smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)N[C@H](O)c1cccc(O)c1 104474736 1169140117 /nfs/dbraw/zinc/14/01/17/1169140117.db2.gz FBLBTCSOWGAGBO-SNVBAGLBSA-N 0 3 195.262 1.771 50 0 ADAAHN C[C@H](Cc1ccccn1)NCCF 703275654 673981863 /nfs/dbraw/zinc/98/18/63/673981863.db2.gz VPAJHLXQBCADCW-SECBINFHSA-N 0 3 182.242 1.572 50 0 ADAAHN C[C@@H](Cc1ccccn1)NCCF 703275656 673981869 /nfs/dbraw/zinc/98/18/69/673981869.db2.gz VPAJHLXQBCADCW-VIFPVBQESA-N 0 3 182.242 1.572 50 0 ADAAHN CC(C)(C)Oc1ccnc(N)c1 212252314 1169331637 /nfs/dbraw/zinc/33/16/37/1169331637.db2.gz USHQTFHHDCHUJT-UHFFFAOYSA-N 0 3 166.224 1.841 50 0 ADAAHN CCCC[C@]12CCC(=O)N1CCN2 22022732 571687291 /nfs/dbraw/zinc/68/72/91/571687291.db2.gz DKQXJEMJRGOBCZ-SNVBAGLBSA-N 0 3 182.267 1.099 50 0 ADAAHN CCCC[C@@]12CCC(=O)N1CCN2 22022731 571687575 /nfs/dbraw/zinc/68/75/75/571687575.db2.gz DKQXJEMJRGOBCZ-JTQLQIEISA-N 0 3 182.267 1.099 50 0 ADAAHN C[C@@H]1NCCc2ccncc21 20972130 571801197 /nfs/dbraw/zinc/80/11/97/571801197.db2.gz CKYIOAJSFVJANT-ZETCQYMHSA-N 0 3 148.209 1.288 50 0 ADAAHN C[C@H]1NCCc2ccncc21 20972135 571801795 /nfs/dbraw/zinc/80/17/95/571801795.db2.gz CKYIOAJSFVJANT-SSDOTTSWSA-N 0 3 148.209 1.288 50 0 ADAAHN CC1CCC(N2CCOCC2)CC1 4996397 571833033 /nfs/dbraw/zinc/83/30/33/571833033.db2.gz QKPRCVOZWUXACH-UHFFFAOYSA-N 0 3 183.295 1.897 50 0 ADAAHN CN(C)[C@H]1c2ccccc2CC[C@@H]1O 39214437 571910918 /nfs/dbraw/zinc/91/09/18/571910918.db2.gz ZAQRZIOJHJSUMA-RYUDHWBXSA-N 0 3 191.274 1.596 50 0 ADAAHN C1CC[C@H]2OCNC[C@@H]2C1 39258457 571917651 /nfs/dbraw/zinc/91/76/51/571917651.db2.gz FUZGOPSYMYKTHO-JGVFFNPUSA-N 0 3 141.214 1.123 50 0 ADAAHN C1CC[C@H]2OCNC[C@H]2C1 39258459 571917793 /nfs/dbraw/zinc/91/77/93/571917793.db2.gz FUZGOPSYMYKTHO-HTQZYQBOSA-N 0 3 141.214 1.123 50 0 ADAAHN Cc1cccc([C@@H](N)CN(C)C)c1 41046859 571966866 /nfs/dbraw/zinc/96/68/66/571966866.db2.gz KAAXZKBUKUXPPK-NSHDSACASA-N 0 3 178.279 1.556 50 0 ADAAHN Cc1cccc([C@H](N)CN(C)C)c1 41046858 571967875 /nfs/dbraw/zinc/96/78/75/571967875.db2.gz KAAXZKBUKUXPPK-LLVKDONJSA-N 0 3 178.279 1.556 50 0 ADAAHN CCNCc1ccccc1OCCO 34658633 572008428 /nfs/dbraw/zinc/00/84/28/572008428.db2.gz UKHMSKAQHGFOQH-UHFFFAOYSA-N 0 3 195.262 1.167 50 0 ADAAHN OCC[C@@H]1Cc2ccccc2CN1 39321559 572131685 /nfs/dbraw/zinc/13/16/85/572131685.db2.gz WKACBLSJQCIWIQ-LLVKDONJSA-N 0 3 177.247 1.083 50 0 ADAAHN CN(C)CCN(C)Cc1cccnc1 19607239 572190186 /nfs/dbraw/zinc/19/01/86/572190186.db2.gz PMRPGKYVCHUYDP-UHFFFAOYSA-N 0 3 193.294 1.075 50 0 ADAAHN CN1CCNC[C@H]1c1cccs1 20268254 572215175 /nfs/dbraw/zinc/21/51/75/572215175.db2.gz FQJNOORPWRTOKO-QMMMGPOBSA-N 0 3 182.292 1.324 50 0 ADAAHN CN1CCNC[C@@H]1c1cccs1 20268252 572215961 /nfs/dbraw/zinc/21/59/61/572215961.db2.gz FQJNOORPWRTOKO-MRVPVSSYSA-N 0 3 182.292 1.324 50 0 ADAAHN c1ncc([C@@H]2CCCCN2)s1 20440323 572221561 /nfs/dbraw/zinc/22/15/61/572221561.db2.gz ACFGSMHWXWRCKK-ZETCQYMHSA-N 0 3 168.265 1.958 50 0 ADAAHN c1ncc([C@H]2CCCCN2)s1 20440327 572223420 /nfs/dbraw/zinc/22/34/20/572223420.db2.gz ACFGSMHWXWRCKK-SSDOTTSWSA-N 0 3 168.265 1.958 50 0 ADAAHN c1nc2ccc3c(c2[nH]1)CCCN3 45821068 572568759 /nfs/dbraw/zinc/56/87/59/572568759.db2.gz RVFXOAPAIVFYIJ-UHFFFAOYSA-N 0 3 173.219 1.921 50 0 ADAAHN CN1C[C@@H](N(C)C)CCCC=CC1=O 254451078 572736539 /nfs/dbraw/zinc/73/65/39/572736539.db2.gz QOWWLQWXJMZYGB-JTQLQIEISA-N 0 3 196.294 1.115 50 0 ADAAHN CN1C[C@H](N(C)C)CCCC=CC1=O 254451088 572738161 /nfs/dbraw/zinc/73/81/61/572738161.db2.gz QOWWLQWXJMZYGB-SNVBAGLBSA-N 0 3 196.294 1.115 50 0 ADAAHN Cc1cccc(N2CC[C@H](N)C2=O)c1 49647915 572793558 /nfs/dbraw/zinc/79/35/58/572793558.db2.gz OYVFLQGUKMSDDR-JTQLQIEISA-N 0 3 190.246 1.059 50 0 ADAAHN Cc1cccc(N2CC[C@@H](N)C2=O)c1 49647916 572797337 /nfs/dbraw/zinc/79/73/37/572797337.db2.gz OYVFLQGUKMSDDR-SNVBAGLBSA-N 0 3 190.246 1.059 50 0 ADAAHN CC1Oc2c(F)cccc2C1=O 49850983 572820894 /nfs/dbraw/zinc/82/08/94/572820894.db2.gz MEFQAQBPROQGSD-YFKPBYRVSA-N 0 3 166.151 1.789 50 0 ADAAHN CC(=O)Nc1ccc2c(c1)OC[C@@H]2N 713771748 572890961 /nfs/dbraw/zinc/89/09/61/572890961.db2.gz LHXFKVKFODJKFW-VIFPVBQESA-N 0 3 192.218 1.037 50 0 ADAAHN COc1cc(C)ncc1CNC1CC1 88115705 572967225 /nfs/dbraw/zinc/96/72/25/572967225.db2.gz NWKZHKBABVPMFQ-UHFFFAOYSA-N 0 3 192.262 1.651 50 0 ADAAHN N[C@@H]1CCOc2ccc(O)cc21 104526693 572997692 /nfs/dbraw/zinc/99/76/92/572997692.db2.gz DTGVBOUOWCRRRF-MRVPVSSYSA-N 0 3 165.192 1.175 50 0 ADAAHN N[C@H]1CCOc2ccc(O)cc21 104668267 573150710 /nfs/dbraw/zinc/15/07/10/573150710.db2.gz DTGVBOUOWCRRRF-QMMMGPOBSA-N 0 3 165.192 1.175 50 0 ADAAHN CC(C)CCNCc1cn(C)cn1 308338150 573268645 /nfs/dbraw/zinc/26/86/45/573268645.db2.gz PFRLIGGMBGJZGP-UHFFFAOYSA-N 0 3 181.283 1.556 50 0 ADAAHN CC(C)(O)[C@@H](N)c1ccc(F)cc1 74299451 573306988 /nfs/dbraw/zinc/30/69/88/573306988.db2.gz HFKGZEMBXJBJHG-VIFPVBQESA-N 0 3 183.226 1.596 50 0 ADAAHN C[C@H](N)c1cnc2n1CCCC2 107160953 573388192 /nfs/dbraw/zinc/38/81/92/573388192.db2.gz WWXMOZKAIUCAJK-ZETCQYMHSA-N 0 3 165.240 1.239 50 0 ADAAHN NCc1cc(C2CCC2)n[nH]1 107218681 573418350 /nfs/dbraw/zinc/41/83/50/573418350.db2.gz CNIVSMVFYLRMGU-UHFFFAOYSA-N 0 3 151.213 1.136 50 0 ADAAHN Nc1cccc(N2CCSCC2)n1 83137725 573422659 /nfs/dbraw/zinc/42/26/59/573422659.db2.gz VSEGOGXAFYAVHP-UHFFFAOYSA-N 0 3 195.291 1.217 50 0 ADAAHN CC(C)c1cc(CNC2CC2)[nH]n1 50479285 573429065 /nfs/dbraw/zinc/42/90/65/573429065.db2.gz KGPFDFCWQKXNCY-UHFFFAOYSA-N 0 3 179.267 1.785 50 0 ADAAHN CC(C)(C)n1nc(CN)cc1C1CC1 257827627 573528030 /nfs/dbraw/zinc/52/80/30/573528030.db2.gz IACMXPUYCYOSAT-UHFFFAOYSA-N 0 3 193.294 1.974 50 0 ADAAHN N[C@H](c1ccncc1F)C1CC1 83574351 573556730 /nfs/dbraw/zinc/55/67/30/573556730.db2.gz LGBPQHJSMFBMLH-VIFPVBQESA-N 0 3 166.199 1.631 50 0 ADAAHN N[C@@H](c1ccncc1F)C1CC1 83574347 573558198 /nfs/dbraw/zinc/55/81/98/573558198.db2.gz LGBPQHJSMFBMLH-SECBINFHSA-N 0 3 166.199 1.631 50 0 ADAAHN FC(F)(F)[C@]1(F)CCNC1 107455759 573617607 /nfs/dbraw/zinc/61/76/07/573617607.db2.gz LPXDJYALXFYGBY-BYPYZUCNSA-N 0 3 157.110 1.250 50 0 ADAAHN CN(C)Cc1cc(Cl)ccc1N 83824828 573671381 /nfs/dbraw/zinc/67/13/81/573671381.db2.gz JIWHLTJWESKDBN-UHFFFAOYSA-N 0 3 184.670 1.984 50 0 ADAAHN CC(C)N(C)c1ccc(CN)nc1 122361215 573729843 /nfs/dbraw/zinc/72/98/43/573729843.db2.gz CIPAFARFNOZIEQ-UHFFFAOYSA-N 0 3 179.267 1.385 50 0 ADAAHN Cc1cc(Cl)cn2cc(CN)nc12 76793143 573961215 /nfs/dbraw/zinc/96/12/15/573961215.db2.gz RRYMCBKBTQNYEJ-UHFFFAOYSA-N 0 3 195.653 1.755 50 0 ADAAHN NCc1cc(C(F)F)ccn1 213762095 575189202 /nfs/dbraw/zinc/18/92/02/575189202.db2.gz HJUAYEFRDUKOCI-UHFFFAOYSA-N 0 3 158.151 1.478 50 0 ADAAHN CC[C@@H](N)C(=O)Nc1ccc(C)nc1 82247655 486808904 /nfs/dbraw/zinc/80/89/04/486808904.db2.gz WFXAHCMXHIOECW-SECBINFHSA-N 0 3 193.250 1.066 50 0 ADAAHN Cc1cnc(CN)c(C)c1Cl 82855336 486827570 /nfs/dbraw/zinc/82/75/70/486827570.db2.gz DBMIWJJRZPPXTM-UHFFFAOYSA-N 0 3 170.643 1.811 50 0 ADAAHN CC[C@@H](N)C(=O)Nc1cccnc1C 85727881 486870006 /nfs/dbraw/zinc/87/00/06/486870006.db2.gz OWRPJOIBTZXMDQ-MRVPVSSYSA-N 0 3 193.250 1.066 50 0 ADAAHN CC(=O)N1CCCC12CCN(C)CC2 678177450 486924910 /nfs/dbraw/zinc/92/49/10/486924910.db2.gz WUPTUGFVSKCYSP-UHFFFAOYSA-N 0 3 196.294 1.093 50 0 ADAAHN NCc1nccc2c1CCCC2 258526576 487135116 /nfs/dbraw/zinc/13/51/16/487135116.db2.gz MXDWMQHBMJGFCO-UHFFFAOYSA-N 0 3 162.236 1.419 50 0 ADAAHN CN(C)C1(CNC(=O)C(C)(C)C)CC1 397840988 487280664 /nfs/dbraw/zinc/28/06/64/487280664.db2.gz QMEBYUWZVHTDOE-UHFFFAOYSA-N 0 3 198.310 1.243 50 0 ADAAHN FC(F)(F)[C@H]1CNCCS1 231374877 582708481 /nfs/dbraw/zinc/70/84/81/582708481.db2.gz VDMYKWRTPIJCPI-SCSAIBSYSA-N 0 3 171.187 1.254 50 0 ADAAHN FC(F)(F)[C@@H]1CNCCS1 231374853 582708787 /nfs/dbraw/zinc/70/87/87/582708787.db2.gz VDMYKWRTPIJCPI-BYPYZUCNSA-N 0 3 171.187 1.254 50 0 ADAAHN NCc1ccc(N2CCCC2)cn1 122358026 583339845 /nfs/dbraw/zinc/33/98/45/583339845.db2.gz IUTDTJHXEVTFIL-UHFFFAOYSA-N 0 3 177.251 1.141 50 0 in-vitro ADAAHN CCN(CC)c1ccc(CN)nc1 122358311 583339881 /nfs/dbraw/zinc/33/98/81/583339881.db2.gz ZKEMJWPBVZJOKE-UHFFFAOYSA-N 0 3 179.267 1.387 50 0 ADAAHN CCCN(C)c1ccc(CN)nc1 122367633 583339980 /nfs/dbraw/zinc/33/99/80/583339980.db2.gz MBBWDZLVJDDYMM-UHFFFAOYSA-N 0 3 179.267 1.387 50 0 ADAAHN C1CC2(C1)NCCS2 87602277 491031675 /nfs/dbraw/zinc/03/16/75/491031675.db2.gz FESTXUIXVBKJRG-UHFFFAOYSA-N 0 3 129.228 1.203 50 0 ADAAHN FCCCN1CCc2c[nH]nc2C1 306446943 491051177 /nfs/dbraw/zinc/05/11/77/491051177.db2.gz SXCNYZAVFMXUPU-UHFFFAOYSA-N 0 3 183.230 1.127 50 0 ADAAHN COc1ccc2cccnc2c1CN 521402018 491119903 /nfs/dbraw/zinc/11/99/03/491119903.db2.gz XKVZTMCXRNSDND-UHFFFAOYSA-N 0 3 188.230 1.702 50 0 ADAAHN CC1Oc2c(F)cccc2C1=O 96319931 697629997 /nfs/dbraw/zinc/62/99/97/697629997.db2.gz MEFQAQBPROQGSD-RXMQYKEDSA-N 0 3 166.151 1.789 50 0 ADAAHN O=c1c2ccccc2cc2n1CCN2 1577917 325595465 /nfs/dbraw/zinc/59/54/65/325595465.db2.gz IGCOPIWHEYBFST-UHFFFAOYSA-N 0 3 186.214 1.427 50 0 ADAAHN CC(=O)Nc1cccc2c1CNCC2 86740732 325611045 /nfs/dbraw/zinc/61/10/45/325611045.db2.gz VNHMDZPGVOMMEC-UHFFFAOYSA-N 0 3 190.246 1.291 50 0 in-vitro ADAAHN Clc1ccc2c(c1)OCCNC2 107129995 325618761 /nfs/dbraw/zinc/61/87/61/325618761.db2.gz ITJRVPUULCVICZ-UHFFFAOYSA-N 0 3 183.638 1.822 50 0 ADAAHN Cc1ccccc1[C@@H](N)CF 107117562 325618765 /nfs/dbraw/zinc/61/87/65/325618765.db2.gz RKXCXOZFHQMEQG-VIFPVBQESA-N 0 3 153.200 1.964 50 0 ADAAHN Clc1ccccc1N1CCNCC1 15872 132177612 /nfs/dbraw/zinc/17/76/12/132177612.db2.gz PWZDJIUQHUGFRJ-UHFFFAOYSA-N 0 3 196.681 1.750 50 0 in-vivo ADAAHN Clc1cccc(N2CCNCC2)c1 4285 132177761 /nfs/dbraw/zinc/17/77/61/132177761.db2.gz VHFVKMTVMIZMIK-UHFFFAOYSA-N 0 3 196.681 1.750 50 0 world ADAAHN Cc1ccc(N2CCNCC2)cc1C 66072 132177995 /nfs/dbraw/zinc/17/79/95/132177995.db2.gz SFLNVAVCCYTHCQ-UHFFFAOYSA-N 0 3 190.290 1.713 50 0 in-vitro ADAAHN Cc1ccc(C)c(N2CCNCC2)c1 156559 132178062 /nfs/dbraw/zinc/17/80/62/132178062.db2.gz YRIFWVMRUFKWLM-UHFFFAOYSA-N 0 3 190.290 1.713 50 0 in-vitro ADAAHN Fc1ccccc1N1CCNCC1 155125 132178192 /nfs/dbraw/zinc/17/81/92/132178192.db2.gz IVTZRJKKXSKXKO-UHFFFAOYSA-N 0 3 180.226 1.235 50 0 in-vivo ADAAHN Fc1ccc(N2CCNCC2)cc1 66094 132178255 /nfs/dbraw/zinc/17/82/55/132178255.db2.gz AVJKDKWRVSSJPK-UHFFFAOYSA-N 0 3 180.226 1.235 50 0 in-vitro ADAAHN Cc1cccc(N2CCNCC2)c1C 66069 132178282 /nfs/dbraw/zinc/17/82/82/132178282.db2.gz LIKXJDINUMWKQA-UHFFFAOYSA-N 0 3 190.290 1.713 50 0 in-vitro ADAAHN Clc1ccc(N2CCNCC2)cc1 66019 132178312 /nfs/dbraw/zinc/17/83/12/132178312.db2.gz UNEIHNMKASENIG-UHFFFAOYSA-N 0 3 196.681 1.750 50 0 in-vitro ADAAHN Cc1cccc(N2CCNCC2)c1 66066 132178437 /nfs/dbraw/zinc/17/84/37/132178437.db2.gz JIWHIRLNKIUYSM-UHFFFAOYSA-N 0 3 176.263 1.405 50 0 in-vitro ADAAHN c1ccc(N2CCNCC2)cc1 120271 132178525 /nfs/dbraw/zinc/17/85/25/132178525.db2.gz YZTJYBJCZXZGCT-UHFFFAOYSA-N 0 3 162.236 1.096 50 0 in-vivo ADAAHN Cc1ccccc1N1CCNCC1 66076 132178539 /nfs/dbraw/zinc/17/85/39/132178539.db2.gz WICKLEOONJPMEQ-UHFFFAOYSA-N 0 3 176.263 1.405 50 0 in-vitro ADAAHN Cc1cc(N2CCCCC2)nc(N)n1 194216 132178553 /nfs/dbraw/zinc/17/85/53/132178553.db2.gz ZWVDHBALCSTSJN-UHFFFAOYSA-N 0 3 192.266 1.358 50 0 ADAAHN Fc1ccc(N2CCNCC2)c(F)c1 2149909 132179011 /nfs/dbraw/zinc/17/90/11/132179011.db2.gz CMCSPBOWEYUGHB-UHFFFAOYSA-N 0 3 198.216 1.374 50 0 ADAAHN Fc1ccc(N2CCNCC2)cc1F 2509714 132179036 /nfs/dbraw/zinc/17/90/36/132179036.db2.gz VRVIKRZIQWEYFB-UHFFFAOYSA-N 0 3 198.216 1.374 50 0 in-vitro ADAAHN Cc1cccc(C)c1N1CCNCC1 2004513 132179271 /nfs/dbraw/zinc/17/92/71/132179271.db2.gz JDVUSTNITSGJOH-UHFFFAOYSA-N 0 3 190.290 1.713 50 0 in-vitro ADAAHN Fc1cccc(N2CCNCC2)c1 2529848 132179453 /nfs/dbraw/zinc/17/94/53/132179453.db2.gz KIFCSMQTGWVMOD-UHFFFAOYSA-N 0 3 180.226 1.235 50 0 in-vivo ADAAHN CCc1ccccc1N1CCNCC1 2168450 132179468 /nfs/dbraw/zinc/17/94/68/132179468.db2.gz LMQFWBCKQMNEEH-UHFFFAOYSA-N 0 3 190.290 1.659 50 0 ADAAHN Cc1ccc(N2CCNCC2)c(C)c1 2004512 132179580 /nfs/dbraw/zinc/17/95/80/132179580.db2.gz RUIMBVCRNZHCRQ-UHFFFAOYSA-N 0 3 190.290 1.713 50 0 ADAAHN Clc1ccc(N2CCNCC2)nc1 2527238 132179626 /nfs/dbraw/zinc/17/96/26/132179626.db2.gz ZTLOZFLZBKZABP-UHFFFAOYSA-N 0 3 197.669 1.145 50 0 in-vitro ADAAHN Cc1cc(C)cc(N2CCNCC2)c1 2384276 132179633 /nfs/dbraw/zinc/17/96/33/132179633.db2.gz RBSSPJDOINFUCR-UHFFFAOYSA-N 0 3 190.290 1.713 50 0 in-vitro ADAAHN Clc1cccc(N2CCNCC2)n1 3016267 132180072 /nfs/dbraw/zinc/18/00/72/132180072.db2.gz KQFRTJUIRPBBAB-UHFFFAOYSA-N 0 3 197.669 1.145 50 0 in-vitro ADAAHN Cc1ccc(N2CCNCC2)cc1 4707825 132180699 /nfs/dbraw/zinc/18/06/99/132180699.db2.gz ONEYFZXGNFNRJH-UHFFFAOYSA-N 0 3 176.263 1.405 50 0 in-vitro ADAAHN Fc1cccc(F)c1N1CCNCC1 11632573 132182886 /nfs/dbraw/zinc/18/28/86/132182886.db2.gz YWTWDUFMPFRGJQ-UHFFFAOYSA-N 0 3 198.216 1.374 50 0 in-vitro ADAAHN Clc1ccnc(N2CCNCC2)c1 16697565 132183312 /nfs/dbraw/zinc/18/33/12/132183312.db2.gz VADWBUKUVBYPDJ-UHFFFAOYSA-N 0 3 197.669 1.145 50 0 in-vitro ADAAHN Cc1ccc(N2CCN[C@@H](C)C2)cc1 16944677 132183423 /nfs/dbraw/zinc/18/34/23/132183423.db2.gz NUVOURRQFIQWTK-NSHDSACASA-N 0 3 190.290 1.793 50 0 ADAAHN OC1CCN(c2ccncc2)CC1 15444667 132183443 /nfs/dbraw/zinc/18/34/43/132183443.db2.gz DMQVSUISDOVWEW-UHFFFAOYSA-N 0 3 178.235 1.043 50 0 in-vitro ADAAHN C[C@@H]1CN(c2ccccc2)CCN1 16944649 132183469 /nfs/dbraw/zinc/18/34/69/132183469.db2.gz SFWZEMBNNRUEHM-SNVBAGLBSA-N 0 3 176.263 1.485 50 0 in-vitro ADAAHN Cc1ccccc1N1CCN[C@H](C)C1 16944658 132183624 /nfs/dbraw/zinc/18/36/24/132183624.db2.gz IQBYSMGFEBYDNW-LLVKDONJSA-N 0 3 190.290 1.793 50 0 in-vitro ADAAHN Fc1cc(F)cc(N2CCNCC2)c1 19045894 132183753 /nfs/dbraw/zinc/18/37/53/132183753.db2.gz TWSOQIHDPMMWAJ-UHFFFAOYSA-N 0 3 198.216 1.374 50 0 ADAAHN Cc1ccccc1N1CCN[C@@H](C)C1 16944663 132183838 /nfs/dbraw/zinc/18/38/38/132183838.db2.gz IQBYSMGFEBYDNW-NSHDSACASA-N 0 3 190.290 1.793 50 0 in-vitro ADAAHN Clc1cccnc1N1CCNCC1 19015148 132183846 /nfs/dbraw/zinc/18/38/46/132183846.db2.gz HLCPXCHNWZGOMT-UHFFFAOYSA-N 0 3 197.669 1.145 50 0 in-vitro ADAAHN Fc1ccc(F)c(N2CCNCC2)c1 19045916 132183883 /nfs/dbraw/zinc/18/38/83/132183883.db2.gz SWQMPOXIMTYXHI-UHFFFAOYSA-N 0 3 198.216 1.374 50 0 in-vitro ADAAHN C[C@H]1CN(c2ccccc2)CCN1 16944654 132183992 /nfs/dbraw/zinc/18/39/92/132183992.db2.gz SFWZEMBNNRUEHM-JTQLQIEISA-N 0 3 176.263 1.485 50 0 in-vitro ADAAHN Cc1ccc(N2CCN[C@H](C)C2)cc1 16944674 132184091 /nfs/dbraw/zinc/18/40/91/132184091.db2.gz NUVOURRQFIQWTK-LLVKDONJSA-N 0 3 190.290 1.793 50 0 ADAAHN NCc1cccc(N2CCCCC2)n1 20230789 132184295 /nfs/dbraw/zinc/18/42/95/132184295.db2.gz AMSLKMQNMJEDRH-UHFFFAOYSA-N 0 3 191.278 1.531 50 0 in-vitro ADAAHN O=C1CCN(c2ccncc2)CC1 19802413 132184451 /nfs/dbraw/zinc/18/44/51/132184451.db2.gz MAXMUBIIZUKOJF-UHFFFAOYSA-N 0 3 176.219 1.251 50 0 in-vitro ADAAHN C[C@H]1CN(c2ccncc2)C[C@H](C)O1 32627415 132186590 /nfs/dbraw/zinc/18/65/90/132186590.db2.gz OIYPHRUVZOVRSR-UWVGGRQHSA-N 0 3 192.262 1.695 50 0 in-vitro ADAAHN C[C@H]1CN(c2ccncc2)C[C@@H](C)O1 32627411 132186884 /nfs/dbraw/zinc/18/68/84/132186884.db2.gz OIYPHRUVZOVRSR-AOOOYVTPSA-N 0 3 192.262 1.695 50 0 in-vitro ADAAHN C[C@@H]1CN(c2ccncc2)C[C@@H](C)O1 32627408 132187165 /nfs/dbraw/zinc/18/71/65/132187165.db2.gz OIYPHRUVZOVRSR-NXEZZACHSA-N 0 3 192.262 1.695 50 0 in-vitro ADAAHN Clc1cnccc1N1CCNCC1 29413191 132187193 /nfs/dbraw/zinc/18/71/93/132187193.db2.gz WZZPTVIAALKWBS-UHFFFAOYSA-N 0 3 197.669 1.145 50 0 ADAAHN Fc1cccc(N2CCNCC2)c1F 35882087 132188664 /nfs/dbraw/zinc/18/86/64/132188664.db2.gz XJPVUJYLKOZVMH-UHFFFAOYSA-N 0 3 198.216 1.374 50 0 in-vitro ADAAHN C[C@@H]1CN(c2ccccc2F)CCN1 35904674 132188852 /nfs/dbraw/zinc/18/88/52/132188852.db2.gz HILRJMLNCMWXSA-SECBINFHSA-N 0 3 194.253 1.624 50 0 in-vitro ADAAHN Cc1cc(F)ccc1N1CCNCC1 37483266 132189030 /nfs/dbraw/zinc/18/90/30/132189030.db2.gz QBLQGSYVHVJZKI-UHFFFAOYSA-N 0 3 194.253 1.544 50 0 in-vitro ADAAHN Cc1cccc(N2CCN[C@H](C)C2)n1 39115469 132189594 /nfs/dbraw/zinc/18/95/94/132189594.db2.gz YCMYTWGABUXSEI-SNVBAGLBSA-N 0 3 191.278 1.188 50 0 in-vitro ADAAHN C[C@@H]1CNCCN1c1ccccc1F 41206686 132190788 /nfs/dbraw/zinc/19/07/88/132190788.db2.gz CWXILLBXHNOJHB-SECBINFHSA-N 0 3 194.253 1.624 50 0 in-vitro ADAAHN C[C@H]1CNCCN1c1ccccc1F 41206687 132190856 /nfs/dbraw/zinc/19/08/56/132190856.db2.gz CWXILLBXHNOJHB-VIFPVBQESA-N 0 3 194.253 1.624 50 0 in-vitro ADAAHN Cc1cccc(N2CCN[C@@H](C)C2)n1 52783518 132192316 /nfs/dbraw/zinc/19/23/16/132192316.db2.gz YCMYTWGABUXSEI-JTQLQIEISA-N 0 3 191.278 1.188 50 0 in-vitro ADAAHN C[C@H]1CN(c2ccccc2F)CCN1 54348347 132192687 /nfs/dbraw/zinc/19/26/87/132192687.db2.gz HILRJMLNCMWXSA-VIFPVBQESA-N 0 3 194.253 1.624 50 0 in-vitro ADAAHN C[C@H]1CN(c2cccc(F)c2)CCN1 54348285 132192738 /nfs/dbraw/zinc/19/27/38/132192738.db2.gz PBEBBCLEHYFDPH-VIFPVBQESA-N 0 3 194.253 1.624 50 0 in-vitro ADAAHN C[C@@H]1CN(c2cccc(F)c2)CCN1 54348282 132192780 /nfs/dbraw/zinc/19/27/80/132192780.db2.gz PBEBBCLEHYFDPH-SECBINFHSA-N 0 3 194.253 1.624 50 0 in-vitro ADAAHN CCN1CCN(c2ccccc2)CC1 1556646 132193649 /nfs/dbraw/zinc/19/36/49/132193649.db2.gz QUFYPJILXRCKSB-UHFFFAOYSA-N 0 3 190.290 1.829 50 0 in-vitro ADAAHN Cc1cccc(C)c1NC(=O)[C@@H](C)N 786 342923614 /nfs/dbraw/zinc/92/36/14/342923614.db2.gz BUJAGSGYPOAWEI-SECBINFHSA-N 0 3 192.262 1.589 50 0 world ADAAHN C[C@H](N)c1nc2ccccc2[nH]1 65084 342925333 /nfs/dbraw/zinc/92/53/33/342925333.db2.gz NXSULSSADMIWQD-LURJTMIESA-N 0 3 161.208 1.583 50 0 in-vitro ADAAHN CN(C)CCC(=O)c1ccccc1 79582 342925826 /nfs/dbraw/zinc/92/58/26/342925826.db2.gz QMNXJNURJISYMS-UHFFFAOYSA-N 0 3 177.247 1.821 50 0 ADAAHN CC(=O)Nc1cccc(CN)c1 153951 342928545 /nfs/dbraw/zinc/92/85/45/342928545.db2.gz JLFWORHZSACMOG-UHFFFAOYSA-N 0 3 164.208 1.104 50 0 in-vitro ADAAHN CN(C)c1ccccc1CN 153941 342928562 /nfs/dbraw/zinc/92/85/62/342928562.db2.gz MMSHDAHNUHLXQD-UHFFFAOYSA-N 0 3 150.225 1.211 50 0 in-vitro ADAAHN Cc1cc(CN)c(C)o1 158519 342929733 /nfs/dbraw/zinc/92/97/33/342929733.db2.gz AGQXLVABIKZJJG-UHFFFAOYSA-N 0 3 125.171 1.355 50 0 in-vitro ADAAHN CCCN(CCO)Cc1ccccn1 277688 342932861 /nfs/dbraw/zinc/93/28/61/342932861.db2.gz BGIUPARCNWPFCQ-UHFFFAOYSA-N 0 3 194.278 1.286 50 0 ADAAHN c1cncc(CNC[C@@H]2CCCO2)c1 333226 342933682 /nfs/dbraw/zinc/93/36/82/342933682.db2.gz BLWNGJAZCOFDTM-NSHDSACASA-N 0 3 192.262 1.350 50 0 in-vitro ADAAHN Cc1ccc(-n2cc(CN)cn2)cc1 333412 342934116 /nfs/dbraw/zinc/93/41/16/342934116.db2.gz RCNOGBTYXWGREU-UHFFFAOYSA-N 0 3 187.246 1.639 50 0 ADAAHN CN(CCO)Cc1ccccc1 389763 342936389 /nfs/dbraw/zinc/93/63/89/342936389.db2.gz WOUANPHGFPAJCA-UHFFFAOYSA-N 0 3 165.236 1.111 50 0 ADAAHN CN(C)CCOC(=O)c1ccccc1 301115 342933311 /nfs/dbraw/zinc/93/33/11/342933311.db2.gz KJSGODDTWRXQRH-UHFFFAOYSA-N 0 3 193.246 1.405 50 0 in-vitro ADAAHN C[C@H]1CC(=O)[C@H]2CCCC[C@@H]2N1 517428 342940280 /nfs/dbraw/zinc/94/02/80/342940280.db2.gz SEAPKWHFVCCJBB-CIUDSAMLSA-N 0 3 167.252 1.496 50 0 ADAAHN Cc1cc(N)n(C2CCN(C)CC2)n1 794940 342941279 /nfs/dbraw/zinc/94/12/79/342941279.db2.gz NNBQKNVCHRPVFE-UHFFFAOYSA-N 0 3 194.282 1.040 50 0 in-vitro ADAAHN Cc1ccc(CNC[C@@H]2CCCO2)o1 793403 342941283 /nfs/dbraw/zinc/94/12/83/342941283.db2.gz GFRLOYQDBHXKHZ-JTQLQIEISA-N 0 3 195.262 1.857 50 0 in-vitro ADAAHN c1cncc(CNC2CC2)c1 873697 342941631 /nfs/dbraw/zinc/94/16/31/342941631.db2.gz BZFHAPIXJIHOOF-UHFFFAOYSA-N 0 3 148.209 1.334 50 0 in-vitro ADAAHN CN(C)CCC(=O)C1(O)CCCCC1 1423333 342945283 /nfs/dbraw/zinc/94/52/83/342945283.db2.gz IKTNSNACZWDPHO-UHFFFAOYSA-N 0 3 199.294 1.202 50 0 ADAAHN CN(C)Cc1cccc(O)c1 2013561 342966477 /nfs/dbraw/zinc/96/64/77/342966477.db2.gz HXMWGMZZNGHVPQ-UHFFFAOYSA-N 0 3 151.209 1.454 50 0 ADAAHN CN(C)C[C@H]1Cc2ccccc2O1 3682933 342983685 /nfs/dbraw/zinc/98/36/85/342983685.db2.gz RPCZSPNZKDRMDW-SNVBAGLBSA-N 0 3 177.247 1.552 50 0 ADAAHN C[C@H](N)c1ccco1 3705339 342983687 /nfs/dbraw/zinc/98/36/87/342983687.db2.gz JYXGCMLOKDKUAX-YFKPBYRVSA-N 0 3 111.144 1.299 50 0 in-vitro ADAAHN C[C@H](N)c1cccs1 3705356 342983696 /nfs/dbraw/zinc/98/36/96/342983696.db2.gz LYJBVRVJQXVVPI-YFKPBYRVSA-N 0 3 127.212 1.768 50 0 in-vitro ADAAHN Cc1csc(CN)c1 4277327 342990125 /nfs/dbraw/zinc/99/01/25/342990125.db2.gz CKQHNKAVFNDGMK-UHFFFAOYSA-N 0 3 127.212 1.515 50 0 in-vitro ADAAHN CCCCn1ccnc1CNC 4243968 342989438 /nfs/dbraw/zinc/98/94/38/342989438.db2.gz RGIJMESNJWVLRJ-UHFFFAOYSA-N 0 3 167.256 1.403 50 0 ADAAHN CC(C)N1C[C@@H](C)C(=O)C[C@@H]1C 4343060 342991093 /nfs/dbraw/zinc/99/10/93/342991093.db2.gz ACIGJEVTDRNMEJ-BDAKNGLRSA-N 0 3 169.268 1.694 50 0 ADAAHN CN1CC[C@H]2Nc3ccccc3[C@@H]2C1 4917919 342996908 /nfs/dbraw/zinc/99/69/08/342996908.db2.gz KDOLICPJGKZRKU-CMPLNLGQSA-N 0 3 188.274 1.900 50 0 ADAAHN C[C@H](O)CNCc1ccc(F)cc1 5911923 343009499 /nfs/dbraw/zinc/00/94/99/343009499.db2.gz UXQLVZSHGBGNJX-QMMMGPOBSA-N 0 3 183.226 1.296 50 0 ADAAHN CCCC[C@@H](N)C(C)=O 6379722 343014097 /nfs/dbraw/zinc/01/40/97/343014097.db2.gz WVUZKKYXJLYJEC-SSDOTTSWSA-N 0 3 129.203 1.093 50 0 ADAAHN CC(C)Oc1ccc([C@H](N)CO)cc1 6658342 343015522 /nfs/dbraw/zinc/01/55/22/343015522.db2.gz FXXYSWWSUGJPRF-LLVKDONJSA-N 0 3 195.262 1.466 50 0 in-vitro ADAAHN CC(C)Oc1ccc([C@@H](N)CO)cc1 6658343 343015539 /nfs/dbraw/zinc/01/55/39/343015539.db2.gz FXXYSWWSUGJPRF-NSHDSACASA-N 0 3 195.262 1.466 50 0 in-vitro ADAAHN CC[C@H](C)NCc1ccccn1 6870776 343016761 /nfs/dbraw/zinc/01/67/61/343016761.db2.gz HVLQDTDDFBCFDC-VIFPVBQESA-N 0 3 164.252 1.970 50 0 in-vitro ADAAHN Cc1c(N)cc2[nH]cnc2c1C 10336111 343022124 /nfs/dbraw/zinc/02/21/24/343022124.db2.gz XVRZYYBUCHIWBF-UHFFFAOYSA-N 0 3 161.208 1.762 50 0 in-vitro ADAAHN Cc1c(N)cc2nc[nH]c2c1C 10336111 343022125 /nfs/dbraw/zinc/02/21/25/343022125.db2.gz XVRZYYBUCHIWBF-UHFFFAOYSA-N 0 3 161.208 1.762 50 0 in-vitro ADAAHN C[C@H](N)c1cn2ccsc2n1 11566940 343022644 /nfs/dbraw/zinc/02/26/44/343022644.db2.gz SQJKYMYHTQVRRZ-YFKPBYRVSA-N 0 3 167.237 1.416 50 0 ADAAHN Cc1csc2nc(CN)cn12 11566910 343022650 /nfs/dbraw/zinc/02/26/50/343022650.db2.gz HTXJGKRRHXYDKG-UHFFFAOYSA-N 0 3 167.237 1.163 50 0 ADAAHN CC[C@H](N)c1nc(C)cs1 11631720 343023557 /nfs/dbraw/zinc/02/35/57/343023557.db2.gz BTVXNMJCZCLBTP-LURJTMIESA-N 0 3 156.254 1.861 50 0 in-vitro ADAAHN CC[C@@H](N)c1nc(C)cs1 11631719 343023563 /nfs/dbraw/zinc/02/35/63/343023563.db2.gz BTVXNMJCZCLBTP-ZCFIWIBFSA-N 0 3 156.254 1.861 50 0 in-vitro ADAAHN C[C@H](N)c1nc2c(s1)CCC2 11631710 343023584 /nfs/dbraw/zinc/02/35/84/343023584.db2.gz BUWLQLZMUBHORG-YFKPBYRVSA-N 0 3 168.265 1.652 50 0 in-vitro ADAAHN C[C@@]1(c2ccc(F)cc2)CNCCO1 11803661 343025176 /nfs/dbraw/zinc/02/51/76/343025176.db2.gz IHMLZEWIFPIGKG-NSHDSACASA-N 0 3 195.237 1.661 50 0 ADAAHN CCc1ccc([C@@H]2CNCCO2)cc1 11803013 343025186 /nfs/dbraw/zinc/02/51/86/343025186.db2.gz YZSMQKAOFQFJIO-LBPRGKRZSA-N 0 3 191.274 1.910 50 0 in-vitro ADAAHN Cc1nn(C2CCCC2)cc1CN 12397705 343030235 /nfs/dbraw/zinc/03/02/35/343030235.db2.gz INFCWWUSGLNBJT-UHFFFAOYSA-N 0 3 179.267 1.765 50 0 ADAAHN Cc1ccc([C@@H](N)CO)c(C)c1 12404585 343030368 /nfs/dbraw/zinc/03/03/68/343030368.db2.gz ZTBLTCBXRVNHQW-JTQLQIEISA-N 0 3 165.236 1.296 50 0 in-vitro ADAAHN Cc1ccc(-c2c[nH]c(N)n2)cc1 12404729 343030856 /nfs/dbraw/zinc/03/08/56/343030856.db2.gz WUUWJSLGMMTAGF-UHFFFAOYSA-N 0 3 173.219 1.967 50 0 in-vitro ADAAHN CC(C)N1Cc2cccc(N)c2C1 11730926 343024112 /nfs/dbraw/zinc/02/41/12/343024112.db2.gz APJPGQBMXQDZDA-UHFFFAOYSA-N 0 3 176.263 1.993 50 0 ADAAHN CN(C)CCOc1ccc(N)cc1F 14630599 343039687 /nfs/dbraw/zinc/03/96/87/343039687.db2.gz AUQIARDFDSUERW-UHFFFAOYSA-N 0 3 198.241 1.348 50 0 in-vitro ADAAHN Cc1ccn2cc(CN)nc2c1 14807836 343040288 /nfs/dbraw/zinc/04/02/88/343040288.db2.gz OCJZOMBNZMSCBX-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 ADAAHN Cc1cccc2nc(CN)cn12 14807822 343040308 /nfs/dbraw/zinc/04/03/08/343040308.db2.gz FLWNBGDEYAEUQS-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 in-vitro ADAAHN N=C(N)NN=Cc1ccccc1Cl 17324235 343046251 /nfs/dbraw/zinc/04/62/51/343046251.db2.gz PDWJALXSRRSUHR-UHFFFAOYSA-N 0 3 196.641 1.157 50 0 ADAAHN C[C@H](NC1CC1)c1cccnc1 15042383 343041352 /nfs/dbraw/zinc/04/13/52/343041352.db2.gz XJCXOPUZWYXCES-QMMMGPOBSA-N 0 3 162.236 1.895 50 0 in-vitro ADAAHN Cc1ccc2c(c1)CNC2 18531830 343048258 /nfs/dbraw/zinc/04/82/58/343048258.db2.gz TZMYQGXSTSSHQV-UHFFFAOYSA-N 0 3 133.194 1.598 50 0 in-vitro ADAAHN CCc1ccc(CN)nc1 19089458 343049718 /nfs/dbraw/zinc/04/97/18/343049718.db2.gz MSBCLZATKZFKNU-UHFFFAOYSA-N 0 3 136.198 1.103 50 0 ADAAHN Cc1cccn2c(CN)cnc12 19091590 343050146 /nfs/dbraw/zinc/05/01/46/343050146.db2.gz PSDUDKHRMOLAJK-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 in-vitro ADAAHN Cc1nc2c(s1)CCC[C@@H]2N 19090402 343050148 /nfs/dbraw/zinc/05/01/48/343050148.db2.gz ZJBTYOOUBNTZSE-LURJTMIESA-N 0 3 168.265 1.788 50 0 ADAAHN Cc1cc(F)ccc1NC(=O)[C@@H](C)N 19093267 343051035 /nfs/dbraw/zinc/05/10/35/343051035.db2.gz VWIJYTLNVUJJLI-SSDOTTSWSA-N 0 3 196.225 1.420 50 0 ADAAHN Cc1nc([C@H](C)N)c(C)s1 19093475 343051037 /nfs/dbraw/zinc/05/10/37/343051037.db2.gz MDCXDQDXBQAJQW-BYPYZUCNSA-N 0 3 156.254 1.780 50 0 in-vitro ADAAHN Cc1cccn2cc(CN)nc12 19093450 343051050 /nfs/dbraw/zinc/05/10/50/343051050.db2.gz BZCVHNHCTCEWTK-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 in-vitro ADAAHN Cc1nc([C@@H](C)N)c(C)s1 19093473 343051079 /nfs/dbraw/zinc/05/10/79/343051079.db2.gz MDCXDQDXBQAJQW-SCSAIBSYSA-N 0 3 156.254 1.780 50 0 in-vitro ADAAHN CC(C)Oc1ccc(CN)cn1 19281902 343052953 /nfs/dbraw/zinc/05/29/53/343052953.db2.gz ZAXOTNRUSOIDKV-UHFFFAOYSA-N 0 3 166.224 1.328 50 0 ADAAHN CNCC(=O)Nc1ccccc1C 19401578 343053969 /nfs/dbraw/zinc/05/39/69/343053969.db2.gz PQELZJGWEONDIK-UHFFFAOYSA-N 0 3 178.235 1.153 50 0 in-vitro ADAAHN CN1CCN(Cc2ccccc2)CC1 19536830 343057710 /nfs/dbraw/zinc/05/77/10/343057710.db2.gz MLJOKPBESJWYGL-UHFFFAOYSA-N 0 3 190.290 1.434 50 0 in-vivo ADAAHN CN(C)[C@@H](CN)c1ccccc1Cl 19581465 343057717 /nfs/dbraw/zinc/05/77/17/343057717.db2.gz JXJCCQYPULQIKT-JTQLQIEISA-N 0 3 198.697 1.901 50 0 in-vitro ADAAHN Cc1ccnc([C@@H]2CCCN2)n1 19686182 343058191 /nfs/dbraw/zinc/05/81/91/343058191.db2.gz OPWLBSAEKMFVTP-QMMMGPOBSA-N 0 3 163.224 1.210 50 0 ADAAHN Cc1nccc([C@@H]2CCCCN2)n1 19686150 343058236 /nfs/dbraw/zinc/05/82/36/343058236.db2.gz XHBAYFLRVQYGAX-VIFPVBQESA-N 0 3 177.251 1.600 50 0 ADAAHN CC(C)[C@@H](N)C(=O)N1CCC[C@@H](C)C1 19440816 343055653 /nfs/dbraw/zinc/05/56/53/343055653.db2.gz UBZFFQTZCMDNDG-NXEZZACHSA-N 0 3 198.310 1.228 50 0 ADAAHN CCCNC(=O)C1(N)CCCCC1 19484212 343056059 /nfs/dbraw/zinc/05/60/59/343056059.db2.gz QTPSTJFEZGTHLF-UHFFFAOYSA-N 0 3 184.283 1.174 50 0 in-vitro ADAAHN Cc1cccc(NC(=O)[C@@H](C)N)c1 19482204 343056061 /nfs/dbraw/zinc/05/60/61/343056061.db2.gz GRZFTZFNDXZGMG-MRVPVSSYSA-N 0 3 178.235 1.281 50 0 ADAAHN CC(C)[C@H](N)C(=O)N1CCCCCC1 19476035 343056063 /nfs/dbraw/zinc/05/60/63/343056063.db2.gz HBAGBQFDEPESAM-JTQLQIEISA-N 0 3 198.310 1.372 50 0 ADAAHN CC(C)NC(=O)C1(N)CCCCC1 19478643 343056070 /nfs/dbraw/zinc/05/60/70/343056070.db2.gz GDDFIVBRLWMPKI-UHFFFAOYSA-N 0 3 184.283 1.173 50 0 in-vitro ADAAHN Cc1ccc(NC(=O)[C@@H](C)N)cc1 19505617 343056693 /nfs/dbraw/zinc/05/66/93/343056693.db2.gz NUCATNXWTKMKFU-MRVPVSSYSA-N 0 3 178.235 1.281 50 0 ADAAHN CC(C)[C@@H](N)C(=O)N1CCCC[C@H]1C 19518016 343057200 /nfs/dbraw/zinc/05/72/00/343057200.db2.gz DDTXBHAYTWILLZ-NXEZZACHSA-N 0 3 198.310 1.371 50 0 ADAAHN CC(C)[C@@H](N)C(=O)N1CCCC[C@@H]1C 19518014 343057243 /nfs/dbraw/zinc/05/72/43/343057243.db2.gz DDTXBHAYTWILLZ-VHSXEESVSA-N 0 3 198.310 1.371 50 0 ADAAHN CN(C)CCN(C)Cc1cccs1 19606622 343057645 /nfs/dbraw/zinc/05/76/45/343057645.db2.gz SYVFTXLJBDSUGQ-UHFFFAOYSA-N 0 3 198.335 1.742 50 0 ADAAHN CN(C)CCN(C)Cc1ccsc1 19607103 343057667 /nfs/dbraw/zinc/05/76/67/343057667.db2.gz HPPXYFMJZJMLIM-UHFFFAOYSA-N 0 3 198.335 1.742 50 0 ADAAHN CN(C)Cc1cccc(CO)c1 20216494 343069514 /nfs/dbraw/zinc/06/95/14/343069514.db2.gz VUUSSTMNTMTMID-UHFFFAOYSA-N 0 3 165.236 1.241 50 0 in-vitro ADAAHN CN(C)Cc1ccc(CO)cc1 20216491 343069620 /nfs/dbraw/zinc/06/96/20/343069620.db2.gz FZEXGKWMKMGXBI-UHFFFAOYSA-N 0 3 165.236 1.241 50 0 ADAAHN Cc1ccsc1[C@H](O)CN 21950447 343075952 /nfs/dbraw/zinc/07/59/52/343075952.db2.gz MPRXGIUKEXDKGH-ZCFIWIBFSA-N 0 3 157.238 1.049 50 0 ADAAHN CC(C)c1[nH]nc2c1CNCC2 21953418 343076395 /nfs/dbraw/zinc/07/63/95/343076395.db2.gz ZPSMLHACCMACCN-UHFFFAOYSA-N 0 3 165.240 1.179 50 0 in-vitro ADAAHN CN(C)[C@@H](CCO)c1ccccc1 21981754 343076704 /nfs/dbraw/zinc/07/67/04/343076704.db2.gz LPTVKPNWVGBWSU-NSHDSACASA-N 0 3 179.263 1.672 50 0 ADAAHN CN(C)CCNC(=O)OC(C)(C)C 22058011 343078451 /nfs/dbraw/zinc/07/84/51/343078451.db2.gz HWHUFUKKMFBZGJ-UHFFFAOYSA-N 0 3 188.271 1.073 50 0 in-vitro ADAAHN CN1CC[C@@H](c2cccnc2)C1 22061534 343078462 /nfs/dbraw/zinc/07/84/62/343078462.db2.gz UEIZUEWXLJOVLD-SNVBAGLBSA-N 0 3 162.236 1.501 50 0 in-vitro ADAAHN Cc1cccn2c(N)cnc12 22048575 343078486 /nfs/dbraw/zinc/07/84/86/343078486.db2.gz GGGMCFYRIGTEMG-UHFFFAOYSA-N 0 3 147.181 1.225 50 0 in-vitro ADAAHN C[C@H](NCCN(C)C)c1ccncc1 22147157 343079781 /nfs/dbraw/zinc/07/97/81/343079781.db2.gz NJKLDKVSRPAXMJ-JTQLQIEISA-N 0 3 193.294 1.294 50 0 ADAAHN CN(C)CCNCc1cccc(F)c1 22145159 343079857 /nfs/dbraw/zinc/07/98/57/343079857.db2.gz VDIIWRKMWWZQOY-UHFFFAOYSA-N 0 3 196.269 1.477 50 0 ADAAHN CCOCCCNc1ccncc1 21058251 343075207 /nfs/dbraw/zinc/07/52/07/343075207.db2.gz QVRPVXPHTDNERN-UHFFFAOYSA-N 0 3 180.251 1.920 50 0 in-vitro ADAAHN Cc1ccc([C@H](O)CN)s1 21949061 343075554 /nfs/dbraw/zinc/07/55/54/343075554.db2.gz NEIZNZWUPNQLKJ-ZCFIWIBFSA-N 0 3 157.238 1.049 50 0 ADAAHN Cc1ccc(CNC2CC2)o1 22563468 343081968 /nfs/dbraw/zinc/08/19/68/343081968.db2.gz URQGMRGIKXSJGG-UHFFFAOYSA-N 0 3 151.209 1.840 50 0 ADAAHN Cc1nc(CNC(C)C)n(C)c1C 22861821 343082302 /nfs/dbraw/zinc/08/23/02/343082302.db2.gz WJADFFPXKFUDLU-UHFFFAOYSA-N 0 3 181.283 1.535 50 0 ADAAHN Cc1cnc(CNC(C)C)s1 22862145 343082309 /nfs/dbraw/zinc/08/23/09/343082309.db2.gz HWZMNOFBBWOBBL-UHFFFAOYSA-N 0 3 170.281 1.950 50 0 ADAAHN Cc1ccc([C@@H](CN)N(C)C)o1 23094235 343083388 /nfs/dbraw/zinc/08/33/88/343083388.db2.gz KELHQGOVULCJSG-MRVPVSSYSA-N 0 3 168.240 1.149 50 0 in-vitro ADAAHN Cc1ccsc1[C@@H](CN)N(C)C 23094156 343083435 /nfs/dbraw/zinc/08/34/35/343083435.db2.gz XSHCJTMLKPDFJK-MRVPVSSYSA-N 0 3 184.308 1.618 50 0 in-vitro ADAAHN CC[C@H](N)c1nnc2n1CCCCC2 26471693 343088717 /nfs/dbraw/zinc/08/87/17/343088717.db2.gz VYBXHVUUKWBHOU-QMMMGPOBSA-N 0 3 194.282 1.414 50 0 in-vitro ADAAHN CC[C@@H](N)c1nnc2n1CCCCC2 26471687 343088773 /nfs/dbraw/zinc/08/87/73/343088773.db2.gz VYBXHVUUKWBHOU-MRVPVSSYSA-N 0 3 194.282 1.414 50 0 in-vitro ADAAHN Cc1noc(C)c1[C@H](C)N 26547940 343090469 /nfs/dbraw/zinc/09/04/69/343090469.db2.gz FZJLBPYJNDDVPQ-BYPYZUCNSA-N 0 3 140.186 1.311 50 0 in-vitro ADAAHN CC1Oc2ccccc2C1=O 32189561 343100079 /nfs/dbraw/zinc/10/00/79/343100079.db2.gz MYTWWWDXTTVMIE-ZCFIWIBFSA-N 0 3 148.161 1.650 50 0 ADAAHN CN1Cc2ccccc2C[C@H]1CO 32189049 343100232 /nfs/dbraw/zinc/10/02/32/343100232.db2.gz SWUVPLABKHJMQA-NSHDSACASA-N 0 3 177.247 1.035 50 0 ADAAHN Cc1cccc(F)c1CN 32625290 343102675 /nfs/dbraw/zinc/10/26/75/343102675.db2.gz DAYMZPMFYHNNHT-UHFFFAOYSA-N 0 3 139.173 1.593 50 0 in-vitro ADAAHN CCCC(=O)N(C)C1CCN(C)CC1 33019474 343104262 /nfs/dbraw/zinc/10/42/62/343104262.db2.gz AHSFPVBXBLLBTC-UHFFFAOYSA-N 0 3 198.310 1.339 50 0 ADAAHN Cc1ccnc([C@@H](N)C2CC2)c1 33414675 343104574 /nfs/dbraw/zinc/10/45/74/343104574.db2.gz XUWOXHQFBDZVDD-JTQLQIEISA-N 0 3 162.236 1.800 50 0 in-vitro ADAAHN CC[C@@H](N)c1cc(C)ccn1 33414640 343104589 /nfs/dbraw/zinc/10/45/89/343104589.db2.gz GHYFDTDPEAFYDP-MRVPVSSYSA-N 0 3 150.225 1.800 50 0 in-vitro ADAAHN CC(C)[C@@H](O)[C@@H](N)c1ccccc1 34259802 343114898 /nfs/dbraw/zinc/11/48/98/343114898.db2.gz FQSSCVHRYZXWIR-WDEREUQCSA-N 0 3 179.263 1.703 50 0 ADAAHN CC(C)[C@@H](O)[C@H](N)c1ccccc1 34259799 343114914 /nfs/dbraw/zinc/11/49/14/343114914.db2.gz FQSSCVHRYZXWIR-GHMZBOCLSA-N 0 3 179.263 1.703 50 0 ADAAHN CC(C)[C@H](O)[C@@H](N)c1ccccc1 34259800 343114939 /nfs/dbraw/zinc/11/49/39/343114939.db2.gz FQSSCVHRYZXWIR-QWRGUYRKSA-N 0 3 179.263 1.703 50 0 ADAAHN Cc1ccc(C)c2c1OC[C@H]2N 35653473 343135534 /nfs/dbraw/zinc/13/55/34/343135534.db2.gz XINZTDZMZANOCF-MRVPVSSYSA-N 0 3 163.220 1.696 50 0 ADAAHN Cc1ccc2c(c1C)OC[C@@H]2N 35653711 343136300 /nfs/dbraw/zinc/13/63/00/343136300.db2.gz XVYGOLFJDGWZFD-VIFPVBQESA-N 0 3 163.220 1.696 50 0 in-vitro ADAAHN CC[C@H]1COC(C)(C)CN1 36230604 343142352 /nfs/dbraw/zinc/14/23/52/343142352.db2.gz IPCWHJLDUXDZAO-ZETCQYMHSA-N 0 3 143.230 1.163 50 0 ADAAHN Cc1cn2cc(CN)nc2s1 36254598 343142896 /nfs/dbraw/zinc/14/28/96/343142896.db2.gz KSLLZRAYBKILAG-UHFFFAOYSA-N 0 3 167.237 1.163 50 0 in-vitro ADAAHN CCCN1Cc2cccc(N)c2C1 36683605 343148059 /nfs/dbraw/zinc/14/80/59/343148059.db2.gz JBIZIGZHQMDVHR-UHFFFAOYSA-N 0 3 176.263 1.994 50 0 in-vitro ADAAHN CN(C)C(=O)Nc1cccc(CN)c1 36720879 343148067 /nfs/dbraw/zinc/14/80/67/343148067.db2.gz FKCBZEJVZWPAFN-UHFFFAOYSA-N 0 3 193.250 1.239 50 0 in-vitro ADAAHN CC(C)[C@H](N)c1ncc[nH]1 36912377 343154376 /nfs/dbraw/zinc/15/43/76/343154376.db2.gz WBNFIORQLJOELA-LURJTMIESA-N 0 3 139.202 1.066 50 0 ADAAHN CC(C)[C@@H](N)c1ncc[nH]1 36912378 343154378 /nfs/dbraw/zinc/15/43/78/343154378.db2.gz WBNFIORQLJOELA-ZCFIWIBFSA-N 0 3 139.202 1.066 50 0 ADAAHN CCC(CC)N[C@H](C)c1nncn1C 37017300 343157345 /nfs/dbraw/zinc/15/73/45/343157345.db2.gz UAUGLAAPQAKQHF-MRVPVSSYSA-N 0 3 196.298 1.654 50 0 ADAAHN CC[C@H]1CCCCN1C(=O)[C@@H](C)N 37022040 343157354 /nfs/dbraw/zinc/15/73/54/343157354.db2.gz JWADZLHEJOORRH-BDAKNGLRSA-N 0 3 184.283 1.125 50 0 ADAAHN CC[C@@H]1CCCCN1C(=O)[C@H](C)N 37022041 343157372 /nfs/dbraw/zinc/15/73/72/343157372.db2.gz JWADZLHEJOORRH-DTWKUNHWSA-N 0 3 184.283 1.125 50 0 ADAAHN CCCCOc1ncccc1CN 37093133 343159177 /nfs/dbraw/zinc/15/91/77/343159177.db2.gz QZQRWGJWYNZAQV-UHFFFAOYSA-N 0 3 180.251 1.719 50 0 in-vitro ADAAHN CCc1ncc(CNC)s1 38000530 343182926 /nfs/dbraw/zinc/18/29/26/343182926.db2.gz CSZFIJNBBMUGDN-UHFFFAOYSA-N 0 3 156.254 1.425 50 0 in-vitro ADAAHN CN(C)Cc1c[nH]c2cnccc12 39223134 343206815 /nfs/dbraw/zinc/20/68/15/343206815.db2.gz DDPMLJKOKMCYEG-UHFFFAOYSA-N 0 3 175.235 1.625 50 0 in-vitro ADAAHN CN(C(=O)C(C)(C)N)C1CCCCC1 40920207 343224398 /nfs/dbraw/zinc/22/43/98/343224398.db2.gz ZZGZNNIWZQROLQ-UHFFFAOYSA-N 0 3 198.310 1.515 50 0 ADAAHN Cc1csc([C@@H](N)C2CC2)n1 41059417 343229676 /nfs/dbraw/zinc/22/96/76/343229676.db2.gz PGQDIESBAMNFIY-ZETCQYMHSA-N 0 3 168.265 1.861 50 0 in-vitro ADAAHN Cc1csc(C2(N)CCOCC2)n1 41059784 343229694 /nfs/dbraw/zinc/22/96/94/343229694.db2.gz VFKQEUXAKPHFRE-UHFFFAOYSA-N 0 3 198.291 1.416 50 0 in-vitro ADAAHN C[C@H](O)[C@H](N)c1ccccc1F 41168219 343231090 /nfs/dbraw/zinc/23/10/90/343231090.db2.gz DWXYPVJJOLRWQJ-RCOVLWMOSA-N 0 3 169.199 1.206 50 0 ADAAHN CC[C@H](N)c1cccc(C)n1 42383798 343241179 /nfs/dbraw/zinc/24/11/79/343241179.db2.gz CDTQUDZMUDLYQM-QMMMGPOBSA-N 0 3 150.225 1.800 50 0 in-vitro ADAAHN Cc1ccc([C@H](C)N)nc1 42383735 343241190 /nfs/dbraw/zinc/24/11/90/343241190.db2.gz XXAOROMGOIPMQJ-ZETCQYMHSA-N 0 3 136.198 1.410 50 0 in-vitro ADAAHN Cc1cccc([C@@H](N)C2CC2)n1 42383759 343241194 /nfs/dbraw/zinc/24/11/94/343241194.db2.gz OBQROMDPOMEPJD-JTQLQIEISA-N 0 3 162.236 1.800 50 0 ADAAHN Cc1cccc([C@H](N)C2CC2)n1 42383756 343241196 /nfs/dbraw/zinc/24/11/96/343241196.db2.gz OBQROMDPOMEPJD-SNVBAGLBSA-N 0 3 162.236 1.800 50 0 ADAAHN Cc1cccc([C@@H](C)N)n1 42383833 343241216 /nfs/dbraw/zinc/24/12/16/343241216.db2.gz WYWLBJSLKUQLHT-SSDOTTSWSA-N 0 3 136.198 1.410 50 0 in-vitro ADAAHN Cc1ccc(COC2CNC2)cc1 42769813 343248886 /nfs/dbraw/zinc/24/88/86/343248886.db2.gz YOTOJWJGYRVHIG-UHFFFAOYSA-N 0 3 177.247 1.483 50 0 ADAAHN C[C@H]1Oc2c(F)cccc2[C@H]1N 43633344 343257513 /nfs/dbraw/zinc/25/75/13/343257513.db2.gz MFQGCMOGPFGQFI-XRGYYRRGSA-N 0 3 167.183 1.606 50 0 in-vitro ADAAHN Cc1cc([C@@H](C)N)no1 45929663 343272697 /nfs/dbraw/zinc/27/26/97/343272697.db2.gz LEFVDZCQGFWHQB-RXMQYKEDSA-N 0 3 126.159 1.003 50 0 in-vitro ADAAHN Cc1cc(F)ccc1[C@H]1CNCCN1 44713514 343268928 /nfs/dbraw/zinc/26/89/28/343268928.db2.gz DYANWVNTGDQHGY-LLVKDONJSA-N 0 3 194.253 1.368 50 0 in-vitro ADAAHN Cc1cc([C@H]2CNCCO2)ccc1F 49811479 343277324 /nfs/dbraw/zinc/27/73/24/343277324.db2.gz QJEDQKWSLOOTKZ-LLVKDONJSA-N 0 3 195.237 1.795 50 0 in-vitro ADAAHN C[C@H]1CNC[C@H](c2ccsc2)O1 50339961 343282179 /nfs/dbraw/zinc/28/21/79/343282179.db2.gz WVKONACANKCVGD-IONNQARKSA-N 0 3 183.276 1.798 50 0 ADAAHN C[C@H](N)c1ncc(F)cc1F 66054733 343408901 /nfs/dbraw/zinc/40/89/01/343408901.db2.gz YIVYDQMDAGDWBF-BYPYZUCNSA-N 0 3 158.151 1.380 50 0 in-vitro ADAAHN CC[C@@H](N)c1cn2cccnc2n1 67425335 343410965 /nfs/dbraw/zinc/41/09/65/343410965.db2.gz GJYAXYDFQMNIFZ-SSDOTTSWSA-N 0 3 176.223 1.139 50 0 in-vitro ADAAHN Cc1ccc(C2=NO[C@H](CN)C2)cc1 69978435 343463801 /nfs/dbraw/zinc/46/38/01/343463801.db2.gz WGODSOINPJVQMD-JTQLQIEISA-N 0 3 190.246 1.447 50 0 in-vitro ADAAHN CC(C)(C)C1=NO[C@@H](CN)C1 69978418 343463895 /nfs/dbraw/zinc/46/38/95/343463895.db2.gz HZTGBWODXRUPLK-ZCFIWIBFSA-N 0 3 156.229 1.136 50 0 ADAAHN CC[C@](C)(CO)NCc1cccnc1 70710547 343526533 /nfs/dbraw/zinc/52/65/33/343526533.db2.gz WTAYGWGMLDSKGT-LLVKDONJSA-N 0 3 194.278 1.332 50 0 ADAAHN CC[C@@](C)(N)c1ncccn1 70948720 343543202 /nfs/dbraw/zinc/54/32/02/343543202.db2.gz KKPXUKAGICIJBH-MRVPVSSYSA-N 0 3 151.213 1.061 50 0 ADAAHN C[C@H]1C[C@@H](N)C(=O)N1c1ccccc1 71373528 343552551 /nfs/dbraw/zinc/55/25/51/343552551.db2.gz XGXDBLPZUSKNSA-WCBMZHEXSA-N 0 3 190.246 1.139 50 0 in-vitro ADAAHN C[S@](=O)C[C@H](N)c1ccccc1 71373314 343552572 /nfs/dbraw/zinc/55/25/72/343552572.db2.gz XYQCUGXQYRHLAX-JOYOIKCWSA-N 0 3 183.276 1.065 50 0 ADAAHN CC[C@@H](N)C(=O)Nc1cnccc1C 70959337 343544941 /nfs/dbraw/zinc/54/49/41/343544941.db2.gz TWERDXWVRZZQDF-MRVPVSSYSA-N 0 3 193.250 1.066 50 0 ADAAHN C[C@H](N)c1ccc(Cl)cn1 74342401 343572920 /nfs/dbraw/zinc/57/29/20/343572920.db2.gz HMFCMANDGJSIMX-YFKPBYRVSA-N 0 3 156.616 1.755 50 0 in-vitro ADAAHN C[C@H](O)c1ccc2c(c1)CNCCO2 74941303 343575104 /nfs/dbraw/zinc/57/51/04/343575104.db2.gz INWAXVIEHILFAD-QMMMGPOBSA-N 0 3 193.246 1.222 50 0 ADAAHN C[C@H](N)c1ncccc1Cl 75085133 343575583 /nfs/dbraw/zinc/57/55/83/343575583.db2.gz LQNYOSWQUKAKNL-YFKPBYRVSA-N 0 3 156.616 1.755 50 0 ADAAHN CC(C)c1nc2n(n1)CCC[C@H]2N 74941932 343575592 /nfs/dbraw/zinc/57/55/92/343575592.db2.gz IMRZKUTYLGRDJX-SSDOTTSWSA-N 0 3 180.255 1.195 50 0 in-vitro ADAAHN C[C@H](N)c1nc2c([nH]1)CCCC2 82510217 343605452 /nfs/dbraw/zinc/60/54/52/343605452.db2.gz HOAPQNRSOTVRON-LURJTMIESA-N 0 3 165.240 1.308 50 0 ADAAHN Cc1coc([C@H]2CCCN2)n1 82522424 343605950 /nfs/dbraw/zinc/60/59/50/343605950.db2.gz YLGYWVFYKSDNKL-SSDOTTSWSA-N 0 3 152.197 1.408 50 0 ADAAHN CC[C@H](C)c1nc([C@H](C)N)n[nH]1 82562979 343606185 /nfs/dbraw/zinc/60/61/85/343606185.db2.gz BGBBOYOXJQCQHL-WDSKDSINSA-N 0 3 168.244 1.338 50 0 in-vitro ADAAHN CN1Cc2ccccc2[C@@H]1CN 82404762 343601904 /nfs/dbraw/zinc/60/19/04/343601904.db2.gz CLEVAQJKPQTDMI-JTQLQIEISA-N 0 3 162.236 1.132 50 0 ADAAHN CC[C@H](C)N[C@@H](CN)c1ccco1 83760945 343624025 /nfs/dbraw/zinc/62/40/25/343624025.db2.gz PPVANSNFHRGNHM-IUCAKERBSA-N 0 3 182.267 1.668 50 0 in-vitro ADAAHN CC(C)[C@@H](N)c1nc2c([nH]1)CCCC2 90397792 343675135 /nfs/dbraw/zinc/67/51/35/343675135.db2.gz PZNOQNBHUNWTMN-SNVBAGLBSA-N 0 3 193.294 1.944 50 0 ADAAHN CN1CCN(C)c2cc(N)ccc2C1 90225745 343675175 /nfs/dbraw/zinc/67/51/75/343675175.db2.gz LIDJRDIFECEBQM-UHFFFAOYSA-N 0 3 191.278 1.150 50 0 in-vitro ADAAHN CC(C)[C@H](N)c1nc2c([nH]1)CCCC2 90397787 343675199 /nfs/dbraw/zinc/67/51/99/343675199.db2.gz PZNOQNBHUNWTMN-JTQLQIEISA-N 0 3 193.294 1.944 50 0 ADAAHN C[C@H](N)c1ncc(F)cc1Cl 91692938 343677918 /nfs/dbraw/zinc/67/79/18/343677918.db2.gz SDUHKTNKBOJHSU-BYPYZUCNSA-N 0 3 174.606 1.894 50 0 ADAAHN CN(C)CCNCc1ccccc1F 95212888 343682441 /nfs/dbraw/zinc/68/24/41/343682441.db2.gz HTBXSNPURUNNNU-UHFFFAOYSA-N 0 3 196.269 1.477 50 0 in-vitro ADAAHN Cc1ccc([C@@H](N)C2CC2)nc1 95705952 343685474 /nfs/dbraw/zinc/68/54/74/343685474.db2.gz AAJDVKHJRBXVJX-JTQLQIEISA-N 0 3 162.236 1.800 50 0 ADAAHN Cc1cc(F)ccc1[C@@H]1CNCCN1 95691201 343685494 /nfs/dbraw/zinc/68/54/94/343685494.db2.gz DYANWVNTGDQHGY-NSHDSACASA-N 0 3 194.253 1.368 50 0 ADAAHN Cc1ccc([C@H](N)C2CC2)nc1 95715302 343685989 /nfs/dbraw/zinc/68/59/89/343685989.db2.gz AAJDVKHJRBXVJX-SNVBAGLBSA-N 0 3 162.236 1.800 50 0 ADAAHN c1coc(CSC2=NCCN2)c1 96027254 343692979 /nfs/dbraw/zinc/69/29/79/343692979.db2.gz YQOMUMPZBKRVGW-UHFFFAOYSA-N 0 3 182.248 1.472 50 0 ADAAHN CCn1cncc1[C@@H]1CCCCN1 98210247 343707732 /nfs/dbraw/zinc/70/77/32/343707732.db2.gz ZPBHUFVRSMEBET-VIFPVBQESA-N 0 3 179.267 1.718 50 0 in-vitro ADAAHN CC[C@@H]1N=CNC=C1Br 97756651 343703476 /nfs/dbraw/zinc/70/34/76/343703476.db2.gz SATOWWCSWKAUNO-LURJTMIESA-N 0 3 189.056 1.633 50 0 ADAAHN CC(C)(C)[C@]1(C)CNCCO1 108284139 343751243 /nfs/dbraw/zinc/75/12/43/343751243.db2.gz GIGKHNPRTHOMSB-VIFPVBQESA-N 0 3 157.257 1.411 50 0 ADAAHN N[C@H](CO)c1ccc(OC2CC2)cc1 108373365 343752979 /nfs/dbraw/zinc/75/29/79/343752979.db2.gz DQPNMRRXOTUKSU-LLVKDONJSA-N 0 3 193.246 1.220 50 0 ADAAHN C/C=C(\C)CN1CCN(CC)CC1 22586936 166059650 /nfs/dbraw/zinc/05/96/50/166059650.db2.gz ZVNSMJWDRUXHOX-NYYWCZLTSA-N 0 3 182.311 1.590 50 0 ADAAHN C/C=C(\C)CN1CCN(C)CC1 19642296 166059665 /nfs/dbraw/zinc/05/96/65/166059665.db2.gz ARPHXMDMCOJJRJ-ONNFQVAWSA-N 0 3 168.284 1.200 50 0 ADAAHN C/C=C/[C@@H](N)CC(=O)OC(C)(C)C 2569674 166064588 /nfs/dbraw/zinc/06/45/88/166064588.db2.gz LHUYXHJTMVKEOM-HQZHTGGTSA-N 0 3 185.267 1.622 50 0 ADAAHN C1=CC[C@H](c2cccnc2)NC1 14722827 166075387 /nfs/dbraw/zinc/07/53/87/166075387.db2.gz SOPPBXUYQGUQHE-SNVBAGLBSA-N 0 3 160.220 1.672 50 0 biogenic,in-vitro ADAAHN C1=CC[C@@H](CN2CCOCC2)CC1 23550021 166075949 /nfs/dbraw/zinc/07/59/49/166075949.db2.gz KPKYRRUPHUATDQ-LLVKDONJSA-N 0 3 181.279 1.675 50 0 ADAAHN C1=CC[C@@H](c2cccnc2)NC1 2555297 166076595 /nfs/dbraw/zinc/07/65/95/166076595.db2.gz SOPPBXUYQGUQHE-JTQLQIEISA-N 0 3 160.220 1.672 50 0 endogenous,in-man ADAAHN C1=CC[C@H](CN2CCOCC2)CC1 23550020 166076978 /nfs/dbraw/zinc/07/69/78/166076978.db2.gz KPKYRRUPHUATDQ-NSHDSACASA-N 0 3 181.279 1.675 50 0 ADAAHN C1=NCCc2ccccc21 4403871 166081045 /nfs/dbraw/zinc/08/10/45/166081045.db2.gz NKSZCPBUWGZONP-UHFFFAOYSA-N 0 3 131.178 1.662 50 0 in-vitro ADAAHN C1CC(C[C@@H]2COCCN2)C1 238854960 166083506 /nfs/dbraw/zinc/08/35/06/166083506.db2.gz PWWROMHJUXFNFT-SECBINFHSA-N 0 3 155.241 1.165 50 0 ADAAHN C1CC(C[C@H]2COCCN2)C1 238854961 166084257 /nfs/dbraw/zinc/08/42/57/166084257.db2.gz PWWROMHJUXFNFT-VIFPVBQESA-N 0 3 155.241 1.165 50 0 ADAAHN C1CCC(N2CCOCC2)CC1 56958888 166086998 /nfs/dbraw/zinc/08/69/98/166086998.db2.gz BRKHZWFIIVVNTA-UHFFFAOYSA-N 0 3 169.268 1.651 50 0 ADAAHN C1CCC(C[C@@H]2CNCCO2)C1 40449293 166087094 /nfs/dbraw/zinc/08/70/94/166087094.db2.gz BOEUXRWLEFKXKV-SNVBAGLBSA-N 0 3 169.268 1.555 50 0 ADAAHN C1CCC(CCOC2CNC2)CC1 42769726 166087155 /nfs/dbraw/zinc/08/71/55/166087155.db2.gz GWJNIZTXBCLCQH-UHFFFAOYSA-N 0 3 183.295 1.945 50 0 ADAAHN C1CCC(C[C@H]2CNCCO2)C1 40449295 166087724 /nfs/dbraw/zinc/08/77/24/166087724.db2.gz BOEUXRWLEFKXKV-JTQLQIEISA-N 0 3 169.268 1.555 50 0 ADAAHN C1CCC(N2CCOCC2)C1 15922166 166087952 /nfs/dbraw/zinc/08/79/52/166087952.db2.gz WQSGOPRYLPXKNG-UHFFFAOYSA-N 0 3 155.241 1.261 50 0 ADAAHN C1CCC(C[C@@H]2CNCCO2)CC1 40449289 166087961 /nfs/dbraw/zinc/08/79/61/166087961.db2.gz BXLBFBYACGPOLN-LLVKDONJSA-N 0 3 183.295 1.945 50 0 ADAAHN C1CCC(C[C@H]2CNCCO2)CC1 40449291 166088379 /nfs/dbraw/zinc/08/83/79/166088379.db2.gz BXLBFBYACGPOLN-NSHDSACASA-N 0 3 183.295 1.945 50 0 ADAAHN C1CCC(CN2CCOCC2)CC1 12343500 166088571 /nfs/dbraw/zinc/08/85/71/166088571.db2.gz KFBXVBQQAUQWAY-UHFFFAOYSA-N 0 3 183.295 1.899 50 0 in-vitro ADAAHN C1CCC([C@H]2CNCCO2)CC1 82035891 166088832 /nfs/dbraw/zinc/08/88/32/166088832.db2.gz IAFOGVJLXWOPBE-SNVBAGLBSA-N 0 3 169.268 1.555 50 0 in-vitro ADAAHN C1CCC([C@@H]2COCCN2)CC1 71496463 166088944 /nfs/dbraw/zinc/08/89/44/166088944.db2.gz WXMKKAIUIVUTTQ-JTQLQIEISA-N 0 3 169.268 1.555 50 0 ADAAHN C1CCC([C@H]2COCCN2)C1 79139052 166088983 /nfs/dbraw/zinc/08/89/83/166088983.db2.gz LCNIPQHLQXYZGV-SECBINFHSA-N 0 3 155.241 1.165 50 0 ADAAHN C1CCC([C@H]2COCCN2)CC1 71496464 166089097 /nfs/dbraw/zinc/08/90/97/166089097.db2.gz WXMKKAIUIVUTTQ-SNVBAGLBSA-N 0 3 169.268 1.555 50 0 ADAAHN C1CCC2(C1)NCCS2 43827537 166089589 /nfs/dbraw/zinc/08/95/89/166089589.db2.gz YNGQTZNAFYTZNB-UHFFFAOYSA-N 0 3 143.255 1.593 50 0 ADAAHN C1CCCC2(CC1)CNCCO2 50503426 166089600 /nfs/dbraw/zinc/08/96/00/166089600.db2.gz YCEZDVSPKFOQAX-UHFFFAOYSA-N 0 3 169.268 1.699 50 0 ADAAHN C1CCC([C@H]2CNCCO2)C1 78454202 166089687 /nfs/dbraw/zinc/08/96/87/166089687.db2.gz GWJFRMLLYKFVHM-SECBINFHSA-N 0 3 155.241 1.165 50 0 ADAAHN C1CCC([C@@H]2COCCN2)C1 79139049 166089712 /nfs/dbraw/zinc/08/97/12/166089712.db2.gz LCNIPQHLQXYZGV-VIFPVBQESA-N 0 3 155.241 1.165 50 0 ADAAHN C1CCC2(CC1)CNCCO2 20262971 166089737 /nfs/dbraw/zinc/08/97/37/166089737.db2.gz SLZYACYSMJWKBM-UHFFFAOYSA-N 0 3 155.241 1.309 50 0 ADAAHN C1CCC([C@@H]2CNCCO2)CC1 82035890 166089752 /nfs/dbraw/zinc/08/97/52/166089752.db2.gz IAFOGVJLXWOPBE-JTQLQIEISA-N 0 3 169.268 1.555 50 0 in-vitro ADAAHN C1CCC([C@@H]2CNCCO2)C1 78454199 166089811 /nfs/dbraw/zinc/08/98/11/166089811.db2.gz GWJFRMLLYKFVHM-VIFPVBQESA-N 0 3 155.241 1.165 50 0 ADAAHN C1CCC2(CC1)CN2 1728235 166089893 /nfs/dbraw/zinc/08/98/93/166089893.db2.gz CBLWNEBYJOYFFX-UHFFFAOYSA-N 0 3 111.188 1.293 50 0 ADAAHN C1CCC2(CC1)COCCN2 11950341 166090403 /nfs/dbraw/zinc/09/04/03/166090403.db2.gz MSFPQGSNHFGHIM-UHFFFAOYSA-N 0 3 155.241 1.309 50 0 in-vitro ADAAHN C1CCN(CN2CCCCC2)CC1 19318964 166091130 /nfs/dbraw/zinc/09/11/30/166091130.db2.gz LRKYLKBLUJXTFL-UHFFFAOYSA-N 0 3 182.311 1.916 50 0 ADAAHN C1CC[C@@H]2NCCCN2CC1 19320247 166093526 /nfs/dbraw/zinc/09/35/26/166093526.db2.gz RWENYVRYDPMMRO-SECBINFHSA-N 0 3 154.257 1.182 50 0 ADAAHN C1CC[C@@H]2CNCO[C@H]2C1 39258460 166094016 /nfs/dbraw/zinc/09/40/16/166094016.db2.gz FUZGOPSYMYKTHO-SFYZADRCSA-N 0 3 141.214 1.123 50 0 ADAAHN C1CC[C@H]2NCCCN2CC1 19320245 166094479 /nfs/dbraw/zinc/09/44/79/166094479.db2.gz RWENYVRYDPMMRO-VIFPVBQESA-N 0 3 154.257 1.182 50 0 ADAAHN C1CC[C@@H]2OCNC[C@@H]2C1 39258458 166094672 /nfs/dbraw/zinc/09/46/72/166094672.db2.gz FUZGOPSYMYKTHO-YUMQZZPRSA-N 0 3 141.214 1.123 50 0 ADAAHN C1CN[C@@H](c2nnc(C3CC3)o2)C1 72233246 166097818 /nfs/dbraw/zinc/09/78/18/166097818.db2.gz MYDPXIOJSDUDBR-SSDOTTSWSA-N 0 3 179.223 1.372 50 0 ADAAHN C1CN[C@H](c2nc(C3CC3)no2)C1 21503085 166097894 /nfs/dbraw/zinc/09/78/94/166097894.db2.gz XXKINXALESACRW-ZETCQYMHSA-N 0 3 179.223 1.372 50 0 ADAAHN C1CN[C@H](c2nnc(C3CC3)o2)C1 72233247 166098637 /nfs/dbraw/zinc/09/86/37/166098637.db2.gz MYDPXIOJSDUDBR-ZETCQYMHSA-N 0 3 179.223 1.372 50 0 ADAAHN C1CN[C@@H](c2nc(C3CC3)no2)C1 21503083 166098704 /nfs/dbraw/zinc/09/87/04/166098704.db2.gz XXKINXALESACRW-SSDOTTSWSA-N 0 3 179.223 1.372 50 0 ADAAHN C=CC(=O)NCCN1CCC(C)CC1 40772468 166156076 /nfs/dbraw/zinc/15/60/76/166156076.db2.gz OBNUSWSAVUKCFD-UHFFFAOYSA-N 0 3 196.294 1.021 50 0 ADAAHN C=CC(=O)OCCN(CC)CC 1666592 166158703 /nfs/dbraw/zinc/15/87/03/166158703.db2.gz QHVBLSNVXDSMEB-UHFFFAOYSA-N 0 3 171.240 1.057 50 0 ADAAHN C=COCCNCc1ccccc1 2584663 166211996 /nfs/dbraw/zinc/21/19/96/166211996.db2.gz AZIHNRDAZYKXRK-UHFFFAOYSA-N 0 3 177.247 1.936 50 0 ADAAHN CC(=O)C1(N)CCCCC1 4344130 166235434 /nfs/dbraw/zinc/23/54/34/166235434.db2.gz RQDNTWYRVSVNSZ-UHFFFAOYSA-N 0 3 141.214 1.237 50 0 in-vitro ADAAHN CC(=O)CCNCc1ccccc1 21987403 166242090 /nfs/dbraw/zinc/24/20/90/166242090.db2.gz JVAYPVAFQYMYKM-UHFFFAOYSA-N 0 3 177.247 1.755 50 0 in-vitro ADAAHN CC(=O)CN1CCC[C@@H](C)C1 19091915 166244411 /nfs/dbraw/zinc/24/44/11/166244411.db2.gz AIGVNAXQRMSJGZ-MRVPVSSYSA-N 0 3 155.241 1.307 50 0 in-vitro ADAAHN CC(=O)CN1CCCC[C@@H]1C 5675875 166244487 /nfs/dbraw/zinc/24/44/87/166244487.db2.gz TVZDMAGYOIZJFB-QMMMGPOBSA-N 0 3 155.241 1.450 50 0 in-vitro ADAAHN CC(=O)CN1CCC[C@H](C)C1 19091920 166244993 /nfs/dbraw/zinc/24/49/93/166244993.db2.gz AIGVNAXQRMSJGZ-QMMMGPOBSA-N 0 3 155.241 1.307 50 0 in-vitro ADAAHN CC(=O)CN1CCCC[C@H]1C 5672481 166245322 /nfs/dbraw/zinc/24/53/22/166245322.db2.gz TVZDMAGYOIZJFB-MRVPVSSYSA-N 0 3 155.241 1.450 50 0 in-vitro ADAAHN CC(=O)CN1CCCCCC1 19092649 166245480 /nfs/dbraw/zinc/24/54/80/166245480.db2.gz WATMULOULXASJC-UHFFFAOYSA-N 0 3 155.241 1.451 50 0 in-vitro ADAAHN CC(=O)N(C)c1cccc(CN)c1 153946 166251336 /nfs/dbraw/zinc/25/13/36/166251336.db2.gz DPMYETDSKOTDPX-UHFFFAOYSA-N 0 3 178.235 1.128 50 0 in-vitro ADAAHN CC(=O)N1CCNCC12CCCCC2 83116862 166262558 /nfs/dbraw/zinc/26/25/58/166262558.db2.gz PEEIBWAJAKHQBD-UHFFFAOYSA-N 0 3 196.294 1.141 50 0 ADAAHN CC(=O)N1c2ccccc2C(=O)C1C 477998 166270103 /nfs/dbraw/zinc/27/01/03/166270103.db2.gz GQZGEZWAAFIGLK-ZETCQYMHSA-N 0 3 189.214 1.624 50 0 ADAAHN CC(=O)N1c2ccccc2C(=O)C1C 100981083 166270111 /nfs/dbraw/zinc/27/01/11/166270111.db2.gz GQZGEZWAAFIGLK-SSDOTTSWSA-N 0 3 189.214 1.624 50 0 ADAAHN CC(=O)O[C@@H](CN)c1ccccc1 44250151 166290213 /nfs/dbraw/zinc/29/02/13/166290213.db2.gz VLXDQDJEENQBCU-JTQLQIEISA-N 0 3 179.219 1.250 50 0 ADAAHN CC(=O)O[C@H](CN)c1ccccc1 78549295 166293183 /nfs/dbraw/zinc/29/31/83/166293183.db2.gz VLXDQDJEENQBCU-SNVBAGLBSA-N 0 3 179.219 1.250 50 0 ADAAHN CC(=O)Oc1ccccc1CN 2524589 166294920 /nfs/dbraw/zinc/29/49/20/166294920.db2.gz COXIADDOLPVBGM-UHFFFAOYSA-N 0 3 165.192 1.071 50 0 ADAAHN CC(=O)Oc1ccccc1CN(C)C 4898791 166294999 /nfs/dbraw/zinc/29/49/99/166294999.db2.gz NRGPJAKSADUUQP-UHFFFAOYSA-N 0 3 193.246 1.674 50 0 ADAAHN CC(=O)[C@@H](CC(C)C)CN(C)C 71257434 166299027 /nfs/dbraw/zinc/29/90/27/166299027.db2.gz QCDJYGZCMGEQNF-JTQLQIEISA-N 0 3 171.284 1.799 50 0 in-vitro ADAAHN CC(=O)[C@@H](C)NC(C)(C)C 328457 166299088 /nfs/dbraw/zinc/29/90/88/166299088.db2.gz JSPAFIBWRAKWRY-ZCFIWIBFSA-N 0 3 143.230 1.352 50 0 ADAAHN CC(=O)[C@H](C)NC(C)(C)C 328454 166305942 /nfs/dbraw/zinc/30/59/42/166305942.db2.gz JSPAFIBWRAKWRY-LURJTMIESA-N 0 3 143.230 1.352 50 0 ADAAHN CC(=O)[C@H](CC(C)C)CN(C)C 71257435 166307291 /nfs/dbraw/zinc/30/72/91/166307291.db2.gz QCDJYGZCMGEQNF-SNVBAGLBSA-N 0 3 171.284 1.799 50 0 in-vitro ADAAHN CC(=O)c1ccc2c(c1)CNC2 58011966 166323845 /nfs/dbraw/zinc/32/38/45/166323845.db2.gz OHAHTIICBWYMFH-UHFFFAOYSA-N 0 3 161.204 1.492 50 0 in-vitro ADAAHN CC(=O)c1ccc(OC2CNC2)cc1 42769715 166323932 /nfs/dbraw/zinc/32/39/32/166323932.db2.gz YVTAVJKTZASBCZ-UHFFFAOYSA-N 0 3 191.230 1.240 50 0 ADAAHN CC(=O)c1ccc2c(c1)CNCCO2 40457320 166323990 /nfs/dbraw/zinc/32/39/90/166323990.db2.gz UGDDZIHTDHFYKY-UHFFFAOYSA-N 0 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168034625 /nfs/dbraw/zinc/03/46/25/168034625.db2.gz IQVNCCSGFPMYOW-QMMMGPOBSA-N 0 3 165.236 1.976 50 0 in-vitro ADAAHN CN[C@@H](C)c1c(C)n[nH]c1C 14807595 168034669 /nfs/dbraw/zinc/03/46/69/168034669.db2.gz VWOMTZAEIFHESG-YFKPBYRVSA-N 0 3 153.229 1.307 50 0 in-vitro ADAAHN CN[C@@H](C)c1ccccn1 14807022 168035071 /nfs/dbraw/zinc/03/50/71/168035071.db2.gz MJXPDBFDHSMVNS-ZETCQYMHSA-N 0 3 136.198 1.362 50 0 in-vitro ADAAHN CN[C@@H](C)c1c(C)nn(C)c1C 14807584 168035673 /nfs/dbraw/zinc/03/56/73/168035673.db2.gz XFCLJDYNDBQSHW-LURJTMIESA-N 0 3 167.256 1.317 50 0 in-vitro ADAAHN CN[C@@H](CO)c1ccc(Cl)cc1 38121257 168035991 /nfs/dbraw/zinc/03/59/91/168035991.db2.gz CGNWAWUYNSXHCV-VIFPVBQESA-N 0 3 185.654 1.593 50 0 ADAAHN CN[C@@H](CO)c1cccc(F)c1 38121203 168036463 /nfs/dbraw/zinc/03/64/63/168036463.db2.gz BJZJXKOFBIKLHY-VIFPVBQESA-N 0 3 169.199 1.079 50 0 in-vitro ADAAHN CN[C@@H](COC)c1ccc(F)cc1 49672375 168036531 /nfs/dbraw/zinc/03/65/31/168036531.db2.gz QLRKJFKCZOWBOM-JTQLQIEISA-N 0 3 183.226 1.733 50 0 ADAAHN CN[C@@H](CN)c1ccccc1Cl 34139759 168036893 /nfs/dbraw/zinc/03/68/93/168036893.db2.gz OMMHSSFZVPGELQ-VIFPVBQESA-N 0 3 184.670 1.559 50 0 ADAAHN CN[C@@H](CO)c1ccccc1C 38121272 168037175 /nfs/dbraw/zinc/03/71/75/168037175.db2.gz HGASBZCHXJKDFH-JTQLQIEISA-N 0 3 165.236 1.248 50 0 ADAAHN CN[C@@H](c1ccccn1)C1CC1 19091477 168038414 /nfs/dbraw/zinc/03/84/14/168038414.db2.gz WRCRSIUKGAUMFD-SNVBAGLBSA-N 0 3 162.236 1.752 50 0 in-vitro ADAAHN CN[C@@H]1CCCc2n[nH]cc21 20439236 168040293 /nfs/dbraw/zinc/04/02/93/168040293.db2.gz ISHKSHBTYCDAOS-SSDOTTSWSA-N 0 3 151.213 1.007 50 0 ADAAHN CN[C@@H]1CCc2ccccc2NC1=O 13628567 168043028 /nfs/dbraw/zinc/04/30/28/168043028.db2.gz XLOCQHQJJYDCRW-SNVBAGLBSA-N 0 3 190.246 1.159 50 0 ADAAHN CN[C@@H]1CCN(c2ccccc2)C1=O 49647787 168043811 /nfs/dbraw/zinc/04/38/11/168043811.db2.gz IGABWECUFIXIIZ-SNVBAGLBSA-N 0 3 190.246 1.011 50 0 in-vitro ADAAHN CN[C@@](C)(CO)c1ccccc1 38121100 168045140 /nfs/dbraw/zinc/04/51/40/168045140.db2.gz LVBLQGUNPHWZJY-JTQLQIEISA-N 0 3 165.236 1.114 50 0 in-vitro ADAAHN CN[C@H](C)C(=O)c1ccc(OC)cc1 3604299 168048770 /nfs/dbraw/zinc/04/87/70/168048770.db2.gz MQUIHBQDYYAEMH-MRVPVSSYSA-N 0 3 193.246 1.486 50 0 in-man ADAAHN CN[C@H](C)C(=O)c1ccccc1 403055 168049523 /nfs/dbraw/zinc/04/95/23/168049523.db2.gz LPLLVINFLBSFRP-MRVPVSSYSA-N 0 3 163.220 1.477 50 0 world ADAAHN CN[C@H](C)C(=O)c1ccc(C)cc1 22062039 168049539 /nfs/dbraw/zinc/04/95/39/168049539.db2.gz YELGFTGWJGBAQU-SECBINFHSA-N 0 3 177.247 1.786 50 0 world ADAAHN CN[C@H](C)c1c(C)nn(C)c1C 14807588 168051365 /nfs/dbraw/zinc/05/13/65/168051365.db2.gz XFCLJDYNDBQSHW-ZCFIWIBFSA-N 0 3 167.256 1.317 50 0 in-vitro ADAAHN CN[C@H](C)c1c(C)n[nH]c1C 14807599 168051395 /nfs/dbraw/zinc/05/13/95/168051395.db2.gz VWOMTZAEIFHESG-RXMQYKEDSA-N 0 3 153.229 1.307 50 0 in-vitro ADAAHN CN[C@H](C)c1ccccn1 14807026 168051433 /nfs/dbraw/zinc/05/14/33/168051433.db2.gz MJXPDBFDHSMVNS-SSDOTTSWSA-N 0 3 136.198 1.362 50 0 in-vitro ADAAHN CN[C@H](C)c1ccccc1OC 19088596 168051491 /nfs/dbraw/zinc/05/14/91/168051491.db2.gz IQVNCCSGFPMYOW-MRVPVSSYSA-N 0 3 165.236 1.976 50 0 in-vitro ADAAHN CN[C@H](C)c1ccc(OC)cc1OC 191213 168052332 /nfs/dbraw/zinc/05/23/32/168052332.db2.gz QOOWQASTOPJHKE-MRVPVSSYSA-N 0 3 195.262 1.984 50 0 in-vitro ADAAHN CN[C@H](C)c1ccco1 4488341 168052356 /nfs/dbraw/zinc/05/23/56/168052356.db2.gz BNBCJNJOLJAPMQ-ZCFIWIBFSA-N 0 3 125.171 1.560 50 0 in-vitro ADAAHN CN[C@H](C)c1ccoc1 8535365 168052967 /nfs/dbraw/zinc/05/29/67/168052967.db2.gz BNKBQZFCTFGJOU-ZCFIWIBFSA-N 0 3 125.171 1.560 50 0 in-vitro ADAAHN CN[C@H](COC)c1ccc(F)cc1 49672376 168053133 /nfs/dbraw/zinc/05/31/33/168053133.db2.gz QLRKJFKCZOWBOM-SNVBAGLBSA-N 0 3 183.226 1.733 50 0 ADAAHN CN[C@H](CO)c1cccc(F)c1 38121204 168053798 /nfs/dbraw/zinc/05/37/98/168053798.db2.gz BJZJXKOFBIKLHY-SECBINFHSA-N 0 3 169.199 1.079 50 0 in-vitro ADAAHN CN[C@H](CO)c1ccccc1C 38121271 168053966 /nfs/dbraw/zinc/05/39/66/168053966.db2.gz HGASBZCHXJKDFH-SNVBAGLBSA-N 0 3 165.236 1.248 50 0 ADAAHN CN[C@H](CN)c1ccccc1Cl 34139760 168054493 /nfs/dbraw/zinc/05/44/93/168054493.db2.gz OMMHSSFZVPGELQ-SECBINFHSA-N 0 3 184.670 1.559 50 0 ADAAHN CN[C@H](CO)c1ccc(Cl)cc1 38121258 168054722 /nfs/dbraw/zinc/05/47/22/168054722.db2.gz CGNWAWUYNSXHCV-SECBINFHSA-N 0 3 185.654 1.593 50 0 ADAAHN CN[C@H](c1ccccn1)C1CC1 19091474 168055759 /nfs/dbraw/zinc/05/57/59/168055759.db2.gz WRCRSIUKGAUMFD-JTQLQIEISA-N 0 3 162.236 1.752 50 0 in-vitro ADAAHN CN[C@H]1CCCc2cccnc21 83823414 168056590 /nfs/dbraw/zinc/05/65/90/168056590.db2.gz ZXTRMHOUGKPHHM-VIFPVBQESA-N 0 3 162.236 1.678 50 0 in-vitro ADAAHN CN[C@H]1CCCc2n[nH]cc21 20439240 168056651 /nfs/dbraw/zinc/05/66/51/168056651.db2.gz ISHKSHBTYCDAOS-ZETCQYMHSA-N 0 3 151.213 1.007 50 0 ADAAHN CN[C@H]1CCN(c2ccccc2)C1=O 49647788 168058941 /nfs/dbraw/zinc/05/89/41/168058941.db2.gz IGABWECUFIXIIZ-JTQLQIEISA-N 0 3 190.246 1.011 50 0 in-vitro ADAAHN CN[C@H]1CCc2ccccc2NC1=O 13628570 168059492 /nfs/dbraw/zinc/05/94/92/168059492.db2.gz XLOCQHQJJYDCRW-JTQLQIEISA-N 0 3 190.246 1.159 50 0 ADAAHN CN[C@H]1c2ccccc2C[C@@H]1OC 44044007 168060827 /nfs/dbraw/zinc/06/08/27/168060827.db2.gz OCSVCXRZWSXELG-QWRGUYRKSA-N 0 3 177.247 1.518 50 0 ADAAHN CN[C@](C)(CO)c1ccccc1 38121099 168060935 /nfs/dbraw/zinc/06/09/35/168060935.db2.gz LVBLQGUNPHWZJY-SNVBAGLBSA-N 0 3 165.236 1.114 50 0 in-vitro ADAAHN CNc1cc(OC)ccn1 104518801 168065201 /nfs/dbraw/zinc/06/52/01/168065201.db2.gz SMTQFLZEYWPDEZ-UHFFFAOYSA-N 0 3 138.170 1.132 50 0 in-vitro ADAAHN CNc1ccc(OCCN(C)C)cc1 31978457 168066812 /nfs/dbraw/zinc/06/68/12/168066812.db2.gz DNRWVLXLPYRQNN-UHFFFAOYSA-N 0 3 194.278 1.669 50 0 ADAAHN CNc1ccc2nc(C)[nH]c2c1 62796870 168067102 /nfs/dbraw/zinc/06/71/02/168067102.db2.gz DYENYAGZGJWUMN-UHFFFAOYSA-N 0 3 161.208 1.913 50 0 in-vitro ADAAHN CNc1ccncc1 332647 168068303 /nfs/dbraw/zinc/06/83/03/168068303.db2.gz LSCYTCMNCWMCQE-UHFFFAOYSA-N 0 3 108.144 1.123 50 0 in-vitro ADAAHN CNc1cccc(NC)n1 38350074 168068582 /nfs/dbraw/zinc/06/85/82/168068582.db2.gz YWLKXMKIKWXYSQ-UHFFFAOYSA-N 0 3 137.186 1.165 50 0 in-vitro ADAAHN CNc1ccccc1CN 13608510 168068890 /nfs/dbraw/zinc/06/88/90/168068890.db2.gz UCXUQHNEOWZPFT-UHFFFAOYSA-N 0 3 136.198 1.187 50 0 ADAAHN CNc1nccc(C)c1N 39051305 168071541 /nfs/dbraw/zinc/07/15/41/168071541.db2.gz RSLMNXRIINTHCF-UHFFFAOYSA-N 0 3 137.186 1.014 50 0 ADAAHN COC(=O)C1CN(C2CCCC2)C1 85210118 168083730 /nfs/dbraw/zinc/08/37/30/168083730.db2.gz YJCDPYTUKIJNNS-UHFFFAOYSA-N 0 3 183.251 1.034 50 0 in-vitro ADAAHN COC(=O)CCCN1CCCCC1 22538762 168085468 /nfs/dbraw/zinc/08/54/68/168085468.db2.gz KJSCSZQWNCEXBT-UHFFFAOYSA-N 0 3 185.267 1.426 50 0 ADAAHN COC(=O)CCNCc1ccccc1 1605967 168087059 /nfs/dbraw/zinc/08/70/59/168087059.db2.gz MVZIUHUSHIYYGP-UHFFFAOYSA-N 0 3 193.246 1.339 50 0 in-vitro ADAAHN COC(=O)CCNCCC(F)(F)F 59313307 168087502 /nfs/dbraw/zinc/08/75/02/168087502.db2.gz OWMUFQWIZWUGKK-UHFFFAOYSA-N 0 3 199.172 1.092 50 0 in-vitro ADAAHN COC(=O)CCNCc1cccs1 19736944 168087914 /nfs/dbraw/zinc/08/79/14/168087914.db2.gz KKUIFUZJHVJQPV-UHFFFAOYSA-N 0 3 199.275 1.401 50 0 ADAAHN COC(=O)C[C@@H](N)c1cccc(C)c1 19784019 168095278 /nfs/dbraw/zinc/09/52/78/168095278.db2.gz CPKZXZUMMYNVHX-SNVBAGLBSA-N 0 3 193.246 1.558 50 0 ADAAHN COC(=O)C[C@@H](N)c1ccccc1F 4298874 168095301 /nfs/dbraw/zinc/09/53/01/168095301.db2.gz SUVMVUFJILWDSU-SECBINFHSA-N 0 3 197.209 1.389 50 0 biogenic,in-vitro ADAAHN COC(=O)C[C@@H](N)c1cccs1 34781297 168095383 /nfs/dbraw/zinc/09/53/83/168095383.db2.gz AJNFOBUKNGRRKH-ZCFIWIBFSA-N 0 3 185.248 1.311 50 0 in-vitro ADAAHN COC(=O)C[C@@H](N)c1cccc(F)c1 4548958 168095702 /nfs/dbraw/zinc/09/57/02/168095702.db2.gz NZGXGJORNZGEJV-SECBINFHSA-N 0 3 197.209 1.389 50 0 ADAAHN COC(=O)C[C@@H](N)c1ccccc1 286961 168095746 /nfs/dbraw/zinc/09/57/46/168095746.db2.gz XKIOBYHZFPTKCZ-SECBINFHSA-N 0 3 179.219 1.250 50 0 in-vitro ADAAHN COC(=O)C[C@@H](N)c1ccccc1C 4298875 168095872 /nfs/dbraw/zinc/09/58/72/168095872.db2.gz OIKMAUPHKQQGOX-SNVBAGLBSA-N 0 3 193.246 1.558 50 0 in-vitro ADAAHN COC(=O)C[C@@H](N)c1ccc(C)cc1 12504930 168095895 /nfs/dbraw/zinc/09/58/95/168095895.db2.gz PNLNOOURNGVKGL-SNVBAGLBSA-N 0 3 193.246 1.558 50 0 in-vitro ADAAHN COC(=O)C[C@@H](N)c1ccc(F)cc1 15440615 168095905 /nfs/dbraw/zinc/09/59/05/168095905.db2.gz BULPFQGZGPHEBO-SECBINFHSA-N 0 3 197.209 1.389 50 0 ADAAHN COC(=O)C[C@H](N)c1ccccc1 286958 168096015 /nfs/dbraw/zinc/09/60/15/168096015.db2.gz XKIOBYHZFPTKCZ-VIFPVBQESA-N 0 3 179.219 1.250 50 0 in-vitro ADAAHN COC(=O)C[C@H](N)c1cccc(C)c1 19784020 168096185 /nfs/dbraw/zinc/09/61/85/168096185.db2.gz CPKZXZUMMYNVHX-JTQLQIEISA-N 0 3 193.246 1.558 50 0 ADAAHN COC(=O)C[C@H](N)c1ccc(C)cc1 12504931 168096641 /nfs/dbraw/zinc/09/66/41/168096641.db2.gz PNLNOOURNGVKGL-JTQLQIEISA-N 0 3 193.246 1.558 50 0 in-vitro ADAAHN COC(=O)C[C@H](N)c1ccccc1C 4298876 168096728 /nfs/dbraw/zinc/09/67/28/168096728.db2.gz OIKMAUPHKQQGOX-JTQLQIEISA-N 0 3 193.246 1.558 50 0 in-vitro ADAAHN COC(=O)C[C@H](N)c1ccccc1F 4298873 168096738 /nfs/dbraw/zinc/09/67/38/168096738.db2.gz SUVMVUFJILWDSU-VIFPVBQESA-N 0 3 197.209 1.389 50 0 biogenic,in-vitro ADAAHN COC(=O)C[C@H](N)c1cccc(F)c1 4548956 168096992 /nfs/dbraw/zinc/09/69/92/168096992.db2.gz NZGXGJORNZGEJV-VIFPVBQESA-N 0 3 197.209 1.389 50 0 ADAAHN COC(=O)C[C@H](N)c1ccc(F)cc1 15440618 168097349 /nfs/dbraw/zinc/09/73/49/168097349.db2.gz BULPFQGZGPHEBO-VIFPVBQESA-N 0 3 197.209 1.389 50 0 ADAAHN COC(=O)C[C@H](N)c1cccs1 34781296 168097441 /nfs/dbraw/zinc/09/74/41/168097441.db2.gz AJNFOBUKNGRRKH-LURJTMIESA-N 0 3 185.248 1.311 50 0 in-vitro ADAAHN COC(=O)[C@@H](C)[C@@H](N)c1ccccc1 44139035 168106085 /nfs/dbraw/zinc/10/60/85/168106085.db2.gz KVMIEZCRDGCHLN-WCBMZHEXSA-N 0 3 193.246 1.496 50 0 in-vitro ADAAHN COC(=O)[C@@H](C)[C@H](N)c1ccccc1 44139033 168106235 /nfs/dbraw/zinc/10/62/35/168106235.db2.gz KVMIEZCRDGCHLN-WPRPVWTQSA-N 0 3 193.246 1.496 50 0 in-vitro ADAAHN COC(=O)[C@@H](CN)c1cccc(C)c1 5815531 168107595 /nfs/dbraw/zinc/10/75/95/168107595.db2.gz HBLWDKGDTYZMAW-JTQLQIEISA-N 0 3 193.246 1.210 50 0 in-vitro ADAAHN COC(=O)[C@@H](CN)c1ccc(C)cc1 57488903 168107630 /nfs/dbraw/zinc/10/76/30/168107630.db2.gz ZQRFCBRDSWEWIW-JTQLQIEISA-N 0 3 193.246 1.210 50 0 in-vitro ADAAHN COC(=O)[C@@H](CN)c1ccc(F)cc1 57490181 168107638 /nfs/dbraw/zinc/10/76/38/168107638.db2.gz WZBDNEMGEJUFCY-VIFPVBQESA-N 0 3 197.209 1.041 50 0 ADAAHN COC(=O)[C@@](C)(CN)c1ccccc1 5377234 168112996 /nfs/dbraw/zinc/11/29/96/168112996.db2.gz YOOMBTZPWPECKZ-NSHDSACASA-N 0 3 193.246 1.076 50 0 in-vitro ADAAHN COC(=O)[C@@H]1Cc2ccccc2[C@@H]1N 38886207 168113756 /nfs/dbraw/zinc/11/37/56/168113756.db2.gz HGHMWCSHDBTEDN-ZJUUUORDSA-N 0 3 191.230 1.032 50 0 ADAAHN COC(=O)[C@H](C)[C@@H](N)c1ccccc1 32302539 168117294 /nfs/dbraw/zinc/11/72/94/168117294.db2.gz KVMIEZCRDGCHLN-PSASIEDQSA-N 0 3 193.246 1.496 50 0 in-vitro ADAAHN COC(=O)[C@H](C)[C@H](N)c1ccccc1 38584378 168118552 /nfs/dbraw/zinc/11/85/52/168118552.db2.gz KVMIEZCRDGCHLN-SCZZXKLOSA-N 0 3 193.246 1.496 50 0 in-vitro ADAAHN COC(=O)[C@H](CN)c1cccc(C)c1 5815530 168119141 /nfs/dbraw/zinc/11/91/41/168119141.db2.gz HBLWDKGDTYZMAW-SNVBAGLBSA-N 0 3 193.246 1.210 50 0 in-vitro ADAAHN COC(=O)[C@H](CN)c1ccc(C)cc1 57488900 168119329 /nfs/dbraw/zinc/11/93/29/168119329.db2.gz ZQRFCBRDSWEWIW-SNVBAGLBSA-N 0 3 193.246 1.210 50 0 in-vitro ADAAHN COC(=O)[C@H](CN)c1ccc(F)cc1 57490182 168119454 /nfs/dbraw/zinc/11/94/54/168119454.db2.gz WZBDNEMGEJUFCY-SECBINFHSA-N 0 3 197.209 1.041 50 0 ADAAHN COC(=O)[C@](C)(CN)c1ccccc1 5370187 168124533 /nfs/dbraw/zinc/12/45/33/168124533.db2.gz YOOMBTZPWPECKZ-LLVKDONJSA-N 0 3 193.246 1.076 50 0 in-vitro ADAAHN COC(=O)c1cc(CN)ccc1Cl 72232818 168129056 /nfs/dbraw/zinc/12/90/56/168129056.db2.gz ABZGTKWVBFNTTQ-UHFFFAOYSA-N 0 3 199.637 1.585 50 0 in-vitro ADAAHN COC(=O)c1cc2c(s1)CCNC2 36220490 168130064 /nfs/dbraw/zinc/13/00/64/168130064.db2.gz OJCNUBLGCOYAOJ-UHFFFAOYSA-N 0 3 197.259 1.180 50 0 ADAAHN COC(=O)c1ccc(CN)c(Cl)c1 32914731 168130173 /nfs/dbraw/zinc/13/01/73/168130173.db2.gz VXLLMVXXEXMLNL-UHFFFAOYSA-N 0 3 199.637 1.585 50 0 in-vitro ADAAHN COC(=O)c1ccc(CN)c(F)c1 95642514 168130271 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1.659 50 0 ADAAHN COc1ccccc1-n1ccnc1N 98213776 168277047 /nfs/dbraw/zinc/27/70/47/168277047.db2.gz JJNIPGDNIIRFIC-UHFFFAOYSA-N 0 3 189.218 1.463 50 0 ADAAHN COc1ccccc1[C@H](N)CCO 2530234 168277529 /nfs/dbraw/zinc/27/75/29/168277529.db2.gz KWPWDLVVJZLPSZ-SECBINFHSA-N 0 3 181.235 1.077 50 0 ADAAHN COc1ccccc1[C@H](C)N 389093 168277610 /nfs/dbraw/zinc/27/76/10/168277610.db2.gz VENQOHAPVLVQKV-ZETCQYMHSA-N 0 3 151.209 1.715 50 0 in-vitro ADAAHN COc1cccnc1[C@@H]1CCCN1 32914764 168277620 /nfs/dbraw/zinc/27/76/20/168277620.db2.gz DLIOSYADUIADBX-QMMMGPOBSA-N 0 3 178.235 1.515 50 0 ADAAHN COc1ccccc1[C@H](CN)OC 43098985 168278020 /nfs/dbraw/zinc/27/80/20/168278020.db2.gz RVZYDOBAABDASN-JTQLQIEISA-N 0 3 181.235 1.341 50 0 ADAAHN COc1cccnc1[C@H]1CCCN1 32914765 168278306 /nfs/dbraw/zinc/27/83/06/168278306.db2.gz DLIOSYADUIADBX-MRVPVSSYSA-N 0 3 178.235 1.515 50 0 ADAAHN COc1cccnc1[C@@H](N)C1CC1 104673342 168278347 /nfs/dbraw/zinc/27/83/47/168278347.db2.gz PGNJWQZHBBYHFC-VIFPVBQESA-N 0 3 178.235 1.500 50 0 ADAAHN COc1ccccc1[C@H](CN)N(C)C 19361939 168278540 /nfs/dbraw/zinc/27/85/40/168278540.db2.gz ZRTQZYSQNJLSRJ-JTQLQIEISA-N 0 3 194.278 1.257 50 0 in-vitro ADAAHN COc1cccnc1[C@H](N)C1CC1 104517899 168278652 /nfs/dbraw/zinc/27/86/52/168278652.db2.gz PGNJWQZHBBYHFC-SECBINFHSA-N 0 3 178.235 1.500 50 0 ADAAHN COc1ccnc([C@@H](C)N)c1 83268299 168279761 /nfs/dbraw/zinc/27/97/61/168279761.db2.gz BSYZGYVTKXXLSZ-ZCFIWIBFSA-N 0 3 152.197 1.110 50 0 ADAAHN COc1ccnc([C@H](C)N)c1 83268298 168279900 /nfs/dbraw/zinc/27/99/00/168279900.db2.gz BSYZGYVTKXXLSZ-LURJTMIESA-N 0 3 152.197 1.110 50 0 ADAAHN COc1c[nH]cc2ccnc1-2 89220875 168280957 /nfs/dbraw/zinc/28/09/57/168280957.db2.gz BOTAQFSSFRYBON-UHFFFAOYSA-N 0 3 148.165 1.572 50 0 ADAAHN COc1cnccc1[C@@H](C)N 96034487 168280998 /nfs/dbraw/zinc/28/09/98/168280998.db2.gz VHYWKJVISYBWPI-ZCFIWIBFSA-N 0 3 152.197 1.110 50 0 in-vitro ADAAHN COc1cncc2c1NCCC2 225520669 168281524 /nfs/dbraw/zinc/28/15/24/168281524.db2.gz IVWODABXNATWHJ-UHFFFAOYSA-N 0 3 164.208 1.448 50 0 ADAAHN COc1cnccc1[C@H](C)N 96034486 168281705 /nfs/dbraw/zinc/28/17/05/168281705.db2.gz VHYWKJVISYBWPI-LURJTMIESA-N 0 3 152.197 1.110 50 0 in-vitro ADAAHN COc1nc(C)cc(C)c1CN 19090873 168282497 /nfs/dbraw/zinc/28/24/97/168282497.db2.gz IYQYCWXGRNTWLA-UHFFFAOYSA-N 0 3 166.224 1.166 50 0 in-vitro ADAAHN COc1cscc1CN 84227902 168283269 /nfs/dbraw/zinc/28/32/69/168283269.db2.gz KBHAXFGOHJFPCS-UHFFFAOYSA-N 0 3 143.211 1.215 50 0 ADAAHN COc1ncc(Cl)cc1CN 95630933 168286201 /nfs/dbraw/zinc/28/62/01/168286201.db2.gz NEFLYASGTJSILV-UHFFFAOYSA-N 0 3 172.615 1.202 50 0 ADAAHN COc1ncc(CN)cc1Cl 51523633 168287038 /nfs/dbraw/zinc/28/70/38/168287038.db2.gz LHRYKZSBGBYNPN-UHFFFAOYSA-N 0 3 172.615 1.202 50 0 ADAAHN COc1ncccc1[C@@H](N)C1CC1 104665340 168288029 /nfs/dbraw/zinc/28/80/29/168288029.db2.gz AIQZCKHGUUXIQD-VIFPVBQESA-N 0 3 178.235 1.500 50 0 ADAAHN COc1ncccc1[C@H](N)C1CC1 104527876 168288814 /nfs/dbraw/zinc/28/88/14/168288814.db2.gz AIQZCKHGUUXIQD-SECBINFHSA-N 0 3 178.235 1.500 50 0 ADAAHN CP(C)C 1846023 168289683 /nfs/dbraw/zinc/28/96/83/168289683.db2.gz YWWDBCBWQNCYNR-UHFFFAOYSA-N 0 3 76.079 1.358 50 0 in-vitro ADAAHN CSCc1nc(CN)cs1 29866003 168305196 /nfs/dbraw/zinc/30/51/96/168305196.db2.gz XYCMJBJXBKYRON-UHFFFAOYSA-N 0 3 174.294 1.465 50 0 ADAAHN CSc1ccc(CNCCO)cc1 2181868 168310612 /nfs/dbraw/zinc/31/06/12/168310612.db2.gz MXNHNDNJEDGUBO-UHFFFAOYSA-N 0 3 197.303 1.490 50 0 ADAAHN CSc1ccc(CN)s1 20580973 168311242 /nfs/dbraw/zinc/31/12/42/168311242.db2.gz CZMJPWUEVCKUBS-UHFFFAOYSA-N 0 3 159.279 1.929 50 0 ADAAHN CSc1ccc([C@@H](N)CO)cc1 12404593 168311576 /nfs/dbraw/zinc/31/15/76/168311576.db2.gz SISQHIHFZXIWAT-VIFPVBQESA-N 0 3 183.276 1.401 50 0 in-vitro ADAAHN CSc1ccnc(C(=N)N)c1 61814730 168312275 /nfs/dbraw/zinc/31/22/75/168312275.db2.gz OCISDTZHOXWUDR-UHFFFAOYSA-N 0 3 167.237 1.088 50 0 in-vitro ADAAHN CSc1ccc([C@H](N)CO)cc1 12404594 168312345 /nfs/dbraw/zinc/31/23/45/168312345.db2.gz SISQHIHFZXIWAT-SECBINFHSA-N 0 3 183.276 1.401 50 0 in-vitro ADAAHN CSc1cccc([C@H](N)CO)c1 72197494 168312371 /nfs/dbraw/zinc/31/23/71/168312371.db2.gz MUFHXIUVJOIJCJ-SECBINFHSA-N 0 3 183.276 1.401 50 0 ADAAHN CSc1nnc([C@@H]2CCCN2)o1 5179190 168318388 /nfs/dbraw/zinc/31/83/88/168318388.db2.gz XIPXGHXRZZSKMB-YFKPBYRVSA-N 0 3 185.252 1.216 50 0 ADAAHN C[C@@H](C(=O)N(C)C)N1CCC[C@@H](C)C1 32751279 168326327 /nfs/dbraw/zinc/32/63/27/168326327.db2.gz XFGMXWZXBFQKLU-ZJUUUORDSA-N 0 3 198.310 1.195 50 0 ADAAHN C[C@@H](C(N)=O)N(C)CC1CCCCC1 61868475 168329870 /nfs/dbraw/zinc/32/98/70/168329870.db2.gz GXOCJACVCNPLGK-VIFPVBQESA-N 0 3 198.310 1.372 50 0 ADAAHN C[C@@H](CC(N)=O)NCc1ccccc1 41205980 168335884 /nfs/dbraw/zinc/33/58/84/168335884.db2.gz VZDFLAPWRQPCBF-VIFPVBQESA-N 0 3 192.262 1.040 50 0 ADAAHN C[C@@H](CO)NCc1ccccc1 4742824 168349922 /nfs/dbraw/zinc/34/99/22/168349922.db2.gz PJXWCRXOPLGFLX-VIFPVBQESA-N 0 3 165.236 1.157 50 0 in-vitro ADAAHN C[C@@H](CO)N1Cc2ccccc2C1 41199856 168350691 /nfs/dbraw/zinc/35/06/91/168350691.db2.gz PAFZOKJWXPORCM-VIFPVBQESA-N 0 3 177.247 1.383 50 0 ADAAHN C[C@@H](CO)NCc1ccccc1Cl 32628239 168350843 /nfs/dbraw/zinc/35/08/43/168350843.db2.gz YEZLLBZQPKTYAA-QMMMGPOBSA-N 0 3 199.681 1.810 50 0 in-vitro ADAAHN C[C@@H](N)C(=O)N(C)C1CCCCC1 35154302 168357350 /nfs/dbraw/zinc/35/73/50/168357350.db2.gz DTLYSUCVUMLCMH-MRVPVSSYSA-N 0 3 184.283 1.125 50 0 ADAAHN C[C@@H](N)C(=O)Nc1ccc(Cl)cc1 4312882 168358978 /nfs/dbraw/zinc/35/89/78/168358978.db2.gz WWTNMZYJTWPQKY-ZCFIWIBFSA-N 0 3 198.653 1.626 50 0 in-vitro ADAAHN C[C@@H](N)C(=O)Nc1ccc(F)cc1 19438906 168359311 /nfs/dbraw/zinc/35/93/11/168359311.db2.gz BPHFFXQGZBVHBW-ZCFIWIBFSA-N 0 3 182.198 1.111 50 0 ADAAHN C[C@@H](N)c1c(F)cccc1F 21950201 168367849 /nfs/dbraw/zinc/36/78/49/168367849.db2.gz PDPHGCQJDUZZGM-RXMQYKEDSA-N 0 3 157.163 1.985 50 0 in-vitro ADAAHN C[C@@H](N)c1c(F)cncc1F 104668575 168368260 /nfs/dbraw/zinc/36/82/60/168368260.db2.gz SNTNAXQGPHXUJO-SCSAIBSYSA-N 0 3 158.151 1.380 50 0 in-vitro ADAAHN C[C@@H](N)c1cccc(F)c1F 39952080 168369471 /nfs/dbraw/zinc/36/94/71/168369471.db2.gz KETZXWRRCDXDFT-RXMQYKEDSA-N 0 3 157.163 1.985 50 0 in-vitro ADAAHN C[C@@H](N)c1ccc(Cl)cn1 74342402 168369791 /nfs/dbraw/zinc/36/97/91/168369791.db2.gz HMFCMANDGJSIMX-RXMQYKEDSA-N 0 3 156.616 1.755 50 0 in-vitro ADAAHN C[C@@H](N)c1ccc(F)cn1 59202790 168369899 /nfs/dbraw/zinc/36/98/99/168369899.db2.gz KNKRMCSSVBSDNL-RXMQYKEDSA-N 0 3 140.161 1.240 50 0 in-vitro ADAAHN C[C@@H](N)c1cccc(Cl)n1 83268943 168370001 /nfs/dbraw/zinc/37/00/01/168370001.db2.gz BKQIIQHHFWJFAI-RXMQYKEDSA-N 0 3 156.616 1.755 50 0 ADAAHN C[C@@H](N)c1cc2n(n1)CCCC2 83269844 168370021 /nfs/dbraw/zinc/37/00/21/168370021.db2.gz QASJNOJDEPRNGF-SSDOTTSWSA-N 0 3 165.240 1.239 50 0 ADAAHN C[C@@H](N)c1ccc(F)cc1F 3423946 168370088 /nfs/dbraw/zinc/37/00/88/168370088.db2.gz VBPKWFKAYDHOQW-RXMQYKEDSA-N 0 3 157.163 1.985 50 0 in-vitro ADAAHN C[C@@H](N)c1cc2cnccc2o1 82850476 168370249 /nfs/dbraw/zinc/37/02/49/168370249.db2.gz GRRYGMAFEKWZSG-ZCFIWIBFSA-N 0 3 162.192 1.848 50 0 ADAAHN C[C@@H]([NH3+])c1ccc([O-])c(F)c1 20551049 168370281 /nfs/dbraw/zinc/37/02/81/168370281.db2.gz VWURQMSCABRCTE-RXMQYKEDSA-N 0 3 155.172 1.551 50 0 ADAAHN C[C@@H](N)c1cc(F)ccc1N(C)C 19872735 168370471 /nfs/dbraw/zinc/37/04/71/168370471.db2.gz AXTDJCWTDXAMFC-SSDOTTSWSA-N 0 3 182.242 1.911 50 0 in-vitro ADAAHN C[C@@H](N)c1ccc(S(C)(=O)=O)cc1 154311 168370759 /nfs/dbraw/zinc/37/07/59/168370759.db2.gz XJAMLZUKCSRXAF-SSDOTTSWSA-N 0 3 199.275 1.110 50 0 in-vitro ADAAHN C[C@@H](N)c1cccc(F)n1 104520705 168370930 /nfs/dbraw/zinc/37/09/30/168370930.db2.gz JMWKMDAXGWSOFO-RXMQYKEDSA-N 0 3 140.161 1.240 50 0 ADAAHN C[C@@H](N)c1cc(F)ccc1F 3705319 168371119 /nfs/dbraw/zinc/37/11/19/168371119.db2.gz BMIRIPDNKQHPQG-RXMQYKEDSA-N 0 3 157.163 1.985 50 0 in-vitro ADAAHN C[C@@H](N)c1ccco1 2545009 168371386 /nfs/dbraw/zinc/37/13/86/168371386.db2.gz JYXGCMLOKDKUAX-RXMQYKEDSA-N 0 3 111.144 1.299 50 0 in-vitro ADAAHN C[C@@H](N)c1ccoc1 36447719 168371686 /nfs/dbraw/zinc/37/16/86/168371686.db2.gz SBVKKZRVKMOURL-RXMQYKEDSA-N 0 3 111.144 1.299 50 0 in-vitro ADAAHN C[C@@H](N)c1nc2c([nH]1)CCCC2 82510218 168371874 /nfs/dbraw/zinc/37/18/74/168371874.db2.gz HOAPQNRSOTVRON-ZCFIWIBFSA-N 0 3 165.240 1.308 50 0 ADAAHN C[C@@H](N)c1cccc2c1OCO2 82851267 168371879 /nfs/dbraw/zinc/37/18/79/168371879.db2.gz JKABBFAHXOOSNQ-ZCFIWIBFSA-N 0 3 165.192 1.435 50 0 ADAAHN C[C@@H](N)c1cscn1 20417911 168372160 /nfs/dbraw/zinc/37/21/60/168372160.db2.gz QNBSQSRLKMIEAH-SCSAIBSYSA-N 0 3 128.200 1.163 50 0 in-vitro ADAAHN C[C@@H](N)c1nc(-c2cccs2)n[nH]1 54700208 168372190 /nfs/dbraw/zinc/37/21/90/168372190.db2.gz AVSNPKFQASEHNB-RXMQYKEDSA-N 0 3 194.263 1.553 50 0 ADAAHN C[C@@H](N)c1nc2c(s1)CCC2 11631709 168372242 /nfs/dbraw/zinc/37/22/42/168372242.db2.gz BUWLQLZMUBHORG-RXMQYKEDSA-N 0 3 168.265 1.652 50 0 in-vitro ADAAHN C[C@@H](N)c1cnc2ccccn12 31918350 168372285 /nfs/dbraw/zinc/37/22/85/168372285.db2.gz XVTYDMPYGMBYBD-SSDOTTSWSA-N 0 3 161.208 1.354 50 0 ADAAHN C[C@@H](N)c1cnc(Cl)cn1 83591546 168372318 /nfs/dbraw/zinc/37/23/18/168372318.db2.gz SXBSRDJNLZZIFB-SCSAIBSYSA-N 0 3 157.604 1.150 50 0 in-vitro ADAAHN C[C@@H](N)c1cn2ccsc2n1 11566939 168372391 /nfs/dbraw/zinc/37/23/91/168372391.db2.gz SQJKYMYHTQVRRZ-RXMQYKEDSA-N 0 3 167.237 1.416 50 0 ADAAHN C[C@@H](N)c1nc2ccccc2[nH]1 65087 168372483 /nfs/dbraw/zinc/37/24/83/168372483.db2.gz NXSULSSADMIWQD-ZCFIWIBFSA-N 0 3 161.208 1.583 50 0 in-vitro ADAAHN C[C@@H](N)c1cn(-c2ccccc2)nn1 75772347 168372703 /nfs/dbraw/zinc/37/27/03/168372703.db2.gz WHLMWNCAOOBOTJ-MRVPVSSYSA-N 0 3 188.234 1.287 50 0 in-vitro ADAAHN C[C@@H](N)c1ccccn1 801641 168372785 /nfs/dbraw/zinc/37/27/85/168372785.db2.gz PDNHLCRMUIGNBV-ZCFIWIBFSA-N 0 3 122.171 1.101 50 0 in-vitro ADAAHN C[C@@H](N)c1ccns1 73657687 168372978 /nfs/dbraw/zinc/37/29/78/168372978.db2.gz YASLCOVGVSMIMR-SCSAIBSYSA-N 0 3 128.200 1.163 50 0 ADAAHN C[C@@H](N)c1cccs1 556235 168373027 /nfs/dbraw/zinc/37/30/27/168373027.db2.gz LYJBVRVJQXVVPI-RXMQYKEDSA-N 0 3 127.212 1.768 50 0 in-vitro ADAAHN C[C@@H](N)c1cn2ccccc2n1 19765374 168373103 /nfs/dbraw/zinc/37/31/03/168373103.db2.gz JFYSCZFFBRGSBA-SSDOTTSWSA-N 0 3 161.208 1.354 50 0 in-vitro ADAAHN C[C@@H](N)c1cncs1 11760635 168373209 /nfs/dbraw/zinc/37/32/09/168373209.db2.gz RLPSARLYTKXVSE-SCSAIBSYSA-N 0 3 128.200 1.163 50 0 in-vitro ADAAHN C[C@@H](N)c1nc(C(F)(F)F)c[nH]1 36872128 168373928 /nfs/dbraw/zinc/37/39/28/168373928.db2.gz NHVNMNALXYHXDM-GSVOUGTGSA-N 0 3 179.145 1.448 50 0 ADAAHN C[C@@H](N)c1nc2ccccc2n1C 19734272 168374034 /nfs/dbraw/zinc/37/40/34/168374034.db2.gz RPQJEKDKGMFLHE-SSDOTTSWSA-N 0 3 175.235 1.593 50 0 ADAAHN C[C@@H](N)c1nccn1-c1ccccc1 82510431 168374176 /nfs/dbraw/zinc/37/41/76/168374176.db2.gz KYPQNTCHYGUBCX-SECBINFHSA-N 0 3 187.246 1.892 50 0 in-vitro ADAAHN C[C@@H](N)c1ncccc1F 44138870 168374774 /nfs/dbraw/zinc/37/47/74/168374774.db2.gz OQOGUSGSVBLLPD-RXMQYKEDSA-N 0 3 140.161 1.240 50 0 in-vitro ADAAHN C[C@@H](N)c1ncc(Cl)cc1F 91692947 168374993 /nfs/dbraw/zinc/37/49/93/168374993.db2.gz MAYQGJSDQBLXHN-SCSAIBSYSA-N 0 3 174.606 1.894 50 0 in-vitro ADAAHN C[C@@H](N)c1ncc(F)cc1Cl 91692939 168375523 /nfs/dbraw/zinc/37/55/23/168375523.db2.gz SDUHKTNKBOJHSU-SCSAIBSYSA-N 0 3 174.606 1.894 50 0 ADAAHN C[C@@H](N)c1ncc(F)cc1F 66054734 168375681 /nfs/dbraw/zinc/37/56/81/168375681.db2.gz YIVYDQMDAGDWBF-SCSAIBSYSA-N 0 3 158.151 1.380 50 0 in-vitro ADAAHN C[C@@H](NC1CC1)c1cccnc1 15042380 168378784 /nfs/dbraw/zinc/37/87/84/168378784.db2.gz XJCXOPUZWYXCES-MRVPVSSYSA-N 0 3 162.236 1.895 50 0 in-vitro ADAAHN C[C@@H](NC1CC1)c1ccccn1 21958420 168379909 /nfs/dbraw/zinc/37/99/09/168379909.db2.gz BPKDBQRPWTWGOA-MRVPVSSYSA-N 0 3 162.236 1.895 50 0 in-vitro ADAAHN C[C@@H](NCCC(N)=O)c1ccccc1 19736893 168380226 /nfs/dbraw/zinc/38/02/26/168380226.db2.gz HZCIUSQVJMZLEZ-SECBINFHSA-N 0 3 192.262 1.213 50 0 ADAAHN C[C@@H](NCCO)c1ccccc1 1667566 168380262 /nfs/dbraw/zinc/38/02/62/168380262.db2.gz GXIWMXAAPLZOBY-SECBINFHSA-N 0 3 165.236 1.330 50 0 in-vitro ADAAHN C[C@@H](NCCCO)c1ccncc1 4245023 168380596 /nfs/dbraw/zinc/38/05/96/168380596.db2.gz FDCRRSIBJZPFKU-SECBINFHSA-N 0 3 180.251 1.115 50 0 ADAAHN C[C@@H](NCCN(C)C)c1ccccn1 21961408 168380607 /nfs/dbraw/zinc/38/06/07/168380607.db2.gz TUUNCPPDLUENHP-SNVBAGLBSA-N 0 3 193.294 1.294 50 0 ADAAHN C[C@@H](NCCCO)c1ccccn1 2396125 168382061 /nfs/dbraw/zinc/38/20/61/168382061.db2.gz VTPSDNLWUCEVFT-SECBINFHSA-N 0 3 180.251 1.115 50 0 in-vitro ADAAHN C[C@@H](NCCN(C)C)c1ccncc1 22147152 168382356 /nfs/dbraw/zinc/38/23/56/168382356.db2.gz NJKLDKVSRPAXMJ-SNVBAGLBSA-N 0 3 193.294 1.294 50 0 ADAAHN C[C@@H](NCCCO)c1cccnc1 1877070 168382412 /nfs/dbraw/zinc/38/24/12/168382412.db2.gz IYOKAVFRPPOWHT-SECBINFHSA-N 0 3 180.251 1.115 50 0 ADAAHN C[C@@H](O)CNCc1ccc(F)cc1 5912730 168395424 /nfs/dbraw/zinc/39/54/24/168395424.db2.gz UXQLVZSHGBGNJX-MRVPVSSYSA-N 0 3 183.226 1.296 50 0 ADAAHN C[C@@H](O)CNCc1ccccc1F 268958 168395796 /nfs/dbraw/zinc/39/57/96/168395796.db2.gz RDXJXBHOADGGBR-MRVPVSSYSA-N 0 3 183.226 1.296 50 0 ADAAHN C[C@@H](O)CNCc1ccc(Cl)cc1 5912729 168396123 /nfs/dbraw/zinc/39/61/23/168396123.db2.gz QVSYPVHTTIDEPQ-MRVPVSSYSA-N 0 3 199.681 1.810 50 0 ADAAHN C[C@@H](O)[C@@H](N)c1ccccc1F 41168224 168397772 /nfs/dbraw/zinc/39/77/72/168397772.db2.gz DWXYPVJJOLRWQJ-HZGVNTEJSA-N 0 3 169.199 1.206 50 0 ADAAHN C[C@@H](O)[C@@H](N)c1ccccc1 2583491 168398143 /nfs/dbraw/zinc/39/81/43/168398143.db2.gz AAEOXZIUGCXWTF-VXNVDRBHSA-N 0 3 151.209 1.067 50 0 in-vitro ADAAHN C[C@@H](O)[C@H](N)c1ccccc1 36949175 168398563 /nfs/dbraw/zinc/39/85/63/168398563.db2.gz AAEOXZIUGCXWTF-APPZFPTMSA-N 0 3 151.209 1.067 50 0 in-vitro ADAAHN C[C@@H](O)[C@H](N)c1ccccc1F 41168221 168399653 /nfs/dbraw/zinc/39/96/53/168399653.db2.gz DWXYPVJJOLRWQJ-MUWHJKNJSA-N 0 3 169.199 1.206 50 0 ADAAHN C[C@@H]1CCC[C@@H](N2CCOCC2)C1 23550028 168425442 /nfs/dbraw/zinc/42/54/42/168425442.db2.gz XYFQRZLHYHHVIQ-GHMZBOCLSA-N 0 3 183.295 1.897 50 0 ADAAHN C[C@@H]1CNC[C@H](c2ccccc2)O1 1656382 168457734 /nfs/dbraw/zinc/45/77/34/168457734.db2.gz OEIVXYYFUJADLC-MWLCHTKSSA-N 0 3 177.247 1.736 50 0 in-vitro ADAAHN C[C@@H]1NCCO[C@H]1c1cccc(F)c1 82898811 168485666 /nfs/dbraw/zinc/48/56/66/168485666.db2.gz VHYVKJAQSJCYCK-GZMMTYOYSA-N 0 3 195.237 1.875 50 0 in-vitro ADAAHN C[C@H](N)C(=O)Nc1ccc(Cl)cc1 4312880 168545999 /nfs/dbraw/zinc/54/59/99/168545999.db2.gz WWTNMZYJTWPQKY-LURJTMIESA-N 0 3 198.653 1.626 50 0 in-vitro ADAAHN C[C@H](N)c1cc(F)ccc1N(C)C 19872737 168555033 /nfs/dbraw/zinc/55/50/33/168555033.db2.gz AXTDJCWTDXAMFC-ZETCQYMHSA-N 0 3 182.242 1.911 50 0 in-vitro ADAAHN C[C@H]([NH3+])c1ccc([O-])c(F)c1 20551051 168556020 /nfs/dbraw/zinc/55/60/20/168556020.db2.gz VWURQMSCABRCTE-YFKPBYRVSA-N 0 3 155.172 1.551 50 0 ADAAHN C[C@H](N)c1ccns1 73657686 168556626 /nfs/dbraw/zinc/55/66/26/168556626.db2.gz YASLCOVGVSMIMR-BYPYZUCNSA-N 0 3 128.200 1.163 50 0 ADAAHN C[C@H]([C@H](O)c1ccccc1)N(C)C 155911 168590178 /nfs/dbraw/zinc/59/01/78/168590178.db2.gz FMCGSUUBYTWNDP-KOLCDFICSA-N 0 3 179.263 1.670 50 0 biogenic,world ADAAHN C[C@H]1CCCCN1CC(=O)NC1CC1 16957857 168598349 /nfs/dbraw/zinc/59/83/49/168598349.db2.gz GJVNOZWJECMCHY-VIFPVBQESA-N 0 3 196.294 1.139 50 0 ADAAHN C[C@H]1CCC[C@H](N2CCOCC2)C1 23550031 168611623 /nfs/dbraw/zinc/61/16/23/168611623.db2.gz XYFQRZLHYHHVIQ-QWRGUYRKSA-N 0 3 183.295 1.897 50 0 ADAAHN C[C@H]1CNC[C@@H](c2ccccc2)O1 1656379 168639517 /nfs/dbraw/zinc/63/95/17/168639517.db2.gz OEIVXYYFUJADLC-ONGXEEELSA-N 0 3 177.247 1.736 50 0 in-vitro ADAAHN C[C@H]1CNC[C@]2(CCOC(C)(C)C2)O1 83472031 168641763 /nfs/dbraw/zinc/64/17/63/168641763.db2.gz IVGBCYBVACEZRK-GXSJLCMTSA-N 0 3 199.294 1.323 50 0 in-vitro ADAAHN C[C@H]1CO[C@@H](c2ccccc2)CN1 32007003 168645087 /nfs/dbraw/zinc/64/50/87/168645087.db2.gz LQHGEOIBMBXJGV-GXSJLCMTSA-N 0 3 177.247 1.736 50 0 in-vitro ADAAHN C[C@H]1Oc2ccccc2C[C@H]1N(C)C 2014913 168674171 /nfs/dbraw/zinc/67/41/71/168674171.db2.gz FDJAKSHVOONYHX-MWLCHTKSSA-N 0 3 191.274 1.940 50 0 in-man ADAAHN Cc1cc(C)n2cc(CN)nc2c1 20417272 168749327 /nfs/dbraw/zinc/74/93/27/168749327.db2.gz SKGZYIOXRGOANX-UHFFFAOYSA-N 0 3 175.235 1.410 50 0 ADAAHN Cc1ccc(NC(=O)C(C)(C)N)cc1 19672522 168824004 /nfs/dbraw/zinc/82/40/04/168824004.db2.gz NERYGZHDKGGLHU-UHFFFAOYSA-N 0 3 192.262 1.671 50 0 ADAAHN Cc1ccc([C@H](N)CO)s1 41677413 168842321 /nfs/dbraw/zinc/84/23/21/168842321.db2.gz BLVLSVVPRJHGQW-ZCFIWIBFSA-N 0 3 157.238 1.049 50 0 ADAAHN Cc1ccc([C@]2(C)CNCCO2)cc1 11803635 168844476 /nfs/dbraw/zinc/84/44/76/168844476.db2.gz NQYMBSUCKZVKFF-LBPRGKRZSA-N 0 3 191.274 1.830 50 0 in-vitro ADAAHN Cc1ccc([C@H]2CNCCO2)s1 37405135 168844614 /nfs/dbraw/zinc/84/46/14/168844614.db2.gz IIMNEHHBSPHEGX-MRVPVSSYSA-N 0 3 183.276 1.717 50 0 ADAAHN Cc1cccc2c(NN)ncnc12 73666397 168878267 /nfs/dbraw/zinc/87/82/67/168878267.db2.gz CSGLAZQRBDGOFO-UHFFFAOYSA-N 0 3 174.207 1.224 50 0 ADAAHN Cc1ccccc1[C@H]1CNCCO1 11802999 168884742 /nfs/dbraw/zinc/88/47/42/168884742.db2.gz JYEGQCCVQLJHSJ-LLVKDONJSA-N 0 3 177.247 1.656 50 0 in-vitro ADAAHN Cc1cccnc1[C@H](C)N 19092609 168886814 /nfs/dbraw/zinc/88/68/14/168886814.db2.gz PWLIYNAODUMYSS-ZETCQYMHSA-N 0 3 136.198 1.410 50 0 in-vitro ADAAHN Cc1ccnc([C@H](C)N)c1 33414660 168890106 /nfs/dbraw/zinc/89/01/06/168890106.db2.gz YYIROKBEKIVBSZ-ZETCQYMHSA-N 0 3 136.198 1.410 50 0 in-vitro ADAAHN Cc1cnc(C(C)(C)N)s1 36761821 168901400 /nfs/dbraw/zinc/90/14/00/168901400.db2.gz BKAARAYQIPOVLF-UHFFFAOYSA-N 0 3 156.254 1.645 50 0 in-vitro ADAAHN Cc1cnc([C@@H](N)C2CC2)s1 45206200 168907747 /nfs/dbraw/zinc/90/77/47/168907747.db2.gz FLZXXKPDILZZGE-ZETCQYMHSA-N 0 3 168.265 1.861 50 0 in-vitro ADAAHN Cc1csc([C@H](N)C2CC2)n1 41059416 168922679 /nfs/dbraw/zinc/92/26/79/168922679.db2.gz PGQDIESBAMNFIY-SSDOTTSWSA-N 0 3 168.265 1.861 50 0 in-vitro ADAAHN Cc1csc([C@@H](C)N)n1 3709132 168922861 /nfs/dbraw/zinc/92/28/61/168922861.db2.gz NSXQYSQZXMGRPJ-RXMQYKEDSA-N 0 3 142.227 1.471 50 0 in-vitro ADAAHN Cc1ncc2ccccn12 12631430 168969466 /nfs/dbraw/zinc/96/94/66/168969466.db2.gz YXYQVTCKDHMPEZ-UHFFFAOYSA-N 0 3 132.166 1.643 50 0 in-vitro ADAAHN Cc1nn(C)c(C)c1CNC1CC1 2559682 168981467 /nfs/dbraw/zinc/98/14/67/168981467.db2.gz GYYTUCAIROQKGJ-UHFFFAOYSA-N 0 3 179.267 1.289 50 0 in-vitro ADAAHN Cc1occc1CN 12370515 169011667 /nfs/dbraw/zinc/01/16/67/169011667.db2.gz JBJAKJOQAZHEJQ-UHFFFAOYSA-N 0 3 111.144 1.047 50 0 in-vitro ADAAHN Cc1sc2nc(CN)cn2c1C 11566911 169014561 /nfs/dbraw/zinc/01/45/61/169014561.db2.gz OQMCRYHMZJYCHO-UHFFFAOYSA-N 0 3 181.264 1.471 50 0 ADAAHN Cc1scc(CN)c1C 19754964 169015646 /nfs/dbraw/zinc/01/56/46/169015646.db2.gz QPWAHRUUSKKOBD-UHFFFAOYSA-N 0 3 141.239 1.824 50 0 in-vitro ADAAHN Cc1sccc1CN 82411274 169015835 /nfs/dbraw/zinc/01/58/35/169015835.db2.gz UVCDLICHQNGTDQ-UHFFFAOYSA-N 0 3 127.212 1.515 50 0 ADAAHN Cc1scnc1[C@@H](C)N 41626801 169016618 /nfs/dbraw/zinc/01/66/18/169016618.db2.gz WOPCSOJXCUJWRX-SCSAIBSYSA-N 0 3 142.227 1.471 50 0 ADAAHN Cc1scnc1[C@H](C)N 41626804 169016669 /nfs/dbraw/zinc/01/66/69/169016669.db2.gz WOPCSOJXCUJWRX-BYPYZUCNSA-N 0 3 142.227 1.471 50 0 ADAAHN Clc1cc(C2=NCCN2)ccn1 38342285 169021184 /nfs/dbraw/zinc/02/11/84/169021184.db2.gz DFGYJWVECSFNLI-UHFFFAOYSA-N 0 3 181.626 1.085 50 0 in-vitro ADAAHN Clc1cc2c(cn1)CNC2 67176163 169021454 /nfs/dbraw/zinc/02/14/54/169021454.db2.gz ZYALTSUCGPAPGG-UHFFFAOYSA-N 0 3 154.600 1.338 50 0 ADAAHN Clc1ccc2c(c1)CNCCN2 12649247 169022685 /nfs/dbraw/zinc/02/26/85/169022685.db2.gz UZKODBURRKASTJ-UHFFFAOYSA-N 0 3 182.654 1.855 50 0 in-vitro ADAAHN Clc1ccc([C@@H]2CNCCN2)cc1 32499138 169022939 /nfs/dbraw/zinc/02/29/39/169022939.db2.gz OTOVNNDSINVUBR-JTQLQIEISA-N 0 3 196.681 1.574 50 0 in-vitro ADAAHN Clc1ccc(OC2CNC2)cc1 38580691 169023004 /nfs/dbraw/zinc/02/30/04/169023004.db2.gz LQKDDYJEXTWRLZ-UHFFFAOYSA-N 0 3 183.638 1.691 50 0 ADAAHN Clc1ccc(COC2CNC2)cc1 34927277 169023061 /nfs/dbraw/zinc/02/30/61/169023061.db2.gz JZNJIWGJZHPTBV-UHFFFAOYSA-N 0 3 197.665 1.828 50 0 in-vitro ADAAHN Clc1ccc2c(c1)CNCC2 16082963 169023085 /nfs/dbraw/zinc/02/30/85/169023085.db2.gz BLRKQLICTKRDDZ-UHFFFAOYSA-N 0 3 167.639 1.986 50 0 in-vitro ADAAHN Clc1ccc([C@H]2CNCCN2)cc1 32499139 169023360 /nfs/dbraw/zinc/02/33/60/169023360.db2.gz OTOVNNDSINVUBR-SNVBAGLBSA-N 0 3 196.681 1.574 50 0 in-vitro ADAAHN Clc1ccc2c(n1)CCNC2 30678348 169023374 /nfs/dbraw/zinc/02/33/74/169023374.db2.gz CQDMQOQCJRLUQN-UHFFFAOYSA-N 0 3 168.627 1.381 50 0 in-vitro ADAAHN Clc1ccc2c(c1)CCNC2 27557851 169023448 /nfs/dbraw/zinc/02/34/48/169023448.db2.gz NSURINBXOVVUNR-UHFFFAOYSA-N 0 3 167.639 1.986 50 0 in-vitro ADAAHN Clc1ccc2c(c1)CNCCO2 19093479 169023750 /nfs/dbraw/zinc/02/37/50/169023750.db2.gz VYHQHLWCSBUSBT-UHFFFAOYSA-N 0 3 183.638 1.822 50 0 in-vitro ADAAHN Clc1ccc2c(c1)NCCNC2 12649243 169023924 /nfs/dbraw/zinc/02/39/24/169023924.db2.gz PDJZJYRZZSOTMF-UHFFFAOYSA-N 0 3 182.654 1.855 50 0 in-vitro ADAAHN Clc1ccc2c(c1)CNC2 34368320 169024029 /nfs/dbraw/zinc/02/40/29/169024029.db2.gz KDKRSWXFLFTSII-UHFFFAOYSA-N 0 3 153.612 1.943 50 0 in-vitro ADAAHN Clc1cccc2c1CNCC2 27556078 169024331 /nfs/dbraw/zinc/02/43/31/169024331.db2.gz HQSAGIBNZOOQQL-UHFFFAOYSA-N 0 3 167.639 1.986 50 0 in-vitro ADAAHN Clc1cccc2c1NCCNC2 12649186 169024344 /nfs/dbraw/zinc/02/43/44/169024344.db2.gz LHFVXYGUIKBUII-UHFFFAOYSA-N 0 3 182.654 1.855 50 0 in-vitro ADAAHN Clc1ccccc1OC1CNC1 38580766 169024763 /nfs/dbraw/zinc/02/47/63/169024763.db2.gz UMBZIGKRABBMFL-UHFFFAOYSA-N 0 3 183.638 1.691 50 0 in-vitro ADAAHN Clc1cccc(COC2CNC2)c1 42769791 169024971 /nfs/dbraw/zinc/02/49/71/169024971.db2.gz WMCSSBJCMAORJD-UHFFFAOYSA-N 0 3 197.665 1.828 50 0 ADAAHN Clc1cccc([C@@H]2CNCCN2)c1 38531752 169025054 /nfs/dbraw/zinc/02/50/54/169025054.db2.gz XRVXSYWJPAAOBC-JTQLQIEISA-N 0 3 196.681 1.574 50 0 ADAAHN Clc1ccccc1[C@@H]1CNCCN1 38541314 169025094 /nfs/dbraw/zinc/02/50/94/169025094.db2.gz JBRNEAZTLHDKBX-JTQLQIEISA-N 0 3 196.681 1.574 50 0 in-vitro ADAAHN Clc1cccc(OC2CNC2)c1 38580693 169025187 /nfs/dbraw/zinc/02/51/87/169025187.db2.gz NVLTWTXWRIFYFW-UHFFFAOYSA-N 0 3 183.638 1.691 50 0 in-vitro ADAAHN Clc1ccccc1COC1CNC1 42769775 169025272 /nfs/dbraw/zinc/02/52/72/169025272.db2.gz SRDXACGSHRDVFC-UHFFFAOYSA-N 0 3 197.665 1.828 50 0 ADAAHN Clc1cccc2c1CCNC2 16082958 169025502 /nfs/dbraw/zinc/02/55/02/169025502.db2.gz OHOZWCJUZQXMAW-UHFFFAOYSA-N 0 3 167.639 1.986 50 0 in-vitro ADAAHN Clc1ccccc1[C@H]1CNCCN1 38541317 169025514 /nfs/dbraw/zinc/02/55/14/169025514.db2.gz JBRNEAZTLHDKBX-SNVBAGLBSA-N 0 3 196.681 1.574 50 0 in-vitro ADAAHN Clc1cccc2c1CNC2 33358769 169025520 /nfs/dbraw/zinc/02/55/20/169025520.db2.gz XYHJVLXLZOTUKL-UHFFFAOYSA-N 0 3 153.612 1.943 50 0 in-vitro ADAAHN Clc1ccccc1C1=NCCN1 5514878 169025719 /nfs/dbraw/zinc/02/57/19/169025719.db2.gz WNGMGKLQVLMSIV-UHFFFAOYSA-N 0 3 180.638 1.690 50 0 ADAAHN Clc1cccc([C@H]2CNCCN2)c1 38531753 169025826 /nfs/dbraw/zinc/02/58/26/169025826.db2.gz XRVXSYWJPAAOBC-SNVBAGLBSA-N 0 3 196.681 1.574 50 0 ADAAHN Clc1nccc2c1CCNC2 35270009 169028145 /nfs/dbraw/zinc/02/81/45/169028145.db2.gz MCZZBLVEWFMCAM-UHFFFAOYSA-N 0 3 168.627 1.381 50 0 ADAAHN Cn1c(-c2ccc(F)cc2)cnc1N 873786 169029815 /nfs/dbraw/zinc/02/98/15/169029815.db2.gz KLQPCXMAZXYSBR-UHFFFAOYSA-N 0 3 191.209 1.808 50 0 ADAAHN Cn1c(-c2ccccc2)cnc1N 873772 169030134 /nfs/dbraw/zinc/03/01/34/169030134.db2.gz JCXDQWPBUIEPRY-UHFFFAOYSA-N 0 3 173.219 1.669 50 0 in-vitro ADAAHN Cn1c(C(C)(C)N)nc2ccccc21 40911226 169030988 /nfs/dbraw/zinc/03/09/88/169030988.db2.gz YJRRYTPRHQODJG-UHFFFAOYSA-N 0 3 189.262 1.767 50 0 ADAAHN Cn1c(CN)ccc1C(F)(F)F 82870110 169032437 /nfs/dbraw/zinc/03/24/37/169032437.db2.gz DFBVESIFFMGLDJ-UHFFFAOYSA-N 0 3 178.157 1.503 50 0 ADAAHN Cn1c(N)nc2ccc(F)cc21 52122753 169032617 /nfs/dbraw/zinc/03/26/17/169032617.db2.gz NVRHVHDCZDMSQE-UHFFFAOYSA-N 0 3 165.171 1.295 50 0 in-vitro ADAAHN Cn1c(CN)cc2ccccc21 9239718 169032999 /nfs/dbraw/zinc/03/29/99/169032999.db2.gz BJLPAXGOFMVSJE-UHFFFAOYSA-N 0 3 160.220 1.637 50 0 in-vitro ADAAHN Cn1c(CN)cc(Cl)c1Cl 75772083 169033111 /nfs/dbraw/zinc/03/31/11/169033111.db2.gz IUPUOLMCPVTDQN-UHFFFAOYSA-N 0 3 179.050 1.791 50 0 in-vitro ADAAHN Cn1cc(-c2ccccc2)nc1N 12355427 169034650 /nfs/dbraw/zinc/03/46/50/169034650.db2.gz VOQDJTMWXHBYJN-UHFFFAOYSA-N 0 3 173.219 1.669 50 0 ADAAHN Cn1cc(Br)cc1CN 72266505 169036714 /nfs/dbraw/zinc/03/67/14/169036714.db2.gz QILWHSFHANZQBT-UHFFFAOYSA-N 0 3 189.056 1.246 50 0 ADAAHN Cn1cc(Cl)cc1CN 74941734 169039691 /nfs/dbraw/zinc/03/96/91/169039691.db2.gz XTDSIYYVKDIAGN-UHFFFAOYSA-N 0 3 144.605 1.137 50 0 in-vitro ADAAHN Cn1cc([C@H](N)C(C)(C)C)cn1 34957689 169041595 /nfs/dbraw/zinc/04/15/95/169041595.db2.gz GUMLATDFZDNUEG-QMMMGPOBSA-N 0 3 167.256 1.466 50 0 in-vitro ADAAHN Cn1cc([C@@H](N)C(C)(C)C)cn1 34957688 169041703 /nfs/dbraw/zinc/04/17/03/169041703.db2.gz GUMLATDFZDNUEG-MRVPVSSYSA-N 0 3 167.256 1.466 50 0 in-vitro ADAAHN Cn1cc([C@@H]2CCCCN2)cn1 62772410 169041779 /nfs/dbraw/zinc/04/17/79/169041779.db2.gz FPOOUDDCZCGJML-VIFPVBQESA-N 0 3 165.240 1.235 50 0 in-vitro ADAAHN Cn1cc([C@H](N)c2ccccc2)cn1 34957654 169042081 /nfs/dbraw/zinc/04/20/81/169042081.db2.gz NYHWTLWTRNKUJD-LLVKDONJSA-N 0 3 187.246 1.468 50 0 in-vitro ADAAHN Cn1cc([C@@H](N)c2ccccc2)cn1 34957655 169042477 /nfs/dbraw/zinc/04/24/77/169042477.db2.gz NYHWTLWTRNKUJD-NSHDSACASA-N 0 3 187.246 1.468 50 0 in-vitro ADAAHN Cn1cc([C@H]2CCCCN2)cn1 62772411 169043191 /nfs/dbraw/zinc/04/31/91/169043191.db2.gz FPOOUDDCZCGJML-SECBINFHSA-N 0 3 165.240 1.235 50 0 in-vitro ADAAHN Cn1ccc2c(N)ccnc21 88189514 169046852 /nfs/dbraw/zinc/04/68/52/169046852.db2.gz GJQJXFAYVWLRFM-UHFFFAOYSA-N 0 3 147.181 1.156 50 0 in-vitro ADAAHN Cn1ccc([C@@H]2CCCCN2)n1 49584858 169046869 /nfs/dbraw/zinc/04/68/69/169046869.db2.gz IWNZDKGBBPAKHP-QMMMGPOBSA-N 0 3 165.240 1.235 50 0 ADAAHN Cn1ccc([C@H]2CCCCN2)n1 49584860 169047147 /nfs/dbraw/zinc/04/71/47/169047147.db2.gz IWNZDKGBBPAKHP-MRVPVSSYSA-N 0 3 165.240 1.235 50 0 ADAAHN Cn1ccc2cnccc21 26058761 169048299 /nfs/dbraw/zinc/04/82/99/169048299.db2.gz WIZGGYPJNCGAKV-UHFFFAOYSA-N 0 3 132.166 1.573 50 0 ADAAHN Cn1cccc1CNC[C@H]1CCCO1 360269 169048978 /nfs/dbraw/zinc/04/89/78/169048978.db2.gz GZQMGHPPFDQVOY-LLVKDONJSA-N 0 3 194.278 1.294 50 0 ADAAHN Cn1cccc1CNC[C@@H]1CCCO1 360271 169048984 /nfs/dbraw/zinc/04/89/84/169048984.db2.gz GZQMGHPPFDQVOY-NSHDSACASA-N 0 3 194.278 1.294 50 0 ADAAHN Cn1cccc1CNC1CC1 12351911 169049084 /nfs/dbraw/zinc/04/90/84/169049084.db2.gz IGTVNSXIKUIBOJ-UHFFFAOYSA-N 0 3 150.225 1.277 50 0 ADAAHN Cn1ccnc1[C@H]1NCC1(C)C 238855681 169054107 /nfs/dbraw/zinc/05/41/07/169054107.db2.gz SQDVFSUKXAUQSO-SSDOTTSWSA-N 0 3 165.240 1.091 50 0 ADAAHN Cn1ccnc1[C@@H]1NCC1(C)C 238855682 169054356 /nfs/dbraw/zinc/05/43/56/169054356.db2.gz SQDVFSUKXAUQSO-ZETCQYMHSA-N 0 3 165.240 1.091 50 0 ADAAHN Cn1cncc1[C@@H]1CCCCN1 82851765 169057685 /nfs/dbraw/zinc/05/76/85/169057685.db2.gz ADTPDEYYFOVJIM-QMMMGPOBSA-N 0 3 165.240 1.235 50 0 in-vitro ADAAHN Cn1cncc1[C@H]1CCCCN1 82851766 169058718 /nfs/dbraw/zinc/05/87/18/169058718.db2.gz ADTPDEYYFOVJIM-MRVPVSSYSA-N 0 3 165.240 1.235 50 0 in-vitro ADAAHN Cn1nc(-c2ccco2)cc1CN 72226273 169059867 /nfs/dbraw/zinc/05/98/67/169059867.db2.gz FTWARMYYRVTKOJ-UHFFFAOYSA-N 0 3 177.207 1.139 50 0 ADAAHN Cn1nc(-c2cccs2)cc1CN 12370343 169060103 /nfs/dbraw/zinc/06/01/03/169060103.db2.gz RFQXEUUHJMAUDI-UHFFFAOYSA-N 0 3 193.275 1.607 50 0 ADAAHN Cn1nc(-c2ccccc2)cc1CN 9280250 169060140 /nfs/dbraw/zinc/06/01/40/169060140.db2.gz XAVNJYHSYZUYFI-UHFFFAOYSA-N 0 3 187.246 1.546 50 0 in-vitro ADAAHN Cn1nc(C(C)(C)N)c2ccccc21 82881815 169061046 /nfs/dbraw/zinc/06/10/46/169061046.db2.gz DDPYIBKNGOPFTR-UHFFFAOYSA-N 0 3 189.262 1.767 50 0 ADAAHN Cn1nc(CN)c2c(Cl)cccc21 19092974 169061923 /nfs/dbraw/zinc/06/19/23/169061923.db2.gz UGHJGGLJSVXACJ-UHFFFAOYSA-N 0 3 195.653 1.685 50 0 in-vitro ADAAHN Cn1nc(CN)cc1-c1ccco1 20270475 169062091 /nfs/dbraw/zinc/06/20/91/169062091.db2.gz KSJFYANVAAIXER-UHFFFAOYSA-N 0 3 177.207 1.139 50 0 ADAAHN Cn1nc(CN)c2ccccc21 5177580 169062274 /nfs/dbraw/zinc/06/22/74/169062274.db2.gz SNWIPUWAHWNMKG-UHFFFAOYSA-N 0 3 161.208 1.032 50 0 in-vitro ADAAHN Cn1nccc1[C@H]1CCCCN1 67424459 169067066 /nfs/dbraw/zinc/06/70/66/169067066.db2.gz PDHQNRUUIJHWGJ-MRVPVSSYSA-N 0 3 165.240 1.235 50 0 in-vitro ADAAHN Cn1nccc1[C@@H](N)c1ccccc1 4985888 169067307 /nfs/dbraw/zinc/06/73/07/169067307.db2.gz VKNRMXMAIWNLNK-NSHDSACASA-N 0 3 187.246 1.468 50 0 ADAAHN Cn1nccc1[C@@H]1CCCCN1 67424457 169067341 /nfs/dbraw/zinc/06/73/41/169067341.db2.gz PDHQNRUUIJHWGJ-QMMMGPOBSA-N 0 3 165.240 1.235 50 0 in-vitro ADAAHN Cn1nccc1[C@H](N)c1ccccc1 4985886 169067932 /nfs/dbraw/zinc/06/79/32/169067932.db2.gz VKNRMXMAIWNLNK-LLVKDONJSA-N 0 3 187.246 1.468 50 0 ADAAHN FC(F)(F)C1=CC=NCCN1 2578139 169070922 /nfs/dbraw/zinc/07/09/22/169070922.db2.gz DQLAMAHCMYJIBW-UHFFFAOYSA-N 0 3 164.130 1.107 50 0 ADAAHN FC(F)(F)[C@@H]1[C@H]2CCCN[C@H]21 39947700 169072503 /nfs/dbraw/zinc/07/25/03/169072503.db2.gz CEPLETWJBJZUIU-HSUXUTPPSA-N 0 3 165.158 1.547 50 0 in-vitro ADAAHN FC(F)(F)c1n[nH]c2c1CCNC2 95670833 169072681 /nfs/dbraw/zinc/07/26/81/169072681.db2.gz HAFWGKFNWMBKHL-ZCFIWIBFSA-N 0 3 191.156 1.631 50 0 ADAAHN FC(F)(F)c1n[nH]c2c1CCNC2 87611296 169072726 /nfs/dbraw/zinc/07/27/26/169072726.db2.gz HAFWGKFNWMBKHL-LURJTMIESA-N 0 3 191.156 1.631 50 0 ADAAHN FC(F)(F)[C@@H]1[C@@H]2CCCN[C@@H]21 83295799 169072927 /nfs/dbraw/zinc/07/29/27/169072927.db2.gz CEPLETWJBJZUIU-JKUQZMGJSA-N 0 3 165.158 1.547 50 0 in-vitro ADAAHN FC(F)(F)c1cc2c(cn1)CNC2 75562918 169073038 /nfs/dbraw/zinc/07/30/38/169073038.db2.gz GBWPAHRRBFWCLD-UHFFFAOYSA-N 0 3 188.152 1.704 50 0 ADAAHN FC(F)Oc1cccc2c1CCNC2 52095214 169073953 /nfs/dbraw/zinc/07/39/53/169073953.db2.gz LXIIDDMPFGDQIK-UHFFFAOYSA-N 0 3 199.200 1.934 50 0 ADAAHN FC(F)[C@H]1CCCN1 95774701 169074185 /nfs/dbraw/zinc/07/41/85/169074185.db2.gz BRJUDDAYKBMPMV-SCSAIBSYSA-N 0 3 121.130 1.004 50 0 in-vitro ADAAHN FC(F)[C@@H]1CCCN1 57218849 169074602 /nfs/dbraw/zinc/07/46/02/169074602.db2.gz BRJUDDAYKBMPMV-BYPYZUCNSA-N 0 3 121.130 1.004 50 0 in-vitro ADAAHN FC(F)c1n[nH]cc1CNC1CC1 85654864 169074669 /nfs/dbraw/zinc/07/46/69/169074669.db2.gz QXBDSUCBPDHSTM-UHFFFAOYSA-N 0 3 187.193 1.599 50 0 ADAAHN FC(F)Oc1ccc2c(c1)CNCC2 38342378 169074735 /nfs/dbraw/zinc/07/47/35/169074735.db2.gz CWOOHDQSXLJQCH-UHFFFAOYSA-N 0 3 199.200 1.934 50 0 in-vitro ADAAHN FC[C@@H]1CCCCN1 47845075 169077528 /nfs/dbraw/zinc/07/75/28/169077528.db2.gz VMMNQROZBNSKSB-LURJTMIESA-N 0 3 117.167 1.098 50 0 ADAAHN FC[C@H]1CCCCN1 47845077 169079326 /nfs/dbraw/zinc/07/93/26/169079326.db2.gz VMMNQROZBNSKSB-ZCFIWIBFSA-N 0 3 117.167 1.098 50 0 ADAAHN F[C@H]1CNCCCC1(F)F 110916047 169080874 /nfs/dbraw/zinc/08/08/74/169080874.db2.gz IPYUDJFAFOFBEH-YFKPBYRVSA-N 0 3 153.147 1.343 50 0 ADAAHN Fc1cc(F)cc([C@H]2CNCCN2)c1 38541283 169081238 /nfs/dbraw/zinc/08/12/38/169081238.db2.gz DCDPZMVOVFAINN-SNVBAGLBSA-N 0 3 198.216 1.199 50 0 ADAAHN Fc1cc2c(cc1F)CNCC2 36155050 169081496 /nfs/dbraw/zinc/08/14/96/169081496.db2.gz YJAKFAUAMXMLPT-UHFFFAOYSA-N 0 3 169.174 1.611 50 0 ADAAHN Fc1cc(F)cc(COC2CNC2)c1 42770122 169081525 /nfs/dbraw/zinc/08/15/25/169081525.db2.gz QUVYSHPQIQXGDB-UHFFFAOYSA-N 0 3 199.200 1.453 50 0 ADAAHN Fc1cc(F)cc(OC2CNC2)c1 54933128 169082170 /nfs/dbraw/zinc/08/21/70/169082170.db2.gz VXXACJCOSVCADM-UHFFFAOYSA-N 0 3 185.173 1.315 50 0 ADAAHN Fc1cc(F)cc([C@@H]2CNCCN2)c1 96305482 169082232 /nfs/dbraw/zinc/08/22/32/169082232.db2.gz DCDPZMVOVFAINN-JTQLQIEISA-N 0 3 198.216 1.199 50 0 ADAAHN Fc1ccc(OC2CNC2)c(F)c1 38580866 169083203 /nfs/dbraw/zinc/08/32/03/169083203.db2.gz UTNJOKZHZHVICP-UHFFFAOYSA-N 0 3 185.173 1.315 50 0 in-vitro ADAAHN Fc1ccc(F)c([C@@H]2CNCCN2)c1 71507683 169083343 /nfs/dbraw/zinc/08/33/43/169083343.db2.gz QFQMVULSEXHYNU-JTQLQIEISA-N 0 3 198.216 1.199 50 0 ADAAHN Fc1ccc(OC2CNC2)cc1F 38580696 169083380 /nfs/dbraw/zinc/08/33/80/169083380.db2.gz APPWDWVMENBZFH-UHFFFAOYSA-N 0 3 185.173 1.315 50 0 in-vitro ADAAHN Fc1ccc(F)c([C@H]2CNCCN2)c1 71507684 169083437 /nfs/dbraw/zinc/08/34/37/169083437.db2.gz QFQMVULSEXHYNU-SNVBAGLBSA-N 0 3 198.216 1.199 50 0 ADAAHN Fc1ccc(COC2CNC2)cc1 42769799 169083465 /nfs/dbraw/zinc/08/34/65/169083465.db2.gz CXKUYRJNAIFRAY-UHFFFAOYSA-N 0 3 181.210 1.314 50 0 in-vitro ADAAHN Fc1ccc(F)c2c1CCNC2 23508915 169083500 /nfs/dbraw/zinc/08/35/00/169083500.db2.gz CGEPWFZXDISRSY-UHFFFAOYSA-N 0 3 169.174 1.611 50 0 in-vitro ADAAHN Fc1ccc(OC2CNC2)cc1 2548666 169083521 /nfs/dbraw/zinc/08/35/21/169083521.db2.gz ZDIPYYPSOHMOMO-UHFFFAOYSA-N 0 3 167.183 1.176 50 0 in-vitro ADAAHN Fc1ccc(COC2CNC2)c(F)c1 42770110 169083743 /nfs/dbraw/zinc/08/37/43/169083743.db2.gz HQCJJTCMQROBSH-UHFFFAOYSA-N 0 3 199.200 1.453 50 0 ADAAHN Fc1ccc([C@@H]2CNCCN2)cc1F 38541286 169083948 /nfs/dbraw/zinc/08/39/48/169083948.db2.gz FFUWDWPFULAFLD-JTQLQIEISA-N 0 3 198.216 1.199 50 0 ADAAHN Fc1ccc2c(c1F)CCNC2 82522949 169083961 /nfs/dbraw/zinc/08/39/61/169083961.db2.gz LSKHHGQHKLKTRX-UHFFFAOYSA-N 0 3 169.174 1.611 50 0 ADAAHN Fc1ccc2c(c1)CNCCO2 49453804 169084008 /nfs/dbraw/zinc/08/40/08/169084008.db2.gz MBGJLGVSYZIMCV-UHFFFAOYSA-N 0 3 167.183 1.308 50 0 in-vitro ADAAHN Fc1ccc2c(c1)CNCC21CC1 91368589 169084038 /nfs/dbraw/zinc/08/40/38/169084038.db2.gz UJGQFOUHYJKAJX-UHFFFAOYSA-N 0 3 177.222 1.961 50 0 ADAAHN Fc1ccc([C@H]2CNCCN2)cc1F 38541289 169084092 /nfs/dbraw/zinc/08/40/92/169084092.db2.gz FFUWDWPFULAFLD-SNVBAGLBSA-N 0 3 198.216 1.199 50 0 ADAAHN Fc1ccc([C@H]2CNCCN2)c(F)c1 71507686 169084406 /nfs/dbraw/zinc/08/44/06/169084406.db2.gz ARFSPDSLFPKSOM-SNVBAGLBSA-N 0 3 198.216 1.199 50 0 ADAAHN Fc1ccc2c(c1)CNCCN2 12649849 169084455 /nfs/dbraw/zinc/08/44/55/169084455.db2.gz NNXGSKKLUSOLHT-UHFFFAOYSA-N 0 3 166.199 1.341 50 0 in-vitro ADAAHN Fc1ccc2c(c1F)CNCC2 70622182 169084741 /nfs/dbraw/zinc/08/47/41/169084741.db2.gz QSYDIASDHZASJN-UHFFFAOYSA-N 0 3 169.174 1.611 50 0 in-vitro ADAAHN Fc1ccc([C@@H]2CNCCO2)cc1 2513060 169084784 /nfs/dbraw/zinc/08/47/84/169084784.db2.gz MPFUBIGEMDOEIW-JTQLQIEISA-N 0 3 181.210 1.487 50 0 in-vitro ADAAHN Fc1ccc([C@@H]2CNCCN2)c(F)c1 71507685 169084797 /nfs/dbraw/zinc/08/47/97/169084797.db2.gz ARFSPDSLFPKSOM-JTQLQIEISA-N 0 3 198.216 1.199 50 0 ADAAHN Fc1ccc([C@H]2CNCCN2)cc1 32499137 169084813 /nfs/dbraw/zinc/08/48/13/169084813.db2.gz NZAKSEMIIIZYEM-SNVBAGLBSA-N 0 3 180.226 1.060 50 0 ADAAHN Fc1ccc2c(c1)CCNC2 34726816 169084817 /nfs/dbraw/zinc/08/48/17/169084817.db2.gz IGFFEMNFESMQQW-UHFFFAOYSA-N 0 3 151.184 1.471 50 0 in-vitro ADAAHN Fc1ccc2c(c1)CNC2 2559488 169084868 /nfs/dbraw/zinc/08/48/68/169084868.db2.gz UYIALDLZAMTNLK-UHFFFAOYSA-N 0 3 137.157 1.429 50 0 in-vitro ADAAHN Fc1ccc2c(c1)C1(CC1)CNC2 91368502 169084940 /nfs/dbraw/zinc/08/49/40/169084940.db2.gz MPTFYFLUXVSUHV-UHFFFAOYSA-N 0 3 177.222 1.961 50 0 ADAAHN Fc1ccc([C@H]2CNCCO2)cc1 11803011 169084988 /nfs/dbraw/zinc/08/49/88/169084988.db2.gz MPFUBIGEMDOEIW-SNVBAGLBSA-N 0 3 181.210 1.487 50 0 in-vitro ADAAHN Fc1ccc([C@@H]2CNCCN2)cc1 32499136 169085036 /nfs/dbraw/zinc/08/50/36/169085036.db2.gz NZAKSEMIIIZYEM-JTQLQIEISA-N 0 3 180.226 1.060 50 0 ADAAHN Fc1ccc2c(c1)NCCNC2 12649846 169085119 /nfs/dbraw/zinc/08/51/19/169085119.db2.gz CDJVOUWLXJCIHK-UHFFFAOYSA-N 0 3 166.199 1.341 50 0 in-vitro ADAAHN Fc1ccc2c(c1)CNCC2 16082964 169085187 /nfs/dbraw/zinc/08/51/87/169085187.db2.gz LNORDFUGQNAJMQ-UHFFFAOYSA-N 0 3 151.184 1.471 50 0 in-vitro ADAAHN Fc1cccc(OC2CNC2)c1 34577809 169085405 /nfs/dbraw/zinc/08/54/05/169085405.db2.gz FZIITHAOPCRHAB-UHFFFAOYSA-N 0 3 167.183 1.176 50 0 ADAAHN Fc1cccc([C@@H]2CNCCN2)c1 38532204 169085592 /nfs/dbraw/zinc/08/55/92/169085592.db2.gz AWAUULFUTVPSTI-JTQLQIEISA-N 0 3 180.226 1.060 50 0 in-vitro ADAAHN Fc1cccc(COC2CNC2)c1 34928821 169086130 /nfs/dbraw/zinc/08/61/30/169086130.db2.gz TUWBGMULNBNBPE-UHFFFAOYSA-N 0 3 181.210 1.314 50 0 ADAAHN Fc1cccc([C@@H]2CNCCO2)c1 37405060 169086509 /nfs/dbraw/zinc/08/65/09/169086509.db2.gz OLENKPLLMGPQSX-JTQLQIEISA-N 0 3 181.210 1.487 50 0 in-vitro ADAAHN Fc1cccc(F)c1OC1CNC1 95917850 169086693 /nfs/dbraw/zinc/08/66/93/169086693.db2.gz NNFXZJSCCQBCFR-UHFFFAOYSA-N 0 3 185.173 1.315 50 0 ADAAHN Fc1cccc(F)c1COC1CNC1 42770114 169086764 /nfs/dbraw/zinc/08/67/64/169086764.db2.gz LEWSEAMTYWDDBU-UHFFFAOYSA-N 0 3 199.200 1.453 50 0 ADAAHN Fc1ccccc1[C@@H]1CCN1 72228435 169087118 /nfs/dbraw/zinc/08/71/18/169087118.db2.gz YZPUUVPTLJZGDR-VIFPVBQESA-N 0 3 151.184 1.860 50 0 in-vitro ADAAHN Fc1cccc([C@H]2CNCCN2)c1 38532206 169087160 /nfs/dbraw/zinc/08/71/60/169087160.db2.gz AWAUULFUTVPSTI-SNVBAGLBSA-N 0 3 180.226 1.060 50 0 in-vitro ADAAHN Fc1cccc2c1OCCNC2 49453801 169087287 /nfs/dbraw/zinc/08/72/87/169087287.db2.gz YLZOLFBJUDFHNH-UHFFFAOYSA-N 0 3 167.183 1.308 50 0 in-vitro ADAAHN Fc1cccc([C@H]2CNCCO2)c1 37405061 169087329 /nfs/dbraw/zinc/08/73/29/169087329.db2.gz OLENKPLLMGPQSX-SNVBAGLBSA-N 0 3 181.210 1.487 50 0 in-vitro ADAAHN Fc1cccc2c1CCNC2 16082959 169087541 /nfs/dbraw/zinc/08/75/41/169087541.db2.gz HPLVZHZIUJGIDQ-UHFFFAOYSA-N 0 3 151.184 1.471 50 0 in-vitro ADAAHN Fc1ccccc1OC1CNC1 38580762 169087807 /nfs/dbraw/zinc/08/78/07/169087807.db2.gz BJPFEMLBDNVRDZ-UHFFFAOYSA-N 0 3 167.183 1.176 50 0 in-vitro ADAAHN Fc1cccc2c1CNCC21CC1 91368638 169087862 /nfs/dbraw/zinc/08/78/62/169087862.db2.gz IBFZMWGTEUFNIF-UHFFFAOYSA-N 0 3 177.222 1.961 50 0 ADAAHN Fc1cccc2c1CNC2 20446513 169088056 /nfs/dbraw/zinc/08/80/56/169088056.db2.gz UDBMWFNXDSVYBR-UHFFFAOYSA-N 0 3 137.157 1.429 50 0 in-vitro ADAAHN Fc1cccc2c1CNCC2 24624359 169088115 /nfs/dbraw/zinc/08/81/15/169088115.db2.gz BQEDHMMZSRJZSN-UHFFFAOYSA-N 0 3 151.184 1.471 50 0 in-vitro ADAAHN Fc1cccc2c1C1(CC1)CNC2 91366430 169088191 /nfs/dbraw/zinc/08/81/91/169088191.db2.gz YQJZOEUAYVQYFM-UHFFFAOYSA-N 0 3 177.222 1.961 50 0 ADAAHN Fc1ccccc1COC1CNC1 34927274 169088437 /nfs/dbraw/zinc/08/84/37/169088437.db2.gz UCIKVUFCBYNXKW-UHFFFAOYSA-N 0 3 181.210 1.314 50 0 in-vitro ADAAHN Fc1ccccc1[C@@]1(F)CCNC1 107272130 169089088 /nfs/dbraw/zinc/08/90/88/169089088.db2.gz NWMVGZDBLMHTPU-SNVBAGLBSA-N 0 3 183.201 1.984 50 0 in-vitro ADAAHN Fc1ccccc1[C@H]1CNCCN1 38541312 169089261 /nfs/dbraw/zinc/08/92/61/169089261.db2.gz JMLSZQAVDKFFCE-SNVBAGLBSA-N 0 3 180.226 1.060 50 0 ADAAHN Fc1ccccc1[C@@H]1CNCCN1 38541310 169089489 /nfs/dbraw/zinc/08/94/89/169089489.db2.gz JMLSZQAVDKFFCE-JTQLQIEISA-N 0 3 180.226 1.060 50 0 ADAAHN Fc1ccccc1[C@]1(F)CCNC1 107272126 169089517 /nfs/dbraw/zinc/08/95/17/169089517.db2.gz NWMVGZDBLMHTPU-JTQLQIEISA-N 0 3 183.201 1.984 50 0 in-vitro ADAAHN Fc1ccccc1[C@H]1CCN1 72228436 169089804 /nfs/dbraw/zinc/08/98/04/169089804.db2.gz YZPUUVPTLJZGDR-SECBINFHSA-N 0 3 151.184 1.860 50 0 in-vitro ADAAHN N=C(N)c1c(F)cccc1Cl 1438988 169138986 /nfs/dbraw/zinc/13/89/86/169138986.db2.gz VPIREPLEOBSDJR-UHFFFAOYSA-N 0 3 172.590 1.763 50 0 in-vitro ADAAHN N=C(N)c1cc2ccccc2cn1 1439375 169139463 /nfs/dbraw/zinc/13/94/63/169139463.db2.gz COZAVZGBNOTONS-UHFFFAOYSA-N 0 3 171.203 1.519 50 0 in-vitro ADAAHN N=C(N)c1cc(Cl)cs1 72226060 169139501 /nfs/dbraw/zinc/13/95/01/169139501.db2.gz IXKLPVYFYOHIGK-UHFFFAOYSA-N 0 3 160.629 1.686 50 0 ADAAHN N=C(N)c1ccc(C(F)(F)F)cn1 124345 169139628 /nfs/dbraw/zinc/13/96/28/169139628.db2.gz DNYOORVOOFXTAT-UHFFFAOYSA-N 0 3 189.140 1.384 50 0 in-vitro ADAAHN N=C(N)c1cc(Cl)ccn1 71186679 169139684 /nfs/dbraw/zinc/13/96/84/169139684.db2.gz BLQJIGBRQVJAQO-UHFFFAOYSA-N 0 3 155.588 1.019 50 0 in-vitro ADAAHN N=C(N)c1cc(C(F)(F)F)ccn1 71186702 169139697 /nfs/dbraw/zinc/13/96/97/169139697.db2.gz NWZZDTXSKIIUST-UHFFFAOYSA-N 0 3 189.140 1.384 50 0 ADAAHN N=C(N)c1cc(OCC2CC2)ccn1 61814564 169140055 /nfs/dbraw/zinc/14/00/55/169140055.db2.gz WJRNBHKIBIJHPY-UHFFFAOYSA-N 0 3 191.234 1.154 50 0 ADAAHN N=C(N)c1cc(F)c(F)cc1F 1442868 169140117 /nfs/dbraw/zinc/14/01/17/169140117.db2.gz JXGCBKPKCDTSGD-UHFFFAOYSA-N 0 3 174.125 1.388 50 0 ADAAHN N=C(N)c1ccc(Cl)s1 36379849 169140692 /nfs/dbraw/zinc/14/06/92/169140692.db2.gz PRXKSKFBKYEQDV-UHFFFAOYSA-N 0 3 160.629 1.686 50 0 in-vitro ADAAHN N=C(N)c1ccc2ccccc2n1 1442826 169140805 /nfs/dbraw/zinc/14/08/05/169140805.db2.gz JIWJJXPQJFXRSL-UHFFFAOYSA-N 0 3 171.203 1.519 50 0 in-vitro ADAAHN N=C(N)c1cccc(C(F)(F)F)n1 71186701 169141181 /nfs/dbraw/zinc/14/11/81/169141181.db2.gz USLTZGASVJNYLR-UHFFFAOYSA-N 0 3 189.140 1.384 50 0 ADAAHN N=C(N)c1cccc(Cl)n1 71186678 169141760 /nfs/dbraw/zinc/14/17/60/169141760.db2.gz XTJYECULYBIMID-UHFFFAOYSA-N 0 3 155.588 1.019 50 0 in-vitro ADAAHN N=C(N)c1ccc(Cl)cn1 71186680 169142124 /nfs/dbraw/zinc/14/21/24/169142124.db2.gz OPDOCMQMKXEZHY-UHFFFAOYSA-N 0 3 155.588 1.019 50 0 in-vitro ADAAHN N=C(c1ccccn1)N1CCCCC1 33359742 169143582 /nfs/dbraw/zinc/14/35/82/169143582.db2.gz INUZLGNAMCLHES-UHFFFAOYSA-N 0 3 189.262 1.893 50 0 ADAAHN N=C1CCCN1c1ccccc1O 4571093 169144651 /nfs/dbraw/zinc/14/46/51/169144651.db2.gz HJNYIVDDKKNWJH-UHFFFAOYSA-N 0 3 176.219 1.970 50 0 ADAAHN N=C1CN2CCCN=C2c2ccccc21 4552252 169145034 /nfs/dbraw/zinc/14/50/34/169145034.db2.gz UKLVUPSXRFFEBW-UHFFFAOYSA-N 0 3 199.257 1.520 50 0 ADAAHN N=Cc1ccccc1O 4921497 169145368 /nfs/dbraw/zinc/14/53/68/169145368.db2.gz BPELEZSCHIEMAE-UHFFFAOYSA-N 0 3 121.139 1.390 50 0 in-vitro ADAAHN NC(=O)C[C@@H](N)c1ccccc1Cl 20577966 169152537 /nfs/dbraw/zinc/15/25/37/169152537.db2.gz RWVNRQBSMDEPHE-MRVPVSSYSA-N 0 3 198.653 1.215 50 0 in-vitro ADAAHN NC(=O)C[C@@H](N)c1cccc(Cl)c1 20578074 169153694 /nfs/dbraw/zinc/15/36/94/169153694.db2.gz RTPKAWXRWXENEJ-MRVPVSSYSA-N 0 3 198.653 1.215 50 0 in-vitro ADAAHN NC(=O)C[C@@H](N)c1ccc(Cl)cc1 20578094 169154095 /nfs/dbraw/zinc/15/40/95/169154095.db2.gz HUEMYQOYOXHOJL-MRVPVSSYSA-N 0 3 198.653 1.215 50 0 in-vitro ADAAHN NC(=O)C[C@H](N)c1ccc(Cl)cc1 20578091 169154766 /nfs/dbraw/zinc/15/47/66/169154766.db2.gz HUEMYQOYOXHOJL-QMMMGPOBSA-N 0 3 198.653 1.215 50 0 in-vitro ADAAHN NC(=O)C[C@H](N)c1cccc(Cl)c1 20578071 169154857 /nfs/dbraw/zinc/15/48/57/169154857.db2.gz RTPKAWXRWXENEJ-QMMMGPOBSA-N 0 3 198.653 1.215 50 0 in-vitro ADAAHN NC(=O)C[C@H](N)c1ccccc1Cl 20577963 169155476 /nfs/dbraw/zinc/15/54/76/169155476.db2.gz RWVNRQBSMDEPHE-QMMMGPOBSA-N 0 3 198.653 1.215 50 0 in-vitro ADAAHN NCCSC(=O)c1ccccc1 1678035 169192055 /nfs/dbraw/zinc/19/20/55/169192055.db2.gz RXAXEXYDIIGAFS-UHFFFAOYSA-N 0 3 181.260 1.519 50 0 in-vitro ADAAHN [NH3+]CCc1c(F)cc([O-])cc1F 40846059 169196611 /nfs/dbraw/zinc/19/66/11/169196611.db2.gz RWSBYJCYOKCTOS-UHFFFAOYSA-N 0 3 173.162 1.172 50 0 ADAAHN [NH3+]CCc1cc([O-])cc(F)c1 84426876 169196884 /nfs/dbraw/zinc/19/68/84/169196884.db2.gz GSAWHWPVHDYCNN-UHFFFAOYSA-N 0 3 155.172 1.033 50 0 ADAAHN NC[C@@H](F)c1ccccc1 39258263 169202660 /nfs/dbraw/zinc/20/26/60/169202660.db2.gz BNBAGEDGPDCSJP-MRVPVSSYSA-N 0 3 139.173 1.656 50 0 in-vitro ADAAHN NC[C@@H](O)c1cc2ccccc2s1 2525313 169204223 /nfs/dbraw/zinc/20/42/23/169204223.db2.gz DBAUVLAWSVALIA-MRVPVSSYSA-N 0 3 193.271 1.893 50 0 in-vitro ADAAHN NC[C@@H](O)c1ccc(Cl)s1 43256347 169204411 /nfs/dbraw/zinc/20/44/11/169204411.db2.gz UWHBZOSXJAJDEY-SCSAIBSYSA-N 0 3 177.656 1.394 50 0 in-vitro ADAAHN NC[C@@H](O)c1c(F)cccc1Cl 11802889 169205165 /nfs/dbraw/zinc/20/51/65/169205165.db2.gz HXDRCSMKDPIXAA-SSDOTTSWSA-N 0 3 189.617 1.471 50 0 in-vitro ADAAHN NC[C@@H](c1ccco1)N1CCCCC1 19362027 169206216 /nfs/dbraw/zinc/20/62/16/169206216.db2.gz PZAFITNXUAYSNP-JTQLQIEISA-N 0 3 194.278 1.765 50 0 in-vitro ADAAHN NC[C@@H](c1cccnc1)N1CCCC1 38860401 169206437 /nfs/dbraw/zinc/20/64/37/169206437.db2.gz QOOLXOSOSUGZJN-NSHDSACASA-N 0 3 191.278 1.177 50 0 in-vitro ADAAHN NC[C@@H](c1ccco1)N1CCCC1 19230091 169206880 /nfs/dbraw/zinc/20/68/80/169206880.db2.gz UYQVLFHSKHZNKC-VIFPVBQESA-N 0 3 180.251 1.375 50 0 in-vitro ADAAHN NC[C@@H](c1ccsc1)N1CCCC1 22178552 169207214 /nfs/dbraw/zinc/20/72/14/169207214.db2.gz ARMCXCSVTGOSHX-JTQLQIEISA-N 0 3 196.319 1.844 50 0 ADAAHN NC[C@@H]1CN(c2cccs2)C(=O)O1 82384497 169209650 /nfs/dbraw/zinc/20/96/50/169209650.db2.gz KNJHGUYTTOSOAR-ZCFIWIBFSA-N 0 3 198.247 1.032 50 0 ADAAHN NC[C@H](F)c1ccccc1 39258264 169212133 /nfs/dbraw/zinc/21/21/33/169212133.db2.gz BNBAGEDGPDCSJP-QMMMGPOBSA-N 0 3 139.173 1.656 50 0 in-vitro ADAAHN NC[C@H](O)c1c(F)cccc1Cl 11802891 169213835 /nfs/dbraw/zinc/21/38/35/169213835.db2.gz HXDRCSMKDPIXAA-ZETCQYMHSA-N 0 3 189.617 1.471 50 0 in-vitro ADAAHN NC[C@H](c1cccnc1)N1CCCC1 38860397 169213860 /nfs/dbraw/zinc/21/38/60/169213860.db2.gz QOOLXOSOSUGZJN-LLVKDONJSA-N 0 3 191.278 1.177 50 0 in-vitro ADAAHN NC[C@H](O)c1cc2ccccc2s1 4240052 169213970 /nfs/dbraw/zinc/21/39/70/169213970.db2.gz DBAUVLAWSVALIA-QMMMGPOBSA-N 0 3 193.271 1.893 50 0 in-vitro ADAAHN NC[C@H](O)c1ccc(Cl)s1 43256349 169214137 /nfs/dbraw/zinc/21/41/37/169214137.db2.gz UWHBZOSXJAJDEY-BYPYZUCNSA-N 0 3 177.656 1.394 50 0 in-vitro ADAAHN NC[C@H](c1ccsc1)N1CCCC1 22178549 169214841 /nfs/dbraw/zinc/21/48/41/169214841.db2.gz ARMCXCSVTGOSHX-SNVBAGLBSA-N 0 3 196.319 1.844 50 0 ADAAHN NC[C@H](c1ccco1)N1CCCCC1 19362028 169215477 /nfs/dbraw/zinc/21/54/77/169215477.db2.gz PZAFITNXUAYSNP-SNVBAGLBSA-N 0 3 194.278 1.765 50 0 in-vitro ADAAHN NC[C@H](c1ccco1)N1CCCC1 19230089 169215593 /nfs/dbraw/zinc/21/55/93/169215593.db2.gz UYQVLFHSKHZNKC-SECBINFHSA-N 0 3 180.251 1.375 50 0 in-vitro ADAAHN NCc1cc(Br)c[nH]1 71790888 169218291 /nfs/dbraw/zinc/21/82/91/169218291.db2.gz NGPSXQJWPGUSRK-UHFFFAOYSA-N 0 3 175.029 1.236 50 0 in-vitro ADAAHN NCc1cc(-c2cccs2)n[nH]1 20270434 169218325 /nfs/dbraw/zinc/21/83/25/169218325.db2.gz USDNHWVNDNZXDX-UHFFFAOYSA-N 0 3 179.248 1.597 50 0 in-vitro ADAAHN NCc1c[nH]c(-c2ccccc2)n1 62820792 169218332 /nfs/dbraw/zinc/21/83/32/169218332.db2.gz CNIIMCXFZSUBJC-UHFFFAOYSA-N 0 3 173.219 1.535 50 0 ADAAHN NCc1cc(-c2ccccc2)n[nH]1 19093459 169218361 /nfs/dbraw/zinc/21/83/61/169218361.db2.gz SZLBOMHYJMAXRA-UHFFFAOYSA-N 0 3 173.219 1.535 50 0 in-vitro ADAAHN NCc1c(F)cc2ncccc2c1F 115875335 169218427 /nfs/dbraw/zinc/21/84/27/169218427.db2.gz LGQFVHNAXTVDQS-UHFFFAOYSA-N 0 3 194.184 1.972 50 0 ADAAHN NCc1c(F)c(F)cc(F)c1F 44236436 169218478 /nfs/dbraw/zinc/21/84/78/169218478.db2.gz GOUKYMUBOWCOIV-UHFFFAOYSA-N 0 3 179.116 1.702 50 0 ADAAHN NCc1c(F)cccc1N1CCCC1 71506761 169218504 /nfs/dbraw/zinc/21/85/04/169218504.db2.gz BMYFCQXYAXKCBA-UHFFFAOYSA-N 0 3 194.253 1.885 50 0 in-vitro ADAAHN NCc1c(F)cccc1F 409202 169218519 /nfs/dbraw/zinc/21/85/19/169218519.db2.gz PQCUDKMMPTXMAL-UHFFFAOYSA-N 0 3 143.136 1.424 50 0 in-vitro ADAAHN NCc1c(Cl)cncc1Cl 85224653 169218587 /nfs/dbraw/zinc/21/85/87/169218587.db2.gz SLXNSCAPGIJRDM-UHFFFAOYSA-N 0 3 177.034 1.847 50 0 in-vitro ADAAHN NCc1cc(C(F)(F)F)ccn1 2529124 169218657 /nfs/dbraw/zinc/21/86/57/169218657.db2.gz IHGMLLBMNDWLBL-UHFFFAOYSA-N 0 3 176.141 1.559 50 0 in-vitro ADAAHN NCc1cc(Br)ccn1 64033766 169218793 /nfs/dbraw/zinc/21/87/93/169218793.db2.gz ZIIMDWQEXYZSMZ-UHFFFAOYSA-N 0 3 187.040 1.303 50 0 in-vitro ADAAHN NCc1c(F)ccc(F)c1F 2560209 169218909 /nfs/dbraw/zinc/21/89/09/169218909.db2.gz ITWONDJIBWNPOK-UHFFFAOYSA-N 0 3 161.126 1.563 50 0 in-vitro ADAAHN NCc1c(F)cc(F)c(F)c1F 2585571 169219051 /nfs/dbraw/zinc/21/90/51/169219051.db2.gz ZHLFJXUBVIROCT-UHFFFAOYSA-N 0 3 179.116 1.702 50 0 ADAAHN NCc1c(F)c(F)c(F)c(F)c1F 5282315 169219395 /nfs/dbraw/zinc/21/93/95/169219395.db2.gz BHRRPEQUXZLXBW-UHFFFAOYSA-N 0 3 197.106 1.841 50 0 ADAAHN NCc1cc(-c2ccco2)n[nH]1 20270453 169219406 /nfs/dbraw/zinc/21/94/06/169219406.db2.gz VQWGDAAODMUVAK-UHFFFAOYSA-N 0 3 163.180 1.128 50 0 in-vitro ADAAHN NCc1c(F)cc(F)cc1F 2560211 169219506 /nfs/dbraw/zinc/21/95/06/169219506.db2.gz RCHOKTKXVKKNBC-UHFFFAOYSA-N 0 3 161.126 1.563 50 0 ADAAHN NCc1cc(Br)cs1 11920630 169219591 /nfs/dbraw/zinc/21/95/91/169219591.db2.gz XQRUUHBPUXOVPD-UHFFFAOYSA-N 0 3 192.081 1.969 50 0 in-vitro ADAAHN NCc1c(F)cccc1OC(F)F 36307099 169219722 /nfs/dbraw/zinc/21/97/22/169219722.db2.gz PNMHMPGHBYONJG-UHFFFAOYSA-N 0 3 191.152 1.886 50 0 in-vitro ADAAHN NCc1cc(Cl)cs1 62709807 169219960 /nfs/dbraw/zinc/21/99/60/169219960.db2.gz UDLPZWJCNIRBJZ-UHFFFAOYSA-N 0 3 147.630 1.860 50 0 in-vitro ADAAHN NCc1cc(Cl)ccc1F 2382090 169219964 /nfs/dbraw/zinc/21/99/64/169219964.db2.gz BFLBLJKULFDOTN-UHFFFAOYSA-N 0 3 159.591 1.938 50 0 in-vitro ADAAHN NCc1cc2c(s1)CCSC2 78210658 169219988 /nfs/dbraw/zinc/21/99/88/169219988.db2.gz QRLUPBTZWSNDJP-UHFFFAOYSA-N 0 3 185.317 1.996 50 0 ADAAHN [NH3+]Cc1cc([O-])cc(Cl)c1 40447858 169220058 /nfs/dbraw/zinc/22/00/58/169220058.db2.gz LOZYUTBRGCVNQJ-UHFFFAOYSA-N 0 3 157.600 1.504 50 0 ADAAHN NCc1cc(Cl)nc(Cl)c1 16125381 169220086 /nfs/dbraw/zinc/22/00/86/169220086.db2.gz LCVQJXXKYFOSGH-UHFFFAOYSA-N 0 3 177.034 1.847 50 0 in-vitro ADAAHN NCc1cc2ccc(F)cc2[nH]c1=O 11980071 169220131 /nfs/dbraw/zinc/22/01/31/169220131.db2.gz LBGNVBHSPVERES-UHFFFAOYSA-N 0 3 192.193 1.126 50 0 ADAAHN NCc1cc(F)ccc1Cl 12359293 169220167 /nfs/dbraw/zinc/22/01/67/169220167.db2.gz IGFBMQSUHFQVFE-UHFFFAOYSA-N 0 3 159.591 1.938 50 0 in-vitro ADAAHN NCc1cc(F)ccc1OC(F)F 38530031 169220194 /nfs/dbraw/zinc/22/01/94/169220194.db2.gz KZGCNFCITFWOCH-UHFFFAOYSA-N 0 3 191.152 1.886 50 0 in-vitro ADAAHN NCc1cc(F)cc(F)c1 403169 169220239 /nfs/dbraw/zinc/22/02/39/169220239.db2.gz VJNGGOMRUHYAMC-UHFFFAOYSA-N 0 3 143.136 1.424 50 0 ADAAHN NCc1cc2c(s1)CCC2 19414556 169220305 /nfs/dbraw/zinc/22/03/05/169220305.db2.gz JFWMSCGNMHKOHT-UHFFFAOYSA-N 0 3 153.250 1.696 50 0 in-vitro ADAAHN NCc1cc(OCC2CCC2)ncn1 98214047 169220368 /nfs/dbraw/zinc/22/03/68/169220368.db2.gz GJTNLSOGYGPTDZ-UHFFFAOYSA-N 0 3 193.250 1.114 50 0 ADAAHN NCc1cc(OC2CCC2)ccn1 51521768 169220408 /nfs/dbraw/zinc/22/04/08/169220408.db2.gz GRTLXAUKDFMUIS-UHFFFAOYSA-N 0 3 178.235 1.472 50 0 in-vitro ADAAHN NCc1cc2c(cc1Cl)OCO2 49582082 169220491 /nfs/dbraw/zinc/22/04/91/169220491.db2.gz NYLLTMJTQBUNLZ-UHFFFAOYSA-N 0 3 185.610 1.527 50 0 ADAAHN NCc1cc(Cl)nnc1Cl 57340901 169220634 /nfs/dbraw/zinc/22/06/34/169220634.db2.gz KRXOYXUEYSOORC-UHFFFAOYSA-N 0 3 178.022 1.242 50 0 ADAAHN NCc1cc(F)cc2c1OCOC2 4277245 169220709 /nfs/dbraw/zinc/22/07/09/169220709.db2.gz JNFVSJNYOFOUDD-UHFFFAOYSA-N 0 3 183.182 1.151 50 0 in-vitro ADAAHN NCc1cc2ccccc2[nH]1 2558366 169220856 /nfs/dbraw/zinc/22/08/56/169220856.db2.gz RNAODKZCUVVPEN-UHFFFAOYSA-N 0 3 146.193 1.627 50 0 in-vitro ADAAHN NCc1cc(OCC(F)F)ccn1 95218344 169220859 /nfs/dbraw/zinc/22/08/59/169220859.db2.gz OEJSCBJWSVWOTD-UHFFFAOYSA-N 0 3 188.177 1.184 50 0 in-vitro ADAAHN NCc1cc(Cl)cc(Cl)n1 82869297 169220863 /nfs/dbraw/zinc/22/08/63/169220863.db2.gz MLZPDLJHFHXQHI-UHFFFAOYSA-N 0 3 177.034 1.847 50 0 ADAAHN NCc1cc(F)cnc1Cl 83339718 169220866 /nfs/dbraw/zinc/22/08/66/169220866.db2.gz ZVHCOUATUMIIIL-UHFFFAOYSA-N 0 3 160.579 1.333 50 0 ADAAHN NCc1cc(Cl)ccn1 39051096 169220905 /nfs/dbraw/zinc/22/09/05/169220905.db2.gz FZCYDUZIHRNWSQ-UHFFFAOYSA-N 0 3 142.589 1.194 50 0 in-vitro ADAAHN NCc1cc(O)ccc1Cl 84427240 169220911 /nfs/dbraw/zinc/22/09/11/169220911.db2.gz XZTOHXTZMQAECA-UHFFFAOYSA-N 0 3 157.600 1.504 50 0 ADAAHN NCc1cc(F)cc(Cl)c1 6524441 169220978 /nfs/dbraw/zinc/22/09/78/169220978.db2.gz XJCYOVBALKWQQC-UHFFFAOYSA-N 0 3 159.591 1.938 50 0 in-vitro ADAAHN NCc1cc(Cl)cc2c1OCC2 95348320 169220995 /nfs/dbraw/zinc/22/09/95/169220995.db2.gz UXKCHKSLFMYHNM-UHFFFAOYSA-N 0 3 183.638 1.734 50 0 in-vitro ADAAHN NCc1cc(F)c(F)c(F)c1 2560212 169221014 /nfs/dbraw/zinc/22/10/14/169221014.db2.gz AJGBQAAXUVSBCH-UHFFFAOYSA-N 0 3 161.126 1.563 50 0 in-vitro ADAAHN NCc1cc(Cl)cc2c1OCOC2 11850995 169221017 /nfs/dbraw/zinc/22/10/17/169221017.db2.gz UPFOSYIWNBTWRL-UHFFFAOYSA-N 0 3 199.637 1.665 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ADAAHN NN=c1nc[nH]c2c1[nH]c1ccccc12 506586 169239829 /nfs/dbraw/zinc/23/98/29/169239829.db2.gz DOCNLHQHJIAUNB-UHFFFAOYSA-N 0 3 199.217 1.397 50 0 ADAAHN NN=c1[nH]cccc1Cl 1399821 169240109 /nfs/dbraw/zinc/24/01/09/169240109.db2.gz XAYCTBDPZIKHCW-UHFFFAOYSA-N 0 3 143.577 1.021 50 0 in-vitro ADAAHN NN=c1[nH]nc(Cl)c2ccccc12 3177941 169240249 /nfs/dbraw/zinc/24/02/49/169240249.db2.gz UQTJGZYAFKMABR-UHFFFAOYSA-N 0 3 194.625 1.569 50 0 ADAAHN N[C@@H](CCO)c1ccccc1F 4037476 169244066 /nfs/dbraw/zinc/24/40/66/169244066.db2.gz KPRDDNOUZSPGDK-VIFPVBQESA-N 0 3 169.199 1.208 50 0 in-vitro ADAAHN N[C@@H](CF)c1ccc(F)cc1 20285849 169244161 /nfs/dbraw/zinc/24/41/61/169244161.db2.gz YOYLKDHQGZBJMV-QMMMGPOBSA-N 0 3 157.163 1.795 50 0 in-vitro ADAAHN N[C@@H](CCO)c1ccsc1 4037696 169244191 /nfs/dbraw/zinc/24/41/91/169244191.db2.gz IBCAXZDSJMQRKQ-ZETCQYMHSA-N 0 3 157.238 1.130 50 0 ADAAHN N[C@@H](CCO)c1cccs1 4037278 169244407 /nfs/dbraw/zinc/24/44/07/169244407.db2.gz OQMOVOFGDQVPQM-LURJTMIESA-N 0 3 157.238 1.130 50 0 in-vitro ADAAHN N[C@@H](CCO)c1ccc(F)cc1F 44232636 169244438 /nfs/dbraw/zinc/24/44/38/169244438.db2.gz NYJUMGOILSWHAV-VIFPVBQESA-N 0 3 187.189 1.347 50 0 ADAAHN N[C@@H](CF)c1ccccc1 20285792 169244541 /nfs/dbraw/zinc/24/45/41/169244541.db2.gz KSWGCLOZHMSHGB-QMMMGPOBSA-N 0 3 139.173 1.656 50 0 in-vitro ADAAHN N[C@@H](CCO)c1ccccc1Cl 12649330 169244606 /nfs/dbraw/zinc/24/46/06/169244606.db2.gz MJTCBVJNSSTRIS-VIFPVBQESA-N 0 3 185.654 1.722 50 0 in-vitro ADAAHN N[C@@H](CCO)c1ccnc(Cl)c1 83276798 169244869 /nfs/dbraw/zinc/24/48/69/169244869.db2.gz KSARUZNRHFDZMO-ZETCQYMHSA-N 0 3 186.642 1.117 50 0 ADAAHN N[C@@H](CO)c1cccc(Cl)c1 8698120 169245276 /nfs/dbraw/zinc/24/52/76/169245276.db2.gz HLXHAXFWWGYXQW-QMMMGPOBSA-N 0 3 171.627 1.332 50 0 in-vitro ADAAHN N[C@@H](CO)c1ccc2ccccc2c1 6658339 169245380 /nfs/dbraw/zinc/24/53/80/169245380.db2.gz WUEUHTILFFVPQH-LBPRGKRZSA-N 0 3 187.242 1.832 50 0 in-vitro ADAAHN N[C@@H](CO)c1cccc(Cl)c1F 72197656 169245475 /nfs/dbraw/zinc/24/54/75/169245475.db2.gz TUGSNFQSUXFGGZ-ZETCQYMHSA-N 0 3 189.617 1.471 50 0 in-vitro ADAAHN N[C@@H](CO)c1ccc(Cl)cc1 12404647 169245490 /nfs/dbraw/zinc/24/54/90/169245490.db2.gz AJASJZNNGLIKBY-QMMMGPOBSA-N 0 3 171.627 1.332 50 0 in-vitro ADAAHN N[C@@H](CO)c1ccc(F)c(Cl)c1 22112725 169246176 /nfs/dbraw/zinc/24/61/76/169246176.db2.gz CYZCJADBZVABTN-QMMMGPOBSA-N 0 3 189.617 1.471 50 0 ADAAHN N[C@@H](CO)c1cc(F)c(F)c(F)c1 62720603 169246240 /nfs/dbraw/zinc/24/62/40/169246240.db2.gz HHEXZBORTSEZEF-ZETCQYMHSA-N 0 3 191.152 1.096 50 0 in-vitro ADAAHN N[C@@H](CO)c1ccccc1Cl 34384600 169246538 /nfs/dbraw/zinc/24/65/38/169246538.db2.gz HALZSHRJUMADMG-QMMMGPOBSA-N 0 3 171.627 1.332 50 0 in-vitro ADAAHN N[C@@H](CO)c1ccc(Cl)c(F)c1 49808715 169246892 /nfs/dbraw/zinc/24/68/92/169246892.db2.gz BLNCONOUQXEUCP-QMMMGPOBSA-N 0 3 189.617 1.471 50 0 in-vitro ADAAHN N[C@@H](Cc1ccccc1)c1nc[nH]n1 42040879 169247030 /nfs/dbraw/zinc/24/70/30/169247030.db2.gz AXMNKOLZLQLXHC-VIFPVBQESA-N 0 3 188.234 1.047 50 0 ADAAHN N[C@@H](Cc1ccccc1)c1nnc[nH]1 42040879 169247031 /nfs/dbraw/zinc/24/70/31/169247031.db2.gz AXMNKOLZLQLXHC-VIFPVBQESA-N 0 3 188.234 1.047 50 0 ADAAHN N[C@@H](Cc1ccccn1)c1cccnc1 36890029 169247187 /nfs/dbraw/zinc/24/71/87/169247187.db2.gz UBMCONSRKGUOFH-LBPRGKRZSA-N 0 3 199.257 1.719 50 0 in-vitro ADAAHN N[C@@H](Cn1ccnc1)c1ccccc1 38808859 169247408 /nfs/dbraw/zinc/24/74/08/169247408.db2.gz NYQHWEIQMDYXSR-NSHDSACASA-N 0 3 187.246 1.583 50 0 ADAAHN N[C@@H](Cn1cccn1)c1ccccc1 106429 169248085 /nfs/dbraw/zinc/24/80/85/169248085.db2.gz WFAQXOGGRSONDK-NSHDSACASA-N 0 3 187.246 1.583 50 0 ADAAHN N[C@@H](c1cccc2c1OCO2)C1CC1 84351195 169248940 /nfs/dbraw/zinc/24/89/40/169248940.db2.gz RYBVYDDKDORCNH-SNVBAGLBSA-N 0 3 191.230 1.825 50 0 ADAAHN N[C@@H](c1ncccc1F)C1CC1 83574308 169249214 /nfs/dbraw/zinc/24/92/14/169249214.db2.gz QYLKMQBCYVTHLT-MRVPVSSYSA-N 0 3 166.199 1.631 50 0 ADAAHN N[C@@H](c1ccccc1)[C@@H]1CCCO1 19415814 169249244 /nfs/dbraw/zinc/24/92/44/169249244.db2.gz UUDKCSVNTDZTBA-QWRGUYRKSA-N 0 3 177.247 1.865 50 0 in-vitro ADAAHN N[C@@H](c1ccccn1)C1CC1 17787002 169249479 /nfs/dbraw/zinc/24/94/79/169249479.db2.gz PFYIHZIVTALTCS-SECBINFHSA-N 0 3 148.209 1.491 50 0 in-vitro ADAAHN N[C@@H](c1ccccc1)[C@H]1CCCO1 19415818 169249588 /nfs/dbraw/zinc/24/95/88/169249588.db2.gz UUDKCSVNTDZTBA-MNOVXSKESA-N 0 3 177.247 1.865 50 0 in-vitro ADAAHN N[C@@H](c1cccs1)C1(CO)CCC1 259588702 169249778 /nfs/dbraw/zinc/24/97/78/169249778.db2.gz WNIGKMOZOAOZOL-VIFPVBQESA-N 0 3 197.303 1.911 50 0 ADAAHN N[C@@H](c1cccnc1F)C1CC1 95663882 169249899 /nfs/dbraw/zinc/24/98/99/169249899.db2.gz LZMSTFZUKRNAMZ-MRVPVSSYSA-N 0 3 166.199 1.631 50 0 ADAAHN N[C@@H](c1nccs1)C1CC1 41059448 169249919 /nfs/dbraw/zinc/24/99/19/169249919.db2.gz VPWQNPNTMBITDU-ZCFIWIBFSA-N 0 3 154.238 1.553 50 0 ADAAHN N[C@@H](c1ccc(F)cn1)C1CC1 78677777 169250104 /nfs/dbraw/zinc/25/01/04/169250104.db2.gz HECWTXZEVURLRJ-SECBINFHSA-N 0 3 166.199 1.631 50 0 ADAAHN N[C@@H]1CC(=O)c2cc3c(cc21)OCO3 1407059 169250300 /nfs/dbraw/zinc/25/03/00/169250300.db2.gz FRNMZNQQBWWSHK-SSDOTTSWSA-N 0 3 191.186 1.002 50 0 ADAAHN N[C@@H]1CC(=O)c2ccccc21 57935295 169250499 /nfs/dbraw/zinc/25/04/99/169250499.db2.gz HNXHMCTUYDVMNC-MRVPVSSYSA-N 0 3 147.177 1.273 50 0 in-vitro ADAAHN N[C@@H]1CC(=O)N(CC2CCCCC2)C1 35679550 169250512 /nfs/dbraw/zinc/25/05/12/169250512.db2.gz MIZGPIULAZEXSR-SNVBAGLBSA-N 0 3 196.294 1.126 50 0 ADAAHN N[C@@H]1CCC(=O)c2ccccc21 34140080 169250608 /nfs/dbraw/zinc/25/06/08/169250608.db2.gz ZIKUGMFMPBBBDM-SECBINFHSA-N 0 3 161.204 1.663 50 0 ADAAHN N[C@@H]1CC(=O)Nc2ccccc21 19089956 169250882 /nfs/dbraw/zinc/25/08/82/169250882.db2.gz DLABPBKCFXRHPA-SSDOTTSWSA-N 0 3 162.192 1.029 50 0 ADAAHN N[C@@H]1CC(=O)N(C2CCCCCC2)C1 35679832 169251005 /nfs/dbraw/zinc/25/10/05/169251005.db2.gz PDQXIDMSDPYBSB-SECBINFHSA-N 0 3 196.294 1.269 50 0 ADAAHN N[C@@H]1C=Cc2ccccc2[C@H]1O 71772105 169251198 /nfs/dbraw/zinc/25/11/98/169251198.db2.gz MFGKAKVGEHDXSZ-NXEZZACHSA-N 0 3 161.204 1.074 50 0 ADAAHN N[C@@H]1CC(=O)c2sccc21 3884502 169251208 /nfs/dbraw/zinc/25/12/08/169251208.db2.gz YQMHSDHUZPPMDS-RXMQYKEDSA-N 0 3 153.206 1.334 50 0 ADAAHN N[C@@H]1CCCN(C2CCCCC2)C1=O 70061722 169251921 /nfs/dbraw/zinc/25/19/21/169251921.db2.gz USFPMJJSKRRNPR-SNVBAGLBSA-N 0 3 196.294 1.269 50 0 in-vitro ADAAHN N[C@@H]1CCCOc2ccc(F)cc21 19408222 169252173 /nfs/dbraw/zinc/25/21/73/169252173.db2.gz HUSRDWFFGZCVCI-SECBINFHSA-N 0 3 181.210 1.998 50 0 in-vitro ADAAHN N[C@@H]1CCCOc2cc(F)ccc21 62566854 169252215 /nfs/dbraw/zinc/25/22/15/169252215.db2.gz BJCYFFSBGOZDJK-SECBINFHSA-N 0 3 181.210 1.998 50 0 in-vitro ADAAHN N[C@@H]1CCCOc2c(F)cccc21 34974441 169252516 /nfs/dbraw/zinc/25/25/16/169252516.db2.gz RABQNHWEZGFKCN-SECBINFHSA-N 0 3 181.210 1.998 50 0 in-vitro ADAAHN N[C@@H]1CCCc2oncc21 40449126 169252814 /nfs/dbraw/zinc/25/28/14/169252814.db2.gz YBXHLDUQMNMWOM-ZCFIWIBFSA-N 0 3 138.170 1.011 50 0 ADAAHN N[C@@H]1CCCc2occc21 13999054 169253009 /nfs/dbraw/zinc/25/30/09/169253009.db2.gz UDDVUZXMEMNBBT-SSDOTTSWSA-N 0 3 137.182 1.616 50 0 in-vitro ADAAHN N[C@@H]1CCCc2cccnc21 20440423 169253611 /nfs/dbraw/zinc/25/36/11/169253611.db2.gz JQGOUNFVDYUKMM-MRVPVSSYSA-N 0 3 148.209 1.418 50 0 in-vitro ADAAHN N[C@@H]1CCOc2c1ccc(F)c2F 62611244 169253929 /nfs/dbraw/zinc/25/39/29/169253929.db2.gz RWFFMOBPPRECAW-SSDOTTSWSA-N 0 3 185.173 1.747 50 0 ADAAHN N[C@@H]1CCOc2cc(F)cc(F)c21 54931968 169254025 /nfs/dbraw/zinc/25/40/25/169254025.db2.gz ZJGYMNXLPZADME-SSDOTTSWSA-N 0 3 185.173 1.747 50 0 ADAAHN N[C@@H]1CCOc2c(F)cccc21 16082969 169254250 /nfs/dbraw/zinc/25/42/50/169254250.db2.gz HXACNHXAKSMYNU-MRVPVSSYSA-N 0 3 167.183 1.608 50 0 in-vitro ADAAHN N[C@@H]1CCOc2cc(F)ccc21 64034211 169254360 /nfs/dbraw/zinc/25/43/60/169254360.db2.gz UMQCCSDLCJERPE-MRVPVSSYSA-N 0 3 167.183 1.608 50 0 in-vitro ADAAHN N[C@@H]1CCOc2ccc(F)cc21 16082987 169254594 /nfs/dbraw/zinc/25/45/94/169254594.db2.gz WVQYSVLMDHXHOV-MRVPVSSYSA-N 0 3 167.183 1.608 50 0 in-vitro ADAAHN N[C@@H]1CCOc2c(F)ccc(F)c21 70819618 169254805 /nfs/dbraw/zinc/25/48/05/169254805.db2.gz ONHGXVMUVYBWQO-SSDOTTSWSA-N 0 3 185.173 1.747 50 0 in-vitro ADAAHN N[C@@H]1CCOc2c(F)cc(F)cc21 16082999 169255002 /nfs/dbraw/zinc/25/50/02/169255002.db2.gz ZKIGFYDHFRNAMR-MRVPVSSYSA-N 0 3 185.173 1.747 50 0 in-vitro ADAAHN N[C@@H]1CCOc2cc3c(cc21)OCO3 36928654 169255015 /nfs/dbraw/zinc/25/50/15/169255015.db2.gz WVDGCAFJUJGSGF-SSDOTTSWSA-N 0 3 193.202 1.198 50 0 ADAAHN N[C@@H]1CCOc2ccccc21 3899145 169255112 /nfs/dbraw/zinc/25/51/12/169255112.db2.gz LCOFMNJNNXWKOC-MRVPVSSYSA-N 0 3 149.193 1.469 50 0 in-vitro ADAAHN N[C@@H]1CCc2c(F)ccc(F)c21 42405115 169255393 /nfs/dbraw/zinc/25/53/93/169255393.db2.gz MREJFNFNYNZXOJ-MRVPVSSYSA-N 0 3 169.174 1.911 50 0 ADAAHN [NH3+][C@@H]1CCc2cc([O-])cc(F)c21 104506070 169255678 /nfs/dbraw/zinc/25/56/78/169255678.db2.gz NRXRCMFFBMSROQ-MRVPVSSYSA-N 0 3 167.183 1.477 50 0 ADAAHN N[C@@H]1COCO[C@H]1c1ccccc1 34108665 169256280 /nfs/dbraw/zinc/25/62/80/169256280.db2.gz KNURWXWPWSONGI-ZJUUUORDSA-N 0 3 179.219 1.059 50 0 ADAAHN N[C@@H]1CCc2ccc(F)c(F)c21 115344499 169256299 /nfs/dbraw/zinc/25/62/99/169256299.db2.gz DAURVHMJENUGCM-SSDOTTSWSA-N 0 3 169.174 1.911 50 0 ADAAHN N[C@@H]1CCc2ccccc2-n2ccnc21 91690974 169256345 /nfs/dbraw/zinc/25/63/45/169256345.db2.gz UMFYXYABQLRNNV-SNVBAGLBSA-N 0 3 199.257 1.818 50 0 in-vitro ADAAHN N[C@@H]1COc2cc(F)ccc21 75882305 169256567 /nfs/dbraw/zinc/25/65/67/169256567.db2.gz VPNZYZSGRZXDBR-SSDOTTSWSA-N 0 3 153.156 1.218 50 0 ADAAHN N[C@@H]1COc2ccc(F)cc21 8699621 169256703 /nfs/dbraw/zinc/25/67/03/169256703.db2.gz YSCBVVODVORHGP-SSDOTTSWSA-N 0 3 153.156 1.218 50 0 in-vitro ADAAHN N[C@@H]1COCc2ccccc21 20972009 169256717 /nfs/dbraw/zinc/25/67/17/169256717.db2.gz BDYWBOBBXXDXHU-SECBINFHSA-N 0 3 149.193 1.217 50 0 in-vitro ADAAHN N[C@@H]1COc2ccc(Cl)cc21 8699619 169256777 /nfs/dbraw/zinc/25/67/77/169256777.db2.gz YAWYQNCCQCICHI-SSDOTTSWSA-N 0 3 169.611 1.732 50 0 in-vitro ADAAHN N[C@@H]1COc2cc(Cl)ccc21 82703985 169256788 /nfs/dbraw/zinc/25/67/88/169256788.db2.gz PGCHRYGLCNSOGH-SSDOTTSWSA-N 0 3 169.611 1.732 50 0 in-vitro ADAAHN N[C@@H]1COc2cccc(F)c21 75882301 169256840 /nfs/dbraw/zinc/25/68/40/169256840.db2.gz AQQJRPFPRCBKNR-ZCFIWIBFSA-N 0 3 153.156 1.218 50 0 in-vitro ADAAHN N[C@@H]1CCc2cccnc21 25920677 169256878 /nfs/dbraw/zinc/25/68/78/169256878.db2.gz VUJXLKVRHHCKDR-SSDOTTSWSA-N 0 3 134.182 1.028 50 0 ADAAHN N[C@@H]1COc2cc(F)cc(F)c21 54931991 169257060 /nfs/dbraw/zinc/25/70/60/169257060.db2.gz WFBUASGHSSOTLV-ZCFIWIBFSA-N 0 3 171.146 1.357 50 0 in-vitro ADAAHN N[C@@H]1COc2cccc(Cl)c21 91691794 169257147 /nfs/dbraw/zinc/25/71/47/169257147.db2.gz JQGZTFSBYXGAEC-ZCFIWIBFSA-N 0 3 169.611 1.732 50 0 in-vitro ADAAHN N[C@@H]1COc2c(F)cccc21 8699632 169257264 /nfs/dbraw/zinc/25/72/64/169257264.db2.gz RMYMQTQTLUJTIX-SSDOTTSWSA-N 0 3 153.156 1.218 50 0 ADAAHN N[C@@H]1COc2ccccc21 8699617 169257714 /nfs/dbraw/zinc/25/77/14/169257714.db2.gz PLCGAGSBVAGXMP-SSDOTTSWSA-N 0 3 135.166 1.079 50 0 in-vitro ADAAHN N[C@@H]1CCc2cccc(F)c2NC1=O 36533737 169257740 /nfs/dbraw/zinc/25/77/40/169257740.db2.gz XFQSXISBXFUHEE-MRVPVSSYSA-N 0 3 194.209 1.038 50 0 ADAAHN N[C@@H]1COCO[C@@H]1c1ccccc1 34108663 169257755 /nfs/dbraw/zinc/25/77/55/169257755.db2.gz KNURWXWPWSONGI-NXEZZACHSA-N 0 3 179.219 1.059 50 0 ADAAHN N[C@@H]1COc2c(Cl)cccc21 8699630 169257810 /nfs/dbraw/zinc/25/78/10/169257810.db2.gz JMNUJABIUFDNFZ-SSDOTTSWSA-N 0 3 169.611 1.732 50 0 in-vitro ADAAHN N[C@@H]1CSc2ccccc21 35761839 169258864 /nfs/dbraw/zinc/25/88/64/169258864.db2.gz DNIHSQRMUDUEQZ-SSDOTTSWSA-N 0 3 151.234 1.792 50 0 ADAAHN N[C@@H]1C[C@@]1(F)c1ccccc1 13584952 169258903 /nfs/dbraw/zinc/25/89/03/169258903.db2.gz UJTQURLMCYMANH-RKDXNWHRSA-N 0 3 151.184 1.582 50 0 ADAAHN N[C@@H]1C[C@]1(F)c1ccccc1 13584960 169259482 /nfs/dbraw/zinc/25/94/82/169259482.db2.gz UJTQURLMCYMANH-BDAKNGLRSA-N 0 3 151.184 1.582 50 0 in-vivo ADAAHN N[C@H](CCO)c1ccccc1F 4037458 169264745 /nfs/dbraw/zinc/26/47/45/169264745.db2.gz KPRDDNOUZSPGDK-SECBINFHSA-N 0 3 169.199 1.208 50 0 in-vitro ADAAHN N[C@H](CCO)c1ccnc(Cl)c1 83276797 169264794 /nfs/dbraw/zinc/26/47/94/169264794.db2.gz KSARUZNRHFDZMO-SSDOTTSWSA-N 0 3 186.642 1.117 50 0 ADAAHN N[C@H](CCO)c1ccccc1Cl 2530249 169265007 /nfs/dbraw/zinc/26/50/07/169265007.db2.gz MJTCBVJNSSTRIS-SECBINFHSA-N 0 3 185.654 1.722 50 0 in-vitro ADAAHN N[C@H](CCO)c1ccc(F)cc1F 44232632 169265014 /nfs/dbraw/zinc/26/50/14/169265014.db2.gz NYJUMGOILSWHAV-SECBINFHSA-N 0 3 187.189 1.347 50 0 ADAAHN N[C@H](CCO)c1ccsc1 4037688 169265118 /nfs/dbraw/zinc/26/51/18/169265118.db2.gz IBCAXZDSJMQRKQ-SSDOTTSWSA-N 0 3 157.238 1.130 50 0 ADAAHN N[C@H](CF)c1ccccc1 20285796 169265248 /nfs/dbraw/zinc/26/52/48/169265248.db2.gz KSWGCLOZHMSHGB-MRVPVSSYSA-N 0 3 139.173 1.656 50 0 in-vitro ADAAHN N[C@H](CCO)c1cccs1 4037272 169265450 /nfs/dbraw/zinc/26/54/50/169265450.db2.gz OQMOVOFGDQVPQM-ZCFIWIBFSA-N 0 3 157.238 1.130 50 0 in-vitro ADAAHN N[C@H](CF)c1ccc(F)cc1 20285851 169265530 /nfs/dbraw/zinc/26/55/30/169265530.db2.gz YOYLKDHQGZBJMV-MRVPVSSYSA-N 0 3 157.163 1.795 50 0 in-vitro ADAAHN N[C@H](CO)c1ccc2ccccc2c1 6658338 169266547 /nfs/dbraw/zinc/26/65/47/169266547.db2.gz WUEUHTILFFVPQH-GFCCVEGCSA-N 0 3 187.242 1.832 50 0 in-vitro ADAAHN N[C@H](CO)c1ccccc1Cl 34384599 169266627 /nfs/dbraw/zinc/26/66/27/169266627.db2.gz HALZSHRJUMADMG-MRVPVSSYSA-N 0 3 171.627 1.332 50 0 in-vitro ADAAHN N[C@H](CO)c1cc(F)c(F)c(F)c1 62720601 169266688 /nfs/dbraw/zinc/26/66/88/169266688.db2.gz HHEXZBORTSEZEF-SSDOTTSWSA-N 0 3 191.152 1.096 50 0 in-vitro ADAAHN N[C@H](CO)c1ccc(Cl)c(F)c1 49808714 169266781 /nfs/dbraw/zinc/26/67/81/169266781.db2.gz BLNCONOUQXEUCP-MRVPVSSYSA-N 0 3 189.617 1.471 50 0 in-vitro ADAAHN N[C@H](CO)c1ccc(F)c(Cl)c1 22112729 169266857 /nfs/dbraw/zinc/26/68/57/169266857.db2.gz CYZCJADBZVABTN-MRVPVSSYSA-N 0 3 189.617 1.471 50 0 ADAAHN N[C@H](CO)c1ccc(Cl)cc1 12404648 169267019 /nfs/dbraw/zinc/26/70/19/169267019.db2.gz AJASJZNNGLIKBY-MRVPVSSYSA-N 0 3 171.627 1.332 50 0 in-vitro ADAAHN N[C@H](CO)c1cccc(Cl)c1 38124674 169267293 /nfs/dbraw/zinc/26/72/93/169267293.db2.gz HLXHAXFWWGYXQW-MRVPVSSYSA-N 0 3 171.627 1.332 50 0 in-vitro ADAAHN N[C@H](CO)c1cccc(Cl)c1F 72197655 169267311 /nfs/dbraw/zinc/26/73/11/169267311.db2.gz TUGSNFQSUXFGGZ-SSDOTTSWSA-N 0 3 189.617 1.471 50 0 in-vitro ADAAHN N[C@H](Cc1ccccn1)c1cccnc1 36890031 169267572 /nfs/dbraw/zinc/26/75/72/169267572.db2.gz UBMCONSRKGUOFH-GFCCVEGCSA-N 0 3 199.257 1.719 50 0 in-vitro ADAAHN N[C@H](Cc1ccccc1)c1nc[nH]n1 42040882 169268400 /nfs/dbraw/zinc/26/84/00/169268400.db2.gz AXMNKOLZLQLXHC-SECBINFHSA-N 0 3 188.234 1.047 50 0 ADAAHN N[C@H](Cc1ccccc1)c1nnc[nH]1 42040882 169268402 /nfs/dbraw/zinc/26/84/02/169268402.db2.gz AXMNKOLZLQLXHC-SECBINFHSA-N 0 3 188.234 1.047 50 0 ADAAHN N[C@H](c1ccccn1)C1CC1 17787000 169269309 /nfs/dbraw/zinc/26/93/09/169269309.db2.gz PFYIHZIVTALTCS-VIFPVBQESA-N 0 3 148.209 1.491 50 0 in-vitro ADAAHN N[C@H](c1nccs1)C1CC1 41059449 169269404 /nfs/dbraw/zinc/26/94/04/169269404.db2.gz VPWQNPNTMBITDU-LURJTMIESA-N 0 3 154.238 1.553 50 0 ADAAHN N[C@H](c1ccccc1)[C@@H]1CCCO1 19415812 169269490 /nfs/dbraw/zinc/26/94/90/169269490.db2.gz UUDKCSVNTDZTBA-WDEREUQCSA-N 0 3 177.247 1.865 50 0 in-vitro ADAAHN N[C@H](Cn1ccnc1)c1ccccc1 38192800 169269638 /nfs/dbraw/zinc/26/96/38/169269638.db2.gz NYQHWEIQMDYXSR-LLVKDONJSA-N 0 3 187.246 1.583 50 0 ADAAHN N[C@H](Cn1cccn1)c1ccccc1 106425 169269674 /nfs/dbraw/zinc/26/96/74/169269674.db2.gz WFAQXOGGRSONDK-LLVKDONJSA-N 0 3 187.246 1.583 50 0 ADAAHN N[C@H](c1cccs1)C1(CO)CCC1 259588699 169270053 /nfs/dbraw/zinc/27/00/53/169270053.db2.gz WNIGKMOZOAOZOL-SECBINFHSA-N 0 3 197.303 1.911 50 0 ADAAHN N[C@H](c1ccccc1)[C@H]1CCCO1 19415816 169270087 /nfs/dbraw/zinc/27/00/87/169270087.db2.gz UUDKCSVNTDZTBA-GHMZBOCLSA-N 0 3 177.247 1.865 50 0 in-vitro ADAAHN N[C@H](c1ccc(F)cn1)C1CC1 78677781 169270182 /nfs/dbraw/zinc/27/01/82/169270182.db2.gz HECWTXZEVURLRJ-VIFPVBQESA-N 0 3 166.199 1.631 50 0 ADAAHN N[C@H](c1cccnc1F)C1CC1 95674953 169270308 /nfs/dbraw/zinc/27/03/08/169270308.db2.gz LZMSTFZUKRNAMZ-QMMMGPOBSA-N 0 3 166.199 1.631 50 0 ADAAHN N[C@H](c1ncccc1F)C1CC1 83574310 169270348 /nfs/dbraw/zinc/27/03/48/169270348.db2.gz QYLKMQBCYVTHLT-QMMMGPOBSA-N 0 3 166.199 1.631 50 0 ADAAHN N[C@H]1C=Cc2ccccc2[C@@H]1O 71772107 169270521 /nfs/dbraw/zinc/27/05/21/169270521.db2.gz MFGKAKVGEHDXSZ-UWVGGRQHSA-N 0 3 161.204 1.074 50 0 ADAAHN N[C@H]1CC(=O)N(CC2CCCCC2)C1 35679552 169270552 /nfs/dbraw/zinc/27/05/52/169270552.db2.gz MIZGPIULAZEXSR-JTQLQIEISA-N 0 3 196.294 1.126 50 0 ADAAHN N[C@H]1CC(=O)c2sccc21 1650892 169270972 /nfs/dbraw/zinc/27/09/72/169270972.db2.gz YQMHSDHUZPPMDS-YFKPBYRVSA-N 0 3 153.206 1.334 50 0 ADAAHN N[C@H]1CC(=O)N(C2CCCCCC2)C1 35679833 169271123 /nfs/dbraw/zinc/27/11/23/169271123.db2.gz PDQXIDMSDPYBSB-VIFPVBQESA-N 0 3 196.294 1.269 50 0 ADAAHN N[C@H]1CC(=O)c2cc3c(cc21)OCO3 1407060 169271228 /nfs/dbraw/zinc/27/12/28/169271228.db2.gz FRNMZNQQBWWSHK-ZETCQYMHSA-N 0 3 191.186 1.002 50 0 ADAAHN N[C@H]1CC(=O)Nc2ccccc21 19089959 169271257 /nfs/dbraw/zinc/27/12/57/169271257.db2.gz DLABPBKCFXRHPA-ZETCQYMHSA-N 0 3 162.192 1.029 50 0 ADAAHN N[C@H]1CC(=O)c2ccccc21 57935299 169271445 /nfs/dbraw/zinc/27/14/45/169271445.db2.gz HNXHMCTUYDVMNC-QMMMGPOBSA-N 0 3 147.177 1.273 50 0 in-vitro ADAAHN N[C@H]1CCC(=O)c2ccccc21 34140081 169271468 /nfs/dbraw/zinc/27/14/68/169271468.db2.gz ZIKUGMFMPBBBDM-VIFPVBQESA-N 0 3 161.204 1.663 50 0 ADAAHN N[C@H]1CCCN(C2CCCCC2)C1=O 70061721 169272381 /nfs/dbraw/zinc/27/23/81/169272381.db2.gz USFPMJJSKRRNPR-JTQLQIEISA-N 0 3 196.294 1.269 50 0 in-vitro ADAAHN N[C@H]1CCCOc2c(F)cccc21 34974439 169273046 /nfs/dbraw/zinc/27/30/46/169273046.db2.gz RABQNHWEZGFKCN-VIFPVBQESA-N 0 3 181.210 1.998 50 0 in-vitro ADAAHN N[C@H]1CCCc2cccnc21 20440427 169273055 /nfs/dbraw/zinc/27/30/55/169273055.db2.gz JQGOUNFVDYUKMM-QMMMGPOBSA-N 0 3 148.209 1.418 50 0 in-vitro ADAAHN N[C@H]1CCCOc2cc(F)ccc21 62566853 169273330 /nfs/dbraw/zinc/27/33/30/169273330.db2.gz BJCYFFSBGOZDJK-VIFPVBQESA-N 0 3 181.210 1.998 50 0 in-vitro ADAAHN N[C@H]1CCCOc2ccc(F)cc21 19408224 169273358 /nfs/dbraw/zinc/27/33/58/169273358.db2.gz HUSRDWFFGZCVCI-VIFPVBQESA-N 0 3 181.210 1.998 50 0 in-vitro ADAAHN N[C@H]1CCCc2occc21 13999057 169274995 /nfs/dbraw/zinc/27/49/95/169274995.db2.gz UDDVUZXMEMNBBT-ZETCQYMHSA-N 0 3 137.182 1.616 50 0 in-vitro ADAAHN N[C@H]1CCCc2oncc21 40449125 169275065 /nfs/dbraw/zinc/27/50/65/169275065.db2.gz YBXHLDUQMNMWOM-LURJTMIESA-N 0 3 138.170 1.011 50 0 ADAAHN N[C@H]1CCOc2c(F)ccc(F)c21 70819620 169275255 /nfs/dbraw/zinc/27/52/55/169275255.db2.gz ONHGXVMUVYBWQO-ZETCQYMHSA-N 0 3 185.173 1.747 50 0 ADAAHN N[C@H]1CCOc2c(F)cccc21 16082970 169275356 /nfs/dbraw/zinc/27/53/56/169275356.db2.gz HXACNHXAKSMYNU-QMMMGPOBSA-N 0 3 167.183 1.608 50 0 in-vitro ADAAHN N[C@H]1CCc2cccc(F)c2NC1=O 36533738 169275661 /nfs/dbraw/zinc/27/56/61/169275661.db2.gz XFQSXISBXFUHEE-QMMMGPOBSA-N 0 3 194.209 1.038 50 0 ADAAHN N[C@H]1CCOc2cc3c(cc21)OCO3 36928653 169275744 /nfs/dbraw/zinc/27/57/44/169275744.db2.gz WVDGCAFJUJGSGF-ZETCQYMHSA-N 0 3 193.202 1.198 50 0 ADAAHN N[C@H]1CCOc2cc(F)c(F)cc21 95638868 169275758 /nfs/dbraw/zinc/27/57/58/169275758.db2.gz GOQOIXARHKVMLS-QMMMGPOBSA-N 0 3 185.173 1.747 50 0 ADAAHN N[C@H]1CCOc2cc(F)cc(F)c21 54931967 169275877 /nfs/dbraw/zinc/27/58/77/169275877.db2.gz ZJGYMNXLPZADME-ZETCQYMHSA-N 0 3 185.173 1.747 50 0 ADAAHN [NH3+][C@H]1CCc2cc([O-])cc(F)c21 211710695 169275914 /nfs/dbraw/zinc/27/59/14/169275914.db2.gz NRXRCMFFBMSROQ-QMMMGPOBSA-N 0 3 167.183 1.477 50 0 ADAAHN N[C@H]1CCc2c(F)ccc(F)c21 42405113 169275919 /nfs/dbraw/zinc/27/59/19/169275919.db2.gz MREJFNFNYNZXOJ-QMMMGPOBSA-N 0 3 169.174 1.911 50 0 ADAAHN N[C@H]1CCOc2ccccc21 3899146 169275922 /nfs/dbraw/zinc/27/59/22/169275922.db2.gz LCOFMNJNNXWKOC-QMMMGPOBSA-N 0 3 149.193 1.469 50 0 in-vitro ADAAHN N[C@H]1CCOc2ccc(F)cc21 16082988 169276083 /nfs/dbraw/zinc/27/60/83/169276083.db2.gz WVQYSVLMDHXHOV-QMMMGPOBSA-N 0 3 167.183 1.608 50 0 in-vitro ADAAHN N[C@H]1CCOc2c1ccc(F)c2F 62611246 169276175 /nfs/dbraw/zinc/27/61/75/169276175.db2.gz RWFFMOBPPRECAW-ZETCQYMHSA-N 0 3 185.173 1.747 50 0 ADAAHN N[C@H]1CCc2ccc(F)c(F)c21 115344501 169276225 /nfs/dbraw/zinc/27/62/25/169276225.db2.gz DAURVHMJENUGCM-ZETCQYMHSA-N 0 3 169.174 1.911 50 0 ADAAHN N[C@H]1CCOc2cc(F)ccc21 64034154 169276462 /nfs/dbraw/zinc/27/64/62/169276462.db2.gz UMQCCSDLCJERPE-QMMMGPOBSA-N 0 3 167.183 1.608 50 0 in-vitro ADAAHN N[C@H]1COc2ccccc21 8699618 169276522 /nfs/dbraw/zinc/27/65/22/169276522.db2.gz PLCGAGSBVAGXMP-ZETCQYMHSA-N 0 3 135.166 1.079 50 0 in-vitro ADAAHN N[C@H]1COCO[C@H]1c1ccccc1 34108668 169276539 /nfs/dbraw/zinc/27/65/39/169276539.db2.gz KNURWXWPWSONGI-UWVGGRQHSA-N 0 3 179.219 1.059 50 0 ADAAHN N[C@H]1COc2ccc(Cl)cc21 8699620 169276646 /nfs/dbraw/zinc/27/66/46/169276646.db2.gz YAWYQNCCQCICHI-ZETCQYMHSA-N 0 3 169.611 1.732 50 0 in-vitro ADAAHN N[C@H]1CCc2cccnc21 25920683 169276684 /nfs/dbraw/zinc/27/66/84/169276684.db2.gz VUJXLKVRHHCKDR-ZETCQYMHSA-N 0 3 134.182 1.028 50 0 ADAAHN N[C@H]1CSc2ccccc21 35761841 169276704 /nfs/dbraw/zinc/27/67/04/169276704.db2.gz DNIHSQRMUDUEQZ-ZETCQYMHSA-N 0 3 151.234 1.792 50 0 ADAAHN N[C@H]1COCc2ccccc21 20972013 169276728 /nfs/dbraw/zinc/27/67/28/169276728.db2.gz BDYWBOBBXXDXHU-VIFPVBQESA-N 0 3 149.193 1.217 50 0 in-vitro ADAAHN N[C@H]1COc2ccc(F)cc21 8699622 169276797 /nfs/dbraw/zinc/27/67/97/169276797.db2.gz YSCBVVODVORHGP-ZETCQYMHSA-N 0 3 153.156 1.218 50 0 in-vitro ADAAHN N[C@H]1COCO[C@@H]1c1ccccc1 34108666 169276822 /nfs/dbraw/zinc/27/68/22/169276822.db2.gz KNURWXWPWSONGI-VHSXEESVSA-N 0 3 179.219 1.059 50 0 ADAAHN N[C@H]1COc2cc(Cl)ccc21 82703983 169277084 /nfs/dbraw/zinc/27/70/84/169277084.db2.gz PGCHRYGLCNSOGH-ZETCQYMHSA-N 0 3 169.611 1.732 50 0 in-vitro ADAAHN N[C@H]1COc2c(Cl)cccc21 8699629 169277108 /nfs/dbraw/zinc/27/71/08/169277108.db2.gz JMNUJABIUFDNFZ-ZETCQYMHSA-N 0 3 169.611 1.732 50 0 in-vitro ADAAHN N[C@H]1COc2cc(F)cc(F)c21 54931990 169277159 /nfs/dbraw/zinc/27/71/59/169277159.db2.gz WFBUASGHSSOTLV-LURJTMIESA-N 0 3 171.146 1.357 50 0 in-vitro ADAAHN N[C@H]1COc2cccc(Cl)c21 91691795 169277392 /nfs/dbraw/zinc/27/73/92/169277392.db2.gz JQGZTFSBYXGAEC-LURJTMIESA-N 0 3 169.611 1.732 50 0 in-vitro ADAAHN N[C@H]1COc2cccc(F)c21 75882302 169277445 /nfs/dbraw/zinc/27/74/45/169277445.db2.gz AQQJRPFPRCBKNR-LURJTMIESA-N 0 3 153.156 1.218 50 0 in-vitro ADAAHN N[C@H]1COc2c(F)cccc21 8699631 169277473 /nfs/dbraw/zinc/27/74/73/169277473.db2.gz RMYMQTQTLUJTIX-ZETCQYMHSA-N 0 3 153.156 1.218 50 0 ADAAHN N[C@H]1COc2cc(F)ccc21 75882303 169277588 /nfs/dbraw/zinc/27/75/88/169277588.db2.gz VPNZYZSGRZXDBR-ZETCQYMHSA-N 0 3 153.156 1.218 50 0 ADAAHN N[C@H]1C[C@@]1(F)c1ccccc1 13559955 169278804 /nfs/dbraw/zinc/27/88/04/169278804.db2.gz UJTQURLMCYMANH-DTWKUNHWSA-N 0 3 151.184 1.582 50 0 in-vivo ADAAHN N[C@H]1C[C@]1(F)c1ccccc1 13559954 169280038 /nfs/dbraw/zinc/28/00/38/169280038.db2.gz UJTQURLMCYMANH-IUCAKERBSA-N 0 3 151.184 1.582 50 0 in-vivo ADAAHN N[C@H]1c2ccccc2C[C@H]1F 80026968 169280915 /nfs/dbraw/zinc/28/09/15/169280915.db2.gz MPZMJRRSNZFFKP-BDAKNGLRSA-N 0 3 151.184 1.581 50 0 in-vitro ADAAHN Nc1c[nH]c2ccncc12 95929382 169284232 /nfs/dbraw/zinc/28/42/32/169284232.db2.gz PVXULIOPYOMGME-UHFFFAOYSA-N 0 3 133.154 1.145 50 0 in-vitro ADAAHN Nc1cc(N)c(Br)cn1 45028259 169287543 /nfs/dbraw/zinc/28/75/43/169287543.db2.gz GNOTUWYODYTQCO-UHFFFAOYSA-N 0 3 188.028 1.009 50 0 in-vitro ADAAHN Nc1ccc2c(c1)CN(C1CC1)C2 11731033 169294748 /nfs/dbraw/zinc/29/47/48/169294748.db2.gz RWXUITQPIFGGEA-UHFFFAOYSA-N 0 3 174.247 1.747 50 0 ADAAHN Nc1ccc2nc(CCCO)[nH]c2c1 4256155 169295808 /nfs/dbraw/zinc/29/58/08/169295808.db2.gz BVNWGDZNXNWEIB-UHFFFAOYSA-N 0 3 191.234 1.070 50 0 in-vitro ADAAHN Nc1cccc(N2CCCC2)n1 70451335 169296456 /nfs/dbraw/zinc/29/64/56/169296456.db2.gz AZTWWODOQNTPHH-UHFFFAOYSA-N 0 3 163.224 1.264 50 0 ADAAHN Nc1cccc2c1CN(C1CC1)C2 11730925 169297637 /nfs/dbraw/zinc/29/76/37/169297637.db2.gz BTCXFXOOPSRUDX-UHFFFAOYSA-N 0 3 174.247 1.747 50 0 in-vitro ADAAHN Nc1ccnc(C2CC2)c1 18899204 169299360 /nfs/dbraw/zinc/29/93/60/169299360.db2.gz POBRHBKAXUQOGD-UHFFFAOYSA-N 0 3 134.182 1.541 50 0 ADAAHN Nc1ccnc(C2CCC2)c1 44118300 169299641 /nfs/dbraw/zinc/29/96/41/169299641.db2.gz MOCNNCUFQABJNB-UHFFFAOYSA-N 0 3 148.209 1.931 50 0 ADAAHN Nc1ccncc1OC(F)F 255187343 169300216 /nfs/dbraw/zinc/30/02/16/169300216.db2.gz CWGTZLVWIZHUBG-UHFFFAOYSA-N 0 3 160.123 1.265 50 0 ADAAHN Nc1ccnc2cc[nH]c12 34411946 169300282 /nfs/dbraw/zinc/30/02/82/169300282.db2.gz MNDKWHJWSWYUKL-UHFFFAOYSA-N 0 3 133.154 1.145 50 0 in-vitro ADAAHN Nc1ccnc2ccccc12 4202478 169300582 /nfs/dbraw/zinc/30/05/82/169300582.db2.gz FQYRLEXKXQRZDH-UHFFFAOYSA-N 0 3 144.177 1.817 50 0 in-vitro ADAAHN Nc1ccncc1-c1ccncc1 47212429 169300694 /nfs/dbraw/zinc/30/06/94/169300694.db2.gz KTXOCBWQPQKDNK-UHFFFAOYSA-N 0 3 171.203 1.726 50 0 ADAAHN Nc1ccncc1OC(F)(F)F 90557645 169301117 /nfs/dbraw/zinc/30/11/17/169301117.db2.gz QVXXNMHZXMHXJZ-UHFFFAOYSA-N 0 3 178.113 1.562 50 0 in-vitro ADAAHN Nc1ccncc1C(F)(F)F 19735127 169301190 /nfs/dbraw/zinc/30/11/90/169301190.db2.gz DYAGVPKVELUYPJ-UHFFFAOYSA-N 0 3 162.114 1.683 50 0 in-vitro ADAAHN Nc1cnc2n1CCCCC2 100647392 169301871 /nfs/dbraw/zinc/30/18/71/169301871.db2.gz NIXOJBVQTSZOTA-UHFFFAOYSA-N 0 3 151.213 1.192 50 0 ADAAHN Nc1cnc2ccccc2c1N 4202917 169302043 /nfs/dbraw/zinc/30/20/43/169302043.db2.gz UTOMICFLROGMAE-UHFFFAOYSA-N 0 3 159.192 1.399 50 0 ADAAHN Nc1c[nH]cc2ccnc1-2 89220883 169303032 /nfs/dbraw/zinc/30/30/32/169303032.db2.gz DYPBKULODJSIHW-UHFFFAOYSA-N 0 3 133.154 1.145 50 0 in-vitro ADAAHN Nc1cncc2cc[nH]c12 89220883 169303033 /nfs/dbraw/zinc/30/30/33/169303033.db2.gz DYPBKULODJSIHW-UHFFFAOYSA-N 0 3 133.154 1.145 50 0 in-vitro ADAAHN Nc1nc2cc(F)c(Cl)cc2[nH]1 66338800 169306466 /nfs/dbraw/zinc/30/64/66/169306466.db2.gz BLXGHUSEUDLUBK-UHFFFAOYSA-N 0 3 185.589 1.938 50 0 ADAAHN Nc1nc2cc(Cl)c(F)cc2[nH]1 66338800 169306467 /nfs/dbraw/zinc/30/64/67/169306467.db2.gz BLXGHUSEUDLUBK-UHFFFAOYSA-N 0 3 185.589 1.938 50 0 ADAAHN Nc1nc2c(s1)CCC[C@@H]2N 83117079 169306580 /nfs/dbraw/zinc/30/65/80/169306580.db2.gz SQZLNUUHMZTQKE-BYPYZUCNSA-N 0 3 169.253 1.061 50 0 ADAAHN 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COc1ccccc1[C@@H](CN)N(C)C 19361938 171034367 /nfs/dbraw/zinc/03/43/67/171034367.db2.gz ZRTQZYSQNJLSRJ-SNVBAGLBSA-N 0 3 194.278 1.257 50 0 in-vitro ADAAHN Cc1ccccc1NC(=O)[C@@H](C)N 19505326 171034453 /nfs/dbraw/zinc/03/44/53/171034453.db2.gz BEXOMEKJRGSLNS-MRVPVSSYSA-N 0 3 178.235 1.281 50 0 in-vitro ADAAHN Cc1ccccc1NC(=O)C(C)(C)N 19672518 171034908 /nfs/dbraw/zinc/03/49/08/171034908.db2.gz BBNSINUOQRIVEG-UHFFFAOYSA-N 0 3 192.262 1.671 50 0 ADAAHN CCCN(CCC)C(=O)C(C)(C)N 19672510 171035059 /nfs/dbraw/zinc/03/50/59/171035059.db2.gz MLDOYXUPRNJIBQ-UHFFFAOYSA-N 0 3 186.299 1.372 50 0 ADAAHN c1cnc([C@@H]2CCCCN2)cn1 19686848 171035120 /nfs/dbraw/zinc/03/51/20/171035120.db2.gz XOVVGXSUMIPXJB-QMMMGPOBSA-N 0 3 163.224 1.291 50 0 ADAAHN c1cnc([C@H]2CCCCN2)cn1 19686850 171035473 /nfs/dbraw/zinc/03/54/73/171035473.db2.gz XOVVGXSUMIPXJB-MRVPVSSYSA-N 0 3 163.224 1.291 50 0 ADAAHN COc1ccccc1[C@@H](N)CCO 19784043 171036023 /nfs/dbraw/zinc/03/60/23/171036023.db2.gz KWPWDLVVJZLPSZ-VIFPVBQESA-N 0 3 181.235 1.077 50 0 ADAAHN NC(=O)c1ccc(CNC2CC2)cc1 19806422 171036029 /nfs/dbraw/zinc/03/60/29/171036029.db2.gz WDUNEPWIKGTGMV-UHFFFAOYSA-N 0 3 190.246 1.038 50 0 in-vitro ADAAHN CCN(CC)[C@@H](CN)c1ccco1 19735623 171036080 /nfs/dbraw/zinc/03/60/80/171036080.db2.gz XIBTZZUXZNNSTP-VIFPVBQESA-N 0 3 182.267 1.621 50 0 in-vitro ADAAHN CC1(C)COC(C)(C)CN1 20269151 171038694 /nfs/dbraw/zinc/03/86/94/171038694.db2.gz KBOKGIUEKHLMQJ-UHFFFAOYSA-N 0 3 143.230 1.163 50 0 in-vitro ADAAHN NC1(c2ccccn2)CC1 20445504 171039514 /nfs/dbraw/zinc/03/95/14/171039514.db2.gz HRVLXTZHPZXHTR-UHFFFAOYSA-N 0 3 134.182 1.029 50 0 in-vitro ADAAHN c1cncc(CNC2=NCCS2)c1 20586483 171040297 /nfs/dbraw/zinc/04/02/97/171040297.db2.gz VBDMSARZKWIPJQ-UHFFFAOYSA-N 0 3 193.275 1.274 50 0 in-vitro ADAAHN Oc1cccc2c1CCNC2 20940934 171040566 /nfs/dbraw/zinc/04/05/66/171040566.db2.gz OMZHCCXUVSEGAD-UHFFFAOYSA-N 0 3 149.193 1.038 50 0 in-vitro ADAAHN CCOC(=O)C[C@@H](N)c1ccncc1 20577672 171040673 /nfs/dbraw/zinc/04/06/73/171040673.db2.gz SXUSVQSWWDQQHB-SECBINFHSA-N 0 3 194.234 1.035 50 0 in-vitro ADAAHN Oc1cccc(CNC2CC2)c1 22171615 171041753 /nfs/dbraw/zinc/04/17/53/171041753.db2.gz SIJJRPGHOJKDOF-UHFFFAOYSA-N 0 3 163.220 1.644 50 0 in-vitro ADAAHN Cc1ccccc1[C@H](N)CN(C)C 22564648 171042686 /nfs/dbraw/zinc/04/26/86/171042686.db2.gz YJNHBORXLCKJPS-LLVKDONJSA-N 0 3 178.279 1.556 50 0 ADAAHN Cc1ccccc1[C@@H](N)CN(C)C 22564652 171042923 /nfs/dbraw/zinc/04/29/23/171042923.db2.gz YJNHBORXLCKJPS-NSHDSACASA-N 0 3 178.279 1.556 50 0 ADAAHN c1c[nH]c(CNC2CCCCC2)n1 22861603 171043251 /nfs/dbraw/zinc/04/32/51/171043251.db2.gz OTQROSKYDKTUOS-UHFFFAOYSA-N 0 3 179.267 1.832 50 0 ADAAHN Cc1ccnc(N)c1C 26145526 171044223 /nfs/dbraw/zinc/04/42/23/171044223.db2.gz GJHFAHVMZHRUFR-UHFFFAOYSA-N 0 3 122.171 1.281 50 0 ADAAHN NCc1ccc2cc[nH]c2n1 26461409 171045090 /nfs/dbraw/zinc/04/50/90/171045090.db2.gz VDXMZLDXEZZTHE-UHFFFAOYSA-N 0 3 147.181 1.022 50 0 in-vitro ADAAHN Cc1ccc2[nH]cc(C(=N)NO)c2c1 26895473 171045960 /nfs/dbraw/zinc/04/59/60/171045960.db2.gz UCJXABGGKWKYDB-UHFFFAOYSA-N 0 3 189.218 1.780 50 0 ADAAHN CN(C)c1nc2ccc(N)cc2[nH]1 32500366 171050506 /nfs/dbraw/zinc/05/05/06/171050506.db2.gz GDIRRUCMINBFNR-UHFFFAOYSA-N 0 3 176.223 1.211 50 0 in-vitro ADAAHN Cc1ccnc([C@@H](C)N)c1 33414659 171050530 /nfs/dbraw/zinc/05/05/30/171050530.db2.gz YYIROKBEKIVBSZ-SSDOTTSWSA-N 0 3 136.198 1.410 50 0 in-vitro ADAAHN c1c[nH]c([C@@H]2CCCCN2)n1 32914990 171050770 /nfs/dbraw/zinc/05/07/70/171050770.db2.gz GJQDDUPLCDQOHZ-ZETCQYMHSA-N 0 3 151.213 1.224 50 0 in-vitro ADAAHN O[C@@H](CN1CCCC1)C(F)(F)F 32228566 171050865 /nfs/dbraw/zinc/05/08/65/171050865.db2.gz NFDYPZXRSNWUHC-LURJTMIESA-N 0 3 183.173 1.005 50 0 in-vitro ADAAHN NC1(c2ccccn2)CCCC1 33487356 171051549 /nfs/dbraw/zinc/05/15/49/171051549.db2.gz CEWYPUVVFAZZRX-UHFFFAOYSA-N 0 3 162.236 1.810 50 0 ADAAHN Cc1cccc([C@]2(C)CNCCO2)c1 147450185 344044215 /nfs/dbraw/zinc/04/42/15/344044215.db2.gz OIKYKRFMAZXFFY-LBPRGKRZSA-N 0 3 191.274 1.830 50 0 ADAAHN CN1CCc2c(N)cccc2C1 34240091 171053784 /nfs/dbraw/zinc/05/37/84/171053784.db2.gz OXWNTTVDTPIYRD-UHFFFAOYSA-N 0 3 162.236 1.257 50 0 in-vitro ADAAHN CC(=O)Nc1cccc2c1CCNC2 35276790 171058202 /nfs/dbraw/zinc/05/82/02/171058202.db2.gz BSMZGRFWKJDIHC-UHFFFAOYSA-N 0 3 190.246 1.291 50 0 in-vitro ADAAHN c1cc(CNC2CC2)co1 35572359 171059317 /nfs/dbraw/zinc/05/93/17/171059317.db2.gz LYZMLUGJUABKLU-UHFFFAOYSA-N 0 3 137.182 1.532 50 0 ADAAHN CC1(C)CO[C@H]2CCC[C@H]2N1 36672987 171061436 /nfs/dbraw/zinc/06/14/36/171061436.db2.gz IBRJSVLGZIAGHC-SFYZADRCSA-N 0 3 155.241 1.306 50 0 ADAAHN CC1(C)CO[C@@H]2CCC[C@H]2N1 36672986 171061441 /nfs/dbraw/zinc/06/14/41/171061441.db2.gz IBRJSVLGZIAGHC-HTQZYQBOSA-N 0 3 155.241 1.306 50 0 ADAAHN CC1(C)CO[C@H]2CCC[C@@H]2N1 36672985 171061498 /nfs/dbraw/zinc/06/14/98/171061498.db2.gz IBRJSVLGZIAGHC-YUMQZZPRSA-N 0 3 155.241 1.306 50 0 ADAAHN CC1(C)CO[C@@H]2CCC[C@@H]2N1 36672984 171061614 /nfs/dbraw/zinc/06/16/14/171061614.db2.gz IBRJSVLGZIAGHC-JGVFFNPUSA-N 0 3 155.241 1.306 50 0 ADAAHN CCN(CC)[C@@H]1CCCCC1=O 37332234 171064359 /nfs/dbraw/zinc/06/43/59/171064359.db2.gz UNWHEYKBHKVKGQ-SECBINFHSA-N 0 3 169.268 1.840 50 0 ADAAHN c1ccc(CN2CCC2)cc1 38540175 171070235 /nfs/dbraw/zinc/07/02/35/171070235.db2.gz DHKHRPLFCUZKQV-UHFFFAOYSA-N 0 3 147.221 1.892 50 0 ADAAHN Cc1ccnc(C)c1CN 39050175 171070992 /nfs/dbraw/zinc/07/09/92/171070992.db2.gz DMQOEKFRLIOZDU-UHFFFAOYSA-N 0 3 136.198 1.157 50 0 ADAAHN c1ccc(CC[C@H]2CNCCO2)cc1 40449287 171081011 /nfs/dbraw/zinc/08/10/11/171081011.db2.gz TXIWKJLQPACJEW-LBPRGKRZSA-N 0 3 191.274 1.608 50 0 ADAAHN c1ccc(CC[C@@H]2CNCCO2)cc1 40449285 171081045 /nfs/dbraw/zinc/08/10/45/171081045.db2.gz TXIWKJLQPACJEW-GFCCVEGCSA-N 0 3 191.274 1.608 50 0 ADAAHN NC1(c2nccs2)CCCC1 41059612 171082793 /nfs/dbraw/zinc/08/27/93/171082793.db2.gz CGOSXNDYZHUTJZ-UHFFFAOYSA-N 0 3 168.265 1.871 50 0 in-vitro ADAAHN CN(C)CCOc1ccc(F)cc1 41202304 171083456 /nfs/dbraw/zinc/08/34/56/171083456.db2.gz KUNDZNSXYFPGGA-UHFFFAOYSA-N 0 3 183.226 1.766 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ADAAHN COC(=O)[C@H]1CCCN1C1CCCC1 50048630 171095805 /nfs/dbraw/zinc/09/58/05/171095805.db2.gz KQAXCXNWYARQJT-SNVBAGLBSA-N 0 3 197.278 1.566 50 0 ADAAHN COC(=O)[C@@H]1CCCN1C1CCCC1 50048627 171096055 /nfs/dbraw/zinc/09/60/55/171096055.db2.gz KQAXCXNWYARQJT-JTQLQIEISA-N 0 3 197.278 1.566 50 0 ADAAHN NC1(c2cccs2)CC1 52902404 171098907 /nfs/dbraw/zinc/09/89/07/171098907.db2.gz VEOLNRLGRHDDCI-UHFFFAOYSA-N 0 3 139.223 1.696 50 0 in-vitro ADAAHN COc1ccc2[nH]c([C@@H](C)N)nc2c1 62152795 171102908 /nfs/dbraw/zinc/10/29/08/171102908.db2.gz OBQGRTNYBGWKKA-ZCFIWIBFSA-N 0 3 191.234 1.591 50 0 ADAAHN COc1ccc2[nH]c([C@H](C)N)nc2c1 62152794 171102984 /nfs/dbraw/zinc/10/29/84/171102984.db2.gz OBQGRTNYBGWKKA-LURJTMIESA-N 0 3 191.234 1.591 50 0 ADAAHN FC(F)(F)c1n[nH]c2c1CCNC2 40434629 171104091 /nfs/dbraw/zinc/10/40/91/171104091.db2.gz USWUQQKHXVZMAO-UHFFFAOYSA-N 0 3 191.156 1.074 50 0 ADAAHN c1c2c(cc3c1OCO3)CNC2 66054637 171104645 /nfs/dbraw/zinc/10/46/45/171104645.db2.gz LQOCMFGDZDNZAI-UHFFFAOYSA-N 0 3 163.176 1.019 50 0 in-vitro ADAAHN Cc1ccccc1C1(N)COC1 67802759 171104806 /nfs/dbraw/zinc/10/48/06/171104806.db2.gz GIYISTCWVITBTR-UHFFFAOYSA-N 0 3 163.220 1.179 50 0 ADAAHN NC1(c2ccc(F)cc2)COC1 67802749 171105130 /nfs/dbraw/zinc/10/51/30/171105130.db2.gz ZFYBRHUYNCEPPR-UHFFFAOYSA-N 0 3 167.183 1.010 50 0 in-vitro ADAAHN NC1(c2ccc(Cl)cc2)COC1 67173987 171105386 /nfs/dbraw/zinc/10/53/86/171105386.db2.gz FQUPJAVDXIORJK-UHFFFAOYSA-N 0 3 183.638 1.524 50 0 in-vitro ADAAHN CC(=O)Nc1ccccc1CN 70162332 171105596 /nfs/dbraw/zinc/10/55/96/171105596.db2.gz AQBIIRHDGPBWRV-UHFFFAOYSA-N 0 3 164.208 1.104 50 0 ADAAHN NC1(c2ccoc2)CC1 69947120 171105834 /nfs/dbraw/zinc/10/58/34/171105834.db2.gz VJMVHBXQPOWTTG-UHFFFAOYSA-N 0 3 123.155 1.227 50 0 ADAAHN C[S@@](=O)C[C@@H](N)c1ccccc1 71373316 171107099 /nfs/dbraw/zinc/10/70/99/171107099.db2.gz XYQCUGXQYRHLAX-SKDRFNHKSA-N 0 3 183.276 1.065 50 0 ADAAHN C[S@@](=O)C[C@H](N)c1ccccc1 71373313 171107590 /nfs/dbraw/zinc/10/75/90/171107590.db2.gz 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/nfs/dbraw/zinc/11/60/39/171116039.db2.gz DLDDQSZKSNFFLZ-MRVPVSSYSA-N 0 3 195.237 1.998 50 0 ADAAHN NC1(c2ccc(F)cn2)CC1 78676247 171121128 /nfs/dbraw/zinc/12/11/28/171121128.db2.gz GHCBVIGAJKYRNE-UHFFFAOYSA-N 0 3 152.172 1.169 50 0 in-vitro ADAAHN Cc1ccnc(C(C)(C)N)c1 82408348 171123457 /nfs/dbraw/zinc/12/34/57/171123457.db2.gz JREFPXGZGLRKDS-UHFFFAOYSA-N 0 3 150.225 1.584 50 0 ADAAHN COc1ccc2n[nH]c(CN)c2c1 82869684 171126452 /nfs/dbraw/zinc/12/64/52/171126452.db2.gz NPTNSGBJBPDCOQ-UHFFFAOYSA-N 0 3 177.207 1.030 50 0 in-vitro ADAAHN OC1(c2ccc(Cl)cc2)CNC1 83119882 171128708 /nfs/dbraw/zinc/12/87/08/171128708.db2.gz BARYTINEZPGMMC-UHFFFAOYSA-N 0 3 183.638 1.131 50 0 ADAAHN NCC1(F)CCCCC1 88189747 171133237 /nfs/dbraw/zinc/13/32/37/171133237.db2.gz AATBWVUULWNXOC-UHFFFAOYSA-N 0 3 131.194 1.618 50 0 in-vitro ADAAHN NCc1ccc2c(n1)CCCC2=O 95218347 171135959 /nfs/dbraw/zinc/13/59/59/171135959.db2.gz JQKHEKMMKSMRTE-UHFFFAOYSA-N 0 3 176.219 1.059 50 0 in-vitro ADAAHN NCc1ccc2c(n1)CCCC2 95097348 171136267 /nfs/dbraw/zinc/13/62/67/171136267.db2.gz OROUBOHYEHBANQ-UHFFFAOYSA-N 0 3 162.236 1.419 50 0 in-vitro ADAAHN c1ccc(CN2CCCOCC2)cc1 98178239 171142735 /nfs/dbraw/zinc/14/27/35/171142735.db2.gz UUHYDGKQWSEQEZ-UHFFFAOYSA-N 0 3 191.274 1.909 50 0 ADAAHN NCc1ccc2c(c1)CCC2=O 98095935 171142742 /nfs/dbraw/zinc/14/27/42/171142742.db2.gz NKZLQYZEZKVCSF-UHFFFAOYSA-N 0 3 161.204 1.274 50 0 in-vitro ADAAHN NCc1ccc2c(c1)CCCC2=O 98095973 171142833 /nfs/dbraw/zinc/14/28/33/171142833.db2.gz GQIOWVRKRFEYDW-UHFFFAOYSA-N 0 3 175.231 1.664 50 0 ADAAHN NCC(Cl)=C(Cl)Cl 98210116 171143092 /nfs/dbraw/zinc/14/30/92/171143092.db2.gz HFYXFTFJWIJPNH-UHFFFAOYSA-N 0 3 160.431 1.831 50 0 in-vitro ADAAHN COc1ccccc1[C@@H](CN)OC 43098983 171150145 /nfs/dbraw/zinc/15/01/45/171150145.db2.gz RVZYDOBAABDASN-SNVBAGLBSA-N 0 3 181.235 1.341 50 0 ADAAHN F[C@@H]1CNCCCC1(F)F 110916042 171153690 /nfs/dbraw/zinc/15/36/90/171153690.db2.gz IPYUDJFAFOFBEH-RXMQYKEDSA-N 0 3 153.147 1.343 50 0 ADAAHN COC(=O)[C@@H]1CCCN1CC1CC1 50050763 171155068 /nfs/dbraw/zinc/15/50/68/171155068.db2.gz FCMAUENYMFNXBR-VIFPVBQESA-N 0 3 183.251 1.034 50 0 ADAAHN COC(=O)[C@H]1CCCN1CC1CC1 50050766 171155298 /nfs/dbraw/zinc/15/52/98/171155298.db2.gz FCMAUENYMFNXBR-SECBINFHSA-N 0 3 183.251 1.034 50 0 ADAAHN NC[C@@H]1OCCc2sc(F)cc21 117868733 171155459 /nfs/dbraw/zinc/15/54/59/171155459.db2.gz SAADYZLXEVGUKG-LURJTMIESA-N 0 3 187.239 1.460 50 0 in-vitro ADAAHN NC[C@H]1OCCc2sc(F)cc21 117868735 171155551 /nfs/dbraw/zinc/15/55/51/171155551.db2.gz SAADYZLXEVGUKG-ZCFIWIBFSA-N 0 3 187.239 1.460 50 0 in-vitro ADAAHN OC[C@@H]1C[C@H](F)CN1C1CCCC1 306505904 171158084 /nfs/dbraw/zinc/15/80/84/171158084.db2.gz UQPKTMOXFPUTTE-WPRPVWTQSA-N 0 3 187.258 1.334 50 0 ADAAHN c1ccc(CN2CCCC2)nc1 4478322 171161501 /nfs/dbraw/zinc/16/15/01/171161501.db2.gz XLXANWGTOZKKAZ-UHFFFAOYSA-N 0 3 162.236 1.677 50 0 ADAAHN CC(C)C(=O)CCN(C)C 1621279 171161954 /nfs/dbraw/zinc/16/19/54/171161954.db2.gz ORZXLVOLYLGCSV-UHFFFAOYSA-N 0 3 143.230 1.163 50 0 ADAAHN CC(C)c1ccnc(CN)c1 82408341 171172240 /nfs/dbraw/zinc/17/22/40/171172240.db2.gz NVPVFJFYNGSUKP-UHFFFAOYSA-N 0 3 150.225 1.664 50 0 ADAAHN [O-]c1ccc(C2CC[NH2+]CC2)cc1F 82896040 171177169 /nfs/dbraw/zinc/17/71/69/171177169.db2.gz IERGXBBYHGFWCI-UHFFFAOYSA-N 0 3 195.237 1.998 50 0 ADAAHN BrC1=CCCNC1 216716090 171181476 /nfs/dbraw/zinc/18/14/76/171181476.db2.gz JPADVFNGNAIZMA-UHFFFAOYSA-N 0 3 162.030 1.259 50 0 in-vitro ADAAHN Cc1ccccc1OCCN(C)C 33397425 171184288 /nfs/dbraw/zinc/18/42/88/171184288.db2.gz MAAOCTAUJRPCTL-UHFFFAOYSA-N 0 3 179.263 1.935 50 0 ADAAHN CN(C)CCOc1ccc(O)cc1 34092228 171184293 /nfs/dbraw/zinc/18/42/93/171184293.db2.gz FEKLXZOYEQJIBC-UHFFFAOYSA-N 0 3 181.235 1.333 50 0 ADAAHN COc1ccccc1CN 164573 171188035 /nfs/dbraw/zinc/18/80/35/171188035.db2.gz PXJACNDVRNAFHD-UHFFFAOYSA-N 0 3 137.182 1.154 50 0 in-vitro ADAAHN c1c[nH]c(CNC2CCSCC2)n1 70621530 171194815 /nfs/dbraw/zinc/19/48/15/171194815.db2.gz CBCFORGPDAUIBP-UHFFFAOYSA-N 0 3 197.307 1.395 50 0 ADAAHN CC(C)=C(F)CN 98174951 171199750 /nfs/dbraw/zinc/19/97/50/171199750.db2.gz GOKXJURPRGXOKD-UHFFFAOYSA-N 0 3 103.140 1.209 50 0 ADAAHN Fc1cc(F)c2c(c1)CCNC2 44137613 171217897 /nfs/dbraw/zinc/21/78/97/171217897.db2.gz XJNWOYKUWYLBSL-UHFFFAOYSA-N 0 3 169.174 1.611 50 0 in-vitro ADAAHN CC(C)CC(=O)N1CCCN(C)CC1 20495785 171213614 /nfs/dbraw/zinc/21/36/14/171213614.db2.gz BSULAVARKJADIQ-UHFFFAOYSA-N 0 3 198.310 1.197 50 0 ADAAHN [O-]c1cc([C@@H]2CCC[NH2+]C2)ccc1F 214800769 344383301 /nfs/dbraw/zinc/38/33/01/344383301.db2.gz URQZWGHSARCCSY-SECBINFHSA-N 0 3 195.237 1.998 50 0 ADAAHN Cc1cc2c(c(N(C)C)n1)NCCC2 225393585 344480314 /nfs/dbraw/zinc/48/03/14/344480314.db2.gz BLPVMHIDANEBGA-UHFFFAOYSA-N 0 3 191.278 1.814 50 0 ADAAHN N[C@H]1c2ccccc2CC[C@H]1F 238673912 344818063 /nfs/dbraw/zinc/81/80/63/344818063.db2.gz BNAFJGMKSYBXFL-ZJUUUORDSA-N 0 3 165.211 1.971 50 0 ADAAHN NCc1cc(OC(F)F)ccc1F 238675846 344818071 /nfs/dbraw/zinc/81/80/71/344818071.db2.gz YERMTYDCXXCMKH-UHFFFAOYSA-N 0 3 191.152 1.886 50 0 ADAAHN COc1ccc2[nH]c(N)nc2c1 5424656 207350861 /nfs/dbraw/zinc/35/08/61/207350861.db2.gz FXFSGALQLLEBJD-UHFFFAOYSA-N 0 3 163.180 1.154 50 0 in-vitro ADAAHN N[C@H](CC1CCCC1)C(=O)NC1CC1 308485010 346306774 /nfs/dbraw/zinc/30/67/74/346306774.db2.gz MZKFMPPZIIXGEN-SNVBAGLBSA-N 0 3 196.294 1.173 50 0 ADAAHN CN(C)CCOc1ccc(F)cc1N 14629824 219805097 /nfs/dbraw/zinc/80/50/97/219805097.db2.gz DHAZPTCVKPVGAZ-UHFFFAOYSA-N 0 3 198.241 1.348 50 0 ADAAHN c1ccc(CNC[C@@H]2CCCO2)cc1 286308 351274661 /nfs/dbraw/zinc/27/46/61/351274661.db2.gz HKJDMUFGBWLGAV-LBPRGKRZSA-N 0 3 191.274 1.955 50 0 in-vitro ADAAHN C[C@@H]1NCCCS1 33876534 351432484 /nfs/dbraw/zinc/43/24/84/351432484.db2.gz KZWRWFXEEGOSCH-RXMQYKEDSA-N 0 3 117.217 1.059 50 0 ADAAHN c1ccc(CNCc2cnc[nH]2)cc1 35392856 351450400 /nfs/dbraw/zinc/45/04/00/351450400.db2.gz LSZMCCGXDXEWJW-UHFFFAOYSA-N 0 3 187.246 1.700 50 0 in-vitro ADAAHN CC[C@@H](C)NC(=O)[C@@H]1CCCCN1 19411101 351389619 /nfs/dbraw/zinc/38/96/19/351389619.db2.gz RHEQOXRQIHTPKP-BDAKNGLRSA-N 0 3 184.283 1.043 50 0 ADAAHN CC[C@@H](C)NC(=O)[C@H]1CCCCN1 19411105 351389624 /nfs/dbraw/zinc/38/96/24/351389624.db2.gz RHEQOXRQIHTPKP-RKDXNWHRSA-N 0 3 184.283 1.043 50 0 ADAAHN C[C@@H]1CN[C@@H]2CCCC[C@@H]2O1 37116999 351463492 /nfs/dbraw/zinc/46/34/92/351463492.db2.gz OBXYMHAJTBIDRM-HLTSFMKQSA-N 0 3 155.241 1.306 50 0 in-vitro ADAAHN OCC1(NCc2ccccc2)CCC1 82164179 351634104 /nfs/dbraw/zinc/63/41/04/351634104.db2.gz YJNPDPPLKBYCET-UHFFFAOYSA-N 0 3 191.274 1.691 50 0 in-vitro ADAAHN CCOc1cnccc1N 82046764 351634235 /nfs/dbraw/zinc/63/42/35/351634235.db2.gz QNDMDMFWRZOZEB-UHFFFAOYSA-N 0 3 138.170 1.063 50 0 ADAAHN Cc1ccc(N2CC[C@@H](N)C2=O)cc1 49647932 351549077 /nfs/dbraw/zinc/54/90/77/351549077.db2.gz DDDBJBMOAQKYFZ-SNVBAGLBSA-N 0 3 190.246 1.059 50 0 in-vitro ADAAHN C[C@@H]1CNC[C@]2(CCOC(C)(C)C2)O1 83472029 351645243 /nfs/dbraw/zinc/64/52/43/351645243.db2.gz IVGBCYBVACEZRK-MWLCHTKSSA-N 0 3 199.294 1.323 50 0 in-vitro ADAAHN COc1cccc([C@@H](N)CF)c1 107121954 325618600 /nfs/dbraw/zinc/61/86/00/325618600.db2.gz ZFPZCGDSODIWIJ-VIFPVBQESA-N 0 3 169.199 1.665 50 0 ADAAHN NCc1cccc(F)c1OC(F)F 157590875 325625025 /nfs/dbraw/zinc/62/50/25/325625025.db2.gz BUOXMGCLFIDKNH-UHFFFAOYSA-N 0 3 191.152 1.886 50 0 in-vitro ADAAHN Cc1ccc2c(c1)OC[C@@H]2N 82707537 325608152 /nfs/dbraw/zinc/60/81/52/325608152.db2.gz WJAHXDJJUGSXIA-QMMMGPOBSA-N 0 3 149.193 1.387 50 0 ADAAHN N[C@@H](Cc1ccncc1)c1ccccn1 83824949 325608796 /nfs/dbraw/zinc/60/87/96/325608796.db2.gz UQMVPPRIUNBEPG-NSHDSACASA-N 0 3 199.257 1.719 50 0 ADAAHN N[C@H](Cc1ccncc1)c1ccccn1 83824947 325608817 /nfs/dbraw/zinc/60/88/17/325608817.db2.gz UQMVPPRIUNBEPG-LLVKDONJSA-N 0 3 199.257 1.719 50 0 ADAAHN CC1(C)CNCc2ccoc2C1 84306992 325609473 /nfs/dbraw/zinc/60/94/73/325609473.db2.gz MNGRTYNRRYMNCE-UHFFFAOYSA-N 0 3 165.236 1.952 50 0 ADAAHN COc1cccc([C@H](N)C(C)C)n1 104524030 325617499 /nfs/dbraw/zinc/61/74/99/325617499.db2.gz HNLVCMISMOJDQK-SNVBAGLBSA-N 0 3 180.251 1.746 50 0 ADAAHN CC(C)(C)N[C@@H](O)c1cccc(O)c1 104474742 325617526 /nfs/dbraw/zinc/61/75/26/325617526.db2.gz FBLBTCSOWGAGBO-JTQLQIEISA-N 0 3 195.262 1.771 50 0 ADAAHN COc1cccc([C@H](N)C2CC2)n1 104523625 325617533 /nfs/dbraw/zinc/61/75/33/325617533.db2.gz RTQHNAXNVAPCDG-SNVBAGLBSA-N 0 3 178.235 1.500 50 0 ADAAHN COc1cccc([C@@H](N)C2CC2)n1 104669416 325617697 /nfs/dbraw/zinc/61/76/97/325617697.db2.gz RTQHNAXNVAPCDG-JTQLQIEISA-N 0 3 178.235 1.500 50 0 ADAAHN COc1cccc([C@@H](N)C(C)C)n1 104669409 325617742 /nfs/dbraw/zinc/61/77/42/325617742.db2.gz HNLVCMISMOJDQK-JTQLQIEISA-N 0 3 180.251 1.746 50 0 ADAAHN Cc1ccccc1[C@H](N)CF 107117560 325618579 /nfs/dbraw/zinc/61/85/79/325618579.db2.gz RKXCXOZFHQMEQG-SECBINFHSA-N 0 3 153.200 1.964 50 0 ADAAHN Fc1ccc2c(c1)OCCNC2 107121128 325618587 /nfs/dbraw/zinc/61/85/87/325618587.db2.gz MCVXZLUQBPRIOC-UHFFFAOYSA-N 0 3 167.183 1.308 50 0 in-vitro ADAAHN NCc1c[nH]c(=O)c2ccccc12 307280947 325640638 /nfs/dbraw/zinc/64/06/38/325640638.db2.gz ACMACVLGQJRPSL-UHFFFAOYSA-N 0 3 174.203 1.399 50 0 ADAAHN N[C@]1(c2ccccc2F)C[C@H](O)C1 536957147 325671838 /nfs/dbraw/zinc/67/18/38/325671838.db2.gz CAUMHWRINTWOCW-WKFQBHICSA-N 0 3 181.210 1.134 50 0 ADAAHN C[C@H](N)c1ccc(S(C)(=O)=O)cc1 154307 342928522 /nfs/dbraw/zinc/92/85/22/342928522.db2.gz XJAMLZUKCSRXAF-ZETCQYMHSA-N 0 3 199.275 1.110 50 0 in-vitro ADAAHN CN1CCC[C@@H]1c1cccnc1 1798 342923767 /nfs/dbraw/zinc/92/37/67/342923767.db2.gz SNICXCGAKADSCV-SNVBAGLBSA-N 0 3 162.236 1.848 50 0 biogenic,fda ADAAHN Cc1cccc(C)c1NC(=O)[C@H](C)N 2283 342923824 /nfs/dbraw/zinc/92/38/24/342923824.db2.gz BUJAGSGYPOAWEI-VIFPVBQESA-N 0 3 192.262 1.589 50 0 world ADAAHN COc1ccc2[nH]c(CN)cc2c1 12384 342924062 /nfs/dbraw/zinc/92/40/62/342924062.db2.gz UGMMLOHVKZGOJU-UHFFFAOYSA-N 0 3 176.219 1.635 50 0 in-vitro ADAAHN C[C@H]1O[C@@]2(CS1)CN1CCC2CC1 10164 342924180 /nfs/dbraw/zinc/92/41/80/342924180.db2.gz WUTYZMFRCNBCHQ-WCBMZHEXSA-N 0 3 199.319 1.560 50 0 fda ADAAHN C[C@H]1O[C@]2(CS1)CN1CCC2CC1 8699 342924277 /nfs/dbraw/zinc/92/42/77/342924277.db2.gz WUTYZMFRCNBCHQ-WPRPVWTQSA-N 0 3 199.319 1.560 50 0 in-man ADAAHN CN(C)CCC(=O)c1ccco1 36665 342924503 /nfs/dbraw/zinc/92/45/03/342924503.db2.gz JCGNZXDTKVRPCF-UHFFFAOYSA-N 0 3 167.208 1.414 50 0 ADAAHN CN1CCC[C@@H]1c1cccnc1N 40177 342924909 /nfs/dbraw/zinc/92/49/09/342924909.db2.gz IFQQQYVVFJFUMU-SECBINFHSA-N 0 3 177.251 1.431 50 0 biogenic,in-vitro ADAAHN CN1CCC(O)(c2ccccc2)CC1 50912 342924945 /nfs/dbraw/zinc/92/49/45/342924945.db2.gz JVMCZMQYJIRKRV-UHFFFAOYSA-N 0 3 191.274 1.600 50 0 in-vitro ADAAHN CN(C)C[C@@H]1CCCCC1=O 133297 342927633 /nfs/dbraw/zinc/92/76/33/342927633.db2.gz QDHLEFBSGUGHCL-QMMMGPOBSA-N 0 3 155.241 1.307 50 0 in-vitro ADAAHN CN(C)C[C@H]1CCCCC1=O 133259 342927785 /nfs/dbraw/zinc/92/77/85/342927785.db2.gz QDHLEFBSGUGHCL-MRVPVSSYSA-N 0 3 155.241 1.307 50 0 in-vitro ADAAHN CC(C)Oc1ccccc1CN 153924 342928518 /nfs/dbraw/zinc/92/85/18/342928518.db2.gz RJWAKPHKRZMFHG-UHFFFAOYSA-N 0 3 165.236 1.933 50 0 in-vitro ADAAHN CN(C)CCc1ccccn1 164755 342930587 /nfs/dbraw/zinc/93/05/87/342930587.db2.gz FXHJGPDCPMCUKW-UHFFFAOYSA-N 0 3 150.225 1.186 50 0 ADAAHN Cc1ccsc1CN 165948 342930917 /nfs/dbraw/zinc/93/09/17/342930917.db2.gz SWZNXCABBUKIPZ-UHFFFAOYSA-N 0 3 127.212 1.515 50 0 in-vitro ADAAHN CN(C)CCN1CCc2ccccc21 185131 342931239 /nfs/dbraw/zinc/93/12/39/342931239.db2.gz BNAWSOWKSSIPGW-UHFFFAOYSA-N 0 3 190.290 1.611 50 0 ADAAHN Cc1ccc(C(=O)CCN(C)C)o1 268396 342932319 /nfs/dbraw/zinc/93/23/19/342932319.db2.gz WUNSSJMUZLMBOK-UHFFFAOYSA-N 0 3 181.235 1.722 50 0 ADAAHN C[C@H](O)CNCc1ccccc1F 268957 342932384 /nfs/dbraw/zinc/93/23/84/342932384.db2.gz RDXJXBHOADGGBR-QMMMGPOBSA-N 0 3 183.226 1.296 50 0 ADAAHN CC(C)[C@@H](N)C(=O)NC1CCCCC1 252372 342932467 /nfs/dbraw/zinc/93/24/67/342932467.db2.gz NTLOVUMPYFDNSG-SNVBAGLBSA-N 0 3 198.310 1.419 50 0 ADAAHN CN1CCC[C@@H]1c1ccc(N)nc1 251188 342932474 /nfs/dbraw/zinc/93/24/74/342932474.db2.gz FARGKMUKCFJLSU-SECBINFHSA-N 0 3 177.251 1.431 50 0 in-vitro ADAAHN CC(C)[C@H](N)C(=O)NC1CCCCC1 252370 342932480 /nfs/dbraw/zinc/93/24/80/342932480.db2.gz NTLOVUMPYFDNSG-JTQLQIEISA-N 0 3 198.310 1.419 50 0 in-vitro ADAAHN CN1CCC[C@H]1c1ccc(N)nc1 251181 342932541 /nfs/dbraw/zinc/93/25/41/342932541.db2.gz FARGKMUKCFJLSU-VIFPVBQESA-N 0 3 177.251 1.431 50 0 in-vitro ADAAHN c1cncc(CNC[C@H]2CCCO2)c1 333223 342933628 /nfs/dbraw/zinc/93/36/28/342933628.db2.gz BLWNGJAZCOFDTM-LLVKDONJSA-N 0 3 192.262 1.350 50 0 in-vitro ADAAHN Cc1cccc(-n2cc(CN)cn2)c1 333407 342934070 /nfs/dbraw/zinc/93/40/70/342934070.db2.gz OVDUYNRSBLFGDZ-UHFFFAOYSA-N 0 3 187.246 1.639 50 0 ADAAHN CN(C)C[C@@H](O)c1ccccc1Cl 339068 342934448 /nfs/dbraw/zinc/93/44/48/342934448.db2.gz ASGSCOJHBJDWEV-SNVBAGLBSA-N 0 3 199.681 1.935 50 0 ADAAHN CN(C)CCOC(=O)c1cccs1 375750 342935220 /nfs/dbraw/zinc/93/52/20/342935220.db2.gz ITFVYRDODSBYIW-UHFFFAOYSA-N 0 3 199.275 1.467 50 0 ADAAHN Cc1nc2ccc(N)cc2[nH]1 368808 342935303 /nfs/dbraw/zinc/93/53/03/342935303.db2.gz UJYKXBDYOPPOCY-UHFFFAOYSA-N 0 3 147.181 1.454 50 0 in-vitro ADAAHN COc1ccccc1[C@@H](C)N 389094 342936028 /nfs/dbraw/zinc/93/60/28/342936028.db2.gz VENQOHAPVLVQKV-SSDOTTSWSA-N 0 3 151.209 1.715 50 0 in-vitro ADAAHN CN1CCC[C@H]1c1cccnc1 391812 342936779 /nfs/dbraw/zinc/93/67/79/342936779.db2.gz SNICXCGAKADSCV-JTQLQIEISA-N 0 3 162.236 1.848 50 0 endogenous,fda ADAAHN CN(C)CC[C@H](O)c1ccccc1 399623 342938340 /nfs/dbraw/zinc/93/83/40/342938340.db2.gz VELGOYBSKBKQFF-NSHDSACASA-N 0 3 179.263 1.672 50 0 in-vitro ADAAHN CN(C)Cc1cccs1 409262 342939176 /nfs/dbraw/zinc/93/91/76/342939176.db2.gz DJQUVKALZASWTJ-UHFFFAOYSA-N 0 3 141.239 1.810 50 0 ADAAHN CN1CCCC[C@H]1c1cccnc1N 517178 342940298 /nfs/dbraw/zinc/94/02/98/342940298.db2.gz LQJOLYZSAPOTEH-JTQLQIEISA-N 0 3 191.278 1.821 50 0 biogenic ADAAHN C[C@H]1CC(=O)[C@@H]2CCCC[C@@H]2N1 517429 342940389 /nfs/dbraw/zinc/94/03/89/342940389.db2.gz SEAPKWHFVCCJBB-YIZRAAEISA-N 0 3 167.252 1.496 50 0 ADAAHN CN1CCCC[C@@H]1c1cccnc1N 517180 342940410 /nfs/dbraw/zinc/94/04/10/342940410.db2.gz LQJOLYZSAPOTEH-SNVBAGLBSA-N 0 3 191.278 1.821 50 0 biogenic ADAAHN CC[C@@H](N)c1nc2ccccc2[nH]1 529554 342940810 /nfs/dbraw/zinc/94/08/10/342940810.db2.gz MBEYZAPSDJKKFV-SSDOTTSWSA-N 0 3 175.235 1.973 50 0 in-vitro ADAAHN CC[C@H](N)c1nc2ccccc2[nH]1 529553 342940899 /nfs/dbraw/zinc/94/08/99/342940899.db2.gz MBEYZAPSDJKKFV-ZETCQYMHSA-N 0 3 175.235 1.973 50 0 in-vitro ADAAHN Cc1ccc(CNC[C@H]2CCCO2)o1 793402 342941214 /nfs/dbraw/zinc/94/12/14/342941214.db2.gz GFRLOYQDBHXKHZ-SNVBAGLBSA-N 0 3 195.262 1.857 50 0 in-vitro ADAAHN C[C@H](N)c1ccccn1 801640 342941250 /nfs/dbraw/zinc/94/12/50/342941250.db2.gz PDNHLCRMUIGNBV-LURJTMIESA-N 0 3 122.171 1.101 50 0 in-vitro ADAAHN c1cc(CNC2CC2)ccn1 795099 342941254 /nfs/dbraw/zinc/94/12/54/342941254.db2.gz FKVLLYTWAGEYSO-UHFFFAOYSA-N 0 3 148.209 1.334 50 0 in-vitro ADAAHN CC[C@H](CO)NCc1ccccc1F 808294 342941678 /nfs/dbraw/zinc/94/16/78/342941678.db2.gz WDLIUSVZZOVBQW-SNVBAGLBSA-N 0 3 197.253 1.686 50 0 ADAAHN CC(C)N1CCC(=O)[C@@H](C)[C@H]1C 1076029 342943248 /nfs/dbraw/zinc/94/32/48/342943248.db2.gz MBUYANXUYMISOS-DTWKUNHWSA-N 0 3 169.268 1.694 50 0 ADAAHN CCC(=O)CNC(C)(C)C 1296222 342944181 /nfs/dbraw/zinc/94/41/81/342944181.db2.gz QHBWZFDMTMEMHJ-UHFFFAOYSA-N 0 3 143.230 1.354 50 0 ADAAHN CN(C)CC[C@H](O)c1cccnc1 1394467 342944503 /nfs/dbraw/zinc/94/45/03/342944503.db2.gz NRSTXKLBMAVOGO-JTQLQIEISA-N 0 3 180.251 1.067 50 0 ADAAHN Cc1noc(C)c1CN1CCCC1 1383217 342944692 /nfs/dbraw/zinc/94/46/92/342944692.db2.gz MTJKERVZICSFRX-UHFFFAOYSA-N 0 3 180.251 1.887 50 0 ADAAHN CN(C)CC[C@@H](O)c1cccnc1 1394468 342944899 /nfs/dbraw/zinc/94/48/99/342944899.db2.gz NRSTXKLBMAVOGO-SNVBAGLBSA-N 0 3 180.251 1.067 50 0 ADAAHN CN(C)CCC(=O)c1cccc(O)c1 1561888 342947418 /nfs/dbraw/zinc/94/74/18/342947418.db2.gz QUYLVWCOWYEQPN-UHFFFAOYSA-N 0 3 193.246 1.527 50 0 ADAAHN CN(CCCO)Cc1ccccc1 1575606 342948573 /nfs/dbraw/zinc/94/85/73/342948573.db2.gz YQAUZGVTGQVMPM-UHFFFAOYSA-N 0 3 179.263 1.501 50 0 in-vitro ADAAHN Cc1ccc(CNCCO)cc1 1592721 342949907 /nfs/dbraw/zinc/94/99/07/342949907.db2.gz UJPXOHXMJDQRLY-UHFFFAOYSA-N 0 3 165.236 1.077 50 0 in-vitro ADAAHN CC[C@H]1NCCCS1 1596464 342950353 /nfs/dbraw/zinc/95/03/53/342950353.db2.gz XFIWUWZNARIGCG-LURJTMIESA-N 0 3 131.244 1.449 50 0 ADAAHN CCCCSC1=NCCN1 1598773 342950752 /nfs/dbraw/zinc/95/07/52/342950752.db2.gz IECYSNCSCGTHHH-UHFFFAOYSA-N 0 3 158.270 1.479 50 0 ADAAHN CCCC[C@H](N)C(C)=O 1621967 342952627 /nfs/dbraw/zinc/95/26/27/342952627.db2.gz WVUZKKYXJLYJEC-ZETCQYMHSA-N 0 3 129.203 1.093 50 0 ADAAHN CN(C)C[C@H]1Cc2ccccc2C1=O 1634035 342953502 /nfs/dbraw/zinc/95/35/02/342953502.db2.gz IOXRKHWIYNWYFF-SNVBAGLBSA-N 0 3 189.258 1.603 50 0 ADAAHN CN1CCNc2ccccc2C1 1657843 342954732 /nfs/dbraw/zinc/95/47/32/342954732.db2.gz OWSHLTNJBYOWGQ-UHFFFAOYSA-N 0 3 162.236 1.544 50 0 in-vitro ADAAHN C[C@H]1CNC[C@H](c2ccccc2)O1 1656381 342954878 /nfs/dbraw/zinc/95/48/78/342954878.db2.gz OEIVXYYFUJADLC-GXSJLCMTSA-N 0 3 177.247 1.736 50 0 in-vitro ADAAHN CN(C)CCOCc1ccccc1 1666115 342955601 /nfs/dbraw/zinc/95/56/01/342955601.db2.gz VHZGUBBMYIIPAD-UHFFFAOYSA-N 0 3 179.263 1.765 50 0 ADAAHN CN(C)CCC(=O)Cc1ccccc1 1671177 342956541 /nfs/dbraw/zinc/95/65/41/342956541.db2.gz MECMWFXKIGOLKV-UHFFFAOYSA-N 0 3 191.274 1.750 50 0 ADAAHN COc1ccccc1CNCCCO 1674398 342956935 /nfs/dbraw/zinc/95/69/35/342956935.db2.gz WTAVVEWYSBIMAF-UHFFFAOYSA-N 0 3 195.262 1.167 50 0 ADAAHN CN(C)Cc1ccccc1 1680865 342957588 /nfs/dbraw/zinc/95/75/88/342957588.db2.gz XXBDWLFCJWSEKW-UHFFFAOYSA-N 0 3 135.210 1.748 50 0 in-vitro ADAAHN CN1C(C)(C)CC(=O)CC1(C)C 1681674 342957867 /nfs/dbraw/zinc/95/78/67/342957867.db2.gz GHJUORCGZFHNKG-UHFFFAOYSA-N 0 3 169.268 1.838 50 0 in-vitro ADAAHN CN(C)Cc1c[nH]c2ncccc12 1702303 342960673 /nfs/dbraw/zinc/96/06/73/342960673.db2.gz RFLCFQLBXWLHKX-UHFFFAOYSA-N 0 3 175.235 1.625 50 0 in-vitro ADAAHN CN(C)Cc1ccccc1CO 1716129 342961659 /nfs/dbraw/zinc/96/16/59/342961659.db2.gz KCSZGCNCOFOSQD-UHFFFAOYSA-N 0 3 165.236 1.241 50 0 in-vitro ADAAHN CN(C)Cc1cccc(N)c1 1743175 342963448 /nfs/dbraw/zinc/96/34/48/342963448.db2.gz WOJBIBHVUSZAGS-UHFFFAOYSA-N 0 3 150.225 1.330 50 0 in-vitro ADAAHN CC1(C)CC(=O)CC(C)(C)N1 1747064 342963560 /nfs/dbraw/zinc/96/35/60/342963560.db2.gz JWUXJYZVKZKLTJ-UHFFFAOYSA-N 0 3 155.241 1.496 50 0 endogenous,in-man ADAAHN C[C@H](NCCCO)c1cccnc1 1877069 342965399 /nfs/dbraw/zinc/96/53/99/342965399.db2.gz IYOKAVFRPPOWHT-VIFPVBQESA-N 0 3 180.251 1.115 50 0 ADAAHN CN1CCc2ccccc2C1 1999670 342966000 /nfs/dbraw/zinc/96/60/00/342966000.db2.gz KYXSVGVQGFPNRQ-UHFFFAOYSA-N 0 3 147.221 1.675 50 0 in-vitro ADAAHN CN1CCc2cc(O)ccc2C1 2002143 342966011 /nfs/dbraw/zinc/96/60/11/342966011.db2.gz BMLTXAQSFDCMHA-UHFFFAOYSA-N 0 3 163.220 1.380 50 0 ADAAHN CCCNCc1ccco1 2017758 342966804 /nfs/dbraw/zinc/96/68/04/342966804.db2.gz LPPWAQZJYMWSHG-UHFFFAOYSA-N 0 3 139.198 1.779 50 0 in-vitro ADAAHN C[C@H]1Oc2ccccc2C[C@@H]1N(C)C 2014912 342966909 /nfs/dbraw/zinc/96/69/09/342966909.db2.gz FDJAKSHVOONYHX-KOLCDFICSA-N 0 3 191.274 1.940 50 0 in-man ADAAHN CC[C@@H]1NCCCS1 2036365 342968237 /nfs/dbraw/zinc/96/82/37/342968237.db2.gz XFIWUWZNARIGCG-ZCFIWIBFSA-N 0 3 131.244 1.449 50 0 ADAAHN C[C@H](NCCO)c1ccccc1 2039618 342968623 /nfs/dbraw/zinc/96/86/23/342968623.db2.gz GXIWMXAAPLZOBY-VIFPVBQESA-N 0 3 165.236 1.330 50 0 in-vitro ADAAHN CN(C)Cc1ccccc1N 2243616 342971164 /nfs/dbraw/zinc/97/11/64/342971164.db2.gz XQWHZHODENELCJ-UHFFFAOYSA-N 0 3 150.225 1.330 50 0 in-vitro ADAAHN C[C@H](NCCCO)c1ccccn1 2396124 342972341 /nfs/dbraw/zinc/97/23/41/342972341.db2.gz VTPSDNLWUCEVFT-VIFPVBQESA-N 0 3 180.251 1.115 50 0 in-vitro ADAAHN C[C@H]1NCCn2cccc21 2495725 342972597 /nfs/dbraw/zinc/97/25/97/342972597.db2.gz JPXCPEMQVOKKFV-SSDOTTSWSA-N 0 3 136.198 1.152 50 0 in-vitro ADAAHN CN(C)C[C@@H]1Cc2ccccc2C1=O 2508283 342972968 /nfs/dbraw/zinc/97/29/68/342972968.db2.gz IOXRKHWIYNWYFF-JTQLQIEISA-N 0 3 189.258 1.603 50 0 ADAAHN CC(C)N1CCC(=O)[C@H](C)[C@@H]1C 2510514 342973225 /nfs/dbraw/zinc/97/32/25/342973225.db2.gz MBUYANXUYMISOS-BDAKNGLRSA-N 0 3 169.268 1.694 50 0 ADAAHN C[C@H](NCCCO)c1ccncc1 2522935 342974044 /nfs/dbraw/zinc/97/40/44/342974044.db2.gz FDCRRSIBJZPFKU-VIFPVBQESA-N 0 3 180.251 1.115 50 0 ADAAHN Cc1ccc([C@H]2CNCCO2)cc1 2529094 342974602 /nfs/dbraw/zinc/97/46/02/342974602.db2.gz XGHVNCBSWLLQCP-LLVKDONJSA-N 0 3 177.247 1.656 50 0 in-vitro ADAAHN C[C@H](N)c1ccc(F)cc1F 2528597 342974609 /nfs/dbraw/zinc/97/46/09/342974609.db2.gz VBPKWFKAYDHOQW-YFKPBYRVSA-N 0 3 157.163 1.985 50 0 in-vitro ADAAHN CCn1ncc(Cl)c1CN 2534196 342974947 /nfs/dbraw/zinc/97/49/47/342974947.db2.gz PYKPDCKFNARURA-UHFFFAOYSA-N 0 3 159.620 1.015 50 0 in-vitro ADAAHN CCc1ccc2[nH]c(N)nc2c1 2534163 342975136 /nfs/dbraw/zinc/97/51/36/342975136.db2.gz GFHYRJKZFJOIJB-UHFFFAOYSA-N 0 3 161.208 1.708 50 0 ADAAHN CCc1ccc2nc(N)[nH]c2c1 2534163 342975138 /nfs/dbraw/zinc/97/51/38/342975138.db2.gz GFHYRJKZFJOIJB-UHFFFAOYSA-N 0 3 161.208 1.708 50 0 ADAAHN CCn1ncc(Cl)c1CNC 2534199 342975216 /nfs/dbraw/zinc/97/52/16/342975216.db2.gz VJKNPGWYVOONIE-UHFFFAOYSA-N 0 3 173.647 1.276 50 0 ADAAHN CC(C)NCc1ccco1 2554097 342976339 /nfs/dbraw/zinc/97/63/39/342976339.db2.gz GAGIUQGGHJZYTE-UHFFFAOYSA-N 0 3 139.198 1.778 50 0 in-vitro ADAAHN Cc1ccccc1-n1cc(CN)cn1 2559674 342976634 /nfs/dbraw/zinc/97/66/34/342976634.db2.gz FTYROQMIVBSMPR-UHFFFAOYSA-N 0 3 187.246 1.639 50 0 in-vitro ADAAHN CC1(C)NCCS1 2560512 342976891 /nfs/dbraw/zinc/97/68/91/342976891.db2.gz SNPQRYOQWLOTFA-UHFFFAOYSA-N 0 3 117.217 1.059 50 0 in-vitro ADAAHN CN(C)CCNc1ccccc1 2560537 342977005 /nfs/dbraw/zinc/97/70/05/342977005.db2.gz FRCVOKAWJJIJHQ-UHFFFAOYSA-N 0 3 164.252 1.660 50 0 ADAAHN CCn1nc(C)c(CNC)c1C 2578435 342978471 /nfs/dbraw/zinc/97/84/71/342978471.db2.gz GMTGJNZXFRIXQA-UHFFFAOYSA-N 0 3 167.256 1.239 50 0 in-vitro ADAAHN CN1CC[C@@H]2Nc3ccccc3[C@H]2C1 2578355 342978489 /nfs/dbraw/zinc/97/84/89/342978489.db2.gz KDOLICPJGKZRKU-PWSUYJOCSA-N 0 3 188.274 1.900 50 0 biogenic ADAAHN CCc1ccccc1NC(=O)CNC 2647833 342979403 /nfs/dbraw/zinc/97/94/03/342979403.db2.gz DVNOAECEMGEQKP-UHFFFAOYSA-N 0 3 192.262 1.407 50 0 in-vitro ADAAHN CNCC(=O)Nc1cccc(C)c1C 2643725 342979421 /nfs/dbraw/zinc/97/94/21/342979421.db2.gz OCKCJOOHJZKLDD-UHFFFAOYSA-N 0 3 192.262 1.461 50 0 in-vitro ADAAHN CNCC(=O)Nc1ccccc1Cl 3296816 342981814 /nfs/dbraw/zinc/98/18/14/342981814.db2.gz NQXLKYSTIHXEOM-UHFFFAOYSA-N 0 3 198.653 1.498 50 0 in-vitro ADAAHN CNCC(=O)Nc1ccc(C)cc1 3271011 342981844 /nfs/dbraw/zinc/98/18/44/342981844.db2.gz ZBYCJXKBBVZZOF-UHFFFAOYSA-N 0 3 178.235 1.153 50 0 ADAAHN CNCC(=O)Nc1cc(C)ccc1C 3280882 342981974 /nfs/dbraw/zinc/98/19/74/342981974.db2.gz CECYGDCUGARSKV-UHFFFAOYSA-N 0 3 192.262 1.461 50 0 in-vitro ADAAHN CNCC(=O)Nc1c(C)cccc1C 3335992 342982300 /nfs/dbraw/zinc/98/23/00/342982300.db2.gz MNPVBKFHOBFDKB-UHFFFAOYSA-N 0 3 192.262 1.461 50 0 in-vitro ADAAHN CN(C)c1cc2ccccc2c(N)n1 3603123 342982421 /nfs/dbraw/zinc/98/24/21/342982421.db2.gz HIARQWAOAUEZDE-UHFFFAOYSA-N 0 3 187.246 1.883 50 0 ADAAHN CN1CC[C@@H]2Nc3ccccc3[C@@H]2C1 3600651 342982511 /nfs/dbraw/zinc/98/25/11/342982511.db2.gz KDOLICPJGKZRKU-JQWIXIFHSA-N 0 3 188.274 1.900 50 0 ADAAHN C[C@H]([C@@H](O)c1ccccc1)N(C)C 3643826 342983302 /nfs/dbraw/zinc/98/33/02/342983302.db2.gz FMCGSUUBYTWNDP-MWLCHTKSSA-N 0 3 179.263 1.670 50 0 biogenic,world ADAAHN CN(C)C[C@@H]1Cc2ccccc2O1 3682934 342983706 /nfs/dbraw/zinc/98/37/06/342983706.db2.gz RPCZSPNZKDRMDW-JTQLQIEISA-N 0 3 177.247 1.552 50 0 ADAAHN Cc1ccc([C@@H](C)N)o1 3705340 342983772 /nfs/dbraw/zinc/98/37/72/342983772.db2.gz XEWUTPKFVOPDCL-ZCFIWIBFSA-N 0 3 125.171 1.608 50 0 in-vitro ADAAHN Cc1csc([C@H](C)N)n1 3709133 342983783 /nfs/dbraw/zinc/98/37/83/342983783.db2.gz NSXQYSQZXMGRPJ-YFKPBYRVSA-N 0 3 142.227 1.471 50 0 in-vitro ADAAHN Cc1ccc([C@H](C)N)o1 3705341 342983810 /nfs/dbraw/zinc/98/38/10/342983810.db2.gz XEWUTPKFVOPDCL-LURJTMIESA-N 0 3 125.171 1.608 50 0 in-vitro ADAAHN C[C@H](N)c1cc(F)ccc1F 3705318 342983820 /nfs/dbraw/zinc/98/38/20/342983820.db2.gz BMIRIPDNKQHPQG-YFKPBYRVSA-N 0 3 157.163 1.985 50 0 in-vitro ADAAHN Cc1cc([C@@H]2CCCN2C)on1 3786099 342984438 /nfs/dbraw/zinc/98/44/38/342984438.db2.gz ILLGYRJAYAAAEW-QMMMGPOBSA-N 0 3 166.224 1.750 50 0 in-vitro ADAAHN CC1(C)N[C@]2(C)CC[C@H]1CC2=O 3898992 342986066 /nfs/dbraw/zinc/98/60/66/342986066.db2.gz FPQLZLVELVDEJD-OIBJUYFYSA-N 0 3 167.252 1.496 50 0 ADAAHN Cc1ccc2n1CCN[C@H]2C 3886937 342986070 /nfs/dbraw/zinc/98/60/70/342986070.db2.gz FHVWOMCSCGPZSD-QMMMGPOBSA-N 0 3 150.225 1.461 50 0 ADAAHN Cc1ccc2n1CCN[C@@H]2C 3886936 342986079 /nfs/dbraw/zinc/98/60/79/342986079.db2.gz FHVWOMCSCGPZSD-MRVPVSSYSA-N 0 3 150.225 1.461 50 0 ADAAHN CC(C)NC1=NC[C@@H](C)S1 4016203 342986520 /nfs/dbraw/zinc/98/65/20/342986520.db2.gz SFCLNPSJDDIDKT-ZCFIWIBFSA-N 0 3 158.270 1.476 50 0 ADAAHN CNCC(=O)c1c[nH]c2ccccc12 4013861 342986599 /nfs/dbraw/zinc/98/65/99/342986599.db2.gz YGYBCSINYIHIIA-UHFFFAOYSA-N 0 3 188.230 1.570 50 0 in-vitro ADAAHN CC(C)NC1=NC[C@H](C)S1 4016204 342986612 /nfs/dbraw/zinc/98/66/12/342986612.db2.gz SFCLNPSJDDIDKT-LURJTMIESA-N 0 3 158.270 1.476 50 0 ADAAHN CN(C)CCC(=O)c1cccs1 4087108 342987057 /nfs/dbraw/zinc/98/70/57/342987057.db2.gz JNMZUWJMJSKMON-UHFFFAOYSA-N 0 3 183.276 1.883 50 0 in-vitro ADAAHN CC(C)N1CCC(=O)[C@@H](C)[C@@H]1C 4127247 342987388 /nfs/dbraw/zinc/98/73/88/342987388.db2.gz MBUYANXUYMISOS-IUCAKERBSA-N 0 3 169.268 1.694 50 0 ADAAHN Cc1ccc2cc3c(nc2c1)N(N)CC3 4137100 342987554 /nfs/dbraw/zinc/98/75/54/342987554.db2.gz YLJNOWMLXMPTLH-UHFFFAOYSA-N 0 3 199.257 1.779 50 0 ADAAHN CC(C)N1CCC(=O)[C@H](C)[C@H]1C 4127248 342987607 /nfs/dbraw/zinc/98/76/07/342987607.db2.gz MBUYANXUYMISOS-RKDXNWHRSA-N 0 3 169.268 1.694 50 0 ADAAHN CC[C@H](C)NC1=NC[C@H](C)S1 4207810 342988380 /nfs/dbraw/zinc/98/83/80/342988380.db2.gz FPORBLGIQSSPPA-BQBZGAKWSA-N 0 3 172.297 1.866 50 0 ADAAHN CC[C@H](C)NC1=NC[C@@H](C)S1 4207813 342988670 /nfs/dbraw/zinc/98/86/70/342988670.db2.gz FPORBLGIQSSPPA-NKWVEPMBSA-N 0 3 172.297 1.866 50 0 ADAAHN C[C@H]1NCCc2sccc21 4218409 342989057 /nfs/dbraw/zinc/98/90/57/342989057.db2.gz IKTLCKCXJUXCSP-ZCFIWIBFSA-N 0 3 153.250 1.955 50 0 in-vitro ADAAHN Cc1csc(CNC(C)C)n1 4298828 342990498 /nfs/dbraw/zinc/99/04/98/342990498.db2.gz BFIRMUXOKKNHBK-UHFFFAOYSA-N 0 3 170.281 1.950 50 0 ADAAHN CC(C)NCc1nccs1 4298826 342990538 /nfs/dbraw/zinc/99/05/38/342990538.db2.gz NMLFQGGSZUWMQJ-UHFFFAOYSA-N 0 3 156.254 1.641 50 0 ADAAHN CC[C@@H]1NCCn2cccc21 4384244 342991248 /nfs/dbraw/zinc/99/12/48/342991248.db2.gz KXOHPRHOYYETRK-QMMMGPOBSA-N 0 3 150.225 1.542 50 0 in-vitro ADAAHN CC[C@H]1NCCn2c(C)ccc21 4384245 342991343 /nfs/dbraw/zinc/99/13/43/342991343.db2.gz NMOHTTFSJULSAU-SECBINFHSA-N 0 3 164.252 1.851 50 0 ADAAHN CC(C)[C@H]1NCCn2cccc21 4383804 342991430 /nfs/dbraw/zinc/99/14/30/342991430.db2.gz IXSCLQGZEVLNPL-SNVBAGLBSA-N 0 3 164.252 1.788 50 0 in-vitro ADAAHN CC[C@@H]1NCCn2c(C)ccc21 4384246 342991559 /nfs/dbraw/zinc/99/15/59/342991559.db2.gz NMOHTTFSJULSAU-VIFPVBQESA-N 0 3 164.252 1.851 50 0 ADAAHN CC(C)[C@@H]1NCCn2cccc21 4383805 342991605 /nfs/dbraw/zinc/99/16/05/342991605.db2.gz IXSCLQGZEVLNPL-JTQLQIEISA-N 0 3 164.252 1.788 50 0 in-vitro ADAAHN Oc1cccc(CN2CCCC2)c1 4477519 342991707 /nfs/dbraw/zinc/99/17/07/342991707.db2.gz LHXZWASTUWHFBT-UHFFFAOYSA-N 0 3 177.247 1.988 50 0 ADAAHN C[C@]12CCC(=O)N1[C@@H]1CCCC[C@@H]1N2 4488654 342991869 /nfs/dbraw/zinc/99/18/69/342991869.db2.gz QVZRIYOVGFHMGY-IQJOONFLSA-N 0 3 194.278 1.239 50 0 ADAAHN C[C@]12CCC(=O)N1[C@H]1CCCC[C@@H]1N2 4488656 342991991 /nfs/dbraw/zinc/99/19/91/342991991.db2.gz QVZRIYOVGFHMGY-ATZCPNFKSA-N 0 3 194.278 1.239 50 0 ADAAHN CC[C@H](NC)c1ccco1 4520202 342992406 /nfs/dbraw/zinc/99/24/06/342992406.db2.gz ZRFHUKXPMWQEDY-ZETCQYMHSA-N 0 3 139.198 1.950 50 0 ADAAHN CC[C@@H](NC)c1ccco1 4520203 342992446 /nfs/dbraw/zinc/99/24/46/342992446.db2.gz ZRFHUKXPMWQEDY-SSDOTTSWSA-N 0 3 139.198 1.950 50 0 ADAAHN CCc1ccc(CNCCOC)cc1 4700582 342994285 /nfs/dbraw/zinc/99/42/85/342994285.db2.gz SGJFUYWQUDFJDW-UHFFFAOYSA-N 0 3 193.290 1.985 50 0 in-vitro ADAAHN C[C@H](CO)NCc1ccccc1 4776044 342995245 /nfs/dbraw/zinc/99/52/45/342995245.db2.gz PJXWCRXOPLGFLX-SECBINFHSA-N 0 3 165.236 1.157 50 0 in-vitro ADAAHN CN(C)CCC(=O)C(C)(C)C 4792597 342995855 /nfs/dbraw/zinc/99/58/55/342995855.db2.gz YZXDDIUXFGJNJN-UHFFFAOYSA-N 0 3 157.257 1.553 50 0 in-vitro ADAAHN CN(C)CCC(=O)c1ccc(F)cc1 4837055 342996557 /nfs/dbraw/zinc/99/65/57/342996557.db2.gz XYMOGNZVKMQGSM-UHFFFAOYSA-N 0 3 195.237 1.960 50 0 ADAAHN CN1C[C@H](N(C)C)CCC/C=C\C1=O 4973121 342997410 /nfs/dbraw/zinc/99/74/10/342997410.db2.gz QOWWLQWXJMZYGB-BJPMOSCESA-N 0 3 196.294 1.115 50 0 ADAAHN CN1C[C@@H](N(C)C)CCC/C=C\C1=O 4973122 342997451 /nfs/dbraw/zinc/99/74/51/342997451.db2.gz QOWWLQWXJMZYGB-ZEBCKKTISA-N 0 3 196.294 1.115 50 0 ADAAHN C[C@H]1CC[C@H](N2CCOCC2)C1 4996384 342997753 /nfs/dbraw/zinc/99/77/53/342997753.db2.gz VMTJNPYTOIGCFE-UWVGGRQHSA-N 0 3 169.268 1.507 50 0 ADAAHN CN(C)CCCn1cccc1C=O 4989904 342997926 /nfs/dbraw/zinc/99/79/26/342997926.db2.gz CXHRNLNKUUWZGS-UHFFFAOYSA-N 0 3 180.251 1.252 50 0 ADAAHN C[C@H]1CC[C@@H](N2CCOCC2)C1 4996386 342997974 /nfs/dbraw/zinc/99/79/74/342997974.db2.gz VMTJNPYTOIGCFE-VHSXEESVSA-N 0 3 169.268 1.507 50 0 ADAAHN Cc1cc2nc[nH]c2c(C)c1O 5061115 342998520 /nfs/dbraw/zinc/99/85/20/342998520.db2.gz SJVHEJUZWOOPIJ-UHFFFAOYSA-N 0 3 162.192 1.885 50 0 ADAAHN CC(C)NCc1ccccn1 5138356 342999077 /nfs/dbraw/zinc/99/90/77/342999077.db2.gz YDCNZMOBAPTYRB-UHFFFAOYSA-N 0 3 150.225 1.580 50 0 in-vitro ADAAHN CCCCNCc1ccccn1 5138960 342999253 /nfs/dbraw/zinc/99/92/53/342999253.db2.gz YIHVRGYQUTZXNL-UHFFFAOYSA-N 0 3 164.252 1.971 50 0 in-vitro ADAAHN CCC(=O)[C@@H]1CCCCN1 5202740 342999851 /nfs/dbraw/zinc/99/98/51/342999851.db2.gz FDOBDBWYWMTMKT-ZETCQYMHSA-N 0 3 141.214 1.108 50 0 endogenous,in-man ADAAHN CN=C1NC(C)=CC(C)(C)S1 5306000 343000718 /nfs/dbraw/zinc/00/07/18/343000718.db2.gz GETOVGWHAFRGPH-UHFFFAOYSA-N 0 3 170.281 1.991 50 0 ADAAHN CN(C)C[C@@H](O)c1ccccc1 5342265 343001443 /nfs/dbraw/zinc/00/14/43/343001443.db2.gz FUKFNSSCQOYPRM-SNVBAGLBSA-N 0 3 165.236 1.282 50 0 ADAAHN CN(C)C[C@H](O)c1ccccc1 5342254 343001509 /nfs/dbraw/zinc/00/15/09/343001509.db2.gz FUKFNSSCQOYPRM-JTQLQIEISA-N 0 3 165.236 1.282 50 0 ADAAHN CCc1ccc(CN)s1 5341678 343001608 /nfs/dbraw/zinc/00/16/08/343001608.db2.gz YHFOIHQJJZYQHZ-UHFFFAOYSA-N 0 3 141.239 1.769 50 0 in-vitro ADAAHN Cc1ccc(CN)s1 5417705 343002384 /nfs/dbraw/zinc/00/23/84/343002384.db2.gz XCBYYXLOEBELSB-UHFFFAOYSA-N 0 3 127.212 1.515 50 0 in-vitro ADAAHN Cc1ccc(NC(=O)[C@H](C)N)cc1 5751907 343007623 /nfs/dbraw/zinc/00/76/23/343007623.db2.gz NUCATNXWTKMKFU-QMMMGPOBSA-N 0 3 178.235 1.281 50 0 ADAAHN Cc1ccc2[nH]c([C@@H](C)N)nc2c1 5818427 343008491 /nfs/dbraw/zinc/00/84/91/343008491.db2.gz ZMZOHCIPMNHJEF-SSDOTTSWSA-N 0 3 175.235 1.891 50 0 in-vitro ADAAHN Cc1ccc2nc([C@@H](C)N)[nH]c2c1 5818427 343008493 /nfs/dbraw/zinc/00/84/93/343008493.db2.gz ZMZOHCIPMNHJEF-SSDOTTSWSA-N 0 3 175.235 1.891 50 0 in-vitro ADAAHN Cc1ccc2[nH]c([C@H](C)N)nc2c1 5818436 343008661 /nfs/dbraw/zinc/00/86/61/343008661.db2.gz ZMZOHCIPMNHJEF-ZETCQYMHSA-N 0 3 175.235 1.891 50 0 in-vitro ADAAHN Cc1ccc2nc([C@H](C)N)[nH]c2c1 5818436 343008663 /nfs/dbraw/zinc/00/86/63/343008663.db2.gz ZMZOHCIPMNHJEF-ZETCQYMHSA-N 0 3 175.235 1.891 50 0 in-vitro ADAAHN C[C@H](O)CNCc1ccc(Cl)cc1 5911922 343009472 /nfs/dbraw/zinc/00/94/72/343009472.db2.gz QVSYPVHTTIDEPQ-QMMMGPOBSA-N 0 3 199.681 1.810 50 0 ADAAHN CC[C@@H](CO)NCc1ccc(F)cc1 5907669 343009624 /nfs/dbraw/zinc/00/96/24/343009624.db2.gz CSFUDWGDTZOTJO-NSHDSACASA-N 0 3 197.253 1.686 50 0 ADAAHN CC[C@H](CO)NCc1ccc(F)cc1 5908179 343009651 /nfs/dbraw/zinc/00/96/51/343009651.db2.gz CSFUDWGDTZOTJO-LLVKDONJSA-N 0 3 197.253 1.686 50 0 ADAAHN CNCC(Cl)Cl 5996297 343010891 /nfs/dbraw/zinc/01/08/91/343010891.db2.gz GXMBXAFPYICUDZ-UHFFFAOYSA-N 0 3 128.002 1.010 50 0 ADAAHN CCC(=O)[C@H]1CCCCN1 5964796 343010929 /nfs/dbraw/zinc/01/09/29/343010929.db2.gz FDOBDBWYWMTMKT-SSDOTTSWSA-N 0 3 141.214 1.108 50 0 endogenous,in-man ADAAHN CN(C)CCSc1nccn1C 5988642 343010964 /nfs/dbraw/zinc/01/09/64/343010964.db2.gz WNGRRHLPPFLBHF-UHFFFAOYSA-N 0 3 185.296 1.074 50 0 ADAAHN CN(C)C[C@@H]1CCCCCC1=O 6437128 343014797 /nfs/dbraw/zinc/01/47/97/343014797.db2.gz YPFNKXNACFGYHG-VIFPVBQESA-N 0 3 169.268 1.697 50 0 ADAAHN CN1CC[C@H]2Nc3ccccc3[C@H]2C1 6520318 343015115 /nfs/dbraw/zinc/01/51/15/343015115.db2.gz KDOLICPJGKZRKU-ZYHUDNBSSA-N 0 3 188.274 1.900 50 0 ADAAHN CCCNCc1ccccn1 6869113 343016740 /nfs/dbraw/zinc/01/67/40/343016740.db2.gz OXWGLVVRVXFLHN-UHFFFAOYSA-N 0 3 150.225 1.581 50 0 in-vitro ADAAHN CC[C@@H](CO)NCc1ccco1 7519342 343017273 /nfs/dbraw/zinc/01/72/73/343017273.db2.gz BCWSSYQZJXXNJK-QMMMGPOBSA-N 0 3 169.224 1.140 50 0 in-vitro ADAAHN CC[C@H](CO)NCc1ccco1 7519354 343017378 /nfs/dbraw/zinc/01/73/78/343017378.db2.gz BCWSSYQZJXXNJK-MRVPVSSYSA-N 0 3 169.224 1.140 50 0 in-vitro ADAAHN CC[C@H](CO)NCc1ccsc1 7524986 343017880 /nfs/dbraw/zinc/01/78/80/343017880.db2.gz DYSPYWBKPREQBV-SECBINFHSA-N 0 3 185.292 1.609 50 0 in-vitro ADAAHN CC[C@@H](CO)NCc1ccsc1 7524984 343017946 /nfs/dbraw/zinc/01/79/46/343017946.db2.gz DYSPYWBKPREQBV-VIFPVBQESA-N 0 3 185.292 1.609 50 0 in-vitro ADAAHN CCc1oc(C(=O)OC)cc1CN 8306534 343018276 /nfs/dbraw/zinc/01/82/76/343018276.db2.gz KBTHKVCYVZYWSJ-UHFFFAOYSA-N 0 3 183.207 1.087 50 0 ADAAHN Cc1ccc([C@@H]2CNCCO2)cc1 8318650 343018300 /nfs/dbraw/zinc/01/83/00/343018300.db2.gz XGHVNCBSWLLQCP-NSHDSACASA-N 0 3 177.247 1.656 50 0 in-vitro ADAAHN Cc1ccc(CNCCO)s1 8551025 343018723 /nfs/dbraw/zinc/01/87/23/343018723.db2.gz CPRWEWWOBOJKMQ-UHFFFAOYSA-N 0 3 171.265 1.138 50 0 in-vitro ADAAHN CC(C)c1nc(CN)cs1 8614792 343019047 /nfs/dbraw/zinc/01/90/47/343019047.db2.gz QSQQYISWPMYXSF-UHFFFAOYSA-N 0 3 156.254 1.725 50 0 in-vitro ADAAHN CC(C)Nc1nccn1C 8699735 343019931 /nfs/dbraw/zinc/01/99/31/343019931.db2.gz CHDZUOYFDBMNLI-UHFFFAOYSA-N 0 3 139.202 1.240 50 0 in-vitro ADAAHN Cc1ccc(C=O)n1-c1ccncc1 9261683 343021575 /nfs/dbraw/zinc/02/15/75/343021575.db2.gz LXIMSMUEHXONBW-UHFFFAOYSA-N 0 3 186.214 1.993 50 0 ADAAHN CN(C)CCNc1ccccc1N 10037803 343022219 /nfs/dbraw/zinc/02/22/19/343022219.db2.gz YMYPZBOBAISUFL-UHFFFAOYSA-N 0 3 179.267 1.242 50 0 ADAAHN Cc1nc2ccccn2c1CN 11570024 343022554 /nfs/dbraw/zinc/02/25/54/343022554.db2.gz XMHJAFWCJJRDBR-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 in-vitro ADAAHN CCc1csc([C@H](C)N)n1 11631706 343023345 /nfs/dbraw/zinc/02/33/45/343023345.db2.gz FRKCDCJHZCSUGG-YFKPBYRVSA-N 0 3 156.254 1.725 50 0 ADAAHN Cc1nc([C@H](C)N)sc1C 11631704 343023377 /nfs/dbraw/zinc/02/33/77/343023377.db2.gz VZQYBPGNBCABSI-BYPYZUCNSA-N 0 3 156.254 1.780 50 0 ADAAHN CCc1csc([C@@H](C)N)n1 11631705 343023497 /nfs/dbraw/zinc/02/34/97/343023497.db2.gz FRKCDCJHZCSUGG-RXMQYKEDSA-N 0 3 156.254 1.725 50 0 ADAAHN Cc1nc([C@@H](C)N)sc1C 11631703 343023607 /nfs/dbraw/zinc/02/36/07/343023607.db2.gz VZQYBPGNBCABSI-SCSAIBSYSA-N 0 3 156.254 1.780 50 0 ADAAHN CC(C)N1Cc2ccc(N)cc2C1 11731034 343023979 /nfs/dbraw/zinc/02/39/79/343023979.db2.gz HDTCCGDLBZOGLK-UHFFFAOYSA-N 0 3 176.263 1.993 50 0 ADAAHN Cc1ncc([C@H](C)N)s1 11760650 343024386 /nfs/dbraw/zinc/02/43/86/343024386.db2.gz KFBMUDZSWMAOGG-BYPYZUCNSA-N 0 3 142.227 1.471 50 0 ADAAHN C[C@H]1NCCOc2ccccc21 11802716 343024424 /nfs/dbraw/zinc/02/44/24/343024424.db2.gz BDMKKDLAKZPRIO-MRVPVSSYSA-N 0 3 163.220 1.730 50 0 in-vitro ADAAHN C[C@H](N)c1cncs1 11760640 343024627 /nfs/dbraw/zinc/02/46/27/343024627.db2.gz RLPSARLYTKXVSE-BYPYZUCNSA-N 0 3 128.200 1.163 50 0 in-vitro ADAAHN Cc1ncc([C@@H](C)N)s1 11760645 343024643 /nfs/dbraw/zinc/02/46/43/343024643.db2.gz KFBMUDZSWMAOGG-SCSAIBSYSA-N 0 3 142.227 1.471 50 0 ADAAHN C[C@@]1(c2ccccc2)CNCCO1 11803630 343024965 /nfs/dbraw/zinc/02/49/65/343024965.db2.gz NCMLYFQBONKWAE-NSHDSACASA-N 0 3 177.247 1.522 50 0 in-vitro ADAAHN CCc1ccc([C@H]2CNCCO2)cc1 11803015 343025087 /nfs/dbraw/zinc/02/50/87/343025087.db2.gz YZSMQKAOFQFJIO-GFCCVEGCSA-N 0 3 191.274 1.910 50 0 in-vitro ADAAHN C[C@]1(c2ccc(F)cc2)CNCCO1 11803663 343025091 /nfs/dbraw/zinc/02/50/91/343025091.db2.gz IHMLZEWIFPIGKG-LLVKDONJSA-N 0 3 195.237 1.661 50 0 ADAAHN Cc1ccc([C@@]2(C)CNCCO2)cc1 11803633 343025113 /nfs/dbraw/zinc/02/51/13/343025113.db2.gz NQYMBSUCKZVKFF-GFCCVEGCSA-N 0 3 191.274 1.830 50 0 in-vitro ADAAHN CC(C)[C@H](N)C(=O)Nc1ccccn1 11805470 343025132 /nfs/dbraw/zinc/02/51/32/343025132.db2.gz JECHQMMXVZMHQA-VIFPVBQESA-N 0 3 193.250 1.003 50 0 ADAAHN C[C@]1(c2ccccc2)CNCCO1 11803632 343025135 /nfs/dbraw/zinc/02/51/35/343025135.db2.gz NCMLYFQBONKWAE-LLVKDONJSA-N 0 3 177.247 1.522 50 0 in-vitro ADAAHN Cc1ccc2c(c1)OCC[C@@H]2N 11849004 343025492 /nfs/dbraw/zinc/02/54/92/343025492.db2.gz VLFWKNOFAQNDID-VIFPVBQESA-N 0 3 163.220 1.777 50 0 ADAAHN CC(C)[C@H](N)c1nccn1C 11848552 343025554 /nfs/dbraw/zinc/02/55/54/343025554.db2.gz CMVDLQMORGEVAE-ZETCQYMHSA-N 0 3 153.229 1.076 50 0 in-vitro ADAAHN Cc1nc2c(s1)[C@@H](N)CCC2 11850391 343025571 /nfs/dbraw/zinc/02/55/71/343025571.db2.gz SDXVLTANPSZQGZ-LURJTMIESA-N 0 3 168.265 1.788 50 0 in-vitro ADAAHN Cc1ccc2c(c1)OCC[C@H]2N 11849005 343025576 /nfs/dbraw/zinc/02/55/76/343025576.db2.gz VLFWKNOFAQNDID-SECBINFHSA-N 0 3 163.220 1.777 50 0 ADAAHN CC(C)[C@@H](N)c1nccn1C 11848551 343025581 /nfs/dbraw/zinc/02/55/81/343025581.db2.gz CMVDLQMORGEVAE-SSDOTTSWSA-N 0 3 153.229 1.076 50 0 in-vitro ADAAHN Cc1nc2c(s1)CNCC2 11850542 343025589 /nfs/dbraw/zinc/02/55/89/343025589.db2.gz KGBINGMJYXILDP-UHFFFAOYSA-N 0 3 154.238 1.097 50 0 in-vitro ADAAHN Cc1nc([C@@H](C)N)cs1 11850450 343025620 /nfs/dbraw/zinc/02/56/20/343025620.db2.gz IXVBHPYKGWVUDT-SCSAIBSYSA-N 0 3 142.227 1.471 50 0 in-vitro ADAAHN Cc1nc2c(s1)[C@H](N)CCC2 11850390 343025624 /nfs/dbraw/zinc/02/56/24/343025624.db2.gz SDXVLTANPSZQGZ-ZCFIWIBFSA-N 0 3 168.265 1.788 50 0 in-vitro ADAAHN Cc1ccc2c(c1)[C@@H](N)CCO2 11849001 343025631 /nfs/dbraw/zinc/02/56/31/343025631.db2.gz LXNRUKZCRQFUCU-VIFPVBQESA-N 0 3 163.220 1.777 50 0 in-vitro ADAAHN Cc1ccc2c(c1)[C@H](N)CCO2 11849000 343025640 /nfs/dbraw/zinc/02/56/40/343025640.db2.gz LXNRUKZCRQFUCU-SECBINFHSA-N 0 3 163.220 1.777 50 0 in-vitro ADAAHN Cc1nc([C@H](C)N)cs1 11850451 343025781 /nfs/dbraw/zinc/02/57/81/343025781.db2.gz IXVBHPYKGWVUDT-BYPYZUCNSA-N 0 3 142.227 1.471 50 0 in-vitro ADAAHN CCC1(CC)COCCN1 11950231 343027269 /nfs/dbraw/zinc/02/72/69/343027269.db2.gz IBUHLOOKFGLSOI-UHFFFAOYSA-N 0 3 143.230 1.165 50 0 ADAAHN CC[C@H](C)[C@H](N)C(=O)NC1CCCC1 11959231 343027500 /nfs/dbraw/zinc/02/75/00/343027500.db2.gz OOWLARASGPSZPE-WPRPVWTQSA-N 0 3 198.310 1.419 50 0 ADAAHN CCCCN(C)C(=O)[C@@H](N)C(C)C 11958960 343027530 /nfs/dbraw/zinc/02/75/30/343027530.db2.gz MTADOTHMMKWQIN-VIFPVBQESA-N 0 3 186.299 1.228 50 0 ADAAHN CC1CCN(C(=O)[C@@H](N)C(C)C)CC1 11958287 343027570 /nfs/dbraw/zinc/02/75/70/343027570.db2.gz BRHRZZLYIWUTFX-JTQLQIEISA-N 0 3 198.310 1.228 50 0 ADAAHN CC(C)[C@H](N)C(=O)Nc1ccccc1 11958536 343027597 /nfs/dbraw/zinc/02/75/97/343027597.db2.gz OVQXACDDVLRVJX-JTQLQIEISA-N 0 3 192.262 1.608 50 0 ADAAHN Cc1cccc(NC(=O)[C@H](C)N)c1 11957584 343027637 /nfs/dbraw/zinc/02/76/37/343027637.db2.gz GRZFTZFNDXZGMG-QMMMGPOBSA-N 0 3 178.235 1.281 50 0 ADAAHN CCCCNC(=O)[C@@H](N)[C@@H](C)CC 11959202 343027737 /nfs/dbraw/zinc/02/77/37/343027737.db2.gz ZCLXOGKYLYWKDL-IUCAKERBSA-N 0 3 186.299 1.276 50 0 ADAAHN CC(C)[C@H](N)C(=O)NC1CCCC1 11958277 343027742 /nfs/dbraw/zinc/02/77/42/343027742.db2.gz GRJJRKRYXRWSAK-VIFPVBQESA-N 0 3 184.283 1.029 50 0 in-vitro ADAAHN C[C@H](N)C(=O)Nc1ccccc1F 11957654 343027772 /nfs/dbraw/zinc/02/77/72/343027772.db2.gz LPXJDWKYNHLYMR-LURJTMIESA-N 0 3 182.198 1.111 50 0 ADAAHN C[C@H](N)C(=O)Nc1ccc(F)cc1 11957660 343027783 /nfs/dbraw/zinc/02/77/83/343027783.db2.gz BPHFFXQGZBVHBW-LURJTMIESA-N 0 3 182.198 1.111 50 0 ADAAHN CC1(C)Cc2cccc(CN)c2O1 12339622 343028086 /nfs/dbraw/zinc/02/80/86/343028086.db2.gz BQEPNISHAAOSFF-UHFFFAOYSA-N 0 3 177.247 1.859 50 0 in-vitro ADAAHN Cc1nc(C)c([C@@H](C)N)s1 12016169 343028207 /nfs/dbraw/zinc/02/82/07/343028207.db2.gz HIJYHZZFVMCOKK-SCSAIBSYSA-N 0 3 156.254 1.780 50 0 in-vitro ADAAHN Cc1nc(C)c([C@H](C)N)s1 12016170 343028267 /nfs/dbraw/zinc/02/82/67/343028267.db2.gz HIJYHZZFVMCOKK-BYPYZUCNSA-N 0 3 156.254 1.780 50 0 in-vitro ADAAHN Cc1ccc(F)c(CN)c1 12359259 343029063 /nfs/dbraw/zinc/02/90/63/343029063.db2.gz YPEIWDJFBUWQRL-UHFFFAOYSA-N 0 3 139.173 1.593 50 0 in-vitro ADAAHN CC(C)NCC(=O)c1ccccc1 12359727 343029080 /nfs/dbraw/zinc/02/90/80/343029080.db2.gz IHVMTNLVDVWAAA-UHFFFAOYSA-N 0 3 177.247 1.867 50 0 in-vitro ADAAHN Cc1ccc(CN)c(F)c1 12359178 343029424 /nfs/dbraw/zinc/02/94/24/343029424.db2.gz QRRUYSDAUXURDL-UHFFFAOYSA-N 0 3 139.173 1.593 50 0 ADAAHN Cc1ccc([C@H](N)CO)c(C)c1 12404586 343030394 /nfs/dbraw/zinc/03/03/94/343030394.db2.gz ZTBLTCBXRVNHQW-SNVBAGLBSA-N 0 3 165.236 1.296 50 0 in-vitro ADAAHN CC(C)c1ccc([C@@H](N)CO)cc1 12404589 343030411 /nfs/dbraw/zinc/03/04/11/343030411.db2.gz XUXBDVIKYGKHEV-NSHDSACASA-N 0 3 179.263 1.802 50 0 in-vitro ADAAHN CC(C)Cn1ccc([C@H]2CCCN2)n1 12398548 343030452 /nfs/dbraw/zinc/03/04/52/343030452.db2.gz WSAYFFFOBOPENA-SNVBAGLBSA-N 0 3 193.294 1.964 50 0 ADAAHN CC(C)Cn1ccc([C@@H]2CCCN2)n1 12398547 343030581 /nfs/dbraw/zinc/03/05/81/343030581.db2.gz WSAYFFFOBOPENA-JTQLQIEISA-N 0 3 193.294 1.964 50 0 ADAAHN CC(C)c1ccc([C@H](N)CO)cc1 12404590 343030598 /nfs/dbraw/zinc/03/05/98/343030598.db2.gz XUXBDVIKYGKHEV-LLVKDONJSA-N 0 3 179.263 1.802 50 0 in-vitro ADAAHN C[C@H]1NCCn2c(Cl)ccc21 12505602 343031782 /nfs/dbraw/zinc/03/17/82/343031782.db2.gz XXVWOUMHIVZHED-ZCFIWIBFSA-N 0 3 170.643 1.806 50 0 ADAAHN Cc1ccc2c(c1)CNCCN2 12650112 343031815 /nfs/dbraw/zinc/03/18/15/343031815.db2.gz NJFPGSCEQVZTIQ-UHFFFAOYSA-N 0 3 162.236 1.510 50 0 in-vitro ADAAHN Cc1cccc2c1NCCNC2 12650210 343031850 /nfs/dbraw/zinc/03/18/50/343031850.db2.gz LCZRNBVXQPCCDG-UHFFFAOYSA-N 0 3 162.236 1.510 50 0 in-vitro ADAAHN CC(C)N1C[C@@H]2CCC[C@H](C1)C2=O 12506093 343032001 /nfs/dbraw/zinc/03/20/01/343032001.db2.gz XJMQPSKRAIRWLP-AOOOYVTPSA-N 0 3 181.279 1.696 50 0 in-vitro ADAAHN Cc1ccc(OCCN(C)C)c(N)c1 13992559 343038206 /nfs/dbraw/zinc/03/82/06/343038206.db2.gz KPPKQSJHEUVDFI-UHFFFAOYSA-N 0 3 194.278 1.518 50 0 ADAAHN Cc1cc(N)ccc1OCCN(C)C 14630447 343039757 /nfs/dbraw/zinc/03/97/57/343039757.db2.gz RQZUMYLTTXQIQZ-UHFFFAOYSA-N 0 3 194.278 1.518 50 0 in-vitro ADAAHN Cc1ccc(N)c(OCCN(C)C)c1 14629674 343039869 /nfs/dbraw/zinc/03/98/69/343039869.db2.gz VKTVSYDVBNOYND-UHFFFAOYSA-N 0 3 194.278 1.518 50 0 in-vitro ADAAHN Cc1cc(OCCN(C)C)ccc1N 14630753 343039873 /nfs/dbraw/zinc/03/98/73/343039873.db2.gz GQHVHULTVSIAAR-UHFFFAOYSA-N 0 3 194.278 1.518 50 0 in-vitro ADAAHN Cc1ccc2nc(CN)cn2c1 14807797 343040177 /nfs/dbraw/zinc/04/01/77/343040177.db2.gz AXPYEDCFAFVWAD-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 ADAAHN Cc1cc2[nH]ccc2cn1 15021972 343041454 /nfs/dbraw/zinc/04/14/54/343041454.db2.gz PCAVQKASMKODDC-UHFFFAOYSA-N 0 3 132.166 1.871 50 0 ADAAHN Cc1cccnc1CNC(C)C 15635472 343042093 /nfs/dbraw/zinc/04/20/93/343042093.db2.gz CVABCKIDOTTWHW-UHFFFAOYSA-N 0 3 164.252 1.888 50 0 in-vitro ADAAHN CCc1nc2ccc(N)cc2[nH]1 15974389 343043132 /nfs/dbraw/zinc/04/31/32/343043132.db2.gz RJAJOQCGFBMAKT-UHFFFAOYSA-N 0 3 161.208 1.708 50 0 in-vitro ADAAHN Cc1ccsc1CNCCO 16363173 343043543 /nfs/dbraw/zinc/04/35/43/343043543.db2.gz YVOGNJUGEMHXNN-UHFFFAOYSA-N 0 3 171.265 1.138 50 0 in-vitro ADAAHN CCCC(=O)NC1CCN(CC)CC1 16606134 343043974 /nfs/dbraw/zinc/04/39/74/343043974.db2.gz QDDWYZAEYVGDRK-UHFFFAOYSA-N 0 3 198.310 1.387 50 0 ADAAHN CCCCC(=O)NC1CCN(C)CC1 16604141 343044190 /nfs/dbraw/zinc/04/41/90/343044190.db2.gz UVGUVYDFTLPORM-UHFFFAOYSA-N 0 3 198.310 1.387 50 0 ADAAHN Cc1cc2nc(N)[nH]c2cc1C 17025187 343045583 /nfs/dbraw/zinc/04/55/83/343045583.db2.gz YPFQISHSXCFZMU-UHFFFAOYSA-N 0 3 161.208 1.762 50 0 in-vitro ADAAHN CCc1noc(C)c1CN 19042555 343049179 /nfs/dbraw/zinc/04/91/79/343049179.db2.gz MQUDDYGQTBAJOB-UHFFFAOYSA-N 0 3 140.186 1.004 50 0 in-vitro ADAAHN CN(C)c1ccncc1 19075763 343049226 /nfs/dbraw/zinc/04/92/26/343049226.db2.gz VHYFNPMBLIVWCW-UHFFFAOYSA-N 0 3 122.171 1.148 50 0 in-vitro ADAAHN CC(C)c1noc([C@@H]2CCCN2)n1 19089604 343049826 /nfs/dbraw/zinc/04/98/26/343049826.db2.gz GSWFRCZSMPURBZ-ZETCQYMHSA-N 0 3 181.239 1.618 50 0 in-vitro ADAAHN CCc1nc(CN)cs1 19089816 343049846 /nfs/dbraw/zinc/04/98/46/343049846.db2.gz HZZPGOJICYGVTC-UHFFFAOYSA-N 0 3 142.227 1.164 50 0 ADAAHN CC(C)c1noc([C@H]2CCCN2)n1 19089608 343049910 /nfs/dbraw/zinc/04/99/10/343049910.db2.gz GSWFRCZSMPURBZ-SSDOTTSWSA-N 0 3 181.239 1.618 50 0 in-vitro ADAAHN CCc1ccc(CNC)nc1 19089461 343049916 /nfs/dbraw/zinc/04/99/16/343049916.db2.gz QJGRCDJXXYZILE-UHFFFAOYSA-N 0 3 150.225 1.363 50 0 in-vitro ADAAHN CCn1cc(CNC(C)C)cn1 19089140 343049940 /nfs/dbraw/zinc/04/99/40/343049940.db2.gz KWQPUHNIFAGYSP-UHFFFAOYSA-N 0 3 167.256 1.401 50 0 ADAAHN Cc1nn(C(C)C)c(C)c1CN 19089129 343049961 /nfs/dbraw/zinc/04/99/61/343049961.db2.gz XHIVHOMPHCAFGV-UHFFFAOYSA-N 0 3 167.256 1.540 50 0 in-vitro ADAAHN CCC1(CC)CNCCO1 19091048 343050129 /nfs/dbraw/zinc/05/01/29/343050129.db2.gz LASBQIGGDYZBRE-UHFFFAOYSA-N 0 3 143.230 1.165 50 0 in-vitro ADAAHN CC[C@H](N)c1ccccn1 19091456 343050135 /nfs/dbraw/zinc/05/01/35/343050135.db2.gz ARIBPNACTHQUIK-ZETCQYMHSA-N 0 3 136.198 1.491 50 0 in-vitro ADAAHN CC[C@H](NC)c1ccccn1 19091464 343050162 /nfs/dbraw/zinc/05/01/62/343050162.db2.gz PZDVEUZUKAGTFJ-QMMMGPOBSA-N 0 3 150.225 1.752 50 0 in-vitro ADAAHN CC(C)[C@H](N)c1ccccn1 19091471 343050256 /nfs/dbraw/zinc/05/02/56/343050256.db2.gz DQKQDUXKROXADZ-VIFPVBQESA-N 0 3 150.225 1.737 50 0 in-vitro ADAAHN Cc1nc2c(s1)CCC[C@H]2N 19090405 343050299 /nfs/dbraw/zinc/05/02/99/343050299.db2.gz ZJBTYOOUBNTZSE-ZCFIWIBFSA-N 0 3 168.265 1.788 50 0 ADAAHN CC[C@@H](N)c1ccccn1 19091453 343050318 /nfs/dbraw/zinc/05/03/18/343050318.db2.gz ARIBPNACTHQUIK-SSDOTTSWSA-N 0 3 136.198 1.491 50 0 in-vitro ADAAHN CC(C)[C@@H](N)c1ccccn1 19091467 343050360 /nfs/dbraw/zinc/05/03/60/343050360.db2.gz DQKQDUXKROXADZ-SECBINFHSA-N 0 3 150.225 1.737 50 0 in-vitro ADAAHN Cc1ccc2[nH]nc(CN)c2c1 19092369 343050625 /nfs/dbraw/zinc/05/06/25/343050625.db2.gz YPJDAMOTHFUFQE-UHFFFAOYSA-N 0 3 161.208 1.330 50 0 in-vitro ADAAHN Cc1ccc2n[nH]c(CN)c2c1 19092369 343050628 /nfs/dbraw/zinc/05/06/28/343050628.db2.gz YPJDAMOTHFUFQE-UHFFFAOYSA-N 0 3 161.208 1.330 50 0 in-vitro ADAAHN CCn1nc(CN)c2ccccc21 19092701 343050632 /nfs/dbraw/zinc/05/06/32/343050632.db2.gz QLNZFAIMLJLEKL-UHFFFAOYSA-N 0 3 175.235 1.515 50 0 in-vitro ADAAHN CC[C@@H](N)c1ncccc1C 19091979 343050642 /nfs/dbraw/zinc/05/06/42/343050642.db2.gz KYBITTXNIHENDH-MRVPVSSYSA-N 0 3 150.225 1.800 50 0 in-vitro ADAAHN Cc1nc(C)c(CN)s1 19092408 343050680 /nfs/dbraw/zinc/05/06/80/343050680.db2.gz ODTDYSAMTDHVSL-UHFFFAOYSA-N 0 3 142.227 1.219 50 0 in-vitro ADAAHN CCc1ccccc1OC1CNC1 19091802 343050689 /nfs/dbraw/zinc/05/06/89/343050689.db2.gz NJGYOWSWKXYISQ-UHFFFAOYSA-N 0 3 177.247 1.600 50 0 in-vitro ADAAHN Cc1cccnc1[C@@H](C)N 19092606 343050703 /nfs/dbraw/zinc/05/07/03/343050703.db2.gz PWLIYNAODUMYSS-SSDOTTSWSA-N 0 3 136.198 1.410 50 0 in-vitro ADAAHN Cc1cccnc1[C@H](N)C1CC1 19092866 343050721 /nfs/dbraw/zinc/05/07/21/343050721.db2.gz LBRBZJUBGVFGGD-SECBINFHSA-N 0 3 162.236 1.800 50 0 in-vitro ADAAHN CCc1nc(C)c(CN)s1 19092637 343050730 /nfs/dbraw/zinc/05/07/30/343050730.db2.gz CSPLHIGERKRTEJ-UHFFFAOYSA-N 0 3 156.254 1.473 50 0 ADAAHN Cc1ccc2c(c1)c(CN)nn2C 19092335 343050783 /nfs/dbraw/zinc/05/07/83/343050783.db2.gz JSJULHWQCDKODV-UHFFFAOYSA-N 0 3 175.235 1.340 50 0 in-vitro ADAAHN CCc1cccc(OC2CNC2)c1 19091813 343050800 /nfs/dbraw/zinc/05/08/00/343050800.db2.gz XVCVJCHQPWGDCY-UHFFFAOYSA-N 0 3 177.247 1.600 50 0 in-vitro ADAAHN Cc1cccnc1[C@@H](N)C1CC1 19092864 343050839 /nfs/dbraw/zinc/05/08/39/343050839.db2.gz LBRBZJUBGVFGGD-VIFPVBQESA-N 0 3 162.236 1.800 50 0 in-vitro ADAAHN CC[C@H](N)c1ncccc1C 19091983 343050866 /nfs/dbraw/zinc/05/08/66/343050866.db2.gz KYBITTXNIHENDH-QMMMGPOBSA-N 0 3 150.225 1.800 50 0 in-vitro ADAAHN Cc1cccc(OC2CNC2)c1 19091795 343050877 /nfs/dbraw/zinc/05/08/77/343050877.db2.gz JBYYBRKRSBFVSE-UHFFFAOYSA-N 0 3 163.220 1.346 50 0 ADAAHN Cc1cccc(C)c1OC1CNC1 19091799 343050888 /nfs/dbraw/zinc/05/08/88/343050888.db2.gz KWVYNBCMSWIINH-UHFFFAOYSA-N 0 3 177.247 1.654 50 0 in-vitro ADAAHN Cc1ccc(NC(=O)[C@@H](C)N)c(F)c1 19093293 343051094 /nfs/dbraw/zinc/05/10/94/343051094.db2.gz XGYLFDYWWCUFGE-SSDOTTSWSA-N 0 3 196.225 1.420 50 0 in-vitro ADAAHN Cc1ccc(NC(=O)[C@H](C)N)c(F)c1 19093295 343051132 /nfs/dbraw/zinc/05/11/32/343051132.db2.gz XGYLFDYWWCUFGE-ZETCQYMHSA-N 0 3 196.225 1.420 50 0 in-vitro ADAAHN Cc1ccc(F)cc1NC(=O)[C@@H](C)N 19093207 343051135 /nfs/dbraw/zinc/05/11/35/343051135.db2.gz LRLANKZFVCBTMO-SSDOTTSWSA-N 0 3 196.225 1.420 50 0 in-vitro ADAAHN Cc1ccc(F)cc1NC(=O)[C@H](C)N 19093209 343051149 /nfs/dbraw/zinc/05/11/49/343051149.db2.gz LRLANKZFVCBTMO-ZETCQYMHSA-N 0 3 196.225 1.420 50 0 in-vitro ADAAHN Cc1cc(F)ccc1NC(=O)[C@H](C)N 19093269 343051155 /nfs/dbraw/zinc/05/11/55/343051155.db2.gz VWIJYTLNVUJJLI-ZETCQYMHSA-N 0 3 196.225 1.420 50 0 ADAAHN Cc1cc(C)nc(N)c1 19118456 343051592 /nfs/dbraw/zinc/05/15/92/343051592.db2.gz BRBUBVKGJRPRRD-UHFFFAOYSA-N 0 3 122.171 1.281 50 0 in-vivo ADAAHN CN(C)[C@H](CN)c1cccc(Cl)c1 19201723 343052037 /nfs/dbraw/zinc/05/20/37/343052037.db2.gz MSSOZCIZQIKCDH-SNVBAGLBSA-N 0 3 198.697 1.901 50 0 in-vitro ADAAHN CN(C)CCNCc1ccsc1 19256342 343052077 /nfs/dbraw/zinc/05/20/77/343052077.db2.gz AQFCIMZHLZBDBG-UHFFFAOYSA-N 0 3 184.308 1.399 50 0 ADAAHN CN(C)[C@@H](CN)c1cccc(Cl)c1 19201721 343052113 /nfs/dbraw/zinc/05/21/13/343052113.db2.gz MSSOZCIZQIKCDH-JTQLQIEISA-N 0 3 198.697 1.901 50 0 in-vitro ADAAHN CN(C)[C@@H](CN)c1ccsc1 19260834 343052405 /nfs/dbraw/zinc/05/24/05/343052405.db2.gz JLSSIEXZXYNSOE-QMMMGPOBSA-N 0 3 170.281 1.310 50 0 ADAAHN CC(C)N1CCc2nc(N)sc2C1 19260218 343052452 /nfs/dbraw/zinc/05/24/52/343052452.db2.gz BXIPZMYZBYKUBQ-UHFFFAOYSA-N 0 3 197.307 1.492 50 0 in-vitro ADAAHN CC(C)Oc1cc(CN)ccn1 19273654 343052703 /nfs/dbraw/zinc/05/27/03/343052703.db2.gz QMZPLCOKXAKKSW-UHFFFAOYSA-N 0 3 166.224 1.328 50 0 in-vitro ADAAHN Cc1nc(C(C)(C)N)sc1C 19721894 343059067 /nfs/dbraw/zinc/05/90/67/343059067.db2.gz HJWRHDJXXOCCBQ-UHFFFAOYSA-N 0 3 170.281 1.954 50 0 in-vitro ADAAHN CNCC(=O)Nc1cccc(C)c1 19279590 343052888 /nfs/dbraw/zinc/05/28/88/343052888.db2.gz AABBXCOIMSHCCT-UHFFFAOYSA-N 0 3 178.235 1.153 50 0 ADAAHN CN1CCC[C@H]1c1cccnc1N 19300070 343052988 /nfs/dbraw/zinc/05/29/88/343052988.db2.gz IFQQQYVVFJFUMU-VIFPVBQESA-N 0 3 177.251 1.431 50 0 biogenic,in-vitro ADAAHN CN(C)[C@H](CN)c1ccccc1F 19391532 343053952 /nfs/dbraw/zinc/05/39/52/343053952.db2.gz SHXWXJULVODFTN-SNVBAGLBSA-N 0 3 182.242 1.387 50 0 in-vitro ADAAHN CC(C)Oc1ncccc1CN 19398401 343054036 /nfs/dbraw/zinc/05/40/36/343054036.db2.gz WVDJPTOJLZXHJV-UHFFFAOYSA-N 0 3 166.224 1.328 50 0 in-vitro ADAAHN CNCC(=O)Nc1cccc(Cl)c1 19400164 343054067 /nfs/dbraw/zinc/05/40/67/343054067.db2.gz LGDBZEAQDWZKIZ-UHFFFAOYSA-N 0 3 198.653 1.498 50 0 in-vitro ADAAHN CCCCNC(=O)[C@@H]1CCCCN1 19412693 343054302 /nfs/dbraw/zinc/05/43/02/343054302.db2.gz AFMQOXCZTGWEOE-VIFPVBQESA-N 0 3 184.283 1.045 50 0 ADAAHN CC[C@H](C)NC(=O)[C@@H]1CCCCN1 19411103 343054308 /nfs/dbraw/zinc/05/43/08/343054308.db2.gz RHEQOXRQIHTPKP-IUCAKERBSA-N 0 3 184.283 1.043 50 0 ADAAHN CCCCN(C)c1ncccc1CN 19405594 343054349 /nfs/dbraw/zinc/05/43/49/343054349.db2.gz GBRAFOCKFRIYGK-UHFFFAOYSA-N 0 3 193.294 1.777 50 0 ADAAHN CCCCNC(=O)[C@H]1CCCCN1 19412695 343054453 /nfs/dbraw/zinc/05/44/53/343054453.db2.gz AFMQOXCZTGWEOE-SECBINFHSA-N 0 3 184.283 1.045 50 0 ADAAHN CCCCN(C)C(=O)[C@@H]1CCCCN1 19408734 343054477 /nfs/dbraw/zinc/05/44/77/343054477.db2.gz GCYGDERTFQMMHL-JTQLQIEISA-N 0 3 198.310 1.387 50 0 ADAAHN CC[C@H](C)NC(=O)[C@H]1CCCCN1 19411107 343054486 /nfs/dbraw/zinc/05/44/86/343054486.db2.gz RHEQOXRQIHTPKP-DTWKUNHWSA-N 0 3 184.283 1.043 50 0 ADAAHN CCCCN(C)C(=O)[C@H]1CCCCN1 19408736 343054639 /nfs/dbraw/zinc/05/46/39/343054639.db2.gz GCYGDERTFQMMHL-SNVBAGLBSA-N 0 3 198.310 1.387 50 0 ADAAHN CC(C)[C@H](N)C(=O)N1CCC[C@@H](C)C1 19440818 343055539 /nfs/dbraw/zinc/05/55/39/343055539.db2.gz UBZFFQTZCMDNDG-ZJUUUORDSA-N 0 3 198.310 1.228 50 0 ADAAHN CC(C)[C@H](N)C(=O)N1CCC[C@H](C)C1 19440822 343055673 /nfs/dbraw/zinc/05/56/73/343055673.db2.gz UBZFFQTZCMDNDG-UWVGGRQHSA-N 0 3 198.310 1.228 50 0 ADAAHN CCC(CC)N1CCC(=O)CC1 19471088 343055740 /nfs/dbraw/zinc/05/57/40/343055740.db2.gz NUWRORAIHKGQGZ-UHFFFAOYSA-N 0 3 169.268 1.840 50 0 in-vitro ADAAHN CC(C)[C@@H](N)C(=O)N1CCC[C@H](C)C1 19440820 343055808 /nfs/dbraw/zinc/05/58/08/343055808.db2.gz UBZFFQTZCMDNDG-VHSXEESVSA-N 0 3 198.310 1.228 50 0 ADAAHN CC(C)[C@@H](N)C(=O)N1CCCCCC1 19476033 343056200 /nfs/dbraw/zinc/05/62/00/343056200.db2.gz HBAGBQFDEPESAM-SNVBAGLBSA-N 0 3 198.310 1.372 50 0 ADAAHN CN(C)Cc1cccc(C(N)=S)c1 19487010 343056356 /nfs/dbraw/zinc/05/63/56/343056356.db2.gz GJLMWZAGMQHFAP-UHFFFAOYSA-N 0 3 194.303 1.382 50 0 in-vitro ADAAHN CC(C)[C@@H](N)c1nnc2ccccn12 19488559 343056643 /nfs/dbraw/zinc/05/66/43/343056643.db2.gz MECUKSMMKPCGQW-SECBINFHSA-N 0 3 190.250 1.385 50 0 in-vitro ADAAHN CCCCN(C)C(=O)[C@H](N)C(C)C 19488580 343056673 /nfs/dbraw/zinc/05/66/73/343056673.db2.gz MTADOTHMMKWQIN-SECBINFHSA-N 0 3 186.299 1.228 50 0 ADAAHN CC1CCN(C(=O)[C@H](N)C(C)C)CC1 19509896 343056682 /nfs/dbraw/zinc/05/66/82/343056682.db2.gz BRHRZZLYIWUTFX-SNVBAGLBSA-N 0 3 198.310 1.228 50 0 ADAAHN CC(C)[C@@H](N)C(=O)Nc1ccccc1 19504127 343056763 /nfs/dbraw/zinc/05/67/63/343056763.db2.gz OVQXACDDVLRVJX-SNVBAGLBSA-N 0 3 192.262 1.608 50 0 ADAAHN CC(C)[C@@H](N)C(=O)NC1CCCC1 19504032 343056770 /nfs/dbraw/zinc/05/67/70/343056770.db2.gz GRJJRKRYXRWSAK-SECBINFHSA-N 0 3 184.283 1.029 50 0 in-vitro ADAAHN CC(C)[C@H](N)c1nnc2ccccn12 19488560 343056779 /nfs/dbraw/zinc/05/67/79/343056779.db2.gz MECUKSMMKPCGQW-VIFPVBQESA-N 0 3 190.250 1.385 50 0 in-vitro ADAAHN CC(C)[C@H](N)C(=O)N1CCCC[C@H]1C 19518017 343057040 /nfs/dbraw/zinc/05/70/40/343057040.db2.gz DDTXBHAYTWILLZ-ZJUUUORDSA-N 0 3 198.310 1.371 50 0 ADAAHN CC(C)[C@H](N)C(=O)N1CCCC[C@@H]1C 19518015 343057179 /nfs/dbraw/zinc/05/71/79/343057179.db2.gz DDTXBHAYTWILLZ-UWVGGRQHSA-N 0 3 198.310 1.371 50 0 ADAAHN Cc1nn(C(C)(C)C)c(C)c1CN 19510523 343057185 /nfs/dbraw/zinc/05/71/85/343057185.db2.gz DCZUHXFSOGEOJW-UHFFFAOYSA-N 0 3 181.283 1.714 50 0 in-vitro ADAAHN CN(C)CCN(C)Cc1ccccc1 19607024 343057541 /nfs/dbraw/zinc/05/75/41/343057541.db2.gz IZWSMPBRVDZXBV-UHFFFAOYSA-N 0 3 192.306 1.680 50 0 ADAAHN CN(C)[C@H](CN)c1ccccc1Cl 19581467 343057552 /nfs/dbraw/zinc/05/75/52/343057552.db2.gz JXJCCQYPULQIKT-SNVBAGLBSA-N 0 3 198.697 1.901 50 0 in-vitro ADAAHN CN1CCCN(Cc2ccco2)CC1 19537159 343057590 /nfs/dbraw/zinc/05/75/90/343057590.db2.gz LSCSTYOSEHNAJO-UHFFFAOYSA-N 0 3 194.278 1.417 50 0 ADAAHN Cc1cccc(NC(=O)C(C)(C)N)c1 19672520 343058038 /nfs/dbraw/zinc/05/80/38/343058038.db2.gz SWVGVVJSJCHAKG-UHFFFAOYSA-N 0 3 192.262 1.671 50 0 ADAAHN Cc1nccc([C@H]2CCCCN2)n1 19686152 343058162 /nfs/dbraw/zinc/05/81/62/343058162.db2.gz XHBAYFLRVQYGAX-SECBINFHSA-N 0 3 177.251 1.600 50 0 ADAAHN CN(C)[C@H](CN)c1cccs1 19702313 343058459 /nfs/dbraw/zinc/05/84/59/343058459.db2.gz RVHCVEZJFGCTCX-SSDOTTSWSA-N 0 3 170.281 1.310 50 0 in-vitro ADAAHN Cc1cc(C)nc([C@H]2CCCN2)n1 19686328 343058570 /nfs/dbraw/zinc/05/85/70/343058570.db2.gz FQXURXCPCNLDLO-SECBINFHSA-N 0 3 177.251 1.518 50 0 ADAAHN Cc1cc(C)nc([C@@H]2CCCN2)n1 19686326 343058589 /nfs/dbraw/zinc/05/85/89/343058589.db2.gz FQXURXCPCNLDLO-VIFPVBQESA-N 0 3 177.251 1.518 50 0 ADAAHN Cc1ccnc([C@H]2CCCN2)n1 19686184 343058600 /nfs/dbraw/zinc/05/86/00/343058600.db2.gz OPWLBSAEKMFVTP-MRVPVSSYSA-N 0 3 163.224 1.210 50 0 ADAAHN CN(C)[C@@H](CN)c1cccs1 19702311 343058677 /nfs/dbraw/zinc/05/86/77/343058677.db2.gz RVHCVEZJFGCTCX-ZETCQYMHSA-N 0 3 170.281 1.310 50 0 in-vitro ADAAHN Cc1csc(C(C)(C)N)n1 19721892 343058968 /nfs/dbraw/zinc/05/89/68/343058968.db2.gz QAMMWXBMUFXQEB-UHFFFAOYSA-N 0 3 156.254 1.645 50 0 in-vitro ADAAHN CC(C)NC(=O)c1cccc(CN)c1 19722448 343058989 /nfs/dbraw/zinc/05/89/89/343058989.db2.gz FAFLYOXNDXWVSR-UHFFFAOYSA-N 0 3 192.262 1.284 50 0 in-vitro ADAAHN CCCNC(=O)c1cccc(CN)c1 19722452 343059056 /nfs/dbraw/zinc/05/90/56/343059056.db2.gz FDZOGUWYAAPRKR-UHFFFAOYSA-N 0 3 192.262 1.285 50 0 in-vitro ADAAHN CN1CCNC[C@@H]1c1ccccc1 19735519 343059340 /nfs/dbraw/zinc/05/93/40/343059340.db2.gz FUGQHVIDCRUGMP-LLVKDONJSA-N 0 3 176.263 1.263 50 0 ADAAHN CN(C)C[C@@H](N)c1ccccc1 19735617 343059362 /nfs/dbraw/zinc/05/93/62/343059362.db2.gz NPGAXSHDDOESHB-SNVBAGLBSA-N 0 3 164.252 1.248 50 0 in-vitro ADAAHN C[C@H](NCCC(N)=O)c1ccccc1 19736894 343059447 /nfs/dbraw/zinc/05/94/47/343059447.db2.gz HZCIUSQVJMZLEZ-VIFPVBQESA-N 0 3 192.262 1.213 50 0 ADAAHN CN(C)[C@@H](CN)c1cccc(F)c1 19735772 343059470 /nfs/dbraw/zinc/05/94/70/343059470.db2.gz JDBOOJQLAVTZQE-JTQLQIEISA-N 0 3 182.242 1.387 50 0 in-vitro ADAAHN CN(C)[C@H](CN)c1cccc(F)c1 19735773 343059506 /nfs/dbraw/zinc/05/95/06/343059506.db2.gz JDBOOJQLAVTZQE-SNVBAGLBSA-N 0 3 182.242 1.387 50 0 in-vitro ADAAHN CN1CCNC[C@H]1c1ccccc1 19735520 343059530 /nfs/dbraw/zinc/05/95/30/343059530.db2.gz FUGQHVIDCRUGMP-NSHDSACASA-N 0 3 176.263 1.263 50 0 ADAAHN CN(C)C[C@H](N)c1ccccc1 19735618 343059554 /nfs/dbraw/zinc/05/95/54/343059554.db2.gz NPGAXSHDDOESHB-JTQLQIEISA-N 0 3 164.252 1.248 50 0 in-vitro ADAAHN C[C@H](N)c1nc2ccccc2n1C 19734273 343059619 /nfs/dbraw/zinc/05/96/19/343059619.db2.gz RPQJEKDKGMFLHE-ZETCQYMHSA-N 0 3 175.235 1.593 50 0 ADAAHN C[C@H](N)c1cn2ccccc2n1 19765376 343059824 /nfs/dbraw/zinc/05/98/24/343059824.db2.gz JFYSCZFFBRGSBA-ZETCQYMHSA-N 0 3 161.208 1.354 50 0 in-vitro ADAAHN Cc1cccc2ncc(CN)n12 19767716 343059990 /nfs/dbraw/zinc/05/99/90/343059990.db2.gz WLWOZGUOZMZUKJ-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 ADAAHN Cc1ccc2ncc(CN)n2c1 19767715 343060018 /nfs/dbraw/zinc/06/00/18/343060018.db2.gz CUHMZCGKUIOMAO-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 ADAAHN Cc1ccn2c(CN)cnc2c1 19767714 343060065 /nfs/dbraw/zinc/06/00/65/343060065.db2.gz DREWDYPXEFVAMR-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 ADAAHN CN(C)C[C@H](N)c1ccc(Cl)cc1 19821304 343061231 /nfs/dbraw/zinc/06/12/31/343061231.db2.gz DRPWRSKKGNNKEQ-JTQLQIEISA-N 0 3 198.697 1.901 50 0 in-vitro ADAAHN CN(C)C[C@H](N)c1cccs1 19821507 343061273 /nfs/dbraw/zinc/06/12/73/343061273.db2.gz DFNDVNBHLCZMDQ-ZETCQYMHSA-N 0 3 170.281 1.310 50 0 ADAAHN CN(C)C[C@@H](N)c1ccc(Cl)cc1 19821302 343061419 /nfs/dbraw/zinc/06/14/19/343061419.db2.gz DRPWRSKKGNNKEQ-SNVBAGLBSA-N 0 3 198.697 1.901 50 0 in-vitro ADAAHN CN(C)C[C@@H](N)c1ccc(F)cc1 19821250 343061464 /nfs/dbraw/zinc/06/14/64/343061464.db2.gz DCPXWPIELFCMFQ-SNVBAGLBSA-N 0 3 182.242 1.387 50 0 ADAAHN CN(C)C[C@H](N)c1ccc(F)cc1 19821252 343061626 /nfs/dbraw/zinc/06/16/26/343061626.db2.gz DCPXWPIELFCMFQ-JTQLQIEISA-N 0 3 182.242 1.387 50 0 ADAAHN CN(C)C[C@@H](N)c1cccs1 19821505 343061639 /nfs/dbraw/zinc/06/16/39/343061639.db2.gz DFNDVNBHLCZMDQ-SSDOTTSWSA-N 0 3 170.281 1.310 50 0 ADAAHN Cc1ccc2c(c1)[C@H](N)CO2 19875252 343062625 /nfs/dbraw/zinc/06/26/25/343062625.db2.gz WGLRJXANNLVGSH-MRVPVSSYSA-N 0 3 149.193 1.387 50 0 ADAAHN Cc1ccc2c(c1)[C@@H](N)CO2 19875253 343062647 /nfs/dbraw/zinc/06/26/47/343062647.db2.gz WGLRJXANNLVGSH-QMMMGPOBSA-N 0 3 149.193 1.387 50 0 ADAAHN CC(C)N1CCN(C2CCCC2)CC1 19900124 343063822 /nfs/dbraw/zinc/06/38/22/343063822.db2.gz SGFFXDHXCZIMGU-UHFFFAOYSA-N 0 3 196.338 1.955 50 0 ADAAHN Cc1cnc2ccc(N)cn12 19953348 343064972 /nfs/dbraw/zinc/06/49/72/343064972.db2.gz WDSNBPOJRYJXOV-UHFFFAOYSA-N 0 3 147.181 1.225 50 0 in-vitro ADAAHN Cc1cnn(C2CCN(C)CC2)c1N 20051244 343066319 /nfs/dbraw/zinc/06/63/19/343066319.db2.gz ZXGHLPMDSDKGPG-UHFFFAOYSA-N 0 3 194.282 1.040 50 0 ADAAHN COc1ccc(NCCN(C)C)cc1 20056119 343066634 /nfs/dbraw/zinc/06/66/34/343066634.db2.gz DGUHANJFDCQQPF-UHFFFAOYSA-N 0 3 194.278 1.669 50 0 ADAAHN CN(C)C[C@@H]1CNc2ccccc2O1 20074058 343067074 /nfs/dbraw/zinc/06/70/74/343067074.db2.gz SXSPDHMTKDSZBO-VIFPVBQESA-N 0 3 192.262 1.421 50 0 in-vitro ADAAHN Cc1ccc(N)c(CN(C)C)c1 20080853 343067106 /nfs/dbraw/zinc/06/71/06/343067106.db2.gz HVBWWYJEFVLUKO-UHFFFAOYSA-N 0 3 164.252 1.639 50 0 in-vitro ADAAHN CC(C)N(C)c1ccccc1CN 20075548 343067119 /nfs/dbraw/zinc/06/71/19/343067119.db2.gz DGOMQHGYXXPSEL-UHFFFAOYSA-N 0 3 178.279 1.990 50 0 in-vitro ADAAHN CN(C)C[C@H]1CNc2ccccc2O1 20074060 343067123 /nfs/dbraw/zinc/06/71/23/343067123.db2.gz SXSPDHMTKDSZBO-SECBINFHSA-N 0 3 192.262 1.421 50 0 in-vitro ADAAHN Cc1noc(C)c1CNC1CC1 20252761 343069887 /nfs/dbraw/zinc/06/98/87/343069887.db2.gz WOQINBWXORXYAX-UHFFFAOYSA-N 0 3 166.224 1.543 50 0 in-vitro ADAAHN Cc1nc(CN)c2ccccn12 20222743 343069913 /nfs/dbraw/zinc/06/99/13/343069913.db2.gz WODJFFZXEUOKPC-UHFFFAOYSA-N 0 3 161.208 1.101 50 0 ADAAHN CCCCN1CCOCC1 20254956 343070380 /nfs/dbraw/zinc/07/03/80/343070380.db2.gz LMRKVKPRHROQRR-UHFFFAOYSA-N 0 3 143.230 1.119 50 0 ADAAHN C[C@H]1CNCC2(CCCCC2)O1 20262982 343070482 /nfs/dbraw/zinc/07/04/82/343070482.db2.gz PAKWDSYXCRDNJZ-VIFPVBQESA-N 0 3 169.268 1.698 50 0 ADAAHN CN1CCNC[C@H]1c1ccccc1F 20268278 343070671 /nfs/dbraw/zinc/07/06/71/343070671.db2.gz XDEGAOYPBFQQAL-NSHDSACASA-N 0 3 194.253 1.402 50 0 in-vitro ADAAHN CN1CCNC[C@@H]1c1ccccc1F 20268276 343070685 /nfs/dbraw/zinc/07/06/85/343070685.db2.gz XDEGAOYPBFQQAL-LLVKDONJSA-N 0 3 194.253 1.402 50 0 in-vitro ADAAHN CN1CCNC[C@@H]1c1ccc(F)cc1 20268279 343070900 /nfs/dbraw/zinc/07/09/00/343070900.db2.gz OCWJMPPDFGXEOY-LLVKDONJSA-N 0 3 194.253 1.402 50 0 ADAAHN Cc1cc([C@H]2CCCN2)no1 20281418 343070950 /nfs/dbraw/zinc/07/09/50/343070950.db2.gz QHCHHBRSMFGRQX-SSDOTTSWSA-N 0 3 152.197 1.408 50 0 in-vitro ADAAHN Cc1cc([C@@H]2CCCN2)no1 20281414 343070984 /nfs/dbraw/zinc/07/09/84/343070984.db2.gz QHCHHBRSMFGRQX-ZETCQYMHSA-N 0 3 152.197 1.408 50 0 in-vitro ADAAHN CN1CCNC[C@H]1c1ccc(F)cc1 20268280 343070996 /nfs/dbraw/zinc/07/09/96/343070996.db2.gz OCWJMPPDFGXEOY-NSHDSACASA-N 0 3 194.253 1.402 50 0 ADAAHN Cc1cccc(CNCCO)c1 20305912 343071066 /nfs/dbraw/zinc/07/10/66/343071066.db2.gz YORIPKCDWWMGQR-UHFFFAOYSA-N 0 3 165.236 1.077 50 0 in-vitro ADAAHN Cc1nccn1-c1ccncc1N 20370485 343072397 /nfs/dbraw/zinc/07/23/97/343072397.db2.gz YXUWIKLEKQXBAW-UHFFFAOYSA-N 0 3 174.207 1.158 50 0 in-vitro ADAAHN Cc1cc(C)n(-c2ccncc2N)n1 20370488 343072490 /nfs/dbraw/zinc/07/24/90/343072490.db2.gz GXKQROUZWRADJE-UHFFFAOYSA-N 0 3 188.234 1.466 50 0 ADAAHN C[C@H](N)c1cscn1 20417914 343072601 /nfs/dbraw/zinc/07/26/01/343072601.db2.gz QNBSQSRLKMIEAH-BYPYZUCNSA-N 0 3 128.200 1.163 50 0 in-vitro ADAAHN Cc1cc(C)nc(CN)c1 20418232 343072811 /nfs/dbraw/zinc/07/28/11/343072811.db2.gz UBRILBGVODOPFV-UHFFFAOYSA-N 0 3 136.198 1.157 50 0 in-vitro ADAAHN Cc1c(CN)nnn1-c1ccccc1 20390919 343073002 /nfs/dbraw/zinc/07/30/02/343073002.db2.gz CHWXIUBUWXUIIT-UHFFFAOYSA-N 0 3 188.234 1.034 50 0 ADAAHN Cc1nc(N2CCNCC2)sc1C 20439840 343073157 /nfs/dbraw/zinc/07/31/57/343073157.db2.gz XFKCBYOBDPYRRI-UHFFFAOYSA-N 0 3 197.307 1.170 50 0 ADAAHN Cc1nc([C@H]2CCCN2)cs1 20439391 343073219 /nfs/dbraw/zinc/07/32/19/343073219.db2.gz YWRBPTPMAPGUPQ-SSDOTTSWSA-N 0 3 168.265 1.876 50 0 in-vitro ADAAHN Cc1nc([C@@H]2CCCN2)cs1 20439386 343073285 /nfs/dbraw/zinc/07/32/85/343073285.db2.gz YWRBPTPMAPGUPQ-ZETCQYMHSA-N 0 3 168.265 1.876 50 0 in-vitro ADAAHN C[C@H]1CNCc2cccnc21 20973338 343074574 /nfs/dbraw/zinc/07/45/74/343074574.db2.gz ZNOZHRNLWDCANL-ZETCQYMHSA-N 0 3 148.209 1.288 50 0 ADAAHN CN(C)CC[C@H](O)c1cccs1 21297816 343075134 /nfs/dbraw/zinc/07/51/34/343075134.db2.gz XWCNSHMHUZCRLN-QMMMGPOBSA-N 0 3 185.292 1.733 50 0 in-vitro ADAAHN Cc1ccc([C@@H](O)CN)s1 21949059 343075747 /nfs/dbraw/zinc/07/57/47/343075747.db2.gz NEIZNZWUPNQLKJ-LURJTMIESA-N 0 3 157.238 1.049 50 0 ADAAHN CC[C@H](N)c1ccc(C)o1 21949500 343076095 /nfs/dbraw/zinc/07/60/95/343076095.db2.gz YLNWJSHBHAFMAT-ZETCQYMHSA-N 0 3 139.198 1.998 50 0 ADAAHN C[C@H](N)c1c(F)cccc1F 21950203 343076134 /nfs/dbraw/zinc/07/61/34/343076134.db2.gz PDPHGCQJDUZZGM-YFKPBYRVSA-N 0 3 157.163 1.985 50 0 in-vitro ADAAHN Cc1ccsc1[C@@H](O)CN 21950445 343076183 /nfs/dbraw/zinc/07/61/83/343076183.db2.gz MPRXGIUKEXDKGH-LURJTMIESA-N 0 3 157.238 1.049 50 0 ADAAHN CC[C@@H](N)c1ccc(C)o1 21949498 343076215 /nfs/dbraw/zinc/07/62/15/343076215.db2.gz YLNWJSHBHAFMAT-SSDOTTSWSA-N 0 3 139.198 1.998 50 0 ADAAHN C[C@H](NC1CC1)c1ccccn1 21958424 343076378 /nfs/dbraw/zinc/07/63/78/343076378.db2.gz BPKDBQRPWTWGOA-QMMMGPOBSA-N 0 3 162.236 1.895 50 0 in-vitro ADAAHN CC(C)c1n[nH]c2c1CNCC2 21953418 343076394 /nfs/dbraw/zinc/07/63/94/343076394.db2.gz ZPSMLHACCMACCN-UHFFFAOYSA-N 0 3 165.240 1.179 50 0 in-vitro ADAAHN CCC(=O)Nc1cccc(CN)c1 21961459 343076402 /nfs/dbraw/zinc/07/64/02/343076402.db2.gz KCLAVYCHXJNDGC-UHFFFAOYSA-N 0 3 178.235 1.494 50 0 ADAAHN Cc1ccc2nc(CN)[nH]c2c1C 21953304 343076592 /nfs/dbraw/zinc/07/65/92/343076592.db2.gz GVVHWCQLKPLUNZ-UHFFFAOYSA-N 0 3 175.235 1.638 50 0 ADAAHN C[C@H](NCCN(C)C)c1ccccn1 21961411 343076659 /nfs/dbraw/zinc/07/66/59/343076659.db2.gz TUUNCPPDLUENHP-JTQLQIEISA-N 0 3 193.294 1.294 50 0 ADAAHN CN1CC[C@H](c2cccnc2)C1 22061537 343078166 /nfs/dbraw/zinc/07/81/66/343078166.db2.gz UEIZUEWXLJOVLD-JTQLQIEISA-N 0 3 162.236 1.501 50 0 in-vitro ADAAHN CN(C)CC[C@@H](O)c1cccs1 22114081 343078636 /nfs/dbraw/zinc/07/86/36/343078636.db2.gz XWCNSHMHUZCRLN-MRVPVSSYSA-N 0 3 185.292 1.733 50 0 in-vitro ADAAHN Cc1ncsc1CNC1CC1 22862188 343082220 /nfs/dbraw/zinc/08/22/20/343082220.db2.gz IDELYDAUAGGLLQ-UHFFFAOYSA-N 0 3 168.265 1.704 50 0 ADAAHN CC(=O)SCCN1CCCCC1 22203917 343080803 /nfs/dbraw/zinc/08/08/03/343080803.db2.gz LVOYLTITMCKNAG-UHFFFAOYSA-N 0 3 187.308 1.752 50 0 ADAAHN CN(C)CCNCc1cccc(O)c1 22218736 343081050 /nfs/dbraw/zinc/08/10/50/343081050.db2.gz VUSLIJKHGUZALY-UHFFFAOYSA-N 0 3 194.278 1.043 50 0 ADAAHN Cc1ccc([C@@H](CN)N2CCCC2)o1 22223182 343081077 /nfs/dbraw/zinc/08/10/77/343081077.db2.gz ZYSRLRPCZLJNIW-SNVBAGLBSA-N 0 3 194.278 1.684 50 0 in-vitro ADAAHN Cc1ccc([C@H](CN)N2CCCC2)o1 22223184 343081230 /nfs/dbraw/zinc/08/12/30/343081230.db2.gz ZYSRLRPCZLJNIW-JTQLQIEISA-N 0 3 194.278 1.684 50 0 in-vitro ADAAHN Cc1c[nH]c(CNC(C)C)n1 22861441 343082180 /nfs/dbraw/zinc/08/21/80/343082180.db2.gz ATZPFEUQBUDYSG-UHFFFAOYSA-N 0 3 153.229 1.216 50 0 ADAAHN Cc1nccc(CNC(C)C)n1 22861746 343082321 /nfs/dbraw/zinc/08/23/21/343082321.db2.gz OQOHZGNJQPUKGI-UHFFFAOYSA-N 0 3 165.240 1.283 50 0 ADAAHN CC(C)NCc1cncs1 22861742 343082406 /nfs/dbraw/zinc/08/24/06/343082406.db2.gz WFMLYAYPHIBHLW-UHFFFAOYSA-N 0 3 156.254 1.641 50 0 ADAAHN CCn1c(CNC)nc2ccccc21 22863487 343082411 /nfs/dbraw/zinc/08/24/11/343082411.db2.gz NFQDHANZFKDQTR-UHFFFAOYSA-N 0 3 189.262 1.776 50 0 in-vitro ADAAHN Cc1cc(CN)c(C)s1 22861669 343082493 /nfs/dbraw/zinc/08/24/93/343082493.db2.gz DXMACNBVEGINGQ-UHFFFAOYSA-N 0 3 141.239 1.824 50 0 ADAAHN Cc1ccc([C@H](CN)N(C)C)o1 23094234 343083365 /nfs/dbraw/zinc/08/33/65/343083365.db2.gz KELHQGOVULCJSG-QMMMGPOBSA-N 0 3 168.240 1.149 50 0 in-vitro ADAAHN Cc1ccsc1[C@H](CN)N(C)C 23094153 343083470 /nfs/dbraw/zinc/08/34/70/343083470.db2.gz XSHCJTMLKPDFJK-QMMMGPOBSA-N 0 3 184.308 1.618 50 0 in-vitro ADAAHN C[C@H]1CCC[C@@H](N2CCOCC2)C1 23550029 343083907 /nfs/dbraw/zinc/08/39/07/343083907.db2.gz XYFQRZLHYHHVIQ-WDEREUQCSA-N 0 3 183.295 1.897 50 0 ADAAHN C[C@H]1NCc2ccccc21 25921033 343087267 /nfs/dbraw/zinc/08/72/67/343087267.db2.gz UWMCJDIBDVFVFT-SSDOTTSWSA-N 0 3 133.194 1.851 50 0 in-vitro ADAAHN Cc1c[nH]c2ccncc12 26059910 343087490 /nfs/dbraw/zinc/08/74/90/343087490.db2.gz RXHOENUBSKBJOV-UHFFFAOYSA-N 0 3 132.166 1.871 50 0 in-vitro ADAAHN Cc1coc(C)c1CN 26441362 343087859 /nfs/dbraw/zinc/08/78/59/343087859.db2.gz QJUUNWWMGCTOEN-UHFFFAOYSA-N 0 3 125.171 1.355 50 0 in-vitro ADAAHN Cc1nc2c(C)cccn2c1N 26420603 343088098 /nfs/dbraw/zinc/08/80/98/343088098.db2.gz PQYHNIRIIDGFAA-UHFFFAOYSA-N 0 3 161.208 1.533 50 0 ADAAHN C[C@H]1NCCc2ccc(O)cc21 26721136 343090256 /nfs/dbraw/zinc/09/02/56/343090256.db2.gz HZEAYESUQGYNCC-SSDOTTSWSA-N 0 3 163.220 1.599 50 0 ADAAHN CNCC(=O)Cc1ccccc1 26892422 343090361 /nfs/dbraw/zinc/09/03/61/343090361.db2.gz RSQMPBUCVJKLAI-UHFFFAOYSA-N 0 3 163.220 1.018 50 0 ADAAHN Cc1noc(C)c1[C@@H](C)N 26547938 343090408 /nfs/dbraw/zinc/09/04/08/343090408.db2.gz FZJLBPYJNDDVPQ-SCSAIBSYSA-N 0 3 140.186 1.311 50 0 in-vitro ADAAHN Cc1cc2c(s1)CCNC2 29039163 343092487 /nfs/dbraw/zinc/09/24/87/343092487.db2.gz PTLTZFJYSSVFEC-UHFFFAOYSA-N 0 3 153.250 1.702 50 0 ADAAHN CCc1nc(C)sc1CN 29866027 343092908 /nfs/dbraw/zinc/09/29/08/343092908.db2.gz NARMNKOZSKVGAW-UHFFFAOYSA-N 0 3 156.254 1.473 50 0 in-vitro ADAAHN C[C@H](N)c1cnc2ccccn12 31918352 343094623 /nfs/dbraw/zinc/09/46/23/343094623.db2.gz XVTYDMPYGMBYBD-ZETCQYMHSA-N 0 3 161.208 1.354 50 0 ADAAHN Cc1cn2c(CN)c(C)nc2s1 31973750 343094858 /nfs/dbraw/zinc/09/48/58/343094858.db2.gz JJWLOFYIAILHBZ-UHFFFAOYSA-N 0 3 181.264 1.471 50 0 ADAAHN CN1CCc2ccc(N)cc2C1 32006133 343095711 /nfs/dbraw/zinc/09/57/11/343095711.db2.gz VRKLIVSHUQSRNF-UHFFFAOYSA-N 0 3 162.236 1.257 50 0 in-vitro ADAAHN C[C@H]1CO[C@H](c2ccccc2)CN1 32007006 343096037 /nfs/dbraw/zinc/09/60/37/343096037.db2.gz LQHGEOIBMBXJGV-ONGXEEELSA-N 0 3 177.247 1.736 50 0 in-vitro ADAAHN C[C@H]1CNC[C@H](c2ccc(F)cc2)O1 32009188 343096671 /nfs/dbraw/zinc/09/66/71/343096671.db2.gz LKPBWYNPOQOBRH-GZMMTYOYSA-N 0 3 195.237 1.875 50 0 in-vitro ADAAHN C[C@H]1CNC[C@@H](c2ccc(F)cc2)O1 32009184 343096709 /nfs/dbraw/zinc/09/67/09/343096709.db2.gz LKPBWYNPOQOBRH-KWQFWETISA-N 0 3 195.237 1.875 50 0 in-vitro ADAAHN CN1Cc2ccccc2C[C@@H]1CO 32189048 343100180 /nfs/dbraw/zinc/10/01/80/343100180.db2.gz SWUVPLABKHJMQA-LLVKDONJSA-N 0 3 177.247 1.035 50 0 ADAAHN Cc1cccc2c1OC(C)C2=O 32201252 343100559 /nfs/dbraw/zinc/10/05/59/343100559.db2.gz SGVDGAYYYREPQY-SSDOTTSWSA-N 0 3 162.188 1.959 50 0 ADAAHN CC1(C)NCCn2cccc21 32500422 343102345 /nfs/dbraw/zinc/10/23/45/343102345.db2.gz RBRFIMQHAPJDAY-UHFFFAOYSA-N 0 3 150.225 1.326 50 0 in-vitro ADAAHN Cc1ncsc1[C@@H](C)N 32628996 343102639 /nfs/dbraw/zinc/10/26/39/343102639.db2.gz JOBBHTSHHQMJDQ-SCSAIBSYSA-N 0 3 142.227 1.471 50 0 in-vitro ADAAHN CC(C)c1nn(C)cc1CN 32625287 343102655 /nfs/dbraw/zinc/10/26/55/343102655.db2.gz QXAWBMLPFWBBNE-UHFFFAOYSA-N 0 3 153.229 1.002 50 0 in-vitro ADAAHN C[C@H](CO)NCc1ccccc1Cl 32628242 343102749 /nfs/dbraw/zinc/10/27/49/343102749.db2.gz YEZLLBZQPKTYAA-MRVPVSSYSA-N 0 3 199.681 1.810 50 0 in-vitro ADAAHN Cc1ncsc1[C@H](C)N 32628998 343102779 /nfs/dbraw/zinc/10/27/79/343102779.db2.gz JOBBHTSHHQMJDQ-BYPYZUCNSA-N 0 3 142.227 1.471 50 0 in-vitro ADAAHN CC1CCN(CC(=O)NC(C)C)CC1 32652199 343103156 /nfs/dbraw/zinc/10/31/56/343103156.db2.gz DFCDBYIFXLEHHB-UHFFFAOYSA-N 0 3 198.310 1.243 50 0 ADAAHN CC(C)NC(=O)CN1CCCCCC1 32642247 343103282 /nfs/dbraw/zinc/10/32/82/343103282.db2.gz GOEUEJKTKBLXTK-UHFFFAOYSA-N 0 3 198.310 1.387 50 0 ADAAHN C[C@H]1CCCN([C@@H](C)C(=O)N(C)C)C1 32751281 343103423 /nfs/dbraw/zinc/10/34/23/343103423.db2.gz XFGMXWZXBFQKLU-UWVGGRQHSA-N 0 3 198.310 1.195 50 0 ADAAHN Cc1cccc2nc(CN)[nH]c12 33414697 343104664 /nfs/dbraw/zinc/10/46/64/343104664.db2.gz FWWGSHDHYQHMBR-UHFFFAOYSA-N 0 3 161.208 1.330 50 0 in-vitro ADAAHN CC[C@H](N)c1cc(C)ccn1 33414641 343104754 /nfs/dbraw/zinc/10/47/54/343104754.db2.gz GHYFDTDPEAFYDP-QMMMGPOBSA-N 0 3 150.225 1.800 50 0 in-vitro ADAAHN Cc1ccnc([C@H](N)C2CC2)c1 33414676 343104821 /nfs/dbraw/zinc/10/48/21/343104821.db2.gz XUWOXHQFBDZVDD-SNVBAGLBSA-N 0 3 162.236 1.800 50 0 in-vitro ADAAHN CN1CC=C(c2cccc(N)c2)CC1 33487548 343105159 /nfs/dbraw/zinc/10/51/59/343105159.db2.gz XXFOMXBPZIXRAX-UHFFFAOYSA-N 0 3 188.274 1.988 50 0 in-vitro ADAAHN Cc1ccc(OCCN(C)C)cc1 33809149 343106575 /nfs/dbraw/zinc/10/65/75/343106575.db2.gz SJPVFJQSTPMHCS-UHFFFAOYSA-N 0 3 179.263 1.935 50 0 ADAAHN Cc1cccc(OCCN(C)C)c1 33809148 343106723 /nfs/dbraw/zinc/10/67/23/343106723.db2.gz YSOXHWYLPZLCFY-UHFFFAOYSA-N 0 3 179.263 1.935 50 0 ADAAHN CCC(=O)[C@@H](C)CN(C)C 33852748 343107444 /nfs/dbraw/zinc/10/74/44/343107444.db2.gz QVWGKOYVOZJNRJ-ZETCQYMHSA-N 0 3 143.230 1.163 50 0 in-vitro ADAAHN C[C@H]1NCCCS1 33876536 343107887 /nfs/dbraw/zinc/10/78/87/343107887.db2.gz KZWRWFXEEGOSCH-YFKPBYRVSA-N 0 3 117.217 1.059 50 0 ADAAHN CN1Cc2ccccc2[C@H](N)C1 34102274 343110440 /nfs/dbraw/zinc/11/04/40/343110440.db2.gz PQEJOFMIRBGGRQ-SNVBAGLBSA-N 0 3 162.236 1.132 50 0 in-vitro ADAAHN CN1Cc2ccccc2[C@@H](N)C1 34102275 343110452 /nfs/dbraw/zinc/11/04/52/343110452.db2.gz PQEJOFMIRBGGRQ-JTQLQIEISA-N 0 3 162.236 1.132 50 0 in-vitro ADAAHN Cc1c(CN)n(C)c2ccccc12 34179664 343112861 /nfs/dbraw/zinc/11/28/61/343112861.db2.gz QCYGVOVHZMHRGY-UHFFFAOYSA-N 0 3 174.247 1.945 50 0 in-vitro ADAAHN COc1cccc(OCCN(C)C)c1 34180241 343112905 /nfs/dbraw/zinc/11/29/05/343112905.db2.gz ALBHGNDBXQFJOL-UHFFFAOYSA-N 0 3 195.262 1.636 50 0 ADAAHN Cc1cc2cnccc2[nH]1 34213945 343113662 /nfs/dbraw/zinc/11/36/62/343113662.db2.gz PSEAZIPYGNUYPC-UHFFFAOYSA-N 0 3 132.166 1.871 50 0 in-vitro ADAAHN CC[C@]1(C)CC(=O)CC(C)(C)N1 34412774 343118501 /nfs/dbraw/zinc/11/85/01/343118501.db2.gz JCBSYOKILZXFLZ-SNVBAGLBSA-N 0 3 169.268 1.886 50 0 biogenic ADAAHN CC[C@@]1(C)CC(=O)CC(C)(C)N1 34412775 343118606 /nfs/dbraw/zinc/11/86/06/343118606.db2.gz JCBSYOKILZXFLZ-JTQLQIEISA-N 0 3 169.268 1.886 50 0 biogenic ADAAHN Cc1cccc2[nH]c(N)nc12 34410850 343118660 /nfs/dbraw/zinc/11/86/60/343118660.db2.gz JYYASXKOESRUKU-UHFFFAOYSA-N 0 3 147.181 1.454 50 0 in-vitro ADAAHN Cc1cccc2nc(N)[nH]c12 34410850 343118661 /nfs/dbraw/zinc/11/86/61/343118661.db2.gz JYYASXKOESRUKU-UHFFFAOYSA-N 0 3 147.181 1.454 50 0 in-vitro ADAAHN Cc1nc2sccn2c1CN 34936158 343126023 /nfs/dbraw/zinc/12/60/23/343126023.db2.gz GQVOAHURTUVFFM-UHFFFAOYSA-N 0 3 167.237 1.163 50 0 ADAAHN C[C@H](N)c1ccc(F)cn1 35078002 343127438 /nfs/dbraw/zinc/12/74/38/343127438.db2.gz KNKRMCSSVBSDNL-YFKPBYRVSA-N 0 3 140.161 1.240 50 0 in-vitro ADAAHN CNCC(=O)NCCC1=CCCCC1 35121733 343128357 /nfs/dbraw/zinc/12/83/57/343128357.db2.gz UKSFGLPFYTYPRP-UHFFFAOYSA-N 0 3 196.294 1.213 50 0 ADAAHN C[C@H](N)C(=O)N(C)C1CCCCC1 35154300 343129352 /nfs/dbraw/zinc/12/93/52/343129352.db2.gz DTLYSUCVUMLCMH-QMMMGPOBSA-N 0 3 184.283 1.125 50 0 ADAAHN Cc1ccc2c(c1C)OC[C@H]2N 35653713 343136005 /nfs/dbraw/zinc/13/60/05/343136005.db2.gz XVYGOLFJDGWZFD-SECBINFHSA-N 0 3 163.220 1.696 50 0 in-vitro ADAAHN Cc1ccc2ncc(N)n2c1 36221962 343141646 /nfs/dbraw/zinc/14/16/46/343141646.db2.gz MTSFFSJPOIFWAP-UHFFFAOYSA-N 0 3 147.181 1.225 50 0 ADAAHN CC[C@@H]1COC(C)(C)CN1 36230603 343142122 /nfs/dbraw/zinc/14/21/22/343142122.db2.gz IPCWHJLDUXDZAO-SSDOTTSWSA-N 0 3 143.230 1.163 50 0 ADAAHN C[C@@H]1CCCN([C@H](C)C(=O)N(C)C)C1 36435332 343145266 /nfs/dbraw/zinc/14/52/66/343145266.db2.gz XFGMXWZXBFQKLU-NXEZZACHSA-N 0 3 198.310 1.195 50 0 ADAAHN C[C@H](N)c1ccoc1 36447718 343145476 /nfs/dbraw/zinc/14/54/76/343145476.db2.gz SBVKKZRVKMOURL-YFKPBYRVSA-N 0 3 111.144 1.299 50 0 in-vitro ADAAHN Cc1c(F)ccc(CN)c1F 36533308 343146619 /nfs/dbraw/zinc/14/66/19/343146619.db2.gz LPMVSOQQHWTDRH-UHFFFAOYSA-N 0 3 157.163 1.732 50 0 ADAAHN CC[C@@H](N)c1ncc(C)s1 36761645 343149506 /nfs/dbraw/zinc/14/95/06/343149506.db2.gz APKQLPMWSOGOKA-ZCFIWIBFSA-N 0 3 156.254 1.861 50 0 in-vitro ADAAHN CC[C@H](N)c1ncc(C)s1 36761643 343149697 /nfs/dbraw/zinc/14/96/97/343149697.db2.gz APKQLPMWSOGOKA-LURJTMIESA-N 0 3 156.254 1.861 50 0 in-vitro ADAAHN CC[C@@H](N)C(=O)NCc1cccs1 36871600 343151412 /nfs/dbraw/zinc/15/14/12/343151412.db2.gz LQNGXUZVCCDQCA-MRVPVSSYSA-N 0 3 198.291 1.102 50 0 ADAAHN CC[C@@H](N)C(=O)N(C)C1CCCCC1 36871295 343151481 /nfs/dbraw/zinc/15/14/81/343151481.db2.gz QJGXUAXCPFJRAO-SNVBAGLBSA-N 0 3 198.310 1.515 50 0 in-vitro ADAAHN CC[C@@H](N)C(=O)N1CCCCCC1 36871045 343151505 /nfs/dbraw/zinc/15/15/05/343151505.db2.gz MJGBTZBTZOFYIM-SECBINFHSA-N 0 3 184.283 1.126 50 0 ADAAHN CC[C@H](N)C(=O)NCc1cccs1 36871599 343151536 /nfs/dbraw/zinc/15/15/36/343151536.db2.gz LQNGXUZVCCDQCA-QMMMGPOBSA-N 0 3 198.291 1.102 50 0 ADAAHN CC[C@H](N)C(=O)N1CCCCCC1 36871044 343151724 /nfs/dbraw/zinc/15/17/24/343151724.db2.gz MJGBTZBTZOFYIM-VIFPVBQESA-N 0 3 184.283 1.126 50 0 ADAAHN CCCCNC(=O)[C@H](N)CCC 36872730 343152201 /nfs/dbraw/zinc/15/22/01/343152201.db2.gz AUWGTHMRMCQQQS-MRVPVSSYSA-N 0 3 172.272 1.030 50 0 ADAAHN C[C@H](N)c1nc(C(F)(F)F)c[nH]1 36872127 343152432 /nfs/dbraw/zinc/15/24/32/343152432.db2.gz NHVNMNALXYHXDM-VKHMYHEASA-N 0 3 179.145 1.448 50 0 ADAAHN CCCCNC(=O)[C@@H](N)CCC 36872731 343152435 /nfs/dbraw/zinc/15/24/35/343152435.db2.gz AUWGTHMRMCQQQS-QMMMGPOBSA-N 0 3 172.272 1.030 50 0 ADAAHN CCn1c(N)nc2cc(C)ccc21 36899196 343153138 /nfs/dbraw/zinc/15/31/38/343153138.db2.gz PUJYJVOXWBLSSF-UHFFFAOYSA-N 0 3 175.235 1.947 50 0 in-vitro ADAAHN CCc1ccc([C@@H](N)CO)cc1 36949494 343155787 /nfs/dbraw/zinc/15/57/87/343155787.db2.gz SPDFWGAHXPEGRE-JTQLQIEISA-N 0 3 165.236 1.241 50 0 in-vitro ADAAHN Cc1cc(C)c([C@@H](N)CO)c(C)c1 36949509 343155789 /nfs/dbraw/zinc/15/57/89/343155789.db2.gz OUGDZOJXPDNULU-JTQLQIEISA-N 0 3 179.263 1.604 50 0 ADAAHN CCc1ccc([C@H](N)CO)cc1 36949493 343155838 /nfs/dbraw/zinc/15/58/38/343155838.db2.gz SPDFWGAHXPEGRE-SNVBAGLBSA-N 0 3 165.236 1.241 50 0 in-vitro ADAAHN C[C@H](O)[C@@H](N)c1ccccc1 36949176 343155846 /nfs/dbraw/zinc/15/58/46/343155846.db2.gz AAEOXZIUGCXWTF-IONNQARKSA-N 0 3 151.209 1.067 50 0 in-vitro ADAAHN Cc1ccc(CNC2CC2)cn1 36947982 343155906 /nfs/dbraw/zinc/15/59/06/343155906.db2.gz ZHZXTKHHFZWHJJ-UHFFFAOYSA-N 0 3 162.236 1.642 50 0 in-vitro ADAAHN Cc1cc(C)c([C@H](N)CO)c(C)c1 36949508 343155928 /nfs/dbraw/zinc/15/59/28/343155928.db2.gz OUGDZOJXPDNULU-SNVBAGLBSA-N 0 3 179.263 1.604 50 0 ADAAHN CC[C@@H]1CO[C@H](CC)CN1 36986229 343156670 /nfs/dbraw/zinc/15/66/70/343156670.db2.gz ZJXYOGYQMICNSB-HTQZYQBOSA-N 0 3 143.230 1.163 50 0 ADAAHN Cc1ccc([C@H]2CNCCO2)c(C)c1 36965096 343156727 /nfs/dbraw/zinc/15/67/27/343156727.db2.gz RTMGSKWGXJECPV-GFCCVEGCSA-N 0 3 191.274 1.964 50 0 in-vitro ADAAHN CC[C@H]1CO[C@H](CC)CN1 36986231 343156825 /nfs/dbraw/zinc/15/68/25/343156825.db2.gz ZJXYOGYQMICNSB-JGVFFNPUSA-N 0 3 143.230 1.163 50 0 ADAAHN CC[C@H]1CO[C@@H](CC)CN1 36986232 343156867 /nfs/dbraw/zinc/15/68/67/343156867.db2.gz ZJXYOGYQMICNSB-YUMQZZPRSA-N 0 3 143.230 1.163 50 0 ADAAHN Cc1ccc([C@@H]2CNCCO2)c(C)c1 36965095 343156929 /nfs/dbraw/zinc/15/69/29/343156929.db2.gz RTMGSKWGXJECPV-LBPRGKRZSA-N 0 3 191.274 1.964 50 0 in-vitro ADAAHN CC[C@H]1CN[C@H](CC)CO1 36986230 343156951 /nfs/dbraw/zinc/15/69/51/343156951.db2.gz ZJXYOGYQMICNSB-SFYZADRCSA-N 0 3 143.230 1.163 50 0 ADAAHN CC[C@@H]1CCCCN1C(=O)[C@@H](C)N 37022039 343157246 /nfs/dbraw/zinc/15/72/46/343157246.db2.gz JWADZLHEJOORRH-RKDXNWHRSA-N 0 3 184.283 1.125 50 0 ADAAHN CC[C@H]1CCCCN1C(=O)[C@H](C)N 37022042 343157317 /nfs/dbraw/zinc/15/73/17/343157317.db2.gz JWADZLHEJOORRH-IUCAKERBSA-N 0 3 184.283 1.125 50 0 ADAAHN CCCN1Cc2ccc(N)cc2C1 36988185 343157320 /nfs/dbraw/zinc/15/73/20/343157320.db2.gz OTVMJIZBIJQTPX-UHFFFAOYSA-N 0 3 176.263 1.994 50 0 in-vitro ADAAHN CCC(CC)N[C@@H](C)c1nncn1C 37017299 343157450 /nfs/dbraw/zinc/15/74/50/343157450.db2.gz UAUGLAAPQAKQHF-QMMMGPOBSA-N 0 3 196.298 1.654 50 0 ADAAHN CN(C)CCSc1ccc(N)cc1 37182484 343162481 /nfs/dbraw/zinc/16/24/81/343162481.db2.gz KQZATKUQMFHKSV-UHFFFAOYSA-N 0 3 196.319 1.923 50 0 in-vitro ADAAHN Cc1ccc([C@@H]2CNCCO2)s1 37405134 343167837 /nfs/dbraw/zinc/16/78/37/343167837.db2.gz IIMNEHHBSPHEGX-QMMMGPOBSA-N 0 3 183.276 1.717 50 0 ADAAHN Cc1ncc(CNC2CC2)s1 37505252 343172059 /nfs/dbraw/zinc/17/20/59/343172059.db2.gz HXCIORKGPOEIBA-UHFFFAOYSA-N 0 3 168.265 1.704 50 0 ADAAHN CC[C@@H](N)c1nc(C)c[nH]1 37507219 343172330 /nfs/dbraw/zinc/17/23/30/343172330.db2.gz DLKUIKKXLRKYMM-ZCFIWIBFSA-N 0 3 139.202 1.128 50 0 ADAAHN CC[C@H](N)c1nc(C)c[nH]1 37507218 343172563 /nfs/dbraw/zinc/17/25/63/343172563.db2.gz DLKUIKKXLRKYMM-LURJTMIESA-N 0 3 139.202 1.128 50 0 ADAAHN Cc1cnn(-c2ccncc2N)c1 37676765 343173784 /nfs/dbraw/zinc/17/37/84/343173784.db2.gz PKPPDVWBOZAEBR-UHFFFAOYSA-N 0 3 174.207 1.158 50 0 in-vitro ADAAHN CCc1ncc(CN)s1 37923633 343181636 /nfs/dbraw/zinc/18/16/36/343181636.db2.gz VVGHFFICVOVLNB-UHFFFAOYSA-N 0 3 142.227 1.164 50 0 in-vitro ADAAHN C[C@](N)(CO)c1ccccc1Cl 38124525 343185354 /nfs/dbraw/zinc/18/53/54/343185354.db2.gz AUPNMQMJANYYOM-VIFPVBQESA-N 0 3 185.654 1.506 50 0 ADAAHN Cc1ccc(CN)c(N2CCCC2)n1 38343274 343187319 /nfs/dbraw/zinc/18/73/19/343187319.db2.gz VBRRXVUQKDPNEP-UHFFFAOYSA-N 0 3 191.278 1.449 50 0 in-vitro ADAAHN CC(C)c1ncc2c(n1)CCNC2 38579739 343189288 /nfs/dbraw/zinc/18/92/88/343189288.db2.gz CJKMUTXSZGDRJB-UHFFFAOYSA-N 0 3 177.251 1.246 50 0 in-vitro ADAAHN Cc1cc(Cl)ccc1OC1CNC1 38580783 343189331 /nfs/dbraw/zinc/18/93/31/343189331.db2.gz ZHFGZSABPZSDQP-UHFFFAOYSA-N 0 3 197.665 1.999 50 0 ADAAHN Cc1ccc(OC2CNC2)cc1 38580694 343189382 /nfs/dbraw/zinc/18/93/82/343189382.db2.gz IKXZLYWIOATIPO-UHFFFAOYSA-N 0 3 163.220 1.346 50 0 in-vitro ADAAHN Cc1ccc(OC2CNC2)c(C)c1 38580777 343189522 /nfs/dbraw/zinc/18/95/22/343189522.db2.gz ZMNUOQXUCNXUSA-UHFFFAOYSA-N 0 3 177.247 1.654 50 0 ADAAHN Cc1ccc(CN)nc1C 39050213 343193820 /nfs/dbraw/zinc/19/38/20/343193820.db2.gz HITBXYYBJWZHOF-UHFFFAOYSA-N 0 3 136.198 1.157 50 0 in-vitro ADAAHN Cc1cc(CN)c(F)cc1F 39088715 343197773 /nfs/dbraw/zinc/19/77/73/343197773.db2.gz XVKZEHJSKRYMQI-UHFFFAOYSA-N 0 3 157.163 1.732 50 0 ADAAHN Cc1cc([C@@H]2CCCCN2)on1 39113241 343199644 /nfs/dbraw/zinc/19/96/44/343199644.db2.gz LYDIAGHQGYPMSY-QMMMGPOBSA-N 0 3 166.224 1.798 50 0 ADAAHN Cc1cc([C@H]2CCCCN2)on1 39113242 343199695 /nfs/dbraw/zinc/19/96/95/343199695.db2.gz LYDIAGHQGYPMSY-MRVPVSSYSA-N 0 3 166.224 1.798 50 0 ADAAHN CCc1nc([C@@H](C)N)cs1 39134496 343203721 /nfs/dbraw/zinc/20/37/21/343203721.db2.gz BDXVMDPFRXPRNX-RXMQYKEDSA-N 0 3 156.254 1.725 50 0 in-vitro ADAAHN CCc1nc([C@H](C)N)cs1 39134497 343203779 /nfs/dbraw/zinc/20/37/79/343203779.db2.gz BDXVMDPFRXPRNX-YFKPBYRVSA-N 0 3 156.254 1.725 50 0 in-vitro ADAAHN CCc1cc(N)c2cc(N)ccc2n1 39168730 343205088 /nfs/dbraw/zinc/20/50/88/343205088.db2.gz AISUEAAFEZCUCS-UHFFFAOYSA-N 0 3 187.246 1.962 50 0 in-vitro ADAAHN Cc1nc2ccc(NN)cc2[nH]1 39194636 343205729 /nfs/dbraw/zinc/20/57/29/343205729.db2.gz OXFAGQWGMRPYOA-UHFFFAOYSA-N 0 3 162.196 1.157 50 0 ADAAHN CN(C)[C@@H]1CCCC(=O)C1 39193728 343205840 /nfs/dbraw/zinc/20/58/40/343205840.db2.gz CRDLYEPKOVZEJC-SSDOTTSWSA-N 0 3 141.214 1.060 50 0 in-vitro ADAAHN CN(C)[C@H]1CCCC(=O)C1 39193729 343205984 /nfs/dbraw/zinc/20/59/84/343205984.db2.gz CRDLYEPKOVZEJC-ZETCQYMHSA-N 0 3 141.214 1.060 50 0 in-vitro ADAAHN C[C@H](N)c1cccc(F)c1F 39952079 343214427 /nfs/dbraw/zinc/21/44/27/343214427.db2.gz KETZXWRRCDXDFT-YFKPBYRVSA-N 0 3 157.163 1.985 50 0 in-vitro ADAAHN CC[C@H]1CNC[C@@H](CC)O1 39411048 343212105 /nfs/dbraw/zinc/21/21/05/343212105.db2.gz LPNZFNBNRWCBKA-OCAPTIKFSA-N 0 3 143.230 1.163 50 0 ADAAHN CC[C@@H]1CNC[C@@H](CC)O1 39411049 343212166 /nfs/dbraw/zinc/21/21/66/343212166.db2.gz LPNZFNBNRWCBKA-HTQZYQBOSA-N 0 3 143.230 1.163 50 0 ADAAHN CN(C)CCSc1nncs1 40159250 343215410 /nfs/dbraw/zinc/21/54/10/343215410.db2.gz CMYXWBNZENZGAK-UHFFFAOYSA-N 0 3 189.309 1.192 50 0 ADAAHN CN1CC[C@@H](C(=O)OC(C)(C)C)C1 40448032 343218384 /nfs/dbraw/zinc/21/83/84/343218384.db2.gz VORMBALJARSMHR-MRVPVSSYSA-N 0 3 185.267 1.280 50 0 in-vitro ADAAHN CN1CC[C@H](C(=O)OC(C)(C)C)C1 40448033 343218455 /nfs/dbraw/zinc/21/84/55/343218455.db2.gz VORMBALJARSMHR-QMMMGPOBSA-N 0 3 185.267 1.280 50 0 in-vitro ADAAHN Cc1ncc2c(n1)CCC[C@@H]2N 40449128 343218650 /nfs/dbraw/zinc/21/86/50/343218650.db2.gz PMXMWNSGCDPEFP-QMMMGPOBSA-N 0 3 163.224 1.121 50 0 ADAAHN Cc1nn(-c2ccccc2)cc1CN 40449512 343218803 /nfs/dbraw/zinc/21/88/03/343218803.db2.gz HEJRZYXYMWIXCR-UHFFFAOYSA-N 0 3 187.246 1.639 50 0 in-vitro ADAAHN Cc1ncc2c(n1)CCC[C@H]2N 40449129 343218943 /nfs/dbraw/zinc/21/89/43/343218943.db2.gz PMXMWNSGCDPEFP-MRVPVSSYSA-N 0 3 163.224 1.121 50 0 ADAAHN CC[C@@H]1CCCCN1C(=O)C(C)(C)N 40920539 343224035 /nfs/dbraw/zinc/22/40/35/343224035.db2.gz NQYDKXZLMZXHAE-SECBINFHSA-N 0 3 198.310 1.515 50 0 ADAAHN Cc1cccc(NC(=O)C(C)(C)N)n1 40920377 343224080 /nfs/dbraw/zinc/22/40/80/343224080.db2.gz RVXRGUIVYLLMMG-UHFFFAOYSA-N 0 3 193.250 1.066 50 0 ADAAHN C[C@H]1CCCCN1C(=O)C(C)(C)N 40912416 343224225 /nfs/dbraw/zinc/22/42/25/343224225.db2.gz ZUUKZCVAZHNSOS-QMMMGPOBSA-N 0 3 184.283 1.125 50 0 ADAAHN CC[C@H]1CCCCN1C(=O)C(C)(C)N 40920542 343224359 /nfs/dbraw/zinc/22/43/59/343224359.db2.gz NQYDKXZLMZXHAE-VIFPVBQESA-N 0 3 198.310 1.515 50 0 ADAAHN CC(C)Cc1ncc(CN)s1 40996514 343225084 /nfs/dbraw/zinc/22/50/84/343225084.db2.gz MAKQWEUMRFQSLF-UHFFFAOYSA-N 0 3 170.281 1.800 50 0 ADAAHN CCCNCc1cncs1 40996705 343225224 /nfs/dbraw/zinc/22/52/24/343225224.db2.gz WJEJWQHYJCWKKE-UHFFFAOYSA-N 0 3 156.254 1.643 50 0 ADAAHN CC(C)c1nc([C@@H]2CCCCN2)n[nH]1 41058553 343228976 /nfs/dbraw/zinc/22/89/76/343228976.db2.gz OGSATULQVGXQLF-QMMMGPOBSA-N 0 3 194.282 1.743 50 0 ADAAHN CC(C)c1nnc([C@@H]2CCCC[NH2+]2)[n-]1 41058553 343228978 /nfs/dbraw/zinc/22/89/78/343228978.db2.gz OGSATULQVGXQLF-QMMMGPOBSA-N 0 3 194.282 1.743 50 0 ADAAHN CC(C)c1nc([C@H]2CCCCN2)n[nH]1 41058554 343229267 /nfs/dbraw/zinc/22/92/67/343229267.db2.gz OGSATULQVGXQLF-MRVPVSSYSA-N 0 3 194.282 1.743 50 0 ADAAHN CC(C)c1nnc([C@H]2CCCC[NH2+]2)[n-]1 41058554 343229269 /nfs/dbraw/zinc/22/92/69/343229269.db2.gz OGSATULQVGXQLF-MRVPVSSYSA-N 0 3 194.282 1.743 50 0 ADAAHN Cc1csc(C2(N)CCC2)n1 41059766 343229818 /nfs/dbraw/zinc/22/98/18/343229818.db2.gz HHEVRCYVGOMCCU-UHFFFAOYSA-N 0 3 168.265 1.789 50 0 in-vitro ADAAHN CC[C@](C)(N)c1nccs1 41059564 343229829 /nfs/dbraw/zinc/22/98/29/343229829.db2.gz LHOUXQYEKFBUQT-ZETCQYMHSA-N 0 3 156.254 1.727 50 0 in-vitro ADAAHN CC[C@@](C)(N)c1nccs1 41059565 343229856 /nfs/dbraw/zinc/22/98/56/343229856.db2.gz LHOUXQYEKFBUQT-SSDOTTSWSA-N 0 3 156.254 1.727 50 0 in-vitro ADAAHN CN(C)CC[C@@H](O)c1ccc(F)cc1 41144807 343230591 /nfs/dbraw/zinc/23/05/91/343230591.db2.gz HXKHYYJUHCVYMI-LLVKDONJSA-N 0 3 197.253 1.811 50 0 ADAAHN CN(C)CC[C@H](O)c1ccc(F)cc1 41144806 343230616 /nfs/dbraw/zinc/23/06/16/343230616.db2.gz HXKHYYJUHCVYMI-NSHDSACASA-N 0 3 197.253 1.811 50 0 ADAAHN C[C@H](O)[C@@H](N)c1ccccc1F 41168223 343230946 /nfs/dbraw/zinc/23/09/46/343230946.db2.gz DWXYPVJJOLRWQJ-IMTBSYHQSA-N 0 3 169.199 1.206 50 0 ADAAHN C[C@H](CO)N1Cc2ccccc2C1 41199859 343231536 /nfs/dbraw/zinc/23/15/36/343231536.db2.gz PAFZOKJWXPORCM-SECBINFHSA-N 0 3 177.247 1.383 50 0 ADAAHN C[C@H](CC(N)=O)NCc1ccccc1 41205981 343232232 /nfs/dbraw/zinc/23/22/32/343232232.db2.gz VZDFLAPWRQPCBF-SECBINFHSA-N 0 3 192.262 1.040 50 0 ADAAHN Cc1ccsc1[C@@H](N)CO 41675075 343235679 /nfs/dbraw/zinc/23/56/79/343235679.db2.gz SKSYCEDURIYPGT-LURJTMIESA-N 0 3 157.238 1.049 50 0 in-vitro ADAAHN Cc1ccsc1[C@H](N)CO 41675071 343235727 /nfs/dbraw/zinc/23/57/27/343235727.db2.gz SKSYCEDURIYPGT-ZCFIWIBFSA-N 0 3 157.238 1.049 50 0 in-vitro ADAAHN Cc1ccc([C@@H](N)CO)s1 41677418 343236164 /nfs/dbraw/zinc/23/61/64/343236164.db2.gz BLVLSVVPRJHGQW-LURJTMIESA-N 0 3 157.238 1.049 50 0 ADAAHN CC[C@H](N)c1ccc(C)cn1 42383862 343240953 /nfs/dbraw/zinc/24/09/53/343240953.db2.gz ZJGCRAJCKXIEKQ-QMMMGPOBSA-N 0 3 150.225 1.800 50 0 ADAAHN CC[C@@H](N)c1ccc(C)cn1 42383864 343240983 /nfs/dbraw/zinc/24/09/83/343240983.db2.gz ZJGCRAJCKXIEKQ-MRVPVSSYSA-N 0 3 150.225 1.800 50 0 ADAAHN CC[C@@H](N)c1cccc(C)n1 42383803 343241038 /nfs/dbraw/zinc/24/10/38/343241038.db2.gz CDTQUDZMUDLYQM-MRVPVSSYSA-N 0 3 150.225 1.800 50 0 in-vitro ADAAHN Cc1ccc([C@@H](C)N)nc1 42383730 343241072 /nfs/dbraw/zinc/24/10/72/343241072.db2.gz XXAOROMGOIPMQJ-SSDOTTSWSA-N 0 3 136.198 1.410 50 0 in-vitro ADAAHN Cc1cccc([C@H](C)N)n1 42383836 343241140 /nfs/dbraw/zinc/24/11/40/343241140.db2.gz WYWLBJSLKUQLHT-ZETCQYMHSA-N 0 3 136.198 1.410 50 0 in-vitro ADAAHN CCc1ccsc1CN 42411152 343241767 /nfs/dbraw/zinc/24/17/67/343241767.db2.gz CKUOHYPFSDSRKP-UHFFFAOYSA-N 0 3 141.239 1.769 50 0 in-vitro ADAAHN Cc1cccc(COC2CNC2)c1 42769795 343248895 /nfs/dbraw/zinc/24/88/95/343248895.db2.gz IXHMMFHPPQFHFL-UHFFFAOYSA-N 0 3 177.247 1.483 50 0 ADAAHN Cc1ccc(OC2CNC2)c(Cl)c1 42769625 343248932 /nfs/dbraw/zinc/24/89/32/343248932.db2.gz PQEBGCWUVLGQPI-UHFFFAOYSA-N 0 3 197.665 1.999 50 0 ADAAHN CCCCCOC1CNC1 42769771 343248947 /nfs/dbraw/zinc/24/89/47/343248947.db2.gz REUQEQNBHSQJJZ-UHFFFAOYSA-N 0 3 143.230 1.165 50 0 in-vitro ADAAHN Cc1ccc(Cl)c(OC2CNC2)c1 42769869 343249100 /nfs/dbraw/zinc/24/91/00/343249100.db2.gz PYTJGYSTUIDPJV-UHFFFAOYSA-N 0 3 197.665 1.999 50 0 ADAAHN Cc1cccc(OC2CNC2)c1C 42769894 343249211 /nfs/dbraw/zinc/24/92/11/343249211.db2.gz KACHZCLSILCLRU-UHFFFAOYSA-N 0 3 177.247 1.654 50 0 ADAAHN Cc1ccc(OC2CNC2)cc1C 42769937 343249322 /nfs/dbraw/zinc/24/93/22/343249322.db2.gz OPLVXDQATZDFMN-UHFFFAOYSA-N 0 3 177.247 1.654 50 0 in-vitro ADAAHN Cc1cc(C)cc(OC2CNC2)c1 42769940 343249399 /nfs/dbraw/zinc/24/93/99/343249399.db2.gz ICFQEAARJXFZMP-UHFFFAOYSA-N 0 3 177.247 1.654 50 0 ADAAHN Cc1ccc(C)c(OC2CNC2)c1 42769906 343249423 /nfs/dbraw/zinc/24/94/23/343249423.db2.gz MRVQLOQAKVBDBJ-UHFFFAOYSA-N 0 3 177.247 1.654 50 0 in-vitro ADAAHN Cc1cc(OC2CNC2)ccc1Cl 42769948 343249438 /nfs/dbraw/zinc/24/94/38/343249438.db2.gz RWQBSKKQESMJET-UHFFFAOYSA-N 0 3 197.665 1.999 50 0 ADAAHN Cc1cc(C)c(C)c(OC2CNC2)c1 42769898 343249441 /nfs/dbraw/zinc/24/94/41/343249441.db2.gz PZAPESQYMFEQMN-UHFFFAOYSA-N 0 3 191.274 1.962 50 0 ADAAHN CCc1ccc(OC2CNC2)cc1 42770017 343249480 /nfs/dbraw/zinc/24/94/80/343249480.db2.gz ZCOSJJUTZQWWEF-UHFFFAOYSA-N 0 3 177.247 1.600 50 0 ADAAHN CN(C)CCNc1cccc(Cl)n1 42783967 343249686 /nfs/dbraw/zinc/24/96/86/343249686.db2.gz KOJAIQGHMRKCQR-UHFFFAOYSA-N 0 3 199.685 1.709 50 0 ADAAHN C[C@H]1Oc2ccccc2[C@@H]1N 43633473 343257144 /nfs/dbraw/zinc/25/71/44/343257144.db2.gz NGAXPFVLTBQIDM-HZGVNTEJSA-N 0 3 149.193 1.467 50 0 ADAAHN C[C@H]1Oc2ccccc2[C@H]1N 43633469 343257290 /nfs/dbraw/zinc/25/72/90/343257290.db2.gz NGAXPFVLTBQIDM-MUWHJKNJSA-N 0 3 149.193 1.467 50 0 ADAAHN C[C@H]1Oc2c(F)cccc2[C@@H]1N 43633348 343257456 /nfs/dbraw/zinc/25/74/56/343257456.db2.gz MFQGCMOGPFGQFI-SVGQVSJJSA-N 0 3 167.183 1.606 50 0 in-vitro ADAAHN CC[C@](O)(CN(C)C)c1ccccc1 44126401 343260736 /nfs/dbraw/zinc/26/07/36/343260736.db2.gz TXXOHRYHPSLKNY-LBPRGKRZSA-N 0 3 193.290 1.846 50 0 in-vitro ADAAHN CC[C@@](O)(CN(C)C)c1ccccc1 44126397 343261052 /nfs/dbraw/zinc/26/10/52/343261052.db2.gz TXXOHRYHPSLKNY-GFCCVEGCSA-N 0 3 193.290 1.846 50 0 in-vitro ADAAHN C[C@H](N)c1ncccc1F 44138872 343261326 /nfs/dbraw/zinc/26/13/26/343261326.db2.gz OQOGUSGSVBLLPD-YFKPBYRVSA-N 0 3 140.161 1.240 50 0 in-vitro ADAAHN Cc1ccc(CN)c(Cl)n1 44248653 343262895 /nfs/dbraw/zinc/26/28/95/343262895.db2.gz SIMNNLTYHOJPST-UHFFFAOYSA-N 0 3 156.616 1.502 50 0 in-vitro ADAAHN Cc1cnc([C@H](N)C2CC2)s1 45206199 343271661 /nfs/dbraw/zinc/27/16/61/343271661.db2.gz FLZXXKPDILZZGE-SSDOTTSWSA-N 0 3 168.265 1.861 50 0 in-vitro ADAAHN CC(C)[C@@H]1NCCc2nc[nH]c21 45808830 343272458 /nfs/dbraw/zinc/27/24/58/343272458.db2.gz OJQDVKRXYOZHRR-QMMMGPOBSA-N 0 3 165.240 1.253 50 0 in-vitro ADAAHN CC(C)[C@H]1NCCc2nc[nH]c21 45808826 343272492 /nfs/dbraw/zinc/27/24/92/343272492.db2.gz OJQDVKRXYOZHRR-MRVPVSSYSA-N 0 3 165.240 1.253 50 0 in-vitro ADAAHN Cc1cc([C@H](C)N)no1 45929666 343272838 /nfs/dbraw/zinc/27/28/38/343272838.db2.gz LEFVDZCQGFWHQB-YFKPBYRVSA-N 0 3 126.159 1.003 50 0 in-vitro ADAAHN Cc1nc(C2CC2)sc1CN 47218762 343273301 /nfs/dbraw/zinc/27/33/01/343273301.db2.gz OEBPPYKNLBEGSR-UHFFFAOYSA-N 0 3 168.265 1.788 50 0 ADAAHN Cc1c(CN)cnn1CC(C)C 48218328 343273735 /nfs/dbraw/zinc/27/37/35/343273735.db2.gz BXBJVBGJKASQCD-UHFFFAOYSA-N 0 3 167.256 1.306 50 0 in-vitro ADAAHN CC[C@H](C)Oc1cc(CN)ccn1 48263501 343273986 /nfs/dbraw/zinc/27/39/86/343273986.db2.gz GKQRPDYZKWKDRW-QMMMGPOBSA-N 0 3 180.251 1.718 50 0 in-vitro ADAAHN Cc1nc([C@H](N)c2ccccc2)n[nH]1 48630532 343274919 /nfs/dbraw/zinc/27/49/19/343274919.db2.gz QZLDMIKJDRTBCH-SECBINFHSA-N 0 3 188.234 1.161 50 0 in-vitro ADAAHN Cc1nc([C@@H](N)c2ccccc2)n[nH]1 48630533 343275225 /nfs/dbraw/zinc/27/52/25/343275225.db2.gz QZLDMIKJDRTBCH-VIFPVBQESA-N 0 3 188.234 1.161 50 0 in-vitro ADAAHN Cc1cc([C@@H]2CNCCO2)ccc1F 49811478 343277303 /nfs/dbraw/zinc/27/73/03/343277303.db2.gz QJEDQKWSLOOTKZ-NSHDSACASA-N 0 3 195.237 1.795 50 0 in-vitro ADAAHN C[C@H]1CNC[C@@H](c2ccsc2)O1 50339967 343282227 /nfs/dbraw/zinc/28/22/27/343282227.db2.gz WVKONACANKCVGD-CBAPKCEASA-N 0 3 183.276 1.798 50 0 ADAAHN Cc1cccc(-c2cc(CN)[nH]n2)c1 50478914 343283274 /nfs/dbraw/zinc/28/32/74/343283274.db2.gz JERUSTAGRUBPRU-UHFFFAOYSA-N 0 3 187.246 1.844 50 0 ADAAHN CC(C)Oc1ccnc(CN)c1 51526509 343290090 /nfs/dbraw/zinc/29/00/90/343290090.db2.gz UWCIQHWUICHZRC-UHFFFAOYSA-N 0 3 166.224 1.328 50 0 ADAAHN Cc1ccc(CN)c(N(C)C)c1 51578637 343290182 /nfs/dbraw/zinc/29/01/82/343290182.db2.gz JKNGZNBZHCLBNX-UHFFFAOYSA-N 0 3 164.252 1.520 50 0 ADAAHN CC[C@@H](NC(=O)CN)c1ccccc1 51628335 343290416 /nfs/dbraw/zinc/29/04/16/343290416.db2.gz IXPQTFAXZRPQHA-SNVBAGLBSA-N 0 3 192.262 1.213 50 0 ADAAHN CC[C@H](NC(=O)CN)c1ccccc1 51628333 343290497 /nfs/dbraw/zinc/29/04/97/343290497.db2.gz IXPQTFAXZRPQHA-JTQLQIEISA-N 0 3 192.262 1.213 50 0 ADAAHN CCn1c(N)nc2ccc(F)cc21 52122799 343300433 /nfs/dbraw/zinc/30/04/33/343300433.db2.gz UCRCMDCTLLABSP-UHFFFAOYSA-N 0 3 179.198 1.778 50 0 in-vitro ADAAHN C[C@H]1Cc2ccc(F)cc2CN1 52095248 343300452 /nfs/dbraw/zinc/30/04/52/343300452.db2.gz XSYJLSHTQMENQP-ZETCQYMHSA-N 0 3 165.211 1.860 50 0 ADAAHN CN(C)CC[C@H](O)c1cccc(F)c1 53986460 343316871 /nfs/dbraw/zinc/31/68/71/343316871.db2.gz UHXKJBNUUIZCOC-NSHDSACASA-N 0 3 197.253 1.811 50 0 ADAAHN CN(C)CCC(=O)c1cccc(F)c1 53974338 343316995 /nfs/dbraw/zinc/31/69/95/343316995.db2.gz MYIFKPGNLNJEGE-UHFFFAOYSA-N 0 3 195.237 1.960 50 0 ADAAHN CN(C)CC[C@@H](O)c1cccc(F)c1 53986461 343317200 /nfs/dbraw/zinc/31/72/00/343317200.db2.gz UHXKJBNUUIZCOC-LLVKDONJSA-N 0 3 197.253 1.811 50 0 ADAAHN Cc1csc(N2CCNC[C@@H]2C)n1 54375243 343322616 /nfs/dbraw/zinc/32/26/16/343322616.db2.gz SJSZICVCNDZNFE-QMMMGPOBSA-N 0 3 197.307 1.250 50 0 in-vitro ADAAHN Cc1csc(N2CCNC[C@H]2C)n1 54375244 343322787 /nfs/dbraw/zinc/32/27/87/343322787.db2.gz SJSZICVCNDZNFE-MRVPVSSYSA-N 0 3 197.307 1.250 50 0 in-vitro ADAAHN CC(C)Cn1cnnc1[C@H]1CCCN1 54526256 343325874 /nfs/dbraw/zinc/32/58/74/343325874.db2.gz SKBDKCDTMXYKHI-SECBINFHSA-N 0 3 194.282 1.359 50 0 in-vitro ADAAHN CC(C)Cn1cnnc1[C@@H]1CCCN1 54526255 343326009 /nfs/dbraw/zinc/32/60/09/343326009.db2.gz SKBDKCDTMXYKHI-VIFPVBQESA-N 0 3 194.282 1.359 50 0 in-vitro ADAAHN C[C@H](N)c1nc(-c2cccs2)n[nH]1 54700207 343327867 /nfs/dbraw/zinc/32/78/67/343327867.db2.gz AVSNPKFQASEHNB-YFKPBYRVSA-N 0 3 194.263 1.553 50 0 ADAAHN CN1CCc2nnc(Cl)cc2C1 54930928 343331135 /nfs/dbraw/zinc/33/11/35/343331135.db2.gz VQHJNKZJJQLGKM-UHFFFAOYSA-N 0 3 183.642 1.118 50 0 ADAAHN CCC(C)(C)OC1CNC1 54931697 343331407 /nfs/dbraw/zinc/33/14/07/343331407.db2.gz GDZIYQBCOCCUTD-UHFFFAOYSA-N 0 3 143.230 1.163 50 0 ADAAHN CN1CCc2ncnc(Cl)c2C1 57217679 343336263 /nfs/dbraw/zinc/33/62/63/343336263.db2.gz DCIOCKZOSWIGRR-UHFFFAOYSA-N 0 3 183.642 1.118 50 0 in-vitro ADAAHN CN1CCNCc2ccccc21 57218571 343336679 /nfs/dbraw/zinc/33/66/79/343336679.db2.gz QEHRLRCOYMVAFL-UHFFFAOYSA-N 0 3 162.236 1.226 50 0 in-vitro ADAAHN C[C@H]1COC2(CCCC2)CN1 57935322 343338064 /nfs/dbraw/zinc/33/80/64/343338064.db2.gz WXJWYVXLSWTVJQ-QMMMGPOBSA-N 0 3 155.241 1.308 50 0 ADAAHN CN(C)C=C1C=CC=C1 57988143 343338173 /nfs/dbraw/zinc/33/81/73/343338173.db2.gz UJXXVGXQTXQALL-UHFFFAOYSA-N 0 3 121.183 1.558 50 0 in-vitro ADAAHN CNC(=O)CN(C)C1CCCCCC1 58203492 343339007 /nfs/dbraw/zinc/33/90/07/343339007.db2.gz PUSPCRKLLFPKEY-UHFFFAOYSA-N 0 3 198.310 1.387 50 0 ADAAHN C[C@H](CN(C)C)c1cnccn1 60263795 343352846 /nfs/dbraw/zinc/35/28/46/343352846.db2.gz NOHCNCYWYBZEDT-MRVPVSSYSA-N 0 3 165.240 1.142 50 0 ADAAHN C[C@@H](CN(C)C)c1cnccn1 60263792 343353064 /nfs/dbraw/zinc/35/30/64/343353064.db2.gz NOHCNCYWYBZEDT-QMMMGPOBSA-N 0 3 165.240 1.142 50 0 ADAAHN C[C@H](C(N)=O)N(C)CC1CCCCC1 61868476 343366187 /nfs/dbraw/zinc/36/61/87/343366187.db2.gz GXOCJACVCNPLGK-SECBINFHSA-N 0 3 198.310 1.372 50 0 ADAAHN C[C@H]1CN(C)c2ccccc2CN1 62566792 343375176 /nfs/dbraw/zinc/37/51/76/343375176.db2.gz KIHICTSKWSTHEQ-VIFPVBQESA-N 0 3 176.263 1.615 50 0 in-vitro ADAAHN CC1(C)CN(C(=O)C(C)(C)C)CCN1 62568147 343376319 /nfs/dbraw/zinc/37/63/19/343376319.db2.gz JSNBTGUEYCTDKP-UHFFFAOYSA-N 0 3 198.310 1.243 50 0 in-vitro ADAAHN CC1Oc2c(ccc(F)c2F)C1=O 62611177 343377025 /nfs/dbraw/zinc/37/70/25/343377025.db2.gz PNTXTKMZVCYBLL-SCSAIBSYSA-N 0 3 184.141 1.928 50 0 ADAAHN CN(C)Cc1ccc(N)c(F)c1 63011220 343396738 /nfs/dbraw/zinc/39/67/38/343396738.db2.gz VWVZWMONLJPEQH-UHFFFAOYSA-N 0 3 168.215 1.470 50 0 ADAAHN Cc1ccc2[nH]c(N)nc2c1 63060535 343399152 /nfs/dbraw/zinc/39/91/52/343399152.db2.gz MZZZAWDOYQWKMR-UHFFFAOYSA-N 0 3 147.181 1.454 50 0 in-vitro ADAAHN Cc1ccc2nc(N)[nH]c2c1 63060535 343399153 /nfs/dbraw/zinc/39/91/53/343399153.db2.gz MZZZAWDOYQWKMR-UHFFFAOYSA-N 0 3 147.181 1.454 50 0 in-vitro ADAAHN CC[C@H](N)c1cn2ccccc2n1 64038062 343406945 /nfs/dbraw/zinc/40/69/45/343406945.db2.gz DSFAHIHQWKUINJ-QMMMGPOBSA-N 0 3 175.235 1.744 50 0 ADAAHN CC[C@@H](N)c1cn2ccccc2n1 64038065 343406960 /nfs/dbraw/zinc/40/69/60/343406960.db2.gz DSFAHIHQWKUINJ-MRVPVSSYSA-N 0 3 175.235 1.744 50 0 ADAAHN Cc1cccc2c1[C@H](N)CCO2 64034169 343407154 /nfs/dbraw/zinc/40/71/54/343407154.db2.gz DSSUVKQMJDZIDG-MRVPVSSYSA-N 0 3 163.220 1.777 50 0 in-vitro ADAAHN CC[C@H](N)c1cn2ccsc2n1 64038068 343407162 /nfs/dbraw/zinc/40/71/62/343407162.db2.gz NRSSYTGBJIWIMD-LURJTMIESA-N 0 3 181.264 1.806 50 0 ADAAHN CC[C@@H](N)c1cn2ccsc2n1 64038069 343407167 /nfs/dbraw/zinc/40/71/67/343407167.db2.gz NRSSYTGBJIWIMD-ZCFIWIBFSA-N 0 3 181.264 1.806 50 0 ADAAHN CN(CC(=O)NC1CC1)C1CCCC1 65606401 343408473 /nfs/dbraw/zinc/40/84/73/343408473.db2.gz DHCFJOJHAVUACR-UHFFFAOYSA-N 0 3 196.294 1.139 50 0 ADAAHN Cc1cccc2c1CNC2 66055378 343408788 /nfs/dbraw/zinc/40/87/88/343408788.db2.gz YHZHWSFPHDXYBS-UHFFFAOYSA-N 0 3 133.194 1.598 50 0 in-vitro ADAAHN Cc1cc(CN)cnc1Cl 66322825 343409762 /nfs/dbraw/zinc/40/97/62/343409762.db2.gz LOVAISLEGWJHKF-UHFFFAOYSA-N 0 3 156.616 1.502 50 0 in-vitro ADAAHN Cc1cnc(CN)c(C)c1 66322823 343409893 /nfs/dbraw/zinc/40/98/93/343409893.db2.gz PDCOMACPZBDJAI-UHFFFAOYSA-N 0 3 136.198 1.157 50 0 in-vitro ADAAHN Cc1cc(Cl)ncc1CN 66322849 343409921 /nfs/dbraw/zinc/40/99/21/343409921.db2.gz CGOBEGIODKIVSZ-UHFFFAOYSA-N 0 3 156.616 1.502 50 0 ADAAHN Cc1cc(Cl)cnc1CN 66322857 343409994 /nfs/dbraw/zinc/40/99/94/343409994.db2.gz IPONZZUBAJZXHM-UHFFFAOYSA-N 0 3 156.616 1.502 50 0 in-vitro ADAAHN Cc1nc(C(F)(F)F)c(CN)s1 66351459 343410365 /nfs/dbraw/zinc/41/03/65/343410365.db2.gz OHBCFZNSHHHITQ-UHFFFAOYSA-N 0 3 196.197 1.929 50 0 ADAAHN CC[C@H](N)c1cn2cccnc2n1 67425333 343410868 /nfs/dbraw/zinc/41/08/68/343410868.db2.gz GJYAXYDFQMNIFZ-ZETCQYMHSA-N 0 3 176.223 1.139 50 0 in-vitro ADAAHN Cc1cccc(C2(N)COC2)c1 67802762 343411256 /nfs/dbraw/zinc/41/12/56/343411256.db2.gz GANCONMRBUYMQJ-UHFFFAOYSA-N 0 3 163.220 1.179 50 0 ADAAHN Cc1ccc(C2(N)COC2)cc1 67802764 343411289 /nfs/dbraw/zinc/41/12/89/343411289.db2.gz CKIMRKFUSZITAC-UHFFFAOYSA-N 0 3 163.220 1.179 50 0 in-vitro ADAAHN Cc1cccc(CN)c1F 67802879 343411377 /nfs/dbraw/zinc/41/13/77/343411377.db2.gz PTMINSMPNANRIO-UHFFFAOYSA-N 0 3 139.173 1.593 50 0 ADAAHN CCCNC(=O)[C@H](C)N1CCCCC1 69350570 343425195 /nfs/dbraw/zinc/42/51/95/343425195.db2.gz VJQFCGONIRGRBN-JTQLQIEISA-N 0 3 198.310 1.387 50 0 ADAAHN CCCNC(=O)[C@@H](C)N1CCCCC1 69350569 343425287 /nfs/dbraw/zinc/42/52/87/343425287.db2.gz VJQFCGONIRGRBN-SNVBAGLBSA-N 0 3 198.310 1.387 50 0 ADAAHN Cc1ccc(C2=NO[C@@H](CN)C2)cc1 69978440 343463877 /nfs/dbraw/zinc/46/38/77/343463877.db2.gz WGODSOINPJVQMD-SNVBAGLBSA-N 0 3 190.246 1.447 50 0 in-vitro ADAAHN CC(C)(C)C1=NO[C@H](CN)C1 69978414 343464013 /nfs/dbraw/zinc/46/40/13/343464013.db2.gz HZTGBWODXRUPLK-LURJTMIESA-N 0 3 156.229 1.136 50 0 ADAAHN Cc1cnccc1-n1ccnc1 70048278 343470275 /nfs/dbraw/zinc/47/02/75/343470275.db2.gz WFQSOHCSXCHFHH-UHFFFAOYSA-N 0 3 159.192 1.576 50 0 ADAAHN CCn1ccnc1[C@H]1CCCCN1 70543317 343489687 /nfs/dbraw/zinc/48/96/87/343489687.db2.gz ZZBRRMLCIOUCRG-SECBINFHSA-N 0 3 179.267 1.718 50 0 ADAAHN CCn1ccnc1[C@@H]1CCCCN1 70543316 343489787 /nfs/dbraw/zinc/48/97/87/343489787.db2.gz ZZBRRMLCIOUCRG-VIFPVBQESA-N 0 3 179.267 1.718 50 0 ADAAHN Cc1cc(F)cc2c1CNCC2 70622184 343505564 /nfs/dbraw/zinc/50/55/64/343505564.db2.gz ASABANRQIBDQRA-UHFFFAOYSA-N 0 3 165.211 1.780 50 0 in-vitro ADAAHN C[C@@H]1Cc2cc(F)ccc2CN1 70622354 343505606 /nfs/dbraw/zinc/50/56/06/343505606.db2.gz TUEXXTSIIMXLSL-SSDOTTSWSA-N 0 3 165.211 1.860 50 0 ADAAHN C[C@H]1Cc2cc(F)ccc2CN1 70622355 343505892 /nfs/dbraw/zinc/50/58/92/343505892.db2.gz TUEXXTSIIMXLSL-ZETCQYMHSA-N 0 3 165.211 1.860 50 0 ADAAHN CC[C@H](COC)NCc1ccco1 70623598 343506960 /nfs/dbraw/zinc/50/69/60/343506960.db2.gz PYIKSJZHYISBCT-SECBINFHSA-N 0 3 183.251 1.794 50 0 ADAAHN CC[C@@H](COC)NCc1ccco1 70623597 343506963 /nfs/dbraw/zinc/50/69/63/343506963.db2.gz PYIKSJZHYISBCT-VIFPVBQESA-N 0 3 183.251 1.794 50 0 ADAAHN CCCCCn1cc(CN)c(C)n1 70630901 343510318 /nfs/dbraw/zinc/51/03/18/343510318.db2.gz DIBCJYZOTSEKAD-UHFFFAOYSA-N 0 3 181.283 1.840 50 0 in-vitro ADAAHN CCCCn1cc(CN)c(C)n1 70630906 343510646 /nfs/dbraw/zinc/51/06/46/343510646.db2.gz WERXCMXLYRJFJM-UHFFFAOYSA-N 0 3 167.256 1.450 50 0 in-vitro ADAAHN CC[C@@](C)(CO)NCc1cccnc1 70710544 343526572 /nfs/dbraw/zinc/52/65/72/343526572.db2.gz WTAYGWGMLDSKGT-NSHDSACASA-N 0 3 194.278 1.332 50 0 ADAAHN CC[C@](C)(N)c1ncccn1 70948719 343543157 /nfs/dbraw/zinc/54/31/57/343543157.db2.gz KKPXUKAGICIJBH-QMMMGPOBSA-N 0 3 151.213 1.061 50 0 ADAAHN Cc1nccc(N)c1Br 71255421 343551536 /nfs/dbraw/zinc/55/15/36/343551536.db2.gz ZMQJEWNCZJALJI-UHFFFAOYSA-N 0 3 187.040 1.735 50 0 ADAAHN C[S@](=O)C[C@@H](N)c1ccccc1 71373318 343552205 /nfs/dbraw/zinc/55/22/05/343552205.db2.gz XYQCUGXQYRHLAX-BXKDBHETSA-N 0 3 183.276 1.065 50 0 ADAAHN C[C@H]1C[C@H](N)C(=O)N1c1ccccc1 71373526 343552281 /nfs/dbraw/zinc/55/22/81/343552281.db2.gz XGXDBLPZUSKNSA-WPRPVWTQSA-N 0 3 190.246 1.139 50 0 in-vitro ADAAHN Cc1cc(CN)sc1C 71372390 343552398 /nfs/dbraw/zinc/55/23/98/343552398.db2.gz DFDNXKUTNOOVNR-UHFFFAOYSA-N 0 3 141.239 1.824 50 0 in-vitro ADAAHN CC[C@H]1NCCc2nc[nH]c21 71478800 343553480 /nfs/dbraw/zinc/55/34/80/343553480.db2.gz RVRGWEYCNVKOQT-ZCFIWIBFSA-N 0 3 151.213 1.007 50 0 in-vitro ADAAHN CC[C@@H]1NCCc2nc[nH]c21 71478801 343553609 /nfs/dbraw/zinc/55/36/09/343553609.db2.gz RVRGWEYCNVKOQT-LURJTMIESA-N 0 3 151.213 1.007 50 0 in-vitro ADAAHN CC[C@@H](NC)C(=O)c1ccccc1 71497307 343554494 /nfs/dbraw/zinc/55/44/94/343554494.db2.gz DDPMGIMJSRUULN-SNVBAGLBSA-N 0 3 177.247 1.867 50 0 in-vitro ADAAHN CC[C@H](NC)C(=O)c1ccccc1 71497305 343554577 /nfs/dbraw/zinc/55/45/77/343554577.db2.gz DDPMGIMJSRUULN-JTQLQIEISA-N 0 3 177.247 1.867 50 0 in-vitro ADAAHN Cc1c(F)cccc1[C@@H](N)CO 72197311 343560448 /nfs/dbraw/zinc/56/04/48/343560448.db2.gz GVNZWQHIVZKYMX-VIFPVBQESA-N 0 3 169.199 1.126 50 0 ADAAHN Cc1[nH]c2ncccc2c1CN(C)C 72194166 343560569 /nfs/dbraw/zinc/56/05/69/343560569.db2.gz SBAZYDCUVATMSB-UHFFFAOYSA-N 0 3 189.262 1.933 50 0 in-vitro ADAAHN Cc1c(F)cccc1[C@H](N)CO 72197310 343560789 /nfs/dbraw/zinc/56/07/89/343560789.db2.gz GVNZWQHIVZKYMX-SECBINFHSA-N 0 3 169.199 1.126 50 0 ADAAHN CCCCC(=O)[C@H](C)N 72202813 343561362 /nfs/dbraw/zinc/56/13/62/343561362.db2.gz IOASKAUMZNDEQD-LURJTMIESA-N 0 3 129.203 1.093 50 0 ADAAHN Cc1nccc2[nH]ccc12 72230702 343566786 /nfs/dbraw/zinc/56/67/86/343566786.db2.gz QQBGXQSMYXJUFF-UHFFFAOYSA-N 0 3 132.166 1.871 50 0 in-vitro ADAAHN CC(C)n1cccc1CN 72323961 343569251 /nfs/dbraw/zinc/56/92/51/343569251.db2.gz DUUXTQGJYIDPBN-UHFFFAOYSA-N 0 3 138.214 1.528 50 0 ADAAHN Cc1cnc(N)nc1[C@H]1CCCCN1 72344141 343569631 /nfs/dbraw/zinc/56/96/31/343569631.db2.gz PARIIAXGWSELRM-MRVPVSSYSA-N 0 3 192.266 1.182 50 0 ADAAHN Cc1cnc(N)nc1[C@@H]1CCCCN1 72344140 343569833 /nfs/dbraw/zinc/56/98/33/343569833.db2.gz PARIIAXGWSELRM-QMMMGPOBSA-N 0 3 192.266 1.182 50 0 ADAAHN Cc1cncnc1[C@H]1CCCCN1 72343715 343569861 /nfs/dbraw/zinc/56/98/61/343569861.db2.gz JPDFTJFAKRXUFR-SECBINFHSA-N 0 3 177.251 1.600 50 0 ADAAHN Cc1cncnc1[C@@H]1CCCCN1 72343714 343569866 /nfs/dbraw/zinc/56/98/66/343569866.db2.gz JPDFTJFAKRXUFR-VIFPVBQESA-N 0 3 177.251 1.600 50 0 ADAAHN CC(C)(O)[C@H](N)c1ccc(F)cc1 74299449 343572322 /nfs/dbraw/zinc/57/23/22/343572322.db2.gz HFKGZEMBXJBJHG-SECBINFHSA-N 0 3 183.226 1.596 50 0 ADAAHN CC[C@H](N)c1c(C)noc1C 74342925 343572657 /nfs/dbraw/zinc/57/26/57/343572657.db2.gz YFFYOGPQXYFJPB-ZETCQYMHSA-N 0 3 154.213 1.701 50 0 in-vitro ADAAHN CC[C@@H](N)c1c(C)noc1C 74342927 343572773 /nfs/dbraw/zinc/57/27/73/343572773.db2.gz YFFYOGPQXYFJPB-SSDOTTSWSA-N 0 3 154.213 1.701 50 0 in-vitro ADAAHN CCc1noc(CC)c1CN 74941884 343575013 /nfs/dbraw/zinc/57/50/13/343575013.db2.gz WTCICVGKGDKXTI-UHFFFAOYSA-N 0 3 154.213 1.258 50 0 in-vitro ADAAHN CC(C)c1nc2n(n1)CCC[C@@H]2N 74941930 343575248 /nfs/dbraw/zinc/57/52/48/343575248.db2.gz IMRZKUTYLGRDJX-ZETCQYMHSA-N 0 3 180.255 1.195 50 0 in-vitro ADAAHN Cc1csc(CCN(C)C)n1 75109312 343575360 /nfs/dbraw/zinc/57/53/60/343575360.db2.gz ISKNHMRVLAAFLH-UHFFFAOYSA-N 0 3 170.281 1.556 50 0 ADAAHN C[C@H](N)c1cn(-c2ccccc2)nn1 75772345 343578426 /nfs/dbraw/zinc/57/84/26/343578426.db2.gz WHLMWNCAOOBOTJ-QMMMGPOBSA-N 0 3 188.234 1.287 50 0 in-vitro ADAAHN Cc1ccc2c(c1)CNCCO2 78782373 343585957 /nfs/dbraw/zinc/58/59/57/343585957.db2.gz MRDQIPDNKOQMDJ-UHFFFAOYSA-N 0 3 163.220 1.477 50 0 in-vitro ADAAHN C[C@H]1CN(CC2(O)CCC2)C[C@H](C)O1 79096543 343586189 /nfs/dbraw/zinc/58/61/89/343586189.db2.gz PVSLVVNIAKTOEA-UWVGGRQHSA-N 0 3 199.294 1.011 50 0 ADAAHN C[C@H]1CN(CC2(O)CCC2)C[C@@H](C)O1 79096537 343586485 /nfs/dbraw/zinc/58/64/85/343586485.db2.gz PVSLVVNIAKTOEA-AOOOYVTPSA-N 0 3 199.294 1.011 50 0 ADAAHN CC(C)Oc1cccc(C(=N)N)n1 81621785 343594136 /nfs/dbraw/zinc/59/41/36/343594136.db2.gz WFRUFDONBJOZJO-UHFFFAOYSA-N 0 3 179.223 1.153 50 0 in-vitro ADAAHN CN1Cc2ccccc2[C@H]1CN 82404763 343601966 /nfs/dbraw/zinc/60/19/66/343601966.db2.gz CLEVAQJKPQTDMI-SNVBAGLBSA-N 0 3 162.236 1.132 50 0 ADAAHN C[C@H]1CC(=O)C[C@@H](C2CC2)N1 82407299 343602248 /nfs/dbraw/zinc/60/22/48/343602248.db2.gz URHLGVNKVAEGGV-RCOVLWMOSA-N 0 3 153.225 1.106 50 0 ADAAHN C[C@H]1CC(=O)C[C@H](C2CC2)N1 82407297 343602508 /nfs/dbraw/zinc/60/25/08/343602508.db2.gz URHLGVNKVAEGGV-IMTBSYHQSA-N 0 3 153.225 1.106 50 0 ADAAHN CCc1ccnc(CN)c1 82410855 343602859 /nfs/dbraw/zinc/60/28/59/343602859.db2.gz FJHHDCQDDZONBY-UHFFFAOYSA-N 0 3 136.198 1.103 50 0 in-vitro ADAAHN C[C@H](N)c1nccn1-c1ccccc1 82510430 343604951 /nfs/dbraw/zinc/60/49/51/343604951.db2.gz KYPQNTCHYGUBCX-VIFPVBQESA-N 0 3 187.246 1.892 50 0 in-vitro ADAAHN Cc1coc([C@@H]2CCCN2)n1 82522423 343605997 /nfs/dbraw/zinc/60/59/97/343605997.db2.gz YLGYWVFYKSDNKL-ZETCQYMHSA-N 0 3 152.197 1.408 50 0 ADAAHN CC[C@@H](C)c1nnc([C@H](C)N)[nH]1 82562978 343606172 /nfs/dbraw/zinc/60/61/72/343606172.db2.gz BGBBOYOXJQCQHL-RITPCOANSA-N 0 3 168.244 1.338 50 0 in-vitro ADAAHN CC[C@@H](C)c1nc([C@H](C)N)n[nH]1 82562978 343606175 /nfs/dbraw/zinc/60/61/75/343606175.db2.gz BGBBOYOXJQCQHL-RITPCOANSA-N 0 3 168.244 1.338 50 0 in-vitro ADAAHN CC[C@H](C)c1nnc([C@H](C)N)[nH]1 82562979 343606183 /nfs/dbraw/zinc/60/61/83/343606183.db2.gz BGBBOYOXJQCQHL-WDSKDSINSA-N 0 3 168.244 1.338 50 0 in-vitro ADAAHN CC[C@H](C)c1nnc([C@@H](C)N)[nH]1 82562977 343606207 /nfs/dbraw/zinc/60/62/07/343606207.db2.gz BGBBOYOXJQCQHL-NTSWFWBYSA-N 0 3 168.244 1.338 50 0 in-vitro ADAAHN CC[C@H](C)c1nc([C@@H](C)N)n[nH]1 82562977 343606209 /nfs/dbraw/zinc/60/62/09/343606209.db2.gz BGBBOYOXJQCQHL-NTSWFWBYSA-N 0 3 168.244 1.338 50 0 in-vitro ADAAHN CC[C@@H](C)c1nnc([C@@H](C)N)[nH]1 82562976 343606222 /nfs/dbraw/zinc/60/62/22/343606222.db2.gz BGBBOYOXJQCQHL-PHDIDXHHSA-N 0 3 168.244 1.338 50 0 in-vitro ADAAHN CC[C@@H](C)c1nc([C@@H](C)N)n[nH]1 82562976 343606224 /nfs/dbraw/zinc/60/62/24/343606224.db2.gz BGBBOYOXJQCQHL-PHDIDXHHSA-N 0 3 168.244 1.338 50 0 in-vitro ADAAHN Cc1nc(Cl)c(C)c(NN)n1 82565379 343606839 /nfs/dbraw/zinc/60/68/39/343606839.db2.gz VHOUIJPEINQDSA-UHFFFAOYSA-N 0 3 172.619 1.032 50 0 in-vitro ADAAHN Cc1nc(CN)c(C)s1 82631627 343608553 /nfs/dbraw/zinc/60/85/53/343608553.db2.gz QVLQAPIXNSQONU-UHFFFAOYSA-N 0 3 142.227 1.219 50 0 in-vitro ADAAHN Cc1ccc(O)cc1CN 82637679 343609040 /nfs/dbraw/zinc/60/90/40/343609040.db2.gz IZYCJSRDSOEHJE-UHFFFAOYSA-N 0 3 137.182 1.159 50 0 in-vitro ADAAHN CN1CCc2cc(N)ccc2C1 82789874 343612403 /nfs/dbraw/zinc/61/24/03/343612403.db2.gz PWHRVVMNFQGSJQ-UHFFFAOYSA-N 0 3 162.236 1.257 50 0 ADAAHN CC(C)n1ncc2c1CCNC2 82809037 343612575 /nfs/dbraw/zinc/61/25/75/343612575.db2.gz KZSZNEHSOBRKEK-UHFFFAOYSA-N 0 3 165.240 1.110 50 0 ADAAHN Cc1noc(C)c1C(C)(C)N 82843389 343613217 /nfs/dbraw/zinc/61/32/17/343613217.db2.gz XUEYQBCLMHSKOS-UHFFFAOYSA-N 0 3 154.213 1.485 50 0 in-vitro ADAAHN Cc1cc(C(C)(C)N)on1 82838027 343613595 /nfs/dbraw/zinc/61/35/95/343613595.db2.gz SWFOKEFWBRMYOF-UHFFFAOYSA-N 0 3 140.186 1.177 50 0 ADAAHN C[C@H](N)c1cc2cnccc2o1 82850475 343613873 /nfs/dbraw/zinc/61/38/73/343613873.db2.gz GRRYGMAFEKWZSG-LURJTMIESA-N 0 3 162.192 1.848 50 0 ADAAHN C[C@H]1NCCO[C@@H]1c1cccc(F)c1 82898813 343615114 /nfs/dbraw/zinc/61/51/14/343615114.db2.gz VHYVKJAQSJCYCK-KCJUWKMLSA-N 0 3 195.237 1.875 50 0 in-vitro ADAAHN C[C@H]1NCCO[C@H]1c1cccc(F)c1 82898809 343615139 /nfs/dbraw/zinc/61/51/39/343615139.db2.gz VHYVKJAQSJCYCK-LDYMZIIASA-N 0 3 195.237 1.875 50 0 in-vitro ADAAHN CN(C)[C@H]1CCOc2c(N)cccc21 83254938 343617670 /nfs/dbraw/zinc/61/76/70/343617670.db2.gz PZVJEUWCUYNUOU-JTQLQIEISA-N 0 3 192.262 1.654 50 0 in-vitro ADAAHN CCc1nn(C)c(CC)c1CN 83255324 343617781 /nfs/dbraw/zinc/61/77/81/343617781.db2.gz XYTONGZCTYIPTQ-UHFFFAOYSA-N 0 3 167.256 1.004 50 0 in-vitro ADAAHN C[C@H]1CNCc2ccccc2O1 83255620 343617816 /nfs/dbraw/zinc/61/78/16/343617816.db2.gz SMTCLMJGCOKJJI-QMMMGPOBSA-N 0 3 163.220 1.557 50 0 in-vitro ADAAHN Cc1cccnc1C(C)(C)N 83268138 343617841 /nfs/dbraw/zinc/61/78/41/343617841.db2.gz YCHOIAQHCWYXCN-UHFFFAOYSA-N 0 3 150.225 1.584 50 0 ADAAHN CN(C)[C@@H]1CCOc2c(N)cccc21 83254936 343617898 /nfs/dbraw/zinc/61/78/98/343617898.db2.gz PZVJEUWCUYNUOU-SNVBAGLBSA-N 0 3 192.262 1.654 50 0 in-vitro ADAAHN C[C@H](N)c1cccc(Cl)n1 83268942 343618365 /nfs/dbraw/zinc/61/83/65/343618365.db2.gz BKQIIQHHFWJFAI-YFKPBYRVSA-N 0 3 156.616 1.755 50 0 ADAAHN C[C@H](N)c1cc2n(n1)CCCC2 83269843 343618418 /nfs/dbraw/zinc/61/84/18/343618418.db2.gz QASJNOJDEPRNGF-ZETCQYMHSA-N 0 3 165.240 1.239 50 0 ADAAHN CC1(C)CNCc2ccccc2O1 83272672 343618440 /nfs/dbraw/zinc/61/84/40/343618440.db2.gz IAWAJAWAYZMKNF-UHFFFAOYSA-N 0 3 177.247 1.947 50 0 in-vitro ADAAHN Cc1c(O)cccc1CN 83339465 343618665 /nfs/dbraw/zinc/61/86/65/343618665.db2.gz TWUTXXPJOMFISM-UHFFFAOYSA-N 0 3 137.182 1.159 50 0 ADAAHN Cc1cccc(C)c1CNCCO 83340437 343618935 /nfs/dbraw/zinc/61/89/35/343618935.db2.gz KQKCVIUJSADYGI-UHFFFAOYSA-N 0 3 179.263 1.385 50 0 ADAAHN C[C@H]1CNC[C@@]2(CCOC(C)(C)C2)O1 83472035 343620947 /nfs/dbraw/zinc/62/09/47/343620947.db2.gz IVGBCYBVACEZRK-ONGXEEELSA-N 0 3 199.294 1.323 50 0 in-vitro ADAAHN C[C@H](N)c1cnc(Cl)cn1 83591544 343621275 /nfs/dbraw/zinc/62/12/75/343621275.db2.gz SXBSRDJNLZZIFB-BYPYZUCNSA-N 0 3 157.604 1.150 50 0 in-vitro ADAAHN CC[C@H](C)N[C@H](CN)c1ccco1 83760951 343624185 /nfs/dbraw/zinc/62/41/85/343624185.db2.gz PPVANSNFHRGNHM-DTWKUNHWSA-N 0 3 182.267 1.668 50 0 in-vitro ADAAHN CC(C)[C@@H](N)C(=O)Nc1ccccn1 83891286 343627145 /nfs/dbraw/zinc/62/71/45/343627145.db2.gz JECHQMMXVZMHQA-SECBINFHSA-N 0 3 193.250 1.003 50 0 ADAAHN C[C@]1(F)CCCNC1 84309035 343633737 /nfs/dbraw/zinc/63/37/37/343633737.db2.gz ZNUPLHUOEAEDIJ-LURJTMIESA-N 0 3 117.167 1.098 50 0 in-vitro ADAAHN C[C@@]1(F)CCCNC1 84309036 343633770 /nfs/dbraw/zinc/63/37/70/343633770.db2.gz ZNUPLHUOEAEDIJ-ZCFIWIBFSA-N 0 3 117.167 1.098 50 0 in-vitro ADAAHN OC1CC(NCc2ccccc2)C1 84422053 343636561 /nfs/dbraw/zinc/63/65/61/343636561.db2.gz KPEYOJIYFRKEBN-UHFFFAOYSA-N 0 3 177.247 1.300 50 0 ADAAHN C[C@H]1CN(C)CCC1(F)F 85650640 343646272 /nfs/dbraw/zinc/64/62/72/343646272.db2.gz TXGUJJOFIVGZFB-LURJTMIESA-N 0 3 149.184 1.593 50 0 ADAAHN NCc1c(F)cccc1-n1cccn1 86476540 343651939 /nfs/dbraw/zinc/65/19/39/343651939.db2.gz ZNXJXCNUSGGPBU-UHFFFAOYSA-N 0 3 191.209 1.470 50 0 ADAAHN Cc1cscc1CN 86815525 343655397 /nfs/dbraw/zinc/65/53/97/343655397.db2.gz NUOZTFAOKMVNAU-UHFFFAOYSA-N 0 3 127.212 1.515 50 0 in-vitro ADAAHN C[C@H]1Oc2cc(F)ccc2[C@@H]1N 87016186 343657168 /nfs/dbraw/zinc/65/71/68/343657168.db2.gz BQUBNPVVUSEMTI-MLUIRONXSA-N 0 3 167.183 1.606 50 0 in-vitro ADAAHN C[C@H]1Oc2cc(F)ccc2[C@H]1N 87016183 343657456 /nfs/dbraw/zinc/65/74/56/343657456.db2.gz BQUBNPVVUSEMTI-ANLVUFKYSA-N 0 3 167.183 1.606 50 0 in-vitro ADAAHN CC1Oc2cc(F)ccc2C1=O 87015968 343657557 /nfs/dbraw/zinc/65/75/57/343657557.db2.gz ZSWIRWKJMXNOBW-RXMQYKEDSA-N 0 3 166.151 1.789 50 0 in-vitro ADAAHN CCOc1ccc(CN)c(F)c1 87542598 343662275 /nfs/dbraw/zinc/66/22/75/343662275.db2.gz QCNMLOWAAMVEMN-UHFFFAOYSA-N 0 3 169.199 1.683 50 0 ADAAHN CC[C@H](N)c1ccc2[nH]ccc2n1 89220917 343673942 /nfs/dbraw/zinc/67/39/42/343673942.db2.gz MPVYRUVNJIPQTQ-ZETCQYMHSA-N 0 3 175.235 1.973 50 0 ADAAHN C[C@H](N)c1ncc(Cl)cc1F 91692946 343677945 /nfs/dbraw/zinc/67/79/45/343677945.db2.gz MAYQGJSDQBLXHN-BYPYZUCNSA-N 0 3 174.606 1.894 50 0 in-vitro ADAAHN Cc1cccc2nc(N)n(C)c12 94350718 343678637 /nfs/dbraw/zinc/67/86/37/343678637.db2.gz HOMNAVGFMHNVBH-UHFFFAOYSA-N 0 3 161.208 1.464 50 0 ADAAHN C[C@H]1COc2ccccc2CN1 95348097 343682959 /nfs/dbraw/zinc/68/29/59/343682959.db2.gz BJWDNTHNWRNSAZ-QMMMGPOBSA-N 0 3 163.220 1.557 50 0 in-vitro ADAAHN Cc1ccc(CNCCN(C)C)o1 95223306 343683302 /nfs/dbraw/zinc/68/33/02/343683302.db2.gz KMMNJQOFNFWIQZ-UHFFFAOYSA-N 0 3 182.267 1.239 50 0 in-vitro ADAAHN Cc1cnc(Cl)c(CN)c1 95630927 343684981 /nfs/dbraw/zinc/68/49/81/343684981.db2.gz VACLUHFTRMKJCY-UHFFFAOYSA-N 0 3 156.616 1.502 50 0 ADAAHN Cc1c(Cl)ccnc1CN 95751460 343686901 /nfs/dbraw/zinc/68/69/01/343686901.db2.gz DHBHFYXQGMWKDG-UHFFFAOYSA-N 0 3 156.616 1.502 50 0 ADAAHN Cc1ccc(C)c(CN)n1 95761048 343687397 /nfs/dbraw/zinc/68/73/97/343687397.db2.gz YBQLVYCNSLQITM-UHFFFAOYSA-N 0 3 136.198 1.157 50 0 ADAAHN Cc1ccc(Cl)c(CN)n1 95761403 343687698 /nfs/dbraw/zinc/68/76/98/343687698.db2.gz GYRBTEDHCQLTLL-UHFFFAOYSA-N 0 3 156.616 1.502 50 0 ADAAHN CC(C)n1ncc2c1[C@H](N)CCC2 95829399 343688277 /nfs/dbraw/zinc/68/82/77/343688277.db2.gz XFLWPCIOEPSIQB-SECBINFHSA-N 0 3 179.267 1.800 50 0 in-vitro ADAAHN CC(C)n1ncc2c1[C@@H](N)CCC2 95829398 343688292 /nfs/dbraw/zinc/68/82/92/343688292.db2.gz XFLWPCIOEPSIQB-VIFPVBQESA-N 0 3 179.267 1.800 50 0 in-vitro ADAAHN Cn1c(C2(N)CC2)nc2ccccc21 95836373 343688742 /nfs/dbraw/zinc/68/87/42/343688742.db2.gz CZQDXJJESQMNKJ-UHFFFAOYSA-N 0 3 187.246 1.521 50 0 ADAAHN CN(C)Cc1cc(N)nc(Cl)c1 95836948 343688827 /nfs/dbraw/zinc/68/88/27/343688827.db2.gz MPABDLGMFINFGF-UHFFFAOYSA-N 0 3 185.658 1.379 50 0 ADAAHN c1cnc(CCN2CCCCC2)cn1 96026999 343692904 /nfs/dbraw/zinc/69/29/04/343692904.db2.gz YDTBUQBVKOLSGW-UHFFFAOYSA-N 0 3 191.278 1.505 50 0 ADAAHN CCN1CC[C@@H](OC(=O)C(C)(C)C)C1 96026990 343692941 /nfs/dbraw/zinc/69/29/41/343692941.db2.gz NLPNAGJBNHWKQL-SECBINFHSA-N 0 3 199.294 1.670 50 0 ADAAHN CCN1CC[C@H](OC(=O)C(C)(C)C)C1 96026989 343692959 /nfs/dbraw/zinc/69/29/59/343692959.db2.gz NLPNAGJBNHWKQL-VIFPVBQESA-N 0 3 199.294 1.670 50 0 ADAAHN CCn1nccc1CN[C@H](C)COC 96033626 343693997 /nfs/dbraw/zinc/69/39/97/343693997.db2.gz IGALVXBRUOITFE-SECBINFHSA-N 0 3 197.282 1.028 50 0 ADAAHN CCn1nccc1CN[C@@H](C)COC 96033625 343694001 /nfs/dbraw/zinc/69/40/01/343694001.db2.gz IGALVXBRUOITFE-VIFPVBQESA-N 0 3 197.282 1.028 50 0 ADAAHN CC(C)n1ccc([C@H](C)N)n1 96524117 343698233 /nfs/dbraw/zinc/69/82/33/343698233.db2.gz LJYGIVNOQQDJEA-ZETCQYMHSA-N 0 3 153.229 1.484 50 0 ADAAHN CC(C)n1ccc([C@@H](C)N)n1 96524116 343698311 /nfs/dbraw/zinc/69/83/11/343698311.db2.gz LJYGIVNOQQDJEA-SSDOTTSWSA-N 0 3 153.229 1.484 50 0 ADAAHN C[C@]1(c2cccc(F)c2)CNCCO1 96526551 343698753 /nfs/dbraw/zinc/69/87/53/343698753.db2.gz SXUIHNBSLHYUMS-LLVKDONJSA-N 0 3 195.237 1.661 50 0 ADAAHN C[C@@]1(c2cccc(F)c2)CNCCO1 96526553 343699027 /nfs/dbraw/zinc/69/90/27/343699027.db2.gz SXUIHNBSLHYUMS-NSHDSACASA-N 0 3 195.237 1.661 50 0 ADAAHN C[C@H](CCO)NCc1ccsc1 96811361 343700658 /nfs/dbraw/zinc/70/06/58/343700658.db2.gz WAZMFSHURPMFEE-MRVPVSSYSA-N 0 3 185.292 1.609 50 0 ADAAHN C[C@@H](CCO)NCc1ccsc1 96811360 343700790 /nfs/dbraw/zinc/70/07/90/343700790.db2.gz WAZMFSHURPMFEE-QMMMGPOBSA-N 0 3 185.292 1.609 50 0 ADAAHN CCCCN(C)CCN1CCCC1=O 97159035 343702083 /nfs/dbraw/zinc/70/20/83/343702083.db2.gz CEWIUOYCROLNCG-UHFFFAOYSA-N 0 3 198.310 1.341 50 0 ADAAHN CN1CCN[C@H](c2ccccc2)C1 97664119 343702921 /nfs/dbraw/zinc/70/29/21/343702921.db2.gz IRMBVBDXXYXPEW-NSHDSACASA-N 0 3 176.263 1.263 50 0 in-vitro ADAAHN CN1CCN[C@@H](c2ccccc2)C1 97664120 343703035 /nfs/dbraw/zinc/70/30/35/343703035.db2.gz IRMBVBDXXYXPEW-LLVKDONJSA-N 0 3 176.263 1.263 50 0 in-vitro ADAAHN CC[C@H]1N=CNC=C1Br 97756650 343703485 /nfs/dbraw/zinc/70/34/85/343703485.db2.gz SATOWWCSWKAUNO-ZCFIWIBFSA-N 0 3 189.056 1.633 50 0 ADAAHN CCn1cncc1[C@H]1CCCCN1 98210248 343707679 /nfs/dbraw/zinc/70/76/79/343707679.db2.gz ZPBHUFVRSMEBET-SECBINFHSA-N 0 3 179.267 1.718 50 0 in-vitro ADAAHN CN(C)Cc1c[nH]c2c1NC=CN2 100191739 343712422 /nfs/dbraw/zinc/71/24/22/343712422.db2.gz GIYJQRHJWDGNHH-UHFFFAOYSA-N 0 3 178.239 1.385 50 0 ADAAHN CN1C2=NCCN2c2ccccc21 100563136 343718874 /nfs/dbraw/zinc/71/88/74/343718874.db2.gz RSGHLTLAEOLGJH-UHFFFAOYSA-N 0 3 173.219 1.312 50 0 ADAAHN C[C@H](N)c1c(F)cncc1F 104668572 343734695 /nfs/dbraw/zinc/73/46/95/343734695.db2.gz SNTNAXQGPHXUJO-BYPYZUCNSA-N 0 3 158.151 1.380 50 0 in-vitro ADAAHN NC[C@H](F)Cc1ccccc1 107257602 343747927 /nfs/dbraw/zinc/74/79/27/343747927.db2.gz KZJGAIPOKXGDIA-SECBINFHSA-N 0 3 153.200 1.526 50 0 ADAAHN NC[C@@H](F)Cc1ccccc1 107257599 343748068 /nfs/dbraw/zinc/74/80/68/343748068.db2.gz KZJGAIPOKXGDIA-VIFPVBQESA-N 0 3 153.200 1.526 50 0 ADAAHN NC[C@H](F)C1CCCC1 108280414 343751007 /nfs/dbraw/zinc/75/10/07/343751007.db2.gz JIKKSQDJMBUDJJ-ZETCQYMHSA-N 0 3 131.194 1.473 50 0 ADAAHN NC[C@@H](F)C1CCCC1 108280411 343751012 /nfs/dbraw/zinc/75/10/12/343751012.db2.gz JIKKSQDJMBUDJJ-SSDOTTSWSA-N 0 3 131.194 1.473 50 0 ADAAHN NC[C@@H](F)CC1CCC1 108280404 343751199 /nfs/dbraw/zinc/75/11/99/343751199.db2.gz KXBARRCZKWGRMT-ZETCQYMHSA-N 0 3 131.194 1.473 50 0 ADAAHN NC[C@H](F)CC1CCC1 108280407 343751214 /nfs/dbraw/zinc/75/12/14/343751214.db2.gz KXBARRCZKWGRMT-SSDOTTSWSA-N 0 3 131.194 1.473 50 0 ADAAHN CC(C)(C)[C@@]1(C)CNCCO1 108284136 343751256 /nfs/dbraw/zinc/75/12/56/343751256.db2.gz GIGKHNPRTHOMSB-SECBINFHSA-N 0 3 157.257 1.411 50 0 ADAAHN Nc1cc(-c2ccccc2)cc(N)n1 114809852 343764973 /nfs/dbraw/zinc/76/49/73/343764973.db2.gz YXRHGEAYYDCLBX-UHFFFAOYSA-N 0 3 185.230 1.913 50 0 ADAAHN CC1C(=O)Nc2ncnc(Cl)c21 117922619 343773981 /nfs/dbraw/zinc/77/39/81/343773981.db2.gz FRTZJZDPQWFPAL-GSVOUGTGSA-N 0 3 183.598 1.186 50 0 in-vitro ADAAHN C[C@@H](O)c1cc(CN)ccc1[N+](=O)[O-] 118159425 343774881 /nfs/dbraw/zinc/77/48/81/343774881.db2.gz WRMWXDOPJMJUDR-ZCFIWIBFSA-N 0 3 196.206 1.107 50 0 ADAAHN C[C@H](O)c1cc(CN)ccc1[N+](=O)[O-] 118159428 343775038 /nfs/dbraw/zinc/77/50/38/343775038.db2.gz WRMWXDOPJMJUDR-LURJTMIESA-N 0 3 196.206 1.107 50 0 ADAAHN CCC(=O)c1ccc2c(c1)CNC2 124350487 343786521 /nfs/dbraw/zinc/78/65/21/343786521.db2.gz HIVMTTLLIWIQRJ-UHFFFAOYSA-N 0 3 175.231 1.883 50 0 in-vitro ADAAHN CCC[C@@H](O)[C@H](N)c1ccccc1 126215041 343792996 /nfs/dbraw/zinc/79/29/96/343792996.db2.gz MNYHYBGIELVTNM-GHMZBOCLSA-N 0 3 179.263 1.847 50 0 ADAAHN CC[C@@H](N)C(=O)Nc1cncc(C)c1 130506348 343869447 /nfs/dbraw/zinc/86/94/47/343869447.db2.gz OVEZVGUYWMDPRO-SECBINFHSA-N 0 3 193.250 1.066 50 0 ADAAHN C[C@H]1CN(c2ccncc2F)CCN1 133636314 343923720 /nfs/dbraw/zinc/92/37/20/343923720.db2.gz CYYLHSCUIYFRNW-QMMMGPOBSA-N 0 3 195.241 1.019 50 0 ADAAHN C[C@@H]1CN(c2ccncc2F)CCN1 133636119 343923795 /nfs/dbraw/zinc/92/37/95/343923795.db2.gz CYYLHSCUIYFRNW-MRVPVSSYSA-N 0 3 195.241 1.019 50 0 ADAAHN CN(C)Cc1cc(F)cc(CO)c1 140346723 343999432 /nfs/dbraw/zinc/99/94/32/343999432.db2.gz JTRWMUBSJYTETD-UHFFFAOYSA-N 0 3 183.226 1.380 50 0 in-vitro ADAAHN CSc1ccncc1CN 143838233 344022425 /nfs/dbraw/zinc/02/24/25/344022425.db2.gz MKHFYUXPJAUSMJ-UHFFFAOYSA-N 0 3 154.238 1.262 50 0 ADAAHN NCc1cc(F)c(F)cc1[N+](=O)[O-] 144695029 344029101 /nfs/dbraw/zinc/02/91/01/344029101.db2.gz ZINAENHWUYVZIN-UHFFFAOYSA-N 0 3 188.133 1.332 50 0 ADAAHN Cc1cccc([C@@]2(C)CNCCO2)c1 147449947 344044123 /nfs/dbraw/zinc/04/41/23/344044123.db2.gz OIKYKRFMAZXFFY-GFCCVEGCSA-N 0 3 191.274 1.830 50 0 ADAAHN COc1cnccc1[C@@H](N)C1CC1 157779198 344114179 /nfs/dbraw/zinc/11/41/79/344114179.db2.gz BEQRDQVCLGZDBT-JTQLQIEISA-N 0 3 178.235 1.500 50 0 ADAAHN COc1cnccc1[C@H](N)C1CC1 157779063 344114462 /nfs/dbraw/zinc/11/44/62/344114462.db2.gz BEQRDQVCLGZDBT-SNVBAGLBSA-N 0 3 178.235 1.500 50 0 ADAAHN NCc1cc2cc(F)ccc2cn1 212653389 344380345 /nfs/dbraw/zinc/38/03/45/344380345.db2.gz OGXADRKMBNNENK-UHFFFAOYSA-N 0 3 176.194 1.833 50 0 ADAAHN COc1ccc(F)c2c1CCNC2 212920429 344380441 /nfs/dbraw/zinc/38/04/41/344380441.db2.gz IDCHMKAAQHKBAF-UHFFFAOYSA-N 0 3 181.210 1.480 50 0 ADAAHN [O-]c1cc([C@H]2CCC[NH2+]C2)ccc1F 214800811 344383073 /nfs/dbraw/zinc/38/30/73/344383073.db2.gz URQZWGHSARCCSY-VIFPVBQESA-N 0 3 195.237 1.998 50 0 ADAAHN CCc1cncc(CN)c1 214951262 344384409 /nfs/dbraw/zinc/38/44/09/344384409.db2.gz IXXNMFUPRPNCPP-UHFFFAOYSA-N 0 3 136.198 1.103 50 0 ADAAHN NCc1c(F)ccc2[nH]ccc12 215598123 344390188 /nfs/dbraw/zinc/39/01/88/344390188.db2.gz XXVSEWJCWRCTFG-UHFFFAOYSA-N 0 3 164.183 1.766 50 0 ADAAHN CC1=C(Br)CNCC1 216655345 344398480 /nfs/dbraw/zinc/39/84/80/344398480.db2.gz ADCYOPUJDWLWBI-UHFFFAOYSA-N 0 3 176.057 1.649 50 0 in-vitro ADAAHN CC1(C)CN[C@@H](CO)c2ccccc21 218778080 344416196 /nfs/dbraw/zinc/41/61/96/344416196.db2.gz HXJBQIJQRPJSPA-NSHDSACASA-N 0 3 191.274 1.601 50 0 ADAAHN CC1(C)CN[C@H](CO)c2ccccc21 218778149 344416245 /nfs/dbraw/zinc/41/62/45/344416245.db2.gz HXJBQIJQRPJSPA-LLVKDONJSA-N 0 3 191.274 1.601 50 0 ADAAHN COc1ccc(CN)nc1Cl 219441998 344424092 /nfs/dbraw/zinc/42/40/92/344424092.db2.gz DIOPFOIUBYFMFY-UHFFFAOYSA-N 0 3 172.615 1.202 50 0 ADAAHN ClC1=CCCNC1 221316248 344441691 /nfs/dbraw/zinc/44/16/91/344441691.db2.gz GTNHQGFBXXRXPN-UHFFFAOYSA-N 0 3 117.579 1.102 50 0 ADAAHN Nc1cc(OC2CC2)ccn1 223948847 344464794 /nfs/dbraw/zinc/46/47/94/344464794.db2.gz XQGWFDYAUYHZRP-UHFFFAOYSA-N 0 3 150.181 1.205 50 0 ADAAHN CC(C)(C)c1cncc(CN)c1 225302782 344479686 /nfs/dbraw/zinc/47/96/86/344479686.db2.gz SLQODYPLKQZZOP-UHFFFAOYSA-N 0 3 164.252 1.838 50 0 ADAAHN Cc1cc(N(C)C)nc2c1NCCC2 225520616 344482169 /nfs/dbraw/zinc/48/21/69/344482169.db2.gz TUCJVSSPXFDHMC-UHFFFAOYSA-N 0 3 191.278 1.814 50 0 ADAAHN Cc1cncc(NC(=O)C(C)(C)N)c1 226400152 344501864 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66050 351269205 /nfs/dbraw/zinc/26/92/05/351269205.db2.gz UTTCOAGPVHRUFO-GFCCVEGCSA-N 0 3 191.274 1.643 50 0 in-vitro ADAAHN O[C@H]1CCCN(Cc2ccccc2)C1 66057 351269372 /nfs/dbraw/zinc/26/93/72/351269372.db2.gz UTTCOAGPVHRUFO-LBPRGKRZSA-N 0 3 191.274 1.643 50 0 in-vitro ADAAHN OCc1ccccc1CN1CCCC1 54753 351269517 /nfs/dbraw/zinc/26/95/17/351269517.db2.gz PFXHKECPFIBDRU-UHFFFAOYSA-N 0 3 191.274 1.775 50 0 in-vitro ADAAHN c1ccc(CSC2=NCCN2)cc1 144262 351270409 /nfs/dbraw/zinc/27/04/09/351270409.db2.gz UMIMRBZSSFFXQV-UHFFFAOYSA-N 0 3 192.287 1.879 50 0 ADAAHN OC1CCN(Cc2ccccc2)CC1 119568 351270767 /nfs/dbraw/zinc/27/07/67/351270767.db2.gz BPPZXJZYCOETDA-UHFFFAOYSA-N 0 3 191.274 1.643 50 0 in-vitro ADAAHN O[C@@H]1CCN(Cc2ccc(F)cc2)C1 213015 351273231 /nfs/dbraw/zinc/27/32/31/351273231.db2.gz JLCQPMJBQFEEMH-LLVKDONJSA-N 0 3 195.237 1.392 50 0 ADAAHN O[C@H]1CCN(Cc2ccc(F)cc2)C1 213024 351273240 /nfs/dbraw/zinc/27/32/40/351273240.db2.gz JLCQPMJBQFEEMH-NSHDSACASA-N 0 3 195.237 1.392 50 0 in-vitro 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/nfs/dbraw/zinc/28/07/38/351280738.db2.gz RDWJAMWCGSWTQS-LLVKDONJSA-N 0 3 188.230 1.817 50 0 biogenic ADAAHN O[C@H]1c2ccccc2N=C2CCCN21 488403 351280758 /nfs/dbraw/zinc/28/07/58/351280758.db2.gz RDWJAMWCGSWTQS-NSHDSACASA-N 0 3 188.230 1.817 50 0 biogenic ADAAHN c1ccc([C@@H]2CNCCO2)cc1 532415 351281103 /nfs/dbraw/zinc/28/11/03/351281103.db2.gz ZLNGFYDJXZZFJP-JTQLQIEISA-N 0 3 163.220 1.348 50 0 in-vitro ADAAHN c1ccc([C@H]2CNCCO2)cc1 532414 351281489 /nfs/dbraw/zinc/28/14/89/351281489.db2.gz ZLNGFYDJXZZFJP-SNVBAGLBSA-N 0 3 163.220 1.348 50 0 in-vitro ADAAHN c1cc(CNC[C@H]2CCCO2)co1 810267 351282136 /nfs/dbraw/zinc/28/21/36/351282136.db2.gz WBDDEGSGJCEMOY-SNVBAGLBSA-N 0 3 181.235 1.548 50 0 ADAAHN c1cc(CNC[C@@H]2CCCO2)co1 810268 351282206 /nfs/dbraw/zinc/28/22/06/351282206.db2.gz WBDDEGSGJCEMOY-JTQLQIEISA-N 0 3 181.235 1.548 50 0 ADAAHN c1ccc(CNC2CC2)nc1 795098 351282603 /nfs/dbraw/zinc/28/26/03/351282603.db2.gz SVMBYSXPVZASTL-UHFFFAOYSA-N 0 3 148.209 1.334 50 0 in-vitro ADAAHN c1cc[n+](-c2nc3ccccc3[n-]2)cc1 1273360 351284088 /nfs/dbraw/zinc/28/40/88/351284088.db2.gz XOPFPFXWJMHARA-UHFFFAOYSA-N 0 3 196.233 1.840 50 0 ADAAHN OCCNCc1ccc(Cl)cc1 1648978 351291321 /nfs/dbraw/zinc/29/13/21/351291321.db2.gz IEQFRJNTIYEFTM-UHFFFAOYSA-N 0 3 185.654 1.422 50 0 in-vitro ADAAHN C[C@@H]1CNC[C@@H](c2ccccc2)O1 1656380 351291547 /nfs/dbraw/zinc/29/15/47/351291547.db2.gz OEIVXYYFUJADLC-KOLCDFICSA-N 0 3 177.247 1.736 50 0 in-vitro ADAAHN OCCN1CCc2ccccc2C1 1689482 351294110 /nfs/dbraw/zinc/29/41/10/351294110.db2.gz WLRXAYDWKJAYPS-UHFFFAOYSA-N 0 3 177.247 1.037 50 0 in-vitro ADAAHN C[C@@H]1Oc2ccccc2C[C@@H]1N(C)C 2014911 351300977 /nfs/dbraw/zinc/30/09/77/351300977.db2.gz FDJAKSHVOONYHX-ONGXEEELSA-N 0 3 191.274 1.940 50 0 in-man ADAAHN c1cc2c(c3c1CCNC3)OCO2 2010240 351301021 /nfs/dbraw/zinc/30/10/21/351301021.db2.gz HQVFWMFRDZKLPB-UHFFFAOYSA-N 0 3 177.203 1.061 50 0 ADAAHN c1cc2[nH]ccc2cn1 2040901 351303016 /nfs/dbraw/zinc/30/30/16/351303016.db2.gz SRSKXJVMVSSSHB-UHFFFAOYSA-N 0 3 118.139 1.563 50 0 in-vitro ADAAHN c1ccc(OC2CNC2)cc1 2243877 351305437 /nfs/dbraw/zinc/30/54/37/351305437.db2.gz CCDAHKDEKOTDGR-UHFFFAOYSA-N 0 3 149.193 1.037 50 0 in-vitro ADAAHN Cc1ccc(F)c(CN)c1F 2382054 351306328 /nfs/dbraw/zinc/30/63/28/351306328.db2.gz ARYISIHEKZVZMJ-UHFFFAOYSA-N 0 3 157.163 1.732 50 0 in-vitro ADAAHN Cc1ccc(CN)c(F)c1F 2382052 351306348 /nfs/dbraw/zinc/30/63/48/351306348.db2.gz BHMZMUKPFBBPKG-UHFFFAOYSA-N 0 3 157.163 1.732 50 0 ADAAHN C[C@@H]1NCCn2cccc21 2495721 351306970 /nfs/dbraw/zinc/30/69/70/351306970.db2.gz JPXCPEMQVOKKFV-ZETCQYMHSA-N 0 3 136.198 1.152 50 0 in-vitro ADAAHN c1ccc2c(c1)CNCCN2 2511438 351308333 /nfs/dbraw/zinc/30/83/33/351308333.db2.gz MLXBHOCKBUILHN-UHFFFAOYSA-N 0 3 148.209 1.202 50 0 in-vivo ADAAHN c1cncc([C@@H]2CNCCS2)c1 2513074 351308381 /nfs/dbraw/zinc/30/83/81/351308381.db2.gz BMYYUGOVEFECNJ-VIFPVBQESA-N 0 3 180.276 1.459 50 0 ADAAHN c1ccc(C[C@@H]2COCCN2)cc1 2529109 351308920 /nfs/dbraw/zinc/30/89/20/351308920.db2.gz LSXCLMMIDIVSFG-LLVKDONJSA-N 0 3 177.247 1.218 50 0 in-vitro ADAAHN OCCCNCc1ccc(Cl)cc1 2533916 351309892 /nfs/dbraw/zinc/30/98/92/351309892.db2.gz IIECOMXFSFQMMM-UHFFFAOYSA-N 0 3 199.681 1.812 50 0 ADAAHN c1csc([C@@H]2CCCN2)n1 2534013 351310060 /nfs/dbraw/zinc/31/00/60/351310060.db2.gz OHXHYELTRYIFII-LURJTMIESA-N 0 3 154.238 1.568 50 0 in-vitro ADAAHN OCCCNCc1ccccc1Cl 2555534 351310858 /nfs/dbraw/zinc/31/08/58/351310858.db2.gz DFDHIXJRENDGCN-UHFFFAOYSA-N 0 3 199.681 1.812 50 0 in-vitro ADAAHN c1cc2c(s1)CCNC2 2553922 351310932 /nfs/dbraw/zinc/31/09/32/351310932.db2.gz OGUWOLDNYOTRBO-UHFFFAOYSA-N 0 3 139.223 1.394 50 0 in-vitro ADAAHN OCCCNCc1ccc(F)cc1 2555533 351311474 /nfs/dbraw/zinc/31/14/74/351311474.db2.gz WUANPVZFFZNHAA-UHFFFAOYSA-N 0 3 183.226 1.298 50 0 ADAAHN c1cncc([C@@H]2CSCCN2)c1 2585748 351314587 /nfs/dbraw/zinc/31/45/87/351314587.db2.gz VMUCLRLJLVBTPL-VIFPVBQESA-N 0 3 180.276 1.459 50 0 in-vitro ADAAHN c1ccc(CNC2=NCCS2)cc1 3220794 351318419 /nfs/dbraw/zinc/31/84/19/351318419.db2.gz GANOLKRMSPPWQJ-UHFFFAOYSA-N 0 3 192.287 1.879 50 0 in-vitro ADAAHN c1cc2c3c(c1)ccn3CCNC2 3609938 351318543 /nfs/dbraw/zinc/31/85/43/351318543.db2.gz SCHWVSIGGZUEGI-UHFFFAOYSA-N 0 3 172.231 1.745 50 0 ADAAHN OC[C@H]1CCCCN1Cc1ccco1 3682982 351319130 /nfs/dbraw/zinc/31/91/30/351319130.db2.gz RMMBZHULMFWBRK-SNVBAGLBSA-N 0 3 195.262 1.626 50 0 ADAAHN c1csc([C@H]2CCCN2)n1 3732430 351319220 /nfs/dbraw/zinc/31/92/20/351319220.db2.gz OHXHYELTRYIFII-ZCFIWIBFSA-N 0 3 154.238 1.568 50 0 in-vitro ADAAHN c1ccc([C@H]2CCCCN2)nc1 3734420 351319272 /nfs/dbraw/zinc/31/92/72/351319272.db2.gz KXRQQPIHUMSJSS-SNVBAGLBSA-N 0 3 162.236 1.896 50 0 in-vitro ADAAHN OC[C@@H]1CCCCN1Cc1ccco1 3682980 351319297 /nfs/dbraw/zinc/31/92/97/351319297.db2.gz RMMBZHULMFWBRK-JTQLQIEISA-N 0 3 195.262 1.626 50 0 ADAAHN C[C@@H]1O[C@]2(CS1)CN1CCC2CC1 3792909 351320137 /nfs/dbraw/zinc/32/01/37/351320137.db2.gz WUTYZMFRCNBCHQ-SCZZXKLOSA-N 0 3 199.319 1.560 50 0 in-vitro ADAAHN Oc1ccc2c(c1)CNCC2 3847389 351320584 /nfs/dbraw/zinc/32/05/84/351320584.db2.gz RADQTHXRZJGDQI-UHFFFAOYSA-N 0 3 149.193 1.038 50 0 in-vivo ADAAHN c1cc(N2CCCC2)ccn1 3861504 351321505 /nfs/dbraw/zinc/32/15/05/351321505.db2.gz RGUKYNXWOWSRET-UHFFFAOYSA-N 0 3 148.209 1.682 50 0 ADAAHN C[C@@H]([C@@H](O)c1ccccc1)N(C)C 3874419 351322802 /nfs/dbraw/zinc/32/28/02/351322802.db2.gz FMCGSUUBYTWNDP-GXSJLCMTSA-N 0 3 179.263 1.670 50 0 biogenic,world ADAAHN C[C@@H]1CC(=O)[C@@H]2CCCC[C@H]2N1 4023368 351323392 /nfs/dbraw/zinc/32/33/92/351323392.db2.gz SEAPKWHFVCCJBB-IWSPIJDZSA-N 0 3 167.252 1.496 50 0 biogenic,in-vitro ADAAHN C[C@@H]1CC(=O)[C@H]2CCCC[C@H]2N1 4023369 351323733 /nfs/dbraw/zinc/32/37/33/351323733.db2.gz SEAPKWHFVCCJBB-HRDYMLBCSA-N 0 3 167.252 1.496 50 0 biogenic ADAAHN c1ccc2c(c1)CNC2 4111883 351324687 /nfs/dbraw/zinc/32/46/87/351324687.db2.gz GWVMLCQWXVFZCN-UHFFFAOYSA-N 0 3 119.167 1.290 50 0 investigational ADAAHN OCC1CN(Cc2ccccc2)C1 4105427 351324748 /nfs/dbraw/zinc/32/47/48/351324748.db2.gz ZDTSHVGCSDAFJH-UHFFFAOYSA-N 0 3 177.247 1.111 50 0 ADAAHN CCOc1c(CN)cccc1OC 4227547 351325584 /nfs/dbraw/zinc/32/55/84/351325584.db2.gz OSEQUTZSYCJOBV-UHFFFAOYSA-N 0 3 181.235 1.553 50 0 in-vitro ADAAHN C[C@@H]1NCCc2sccc21 4218410 351325642 /nfs/dbraw/zinc/32/56/42/351325642.db2.gz IKTLCKCXJUXCSP-LURJTMIESA-N 0 3 153.250 1.955 50 0 in-vitro ADAAHN CC[C@@H](C)NC1=NC[C@@H](C)S1 4207812 351325839 /nfs/dbraw/zinc/32/58/39/351325839.db2.gz FPORBLGIQSSPPA-RNFRBKRXSA-N 0 3 172.297 1.866 50 0 ADAAHN c1cc(-n2ccnc2)ccn1 4227999 351325948 /nfs/dbraw/zinc/32/59/48/351325948.db2.gz JNDMBEDJCZRWLO-UHFFFAOYSA-N 0 3 145.165 1.267 50 0 in-vitro ADAAHN c1ccn2c([C@@H]3CCCN3)nnc2c1 4218760 351326044 /nfs/dbraw/zinc/32/60/44/351326044.db2.gz ZKVONDFAKBDNMM-QMMMGPOBSA-N 0 3 188.234 1.154 50 0 ADAAHN CC[C@@H](C)NC1=NC[C@H](C)S1 4207809 351326079 /nfs/dbraw/zinc/32/60/79/351326079.db2.gz FPORBLGIQSSPPA-RQJHMYQMSA-N 0 3 172.297 1.866 50 0 ADAAHN C[C@@H]1Oc2ccccc2C[C@H]1N(C)C 4626703 351330658 /nfs/dbraw/zinc/33/06/58/351330658.db2.gz FDJAKSHVOONYHX-GXSJLCMTSA-N 0 3 191.274 1.940 50 0 in-man ADAAHN CCOc1ccccc1CNCCO 4670730 351330799 /nfs/dbraw/zinc/33/07/99/351330799.db2.gz KDODABKZBXHAOR-UHFFFAOYSA-N 0 3 195.262 1.167 50 0 in-vitro ADAAHN C[C@@H]1CC(=O)[C@H]2CCCC[C@@H]2N1 4557745 351330910 /nfs/dbraw/zinc/33/09/10/351330910.db2.gz SEAPKWHFVCCJBB-VGMNWLOBSA-N 0 3 167.252 1.496 50 0 biogenic ADAAHN C[C@@H]1CC(=O)[C@@H]2CCCC[C@@H]2N1 4557741 351331164 /nfs/dbraw/zinc/33/11/64/351331164.db2.gz SEAPKWHFVCCJBB-HLTSFMKQSA-N 0 3 167.252 1.496 50 0 biogenic ADAAHN CCOc1ccc(CNCCO)cc1 4670729 351331377 /nfs/dbraw/zinc/33/13/77/351331377.db2.gz WBBGDWMARWEHEY-UHFFFAOYSA-N 0 3 195.262 1.167 50 0 ADAAHN O[C@H]1CCCN(Cc2ccsc2)C1 4838197 351334426 /nfs/dbraw/zinc/33/44/26/351334426.db2.gz LJFCTASLJWBWFF-JTQLQIEISA-N 0 3 197.303 1.705 50 0 ADAAHN O[C@@H]1CCCN(Cc2ccsc2)C1 4838198 351334609 /nfs/dbraw/zinc/33/46/09/351334609.db2.gz LJFCTASLJWBWFF-SNVBAGLBSA-N 0 3 197.303 1.705 50 0 ADAAHN c1ccc(-c2n[nH]c3c2CNCC3)cc1 4945686 351335586 /nfs/dbraw/zinc/33/55/86/351335586.db2.gz TZFHJMGEXWVRKQ-UHFFFAOYSA-N 0 3 199.257 1.722 50 0 in-vitro ADAAHN C[C@@H]1CC[C@H](N2CCOCC2)C1 4996382 351336910 /nfs/dbraw/zinc/33/69/10/351336910.db2.gz VMTJNPYTOIGCFE-ZJUUUORDSA-N 0 3 169.268 1.507 50 0 ADAAHN C[C@@H]1CC[C@@H](N2CCOCC2)C1 4996385 351336994 /nfs/dbraw/zinc/33/69/94/351336994.db2.gz VMTJNPYTOIGCFE-NXEZZACHSA-N 0 3 169.268 1.507 50 0 ADAAHN Cc1ccc2c(c1)nc(N)n2C 5116292 351338407 /nfs/dbraw/zinc/33/84/07/351338407.db2.gz VJDQEQWPZTVEIN-UHFFFAOYSA-N 0 3 161.208 1.464 50 0 in-vitro ADAAHN CN(C)C[C@H]1CCCCCC1=O 5119320 351338530 /nfs/dbraw/zinc/33/85/30/351338530.db2.gz YPFNKXNACFGYHG-SECBINFHSA-N 0 3 169.268 1.697 50 0 ADAAHN CN1C2=NCCN2c2cc(O)ccc21 5393791 351343466 /nfs/dbraw/zinc/34/34/66/351343466.db2.gz WXCBHGMNIXGCIR-UHFFFAOYSA-N 0 3 189.218 1.018 50 0 ADAAHN CCOc1ccc2c(c1)CCNC2 5650969 351346272 /nfs/dbraw/zinc/34/62/72/351346272.db2.gz WRHBHXZLVGXOTR-UHFFFAOYSA-N 0 3 177.247 1.731 50 0 in-vitro ADAAHN C[C@@H]1C[C@@H](N)C(=O)N1c1ccccc1 6031461 351349172 /nfs/dbraw/zinc/34/91/72/351349172.db2.gz XGXDBLPZUSKNSA-PSASIEDQSA-N 0 3 190.246 1.139 50 0 in-vitro ADAAHN C[C@@H]1C[C@H](N)C(=O)N1c1ccccc1 6031320 351349203 /nfs/dbraw/zinc/34/92/03/351349203.db2.gz XGXDBLPZUSKNSA-SCZZXKLOSA-N 0 3 190.246 1.139 50 0 in-vitro ADAAHN c1ccc(C[C@H]2CNCCO2)cc1 6096626 351349948 /nfs/dbraw/zinc/34/99/48/351349948.db2.gz YZFCMGWCEXUGFX-NSHDSACASA-N 0 3 177.247 1.218 50 0 in-vitro ADAAHN c1ccc(C[C@@H]2CNCCO2)cc1 6096562 351350082 /nfs/dbraw/zinc/35/00/82/351350082.db2.gz YZFCMGWCEXUGFX-LLVKDONJSA-N 0 3 177.247 1.218 50 0 in-vitro ADAAHN c1ccc(C[C@H]2COCCN2)cc1 6252268 351351193 /nfs/dbraw/zinc/35/11/93/351351193.db2.gz LSXCLMMIDIVSFG-NSHDSACASA-N 0 3 177.247 1.218 50 0 in-vitro ADAAHN CCSc1nnc([C@@H]2CCCN2)o1 6488976 351352408 /nfs/dbraw/zinc/35/24/08/351352408.db2.gz QWLJUVYWNKEECE-LURJTMIESA-N 0 3 199.279 1.606 50 0 ADAAHN CC(C)CNCc1ccccn1 6858908 351353524 /nfs/dbraw/zinc/35/35/24/351353524.db2.gz CBSNWEWHYJBTFH-UHFFFAOYSA-N 0 3 164.252 1.827 50 0 in-vitro ADAAHN CC(C)C(=O)NCCN1CCCCC1 6693134 351353701 /nfs/dbraw/zinc/35/37/01/351353701.db2.gz XEYBLSNXGXNWRK-UHFFFAOYSA-N 0 3 198.310 1.245 50 0 ADAAHN CCOc1ccc([C@H](N)CO)cc1 6658348 351354186 /nfs/dbraw/zinc/35/41/86/351354186.db2.gz LKPQDUDJZDZRJS-SNVBAGLBSA-N 0 3 181.235 1.077 50 0 in-vitro ADAAHN CCOc1ccc([C@@H](N)CO)cc1 6658349 351354278 /nfs/dbraw/zinc/35/42/78/351354278.db2.gz LKPQDUDJZDZRJS-JTQLQIEISA-N 0 3 181.235 1.077 50 0 in-vitro ADAAHN CC[C@@H](C)NCc1ccccn1 6870711 351354847 /nfs/dbraw/zinc/35/48/47/351354847.db2.gz HVLQDTDDFBCFDC-SECBINFHSA-N 0 3 164.252 1.970 50 0 in-vitro ADAAHN CCOc1c(CNC)cccc1OC 8253451 351354886 /nfs/dbraw/zinc/35/48/86/351354886.db2.gz SXIYABYASXZLFY-UHFFFAOYSA-N 0 3 195.262 1.813 50 0 in-vitro ADAAHN CCOc1cccc(CNCCO)c1 8325226 351354902 /nfs/dbraw/zinc/35/49/02/351354902.db2.gz VTMUKQGLBGZEHN-UHFFFAOYSA-N 0 3 195.262 1.167 50 0 in-vitro ADAAHN c1coc(CNC2CC2)c1 7519611 351355141 /nfs/dbraw/zinc/35/51/41/351355141.db2.gz QDPDMHNZROESOW-UHFFFAOYSA-N 0 3 137.182 1.532 50 0 ADAAHN c1cc(NCC2CC2)ccn1 8699353 351357148 /nfs/dbraw/zinc/35/71/48/351357148.db2.gz UOKWSTGIEPRIIN-UHFFFAOYSA-N 0 3 148.209 1.904 50 0 ADAAHN c1cc2c(cc1CNC1CC1)OCO2 9225034 351358444 /nfs/dbraw/zinc/35/84/44/351358444.db2.gz HROUFMHZMXWOHI-UHFFFAOYSA-N 0 3 191.230 1.667 50 0 ADAAHN c1nc2c([nH]1)C1(CCCCC1)NCC2 8791935 351358555 /nfs/dbraw/zinc/35/85/55/351358555.db2.gz XKIAHMSAUTZOBQ-UHFFFAOYSA-N 0 3 191.278 1.715 50 0 biogenic,in-vitro ADAAHN c1ccc(OC[C@@H]2CNCCO2)cc1 11587384 351359711 /nfs/dbraw/zinc/35/97/11/351359711.db2.gz OFBLNBCFCXAZGW-NSHDSACASA-N 0 3 193.246 1.054 50 0 in-vitro ADAAHN c1ccc(OC[C@H]2CNCCO2)cc1 11587383 351359950 /nfs/dbraw/zinc/35/99/50/351359950.db2.gz OFBLNBCFCXAZGW-LLVKDONJSA-N 0 3 193.246 1.054 50 0 in-vitro ADAAHN OC[C@H]1CCCN1Cc1cccs1 11727369 351360623 /nfs/dbraw/zinc/36/06/23/351360623.db2.gz TWLUJHMOCFRJRG-SECBINFHSA-N 0 3 197.303 1.705 50 0 ADAAHN C[C@@H]1NCCOc2ccccc21 11802714 351360992 /nfs/dbraw/zinc/36/09/92/351360992.db2.gz BDMKKDLAKZPRIO-QMMMGPOBSA-N 0 3 163.220 1.730 50 0 in-vitro ADAAHN CCOc1ccc2c(c1)[C@H](N)CCO2 11849026 351361011 /nfs/dbraw/zinc/36/10/11/351361011.db2.gz CPMDPSPSNQSOQS-SNVBAGLBSA-N 0 3 193.246 1.868 50 0 in-vitro ADAAHN OC[C@@H]1CCCN1Cc1cccs1 11727368 351361030 /nfs/dbraw/zinc/36/10/30/351361030.db2.gz TWLUJHMOCFRJRG-VIFPVBQESA-N 0 3 197.303 1.705 50 0 ADAAHN c1ccc2c(c1)CNCCO2 11802711 351361035 /nfs/dbraw/zinc/36/10/35/351361035.db2.gz HDVHFHONOKCUHQ-UHFFFAOYSA-N 0 3 149.193 1.169 50 0 in-vivo ADAAHN CCOc1ccc2c(c1)[C@@H](N)CCO2 11849027 351361048 /nfs/dbraw/zinc/36/10/48/351361048.db2.gz CPMDPSPSNQSOQS-JTQLQIEISA-N 0 3 193.246 1.868 50 0 in-vitro ADAAHN OC[C@@H]1CCCN1Cc1ccco1 11727366 351361360 /nfs/dbraw/zinc/36/13/60/351361360.db2.gz AJMRZGKANCNDIY-VIFPVBQESA-N 0 3 181.235 1.236 50 0 in-vitro ADAAHN CC(C)C[C@H](N)C(=O)N1CCCCC1 11960886 351363002 /nfs/dbraw/zinc/36/30/02/351363002.db2.gz GJOOEAPBOIFBID-JTQLQIEISA-N 0 3 198.310 1.372 50 0 ADAAHN CC(C)CC(=O)NC1CCN(C)CC1 12382091 351364276 /nfs/dbraw/zinc/36/42/76/351364276.db2.gz MEGGVJFPZUNZRV-UHFFFAOYSA-N 0 3 198.310 1.243 50 0 ADAAHN OCC1CCN(Cc2ccco2)CC1 12370836 351364290 /nfs/dbraw/zinc/36/42/90/351364290.db2.gz YBANPRCPQURNFY-UHFFFAOYSA-N 0 3 195.262 1.484 50 0 in-vitro ADAAHN C[C@@H]1NCCn2c(Cl)ccc21 12505601 351366416 /nfs/dbraw/zinc/36/64/16/351366416.db2.gz XXVWOUMHIVZHED-LURJTMIESA-N 0 3 170.643 1.806 50 0 ADAAHN c1cc([C@@H]2CCCCN2)n[nH]1 19686240 351393201 /nfs/dbraw/zinc/39/32/01/351393201.db2.gz JNOYHGAZDBVHEM-ZETCQYMHSA-N 0 3 151.213 1.224 50 0 in-vitro ADAAHN c1ccc2c(c1)cc1n2CCNC1 13586839 351371559 /nfs/dbraw/zinc/37/15/59/351371559.db2.gz AEIDURNZWCNQIM-UHFFFAOYSA-N 0 3 172.231 1.745 50 0 in-vivo ADAAHN c1ccc2c(c1)CNCCS2 13757904 351372312 /nfs/dbraw/zinc/37/23/12/351372312.db2.gz SUBDEKBXSIKCSA-UHFFFAOYSA-N 0 3 165.261 1.882 50 0 in-vivo ADAAHN OCCNC/C=C/c1ccccc1 13943017 351372373 /nfs/dbraw/zinc/37/23/73/351372373.db2.gz SKTUNMLBMMTJHS-QPJJXVBHSA-N 0 3 177.247 1.282 50 0 in-vitro ADAAHN c1cncc([C@H]2CSCCN2)c1 15020704 351376912 /nfs/dbraw/zinc/37/69/12/351376912.db2.gz VMUCLRLJLVBTPL-SECBINFHSA-N 0 3 180.276 1.459 50 0 in-vitro ADAAHN c1cncc([C@H]2CNCCS2)c1 15020697 351377250 /nfs/dbraw/zinc/37/72/50/351377250.db2.gz BMYYUGOVEFECNJ-SECBINFHSA-N 0 3 180.276 1.459 50 0 ADAAHN CC(C)C(=O)Nc1cccc(CN)c1 15554279 351379215 /nfs/dbraw/zinc/37/92/15/351379215.db2.gz IUIQBJCTFVOUHC-UHFFFAOYSA-N 0 3 192.262 1.740 50 0 in-vitro ADAAHN OCCCN1CCc2ccccc2C1 15635564 351379283 /nfs/dbraw/zinc/37/92/83/351379283.db2.gz QSLXFERGRCSOAH-UHFFFAOYSA-N 0 3 191.274 1.427 50 0 ADAAHN OCCNCc1cccc(Cl)c1 16398841 351379739 /nfs/dbraw/zinc/37/97/39/351379739.db2.gz IFPPTFSQAJZOCG-UHFFFAOYSA-N 0 3 185.654 1.422 50 0 in-vitro ADAAHN c1ccn2c([C@H]3CCCN3)nnc2c1 16680181 351379804 /nfs/dbraw/zinc/37/98/04/351379804.db2.gz ZKVONDFAKBDNMM-MRVPVSSYSA-N 0 3 188.234 1.154 50 0 ADAAHN C[C@@H]1CCCCN1CC(=O)NC1CC1 16957855 351381518 /nfs/dbraw/zinc/38/15/18/351381518.db2.gz GJVNOZWJECMCHY-SECBINFHSA-N 0 3 196.294 1.139 50 0 ADAAHN NCc1cccnc1C1CC1 17939046 351383616 /nfs/dbraw/zinc/38/36/16/351383616.db2.gz VSHHEOHODJOICW-UHFFFAOYSA-N 0 3 148.209 1.418 50 0 ADAAHN c1cc(NC2CC2)ccn1 18859063 351386672 /nfs/dbraw/zinc/38/66/72/351386672.db2.gz RADOGDWKQXHRKW-UHFFFAOYSA-N 0 3 134.182 1.656 50 0 in-vitro ADAAHN CC(C)C[C@H]1COCCN1 19091149 351386228 /nfs/dbraw/zinc/38/62/28/351386228.db2.gz INIRYZSIQPENMR-QMMMGPOBSA-N 0 3 143.230 1.021 50 0 in-vitro ADAAHN c1ncc(CNC2CC2)s1 19090672 351386452 /nfs/dbraw/zinc/38/64/52/351386452.db2.gz UFKTVLAFAKBFST-UHFFFAOYSA-N 0 3 154.238 1.395 50 0 in-vitro ADAAHN CC(C)C[C@@H]1CNCCO1 19090931 351386463 /nfs/dbraw/zinc/38/64/63/351386463.db2.gz HNDXEVBVCNVVOW-MRVPVSSYSA-N 0 3 143.230 1.021 50 0 in-vitro ADAAHN CC(C)C[C@H]1CNCCO1 19090935 351386483 /nfs/dbraw/zinc/38/64/83/351386483.db2.gz HNDXEVBVCNVVOW-QMMMGPOBSA-N 0 3 143.230 1.021 50 0 in-vitro ADAAHN CC(C)C[C@@H]1COCCN1 19091145 351386932 /nfs/dbraw/zinc/38/69/32/351386932.db2.gz INIRYZSIQPENMR-MRVPVSSYSA-N 0 3 143.230 1.021 50 0 in-vitro ADAAHN c1cc([C@H]2CCCCN2)ncn1 19686452 351392914 /nfs/dbraw/zinc/39/29/14/351392914.db2.gz QLWKJWYCDDJYSD-MRVPVSSYSA-N 0 3 163.224 1.291 50 0 ADAAHN c1cc([C@@H]2CCCCN2)ncn1 19686450 351393109 /nfs/dbraw/zinc/39/31/09/351393109.db2.gz QLWKJWYCDDJYSD-QMMMGPOBSA-N 0 3 163.224 1.291 50 0 ADAAHN c1cc([C@H]2CCCCN2)n[nH]1 19686242 351393156 /nfs/dbraw/zinc/39/31/56/351393156.db2.gz JNOYHGAZDBVHEM-SSDOTTSWSA-N 0 3 151.213 1.224 50 0 in-vitro ADAAHN CC(C)(N)c1nccs1 19721889 351393260 /nfs/dbraw/zinc/39/32/60/351393260.db2.gz XOYGWSITVXYAHY-UHFFFAOYSA-N 0 3 142.227 1.337 50 0 in-vitro ADAAHN c1cc2nc3c(cc2cn1)CNCC3 19735122 351394193 /nfs/dbraw/zinc/39/41/93/351394193.db2.gz AIABLTNJAVAKTJ-UHFFFAOYSA-N 0 3 185.230 1.276 50 0 in-vitro ADAAHN c1cnc2nc3c(cc2c1)CNCC3 19735123 351394560 /nfs/dbraw/zinc/39/45/60/351394560.db2.gz GJMMWESLLMXXPS-UHFFFAOYSA-N 0 3 185.230 1.276 50 0 ADAAHN OC1CCC(NCc2ccco2)CC1 19918555 351397669 /nfs/dbraw/zinc/39/76/69/351397669.db2.gz VWECKCHYHZMCFQ-UHFFFAOYSA-N 0 3 195.262 1.673 50 0 ADAAHN c1ccc(CNCC2CC2)nc1 19885102 351398076 /nfs/dbraw/zinc/39/80/76/351398076.db2.gz ISVQLGGAIHVRBC-UHFFFAOYSA-N 0 3 162.236 1.581 50 0 ADAAHN c1ccc(CN[C@H]2CCSC2)nc1 19956997 351398782 /nfs/dbraw/zinc/39/87/82/351398782.db2.gz JHNRUBIBMYVSNU-JTQLQIEISA-N 0 3 194.303 1.677 50 0 ADAAHN c1ccc(CN[C@@H]2CCSC2)nc1 19956993 351398813 /nfs/dbraw/zinc/39/88/13/351398813.db2.gz JHNRUBIBMYVSNU-SNVBAGLBSA-N 0 3 194.303 1.677 50 0 ADAAHN OCCCNCc1cccc(Cl)c1 20188293 351400991 /nfs/dbraw/zinc/40/09/91/351400991.db2.gz YNCJUXLPTKSPDW-UHFFFAOYSA-N 0 3 199.681 1.812 50 0 in-vitro ADAAHN C[C@@H]1CNCC2(CCCCC2)O1 20262979 351402685 /nfs/dbraw/zinc/40/26/85/351402685.db2.gz PAKWDSYXCRDNJZ-SECBINFHSA-N 0 3 169.268 1.698 50 0 ADAAHN c1csc(CNCC2CC2)n1 20216500 351403283 /nfs/dbraw/zinc/40/32/83/351403283.db2.gz NMKDSRYOKUGNQI-UHFFFAOYSA-N 0 3 168.265 1.643 50 0 ADAAHN c1ccc(-n2cc3c(n2)CCNC3)cc1 20283138 351403883 /nfs/dbraw/zinc/40/38/83/351403883.db2.gz WYAIJTGPEFAROM-UHFFFAOYSA-N 0 3 199.257 1.518 50 0 in-vitro ADAAHN c1cc(NC[C@H]2CCCO2)ccn1 20556270 351405899 /nfs/dbraw/zinc/40/58/99/351405899.db2.gz CRFFHQRTZREWOJ-SNVBAGLBSA-N 0 3 178.235 1.673 50 0 in-vitro ADAAHN c1cc(NC[C@@H]2CCCO2)ccn1 20556271 351406444 /nfs/dbraw/zinc/40/64/44/351406444.db2.gz CRFFHQRTZREWOJ-JTQLQIEISA-N 0 3 178.235 1.673 50 0 in-vitro ADAAHN C[C@@H]1CNCc2cccnc21 20973333 351407073 /nfs/dbraw/zinc/40/70/73/351407073.db2.gz ZNOZHRNLWDCANL-SSDOTTSWSA-N 0 3 148.209 1.288 50 0 ADAAHN CCOc1ccc2[nH]c(N)nc2c1 22130319 351412350 /nfs/dbraw/zinc/41/23/50/351412350.db2.gz NZUORMKRSZZVPM-UHFFFAOYSA-N 0 3 177.207 1.544 50 0 ADAAHN CC(C)=CCN1CCN(C)CC1 22586939 351413512 /nfs/dbraw/zinc/41/35/12/351413512.db2.gz FKQIKTWPJKMUNX-UHFFFAOYSA-N 0 3 168.284 1.200 50 0 ADAAHN CCOc1ccc([C@H](N)COC)cc1 23069155 351414502 /nfs/dbraw/zinc/41/45/02/351414502.db2.gz WCVPSQFGOHVLIT-LLVKDONJSA-N 0 3 195.262 1.732 50 0 in-vitro ADAAHN CC(C)CNCc1nccs1 22861900 351414604 /nfs/dbraw/zinc/41/46/04/351414604.db2.gz BHSRMJOAVCEUDM-UHFFFAOYSA-N 0 3 170.281 1.889 50 0 ADAAHN OC[C@@H]1CCCN(Cc2ccco2)C1 23115154 351414647 /nfs/dbraw/zinc/41/46/47/351414647.db2.gz PEXAAQGGMUZXND-SNVBAGLBSA-N 0 3 195.262 1.484 50 0 ADAAHN CC(C)CNCc1ncc[nH]1 22861390 351414840 /nfs/dbraw/zinc/41/48/40/351414840.db2.gz NIXCAKDNCGAAKR-UHFFFAOYSA-N 0 3 153.229 1.155 50 0 ADAAHN OC[C@H]1CCCN(Cc2ccco2)C1 23115156 351414836 /nfs/dbraw/zinc/41/48/36/351414836.db2.gz PEXAAQGGMUZXND-JTQLQIEISA-N 0 3 195.262 1.484 50 0 ADAAHN C[C@@H]1CCC[C@H](N2CCOCC2)C1 23550030 351415008 /nfs/dbraw/zinc/41/50/08/351415008.db2.gz XYFQRZLHYHHVIQ-MNOVXSKESA-N 0 3 183.295 1.897 50 0 ADAAHN CCOc1ccc([C@@H](N)COC)cc1 23069153 351415020 /nfs/dbraw/zinc/41/50/20/351415020.db2.gz WCVPSQFGOHVLIT-NSHDSACASA-N 0 3 195.262 1.732 50 0 in-vitro ADAAHN NC[C@@H]1OCc2ccccc21 24318395 351415621 /nfs/dbraw/zinc/41/56/21/351415621.db2.gz VKMDWCKNUHAKHE-VIFPVBQESA-N 0 3 149.193 1.217 50 0 ADAAHN NC[C@H]1OCc2ccccc21 24318400 351416182 /nfs/dbraw/zinc/41/61/82/351416182.db2.gz VKMDWCKNUHAKHE-SECBINFHSA-N 0 3 149.193 1.217 50 0 ADAAHN c1cn2c(n1)NCCCC2 24532973 351417246 /nfs/dbraw/zinc/41/72/46/351417246.db2.gz RLFGJOGAZDXJFO-UHFFFAOYSA-N 0 3 137.186 1.089 50 0 ADAAHN C[C@@H]1NCc2ccccc21 25921026 351418478 /nfs/dbraw/zinc/41/84/78/351418478.db2.gz UWMCJDIBDVFVFT-ZETCQYMHSA-N 0 3 133.194 1.851 50 0 in-vitro ADAAHN C[C@@H]1NCCc2ccc(O)cc21 26721131 351419307 /nfs/dbraw/zinc/41/93/07/351419307.db2.gz HZEAYESUQGYNCC-ZETCQYMHSA-N 0 3 163.220 1.599 50 0 ADAAHN c1ccc(CNC2=NCCOC2)cc1 27299590 351421319 /nfs/dbraw/zinc/42/13/19/351421319.db2.gz XTMWWBNTARZNJA-UHFFFAOYSA-N 0 3 190.246 1.205 50 0 ADAAHN C[C@@H]1CO[C@H](c2ccccc2)CN1 32007004 351424084 /nfs/dbraw/zinc/42/40/84/351424084.db2.gz LQHGEOIBMBXJGV-KOLCDFICSA-N 0 3 177.247 1.736 50 0 in-vitro ADAAHN C[C@@H]1CO[C@@H](c2ccccc2)CN1 32007001 351424525 /nfs/dbraw/zinc/42/45/25/351424525.db2.gz LQHGEOIBMBXJGV-MWLCHTKSSA-N 0 3 177.247 1.736 50 0 in-vitro ADAAHN C[C@@H]1CNC[C@H](c2ccc(F)cc2)O1 32009186 351425296 /nfs/dbraw/zinc/42/52/96/351425296.db2.gz LKPBWYNPOQOBRH-LDYMZIIASA-N 0 3 195.237 1.875 50 0 in-vitro ADAAHN C[C@@H]1CNC[C@@H](c2ccc(F)cc2)O1 32009183 351425751 /nfs/dbraw/zinc/42/57/51/351425751.db2.gz LKPBWYNPOQOBRH-KCJUWKMLSA-N 0 3 195.237 1.875 50 0 in-vitro ADAAHN c1ccc(-n2ncc3c2CCNC3)cc1 32627820 351428981 /nfs/dbraw/zinc/42/89/81/351428981.db2.gz RPKPHRFHSJZLOR-UHFFFAOYSA-N 0 3 199.257 1.518 50 0 in-vitro ADAAHN c1cc2n(c1)CCNC21CCCC1 32500423 351429225 /nfs/dbraw/zinc/42/92/25/351429225.db2.gz GVGZDJBTVHBYHL-UHFFFAOYSA-N 0 3 176.263 1.861 50 0 in-vitro ADAAHN c1c[nH]c([C@H]2CCCCN2)n1 32914991 351430041 /nfs/dbraw/zinc/43/00/41/351430041.db2.gz GJQDDUPLCDQOHZ-SSDOTTSWSA-N 0 3 151.213 1.224 50 0 in-vitro ADAAHN CC(C)[C@H](O)[C@H](N)c1ccccc1 34259797 351436690 /nfs/dbraw/zinc/43/66/90/351436690.db2.gz FQSSCVHRYZXWIR-MNOVXSKESA-N 0 3 179.263 1.703 50 0 ADAAHN C[C@H](O)[C@H](N)c1ccccc1 34449913 351440931 /nfs/dbraw/zinc/44/09/31/351440931.db2.gz AAEOXZIUGCXWTF-CBAPKCEASA-N 0 3 151.209 1.067 50 0 in-vitro ADAAHN O[C@@H]1CCN[C@H](c2ccccc2)C1 34540624 351442375 /nfs/dbraw/zinc/44/23/75/351442375.db2.gz PGLMKGJYYTZRJY-MNOVXSKESA-N 0 3 177.247 1.472 50 0 in-vitro ADAAHN CCOc1cccc2c1CCNC2 34528864 351442421 /nfs/dbraw/zinc/44/24/21/351442421.db2.gz AWRQODHATCUSAP-UHFFFAOYSA-N 0 3 177.247 1.731 50 0 ADAAHN OCCNCc1ccc(F)c(F)c1 34937276 351445602 /nfs/dbraw/zinc/44/56/02/351445602.db2.gz MKVBMCAWVQQADG-UHFFFAOYSA-N 0 3 187.189 1.047 50 0 ADAAHN c1ccc(COC2CNC2)cc1 34927273 351445842 /nfs/dbraw/zinc/44/58/42/351445842.db2.gz FJVSSNCNHKAMHI-UHFFFAOYSA-N 0 3 163.220 1.175 50 0 in-vitro ADAAHN C[C@@H]1C[C@@H](N)c2ccccc2O1 35749229 351453456 /nfs/dbraw/zinc/45/34/56/351453456.db2.gz OWEKBOJBEVPIBC-VXNVDRBHSA-N 0 3 163.220 1.857 50 0 ADAAHN C[C@@H]1C[C@H](N)c2ccccc2O1 35749225 351453661 /nfs/dbraw/zinc/45/36/61/351453661.db2.gz OWEKBOJBEVPIBC-APPZFPTMSA-N 0 3 163.220 1.857 50 0 ADAAHN CCOc1cccc(F)c1CN 36307089 351456787 /nfs/dbraw/zinc/45/67/87/351456787.db2.gz AOWNXEJSVUTGMF-UHFFFAOYSA-N 0 3 169.199 1.683 50 0 ADAAHN O=Cc1cc2c(s1)CCNC2 36472809 351457636 /nfs/dbraw/zinc/45/76/36/351457636.db2.gz KYCZHHLBAACQPL-UHFFFAOYSA-N 0 3 167.233 1.206 50 0 ADAAHN C[C@@H]1CN[C@H]2CCCC[C@@H]2O1 37117001 351463605 /nfs/dbraw/zinc/46/36/05/351463605.db2.gz OBXYMHAJTBIDRM-VGMNWLOBSA-N 0 3 155.241 1.306 50 0 in-vitro ADAAHN CC(C)CNC(=O)C1(N)CCCC1 37479351 351469023 /nfs/dbraw/zinc/46/90/23/351469023.db2.gz MCBWJZKZQKITFW-UHFFFAOYSA-N 0 3 184.283 1.030 50 0 in-vitro ADAAHN CCN(C)C[C@@H](O)c1ccccc1 37693839 351471844 /nfs/dbraw/zinc/47/18/44/351471844.db2.gz JXMCLUWWFKYWPR-LLVKDONJSA-N 0 3 179.263 1.672 50 0 ADAAHN CCN(C)C[C@H](O)c1ccccc1 37693838 351472138 /nfs/dbraw/zinc/47/21/38/351472138.db2.gz JXMCLUWWFKYWPR-NSHDSACASA-N 0 3 179.263 1.672 50 0 ADAAHN C[C@@](N)(CO)c1ccccc1Cl 38124524 351478621 /nfs/dbraw/zinc/47/86/21/351478621.db2.gz AUPNMQMJANYYOM-SECBINFHSA-N 0 3 185.654 1.506 50 0 ADAAHN CCOc1ccc(CN)c(F)c1F 38529910 351481842 /nfs/dbraw/zinc/48/18/42/351481842.db2.gz HEQSMZPXPVOQCD-UHFFFAOYSA-N 0 3 187.189 1.822 50 0 ADAAHN CCOc1c(F)ccc(CN)c1F 38529958 351482220 /nfs/dbraw/zinc/48/22/20/351482220.db2.gz BMWSDOWVVWFXDW-UHFFFAOYSA-N 0 3 187.189 1.822 50 0 ADAAHN CCOc1c(F)cc(F)cc1CN 38529935 351482279 /nfs/dbraw/zinc/48/22/79/351482279.db2.gz SEDCPAAAKKLOJU-UHFFFAOYSA-N 0 3 187.189 1.822 50 0 ADAAHN CC(C)(N)c1nc2ccccc2[nH]1 38655432 351483411 /nfs/dbraw/zinc/48/34/11/351483411.db2.gz GDPCSCXJFBPVMY-UHFFFAOYSA-N 0 3 175.235 1.757 50 0 ADAAHN c1ccc2c(c1)CCN1CCNC[C@H]21 39115342 351493184 /nfs/dbraw/zinc/49/31/84/351493184.db2.gz SCVCXWHEHAKJCG-GFCCVEGCSA-N 0 3 188.274 1.189 50 0 in-man ADAAHN c1ccc2c(c1)CCN1CCNC[C@@H]21 39115341 351493810 /nfs/dbraw/zinc/49/38/10/351493810.db2.gz SCVCXWHEHAKJCG-LBPRGKRZSA-N 0 3 188.274 1.189 50 0 in-man ADAAHN OC1CCN(C[C@H]2CCCCO2)CC1 40161712 351504862 /nfs/dbraw/zinc/50/48/62/351504862.db2.gz TVFSRVYYZUZIBO-LLVKDONJSA-N 0 3 199.294 1.012 50 0 ADAAHN OC1CCN(C[C@@H]2CCCCO2)CC1 40161711 351504866 /nfs/dbraw/zinc/50/48/66/351504866.db2.gz TVFSRVYYZUZIBO-NSHDSACASA-N 0 3 199.294 1.012 50 0 ADAAHN c1ccc(-c2nc3c([nH]2)CNCC3)cc1 40434627 351506973 /nfs/dbraw/zinc/50/69/73/351506973.db2.gz QTCSWUNYWAOZHC-UHFFFAOYSA-N 0 3 199.257 1.722 50 0 in-vitro ADAAHN C[C@@H]1CCCCN1C(=O)C(C)(C)N 40912414 351513278 /nfs/dbraw/zinc/51/32/78/351513278.db2.gz ZUUKZCVAZHNSOS-MRVPVSSYSA-N 0 3 184.283 1.125 50 0 ADAAHN CC(C)(N)C(=O)NCC1CCCC1 40920592 351513349 /nfs/dbraw/zinc/51/33/49/351513349.db2.gz MDHQVIPXKVGQEJ-UHFFFAOYSA-N 0 3 184.283 1.030 50 0 ADAAHN O[C@@H]1CCN[C@@H](c2ccccc2)C1 41199765 351517235 /nfs/dbraw/zinc/51/72/35/351517235.db2.gz PGLMKGJYYTZRJY-GHMZBOCLSA-N 0 3 177.247 1.472 50 0 in-vitro ADAAHN O[C@H]1CCN[C@H](c2ccccc2)C1 41199768 351517560 /nfs/dbraw/zinc/51/75/60/351517560.db2.gz PGLMKGJYYTZRJY-QWRGUYRKSA-N 0 3 177.247 1.472 50 0 in-vitro ADAAHN O[C@H]1CCN[C@@H](c2ccccc2)C1 41199771 351517688 /nfs/dbraw/zinc/51/76/88/351517688.db2.gz PGLMKGJYYTZRJY-WDEREUQCSA-N 0 3 177.247 1.472 50 0 in-vitro ADAAHN c1ccc(OCCOC2CNC2)cc1 42769733 351525020 /nfs/dbraw/zinc/52/50/20/351525020.db2.gz NWAPGELSMDJYAR-UHFFFAOYSA-N 0 3 193.246 1.054 50 0 ADAAHN CCOc1cccc(OC2CNC2)c1 42770070 351525347 /nfs/dbraw/zinc/52/53/47/351525347.db2.gz UMZSJTVTLZVCCJ-UHFFFAOYSA-N 0 3 193.246 1.436 50 0 in-vitro ADAAHN c1cc2c(cc1OC1CNC1)CCC2 42770025 351525497 /nfs/dbraw/zinc/52/54/97/351525497.db2.gz GTVNJUMCQWMCJW-UHFFFAOYSA-N 0 3 189.258 1.526 50 0 in-vitro ADAAHN CC(C)CCOC1CNC1 42769755 351525536 /nfs/dbraw/zinc/52/55/36/351525536.db2.gz AALWIFFNQKVWPA-UHFFFAOYSA-N 0 3 143.230 1.021 50 0 ADAAHN CCOc1ccccc1OC1CNC1 42769873 351525556 /nfs/dbraw/zinc/52/55/56/351525556.db2.gz ZWADUXSAJCDZOR-UHFFFAOYSA-N 0 3 193.246 1.436 50 0 ADAAHN c1csc(N2CCNCC2)c1 43461275 351527412 /nfs/dbraw/zinc/52/74/12/351527412.db2.gz ANGVDUJFWRWPCE-UHFFFAOYSA-N 0 3 168.265 1.158 50 0 ADAAHN C[C@@H]1Oc2c(F)cccc2[C@@H]1N 43633349 351532007 /nfs/dbraw/zinc/53/20/07/351532007.db2.gz MFQGCMOGPFGQFI-YLWLKBPMSA-N 0 3 167.183 1.606 50 0 in-vitro ADAAHN C[C@@H]1Oc2ccccc2[C@H]1N 43633471 351532116 /nfs/dbraw/zinc/53/21/16/351532116.db2.gz NGAXPFVLTBQIDM-RCOVLWMOSA-N 0 3 149.193 1.467 50 0 ADAAHN C[C@@H]1Oc2ccccc2[C@@H]1N 43633475 351532287 /nfs/dbraw/zinc/53/22/87/351532287.db2.gz NGAXPFVLTBQIDM-IMTBSYHQSA-N 0 3 149.193 1.467 50 0 ADAAHN C[C@@H]1Oc2c(F)cccc2[C@H]1N 43633346 351532596 /nfs/dbraw/zinc/53/25/96/351532596.db2.gz MFQGCMOGPFGQFI-XNCJUZBTSA-N 0 3 167.183 1.606 50 0 in-vitro ADAAHN OC[C@H]1CCN1Cc1ccccc1 44185024 351536445 /nfs/dbraw/zinc/53/64/45/351536445.db2.gz RPRDXAKZYYOKSG-LLVKDONJSA-N 0 3 177.247 1.253 50 0 in-vitro ADAAHN OC[C@@H]1CCN1Cc1ccccc1 44185028 351536507 /nfs/dbraw/zinc/53/65/07/351536507.db2.gz RPRDXAKZYYOKSG-NSHDSACASA-N 0 3 177.247 1.253 50 0 in-vitro ADAAHN CC[C@@H](C)Oc1cc(CN)ccn1 48263499 351546089 /nfs/dbraw/zinc/54/60/89/351546089.db2.gz GKQRPDYZKWKDRW-MRVPVSSYSA-N 0 3 180.251 1.718 50 0 in-vitro ADAAHN Cc1ccc(N2CC[C@H](N)C2=O)cc1 49647931 351548520 /nfs/dbraw/zinc/54/85/20/351548520.db2.gz DDDBJBMOAQKYFZ-JTQLQIEISA-N 0 3 190.246 1.059 50 0 in-vitro ADAAHN C[C@@H]1CNC[C@@H](c2ccsc2)O1 50339964 351553439 /nfs/dbraw/zinc/55/34/39/351553439.db2.gz WVKONACANKCVGD-APPZFPTMSA-N 0 3 183.276 1.798 50 0 ADAAHN C[C@@H]1CNC[C@H](c2ccsc2)O1 50339958 351553173 /nfs/dbraw/zinc/55/31/73/351553173.db2.gz WVKONACANKCVGD-VXNVDRBHSA-N 0 3 183.276 1.798 50 0 ADAAHN C[C@@H]1Cc2ccc(F)cc2CN1 52095247 351562641 /nfs/dbraw/zinc/56/26/41/351562641.db2.gz XSYJLSHTQMENQP-SSDOTTSWSA-N 0 3 165.211 1.860 50 0 ADAAHN O[C@@H]([C@H]1CCCCN1)C(F)(F)F 57219158 351578465 /nfs/dbraw/zinc/57/84/65/351578465.db2.gz BPFMROPVHHAXCC-RITPCOANSA-N 0 3 183.173 1.052 50 0 in-vitro ADAAHN O[C@@H]([C@@H]1CCCCN1)C(F)(F)F 57219157 351578665 /nfs/dbraw/zinc/57/86/65/351578665.db2.gz BPFMROPVHHAXCC-WDSKDSINSA-N 0 3 183.173 1.052 50 0 in-vitro ADAAHN O[C@H]([C@H]1CCCCN1)C(F)(F)F 57219161 351578756 /nfs/dbraw/zinc/57/87/56/351578756.db2.gz BPFMROPVHHAXCC-PHDIDXHHSA-N 0 3 183.173 1.052 50 0 in-vitro ADAAHN C[C@@H]1COC2(CCCC2)CN1 57935321 351579752 /nfs/dbraw/zinc/57/97/52/351579752.db2.gz WXJWYVXLSWTVJQ-MRVPVSSYSA-N 0 3 155.241 1.308 50 0 ADAAHN c1ccc(C[C@H]2NCCCO2)cc1 62152583 351586253 /nfs/dbraw/zinc/58/62/53/351586253.db2.gz NUABBZBIWFYJSF-NSHDSACASA-N 0 3 177.247 1.565 50 0 ADAAHN c1ccc2c(c1)CC[C@]21CNCCO1 62152420 351586359 /nfs/dbraw/zinc/58/63/59/351586359.db2.gz NUSTUPVYQBHZNZ-LBPRGKRZSA-N 0 3 189.258 1.448 50 0 in-vitro ADAAHN c1ccc2c(c1)CC[C@@]21CNCCO1 62152419 351586509 /nfs/dbraw/zinc/58/65/09/351586509.db2.gz NUSTUPVYQBHZNZ-GFCCVEGCSA-N 0 3 189.258 1.448 50 0 in-vitro ADAAHN C[C@@H]1CN(C)c2ccccc2CN1 62566790 351587994 /nfs/dbraw/zinc/58/79/94/351587994.db2.gz KIHICTSKWSTHEQ-SECBINFHSA-N 0 3 176.263 1.615 50 0 ADAAHN c1cc([C@@H]2CCCN2)no1 66323466 351592999 /nfs/dbraw/zinc/59/29/99/351592999.db2.gz KZNBAFGPZDBPKD-LURJTMIESA-N 0 3 138.170 1.099 50 0 in-vitro ADAAHN c1ccc2c(c1)CCC1(CNC1)O2 66346333 351593032 /nfs/dbraw/zinc/59/30/32/351593032.db2.gz DBNDUWSEPSKARV-UHFFFAOYSA-N 0 3 175.231 1.354 50 0 ADAAHN c1cc([C@H]2CCCN2)no1 66323467 351593040 /nfs/dbraw/zinc/59/30/40/351593040.db2.gz KZNBAFGPZDBPKD-ZCFIWIBFSA-N 0 3 138.170 1.099 50 0 in-vitro ADAAHN c1ccc2c(c1)CNC[C@@H]2n1cccn1 68575688 351594313 /nfs/dbraw/zinc/59/43/13/351594313.db2.gz PBSOISQSZIYBJI-LBPRGKRZSA-N 0 3 199.257 1.576 50 0 in-vitro ADAAHN c1ccc2c(c1)CNC[C@H]2n1cccn1 68575691 351594502 /nfs/dbraw/zinc/59/45/02/351594502.db2.gz PBSOISQSZIYBJI-GFCCVEGCSA-N 0 3 199.257 1.576 50 0 in-vitro ADAAHN c1n[nH]cc1[C@@H]1CCCCN1 68591256 351595425 /nfs/dbraw/zinc/59/54/25/351595425.db2.gz QNOKDKCXNOEKGL-QMMMGPOBSA-N 0 3 151.213 1.224 50 0 in-vitro ADAAHN c1n[nH]cc1[C@H]1CCCCN1 68591261 351595536 /nfs/dbraw/zinc/59/55/36/351595536.db2.gz QNOKDKCXNOEKGL-MRVPVSSYSA-N 0 3 151.213 1.224 50 0 in-vitro ADAAHN CC(C)CNC(=O)[C@H](C)N1CCCC1 69452651 351597377 /nfs/dbraw/zinc/59/73/77/351597377.db2.gz TWZRUMSDCYDYEN-JTQLQIEISA-N 0 3 198.310 1.243 50 0 ADAAHN CC(C)CNC(=O)[C@@H](C)N1CCCC1 69452650 351597475 /nfs/dbraw/zinc/59/74/75/351597475.db2.gz TWZRUMSDCYDYEN-SNVBAGLBSA-N 0 3 198.310 1.243 50 0 ADAAHN CC(C)n1cc(C(C)(C)N)nn1 69680449 351598361 /nfs/dbraw/zinc/59/83/61/351598361.db2.gz FYPXPUVQGHCUMR-UHFFFAOYSA-N 0 3 168.244 1.053 50 0 ADAAHN O[C@H]1CN[C@@H](c2cc(F)ccc2F)C1 69970374 351600482 /nfs/dbraw/zinc/60/04/82/351600482.db2.gz NMLNIXYQBXUCPH-GMSGAONNSA-N 0 3 199.200 1.360 50 0 in-vitro ADAAHN O[C@H]1CN[C@H](c2cc(F)ccc2F)C1 69970372 351600751 /nfs/dbraw/zinc/60/07/51/351600751.db2.gz NMLNIXYQBXUCPH-XCBNKYQSSA-N 0 3 199.200 1.360 50 0 in-vitro ADAAHN O[C@@H]1CN[C@H](c2cc(F)ccc2F)C1 69970367 351600779 /nfs/dbraw/zinc/60/07/79/351600779.db2.gz NMLNIXYQBXUCPH-XVKPBYJWSA-N 0 3 199.200 1.360 50 0 in-vitro ADAAHN O[C@@H]1CN[C@@H](c2cc(F)ccc2F)C1 69970370 351600919 /nfs/dbraw/zinc/60/09/19/351600919.db2.gz NMLNIXYQBXUCPH-OIBJUYFYSA-N 0 3 199.200 1.360 50 0 in-vitro ADAAHN CCSc1ccc([C@@H](N)CO)cc1 72197833 351614933 /nfs/dbraw/zinc/61/49/33/351614933.db2.gz LLUBRYRBSJQHRX-JTQLQIEISA-N 0 3 197.303 1.791 50 0 ADAAHN c1ccc(CN[C@H]2CCOC2)cc1 70962493 351608076 /nfs/dbraw/zinc/60/80/76/351608076.db2.gz FBMSAAPBKKNIEI-NSHDSACASA-N 0 3 177.247 1.565 50 0 in-vitro ADAAHN c1ccn2ncc(CNC3CC3)c2c1 70944206 351608349 /nfs/dbraw/zinc/60/83/49/351608349.db2.gz LRGYZGONMMVSLT-UHFFFAOYSA-N 0 3 187.246 1.586 50 0 ADAAHN c1ccc(CN[C@H]2CCCOC2)cc1 71011716 351609920 /nfs/dbraw/zinc/60/99/20/351609920.db2.gz SNBNDUUGRRSANI-LBPRGKRZSA-N 0 3 191.274 1.955 50 0 ADAAHN CC(C)CNC(=O)C1CCN(C)CC1 71375851 351610543 /nfs/dbraw/zinc/61/05/43/351610543.db2.gz XNMOJODIMPWITH-UHFFFAOYSA-N 0 3 198.310 1.100 50 0 ADAAHN c1coc([C@@H]2CCCN2)n1 71477732 351610945 /nfs/dbraw/zinc/61/09/45/351610945.db2.gz RPWXYSWZGLZUQA-LURJTMIESA-N 0 3 138.170 1.099 50 0 ADAAHN c1coc([C@H]2CCCN2)n1 71477735 351611036 /nfs/dbraw/zinc/61/10/36/351611036.db2.gz RPWXYSWZGLZUQA-ZCFIWIBFSA-N 0 3 138.170 1.099 50 0 ADAAHN Oc1ccc2c(c1)C1(CC1)CNC2 71491397 351612039 /nfs/dbraw/zinc/61/20/39/351612039.db2.gz CTZYPYOYEBBGPO-UHFFFAOYSA-N 0 3 175.231 1.527 50 0 in-vitro ADAAHN CCOc1ccc(F)c(CN)c1F 71867318 351613987 /nfs/dbraw/zinc/61/39/87/351613987.db2.gz GIDMHGPRTGIRRF-UHFFFAOYSA-N 0 3 187.189 1.822 50 0 ADAAHN CCOc1cc(F)c(CN)c(F)c1 71867330 351614645 /nfs/dbraw/zinc/61/46/45/351614645.db2.gz LXXPUAONYYRXSV-UHFFFAOYSA-N 0 3 187.189 1.822 50 0 ADAAHN Cn1ccc(-c2nc(CN)cs2)n1 74246297 351620410 /nfs/dbraw/zinc/62/04/10/351620410.db2.gz GBEZFKOETMVASQ-UHFFFAOYSA-N 0 3 194.263 1.002 50 0 ADAAHN C[C@@H](O)c1ccc2c(c1)CNCCO2 74941305 351622992 /nfs/dbraw/zinc/62/29/92/351622992.db2.gz INWAXVIEHILFAD-MRVPVSSYSA-N 0 3 193.246 1.222 50 0 ADAAHN C[C@@H]1CNC[C@@]2(CCOC(C)(C)C2)O1 83472033 351645689 /nfs/dbraw/zinc/64/56/89/351645689.db2.gz IVGBCYBVACEZRK-KOLCDFICSA-N 0 3 199.294 1.323 50 0 in-vitro ADAAHN C[C@@H]1CN(CC2(O)CCC2)C[C@@H](C)O1 79096549 351630239 /nfs/dbraw/zinc/63/02/39/351630239.db2.gz PVSLVVNIAKTOEA-NXEZZACHSA-N 0 3 199.294 1.011 50 0 ADAAHN c1ccc(-c2ncn3c2CNCC3)cc1 82383758 351635811 /nfs/dbraw/zinc/63/58/11/351635811.db2.gz SFSGYMDBYMURHW-UHFFFAOYSA-N 0 3 199.257 1.653 50 0 ADAAHN C[C@@H]1CC(=O)C[C@@H](C2CC2)N1 82407298 351636724 /nfs/dbraw/zinc/63/67/24/351636724.db2.gz URHLGVNKVAEGGV-MUWHJKNJSA-N 0 3 153.225 1.106 50 0 ADAAHN C[C@@H]1CC(=O)C[C@H](C2CC2)N1 82407296 351636959 /nfs/dbraw/zinc/63/69/59/351636959.db2.gz URHLGVNKVAEGGV-HZGVNTEJSA-N 0 3 153.225 1.106 50 0 ADAAHN c1cc2c(c3c1CNC3)OCO2 82404679 351637072 /nfs/dbraw/zinc/63/70/72/351637072.db2.gz ODNLWWULZSLNAO-UHFFFAOYSA-N 0 3 163.176 1.019 50 0 ADAAHN c1ccc(-c2ncc3n2CCNC3)cc1 82531250 351639011 /nfs/dbraw/zinc/63/90/11/351639011.db2.gz RVSCQUAKUPOYLU-UHFFFAOYSA-N 0 3 199.257 1.653 50 0 ADAAHN C[C@@H]1NCCO[C@@H]1c1cccc(F)c1 82898815 351643175 /nfs/dbraw/zinc/64/31/75/351643175.db2.gz VHYVKJAQSJCYCK-KWQFWETISA-N 0 3 195.237 1.875 50 0 in-vitro ADAAHN C[C@@H]1CNCc2ccccc2O1 83255619 351644438 /nfs/dbraw/zinc/64/44/38/351644438.db2.gz SMTCLMJGCOKJJI-MRVPVSSYSA-N 0 3 163.220 1.557 50 0 in-vitro ADAAHN c1ccc2c(c1)CNCC21CC1 83255411 351644644 /nfs/dbraw/zinc/64/46/44/351644644.db2.gz XGVQNSPZJDXCET-UHFFFAOYSA-N 0 3 159.232 1.821 50 0 in-vitro ADAAHN CC[C@@H](C)N[C@H](CN)c1ccco1 83760947 351647682 /nfs/dbraw/zinc/64/76/82/351647682.db2.gz PPVANSNFHRGNHM-RKDXNWHRSA-N 0 3 182.267 1.668 50 0 in-vitro ADAAHN CC[C@@H](C)N[C@@H](CN)c1ccco1 83760942 351647713 /nfs/dbraw/zinc/64/77/13/351647713.db2.gz PPVANSNFHRGNHM-BDAKNGLRSA-N 0 3 182.267 1.668 50 0 in-vitro ADAAHN c1cc2n(c1)CCNC21CCOCC1 84352969 351650929 /nfs/dbraw/zinc/65/09/29/351650929.db2.gz GNDDFYJHDNZALG-UHFFFAOYSA-N 0 3 192.262 1.097 50 0 in-vitro ADAAHN C[C@@H]1Oc2cc(F)ccc2[C@H]1N 87016184 351659092 /nfs/dbraw/zinc/65/90/92/351659092.db2.gz BQUBNPVVUSEMTI-CDUCUWFYSA-N 0 3 167.183 1.606 50 0 in-vitro ADAAHN C[C@@H]1Oc2cc(F)ccc2[C@@H]1N 87016188 351659142 /nfs/dbraw/zinc/65/91/42/351659142.db2.gz BQUBNPVVUSEMTI-SSDLBLMSSA-N 0 3 167.183 1.606 50 0 in-vitro ADAAHN CC(C)C1=NC(C(F)(F)F)OC1=O 95347782 351669641 /nfs/dbraw/zinc/66/96/41/351669641.db2.gz TWLWBYBADKQLEE-ZCFIWIBFSA-N 0 3 195.140 1.529 50 0 in-vitro ADAAHN CC(C)C1=NC(C(F)(F)F)OC1=O 95347781 351670282 /nfs/dbraw/zinc/67/02/82/351670282.db2.gz TWLWBYBADKQLEE-LURJTMIESA-N 0 3 195.140 1.529 50 0 in-vitro ADAAHN CC(C)CCC(=O)CCN(C)C 95496255 351670307 /nfs/dbraw/zinc/67/03/07/351670307.db2.gz PZBJXYOGYUXIQV-UHFFFAOYSA-N 0 3 171.284 1.943 50 0 in-vitro ADAAHN C[C@@H]1COc2ccccc2CN1 95348096 351670482 /nfs/dbraw/zinc/67/04/82/351670482.db2.gz BJWDNTHNWRNSAZ-MRVPVSSYSA-N 0 3 163.220 1.557 50 0 in-vitro ADAAHN CCOc1cc(Cl)ncc1CN 95704989 351671735 /nfs/dbraw/zinc/67/17/35/351671735.db2.gz KPSNYPAENWFILT-UHFFFAOYSA-N 0 3 186.642 1.592 50 0 ADAAHN O[C@H]1CCN2Cc3ccccc3N=C12 100051847 351688376 /nfs/dbraw/zinc/68/83/76/351688376.db2.gz YIICVSCAKJMMDJ-JTQLQIEISA-N 0 3 188.230 1.297 50 0 biogenic,in-vitro ADAAHN N[C@H](CF)c1cccc(F)c1 107118478 351717395 /nfs/dbraw/zinc/71/73/95/351717395.db2.gz HMFRESVNQXINDY-MRVPVSSYSA-N 0 3 157.163 1.795 50 0 ADAAHN N[C@@H](CF)c1cccc(F)c1 107118481 351717411 /nfs/dbraw/zinc/71/74/11/351717411.db2.gz HMFRESVNQXINDY-QMMMGPOBSA-N 0 3 157.163 1.795 50 0 ADAAHN Cc1cccc2c1CNCCO2 107120232 351717426 /nfs/dbraw/zinc/71/74/26/351717426.db2.gz VLBUBFJVZRQFSA-UHFFFAOYSA-N 0 3 163.220 1.477 50 0 ADAAHN COc1cccc([C@H](N)CF)c1 107121951 351718240 /nfs/dbraw/zinc/71/82/40/351718240.db2.gz ZFPZCGDSODIWIJ-SECBINFHSA-N 0 3 169.199 1.665 50 0 ADAAHN c1cc([C@H]2CCCCN2)on1 107218826 351719125 /nfs/dbraw/zinc/71/91/25/351719125.db2.gz RFUPYFLCTYOWQZ-SSDOTTSWSA-N 0 3 152.197 1.489 50 0 in-vitro ADAAHN CC1Oc2cc(F)ccc2C1=O 107402708 351719733 /nfs/dbraw/zinc/71/97/33/351719733.db2.gz ZSWIRWKJMXNOBW-YFKPBYRVSA-N 0 3 166.151 1.789 50 0 in-vitro ADAAHN Cc1nc2n(c1C)CCCN2 107832323 351719977 /nfs/dbraw/zinc/71/99/77/351719977.db2.gz RSBNWVGONVBNSK-UHFFFAOYSA-N 0 3 151.213 1.316 50 0 ADAAHN N[C@H]1CCc2ccccc2-n2ccnc21 117684227 351725584 /nfs/dbraw/zinc/72/55/84/351725584.db2.gz UMFYXYABQLRNNV-JTQLQIEISA-N 0 3 199.257 1.818 50 0 in-vitro ADAAHN CC1C(=O)Nc2ncnc(Cl)c21 117922616 351725793 /nfs/dbraw/zinc/72/57/93/351725793.db2.gz FRTZJZDPQWFPAL-VKHMYHEASA-N 0 3 183.598 1.186 50 0 in-vitro ADAAHN O=C(Nc1ccccc1F)[C@H]1CCN1 143407647 351746542 /nfs/dbraw/zinc/74/65/42/351746542.db2.gz FUMVLSYVKCPVMC-SECBINFHSA-N 0 3 194.209 1.126 50 0 ADAAHN Cc1ccc([C@H]2OC(=N)N[C@H]2C)cc1 197221736 351778158 /nfs/dbraw/zinc/77/81/58/351778158.db2.gz NPILLHMQNMXXTL-WPRPVWTQSA-N 0 3 190.246 1.770 50 0 in-vitro ADAAHN Cc1ccc([C@H]2OC(=N)N[C@@H]2C)cc1 197221758 351778192 /nfs/dbraw/zinc/77/81/92/351778192.db2.gz NPILLHMQNMXXTL-SCZZXKLOSA-N 0 3 190.246 1.770 50 0 in-vitro ADAAHN Cc1ccc([C@@H]2OC(=N)N[C@@H]2C)cc1 197221768 351778205 /nfs/dbraw/zinc/77/82/05/351778205.db2.gz NPILLHMQNMXXTL-PSASIEDQSA-N 0 3 190.246 1.770 50 0 in-vitro ADAAHN Cc1ccc([C@@H]2OC(=N)N[C@H]2C)cc1 197221748 351778219 /nfs/dbraw/zinc/77/82/19/351778219.db2.gz NPILLHMQNMXXTL-WCBMZHEXSA-N 0 3 190.246 1.770 50 0 in-vitro ADAAHN O[C@@]12C[C@@H]1CN(Cc1ccccc1)C2 216333799 351787790 /nfs/dbraw/zinc/78/77/90/351787790.db2.gz WAYNFUALTYDWRJ-VXGBXAGGSA-N 0 3 189.258 1.253 50 0 ADAAHN c1cc2n(c1)CCNC21CCC1 225792714 351799673 /nfs/dbraw/zinc/79/96/73/351799673.db2.gz LPDKRUARQIWXHH-UHFFFAOYSA-N 0 3 162.236 1.471 50 0 in-vitro ADAAHN CCN[C@H]1COCc2ccccc21 225973565 351800516 /nfs/dbraw/zinc/80/05/16/351800516.db2.gz MQHVAFROPKOTHM-NSHDSACASA-N 0 3 177.247 1.867 50 0 ADAAHN CCN[C@@H]1COCc2ccccc21 225973549 351800756 /nfs/dbraw/zinc/80/07/56/351800756.db2.gz MQHVAFROPKOTHM-LLVKDONJSA-N 0 3 177.247 1.867 50 0 ADAAHN C[C@H]1CNCCN1c1ccncc1F 238472562 351822058 /nfs/dbraw/zinc/82/20/58/351822058.db2.gz JCAZIUYBQKNTQK-QMMMGPOBSA-N 0 3 195.241 1.019 50 0 ADAAHN NCc1c(F)ccc2[nH]cnc12 238606970 351822731 /nfs/dbraw/zinc/82/27/31/351822731.db2.gz XQHFJVABZMPAPQ-UHFFFAOYSA-N 0 3 165.171 1.161 50 0 ADAAHN CC(C)(N)c1cc(C(F)(F)F)on1 238853222 351824999 /nfs/dbraw/zinc/82/49/99/351824999.db2.gz IRSKYGXXIMIDOP-UHFFFAOYSA-N 0 3 194.156 1.887 50 0 in-vitro ADAAHN C[C@@H]1CN[C@H]2CCCC[C@H]2O1 238854506 351825756 /nfs/dbraw/zinc/82/57/56/351825756.db2.gz OBXYMHAJTBIDRM-HRDYMLBCSA-N 0 3 155.241 1.306 50 0 in-vitro ADAAHN C[C@@H]1CN[C@@H]2CCCC[C@H]2O1 238854507 351825891 /nfs/dbraw/zinc/82/58/91/351825891.db2.gz OBXYMHAJTBIDRM-IWSPIJDZSA-N 0 3 155.241 1.306 50 0 in-vitro ADAAHN CC(C)(N)c1cc(C(F)F)on1 253425398 351845488 /nfs/dbraw/zinc/84/54/88/351845488.db2.gz CWLYKOPSGIKXKD-UHFFFAOYSA-N 0 3 176.166 1.806 50 0 ADAAHN CCC(F)(F)C(C)(C)N 259039131 351869098 /nfs/dbraw/zinc/86/90/98/351869098.db2.gz FLMPKRGRBSIHRL-UHFFFAOYSA-N 0 3 137.173 1.769 50 0 ADAAHN N[C@H](c1ccncc1)C1(CO)CCC1 259585528 351876672 /nfs/dbraw/zinc/87/66/72/351876672.db2.gz WHUXJAGHBHOAPU-SNVBAGLBSA-N 0 3 192.262 1.244 50 0 ADAAHN N[C@@H](c1ccncc1)C1(CO)CCC1 259585526 351876898 /nfs/dbraw/zinc/87/68/98/351876898.db2.gz WHUXJAGHBHOAPU-JTQLQIEISA-N 0 3 192.262 1.244 50 0 ADAAHN C[C@@]1(F)CCNC[C@@H]1F 261507846 351891990 /nfs/dbraw/zinc/89/19/90/351891990.db2.gz MVLFOADGNMQTJM-NTSWFWBYSA-N 0 3 135.157 1.046 50 0 ADAAHN C[C@@]1(F)CCNC[C@H]1F 261507847 351892042 /nfs/dbraw/zinc/89/20/42/351892042.db2.gz MVLFOADGNMQTJM-PHDIDXHHSA-N 0 3 135.157 1.046 50 0 ADAAHN C[C@]1(F)CCNC[C@@H]1F 261507849 351892081 /nfs/dbraw/zinc/89/20/81/351892081.db2.gz MVLFOADGNMQTJM-WDSKDSINSA-N 0 3 135.157 1.046 50 0 ADAAHN C[C@]1(F)CCNC[C@H]1F 261507848 351892116 /nfs/dbraw/zinc/89/21/16/351892116.db2.gz MVLFOADGNMQTJM-RITPCOANSA-N 0 3 135.157 1.046 50 0 ADAAHN C[C@@H]1OCC[C@@H]1NC1CC(F)(F)C1 307103017 351986963 /nfs/dbraw/zinc/98/69/63/351986963.db2.gz ALCCKHPTRYQYOO-XPUUQOCRSA-N 0 3 191.221 1.551 50 0 ADAAHN C[C@@H]1OCC[C@H]1NC1CC(F)(F)C1 307103010 351986975 /nfs/dbraw/zinc/98/69/75/351986975.db2.gz ALCCKHPTRYQYOO-POYBYMJQSA-N 0 3 191.221 1.551 50 0 ADAAHN CCN(CC)C(=O)n1ccc(=N)cc1 379714667 352153301 /nfs/dbraw/zinc/15/33/01/352153301.db2.gz UBFORGANDGMYPX-UHFFFAOYSA-N 0 3 193.250 1.277 50 0 ADAAHN Cn1ncc2c1CC(C)(C)CNC2 536948710 352188917 /nfs/dbraw/zinc/18/89/17/352188917.db2.gz GJSDCRGCOQJFRV-UHFFFAOYSA-N 0 3 179.267 1.092 50 0 in-vitro ADAAHN CC1(C)CNCc2c[nH]nc2C1 536948777 352189701 /nfs/dbraw/zinc/18/97/01/352189701.db2.gz WTRISRPFOHFYNZ-UHFFFAOYSA-N 0 3 165.240 1.082 50 0 ADAAHN FC1(F)CCC2(CC1)CNCCO2 575466425 352266924 /nfs/dbraw/zinc/26/69/24/352266924.db2.gz ZHELATJEMNCGSJ-UHFFFAOYSA-N 0 3 191.221 1.554 50 0 ADAAHN CNCc1ccnc(F)c1F 575492095 352365704 /nfs/dbraw/zinc/36/57/04/352365704.db2.gz UPUBCRGKNANROL-UHFFFAOYSA-N 0 3 158.151 1.079 50 0 ADAAHN F[C@H]1CNCC[C@H]1N1CCCCC1 575499013 352398343 /nfs/dbraw/zinc/39/83/43/352398343.db2.gz PPNYOPTVJSKOPB-VHSXEESVSA-N 0 3 186.274 1.172 50 0 ADAAHN CN(C)C(=O)C[C@H](N)c1ccccc1 19429073 371626889 /nfs/dbraw/zinc/62/68/89/371626889.db2.gz DMNMWGMDLPLQAL-JTQLQIEISA-N 0 3 192.262 1.165 50 0 in-vitro ADAAHN CN(C)C(=O)C[C@@H](N)c1ccccc1 19429071 371627238 /nfs/dbraw/zinc/62/72/38/371627238.db2.gz DMNMWGMDLPLQAL-SNVBAGLBSA-N 0 3 192.262 1.165 50 0 in-vitro ADAAHN CC(C)(N)C(=O)NCc1ccccc1 19672370 371628244 /nfs/dbraw/zinc/62/82/44/371628244.db2.gz KZPBFTRHNWLQID-UHFFFAOYSA-N 0 3 192.262 1.040 50 0 ADAAHN CC(C)(N)C(=O)Nc1ccccc1 19672517 371628381 /nfs/dbraw/zinc/62/83/81/371628381.db2.gz JAYWADDVMGWPRQ-UHFFFAOYSA-N 0 3 178.235 1.362 50 0 ADAAHN CC(C)(N)c1ccccn1 19682460 371628895 /nfs/dbraw/zinc/62/88/95/371628895.db2.gz DQSQBZXDMHDHEO-UHFFFAOYSA-N 0 3 136.198 1.275 50 0 in-vitro ADAAHN CC(C)(N)C(=O)Nc1cccc(F)c1 19672647 371629140 /nfs/dbraw/zinc/62/91/40/371629140.db2.gz AMBHFRUOFVAXNL-UHFFFAOYSA-N 0 3 196.225 1.502 50 0 ADAAHN O[C@H](CN1CCCC1)C(F)(F)F 32228568 371630604 /nfs/dbraw/zinc/63/06/04/371630604.db2.gz NFDYPZXRSNWUHC-ZCFIWIBFSA-N 0 3 183.173 1.005 50 0 in-vitro ADAAHN CCOc1cc(C)ccc1CN 51580347 371635626 /nfs/dbraw/zinc/63/56/26/371635626.db2.gz RASYGGHGWXNHPJ-UHFFFAOYSA-N 0 3 165.236 1.852 50 0 in-vitro ADAAHN CCO[C@@H]1CNCc2ccccc21 75567951 371649132 /nfs/dbraw/zinc/64/91/32/371649132.db2.gz BNDGOYZBUUBHRU-LLVKDONJSA-N 0 3 177.247 1.867 50 0 ADAAHN CCO[C@H]1CNCc2ccccc21 75567953 371649244 /nfs/dbraw/zinc/64/92/44/371649244.db2.gz BNDGOYZBUUBHRU-NSHDSACASA-N 0 3 177.247 1.867 50 0 ADAAHN C[C@@H]1CN(C)CCC1(F)F 85650639 371651473 /nfs/dbraw/zinc/65/14/73/371651473.db2.gz TXGUJJOFIVGZFB-ZCFIWIBFSA-N 0 3 149.184 1.593 50 0 ADAAHN O=Cc1ccc2c(c1)CCNC2 91305300 371655456 /nfs/dbraw/zinc/65/54/56/371655456.db2.gz HBOKIZMBDPGEPF-UHFFFAOYSA-N 0 3 161.204 1.145 50 0 ADAAHN CC(C)(C)C(=O)C(C)(C)N 147278121 371665586 /nfs/dbraw/zinc/66/55/86/371665586.db2.gz PZFXWDCLAAQELN-UHFFFAOYSA-N 0 3 143.230 1.339 50 0 ADAAHN N[C@@H]1c2ccccc2CC[C@@H]1F 238661491 371730779 /nfs/dbraw/zinc/73/07/79/371730779.db2.gz BNAFJGMKSYBXFL-VHSXEESVSA-N 0 3 165.211 1.971 50 0 ADAAHN CC(C)c1nccc(CN)n1 20445508 375291823 /nfs/dbraw/zinc/29/18/23/375291823.db2.gz LLGMSGDBTHZSLB-UHFFFAOYSA-N 0 3 151.213 1.059 50 0 ADAAHN OCCN1CCC[C@@H](C(F)(F)F)C1 83890151 375384511 /nfs/dbraw/zinc/38/45/11/375384511.db2.gz FFOIUAXLLWVOGV-SSDOTTSWSA-N 0 3 197.200 1.253 50 0 ADAAHN OCCN1CCC[C@H](C(F)(F)F)C1 83890150 375384636 /nfs/dbraw/zinc/38/46/36/375384636.db2.gz FFOIUAXLLWVOGV-ZETCQYMHSA-N 0 3 197.200 1.253 50 0 ADAAHN c1coc([C@H]2NCC23CCOCC3)c1 407985647 375537788 /nfs/dbraw/zinc/53/77/88/375537788.db2.gz CZEYNSLLOVVOOX-SNVBAGLBSA-N 0 3 193.246 1.721 50 0 ADAAHN c1coc([C@@H]2NCC23CCOCC3)c1 407985645 375538029 /nfs/dbraw/zinc/53/80/29/375538029.db2.gz CZEYNSLLOVVOOX-JTQLQIEISA-N 0 3 193.246 1.721 50 0 ADAAHN C[C@@H]1CNC[C@](C)(C(F)F)O1 521399157 375538870 /nfs/dbraw/zinc/53/88/70/375538870.db2.gz FMBDLFMQDZFLHC-IYSWYEEDSA-N 0 3 165.183 1.019 50 0 ADAAHN C[C@H]1CNC[C@](C)(C(F)F)O1 521399155 375538951 /nfs/dbraw/zinc/53/89/51/375538951.db2.gz FMBDLFMQDZFLHC-CAHLUQPWSA-N 0 3 165.183 1.019 50 0 ADAAHN C[C@@H]1CNC[C@H](CC(F)(F)F)O1 521398704 375539417 /nfs/dbraw/zinc/53/94/17/375539417.db2.gz LKNGDDDLOGXMQE-RITPCOANSA-N 0 3 183.173 1.316 50 0 ADAAHN C[C@H]1CNC[C@@](C)(C(F)F)O1 521399156 375539433 /nfs/dbraw/zinc/53/94/33/375539433.db2.gz FMBDLFMQDZFLHC-FSPLSTOPSA-N 0 3 165.183 1.019 50 0 ADAAHN C[C@@H]1CNC[C@@](C)(C(F)F)O1 521399158 375539540 /nfs/dbraw/zinc/53/95/40/375539540.db2.gz FMBDLFMQDZFLHC-VDTYLAMSSA-N 0 3 165.183 1.019 50 0 ADAAHN NCc1cccc(OC(F)F)n1 521399848 375541464 /nfs/dbraw/zinc/54/14/64/375541464.db2.gz SXHYTHGSAWHLLS-UHFFFAOYSA-N 0 3 174.150 1.142 50 0 in-vitro ADAAHN CCCN(CC(=O)NCC)CC1CC1 48374191 409368466 /nfs/dbraw/zinc/36/84/66/409368466.db2.gz CXWCANAYHLRVAP-UHFFFAOYSA-N 0 3 198.310 1.245 50 0 ADAAHN C[C@@H]1CNC[C@@H](CC(F)(F)F)O1 521398703 410047338 /nfs/dbraw/zinc/04/73/38/410047338.db2.gz LKNGDDDLOGXMQE-PHDIDXHHSA-N 0 3 183.173 1.316 50 0 ADAAHN C[C@H]1CNC[C@@H](CC(F)(F)F)O1 521398702 410047596 /nfs/dbraw/zinc/04/75/96/410047596.db2.gz LKNGDDDLOGXMQE-NTSWFWBYSA-N 0 3 183.173 1.316 50 0 ADAAHN COc1cccc2c1OC(C)C2=O 105285065 573247628 /nfs/dbraw/zinc/24/76/28/573247628.db2.gz KKAQANLUERRIRW-ZCFIWIBFSA-N 0 3 178.187 1.659 50 0 ADAAHN NC1(C(=O)C2CC2)CCCC1 74343084 573328526 /nfs/dbraw/zinc/32/85/26/573328526.db2.gz OLQNQZHUBAYMBG-UHFFFAOYSA-N 0 3 153.225 1.237 50 0 ADAAHN C[C@@H](N)c1cnc2n1CCCC2 107160955 573388983 /nfs/dbraw/zinc/38/89/83/573388983.db2.gz WWXMOZKAIUCAJK-SSDOTTSWSA-N 0 3 165.240 1.239 50 0 ADAAHN COc1cccc(C)c1CN 107493833 573632570 /nfs/dbraw/zinc/63/25/70/573632570.db2.gz BHFDOJTUMKKPAN-UHFFFAOYSA-N 0 3 151.209 1.462 50 0 ADAAHN CC1Oc2c(ccc(F)c2F)C1=O 108810625 573807601 /nfs/dbraw/zinc/80/76/01/573807601.db2.gz PNTXTKMZVCYBLL-BYPYZUCNSA-N 0 3 184.141 1.928 50 0 ADAAHN CC(=O)N1CC[C@@H](N)c2ccccc21 70652607 519613950 /nfs/dbraw/zinc/61/39/50/519613950.db2.gz UBTOHKCMZLCVOK-SNVBAGLBSA-N 0 3 190.246 1.443 50 0 in-vitro ADAAHN CC(=O)N1CC[C@H](N)c2ccccc21 70652606 519626472 /nfs/dbraw/zinc/62/64/72/519626472.db2.gz UBTOHKCMZLCVOK-JTQLQIEISA-N 0 3 190.246 1.443 50 0 in-vitro ADAAHN CN1CCCc2cccc(CN)c21 82869221 523864784 /nfs/dbraw/zinc/86/47/84/523864784.db2.gz GCFSBFVNGHBIQX-UHFFFAOYSA-N 0 3 176.263 1.528 50 0 ADAAHN CCc1nc2c(s1)CNCC2 49455983 630240338 /nfs/dbraw/zinc/24/03/38/630240338.db2.gz NGVYCZJXHKDYGL-UHFFFAOYSA-N 0 3 168.265 1.351 50 0 ADAAHN NCc1conc1C(F)(F)F 82403240 631157628 /nfs/dbraw/zinc/15/76/28/631157628.db2.gz NVOGDGXLTUISBZ-UHFFFAOYSA-N 0 3 166.102 1.152 50 0 ADAAHN CCc1cc(CN(CC)CC)n[nH]1 5686742 1224162774 /nfs/dbraw/zinc/16/27/74/1224162774.db2.gz WALKAYMHDQCIKO-UHFFFAOYSA-N 0 3 181.283 1.814 50 0 ADAAHN C[C@@H](N)c1ccn(-c2ccccc2)n1 158860721 1224191031 /nfs/dbraw/zinc/19/10/31/1224191031.db2.gz COWDAISMBRJFEK-SECBINFHSA-N 0 3 187.246 1.892 50 0 ADAAHN C[C@H](N)c1ccn(-c2ccccc2)n1 158860573 1224191098 /nfs/dbraw/zinc/19/10/98/1224191098.db2.gz COWDAISMBRJFEK-VIFPVBQESA-N 0 3 187.246 1.892 50 0 ADAAHN CC(F)(F)C1(N)CCOCC1 213870249 1224215936 /nfs/dbraw/zinc/21/59/36/1224215936.db2.gz BSUNWDBVTSYDIK-UHFFFAOYSA-N 0 3 165.183 1.150 50 0 ADAAHN Cc1ccc([C@@H](N)CF)cc1 107117568 525766596 /nfs/dbraw/zinc/76/65/96/525766596.db2.gz NEEXTJBVIRVOKK-VIFPVBQESA-N 0 3 153.200 1.964 50 0 ADAAHN COc1cccc(C2(N)CC2)c1F 84931326 525850334 /nfs/dbraw/zinc/85/03/34/525850334.db2.gz RCXFDXLBMBRCDA-UHFFFAOYSA-N 0 3 181.210 1.782 50 0 ADAAHN Cc1ccc([C@H](N)CF)cc1 107117565 525961248 /nfs/dbraw/zinc/96/12/48/525961248.db2.gz NEEXTJBVIRVOKK-SECBINFHSA-N 0 3 153.200 1.964 50 0 ADAAHN Clc1cc(N2CCNCC2)ccn1 64033612 526929881 /nfs/dbraw/zinc/92/98/81/526929881.db2.gz CVBPSGWUINXSQC-UHFFFAOYSA-N 0 3 197.669 1.145 50 0 in-vitro ADAAHN NCc1cccnc1N1CCCCC1 95348735 527260568 /nfs/dbraw/zinc/26/05/68/527260568.db2.gz KXXQYKLDAVDLNN-UHFFFAOYSA-N 0 3 191.278 1.531 50 0 ADAAHN N[C@@H]1CCCN(c2ccccc2)C1=O 68591711 527348107 /nfs/dbraw/zinc/34/81/07/527348107.db2.gz XYZGJLDFMCEELX-SNVBAGLBSA-N 0 3 190.246 1.141 50 0 ADAAHN 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