-N 196.206 1.052 0 30 ADAC in-vitro C1CPOCCPO1 205194264 RCLQKBUTYDDISB-UHFFFAOYSA-N 152.070 1.220 0 30 ADAC O=C(O)[C@@H]1CC[C@@H](OC(F)F)C1 219565670 GOXRNYGEOBRHIS-RFZPGFLSSA-N 180.150 1.479 0 30 ADAC O=C1CCNc2cc(CO)ccc21 238690492 VMHSBHLVYJWRHZ-UHFFFAOYSA-N 177.203 1.177 0 30 ADAC CCOCC(=O)Nc1cccc(C)n1 5948380 PFINCDFEFVIRJN-UHFFFAOYSA-N 194.234 1.365 0 30 ADAC Clc1ccc(-c2nnco2)cn1 36723689 CVYSXLTXFDZPPV-UHFFFAOYSA-N 181.582 1.785 0 30 ADAC CCOC(=O)c1cccc(OC)c1N 37475564 WXQRTJXPJSRMAN-UHFFFAOYSA-N 195.218 1.454 0 30 ADAC Oc1cc(O)c2nccnc2c1 39136892 PBBMVJLZTCRZPC-UHFFFAOYSA-N 162.148 1.041 0 30 ADAC CC(C)[C@@]1(C)CNCCO1 83471202 XIZVPQOSECRIRH-MRVPVSSYSA-N 143.230 1.021 0 30 ADAC O=C1OCc2ncc(Cl)cc21 98181458 DFHKHXWXXMJOHK-UHFFFAOYSA-N 169.567 1.405 0 30 ADAC in-vitro CO[C@@H](C(=O)O)C1CCCC1 107159184 QBQKPIZWLMCGBU-SSDOTTSWSA-N 158.197 1.276 0 30 ADAC NC[C@H]1CCCC12CCOCC2 107404955 QEEFIGIZWVYBHU-SECBINFHSA-N 169.268 1.542 0 30 ADAC CC/C=C(\C)O 113435659 VBPSVYDSYVJIPX-SNAWJCMRSA-N 86.134 1.858 0 30 ADAC O=C1CCCc2c(O)cccc2C1 2265347454 RAKDJMXOVSDOKM-UHFFFAOYSA-N 176.215 1.840 0 30 ADAC CN[C@H]1CCC[C@@H]1C 2535412 MEDVLGKKCCKQAO-BQBZGAKWSA-N 113.204 1.394 0 30 ADAC CC(=O)O[C@@H](CO)c1ccccc1 5166290 LOLNQOPVHRAGHR-JTQLQIEISA-N 180.203 1.283 0 30 ADAC Cn1cc([C@H](N)C2CCC2)cn1 20476863 OWYCPUFNFNEFKJ-SECBINFHSA-N 165.240 1.220 0 30 ADAC Cc1n[nH]nc1-c1ccccc1 38892789 BOGNPBISACKTBA-UHFFFAOYSA-N 159.192 1.780 0 30 ADAC Nc1ccc2c(c1)SCC(=O)N2 39256191 BWVCFRAIWIZNNF-UHFFFAOYSA-N 180.232 1.313 0 30 ADAC in-vitro Cc1c(N)cc(C)c2c(=O)[nH]ccc12 39276053 FSWZDUYIMSONEO-UHFFFAOYSA-N 188.230 1.727 0 30 ADAC CC(=O)[C@H]1O[C@@H]1C1CCCCC1 45796543 XKXHNCWRJIOPMU-NXEZZACHSA-N 168.236 1.923 0 30 ADAC COC(=O)c1c(NC(C)=O)c[nH]c1C 45800804 HMTTXKFSGZVKGR-UHFFFAOYSA-N 196.206 1.068 0 30 ADAC C[C@](O)(CN)c1cccc(Cl)c1 50093772 KIFVYNJHKVIKES-VIFPVBQESA-N 185.654 1.506 0 30 ADAC in-vitro O=C1CCOC[C@H]1Cc1ccccc1 76634340 LSTNPLSCWQYVTB-LLVKDONJSA-N 190.242 1.835 0 30 ADAC C[C@]1(c2ccccc2)CCN1 84179119 USHOGZQCCQEHGK-SNVBAGLBSA-N 147.221 1.895 0 30 ADAC OCC[C@@H](O)c1cccnc1Cl 95078823 UOMNTRYDKIYTMR-SSDOTTSWSA-N 187.626 1.151 0 30 ADAC in-vitro CCc1ccc(C(=O)OC)c(O)c1 95875844 MUQUCEGPXMSOSO-UHFFFAOYSA-N 180.203 1.741 0 30 ADAC in-vitro CN1c2ccccc2[C@@]2(C)CCN[C@@H]12 137069466 GYAREJMRCDWFCZ-NWDGAFQWSA-N 188.274 1.714 0 30 ADAC CCCC[C@H](CN(C)C)C(C)=O 222720496 WLUDCXLIILOHQC-SNVBAGLBSA-N 171.284 1.943 0 30 ADAC in-vitro C[C@H]1CCCN[C@H]1C(=O)OC(C)(C)C 235583940 MWMHFSGRPVHGQT-DTWKUNHWSA-N 199.294 1.716 0 30 ADAC O=C1CCC12CCC1(CC2)OCCO1 238651564 WRDZWRQPHGXIMM-UHFFFAOYSA-N 196.246 1.653 0 30 ADAC CCn1nc(C)c(Br)n1 299805285 HICJDHQCFYTBSE-UHFFFAOYSA-N 190.044 1.369 0 30 ADAC NC(=O)N1CCCC12CCC2 306432714 ULVBYRZOAJVDDR-UHFFFAOYSA-N 154.213 1.084 0 30 ADAC Nc1c(F)ccnc1Cl 307178653 KOTHNNGQWKYLLU-UHFFFAOYSA-N 146.552 1.456 0 30 ADAC CC[C@H](CO)C(C)(F)F 958714717 UTHXFVGWLVGGCV-RXMQYKEDSA-N 138.157 1.660 0 30 ADAC CO[C@@H](O)C(Cl)(Cl)Cl 5701319 LVMUSFXOLZJHFU-UWTATZPHSA-N 179.430 1.321 0 30 ADAC CC(C)C[C@H]1NCCS1 5760081 OLVZVPBWPSBRNF-ZETCQYMHSA-N 145.271 1.695 0 30 ADAC endogenous,in-man CCOC(=O)[C@@H]1C[C@H](C)CCC1=O 6403360 JOSGKCUKGVFPRW-HTQZYQBOSA-N 184.235 1.555 0 30 ADAC in-vitro CN[C@H]1CCOc2ccc(F)cc21 35652889 AWBUHEQFXQGVQZ-VIFPVBQESA-N 181.210 1.869 0 30 ADAC C=Cc1nc(C(=O)OCC)cs1 39123374 AGXYOMCWUABRCZ-UHFFFAOYSA-N 183.232 1.963 0 30 ADAC CCOC(=O)N1C[C@@H]2CC(=O)[C@@H](C2)C1 66351292 YMCVBSNHYFZDOU-YUMQZZPRSA-N 197.234 1.054 0 30 ADAC COC(=O)[C@@H](C)c1ccc(N)c(C)c1 75581223 VTIGPYKMAXXKAS-QMMMGPOBSA-N 193.246 1.854 0 30 ADAC C[C@@H]1CNC[C@H]1C(=O)OC(C)(C)C 82558406 VIKTZZKIYNNAAO-HTQZYQBOSA-N 185.267 1.184 0 30 ADAC Cc1ccc(CN)c(N)c1C 82631761 SRCFDNSDNKJDAC-UHFFFAOYSA-N 150.225 1.344 0 30 ADAC CC(=O)c1ccnc(Cl)c1O 95763704 RVAKOCSLNQJMON-UHFFFAOYSA-N 171.583 1.643 0 30 ADAC C[C@@H](N)C(C)(C)Cl 104633913 JFHSPHZVPIHHDL-SCSAIBSYSA-N 121.611 1.351 0 30 ADAC COC1(C(C)=O)CCC1 148633136 LTZMSWGZLOHYHK-UHFFFAOYSA-N 128.171 1.145 0 30 ADAC Cc1nc([S@@](=O)O)cs1 204106459 NMXODJYWJFMQNS-UHFFFAOYSA-N 163.223 1.032 0 30 ADAC CCCC[C@H](O)[C@@H]1CCC[C@H]1O 256108312 JTZFISXWDUSGDL-LPEHRKFASA-N 172.268 1.699 0 30 ADAC NC(=O)N1CC[C@H]2CC[C@@H](C2)C1 899462537 SXWLHFVGDPQVHQ-SFYZADRCSA-N 168.240 1.187 0 30 ADAC Cc1cc([C@@H]2CCN(C)C2)on1 38760193 LUGITUNNKYCYPD-MRVPVSSYSA-N 166.224 1.402 0 30 ADAC COC(=O)c1ccc([C@@H](C)CO)cc1 82005304 GJTFOQAALQGXQP-QMMMGPOBSA-N 194.230 1.569 0 30 ADAC CC1(C)CCc2onc(CO)c2C1 87547548 BZMXCPHMFCXYGJ-UHFFFAOYSA-N 181.235 1.682 0 30 ADAC COc1c(O)ccc2[nH]ccc12 89204451 WUCBSYXOZGZJNF-UHFFFAOYSA-N 163.176 1.882 0 30 ADAC NC(=O)c1ccc(S)cc1 117178868 CTOUXQDUYJORQK-UHFFFAOYSA-N 153.206 1.074 0 30 ADAC CC1(C)O[C@@H](C(=O)O)C(C)(C)O1 117831548 DJEUAAXKJCIEQT-YFKPBYRVSA-N 174.196 1.001 0 30 ADAC O=C(O)[C@@H]1C[C@H]2CC[C@H]1C(=O)C2 139852556 VIEVQDSYBPQRLJ-FSDSQADBSA-N 168.192 1.076 0 30 ADAC OCC1(C(F)(F)F)CCOCC1 409423602 CGTHJIQAKPKPDH-UHFFFAOYSA-N 184.157 1.338 0 30 ADAC COC(OC)c1ccccc1O 14443292 XYSBPHCATQICBN-UHFFFAOYSA-N 168.192 1.684 0 30 ADAC N[C@H](Cc1ccccc1)C(F)F 21994934 YTGVDDOZVMXQOI-MRVPVSSYSA-N 171.190 1.822 0 30 ADAC OC[C@H]1C=CCCCC1 34386702 KCJCCCUUJHKEGY-QMMMGPOBSA-N 126.199 1.725 0 30 ADAC CCOC(=O)C1=CC=CCC1 38233994 CWXMXSNBCWFLOY-UHFFFAOYSA-N 152.193 1.826 0 30 ADAC CC[C@H]1C[C@H](C(=O)O)CCC1=O 39338659 XWFREUXCTOSAMT-NKWVEPMBSA-N 170.208 1.466 0 30 ADAC CCC(C)(C)N[C@H](C)C(=O)O 43625927 WBRIDAVUKDCTPN-ZCFIWIBFSA-N 159.229 1.238 0 30 ADAC CNC[C@H](C)OC(C)(C)C 52629550 FEBTYIUNADBTRK-ZETCQYMHSA-N 145.246 1.409 0 30 ADAC C1CC(O[C@@H]2CCCNCC2)C1 82667273 PYRVDDPGOVAREQ-SNVBAGLBSA-N 169.268 1.698 0 30 ADAC CC[C@H]1CCC[C@@H]1CN 82707715 KLMNUZOWOQTHAZ-JGVFFNPUSA-N 127.231 1.771 0 30 ADAC NCC1(c2ccncc2)CCC1 82850565 JRVVFQVJYZOMEH-UHFFFAOYSA-N 162.236 1.462 0 30 ADAC N[C@@H]1CCC12CCC1(CC2)OCCO1 95831202 DCZGNYWWMNFDIH-SECBINFHSA-N 197.278 1.411 0 30 ADAC CCC[C@H]1[C@H](C)C12OCCO2 96328373 UYNCLUGVDYVORB-YUMQZZPRSA-N 156.225 1.796 0 30 ADAC O=C(O)C1=C[C@H]2CC[C@H]1C2 100502596 OMCJAQLEGLBYJY-WDSKDSINSA-N 138.166 1.427 0 30 ADAC COCOc1ccsn1 138147049 IEADTWZEPJRYDF-UHFFFAOYSA-N 145.183 1.126 0 30 ADAC C[C@@H]1CC[C@H](C(=O)OC(C)(C)C)NC1 207174961 PDSJFYHRFYOAKW-RKDXNWHRSA-N 199.294 1.716 0 30 ADAC NCC1CC(C(F)F)C1 219165492 RZHZAPLOLJJFFR-UHFFFAOYSA-N 135.157 1.236 0 30 ADAC NCc1noc2c1CCCC2 20270528 FKSNGQGSTFVDQX-UHFFFAOYSA-N 152.197 1.012 0 30 ADAC in-vitro C[C@@H](N)CCOC(C)(C)C 20510613 YGVDXISEDHSVNH-SSDOTTSWSA-N 145.246 1.539 0 30 ADAC CNC[C@H](CC(=O)O)CC(C)C 22063682 MADUVMLGQASXOK-QMMMGPOBSA-N 173.256 1.343 0 30 ADAC in-vitro COC[C@@H](N)c1ccc(F)c(F)c1 23071313 HMXDXOIJHPACRX-SECBINFHSA-N 187.189 1.611 0 30 ADAC in-vitro COC(=O)[C@H]1NCc2ccccc21 39204936 HAHSSOBUBYFYNE-VIFPVBQESA-N 177.203 1.004 0 30 ADAC CCOC(OCC)C(=O)C(C)C 43504050 VAQNGLMBLFXFOT-UHFFFAOYSA-N 174.240 1.611 0 30 ADAC Nc1cccc([C@@H]2CCNC2)c1 44135461 NCCAHXJXZSQBBE-SECBINFHSA-N 162.236 1.346 0 30 ADAC COc1ccc2c(c1)C[C@@H](N)CCC2 59074191 DBALLBFRVFFESN-NSHDSACASA-N 191.274 1.901 0 30 ADAC N[C@H]1CCO[C@@H](c2cccnc2)C1 69851066 PNXJMZAFZYHREV-VHSXEESVSA-N 178.235 1.260 0 30 ADAC C[C@@]1(c2cccnc2)CCCNC1 70063799 QNJYHXJLTPCNFI-LLVKDONJSA-N 176.263 1.723 0 30 ADAC CO[C@H]1CCC[C@@H](OC)C1 104531552 MQTLTQMOALIWRO-OCAPTIKFSA-N 144.214 1.590 0 30 ADAC Nc1nc([C@@H]2CCOC2)cs1 135635745 SCLXUYYPACSTIM-RXMQYKEDSA-N 170.237 1.229 0 30 ADAC C=CN(C)C(=O)OC(C)(C)C 196834099 PMTSWHOQQMJIJJ-UHFFFAOYSA-N 157.213 1.997 0 30 ADAC Cc1ccccc1N1CCNC[C@@H]1C 16944916 BOGVRSLRVPJJQG-NSHDSACASA-N 190.290 1.793 0 30 ADAC O=C(O)C1=COc2ccc(O)cc2C1 21984009 DIPQUWJQAGPWPH-UHFFFAOYSA-N 192.170 1.296 0 30 ADAC CC(=O)N1C=CC2=CC=CC[C@@H]21 39071145 QSHKPHJJQQCBDK-JTQLQIEISA-N 161.204 1.617 0 30 ADAC CC(=O)C[C@@]1(C)O[C@@]1(C)C(C)=O 39072680 HNRGUKAXAKYPRP-BDAKNGLRSA-N 170.208 1.102 0 30 ADAC Cn1c(C(=O)O)cc2cc(C=O)oc21 39127506 RXBLIKWUCYGTGO-UHFFFAOYSA-N 193.158 1.282 0 30 ADAC COc1cccc2c1CC[C@@H]2C(=O)O 41205836 CMRDEBQEQQRVER-VIFPVBQESA-N 192.214 1.810 0 30 ADAC NCC[C@H]1C=CCCC1 44371655 BMSYUCNCQXIFMH-QMMMGPOBSA-N 125.215 1.692 0 30 ADAC FC(F)(F)CCO[C@H]1CCCNC1 70914353 ZRMGDIUIYOZJTK-ZETCQYMHSA-N 197.200 1.707 0 30 ADAC CO[C@@H]1CCC[C@H](CC(=O)O)C1 75562751 MYLWVYKTJDCPBI-JGVFFNPUSA-N 172.224 1.666 0 30 ADAC in-vitro CC1(C)[C@H](C(=O)O)[C@H]1c1ccncc1 76634910 QBSOXAIEYPYIHO-BDAKNGLRSA-N 191.230 1.906 0 30 ADAC O=NN(O)C1CCCCC1 78811887 LXCJGJYAOVCKLO-UHFFFAOYSA-N 144.174 1.692 0 30 ADAC CC(C)(C(=O)O)[C@@H]1CCCCN1 82400446 OKBPZSIXSHODKJ-ZETCQYMHSA-N 171.240 1.239 0 30 ADAC NC[C@]1(c2ccccc2)CCCN1 258092343 IPUNFMORXOVGOZ-NSHDSACASA-N 176.263 1.224 0 30 ADAC O=C(O)[C@H](F)c1cncs1 575455872 UHNRKOVFZHBJRQ-SCSAIBSYSA-N 161.157 1.238 0 30 ADAC Cc1cc(C(=O)O)c(O)cc1O 3641914 YLRJQJWRABXQKQ-UHFFFAOYSA-N 168.148 1.104 0 30 ADAC in-vitro C[C@H](NO)c1cccc(N)c1 6733581 KKVBWBQMJACEOX-LURJTMIESA-N 152.197 1.309 0 30 ADAC C[C@@H]1NC[C@@H]2CCCC[C@H]12 25875197 KYHIDLQYBHDIJR-XHNCKOQMSA-N 139.242 1.785 0 30 ADAC C[C@@H]1NC[C@H]2CCCC[C@@H]21 25875206 KYHIDLQYBHDIJR-DJLDLDEBSA-N 139.242 1.785 0 30 ADAC Cc1cccc(N(C)CCO)c1 34241872 RWHHVRRGOAJMNV-UHFFFAOYSA-N 165.236 1.424 0 30 ADAC C[C@@H]1CCC[C@]1(C)C(N)=O 34329537 PDHWWZLGPNMAQS-SVRRBLITSA-N 141.214 1.298 0 30 ADAC CC(C)NCC(=O)OC(C)(C)C 37390589 NGSAOBOSMSHVEN-UHFFFAOYSA-N 173.256 1.326 0 30 ADAC in-vitro CC(=O)[C@@H]1CCCC12OCCO2 38865211 DLYNVAVICIRXAM-QMMMGPOBSA-N 170.208 1.119 0 30 ADAC O[C@H](Cc1ccncc1)C(F)(F)F 83138091 MMDRDAFWWYWCGO-SSDOTTSWSA-N 191.152 1.547 0 30 ADAC in-vitro COc1cc(CC(C)=O)ccn1 83269732 CZOXAEJHRIZNRX-UHFFFAOYSA-N 165.192 1.222 0 30 ADAC CCC1CCC([C@@](C)(O)CN)CC1 85074904 CVVVCMOKCPUHDU-ILDUYXDCSA-N 185.311 1.913 0 30 ADAC O=C1CC[C@@H](C(F)(F)C(=O)O)C1 219509275 MMBDPIPNHYQSAE-SCSAIBSYSA-N 178.134 1.076 0 30 ADAC O=Cc1cnc2cc(F)ccn12 238546343 AAGXTBVRDSMGNM-UHFFFAOYSA-N 164.139 1.286 0 30 ADAC C1CO[C@H]([C@H]2NCC23CCC3)C1 238857061 XYMUNDPNQNXVDR-DTWKUNHWSA-N 167.252 1.308 0 30 ADAC in-vitro CCC1(CC)CNC(=O)O1 5541481 WKESKZXXTJESEK-UHFFFAOYSA-N 143.186 1.285 0 30 ADAC in-vitro CC(=O)Nc1cnc(C)c(C(=O)O)c1 57348151 ODUJZQAKPRYMHL-UHFFFAOYSA-N 194.190 1.047 0 30 ADAC Cc1nn2c(Cl)ccnc2c1C 95761082 DYSUPRCLGKYVMC-UHFFFAOYSA-N 181.626 2.000 0 30 ADAC N/C(=C/c1ccccc1)C(=O)O 100043132 YWIQQKOKNPPGDO-SOFGYWHQSA-N 163.176 1.071 0 30 ADAC CC(C)/C=C/O 100097588 QVDTXNVYSHVCGW-ONEGZZNKSA-N 86.134 1.714 0 30 ADAC in-vitro CC(C)(N)COC(C)(C)C 102717455 YWNBSWWXCFMZMX-UHFFFAOYSA-N 145.246 1.539 0 30 ADAC COCC1(CCN)CCCC1 107399754 GNBOIKMRMJSAJD-UHFFFAOYSA-N 157.257 1.542 0 30 ADAC CC(F)(F)c1cccc(CN)n1 214022516 DIVPRQURTDMZJD-UHFFFAOYSA-N 172.178 1.652 0 30 ADAC CC(C)(C)OC(=O)N1CC(=CCO)C1 238140148 DTRWUCPGNVUBHB-UHFFFAOYSA-N 199.250 1.156 0 30 ADAC N[C@]1(C(=O)O)CC[C@H]2CCCC[C@H]2C1 247637351 FCWXRPOXFQYJOG-WCABBAIRSA-N 197.278 1.759 0 30 ADAC O=C(O)C(F)(F)C1=CCOCC1 257945941 VQSVPVLCKFWFEF-UHFFFAOYSA-N 178.134 1.053 0 30 ADAC O=C(CF)COC(=O)c1ccccc1 2032359 MEIIQQDRKMJWQT-UHFFFAOYSA-N 196.177 1.382 0 30 ADAC CCCC[C@H]1CCOC1=O 5647266 GNGUMAGSNTVFLB-ZETCQYMHSA-N 142.198 1.740 0 30 ADAC Cn1c(=O)nc(Cl)c2ccccc21 34069479 AYJCMIXHDUYTJB-UHFFFAOYSA-N 194.621 1.587 0 30 ADAC OCc1ccccc1C1OCCCO1 39120250 YJXIDTKPQFMUCR-UHFFFAOYSA-N 194.230 1.614 0 30 ADAC CC(C)(C)N1CCC[C@@H](N)C1 57935331 MTKKOXBCEBJDOE-MRVPVSSYSA-N 156.273 1.208 0 30 ADAC O=C(O)[C@@H]1CCOC2(CCCC2)C1 74283775 IFYNQMVIFOSLMF-MRVPVSSYSA-N 184.235 1.810 0 30 ADAC NCC[C@@H]1CCSC1 82410978 JHELYPMBPVVZBW-ZCFIWIBFSA-N 131.244 1.088 0 30 ADAC in-vitro O=C(O)Cc1cc(C(F)(F)F)n[nH]1 82893737 URFAHOJJROCHKD-UHFFFAOYSA-N 194.112 1.056 0 30 ADAC NC(=S)[C@H]1CSCCS1 86981352 ZNEOCLXOHFBGEQ-SCSAIBSYSA-N 179.335 1.121 0 30 ADAC COC(=O)/C=C/Cc1ccc(O)cc1 91692013 LEFNJHVMJFCUFV-DUXPYHPUSA-N 192.214 1.664 0 30 ADAC O=c1cc[nH]n1C1CCCC1 148193167 BGTATQOVHCRNRK-UHFFFAOYSA-N 152.197 1.292 0 30 ADAC C[C@@H]1CNC[C@H](c2ccccc2)N1 207642134 KAALSWPLXFFOBF-MWLCHTKSSA-N 176.263 1.309 0 30 ADAC CNC1(C)Cc2ccccc2C1 222229698 DSCODBUEQGDHLX-UHFFFAOYSA-N 161.248 1.763 0 30 ADAC CONC[C@@H]1C[C@H]2CC[C@H]1C2 238852626 GPSNNBCHXFNDPK-CIUDSAMLSA-N 155.241 1.574 0 30 ADAC in-vitro C[C@]1(O)CCCC[C@H]1[C@H]1CCCN1 238853348 JFUPEGCVMBPGCT-AXFHLTTASA-N 183.295 1.680 0 30 ADAC in-vitro CN1C[C@@]23CCCC[C@@]2(CNC3)C1 757124058 YKVXAFFLHSCSTB-PHIMTYICSA-N 180.295 1.082 0 30 ADAC CCC1(CC)NCCS1 1845719 JQIBJYGPKFIOHE-UHFFFAOYSA-N 145.271 1.839 0 30 ADAC COC(=N)c1ccc(OC)c(OC)c1 37927992 AEBLZIABAZACRI-UHFFFAOYSA-N 195.218 1.676 0 30 ADAC O=C(O)c1cccc(C2OCCO2)c1 44227990 CKOQSKSHQSFICH-UHFFFAOYSA-N 194.186 1.430 0 30 ADAC in-vitro OCCCc1ccc(CCO)cc1 59086824 IWKUGFADBCLUAP-UHFFFAOYSA-N 180.247 1.146 0 30 ADAC COC(=O)CCCC1CCNCC1 59697578 LOIQBPKYXVFRJE-UHFFFAOYSA-N 185.267 1.329 0 30 ADAC Cc1ccnc([C@H](N)C2CC2)n1 70948542 AMNKLDDMPPPAHE-MRVPVSSYSA-N 163.224 1.195 0 30 ADAC O=C(O)CCCc1cncs1 74310490 XIBONOAQXUGJPI-UHFFFAOYSA-N 171.221 1.550 0 30 ADAC in-vitro Cc1cccc([C@H](O)C(=O)O)c1F 75903500 PSUYXNOUZOFSTP-QMMMGPOBSA-N 184.166 1.252 0 30 ADAC CC[C@@H](CN)C1CCOCC1 82405859 JEBSQRAXFGRZSH-QMMMGPOBSA-N 157.257 1.398 0 30 ADAC CNc1ccc2c(c1)CN(C)C2 148654354 CYDJPNCZZFIUBL-UHFFFAOYSA-N 162.236 1.674 0 30 ADAC OCc1ccc2c(c1)COCC2 212187095 KDVZVWNZPXLPEP-UHFFFAOYSA-N 164.204 1.252 0 30 ADAC CCOC(=O)CCCCCCCO 2530028 DWFKLFYVEOSPAG-UHFFFAOYSA-N 188.267 1.882 0 30 ADAC in-vitro C[C@@H]1CC[C@@H](C)N1N=O 5735766 FRMDNAKEXMEBOM-PHDIDXHHSA-N 128.175 1.541 0 30 ADAC CCCCC[C@H](O)COC(C)=O 5820876 BABJHQSZOPRXRG-VIFPVBQESA-N 174.240 1.491 0 30 ADAC CCCC[C@H]1CNC(=O)C1 34241961 XERCUZVKEPHPQL-SSDOTTSWSA-N 141.214 1.313 0 30 ADAC CC[C@H](C)[C@H](N)C(=O)OC(C)C 34328163 IGLFLAMJRDARAK-YUMQZZPRSA-N 173.256 1.311 0 30 ADAC C[C@@H]1C(N)=NC[C@H]2CCC[C@H]21 39090911 FAGKEMJUWBXDFF-RNJXMRFFSA-N 152.241 1.410 0 30 ADAC CC(C)c1nc([C@H]2CCCCN2)n[nH]1 41058554 OGSATULQVGXQLF-MRVPVSSYSA-N 194.282 1.743 0 30 ADAC NC(=O)c1cc2ccccn2c1 45795806 MEKIQFKOKMMCCE-UHFFFAOYSA-N 160.176 1.038 0 30 ADAC CC(C)(N)CCc1ccncc1 71495802 NZZWBPHFEWJOAL-UHFFFAOYSA-N 164.252 1.752 0 30 ADAC CCc1ncc(C)cc1C(=O)O 82404066 OFWZZYGCVAMVDW-UHFFFAOYSA-N 165.192 1.651 0 30 ADAC Cc1ccc(Cl)nc1CN 82845748 CGNRMBFCORULMU-UHFFFAOYSA-N 156.616 1.502 0 30 ADAC Nc1cccc2[nH]c(-n3cccn3)nc12 95922821 QGVWNWLQBDHQFR-UHFFFAOYSA-N 199.217 1.331 0 30 ADAC Cc1cccc(CO[C@H](C)C(=O)O)c1 135223142 MDAISAARVZQEHI-SECBINFHSA-N 194.230 1.985 0 30 ADAC in-vitro C[C@]1(CO)CCC(F)(F)C1 213664191 OFVWEXBHWKIXEG-LURJTMIESA-N 150.168 1.804 0 30 ADAC CCN(C(C)=O)C1CCCC1 32228430 PLNOBEYYTKAQOO-UHFFFAOYSA-N 155.241 1.797 0 30 ADAC Fc1ccc([C@@H]2CCCNC2)cn1 38539354 NLURSPNFINZQRK-MRVPVSSYSA-N 180.226 1.688 0 30 ADAC C1C[C@@H]2[C@@H]3CC[C@@H]3[C@H]2N1 39094645 BFQNQSGCJNTJNV-ULAWRXDQSA-N 123.199 1.004 0 30 ADAC CCCC[C@](N)(CC)COC 39135420 XINKLIAUECIZFH-SECBINFHSA-N 159.273 1.931 0 30 ADAC NCC1(C2CCOCC2)CC1 82406534 QBGYHKMEMCKELD-UHFFFAOYSA-N 155.241 1.152 0 30 ADAC CC[C@@H]1CCC[C@@H]1CN 82707714 KLMNUZOWOQTHAZ-HTQZYQBOSA-N 127.231 1.771 0 30 ADAC C[C@@H](N)Cc1c[nH]c2ncccc12 83823884 NZVKOSYLRIIBLK-SSDOTTSWSA-N 175.235 1.453 0 30 ADAC COC(=O)CC1(CN)CCCC1 85113187 PKWOIHUJZDEWFL-UHFFFAOYSA-N 171.240 1.069 0 30 ADAC in-vitro c1cc(S[C@@H]2CCNC2)ccn1 87110546 JAUVJKMERPOTPE-SECBINFHSA-N 180.276 1.536 0 30 ADAC C[C@H]1C(=O)C[C@@H]1NC(=O)OC(C)(C)C 214178077 SYQFUQUFNMJAJE-RQJHMYQMSA-N 199.250 1.489 0 30 ADAC Cc1ccc2cn[nH]c(=O)c2c1 224552421 NGEIEGSAMHQUMU-UHFFFAOYSA-N 160.176 1.232 0 30 ADAC CC[C@@H]1C[C@H](C(=O)OC#N)CCO1 231145857 XWNBCNADEDERIC-HTQZYQBOSA-N 183.207 1.216 0 30 ADAC NCCc1c[nH]c2cc(F)c(O)cc12 3648026 IRQXJTNGYYCJOH-UHFFFAOYSA-N 194.209 1.514 0 30 ADAC COC(=O)C[C@H](C)CC(C)=O 32302550 QIZFMIXTHKTRJG-ZCFIWIBFSA-N 158.197 1.165 0 30 ADAC CCOc1ccc(C(=O)[C@H](C)N)cc1 36156853 NYVVSPUJQHVIMQ-QMMMGPOBSA-N 193.246 1.615 0 30 ADAC CCC[C@H](O)C1CC1 37465554 WVALFCMAGSOASB-ZETCQYMHSA-N 114.188 1.557 0 30 ADAC C(=C/N1CCNCC1)\c1ccccc1 39115293 ZTPDAUHKSFYRGR-RMKNXTFCSA-N 188.274 1.563 0 30 ADAC OC1(CCOc2ccccc2)CC1 54346729 AKVYVGIXRROCNZ-UHFFFAOYSA-N 178.231 1.980 0 30 ADAC in-vitro N[C@@H]1CCCC[C@@]1(O)C(F)(F)F 68576954 KWSACQWMYUUSMV-RITPCOANSA-N 183.173 1.181 0 30 ADAC CC(C)n1cc(C(C)(C)N)nn1 69680449 FYPXPUVQGHCUMR-UHFFFAOYSA-N 168.244 1.053 0 30 ADAC Cc1c(C(=O)O)nn2c1CCCC2 218969745 JRUYYJIWJYVVQK-UHFFFAOYSA-N 180.207 1.226 0 30 ADAC CCc1ncco1 34411799 SUCDHPJUXCCMDN-UHFFFAOYSA-N 97.117 1.237 0 30 ADAC CCCc1ncc(N)s1 39134619 HLKFIQPCRMQAAM-UHFFFAOYSA-N 142.227 1.678 0 30 ADAC C[C@H](C1CC1)n1cccn1 40932278 ARKOSZWMDXMKAY-SSDOTTSWSA-N 136.198 1.854 0 30 ADAC C[C@@H]1COC2(CCCC2)CN1 57935321 WXJWYVXLSWTVJQ-MRVPVSSYSA-N 155.241 1.308 0 30 ADAC Cc1cccc([C@@H]2CCNC2=O)c1 58518788 BKYMVQQAVNFKEC-JTQLQIEISA-N 175.231 1.599 0 30 ADAC CN(C)c1ncc2ccccc2n1 96032346 BJILMFOQIKLOAR-UHFFFAOYSA-N 173.219 1.696 0 30 ADAC Fc1ccc(OC2CCNCC2)cn1 96300699 XHLOWOHRZNUOAF-UHFFFAOYSA-N 196.225 1.352 0 30 ADAC CSc1ccc2c(c1)OCC2=O 113044382 VUEMQZNYITYODN-UHFFFAOYSA-N 180.228 1.984 0 30 ADAC CC(=O)Nc1cn[nH]c1Cl 230452517 FDDYONREPPJKPZ-UHFFFAOYSA-N 159.576 1.022 0 30 ADAC FC(F)(F)[C@@H]1CNCCS1 231374853 VDMYKWRTPIJCPI-BYPYZUCNSA-N 171.187 1.254 0 30 ADAC COC(=O)c1ccc(N(C)C)c(O)c1 260087731 NURAZZPTWZJPLA-UHFFFAOYSA-N 195.218 1.245 0 30 ADAC CC[C@]1(C)CC[C@H](C(=O)O)O1 306398021 KMUBQRDTJAQTGE-HTRCEHHLSA-N 158.197 1.419 0 30 ADAC C[C@@]1(CCO)C[C@@]1(F)Cl 307369577 OTFVCYBXAGQFHI-RITPCOANSA-N 152.596 1.683 0 30 ADAC Cc1cc(NC(=O)C(C)(C)C)n(C)n1 165167 BBGAMWFIEHDYMO-UHFFFAOYSA-N 195.266 1.713 0 30 ADAC O=[N+]([O-])c1ccc(CP)cc1 39133627 RTGHSRBTGLUYNT-UHFFFAOYSA-N 169.120 1.970 0 30 ADAC Cn1ncc(NC2CC2)c(Cl)c1=O 39217006 DTQZWSNPZXBFCG-UHFFFAOYSA-N 199.641 1.008 0 30 ADAC O=C(O)CC(=O)C1(C(F)(F)F)CC1 40186596 QAEJOINILSCGBK-UHFFFAOYSA-N 196.124 1.373 0 30 ADAC CC[C@H](NC)C(=O)OC(C)(C)C 44626749 WGYAGNZRMFICLQ-ZETCQYMHSA-N 173.256 1.326 0 30 ADAC CCc1ncccc1N 82411643 OXIZYKRCAPLHDM-UHFFFAOYSA-N 122.171 1.226 0 30 ADAC NC[C@H]1CC12CCC2 82828824 AXGWNLXMFBOMDZ-ZCFIWIBFSA-N 111.188 1.135 0 30 ADAC NCc1nc(Cl)cs1 84328073 PRZAYSYKSAYVPF-UHFFFAOYSA-N 148.618 1.255 0 30 ADAC C[C@@H](c1ccccc1F)[C@H](O)C(=O)O 85446313 OCIAOSDNXJPIPE-RCOVLWMOSA-N 198.193 1.375 0 30 ADAC Cc1cc([C@H](N)C(F)(F)F)no1 104580814 CKLHHMZFSXMEDN-YFKPBYRVSA-N 180.129 1.545 0 30 ADAC N#[N+]c1n[nH]c2ncccc12 105435695 HBTFPYKQIAKVMH-UHFFFAOYSA-N 146.133 1.442 0 30 ADAC CCC[C@@H](O)C(F)(F)C(C)=O 196465667 PFQYUIUGTKAMMV-ZCFIWIBFSA-N 166.167 1.372 0 30 ADAC O[C@H]1COc2cc(Cl)ccc2C1 238664436 HMJXSHYDBLHOID-MRVPVSSYSA-N 184.622 1.636 0 30 ADAC CCCCOCCO[C@@H](C)CO 1849643 XGSQEQCOQAAOHE-VIFPVBQESA-N 176.256 1.201 0 30 ADAC COc1ccc2c(c1)NC(=O)CN2 32220950 CWSKPUZRLFKZFH-UHFFFAOYSA-N 178.191 1.059 0 30 ADAC CS[C@@H]1CCC[C@@H]1C(=O)O 62766666 MWERMNICRWLMSW-NTSWFWBYSA-N 160.238 1.603 0 30 ADAC in-vitro N[C@@H]1CCNc2cc(F)ccc21 68575573 BDIIIYWBLXIJNO-MRVPVSSYSA-N 166.199 1.641 0 30 ADAC CC[C@@]1(C)CCCN1 78730949 LWXLWIFIZNWSAG-ZETCQYMHSA-N 113.204 1.539 0 30 ADAC Cc1ccc([C@H](O)CN)cc1F 82503300 CRXVAJLVRGFELS-SECBINFHSA-N 169.199 1.126 0 30 ADAC CCNCCC(OCC)OCC 83823613 UKICVIDKLFFYJB-UHFFFAOYSA-N 175.272 1.385 0 30 ADAC COC(=O)c1nc(C)ccc1Cl 88189792 XUIMSHWQPOAENN-UHFFFAOYSA-N 185.610 1.830 0 30 ADAC Cc1cc2c(cn1)CCNC2 95642426 YQHGLRPIWLABNQ-UHFFFAOYSA-N 148.209 1.036 0 30 ADAC O=C1CNc2c(F)cccc2N1 107120682 FVOHWPJRIZOVFW-UHFFFAOYSA-N 166.155 1.190 0 30 ADAC C#CC(C)(C)c1ccccn1 141243877 IORICXGDTVBUHE-UHFFFAOYSA-N 145.205 1.992 0 30 ADAC Cc1[nH]nc(-c2ncccn2)c1Cl 141477073 MWWHLFCQZXBKRA-UHFFFAOYSA-N 194.625 1.829 0 30 ADAC CCOC(=O)[C@@]12CCC[C@H]1NCC2 238797908 WDLSWCNLANLMAT-PSASIEDQSA-N 183.251 1.082 0 30 ADAC N[C@@H]1CCC[C@]12CCCCO2 536953269 GKCPQWUFBKCOJZ-RKDXNWHRSA-N 155.241 1.437 0 30 ADAC N=C(N)[C@@H]1C[C@H]1C(F)(F)F 642879280 GEISUCOYDVDPKB-PWNYCUMCSA-N 152.119 1.121 0 30 ADAC CC(=O)Nc1c(O)[nH]c2ccccc12 406646 DZEWJTIGRJWVQG-UHFFFAOYSA-N 190.202 1.832 0 30 ADAC in-vitro CCCO[C@@H](C)C(=O)SC 38645697 LCIGYKJDIBCNQK-LURJTMIESA-N 162.254 1.691 0 30 ADAC CCOC(=O)NC(=O)OC(C)(C)C 39091110 UQUYNGRHPOJDLJ-UHFFFAOYSA-N 189.211 1.668 0 30 ADAC CCSc1c(C)n[nH]c1N 39134015 QYPRAMAHBZIJSP-UHFFFAOYSA-N 157.242 1.412 0 30 ADAC c1ccc(-c2ccno2)nc1 83618012 HWJIRKAEXNLKKQ-UHFFFAOYSA-N 146.149 1.737 0 30 ADAC in-vitro CC1(O)CN(Cc2ccccc2)C1 84356665 AWOLYZYQXBLPGJ-UHFFFAOYSA-N 177.247 1.253 0 30 ADAC C1CC([C@@H]2CCNC2)C1 88117592 DSLUAYIIWZYURE-MRVPVSSYSA-N 125.215 1.396 0 30 ADAC CC[C@@H](C)c1cn[nH]c1 196247960 IGSGRZGYPSFKAS-ZCFIWIBFSA-N 124.187 1.923 0 30 ADAC COC(=O)c1ccc(O)c(Cl)n1 238395162 WHAOZRVKYQVKQD-UHFFFAOYSA-N 187.582 1.227 0 30 ADAC Cc1cc(N)cnc1OC(F)F 690369632 HNXIERRWCUAURT-UHFFFAOYSA-N 174.150 1.574 0 30 ADAC O=C1OCCOC(=O)c2ccccc21 5934708 SENMPMXZMGNQAG-UHFFFAOYSA-N 192.170 1.014 0 30 ADAC CC(C)N1CNC(C)(C)C1 19319889 QXUJBJZYDXUZSN-UHFFFAOYSA-N 142.246 1.036 0 30 ADAC Cc1nc(C(C)C)c[nH]1 21984349 FWNOUILZZKVNQJ-UHFFFAOYSA-N 124.187 1.842 0 30 ADAC O[C@@H]1CCCCC[C@@H]2O[C@@H]21 33986091 BPTGWPMLXFRPHK-GJMOJQLCSA-N 142.198 1.079 0 30 ADAC COC(=O)[C@H](O)CC1CCCCC1 34189405 DQWADVKQCYOJTK-SECBINFHSA-N 186.251 1.491 0 30 ADAC in-vitro [CH2-]c1ccc2ccccc2[n+]1C 34588811 WIKKZOOWSULEGM-UHFFFAOYSA-N 157.216 1.846 0 30 ADAC CC(=O)Nc1nc([C@H](C)N)cs1 39126493 QNSDVWWXVPXBGK-BYPYZUCNSA-N 185.252 1.121 0 30 ADAC O=C1CCCc2scnc21 39134893 ISBLAVGBVIOWID-UHFFFAOYSA-N 153.206 1.662 0 30 ADAC in-vitro Nc1cc2ccccc2c(N)n1 39375320 RJDNVPUMVQGSJU-UHFFFAOYSA-N 159.192 1.399 0 30 ADAC NCCc1ccc(Cl)cn1 63046497 OHLYTCITEHCSNN-UHFFFAOYSA-N 156.616 1.236 0 30 ADAC CCc1ccc(F)nc1 72230897 LEEJCKGABMHXDD-UHFFFAOYSA-N 125.146 1.783 0 30 ADAC C[C@@H]1C[C@H](N)CCS1 75524145 RLOPZAYMZJSOKM-PHDIDXHHSA-N 131.244 1.229 0 30 ADAC CC(C)(C(=O)O)c1cscn1 84332038 HUJQAKXNVMFFNW-UHFFFAOYSA-N 171.221 1.505 0 30 ADAC C[C@@H]1[C@@H](N)CC[C@H](CO)C1(C)C 95942552 WJVBQTINNYBSQR-HLTSFMKQSA-N 171.284 1.378 0 30 ADAC in-vitro CCC[C@H]1[C@@H](C)C12OCCO2 96328375 UYNCLUGVDYVORB-SFYZADRCSA-N 156.225 1.796 0 30 ADAC C[C@@H]1CC2(CCOCC2)CN1 238396398 LHTLVFNZXKXOAP-MRVPVSSYSA-N 155.241 1.165 0 30 ADAC Oc1ccc(Cn2cccn2)cc1 6119178 SLCYYEKQDZIXOZ-UHFFFAOYSA-N 174.203 1.637 0 30 ADAC Nc1ccc2cnn(CCCO)c2c1 11757130 PYZXVBXTUKDRCB-UHFFFAOYSA-N 191.234 1.001 0 30 ADAC CC[C@H]1CNC[C@@H](CC)O1 39411048 LPNZFNBNRWCBKA-OCAPTIKFSA-N 143.230 1.163 0 30 ADAC CCOc1cccc2c1CNCC2 70622128 RPSOXYNIZPIPNE-UHFFFAOYSA-N 177.247 1.731 0 30 ADAC O=C(O)c1nccc(F)c1Cl 95763728 MLSSQOONRPLEKK-UHFFFAOYSA-N 175.546 1.572 0 30 ADAC CCc1cnc(Cl)c(CO)c1 144214360 WVJDQJNEHDVMGO-UHFFFAOYSA-N 171.627 1.790 0 30 ADAC O=C(O)CC1C[C@H]2C[C@@H]2C1 211722761 VFLUKLONYOJQIH-BQBZGAKWSA-N 140.182 1.507 0 30 ADAC C[Si]1(C)CC[C@H](CO)C1 238460277 XOYKICWMGGPWHT-SSDOTTSWSA-N 144.290 1.707 0 30 ADAC Cc1c(C(=O)O)nc2n1CCCC2 238536347 WJPIWHJCHZHJIO-UHFFFAOYSA-N 180.207 1.226 0 30 ADAC CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1N 261038693 CFRDVZHAVFJIFL-YDYPAMBWSA-N 197.278 1.313 0 30 ADAC O=C(O)[C@@H]1C[C@H]2[C@@H]1[C@@H]1CC[C@H]12 307471467 XPDDLZIGJLBBMJ-PVFLNQBWSA-N 152.193 1.363 0 30 ADAC CC(=O)N(CCCN)CC1CCCC1 379512038 ZFHMRKITIZOTAE-UHFFFAOYSA-N 198.310 1.374 0 30 ADAC O=C1N[C@@H]2c3ccccc3C[C@H]2O1 403132 XWZLNPUWNUTPAU-RKDXNWHRSA-N 175.187 1.392 0 30 ADAC Cc1ccc(CN(C)CCN)cc1C 49668696 YKEAKDQSOZHEEY-UHFFFAOYSA-N 192.306 1.694 0 30 ADAC N[C@H]1CCCN(C2CCCCC2)C1=O 70061721 USFPMJJSKRRNPR-JTQLQIEISA-N 196.294 1.269 0 30 ADAC in-vitro CCOc1cc(N)ccc1F 75881738 XOXRXFSOWBRKEL-UHFFFAOYSA-N 155.172 1.807 0 30 ADAC COc1cc(C)cc(C)c1CC(=O)O 82588795 BVMOGYNWYADPHX-UHFFFAOYSA-N 194.230 1.939 0 30 ADAC COC(=O)c1ccnc2c1ccn2C 95937265 YTYIYSVECKXQPI-UHFFFAOYSA-N 190.202 1.360 0 30 ADAC CCOC(=O)c1oc([C@H](C)N)nc1C 238287373 FPRROMGKAODOOB-YFKPBYRVSA-N 198.222 1.179 0 30 ADAC CCOC(=O)[C@@H]1CNC[C@H]1C(C)(C)C 259531089 AASYVHUZFBYCKE-RKDXNWHRSA-N 199.294 1.431 0 30 ADAC CC(C)C[C@H]1CC[C@H](C(=O)O)NC1 757214172 LMWVUFCOSRXNLO-RKDXNWHRSA-N 185.267 1.485 0 30 ADAC CC[C@H]1OC[C@H]1C 2003466 ANULSIHYRBSZSF-PHDIDXHHSA-N 100.161 1.431 0 30 ADAC Cc1cc(O)ccc1[S@@](C)=O 5362233 YFQBELWMXKXATM-NSHDSACASA-N 170.233 1.438 0 30 ADAC CCC(C)(C)C(=O)C(=O)O 5711108 VOOLHWPXPFEYAH-UHFFFAOYSA-N 144.170 1.076 0 30 ADAC in-vitro C[C@H](CCO)CC(C)(C)CO 6036424 GZZLQUBMUXEOBE-MRVPVSSYSA-N 160.257 1.414 0 30 ADAC COc1ccc2c(c1)[C@@H](O)CCN2 15019554 HDKOHPPRCQYVJA-JTQLQIEISA-N 179.219 1.544 0 30 ADAC CCc1cccc(OC)c1C(=O)O 32202028 PJDPUTRNSJFWRK-UHFFFAOYSA-N 180.203 1.956 0 30 ADAC Nc1nnc(Cl)c2ncccc12 33747906 PKZKNMHNOTTXMH-UHFFFAOYSA-N 180.598 1.260 0 30 ADAC CCOC(=O)C[C@H](N)CC(C)(C)C 36459230 BYCLFRCPJXXKDT-QMMMGPOBSA-N 187.283 1.703 0 30 ADAC CC(C)[C@@]1(C)CC[C@@](C)(O)O1 39103568 HOVKSJQSNQXLLJ-BDAKNGLRSA-N 158.241 1.920 0 30 ADAC CC(C)[C@@]1(O)[C@@H](C)OC1(C)C 39103575 CMPUMGQMEPTCJC-VXNVDRBHSA-N 158.241 1.571 0 30 ADAC CC[C@H](C)N1CCN(C)CC1 39113526 UOPPHGCAWSUIAW-VIFPVBQESA-N 156.273 1.032 0 30 ADAC CC(C)(N)C(=O)c1ccc(F)cc1F 74236464 BKHZJPNODNUASI-UHFFFAOYSA-N 199.200 1.885 0 30 ADAC COC(=O)[C@@]1(C)C[C@H]2CC[C@H]1O2 102247090 SBLXMYJPOAWQAR-BHNWBGBOSA-N 170.208 1.117 0 30 ADAC in-vitro C1CO[C@H](C[C@H]2CCNC2)C1 149520306 YSZRAPPHXBXUTL-BDAKNGLRSA-N 155.241 1.165 0 30 ADAC O[C@@H]1[C@H]2C[C@@H]3[C@H]4[C@@H]2[C@@H]2C[C@@H]4[C@@H](C2)[C@H]13 306630902 MYRCGMIJBGCNNW-IPFGBZKGSA-N 176.259 1.515 0 30 ADAC O=C1C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 307102149 ZHWRWUYPONZDQY-BMLSCUAFSA-N 134.178 1.398 0 30 ADAC COC(=O)CC[C@H](C)SC 307406210 CZDVRXFTROITCF-LURJTMIESA-N 162.254 1.691 0 30 ADAC CC1(OCCN)CCCC1 725343675 YMSJMACYXVISLY-UHFFFAOYSA-N 143.230 1.294 0 30 ADAC CC/C=C/C[C@@H](C)O 4283838 KZUFTCBJDQXWOJ-SMMXGFFBSA-N 114.188 1.724 0 30 ADAC C[C@@H]1OC(=O)c2cccc(N)c21 5930171 OLARWMMQYDRQHZ-YFKPBYRVSA-N 163.176 1.500 0 30 ADAC CCCN(C)CC(C)(C)CO 17666124 WJLUJQYAHBNFAV-UHFFFAOYSA-N 159.273 1.347 0 30 ADAC C[C@]1(C(=O)O)C=CCC1 32225772 HGSACGMRDLYHMZ-ZETCQYMHSA-N 126.155 1.427 0 30 ADAC c1ccc2c(c1)nc1ncccn12 37593638 HOHWYQSDLRTVDK-UHFFFAOYSA-N 169.187 1.883 0 30 ADAC NCCc1cc2c(cc1F)OCO2 44137481 KIEFVALLYIAFKF-UHFFFAOYSA-N 183.182 1.056 0 30 ADAC Cn1cc(-c2ccc(N)cc2)nn1 82952177 RICPPRFNLMRYPQ-UHFFFAOYSA-N 174.207 1.064 0 30 ADAC Sc1ccc(-n2cncn2)cc1 95630568 RZLXJUBKBCWWRD-UHFFFAOYSA-N 177.232 1.556 0 30 ADAC CO[C@]1(C(=O)O)CC[C@@H](C)C1 148536076 XXYKHGCPDCOUPT-HTRCEHHLSA-N 158.197 1.276 0 30 ADAC OC[C@@]1(C(F)(F)F)CCCS1 2265381438 BEGVVQFHWPWOBH-RXMQYKEDSA-N 186.198 1.807 0 30 ADAC COc1cccc(OCC(N)=S)c1 5592665 RAMVYSHMXRHQJV-UHFFFAOYSA-N 197.259 1.360 0 30 ADAC CCOc1ccc2c(c1)[C@@H](N)CCO2 11849027 CPMDPSPSNQSOQS-JTQLQIEISA-N 193.246 1.868 0 30 ADAC in-vitro CCCCC[C@@H](O)C(C)=O 14495038 QWEHQNZGVUHHME-MRVPVSSYSA-N 144.214 1.517 0 30 ADAC endogenous,in-man OCC[C@@H]1CCC[C@H]2C[C@@H]12 26320058 AFOFPDRRIBNHAS-CIUDSAMLSA-N 140.226 1.805 0 30 ADAC NCC(=O)c1ccc(F)c(Cl)c1 38136782 DYGLCUDEYMKOCZ-UHFFFAOYSA-N 187.601 1.621 0 30 ADAC CCN(CN)c1cccc(C)c1 38648454 MIMRHZQSUDZEDL-UHFFFAOYSA-N 164.252 1.738 0 30 ADAC CNC(=O)Oc1cccnc1SC 39117250 ZBWNYOCOFHQXRO-UHFFFAOYSA-N 198.247 1.522 0 30 ADAC CC[C@H](C)C(F)(F)C(=O)O 60300536 KGXOFXWQHQUOAB-BYPYZUCNSA-N 152.140 1.752 0 30 ADAC O[C@@H]1CCNC[C@H]1C1CCCC1 76597490 NCWSBHXMQJADTA-VHSXEESVSA-N 169.268 1.147 0 30 ADAC Cc1ccc([C@H]2CCNC2)cn1 82404755 RNWIAHGPFLARLR-JTQLQIEISA-N 162.236 1.467 0 30 ADAC c1ccc([C@@H]2CCOCCN2)cc1 82869743 KNDDKASDDMIEGY-NSHDSACASA-N 177.247 1.738 0 30 ADAC OCc1ccc2c(c1)NCCS2 96034462 IPYFXUITCCENFI-UHFFFAOYSA-N 181.260 1.697 0 30 ADAC in-vitro CCc1cccc(C(C)=O)n1 104528854 VNJXVAZKFUDZAZ-UHFFFAOYSA-N 149.193 1.847 0 30 ADAC C1CO[C@H]2C[C@@H]2C1 115318577 WRQOPPZJPSGEDO-WDSKDSINSA-N 98.145 1.185 0 30 ADAC O=c1[nH]c(Cl)c(Cl)nc1Cl 137696320 SYWIWILLDUSLRN-UHFFFAOYSA-N 199.424 1.730 0 30 ADAC Cc1ccn2cc(C(=O)O)nc2c1C 141084936 DPYGBWLFQFQCSU-UHFFFAOYSA-N 190.202 1.649 0 30 ADAC C[C@H]1C[C@H]1CCCC(=O)O 212133426 HTMQXVHTLFEVDB-NKWVEPMBSA-N 142.198 1.897 0 30 ADAC CN1C[C@@H]2CC[C@H]3[C@@H]2[C@@H]3C1 263589578 NGRFQLAXUCEPJX-JQCXWYLXSA-N 137.226 1.204 0 30 ADAC O=C(O)[C@H]1C[C@](O)(c2ccccc2)C1 498036603 PAVXBGIOIYHQMN-DKTWLAJQSA-N 192.214 1.369 0 30 ADAC COc1cc(S)c(CN)cc1OC 2512498 DCKCQYODBXYOFV-UHFFFAOYSA-N 199.275 1.451 0 30 ADAC COc1cc(OC)c2c(c1)OCC2=O 32232947 LXQJNUVFRZIYBH-UHFFFAOYSA-N 194.186 1.279 0 30 ADAC in-vitro CC[C@@H](O)CNC(=O)OC(C)(C)C 39091109 KDWNTQCNRHAQBC-SSDOTTSWSA-N 189.255 1.282 0 30 ADAC COc1nc2nc(C)cc(C)c2[nH]1 45820968 IJXYJFKVSASXSY-UHFFFAOYSA-N 177.207 1.583 0 30 ADAC C[C@@H](O)CCCCCCO 71602893 QUADBKCRXGFGAX-MRVPVSSYSA-N 146.230 1.310 0 30 ADAC C[C@@H]1CCC[C@]12CNC(=O)C2 85133631 VZLDTLPZABHGLE-APPZFPTMSA-N 153.225 1.313 0 30 ADAC in-vitro CC(C)(C)c1ocnc1CO 85942370 SRCYIGRVJUYRSG-UHFFFAOYSA-N 155.197 1.464 0 30 ADAC CC(C)(C)C(F)(F)CN 107258012 OFSKHYWHXLXZQY-UHFFFAOYSA-N 137.173 1.627 0 30 ADAC C=CC(=O)Oc1ccc(CO)cc1 113125474 YLOBZHKTBAJESJ-UHFFFAOYSA-N 178.187 1.270 0 30 ADAC CC(=O)[C@@H]1CCN1C(=O)OC(C)(C)C 197138369 UUYQIFODBYTPSK-QMMMGPOBSA-N 199.250 1.585 0 30 ADAC Nc1ccc(-c2cn[nH]n2)cc1 9460595 VMWYCRABJPLFCJ-UHFFFAOYSA-N 160.180 1.054 0 30 ADAC O=Cc1cccc(C=O)c1Cl 38234264 FCORNWNKZWNPOX-UHFFFAOYSA-N 168.579 1.965 0 30 ADAC CCSC(=N)CCNC(=O)OC 39126093 KEQSWWZYJDQFGU-UHFFFAOYSA-N 190.268 1.463 0 30 ADAC O[C@@H]1CCN[C@@H]1c1cccc(F)c1 82395982 HPCXRQCCSFCRQQ-NXEZZACHSA-N 181.210 1.221 0 30 ADAC COc1cnc(Cl)c(C)n1 95774759 ULNRMAZXQVUOMZ-UHFFFAOYSA-N 158.588 1.447 0 30 ADAC Cc1ccc2c(c1)C(=O)CC(=O)N2 100137390 DFLUYJFAEJJKEP-UHFFFAOYSA-N 175.187 1.520 0 30 ADAC C[C@@]1(CO)C=CCC1 196349501 NHUJFFJPKSJOLB-SSDOTTSWSA-N 112.172 1.335 0 30 ADAC Oc1cccc(C2(O)CC2)c1 211853717 JEFOISFMXQWPRL-UHFFFAOYSA-N 150.177 1.374 0 30 ADAC O=C1CCC2(CCOCC2)C1 258060183 SKJAHPSDZZYSIG-UHFFFAOYSA-N 154.209 1.536 0 30 ADAC CC[C@H](CC(=O)O)C(F)F 258424060 CGUZWQJBNHWFKS-SCSAIBSYSA-N 152.140 1.752 0 30 ADAC C[C@@H]1C[C@@H]1[C@H]1C[C@H]1CN 575583533 NLPAFIJWILYOJD-KVPKETBZSA-N 125.215 1.237 0 30 ADAC OCC12CC(C1)[C@@H](c1ccccc1)O2 2265381454 DVCWTCNNWDADDL-MOENNCHZSA-N 190.242 1.899 0 30 ADAC CC[C@H](C)OC[C@@H](C)O 2003400 KJOVIRMWPFJSTR-RQJHMYQMSA-N 132.203 1.182 0 30 ADAC COc1ccc(C(=O)SN)cc1 32171916 IDUOPXWIQNWKEZ-UHFFFAOYSA-N 183.232 1.442 0 30 ADAC O[C@H](c1ccco1)[C@@H](O)c1ccco1 36438455 PAGAJWBCCKFHIT-AOOOYVTPSA-N 194.186 1.640 0 30 ADAC CC(=O)Nc1nccc2c1CCCC2 38220802 KTEVBEDWSMOLAT-UHFFFAOYSA-N 190.246 1.919 0 30 ADAC CCOC(=O)c1nc2ncccc2o1 91297608 KRPJHFZZVZJQES-UHFFFAOYSA-N 192.174 1.400 0 30 ADAC in-vitro O=C1C=CC=C2N=CC=C[C@H]12 100186147 AAAKYYKQVNUCPU-ZETCQYMHSA-N 145.161 1.266 0 30 ADAC O[C@@]12C[C@H]1CN(Cc1ccccc1)C2 101514139 WAYNFUALTYDWRJ-NWDGAFQWSA-N 189.258 1.253 0 30 ADAC Cc1cc([Si](C)(C)C)on1 195876406 CROGNRFYIIXTJP-UHFFFAOYSA-N 155.273 1.528 0 30 ADAC in-vitro COC(=O)[C@@H]1CC[C@H]2NCCC[C@@H]2C1 196175221 SJXGOEDSSXHJMU-OPRDCNLKSA-N 197.278 1.328 0 30 ADAC C[C@@H]1O[C@H](C)[C@H](C(=O)O)[C@H]1C 307750908 LSYSGNQGDADILK-VWDOSNQTSA-N 158.197 1.131 0 30 ADAC NCc1cscc1Cl 584880073 GGVGCNCFKOEFDZ-UHFFFAOYSA-N 147.630 1.860 0 30 ADAC C[C@@H]1CC(=O)C12CCC2 606242047 HCQJXVLSELFNAL-ZCFIWIBFSA-N 124.183 1.766 0 30 ADAC OCC[C@@H]1CC[C@H]2C[C@H]12 616582987 SNJHFOQLKOMMRL-BIIVOSGPSA-N 126.199 1.415 0 30 ADAC FC1(F)CCNC[C@]12CCOC2 950757189 FSUUJDFSFSZYMK-ZETCQYMHSA-N 177.194 1.022 0 30 ADAC COC(=O)[C@@H]1CCN1C1CCCC1 6379688 DZNOPQHVCIRBEM-VIFPVBQESA-N 183.251 1.176 0 30 ADAC C[C@H]1CC(=O)C[C@H](C)S1 34154124 UBRRNGQYQFJNIG-WDSKDSINSA-N 144.239 1.860 0 30 ADAC CCN(C(C)=O)c1cc(C)on1 34188949 QUALYALQOPNFQQ-UHFFFAOYSA-N 168.196 1.356 0 30 ADAC Nc1nccc2[nH]c(Cl)nc12 34582836 GZTJCGPNJPLPLC-UHFFFAOYSA-N 168.587 1.194 0 30 ADAC COC(=O)n1cnc2ccccc21 39613566 OJHVSVKKRBFAEY-UHFFFAOYSA-N 176.175 1.651 0 30 ADAC Cc1nn(C)c(-c2cccnc2)c1N 77274161 VEXZSSLNDJKYEQ-UHFFFAOYSA-N 188.234 1.373 0 30 ADAC CCC(=O)[C@@H]1CCCOC1 82409679 FGHQPNYAHBYNOH-SSDOTTSWSA-N 142.198 1.392 0 30 ADAC Fc1ccc([C@@H]2CCOCCN2)cc1 82895967 BNEKCPCBIZHQTE-NSHDSACASA-N 195.237 1.877 0 30 ADAC CC(C)[C@H]1OC(=O)CC[C@@H]1C 144642413 RORYOGLYWSZODQ-IONNQARKSA-N 156.225 1.984 0 30 ADAC C1=CC(=C2C=C2)C=C1 150311229 ZXWMPJFQZJXFQN-UHFFFAOYSA-N 102.136 1.979 0 30 ADAC OC[C@@H]1CCC[C@H]1CF 219161485 YWAHTRVORHXFRD-BQBZGAKWSA-N 132.178 1.365 0 30 ADAC C[C@@]1(CO)CCCC1(F)F 258607358 VNFCYONDTFYBTA-LURJTMIESA-N 150.168 1.804 0 30 ADAC NC[C@H](c1ccon1)C(F)(F)F 719101650 PQFIIBNBILROCC-SCSAIBSYSA-N 180.129 1.279 0 30 ADAC CCC(=CCO)CC 34165498 PUCCIVZQJKKAET-UHFFFAOYSA-N 114.188 1.725 0 30 ADAC COc1cccc2cnc(C)nc12 34449223 STTVAQPLDOWSPF-UHFFFAOYSA-N 174.203 1.947 0 30 ADAC O=C(O)[C@H]1C[C@H]2CCCCC2=N1 34504936 PIBUCWVTUGZXRB-HTRCEHHLSA-N 167.208 1.475 0 30 ADAC O=[S@]1Cc2ccccc2CO1 36466444 NIXVNZNYHSLXMV-NSHDSACASA-N 168.217 1.381 0 30 ADAC Nc1cccc2c1N=CCO2 39048304 WYXZFYVGOMVKEG-UHFFFAOYSA-N 148.165 1.364 0 30 ADAC CCC(C)(C)N[C@H](C)C(=O)OC 43625923 MHZJHULSAARRNF-SSDOTTSWSA-N 173.256 1.326 0 30 ADAC c1ccc2c(c1)nc1n2CC1 45238593 GBVDGYQXXFICNE-UHFFFAOYSA-N 144.177 1.592 0 30 ADAC C[C@H](O)c1ccccc1C=O 45793481 KIVKPURPJAORKA-ZETCQYMHSA-N 150.177 1.552 0 30 ADAC Cn1c(C(=O)O)cc2scnc21 76606484 IPDCVNLRSZTOHO-UHFFFAOYSA-N 182.204 1.333 0 30 ADAC Nc1cnn(-c2c(F)cccc2F)c1 84929722 JKVMDTYXFGYYHD-UHFFFAOYSA-N 195.172 1.733 0 30 ADAC PC1CCCC1 86033287 DVIDIZXCFDHODG-UHFFFAOYSA-N 102.117 1.804 0 30 ADAC OC[C@H]1CCO[C@H]1c1ccccc1 86251655 KZNWVYVXVUJXCU-MNOVXSKESA-N 178.231 1.757 0 30 ADAC in-vitro CCN(C)C(=O)N(C)CC 98209952 CJKFVHIAEZFRKY-UHFFFAOYSA-N 144.218 1.010 0 30 ADAC in-vitro COCOc1ccc(OCOC)cc1 139885597 FWLPGESRIHBBJV-UHFFFAOYSA-N 198.218 1.652 0 30 ADAC CC[C@]1(O)CCCCC1=O 196242263 YXITUPBRWWEMIW-QMMMGPOBSA-N 142.198 1.271 0 30 ADAC O=Cc1ccoc1C1CC1 2265378600 BLAIXWAUEDZLRT-UHFFFAOYSA-N 136.150 1.970 0 30 ADAC NCc1cc(F)cc2c1CCC2 2265385620 RXDNCUCOBOMGGC-UHFFFAOYSA-N 165.211 1.773 0 30 ADAC C/C=C/[C@@H](C)C(=O)O 1850488 NFRJJFMXYKSRPK-QLSVQJPWSA-N 114.144 1.283 0 30 ADAC C/C=C/[C@H](C)C(=O)O 1850490 NFRJJFMXYKSRPK-BHYDHMSTSA-N 114.144 1.283 0 30 ADAC CCOC(=O)/C=C(/C)C(=O)OCC 14590620 YPTLFOZCUOHVFO-SREVYHEPSA-N 186.207 1.059 0 30 ADAC c1cc2c3c(ccc2[nH]1)OCO3 14985004 KWRKIMIEEYHFCG-UHFFFAOYSA-N 161.160 1.897 0 30 ADAC N[C@@H]1CCCc2[nH]ccc21 35569438 XSHDKHHIMKMOFZ-SSDOTTSWSA-N 136.198 1.351 0 30 ADAC in-vitro CC(C)OC(=O)Cn1cccc1 39058640 XALJVOQNKFTSDJ-UHFFFAOYSA-N 167.208 1.440 0 30 ADAC N[C@@]1(CO)CC[C@@H](c2ccccc2)C1 39112150 FESYOMFDALIFNV-NEPJUHHUSA-N 191.274 1.644 0 30 ADAC O=C(O)[C@H]1CCCCCC1=O 44138757 KIDTZYFTFHWCFD-LURJTMIESA-N 156.181 1.220 0 30 ADAC C1C[C@@H](C[C@@H]2CCOC2)CN1 70627730 CNGKJNXZGABREL-IUCAKERBSA-N 155.241 1.023 0 30 ADAC CCNc1scnc1C(=O)O 72266701 UBTQZDUPIHEWEI-UHFFFAOYSA-N 172.209 1.273 0 30 ADAC in-vitro CC[C@@H](N)c1cccc(OC)n1 104519921 RUCLVZZNRUKYFG-SSDOTTSWSA-N 166.224 1.500 0 30 ADAC CCc1ccc(N)nc1Cl 117845684 FYUCNSPHZZEGBE-UHFFFAOYSA-N 156.616 1.880 0 30 ADAC CC1(C)C[C@H]1CCCO 149973433 ZTZQBYAROXVBCX-SSDOTTSWSA-N 128.215 1.805 0 30 ADAC O=NN1Cc2ccccc2C[C@@H]1CO 238682389 GZUOCGLCLLQYGP-SNVBAGLBSA-N 192.218 1.087 0 30 ADAC NCC[C@@H]1CC[C@@H](C(F)(F)F)O1 669371541 FEQLVSDDISDDKM-WDSKDSINSA-N 183.173 1.445 0 30 ADAC O=Cc1ccc2ccncn12 24551246 YNPIBFCBPPCFBZ-UHFFFAOYSA-N 146.149 1.147 0 30 ADAC CC[C@@H](C)OC1CCNCC1 31839909 SREGPVVWLSESFC-MRVPVSSYSA-N 157.257 1.554 0 30 ADAC CC(=O)c1cc(N)ccc1N 34100132 KWURNIAJMJFQAL-UHFFFAOYSA-N 150.181 1.054 0 30 ADAC CC(=O)N1CCc2ccc(F)cc21 37632701 SRACFQHUJQURFL-UHFFFAOYSA-N 179.194 1.735 0 30 ADAC CCCC[C@H](O)[C@@H]1CCC[C@@H]1O 38636355 JTZFISXWDUSGDL-GUBZILKMSA-N 172.268 1.699 0 30 ADAC CC(=O)[C@H]1CC1(Cl)Cl 39069993 OATQAOXFDDOSLI-SCSAIBSYSA-N 153.008 1.769 0 30 ADAC in-vitro CCOC1=N[C@H](C)C(OCC)=NC1 39115050 MDUTVABPKZOLDL-SSDOTTSWSA-N 184.239 1.259 0 30 ADAC O[C@@H]1C[C@H]2CNc3ccccc3N2C1 59199334 ZECIZWFKUHNOHM-DTWKUNHWSA-N 190.246 1.052 0 30 ADAC CCOC(=O)c1nc([C@H]2C[C@H]2C)no1 83805861 BHHUSDMKIWYJKU-RITPCOANSA-N 196.206 1.370 0 30 ADAC CC(C)(O)C[C@@H]1CCCC[C@H]1O 86359656 BFCQCRWHZVSGFL-DTWKUNHWSA-N 172.268 1.699 0 30 ADAC C[C@@](O)(c1ccc(O)cc1)C(F)F 87687847 KHWINJUARQEPRG-SECBINFHSA-N 188.173 1.865 0 30 ADAC Nc1nc([C@@H]2CCCOC2)cs1 96378845 UJLSUOOGNNHSOX-ZCFIWIBFSA-N 184.264 1.619 0 30 ADAC C[C@H](O)CN[C@H]1CCC[C@@H]1C 101627491 RTCHTYFCIQYJIA-CIUDSAMLSA-N 157.257 1.145 0 30 ADAC CCN1CCC[C@@H]2NCCC[C@@H]21 209173357 VBTYXHPIMMRWPZ-UWVGGRQHSA-N 168.284 1.223 0 30 ADAC COC(=O)CC(C)(C)Br 211608908 FUIQPTITTIPCSU-UHFFFAOYSA-N 195.056 1.723 0 30 ADAC in-vitro Cc1ccc(C(C)(C)O)cc1N 216638710 RXJDOCSCABAOBN-UHFFFAOYSA-N 165.236 1.805 0 30 ADAC in-vitro C[C@H]1[C@H](C2CC2)[C@@H]1C(=O)O 23841101 AIEKCBPJFJEROH-UBKIQSJTSA-N 140.182 1.363 0 30 ADAC Fc1ccoc1 34364478 HAJLBMYQEZHEBM-UHFFFAOYSA-N 86.065 1.419 0 30 ADAC c1scc2c1CNC2 34536839 CQTYDCWVBWBDBH-UHFFFAOYSA-N 125.196 1.351 0 30 ADAC CCOC(=O)CCCCC(C)=O 37624954 OUHHAOKXQRZRSY-UHFFFAOYSA-N 172.224 1.699 0 30 ADAC CC(C)c1ncc(CO)s1 39103489 FCKAJPDGXQGBMZ-UHFFFAOYSA-N 157.238 1.759 0 30 ADAC CC(=O)Nc1ncc(F)s1 39134538 GTGOFGIIIZJTJN-UHFFFAOYSA-N 160.173 1.241 0 30 ADAC Cc1nc2cccc(F)c2c(=O)o1 39236048 NAUIWYYNNRTHOS-UHFFFAOYSA-N 179.150 1.636 0 30 ADAC C[C@@H](O)CCCOC(C)(C)C 45621999 ARFWKRHSCZXRFQ-MRVPVSSYSA-N 160.257 1.963 0 30 ADAC Cc1nsc(C)c1N 79597260 LVUJEEWZPXHTJF-UHFFFAOYSA-N 128.200 1.342 0 30 ADAC in-vitro c1ccc2c3c([nH]c2c1)CNC3 82405667 MICHWNKGSYKDCM-UHFFFAOYSA-N 158.204 1.771 0 30 ADAC Cc1nc(Cl)c2[nH]ncc2n1 84236045 OZSZTAKPQQPQMF-UHFFFAOYSA-N 168.587 1.315 0 30 ADAC CC[C@@]1(C)C[C@@H]1CO 88159068 AHDURQFREHVPLC-RQJHMYQMSA-N 114.188 1.415 0 30 ADAC in-vitro Cc1ncc(F)cc1CO 201238560 CASOFZLKOLSCJL-UHFFFAOYSA-N 141.145 1.021 0 30 ADAC in-vitro Fc1ccc2c(Cl)ncnn12 606301478 WJVSMKWNBQFSNX-UHFFFAOYSA-N 171.562 1.522 0 30 ADAC COC(=O)n1ncc2ccc(N)cc21 1659803 OUTMWJMXIGYKLH-UHFFFAOYSA-N 191.190 1.233 0 30 ADAC C[C@H]1Cc2c(N)nc(N)nc2C[C@H]1C 4299770 YJIMQDHSBBJNSH-NTSWFWBYSA-N 192.266 1.012 0 30 ADAC O[C@@H]1C[C@@H]2C[C@H]1[C@@H]1CCC[C@H]21 5134745 FKZJBAXKHJIQDU-LOLPMWEVSA-N 152.237 1.803 0 30 ADAC COc1cccc(OC(C)(C)CN)c1 20398594 IEVFVNXKHYRAGO-UHFFFAOYSA-N 195.262 1.811 0 30 ADAC Cc1cc[n+]([O-])c(Br)c1 35653803 BHSUPBRWFOHJDW-UHFFFAOYSA-N 188.024 1.391 0 30 ADAC NCc1ccc(N)cc1Cl 44249394 UGSXRYXRWBKDFP-UHFFFAOYSA-N 156.616 1.381 0 30 ADAC in-vitro COc1ccc([C@H](N)C2CC2)cn1 95664989 ICJMORFGUUYTBT-SNVBAGLBSA-N 178.235 1.500 0 30 ADAC OCc1cscc1Cl 144059093 BMINNRXCTLTCFD-UHFFFAOYSA-N 148.614 1.894 0 30 ADAC CC(C)n1ncc2ccccc2c1=O 196124409 FWWCAOBJRREJQI-UHFFFAOYSA-N 188.230 1.977 0 30 ADAC CC(F)(F)c1cc(CN)ccn1 214022597 HWXXBSANKZYYRC-UHFFFAOYSA-N 172.178 1.652 0 30 ADAC Fc1ccc2ncsc2n1 226294135 IKWMJXVFAAKPBI-UHFFFAOYSA-N 154.169 1.830 0 30 ADAC O[C@@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 307101993 IBKOIAQAXJAAOJ-QMGXLNLGSA-N 138.210 1.413 0 30 ADAC