smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1nccc(CNC2CC2)c1F 675070453 537785169 /nfs/dbraw/zinc/78/51/69/537785169.db2.gz ZCSBKGVIYYZAJL-UHFFFAOYSA-N 0 1 184.189 1.612 50 0 ADAAMN CCC[C@@H](C)[N@@H+](C)CCC(=O)[O-] 37409459 537814016 /nfs/dbraw/zinc/81/40/16/537814016.db2.gz BAZTYRQOCDLIHI-MRVPVSSYSA-N 0 1 173.256 1.582 50 0 in-vitro ADAAMN CC(C)NCc1c(F)cncc1F 685945918 537815668 /nfs/dbraw/zinc/81/56/68/537815668.db2.gz GDOLUSWLLWEOQU-UHFFFAOYSA-N 0 1 186.205 1.858 50 0 ADAAMN CCNCc1c(F)cncc1F 685946324 537816937 /nfs/dbraw/zinc/81/69/37/537816937.db2.gz PEVIOTONBVVTNI-UHFFFAOYSA-N 0 1 172.178 1.469 50 0 ADAAMN CCC[C@H](C)[N@@H+](C)CCC(=O)[O-] 37409460 537817408 /nfs/dbraw/zinc/81/74/08/537817408.db2.gz BAZTYRQOCDLIHI-QMMMGPOBSA-N 0 1 173.256 1.582 50 0 in-vitro ADAAMN Fc1cncc(F)c1CNC1CC1 685946985 537818975 /nfs/dbraw/zinc/81/89/75/537818975.db2.gz YJNXHQHLZBLIBZ-UHFFFAOYSA-N 0 1 184.189 1.612 50 0 ADAAMN CCCNCc1c(F)cncc1F 685947032 537819747 /nfs/dbraw/zinc/81/97/47/537819747.db2.gz ZPDBNHJWFZRGJR-UHFFFAOYSA-N 0 1 186.205 1.859 50 0 ADAAMN Cc1nc(Br)c(C=O)[nH]1 39189171 537833489 /nfs/dbraw/zinc/83/34/89/537833489.db2.gz IFOPBULHZKLANX-UHFFFAOYSA-N 0 1 189.012 1.293 50 0 ADAAMN CC(C)c1ocnc1CN 82631504 537884166 /nfs/dbraw/zinc/88/41/66/537884166.db2.gz BWKKOGZKDBHSMN-UHFFFAOYSA-N 0 1 140.186 1.257 50 0 ADAAMN N[C@@H](CC1CC1)c1ncccn1 82999954 537893617 /nfs/dbraw/zinc/89/36/17/537893617.db2.gz WIWCLRFKANAUME-QMMMGPOBSA-N 0 1 163.224 1.277 50 0 ADAAMN N[C@H](CC1CC1)c1ncccn1 82999953 537896331 /nfs/dbraw/zinc/89/63/31/537896331.db2.gz WIWCLRFKANAUME-MRVPVSSYSA-N 0 1 163.224 1.277 50 0 ADAAMN Oc1ccc2c(c1F)CNC2 95803713 537946686 /nfs/dbraw/zinc/94/66/86/537946686.db2.gz NVXRIYRCACVERY-UHFFFAOYSA-N 0 1 153.156 1.135 50 0 ADAAMN Cc1cc(=S)n2nc[nH]c2n1 102867099 537951693 /nfs/dbraw/zinc/95/16/93/537951693.db2.gz PXZIWZHJKNOLSE-UHFFFAOYSA-N 0 1 166.209 1.095 50 0 ADAAMN CC(C)n1cc2ccc(=[NH2+])cc-2[n-]1 107494851 537962632 /nfs/dbraw/zinc/96/26/32/537962632.db2.gz BWCZCGSYKBWNSS-UHFFFAOYSA-N 0 1 175.235 1.981 50 0 ADAAMN COC(=O)c1cc2cnccc2n1C 113246569 537965852 /nfs/dbraw/zinc/96/58/52/537965852.db2.gz WOJOSAFWFCMUHK-UHFFFAOYSA-N 0 1 190.202 1.360 50 0 ADAAMN O=P1(c2ccccc2)CCNCC1 114796470 537966914 /nfs/dbraw/zinc/96/69/14/537966914.db2.gz GBGBYLHZZQIYJD-UHFFFAOYSA-N 0 1 195.202 1.278 50 0 ADAAMN CC(=O)c1nn(C(C)C)cc1O 115332434 537971493 /nfs/dbraw/zinc/97/14/93/537971493.db2.gz XUIVYMGEZZRKGG-UHFFFAOYSA-N 0 1 168.196 1.372 50 0 ADAAMN CC[C@@H](C)C(O)=CC(=O)OC 137988640 537989792 /nfs/dbraw/zinc/98/97/92/537989792.db2.gz XAXXMCKRKUYHNJ-ZCFIWIBFSA-N 0 1 158.197 1.165 50 0 ADAAMN CC[C@H](C)C(O)=CC(=O)OC 137988731 537990719 /nfs/dbraw/zinc/99/07/19/537990719.db2.gz XAXXMCKRKUYHNJ-LURJTMIESA-N 0 1 158.197 1.165 50 0 ADAAMN NCc1coc(C(F)(F)F)n1 212233635 538187401 /nfs/dbraw/zinc/18/74/01/538187401.db2.gz NCDGBPNIPDNTIN-UHFFFAOYSA-N 0 1 166.102 1.152 50 0 ADAAMN N[C@H]1c2ccccc2OC[C@H]1F 675050230 538447432 /nfs/dbraw/zinc/44/74/32/538447432.db2.gz MGFGFSCWOZJNGM-APPZFPTMSA-N 0 1 167.183 1.417 50 0 ADAAMN N[C@@H]1c2ccccc2OC[C@@H]1F 675050232 538447519 /nfs/dbraw/zinc/44/75/19/538447519.db2.gz MGFGFSCWOZJNGM-IONNQARKSA-N 0 1 167.183 1.417 50 0 ADAAMN N[C@H]1c2ccccc2OC[C@@H]1F 675050231 538447538 /nfs/dbraw/zinc/44/75/38/538447538.db2.gz MGFGFSCWOZJNGM-CBAPKCEASA-N 0 1 167.183 1.417 50 0 ADAAMN N[C@@H]1c2ccccc2OC[C@H]1F 675050233 538447614 /nfs/dbraw/zinc/44/76/14/538447614.db2.gz MGFGFSCWOZJNGM-VXNVDRBHSA-N 0 1 167.183 1.417 50 0 ADAAMN CC(C)[N@@H+](C)CCCC(=O)[O-] 20433373 948793382 /nfs/dbraw/zinc/79/33/82/948793382.db2.gz XYNWELNSSGLRRX-UHFFFAOYSA-N 0 1 159.229 1.191 50 0 ADAAMN CCC(=O)C=C(O)C(C)(C)C 5114610 541300613 /nfs/dbraw/zinc/30/06/13/541300613.db2.gz LHQYNVWJWUCTSS-UHFFFAOYSA-N 0 1 156.225 1.971 50 0 ADAAMN CCC(=O)C=C(O)[C@H](C)CC 142758626 541305428 /nfs/dbraw/zinc/30/54/28/541305428.db2.gz NPKMFTUFSCRCNX-SSDOTTSWSA-N 0 1 156.225 1.971 50 0 ADAAMN CCC(=O)C=C(O)[C@@H](C)CC 142758832 541305516 /nfs/dbraw/zinc/30/55/16/541305516.db2.gz NPKMFTUFSCRCNX-ZETCQYMHSA-N 0 1 156.225 1.971 50 0 ADAAMN C[C@@H]1C[C@H]2CC[C@@H](C(=O)[O-])C[N@H+]2C1 306483411 541328899 /nfs/dbraw/zinc/32/88/99/541328899.db2.gz MTPXNKUZUJZCAS-IWSPIJDZSA-N 0 1 183.251 1.191 50 0 ADAAMN C[C@@H]1C[C@H]2CC[C@H](C(=O)[O-])C[N@H+]2C1 306483410 541328957 /nfs/dbraw/zinc/32/89/57/541328957.db2.gz MTPXNKUZUJZCAS-HRDYMLBCSA-N 0 1 183.251 1.191 50 0 ADAAMN C[C@@H]1C[C@@H]2CC[C@@H](C(=O)[O-])C[N@H+]2C1 306483409 541328965 /nfs/dbraw/zinc/32/89/65/541328965.db2.gz MTPXNKUZUJZCAS-HLTSFMKQSA-N 0 1 183.251 1.191 50 0 ADAAMN C[C@@H]1C[C@@H]2CC[C@H](C(=O)[O-])C[N@H+]2C1 306483412 541329130 /nfs/dbraw/zinc/32/91/30/541329130.db2.gz MTPXNKUZUJZCAS-VGMNWLOBSA-N 0 1 183.251 1.191 50 0 ADAAMN CCOC(=O)[C@@H](c1nnc[nH]1)C(C)C 86436518 572936525 /nfs/dbraw/zinc/93/65/25/572936525.db2.gz KUUOWHGAIJFPOW-SSDOTTSWSA-N 0 1 197.238 1.107 50 0 ADAAMN C=CC(=O)N1[C@@H](C)CN(CC)C[C@H]1C 952878527 757570824 /nfs/dbraw/zinc/57/08/24/757570824.db2.gz AGYFHGNNPHHWHR-AOOOYVTPSA-N 0 1 196.294 1.114 50 0 ADAAMN C[N@H+]1CCc2ccc(C(=O)[O-])cc2C1 82797467 573205064 /nfs/dbraw/zinc/20/50/64/573205064.db2.gz VGQMQYBEZDGNSS-UHFFFAOYSA-N 0 1 191.230 1.373 50 0 ADAAMN O=C([O-])CCn1c[nH+]c2c1CCCC2 74246767 573290171 /nfs/dbraw/zinc/29/01/71/573290171.db2.gz OJPBKELHYUXLMM-UHFFFAOYSA-N 0 1 194.234 1.237 50 0 ADAAMN C[C@H](C(=O)[O-])n1c[nH+]c2c1CCCC2 74246763 573290242 /nfs/dbraw/zinc/29/02/42/573290242.db2.gz XEBAAVJOLUNOHJ-SSDOTTSWSA-N 0 1 194.234 1.408 50 0 ADAAMN C[C@@H](C(=O)[O-])n1c[nH+]c2c1CCCC2 74246762 573290109 /nfs/dbraw/zinc/29/01/09/573290109.db2.gz XEBAAVJOLUNOHJ-ZETCQYMHSA-N 0 1 194.234 1.408 50 0 ADAAMN COC(=O)[C@]1(N)CCCC1(C)C 86866272 573663140 /nfs/dbraw/zinc/66/31/40/573663140.db2.gz ZSTBQEDRGMPDPM-SECBINFHSA-N 0 1 171.240 1.067 50 0 ADAAMN Cc1nn(C(C)(C)C)c(C)c1O 83893151 573696623 /nfs/dbraw/zinc/69/66/23/573696623.db2.gz SOMLVRCMUNDKMD-UHFFFAOYSA-N 0 1 168.240 1.961 50 0 ADAAMN Cc1[nH]c2c([nH+]1)CCC[C@@H]2C(=O)[O-] 76089166 573764097 /nfs/dbraw/zinc/76/40/97/573764097.db2.gz HVPNECYOQDSLBF-LURJTMIESA-N 0 1 180.207 1.223 50 0 ADAAMN CC1Oc2c(F)ccc(F)c2C1=O 109220741 573827177 /nfs/dbraw/zinc/82/71/77/573827177.db2.gz QWWIKUMTBNBZEH-SCSAIBSYSA-N 0 1 184.141 1.928 50 0 ADAAMN C[C@H]1Oc2c(F)ccc(F)c2C1=O 109220741 573827182 /nfs/dbraw/zinc/82/71/82/573827182.db2.gz QWWIKUMTBNBZEH-SCSAIBSYSA-N 0 1 184.141 1.928 50 0 ADAAMN Cc1oncc1CN(C)C 585365108 573942178 /nfs/dbraw/zinc/94/21/78/573942178.db2.gz DYWCIKBKHHRADM-UHFFFAOYSA-N 0 1 140.186 1.045 50 0 ADAAMN N[C@H](C(F)F)C1CCCC1 87687483 574010958 /nfs/dbraw/zinc/01/09/58/574010958.db2.gz NQURVIUADZBROK-LURJTMIESA-N 0 1 149.184 1.769 50 0 ADAAMN c1ncc(-c2cncc3nc[nH]c23)cn1 1240375834 764850956 /nfs/dbraw/zinc/85/09/56/764850956.db2.gz SZVNBMDUENIJLY-UHFFFAOYSA-N 0 1 197.201 1.415 50 0 ADAAMN c1ncc(-c2cncc3[nH]cnc23)cn1 1240375834 764850958 /nfs/dbraw/zinc/85/09/58/764850958.db2.gz SZVNBMDUENIJLY-UHFFFAOYSA-N 0 1 197.201 1.415 50 0 ADAAMN C[C@H]1CCC[N@H+](C2CC(C(=O)[O-])C2)C1 725376806 673940671 /nfs/dbraw/zinc/94/06/71/673940671.db2.gz DOPCWALXCWKZCH-IDKOKCKLSA-N 0 1 197.278 1.582 50 0 ADAAMN C[C@@H]1CCC[N@H+](C2CC(C(=O)[O-])C2)C1 725376807 673940703 /nfs/dbraw/zinc/94/07/03/673940703.db2.gz DOPCWALXCWKZCH-XNWIYYODSA-N 0 1 197.278 1.582 50 0 ADAAMN C[C@@H]1CCC(=O)C[C@@H]1N1CCOCC1 725358659 673940714 /nfs/dbraw/zinc/94/07/14/673940714.db2.gz AQMDKJRQTUDKKT-KOLCDFICSA-N 0 1 197.278 1.076 50 0 ADAAMN C[C@@H]1CCC(=O)C[C@H]1N1CCOCC1 725358661 673940884 /nfs/dbraw/zinc/94/08/84/673940884.db2.gz AQMDKJRQTUDKKT-MWLCHTKSSA-N 0 1 197.278 1.076 50 0 ADAAMN C[C@H]1CCCC[N@H+]1C1CC(C(=O)[O-])C1 725377760 673941037 /nfs/dbraw/zinc/94/10/37/673941037.db2.gz YMFUGTITVBAUCP-IDKOKCKLSA-N 0 1 197.278 1.724 50 0 ADAAMN C[C@H]1CCC(=O)C[C@H]1N1CCOCC1 725358657 673941137 /nfs/dbraw/zinc/94/11/37/673941137.db2.gz AQMDKJRQTUDKKT-GXSJLCMTSA-N 0 1 197.278 1.076 50 0 ADAAMN CCC[N@@H+](CC)C1CC(C(=O)[O-])C1 725377501 673941308 /nfs/dbraw/zinc/94/13/08/673941308.db2.gz QWZVWPPLVYFACI-UHFFFAOYSA-N 0 1 185.267 1.582 50 0 ADAAMN C[C@@H]1CCCC[N@H+]1C1CC(C(=O)[O-])C1 725377761 673941373 /nfs/dbraw/zinc/94/13/73/673941373.db2.gz YMFUGTITVBAUCP-XNWIYYODSA-N 0 1 197.278 1.724 50 0 ADAAMN C[C@H](N)C(=O)c1ccc(Cl)cc1 53194814 673976529 /nfs/dbraw/zinc/97/65/29/673976529.db2.gz PWNZKQBNTIOCAT-LURJTMIESA-N 0 1 183.638 1.870 50 0 in-vitro ADAAMN C[C@H]1CCC(=O)C[C@@H]1N1CCOCC1 725358663 673977034 /nfs/dbraw/zinc/97/70/34/673977034.db2.gz AQMDKJRQTUDKKT-ONGXEEELSA-N 0 1 197.278 1.076 50 0 ADAAMN C=CC(=O)N1CCN([C@@H](C)CC)CC1 55070373 674081911 /nfs/dbraw/zinc/08/19/11/674081911.db2.gz LXKVDIWLAISLBR-JTQLQIEISA-N 0 1 196.294 1.115 50 0 ADAAMN C=CC(=O)N1CCN([C@H](C)CC)CC1 55070371 674081916 /nfs/dbraw/zinc/08/19/16/674081916.db2.gz LXKVDIWLAISLBR-SNVBAGLBSA-N 0 1 196.294 1.115 50 0 ADAAMN C1CNc2c(n[nH]c2C2CC2)C1 211529546 1169328064 /nfs/dbraw/zinc/32/80/64/1169328064.db2.gz YPOZXYVFMZRXEV-UHFFFAOYSA-N 0 1 163.224 1.645 50 0 ADAAMN Oc1cc(C(F)(F)F)cnc1F 238660089 1169421384 /nfs/dbraw/zinc/42/13/84/1169421384.db2.gz VMYZGMHVHZWGBA-UHFFFAOYSA-N 0 1 181.088 1.945 50 0 ADAAMN Oc1ccc2c[nH]nc2c1F 238672691 1169422275 /nfs/dbraw/zinc/42/22/75/1169422275.db2.gz XMTPILWRSOYRJS-UHFFFAOYSA-N 0 1 152.128 1.408 50 0 ADAAMN CN1Cc2ccccc2[C@@H]1N 1534067587 1170642502 /nfs/dbraw/zinc/64/25/02/1170642502.db2.gz DIXXJKDDPGACOE-SECBINFHSA-N 0 1 148.209 1.089 50 0 ADAAMN CN1Cc2ccccc2[C@H]1N 1534067588 1170643282 /nfs/dbraw/zinc/64/32/82/1170643282.db2.gz DIXXJKDDPGACOE-VIFPVBQESA-N 0 1 148.209 1.089 50 0 ADAAMN CN1CCN(Cc2ccoc2)CC1 22032367 571686084 /nfs/dbraw/zinc/68/60/84/571686084.db2.gz URZJEJJVLFSYAJ-UHFFFAOYSA-N 0 1 180.251 1.027 50 0 ADAAMN c1ccc2c(c1)OC[C@H]1NCCO[C@@H]21 37405155 571777160 /nfs/dbraw/zinc/77/71/60/571777160.db2.gz APGGCYIPVZEROY-KOLCDFICSA-N 0 1 191.230 1.109 50 0 ADAAMN CCC(=O)C=C(O)C(C)C 4430797 571822700 /nfs/dbraw/zinc/82/27/00/571822700.db2.gz VVALZQWOQKHDIM-UHFFFAOYSA-N 0 1 142.198 1.581 50 0 ADAAMN CCOC(=O)NC(=S)OCC 5574004 571840931 /nfs/dbraw/zinc/84/09/31/571840931.db2.gz IUQGNEBJNWBKCN-UHFFFAOYSA-N 0 1 177.225 1.054 50 0 ADAAMN O=C([O-])[C@@]12CCCC[N@@H+]1CCC2 76597324 571951943 /nfs/dbraw/zinc/95/19/43/571951943.db2.gz DXZPSBMQMOTJIY-VIFPVBQESA-N 0 1 169.224 1.090 50 0 ADAAMN O=C([O-])[C@]12CCCC[N@@H+]1CCC2 76597325 571954259 /nfs/dbraw/zinc/95/42/59/571954259.db2.gz DXZPSBMQMOTJIY-SECBINFHSA-N 0 1 169.224 1.090 50 0 ADAAMN Cc1cccc(-c2c[nH]c(CN)n2)c1 41046991 571967586 /nfs/dbraw/zinc/96/75/86/571967586.db2.gz AIOUCVQUJUKASD-UHFFFAOYSA-N 0 1 187.246 1.844 50 0 ADAAMN O=Cc1cc2ccc(O)cc2oc1=O 13548071 571986277 /nfs/dbraw/zinc/98/62/77/571986277.db2.gz CKZDPGZUVBLQSL-UHFFFAOYSA-N 0 1 190.154 1.311 50 0 ADAAMN CC[C@H](C)C(O)=CC(C)=O 34746533 572091323 /nfs/dbraw/zinc/09/13/23/572091323.db2.gz VMPZHUZUESBODJ-LURJTMIESA-N 0 1 142.198 1.581 50 0 ADAAMN C[C@H](N)C(F)(F)C(F)(F)F 79763875 572098124 /nfs/dbraw/zinc/09/81/24/572098124.db2.gz RUEFEAYJKJRHIH-REOHCLBHSA-N 0 1 163.089 1.531 50 0 ADAAMN CCc1[nH]c(C)[nH+]c1C 34728675 572104934 /nfs/dbraw/zinc/10/49/34/572104934.db2.gz NELFWLUXURRZAY-UHFFFAOYSA-N 0 1 124.187 1.589 50 0 ADAAMN CCc1nc(C)[nH]c1C 34728675 572104937 /nfs/dbraw/zinc/10/49/37/572104937.db2.gz NELFWLUXURRZAY-UHFFFAOYSA-N 0 1 124.187 1.589 50 0 ADAAMN CCc1[nH]c(C)nc1C 34728675 572104940 /nfs/dbraw/zinc/10/49/40/572104940.db2.gz NELFWLUXURRZAY-UHFFFAOYSA-N 0 1 124.187 1.589 50 0 ADAAMN CC[C@@H](C)C(O)=CC(C)=O 34746531 572108259 /nfs/dbraw/zinc/10/82/59/572108259.db2.gz VMPZHUZUESBODJ-ZCFIWIBFSA-N 0 1 142.198 1.581 50 0 ADAAMN CCC(CC)[N@@H+](C)CCC(=O)[O-] 37504899 572162071 /nfs/dbraw/zinc/16/20/71/572162071.db2.gz BIGLKJPRVVZARF-UHFFFAOYSA-N 0 1 173.256 1.582 50 0 in-vitro ADAAMN Nc1cc2c(cn1)CCCCC2 238623420 572334184 /nfs/dbraw/zinc/33/41/84/572334184.db2.gz FULCRTNBNQELSW-UHFFFAOYSA-N 0 1 162.236 1.933 50 0 ADAAMN Cc1[nH+]c(C(=O)[O-])c(C)n1C1CC1 76603901 572410286 /nfs/dbraw/zinc/41/02/86/572410286.db2.gz FRWQZRSZILFMJW-UHFFFAOYSA-N 0 1 180.207 1.533 50 0 ADAAMN c1nc2c3c(ccc2[nH]1)NCCC3 45821068 572568754 /nfs/dbraw/zinc/56/87/54/572568754.db2.gz RVFXOAPAIVFYIJ-UHFFFAOYSA-N 0 1 173.219 1.921 50 0 ADAAMN CCc1nnc(-c2ccoc2)[nH]1 48630750 572679781 /nfs/dbraw/zinc/67/97/81/572679781.db2.gz GCNUISPGPXVLDP-UHFFFAOYSA-N 0 1 163.180 1.627 50 0 ADAAMN Cc1c(CO)n[nH]c1-c1ccccc1 66111318 572684604 /nfs/dbraw/zinc/68/46/04/572684604.db2.gz MBUYFCPCTRRQQN-UHFFFAOYSA-N 0 1 188.230 1.877 50 0 ADAAMN CCOC(=O)[C@H](c1nnc[nH]1)C(C)C 86436521 572936105 /nfs/dbraw/zinc/93/61/05/572936105.db2.gz KUUOWHGAIJFPOW-ZETCQYMHSA-N 0 1 197.238 1.107 50 0 ADAAMN COC(=O)[C@H](N)C(C(C)C)C(C)C 393556194 573206541 /nfs/dbraw/zinc/20/65/41/573206541.db2.gz OGMYKOVHKCIHNW-SECBINFHSA-N 0 1 187.283 1.415 50 0 ADAAMN Cc1cc(O)cc2[nH]cnc12 115747542 573214708 /nfs/dbraw/zinc/21/47/08/573214708.db2.gz LRMVFKSZUIFBRB-UHFFFAOYSA-N 0 1 148.165 1.577 50 0 ADAAMN c1nc2c(n1C1CCC1)CCNC2 82940465 573306420 /nfs/dbraw/zinc/30/64/20/573306420.db2.gz FZYKSNSEDOBDQW-UHFFFAOYSA-N 0 1 177.251 1.254 50 0 ADAAMN COC(=O)c1cc2cn[nH]c2cc1C 238393797 573435458 /nfs/dbraw/zinc/43/54/58/573435458.db2.gz QFTRBPQBHFYNNZ-UHFFFAOYSA-N 0 1 190.202 1.658 50 0 ADAAMN C[C@@H]1NCCC1(F)F 107263075 573456466 /nfs/dbraw/zinc/45/64/66/573456466.db2.gz NTDVJVAMRAIVTF-BYPYZUCNSA-N 0 1 121.130 1.004 50 0 ADAAMN C[C@H]1NCCC1(F)F 107263071 573458147 /nfs/dbraw/zinc/45/81/47/573458147.db2.gz NTDVJVAMRAIVTF-SCSAIBSYSA-N 0 1 121.130 1.004 50 0 ADAAMN O=C([O-])c1c[nH+]cn1CC(F)(F)F 75121314 573486712 /nfs/dbraw/zinc/48/67/12/573486712.db2.gz MRJCDOWQTBIADL-UHFFFAOYSA-N 0 1 194.112 1.144 50 0 ADAAMN Cn1ccc([C@@H](N)c2ccccc2)n1 83573161 573556680 /nfs/dbraw/zinc/55/66/80/573556680.db2.gz REKMCNGNTNJKPA-NSHDSACASA-N 0 1 187.246 1.468 50 0 ADAAMN Cn1ccc([C@H](N)c2ccccc2)n1 83573159 573558887 /nfs/dbraw/zinc/55/88/87/573558887.db2.gz REKMCNGNTNJKPA-LLVKDONJSA-N 0 1 187.246 1.468 50 0 ADAAMN Cc1nc(C(C)C)[nH]c(=O)c1F 75558777 573612672 /nfs/dbraw/zinc/61/26/72/573612672.db2.gz FZWSYDNCHVCHQM-UHFFFAOYSA-N 0 1 170.187 1.341 50 0 ADAAMN COC(=O)[C@@]1(N)CCCC1(C)C 86866271 573662129 /nfs/dbraw/zinc/66/21/29/573662129.db2.gz ZSTBQEDRGMPDPM-VIFPVBQESA-N 0 1 171.240 1.067 50 0 ADAAMN CC1Oc2cc(F)cc(F)c2C1=O 107951801 573671723 /nfs/dbraw/zinc/67/17/23/573671723.db2.gz HMIVNCQIUPVSLX-SCSAIBSYSA-N 0 1 184.141 1.928 50 0 ADAAMN COC(=O)[C@@H](N)C(C(C)C)C(C)C 393556196 573718075 /nfs/dbraw/zinc/71/80/75/573718075.db2.gz OGMYKOVHKCIHNW-VIFPVBQESA-N 0 1 187.283 1.415 50 0 ADAAMN COC(=O)[C@](C)(N)C1CCCC1 215467277 573917368 /nfs/dbraw/zinc/91/73/68/573917368.db2.gz XMAQSPHKQMOPHS-SECBINFHSA-N 0 1 171.240 1.067 50 0 ADAAMN O=Cc1ccc(O)cc1 156709 574410960 /nfs/dbraw/zinc/41/09/60/574410960.db2.gz RGHHSNMVTDWUBI-UHFFFAOYSA-N 0 1 122.123 1.205 50 0 endogenous,in-man ADAAMN CCCC(O)=CC(=O)OCC 5977893 574412659 /nfs/dbraw/zinc/41/26/59/574412659.db2.gz KQWWVLVLVYYYDT-UHFFFAOYSA-N 0 1 158.197 1.309 50 0 endogenous,in-man ADAAMN Cn1c(N)nc2c3cccnc3ccc21 13282307 574413059 /nfs/dbraw/zinc/41/30/59/574413059.db2.gz ARZWATDYIYAUTA-UHFFFAOYSA-N 0 1 198.229 1.704 50 0 endogenous,in-man ADAAMN Cc1ccc2ncc(CN(C)C)n2c1 3884423 486709066 /nfs/dbraw/zinc/70/90/66/486709066.db2.gz UIANWMYNGANQOS-UHFFFAOYSA-N 0 1 189.262 1.704 50 0 ADAAMN Cc1[nH+]cc(C(=O)[O-])c(C)c1C 20441936 486715055 /nfs/dbraw/zinc/71/50/55/486715055.db2.gz COGIRZHGENSUPE-UHFFFAOYSA-N 0 1 165.192 1.705 50 0 ADAAMN O[C@@H]1CCCC[C@H]1NCc1ccon1 88053908 486909297 /nfs/dbraw/zinc/90/92/97/486909297.db2.gz NAOFRYNDHWTVQN-NXEZZACHSA-N 0 1 196.250 1.068 50 0 ADAAMN NCc1cc(C(F)F)on1 257936863 487133926 /nfs/dbraw/zinc/13/39/26/487133926.db2.gz CMEHBKOSMJDFNN-UHFFFAOYSA-N 0 1 148.112 1.071 50 0 ADAAMN O=c1nc[nH]c2c(Cl)scc12 238528716 582507963 /nfs/dbraw/zinc/50/79/63/582507963.db2.gz UHDYMZZBGLUPME-UHFFFAOYSA-N 0 1 186.623 1.638 50 0 ADAAMN NCc1sncc1Br 213661112 582705674 /nfs/dbraw/zinc/70/56/74/582705674.db2.gz PVGREBNMTPTWQI-UHFFFAOYSA-N 0 1 193.069 1.364 50 0 ADAAMN c1ccc([C@@H]2CCOCN2)cc1 197045267 582714088 /nfs/dbraw/zinc/71/40/88/582714088.db2.gz XVACPNIMOZAZCJ-JTQLQIEISA-N 0 1 163.220 1.695 50 0 ADAAMN c1ccc([C@H]2CCOCN2)cc1 197045277 582714133 /nfs/dbraw/zinc/71/41/33/582714133.db2.gz XVACPNIMOZAZCJ-SNVBAGLBSA-N 0 1 163.220 1.695 50 0 ADAAMN Cc1cc(C(=O)[O-])c2c([nH+]1)CCCC2 62151865 582715356 /nfs/dbraw/zinc/71/53/56/582715356.db2.gz ZAIVPZAFRHWQNX-UHFFFAOYSA-N 0 1 191.230 1.967 50 0 ADAAMN C[C@H]1CCCn2c(CC(=O)[O-])c[nH+]c21 107183216 583164675 /nfs/dbraw/zinc/16/46/75/583164675.db2.gz QUYJUFWTTOQQMF-ZETCQYMHSA-N 0 1 194.234 1.408 50 0 ADAAMN C[C@@H]1CCCn2c(CC(=O)[O-])c[nH+]c21 107183214 583164232 /nfs/dbraw/zinc/16/42/32/583164232.db2.gz QUYJUFWTTOQQMF-SSDOTTSWSA-N 0 1 194.234 1.408 50 0 ADAAMN CC(F)(F)C1(N)CC1 213538951 583458133 /nfs/dbraw/zinc/45/81/33/583458133.db2.gz UFRDYWNFIRWWFF-UHFFFAOYSA-N 0 1 121.130 1.133 50 0 ADAAMN CCCCC[N@@H+](CC)CCC(=O)[O-] 38024773 490013825 /nfs/dbraw/zinc/01/38/25/490013825.db2.gz JVSVAMUJKXOMIK-UHFFFAOYSA-N 0 1 187.283 1.973 50 0 in-vitro ADAAMN CCN[C@H]1C(=O)N(C)c2ccccc21 42063298 490014637 /nfs/dbraw/zinc/01/46/37/490014637.db2.gz POGRGMKHVZWTPR-SNVBAGLBSA-N 0 1 190.246 1.314 50 0 ADAAMN CCN[C@@H]1C(=O)N(C)c2ccccc21 104888271 490027275 /nfs/dbraw/zinc/02/72/75/490027275.db2.gz POGRGMKHVZWTPR-JTQLQIEISA-N 0 1 190.246 1.314 50 0 ADAAMN CCCC(=O)C=C(O)C(C)C 26545027 697618990 /nfs/dbraw/zinc/61/89/90/697618990.db2.gz INUNJASOGBWEJK-UHFFFAOYSA-N 0 1 156.225 1.971 50 0 ADAAMN Cc1nc(C)c(CN(C)C)s1 223692178 697687359 /nfs/dbraw/zinc/68/73/59/697687359.db2.gz UJVYDISMDTUBFU-UHFFFAOYSA-N 0 1 170.281 1.822 50 0 ADAAMN CC(C)[N@@H+](C)C1CC(C(=O)[O-])C1 259924108 697717681 /nfs/dbraw/zinc/71/76/81/697717681.db2.gz DZYQMMMFFOTAKU-UHFFFAOYSA-N 0 1 171.240 1.190 50 0 ADAAMN N[C@H](c1nccs1)C1(O)CCC1 958528339 698190171 /nfs/dbraw/zinc/19/01/71/698190171.db2.gz NFNFAJIEUGXNLR-ZCFIWIBFSA-N 0 1 184.264 1.058 50 0 ADAAMN CCc1nc(CC)c(F)c(=O)[nH]1 958528770 698190281 /nfs/dbraw/zinc/19/02/81/698190281.db2.gz URQQCGIYQXUJRY-UHFFFAOYSA-N 0 1 170.187 1.446 50 0 ADAAMN N[C@@H](c1nccs1)C1(O)CCC1 958528338 698190323 /nfs/dbraw/zinc/19/03/23/698190323.db2.gz NFNFAJIEUGXNLR-LURJTMIESA-N 0 1 184.264 1.058 50 0 ADAAMN N[C@@H](c1ccns1)C1(O)CCC1 958528529 698190373 /nfs/dbraw/zinc/19/03/73/698190373.db2.gz PTZLIUNFNUCRHE-ZETCQYMHSA-N 0 1 184.264 1.058 50 0 ADAAMN N[C@H](c1ccns1)C1(O)CCC1 958528528 698190451 /nfs/dbraw/zinc/19/04/51/698190451.db2.gz PTZLIUNFNUCRHE-SSDOTTSWSA-N 0 1 184.264 1.058 50 0 ADAAMN CN1CCN(c2cccc(O)c2)CC1 13470058 132176820 /nfs/dbraw/zinc/17/68/20/132176820.db2.gz AISHPJPGKBKMGV-UHFFFAOYSA-N 0 1 192.262 1.144 50 0 ADAAMN Cc1ccccc1N1CCN(C)CC1 1651827 132178807 /nfs/dbraw/zinc/17/88/07/132178807.db2.gz WQQFSOYEHHBYAX-UHFFFAOYSA-N 0 1 190.290 1.747 50 0 ADAAMN CN1CCN(c2ccccc2)CC1 1634034 132179050 /nfs/dbraw/zinc/17/90/50/132179050.db2.gz WQDDXVGJRSTLED-UHFFFAOYSA-N 0 1 176.263 1.438 50 0 in-vitro ADAAMN CN1CCN(c2ccccc2N)CC1 555435 132179186 /nfs/dbraw/zinc/17/91/86/132179186.db2.gz INWHDRNGZMHXEZ-UHFFFAOYSA-N 0 1 191.278 1.021 50 0 in-vitro ADAAMN Cn1c(=O)cc(O)c2ccccc21 5719775 132180924 /nfs/dbraw/zinc/18/09/24/132180924.db2.gz CLYBXZIOLFPNSX-UHFFFAOYSA-N 0 1 175.187 1.236 50 0 biogenic,in-vitro ADAAMN CN1CCN(c2cccc(F)c2)CC1 13470052 132182363 /nfs/dbraw/zinc/18/23/63/132182363.db2.gz BITRTHRIXOPUIB-UHFFFAOYSA-N 0 1 194.253 1.578 50 0 in-vitro ADAAMN CN1CCN(c2cccc(N)c2)CC1 12370211 132182441 /nfs/dbraw/zinc/18/24/41/132182441.db2.gz RJGHJWKQCJAJEP-UHFFFAOYSA-N 0 1 191.278 1.021 50 0 in-vitro ADAAMN Cc1ccnc(N2CCCCC2)c1N 20357587 132185721 /nfs/dbraw/zinc/18/57/21/132185721.db2.gz AHJRSZPNTIXPLQ-UHFFFAOYSA-N 0 1 191.278 1.963 50 0 ADAAMN Cc1cccnc1N1CCN(C)CC1 38537706 132188549 /nfs/dbraw/zinc/18/85/49/132188549.db2.gz ZXHBYUGQYALQNM-UHFFFAOYSA-N 0 1 191.278 1.142 50 0 in-vitro ADAAMN O=c1oc2cc(O)ccc2s1 2181 342923623 /nfs/dbraw/zinc/92/36/23/342923623.db2.gz SLYPOVJCSQHITR-UHFFFAOYSA-N 0 1 168.173 1.560 50 0 world ADAAMN C[NH+](C)CCC(=O)c1ccc([O-])cc1 36649 342924436 /nfs/dbraw/zinc/92/44/36/342924436.db2.gz PWLQUVMOVTVBEH-UHFFFAOYSA-N 0 1 193.246 1.527 50 0 ADAAMN Cc1ccc2cccc(O)c2[n+]1[O-] 235901 342932061 /nfs/dbraw/zinc/93/20/61/342932061.db2.gz HFRZWXVRWSIHNU-UHFFFAOYSA-N 0 1 175.187 1.487 50 0 in-vitro ADAAMN C[n+]1cccc2cc([O-])ccc21 261990 342932324 /nfs/dbraw/zinc/93/23/24/342932324.db2.gz QZNZRLKIBMZEIK-UHFFFAOYSA-O 0 1 160.196 1.370 50 0 ADAAMN C[C@H]1C(=O)CCN[C@@H]1c1ccccc1 270722 342932329 /nfs/dbraw/zinc/93/23/29/342932329.db2.gz WXIFLNDOTSRSQF-CABZTGNLSA-N 0 1 189.258 1.926 50 0 ADAAMN c1cncc(CNCc2ccncc2)c1 333233 342933578 /nfs/dbraw/zinc/93/35/78/342933578.db2.gz HTIBRCUBBWLXNE-UHFFFAOYSA-N 0 1 199.257 1.766 50 0 ADAAMN Oc1c(F)cc(F)cc1F 389659 342936007 /nfs/dbraw/zinc/93/60/07/342936007.db2.gz QQFWMPUXPLBWTG-UHFFFAOYSA-N 0 1 148.083 1.810 50 0 in-vitro ADAAMN C[C@H]1CCCC[N@H+]1CCC(=O)[O-] 814475 342941757 /nfs/dbraw/zinc/94/17/57/342941757.db2.gz YRXGDMFQJSOMRN-QMMMGPOBSA-N 0 1 171.240 1.336 50 0 in-vitro ADAAMN CCCN1CCC(=O)CC1 2539359 342975426 /nfs/dbraw/zinc/97/54/26/342975426.db2.gz YGDZKYYCJUNORF-UHFFFAOYSA-N 0 1 141.214 1.061 50 0 in-vitro ADAAMN CCCCC(O)=CC(=O)OC 2556891 342976345 /nfs/dbraw/zinc/97/63/45/342976345.db2.gz CZTKGERSDUGZPQ-UHFFFAOYSA-N 0 1 158.197 1.309 50 0 ADAAMN Cc1ccc2[nH+]c(C(=O)[O-])cn2c1 3742147 342984514 /nfs/dbraw/zinc/98/45/14/342984514.db2.gz RFSQTKHVHYSKLX-UHFFFAOYSA-N 0 1 176.175 1.341 50 0 in-vitro ADAAMN Cc1cc(C(=O)[O-])cc(C)[nH+]1 3881057 342985776 /nfs/dbraw/zinc/98/57/76/342985776.db2.gz JRJLLMLYUFAZOM-UHFFFAOYSA-N 0 1 151.165 1.397 50 0 in-vitro ADAAMN C[N@H+]1CCC[C@H]1c1ccc[n+]([O-])c1 4285733 342990077 /nfs/dbraw/zinc/99/00/77/342990077.db2.gz YHXKVHQFWVYXIC-JTQLQIEISA-N 0 1 178.235 1.087 50 0 in-vitro ADAAMN CN1CCC[C@H]1c1ccc[n+]([O-])c1 4285733 342990078 /nfs/dbraw/zinc/99/00/78/342990078.db2.gz YHXKVHQFWVYXIC-JTQLQIEISA-N 0 1 178.235 1.087 50 0 in-vitro ADAAMN CN(C)CC[S@@](=O)c1ccccc1 4466604 342991685 /nfs/dbraw/zinc/99/16/85/342991685.db2.gz COUGFVDUWCWUJI-ZDUSSCGKSA-N 0 1 197.303 1.356 50 0 ADAAMN CN1CCC(=O)[C@@H]2CCCC[C@@H]21 4342553 342991065 /nfs/dbraw/zinc/99/10/65/342991065.db2.gz RITANGGXLSWSNG-BDAKNGLRSA-N 0 1 167.252 1.450 50 0 ADAAMN CCc1nc2cc(N)ccc2n1C 4944084 342996880 /nfs/dbraw/zinc/99/68/80/342996880.db2.gz QCMZNESQQDSNIH-UHFFFAOYSA-N 0 1 175.235 1.718 50 0 ADAAMN Cc1ncc([C@@H](O)C(F)(F)F)[nH]1 5285761 343000815 /nfs/dbraw/zinc/00/08/15/343000815.db2.gz OCWKXTRYORMEFV-RXMQYKEDSA-N 0 1 180.129 1.314 50 0 ADAAMN CN1CCC(=O)[C@@H]2CCCC[C@H]21 5577283 343005188 /nfs/dbraw/zinc/00/51/88/343005188.db2.gz RITANGGXLSWSNG-RKDXNWHRSA-N 0 1 167.252 1.450 50 0 ADAAMN CCCCCCNC(=O)c1ncn[nH]1 5824873 343009147 /nfs/dbraw/zinc/00/91/47/343009147.db2.gz NTPKDNQDGWXUIY-UHFFFAOYSA-N 0 1 196.254 1.115 50 0 ADAAMN CCCCCCNC(=O)c1nc[nH]n1 5824873 343009148 /nfs/dbraw/zinc/00/91/48/343009148.db2.gz NTPKDNQDGWXUIY-UHFFFAOYSA-N 0 1 196.254 1.115 50 0 ADAAMN CN1CC[C@@H](C(=O)c2cccnc2)C1 6734547 343016445 /nfs/dbraw/zinc/01/64/45/343016445.db2.gz ARYQLVJXQFGHLA-SNVBAGLBSA-N 0 1 190.246 1.216 50 0 in-vitro ADAAMN Cc1cc(N)n(-c2ccncc2)n1 8409864 343018325 /nfs/dbraw/zinc/01/83/25/343018325.db2.gz YKVBZKPLBUPJCX-UHFFFAOYSA-N 0 1 174.207 1.158 50 0 in-vitro ADAAMN Cc1nc(C2(N)CCCCC2)no1 9690937 343021792 /nfs/dbraw/zinc/02/17/92/343021792.db2.gz VWQGOQSMLIKZKR-UHFFFAOYSA-N 0 1 181.239 1.496 50 0 in-vitro ADAAMN Cc1ccc2c(c1)nc(CN)n2C 11568673 343022657 /nfs/dbraw/zinc/02/26/57/343022657.db2.gz LLVKERZKNXHJFZ-UHFFFAOYSA-N 0 1 175.235 1.340 50 0 in-vitro ADAAMN CC[C@@H](N)c1nccs1 11631717 343023524 /nfs/dbraw/zinc/02/35/24/343023524.db2.gz YKGZPHYTHVAUGN-RXMQYKEDSA-N 0 1 142.227 1.553 50 0 in-vitro ADAAMN CN1Cc2cccc(N)c2C1 11730923 343024073 /nfs/dbraw/zinc/02/40/73/343024073.db2.gz MZQCHOUSVHXNFI-UHFFFAOYSA-N 0 1 148.209 1.214 50 0 ADAAMN CCC(C(C)=O)=C(C)O 12405184 343030841 /nfs/dbraw/zinc/03/08/41/343030841.db2.gz GUARKOVVHJSMRW-UHFFFAOYSA-N 0 1 128.171 1.191 50 0 in-vitro ADAAMN Cc1cc(C(F)F)nc2n[nH]c(N)c12 13331109 343034164 /nfs/dbraw/zinc/03/41/64/343034164.db2.gz AYJQMIJIWOTSNM-UHFFFAOYSA-N 0 1 198.176 1.786 50 0 in-vitro ADAAMN CC(C)c1[nH+]ccn1[C@H](C)C(=O)[O-] 13426462 343034746 /nfs/dbraw/zinc/03/47/46/343034746.db2.gz QMNCDROLDBBKDH-SSDOTTSWSA-N 0 1 182.223 1.652 50 0 ADAAMN Cc1nccc(N)c1Cl 14982028 343040659 /nfs/dbraw/zinc/04/06/59/343040659.db2.gz AGWBEYQZGBQXLL-UHFFFAOYSA-N 0 1 142.589 1.626 50 0 in-vitro ADAAMN CC(C)c1[nH+]ccn1[C@@H](C)C(=O)[O-] 13426460 343034549 /nfs/dbraw/zinc/03/45/49/343034549.db2.gz QMNCDROLDBBKDH-ZETCQYMHSA-N 0 1 182.223 1.652 50 0 ADAAMN Cc1cc(O)c(C=O)c(O)c1Cl 13385917 343034631 /nfs/dbraw/zinc/03/46/31/343034631.db2.gz IOTAGSGSURFFDS-UHFFFAOYSA-N 0 1 186.594 1.872 50 0 in-vitro ADAAMN Cc1nc(Cl)nc2nc[nH]c12 17148039 343046063 /nfs/dbraw/zinc/04/60/63/343046063.db2.gz GSWWRXJYHSJFHJ-UHFFFAOYSA-N 0 1 168.587 1.315 50 0 ADAAMN Cc1nc(CNC(C)C)cs1 15079919 343041344 /nfs/dbraw/zinc/04/13/44/343041344.db2.gz HNGGPKHCJDDBJE-UHFFFAOYSA-N 0 1 170.281 1.950 50 0 ADAAMN Cc1ccc2nc(CCCO)[nH]c2c1 15635414 343042107 /nfs/dbraw/zinc/04/21/07/343042107.db2.gz JAGPUKBUCSGTCH-UHFFFAOYSA-N 0 1 190.246 1.796 50 0 in-vitro ADAAMN Cc1cccc2nc(CCO)[nH]c12 15635513 343042130 /nfs/dbraw/zinc/04/21/30/343042130.db2.gz LPWDVWJTYGUIRO-UHFFFAOYSA-N 0 1 176.219 1.406 50 0 in-vitro ADAAMN Cc1ccc2nc(CO)[nH]c2c1C 15635516 343042135 /nfs/dbraw/zinc/04/21/35/343042135.db2.gz DXIFJQQSMWQYTC-UHFFFAOYSA-N 0 1 176.219 1.672 50 0 in-vitro ADAAMN Cc1ccc(C)c(N)n1 15442195 343042274 /nfs/dbraw/zinc/04/22/74/343042274.db2.gz HWMKUXXLKIOVQZ-UHFFFAOYSA-N 0 1 122.171 1.281 50 0 in-vitro ADAAMN Cc1ccnc(N)c1C1CC1 18342756 343048341 /nfs/dbraw/zinc/04/83/41/343048341.db2.gz YQWOAHJDBWFKIT-UHFFFAOYSA-N 0 1 148.209 1.850 50 0 ADAAMN Cc1cc(C)c2c(N)[nH]nc2n1 18161829 343048369 /nfs/dbraw/zinc/04/83/69/343048369.db2.gz KHMQXWUXUJTGET-UHFFFAOYSA-N 0 1 162.196 1.157 50 0 in-vitro ADAAMN Cc1nc2n(c1C)CCC2 18315396 343048407 /nfs/dbraw/zinc/04/84/07/343048407.db2.gz AUTCZSBZWWIGAC-UHFFFAOYSA-N 0 1 136.198 1.446 50 0 ADAAMN Cc1cc(F)ccc1NC(=O)CN 19093243 343051075 /nfs/dbraw/zinc/05/10/75/343051075.db2.gz UDPZJCBLPCNAGG-UHFFFAOYSA-N 0 1 182.198 1.031 50 0 in-vitro ADAAMN Cc1cccc([C@H]2CNCCO2)n1 19686878 343058651 /nfs/dbraw/zinc/05/86/51/343058651.db2.gz GACANOMBWRJYBK-SNVBAGLBSA-N 0 1 178.235 1.051 50 0 ADAAMN CN1CCN(Cc2ccsc2)CC1 19537670 343057688 /nfs/dbraw/zinc/05/76/88/343057688.db2.gz AFEHPXWGZUHAEW-UHFFFAOYSA-N 0 1 196.319 1.496 50 0 ADAAMN CCc1[nH+]c(C(=O)[O-])c2ccccn12 20222655 343070069 /nfs/dbraw/zinc/07/00/69/343070069.db2.gz VROXUNCUPSXNLQ-UHFFFAOYSA-N 0 1 190.202 1.595 50 0 in-vitro ADAAMN CCc1nc(C=O)c(Cl)[nH]1 20357664 343071977 /nfs/dbraw/zinc/07/19/77/343071977.db2.gz RCARQCCTRSJKNE-UHFFFAOYSA-N 0 1 158.588 1.438 50 0 ADAAMN CCCCC(=N)OC 22064186 343078481 /nfs/dbraw/zinc/07/84/81/343078481.db2.gz DIFSGQKADHEBAI-UHFFFAOYSA-N 0 1 115.176 1.800 50 0 in-vitro ADAAMN CCc1[nH+]ccn1CCCC(=O)[O-] 22115106 343078701 /nfs/dbraw/zinc/07/87/01/343078701.db2.gz LMEKLMBAGNPREP-UHFFFAOYSA-N 0 1 182.223 1.310 50 0 ADAAMN Cc1cc(C2N=NC(=S)O2)[nH]n1 22503878 343081921 /nfs/dbraw/zinc/08/19/21/343081921.db2.gz HEDQMMGMHIPENM-UHFFFAOYSA-N 0 1 182.208 1.057 50 0 ADAAMN Cc1cnc(CNC2CC2)s1 22862197 343082378 /nfs/dbraw/zinc/08/23/78/343082378.db2.gz PEQUHDRLRSWBEE-UHFFFAOYSA-N 0 1 168.265 1.704 50 0 ADAAMN CN(C)Cc1ccccc1C=O 22861760 343082519 /nfs/dbraw/zinc/08/25/19/343082519.db2.gz GWLMZALRNYGLMQ-UHFFFAOYSA-N 0 1 163.220 1.561 50 0 in-vitro ADAAMN CC(C)OC(=O)[C@@H]1CCCN1C(C)C 32136232 343098113 /nfs/dbraw/zinc/09/81/13/343098113.db2.gz GEZXXWSGDCCGQM-JTQLQIEISA-N 0 1 199.294 1.811 50 0 ADAAMN CCc1[nH+]ccn1[C@H](C)CC(=O)[O-] 32917829 343103935 /nfs/dbraw/zinc/10/39/35/343103935.db2.gz AQIAIZXWTVWAMO-SSDOTTSWSA-N 0 1 182.223 1.481 50 0 ADAAMN Cc1cccc2[nH]c(CN)nc12 33414697 343104662 /nfs/dbraw/zinc/10/46/62/343104662.db2.gz FWWGSHDHYQHMBR-UHFFFAOYSA-N 0 1 161.208 1.330 50 0 in-vitro ADAAMN Nc1n[nH]c(NC2CCCCC2)n1 34317370 343116383 /nfs/dbraw/zinc/11/63/83/343116383.db2.gz SXFVDYFLFNDXKC-UHFFFAOYSA-N 0 1 181.243 1.132 50 0 ADAAMN CN(C)[C@H]1CCCCO1 34612568 343123379 /nfs/dbraw/zinc/12/33/79/343123379.db2.gz JMVPFKZRJBWAEK-SSDOTTSWSA-N 0 1 129.203 1.075 50 0 ADAAMN CCCNC(=O)[C@@H](N)c1ccccc1 34679269 343124423 /nfs/dbraw/zinc/12/44/23/343124423.db2.gz YXBMGPJKBYDLAK-JTQLQIEISA-N 0 1 192.262 1.213 50 0 ADAAMN C[N@@H+](CCc1ccccc1)CC(=O)[O-] 35304233 343131924 /nfs/dbraw/zinc/13/19/24/343131924.db2.gz OHJCOAFODVIMEH-UHFFFAOYSA-N 0 1 193.246 1.246 50 0 ADAAMN Cc1ccn2c(N)cnc2c1 36221960 343141706 /nfs/dbraw/zinc/14/17/06/343141706.db2.gz ZUFUTRZMHBXGJJ-UHFFFAOYSA-N 0 1 147.181 1.225 50 0 ADAAMN Cc1cc(N)cn2ccnc12 36226195 343141752 /nfs/dbraw/zinc/14/17/52/343141752.db2.gz LGZGDXLLUJSZFJ-UHFFFAOYSA-N 0 1 147.181 1.225 50 0 in-vitro ADAAMN Cc1cnc(NC(C)C)c(N)c1 36226352 343142316 /nfs/dbraw/zinc/14/23/16/343142316.db2.gz IZKCUPYMFVIDEN-UHFFFAOYSA-N 0 1 165.240 1.793 50 0 ADAAMN Cc1nc(N2CCCC2)ccc1N 36250982 343142859 /nfs/dbraw/zinc/14/28/59/343142859.db2.gz AEEHRUNJAZPPDG-UHFFFAOYSA-N 0 1 177.251 1.572 50 0 in-vitro ADAAMN Cc1c(N)ccc2nccn12 36244815 343142873 /nfs/dbraw/zinc/14/28/73/343142873.db2.gz JTGICNYXZXTBJK-UHFFFAOYSA-N 0 1 147.181 1.225 50 0 ADAAMN Cc1ccc(S)c(N)c1 36378430 343144421 /nfs/dbraw/zinc/14/44/21/343144421.db2.gz QCLMTLDABHUUBC-UHFFFAOYSA-N 0 1 139.223 1.866 50 0 in-vitro ADAAMN Cc1[nH]nc2cc(O)ccc12 36377918 343144551 /nfs/dbraw/zinc/14/45/51/343144551.db2.gz WTNPPQUZRFSUQF-UHFFFAOYSA-N 0 1 148.165 1.577 50 0 in-vitro ADAAMN Cc1n[nH]c(C2CCC2)n1 36960681 343156441 /nfs/dbraw/zinc/15/64/41/343156441.db2.gz BCNYKEUFEDCKSW-UHFFFAOYSA-N 0 1 137.186 1.381 50 0 ADAAMN Cc1nnc(C2CCC2)[nH]1 36960681 343156443 /nfs/dbraw/zinc/15/64/43/343156443.db2.gz BCNYKEUFEDCKSW-UHFFFAOYSA-N 0 1 137.186 1.381 50 0 ADAAMN Cc1n[nH]c2cc(O)ccc12 36377918 343144550 /nfs/dbraw/zinc/14/45/50/343144550.db2.gz WTNPPQUZRFSUQF-UHFFFAOYSA-N 0 1 148.165 1.577 50 0 in-vitro ADAAMN Cc1cnc2c(c1)CCCN2 38478021 343188704 /nfs/dbraw/zinc/18/87/04/343188704.db2.gz VZADIUQKUVWTSR-UHFFFAOYSA-N 0 1 148.209 1.748 50 0 ADAAMN CC(C)c1cc(CO)n[nH]1 38220197 343185737 /nfs/dbraw/zinc/18/57/37/343185737.db2.gz UYBQFAYMQULYJO-UHFFFAOYSA-N 0 1 140.186 1.025 50 0 ADAAMN CCCC[C@](N)(CC)C(=O)OCC 39952006 343214434 /nfs/dbraw/zinc/21/44/34/343214434.db2.gz PUFPKUWTAGCFPT-SNVBAGLBSA-N 0 1 187.283 1.847 50 0 in-vitro ADAAMN C[N@H+]1CC[C@@H](n2cccc2C(=O)[O-])C1 42548842 343246086 /nfs/dbraw/zinc/24/60/86/343246086.db2.gz ZCRMWHQZYMAOPH-MRVPVSSYSA-N 0 1 194.234 1.063 50 0 ADAAMN Cc1n[nH]c(C=O)c1Br 49584961 343276193 /nfs/dbraw/zinc/27/61/93/343276193.db2.gz YZABISIVKAMWCV-UHFFFAOYSA-N 0 1 189.012 1.293 50 0 in-vitro ADAAMN CN(C)Cc1ccnc(Cl)c1 52709014 343306679 /nfs/dbraw/zinc/30/66/79/343306679.db2.gz WUIROYHMQHMUKH-UHFFFAOYSA-N 0 1 170.643 1.797 50 0 in-vitro ADAAMN Cc1c[nH+]c2ccc(C(=O)[O-])cn12 54159001 343318910 /nfs/dbraw/zinc/31/89/10/343318910.db2.gz MEJSFORMVIENMR-UHFFFAOYSA-N 0 1 176.175 1.341 50 0 ADAAMN Cc1csc([C@@H]2CNCCO2)n1 57217666 343336047 /nfs/dbraw/zinc/33/60/47/343336047.db2.gz CUCRHVGVBRIYEP-ZETCQYMHSA-N 0 1 184.264 1.112 50 0 in-vitro ADAAMN Cc1ccc(-n2cnnc2CN)cc1 56894971 343336093 /nfs/dbraw/zinc/33/60/93/343336093.db2.gz WWIFSEWRLZZMJQ-UHFFFAOYSA-N 0 1 188.234 1.034 50 0 ADAAMN Cc1cccc(-c2ncc(CO)[nH]2)c1 58824302 343341490 /nfs/dbraw/zinc/34/14/90/343341490.db2.gz WTNGDOUMMLLWOS-UHFFFAOYSA-N 0 1 188.230 1.877 50 0 ADAAMN CC(=O)Nc1ncc(Cl)cc1O 59633930 343346608 /nfs/dbraw/zinc/34/66/08/343346608.db2.gz HQWHGRJCYNSTHQ-UHFFFAOYSA-N 0 1 186.598 1.399 50 0 ADAAMN Cc1nc(CO)c2ccccn12 68593481 343412251 /nfs/dbraw/zinc/41/22/51/343412251.db2.gz ZBXAQBBZJMRXQE-UHFFFAOYSA-N 0 1 162.192 1.135 50 0 in-vitro ADAAMN CC(C)c1cc(=O)[n-]c(C(C)(C)[NH3+])n1 70948596 343543221 /nfs/dbraw/zinc/54/32/21/343543221.db2.gz OQHHOVZHHKOHHZ-UHFFFAOYSA-N 0 1 195.266 1.087 50 0 ADAAMN C[C@H](N)c1nccc(C(F)(F)F)n1 70947566 343543227 /nfs/dbraw/zinc/54/32/27/343543227.db2.gz DQJVBYWUPLZKPB-BYPYZUCNSA-N 0 1 191.156 1.515 50 0 ADAAMN CN1CCC[C@@H]1c1cc[nH]n1 72381246 343569909 /nfs/dbraw/zinc/56/99/09/343569909.db2.gz ZOTIXLBLJLFKBN-MRVPVSSYSA-N 0 1 151.213 1.176 50 0 ADAAMN CCn1c(N)nc2cc(CO)ccc21 88613694 343671862 /nfs/dbraw/zinc/67/18/62/343671862.db2.gz HONZTPAEKOEZSI-UHFFFAOYSA-N 0 1 191.234 1.131 50 0 in-vitro ADAAMN Cc1cccc2c(O)cc(=O)[nH]c12 95470199 343683865 /nfs/dbraw/zinc/68/38/65/343683865.db2.gz IAZOMMRNDCZSIM-UHFFFAOYSA-N 0 1 175.187 1.542 50 0 in-vitro ADAAMN CCn1cc([C@H]2CSCCN2)cn1 97054305 343702126 /nfs/dbraw/zinc/70/21/26/343702126.db2.gz ZEARRMCNCQDIJR-SECBINFHSA-N 0 1 197.307 1.281 50 0 ADAAMN Brc1nccc2[nH]cnc12 44137726 166009191 /nfs/dbraw/zinc/00/91/91/166009191.db2.gz BHRISABNDGCDRK-UHFFFAOYSA-N 0 1 198.023 1.720 50 0 in-vitro ADAAMN Brc1cccc2[nH]nnc12 26506837 166009249 /nfs/dbraw/zinc/00/92/49/166009249.db2.gz DNJANJSHTMOQOV-UHFFFAOYSA-N 0 1 198.023 1.720 50 0 in-vitro ADAAMN Brc1nnc2c[nH]ccc1-2 39262014 166009323 /nfs/dbraw/zinc/00/93/23/166009323.db2.gz ANQCOJNSEVIFFL-UHFFFAOYSA-N 0 1 198.023 1.720 50 0 in-vitro ADAAMN Brc1cncc2c1NCC2 88190034 166009388 /nfs/dbraw/zinc/00/93/88/166009388.db2.gz JJFKFGYOEUQPJC-UHFFFAOYSA-N 0 1 199.051 1.812 50 0 in-vitro ADAAMN Brc1cnc2c(c1)CNC2 82911681 166009589 /nfs/dbraw/zinc/00/95/89/166009589.db2.gz MEOZGVJCHUMHCL-UHFFFAOYSA-N 0 1 199.051 1.447 50 0 in-vitro ADAAMN Brc1cncc2nc[nH]c12 26459890 166010273 /nfs/dbraw/zinc/01/02/73/166010273.db2.gz UOGAFIAGSJONEX-UHFFFAOYSA-N 0 1 198.023 1.720 50 0 in-vitro ADAAMN Brc1cncc2[nH]cnc12 26459890 166010277 /nfs/dbraw/zinc/01/02/77/166010277.db2.gz UOGAFIAGSJONEX-UHFFFAOYSA-N 0 1 198.023 1.720 50 0 in-vitro ADAAMN Brc1cnc2[nH]cnc2n1 88189329 166010332 /nfs/dbraw/zinc/01/03/32/166010332.db2.gz GXPYKUNCAMSMDZ-UHFFFAOYSA-N 0 1 199.011 1.115 50 0 in-vitro ADAAMN C/C=C(\C)CN1CCOCC1 23550019 166059381 /nfs/dbraw/zinc/05/93/81/166059381.db2.gz UUFQPKBTNLIQQR-YCRREMRBSA-N 0 1 155.241 1.285 50 0 ADAAMN C1=C(N2CCOCC2)CCCC1 159833 166071229 /nfs/dbraw/zinc/07/12/29/166071229.db2.gz IIQFBBQJYPGOHJ-UHFFFAOYSA-N 0 1 167.252 1.777 50 0 in-vitro ADAAMN C1=C(N2CCOCC2)CCC1 391801 166072746 /nfs/dbraw/zinc/07/27/46/166072746.db2.gz VAPOFMGACKUWCI-UHFFFAOYSA-N 0 1 153.225 1.386 50 0 in-vitro ADAAMN C1=CCC23CC=CCC2(C1)N3 4831029 166073464 /nfs/dbraw/zinc/07/34/64/166073464.db2.gz DUYZYBHSKXBARX-UHFFFAOYSA-N 0 1 147.221 1.767 50 0 ADAAMN C1=C(c2cccnc2)NCC1 100079004 166074035 /nfs/dbraw/zinc/07/40/35/166074035.db2.gz VSECEWAIAJHRGJ-UHFFFAOYSA-N 0 1 146.193 1.416 50 0 ADAAMN C1=NCc2ccccc21 100074310 166081145 /nfs/dbraw/zinc/08/11/45/166081145.db2.gz LFHLEABTNIQIQO-UHFFFAOYSA-N 0 1 117.151 1.619 50 0 in-vitro ADAAMN C1CC1c1n[nH]c(C2CC2)n1 19305134 166085003 /nfs/dbraw/zinc/08/50/03/166085003.db2.gz MJQMXMPFQBZROO-UHFFFAOYSA-N 0 1 149.197 1.560 50 0 ADAAMN C1CCC2=C(C1)C[C@@H]1N[C@@H]1C2 45069419 166090392 /nfs/dbraw/zinc/09/03/92/166090392.db2.gz PIOHIXVHUAIZEO-AOOOYVTPSA-N 0 1 149.237 1.991 50 0 ADAAMN C=Cc1nc(C)c(C(C)=O)[nH]1 20283430 166224827 /nfs/dbraw/zinc/22/48/27/166224827.db2.gz QKFNEZWKQZMBEM-UHFFFAOYSA-N 0 1 150.181 1.564 50 0 in-vitro ADAAMN CC(=O)C=C(O)C(C)(C)C 4807339 166236965 /nfs/dbraw/zinc/23/69/65/166236965.db2.gz LCLCVVVHIPPHCG-UHFFFAOYSA-N 0 1 142.198 1.581 50 0 in-vitro ADAAMN CC(O)=CC(=O)OC1CCCCC1 1687994 166238328 /nfs/dbraw/zinc/23/83/28/166238328.db2.gz GJOSRMAVDXJBCZ-UHFFFAOYSA-N 0 1 184.235 1.841 50 0 ADAAMN CC(=O)C=C(O)C1(C)CC1 87364765 166239028 /nfs/dbraw/zinc/23/90/28/166239028.db2.gz TVMNZCFYXCOIGC-UHFFFAOYSA-N 0 1 140.182 1.335 50 0 in-vitro ADAAMN CC(=O)CC(=O)OC(C)(C)C 1675679 166239114 /nfs/dbraw/zinc/23/91/14/166239114.db2.gz JKUYRAMKJLMYLO-UHFFFAOYSA-N 0 1 158.197 1.307 50 0 in-vitro ADAAMN CC(O)=CC(=O)OCCC(C)C 1850874 166239181 /nfs/dbraw/zinc/23/91/81/166239181.db2.gz XHRGPLDMNNGHCX-UHFFFAOYSA-N 0 1 172.224 1.555 50 0 endogenous,in-man ADAAMN CC(=O)C=C(O)C1CCC1 72194354 166239245 /nfs/dbraw/zinc/23/92/45/166239245.db2.gz HKRKQPSKAPDZLT-UHFFFAOYSA-N 0 1 140.182 1.335 50 0 in-vitro ADAAMN CC(O)=CC(=O)OCC(C)C 2522787 166239297 /nfs/dbraw/zinc/23/92/97/166239297.db2.gz ZYXNLVMBIHVDRH-UHFFFAOYSA-N 0 1 158.197 1.165 50 0 endogenous,in-man ADAAMN CC(=O)C=C(O)C(C)C 3848396 166239527 /nfs/dbraw/zinc/23/95/27/166239527.db2.gz KHZGUWAFFHXZLC-UHFFFAOYSA-N 0 1 128.171 1.191 50 0 in-vitro ADAAMN CC(=O)C=C(O)Cc1ccccc1 6662266 166239679 /nfs/dbraw/zinc/23/96/79/166239679.db2.gz NROOHYGFTHTDFF-UHFFFAOYSA-N 0 1 176.215 1.777 50 0 ADAAMN CC(=O)C=C(O)CC(C)C 4262605 166239813 /nfs/dbraw/zinc/23/98/13/166239813.db2.gz IGMOYJSFRIASIE-UHFFFAOYSA-N 0 1 142.198 1.581 50 0 ADAAMN CC(=O)CCN1CCSCC1 50133042 166241559 /nfs/dbraw/zinc/24/15/59/166241559.db2.gz WJPQVXZGDSEHSE-UHFFFAOYSA-N 0 1 173.281 1.014 50 0 ADAAMN CC(=O)CN1CCCCC1 1646652 166244344 /nfs/dbraw/zinc/24/43/44/166244344.db2.gz WAPBWMNFSOOTGB-UHFFFAOYSA-N 0 1 141.214 1.061 50 0 in-vitro ADAAMN CC(=O)[C@@H](N)Cc1ccccc1 5883734 166298409 /nfs/dbraw/zinc/29/84/09/166298409.db2.gz RTUDQBPZFFIRAD-JTQLQIEISA-N 0 1 163.220 1.145 50 0 in-vitro ADAAMN CC(O)=C1C[C@@H](C(C)C)CC1=O 43763635 166300644 /nfs/dbraw/zinc/30/06/44/166300644.db2.gz XTJOBPYMNBWTGL-BDAKNGLRSA-N 0 1 168.236 1.827 50 0 ADAAMN CC(=O)[C@H](N)Cc1ccccc1 1570964 166308697 /nfs/dbraw/zinc/30/86/97/166308697.db2.gz RTUDQBPZFFIRAD-SNVBAGLBSA-N 0 1 163.220 1.145 50 0 in-vitro ADAAMN CC(O)=C1C[C@@H](C(C)C)CC1=O 43763634 166311707 /nfs/dbraw/zinc/31/17/07/166311707.db2.gz XTJOBPYMNBWTGL-RKDXNWHRSA-N 0 1 168.236 1.827 50 0 ADAAMN CC(=O)c1c(C)n[nH]c1C(F)(F)F 4955344 166314210 /nfs/dbraw/zinc/31/42/10/166314210.db2.gz ZIEZFONSWLOQBN-UHFFFAOYSA-N 0 1 192.140 1.940 50 0 ADAAMN CC(=O)c1cc(C(F)(F)F)n[nH]1 82398048 166315590 /nfs/dbraw/zinc/31/55/90/166315590.db2.gz ZCINKELYVYKGIL-UHFFFAOYSA-N 0 1 178.113 1.631 50 0 ADAAMN CC(=O)c1c(O)cc(F)cc1F 72287040 166316600 /nfs/dbraw/zinc/31/66/00/166316600.db2.gz SEZJLXWFVFPASJ-UHFFFAOYSA-N 0 1 172.130 1.873 50 0 in-vitro ADAAMN CC(=O)c1ccc(O)cc1F 157340 166323716 /nfs/dbraw/zinc/32/37/16/166323716.db2.gz ZCZIRBNZMFUCOH-UHFFFAOYSA-N 0 1 154.140 1.734 50 0 in-vitro ADAAMN CC(=O)c1ccc(F)c(F)c1O 35923576 166325281 /nfs/dbraw/zinc/32/52/81/166325281.db2.gz NGHOATHDUMGWQN-UHFFFAOYSA-N 0 1 172.130 1.873 50 0 ADAAMN CC(=O)c1ccc(CN(C)C)cc1 33487224 166325578 /nfs/dbraw/zinc/32/55/78/166325578.db2.gz QVUOUGMOYJKOPL-UHFFFAOYSA-N 0 1 177.247 1.951 50 0 in-vitro ADAAMN CC(=O)c1ccc(F)c(O)c1F 39128310 166326222 /nfs/dbraw/zinc/32/62/22/166326222.db2.gz MLLPYLDZFBDNON-UHFFFAOYSA-N 0 1 172.130 1.873 50 0 ADAAMN CC(=O)c1cccc(CN(C)C)c1 75844362 166326868 /nfs/dbraw/zinc/32/68/68/166326868.db2.gz ICRBYQVYMPFREK-UHFFFAOYSA-N 0 1 177.247 1.951 50 0 ADAAMN CC(=O)c1cccc2cn[nH]c12 36533314 166326946 /nfs/dbraw/zinc/32/69/46/166326946.db2.gz BTLVDERQIQFTRL-UHFFFAOYSA-N 0 1 160.176 1.766 50 0 in-vitro ADAAMN CC(=O)c1cccc2nc[nH]c12 82850177 166327668 /nfs/dbraw/zinc/32/76/68/166327668.db2.gz HQWFHRRBDCBYQS-UHFFFAOYSA-N 0 1 160.176 1.766 50 0 ADAAMN CC(=O)c1cccc2n[nH]cc12 36533310 166328620 /nfs/dbraw/zinc/32/86/20/166328620.db2.gz KNEPJECVXQDROO-UHFFFAOYSA-N 0 1 160.176 1.766 50 0 in-vitro ADAAMN CC(=O)c1n[nH]c2ncccc12 80443648 166333256 /nfs/dbraw/zinc/33/32/56/166333256.db2.gz RWGVRVNZMKAADM-UHFFFAOYSA-N 0 1 161.164 1.161 50 0 in-vitro ADAAMN CC(=O)c1nc2ccc(F)cc2[nH]1 14988354 166333799 /nfs/dbraw/zinc/33/37/99/166333799.db2.gz HKXGXGVWIPRDEP-UHFFFAOYSA-N 0 1 178.166 1.905 50 0 in-vitro ADAAMN CC(=O)c1[nH]c(C)nc1C 39383418 166334014 /nfs/dbraw/zinc/33/40/14/166334014.db2.gz HEUBFSYOZRPRTD-UHFFFAOYSA-N 0 1 138.170 1.229 50 0 ADAAMN CC(=O)c1nn(C(C)(C)C)cc1O 66054553 166334795 /nfs/dbraw/zinc/33/47/95/166334795.db2.gz PRYVLCUXMUSTBM-UHFFFAOYSA-N 0 1 182.223 1.546 50 0 in-vitro ADAAMN CC(C)(C)C(F)(F)CN 107258012 166347719 /nfs/dbraw/zinc/34/77/19/166347719.db2.gz OFSKHYWHXLXZQY-UHFFFAOYSA-N 0 1 137.173 1.627 50 0 ADAAMN CC(C)(C)N1CCC(=O)CC1 2004000 166359157 /nfs/dbraw/zinc/35/91/57/166359157.db2.gz NKPMJJGLSFUOPK-UHFFFAOYSA-N 0 1 155.241 1.450 50 0 in-vitro ADAAMN CC(C)(C)[N@H+]1CC[C@@](F)(C(=O)[O-])C1 238852902 166359248 /nfs/dbraw/zinc/35/92/48/166359248.db2.gz HTJRNQRRBYYVGF-VIFPVBQESA-N 0 1 189.230 1.284 50 0 in-vitro ADAAMN CC(C)(C)[N@H+]1CC[C@](F)(C(=O)[O-])C1 238852901 166359894 /nfs/dbraw/zinc/35/98/94/166359894.db2.gz HTJRNQRRBYYVGF-SECBINFHSA-N 0 1 189.230 1.284 50 0 in-vitro ADAAMN CC(C)(C)NC(=O)C(F)(F)F 372292 166360920 /nfs/dbraw/zinc/36/09/20/166360920.db2.gz MMQPTWDSLZDCBY-UHFFFAOYSA-N 0 1 169.146 1.463 50 0 ADAAMN CC(C)(C)Nc1cc(C(=O)[O-])cc[nH+]1 19844565 166364420 /nfs/dbraw/zinc/36/44/20/166364420.db2.gz UJQVMCGFDOWHHJ-UHFFFAOYSA-N 0 1 194.234 1.990 50 0 ADAAMN CC(C)(C)OC(=O)C(C)(C)N 58436747 166367737 /nfs/dbraw/zinc/36/77/37/166367737.db2.gz LSVYCJILORYVCD-UHFFFAOYSA-N 0 1 159.229 1.065 50 0 in-vitro ADAAMN CC(C)(C)OC(=O)C=C(O)C1CC1 38282511 166367957 /nfs/dbraw/zinc/36/79/57/166367957.db2.gz CXPRGLWJJQBWRS-UHFFFAOYSA-N 0 1 184.235 1.697 50 0 in-vitro ADAAMN CC(C)(C)OC(=O)C1(N)CCCC1 34239499 166368066 /nfs/dbraw/zinc/36/80/66/166368066.db2.gz KTYIEPAXQWLADO-UHFFFAOYSA-N 0 1 185.267 1.600 50 0 ADAAMN CC(C)(C)OC(=O)C1(N)CCCCC1 37729896 166368548 /nfs/dbraw/zinc/36/85/48/166368548.db2.gz JGQSREKJPFNXQH-UHFFFAOYSA-N 0 1 199.294 1.990 50 0 ADAAMN CC(C)(C)OC(=O)[C@@]1(C)CCCN1 70618292 166370314 /nfs/dbraw/zinc/37/03/14/166370314.db2.gz WAOBLRSJQYXNJU-SNVBAGLBSA-N 0 1 185.267 1.470 50 0 ADAAMN CC(C)(C)OC(=O)[C@@H]1CCCN1 4899452 166370373 /nfs/dbraw/zinc/37/03/73/166370373.db2.gz XJJBXZIKXFOMLP-ZETCQYMHSA-N 0 1 171.240 1.080 50 0 in-vitro ADAAMN CC(C)(C)OC(=O)NCc1cnc[nH]1 78218831 166370619 /nfs/dbraw/zinc/37/06/19/166370619.db2.gz LPSSRLZXGGVUQS-UHFFFAOYSA-N 0 1 197.238 1.434 50 0 ADAAMN CC(C)(C)OC(=O)Nc1c[nH]nn1 95347535 166371133 /nfs/dbraw/zinc/37/11/33/166371133.db2.gz UUUQDHUJWVLANT-UHFFFAOYSA-N 0 1 184.199 1.152 50 0 in-vitro ADAAMN CC(C)(C)OC(=O)[C@H]1CCCN1 156852 166371738 /nfs/dbraw/zinc/37/17/38/166371738.db2.gz XJJBXZIKXFOMLP-SSDOTTSWSA-N 0 1 171.240 1.080 50 0 in-vitro ADAAMN CC(C)(C)OCc1cc(CN)no1 52629693 166374444 /nfs/dbraw/zinc/37/44/44/166374444.db2.gz SWXTYDZWGDJROQ-UHFFFAOYSA-N 0 1 184.239 1.448 50 0 in-vitro ADAAMN CC(C)(C)[C@@H](N)c1ncccn1 52231936 166376083 /nfs/dbraw/zinc/37/60/83/166376083.db2.gz ILZIFTUNFIBPMJ-ZETCQYMHSA-N 0 1 165.240 1.523 50 0 ADAAMN CC(C)(C)[C@H](N)c1ncccn1 52231932 166379090 /nfs/dbraw/zinc/37/90/90/166379090.db2.gz ILZIFTUNFIBPMJ-SSDOTTSWSA-N 0 1 165.240 1.523 50 0 ADAAMN CC(C)(C)c1nc[nH]c1C=O 39062176 166381345 /nfs/dbraw/zinc/38/13/45/166381345.db2.gz FSTXHTKEZGSDNN-UHFFFAOYSA-N 0 1 152.197 1.520 50 0 ADAAMN CC(C)(C)c1cc(CN)on1 69970159 166382703 /nfs/dbraw/zinc/38/27/03/166382703.db2.gz RVDSUZZDSIKIBX-UHFFFAOYSA-N 0 1 154.213 1.431 50 0 ADAAMN CC(C)(C)c1cc(CN)no1 57476745 166383923 /nfs/dbraw/zinc/38/39/23/166383923.db2.gz YAMMAECNHGLFOL-UHFFFAOYSA-N 0 1 154.213 1.431 50 0 ADAAMN CC(C)(C)c1cc(C=O)n[nH]1 19091027 166384417 /nfs/dbraw/zinc/38/44/17/166384417.db2.gz UPKIRZZYJRVBSJ-UHFFFAOYSA-N 0 1 152.197 1.520 50 0 in-vitro ADAAMN CC(C)(C)c1cc(CO)n[nH]1 66111341 166384592 /nfs/dbraw/zinc/38/45/92/166384592.db2.gz OVMCPPKASCKUNI-UHFFFAOYSA-N 0 1 154.213 1.200 50 0 ADAAMN CC(C)(C)c1csc(CN)n1 3710559 166385358 /nfs/dbraw/zinc/38/53/58/166385358.db2.gz COFQRTLOIPDNTM-UHFFFAOYSA-N 0 1 170.281 1.899 50 0 ADAAMN CC(C)(C)c1ccc2c(N)[nH]nc2n1 13722203 166385669 /nfs/dbraw/zinc/38/56/69/166385669.db2.gz RJHFLZIAJNHHMD-UHFFFAOYSA-N 0 1 190.250 1.838 50 0 in-vitro ADAAMN CC(C)(C)c1nc(C(C)(C)N)no1 36764594 166385984 /nfs/dbraw/zinc/38/59/84/166385984.db2.gz YTPVZLOKGXCLID-UHFFFAOYSA-N 0 1 183.255 1.561 50 0 in-vitro ADAAMN CC(C)(C)c1ncc2c(n1)CNC2 42784266 166389345 /nfs/dbraw/zinc/38/93/45/166389345.db2.gz UVBVWJJOYADHPX-UHFFFAOYSA-N 0 1 177.251 1.377 50 0 ADAAMN CC(C)(C)c1ncc(CO)[nH]1 39236931 166389888 /nfs/dbraw/zinc/38/98/88/166389888.db2.gz UPXKPKGRBQIARE-UHFFFAOYSA-N 0 1 154.213 1.200 50 0 ADAAMN CC(C)(C)c1nc[nH]n1 34741413 166390284 /nfs/dbraw/zinc/39/02/84/166390284.db2.gz OKQVUMMFRMUJMX-UHFFFAOYSA-N 0 1 125.175 1.102 50 0 in-vitro ADAAMN CC(C)(C)n1ccnc1CN 75844842 166391482 /nfs/dbraw/zinc/39/14/82/166391482.db2.gz IXNIHKOBAOPODP-UHFFFAOYSA-N 0 1 153.229 1.097 50 0 ADAAMN CC(C)(N)C(=O)c1ccccc1 58327384 166399089 /nfs/dbraw/zinc/39/90/89/166399089.db2.gz VCYOVIPBNXUODX-UHFFFAOYSA-N 0 1 163.220 1.607 50 0 ADAAMN CC(C)=CN1CCOCC1 100134331 166421418 /nfs/dbraw/zinc/42/14/18/166421418.db2.gz RSEUOMWVYSLIKM-UHFFFAOYSA-N 0 1 141.214 1.242 50 0 ADAAMN CC(C)OC(=O)[C@H]1CCCN1C(C)C 32136233 166553656 /nfs/dbraw/zinc/55/36/56/166553656.db2.gz GEZXXWSGDCCGQM-SNVBAGLBSA-N 0 1 199.294 1.811 50 0 ADAAMN CC(C)c1cc(CN)no1 19093306 166627063 /nfs/dbraw/zinc/62/70/63/166627063.db2.gz MSEXFKQRZBKWIM-UHFFFAOYSA-N 0 1 140.186 1.257 50 0 in-vitro ADAAMN CCCCC(O)=CC(C)=O 4552334 166842158 /nfs/dbraw/zinc/84/21/58/166842158.db2.gz GJYXGIIWJFZCLN-UHFFFAOYSA-N 0 1 142.198 1.725 50 0 in-vitro ADAAMN CCC[N@H+]1CCCC[C@@H]1C(=O)[O-] 21952186 166962957 /nfs/dbraw/zinc/96/29/57/166962957.db2.gz LHQWZZQCEJHGMZ-MRVPVSSYSA-N 0 1 171.240 1.336 50 0 in-vitro ADAAMN CCCN[C@H]1C(=O)Nc2ccccc21 100643036 167003644 /nfs/dbraw/zinc/00/36/44/167003644.db2.gz IYBZFUAHHZTKDG-SNVBAGLBSA-N 0 1 190.246 1.679 50 0 ADAAMN CCCNc1ncnc2[nH]cnc12 2719604 167007652 /nfs/dbraw/zinc/00/76/52/167007652.db2.gz CIAUYDNALIJKPK-UHFFFAOYSA-N 0 1 177.211 1.175 50 0 ADAAMN CCCOc1cccnc1C(=N)N 71186692 167020713 /nfs/dbraw/zinc/02/07/13/167020713.db2.gz MNVAXDFPFGLGBP-UHFFFAOYSA-N 0 1 179.223 1.154 50 0 ADAAMN CCCOc1ncnc2nc[nH]c12 1718421 167022564 /nfs/dbraw/zinc/02/25/64/167022564.db2.gz UQQKEKTYLCCYSN-UHFFFAOYSA-N 0 1 178.195 1.142 50 0 ADAAMN CCCSc1nc(N)cc(N)n1 40414828 167026674 /nfs/dbraw/zinc/02/66/74/167026674.db2.gz ZYYJYFOZONDZCB-UHFFFAOYSA-N 0 1 184.268 1.143 50 0 ADAAMN CCCSc1nnc(CC)[nH]1 65592298 167027973 /nfs/dbraw/zinc/02/79/73/167027973.db2.gz IWBGJPIGQVXMCB-UHFFFAOYSA-N 0 1 171.269 1.869 50 0 ADAAMN CCCSc1nc(CC)n[nH]1 65592298 167027975 /nfs/dbraw/zinc/02/79/75/167027975.db2.gz IWBGJPIGQVXMCB-UHFFFAOYSA-N 0 1 171.269 1.869 50 0 ADAAMN CCC[C@@H](C)OC(=O)C=C(C)O 2522816 167034954 /nfs/dbraw/zinc/03/49/54/167034954.db2.gz WWEDSTVSBCEXAD-MRVPVSSYSA-N 0 1 172.224 1.697 50 0 ADAAMN CCC[C@@H](N)C(=O)c1ccccc1 6381184 167044492 /nfs/dbraw/zinc/04/44/92/167044492.db2.gz AHHLVTFOIFDGKS-SNVBAGLBSA-N 0 1 177.247 1.997 50 0 ADAAMN CCC[C@@]1(C(=O)OCC)CCCN1 98095742 167058945 /nfs/dbraw/zinc/05/89/45/167058945.db2.gz JEQJDYPGCNMRRC-JTQLQIEISA-N 0 1 185.267 1.472 50 0 in-vitro ADAAMN CCC[C@@]1(C(=O)OC)CCCN1 204355017 167059147 /nfs/dbraw/zinc/05/91/47/167059147.db2.gz GNAGNRYPVFRSKN-VIFPVBQESA-N 0 1 171.240 1.082 50 0 ADAAMN CCC[C@H](C)OC(=O)C=C(C)O 139269274 167074718 /nfs/dbraw/zinc/07/47/18/167074718.db2.gz WWEDSTVSBCEXAD-QMMMGPOBSA-N 0 1 172.224 1.697 50 0 ADAAMN CCC[C@H](N)C(=O)c1ccccc1 1684350 167080312 /nfs/dbraw/zinc/08/03/12/167080312.db2.gz AHHLVTFOIFDGKS-JTQLQIEISA-N 0 1 177.247 1.997 50 0 ADAAMN CCC[C@]1(C(=O)OCC)CCCN1 98095741 167096091 /nfs/dbraw/zinc/09/60/91/167096091.db2.gz JEQJDYPGCNMRRC-SNVBAGLBSA-N 0 1 185.267 1.472 50 0 in-vitro ADAAMN CCC[C@]1(C(=O)OC)CCCN1 216625430 167097227 /nfs/dbraw/zinc/09/72/27/167097227.db2.gz GNAGNRYPVFRSKN-SECBINFHSA-N 0 1 171.240 1.082 50 0 ADAAMN CCCc1nc[nH]c1C=O 34087376 167097307 /nfs/dbraw/zinc/09/73/07/167097307.db2.gz AYSGWEZTYITIHQ-UHFFFAOYSA-N 0 1 138.170 1.175 50 0 ADAAMN CCCc1cc(CN(C)C)[nH]n1 6265457 167099368 /nfs/dbraw/zinc/09/93/68/167099368.db2.gz YTEVULOLCOJFIQ-UHFFFAOYSA-N 0 1 167.256 1.424 50 0 ADAAMN CCCc1cc(CN)on1 4384416 167100801 /nfs/dbraw/zinc/10/08/01/167100801.db2.gz TZCRWPITAFJCIG-UHFFFAOYSA-N 0 1 140.186 1.086 50 0 in-vitro ADAAMN CCCc1[nH]nc(C)c1C(=O)OCC 38580614 167106067 /nfs/dbraw/zinc/10/60/67/167106067.db2.gz YOJNGMXAQBWTRK-UHFFFAOYSA-N 0 1 196.250 1.847 50 0 ADAAMN CCCc1ccnc(N)c1 2582067 167107131 /nfs/dbraw/zinc/10/71/31/167107131.db2.gz CGGOAYCJQTWSOI-UHFFFAOYSA-N 0 1 136.198 1.616 50 0 in-vitro ADAAMN CCCc1nc(C)n[nH]1 36960619 167109384 /nfs/dbraw/zinc/10/93/84/167109384.db2.gz PLSXIQIFBAFZGG-UHFFFAOYSA-N 0 1 125.175 1.066 50 0 in-vitro ADAAMN CCCc1nc(C(C)(C)N)no1 36763301 167109977 /nfs/dbraw/zinc/10/99/77/167109977.db2.gz XCOKVKFVJAASPU-UHFFFAOYSA-N 0 1 169.228 1.216 50 0 in-vitro ADAAMN CCCc1nnsc1[C@H](C)N 83592785 167114275 /nfs/dbraw/zinc/11/42/75/167114275.db2.gz MOUGZCGEIYYXDJ-YFKPBYRVSA-N 0 1 171.269 1.510 50 0 ADAAMN CCCc1nnsc1[C@@H](C)N 83592782 167115101 /nfs/dbraw/zinc/11/51/01/167115101.db2.gz MOUGZCGEIYYXDJ-RXMQYKEDSA-N 0 1 171.269 1.510 50 0 ADAAMN CC[N@@H+](C)[C@@H](C(=O)[O-])c1ccccc1 37079062 167143574 /nfs/dbraw/zinc/14/35/74/167143574.db2.gz ZJVJPPNOQCMEPI-SNVBAGLBSA-N 0 1 193.246 1.764 50 0 in-vitro ADAAMN CC[N@@H+](C)[C@H](C(=O)[O-])c1ccccc1 37079061 167144296 /nfs/dbraw/zinc/14/42/96/167144296.db2.gz ZJVJPPNOQCMEPI-JTQLQIEISA-N 0 1 193.246 1.764 50 0 in-vitro ADAAMN CCN(CC(=O)OC)C1CCCC1 35772895 167156906 /nfs/dbraw/zinc/15/69/06/167156906.db2.gz GDBTYWZSVXHNRB-UHFFFAOYSA-N 0 1 185.267 1.424 50 0 ADAAMN CCN(CC(=O)OC)C1CCCCC1 20361086 167158858 /nfs/dbraw/zinc/15/88/58/167158858.db2.gz MCOAVCWVFNYHBG-UHFFFAOYSA-N 0 1 199.294 1.814 50 0 ADAAMN CCN(CC)C(=O)CN(CC)C1CC1 89967633 167160856 /nfs/dbraw/zinc/16/08/56/167160856.db2.gz PXIBPVPFVQJFLK-UHFFFAOYSA-N 0 1 198.310 1.339 50 0 ADAAMN CCN(CC)Cc1csc(CN)n1 32009817 167169527 /nfs/dbraw/zinc/16/95/27/167169527.db2.gz XPVCMQHQCIJLMF-UHFFFAOYSA-N 0 1 199.323 1.444 50 0 ADAAMN CC[NH+](CC)Cc1ncccc1[O-] 393628 167170709 /nfs/dbraw/zinc/17/07/09/167170709.db2.gz HYVKRYYPFVVIMN-UHFFFAOYSA-N 0 1 180.251 1.629 50 0 in-vitro ADAAMN CCN(CC)Cc1ccnn1CC 95453793 167171080 /nfs/dbraw/zinc/17/10/80/167171080.db2.gz VGFCLSLKFMKXBZ-UHFFFAOYSA-N 0 1 181.283 1.745 50 0 ADAAMN CCN(CC)c1cc(C(=O)[O-])cc[nH+]1 19844562 167172413 /nfs/dbraw/zinc/17/24/13/167172413.db2.gz FKICYVIPSOAKAW-UHFFFAOYSA-N 0 1 194.234 1.626 50 0 ADAAMN CCN(CC)c1ncc2nc[nH]c2n1 95644296 167176241 /nfs/dbraw/zinc/17/62/41/167176241.db2.gz AEKLNDWDOJGCQM-UHFFFAOYSA-N 0 1 191.238 1.199 50 0 in-vitro ADAAMN CCN1CCC(=O)[C@@H](C)[C@@H]1C 4343747 167197874 /nfs/dbraw/zinc/19/78/74/167197874.db2.gz RRUBGQWCJKNSGN-YUMQZZPRSA-N 0 1 155.241 1.306 50 0 ADAAMN CCN1CCC(=O)[C@H](C)[C@H]1C 239403284 167198237 /nfs/dbraw/zinc/19/82/37/167198237.db2.gz RRUBGQWCJKNSGN-HTQZYQBOSA-N 0 1 155.241 1.306 50 0 ADAAMN CCN1CCC(=O)C[C@H]1C 49708955 167198275 /nfs/dbraw/zinc/19/82/75/167198275.db2.gz XTKSUNDTBJILLT-SSDOTTSWSA-N 0 1 141.214 1.060 50 0 in-vitro ADAAMN CCN1CCC(=O)[C@@H](C)[C@H]1C 239403285 167199150 /nfs/dbraw/zinc/19/91/50/167199150.db2.gz RRUBGQWCJKNSGN-JGVFFNPUSA-N 0 1 155.241 1.306 50 0 ADAAMN CCN1CCC(=O)C[C@@H]1C 49708954 167199644 /nfs/dbraw/zinc/19/96/44/167199644.db2.gz XTKSUNDTBJILLT-ZETCQYMHSA-N 0 1 141.214 1.060 50 0 in-vitro ADAAMN CCN1CCC(=O)[C@H](C)[C@@H]1C 1296039 167199755 /nfs/dbraw/zinc/19/97/55/167199755.db2.gz RRUBGQWCJKNSGN-SFYZADRCSA-N 0 1 155.241 1.306 50 0 ADAAMN CC[N@H+]1CCC[C@@H](CC(=O)[O-])C1 42784348 167204156 /nfs/dbraw/zinc/20/41/56/167204156.db2.gz RUGIGIGUQLTGGH-QMMMGPOBSA-N 0 1 171.240 1.193 50 0 ADAAMN CC[N@H+]1CCC[C@H](CC(=O)[O-])C1 42784347 167207185 /nfs/dbraw/zinc/20/71/85/167207185.db2.gz RUGIGIGUQLTGGH-MRVPVSSYSA-N 0 1 171.240 1.193 50 0 ADAAMN CC[N@H+]1CCC[C@@](C)(C(=O)[O-])C1 15635634 167208412 /nfs/dbraw/zinc/20/84/12/167208412.db2.gz XRUYERPASDPHOS-SECBINFHSA-N 0 1 171.240 1.193 50 0 in-vitro ADAAMN CCN1CCN(Cc2ccoc2)CC1 19536300 167211327 /nfs/dbraw/zinc/21/13/27/167211327.db2.gz GBNIPRZPSVVWGI-UHFFFAOYSA-N 0 1 194.278 1.417 50 0 ADAAMN CCN1CCN(Cc2ccco2)CC1 19537026 167214305 /nfs/dbraw/zinc/21/43/05/167214305.db2.gz LXMLTBJLKMHORK-UHFFFAOYSA-N 0 1 194.278 1.417 50 0 ADAAMN CCN1C[C@@H](C)C(=O)C[C@@H]1C 4753664 167222956 /nfs/dbraw/zinc/22/29/56/167222956.db2.gz NIJTYYIKYWTEQR-SFYZADRCSA-N 0 1 155.241 1.306 50 0 ADAAMN CCN1CCc2nc(N)sc2C1 19831662 167223009 /nfs/dbraw/zinc/22/30/09/167223009.db2.gz MSKNCRMLUUGTDB-UHFFFAOYSA-N 0 1 183.280 1.103 50 0 in-vitro ADAAMN CCN1C[C@H](C)C(=O)C[C@@H]1C 4753662 167229196 /nfs/dbraw/zinc/22/91/96/167229196.db2.gz NIJTYYIKYWTEQR-YUMQZZPRSA-N 0 1 155.241 1.306 50 0 ADAAMN CCN1N=C(c2ccccc2)CC1=O 41043073 167230885 /nfs/dbraw/zinc/23/08/85/167230885.db2.gz KIFRCZFHFNZPRH-UHFFFAOYSA-N 0 1 188.230 1.643 50 0 in-vitro ADAAMN CCNC(=O)c1n[nH]c2ccccc12 33026384 167255922 /nfs/dbraw/zinc/25/59/22/167255922.db2.gz KLARRAZTLAHUBT-UHFFFAOYSA-N 0 1 189.218 1.313 50 0 ADAAMN CCNCc1nccs1 4298827 167277274 /nfs/dbraw/zinc/27/72/74/167277274.db2.gz ICZJAGGKGHNBQO-UHFFFAOYSA-N 0 1 142.227 1.253 50 0 in-vitro ADAAMN CCNCc1cscn1 34924891 167277377 /nfs/dbraw/zinc/27/73/77/167277377.db2.gz WYNIMTCZOHISPQ-UHFFFAOYSA-N 0 1 142.227 1.253 50 0 ADAAMN CCNc1cccc(C)n1 5312189 167309780 /nfs/dbraw/zinc/30/97/80/167309780.db2.gz ZUCJRARGRJUOMC-UHFFFAOYSA-N 0 1 136.198 1.822 50 0 ADAAMN CCN1CCN(C(=O)C=C(C)C)CC1 58308862 167209154 /nfs/dbraw/zinc/20/91/54/167209154.db2.gz QLWSFTWSJBBZOE-UHFFFAOYSA-N 0 1 196.294 1.117 50 0 ADAAMN CC[N@H+]1CCC[C@](C)(C(=O)[O-])C1 15635636 167209322 /nfs/dbraw/zinc/20/93/22/167209322.db2.gz XRUYERPASDPHOS-VIFPVBQESA-N 0 1 171.240 1.193 50 0 in-vitro ADAAMN CCNc1ncc(C)cc1N 36226354 167314894 /nfs/dbraw/zinc/31/48/94/167314894.db2.gz MQXQBHCXJHLLJE-UHFFFAOYSA-N 0 1 151.213 1.404 50 0 ADAAMN CCOC(=O)C=C(C)O 101234213 167316563 /nfs/dbraw/zinc/31/65/63/167316563.db2.gz ROBJRQHNPKJRFH-SNAWJCMRSA-N 0 1 130.143 1.011 50 0 ADAAMN CCOC(=O)C=C(C)O 100073285 167316577 /nfs/dbraw/zinc/31/65/77/167316577.db2.gz ROBJRQHNPKJRFH-PLNGDYQASA-N 0 1 130.143 1.011 50 0 ADAAMN CCOC(=O)C(=O)c1ccc(O)cc1 14504214 167322990 /nfs/dbraw/zinc/32/29/90/167322990.db2.gz DZSXZYDBNQVSMU-UHFFFAOYSA-N 0 1 194.186 1.138 50 0 ADAAMN CCOC(=O)C(N)(CC)CC 1605249 167325062 /nfs/dbraw/zinc/32/50/62/167325062.db2.gz YMIUIXFNNAURHO-UHFFFAOYSA-N 0 1 159.229 1.067 50 0 in-vitro ADAAMN CCOC(=O)C1(N)CCCCC1 1700230 167325212 /nfs/dbraw/zinc/32/52/12/167325212.db2.gz KUAFMPWKUNNUEC-UHFFFAOYSA-N 0 1 171.240 1.211 50 0 in-vitro ADAAMN CCOC(=O)C=C(O)CC1CC1 71619082 167326059 /nfs/dbraw/zinc/32/60/59/167326059.db2.gz CIAYBTYUFUUVDE-UHFFFAOYSA-N 0 1 170.208 1.309 50 0 in-vitro ADAAMN CCOC(=O)CC(=O)CC(C)(C)C 1577660 167326079 /nfs/dbraw/zinc/32/60/79/167326079.db2.gz PVBDWJORUZWRDN-UHFFFAOYSA-N 0 1 186.251 1.945 50 0 in-vitro ADAAMN CCOC(=O)C=C(O)[C@H](C)CC 39434892 167326408 /nfs/dbraw/zinc/32/64/08/167326408.db2.gz KHIHEUAINZCGRS-SSDOTTSWSA-N 0 1 172.224 1.555 50 0 in-vitro ADAAMN CCOC(=O)C1=C(O)CCN(CC)C1 17957804 167326889 /nfs/dbraw/zinc/32/68/89/167326889.db2.gz FAYJBNOUDWBYQW-UHFFFAOYSA-N 0 1 199.250 1.087 50 0 ADAAMN CCOC(=O)CC(=O)CC(C)C 1695424 167327190 /nfs/dbraw/zinc/32/71/90/167327190.db2.gz FNVGQABNHXEIBU-UHFFFAOYSA-N 0 1 172.224 1.555 50 0 in-vitro ADAAMN CCOC(=O)C=C(O)CCC(C)C 2518221 167327231 /nfs/dbraw/zinc/32/72/31/167327231.db2.gz LLAQANOMMFENEZ-UHFFFAOYSA-N 0 1 186.251 1.945 50 0 in-vitro ADAAMN CCOC(=O)C=C1CCN(C)CC1 1710600 167327260 /nfs/dbraw/zinc/32/72/60/167327260.db2.gz VCFGXLWRLVJHKK-UHFFFAOYSA-N 0 1 183.251 1.202 50 0 in-vitro ADAAMN CCOC(=O)C=C(O)[C@@H](C)CC 39434893 167327742 /nfs/dbraw/zinc/32/77/42/167327742.db2.gz KHIHEUAINZCGRS-ZETCQYMHSA-N 0 1 172.224 1.555 50 0 in-vitro ADAAMN CCOC(=O)C=C(O)CC1CCC1 66354414 167327857 /nfs/dbraw/zinc/32/78/57/167327857.db2.gz SEZBAGOHVJZJAK-UHFFFAOYSA-N 0 1 184.235 1.699 50 0 in-vitro ADAAMN CCOC(=O)C=C(O)C(C)C 1690966 167327938 /nfs/dbraw/zinc/32/79/38/167327938.db2.gz XCLDSQRVMMXWMS-UHFFFAOYSA-N 0 1 158.197 1.165 50 0 in-vitro ADAAMN CCOC(=O)C=C(O)C1CCCC1 15446059 167328083 /nfs/dbraw/zinc/32/80/83/167328083.db2.gz MUDKQMLLCRJCEY-UHFFFAOYSA-N 0 1 184.235 1.699 50 0 in-vitro ADAAMN CCOC(=O)C=C(O)C1CCC1 35633021 167328469 /nfs/dbraw/zinc/32/84/69/167328469.db2.gz HYHZQZSNOAJEPU-UHFFFAOYSA-N 0 1 170.208 1.309 50 0 in-vitro ADAAMN CCOC(=O)CCNCc1ccco1 2559208 167330268 /nfs/dbraw/zinc/33/02/68/167330268.db2.gz CUWYCUOEHDOVAJ-UHFFFAOYSA-N 0 1 197.234 1.322 50 0 in-vitro ADAAMN CCOC(=O)CN1C[C@H](C)C[C@@H](C)C1 14194612 167332075 /nfs/dbraw/zinc/33/20/75/167332075.db2.gz ULMIOYNFXLYGEU-NXEZZACHSA-N 0 1 199.294 1.527 50 0 ADAAMN CCOC(=O)CN1[C@@H](C)CCC[C@@H]1C 14194253 167332081 /nfs/dbraw/zinc/33/20/81/167332081.db2.gz JYBUIEFDKQAFSU-UWVGGRQHSA-N 0 1 199.294 1.812 50 0 ADAAMN CCOC(=O)CN1[C@H](C)CCC[C@H]1C 14194256 167332247 /nfs/dbraw/zinc/33/22/47/167332247.db2.gz JYBUIEFDKQAFSU-NXEZZACHSA-N 0 1 199.294 1.812 50 0 ADAAMN CCOC(=O)CN1CCCC[C@@H]1CC 35605629 167332259 /nfs/dbraw/zinc/33/22/59/167332259.db2.gz MBBPTLVGQAXZQX-JTQLQIEISA-N 0 1 199.294 1.814 50 0 ADAAMN CCOC(=O)CN1C[C@@H](C)C[C@@H](C)C1 14194614 167332877 /nfs/dbraw/zinc/33/28/77/167332877.db2.gz ULMIOYNFXLYGEU-AOOOYVTPSA-N 0 1 199.294 1.527 50 0 ADAAMN CCOC(=O)CN1CCCCCCC1 20361528 167332993 /nfs/dbraw/zinc/33/29/93/167332993.db2.gz VVTSPTLYTRBYBV-UHFFFAOYSA-N 0 1 199.294 1.816 50 0 ADAAMN CCOC(=O)CN1C[C@@H](C)C[C@H](C)C1 14194613 167333047 /nfs/dbraw/zinc/33/30/47/167333047.db2.gz ULMIOYNFXLYGEU-UWVGGRQHSA-N 0 1 199.294 1.527 50 0 ADAAMN CCOC(=O)CN1[C@@H](C)CCC[C@H]1C 14194255 167333534 /nfs/dbraw/zinc/33/35/34/167333534.db2.gz JYBUIEFDKQAFSU-AOOOYVTPSA-N 0 1 199.294 1.812 50 0 ADAAMN CCOC(=O)CN(C(C)C)C(C)C 39369352 167333982 /nfs/dbraw/zinc/33/39/82/167333982.db2.gz KPRODKQFPFNXKQ-UHFFFAOYSA-N 0 1 187.283 1.668 50 0 ADAAMN CCOC(=O)CN1CCCCCC1 14194708 167334124 /nfs/dbraw/zinc/33/41/24/167334124.db2.gz ROESXCPJJVXAQV-UHFFFAOYSA-N 0 1 185.267 1.426 50 0 in-vitro ADAAMN CCOC(=O)CN1CCCC[C@H]1CC 35605625 167334456 /nfs/dbraw/zinc/33/44/56/167334456.db2.gz MBBPTLVGQAXZQX-SNVBAGLBSA-N 0 1 199.294 1.814 50 0 ADAAMN CCOC(=O)Cc1n[nH]c(C(C)C)n1 39288539 167339059 /nfs/dbraw/zinc/33/90/59/167339059.db2.gz QHTBCWZYGPCTCU-UHFFFAOYSA-N 0 1 197.238 1.034 50 0 ADAAMN CCOC(=O)[C@@H](C)N1CCC[C@@H](C)C1 166026437 167347082 /nfs/dbraw/zinc/34/70/82/167347082.db2.gz GKPBXOVUKKLFKG-NXEZZACHSA-N 0 1 199.294 1.670 50 0 ADAAMN CCOC(=O)[C@@H](C)N1CCC(C)CC1 8729497 167347505 /nfs/dbraw/zinc/34/75/05/167347505.db2.gz KLCRJRFJKBAQME-SNVBAGLBSA-N 0 1 199.294 1.670 50 0 ADAAMN CCOC(=O)[C@@H](N)C1CCCCC1 37991915 167347687 /nfs/dbraw/zinc/34/76/87/167347687.db2.gz MECSTPOSJXZECH-VIFPVBQESA-N 0 1 185.267 1.457 50 0 ADAAMN CCOC(=O)[C@@H](C)N1CCC[C@H](C)C1 34925139 167348604 /nfs/dbraw/zinc/34/86/04/167348604.db2.gz GKPBXOVUKKLFKG-VHSXEESVSA-N 0 1 199.294 1.670 50 0 ADAAMN CCOC(=O)[C@@H](C)N1CCCCCC1 6403278 167348742 /nfs/dbraw/zinc/34/87/42/167348742.db2.gz ITTOPIJVHLMAJK-SNVBAGLBSA-N 0 1 199.294 1.814 50 0 ADAAMN CCOC(=O)[C@@H](C)N1CCCC1 34925164 167349546 /nfs/dbraw/zinc/34/95/46/167349546.db2.gz MHGPWEICKXUJLS-MRVPVSSYSA-N 0 1 171.240 1.034 50 0 ADAAMN CCOC(=O)[C@@H]1CCCc2cn[nH]c21 75945084 167350370 /nfs/dbraw/zinc/35/03/70/167350370.db2.gz QHVRZGRBVLAKHX-MRVPVSSYSA-N 0 1 194.234 1.393 50 0 ADAAMN CCOC(=O)[C@@H]1CCCN1CC 44075917 167350637 /nfs/dbraw/zinc/35/06/37/167350637.db2.gz CUDOPASYFARLIF-QMMMGPOBSA-N 0 1 171.240 1.034 50 0 in-vitro ADAAMN CCOC(=O)[C@H](C)N1CCCCCC1 1593272 167355978 /nfs/dbraw/zinc/35/59/78/167355978.db2.gz ITTOPIJVHLMAJK-JTQLQIEISA-N 0 1 199.294 1.814 50 0 ADAAMN CCOC(=O)[C@H](C)N1CCC(C)CC1 8729498 167356133 /nfs/dbraw/zinc/35/61/33/167356133.db2.gz KLCRJRFJKBAQME-JTQLQIEISA-N 0 1 199.294 1.670 50 0 ADAAMN CCOC(=O)[C@H](C)N1CCCC1 34925165 167356683 /nfs/dbraw/zinc/35/66/83/167356683.db2.gz MHGPWEICKXUJLS-QMMMGPOBSA-N 0 1 171.240 1.034 50 0 ADAAMN CCOC(=O)[C@H](C)N1CCC[C@@H](C)C1 166026552 167356883 /nfs/dbraw/zinc/35/68/83/167356883.db2.gz GKPBXOVUKKLFKG-ZJUUUORDSA-N 0 1 199.294 1.670 50 0 ADAAMN CCOC(=O)[C@H](C)N1CCC[C@H](C)C1 34925140 167357318 /nfs/dbraw/zinc/35/73/18/167357318.db2.gz GKPBXOVUKKLFKG-UWVGGRQHSA-N 0 1 199.294 1.670 50 0 ADAAMN CCOC(=O)[C@H](N)C1CCCCC1 37991914 167359225 /nfs/dbraw/zinc/35/92/25/167359225.db2.gz MECSTPOSJXZECH-SECBINFHSA-N 0 1 185.267 1.457 50 0 ADAAMN CCOC(=O)[C@H]1CCCN1CC 38804074 167360595 /nfs/dbraw/zinc/36/05/95/167360595.db2.gz CUDOPASYFARLIF-MRVPVSSYSA-N 0 1 171.240 1.034 50 0 in-vitro ADAAMN CCOC(=O)[C@H]1CCCc2cn[nH]c21 75945085 167362462 /nfs/dbraw/zinc/36/24/62/167362462.db2.gz QHVRZGRBVLAKHX-QMMMGPOBSA-N 0 1 194.234 1.393 50 0 ADAAMN CCOC(=O)[C@H]1CCc2[nH]cnc2C1 76094359 167363990 /nfs/dbraw/zinc/36/39/90/167363990.db2.gz DFGNMGGMGPHJIX-ZETCQYMHSA-N 0 1 194.234 1.078 50 0 ADAAMN CCOC(=O)c1c(C)n[nH]c1CC 402579 167365430 /nfs/dbraw/zinc/36/54/30/167365430.db2.gz ZFLWETDCCXNVML-UHFFFAOYSA-N 0 1 182.223 1.457 50 0 ADAAMN CCOC(=O)c1c(O)cc(C)nc1C 8931823 167366674 /nfs/dbraw/zinc/36/66/74/167366674.db2.gz DLHHQCQHFXZHRR-UHFFFAOYSA-N 0 1 195.218 1.168 50 0 biogenic ADAAMN CCOC(=O)c1c(C)n[nH]c1C1CC1 38580618 167367386 /nfs/dbraw/zinc/36/73/86/167367386.db2.gz ZILVRHWHWJEXJU-UHFFFAOYSA-N 0 1 194.234 1.772 50 0 ADAAMN CCOC(=O)c1c[nH]c(Cl)n1 95644345 167367622 /nfs/dbraw/zinc/36/76/22/167367622.db2.gz CJGBKXHTHPXYPP-UHFFFAOYSA-N 0 1 174.587 1.240 50 0 ADAAMN CCOC(=O)c1cc2ccoc2[nH]1 5066614 167368012 /nfs/dbraw/zinc/36/80/12/167368012.db2.gz RCPANSRSRKXEKX-UHFFFAOYSA-N 0 1 179.175 1.938 50 0 ADAAMN CCOC(=O)c1cc(Cl)[nH]n1 72190597 167368538 /nfs/dbraw/zinc/36/85/38/167368538.db2.gz WXRAGHWFXPRSLV-UHFFFAOYSA-N 0 1 174.587 1.240 50 0 in-vitro ADAAMN CCOC(=O)c1cnc2ccc[nH]c1-2 95934715 167368588 /nfs/dbraw/zinc/36/85/88/167368588.db2.gz SSOULCZNJMHBOC-UHFFFAOYSA-N 0 1 190.202 1.740 50 0 in-vitro ADAAMN CCOC(=O)c1cnc2c[nH]cnc1-2 89223680 167370172 /nfs/dbraw/zinc/37/01/72/167370172.db2.gz DIXRQIFLKLDYGR-UHFFFAOYSA-N 0 1 191.190 1.135 50 0 ADAAMN CCOC(=O)c1ccn2cncc2c1 72206876 167371588 /nfs/dbraw/zinc/37/15/88/167371588.db2.gz GGSSPIUIIVDMAE-UHFFFAOYSA-N 0 1 190.202 1.511 50 0 ADAAMN CCOC(=O)c1cccc2cncn12 39255884 167371711 /nfs/dbraw/zinc/37/17/11/167371711.db2.gz ZHDWLOWRAYJJMT-UHFFFAOYSA-N 0 1 190.202 1.511 50 0 ADAAMN CCOC(=O)c1cccc2nc[nH]c12 39415889 167371995 /nfs/dbraw/zinc/37/19/95/167371995.db2.gz BIROFVBTDWNLKU-UHFFFAOYSA-N 0 1 190.202 1.740 50 0 ADAAMN CCOC(=O)c1cccc2[nH]ncc12 71260833 167372273 /nfs/dbraw/zinc/37/22/73/167372273.db2.gz ZYDRWPMGDIWCRN-UHFFFAOYSA-N 0 1 190.202 1.740 50 0 in-vitro ADAAMN CCOC(=O)c1cccc2c1CNC2 66055073 167372591 /nfs/dbraw/zinc/37/25/91/167372591.db2.gz KUGFBSVSLMWHPZ-UHFFFAOYSA-N 0 1 191.230 1.467 50 0 in-vitro ADAAMN CCOC(=O)c1ccc(CN(C)C)o1 34116099 167372625 /nfs/dbraw/zinc/37/26/25/167372625.db2.gz AHGBNXOMXWDBAD-UHFFFAOYSA-N 0 1 197.234 1.518 50 0 ADAAMN CCOC(=O)c1n[nH]c2cccnc12 72193753 167374931 /nfs/dbraw/zinc/37/49/31/167374931.db2.gz AVYQUJPXOZPFCU-UHFFFAOYSA-N 0 1 191.190 1.135 50 0 in-vitro ADAAMN CCOC(=O)c1[nH]nc2ncccc12 89224594 167375869 /nfs/dbraw/zinc/37/58/69/167375869.db2.gz UWPBZBGGTNNWDP-UHFFFAOYSA-N 0 1 191.190 1.135 50 0 ADAAMN CCOC(=O)c1[nH]c(C)nc1C 13283612 167375944 /nfs/dbraw/zinc/37/59/44/167375944.db2.gz YPOXNCMNUICELH-UHFFFAOYSA-N 0 1 168.196 1.203 50 0 in-vitro ADAAMN CCOC(=O)c1[nH]cnc1C(C)(C)C 91294540 167377821 /nfs/dbraw/zinc/37/78/21/167377821.db2.gz ZWLWFCKNFSOIEA-UHFFFAOYSA-N 0 1 196.250 1.884 50 0 ADAAMN CCOC(C)=N 100003940 167378858 /nfs/dbraw/zinc/37/88/58/167378858.db2.gz JMIAPORGEDIDLT-UHFFFAOYSA-N 0 1 87.122 1.020 50 0 in-vitro,metabolite ADAAMN CCOC(OCC)[P@@H](=O)OCC 32450985 167381040 /nfs/dbraw/zinc/38/10/40/167381040.db2.gz PJXJOBPJYXVTDE-UHFFFAOYSA-N 0 1 196.183 1.854 50 0 ADAAMN CCOCCNCc1ccco1 35098180 167388813 /nfs/dbraw/zinc/38/88/13/167388813.db2.gz MWNRUKDNZLUVQK-UHFFFAOYSA-N 0 1 169.224 1.406 50 0 ADAAMN CCOCCNCc1ccc(C)o1 36228696 167389062 /nfs/dbraw/zinc/38/90/62/167389062.db2.gz KYAWUPNAWBIGIA-UHFFFAOYSA-N 0 1 183.251 1.714 50 0 ADAAMN CCOCc1cc(C)n[nH]1 6195717 167398975 /nfs/dbraw/zinc/39/89/75/167398975.db2.gz VEZWMDSISGRSJK-UHFFFAOYSA-N 0 1 140.186 1.255 50 0 ADAAMN CCOc1cc(N)cc(C)n1 91364305 167414805 /nfs/dbraw/zinc/41/48/05/167414805.db2.gz YYQOFHLLEXCFBR-UHFFFAOYSA-N 0 1 152.197 1.371 50 0 in-vitro ADAAMN CC[C@H](C)NCc1csnn1 36901804 167615022 /nfs/dbraw/zinc/61/50/22/167615022.db2.gz YDCGWMQYIGCNID-LURJTMIESA-N 0 1 171.269 1.426 50 0 ADAAMN CC[C@H](N)C(=O)OCc1ccccc1 36466866 167651651 /nfs/dbraw/zinc/65/16/51/167651651.db2.gz CDENZIFHXOBSOW-JTQLQIEISA-N 0 1 193.246 1.467 50 0 ADAAMN CN(C)Cc1cccc(C=O)c1 19090151 167845175 /nfs/dbraw/zinc/84/51/75/167845175.db2.gz FHKTUGAQZLCFTP-UHFFFAOYSA-N 0 1 163.220 1.561 50 0 in-vitro ADAAMN CN(C)Cc1ccc(N)cc1Cl 20192736 167846176 /nfs/dbraw/zinc/84/61/76/167846176.db2.gz HJCJVQCBYAVWMG-UHFFFAOYSA-N 0 1 184.670 1.984 50 0 in-vitro ADAAMN C[N@H+]1CCC[C@H](C(C)(C)C(=O)[O-])C1 115111731 167909461 /nfs/dbraw/zinc/90/94/61/167909461.db2.gz BCFRGOUORUEDAJ-QMMMGPOBSA-N 0 1 185.267 1.439 50 0 in-vitro ADAAMN CNCc1cc(-c2ccco2)on1 5177630 168015225 /nfs/dbraw/zinc/01/52/25/168015225.db2.gz CQBVGZVXQOWFHV-UHFFFAOYSA-N 0 1 178.191 1.654 50 0 in-vitro ADAAMN CNCc1cc(C(C)C)on1 35655537 168015329 /nfs/dbraw/zinc/01/53/29/168015329.db2.gz ULKUMIYKNMTEQS-UHFFFAOYSA-N 0 1 154.213 1.517 50 0 ADAAMN CNCc1c(F)cccc1F 22216945 168015358 /nfs/dbraw/zinc/01/53/58/168015358.db2.gz XPBNFWNPKIKOPU-UHFFFAOYSA-N 0 1 157.163 1.684 50 0 in-vitro ADAAMN CNCc1cc(C2CC2)on1 35655538 168015424 /nfs/dbraw/zinc/01/54/24/168015424.db2.gz MVFZPZKRCBMBJU-UHFFFAOYSA-N 0 1 152.197 1.271 50 0 in-vitro ADAAMN CNCc1c(Cl)ncnc1Cl 83341720 168017224 /nfs/dbraw/zinc/01/72/24/168017224.db2.gz NOBUCUXJLOMEHP-UHFFFAOYSA-N 0 1 192.049 1.503 50 0 ADAAMN C[NH2+]Cc1ccc([O-])c(Cl)c1 43476591 168018771 /nfs/dbraw/zinc/01/87/71/168018771.db2.gz CTWJXRCNJWGXGY-UHFFFAOYSA-N 0 1 171.627 1.765 50 0 ADAAMN CNCc1ccn(-c2ccccc2)n1 35452545 168020213 /nfs/dbraw/zinc/02/02/13/168020213.db2.gz QJNLIJWRMKGZAO-UHFFFAOYSA-N 0 1 187.246 1.592 50 0 in-vitro ADAAMN CNCc1nc2ccccc2o1 14988211 168021661 /nfs/dbraw/zinc/02/16/61/168021661.db2.gz NFGYJXAQDDQWIQ-UHFFFAOYSA-N 0 1 162.192 1.547 50 0 in-vitro ADAAMN CNCc1nc(-c2cccs2)no1 16652245 168021836 /nfs/dbraw/zinc/02/18/36/168021836.db2.gz DGKMEQUJLGMADY-UHFFFAOYSA-N 0 1 195.247 1.518 50 0 in-vitro ADAAMN CNCc1nccn1CC(F)(F)F 57218508 168021919 /nfs/dbraw/zinc/02/19/19/168021919.db2.gz DQNBASDQZGWYSI-UHFFFAOYSA-N 0 1 193.172 1.165 50 0 in-vitro ADAAMN CNCc1csc([C@@H](C)OC)n1 72312774 168022000 /nfs/dbraw/zinc/02/20/00/168022000.db2.gz GBSCXERTQSCIIL-ZCFIWIBFSA-N 0 1 186.280 1.570 50 0 in-vitro ADAAMN CNCc1nc(C(F)(F)F)cs1 3711098 168022262 /nfs/dbraw/zinc/02/22/62/168022262.db2.gz PMTAJXFTZWVRGZ-UHFFFAOYSA-N 0 1 196.197 1.881 50 0 in-vitro ADAAMN CNCc1nc(-c2ccccc2)no1 4503376 168022299 /nfs/dbraw/zinc/02/22/99/168022299.db2.gz OFCUVBMUUAYSHY-UHFFFAOYSA-N 0 1 189.218 1.456 50 0 in-vitro ADAAMN CNCc1csc([C@H](C)OC)n1 72312773 168022506 /nfs/dbraw/zinc/02/25/06/168022506.db2.gz GBSCXERTQSCIIL-LURJTMIESA-N 0 1 186.280 1.570 50 0 in-vitro ADAAMN CNCc1csc(C(C)C)n1 12383139 168022526 /nfs/dbraw/zinc/02/25/26/168022526.db2.gz HWSFABGWAXURNG-UHFFFAOYSA-N 0 1 170.281 1.986 50 0 in-vitro ADAAMN CNCc1nc(C)oc1C 5177595 168022977 /nfs/dbraw/zinc/02/29/77/168022977.db2.gz KRRLPXDQADCHQZ-UHFFFAOYSA-N 0 1 140.186 1.011 50 0 ADAAMN CNCc1nc(C)c2ccccc2n1 47844225 168023024 /nfs/dbraw/zinc/02/30/24/168023024.db2.gz ZSTGCQKWFYJNES-UHFFFAOYSA-N 0 1 187.246 1.658 50 0 ADAAMN CNCc1csc(C)n1 12370154 168023494 /nfs/dbraw/zinc/02/34/94/168023494.db2.gz GJHOBSIOQKGKSG-UHFFFAOYSA-N 0 1 142.227 1.171 50 0 in-vitro ADAAMN CNCc1noc2c1CCCC2 20442631 168025276 /nfs/dbraw/zinc/02/52/76/168025276.db2.gz WHFJWJYDAIHSKX-UHFFFAOYSA-N 0 1 166.224 1.273 50 0 in-vitro ADAAMN CNCc1nnc(-c2ccccc2)o1 4344071 168025640 /nfs/dbraw/zinc/02/56/40/168025640.db2.gz WVVQCQZLRFXKEZ-UHFFFAOYSA-N 0 1 189.218 1.456 50 0 in-vitro ADAAMN CNCc1nnc(-c2ccco2)o1 48655176 168027394 /nfs/dbraw/zinc/02/73/94/168027394.db2.gz AECOCULEPUXCRS-UHFFFAOYSA-N 0 1 179.179 1.049 50 0 in-vitro ADAAMN CN[C@@H](C)C(=O)c1ccccc1F 71789382 168029632 /nfs/dbraw/zinc/02/96/32/168029632.db2.gz DCMOUMKIDLRIBO-ZETCQYMHSA-N 0 1 181.210 1.616 50 0 in-vitro ADAAMN CN[C@@H](C)C(=O)c1cccs1 38886089 168030797 /nfs/dbraw/zinc/03/07/97/168030797.db2.gz DOZQPYDMJMLVKX-LURJTMIESA-N 0 1 169.249 1.539 50 0 in-vitro ADAAMN CN[C@@H](C(C)=O)c1ccccc1 1594445 168030973 /nfs/dbraw/zinc/03/09/73/168030973.db2.gz LNLNWQQWSFMHBW-JTQLQIEISA-N 0 1 163.220 1.536 50 0 ADAAMN CN[C@@H](C)C(=O)c1cccc(F)c1 44138218 168031310 /nfs/dbraw/zinc/03/13/10/168031310.db2.gz PQIBROLLUQSNQI-ZETCQYMHSA-N 0 1 181.210 1.616 50 0 in-vitro ADAAMN CN[C@@H](C)C(=O)c1ccc(F)cc1 41609383 168031396 /nfs/dbraw/zinc/03/13/96/168031396.db2.gz MWKQPIROPJSFRI-ZETCQYMHSA-N 0 1 181.210 1.616 50 0 in-vitro ADAAMN C[NH2+][C@@H](C(C)C)[P@](C)(=O)[O-] 20101661 168031469 /nfs/dbraw/zinc/03/14/69/168031469.db2.gz MLBLJSBEMQQAIS-ZCFIWIBFSA-N 0 1 165.173 1.088 50 0 ADAAMN CN[C@@H](C)C(=O)c1cccc(OC)c1 71506325 168031524 /nfs/dbraw/zinc/03/15/24/168031524.db2.gz VAVRRUJYUFACKA-QMMMGPOBSA-N 0 1 193.246 1.486 50 0 in-vitro ADAAMN CN[C@@H](C(N)=O)c1ccc(Cl)cc1 95202011 168031620 /nfs/dbraw/zinc/03/16/20/168031620.db2.gz BGYKMIQJZKQCRF-MRVPVSSYSA-N 0 1 198.653 1.086 50 0 in-vitro ADAAMN CN[C@@H](C)c1nccs1 39134600 168035299 /nfs/dbraw/zinc/03/52/99/168035299.db2.gz LQNHSIORGPFNFA-YFKPBYRVSA-N 0 1 142.227 1.424 50 0 in-vitro ADAAMN CN[C@@H](CO)c1ccc(F)cc1F 38121253 168036333 /nfs/dbraw/zinc/03/63/33/168036333.db2.gz GCQREOUPNNFYQH-VIFPVBQESA-N 0 1 187.189 1.218 50 0 ADAAMN CN[C@@H](c1ccccc1)c1ncc[nH]1 87341540 168038530 /nfs/dbraw/zinc/03/85/30/168038530.db2.gz BMWHWEYKWBMGOV-JTQLQIEISA-N 0 1 187.246 1.719 50 0 in-vitro ADAAMN CN[C@@H](c1ccccc1)c1nnc[nH]1 83746674 168039660 /nfs/dbraw/zinc/03/96/60/168039660.db2.gz CFLFUDDQGYKDDV-VIFPVBQESA-N 0 1 188.234 1.114 50 0 ADAAMN CN[C@H](C(C)=O)c1ccccc1 5883764 168046931 /nfs/dbraw/zinc/04/69/31/168046931.db2.gz LNLNWQQWSFMHBW-SNVBAGLBSA-N 0 1 163.220 1.536 50 0 ADAAMN C[NH2+][C@H](C(C)C)[P@](C)(=O)[O-] 20101664 168047608 /nfs/dbraw/zinc/04/76/08/168047608.db2.gz MLBLJSBEMQQAIS-LURJTMIESA-N 0 1 165.173 1.088 50 0 ADAAMN CN[C@H](C)C(=O)c1cccc(OC)c1 71506326 168048335 /nfs/dbraw/zinc/04/83/35/168048335.db2.gz VAVRRUJYUFACKA-MRVPVSSYSA-N 0 1 193.246 1.486 50 0 in-vitro ADAAMN CN[C@H](C)C(=O)c1ccccc1F 71789383 168048473 /nfs/dbraw/zinc/04/84/73/168048473.db2.gz DCMOUMKIDLRIBO-SSDOTTSWSA-N 0 1 181.210 1.616 50 0 in-vitro ADAAMN CN[C@H](C)C(=O)c1cccc(F)c1 44138221 168048755 /nfs/dbraw/zinc/04/87/55/168048755.db2.gz PQIBROLLUQSNQI-SSDOTTSWSA-N 0 1 181.210 1.616 50 0 in-vitro ADAAMN CN[C@H](C)C(=O)c1cccs1 38886091 168048785 /nfs/dbraw/zinc/04/87/85/168048785.db2.gz DOZQPYDMJMLVKX-ZCFIWIBFSA-N 0 1 169.249 1.539 50 0 in-vitro ADAAMN CN[C@H](C(N)=O)c1ccc(Cl)cc1 95202010 168049601 /nfs/dbraw/zinc/04/96/01/168049601.db2.gz BGYKMIQJZKQCRF-QMMMGPOBSA-N 0 1 198.653 1.086 50 0 in-vitro ADAAMN CN[C@H](C)C(=O)c1ccc(F)cc1 41609384 168049612 /nfs/dbraw/zinc/04/96/12/168049612.db2.gz MWKQPIROPJSFRI-SSDOTTSWSA-N 0 1 181.210 1.616 50 0 in-vitro ADAAMN CN[C@H](C)c1nccs1 39134601 168052199 /nfs/dbraw/zinc/05/21/99/168052199.db2.gz LQNHSIORGPFNFA-RXMQYKEDSA-N 0 1 142.227 1.424 50 0 in-vitro ADAAMN CN[C@H](CO)c1ccc(F)cc1F 38121254 168053403 /nfs/dbraw/zinc/05/34/03/168053403.db2.gz GCQREOUPNNFYQH-SECBINFHSA-N 0 1 187.189 1.218 50 0 ADAAMN CN[C@H](c1ccccc1)c1ncc[nH]1 87341542 168055491 /nfs/dbraw/zinc/05/54/91/168055491.db2.gz BMWHWEYKWBMGOV-SNVBAGLBSA-N 0 1 187.246 1.719 50 0 in-vitro ADAAMN CN[C@H](c1ccccc1)c1nnc[nH]1 83746675 168055606 /nfs/dbraw/zinc/05/56/06/168055606.db2.gz CFLFUDDQGYKDDV-SECBINFHSA-N 0 1 188.234 1.114 50 0 ADAAMN CNc1cc(C)ccn1 5423011 168065708 /nfs/dbraw/zinc/06/57/08/168065708.db2.gz XHWNIYRWGATTDA-UHFFFAOYSA-N 0 1 122.171 1.432 50 0 in-vitro ADAAMN CNc1ccc2[nH]c(C)nc2c1 62796870 168067100 /nfs/dbraw/zinc/06/71/00/168067100.db2.gz DYENYAGZGJWUMN-UHFFFAOYSA-N 0 1 161.208 1.913 50 0 in-vitro ADAAMN CNc1cccc(C)n1 15781040 168067695 /nfs/dbraw/zinc/06/76/95/168067695.db2.gz PFVYSURSVXECJA-UHFFFAOYSA-N 0 1 122.171 1.432 50 0 in-vitro ADAAMN CNc1nc(C)ccc1N 39051309 168071039 /nfs/dbraw/zinc/07/10/39/168071039.db2.gz IOZCGIPHFGISTM-UHFFFAOYSA-N 0 1 137.186 1.014 50 0 ADAAMN CNc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 82740295 168071830 /nfs/dbraw/zinc/07/18/30/168071830.db2.gz STZFNUKQFCVIQM-UHFFFAOYSA-N 0 1 191.190 1.303 50 0 ADAAMN CNc1ncc(C)cc1N 39051307 168072084 /nfs/dbraw/zinc/07/20/84/168072084.db2.gz UAJPVEHDCSHTCJ-UHFFFAOYSA-N 0 1 137.186 1.014 50 0 ADAAMN COC(=O)C1(N)CCC(F)(F)CC1 95643185 168081502 /nfs/dbraw/zinc/08/15/02/168081502.db2.gz MXZJFANNNXYGJK-UHFFFAOYSA-N 0 1 193.193 1.066 50 0 ADAAMN COC(=O)C1(N)CCC(C)CC1 36379431 168081696 /nfs/dbraw/zinc/08/16/96/168081696.db2.gz QXRALRQVSKYBDB-UHFFFAOYSA-N 0 1 171.240 1.067 50 0 biogenic,in-vitro ADAAMN COC(=O)C1(N)CCCCCC1 54917654 168082718 /nfs/dbraw/zinc/08/27/18/168082718.db2.gz GPZHQNYVDQMZDP-UHFFFAOYSA-N 0 1 171.240 1.211 50 0 in-vitro ADAAMN COC(=O)C1(N)CCCCCCC1 54967500 168082738 /nfs/dbraw/zinc/08/27/38/168082738.db2.gz LLDGFHBTNMXXOL-UHFFFAOYSA-N 0 1 185.267 1.601 50 0 in-vitro ADAAMN COC(=O)C=C(O)C1CCCC1 83119926 168083456 /nfs/dbraw/zinc/08/34/56/168083456.db2.gz CTALSEJBMUILAM-UHFFFAOYSA-N 0 1 170.208 1.309 50 0 ADAAMN COC(=O)C=C(O)CCC(C)C 34016868 168083633 /nfs/dbraw/zinc/08/36/33/168083633.db2.gz OYOAQGPOQKYOMS-UHFFFAOYSA-N 0 1 172.224 1.555 50 0 in-vitro ADAAMN COC(=O)C=C(O)C1CCCCC1 34599464 168083665 /nfs/dbraw/zinc/08/36/65/168083665.db2.gz MIOOVIILBQHHNK-UHFFFAOYSA-N 0 1 184.235 1.699 50 0 ADAAMN COC(=O)C=C(O)CC(C)C 5359992 168083746 /nfs/dbraw/zinc/08/37/46/168083746.db2.gz WUGKTJAKSVEAFG-UHFFFAOYSA-N 0 1 158.197 1.165 50 0 in-vitro ADAAMN COC(=O)CCN(C)Cc1ccco1 35122383 168086589 /nfs/dbraw/zinc/08/65/89/168086589.db2.gz HLYYUQPUMYMIKI-UHFFFAOYSA-N 0 1 197.234 1.275 50 0 ADAAMN COC(=O)CN(C)C1CCCCC1 14218085 168088413 /nfs/dbraw/zinc/08/84/13/168088413.db2.gz ASCDCEMEROKJMF-UHFFFAOYSA-N 0 1 185.267 1.424 50 0 ADAAMN COC(=O)CN(C)C1CCCC1 37022455 168090046 /nfs/dbraw/zinc/09/00/46/168090046.db2.gz NLSRFHJDTSQIMG-UHFFFAOYSA-N 0 1 171.240 1.034 50 0 ADAAMN COC(=O)CN1CCCCCCC1 20361529 168090416 /nfs/dbraw/zinc/09/04/16/168090416.db2.gz JKPWMDRHIWEUFV-UHFFFAOYSA-N 0 1 185.267 1.426 50 0 ADAAMN COC(=O)CN1CCCCCC1 2548218 168090999 /nfs/dbraw/zinc/09/09/99/168090999.db2.gz GNUZJPUUUCAMNF-UHFFFAOYSA-N 0 1 171.240 1.035 50 0 ADAAMN COC(=O)CN1[C@@H](C)CCC[C@H]1C 14194251 168091732 /nfs/dbraw/zinc/09/17/32/168091732.db2.gz BNVZCXZXMXKNOP-DTORHVGOSA-N 0 1 185.267 1.422 50 0 ADAAMN COC(=O)Cc1[nH]nc2ccccc12 34301757 168098129 /nfs/dbraw/zinc/09/81/29/168098129.db2.gz GJIMTGCSEXYRCB-UHFFFAOYSA-N 0 1 190.202 1.278 50 0 ADAAMN COC(=O)[C@@H](N)C1CCCCC1 57824769 168108167 /nfs/dbraw/zinc/10/81/67/168108167.db2.gz UUSVVDQFPGXFTQ-QMMMGPOBSA-N 0 1 171.240 1.067 50 0 in-vitro ADAAMN COC(=O)[C@@H]1C(=O)Cc2ccccc21 25724663 168109241 /nfs/dbraw/zinc/10/92/41/168109241.db2.gz RWSYHHRDYRDVQL-JTQLQIEISA-N 0 1 190.198 1.068 50 0 ADAAMN COC(=O)[C@@H]1CNCc2ccccc21 30678275 168111276 /nfs/dbraw/zinc/11/12/76/168111276.db2.gz BFTRTDONFTXENB-SNVBAGLBSA-N 0 1 191.230 1.046 50 0 in-vitro ADAAMN COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1 22007343 168111822 /nfs/dbraw/zinc/11/18/22/168111822.db2.gz OITFEJDUSSGRIH-CIUDSAMLSA-N 0 1 183.251 1.080 50 0 in-vitro ADAAMN COC(=O)[C@@H]1C[C@@H](C)Cc2cn[nH]c21 98095623 168112055 /nfs/dbraw/zinc/11/20/55/168112055.db2.gz XXWSKIHMZYFOME-POYBYMJQSA-N 0 1 194.234 1.249 50 0 in-vitro ADAAMN COC(=O)[C@@H]1C[C@H](C)Cc2cn[nH]c21 98095622 168112226 /nfs/dbraw/zinc/11/22/26/168112226.db2.gz XXWSKIHMZYFOME-HTRCEHHLSA-N 0 1 194.234 1.249 50 0 in-vitro ADAAMN COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1 36424865 168112684 /nfs/dbraw/zinc/11/26/84/168112684.db2.gz OITFEJDUSSGRIH-YIZRAAEISA-N 0 1 183.251 1.080 50 0 in-vitro ADAAMN COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1 26516132 168113363 /nfs/dbraw/zinc/11/33/63/168113363.db2.gz OITFEJDUSSGRIH-VGMNWLOBSA-N 0 1 183.251 1.080 50 0 in-vitro ADAAMN COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1 147068867 168114342 /nfs/dbraw/zinc/11/43/42/168114342.db2.gz OITFEJDUSSGRIH-HLTSFMKQSA-N 0 1 183.251 1.080 50 0 in-vitro ADAAMN COC(=O)[C@H](N)C1CCCCC1 57824766 168119919 /nfs/dbraw/zinc/11/99/19/168119919.db2.gz UUSVVDQFPGXFTQ-MRVPVSSYSA-N 0 1 171.240 1.067 50 0 in-vitro ADAAMN COC(=O)[C@H]1C(=O)Cc2ccccc21 25724670 168120784 /nfs/dbraw/zinc/12/07/84/168120784.db2.gz RWSYHHRDYRDVQL-SNVBAGLBSA-N 0 1 190.198 1.068 50 0 ADAAMN COC(=O)[C@H]1C[C@@H](C)Cc2cn[nH]c21 98095625 168122699 /nfs/dbraw/zinc/12/26/99/168122699.db2.gz XXWSKIHMZYFOME-XPUUQOCRSA-N 0 1 194.234 1.249 50 0 in-vitro ADAAMN COC(=O)[C@H]1CNCc2ccccc21 30678277 168122733 /nfs/dbraw/zinc/12/27/33/168122733.db2.gz BFTRTDONFTXENB-JTQLQIEISA-N 0 1 191.230 1.046 50 0 in-vitro ADAAMN COC(=O)[C@H]1C[C@H](C)Cc2cn[nH]c21 98095624 168123284 /nfs/dbraw/zinc/12/32/84/168123284.db2.gz XXWSKIHMZYFOME-SVRRBLITSA-N 0 1 194.234 1.249 50 0 in-vitro ADAAMN COC(=O)c1cnc2[nH]cccc1-2 37593646 168125992 /nfs/dbraw/zinc/12/59/92/168125992.db2.gz XYRUNIAHPKBUJT-UHFFFAOYSA-N 0 1 176.175 1.350 50 0 in-vitro ADAAMN COC(=O)c1cc(-c2ccc[nH]2)n[nH]1 98212678 168126001 /nfs/dbraw/zinc/12/60/01/168126001.db2.gz ZCOYIDJZCBZSBF-UHFFFAOYSA-N 0 1 191.190 1.191 50 0 ADAAMN COC(=O)c1cnc2ccc[nH]c1-2 37593645 168126558 /nfs/dbraw/zinc/12/65/58/168126558.db2.gz LFOJQCBWPFHMJU-UHFFFAOYSA-N 0 1 176.175 1.350 50 0 in-vitro ADAAMN COC(=O)c1c(F)cc(O)cc1F 47202342 168126911 /nfs/dbraw/zinc/12/69/11/168126911.db2.gz ZPVGRBTXDTZVIG-UHFFFAOYSA-N 0 1 188.129 1.457 50 0 in-vitro ADAAMN COC(=O)c1cc(-c2ccco2)n[nH]1 6785905 168127210 /nfs/dbraw/zinc/12/72/10/168127210.db2.gz NGPYFWYJJUVZPA-UHFFFAOYSA-N 0 1 192.174 1.456 50 0 in-vitro ADAAMN COC(=O)c1cc2cc(F)c[nH]c-2n1 95629962 168131041 /nfs/dbraw/zinc/13/10/41/168131041.db2.gz ZVLYVFAFWIZUJP-UHFFFAOYSA-N 0 1 194.165 1.489 50 0 in-vitro ADAAMN COC(=O)c1cc2ccoc2[nH]1 44491568 168131295 /nfs/dbraw/zinc/13/12/95/168131295.db2.gz DIXOWBBVDPNRHQ-UHFFFAOYSA-N 0 1 165.148 1.548 50 0 in-vitro ADAAMN COC(=O)c1ccc([C@H](C)N(C)C)o1 182988 168132306 /nfs/dbraw/zinc/13/23/06/168132306.db2.gz CEAFIEILCGUVOY-ZETCQYMHSA-N 0 1 197.234 1.689 50 0 biogenic ADAAMN COC(=O)c1ccc2cncn2c1 38973408 168132346 /nfs/dbraw/zinc/13/23/46/168132346.db2.gz MUBQQJSSJDOSKH-UHFFFAOYSA-N 0 1 176.175 1.121 50 0 in-vitro ADAAMN COC(=O)c1ccc(O)c(F)c1F 47202334 168132675 /nfs/dbraw/zinc/13/26/75/168132675.db2.gz ZHLFIRVEFRQYRB-UHFFFAOYSA-N 0 1 188.129 1.457 50 0 in-vitro ADAAMN COC(=O)c1ccc(F)c(O)c1F 47202338 168132768 /nfs/dbraw/zinc/13/27/68/168132768.db2.gz IASILBBAKSGQJC-UHFFFAOYSA-N 0 1 188.129 1.457 50 0 in-vitro ADAAMN COC(=O)c1ccc([C@@H](C)N(C)C)o1 182990 168132988 /nfs/dbraw/zinc/13/29/88/168132988.db2.gz CEAFIEILCGUVOY-SSDOTTSWSA-N 0 1 197.234 1.689 50 0 biogenic ADAAMN COC(=O)c1ccc(O)c(Cl)c1 1746319 168133166 /nfs/dbraw/zinc/13/31/66/168133166.db2.gz ZSBIMTDWIGWJPW-UHFFFAOYSA-N 0 1 186.594 1.832 50 0 ADAAMN COC(=O)c1cccc2nc(C)[nH]c12 45238643 168133567 /nfs/dbraw/zinc/13/35/67/168133567.db2.gz NYWNVKDIUUSMIT-UHFFFAOYSA-N 0 1 190.202 1.658 50 0 ADAAMN COC(=O)c1cccc2cncn12 82046768 168133619 /nfs/dbraw/zinc/13/36/19/168133619.db2.gz KSVWOAUWLZIVRX-UHFFFAOYSA-N 0 1 176.175 1.121 50 0 in-vitro ADAAMN COC(=O)c1cccc2c1CNCC2 35571274 168133796 /nfs/dbraw/zinc/13/37/96/168133796.db2.gz SPBFKXXXLXRQOM-UHFFFAOYSA-N 0 1 191.230 1.119 50 0 in-vitro ADAAMN COC(=O)c1cccc2nc[nH]c12 26893335 168133956 /nfs/dbraw/zinc/13/39/56/168133956.db2.gz UZMYAXZLWVFGBD-UHFFFAOYSA-N 0 1 176.175 1.350 50 0 in-vitro ADAAMN COC(=O)c1cccc2c1CNC2 44136847 168134239 /nfs/dbraw/zinc/13/42/39/168134239.db2.gz FSKIFEBBHBMCPU-UHFFFAOYSA-N 0 1 177.203 1.076 50 0 in-vitro ADAAMN COC(=O)c1ccn2cncc2c1 82046770 168134411 /nfs/dbraw/zinc/13/44/11/168134411.db2.gz ZJHLUKGFEIFPFL-UHFFFAOYSA-N 0 1 176.175 1.121 50 0 in-vitro ADAAMN COC(=O)c1ccccc1CN(C)C 75852221 168134791 /nfs/dbraw/zinc/13/47/91/168134791.db2.gz CSESFGWHSGKBDU-UHFFFAOYSA-N 0 1 193.246 1.535 50 0 in-vitro ADAAMN COC(=O)c1cccc2[nH]ncc12 6751610 168134817 /nfs/dbraw/zinc/13/48/17/168134817.db2.gz MEXWKIOTIDFYPN-UHFFFAOYSA-N 0 1 176.175 1.350 50 0 in-vitro ADAAMN COC(=O)c1cnc(Cl)c(O)c1 66327908 168135270 /nfs/dbraw/zinc/13/52/70/168135270.db2.gz ZDIHYBCAMKQMID-UHFFFAOYSA-N 0 1 187.582 1.227 50 0 in-vitro ADAAMN COC(=O)c1n[nH]c2c(F)cccc12 71790226 168137509 /nfs/dbraw/zinc/13/75/09/168137509.db2.gz ILIKHLPMOCBIRX-UHFFFAOYSA-N 0 1 194.165 1.489 50 0 in-vitro ADAAMN COC(=O)c1ncc(O)cc1Cl 75761040 168137591 /nfs/dbraw/zinc/13/75/91/168137591.db2.gz RXNSZEHWKPGCGM-UHFFFAOYSA-N 0 1 187.582 1.227 50 0 in-vitro ADAAMN COC(=O)c1nc2ccc(C)cc2[nH]1 71624218 168137720 /nfs/dbraw/zinc/13/77/20/168137720.db2.gz ZJPXKSQYIZRJIJ-UHFFFAOYSA-N 0 1 190.202 1.658 50 0 in-vitro ADAAMN COC(=O)c1oc2cccnc2c1O 100409620 168138713 /nfs/dbraw/zinc/13/87/13/168138713.db2.gz BIMSZOTZTGCYEO-UHFFFAOYSA-N 0 1 193.158 1.320 50 0 ADAAMN COC(=O)c1oc2ccccc2c1O 100062563 168139188 /nfs/dbraw/zinc/13/91/88/168139188.db2.gz HOWXDNGXHMYIIK-UHFFFAOYSA-N 0 1 192.170 1.925 50 0 ADAAMN COCCN(Cc1ccco1)C1CC1 58196260 168160491 /nfs/dbraw/zinc/16/04/91/168160491.db2.gz HBGAECWTSPGZLU-UHFFFAOYSA-N 0 1 195.262 1.890 50 0 ADAAMN COCCN1CCC(=O)[C@H]2CCC[C@H]21 216060467 168160795 /nfs/dbraw/zinc/16/07/95/168160795.db2.gz IUOLYOXUZNUQQK-VHSXEESVSA-N 0 1 197.278 1.076 50 0 ADAAMN COCCN1CCC(=O)[C@@H]2CCC[C@H]21 216060421 168161254 /nfs/dbraw/zinc/16/12/54/168161254.db2.gz IUOLYOXUZNUQQK-NXEZZACHSA-N 0 1 197.278 1.076 50 0 ADAAMN COCCN1Cc2cccc(N)c2C1 11730931 168164270 /nfs/dbraw/zinc/16/42/70/168164270.db2.gz LIOIKDHMWUEJNK-UHFFFAOYSA-N 0 1 192.262 1.231 50 0 in-vitro ADAAMN COCCNCc1ccc(C)o1 4298837 168167770 /nfs/dbraw/zinc/16/77/70/168167770.db2.gz OBHOPNYPKFBIPH-UHFFFAOYSA-N 0 1 169.224 1.324 50 0 ADAAMN COCCNCc1ccco1 4298838 168168044 /nfs/dbraw/zinc/16/80/44/168168044.db2.gz SORZPLSUZRRMRL-UHFFFAOYSA-N 0 1 155.197 1.016 50 0 in-vitro ADAAMN COCCN[C@@H](C)c1nccs1 45206159 168168562 /nfs/dbraw/zinc/16/85/62/168168562.db2.gz CAQJINGSFQVUOA-ZETCQYMHSA-N 0 1 186.280 1.440 50 0 in-vitro ADAAMN COCCN[C@H](C)c1nccs1 45206160 168168761 /nfs/dbraw/zinc/16/87/61/168168761.db2.gz CAQJINGSFQVUOA-SSDOTTSWSA-N 0 1 186.280 1.440 50 0 in-vitro ADAAMN COCCn1c(N)nc2ccccc21 20586111 168176500 /nfs/dbraw/zinc/17/65/00/168176500.db2.gz ANHAEVBPONKUKB-UHFFFAOYSA-N 0 1 191.234 1.265 50 0 in-vitro ADAAMN COC[C@@H](C)NCc1ccco1 19904431 168181022 /nfs/dbraw/zinc/18/10/22/168181022.db2.gz AJTKKVUSSHJQDK-MRVPVSSYSA-N 0 1 169.224 1.404 50 0 ADAAMN COC[C@@H](N)c1ccc(C)o1 72209801 168182840 /nfs/dbraw/zinc/18/28/40/168182840.db2.gz OSJIINVCPQVBEQ-SSDOTTSWSA-N 0 1 155.197 1.234 50 0 in-vitro ADAAMN COC[C@H](C)NCc1ccco1 19904432 168190411 /nfs/dbraw/zinc/19/04/11/168190411.db2.gz AJTKKVUSSHJQDK-QMMMGPOBSA-N 0 1 169.224 1.404 50 0 ADAAMN COC[C@H](N)c1ncc(F)cc1F 91302204 168190698 /nfs/dbraw/zinc/19/06/98/168190698.db2.gz GZWODYWDPZNKNW-ZETCQYMHSA-N 0 1 188.177 1.006 50 0 ADAAMN COC[C@H](N)c1ccc(C)o1 72209802 168191041 /nfs/dbraw/zinc/19/10/41/168191041.db2.gz OSJIINVCPQVBEQ-ZETCQYMHSA-N 0 1 155.197 1.234 50 0 in-vitro ADAAMN COCc1cc(C(C)=O)ccc1O 3276907 168192621 /nfs/dbraw/zinc/19/26/21/168192621.db2.gz PSPFTUWBSJMLIV-UHFFFAOYSA-N 0 1 180.203 1.741 50 0 in-vitro ADAAMN COCc1nc2ccc(N)cc2[nH]1 19476657 168196351 /nfs/dbraw/zinc/19/63/51/168196351.db2.gz OZVCPSYMAUVHNG-UHFFFAOYSA-N 0 1 177.207 1.292 50 0 ADAAMN CON1[C@@H]2CCCC[C@@H]2[N-][N+]1=O 4729676 168200772 /nfs/dbraw/zinc/20/07/72/168200772.db2.gz PFUCCCBSNASWTB-NKWVEPMBSA-N 0 1 171.200 1.052 50 0 ADAAMN CO[C@@H]1C[C@@H](C)SC(=S)N1 4555290 168210559 /nfs/dbraw/zinc/21/05/59/168210559.db2.gz AMXBQGMKLKWSLI-RFZPGFLSSA-N 0 1 177.294 1.359 50 0 ADAAMN CO[C@@]1(C)CCSC(=S)N1 4555294 168211935 /nfs/dbraw/zinc/21/19/35/168211935.db2.gz JPKPPHAAZOMEAK-LURJTMIESA-N 0 1 177.294 1.360 50 0 ADAAMN CO[C@H]1C[C@@H](C)SC(=S)N1 4555288 168219402 /nfs/dbraw/zinc/21/94/02/168219402.db2.gz AMXBQGMKLKWSLI-UHNVWZDZSA-N 0 1 177.294 1.359 50 0 ADAAMN CO[C@]1(C)CCSC(=S)N1 4555295 168221961 /nfs/dbraw/zinc/22/19/61/168221961.db2.gz JPKPPHAAZOMEAK-ZCFIWIBFSA-N 0 1 177.294 1.360 50 0 ADAAMN COc1c(C)cnc(CCCO)c1C 60701437 168223234 /nfs/dbraw/zinc/22/32/34/168223234.db2.gz UVRAVNSREMMFJN-UHFFFAOYSA-N 0 1 195.262 1.632 50 0 in-vitro ADAAMN COc1c(C)cnc(CN(C)C)c1C 12481433 168223320 /nfs/dbraw/zinc/22/33/20/168223320.db2.gz YWLJNUAYBRWEJY-UHFFFAOYSA-N 0 1 194.278 1.769 50 0 in-vitro ADAAMN COc1c(O)[nH]c2ccccc2c1=O 264599 168225779 /nfs/dbraw/zinc/22/57/79/168225779.db2.gz RWEKAFBWZRTGBL-UHFFFAOYSA-N 0 1 191.186 1.242 50 0 ADAAMN COc1c(O)ccc(C=O)c1Cl 1621360 168227752 /nfs/dbraw/zinc/22/77/52/168227752.db2.gz TZGDDUJFJAZQEB-UHFFFAOYSA-N 0 1 186.594 1.867 50 0 in-vitro ADAAMN COc1cc(C=O)cc(F)c1O 2583624 168231868 /nfs/dbraw/zinc/23/18/68/168231868.db2.gz OOGOFUKAJDPHDJ-UHFFFAOYSA-N 0 1 170.139 1.352 50 0 ADAAMN COc1cc(C=O)cc(OC)c1O 152926 168232088 /nfs/dbraw/zinc/23/20/88/168232088.db2.gz KCDXJAYRVLXPFO-UHFFFAOYSA-N 0 1 182.175 1.222 50 0 in-vitro,metabolite ADAAMN COc1cc(C=O)c(Cl)cc1O 1621446 168232335 /nfs/dbraw/zinc/23/23/35/168232335.db2.gz ZOKLABLCKDZYOP-UHFFFAOYSA-N 0 1 186.594 1.867 50 0 in-vitro ADAAMN COc1cc(C=O)cc(C=O)c1O 294997 168233062 /nfs/dbraw/zinc/23/30/62/168233062.db2.gz YVNRFQCFZVYDRO-UHFFFAOYSA-N 0 1 180.159 1.026 50 0 ADAAMN COc1cc(Cl)c(O)c(C=O)c1 96295161 168233349 /nfs/dbraw/zinc/23/33/49/168233349.db2.gz QBMCHZROYVXWMF-UHFFFAOYSA-N 0 1 186.594 1.867 50 0 ADAAMN COc1cc(F)c2cn[nH]c2c1 14984137 168235493 /nfs/dbraw/zinc/23/54/93/168235493.db2.gz LBQJKJFSQIFIQF-UHFFFAOYSA-N 0 1 166.155 1.711 50 0 in-vitro ADAAMN COc1cc(O)ccc1C=O 1420501 168237852 /nfs/dbraw/zinc/23/78/52/168237852.db2.gz WBIZZNFQJPOKDK-UHFFFAOYSA-N 0 1 152.149 1.213 50 0 biogenic,in-vitro ADAAMN COc1ccc(C=O)c(O)c1Cl 39615186 168247694 /nfs/dbraw/zinc/24/76/94/168247694.db2.gz REYOHTMEPVOOHY-UHFFFAOYSA-N 0 1 186.594 1.867 50 0 in-vitro ADAAMN COc1ccc(C=O)c(CN(C)C)c1 18052652 168247848 /nfs/dbraw/zinc/24/78/48/168247848.db2.gz OXQYXSNGCVSCMY-UHFFFAOYSA-N 0 1 193.246 1.569 50 0 ADAAMN COc1ccc(CN(C)C)cc1C=O 6677888 168249234 /nfs/dbraw/zinc/24/92/34/168249234.db2.gz FKWQCOYGLJPUQS-UHFFFAOYSA-N 0 1 193.246 1.569 50 0 ADAAMN COc1ccc(CNC2COC2)cc1 71792168 168251854 /nfs/dbraw/zinc/25/18/54/168251854.db2.gz OUZQBOANANCFPD-UHFFFAOYSA-N 0 1 193.246 1.184 50 0 ADAAMN COc1ccc([C@@H]2COCCN2)cc1 2513105 168257728 /nfs/dbraw/zinc/25/77/28/168257728.db2.gz BMCOYPKKBOYPHE-NSHDSACASA-N 0 1 193.246 1.356 50 0 in-vitro ADAAMN COc1ccc([C@H]2COCCN2)cc1 11803327 168258832 /nfs/dbraw/zinc/25/88/32/168258832.db2.gz BMCOYPKKBOYPHE-LLVKDONJSA-N 0 1 193.246 1.356 50 0 in-vitro ADAAMN COc1ccc2c(N)n[nH]c2c1F 95215847 168261079 /nfs/dbraw/zinc/26/10/79/168261079.db2.gz WREPEDRKEDZBOY-UHFFFAOYSA-N 0 1 181.170 1.293 50 0 ADAAMN COc1ccc2c(N)nccc2c1 34579354 168261516 /nfs/dbraw/zinc/26/15/16/168261516.db2.gz CPHNYLVFPAMYLD-UHFFFAOYSA-N 0 1 174.203 1.826 50 0 in-vitro ADAAMN COc1ccc2c(O)cc(=O)[nH]c2c1 100004906 168262181 /nfs/dbraw/zinc/26/21/81/168262181.db2.gz RUWKOLGTLOFEMK-UHFFFAOYSA-N 0 1 191.186 1.242 50 0 in-vitro ADAAMN COc1ccc2c(c1)CC[C@@H](N)C2=O 39410636 168262396 /nfs/dbraw/zinc/26/23/96/168262396.db2.gz YVMVEWTZYMAQEG-SNVBAGLBSA-N 0 1 191.230 1.151 50 0 ADAAMN COc1ccc2c(c1)CC[C@H](N)C2=O 39410635 168262503 /nfs/dbraw/zinc/26/25/03/168262503.db2.gz YVMVEWTZYMAQEG-JTQLQIEISA-N 0 1 191.230 1.151 50 0 ADAAMN COc1ccc2c(c1)nc(CN)n2C 11568672 168264201 /nfs/dbraw/zinc/26/42/01/168264201.db2.gz GQGUVFRJNFDXFI-UHFFFAOYSA-N 0 1 191.234 1.041 50 0 in-vitro ADAAMN COc1ccc2c(c1F)CNC2 95803712 168265575 /nfs/dbraw/zinc/26/55/75/168265575.db2.gz BKQNHBCTNHZNFY-UHFFFAOYSA-N 0 1 167.183 1.438 50 0 in-vitro ADAAMN COc1ccc2nc(C)[nH]c2c1 9940391 168265870 /nfs/dbraw/zinc/26/58/70/168265870.db2.gz KNQUHMCADKEUNP-UHFFFAOYSA-N 0 1 162.192 1.880 50 0 ADAAMN COc1ccc2[nH]cc(F)c(=O)c2n1 75411857 168265929 /nfs/dbraw/zinc/26/59/29/168265929.db2.gz BZXHFOPWZZWASH-UHFFFAOYSA-N 0 1 194.165 1.483 50 0 ADAAMN COc1ccc2nc([C@@H](C)O)[nH]c2c1 13144648 168266161 /nfs/dbraw/zinc/26/61/61/168266161.db2.gz JQWUCRAPWREFES-ZCFIWIBFSA-N 0 1 192.218 1.625 50 0 ADAAMN COc1ccc2nc[nH]c2c1 5424660 168266250 /nfs/dbraw/zinc/26/62/50/168266250.db2.gz ILMHAGCURJPNRZ-UHFFFAOYSA-N 0 1 148.165 1.572 50 0 in-vivo ADAAMN COc1ccc2nc([C@H](C)O)[nH]c2c1 13144649 168266325 /nfs/dbraw/zinc/26/63/25/168266325.db2.gz JQWUCRAPWREFES-LURJTMIESA-N 0 1 192.218 1.625 50 0 ADAAMN COc1ccc2nc(CCO)[nH]c2c1 75976620 168266401 /nfs/dbraw/zinc/26/64/01/168266401.db2.gz CARPLXRQZVWACU-UHFFFAOYSA-N 0 1 192.218 1.106 50 0 ADAAMN COc1ccc2nc(CO)[nH]c2c1 15635515 168266419 /nfs/dbraw/zinc/26/64/19/168266419.db2.gz VFKGGGIPGOQNRO-UHFFFAOYSA-N 0 1 178.191 1.064 50 0 in-vitro ADAAMN COc1ccc2nc[nH]c2c1C 95924638 168266470 /nfs/dbraw/zinc/26/64/70/168266470.db2.gz AATWEYWNIHXOFA-UHFFFAOYSA-N 0 1 162.192 1.880 50 0 in-vitro ADAAMN COc1ccc2[nH]c(CN)nc2c1 19088674 168266593 /nfs/dbraw/zinc/26/65/93/168266593.db2.gz FVXQBRISRBHAAL-UHFFFAOYSA-N 0 1 177.207 1.030 50 0 ADAAMN COc1ccc2[nH+]c(C(=O)[O-])cn2c1 84352485 168266850 /nfs/dbraw/zinc/26/68/50/168266850.db2.gz IZMWSZOKMOYZDD-UHFFFAOYSA-N 0 1 192.174 1.041 50 0 in-vitro ADAAMN COc1ccc2ccncc2c1N 337063 168267002 /nfs/dbraw/zinc/26/70/02/168267002.db2.gz YMYXYGWPFNZEET-UHFFFAOYSA-N 0 1 174.203 1.826 50 0 ADAAMN COc1ccc2nc(CN)sc2c1 31894565 168267021 /nfs/dbraw/zinc/26/70/21/168267021.db2.gz SECWFYLMUGUXLS-UHFFFAOYSA-N 0 1 194.259 1.764 50 0 ADAAMN COc1cccc(-c2nnc[nH]2)c1 32220295 168267080 /nfs/dbraw/zinc/26/70/80/168267080.db2.gz SYIYZFMMXUUGJW-UHFFFAOYSA-N 0 1 175.191 1.480 50 0 ADAAMN COc1cccc(CNC2COC2)c1 76635736 168269126 /nfs/dbraw/zinc/26/91/26/168269126.db2.gz DUSACLYQDYZAJQ-UHFFFAOYSA-N 0 1 193.246 1.184 50 0 ADAAMN COc1cccc2[nH]c(N)nc12 95643266 168275713 /nfs/dbraw/zinc/27/57/13/168275713.db2.gz JXZONHOHNHEXOQ-UHFFFAOYSA-N 0 1 163.180 1.154 50 0 in-vitro ADAAMN COc1cccc2cc(CN)oc12 26422721 168276244 /nfs/dbraw/zinc/27/62/44/168276244.db2.gz ZPDXFVTYOVORRW-UHFFFAOYSA-N 0 1 177.203 1.900 50 0 in-vitro ADAAMN COc1ccccc1-c1cn[nH]n1 13671871 168276349 /nfs/dbraw/zinc/27/63/49/168276349.db2.gz DXFUGJOFNXTOGO-UHFFFAOYSA-N 0 1 175.191 1.480 50 0 ADAAMN COc1ccccc1[C@@H]1CNCCO1 11803017 168277265 /nfs/dbraw/zinc/27/72/65/168277265.db2.gz RPCKHOCCYPQVAF-NSHDSACASA-N 0 1 193.246 1.356 50 0 in-vitro ADAAMN COc1ccccc1[C@H]1CNCCO1 11803019 168278891 /nfs/dbraw/zinc/27/88/91/168278891.db2.gz RPCKHOCCYPQVAF-LLVKDONJSA-N 0 1 193.246 1.356 50 0 in-vitro ADAAMN COc1cncc2cc[nH]c12 89220875 168280954 /nfs/dbraw/zinc/28/09/54/168280954.db2.gz BOTAQFSSFRYBON-UHFFFAOYSA-N 0 1 148.165 1.572 50 0 ADAAMN COc1nc(Cl)nc2[nH]ncc12 32142250 168283873 /nfs/dbraw/zinc/28/38/73/168283873.db2.gz IYMIVDJSVSTKCB-UHFFFAOYSA-N 0 1 184.586 1.015 50 0 ADAAMN COc1nc(C(F)(F)F)cc(=O)[nH]1 39117342 168284008 /nfs/dbraw/zinc/28/40/08/168284008.db2.gz ILOOCRYHYUMTKL-UHFFFAOYSA-N 0 1 194.112 1.210 50 0 in-vitro ADAAMN COc1nc2ccc(N)cc2[nH]1 87117041 168284105 /nfs/dbraw/zinc/28/41/05/168284105.db2.gz CKEOCMAONBGNGL-UHFFFAOYSA-N 0 1 163.180 1.154 50 0 in-vitro ADAAMN COc1nc(Cl)nc2nc[nH]c12 32299856 168284687 /nfs/dbraw/zinc/28/46/87/168284687.db2.gz MTDSMFYWSAISJR-UHFFFAOYSA-N 0 1 184.586 1.015 50 0 in-vitro ADAAMN CSC1=NC(C)(C)C=C(C)N1 5497586 168297747 /nfs/dbraw/zinc/29/77/47/168297747.db2.gz XEECXGYFDOJDNN-UHFFFAOYSA-N 0 1 170.281 1.991 50 0 ADAAMN CSC1=N[C@H]2CCCC[C@@H]2N1 124923 168298411 /nfs/dbraw/zinc/29/84/11/168298411.db2.gz FVJCNNOGUKBRLG-BQBZGAKWSA-N 0 1 170.281 1.620 50 0 ADAAMN CSC1=N[C@H]2CCCC[C@H]2N1 124921 168298965 /nfs/dbraw/zinc/29/89/65/168298965.db2.gz FVJCNNOGUKBRLG-KNVOCYPGSA-N 0 1 170.281 1.620 50 0 ADAAMN CSC1=N[C@@H]2CCCC[C@H]2N1 124925 168299261 /nfs/dbraw/zinc/29/92/61/168299261.db2.gz FVJCNNOGUKBRLG-RNFRBKRXSA-N 0 1 170.281 1.620 50 0 ADAAMN CSCCCN1CCOCC1 19642311 168301580 /nfs/dbraw/zinc/30/15/80/168301580.db2.gz ODWGKWSTUATCOV-UHFFFAOYSA-N 0 1 175.297 1.072 50 0 ADAAMN CSc1cc(C=O)ccc1O 90556912 168309408 /nfs/dbraw/zinc/30/94/08/168309408.db2.gz RLCCVYXEGMAEJW-UHFFFAOYSA-N 0 1 168.217 1.927 50 0 in-vitro ADAAMN CSc1cccc(NC(=O)CN)c1 19505412 168312635 /nfs/dbraw/zinc/31/26/35/168312635.db2.gz STDZMBLTRDSZDA-UHFFFAOYSA-N 0 1 196.275 1.306 50 0 ADAAMN CSc1nc(Cl)cc(NN)n1 1398324 168314111 /nfs/dbraw/zinc/31/41/11/168314111.db2.gz MIAZWEMERMKRCU-UHFFFAOYSA-N 0 1 190.659 1.138 50 0 in-vitro ADAAMN CSc1ncc(Cl)c(CN)n1 82636345 168316041 /nfs/dbraw/zinc/31/60/41/168316041.db2.gz XJUFMISHXIKMHY-UHFFFAOYSA-N 0 1 189.671 1.311 50 0 ADAAMN CSc1ncc(C(C)=O)c(=O)[nH]1 67601815 168316093 /nfs/dbraw/zinc/31/60/93/168316093.db2.gz OSHIUGGSPALBMW-UHFFFAOYSA-N 0 1 184.220 1.107 50 0 ADAAMN CSc1n[nH]c(=S)s1 2269606 168317419 /nfs/dbraw/zinc/31/74/19/168317419.db2.gz CFWGYKRJMYXYND-UHFFFAOYSA-N 0 1 164.280 1.549 50 0 in-vitro ADAAMN C[C@@H](C(=O)[O-])[N@@H+](C)C1CCCCC1 11864720 168327271 /nfs/dbraw/zinc/32/72/71/168327271.db2.gz WTDHSXGBDZBWAW-QMMMGPOBSA-N 0 1 185.267 1.724 50 0 ADAAMN C[C@@H](C(=O)[O-])[N@H+]1CCCC[C@H]1C 11864320 168327414 /nfs/dbraw/zinc/32/74/14/168327414.db2.gz XTWLLIPDGZRPDD-SFYZADRCSA-N 0 1 171.240 1.334 50 0 in-vitro ADAAMN C[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H](C)C1 11953961 168327782 /nfs/dbraw/zinc/32/77/82/168327782.db2.gz OCZRLJCNPUUQIX-SFYZADRCSA-N 0 1 171.240 1.191 50 0 in-vitro ADAAMN C[C@@H](C(=O)[O-])[N@@H+](C)Cc1ccccc1 345752 168328388 /nfs/dbraw/zinc/32/83/88/168328388.db2.gz YEJHUOTUSORYPX-VIFPVBQESA-N 0 1 193.246 1.592 50 0 in-vitro ADAAMN C[C@@H](CC(=O)[O-])[N@H+]1CCCC[C@H]1C 35751238 168335036 /nfs/dbraw/zinc/33/50/36/168335036.db2.gz LICCVDJZFCJLHJ-BDAKNGLRSA-N 0 1 185.267 1.724 50 0 ADAAMN C[C@@H](CC(=O)[O-])[N@H+]1CCC[C@@H](C)C1 35751422 168336440 /nfs/dbraw/zinc/33/64/40/168336440.db2.gz MLOBZWDEVQJGKJ-BDAKNGLRSA-N 0 1 185.267 1.582 50 0 ADAAMN C[C@@H](C[N@H+]1CCC[C@@H](C)C1)C(=O)[O-] 101308366 168347243 /nfs/dbraw/zinc/34/72/43/168347243.db2.gz JGMDXBMPZJSQPU-BDAKNGLRSA-N 0 1 185.267 1.439 50 0 ADAAMN C[C@@H](C[N@H+]1CCCC[C@H]1C)C(=O)[O-] 242722886 168347399 /nfs/dbraw/zinc/34/73/99/168347399.db2.gz XYBWCTWNHKLUSM-DTWKUNHWSA-N 0 1 185.267 1.582 50 0 ADAAMN C[C@@H](C[N@H+]1CCCC[C@@H]1C)C(=O)[O-] 101308989 168347468 /nfs/dbraw/zinc/34/74/68/168347468.db2.gz XYBWCTWNHKLUSM-IUCAKERBSA-N 0 1 185.267 1.582 50 0 ADAAMN C[C@@H](N)C(=O)Cc1ccccc1 74340927 168357541 /nfs/dbraw/zinc/35/75/41/168357541.db2.gz KGRCBWKTZCOZFX-MRVPVSSYSA-N 0 1 163.220 1.145 50 0 in-vitro ADAAMN C[C@@H](N)C(=O)c1ccc(Cl)cc1 53194816 168357981 /nfs/dbraw/zinc/35/79/81/168357981.db2.gz PWNZKQBNTIOCAT-ZCFIWIBFSA-N 0 1 183.638 1.870 50 0 in-vitro ADAAMN C[C@@H](N)C(=O)c1cccc(Cl)c1 88330331 168360396 /nfs/dbraw/zinc/36/03/96/168360396.db2.gz RDWWHMAISJGIDU-ZCFIWIBFSA-N 0 1 183.638 1.870 50 0 in-vitro ADAAMN C[C@@H](N)C(=O)c1ccc(F)cc1F 71499636 168360451 /nfs/dbraw/zinc/36/04/51/168360451.db2.gz RIYPWWKLGKYLSG-RXMQYKEDSA-N 0 1 185.173 1.495 50 0 ADAAMN C[C@@H](N)C(=O)c1ccccc1 53165482 168360961 /nfs/dbraw/zinc/36/09/61/168360961.db2.gz PUAQLLVFLMYYJJ-SSDOTTSWSA-N 0 1 149.193 1.217 50 0 biogenic,in-vitro ADAAMN C[C@@H](N)c1nc2c(s1)COCC2 41059207 168371596 /nfs/dbraw/zinc/37/15/96/168371596.db2.gz YKJNMGKMGBNRJM-RXMQYKEDSA-N 0 1 184.264 1.236 50 0 ADAAMN C[C@@H](N)c1nnc2n1CCCCC2 9953657 168373451 /nfs/dbraw/zinc/37/34/51/168373451.db2.gz WQCTXDFTGIHMRX-SSDOTTSWSA-N 0 1 180.255 1.024 50 0 ADAAMN C[C@@H](N)c1noc(C(F)(F)F)n1 36765066 168373509 /nfs/dbraw/zinc/37/35/09/168373509.db2.gz APIHQVPWSRBKOH-UWTATZPHSA-N 0 1 181.117 1.108 50 0 ADAAMN C[C@@H](N)c1noc(C(F)F)n1 88611651 168374143 /nfs/dbraw/zinc/37/41/43/168374143.db2.gz FXYCMEDFGMVZBX-UWTATZPHSA-N 0 1 163.127 1.027 50 0 in-vitro ADAAMN C[C@@H](N)c1nncn1C1CCCC1 15080803 168374360 /nfs/dbraw/zinc/37/43/60/168374360.db2.gz VUTRVRLUSOBYCX-SSDOTTSWSA-N 0 1 180.255 1.413 50 0 ADAAMN C[C@@H](N)c1nccs1 11631701 168375799 /nfs/dbraw/zinc/37/57/99/168375799.db2.gz DUOLTCNKKZZNIC-SCSAIBSYSA-N 0 1 128.200 1.163 50 0 in-vitro ADAAMN C[C@@H](N)c1nccc(C(F)(F)F)n1 70947567 168375897 /nfs/dbraw/zinc/37/58/97/168375897.db2.gz DQJVBYWUPLZKPB-SCSAIBSYSA-N 0 1 191.156 1.515 50 0 ADAAMN C[C@@H]1CN[C@H](c2ccccc2)CO1 63003488 168458634 /nfs/dbraw/zinc/45/86/34/168458634.db2.gz NEQYKFXOOFIYJZ-KOLCDFICSA-N 0 1 177.247 1.736 50 0 in-vitro ADAAMN C[C@@H]1C[C@@H]1c1ccc(CN)o1 22221776 168472555 /nfs/dbraw/zinc/47/25/55/168472555.db2.gz HHJHAYJSCJKLHL-SVRRBLITSA-N 0 1 151.209 1.862 50 0 in-vitro ADAAMN C[C@H](N)C(=O)c1ccc(F)cc1F 71499635 168543423 /nfs/dbraw/zinc/54/34/23/168543423.db2.gz RIYPWWKLGKYLSG-YFKPBYRVSA-N 0 1 185.173 1.495 50 0 ADAAMN Cc1cc(C)c2[nH]c(CO)nc2n1 149817856 168744196 /nfs/dbraw/zinc/74/41/96/168744196.db2.gz KKQIUNASZAWCJV-UHFFFAOYSA-N 0 1 177.207 1.067 50 0 ADAAMN Cc1cc(N)cc2[nH]ncc12 14984625 168766491 /nfs/dbraw/zinc/76/64/91/168766491.db2.gz AKINGKUOTZMZTO-UHFFFAOYSA-N 0 1 147.181 1.454 50 0 in-vitro ADAAMN Cc1cc2[nH]ncc2cc1O 37594156 168784199 /nfs/dbraw/zinc/78/41/99/168784199.db2.gz NTOBXXNRFCWTAH-UHFFFAOYSA-N 0 1 148.165 1.577 50 0 in-vitro ADAAMN Cc1ccc(-c2ncc(CO)[nH]2)cc1 39369385 168795739 /nfs/dbraw/zinc/79/57/39/168795739.db2.gz NWXSBLKHDZDTRB-UHFFFAOYSA-N 0 1 188.230 1.877 50 0 ADAAMN Cc1ccc(Nc2n[nH]c(N)n2)cc1 39203358 168828492 /nfs/dbraw/zinc/82/84/92/168828492.db2.gz NBIHCSWIGABDMC-UHFFFAOYSA-N 0 1 189.222 1.439 50 0 ADAAMN Cc1ccc2[nH]nnc2c1 406978 168856929 /nfs/dbraw/zinc/85/69/29/168856929.db2.gz LRUDIIUSNGCQKF-UHFFFAOYSA-N 0 1 133.154 1.266 50 0 in-vitro ADAAMN Cc1ccc2nn[nH]c2c1 406978 168856931 /nfs/dbraw/zinc/85/69/31/168856931.db2.gz LRUDIIUSNGCQKF-UHFFFAOYSA-N 0 1 133.154 1.266 50 0 in-vitro ADAAMN Cc1cccn2cc(C(=O)[O-])[nH+]c12 2549452 168884661 /nfs/dbraw/zinc/88/46/61/168884661.db2.gz GZSGOOWNEOBWCG-UHFFFAOYSA-N 0 1 176.175 1.341 50 0 in-vitro ADAAMN Cc1csc(=S)n1O 1589244 168918991 /nfs/dbraw/zinc/91/89/91/168918991.db2.gz LOKDIDVKVVVVHK-UHFFFAOYSA-N 0 1 147.224 1.825 50 0 in-vitro ADAAMN Cc1n[nH]c(C(C)C)n1 36960620 168933815 /nfs/dbraw/zinc/93/38/15/168933815.db2.gz LDTVMYHINZSUPV-UHFFFAOYSA-N 0 1 125.175 1.237 50 0 ADAAMN Cc1nc(Cl)c2[nH]cnc2n1 6556289 168943025 /nfs/dbraw/zinc/94/30/25/168943025.db2.gz KKTMNZXPLHVDBC-UHFFFAOYSA-N 0 1 168.587 1.315 50 0 ADAAMN Cc1[nH]c2c([nH+]1)CCC[C@H]2C(=O)[O-] 76089171 168954757 /nfs/dbraw/zinc/95/47/57/168954757.db2.gz HVPNECYOQDSLBF-ZCFIWIBFSA-N 0 1 180.207 1.223 50 0 ADAAMN Cc1noc(N)c1C1=CCN(C)CC1 75581341 169002085 /nfs/dbraw/zinc/00/20/85/169002085.db2.gz AOLZOODACUUEQH-UHFFFAOYSA-N 0 1 193.250 1.284 50 0 ADAAMN Cc1oc(-c2ccco2)nc1CN 16124534 169006469 /nfs/dbraw/zinc/00/64/69/169006469.db2.gz OOKUDEISCIWTNK-UHFFFAOYSA-N 0 1 178.191 1.702 50 0 ADAAMN Cc1oc(-c2ccncc2)nc1CN 16124529 169006801 /nfs/dbraw/zinc/00/68/01/169006801.db2.gz UQCRUMHPDSDVHX-UHFFFAOYSA-N 0 1 189.218 1.504 50 0 ADAAMN Cc1oc(-c2cccnc2)nc1CN 16124532 169007022 /nfs/dbraw/zinc/00/70/22/169007022.db2.gz VUABIAQINWSQDQ-UHFFFAOYSA-N 0 1 189.218 1.504 50 0 ADAAMN Cc1oc(-c2ccoc2)nc1CN 16124537 169007821 /nfs/dbraw/zinc/00/78/21/169007821.db2.gz QNOZACQHDSTEKJ-UHFFFAOYSA-N 0 1 178.191 1.702 50 0 ADAAMN Clc1cc2[nH]cnc2cn1 36533554 169022542 /nfs/dbraw/zinc/02/25/42/169022542.db2.gz GDXABUJCXZZPBI-UHFFFAOYSA-N 0 1 153.572 1.611 50 0 ADAAMN Clc1ccc(CNC2COC2)cc1 71792159 169022742 /nfs/dbraw/zinc/02/27/42/169022742.db2.gz KIVUAOMZENFUPW-UHFFFAOYSA-N 0 1 197.665 1.828 50 0 ADAAMN Clc1ccc2[nH]nnc2c1 5425428 169022877 /nfs/dbraw/zinc/02/28/77/169022877.db2.gz PZBQVZFITSVHAW-UHFFFAOYSA-N 0 1 153.572 1.611 50 0 in-vitro ADAAMN Clc1ccc([C@@H]2NCCO2)cc1 49805880 169022972 /nfs/dbraw/zinc/02/29/72/169022972.db2.gz CCIILNOBNOHYOX-SECBINFHSA-N 0 1 183.638 1.958 50 0 ADAAMN Clc1ccc([C@H]2NCCO2)cc1 49805881 169023077 /nfs/dbraw/zinc/02/30/77/169023077.db2.gz CCIILNOBNOHYOX-VIFPVBQESA-N 0 1 183.638 1.958 50 0 ADAAMN Clc1ccc(CNC2CC2)nn1 66322957 169023634 /nfs/dbraw/zinc/02/36/34/169023634.db2.gz KSOUYMJPPURPOA-UHFFFAOYSA-N 0 1 183.642 1.382 50 0 in-vitro ADAAMN Clc1ccc2cncn2c1 95835727 169023650 /nfs/dbraw/zinc/02/36/50/169023650.db2.gz NYMGZMIJPCIHBW-UHFFFAOYSA-N 0 1 152.584 1.988 50 0 in-vitro ADAAMN Clc1ccc2c(n1)CNC2 35269972 169023948 /nfs/dbraw/zinc/02/39/48/169023948.db2.gz MSLXPRCFQNRAPN-UHFFFAOYSA-N 0 1 154.600 1.338 50 0 in-vitro ADAAMN Clc1cccc2[nH]nnc12 22124655 169025027 /nfs/dbraw/zinc/02/50/27/169025027.db2.gz NGKNMHFWZMHABQ-UHFFFAOYSA-N 0 1 153.572 1.611 50 0 ADAAMN Clc1cccc(CNC2COC2)c1 71792158 169025651 /nfs/dbraw/zinc/02/56/51/169025651.db2.gz XKIMDEJZNJMZLI-UHFFFAOYSA-N 0 1 197.665 1.828 50 0 ADAAMN Clc1cnc2c(c1)CNC2 82843736 169026369 /nfs/dbraw/zinc/02/63/69/169026369.db2.gz FXUJHAAUYSPGGK-UHFFFAOYSA-N 0 1 154.600 1.338 50 0 ADAAMN Clc1cncc2nc[nH]c12 42750018 169026740 /nfs/dbraw/zinc/02/67/40/169026740.db2.gz LQUJKUXIIDQDTD-UHFFFAOYSA-N 0 1 153.572 1.611 50 0 ADAAMN Clc1nccc2[nH]cnc12 6500009 169027166 /nfs/dbraw/zinc/02/71/66/169027166.db2.gz DHJMLXBBZRWBPW-UHFFFAOYSA-N 0 1 153.572 1.611 50 0 ADAAMN Clc1nnc(Cl)c2[nH]cnc12 4760945 169028365 /nfs/dbraw/zinc/02/83/65/169028365.db2.gz KDFRQLMTRRFLKG-UHFFFAOYSA-N 0 1 189.005 1.660 50 0 ADAAMN Cn1c(=O)cc(O)c2ccccc21 18190627 169029671 /nfs/dbraw/zinc/02/96/71/169029671.db2.gz RTNPPPQVXREFKX-UHFFFAOYSA-N 0 1 175.187 1.244 50 0 biogenic,in-vitro ADAAMN Cn1c(=S)[nH]c2sccc2c1=O 6537275 169030478 /nfs/dbraw/zinc/03/04/78/169030478.db2.gz YZHNKLQNNXOOMN-UHFFFAOYSA-N 0 1 198.272 1.658 50 0 in-vitro ADAAMN Cn1c(=S)[nH]c2ccsc2c1=O 12504963 169030543 /nfs/dbraw/zinc/03/05/43/169030543.db2.gz NUWPXBHTEMDQJU-UHFFFAOYSA-N 0 1 198.272 1.658 50 0 in-vitro ADAAMN Cn1c(=S)[nH]c2ccccc2c1=O 3886416 169031191 /nfs/dbraw/zinc/03/11/91/169031191.db2.gz NVINMHFLRZHVKS-UHFFFAOYSA-N 0 1 192.243 1.596 50 0 in-vitro ADAAMN Cn1c(N)nc2cc(F)ccc21 36899016 169032141 /nfs/dbraw/zinc/03/21/41/169032141.db2.gz XURFLYNSPWZPFW-UHFFFAOYSA-N 0 1 165.171 1.295 50 0 in-vitro ADAAMN Cn1c(N)nc2c3ccncc3ccc21 13282312 169032371 /nfs/dbraw/zinc/03/23/71/169032371.db2.gz ADHARTAVWVLWEN-UHFFFAOYSA-N 0 1 198.229 1.704 50 0 in-vitro ADAAMN Cn1c(CN)nc2ccccc21 307768 169032945 /nfs/dbraw/zinc/03/29/45/169032945.db2.gz GFQZSGGPNZDNBC-UHFFFAOYSA-N 0 1 161.208 1.032 50 0 ADAAMN Cn1c(CN)nc2ccc(F)cc21 52124460 169033309 /nfs/dbraw/zinc/03/33/09/169033309.db2.gz GWDVYMJGXPRCGT-UHFFFAOYSA-N 0 1 179.198 1.171 50 0 in-vitro ADAAMN Cn1c(CN)nc2cc(Cl)ccc21 11568669 169033394 /nfs/dbraw/zinc/03/33/94/169033394.db2.gz SPLIVFYNGMDOBZ-UHFFFAOYSA-N 0 1 195.653 1.685 50 0 ADAAMN Cn1c(N)nc2cc(Cl)ccc21 5116680 169033479 /nfs/dbraw/zinc/03/34/79/169033479.db2.gz QZDYOBDSZXQLIW-UHFFFAOYSA-N 0 1 181.626 1.809 50 0 in-vitro ADAAMN Cn1c(CN)nc2cccc(Cl)c21 37443475 169033633 /nfs/dbraw/zinc/03/36/33/169033633.db2.gz YBRDEGYDWOYRLR-UHFFFAOYSA-N 0 1 195.653 1.685 50 0 in-vitro ADAAMN Cn1c(CN)nc2cc(F)ccc21 37439210 169033776 /nfs/dbraw/zinc/03/37/76/169033776.db2.gz QCMOSFGWLQSUCN-UHFFFAOYSA-N 0 1 179.198 1.171 50 0 in-vitro ADAAMN Cn1c(N)nc2ccccc21 163724 169035154 /nfs/dbraw/zinc/03/51/54/169035154.db2.gz XDFZKQJLNGNJAN-UHFFFAOYSA-N 0 1 147.181 1.156 50 0 in-vitro ADAAMN Cn1c(N)nc2cccc(Cl)c21 36899015 169035287 /nfs/dbraw/zinc/03/52/87/169035287.db2.gz SXLPXHZFEJYXBB-UHFFFAOYSA-N 0 1 181.626 1.809 50 0 in-vitro ADAAMN Cn1c(=O)cc(O)c2ccccc21 103644054 169035605 /nfs/dbraw/zinc/03/56/05/169035605.db2.gz VWRAQWACTKTNAO-UHFFFAOYSA-N 0 1 175.187 1.244 50 0 ADAAMN Cn1cccc1CNCc1ccco1 7523738 169049313 /nfs/dbraw/zinc/04/93/13/169049313.db2.gz OPHLVQQCUYMCQV-UHFFFAOYSA-N 0 1 190.246 1.908 50 0 ADAAMN Cn1ccnc1[C@H](N)c1ccccc1 3888548 169053180 /nfs/dbraw/zinc/05/31/80/169053180.db2.gz NXDJOGFBTIDOQK-SNVBAGLBSA-N 0 1 187.246 1.468 50 0 in-vitro ADAAMN Cn1ccnc1[C@@H](N)c1ccccc1 3888549 169053410 /nfs/dbraw/zinc/05/34/10/169053410.db2.gz NXDJOGFBTIDOQK-JTQLQIEISA-N 0 1 187.246 1.468 50 0 in-vitro ADAAMN Cn1cnc2cccc(N)c21 34413432 169057592 /nfs/dbraw/zinc/05/75/92/169057592.db2.gz PRFCNMRCNKHJLO-UHFFFAOYSA-N 0 1 147.181 1.156 50 0 in-vitro ADAAMN CN1N=C(c2ccccc2)CC1=O 100151013 169059706 /nfs/dbraw/zinc/05/97/06/169059706.db2.gz NRFHROYGWWFLKU-UHFFFAOYSA-N 0 1 174.203 1.793 50 0 ADAAMN Cn1nc(CN)c(Cl)c1Cl 12394333 169061065 /nfs/dbraw/zinc/06/10/65/169061065.db2.gz ACKDGAGWVNOOAZ-UHFFFAOYSA-N 0 1 180.038 1.186 50 0 ADAAMN FC(F)(F)c1ccc2[nH]nnc2c1 20436614 169072244 /nfs/dbraw/zinc/07/22/44/169072244.db2.gz GLSKMRNRRMNAQS-UHFFFAOYSA-N 0 1 187.124 1.977 50 0 in-vitro ADAAMN FC(F)(F)c1cnc[nH]1 8698428 169072269 /nfs/dbraw/zinc/07/22/69/169072269.db2.gz DFLGRTIPTPCKPJ-UHFFFAOYSA-N 0 1 136.076 1.429 50 0 in-vitro ADAAMN FC(F)(F)c1cnc2c(c1)CNC2 71791092 169072473 /nfs/dbraw/zinc/07/24/73/169072473.db2.gz SXVAWVOBVDWMMD-UHFFFAOYSA-N 0 1 188.152 1.704 50 0 ADAAMN FC(F)(F)c1cc2n(n1)CCNC2 83277732 169072829 /nfs/dbraw/zinc/07/28/29/169072829.db2.gz UHWFJKFWEYJJJK-UHFFFAOYSA-N 0 1 191.156 1.005 50 0 ADAAMN FC(F)(F)c1ccc2c(n1)CNC2 72190635 169073064 /nfs/dbraw/zinc/07/30/64/169073064.db2.gz RXRGPQZDUXFAAD-UHFFFAOYSA-N 0 1 188.152 1.704 50 0 ADAAMN FC(F)c1[nH]nc2c1CCC2 12394534 169073975 /nfs/dbraw/zinc/07/39/75/169073975.db2.gz MKIHPDJBJQHUDL-UHFFFAOYSA-N 0 1 158.151 1.836 50 0 ADAAMN FC(F)n1ccnc1CNC1CC1 20285931 169074723 /nfs/dbraw/zinc/07/47/23/169074723.db2.gz VLTCUTZORLVKPS-UHFFFAOYSA-N 0 1 187.193 1.530 50 0 ADAAMN FC(F)CNCC1CCC1 37755862 169075122 /nfs/dbraw/zinc/07/51/22/169075122.db2.gz KPYZWBAPTXFEPM-UHFFFAOYSA-N 0 1 149.184 1.641 50 0 ADAAMN Fc1cc2nn[nH]c2cc1F 5613485 169081279 /nfs/dbraw/zinc/08/12/79/169081279.db2.gz GBJIBWNCPDPNEC-UHFFFAOYSA-N 0 1 155.107 1.236 50 0 ADAAMN Fc1cc2nn[nH]c2cc1Cl 152702 169081865 /nfs/dbraw/zinc/08/18/65/169081865.db2.gz BGHCUTSZEKZIEP-UHFFFAOYSA-N 0 1 171.562 1.750 50 0 in-vitro ADAAMN Fc1ccc(Nc2nnns2)cc1 118243 169083413 /nfs/dbraw/zinc/08/34/13/169083413.db2.gz SVJUYKBOHMOAJO-UHFFFAOYSA-N 0 1 196.210 1.816 50 0 ADAAMN Fc1ccc([C@@H]2CNCCO2)cc1F 37405088 169084121 /nfs/dbraw/zinc/08/41/21/169084121.db2.gz VPRWAYIZWAKYTD-JTQLQIEISA-N 0 1 199.200 1.626 50 0 in-vitro ADAAMN Fc1ccc([C@@H]2CNCCO2)c(F)c1 37405086 169084168 /nfs/dbraw/zinc/08/41/68/169084168.db2.gz ZFZKCZYADBGBHY-JTQLQIEISA-N 0 1 199.200 1.626 50 0 in-vitro ADAAMN Fc1ccc([C@H]2CNCCO2)cc1F 37405089 169084801 /nfs/dbraw/zinc/08/48/01/169084801.db2.gz VPRWAYIZWAKYTD-SNVBAGLBSA-N 0 1 199.200 1.626 50 0 in-vitro ADAAMN Fc1ccc2nc[nH]c2c1 32497100 169084847 /nfs/dbraw/zinc/08/48/47/169084847.db2.gz ZDSUKNAKOLBIPX-UHFFFAOYSA-N 0 1 136.129 1.702 50 0 in-vitro ADAAMN Fc1ccc([C@H]2CNCCO2)c(F)c1 37405087 169085018 /nfs/dbraw/zinc/08/50/18/169085018.db2.gz ZFZKCZYADBGBHY-SNVBAGLBSA-N 0 1 199.200 1.626 50 0 in-vitro ADAAMN Fc1ccc2[nH]nnc2c1 32175158 169086817 /nfs/dbraw/zinc/08/68/17/169086817.db2.gz SYGGDXKMRDPIKQ-UHFFFAOYSA-N 0 1 137.117 1.097 50 0 in-vitro ADAAMN Fc1cccc(-c2nnc[nH]2)c1 62718983 169086868 /nfs/dbraw/zinc/08/68/68/169086868.db2.gz RFFDELXTQCRWKB-UHFFFAOYSA-N 0 1 163.155 1.611 50 0 ADAAMN Fc1ccccc1-c1nc[nH]n1 79792881 169087748 /nfs/dbraw/zinc/08/77/48/169087748.db2.gz KHBZSRUEXQMPOS-UHFFFAOYSA-N 0 1 163.155 1.611 50 0 ADAAMN Fc1cccc2c1CNCCO2 107121131 169087786 /nfs/dbraw/zinc/08/77/86/169087786.db2.gz KCQUZQKHNJYTTE-UHFFFAOYSA-N 0 1 167.183 1.308 50 0 in-vitro ADAAMN Fc1nc(Cl)c2[nH]cnc2n1 6585256 169088886 /nfs/dbraw/zinc/08/88/86/169088886.db2.gz UNRIYCIDCQDGQE-UHFFFAOYSA-N 0 1 172.550 1.145 50 0 in-vivo ADAAMN Fc1ccccc1[C@@H]1CNCCO1 11803005 169089271 /nfs/dbraw/zinc/08/92/71/169089271.db2.gz PBQOCFSZEFFTKV-JTQLQIEISA-N 0 1 181.210 1.487 50 0 in-vitro ADAAMN Fc1ccccc1[C@H]1CNCCO1 11803007 169089793 /nfs/dbraw/zinc/08/97/93/169089793.db2.gz PBQOCFSZEFFTKV-SNVBAGLBSA-N 0 1 181.210 1.487 50 0 in-vitro ADAAMN NC(=[NH2+])c1cc([O-])cc(Cl)c1 40448122 169139007 /nfs/dbraw/zinc/13/90/07/169139007.db2.gz HHZTWSJEUTUDDX-UHFFFAOYSA-N 0 1 170.599 1.330 50 0 ADAAMN N=C(N)c1c(F)cccc1F 1437471 169140029 /nfs/dbraw/zinc/14/00/29/169140029.db2.gz VCGXHAPBHZDDDJ-UHFFFAOYSA-N 0 1 156.135 1.249 50 0 in-vitro ADAAMN N=C(N)c1c(F)cc(F)cc1F 2599224 169140166 /nfs/dbraw/zinc/14/01/66/169140166.db2.gz CYZIWQQIIHNZKB-UHFFFAOYSA-N 0 1 174.125 1.388 50 0 in-vitro ADAAMN N=C(N)c1ncccc1Cl 34553101 169140857 /nfs/dbraw/zinc/14/08/57/169140857.db2.gz DFHFUKXIEFZQDR-UHFFFAOYSA-N 0 1 155.588 1.019 50 0 in-vitro ADAAMN N=C(N)c1ncccc1C(F)(F)F 20286599 169141192 /nfs/dbraw/zinc/14/11/92/169141192.db2.gz HCXKNFZGDIYIBO-UHFFFAOYSA-N 0 1 189.140 1.384 50 0 ADAAMN N=C(NN)c1ccc2ccccc2n1 42038483 169143196 /nfs/dbraw/zinc/14/31/96/169143196.db2.gz WNIZZMOQFRUDCK-UHFFFAOYSA-N 0 1 186.218 1.023 50 0 in-vitro ADAAMN N=Cc1ccc(O)cc1O 4591290 169145058 /nfs/dbraw/zinc/14/50/58/169145058.db2.gz KFOWAWGTHHAOBJ-UHFFFAOYSA-N 0 1 137.138 1.095 50 0 ADAAMN N=C1CCCS1 100006757 169145477 /nfs/dbraw/zinc/14/54/77/169145477.db2.gz CNHYKKNIIGEXAY-UHFFFAOYSA-N 0 1 101.174 1.491 50 0 in-vitro ADAAMN NC(=S)Nc1ccc2nc[nH]c2c1 6813648 169166217 /nfs/dbraw/zinc/16/62/17/169166217.db2.gz LMLIAPGENYZGFD-UHFFFAOYSA-N 0 1 192.247 1.218 50 0 ADAAMN NC1(C(=O)c2ccc(F)cc2)CC1 11630584 169168862 /nfs/dbraw/zinc/16/88/62/169168862.db2.gz ITQVHZVUOXTRNV-UHFFFAOYSA-N 0 1 179.194 1.500 50 0 in-vitro ADAAMN NC1(C(=O)c2ccccc2)CC1 11630576 169169760 /nfs/dbraw/zinc/16/97/60/169169760.db2.gz XCXPTIZEOQRRLJ-UHFFFAOYSA-N 0 1 161.204 1.361 50 0 ADAAMN NCc1cc(-c2ccccc2F)no1 35655514 169218368 /nfs/dbraw/zinc/21/83/68/169218368.db2.gz LTQAXBKYVMMKCG-UHFFFAOYSA-N 0 1 192.193 1.939 50 0 in-vitro ADAAMN NCc1cc(-c2ccc(F)cc2)no1 20440801 169218402 /nfs/dbraw/zinc/21/84/02/169218402.db2.gz YUGXVCNCLFEENW-UHFFFAOYSA-N 0 1 192.193 1.939 50 0 in-vitro ADAAMN NCc1cc(-c2cccnc2)no1 14949869 169218565 /nfs/dbraw/zinc/21/85/65/169218565.db2.gz HQTBIZDUNOAXTD-UHFFFAOYSA-N 0 1 175.191 1.195 50 0 ADAAMN [NH3+]Cc1c(F)cc([O-])cc1F 39060230 169218568 /nfs/dbraw/zinc/21/85/68/169218568.db2.gz WRHIZEUURGUQHJ-UHFFFAOYSA-N 0 1 159.135 1.129 50 0 ADAAMN NCc1cc(-c2cccc(F)c2)no1 19093037 169218572 /nfs/dbraw/zinc/21/85/72/169218572.db2.gz UVQLZRKKLPKFID-UHFFFAOYSA-N 0 1 192.193 1.939 50 0 in-vitro ADAAMN NCc1cc(-c2ccccc2)on1 4271702 169218740 /nfs/dbraw/zinc/21/87/40/169218740.db2.gz GWDSZTSDAULPDO-UHFFFAOYSA-N 0 1 174.203 1.800 50 0 in-vitro ADAAMN NCc1cc(-c2ccccc2)no1 169750 169218868 /nfs/dbraw/zinc/21/88/68/169218868.db2.gz AQZLTCXQTOKUAA-UHFFFAOYSA-N 0 1 174.203 1.800 50 0 in-vitro ADAAMN NCc1cc(-c2ccco2)on1 3880857 169218966 /nfs/dbraw/zinc/21/89/66/169218966.db2.gz IKOFHZGPFRNEQZ-UHFFFAOYSA-N 0 1 164.164 1.393 50 0 in-vitro ADAAMN NCc1cc(-c2ccc(F)cc2)on1 11920178 169219344 /nfs/dbraw/zinc/21/93/44/169219344.db2.gz WQLAWLKPAPOQLF-UHFFFAOYSA-N 0 1 192.193 1.939 50 0 ADAAMN NCc1cc(-c2ccccn2)no1 19089218 169219399 /nfs/dbraw/zinc/21/93/99/169219399.db2.gz UXDJSILWVHFQJH-UHFFFAOYSA-N 0 1 175.191 1.195 50 0 ADAAMN NCc1cc(-c2ccccc2F)on1 26421084 169219484 /nfs/dbraw/zinc/21/94/84/169219484.db2.gz HSOXYBOLSDBFKL-UHFFFAOYSA-N 0 1 192.193 1.939 50 0 ADAAMN NCc1cc(C2CC2)on1 19093165 169219574 /nfs/dbraw/zinc/21/95/74/169219574.db2.gz YAGKRVQCDOMDOS-UHFFFAOYSA-N 0 1 138.170 1.011 50 0 in-vitro ADAAMN NCc1cc(-c2cccs2)on1 11612464 169219682 /nfs/dbraw/zinc/21/96/82/169219682.db2.gz WAGYUEANXMJIGV-UHFFFAOYSA-N 0 1 180.232 1.862 50 0 in-vitro ADAAMN NCc1cc(C(F)(F)F)on1 107780242 169219706 /nfs/dbraw/zinc/21/97/06/169219706.db2.gz NXNMFIMTQQLGMC-UHFFFAOYSA-N 0 1 166.102 1.152 50 0 ADAAMN NCc1cc(Cl)co1 85392529 169220346 /nfs/dbraw/zinc/22/03/46/169220346.db2.gz BRMQXHBGKGGEIA-UHFFFAOYSA-N 0 1 131.562 1.392 50 0 ADAAMN NCc1ccc(-c2ccco2)o1 82163135 169221563 /nfs/dbraw/zinc/22/15/63/169221563.db2.gz MORCKEYIAFEMQQ-UHFFFAOYSA-N 0 1 163.176 1.998 50 0 in-vitro ADAAMN NCc1ccc(C(F)(F)F)o1 12370867 169221868 /nfs/dbraw/zinc/22/18/68/169221868.db2.gz MMOMFJIMQXUJMQ-UHFFFAOYSA-N 0 1 165.114 1.757 50 0 in-vitro ADAAMN NCc1ccc(Br)o1 12374940 169222210 /nfs/dbraw/zinc/22/22/10/169222210.db2.gz PUZCAYXIVIOWTO-UHFFFAOYSA-N 0 1 176.013 1.501 50 0 in-vitro ADAAMN NCc1cc2cnccc2o1 39051341 169222275 /nfs/dbraw/zinc/22/22/75/169222275.db2.gz YUKMXPMKWBYBKK-UHFFFAOYSA-N 0 1 148.165 1.287 50 0 ADAAMN NCc1ccc(Cl)o1 4205245 169222475 /nfs/dbraw/zinc/22/24/75/169222475.db2.gz SGAVYGQUYIXUJV-UHFFFAOYSA-N 0 1 131.562 1.392 50 0 in-vitro ADAAMN NCc1cc2ccccc2o1 19486302 169222587 /nfs/dbraw/zinc/22/25/87/169222587.db2.gz DLUXAKYABIDWMU-UHFFFAOYSA-N 0 1 147.177 1.892 50 0 in-vitro ADAAMN [NH3+]Cc1ccc([O-])c(Cl)c1 39216115 169223336 /nfs/dbraw/zinc/22/33/36/169223336.db2.gz WZNYBICPLIMKNV-UHFFFAOYSA-N 0 1 157.600 1.504 50 0 ADAAMN NCc1cnc(-c2ccccc2)o1 41198817 169226318 /nfs/dbraw/zinc/22/63/18/169226318.db2.gz YSIWUHZRXBCISV-UHFFFAOYSA-N 0 1 174.203 1.800 50 0 ADAAMN NCc1coc(-c2ccccc2)n1 14808450 169226690 /nfs/dbraw/zinc/22/66/90/169226690.db2.gz NGYFPQIRGGHIHK-UHFFFAOYSA-N 0 1 174.203 1.800 50 0 in-vitro ADAAMN NCc1cnc(Cl)s1 16082608 169227175 /nfs/dbraw/zinc/22/71/75/169227175.db2.gz KCDQBIMJBRASQE-UHFFFAOYSA-N 0 1 148.618 1.255 50 0 in-vitro ADAAMN NCc1cnc(C2CC2)o1 41166901 169227261 /nfs/dbraw/zinc/22/72/61/169227261.db2.gz YZSLAVDUXCDFRL-UHFFFAOYSA-N 0 1 138.170 1.011 50 0 ADAAMN NCc1coc(-c2ccc(F)cc2)n1 19723024 169227292 /nfs/dbraw/zinc/22/72/92/169227292.db2.gz CGTLKOTUAWCRDT-UHFFFAOYSA-N 0 1 192.193 1.939 50 0 in-vitro ADAAMN NCc1coc(-c2cccs2)n1 8183750 169227462 /nfs/dbraw/zinc/22/74/62/169227462.db2.gz FCSLMYPGDAPEJF-UHFFFAOYSA-N 0 1 180.232 1.862 50 0 in-vitro ADAAMN NCc1cnc(Br)s1 34492479 169227687 /nfs/dbraw/zinc/22/76/87/169227687.db2.gz JZLXHPPZGZESTM-UHFFFAOYSA-N 0 1 193.069 1.364 50 0 in-vitro ADAAMN NCc1nc2c(F)c(F)ccc2[nH]1 72232992 169228260 /nfs/dbraw/zinc/22/82/60/169228260.db2.gz MKGJVQVBWXQDGQ-UHFFFAOYSA-N 0 1 183.161 1.300 50 0 ADAAMN NCc1nc(Br)cs1 35269696 169228297 /nfs/dbraw/zinc/22/82/97/169228297.db2.gz TWNJOLKBUQYMEW-UHFFFAOYSA-N 0 1 193.069 1.364 50 0 in-vitro ADAAMN NCc1csc(Br)n1 72233173 169228312 /nfs/dbraw/zinc/22/83/12/169228312.db2.gz CFLZGQCWZFJGDN-UHFFFAOYSA-N 0 1 193.069 1.364 50 0 ADAAMN NCc1nc2cc(F)c(Cl)cc2[nH]1 62152750 169228502 /nfs/dbraw/zinc/22/85/02/169228502.db2.gz JNIUBYBARDPBID-UHFFFAOYSA-N 0 1 199.616 1.814 50 0 ADAAMN NCc1nc2cc(F)c(F)cc2[nH]1 35412297 169228559 /nfs/dbraw/zinc/22/85/59/169228559.db2.gz AODHQBAAVZEIHR-UHFFFAOYSA-N 0 1 183.161 1.300 50 0 ADAAMN NCc1nc(-c2ccccc2)c[nH]1 32628209 169228613 /nfs/dbraw/zinc/22/86/13/169228613.db2.gz HRELUUJYACRYGH-UHFFFAOYSA-N 0 1 173.219 1.535 50 0 in-vitro ADAAMN NCc1nc(-c2ccc(F)cc2)c[nH]1 36870954 169228630 /nfs/dbraw/zinc/22/86/30/169228630.db2.gz AJSVWOCYSPNHEA-UHFFFAOYSA-N 0 1 191.209 1.675 50 0 in-vitro ADAAMN NCc1nc2c(s1)CCC2 11631694 169228920 /nfs/dbraw/zinc/22/89/20/169228920.db2.gz BBBLJXKIYXCATQ-UHFFFAOYSA-N 0 1 154.238 1.091 50 0 ADAAMN NCc1nc(C(F)(F)F)cs1 3710555 169228955 /nfs/dbraw/zinc/22/89/55/169228955.db2.gz PUPALALGCYBWGE-UHFFFAOYSA-N 0 1 182.170 1.621 50 0 in-vitro ADAAMN NCc1csc(C(F)(F)F)n1 20445801 169229051 /nfs/dbraw/zinc/22/90/51/169229051.db2.gz FNVNZSFAYIKOJQ-UHFFFAOYSA-N 0 1 182.170 1.621 50 0 ADAAMN NCc1nc2cc(F)ccc2[nH]1 11567868 169229059 /nfs/dbraw/zinc/22/90/59/169229059.db2.gz BFKMHHYAXUAKPA-UHFFFAOYSA-N 0 1 165.171 1.161 50 0 ADAAMN NCc1nc2c(s1)CCCC2 3709661 169229264 /nfs/dbraw/zinc/22/92/64/169229264.db2.gz MVXOUEFCXDHEAR-UHFFFAOYSA-N 0 1 168.265 1.481 50 0 in-vitro ADAAMN NCc1nc2cnc3ccccc3c2[nH]1 40539491 169229354 /nfs/dbraw/zinc/22/93/54/169229354.db2.gz NKVLLSXYCVOPMQ-UHFFFAOYSA-N 0 1 198.229 1.570 50 0 ADAAMN NCc1csc(-c2ncccn2)n1 29866045 169229628 /nfs/dbraw/zinc/22/96/28/169229628.db2.gz MUSXSXZMNZRQOG-UHFFFAOYSA-N 0 1 192.247 1.059 50 0 in-vitro ADAAMN NCc1nc2c(s1)CCCCC2 336240 169229645 /nfs/dbraw/zinc/22/96/45/169229645.db2.gz HOXOBYOSXFZYKJ-UHFFFAOYSA-N 0 1 182.292 1.871 50 0 ADAAMN NCc1nc(-c2ccccn2)cs1 11887240 169229727 /nfs/dbraw/zinc/22/97/27/169229727.db2.gz NQLOLBKXNIDNCZ-UHFFFAOYSA-N 0 1 191.259 1.664 50 0 ADAAMN NCc1nc(C2CC2)cs1 3710556 169229730 /nfs/dbraw/zinc/22/97/30/169229730.db2.gz CQIWKLBEIZIGBA-UHFFFAOYSA-N 0 1 154.238 1.479 50 0 in-vitro ADAAMN NCc1nc(-c2cccnc2)cs1 19817765 169229859 /nfs/dbraw/zinc/22/98/59/169229859.db2.gz OMSJIRJKKOZVGR-UHFFFAOYSA-N 0 1 191.259 1.664 50 0 ADAAMN NCc1nc(-c2ccncc2)cs1 19817725 169229933 /nfs/dbraw/zinc/22/99/33/169229933.db2.gz URVHYFCPQPKWDZ-UHFFFAOYSA-N 0 1 191.259 1.664 50 0 in-vitro ADAAMN NCc1nc(C2CC2)oc1C1CC1 72233245 169229980 /nfs/dbraw/zinc/22/99/80/169229980.db2.gz FGZMPGKTUYJEAL-UHFFFAOYSA-N 0 1 178.235 1.888 50 0 ADAAMN NCc1nc(-c2cccs2)c[nH]1 36870966 169230027 /nfs/dbraw/zinc/23/00/27/169230027.db2.gz FUFIITZPPZBALI-UHFFFAOYSA-N 0 1 179.248 1.597 50 0 in-vitro ADAAMN NCc1nc2cc(Cl)ccc2[nH]1 6677279 169230051 /nfs/dbraw/zinc/23/00/51/169230051.db2.gz WVBPEUGZSSDGPT-UHFFFAOYSA-N 0 1 181.626 1.675 50 0 in-vitro ADAAMN NCc1nc2ccccc2[nH]1 119677 169230271 /nfs/dbraw/zinc/23/02/71/169230271.db2.gz UCOSRTUSVXHIMK-UHFFFAOYSA-N 0 1 147.181 1.022 50 0 in-vitro ADAAMN NCc1nc2ccccc2n1C1CC1 36896051 169230356 /nfs/dbraw/zinc/23/03/56/169230356.db2.gz RSOPWQIPSPAAHW-UHFFFAOYSA-N 0 1 187.246 1.830 50 0 in-vitro ADAAMN NCc1nccn1Cc1ccccc1 2506140 169230652 /nfs/dbraw/zinc/23/06/52/169230652.db2.gz WAKASDKZDPCQPA-UHFFFAOYSA-N 0 1 187.246 1.390 50 0 ADAAMN NCc1nccc(Cl)c1F 95761856 169230668 /nfs/dbraw/zinc/23/06/68/169230668.db2.gz ZCSGHHVJWIODFQ-UHFFFAOYSA-N 0 1 160.579 1.333 50 0 ADAAMN NCc1nccn1-c1ccccc1 11730748 169230790 /nfs/dbraw/zinc/23/07/90/169230790.db2.gz WDWASGPHKLJRRZ-UHFFFAOYSA-N 0 1 173.219 1.331 50 0 ADAAMN NCc1nc2ccccc2n1C(F)F 40544213 169230976 /nfs/dbraw/zinc/23/09/76/169230976.db2.gz WPPSMDPDCBTQCY-UHFFFAOYSA-N 0 1 197.188 1.890 50 0 ADAAMN NCc1nc2ccccc2s1 158627 169231094 /nfs/dbraw/zinc/23/10/94/169231094.db2.gz VLBUERZRFSORRZ-UHFFFAOYSA-N 0 1 164.233 1.755 50 0 in-vitro ADAAMN NCc1ncoc1C1CC1 82637681 169231309 /nfs/dbraw/zinc/23/13/09/169231309.db2.gz KYUCQLPLNZQLIV-UHFFFAOYSA-N 0 1 138.170 1.011 50 0 ADAAMN NCc1ncc(Cl)cc1F 66322846 169231409 /nfs/dbraw/zinc/23/14/09/169231409.db2.gz VJWGDXIMZSUCJE-UHFFFAOYSA-N 0 1 160.579 1.333 50 0 in-vitro ADAAMN NCc1nccc(-c2ccccc2)n1 20440308 169231631 /nfs/dbraw/zinc/23/16/31/169231631.db2.gz OXTHQFCAVUANRV-UHFFFAOYSA-N 0 1 185.230 1.602 50 0 ADAAMN NCc1nc2cnccc2s1 74339158 169231645 /nfs/dbraw/zinc/23/16/45/169231645.db2.gz WRUWMHXUVGTRDP-UHFFFAOYSA-N 0 1 165.221 1.150 50 0 ADAAMN NCc1ncc(Cl)s1 83138007 169231905 /nfs/dbraw/zinc/23/19/05/169231905.db2.gz NLZDROFQZLACEY-UHFFFAOYSA-N 0 1 148.618 1.255 50 0 in-vitro ADAAMN NCc1ncc(Br)s1 83825518 169231927 /nfs/dbraw/zinc/23/19/27/169231927.db2.gz SGAFLPBSMPKKCX-UHFFFAOYSA-N 0 1 193.069 1.364 50 0 in-vitro ADAAMN NCc1ncc(Cl)nc1Cl 238603559 169231965 /nfs/dbraw/zinc/23/19/65/169231965.db2.gz YBOFANNRTUZILT-UHFFFAOYSA-N 0 1 178.022 1.242 50 0 ADAAMN NCc1noc2c1CCCC2 20270528 169232181 /nfs/dbraw/zinc/23/21/81/169232181.db2.gz FKSNGQGSTFVDQX-UHFFFAOYSA-N 0 1 152.197 1.012 50 0 in-vitro ADAAMN NCc1noc2c1CCCCC2 82402967 169232473 /nfs/dbraw/zinc/23/24/73/169232473.db2.gz XGHSOUVFYMJHIA-UHFFFAOYSA-N 0 1 166.224 1.402 50 0 ADAAMN NCc1nncn1C1CCCCC1 19090040 169232973 /nfs/dbraw/zinc/23/29/73/169232973.db2.gz KGYVXCXJTQNMPV-UHFFFAOYSA-N 0 1 180.255 1.242 50 0 ADAAMN NNc1cc(-c2ccccc2)ncn1 331980 169237582 /nfs/dbraw/zinc/23/75/82/169237582.db2.gz MHEQTHLCOHMJKR-UHFFFAOYSA-N 0 1 186.218 1.429 50 0 ADAAMN NNc1ccc(-c2ccccc2)nn1 3958451 169238049 /nfs/dbraw/zinc/23/80/49/169238049.db2.gz ZNGXOKMCRDQBON-UHFFFAOYSA-N 0 1 186.218 1.429 50 0 in-vitro ADAAMN NNc1cc(C2CCC2)c(Cl)nn1 104531813 169238070 /nfs/dbraw/zinc/23/80/70/169238070.db2.gz IVRWVTZEDDEEBB-UHFFFAOYSA-N 0 1 198.657 1.683 50 0 ADAAMN NNc1nc(-c2ccccn2)cs1 1415172 169238315 /nfs/dbraw/zinc/23/83/15/169238315.db2.gz OGAJCDDSDIMJEX-UHFFFAOYSA-N 0 1 192.247 1.491 50 0 ADAAMN NNc1nc2ccccc2nc1Cl 3096975 169238933 /nfs/dbraw/zinc/23/89/33/169238933.db2.gz RODNZCIFRICALV-UHFFFAOYSA-N 0 1 194.625 1.569 50 0 ADAAMN NN=c1[nH]c(-c2ccco2)cs1 19788162 169238956 /nfs/dbraw/zinc/23/89/56/169238956.db2.gz CHVBUBDKTCFMMR-UHFFFAOYSA-N 0 1 181.220 1.689 50 0 ADAAMN NNc1ncnc2cc(Cl)ccc12 104571223 169239709 /nfs/dbraw/zinc/23/97/09/169239709.db2.gz AXWVAZNOXJFTFD-UHFFFAOYSA-N 0 1 194.625 1.569 50 0 ADAAMN NNc1nnc(-c2ccccc2)s1 8616225 169239771 /nfs/dbraw/zinc/23/97/71/169239771.db2.gz COYPLZXSHTZYFQ-UHFFFAOYSA-N 0 1 192.247 1.491 50 0 in-vitro ADAAMN N[C@@H](Cc1ccccc1)c1ncccn1 37467194 169246981 /nfs/dbraw/zinc/24/69/81/169246981.db2.gz SDUPGQBSWSABRG-NSHDSACASA-N 0 1 199.257 1.719 50 0 ADAAMN N[C@@H](Cc1ccccc1)c1ncon1 36761977 169247374 /nfs/dbraw/zinc/24/73/74/169247374.db2.gz KXCKMWOCYUHBRQ-VIFPVBQESA-N 0 1 189.218 1.312 50 0 ADAAMN N[C@@H](c1ncccn1)C1CCCC1 37467182 169249133 /nfs/dbraw/zinc/24/91/33/169249133.db2.gz PUGOQJSBCMWTQC-SECBINFHSA-N 0 1 177.251 1.667 50 0 ADAAMN N[C@@H](c1ccc(F)cc1)c1ncc[nH]1 75871832 169249294 /nfs/dbraw/zinc/24/92/94/169249294.db2.gz VLEHRAVOCCWTQT-VIFPVBQESA-N 0 1 191.209 1.597 50 0 ADAAMN N[C@@H]1CCCCC1(F)F 51971841 169250967 /nfs/dbraw/zinc/25/09/67/169250967.db2.gz KATJLSLKDKAWTG-RXMQYKEDSA-N 0 1 135.157 1.523 50 0 in-vitro ADAAMN N[C@@H]1CCCCCC1(F)F 88611427 169251082 /nfs/dbraw/zinc/25/10/82/169251082.db2.gz SWSFVFBQIOSZJH-ZCFIWIBFSA-N 0 1 149.184 1.913 50 0 ADAAMN N[C@@H]1CCCC1(F)F 66351527 169251241 /nfs/dbraw/zinc/25/12/41/169251241.db2.gz JBXAZJIGJLDLEM-SCSAIBSYSA-N 0 1 121.130 1.133 50 0 in-vitro ADAAMN N[C@@H]1COc2c(F)ccc(F)c21 70819642 169257295 /nfs/dbraw/zinc/25/72/95/169257295.db2.gz FHKKPRNYQUCGMH-ZCFIWIBFSA-N 0 1 171.146 1.357 50 0 ADAAMN N[C@@H]1CCc2sccc2C1=O 38981937 169257414 /nfs/dbraw/zinc/25/74/14/169257414.db2.gz JGXCDNBDDWMYFQ-ZCFIWIBFSA-N 0 1 167.233 1.204 50 0 ADAAMN N[C@@H]1CCc2ccccc2C1=O 53224469 169257568 /nfs/dbraw/zinc/25/75/68/169257568.db2.gz MUGWUYGVUZLWRB-SECBINFHSA-N 0 1 161.204 1.143 50 0 in-vitro ADAAMN N[C@@H]1Cc2ccc(Cl)cc2NC1=O 35269896 169259347 /nfs/dbraw/zinc/25/93/47/169259347.db2.gz JFSYTKHSFPNCAO-SSDOTTSWSA-N 0 1 196.637 1.162 50 0 in-vitro ADAAMN N[C@@H]1Cc2cc(Cl)ccc2NC1=O 34368790 169259619 /nfs/dbraw/zinc/25/96/19/169259619.db2.gz OQKMOCCCXJFWLP-SSDOTTSWSA-N 0 1 196.637 1.162 50 0 ADAAMN N[C@H](Cc1ccccc1)c1ncon1 36761978 169267699 /nfs/dbraw/zinc/26/76/99/169267699.db2.gz KXCKMWOCYUHBRQ-SECBINFHSA-N 0 1 189.218 1.312 50 0 ADAAMN N[C@H](Cc1ccccc1)c1ncccn1 37467196 169268892 /nfs/dbraw/zinc/26/88/92/169268892.db2.gz SDUPGQBSWSABRG-LLVKDONJSA-N 0 1 199.257 1.719 50 0 ADAAMN N[C@H](c1ncccn1)C1CCCC1 37467184 169269034 /nfs/dbraw/zinc/26/90/34/169269034.db2.gz PUGOQJSBCMWTQC-VIFPVBQESA-N 0 1 177.251 1.667 50 0 ADAAMN N[C@H](c1ccc(F)cc1)c1ncc[nH]1 75871833 169269867 /nfs/dbraw/zinc/26/98/67/169269867.db2.gz VLEHRAVOCCWTQT-SECBINFHSA-N 0 1 191.209 1.597 50 0 ADAAMN N[C@H]1CCCCC1(F)F 51971844 169272271 /nfs/dbraw/zinc/27/22/71/169272271.db2.gz KATJLSLKDKAWTG-YFKPBYRVSA-N 0 1 135.157 1.523 50 0 in-vitro ADAAMN N[C@H]1CCCCCC1(F)F 88611426 169272493 /nfs/dbraw/zinc/27/24/93/169272493.db2.gz SWSFVFBQIOSZJH-LURJTMIESA-N 0 1 149.184 1.913 50 0 ADAAMN N[C@H]1CCCC1(F)F 66351526 169272894 /nfs/dbraw/zinc/27/28/94/169272894.db2.gz JBXAZJIGJLDLEM-BYPYZUCNSA-N 0 1 121.130 1.133 50 0 in-vitro ADAAMN N[C@H]1CCc2ccccc2C1=O 53224468 169275580 /nfs/dbraw/zinc/27/55/80/169275580.db2.gz MUGWUYGVUZLWRB-VIFPVBQESA-N 0 1 161.204 1.143 50 0 in-vitro ADAAMN N[C@H]1COc2c(F)ccc(F)c21 70819643 169276572 /nfs/dbraw/zinc/27/65/72/169276572.db2.gz FHKKPRNYQUCGMH-LURJTMIESA-N 0 1 171.146 1.357 50 0 ADAAMN N[C@H]1CCc2sccc2C1=O 38981938 169277264 /nfs/dbraw/zinc/27/72/64/169277264.db2.gz JGXCDNBDDWMYFQ-LURJTMIESA-N 0 1 167.233 1.204 50 0 ADAAMN N[C@H]1Cc2cc(Cl)ccc2NC1=O 34368789 169279917 /nfs/dbraw/zinc/27/99/17/169279917.db2.gz OQKMOCCCXJFWLP-ZETCQYMHSA-N 0 1 196.637 1.162 50 0 ADAAMN N[C@H]1Cc2ccc(Cl)cc2NC1=O 35269898 169280030 /nfs/dbraw/zinc/28/00/30/169280030.db2.gz JFSYTKHSFPNCAO-ZETCQYMHSA-N 0 1 196.637 1.162 50 0 in-vitro ADAAMN Nc1c(-c2ccccc2)[nH][nH]c1=O 8628589 169282387 /nfs/dbraw/zinc/28/23/87/169282387.db2.gz ZAZFVYLICBDTED-UHFFFAOYSA-N 0 1 175.191 1.365 50 0 ADAAMN Nc1c(Cl)ccc2[nH]ncc12 89196466 169282653 /nfs/dbraw/zinc/28/26/53/169282653.db2.gz BHOSWVZIGTVQNK-UHFFFAOYSA-N 0 1 167.599 1.799 50 0 ADAAMN Nc1c(F)c(F)c(O)c(F)c1F 39335608 169282963 /nfs/dbraw/zinc/28/29/63/169282963.db2.gz FFRMSRDSTZTRKL-UHFFFAOYSA-N 0 1 181.088 1.531 50 0 in-vitro ADAAMN Nc1cc(-c2ccco2)n[nH]1 4695246 169283785 /nfs/dbraw/zinc/28/37/85/169283785.db2.gz XJNZHICOWTVWOX-UHFFFAOYSA-N 0 1 149.153 1.252 50 0 in-vitro ADAAMN Nc1cc(-c2nc3ccccc3[nH]2)n[nH]1 70647405 169284411 /nfs/dbraw/zinc/28/44/11/169284411.db2.gz VZLZOXQWBKRYNK-UHFFFAOYSA-N 0 1 199.217 1.535 50 0 ADAAMN Nc1cc(Br)cc(N)n1 19851313 169284644 /nfs/dbraw/zinc/28/46/44/169284644.db2.gz KXHPZYVKCDTIHE-UHFFFAOYSA-N 0 1 188.028 1.009 50 0 in-vitro ADAAMN Nc1cc(C(=O)[O-])[nH+]c2ccccc12 14982157 169284733 /nfs/dbraw/zinc/28/47/33/169284733.db2.gz GCZKIAHUIXWOGS-UHFFFAOYSA-N 0 1 188.186 1.515 50 0 in-vitro ADAAMN Nc1cc(Cl)cc2[nH]ncc12 14983165 169285974 /nfs/dbraw/zinc/28/59/74/169285974.db2.gz PQJUUWRKVHDDTK-UHFFFAOYSA-N 0 1 167.599 1.799 50 0 in-vitro ADAAMN Nc1cc(Cl)c2c[nH]nc2c1 14983153 169286150 /nfs/dbraw/zinc/28/61/50/169286150.db2.gz CGWACFIMPQAJEH-UHFFFAOYSA-N 0 1 167.599 1.799 50 0 ADAAMN Nc1cc(F)c2c[nH]nc2c1 14983251 169286508 /nfs/dbraw/zinc/28/65/08/169286508.db2.gz BDBVJTWZOAYBSD-UHFFFAOYSA-N 0 1 151.144 1.284 50 0 in-vitro ADAAMN Nc1cc(OC(F)F)ccn1 98213923 169287196 /nfs/dbraw/zinc/28/71/96/169287196.db2.gz OQDCFCSJGPOPQD-UHFFFAOYSA-N 0 1 160.123 1.265 50 0 ADAAMN Nc1cc(N)nc(-c2ccccc2)n1 39121284 169287366 /nfs/dbraw/zinc/28/73/66/169287366.db2.gz AXRVXGHNQKBQGF-UHFFFAOYSA-N 0 1 186.218 1.308 50 0 in-vitro ADAAMN Nc1cc(Nc2ccccc2)n[nH]1 390268 169287886 /nfs/dbraw/zinc/28/78/86/169287886.db2.gz PCRSOCJHFZCVIR-UHFFFAOYSA-N 0 1 174.207 1.736 50 0 ADAAMN Nc1cc2cc(C(=O)[O-])ccc2c[nH+]1 91692362 169288352 /nfs/dbraw/zinc/28/83/52/169288352.db2.gz QFLMVHHJMPJLKY-UHFFFAOYSA-N 0 1 188.186 1.515 50 0 in-vitro ADAAMN Nc1cc2n[nH]cc2cc1Cl 78221284 169288693 /nfs/dbraw/zinc/28/86/93/169288693.db2.gz UBSUVQXJCAJWPB-UHFFFAOYSA-N 0 1 167.599 1.799 50 0 ADAAMN Nc1cc2c(cn1)CCCC2 14982163 169288722 /nfs/dbraw/zinc/28/87/22/169288722.db2.gz PQJSKRANCYSNLG-UHFFFAOYSA-N 0 1 148.209 1.543 50 0 in-vitro ADAAMN Nc1cc2cccc(C(=O)[O-])c2c[nH+]1 91692360 169289083 /nfs/dbraw/zinc/28/90/83/169289083.db2.gz YOQGUWRTXNZYPP-UHFFFAOYSA-N 0 1 188.186 1.515 50 0 in-vitro ADAAMN Nc1cc2nc[nH]c2cc1F 75539057 169289370 /nfs/dbraw/zinc/28/93/70/169289370.db2.gz FZWJKFDFGQTTOK-UHFFFAOYSA-N 0 1 151.144 1.284 50 0 ADAAMN Nc1ccc(C(=O)[O-])c2cc[nH+]cc12 253532816 169291319 /nfs/dbraw/zinc/29/13/19/169291319.db2.gz BFNMFLWKYODNIA-UHFFFAOYSA-N 0 1 188.186 1.515 50 0 ADAAMN Nc1ccc2c[nH]nc2c1 4353646 169294251 /nfs/dbraw/zinc/29/42/51/169294251.db2.gz KEJFADGISRFLFO-UHFFFAOYSA-N 0 1 133.154 1.145 50 0 investigational ADAAMN Nc1ccc2c(n1)CCC2 18531795 169294813 /nfs/dbraw/zinc/29/48/13/169294813.db2.gz HNOVETPPRHXNDM-UHFFFAOYSA-N 0 1 134.182 1.153 50 0 in-vitro ADAAMN Nc1ccc2ccnc(N)c2c1 39119710 169294932 /nfs/dbraw/zinc/29/49/32/169294932.db2.gz PUIYPHIFMLGHFX-UHFFFAOYSA-N 0 1 159.192 1.399 50 0 in-vitro ADAAMN Nc1ccc2c(n1)CCCC2 13584266 169294975 /nfs/dbraw/zinc/29/49/75/169294975.db2.gz SHQUNUAMNCPZNJ-UHFFFAOYSA-N 0 1 148.209 1.543 50 0 in-vitro ADAAMN Nc1ccc2nc(Cl)[nH]c2c1 38949341 169295393 /nfs/dbraw/zinc/29/53/93/169295393.db2.gz HCPPGSITODINMJ-UHFFFAOYSA-N 0 1 167.599 1.799 50 0 ADAAMN Nc1ccc2cnccc2c1 2527080 169295519 /nfs/dbraw/zinc/29/55/19/169295519.db2.gz NGFCTYXFMDWFRQ-UHFFFAOYSA-N 0 1 144.177 1.817 50 0 in-vitro ADAAMN Nc1ccc2nc[nH]c2c1 4692941 169295630 /nfs/dbraw/zinc/29/56/30/169295630.db2.gz WFRXSXUDWCVSPI-UHFFFAOYSA-N 0 1 133.154 1.145 50 0 in-vitro ADAAMN Nc1ccc2[nH]c(CCCO)nc2c1 4256155 169295807 /nfs/dbraw/zinc/29/58/07/169295807.db2.gz BVNWGDZNXNWEIB-UHFFFAOYSA-N 0 1 191.234 1.070 50 0 in-vitro ADAAMN Nc1cccc(F)c1-c1nc[nH]n1 42040829 169296930 /nfs/dbraw/zinc/29/69/30/169296930.db2.gz STOUDTBRUMDMEM-UHFFFAOYSA-N 0 1 178.170 1.193 50 0 in-vitro ADAAMN Nc1cccc2ccncc12 8698449 169297799 /nfs/dbraw/zinc/29/77/99/169297799.db2.gz GUSYANXQYUJOBH-UHFFFAOYSA-N 0 1 144.177 1.817 50 0 in-vitro ADAAMN Nc1cccc2[nH]ncc12 169219 169297927 /nfs/dbraw/zinc/29/79/27/169297927.db2.gz MDELYEBAXHZXLZ-UHFFFAOYSA-N 0 1 133.154 1.145 50 0 in-vitro ADAAMN Nc1ccnc(-c2cccnc2)c1 15780556 169299171 /nfs/dbraw/zinc/29/91/71/169299171.db2.gz WKCIOKBWLISHSR-UHFFFAOYSA-N 0 1 171.203 1.726 50 0 ADAAMN Nc1cccnc1Nc1ccncc1 75577195 169300194 /nfs/dbraw/zinc/30/01/94/169300194.db2.gz DCWDMZNHYTYQMB-UHFFFAOYSA-N 0 1 186.218 1.802 50 0 ADAAMN Nc1ccncc1C(=O)C(F)(F)F 69844686 169300223 /nfs/dbraw/zinc/30/02/23/169300223.db2.gz YHAUUIYFFGPLRP-UHFFFAOYSA-N 0 1 190.124 1.409 50 0 in-vitro ADAAMN Nc1ccncc1C(=O)C1CC1 69844594 169300681 /nfs/dbraw/zinc/30/06/81/169300681.db2.gz QTPGVFZXJYRLIA-UHFFFAOYSA-N 0 1 162.192 1.257 50 0 in-vitro ADAAMN Nc1ccnc2cc(F)ccc12 32099433 169300926 /nfs/dbraw/zinc/30/09/26/169300926.db2.gz LTTMOJNRHULDIW-UHFFFAOYSA-N 0 1 162.167 1.956 50 0 in-vitro ADAAMN Nc1ccnc2cccc(F)c12 91692887 169301174 /nfs/dbraw/zinc/30/11/74/169301174.db2.gz KFAQHDGTMCMGGE-UHFFFAOYSA-N 0 1 162.167 1.956 50 0 ADAAMN Nc1cnc2ccc(Cl)cn12 36221963 169301782 /nfs/dbraw/zinc/30/17/82/169301782.db2.gz WMDWXJDXNUAVKY-UHFFFAOYSA-N 0 1 167.599 1.570 50 0 ADAAMN Nc1cncc(Br)c1N 5783816 169302900 /nfs/dbraw/zinc/30/29/00/169302900.db2.gz CMFSWSZEHYPECE-UHFFFAOYSA-N 0 1 188.028 1.009 50 0 in-vitro ADAAMN Nc1n[nH]c(=S)n1-c1ccccc1 392799 169303435 /nfs/dbraw/zinc/30/34/35/169303435.db2.gz CBILWXOSKBQRGX-UHFFFAOYSA-N 0 1 192.247 1.512 50 0 ADAAMN Nc1n[nH]c2c(F)c(F)ccc12 38766292 169303566 /nfs/dbraw/zinc/30/35/66/169303566.db2.gz SVCNLECORJCINH-UHFFFAOYSA-N 0 1 169.134 1.423 50 0 in-vitro ADAAMN Nc1n[nH]c2c(F)cccc12 332237 169303707 /nfs/dbraw/zinc/30/37/07/169303707.db2.gz GQKRISMLLXVZKY-UHFFFAOYSA-N 0 1 151.144 1.284 50 0 in-vitro ADAAMN Nc1[nH]nc2nc(C3CC3)ccc12 29753835 169303778 /nfs/dbraw/zinc/30/37/78/169303778.db2.gz NIOTVPSZSYPPQN-UHFFFAOYSA-N 0 1 174.207 1.418 50 0 ADAAMN Nc1nc(C(F)(F)F)c[nH]1 78210728 169304924 /nfs/dbraw/zinc/30/49/24/169304924.db2.gz AEXXVFQSEUSKMG-UHFFFAOYSA-N 0 1 151.091 1.011 50 0 in-vitro ADAAMN Nc1ncc(C(F)(F)F)[nH]1 78210728 169304925 /nfs/dbraw/zinc/30/49/25/169304925.db2.gz AEXXVFQSEUSKMG-UHFFFAOYSA-N 0 1 151.091 1.011 50 0 in-vitro ADAAMN Nc1nc(Nc2ccccc2)n[nH]1 1575013 169305296 /nfs/dbraw/zinc/30/52/96/169305296.db2.gz SFXBTXYONCDQJY-UHFFFAOYSA-N 0 1 175.195 1.131 50 0 ADAAMN Nc1nc2cc(O)c(Cl)cc2o1 97757437 169307051 /nfs/dbraw/zinc/30/70/51/169307051.db2.gz MYVLRXOYBVBNIW-UHFFFAOYSA-N 0 1 184.582 1.769 50 0 ADAAMN Nc1nc2cc(Cl)ccc2[nH]1 5425419 169307179 /nfs/dbraw/zinc/30/71/79/169307179.db2.gz PDOCNPCPPLPXRV-UHFFFAOYSA-N 0 1 167.599 1.799 50 0 in-vitro ADAAMN Nc1nc2ccc(O)c(F)c2o1 228902708 169307420 /nfs/dbraw/zinc/30/74/20/169307420.db2.gz RZZVSLTUFZRUAR-UHFFFAOYSA-N 0 1 168.127 1.255 50 0 ADAAMN Nc1nccc2c1CCCC2 14982161 169308597 /nfs/dbraw/zinc/30/85/97/169308597.db2.gz BYRNCZBYTWGXGK-UHFFFAOYSA-N 0 1 148.209 1.543 50 0 in-vitro ADAAMN Nc1nnc2c(n1)[nH]c1ccccc12 4737130 169310634 /nfs/dbraw/zinc/31/06/34/169310634.db2.gz ASGZIQFYJJFISO-UHFFFAOYSA-N 0 1 185.190 1.088 50 0 ADAAMN O=C(CN1CCCC1)NC1CCCC1 14193490 169320456 /nfs/dbraw/zinc/32/04/56/169320456.db2.gz DKGRRRHBXFQJJV-UHFFFAOYSA-N 0 1 196.294 1.141 50 0 ADAAMN O=C(CNC1CC1)c1ccccc1 3650771 169320760 /nfs/dbraw/zinc/32/07/60/169320760.db2.gz BWYDQVGGIRXHDE-UHFFFAOYSA-N 0 1 175.231 1.621 50 0 ADAAMN O=C(CNC1CC1)c1ccc(F)cc1 41612248 169320904 /nfs/dbraw/zinc/32/09/04/169320904.db2.gz UVPHYYHQPSZWLX-UHFFFAOYSA-N 0 1 193.221 1.760 50 0 ADAAMN O=C([O-])C[N@H+]1CCc2sccc2C1 21953443 169339867 /nfs/dbraw/zinc/33/98/67/169339867.db2.gz NDXRNFGHRDRBGC-UHFFFAOYSA-N 0 1 197.259 1.191 50 0 in-vitro ADAAMN O=C([O-])C[N@H+]1CCc2ccccc2C1 4203019 169340179 /nfs/dbraw/zinc/34/01/79/169340179.db2.gz OWPUZNHIPYJWIT-UHFFFAOYSA-N 0 1 191.230 1.129 50 0 in-vitro ADAAMN O=C([O-])[C@@H]1CCC[N@H+]1C1CCCCC1 35303904 169346535 /nfs/dbraw/zinc/34/65/35/169346535.db2.gz NWACWCKHYDLOJB-JTQLQIEISA-N 0 1 197.278 1.868 50 0 ADAAMN O=C([O-])[C@@H]1CCCC[N@H+]1C1CCCC1 35297456 169346607 /nfs/dbraw/zinc/34/66/07/169346607.db2.gz AQVQZYGXHNAISO-JTQLQIEISA-N 0 1 197.278 1.868 50 0 ADAAMN O=C([O-])[C@@H]1CCC[N@H+]1C1CCCC1 35300714 169346623 /nfs/dbraw/zinc/34/66/23/169346623.db2.gz XJBYBHMUFVMJAW-VIFPVBQESA-N 0 1 183.251 1.478 50 0 ADAAMN O=C([O-])[C@@H]1CCC[N@H+]1Cc1ccco1 8699081 169346718 /nfs/dbraw/zinc/34/67/18/169346718.db2.gz XXBKDCCAYJJCBB-VIFPVBQESA-N 0 1 195.218 1.329 50 0 ADAAMN O=C([O-])[C@@H]1CCC[N@H+](C2CCCC2)C1 16941845 169346797 /nfs/dbraw/zinc/34/67/97/169346797.db2.gz QRNHILMKFWCBSX-SECBINFHSA-N 0 1 197.278 1.726 50 0 in-vitro ADAAMN O=C([O-])[C@@H]1CCC[N@H+]1[C@@H]1C=CCC1 101100413 169347023 /nfs/dbraw/zinc/34/70/23/169347023.db2.gz UWVNXKFEZSVZFL-BDAKNGLRSA-N 0 1 181.235 1.254 50 0 ADAAMN O=C([O-])[C@@H]1CCC[N@H+]1[C@H]1C=CCC1 40447977 169347168 /nfs/dbraw/zinc/34/71/68/169347168.db2.gz UWVNXKFEZSVZFL-IUCAKERBSA-N 0 1 181.235 1.254 50 0 ADAAMN O=C([O-])[C@@H]1CCC[N@H+]2CCCC[C@H]12 19089445 169347386 /nfs/dbraw/zinc/34/73/86/169347386.db2.gz ZYQJGZAVMHNFNY-RKDXNWHRSA-N 0 1 183.251 1.336 50 0 biogenic,in-vitro ADAAMN O=C([O-])[C@@H]1CC[N@H+](C2CCCCC2)C1 62134145 169348082 /nfs/dbraw/zinc/34/80/82/169348082.db2.gz KMDJMNOLJMZIDV-SECBINFHSA-N 0 1 197.278 1.726 50 0 in-vitro ADAAMN O=C([O-])[C@@H]1CC[N@H+]1Cc1ccccc1 3880916 169348134 /nfs/dbraw/zinc/34/81/34/169348134.db2.gz WHUOCTPLGJOLFL-JTQLQIEISA-N 0 1 191.230 1.346 50 0 in-vitro ADAAMN O=C([O-])[C@@H]1CC[N@H+]1C1CCCC1 3880877 169348137 /nfs/dbraw/zinc/34/81/37/169348137.db2.gz FUCQOVYPBMMTMO-QMMMGPOBSA-N 0 1 169.224 1.088 50 0 in-vitro ADAAMN O=C([O-])[C@@H]1CC[N@H+]1C1CCCCC1 376661 169348276 /nfs/dbraw/zinc/34/82/76/169348276.db2.gz BFUBLGGCORUBBM-VIFPVBQESA-N 0 1 183.251 1.478 50 0 in-vitro ADAAMN O=C([O-])[C@H]1CCC[N@H+]1[C@@H]1C=CCC1 101100414 169351578 /nfs/dbraw/zinc/35/15/78/169351578.db2.gz UWVNXKFEZSVZFL-RKDXNWHRSA-N 0 1 181.235 1.254 50 0 ADAAMN O=C([O-])[C@H]1CCC[N@H+]1[C@H]1C=CCC1 40447976 169351605 /nfs/dbraw/zinc/35/16/05/169351605.db2.gz UWVNXKFEZSVZFL-DTWKUNHWSA-N 0 1 181.235 1.254 50 0 ADAAMN O=C([O-])[C@H]1CCC[N@H+]1C1CCCCC1 35303901 169351671 /nfs/dbraw/zinc/35/16/71/169351671.db2.gz NWACWCKHYDLOJB-SNVBAGLBSA-N 0 1 197.278 1.868 50 0 ADAAMN O=C([O-])[C@H]1CCC[N@H+]1C1CCCC1 35300712 169351707 /nfs/dbraw/zinc/35/17/07/169351707.db2.gz XJBYBHMUFVMJAW-SECBINFHSA-N 0 1 183.251 1.478 50 0 ADAAMN O=C([O-])[C@H]1CCCC[N@H+]1C1CCCC1 35297454 169351763 /nfs/dbraw/zinc/35/17/63/169351763.db2.gz AQVQZYGXHNAISO-SNVBAGLBSA-N 0 1 197.278 1.868 50 0 ADAAMN O=C([O-])[C@H]1CCC[N@H+](C2CCCC2)C1 16941849 169351965 /nfs/dbraw/zinc/35/19/65/169351965.db2.gz QRNHILMKFWCBSX-VIFPVBQESA-N 0 1 197.278 1.726 50 0 in-vitro ADAAMN O=C([O-])[C@H]1CCC[N@H+]1Cc1ccco1 8699080 169352094 /nfs/dbraw/zinc/35/20/94/169352094.db2.gz XXBKDCCAYJJCBB-SECBINFHSA-N 0 1 195.218 1.329 50 0 ADAAMN O=C([O-])[C@H]1CCC[N@H+]2CCCC[C@H]12 5631017 169352288 /nfs/dbraw/zinc/35/22/88/169352288.db2.gz ZYQJGZAVMHNFNY-DTWKUNHWSA-N 0 1 183.251 1.336 50 0 ADAAMN O=C([O-])[C@H]1CC[N@H+]1C1CCCCC1 376666 169352436 /nfs/dbraw/zinc/35/24/36/169352436.db2.gz BFUBLGGCORUBBM-SECBINFHSA-N 0 1 183.251 1.478 50 0 in-vitro ADAAMN O=C([O-])[C@H]1CC[N@H+]1Cc1ccccc1 1754532 169352612 /nfs/dbraw/zinc/35/26/12/169352612.db2.gz WHUOCTPLGJOLFL-SNVBAGLBSA-N 0 1 191.230 1.346 50 0 in-vitro ADAAMN O=C([O-])[C@H]1CC[N@H+]1C1CCCC1 2525580 169352853 /nfs/dbraw/zinc/35/28/53/169352853.db2.gz FUCQOVYPBMMTMO-MRVPVSSYSA-N 0 1 169.224 1.088 50 0 in-vitro ADAAMN O=C([O-])[C@H]1CC[N@H+](C2CCCCC2)C1 62134144 169353067 /nfs/dbraw/zinc/35/30/67/169353067.db2.gz KMDJMNOLJMZIDV-VIFPVBQESA-N 0 1 197.278 1.726 50 0 in-vitro ADAAMN O=C([O-])c1cc(-n2cccc2)cc[nH+]1 2456188 169355797 /nfs/dbraw/zinc/35/57/97/169355797.db2.gz WGDPWMLPQRTMBY-UHFFFAOYSA-N 0 1 188.186 1.571 50 0 in-vitro ADAAMN O=C([O-])c1cc2[nH]ccc2c[nH+]1 43220700 169356358 /nfs/dbraw/zinc/35/63/58/169356358.db2.gz NIAARPKVLGAVLH-UHFFFAOYSA-N 0 1 162.148 1.261 50 0 in-vitro ADAAMN O=C([O-])c1c[nH+]c2c(c1)CCCN2 26460223 169359783 /nfs/dbraw/zinc/35/97/83/169359783.db2.gz FLINNDHOXHSZJW-UHFFFAOYSA-N 0 1 178.191 1.138 50 0 ADAAMN O=C([O-])c1cn2cc(F)ccc2[nH+]1 32911322 169359906 /nfs/dbraw/zinc/35/99/06/169359906.db2.gz ZZRCDROTHZQIGY-UHFFFAOYSA-N 0 1 180.138 1.172 50 0 in-vitro ADAAMN O=C([O-])c1c[nH+]c2n1CCCCC2 16124668 169359991 /nfs/dbraw/zinc/35/99/91/169359991.db2.gz KENUGPLNQCEXAG-UHFFFAOYSA-N 0 1 180.207 1.308 50 0 in-vitro ADAAMN O=C([O-])c1c[nH+]cn1C1CCC1 107329516 169361090 /nfs/dbraw/zinc/36/10/90/169361090.db2.gz ABFSGEVJRFRVHU-UHFFFAOYSA-N 0 1 166.180 1.306 50 0 ADAAMN O=C(c1ccc([O-])cc1)[C@H]1CCC[NH2+]1 82726736 169362477 /nfs/dbraw/zinc/36/24/77/169362477.db2.gz KTXAIQQSZAWCJP-SNVBAGLBSA-N 0 1 191.230 1.327 50 0 ADAAMN O=C(c1ccc([O-])cc1)[C@@H]1CCC[NH2+]1 82726735 169363025 /nfs/dbraw/zinc/36/30/25/169363025.db2.gz KTXAIQQSZAWCJP-JTQLQIEISA-N 0 1 191.230 1.327 50 0 ADAAMN O=C(c1ccn[nH]1)N1CCCCC1 207982 169363310 /nfs/dbraw/zinc/36/33/10/169363310.db2.gz WLLMAULSQJHANM-UHFFFAOYSA-N 0 1 179.223 1.036 50 0 ADAAMN O=C(c1cnoc1)c1ccccc1O 3356914 169365265 /nfs/dbraw/zinc/36/52/65/169365265.db2.gz MIBFNKDFHJNSAK-UHFFFAOYSA-N 0 1 189.170 1.611 50 0 in-vitro ADAAMN O=c1cc(O)n(-c2ccccc2)[nH]1 17885419 169368256 /nfs/dbraw/zinc/36/82/56/169368256.db2.gz JHRGJMLMFWJXOG-UHFFFAOYSA-N 0 1 176.175 1.295 50 0 in-vitro ADAAMN O=c1cc(-c2ccccc2Cl)[nH][nH]1 100028469 169368285 /nfs/dbraw/zinc/36/82/85/169368285.db2.gz TURUDVSRNJSJPC-UHFFFAOYSA-N 0 1 194.621 1.564 50 0 ADAAMN O=c1cc(O)c2ccccc2[nH]1 4692468 169369081 /nfs/dbraw/zinc/36/90/81/169369081.db2.gz YZMVLKJJJCMVGX-UHFFFAOYSA-N 0 1 161.160 1.212 50 0 in-vitro ADAAMN O=C1CCCCC1C(=O)C(F)(F)F 100012408 169370816 /nfs/dbraw/zinc/37/08/16/169370816.db2.gz YDFLGIXUFCIELL-YFKPBYRVSA-N 0 1 194.152 1.877 50 0 in-vitro ADAAMN O=C1CCCC[C@@H]1C(=O)C(F)(F)F 100012408 169370817 /nfs/dbraw/zinc/37/08/17/169370817.db2.gz YDFLGIXUFCIELL-YFKPBYRVSA-N 0 1 194.152 1.877 50 0 in-vitro ADAAMN O=C1CCCCC1C(=O)C(F)(F)F 1675546 169371487 /nfs/dbraw/zinc/37/14/87/169371487.db2.gz YDFLGIXUFCIELL-RXMQYKEDSA-N 0 1 194.152 1.877 50 0 in-vitro ADAAMN O=C1CCCC[C@H]1C(=O)C(F)(F)F 1675546 169371488 /nfs/dbraw/zinc/37/14/88/169371488.db2.gz YDFLGIXUFCIELL-RXMQYKEDSA-N 0 1 194.152 1.877 50 0 in-vitro ADAAMN O=C1CCN[C@@H](Cc2ccccc2)C1 2553964 169373279 /nfs/dbraw/zinc/37/32/79/169373279.db2.gz HBXGSIZEPYWAOK-NSHDSACASA-N 0 1 189.258 1.550 50 0 in-vitro ADAAMN O=C1CCN(C2CCCC2)CC1 19432334 169373364 /nfs/dbraw/zinc/37/33/64/169373364.db2.gz OJEDWBCGPOCKJW-UHFFFAOYSA-N 0 1 167.252 1.594 50 0 in-vitro ADAAMN O=C1CCNC[C@@H]1Cc1ccccc1 60142784 169373590 /nfs/dbraw/zinc/37/35/90/169373590.db2.gz DOFKUHJXLCSYBS-NSHDSACASA-N 0 1 189.258 1.408 50 0 ADAAMN O=C1CCNC[C@H]1c1ccccc1 36518224 169373720 /nfs/dbraw/zinc/37/37/20/169373720.db2.gz GCSFYHTYULPVGT-JTQLQIEISA-N 0 1 175.231 1.333 50 0 ADAAMN O=C1CCNC[C@@H]1c1ccccc1 36518226 169373787 /nfs/dbraw/zinc/37/37/87/169373787.db2.gz GCSFYHTYULPVGT-SNVBAGLBSA-N 0 1 175.231 1.333 50 0 ADAAMN O=C1CCN2CCCC[C@H]2C1 3847174 169374087 /nfs/dbraw/zinc/37/40/87/169374087.db2.gz RRPGLCASKVWATQ-QMMMGPOBSA-N 0 1 153.225 1.204 50 0 in-vitro ADAAMN O=C1CCN(CC2CC2)CC1 19476559 169374112 /nfs/dbraw/zinc/37/41/12/169374112.db2.gz WEGGUCATBXAQDP-UHFFFAOYSA-N 0 1 153.225 1.061 50 0 in-vitro ADAAMN O=C1CCN2CCCC[C@@H]2C1 3847175 169374366 /nfs/dbraw/zinc/37/43/66/169374366.db2.gz RRPGLCASKVWATQ-MRVPVSSYSA-N 0 1 153.225 1.204 50 0 in-vitro ADAAMN O=C1CCNC[C@H]1Cc1ccccc1 60142782 169374518 /nfs/dbraw/zinc/37/45/18/169374518.db2.gz DOFKUHJXLCSYBS-LLVKDONJSA-N 0 1 189.258 1.408 50 0 ADAAMN O=C1CCOc2c1ccc(O)c2F 98209719 169374811 /nfs/dbraw/zinc/37/48/11/169374811.db2.gz ACKJJJGDMIPKQV-UHFFFAOYSA-N 0 1 182.150 1.497 50 0 in-vitro ADAAMN O=C1CCN[C@H](Cc2ccccc2)C1 59722420 169374897 /nfs/dbraw/zinc/37/48/97/169374897.db2.gz HBXGSIZEPYWAOK-LLVKDONJSA-N 0 1 189.258 1.550 50 0 in-vitro ADAAMN O=C1CCc2cc(O)cc(F)c21 86033108 169377345 /nfs/dbraw/zinc/37/73/45/169377345.db2.gz LUICGIHUMFRMFI-UHFFFAOYSA-N 0 1 166.151 1.660 50 0 ADAAMN Oc1coc2c(F)cc(F)cc12 16083120 169379155 /nfs/dbraw/zinc/37/91/55/169379155.db2.gz NDTRFIWOECAMAC-UHFFFAOYSA-N 0 1 170.114 1.540 50 0 ADAAMN O=c1occ(O)c2ccccc12 39120514 169379185 /nfs/dbraw/zinc/37/91/85/169379185.db2.gz FRPUZPKXFMJGKF-UHFFFAOYSA-N 0 1 162.144 1.040 50 0 ADAAMN Oc1csc(Nc2cccnc2)n1 4338980 169379190 /nfs/dbraw/zinc/37/91/90/169379190.db2.gz QMNWOGZMEAKJAG-UHFFFAOYSA-N 0 1 193.231 1.123 50 0 ADAAMN O=C1CSC(NC2CCCC2)=N1 3321776 169379291 /nfs/dbraw/zinc/37/92/91/169379291.db2.gz ZJWSRVZPMILSPY-UHFFFAOYSA-N 0 1 184.264 1.148 50 0 ADAAMN O=C1CSC(Nc2ccccc2)=N1 12355250 169379524 /nfs/dbraw/zinc/37/95/24/169379524.db2.gz IYGBTPGRKGQPLW-UHFFFAOYSA-N 0 1 192.243 1.728 50 0 in-vitro ADAAMN O=C1COc2cc(F)cc(F)c21 54931945 169379580 /nfs/dbraw/zinc/37/95/80/169379580.db2.gz WFXCNBKZBYQYLP-UHFFFAOYSA-N 0 1 170.114 1.540 50 0 in-vitro ADAAMN O=C1CSC(NC2CCCCC2)=N1 95544885 169379856 /nfs/dbraw/zinc/37/98/56/169379856.db2.gz LGDNSSDSIYKHAC-UHFFFAOYSA-N 0 1 198.291 1.538 50 0 in-vitro ADAAMN O=C1CSC(Nc2nccs2)=N1 5778643 169379933 /nfs/dbraw/zinc/37/99/33/169379933.db2.gz PAMTUKFXWYOBQE-UHFFFAOYSA-N 0 1 199.260 1.184 50 0 ADAAMN O=C1COc2cccc(F)c21 36533740 169379973 /nfs/dbraw/zinc/37/99/73/169379973.db2.gz XNMLJZYMKUNKTL-UHFFFAOYSA-N 0 1 152.124 1.401 50 0 in-vitro ADAAMN O=C1NC(=O)C(=Cc2ccsc2)N1 73054 169384198 /nfs/dbraw/zinc/38/41/98/169384198.db2.gz RATVJWNKXTYIHS-ZZXKWVIFSA-N 0 1 194.215 1.769 50 0 ADAAMN O=C1Nc2ccccc2S1(=O)=O 45237901 169390774 /nfs/dbraw/zinc/39/07/74/169390774.db2.gz IVDAUUXZWLLYFL-UHFFFAOYSA-N 0 1 183.188 1.006 50 0 ADAAMN O=C1OCC[C@H]1N1CCCCCCC1 65517066 169391329 /nfs/dbraw/zinc/39/13/29/169391329.db2.gz KYXQWEMFXKROSO-SNVBAGLBSA-N 0 1 197.278 1.568 50 0 ADAAMN O=C1OCC[C@@H]1N1CCCCCCC1 65517067 169391606 /nfs/dbraw/zinc/39/16/06/169391606.db2.gz KYXQWEMFXKROSO-JTQLQIEISA-N 0 1 197.278 1.568 50 0 ADAAMN O=CNc1ccc2nc[nH]c2c1 4343969 169399239 /nfs/dbraw/zinc/39/92/39/169399239.db2.gz VQCLKQSPZGOEKX-UHFFFAOYSA-N 0 1 161.164 1.131 50 0 ADAAMN O=Cc1cc(-c2cccnc2)n[nH]1 50478815 169402352 /nfs/dbraw/zinc/40/23/52/169402352.db2.gz BLLKJUXFYPLTML-UHFFFAOYSA-N 0 1 173.175 1.284 50 0 in-vitro ADAAMN O=Cc1cc(C(F)F)n[nH]1 211815785 169402922 /nfs/dbraw/zinc/40/29/22/169402922.db2.gz SSASNWWZWLGETK-UHFFFAOYSA-N 0 1 146.096 1.160 50 0 ADAAMN O=Cc1cc(Cl)cc(F)c1O 82399251 169403731 /nfs/dbraw/zinc/40/37/31/169403731.db2.gz JTMDXYDKAJYWAV-UHFFFAOYSA-N 0 1 174.558 1.997 50 0 in-vitro ADAAMN O=c1[nH]c(=S)[nH]c2ccc(F)cc12 21949882 169416555 /nfs/dbraw/zinc/41/65/55/169416555.db2.gz GHVBYTWFUWPYDX-UHFFFAOYSA-N 0 1 196.206 1.351 50 0 in-vitro ADAAMN OCc1cnc(-c2ccccc2F)[nH]1 34061162 169439737 /nfs/dbraw/zinc/43/97/37/169439737.db2.gz MIJZSYGWJLLISN-UHFFFAOYSA-N 0 1 192.193 1.708 50 0 ADAAMN O[C@@H](c1ccc(F)cc1)c1nnc[nH]1 75872098 169443295 /nfs/dbraw/zinc/44/32/95/169443295.db2.gz USEUONMKIQTRMC-QMMMGPOBSA-N 0 1 193.181 1.026 50 0 in-vitro ADAAMN Oc1cnccc1Cl 2583363 169460313 /nfs/dbraw/zinc/46/03/13/169460313.db2.gz GQORRJKLCCMNPX-UHFFFAOYSA-N 0 1 129.546 1.441 50 0 in-vitro ADAAMN O=C1C=NN(c2ccc(F)cc2)C1 39334327 169460745 /nfs/dbraw/zinc/46/07/45/169460745.db2.gz QRZKTHXGLQTSDM-UHFFFAOYSA-N 0 1 178.166 1.717 50 0 ADAAMN c1ccc(NCc2c[nH]nn2)cc1 41050774 169476946 /nfs/dbraw/zinc/47/69/46/169476946.db2.gz HRBWQOHSFYQKOI-UHFFFAOYSA-N 0 1 174.207 1.417 50 0 in-vitro ADAAMN c1ccc([C@@H]2COCCN2)cc1 2513104 169477745 /nfs/dbraw/zinc/47/77/45/169477745.db2.gz MHZXKVPCJBPNKI-JTQLQIEISA-N 0 1 163.220 1.348 50 0 in-vitro ADAAMN c1ccc2c(c1)C[C@@H]1OCCN[C@H]21 75565484 169478614 /nfs/dbraw/zinc/47/86/14/169478614.db2.gz HEDFREPCAHJLOR-WDEREUQCSA-N 0 1 175.231 1.272 50 0 ADAAMN CC(=O)C(C(C)=O)C(C)(C)C 1680183 171000231 /nfs/dbraw/zinc/00/02/31/171000231.db2.gz YTSTYSFZVKPLAT-UHFFFAOYSA-N 0 1 156.225 1.827 50 0 ADAAMN O=c1ncn(-c2ccc(F)cc2)[nH]1 2523069 171006363 /nfs/dbraw/zinc/00/63/63/171006363.db2.gz SGAGRILLVCBRPN-UHFFFAOYSA-N 0 1 179.154 1.112 50 0 ADAAMN O=C([O-])c1cc[nH+]c(N2CCCC2)c1 2527392 171006886 /nfs/dbraw/zinc/00/68/86/171006886.db2.gz PQLHQGBNMJTAEH-UHFFFAOYSA-N 0 1 192.218 1.380 50 0 in-vitro ADAAMN O=Cc1cccc(Cl)c1O 2540759 171006966 /nfs/dbraw/zinc/00/69/66/171006966.db2.gz DOHOPUBZLWVZMZ-UHFFFAOYSA-N 0 1 156.568 1.858 50 0 in-vitro ADAAMN COC(=O)[C@H]1CCN1C1CCCCC1 3179186 171009261 /nfs/dbraw/zinc/00/92/61/171009261.db2.gz FCZVWSJTPLJYSO-SNVBAGLBSA-N 0 1 197.278 1.566 50 0 ADAAMN COC(=O)[C@@H]1CCN1C1CCCCC1 3179187 171009529 /nfs/dbraw/zinc/00/95/29/171009529.db2.gz FCZVWSJTPLJYSO-JTQLQIEISA-N 0 1 197.278 1.566 50 0 ADAAMN NCC(=O)Nc1ccccc1Cl 4201703 171010910 /nfs/dbraw/zinc/01/09/10/171010910.db2.gz GUHAQLQDNVNMJR-UHFFFAOYSA-N 0 1 184.626 1.237 50 0 ADAAMN NCC(=O)Nc1ccc(Cl)cc1 4201699 171011170 /nfs/dbraw/zinc/01/11/70/171011170.db2.gz YIHYLHDNACLWOX-UHFFFAOYSA-N 0 1 184.626 1.237 50 0 in-vitro ADAAMN O=C([O-])c1ccc2[nH+]ccn2c1 4024443 171011196 /nfs/dbraw/zinc/01/11/96/171011196.db2.gz ONOJJCTXSDBVSP-UHFFFAOYSA-N 0 1 162.148 1.033 50 0 in-vitro ADAAMN CC(C)c1ccccc1NC(=O)CN 4201710 171011280 /nfs/dbraw/zinc/01/12/80/171011280.db2.gz SJPAKDGOHSOCNP-UHFFFAOYSA-N 0 1 192.262 1.707 50 0 ADAAMN O=c1cccc2[nH][nH]cc1-2 4204272 171011406 /nfs/dbraw/zinc/01/14/06/171011406.db2.gz MPFDHICUUKUXLG-UHFFFAOYSA-N 0 1 134.138 1.269 50 0 in-vitro ADAAMN c1cc(C2CC2)[nH]n1 4291288 171012037 /nfs/dbraw/zinc/01/20/37/171012037.db2.gz TXWDVWSJMDFNQY-UHFFFAOYSA-N 0 1 108.144 1.287 50 0 in-vitro ADAAMN Cc1ccccc1Nc1nnns1 4678067 171013649 /nfs/dbraw/zinc/01/36/49/171013649.db2.gz DZOGNNYSJOESPD-UHFFFAOYSA-N 0 1 192.247 1.985 50 0 ADAAMN O=c1cc(-c2cccnc2)[nH][nH]1 4626320 171013953 /nfs/dbraw/zinc/01/39/53/171013953.db2.gz QEVNMIJYSJVKMU-UHFFFAOYSA-N 0 1 161.164 1.177 50 0 ADAAMN CC(=O)Nc1cc(C(C)=O)ccc1O 5051869 171014449 /nfs/dbraw/zinc/01/44/49/171014449.db2.gz GXAIOAIGWKRNIF-UHFFFAOYSA-N 0 1 193.202 1.553 50 0 ADAAMN C[S@@](=O)c1ccccc1O 5211938 171016233 /nfs/dbraw/zinc/01/62/33/171016233.db2.gz VMTHIQRJDDCEQD-JTQLQIEISA-N 0 1 156.206 1.130 50 0 in-vitro ADAAMN O=c1/c(=N\O)c2cccc3cccc1c32 5514389 171017212 /nfs/dbraw/zinc/01/72/12/171017212.db2.gz CALLKFAYYAULSN-QBFSEMIESA-N 0 1 197.193 1.519 50 0 ADAAMN FC(F)(F)c1[nH]nc2c1CCC2 5799093 171018388 /nfs/dbraw/zinc/01/83/88/171018388.db2.gz STVFXOQFVSGNKN-UHFFFAOYSA-N 0 1 176.141 1.917 50 0 ADAAMN CN(C)c1n[nH]c(=S)s1 6375230 171019707 /nfs/dbraw/zinc/01/97/07/171019707.db2.gz PKNMLXOFZGQTFC-UHFFFAOYSA-N 0 1 161.255 1.267 50 0 in-vitro ADAAMN CN(C)CCOc1ccccc1C=O 6681927 171020205 /nfs/dbraw/zinc/02/02/05/171020205.db2.gz TWMYSXRSVLFCGX-UHFFFAOYSA-N 0 1 193.246 1.440 50 0 ADAAMN CCCC1N=NC(=S)O1 8731369 171022372 /nfs/dbraw/zinc/02/23/72/171022372.db2.gz JEBLNEZCHGZGNM-UHFFFAOYSA-N 0 1 144.199 1.311 50 0 in-vitro ADAAMN NCC(=O)Nc1cccc(Cl)c1 11956864 171024761 /nfs/dbraw/zinc/02/47/61/171024761.db2.gz RMAVZDYKICXJHO-UHFFFAOYSA-N 0 1 184.626 1.237 50 0 ADAAMN On1nnc2c(Cl)cccc21 12375025 171025847 /nfs/dbraw/zinc/02/58/47/171025847.db2.gz XUQBZZQPEHDPFH-UHFFFAOYSA-N 0 1 169.571 1.322 50 0 ADAAMN CCCCc1c(O)nc(C)[nH]c1=O 12652968 171026300 /nfs/dbraw/zinc/02/63/00/171026300.db2.gz XXRJTAFWNLQUCI-UHFFFAOYSA-N 0 1 182.223 1.539 50 0 ADAAMN O=c1[nH]c(=S)[nH]c2sccc12 13143977 171026638 /nfs/dbraw/zinc/02/66/38/171026638.db2.gz SJFBCDCLMGDIRN-UHFFFAOYSA-N 0 1 184.245 1.647 50 0 in-vitro ADAAMN NC(=O)c1ccc(O)c(Cl)c1 13386181 171027067 /nfs/dbraw/zinc/02/70/67/171027067.db2.gz ZGWONVASQBZHTN-UHFFFAOYSA-N 0 1 171.583 1.145 50 0 in-vitro ADAAMN N=C1N[C@@H](c2ccccc2)CO1 13588703 171028152 /nfs/dbraw/zinc/02/81/52/171028152.db2.gz ZBFPLELNWIASCT-MRVPVSSYSA-N 0 1 162.192 1.073 50 0 in-vitro ADAAMN N=C1N[C@H](c2ccccc2)CO1 13588704 171028195 /nfs/dbraw/zinc/02/81/95/171028195.db2.gz ZBFPLELNWIASCT-QMMMGPOBSA-N 0 1 162.192 1.073 50 0 in-vitro ADAAMN COc1ccc2c(C=O)n[nH]c2c1 14984582 171029267 /nfs/dbraw/zinc/02/92/67/171029267.db2.gz FURSDLDDYXMLBU-UHFFFAOYSA-N 0 1 176.175 1.384 50 0 in-vitro ADAAMN c1csc(CNC2CC2)n1 15635641 171029787 /nfs/dbraw/zinc/02/97/87/171029787.db2.gz ACDDRSZQTWAHFC-UHFFFAOYSA-N 0 1 154.238 1.395 50 0 in-vitro ADAAMN [O-]c1ccc(C2=[NH+]CCCN2)cc1 16123885 171030090 /nfs/dbraw/zinc/03/00/90/171030090.db2.gz OEGCCJDCPVXFLC-UHFFFAOYSA-N 0 1 176.219 1.132 50 0 ADAAMN COc1ccc2c(C)[nH]nc2c1 16677928 171030656 /nfs/dbraw/zinc/03/06/56/171030656.db2.gz VDRWFBGSDLRPLK-UHFFFAOYSA-N 0 1 162.192 1.880 50 0 in-vitro ADAAMN O=c1nc(Cl)cc(Cl)[nH]1 16990054 171031179 /nfs/dbraw/zinc/03/11/79/171031179.db2.gz YFUDLRFOGLVNNA-UHFFFAOYSA-N 0 1 164.979 1.489 50 0 in-vitro ADAAMN C[N@H+]1CCCC[C@@H]1CCC(=O)[O-] 19090688 171033410 /nfs/dbraw/zinc/03/34/10/171033410.db2.gz ZYWHDXBOSGFUFC-MRVPVSSYSA-N 0 1 171.240 1.336 50 0 in-vitro ADAAMN c1ccc(CN2CCCNC2)cc1 19323789 171033696 /nfs/dbraw/zinc/03/36/96/171033696.db2.gz KOSJUMIQLLFOIG-UHFFFAOYSA-N 0 1 176.263 1.439 50 0 in-vitro ADAAMN C[N@H+]1CCCC[C@H]1CCC(=O)[O-] 19090692 171033772 /nfs/dbraw/zinc/03/37/72/171033772.db2.gz ZYWHDXBOSGFUFC-QMMMGPOBSA-N 0 1 171.240 1.336 50 0 in-vitro ADAAMN O=C([O-])CC1=CSC2=[NH+]CCCN12 19088048 171033795 /nfs/dbraw/zinc/03/37/95/171033795.db2.gz KSSNVBBTRGJKHI-UHFFFAOYSA-N 0 1 198.247 1.111 50 0 ADAAMN NCC(=O)Nc1ccc2c(c1)CCC2 19478565 171034257 /nfs/dbraw/zinc/03/42/57/171034257.db2.gz UZXRJOPKOCZZSU-UHFFFAOYSA-N 0 1 190.246 1.073 50 0 ADAAMN O=C([O-])c1cc[nH+]c(NC2CC2)c1 19844606 171035773 /nfs/dbraw/zinc/03/57/73/171035773.db2.gz HGJAFYOGDLHMQA-UHFFFAOYSA-N 0 1 178.191 1.354 50 0 ADAAMN Brc1ccc2[nH]nnc2c1 19859472 171035972 /nfs/dbraw/zinc/03/59/72/171035972.db2.gz BQCIJWPKDPZNHD-UHFFFAOYSA-N 0 1 198.023 1.720 50 0 in-vitro ADAAMN O=C([O-])c1[nH+]cc2ccccn12 20263324 171037721 /nfs/dbraw/zinc/03/77/21/171037721.db2.gz VUZVYBOCPJZORI-UHFFFAOYSA-N 0 1 162.148 1.033 50 0 ADAAMN CC(C)c1cccc(NC(=O)CN)c1 20362193 171038280 /nfs/dbraw/zinc/03/82/80/171038280.db2.gz OATOFJGQQJVXPC-UHFFFAOYSA-N 0 1 192.262 1.707 50 0 ADAAMN CC(C)(C)C(O)=CC(=O)C1CC1 20429379 171039725 /nfs/dbraw/zinc/03/97/25/171039725.db2.gz RTEXCQDRISITOR-UHFFFAOYSA-N 0 1 168.236 1.971 50 0 in-vitro ADAAMN Oc1ccc(Br)nc1F 21982774 171041411 /nfs/dbraw/zinc/04/14/11/171041411.db2.gz UWFUYQNHOZTXSF-UHFFFAOYSA-N 0 1 191.987 1.689 50 0 in-vitro ADAAMN Clc1[nH]nc2ncccc12 22054899 171041896 /nfs/dbraw/zinc/04/18/96/171041896.db2.gz BGPRRDAIUYNVDJ-UHFFFAOYSA-N 0 1 153.572 1.611 50 0 in-vitro ADAAMN CN(C)c1nc(Cl)nc2[nH]cnc12 12344006 171043987 /nfs/dbraw/zinc/04/39/87/171043987.db2.gz BJAYANZFEQNNDV-UHFFFAOYSA-N 0 1 197.629 1.072 50 0 ADAAMN Nc1ccc(N)c2cnccc12 26506663 171045283 /nfs/dbraw/zinc/04/52/83/171045283.db2.gz UEYXZMIZYXYAJN-UHFFFAOYSA-N 0 1 159.192 1.399 50 0 in-vitro ADAAMN FC(F)(F)c1ncc2n1CCNC2 26894593 171045953 /nfs/dbraw/zinc/04/59/53/171045953.db2.gz RMUCKQYMCXRUKE-UHFFFAOYSA-N 0 1 191.156 1.005 50 0 in-vitro ADAAMN O=C1NC(=O)[C@@H](c2ccccc2)S1 27870310 171046375 /nfs/dbraw/zinc/04/63/75/171046375.db2.gz CJOPVUUYQFODBM-SSDOTTSWSA-N 0 1 193.227 1.711 50 0 ADAAMN O=C1NC(=O)[C@H](c2ccccc2)S1 27870316 171046438 /nfs/dbraw/zinc/04/64/38/171046438.db2.gz CJOPVUUYQFODBM-ZETCQYMHSA-N 0 1 193.227 1.711 50 0 ADAAMN CN(C)c1nc2cc(N)ccc2[nH]1 32500366 171050505 /nfs/dbraw/zinc/05/05/05/171050505.db2.gz GDIRRUCMINBFNR-UHFFFAOYSA-N 0 1 176.223 1.211 50 0 in-vitro ADAAMN O=c1[nH]nc(Cc2ccccc2)o1 34411843 171055197 /nfs/dbraw/zinc/05/51/97/171055197.db2.gz QSEALXFPOAYSEI-UHFFFAOYSA-N 0 1 176.175 1.366 50 0 ADAAMN O=C([O-])c1[nH+]cn2ccccc12 34492107 171055452 /nfs/dbraw/zinc/05/54/52/171055452.db2.gz POWQZFXZDXTXIO-UHFFFAOYSA-N 0 1 162.148 1.033 50 0 in-vitro ADAAMN c1cncc(CNCc2ccc[nH]2)c1 34926276 171057670 /nfs/dbraw/zinc/05/76/70/171057670.db2.gz LKZBAXQUEHAFPU-UHFFFAOYSA-N 0 1 187.246 1.700 50 0 ADAAMN O=Cc1cccc2nc[nH]c12 35569648 171059190 /nfs/dbraw/zinc/05/91/90/171059190.db2.gz UNGJRTXGRUDJGM-UHFFFAOYSA-N 0 1 146.149 1.375 50 0 in-vitro ADAAMN O=Cc1cccc2cn[nH]c12 35569702 171059368 /nfs/dbraw/zinc/05/93/68/171059368.db2.gz WSCAEUWXSVHQJM-UHFFFAOYSA-N 0 1 146.149 1.375 50 0 in-vitro ADAAMN NC1(c2noc(C3CC3)n2)CCCC1 36764096 171061688 /nfs/dbraw/zinc/06/16/88/171061688.db2.gz OAQOXCSTPHYAOH-UHFFFAOYSA-N 0 1 193.250 1.675 50 0 in-vitro ADAAMN Oc1cc(Br)cnc1F 37597647 171064822 /nfs/dbraw/zinc/06/48/22/171064822.db2.gz SLLINPJLHURFNX-UHFFFAOYSA-N 0 1 191.987 1.689 50 0 in-vitro ADAAMN COC(=N)CC(C)C 37927971 171066502 /nfs/dbraw/zinc/06/65/02/171066502.db2.gz GHLCIJVNHOKREG-UHFFFAOYSA-N 0 1 115.176 1.656 50 0 in-vitro ADAAMN NCC(=O)C12CC3CC(CC(C3)C1)C2 37977702 171068012 /nfs/dbraw/zinc/06/80/12/171068012.db2.gz FCHIDWSAUIQOOX-UHFFFAOYSA-N 0 1 193.290 1.731 50 0 in-vitro ADAAMN C[C@H]1CC[C@@H](C)[N@H+]1[C@@H](C)C(=O)[O-] 38342269 171069636 /nfs/dbraw/zinc/06/96/36/171069636.db2.gz GQOWMXZFHLFMGN-RNJXMRFFSA-N 0 1 171.240 1.332 50 0 in-vitro ADAAMN c1cc(C2CCC2)[nH]n1 38857329 171070449 /nfs/dbraw/zinc/07/04/49/171070449.db2.gz HLPBQDVLMHJKRN-UHFFFAOYSA-N 0 1 122.171 1.677 50 0 in-vitro ADAAMN CCCc1[nH+]cc(C(=O)[O-])n1C 38880285 171070882 /nfs/dbraw/zinc/07/08/82/171070882.db2.gz YSAJEMTZNUQMJQ-UHFFFAOYSA-N 0 1 168.196 1.071 50 0 ADAAMN O=Cc1cccc2cncn12 39061621 171072386 /nfs/dbraw/zinc/07/23/86/171072386.db2.gz JTPBTUUKUMKNHD-UHFFFAOYSA-N 0 1 146.149 1.147 50 0 in-vitro ADAAMN NC(=O)c1ccc(Cl)c(O)c1 39128314 171076209 /nfs/dbraw/zinc/07/62/09/171076209.db2.gz ZXJXEOBFNLJYSC-UHFFFAOYSA-N 0 1 171.583 1.145 50 0 ADAAMN C[N@H+]1CCc2c(O)cccc2C1 39645277 171079235 /nfs/dbraw/zinc/07/92/35/171079235.db2.gz YNGGLUVRQLFWGP-UHFFFAOYSA-N 0 1 163.220 1.380 50 0 in-vitro ADAAMN CN1CCc2c(O)cccc2C1 39645277 171079236 /nfs/dbraw/zinc/07/92/36/171079236.db2.gz YNGGLUVRQLFWGP-UHFFFAOYSA-N 0 1 163.220 1.380 50 0 in-vitro ADAAMN NC1(c2nccs2)CCC1 41059908 171082258 /nfs/dbraw/zinc/08/22/58/171082258.db2.gz STIYJFSVCNEVGJ-UHFFFAOYSA-N 0 1 154.238 1.481 50 0 ADAAMN Nc1ccc(F)c(-c2nc[nH]n2)c1 42040768 171084560 /nfs/dbraw/zinc/08/45/60/171084560.db2.gz ADMKFTXMJOONOP-UHFFFAOYSA-N 0 1 178.170 1.193 50 0 in-vitro ADAAMN NC(=S)c1ccc(O)c(Cl)c1 42410879 171085572 /nfs/dbraw/zinc/08/55/72/171085572.db2.gz SMNVMNOKEIDCMX-UHFFFAOYSA-N 0 1 187.651 1.680 50 0 ADAAMN CN(C)c1nc(N)cc(C(C)(C)C)n1 44263235 171089867 /nfs/dbraw/zinc/08/98/67/171089867.db2.gz KSWBZTGKXDMQGR-UHFFFAOYSA-N 0 1 194.282 1.422 50 0 ADAAMN c1ccc(CN2CC3(COC3)C2)cc1 85223555 171094049 /nfs/dbraw/zinc/09/40/49/171094049.db2.gz TZPHFPFBMJKZRM-UHFFFAOYSA-N 0 1 189.258 1.519 50 0 in-vitro ADAAMN COC(=O)[C@H]1CCCN1C(C)C 50048302 171095795 /nfs/dbraw/zinc/09/57/95/171095795.db2.gz YTIFBQSBPGXFTA-MRVPVSSYSA-N 0 1 171.240 1.032 50 0 ADAAMN COC(=O)[C@@H]1CCCN1C(C)C 50048304 171095913 /nfs/dbraw/zinc/09/59/13/171095913.db2.gz YTIFBQSBPGXFTA-QMMMGPOBSA-N 0 1 171.240 1.032 50 0 ADAAMN O=C([O-])c1cc[nH+]c(NC2CCC2)c1 52212073 171097550 /nfs/dbraw/zinc/09/75/50/171097550.db2.gz FWDJVEVMSAYCLD-UHFFFAOYSA-N 0 1 192.218 1.744 50 0 in-vitro ADAAMN CCc1nc(C)[nH]c1C(=O)OC 51971894 171097984 /nfs/dbraw/zinc/09/79/84/171097984.db2.gz BRWMAPAQXFOWFV-UHFFFAOYSA-N 0 1 168.196 1.067 50 0 ADAAMN NC1(c2ccco2)CC1 54456671 171099332 /nfs/dbraw/zinc/09/93/32/171099332.db2.gz BLKLFVBDULKZET-UHFFFAOYSA-N 0 1 123.155 1.227 50 0 in-vitro ADAAMN COc1ccc2nc([C@@H](C)[NH3+])[nH]c2c1 62152795 171102905 /nfs/dbraw/zinc/10/29/05/171102905.db2.gz OBQGRTNYBGWKKA-ZCFIWIBFSA-N 0 1 191.234 1.591 50 0 ADAAMN COc1ccc2nc([C@H](C)[NH3+])[nH]c2c1 62152794 171102982 /nfs/dbraw/zinc/10/29/82/171102982.db2.gz OBQGRTNYBGWKKA-LURJTMIESA-N 0 1 191.234 1.591 50 0 ADAAMN Brc1cc2nc[nH]c2cn1 66322780 171104589 /nfs/dbraw/zinc/10/45/89/171104589.db2.gz PIOVHWCIWRDULB-UHFFFAOYSA-N 0 1 198.023 1.720 50 0 in-vitro ADAAMN NC1(c2ccccc2Cl)COC1 67802750 171104789 /nfs/dbraw/zinc/10/47/89/171104789.db2.gz VAGYCZKWBKRYRT-UHFFFAOYSA-N 0 1 183.638 1.524 50 0 ADAAMN NC1(c2cccc(F)c2)COC1 67802748 171104881 /nfs/dbraw/zinc/10/48/81/171104881.db2.gz PSDJGNPRMMIFOB-UHFFFAOYSA-N 0 1 167.183 1.010 50 0 in-vitro ADAAMN NC1(c2ccccc2F)COC1 67802746 171104939 /nfs/dbraw/zinc/10/49/39/171104939.db2.gz FWVYEOPTLQTOLQ-UHFFFAOYSA-N 0 1 167.183 1.010 50 0 ADAAMN NC1(c2cccc(Cl)c2)COC1 67802752 171105053 /nfs/dbraw/zinc/10/50/53/171105053.db2.gz RIWUKKHBJOMCEL-UHFFFAOYSA-N 0 1 183.638 1.524 50 0 in-vitro ADAAMN c1cnc([C@@H]2CCCCN2)nc1 70946819 171106380 /nfs/dbraw/zinc/10/63/80/171106380.db2.gz IHSZCLIJZRUESK-QMMMGPOBSA-N 0 1 163.224 1.291 50 0 ADAAMN c1cnc([C@H]2CCCCN2)nc1 70946821 171106568 /nfs/dbraw/zinc/10/65/68/171106568.db2.gz IHSZCLIJZRUESK-MRVPVSSYSA-N 0 1 163.224 1.291 50 0 ADAAMN Brc1[nH]nc2ncncc12 71257211 171107227 /nfs/dbraw/zinc/10/72/27/171107227.db2.gz OHDYDXVLQKCZRK-UHFFFAOYSA-N 0 1 199.011 1.115 50 0 in-vitro ADAAMN Cc1ccccc1C(=O)C(C)(C)N 71497223 171107859 /nfs/dbraw/zinc/10/78/59/171107859.db2.gz NBQLJDWKSRKHOU-UHFFFAOYSA-N 0 1 177.247 1.915 50 0 ADAAMN COc1ccccc1C(=O)C(C)(C)N 71506284 171107905 /nfs/dbraw/zinc/10/79/05/171107905.db2.gz YWXIBPLFLQYEIP-UHFFFAOYSA-N 0 1 193.246 1.615 50 0 ADAAMN O=c1[nH]cnc(Cl)c1Cl 72482080 171110663 /nfs/dbraw/zinc/11/06/63/171110663.db2.gz KBPOBVJWKRFZIG-UHFFFAOYSA-N 0 1 164.979 1.489 50 0 in-vitro ADAAMN COC(=O)[C@@H]1CCCc2[nH]ncc21 75107602 171111703 /nfs/dbraw/zinc/11/17/03/171111703.db2.gz ZZONFVZCPOFMFW-ZCFIWIBFSA-N 0 1 180.207 1.003 50 0 in-vitro ADAAMN COC(=O)[C@H]1CCCc2[nH]ncc21 75107605 171111898 /nfs/dbraw/zinc/11/18/98/171111898.db2.gz ZZONFVZCPOFMFW-LURJTMIESA-N 0 1 180.207 1.003 50 0 in-vitro ADAAMN CC(C)=C(Br)CN 75545919 171113053 /nfs/dbraw/zinc/11/30/53/171113053.db2.gz OQAHIYFCTDOCEG-UHFFFAOYSA-N 0 1 164.046 1.634 50 0 ADAAMN O=c1[nH]cnc(C(F)(F)F)c1Cl 75891141 171115577 /nfs/dbraw/zinc/11/55/77/171115577.db2.gz RYYUZNDUQQINCS-UHFFFAOYSA-N 0 1 198.531 1.854 50 0 ADAAMN COc1ccc2nc(C(C)=O)[nH]c2c1 76042131 171116444 /nfs/dbraw/zinc/11/64/44/171116444.db2.gz LTMVASHNQABVTK-UHFFFAOYSA-N 0 1 190.202 1.774 50 0 in-vitro ADAAMN COc1ccc2nc(C=O)[nH]c2c1 78675696 171120627 /nfs/dbraw/zinc/12/06/27/171120627.db2.gz POZYPNUHAUMFKD-UHFFFAOYSA-N 0 1 176.175 1.384 50 0 in-vitro ADAAMN FC(F)(F)c1ncn2c1CNCC2 82389835 171121719 /nfs/dbraw/zinc/12/17/19/171121719.db2.gz OFTKANUKPVMGFH-UHFFFAOYSA-N 0 1 191.156 1.005 50 0 ADAAMN NCC(=O)C1CCCCC1 82409950 171123249 /nfs/dbraw/zinc/12/32/49/171123249.db2.gz IGHMPJLCFPTLSY-UHFFFAOYSA-N 0 1 141.214 1.095 50 0 in-vitro ADAAMN NC(=S)c1ccc2nc[nH]c2c1 82587850 171123365 /nfs/dbraw/zinc/12/33/65/171123365.db2.gz SWADWMCPVIOXDO-UHFFFAOYSA-N 0 1 177.232 1.197 50 0 ADAAMN NCC(=O)CC1CCCCC1 82632106 171123544 /nfs/dbraw/zinc/12/35/44/171123544.db2.gz QTKZRYJMNDILAX-UHFFFAOYSA-N 0 1 155.241 1.485 50 0 ADAAMN NCC(=O)Cc1ccccc1Cl 82635536 171124276 /nfs/dbraw/zinc/12/42/76/171124276.db2.gz AQENHVXYPKXBLL-UHFFFAOYSA-N 0 1 183.638 1.410 50 0 ADAAMN CN1CCC(O)(c2ccsc2)CC1 83447517 171131180 /nfs/dbraw/zinc/13/11/80/171131180.db2.gz UHVQRLBXZIYBTP-UHFFFAOYSA-N 0 1 197.303 1.661 50 0 ADAAMN NC1(c2noc(C(F)F)n2)CCC1 88611653 171132865 /nfs/dbraw/zinc/13/28/65/171132865.db2.gz AFZIMNHTNWFTRJ-UHFFFAOYSA-N 0 1 189.165 1.345 50 0 in-vitro ADAAMN Oc1ccc(Cl)c(O)c1F 90411222 171133823 /nfs/dbraw/zinc/13/38/23/171133823.db2.gz MJFCQXFVQKSWHY-UHFFFAOYSA-N 0 1 162.547 1.890 50 0 ADAAMN ClC1=C(Cl)CNCC1 90225811 171133962 /nfs/dbraw/zinc/13/39/62/171133962.db2.gz MAHOVBPJXQWRSZ-UHFFFAOYSA-N 0 1 152.024 1.669 50 0 in-vitro ADAAMN FC(F)(F)c1[nH]nc2c1NCCC2 90410950 171134039 /nfs/dbraw/zinc/13/40/39/171134039.db2.gz UCPNQNVTGXEXMV-UHFFFAOYSA-N 0 1 191.156 1.787 50 0 ADAAMN Oc1ccc(Cl)nc1F 95093193 171135864 /nfs/dbraw/zinc/13/58/64/171135864.db2.gz BIMOKDIOLXSHOZ-UHFFFAOYSA-N 0 1 147.536 1.580 50 0 in-vitro ADAAMN NC(=O)c1n[nH]c2cccc(Cl)c12 95704962 171136641 /nfs/dbraw/zinc/13/66/41/171136641.db2.gz NQZPNSYHYQCHAS-UHFFFAOYSA-N 0 1 195.609 1.315 50 0 ADAAMN c1c(C2CCC2)nn2c1CNCC2 95883523 171140082 /nfs/dbraw/zinc/14/00/82/171140082.db2.gz GWBVFZYYMOARGT-UHFFFAOYSA-N 0 1 177.251 1.254 50 0 ADAAMN NC(=O)c1n[nH]c2ccc(Cl)cc12 95930430 171140693 /nfs/dbraw/zinc/14/06/93/171140693.db2.gz LDYDVRNVSHVIBN-UHFFFAOYSA-N 0 1 195.609 1.315 50 0 ADAAMN c1ccc(C[N@H+]2CCCOCC2)cc1 98178239 171142733 /nfs/dbraw/zinc/14/27/33/171142733.db2.gz UUHYDGKQWSEQEZ-UHFFFAOYSA-N 0 1 191.274 1.909 50 0 ADAAMN Oc1ccc(F)nc1Br 98181696 171143007 /nfs/dbraw/zinc/14/30/07/171143007.db2.gz DRIUDLUPZZLSBP-UHFFFAOYSA-N 0 1 191.987 1.689 50 0 in-vitro ADAAMN CC(=O)C(C(C)=O)c1ccccc1 100019852 171143332 /nfs/dbraw/zinc/14/33/32/171143332.db2.gz YIWTXSVNRCWBAC-UHFFFAOYSA-N 0 1 176.215 1.948 50 0 in-vitro ADAAMN Oc1c[nH]c2ccccc12 100021178 171143372 /nfs/dbraw/zinc/14/33/72/171143372.db2.gz PCKPVGOLPKLUHR-UHFFFAOYSA-N 0 1 133.150 1.874 50 0 endogenous,in-man ADAAMN O=C1CC(=O)CC2(CCOCC2)C1 100033332 171143423 /nfs/dbraw/zinc/14/34/23/171143423.db2.gz OUGJIWKLAIOBCQ-UHFFFAOYSA-N 0 1 182.219 1.105 50 0 in-vitro ADAAMN O=C1CC(=O)CC2(CCCC2)C1 100174292 171144127 /nfs/dbraw/zinc/14/41/27/171144127.db2.gz OSKDRFHEYJSVBB-UHFFFAOYSA-N 0 1 166.220 1.869 50 0 ADAAMN C[C@H]1CC[C@@H](C)[N@H+]1[C@H](C)C(=O)[O-] 101211007 171145756 /nfs/dbraw/zinc/14/57/56/171145756.db2.gz GQOWMXZFHLFMGN-GJMOJQLCSA-N 0 1 171.240 1.332 50 0 in-vitro ADAAMN O=C([O-])c1[nH+]cc2cc(Cl)ccn12 107318465 171149947 /nfs/dbraw/zinc/14/99/47/171149947.db2.gz OJRDQXSCULBCPK-UHFFFAOYSA-N 0 1 196.593 1.686 50 0 ADAAMN NCC(F)(F)C1CCC1 147033373 171160692 /nfs/dbraw/zinc/16/06/92/171160692.db2.gz KFNFOWWIGNEIOJ-UHFFFAOYSA-N 0 1 135.157 1.381 50 0 ADAAMN O=c1/c(=N/O)c2cccc3cccc1c32 100039133 171162559 /nfs/dbraw/zinc/16/25/59/171162559.db2.gz CALLKFAYYAULSN-ACCUITESSA-N 0 1 197.193 1.519 50 0 ADAAMN NCC(=O)CCc1ccccc1 13540648 171166862 /nfs/dbraw/zinc/16/68/62/171166862.db2.gz WGOUFXUXJZZIIB-UHFFFAOYSA-N 0 1 163.220 1.147 50 0 ADAAMN O=C([O-])c1[nH+]cn2cc(Cl)ccc12 107318099 171167540 /nfs/dbraw/zinc/16/75/40/171167540.db2.gz XWWGZHDRRZQJAL-UHFFFAOYSA-N 0 1 196.593 1.686 50 0 ADAAMN C[N@H+]1CCc2cc(C(=O)[O-])sc2C1 82385066 171168670 /nfs/dbraw/zinc/16/86/70/171168670.db2.gz ZNPUIIBWQUGLQQ-UHFFFAOYSA-N 0 1 197.259 1.434 50 0 ADAAMN FC(F)(F)c1onc2c1CNCC2 20445735 171171546 /nfs/dbraw/zinc/17/15/46/171171546.db2.gz UJSQYOODNIYCKA-UHFFFAOYSA-N 0 1 192.140 1.339 50 0 ADAAMN O=c1[nH]cnc(C(F)F)c1Cl 95756164 171185876 /nfs/dbraw/zinc/18/58/76/171185876.db2.gz YPRONYBISZNRCU-UHFFFAOYSA-N 0 1 180.541 1.773 50 0 ADAAMN CCCc1ncc(CN)o1 238230578 171186804 /nfs/dbraw/zinc/18/68/04/171186804.db2.gz OJCBLYPGPOKSJE-UHFFFAOYSA-N 0 1 140.186 1.086 50 0 ADAAMN NCC(=O)C1CCC(F)(F)CC1 127164907 171195235 /nfs/dbraw/zinc/19/52/35/171195235.db2.gz YDEZRKDMHXIHOG-UHFFFAOYSA-N 0 1 177.194 1.340 50 0 ADAAMN O=c1[nH]c(=S)[nH]c2ccccc12 12360233 171206038 /nfs/dbraw/zinc/20/60/38/171206038.db2.gz PUPFOFVEHDNUJU-UHFFFAOYSA-N 0 1 178.216 1.586 50 0 in-vitro ADAAMN CCCCOC(=O)C(C)(C)N 40911595 171217340 /nfs/dbraw/zinc/21/73/40/171217340.db2.gz HUOOUEMRFYTJJU-UHFFFAOYSA-N 0 1 159.229 1.067 50 0 ADAAMN CC(C)c1ccnc(N)c1 34742063 171225956 /nfs/dbraw/zinc/22/59/56/171225956.db2.gz GNZXIZXIMJXQIS-UHFFFAOYSA-N 0 1 136.198 1.787 50 0 ADAAMN Oc1cnn(Cc2ccc(F)cc2)c1 161878945 344200066 /nfs/dbraw/zinc/20/00/66/344200066.db2.gz RPWHOGBRQYMQOA-UHFFFAOYSA-N 0 1 192.193 1.776 50 0 ADAAMN O=C1C=NN(CCc2ccccc2)C1 161885525 344200081 /nfs/dbraw/zinc/20/00/81/344200081.db2.gz KMUQLFPVLAXBPL-UHFFFAOYSA-N 0 1 188.230 1.831 50 0 ADAAMN Oc1cnn(CCc2ccccc2)c1 161885525 344200082 /nfs/dbraw/zinc/20/00/82/344200082.db2.gz KMUQLFPVLAXBPL-UHFFFAOYSA-N 0 1 188.230 1.831 50 0 ADAAMN Oc1cnn(CC(F)(F)F)c1 161866387 344200090 /nfs/dbraw/zinc/20/00/90/344200090.db2.gz JRTWIXMEOBPWCP-UHFFFAOYSA-N 0 1 166.102 1.151 50 0 ADAAMN COC(=O)[C@H]1c2cn[nH]c2CC[C@@H]1C 260944587 344954171 /nfs/dbraw/zinc/95/41/71/344954171.db2.gz OGCJIZYOKGEOOS-IMTBSYHQSA-N 0 1 194.234 1.249 50 0 ADAAMN O[C@@H](CN1CCCCC1)C(F)(F)F 3145419 204019765 /nfs/dbraw/zinc/01/97/65/204019765.db2.gz LUWZYKGMMYBXGG-ZETCQYMHSA-N 0 1 197.200 1.396 50 0 ADAAMN O[C@H](c1nnc[nH]1)C1CCCCC1 83745830 207354076 /nfs/dbraw/zinc/35/40/76/207354076.db2.gz NDIIGSHIEZHMCB-QMMMGPOBSA-N 0 1 181.239 1.418 50 0 ADAAMN O[C@@H](c1nnc[nH]1)C1CCCCC1 83745829 207354101 /nfs/dbraw/zinc/35/41/01/207354101.db2.gz NDIIGSHIEZHMCB-MRVPVSSYSA-N 0 1 181.239 1.418 50 0 ADAAMN CC(C)CNc1ncnc2[nH]cnc12 213813 351273580 /nfs/dbraw/zinc/27/35/80/351273580.db2.gz CDEXZTANKWVLKK-UHFFFAOYSA-N 0 1 191.238 1.421 50 0 ADAAMN CC1(C(=O)CN)CCCC1 87330406 325611212 /nfs/dbraw/zinc/61/12/12/325611212.db2.gz DBBBWCIWIJFGBP-UHFFFAOYSA-N 0 1 141.214 1.095 50 0 ADAAMN CC(C)(C)OC(=O)C1(N)CCC1 84887977 325610351 /nfs/dbraw/zinc/61/03/51/325610351.db2.gz CGUJSNKYHNQLMB-UHFFFAOYSA-N 0 1 171.240 1.210 50 0 ADAAMN Oc1cc(Cl)cn2ccnc12 306874625 325639769 /nfs/dbraw/zinc/63/97/69/325639769.db2.gz ACTJWTAKMZBAEN-UHFFFAOYSA-N 0 1 168.583 1.693 50 0 ADAAMN CC[C@]1(C(F)(F)F)CNCCO1 536949646 325667399 /nfs/dbraw/zinc/66/73/99/325667399.db2.gz FEOPNXQULKGMKG-ZCFIWIBFSA-N 0 1 183.173 1.317 50 0 ADAAMN CCn1c(N)nc2ccccc21 53442 342924877 /nfs/dbraw/zinc/92/48/77/342924877.db2.gz AQOCOHSUICOLQL-UHFFFAOYSA-N 0 1 161.208 1.638 50 0 in-vitro ADAAMN Cc1cc(O)c(-c2cc[nH]n2)c(=O)o1 75847 342926018 /nfs/dbraw/zinc/92/60/18/342926018.db2.gz PTFCNBWCZAMULF-UHFFFAOYSA-N 0 1 192.174 1.044 50 0 ADAAMN CCc1c(O)c2ccccc2[nH]c1=O 85903 342926332 /nfs/dbraw/zinc/92/63/32/342926332.db2.gz WJVFOVYOVILFEW-UHFFFAOYSA-N 0 1 189.214 1.796 50 0 ADAAMN Cn1[nH]c(C(C)(C)C)cc1=O 92407 342926402 /nfs/dbraw/zinc/92/64/02/342926402.db2.gz QTLHXZDNJCSMMQ-UHFFFAOYSA-N 0 1 154.213 1.251 50 0 in-vitro ADAAMN Cc1cc(=O)n(C(C)(C)C)[nH]1 91518 342926588 /nfs/dbraw/zinc/92/65/88/342926588.db2.gz RREYSSHMJXJLJM-UHFFFAOYSA-N 0 1 154.213 1.240 50 0 in-vitro ADAAMN CCCc1cc(=O)n(C)[nH]1 152937 342928616 /nfs/dbraw/zinc/92/86/16/342928616.db2.gz RULINAPACRUGOF-UHFFFAOYSA-N 0 1 140.186 1.005 50 0 ADAAMN CC(C)[C@@H](N)C(=O)OC(C)(C)C 156862 342929336 /nfs/dbraw/zinc/92/93/36/342929336.db2.gz RJBVJBGFJIHJSZ-SSDOTTSWSA-N 0 1 173.256 1.311 50 0 biogenic ADAAMN CC(C)[C@H](N)C(=O)OC(C)(C)C 156861 342929385 /nfs/dbraw/zinc/92/93/85/342929385.db2.gz RJBVJBGFJIHJSZ-ZETCQYMHSA-N 0 1 173.256 1.311 50 0 biogenic ADAAMN Cc1nn(-c2ccccc2)nc1CN 158831 342929710 /nfs/dbraw/zinc/92/97/10/342929710.db2.gz NUKMUNLDDAJKOE-UHFFFAOYSA-N 0 1 188.234 1.034 50 0 ADAAMN CCc1nc(C)c(C=O)[nH]1 164638 342930421 /nfs/dbraw/zinc/93/04/21/342930421.db2.gz RLBMKAXUSJOVJI-UHFFFAOYSA-N 0 1 138.170 1.093 50 0 in-vitro ADAAMN CC1=CC(=O)OC1Cc1ccncc1 245425 342932013 /nfs/dbraw/zinc/93/20/13/342932013.db2.gz ATKAXEGZMCDWNV-SNVBAGLBSA-N 0 1 189.214 1.496 50 0 biogenic ADAAMN CC1=CC(=O)OC1Cc1ccncc1 245422 342932033 /nfs/dbraw/zinc/93/20/33/342932033.db2.gz ATKAXEGZMCDWNV-JTQLQIEISA-N 0 1 189.214 1.496 50 0 biogenic ADAAMN C[C@H]1C(=O)CCN[C@H]1c1ccccc1 270725 342932484 /nfs/dbraw/zinc/93/24/84/342932484.db2.gz WXIFLNDOTSRSQF-JOYOIKCWSA-N 0 1 189.258 1.926 50 0 ADAAMN CN(C)CC[S@](=O)c1ccccc1 271016 342932492 /nfs/dbraw/zinc/93/24/92/342932492.db2.gz COUGFVDUWCWUJI-CYBMUJFWSA-N 0 1 197.303 1.356 50 0 ADAAMN Cc1cc(C)n2c(=S)[nH]nc2n1 312529 342933185 /nfs/dbraw/zinc/93/31/85/342933185.db2.gz YINCJELKAOSUAF-UHFFFAOYSA-N 0 1 180.236 1.404 50 0 in-vitro ADAAMN c1cncc(CNCc2cccnc2)c1 333231 342933637 /nfs/dbraw/zinc/93/36/37/342933637.db2.gz FEBQXMFOLRVSGC-UHFFFAOYSA-N 0 1 199.257 1.766 50 0 in-vitro ADAAMN Cc1nc(C)c(C)[nH]1 335480 342933987 /nfs/dbraw/zinc/93/39/87/342933987.db2.gz PTBPTNCGZUOCBK-UHFFFAOYSA-N 0 1 110.160 1.335 50 0 ADAAMN Cc1[nH]nc2ccccc12 337341 342934535 /nfs/dbraw/zinc/93/45/35/342934535.db2.gz FWOPJXVQGMZKEP-UHFFFAOYSA-N 0 1 132.166 1.871 50 0 in-vitro ADAAMN C[C@H](C(=O)[O-])[N@@H+](C)Cc1ccccc1 345754 342934715 /nfs/dbraw/zinc/93/47/15/342934715.db2.gz YEJHUOTUSORYPX-SECBINFHSA-N 0 1 193.246 1.592 50 0 in-vitro ADAAMN CN(C)[C@H]1CCCCC1=O 346216 342934852 /nfs/dbraw/zinc/93/48/52/342934852.db2.gz JOZKRRZOWRUDEK-ZETCQYMHSA-N 0 1 141.214 1.060 50 0 ADAAMN CN(C)[C@@H]1CCCCC1=O 346217 342934904 /nfs/dbraw/zinc/93/49/04/342934904.db2.gz JOZKRRZOWRUDEK-SSDOTTSWSA-N 0 1 141.214 1.060 50 0 ADAAMN Cc1nc2cc(N)ccc2[nH]1 368808 342935302 /nfs/dbraw/zinc/93/53/02/342935302.db2.gz UJYKXBDYOPPOCY-UHFFFAOYSA-N 0 1 147.181 1.454 50 0 in-vitro ADAAMN Cc1cc2nc(CN)[nH]c2cc1C 393544 342936787 /nfs/dbraw/zinc/93/67/87/342936787.db2.gz YVGNMPOXSOIKSS-UHFFFAOYSA-N 0 1 175.235 1.638 50 0 in-vitro ADAAMN CCn1c(C)nc2cc(N)ccc21 394292 342937126 /nfs/dbraw/zinc/93/71/26/342937126.db2.gz RLOVAGFZMREHEK-UHFFFAOYSA-N 0 1 175.235 1.947 50 0 in-vitro ADAAMN CN(C)Cc1ccccn1 393881 342937148 /nfs/dbraw/zinc/93/71/48/342937148.db2.gz HRUBXJBPLLZTAN-UHFFFAOYSA-N 0 1 136.198 1.143 50 0 in-vitro ADAAMN CC(C)N1CCC(=O)CC1 394917 342937490 /nfs/dbraw/zinc/93/74/90/342937490.db2.gz CCDBCHAQIXKJCG-UHFFFAOYSA-N 0 1 141.214 1.060 50 0 in-vitro ADAAMN Cc1ccc(CN)o1 395597 342937494 /nfs/dbraw/zinc/93/74/94/342937494.db2.gz YSEAGSCGERFGBL-UHFFFAOYSA-N 0 1 111.144 1.047 50 0 in-vitro ADAAMN Cc1ccc(CN(C)C)o1 403435 342938633 /nfs/dbraw/zinc/93/86/33/342938633.db2.gz IYULRWBZWXMBGW-UHFFFAOYSA-N 0 1 139.198 1.650 50 0 in-vitro ADAAMN CC(C)Nc1ncnc2[nH]cnc12 489896 342939968 /nfs/dbraw/zinc/93/99/68/342939968.db2.gz PEBFHJTVTOEWIX-UHFFFAOYSA-N 0 1 177.211 1.173 50 0 in-vitro ADAAMN CCc1cc(C)nc(C)c1O 500584 342940041 /nfs/dbraw/zinc/94/00/41/342940041.db2.gz LWILVFCDCXDHGS-UHFFFAOYSA-N 0 1 151.209 1.966 50 0 ADAAMN Cc1ccc2nc([C@H](C)O)[nH]c2c1 514001 342940478 /nfs/dbraw/zinc/94/04/78/342940478.db2.gz PMZZBUJEPJUANN-ZETCQYMHSA-N 0 1 176.219 1.925 50 0 ADAAMN Cc1ccc2nc([C@@H](C)O)[nH]c2c1 514000 342940483 /nfs/dbraw/zinc/94/04/83/342940483.db2.gz PMZZBUJEPJUANN-SSDOTTSWSA-N 0 1 176.219 1.925 50 0 ADAAMN Cc1cc(=O)n(C(C)C)[nH]1 520947 342940716 /nfs/dbraw/zinc/94/07/16/342940716.db2.gz IJVWPGWWDFXPOO-UHFFFAOYSA-N 0 1 140.186 1.003 50 0 ADAAMN Cc1nc2cc(N)ccc2n1C 577539 342941085 /nfs/dbraw/zinc/94/10/85/342941085.db2.gz KHIGSIBNOPKCOT-UHFFFAOYSA-N 0 1 161.208 1.464 50 0 ADAAMN C[N@H+]1Cc2ccccc2C[C@H]1C(=O)[O-] 812779 342941505 /nfs/dbraw/zinc/94/15/05/342941505.db2.gz SKFOSDNQLGCEHM-JTQLQIEISA-N 0 1 191.230 1.128 50 0 biogenic,in-vitro ADAAMN C[N@H+]1Cc2ccccc2C[C@@H]1C(=O)[O-] 812781 342941731 /nfs/dbraw/zinc/94/17/31/342941731.db2.gz SKFOSDNQLGCEHM-SNVBAGLBSA-N 0 1 191.230 1.128 50 0 biogenic,in-vitro ADAAMN Cc1nc2c(N)cccc2[nH]1 1235079 342943719 /nfs/dbraw/zinc/94/37/19/342943719.db2.gz USVXDODAPOBXCF-UHFFFAOYSA-N 0 1 147.181 1.454 50 0 ADAAMN Cc1noc(C)c1CN(C)C 1383214 342944618 /nfs/dbraw/zinc/94/46/18/342944618.db2.gz GRDBLQDGWPHISN-UHFFFAOYSA-N 0 1 154.213 1.353 50 0 ADAAMN Cc1cccc2nc[nH]c12 1442754 342945199 /nfs/dbraw/zinc/94/51/99/342945199.db2.gz QCXGJTGMGJOYDP-UHFFFAOYSA-N 0 1 132.166 1.871 50 0 in-vitro ADAAMN Cc1cc(C)c(N)c(C)n1 1421950 342945338 /nfs/dbraw/zinc/94/53/38/342945338.db2.gz MHUDSAALSISURX-UHFFFAOYSA-N 0 1 136.198 1.589 50 0 in-vitro ADAAMN CCCCC(C(C)=O)C(C)=O 1577233 342948460 /nfs/dbraw/zinc/94/84/60/342948460.db2.gz MBXOOYPCIDHXGH-UHFFFAOYSA-N 0 1 156.225 1.971 50 0 in-vitro ADAAMN O=Cc1cccc(C=O)c1O 1595540 342950281 /nfs/dbraw/zinc/95/02/81/342950281.db2.gz JJOPQMAMJLOGFB-UHFFFAOYSA-N 0 1 150.133 1.017 50 0 in-vitro ADAAMN Cc1ccc(N)nc1C 1621612 342952597 /nfs/dbraw/zinc/95/25/97/342952597.db2.gz UZAOIPZZPZCFES-UHFFFAOYSA-N 0 1 122.171 1.281 50 0 in-vitro ADAAMN Cc1nc2cc[nH]cc-2n1 1631618 342953083 /nfs/dbraw/zinc/95/30/83/342953083.db2.gz JWQVOMJORQXNME-UHFFFAOYSA-N 0 1 133.154 1.266 50 0 in-vitro ADAAMN Cc1nc2cnccc2[nH]1 1631618 342953085 /nfs/dbraw/zinc/95/30/85/342953085.db2.gz JWQVOMJORQXNME-UHFFFAOYSA-N 0 1 133.154 1.266 50 0 in-vitro ADAAMN CCCCOC(=O)C=C(C)O 1627234 342953107 /nfs/dbraw/zinc/95/31/07/342953107.db2.gz REIYHFWZISXFKU-UHFFFAOYSA-N 0 1 158.197 1.309 50 0 endogenous,in-man ADAAMN CN(C)/C=C/c1ccncc1 1652342 342954340 /nfs/dbraw/zinc/95/43/40/342954340.db2.gz OWVFJYJLBSWYII-VMPITWQZSA-N 0 1 148.209 1.614 50 0 ADAAMN C[N@H+]1CCNc2ccccc2C1 1657843 342954730 /nfs/dbraw/zinc/95/47/30/342954730.db2.gz OWSHLTNJBYOWGQ-UHFFFAOYSA-N 0 1 162.236 1.544 50 0 in-vitro ADAAMN C[C@H]1CCC[C@@H](C)[N@H+]1CC(=O)[O-] 1677392 342957208 /nfs/dbraw/zinc/95/72/08/342957208.db2.gz YLBXXWPPZXGSJT-OCAPTIKFSA-N 0 1 171.240 1.334 50 0 in-vitro ADAAMN CN1Cc2ccccc2C1 1691043 342959050 /nfs/dbraw/zinc/95/90/50/342959050.db2.gz AXIIEOPSQHRYCU-UHFFFAOYSA-N 0 1 133.194 1.632 50 0 ADAAMN O=c1[nH]nc(CCc2ccccc2)o1 1729027 342962649 /nfs/dbraw/zinc/96/26/49/342962649.db2.gz ISDQJYLHCJZIIR-UHFFFAOYSA-N 0 1 190.202 1.148 50 0 ADAAMN C[N@@H+](CC(=O)[O-])Cc1ccccc1 1730258 342962996 /nfs/dbraw/zinc/96/29/96/342962996.db2.gz OZKZHAPLKMRAQT-UHFFFAOYSA-N 0 1 179.219 1.203 50 0 in-vitro ADAAMN CCCCN1CCC(=O)CC1 2164545 342970503 /nfs/dbraw/zinc/97/05/03/342970503.db2.gz OCNWYKFGWLGNHZ-UHFFFAOYSA-N 0 1 155.241 1.451 50 0 in-vitro ADAAMN CN1CC[C@H](C(=O)c2cccnc2)C1 2387191 342971972 /nfs/dbraw/zinc/97/19/72/342971972.db2.gz ARYQLVJXQFGHLA-JTQLQIEISA-N 0 1 190.246 1.216 50 0 in-vitro ADAAMN CC[C@H](C)[C@H](N)C(=O)OC(C)(C)C 2390966 342972400 /nfs/dbraw/zinc/97/24/00/342972400.db2.gz DRWKBZREIMLHDX-YUMQZZPRSA-N 0 1 187.283 1.702 50 0 ADAAMN CCCCC(O)=CC(=O)OCC 2512481 342973184 /nfs/dbraw/zinc/97/31/84/342973184.db2.gz UKRVECBFDMVBPU-UHFFFAOYSA-N 0 1 172.224 1.699 50 0 in-vitro ADAAMN C[C@H]1[C@@H](C)C(=O)CCN1C1CC1 2510511 342973268 /nfs/dbraw/zinc/97/32/68/342973268.db2.gz SECVTNICLPFQPY-SFYZADRCSA-N 0 1 167.252 1.448 50 0 ADAAMN Cc1ccc([C@@H]2COCCN2)cc1 2513108 342973309 /nfs/dbraw/zinc/97/33/09/342973309.db2.gz GVJDPIFKBRDIKX-NSHDSACASA-N 0 1 177.247 1.656 50 0 in-vitro ADAAMN CN1CCC(=O)[C@H]2CCCC[C@@H]21 2513609 342973902 /nfs/dbraw/zinc/97/39/02/342973902.db2.gz RITANGGXLSWSNG-IUCAKERBSA-N 0 1 167.252 1.450 50 0 ADAAMN CCc1ccc2[nH]nnc2c1 2534162 342974952 /nfs/dbraw/zinc/97/49/52/342974952.db2.gz ZWTWLIOPZJFEOO-UHFFFAOYSA-N 0 1 147.181 1.520 50 0 in-vitro ADAAMN CCc1ccc2nn[nH]c2c1 2534162 342974953 /nfs/dbraw/zinc/97/49/53/342974953.db2.gz ZWTWLIOPZJFEOO-UHFFFAOYSA-N 0 1 147.181 1.520 50 0 in-vitro ADAAMN CCn1cc(Cl)c(CN)n1 2534195 342975145 /nfs/dbraw/zinc/97/51/45/342975145.db2.gz MEZJZDGZPVYJTM-UHFFFAOYSA-N 0 1 159.620 1.015 50 0 ADAAMN Cc1cc(C(F)(F)F)nc(NN)n1 2554071 342976235 /nfs/dbraw/zinc/97/62/35/342976235.db2.gz JDRUGMLGGKVKNC-UHFFFAOYSA-N 0 1 192.144 1.089 50 0 in-vitro ADAAMN CC[C@H](N)C(=O)OC(C)(C)C 2560917 342976935 /nfs/dbraw/zinc/97/69/35/342976935.db2.gz UZHNWSLHLJLEAZ-LURJTMIESA-N 0 1 159.229 1.065 50 0 ADAAMN CCCC[C@@](N)(CC)C(=O)OCC 2582491 342978867 /nfs/dbraw/zinc/97/88/67/342978867.db2.gz PUFPKUWTAGCFPT-JTQLQIEISA-N 0 1 187.283 1.847 50 0 in-vitro ADAAMN Cc1cc(C)c(NC(=O)CN)c(C)c1 2656606 342979460 /nfs/dbraw/zinc/97/94/60/342979460.db2.gz XAULTICIAIZPKJ-UHFFFAOYSA-N 0 1 192.262 1.509 50 0 in-vitro ADAAMN Cc1cccc(C)c1NC(=O)CN 2635368 342979624 /nfs/dbraw/zinc/97/96/24/342979624.db2.gz IXYVBZOSGGJWCW-UHFFFAOYSA-N 0 1 178.235 1.201 50 0 world ADAAMN Cc1cccc(NC(=O)CN)c1C 2643732 342979654 /nfs/dbraw/zinc/97/96/54/342979654.db2.gz QBIGOPCNHBHYRE-UHFFFAOYSA-N 0 1 178.235 1.201 50 0 in-vitro ADAAMN CCc1ccccc1NC(=O)CN 2647731 342979688 /nfs/dbraw/zinc/97/96/88/342979688.db2.gz FBXMXPCFQIEBBC-UHFFFAOYSA-N 0 1 178.235 1.146 50 0 ADAAMN CCCCC1N=NC(=S)O1 2691339 342979721 /nfs/dbraw/zinc/97/97/21/342979721.db2.gz HPDKGOQMXJNIDB-UHFFFAOYSA-N 0 1 158.226 1.701 50 0 ADAAMN CC(C)NC(=O)C(F)(F)F 3123304 342980812 /nfs/dbraw/zinc/98/08/12/342980812.db2.gz PZIGCYLZIFYNLY-UHFFFAOYSA-N 0 1 155.119 1.073 50 0 ADAAMN Cc1c(Cl)cccc1NC(=O)CN 3399182 342982254 /nfs/dbraw/zinc/98/22/54/342982254.db2.gz FPQHYOUXKZRHSA-UHFFFAOYSA-N 0 1 198.653 1.546 50 0 in-vitro ADAAMN CN(C)Cc1ccc(C=O)cc1 3650409 342983294 /nfs/dbraw/zinc/98/32/94/342983294.db2.gz HQDFSQZWAINMKA-UHFFFAOYSA-N 0 1 163.220 1.561 50 0 in-vitro ADAAMN CC(C)c1csc(CN)n1 3710558 342984078 /nfs/dbraw/zinc/98/40/78/342984078.db2.gz VSGIPJCMOMQAOQ-UHFFFAOYSA-N 0 1 156.254 1.725 50 0 in-vitro ADAAMN Cc1cc(=O)n(CC(C)C)[nH]1 3888183 342986043 /nfs/dbraw/zinc/98/60/43/342986043.db2.gz SPYCGKAMZPRMPT-UHFFFAOYSA-N 0 1 154.213 1.251 50 0 in-vitro ADAAMN CCn1c(CN)nc2ccccc21 3888422 342986165 /nfs/dbraw/zinc/98/61/65/342986165.db2.gz JODSAKGGJDQULV-UHFFFAOYSA-N 0 1 175.235 1.515 50 0 in-vitro ADAAMN Cc1[nH]n(-c2ccccc2)c(=O)c1N 4072641 342987122 /nfs/dbraw/zinc/98/71/22/342987122.db2.gz DDRYYGYEWVMUES-UHFFFAOYSA-N 0 1 189.218 1.056 50 0 ADAAMN CN1[C@H]2CCC[C@@H]1CC(=O)C2 4098911 342987460 /nfs/dbraw/zinc/98/74/60/342987460.db2.gz RHWSKVCZXBAWLZ-OCAPTIKFSA-N 0 1 153.225 1.202 50 0 endogenous,in-man ADAAMN C[C@H]1C(=O)CCN(C2CC2)[C@@H]1C 4127230 342987646 /nfs/dbraw/zinc/98/76/46/342987646.db2.gz SECVTNICLPFQPY-HTQZYQBOSA-N 0 1 167.252 1.448 50 0 ADAAMN Cc1ccc(C)c(NC(=O)CN)c1 4201714 342987857 /nfs/dbraw/zinc/98/78/57/342987857.db2.gz PXUJYKIEHWDGHM-UHFFFAOYSA-N 0 1 178.235 1.201 50 0 ADAAMN Cc1ccc(NC(=O)CN)cc1Cl 4201704 342987974 /nfs/dbraw/zinc/98/79/74/342987974.db2.gz LVRKOYLNTZIEFG-UHFFFAOYSA-N 0 1 198.653 1.546 50 0 ADAAMN Cc1ccc(Cl)cc1NC(=O)CN 4201705 342988018 /nfs/dbraw/zinc/98/80/18/342988018.db2.gz OKGPKROCGDGCMR-UHFFFAOYSA-N 0 1 198.653 1.546 50 0 ADAAMN Cc1ccc(NC(=O)CN)c(C)c1 4201709 342988090 /nfs/dbraw/zinc/98/80/90/342988090.db2.gz YGCPJMYYCZRQDL-UHFFFAOYSA-N 0 1 178.235 1.201 50 0 ADAAMN Cc1ccc(NC(=O)CN)cc1C 4201707 342988165 /nfs/dbraw/zinc/98/81/65/342988165.db2.gz LKSCZNWJQXCZGK-UHFFFAOYSA-N 0 1 178.235 1.201 50 0 ADAAMN CCc1ccc(NC(=O)CN)cc1 4201702 342988263 /nfs/dbraw/zinc/98/82/63/342988263.db2.gz HIOFJEANMHBSRH-UHFFFAOYSA-N 0 1 178.235 1.146 50 0 ADAAMN CCCCn1[nH]c(C)cc1=O 4204334 342988534 /nfs/dbraw/zinc/98/85/34/342988534.db2.gz URLKJZYEIINRBY-UHFFFAOYSA-N 0 1 154.213 1.395 50 0 in-vitro ADAAMN Cc1n[nH]c(C(F)(F)F)c1N 4244014 342989361 /nfs/dbraw/zinc/98/93/61/342989361.db2.gz FWESVKQTXZFZAH-UHFFFAOYSA-N 0 1 165.118 1.319 50 0 in-vitro ADAAMN CCCCn1ccnc1CN 4244052 342989394 /nfs/dbraw/zinc/98/93/94/342989394.db2.gz LXKDNTVSXMDYTF-UHFFFAOYSA-N 0 1 153.229 1.142 50 0 ADAAMN Cc1[nH]cnc1Br 4352753 342990869 /nfs/dbraw/zinc/99/08/69/342990869.db2.gz APWKDMLCPWYWKA-UHFFFAOYSA-N 0 1 161.002 1.481 50 0 in-vitro ADAAMN CC(C)Cc1cc(CN)on1 4384417 342991348 /nfs/dbraw/zinc/99/13/48/342991348.db2.gz XQEQBJYRBWRLCS-UHFFFAOYSA-N 0 1 154.213 1.332 50 0 ADAAMN CC[C@H]1CCCC[N@H+]1CC(=O)[O-] 4512972 342992214 /nfs/dbraw/zinc/99/22/14/342992214.db2.gz RYTJAZFEWYEBMF-QMMMGPOBSA-N 0 1 171.240 1.336 50 0 in-vitro ADAAMN C[C@H]1CCC[N@@H+](CCC(=O)[O-])C1 4502683 342992218 /nfs/dbraw/zinc/99/22/18/342992218.db2.gz QXNRINREEMVRHV-QMMMGPOBSA-N 0 1 171.240 1.193 50 0 in-vitro ADAAMN CC[C@@H]1CCCC[N@H+]1CC(=O)[O-] 4512970 342992463 /nfs/dbraw/zinc/99/24/63/342992463.db2.gz RYTJAZFEWYEBMF-MRVPVSSYSA-N 0 1 171.240 1.336 50 0 in-vitro ADAAMN CC[C@H](C)[C@@H](N)C(=O)OC(C)(C)C 4556530 342992776 /nfs/dbraw/zinc/99/27/76/342992776.db2.gz DRWKBZREIMLHDX-JGVFFNPUSA-N 0 1 187.283 1.702 50 0 ADAAMN CCCC(O)=CC(C)=O 4552332 342992855 /nfs/dbraw/zinc/99/28/55/342992855.db2.gz ILPNRWUGFSPGAA-UHFFFAOYSA-N 0 1 128.171 1.335 50 0 biogenic,in-vitro ADAAMN Cc1ccc2nc(CO)[nH]c2c1 4579798 342993186 /nfs/dbraw/zinc/99/31/86/342993186.db2.gz GUVUEQHXSSOYNR-UHFFFAOYSA-N 0 1 162.192 1.364 50 0 in-vitro ADAAMN Cc1cc(-n2nc(C)c(C)c2C)n[nH]1 4629561 342993646 /nfs/dbraw/zinc/99/36/46/342993646.db2.gz QZPQMNYNKHACCM-UHFFFAOYSA-N 0 1 190.250 1.829 50 0 ADAAMN CN(C)Cc1cccnc1 4716433 342994727 /nfs/dbraw/zinc/99/47/27/342994727.db2.gz SLZCOYDOFRTTHF-UHFFFAOYSA-N 0 1 136.198 1.143 50 0 in-vivo ADAAMN CNCC(=O)c1ccccc1 4763126 342995115 /nfs/dbraw/zinc/99/51/15/342995115.db2.gz VVFCJVLORNFVHI-UHFFFAOYSA-N 0 1 149.193 1.089 50 0 in-vitro ADAAMN CC(C)c1cc(CN)on1 4992730 342997830 /nfs/dbraw/zinc/99/78/30/342997830.db2.gz MKXNIPKWBZUUAJ-UHFFFAOYSA-N 0 1 140.186 1.257 50 0 in-vitro ADAAMN CCCCOc1ncnc2nc[nH]c12 5009412 342997969 /nfs/dbraw/zinc/99/79/69/342997969.db2.gz QDZUNLMIDBUULS-UHFFFAOYSA-N 0 1 192.222 1.532 50 0 ADAAMN C[S@](=O)c1ccccc1O 5211948 342999810 /nfs/dbraw/zinc/99/98/10/342999810.db2.gz VMTHIQRJDDCEQD-SNVBAGLBSA-N 0 1 156.206 1.130 50 0 in-vitro ADAAMN CCc1ccc(C)nc1N 5197379 342999846 /nfs/dbraw/zinc/99/98/46/342999846.db2.gz OQNDNGDJFBXUID-UHFFFAOYSA-N 0 1 136.198 1.535 50 0 in-vitro ADAAMN CCc1ccnc(N)c1 5197422 342999875 /nfs/dbraw/zinc/99/98/75/342999875.db2.gz SJWHILBZPGQBJE-UHFFFAOYSA-N 0 1 122.171 1.226 50 0 in-vitro ADAAMN CCc1cccc(N)n1 5197414 342999909 /nfs/dbraw/zinc/99/99/09/342999909.db2.gz JXKAUUVMXZIJNZ-UHFFFAOYSA-N 0 1 122.171 1.226 50 0 in-vitro ADAAMN Cc1ncc([C@H](O)C(F)(F)F)[nH]1 5285760 343000585 /nfs/dbraw/zinc/00/05/85/343000585.db2.gz OCWKXTRYORMEFV-YFKPBYRVSA-N 0 1 180.129 1.314 50 0 ADAAMN Cc1cc2n[nH]nc2cc1C 5425028 343002693 /nfs/dbraw/zinc/00/26/93/343002693.db2.gz MVPKIPGHRNIOPT-UHFFFAOYSA-N 0 1 147.181 1.575 50 0 in-vitro ADAAMN CC[C@H](C)OC(=O)C=C(C)O 5925004 343009877 /nfs/dbraw/zinc/00/98/77/343009877.db2.gz QSTNBMLCULGCQE-ZETCQYMHSA-N 0 1 158.197 1.307 50 0 in-vitro ADAAMN Cc1ccc(C2=NN(C)C(=O)C2)cc1 5682742 343006657 /nfs/dbraw/zinc/00/66/57/343006657.db2.gz ZWBRYKKWRCXNTF-UHFFFAOYSA-N 0 1 188.230 1.561 50 0 ADAAMN Cc1cc(O)c2c(=O)cc(O)cc-2o1 5765136 343008025 /nfs/dbraw/zinc/00/80/25/343008025.db2.gz NCUJRUDLFCGVOE-UHFFFAOYSA-N 0 1 192.170 1.513 50 0 endogenous,in-vitro ADAAMN Cc1ccc2nc[nH]c2c1 5988533 343010914 /nfs/dbraw/zinc/01/09/14/343010914.db2.gz RWXZXCZBMQPOBF-UHFFFAOYSA-N 0 1 132.166 1.871 50 0 in-vivo ADAAMN CC(C)OC=N 6049738 343011960 /nfs/dbraw/zinc/01/19/60/343011960.db2.gz WTUJMUAZXUEIEM-UHFFFAOYSA-N 0 1 87.122 1.018 50 0 ADAAMN Cc1nc2c(Cl)nccc2[nH]1 6472724 343014812 /nfs/dbraw/zinc/01/48/12/343014812.db2.gz UPGNHJHVMWBHIY-UHFFFAOYSA-N 0 1 167.599 1.920 50 0 ADAAMN Cc1ncn2ccccc12 6664401 343015828 /nfs/dbraw/zinc/01/58/28/343015828.db2.gz FSEDFOMIQFYQCU-UHFFFAOYSA-N 0 1 132.166 1.643 50 0 ADAAMN CSc1nc(-c2ccncc2)n[nH]1 6703861 343015916 /nfs/dbraw/zinc/01/59/16/343015916.db2.gz XSWFUYNRLMZIRB-UHFFFAOYSA-N 0 1 192.247 1.589 50 0 ADAAMN Cc1[nH]nc2c1C(=O)CCC2 6663580 343016041 /nfs/dbraw/zinc/01/60/41/343016041.db2.gz VROXGINCMQLXRS-UHFFFAOYSA-N 0 1 150.181 1.237 50 0 in-vitro ADAAMN Cc1cncc(Br)c1N 8698207 343019419 /nfs/dbraw/zinc/01/94/19/343019419.db2.gz GUAFGBUKLIFASX-UHFFFAOYSA-N 0 1 187.040 1.735 50 0 in-vitro ADAAMN Cc1cncc(Cl)c1N 8698208 343019535 /nfs/dbraw/zinc/01/95/35/343019535.db2.gz GLKVMXXYMNTCJX-UHFFFAOYSA-N 0 1 142.589 1.626 50 0 in-vitro ADAAMN Cc1cc(N)c(Br)cn1 8698210 343019648 /nfs/dbraw/zinc/01/96/48/343019648.db2.gz JZWNYHXYPFJLFX-UHFFFAOYSA-N 0 1 187.040 1.735 50 0 in-vitro ADAAMN CC(C)[N@H+]1CCC[C@H](C(=O)[O-])C1 8699128 343019817 /nfs/dbraw/zinc/01/98/17/343019817.db2.gz RIUIWLLLKIAQDG-QMMMGPOBSA-N 0 1 171.240 1.191 50 0 in-vitro ADAAMN CC(C)[N@H+]1CCC[C@@H](C(=O)[O-])C1 8699129 343019926 /nfs/dbraw/zinc/01/99/26/343019926.db2.gz RIUIWLLLKIAQDG-MRVPVSSYSA-N 0 1 171.240 1.191 50 0 in-vitro ADAAMN CCCC[N@H+]1CCCC[C@@H]1C(=O)[O-] 8699114 343019963 /nfs/dbraw/zinc/01/99/63/343019963.db2.gz YUKQVPZDQNCWOA-SECBINFHSA-N 0 1 185.267 1.726 50 0 in-vitro ADAAMN CCCC[N@H+]1CCCC[C@H]1C(=O)[O-] 8699115 343020123 /nfs/dbraw/zinc/02/01/23/343020123.db2.gz YUKQVPZDQNCWOA-VIFPVBQESA-N 0 1 185.267 1.726 50 0 in-vitro ADAAMN Cc1[nH][nH]c2cccc(=O)c1-2 8730194 343020810 /nfs/dbraw/zinc/02/08/10/343020810.db2.gz IORFQVZJHMWVSO-UHFFFAOYSA-N 0 1 148.165 1.577 50 0 ADAAMN Cc1cc(=S)n2nc(C)[nH]c2n1 8745747 343021327 /nfs/dbraw/zinc/02/13/27/343021327.db2.gz OUSKOJVVHXUPTP-UHFFFAOYSA-N 0 1 180.236 1.030 50 0 ADAAMN C[C@H](O)c1nc2ccc(N)cc2[nH]1 10338352 343022002 /nfs/dbraw/zinc/02/20/02/343022002.db2.gz LHBIQQWXXNJTFU-YFKPBYRVSA-N 0 1 177.207 1.198 50 0 in-vitro ADAAMN Cc1nnc(-c2ccccn2)[nH]1 10272339 343022181 /nfs/dbraw/zinc/02/21/81/343022181.db2.gz BJDVHKDTPXZGEZ-UHFFFAOYSA-N 0 1 160.180 1.175 50 0 in-vitro ADAAMN Cc1n[nH]c(-c2ccccn2)n1 10272339 343022183 /nfs/dbraw/zinc/02/21/83/343022183.db2.gz BJDVHKDTPXZGEZ-UHFFFAOYSA-N 0 1 160.180 1.175 50 0 in-vitro ADAAMN CC[C@H](N)c1nccs1 11631718 343023490 /nfs/dbraw/zinc/02/34/90/343023490.db2.gz YKGZPHYTHVAUGN-YFKPBYRVSA-N 0 1 142.227 1.553 50 0 in-vitro ADAAMN CCc1csc(CN)n1 11631692 343023422 /nfs/dbraw/zinc/02/34/22/343023422.db2.gz SQRZCRXLKZMSIU-UHFFFAOYSA-N 0 1 142.227 1.164 50 0 ADAAMN C[C@H]1CCc2nc(CN)sc2C1 11631696 343023434 /nfs/dbraw/zinc/02/34/34/343023434.db2.gz BQHQALLUQDVGFA-LURJTMIESA-N 0 1 182.292 1.727 50 0 ADAAMN Cc1nc(CN)sc1C 11631691 343023480 /nfs/dbraw/zinc/02/34/80/343023480.db2.gz XWWBHCPDGYDNTH-UHFFFAOYSA-N 0 1 142.227 1.219 50 0 in-vitro ADAAMN C[C@H](N)c1nccs1 11631702 343023600 /nfs/dbraw/zinc/02/36/00/343023600.db2.gz DUOLTCNKKZZNIC-BYPYZUCNSA-N 0 1 128.200 1.163 50 0 in-vitro ADAAMN CN1Cc2ccc(N)cc2C1 11731031 343023972 /nfs/dbraw/zinc/02/39/72/343023972.db2.gz QAJAXOPOSLBUDC-UHFFFAOYSA-N 0 1 148.209 1.214 50 0 in-vitro ADAAMN Cc1cccc2nc([C@@H](C)O)[nH]c12 11735016 343024039 /nfs/dbraw/zinc/02/40/39/343024039.db2.gz GTSGFORZWHBFHR-SSDOTTSWSA-N 0 1 176.219 1.925 50 0 in-vitro ADAAMN Cc1cccc2nc([C@H](C)O)[nH]c12 11735017 343024410 /nfs/dbraw/zinc/02/44/10/343024410.db2.gz GTSGFORZWHBFHR-ZETCQYMHSA-N 0 1 176.219 1.925 50 0 in-vitro ADAAMN C[C@H]1C[C@@H](C)C[N@@H+](CC(=O)[O-])C1 11798103 343024462 /nfs/dbraw/zinc/02/44/62/343024462.db2.gz WCQUMQKXPXSKSM-OCAPTIKFSA-N 0 1 171.240 1.049 50 0 ADAAMN C[N@@H+](CCC(=O)[O-])Cc1ccccc1 11798624 343024505 /nfs/dbraw/zinc/02/45/05/343024505.db2.gz PYZWKFUBWBLIAN-UHFFFAOYSA-N 0 1 193.246 1.593 50 0 in-vitro ADAAMN C[C@]1(c2ccccc2)COCCN1 11803845 343024972 /nfs/dbraw/zinc/02/49/72/343024972.db2.gz GDEYAVDCDVVKJC-LLVKDONJSA-N 0 1 177.247 1.522 50 0 in-vitro ADAAMN C[C@@]1(c2ccccc2)COCCN1 11803843 343025034 /nfs/dbraw/zinc/02/50/34/343025034.db2.gz GDEYAVDCDVVKJC-NSHDSACASA-N 0 1 177.247 1.522 50 0 in-vitro ADAAMN Cc1ccc([C@H]2COCCN2)cc1 11803305 343025152 /nfs/dbraw/zinc/02/51/52/343025152.db2.gz GVJDPIFKBRDIKX-LLVKDONJSA-N 0 1 177.247 1.656 50 0 in-vitro ADAAMN C[C@H]1CCCC[N@@H+]1[C@@H](C)C(=O)[O-] 11864321 343025647 /nfs/dbraw/zinc/02/56/47/343025647.db2.gz XTWLLIPDGZRPDD-YUMQZZPRSA-N 0 1 171.240 1.334 50 0 in-vitro ADAAMN C[C@H](C(=O)[O-])[N@@H+](C)C1CCCCC1 11864719 343025690 /nfs/dbraw/zinc/02/56/90/343025690.db2.gz WTDHSXGBDZBWAW-MRVPVSSYSA-N 0 1 185.267 1.724 50 0 ADAAMN C[N@@H+](CCC(=O)[O-])C1CCCCC1 11862972 343025743 /nfs/dbraw/zinc/02/57/43/343025743.db2.gz KDWYJFLCPZFYFB-UHFFFAOYSA-N 0 1 185.267 1.726 50 0 in-vitro ADAAMN CCc1cnc([C@H](C)N)s1 11886316 343025893 /nfs/dbraw/zinc/02/58/93/343025893.db2.gz APKAMZXMSWTCKM-YFKPBYRVSA-N 0 1 156.254 1.725 50 0 in-vitro ADAAMN CCc1cnc([C@@H](C)N)s1 11886314 343026040 /nfs/dbraw/zinc/02/60/40/343026040.db2.gz APKAMZXMSWTCKM-RXMQYKEDSA-N 0 1 156.254 1.725 50 0 in-vitro ADAAMN Cc1cnc([C@@H](C)N)s1 11886716 343026202 /nfs/dbraw/zinc/02/62/02/343026202.db2.gz NMRXZMUYJYMSDA-RXMQYKEDSA-N 0 1 142.227 1.471 50 0 in-vitro ADAAMN Cc1cnc([C@H](C)N)s1 11886720 343026256 /nfs/dbraw/zinc/02/62/56/343026256.db2.gz NMRXZMUYJYMSDA-YFKPBYRVSA-N 0 1 142.227 1.471 50 0 in-vitro ADAAMN C[N@@H+](CC(=O)[O-])C1CCCCC1 11953350 343026943 /nfs/dbraw/zinc/02/69/43/343026943.db2.gz GLFNIJSJZLSPEH-UHFFFAOYSA-N 0 1 171.240 1.336 50 0 ADAAMN Cc1cc(Cl)ccc1NC(=O)CN 11956871 343027061 /nfs/dbraw/zinc/02/70/61/343027061.db2.gz JVTFSNBVLOPNLK-UHFFFAOYSA-N 0 1 198.653 1.546 50 0 ADAAMN CC[C@@H]1CCCC[N@H+]1CCC(=O)[O-] 11946828 343027116 /nfs/dbraw/zinc/02/71/16/343027116.db2.gz OCIPTNURWBXMGQ-SECBINFHSA-N 0 1 185.267 1.726 50 0 in-vitro ADAAMN C[C@H]1CCC[N@H+]([C@@H](C)C(=O)[O-])C1 11953966 343027147 /nfs/dbraw/zinc/02/71/47/343027147.db2.gz OCZRLJCNPUUQIX-YUMQZZPRSA-N 0 1 171.240 1.191 50 0 in-vitro ADAAMN CC[C@H]1CCCC[N@H+]1[C@@H](C)C(=O)[O-] 11955870 343027183 /nfs/dbraw/zinc/02/71/83/343027183.db2.gz XMCZWDMTMFJNEP-IUCAKERBSA-N 0 1 185.267 1.724 50 0 ADAAMN CC(C)c1ccc(NC(=O)CN)cc1 11956842 343027205 /nfs/dbraw/zinc/02/72/05/343027205.db2.gz YHXWYLMIJASNQE-UHFFFAOYSA-N 0 1 192.262 1.707 50 0 ADAAMN C[C@H]1C[C@@H](C)C[N@@H+]([C@@H](C)C(=O)[O-])C1 11956527 343027226 /nfs/dbraw/zinc/02/72/26/343027226.db2.gz YNLZNXGLZDYWPC-YIZRAAEISA-N 0 1 185.267 1.437 50 0 ADAAMN C[C@H]1C[C@@H](C)C[N@@H+](CCC(=O)[O-])C1 11948601 343027245 /nfs/dbraw/zinc/02/72/45/343027245.db2.gz RQIXPCWJVZXUSA-DTORHVGOSA-N 0 1 185.267 1.439 50 0 ADAAMN CC[C@H]1CCCC[N@H+]1CCC(=O)[O-] 11946835 343027262 /nfs/dbraw/zinc/02/72/62/343027262.db2.gz OCIPTNURWBXMGQ-VIFPVBQESA-N 0 1 185.267 1.726 50 0 in-vitro ADAAMN CC[C@@H]1CCCC[N@H+]1[C@@H](C)C(=O)[O-] 11955863 343027325 /nfs/dbraw/zinc/02/73/25/343027325.db2.gz XMCZWDMTMFJNEP-DTWKUNHWSA-N 0 1 185.267 1.724 50 0 ADAAMN Cc1cc(C)cc(NC(=O)CN)c1 11956836 343027406 /nfs/dbraw/zinc/02/74/06/343027406.db2.gz GZOUCRUGLBGHMJ-UHFFFAOYSA-N 0 1 178.235 1.201 50 0 ADAAMN C[C@H]1CCC[C@@H](C)[N@H+]1CCC(=O)[O-] 11958168 343027766 /nfs/dbraw/zinc/02/77/66/343027766.db2.gz KLFBXOOZFAFSOP-DTORHVGOSA-N 0 1 185.267 1.724 50 0 ADAAMN Cc1cc(=O)n(Cc2ccccc2)[nH]1 12341803 343028636 /nfs/dbraw/zinc/02/86/36/343028636.db2.gz MEDQPHZEAUFCTK-UHFFFAOYSA-N 0 1 188.230 1.795 50 0 in-vitro ADAAMN Cc1ccoc1CN 12370519 343029134 /nfs/dbraw/zinc/02/91/34/343029134.db2.gz CTGIVQJZUKJDNH-UHFFFAOYSA-N 0 1 111.144 1.047 50 0 ADAAMN Cc1[nH]nc2[nH]c(=O)cc(C(F)F)c12 12398515 343030387 /nfs/dbraw/zinc/03/03/87/343030387.db2.gz SGQLQUJVSPTQNZ-UHFFFAOYSA-N 0 1 199.160 1.497 50 0 ADAAMN Cc1cc(C)c2[nH]c(N)nc2n1 12446271 343031348 /nfs/dbraw/zinc/03/13/48/343031348.db2.gz ARWZSXPEMUKYIQ-UHFFFAOYSA-N 0 1 162.196 1.157 50 0 ADAAMN CC1=NCc2ccccc2N1 12480705 343031378 /nfs/dbraw/zinc/03/13/78/343031378.db2.gz OMXVPPKIGHREJO-UHFFFAOYSA-N 0 1 146.193 1.840 50 0 in-vitro ADAAMN C[C@H](N)c1nnc2n1CCCCC2 12505211 343031397 /nfs/dbraw/zinc/03/13/97/343031397.db2.gz WQCTXDFTGIHMRX-ZETCQYMHSA-N 0 1 180.255 1.024 50 0 ADAAMN Cc1nc(C2(N)CCCC2)no1 12505437 343031498 /nfs/dbraw/zinc/03/14/98/343031498.db2.gz WBWODELEHXFUBD-UHFFFAOYSA-N 0 1 167.212 1.106 50 0 in-vitro ADAAMN CN(C)C(=O)c1[nH]nc2ccccc12 12535471 343031870 /nfs/dbraw/zinc/03/18/70/343031870.db2.gz MFKAAQVRMYIPBX-UHFFFAOYSA-N 0 1 189.218 1.265 50 0 ADAAMN CCCCc1ncc(CO)[nH]1 12956117 343032456 /nfs/dbraw/zinc/03/24/56/343032456.db2.gz UZKBZGAMRJRWLR-UHFFFAOYSA-N 0 1 154.213 1.245 50 0 in-vitro ADAAMN Cc1nc(C)n(C)c1C 13209593 343033717 /nfs/dbraw/zinc/03/37/17/343033717.db2.gz WLUJHMKCLOIRSK-UHFFFAOYSA-N 0 1 124.187 1.345 50 0 in-vitro ADAAMN C[N@@H+](CC(=O)[O-])Cc1ccc(F)cc1 13495663 343035058 /nfs/dbraw/zinc/03/50/58/343035058.db2.gz SVIUKAFPEDJVQR-UHFFFAOYSA-N 0 1 197.209 1.342 50 0 in-vitro ADAAMN CCc1[nH+]ccn1[C@H](C)C(=O)[O-] 14000382 343038168 /nfs/dbraw/zinc/03/81/68/343038168.db2.gz UVRKFWGOJHEIIQ-ZCFIWIBFSA-N 0 1 168.196 1.091 50 0 in-vitro ADAAMN Cc1cccc2nc(CO)[nH]c12 14000384 343038393 /nfs/dbraw/zinc/03/83/93/343038393.db2.gz YEBKEULJXVMWID-UHFFFAOYSA-N 0 1 162.192 1.364 50 0 in-vitro ADAAMN CCc1[nH+]ccn1[C@@H](C)C(=O)[O-] 14000380 343038412 /nfs/dbraw/zinc/03/84/12/343038412.db2.gz UVRKFWGOJHEIIQ-LURJTMIESA-N 0 1 168.196 1.091 50 0 in-vitro ADAAMN Cc1ccc2cn[nH]c2c1 14983527 343040506 /nfs/dbraw/zinc/04/05/06/343040506.db2.gz HMMPHXCOTBASBC-UHFFFAOYSA-N 0 1 132.166 1.871 50 0 in-vitro ADAAMN Cc1cccc2[nH]nc(C=O)c12 14983516 343040695 /nfs/dbraw/zinc/04/06/95/343040695.db2.gz XNSFCZVZLYMYEJ-UHFFFAOYSA-N 0 1 160.176 1.684 50 0 in-vitro ADAAMN Cc1cnc(N)cc1C 14985912 343040984 /nfs/dbraw/zinc/04/09/84/343040984.db2.gz VYQFIVPHBLAONR-UHFFFAOYSA-N 0 1 122.171 1.281 50 0 in-vitro ADAAMN C[C@H](N)c1nncn1C1CCCC1 15080805 343041543 /nfs/dbraw/zinc/04/15/43/343041543.db2.gz VUTRVRLUSOBYCX-ZETCQYMHSA-N 0 1 180.255 1.413 50 0 ADAAMN Cc1ccc2nc(CCO)[nH]c2c1 15635511 343042197 /nfs/dbraw/zinc/04/21/97/343042197.db2.gz JCTXVOXHNXUCGG-UHFFFAOYSA-N 0 1 176.219 1.406 50 0 in-vitro ADAAMN CCc1nc2cc(N)ccc2[nH]1 15974389 343043130 /nfs/dbraw/zinc/04/31/30/343043130.db2.gz RJAJOQCGFBMAKT-UHFFFAOYSA-N 0 1 161.208 1.708 50 0 in-vitro ADAAMN Cc1cc2cn[nH]c2cc1N 16678111 343044010 /nfs/dbraw/zinc/04/40/10/343044010.db2.gz WFMLWPRGJHUSEX-UHFFFAOYSA-N 0 1 147.181 1.454 50 0 in-vitro ADAAMN C[C@H]1CC(=O)c2cn[nH]c2C1 16650294 343044200 /nfs/dbraw/zinc/04/42/00/343044200.db2.gz UJLZHAZPWCUTDP-RXMQYKEDSA-N 0 1 150.181 1.175 50 0 ADAAMN Cc1[nH]nc2cc(N)ccc12 16677961 343044218 /nfs/dbraw/zinc/04/42/18/343044218.db2.gz HWSCSUHNTVVKSR-UHFFFAOYSA-N 0 1 147.181 1.454 50 0 in-vitro ADAAMN CC1(C)[C@H]2CC[C@]1(C)C(=O)CC2=O 16916993 343044601 /nfs/dbraw/zinc/04/46/01/343044601.db2.gz ZTIUZVPQAUZNLG-WRWORJQWSA-N 0 1 180.247 1.971 50 0 ADAAMN CC1(C)CC(=O)c2cn[nH]c2C1 16957715 343045243 /nfs/dbraw/zinc/04/52/43/343045243.db2.gz LNOAXGPGVISHPB-UHFFFAOYSA-N 0 1 164.208 1.565 50 0 in-vitro ADAAMN CCCC(=N)OCC 17014696 343045447 /nfs/dbraw/zinc/04/54/47/343045447.db2.gz JEZVIUQRUWOXRY-UHFFFAOYSA-N 0 1 115.176 1.800 50 0 ADAAMN Cc1c([O-])[nH]c2ccccc2c1=O 17022012 343045499 /nfs/dbraw/zinc/04/54/99/343045499.db2.gz UQAOPJGHDFCPDK-UHFFFAOYSA-N 0 1 175.187 1.542 50 0 ADAAMN Cc1c(O)c2ccccc2[nH]c1=O 17022012 343045500 /nfs/dbraw/zinc/04/55/00/343045500.db2.gz UQAOPJGHDFCPDK-UHFFFAOYSA-N 0 1 175.187 1.542 50 0 ADAAMN C[N@@H+](CC(=O)[O-])CC(C)(C)C 17409078 343046860 /nfs/dbraw/zinc/04/68/60/343046860.db2.gz YMUHXYNTHUXEOB-UHFFFAOYSA-N 0 1 159.229 1.049 50 0 ADAAMN Cc1cc2c(=O)[nH]c(=S)[nH]c2s1 18101268 343047748 /nfs/dbraw/zinc/04/77/48/343047748.db2.gz JBBMDBAUKIIVJP-UHFFFAOYSA-N 0 1 198.272 1.956 50 0 in-vitro ADAAMN Cc1csc2c(=O)nc[nH]c12 18204419 343048263 /nfs/dbraw/zinc/04/82/63/343048263.db2.gz KJTYNZWEAIRZHT-UHFFFAOYSA-N 0 1 166.205 1.293 50 0 in-vitro ADAAMN Cc1nc(C2CC2)[nH]c(=O)c1Cl 18213384 343048498 /nfs/dbraw/zinc/04/84/98/343048498.db2.gz VYMBUMVBJGWSSR-UHFFFAOYSA-N 0 1 184.626 1.609 50 0 in-vitro ADAAMN C[N@@H+](CC(=O)[O-])Cc1ccccc1F 19087841 343049238 /nfs/dbraw/zinc/04/92/38/343049238.db2.gz VBJVNEZNOCBBPI-UHFFFAOYSA-N 0 1 197.209 1.342 50 0 in-vitro ADAAMN Cc1nc(CN)nc2c1CCCC2 19088229 343049465 /nfs/dbraw/zinc/04/94/65/343049465.db2.gz MDBOUHXUPNVKKN-UHFFFAOYSA-N 0 1 177.251 1.123 50 0 ADAAMN C[N@H+]1CCC[C@@H](CCC(=O)[O-])C1 19090695 343050196 /nfs/dbraw/zinc/05/01/96/343050196.db2.gz FVKWNSIHIYFCMH-QMMMGPOBSA-N 0 1 171.240 1.193 50 0 in-vitro ADAAMN C[N@H+]1CCC[C@H](CCC(=O)[O-])C1 19090698 343050243 /nfs/dbraw/zinc/05/02/43/343050243.db2.gz FVKWNSIHIYFCMH-MRVPVSSYSA-N 0 1 171.240 1.193 50 0 in-vitro ADAAMN Cc1cc(C(F)(F)F)nc(CN)n1 19090573 343050278 /nfs/dbraw/zinc/05/02/78/343050278.db2.gz XUTNJYLLZGPDTJ-UHFFFAOYSA-N 0 1 191.156 1.263 50 0 in-vitro ADAAMN CC(C)[N@@H+](C)C[C@H](C)C(=O)[O-] 19092094 343050653 /nfs/dbraw/zinc/05/06/53/343050653.db2.gz XKDVXLIOJSJJIJ-ZETCQYMHSA-N 0 1 159.229 1.047 50 0 ADAAMN CC(C)[N@@H+](C)C[C@@H](C)C(=O)[O-] 19092091 343050902 /nfs/dbraw/zinc/05/09/02/343050902.db2.gz XKDVXLIOJSJJIJ-SSDOTTSWSA-N 0 1 159.229 1.047 50 0 ADAAMN Cc1ccc(C[N@@H+](C)CC(=O)[O-])cc1 19093370 343051110 /nfs/dbraw/zinc/05/11/10/343051110.db2.gz HFUDWFJICPXCJB-UHFFFAOYSA-N 0 1 193.246 1.511 50 0 in-vitro ADAAMN Cc1ccc(NC(=O)CN)c(F)c1 19093221 343051124 /nfs/dbraw/zinc/05/11/24/343051124.db2.gz QWBRCHHQVZQHMI-UHFFFAOYSA-N 0 1 182.198 1.031 50 0 in-vitro ADAAMN CC(C)c1nnsc1CN 19093169 343051145 /nfs/dbraw/zinc/05/11/45/343051145.db2.gz IDQSJMPKMIGWHP-UHFFFAOYSA-N 0 1 157.242 1.120 50 0 in-vitro ADAAMN Cc1ccc(F)cc1NC(=O)CN 19093231 343051161 /nfs/dbraw/zinc/05/11/61/343051161.db2.gz BGDTTYPNQBSNCU-UHFFFAOYSA-N 0 1 182.198 1.031 50 0 in-vitro ADAAMN CN(C)Cc1ccc(Cl)nc1 19282673 343052964 /nfs/dbraw/zinc/05/29/64/343052964.db2.gz HVWFBPPAYRVHFD-UHFFFAOYSA-N 0 1 170.643 1.797 50 0 in-vitro ADAAMN Cc1[nH+]ccn1CCCC(=O)[O-] 19398055 343053904 /nfs/dbraw/zinc/05/39/04/343053904.db2.gz ILAKRGWTYGOVOH-UHFFFAOYSA-N 0 1 168.196 1.056 50 0 in-vitro ADAAMN CC(C)c1[nH+]ccn1CC(=O)[O-] 19454441 343055610 /nfs/dbraw/zinc/05/56/10/343055610.db2.gz GDYODZVJBGCMLU-UHFFFAOYSA-N 0 1 168.196 1.091 50 0 ADAAMN Cc1ccc(NCCC(=O)[O-])[nH+]c1 19472123 343055773 /nfs/dbraw/zinc/05/57/73/343055773.db2.gz QKCYNVOCHOEPFM-UHFFFAOYSA-N 0 1 180.207 1.277 50 0 in-vitro ADAAMN CCCN[C@@H]1C(=O)Nc2ccccc21 19481335 343056300 /nfs/dbraw/zinc/05/63/00/343056300.db2.gz IYBZFUAHHZTKDG-JTQLQIEISA-N 0 1 190.246 1.679 50 0 ADAAMN CC(C)NC(=O)[C@H](N)c1ccccc1 19516821 343057219 /nfs/dbraw/zinc/05/72/19/343057219.db2.gz AOCWCZLEZLZYQF-SNVBAGLBSA-N 0 1 192.262 1.211 50 0 ADAAMN Cc1ccc(NC(=O)CN)cc1F 19514718 343057230 /nfs/dbraw/zinc/05/72/30/343057230.db2.gz HOCGKJDXVIZQGH-UHFFFAOYSA-N 0 1 182.198 1.031 50 0 ADAAMN CCc1cccc(NC(=O)CN)c1 19519269 343057393 /nfs/dbraw/zinc/05/73/93/343057393.db2.gz FXOLTVDHQDJELC-UHFFFAOYSA-N 0 1 178.235 1.146 50 0 in-vitro ADAAMN CN1CCN(Cc2cccs2)CC1 19536282 343057506 /nfs/dbraw/zinc/05/75/06/343057506.db2.gz GNSXUKLYOCSYSS-UHFFFAOYSA-N 0 1 196.319 1.496 50 0 ADAAMN Cc1ccnc([C@H]2CCCCN2)n1 19686172 343058063 /nfs/dbraw/zinc/05/80/63/343058063.db2.gz DQLPLKGLLCNYNY-SECBINFHSA-N 0 1 177.251 1.600 50 0 ADAAMN Cc1ccnc([C@@H]2CCCCN2)n1 19686170 343058130 /nfs/dbraw/zinc/05/81/30/343058130.db2.gz DQLPLKGLLCNYNY-VIFPVBQESA-N 0 1 177.251 1.600 50 0 ADAAMN Cc1cccc([C@@H]2CNCCO2)n1 19686876 343058621 /nfs/dbraw/zinc/05/86/21/343058621.db2.gz GACANOMBWRJYBK-JTQLQIEISA-N 0 1 178.235 1.051 50 0 ADAAMN Cc1ccc(-c2cc(N)[nH]n2)o1 19688931 343058683 /nfs/dbraw/zinc/05/86/83/343058683.db2.gz VEJPPIRPKRTWBC-UHFFFAOYSA-N 0 1 163.180 1.560 50 0 in-vitro ADAAMN CCc1[nH+]ccn1C[C@@H](C)C(=O)[O-] 19735661 343059419 /nfs/dbraw/zinc/05/94/19/343059419.db2.gz VSOYDRTXHAMVGH-SSDOTTSWSA-N 0 1 182.223 1.166 50 0 ADAAMN CC(C)c1[nH+]ccn1CCC(=O)[O-] 19735287 343059495 /nfs/dbraw/zinc/05/94/95/343059495.db2.gz CCERZQAOAPQXRS-UHFFFAOYSA-N 0 1 182.223 1.481 50 0 in-vitro ADAAMN Cc1ccc2nc(C=O)[nH]c2c1 19735698 343059579 /nfs/dbraw/zinc/05/95/79/343059579.db2.gz MLUADZVRNSJOLM-UHFFFAOYSA-N 0 1 160.176 1.684 50 0 in-vitro ADAAMN CCc1[nH+]ccn1C[C@H](C)C(=O)[O-] 19735662 343059589 /nfs/dbraw/zinc/05/95/89/343059589.db2.gz VSOYDRTXHAMVGH-ZETCQYMHSA-N 0 1 182.223 1.166 50 0 ADAAMN CC(C)Nc1cc(C(=O)[O-])cc[nH+]1 19844580 343062010 /nfs/dbraw/zinc/06/20/10/343062010.db2.gz RDXOHTUCDYEDPE-UHFFFAOYSA-N 0 1 180.207 1.600 50 0 ADAAMN CC[C@H](C)Nc1cc(C(=O)[O-])cc[nH+]1 19844597 343062095 /nfs/dbraw/zinc/06/20/95/343062095.db2.gz UJINVBFLHIOPES-ZETCQYMHSA-N 0 1 194.234 1.990 50 0 ADAAMN Cc1cn2cc(N)ccc2n1 19953352 343064983 /nfs/dbraw/zinc/06/49/83/343064983.db2.gz VCSZXPZQTJFSBD-UHFFFAOYSA-N 0 1 147.181 1.225 50 0 in-vitro ADAAMN CC(C)c1[nH+]ccn1CCCC(=O)[O-] 20030370 343066411 /nfs/dbraw/zinc/06/64/11/343066411.db2.gz ZMNSKGCZXPDORS-UHFFFAOYSA-N 0 1 196.250 1.871 50 0 ADAAMN CN(C)Cc1cc(N)ccc1Cl 20192468 343068442 /nfs/dbraw/zinc/06/84/42/343068442.db2.gz CMEATEQCIZPULA-UHFFFAOYSA-N 0 1 184.670 1.984 50 0 in-vitro ADAAMN CCc1nc(CNC)cs1 20216479 343069502 /nfs/dbraw/zinc/06/95/02/343069502.db2.gz ZIICHDMODQMHCV-UHFFFAOYSA-N 0 1 156.254 1.425 50 0 in-vitro ADAAMN CC1(C)NC(=S)C(C)(C)N1 20230756 343070094 /nfs/dbraw/zinc/07/00/94/343070094.db2.gz BOXUTHGPSCJJCG-UHFFFAOYSA-N 0 1 158.270 1.021 50 0 in-vitro ADAAMN Cc1cc(N)c(Cl)cn1 20272696 343070697 /nfs/dbraw/zinc/07/06/97/343070697.db2.gz DTAKYMBVGQAQGE-UHFFFAOYSA-N 0 1 142.589 1.626 50 0 in-vitro ADAAMN CCC[N@H+]1CCC[C@H](C(=O)[O-])C1 20282400 343070729 /nfs/dbraw/zinc/07/07/29/343070729.db2.gz AWJSRBHWYWYXIT-QMMMGPOBSA-N 0 1 171.240 1.193 50 0 in-vitro ADAAMN CCC[N@H+]1CCC[C@@H](C(=O)[O-])C1 20282396 343070879 /nfs/dbraw/zinc/07/08/79/343070879.db2.gz AWJSRBHWYWYXIT-MRVPVSSYSA-N 0 1 171.240 1.193 50 0 in-vitro ADAAMN Cc1nc(C2(N)CCCCCC2)no1 20282640 343070890 /nfs/dbraw/zinc/07/08/90/343070890.db2.gz TZYKKCMWYXEFPZ-UHFFFAOYSA-N 0 1 195.266 1.886 50 0 in-vitro ADAAMN Cc1ccc(NC(=O)CN)c(Cl)c1 20302444 343071057 /nfs/dbraw/zinc/07/10/57/343071057.db2.gz VRRJHKKJIKUOGS-UHFFFAOYSA-N 0 1 198.653 1.546 50 0 in-vitro ADAAMN Cc1nc2ccccn2c1N 20357620 343071939 /nfs/dbraw/zinc/07/19/39/343071939.db2.gz KTIGGQXUSNNTRK-UHFFFAOYSA-N 0 1 147.181 1.225 50 0 in-vitro ADAAMN Cc1nc(-c2ccccc2)c(N)n1C 20380843 343072392 /nfs/dbraw/zinc/07/23/92/343072392.db2.gz PVFLXEHLJLHKNZ-UHFFFAOYSA-N 0 1 187.246 1.978 50 0 ADAAMN CCC(=O)C=C(O)C1CC1 20429380 343073251 /nfs/dbraw/zinc/07/32/51/343073251.db2.gz OWEWZFCREOKWIV-UHFFFAOYSA-N 0 1 140.182 1.335 50 0 in-vitro ADAAMN CCCC[NH2+]C[P@](C)(=O)[O-] 20583134 343074304 /nfs/dbraw/zinc/07/43/04/343074304.db2.gz NHRSKVDIFGVHTB-UHFFFAOYSA-N 0 1 165.173 1.234 50 0 ADAAMN Cc1csc2[nH]c(=S)[nH]c(=O)c12 21950330 343075964 /nfs/dbraw/zinc/07/59/64/343075964.db2.gz PLLYBNGAWZCMMN-UHFFFAOYSA-N 0 1 198.272 1.956 50 0 in-vitro ADAAMN CCC[N@H+]1CCCC[C@H]1C(=O)[O-] 21952188 343075989 /nfs/dbraw/zinc/07/59/89/343075989.db2.gz LHQWZZQCEJHGMZ-QMMMGPOBSA-N 0 1 171.240 1.336 50 0 in-vitro ADAAMN CC(C)Cc1cc(CN)no1 21953332 343076313 /nfs/dbraw/zinc/07/63/13/343076313.db2.gz HGYSMQSHSYGZGG-UHFFFAOYSA-N 0 1 154.213 1.332 50 0 in-vitro ADAAMN Cc1ccc2[nH]c(CN)nc2c1C 21953304 343076590 /nfs/dbraw/zinc/07/65/90/343076590.db2.gz GVVHWCQLKPLUNZ-UHFFFAOYSA-N 0 1 175.235 1.638 50 0 ADAAMN Cc1cnc(Cl)c(O)c1 21981922 343076854 /nfs/dbraw/zinc/07/68/54/343076854.db2.gz XEDIIPSWUBXIAY-UHFFFAOYSA-N 0 1 143.573 1.749 50 0 in-vitro ADAAMN CCCCC[N@@H+](C)CCC(=O)[O-] 21999914 343077752 /nfs/dbraw/zinc/07/77/52/343077752.db2.gz YWSCUVIPKSJBRU-UHFFFAOYSA-N 0 1 173.256 1.583 50 0 in-vitro ADAAMN CN(C)Cc1cnc2ccccn12 22016702 343077828 /nfs/dbraw/zinc/07/78/28/343077828.db2.gz GAYVRFSEJYRVCM-UHFFFAOYSA-N 0 1 175.235 1.396 50 0 in-vitro ADAAMN Cc1nc(Br)c(C)[nH]1 22126098 343079346 /nfs/dbraw/zinc/07/93/46/343079346.db2.gz VGFNRJCHIWPIPH-UHFFFAOYSA-N 0 1 175.029 1.789 50 0 in-vitro ADAAMN C[C@H]1C[C@@H]1c1ccc(CN)o1 22221778 343081381 /nfs/dbraw/zinc/08/13/81/343081381.db2.gz HHJHAYJSCJKLHL-XPUUQOCRSA-N 0 1 151.209 1.862 50 0 in-vitro ADAAMN C[C@H]1C[C@H]1c1ccc(CN)o1 22221782 343081394 /nfs/dbraw/zinc/08/13/94/343081394.db2.gz HHJHAYJSCJKLHL-POYBYMJQSA-N 0 1 151.209 1.862 50 0 in-vitro ADAAMN Cc1ccnc2c1CCCN2 24619645 343086026 /nfs/dbraw/zinc/08/60/26/343086026.db2.gz BENBACKRAYKPOZ-UHFFFAOYSA-N 0 1 148.209 1.748 50 0 ADAAMN Cc1cc(C)c(C(=O)[O-])c(C)[nH+]1 24717888 343086349 /nfs/dbraw/zinc/08/63/49/343086349.db2.gz YUGIEZXMHZFOFD-UHFFFAOYSA-N 0 1 165.192 1.705 50 0 ADAAMN Cc1nc(Cl)c(Cl)c(=O)[nH]1 25492735 343086768 /nfs/dbraw/zinc/08/67/68/343086768.db2.gz KUQPBCZFPWRAHB-UHFFFAOYSA-N 0 1 179.006 1.797 50 0 in-vitro ADAAMN Cc1n[nH]c2c1NCCC2 26051191 343087356 /nfs/dbraw/zinc/08/73/56/343087356.db2.gz ZGHWHGRLNYSEQD-UHFFFAOYSA-N 0 1 137.186 1.076 50 0 ADAAMN Cc1cnc(N)c(C)c1 26146228 343087458 /nfs/dbraw/zinc/08/74/58/343087458.db2.gz NLDDLJBGRZJASZ-UHFFFAOYSA-N 0 1 122.171 1.281 50 0 in-vitro ADAAMN Cc1ccn2c(N)c(C)nc2c1 26420606 343088033 /nfs/dbraw/zinc/08/80/33/343088033.db2.gz SVXONZREKJLJLA-UHFFFAOYSA-N 0 1 161.208 1.533 50 0 ADAAMN CCCC[P@](=O)([O-])CCC[NH3+] 26982268 343090910 /nfs/dbraw/zinc/09/09/10/343090910.db2.gz ONNMDRQRSGKZCN-UHFFFAOYSA-N 0 1 179.200 1.406 50 0 investigational ADAAMN Cc1cc(=O)n(C2CCCCC2)[nH]1 28887147 343092398 /nfs/dbraw/zinc/09/23/98/343092398.db2.gz CLCIJTSYLYHCAX-UHFFFAOYSA-N 0 1 180.251 1.927 50 0 in-vitro ADAAMN Cc1ncc(C(F)(F)F)[nH]1 31176470 343092883 /nfs/dbraw/zinc/09/28/83/343092883.db2.gz UTUSYSDVLOWRJA-UHFFFAOYSA-N 0 1 150.103 1.737 50 0 in-vitro ADAAMN Cc1n[nH]c2ccc(N)cc12 30952670 343093008 /nfs/dbraw/zinc/09/30/08/343093008.db2.gz HQMYDRGGBUKAKP-UHFFFAOYSA-N 0 1 147.181 1.454 50 0 in-vitro ADAAMN CC[C@H](N)C(=O)c1ccccc1 32006203 343095647 /nfs/dbraw/zinc/09/56/47/343095647.db2.gz SHBYDSJVZCGXOZ-VIFPVBQESA-N 0 1 163.220 1.607 50 0 ADAAMN CC[C@@H](N)C(=O)c1ccccc1 32006200 343095687 /nfs/dbraw/zinc/09/56/87/343095687.db2.gz SHBYDSJVZCGXOZ-SECBINFHSA-N 0 1 163.220 1.607 50 0 ADAAMN CC(C)[C@@H](N)C(=O)c1ccccc1 32007021 343096089 /nfs/dbraw/zinc/09/60/89/343096089.db2.gz DGSKMKVBPWZYGE-SNVBAGLBSA-N 0 1 177.247 1.853 50 0 ADAAMN CC(C)[C@H](N)C(=O)c1ccccc1 32007022 343096188 /nfs/dbraw/zinc/09/61/88/343096188.db2.gz DGSKMKVBPWZYGE-JTQLQIEISA-N 0 1 177.247 1.853 50 0 ADAAMN C[N@@H+](CC(=O)[O-])Cc1cccs1 32007820 343096435 /nfs/dbraw/zinc/09/64/35/343096435.db2.gz BQOJPCBCSNWGBT-UHFFFAOYSA-N 0 1 185.248 1.265 50 0 ADAAMN CCc1nc(C)c(Cl)c(=O)[nH]1 32210732 343101021 /nfs/dbraw/zinc/10/10/21/343101021.db2.gz MCLLGBAFMGWCML-UHFFFAOYSA-N 0 1 172.615 1.294 50 0 ADAAMN CN(C)C(=O)c1cccc2c[nH]nc12 32779928 343103528 /nfs/dbraw/zinc/10/35/28/343103528.db2.gz ZKEBKJMGRSVREE-UHFFFAOYSA-N 0 1 189.218 1.265 50 0 ADAAMN CCc1[nH+]ccn1[C@@H](C)CC(=O)[O-] 32917827 343103970 /nfs/dbraw/zinc/10/39/70/343103970.db2.gz AQIAIZXWTVWAMO-ZETCQYMHSA-N 0 1 182.223 1.481 50 0 ADAAMN Cc1nc2ccc(O)cc2[nH]1 32915072 343103986 /nfs/dbraw/zinc/10/39/86/343103986.db2.gz TXOLHBXPXDTNOY-UHFFFAOYSA-N 0 1 148.165 1.577 50 0 in-vitro ADAAMN CCCCn1c[nH+]cc1C(=O)[O-] 34302344 343116097 /nfs/dbraw/zinc/11/60/97/343116097.db2.gz BKCCAQWLCVNHLW-UHFFFAOYSA-N 0 1 168.196 1.381 50 0 ADAAMN Cc1coc(CN)c1 34344951 343116878 /nfs/dbraw/zinc/11/68/78/343116878.db2.gz HMHSVQXZBMKUMA-UHFFFAOYSA-N 0 1 111.144 1.047 50 0 ADAAMN CCc1ccc(CN)o1 34406437 343118205 /nfs/dbraw/zinc/11/82/05/343118205.db2.gz MZJGGJLSLFTDQS-UHFFFAOYSA-N 0 1 125.171 1.301 50 0 ADAAMN CN(C)[C@@H]1CCCCO1 34612565 343123430 /nfs/dbraw/zinc/12/34/30/343123430.db2.gz JMVPFKZRJBWAEK-ZETCQYMHSA-N 0 1 129.203 1.075 50 0 ADAAMN Cc1ccc2n[nH]nc2c1C 34627967 343124195 /nfs/dbraw/zinc/12/41/95/343124195.db2.gz HXICLUNGKDYXRL-UHFFFAOYSA-N 0 1 147.181 1.575 50 0 ADAAMN Cc1ccc2nn[nH]c2c1C 34627967 343124197 /nfs/dbraw/zinc/12/41/97/343124197.db2.gz HXICLUNGKDYXRL-UHFFFAOYSA-N 0 1 147.181 1.575 50 0 ADAAMN CC(C)NC(=O)[C@@H](N)c1ccccc1 34754815 343124733 /nfs/dbraw/zinc/12/47/33/343124733.db2.gz AOCWCZLEZLZYQF-JTQLQIEISA-N 0 1 192.262 1.211 50 0 ADAAMN Cc1cc(S)ccc1N 35278656 343131264 /nfs/dbraw/zinc/13/12/64/343131264.db2.gz CRRYCJCMAGAZIH-UHFFFAOYSA-N 0 1 139.223 1.866 50 0 ADAAMN CC(C)[N@H+]1CCCC[C@H]1C(=O)[O-] 35297542 343131723 /nfs/dbraw/zinc/13/17/23/343131723.db2.gz QFLCTAXQTJMMJD-QMMMGPOBSA-N 0 1 171.240 1.334 50 0 in-vitro ADAAMN CC(C)[N@H+]1CCCC[C@@H]1C(=O)[O-] 35297539 343131751 /nfs/dbraw/zinc/13/17/51/343131751.db2.gz QFLCTAXQTJMMJD-MRVPVSSYSA-N 0 1 171.240 1.334 50 0 in-vitro ADAAMN CCCCCC[N@@H+](C)CC(=O)[O-] 35304368 343131781 /nfs/dbraw/zinc/13/17/81/343131781.db2.gz LTMXJQDZLBBTHS-UHFFFAOYSA-N 0 1 173.256 1.583 50 0 in-vitro ADAAMN CC(C)c1[nH+]ccn1C[C@@H](C)C(=O)[O-] 35756905 343138411 /nfs/dbraw/zinc/13/84/11/343138411.db2.gz CMSXRUUCDQIERW-MRVPVSSYSA-N 0 1 196.250 1.727 50 0 ADAAMN C[C@H]1CCCC[N@@H+]1[C@@H](C)CC(=O)[O-] 35751240 343138426 /nfs/dbraw/zinc/13/84/26/343138426.db2.gz LICCVDJZFCJLHJ-IUCAKERBSA-N 0 1 185.267 1.724 50 0 ADAAMN C[C@H]1CCCC[N@@H+]1C[C@@H](C)C(=O)[O-] 35759282 343138436 /nfs/dbraw/zinc/13/84/36/343138436.db2.gz XYBWCTWNHKLUSM-BDAKNGLRSA-N 0 1 185.267 1.582 50 0 ADAAMN C[C@H]1CCC[N@H+]([C@@H](C)CC(=O)[O-])C1 35751424 343138439 /nfs/dbraw/zinc/13/84/39/343138439.db2.gz MLOBZWDEVQJGKJ-IUCAKERBSA-N 0 1 185.267 1.582 50 0 ADAAMN C[C@H](C[N@H+]1CCCC[C@H]1C)C(=O)[O-] 35759280 343138483 /nfs/dbraw/zinc/13/84/83/343138483.db2.gz XYBWCTWNHKLUSM-RKDXNWHRSA-N 0 1 185.267 1.582 50 0 ADAAMN CC(C)c1[nH+]ccn1C[C@H](C)C(=O)[O-] 35756906 343138515 /nfs/dbraw/zinc/13/85/15/343138515.db2.gz CMSXRUUCDQIERW-QMMMGPOBSA-N 0 1 196.250 1.727 50 0 ADAAMN C[C@H]1CCC[N@H+](C[C@@H](C)C(=O)[O-])C1 35759301 343138574 /nfs/dbraw/zinc/13/85/74/343138574.db2.gz JGMDXBMPZJSQPU-DTWKUNHWSA-N 0 1 185.267 1.439 50 0 ADAAMN Cc1nn(-c2ccncc2)cc1C=O 35779417 343139118 /nfs/dbraw/zinc/13/91/18/343139118.db2.gz QISJZBVXZPMBOJ-UHFFFAOYSA-N 0 1 187.202 1.388 50 0 in-vitro ADAAMN Cc1ccc2c(n1)NCCC2 36047163 343140190 /nfs/dbraw/zinc/14/01/90/343140190.db2.gz HBWCJMBLUCNJIS-UHFFFAOYSA-N 0 1 148.209 1.748 50 0 in-vitro ADAAMN CC[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 36170010 343141193 /nfs/dbraw/zinc/14/11/93/343141193.db2.gz MXHJLIPWRZOKKY-MRVPVSSYSA-N 0 1 171.240 1.193 50 0 ADAAMN CC[C@H]1CCC[N@@H+](CC(=O)[O-])C1 36170011 343141196 /nfs/dbraw/zinc/14/11/96/343141196.db2.gz MXHJLIPWRZOKKY-QMMMGPOBSA-N 0 1 171.240 1.193 50 0 ADAAMN Cc1nc2ccc(Cl)cn2c1N 36222237 343141684 /nfs/dbraw/zinc/14/16/84/343141684.db2.gz ZWGYKLUSZLCOOK-UHFFFAOYSA-N 0 1 181.626 1.878 50 0 in-vitro ADAAMN Cc1cccc2ncc(N)n12 36221961 343141782 /nfs/dbraw/zinc/14/17/82/343141782.db2.gz ZQOVIOAGEVTUMH-UHFFFAOYSA-N 0 1 147.181 1.225 50 0 in-vitro ADAAMN Cc1cnc(NC2CC2)c(N)c1 36226405 343142293 /nfs/dbraw/zinc/14/22/93/343142293.db2.gz LGLBKJHMLBEEMU-UHFFFAOYSA-N 0 1 163.224 1.547 50 0 ADAAMN Cc1ccc(N)c(N(C)C)n1 36250713 343142665 /nfs/dbraw/zinc/14/26/65/343142665.db2.gz TZMWSWHAIQULJZ-UHFFFAOYSA-N 0 1 151.213 1.038 50 0 in-vitro ADAAMN Cc1cc2[nH]cnc2c(N)c1C 36245276 343142752 /nfs/dbraw/zinc/14/27/52/343142752.db2.gz LJDXEBIUFPHIKD-UHFFFAOYSA-N 0 1 161.208 1.762 50 0 in-vitro ADAAMN Cc1cc(N2CCCC2)ncc1N 36250842 343142774 /nfs/dbraw/zinc/14/27/74/343142774.db2.gz JQAZDDWKDBPEKZ-UHFFFAOYSA-N 0 1 177.251 1.572 50 0 ADAAMN Cc1ccnc(NC(C)C)c1N 36244832 343142819 /nfs/dbraw/zinc/14/28/19/343142819.db2.gz XNIASXMGYVDMPG-UHFFFAOYSA-N 0 1 165.240 1.793 50 0 ADAAMN CN1CCC(=O)[C@@H]2CCC[C@@H]21 36437707 343145493 /nfs/dbraw/zinc/14/54/93/343145493.db2.gz YGEYYJFGMWCUNV-SFYZADRCSA-N 0 1 153.225 1.060 50 0 in-vitro ADAAMN Cc1c(C(F)(F)F)n[nH]c1C=O 36644421 343146741 /nfs/dbraw/zinc/14/67/41/343146741.db2.gz XCMQUYJMNQEMMK-UHFFFAOYSA-N 0 1 178.113 1.549 50 0 ADAAMN CCc1nc(C2(N)CCCC2)no1 36762608 343149324 /nfs/dbraw/zinc/14/93/24/343149324.db2.gz IHIDOZUVHPHRDK-UHFFFAOYSA-N 0 1 181.239 1.360 50 0 in-vitro ADAAMN C[C@H](N)c1noc(C(F)(F)F)n1 36765065 343149616 /nfs/dbraw/zinc/14/96/16/343149616.db2.gz APIHQVPWSRBKOH-REOHCLBHSA-N 0 1 181.117 1.108 50 0 ADAAMN CC(C)c1nc(C2(N)CCCC2)no1 36763657 343149703 /nfs/dbraw/zinc/14/97/03/343149703.db2.gz NTPFBFYOCKHFML-UHFFFAOYSA-N 0 1 195.266 1.921 50 0 in-vitro ADAAMN Cc1ccc(-c2c[nH]c(CN)n2)cc1 36870974 343150848 /nfs/dbraw/zinc/15/08/48/343150848.db2.gz RRTFBILUUADTJV-UHFFFAOYSA-N 0 1 187.246 1.844 50 0 in-vitro ADAAMN CCn1c(N)nc2cc(F)ccc21 36899195 343153266 /nfs/dbraw/zinc/15/32/66/343153266.db2.gz JIKIZTCIQZLPJR-UHFFFAOYSA-N 0 1 179.198 1.778 50 0 ADAAMN CCC1CCC(N)(C(=O)OC)CC1 36946898 343155865 /nfs/dbraw/zinc/15/58/65/343155865.db2.gz DQNFTVRKJDPGOJ-UHFFFAOYSA-N 0 1 185.267 1.457 50 0 biogenic ADAAMN Cc1n[nH]c(CC(C)C)n1 36960817 343156355 /nfs/dbraw/zinc/15/63/55/343156355.db2.gz QSQDMRWFMZYDDC-UHFFFAOYSA-N 0 1 139.202 1.312 50 0 ADAAMN Cc1nnc(-c2ccccc2F)[nH]1 36960815 343156523 /nfs/dbraw/zinc/15/65/23/343156523.db2.gz MEUCZOIYDBZYFS-UHFFFAOYSA-N 0 1 177.182 1.919 50 0 in-vitro ADAAMN Cc1ccc([C@H]2CNCCO2)o1 36965090 343156876 /nfs/dbraw/zinc/15/68/76/343156876.db2.gz BHWYSQNTGGMCED-SECBINFHSA-N 0 1 167.208 1.249 50 0 in-vitro ADAAMN Cc1ccc([C@@H]2CNCCO2)o1 36965089 343156981 /nfs/dbraw/zinc/15/69/81/343156981.db2.gz BHWYSQNTGGMCED-VIFPVBQESA-N 0 1 167.208 1.249 50 0 in-vitro ADAAMN Cc1cc(N)ccc1S 37181214 343162471 /nfs/dbraw/zinc/16/24/71/343162471.db2.gz RESJHCCPSZNMBZ-UHFFFAOYSA-N 0 1 139.223 1.866 50 0 ADAAMN CC[C@@H](N)C(=O)OCc1ccccc1 37245988 343164257 /nfs/dbraw/zinc/16/42/57/343164257.db2.gz CDENZIFHXOBSOW-SNVBAGLBSA-N 0 1 193.246 1.467 50 0 ADAAMN CN(C)Cc1nc2ccc(N)cc2[nH]1 37272771 343165532 /nfs/dbraw/zinc/16/55/32/343165532.db2.gz MPBIOJIYQNKPFH-UHFFFAOYSA-N 0 1 190.250 1.207 50 0 ADAAMN Cc1[nH]ncc1CNc1ccn(C)n1 37471930 343170052 /nfs/dbraw/zinc/17/00/52/343170052.db2.gz CMVXYGAEPZMOKZ-UHFFFAOYSA-N 0 1 191.238 1.064 50 0 ADAAMN Cc1cnn(-c2ccncc2)c1 37676759 343173800 /nfs/dbraw/zinc/17/38/00/343173800.db2.gz HLTXSPXIYDZZRI-UHFFFAOYSA-N 0 1 159.192 1.576 50 0 in-vitro ADAAMN CC[C@@H](N)C(=O)OC(C)(C)C 37729932 343176805 /nfs/dbraw/zinc/17/68/05/343176805.db2.gz UZHNWSLHLJLEAZ-ZCFIWIBFSA-N 0 1 159.229 1.065 50 0 in-vitro ADAAMN C[NH+](C)c1ccc(N)c(C(=O)[O-])c1 37930678 343181923 /nfs/dbraw/zinc/18/19/23/343181923.db2.gz RLGUSSRKLREISB-UHFFFAOYSA-N 0 1 180.207 1.033 50 0 in-vitro ADAAMN CCCCC(=O)NCc1cn[nH]c1C 37990294 343183010 /nfs/dbraw/zinc/18/30/10/343183010.db2.gz PDHINWANMYJAKC-UHFFFAOYSA-N 0 1 195.266 1.525 50 0 ADAAMN Cc1[nH]nc2ccc(O)cc12 38339243 343187240 /nfs/dbraw/zinc/18/72/40/343187240.db2.gz KFJXASDLOGNCHS-UHFFFAOYSA-N 0 1 148.165 1.577 50 0 ADAAMN Cc1cccc2cncn12 38540346 343189406 /nfs/dbraw/zinc/18/94/06/343189406.db2.gz AMTVPXODMPYFPU-UHFFFAOYSA-N 0 1 132.166 1.643 50 0 in-vitro ADAAMN Cc1n[nH]nc1-c1ccccc1 38892789 343192001 /nfs/dbraw/zinc/19/20/01/343192001.db2.gz BOGNPBISACKTBA-UHFFFAOYSA-N 0 1 159.192 1.780 50 0 ADAAMN CCc1cc(C)n[nH]1 38891098 343192062 /nfs/dbraw/zinc/19/20/62/343192062.db2.gz ZXYASTYREUECCW-UHFFFAOYSA-N 0 1 110.160 1.281 50 0 ADAAMN COc1ccc2cc(=O)[nH]c(O)c2c1 38959894 343192607 /nfs/dbraw/zinc/19/26/07/343192607.db2.gz SQYFLUNVORIAHS-UHFFFAOYSA-N 0 1 191.186 1.242 50 0 ADAAMN Cc1cc(=O)[nH]c(Cl)n1 39053049 343194324 /nfs/dbraw/zinc/19/43/24/343194324.db2.gz QNTWCOWNUXBTBR-UHFFFAOYSA-N 0 1 144.561 1.144 50 0 ADAAMN CC(C)n1c[nH+]cc1C(=O)[O-] 39057750 343194772 /nfs/dbraw/zinc/19/47/72/343194772.db2.gz YNVHXICSOWGFDO-UHFFFAOYSA-N 0 1 154.169 1.162 50 0 ADAAMN CC[C@H](N)C(=O)OC1CCCCC1 39090167 343198224 /nfs/dbraw/zinc/19/82/24/343198224.db2.gz RLCWNMXJPIYPAF-VIFPVBQESA-N 0 1 185.267 1.600 50 0 in-vitro ADAAMN Cc1nccc(N)c1F 39116676 343201865 /nfs/dbraw/zinc/20/18/65/343201865.db2.gz AMEVGKIMLLNYRW-UHFFFAOYSA-N 0 1 126.134 1.111 50 0 ADAAMN Cc1ncsc1CN(C)C 39134810 343203764 /nfs/dbraw/zinc/20/37/64/343203764.db2.gz LATXFKMLKZRTGN-UHFFFAOYSA-N 0 1 156.254 1.513 50 0 ADAAMN Cc1nc2cc(NN)ccc2[nH]1 39194636 343205727 /nfs/dbraw/zinc/20/57/27/343205727.db2.gz OXFAGQWGMRPYOA-UHFFFAOYSA-N 0 1 162.196 1.157 50 0 ADAAMN C[C@H]1CN(Cc2ccccc2)CCO1 39203212 343205739 /nfs/dbraw/zinc/20/57/39/343205739.db2.gz IZIHKVIKLYFELH-NSHDSACASA-N 0 1 191.274 1.907 50 0 ADAAMN Cc1ccnc2c1CCN2 39220533 343206624 /nfs/dbraw/zinc/20/66/24/343206624.db2.gz JAYGFQIWHJRWIA-UHFFFAOYSA-N 0 1 134.182 1.358 50 0 ADAAMN CCOC(=O)c1cc2ncsc2[nH]1 39251776 343208389 /nfs/dbraw/zinc/20/83/89/343208389.db2.gz JXHTWAWHXYONKY-UHFFFAOYSA-N 0 1 196.231 1.801 50 0 ADAAMN Cc1c(Cl)nnc(NN)c1C 39258887 343208702 /nfs/dbraw/zinc/20/87/02/343208702.db2.gz BTWQGBKWNXRDFA-UHFFFAOYSA-N 0 1 172.619 1.032 50 0 in-vitro ADAAMN CC(C)N1CC(=O)C=N1 39372747 343211413 /nfs/dbraw/zinc/21/14/13/343211413.db2.gz GTVJTOUCOLLRGC-UHFFFAOYSA-N 0 1 126.159 1.170 50 0 in-vitro ADAAMN CC(C)n1cc(O)cn1 39372747 343211415 /nfs/dbraw/zinc/21/14/15/343211415.db2.gz GTVJTOUCOLLRGC-UHFFFAOYSA-N 0 1 126.159 1.170 50 0 in-vitro ADAAMN Cc1nc2c([nH]1)CCCC2 39434711 343212582 /nfs/dbraw/zinc/21/25/82/343212582.db2.gz XMLUAPAWXDNVTM-UHFFFAOYSA-N 0 1 136.198 1.597 50 0 ADAAMN C[C@H]1C[C@@H](N2CCC[C@@H](C)C2)C(=O)O1 40023627 343215034 /nfs/dbraw/zinc/21/50/34/343215034.db2.gz QJXFTROFYOAUJY-KXUCPTDWSA-N 0 1 197.278 1.422 50 0 ADAAMN CC(C)c1n[nH]c(-c2ccccn2)n1 40175767 343215619 /nfs/dbraw/zinc/21/56/19/343215619.db2.gz OOZQHARGHPPUDI-UHFFFAOYSA-N 0 1 188.234 1.990 50 0 in-vitro ADAAMN CC(C)c1nc(-c2ccccn2)n[nH]1 40175767 343215620 /nfs/dbraw/zinc/21/56/20/343215620.db2.gz OOZQHARGHPPUDI-UHFFFAOYSA-N 0 1 188.234 1.990 50 0 in-vitro ADAAMN CCc1nnc(-c2ccccc2O)[nH]1 40488325 343219248 /nfs/dbraw/zinc/21/92/48/343219248.db2.gz UZYZGLJFJBRURD-UHFFFAOYSA-N 0 1 189.218 1.740 50 0 ADAAMN Cc1noc(C2(N)CCCCC2)n1 41032799 343225601 /nfs/dbraw/zinc/22/56/01/343225601.db2.gz KOMVPJFOFMVZEI-UHFFFAOYSA-N 0 1 181.239 1.496 50 0 ADAAMN CCc1noc(C2(N)CCCCC2)n1 41032798 343225649 /nfs/dbraw/zinc/22/56/49/343225649.db2.gz RYTAQHPPLIJNOJ-UHFFFAOYSA-N 0 1 195.266 1.750 50 0 ADAAMN Cc1cc(CNC2CC2)on1 41042188 343226118 /nfs/dbraw/zinc/22/61/18/343226118.db2.gz RQVVEVPTKUEVCY-UHFFFAOYSA-N 0 1 152.197 1.235 50 0 ADAAMN CC(C)c1nnc([C@@H]2CCCCN2)[nH]1 41058553 343228973 /nfs/dbraw/zinc/22/89/73/343228973.db2.gz OGSATULQVGXQLF-QMMMGPOBSA-N 0 1 194.282 1.743 50 0 ADAAMN CC(C)c1nnc([C@H]2CCCCN2)[nH]1 41058554 343229266 /nfs/dbraw/zinc/22/92/66/343229266.db2.gz OGSATULQVGXQLF-MRVPVSSYSA-N 0 1 194.282 1.743 50 0 ADAAMN C[C@H](N)c1nc2c(s1)COCC2 41059206 343229916 /nfs/dbraw/zinc/22/99/16/343229916.db2.gz YKJNMGKMGBNRJM-YFKPBYRVSA-N 0 1 184.264 1.236 50 0 ADAAMN CNCC(=O)c1ccc(OC)cc1 41200735 343231489 /nfs/dbraw/zinc/23/14/89/343231489.db2.gz FLKXXDJABJNVBV-UHFFFAOYSA-N 0 1 179.219 1.097 50 0 ADAAMN C[N@@H+](C1CCCC1)C(C)(C)C(=O)[O-] 41857745 343236060 /nfs/dbraw/zinc/23/60/60/343236060.db2.gz RRBKVDIZACUMFE-UHFFFAOYSA-N 0 1 185.267 1.724 50 0 biogenic,in-vitro ADAAMN Cc1nnc(CN)n1-c1ccccc1 42039841 343236984 /nfs/dbraw/zinc/23/69/84/343236984.db2.gz AZFWKUOJYAZVIW-UHFFFAOYSA-N 0 1 188.234 1.034 50 0 ADAAMN CC(C)[N@H+]1CCC[C@H]1CC(=O)[O-] 42163587 343237466 /nfs/dbraw/zinc/23/74/66/343237466.db2.gz PPDZPLKRXXFGPI-QMMMGPOBSA-N 0 1 171.240 1.334 50 0 in-vitro ADAAMN CC(C)[N@H+]1CCC[C@@H]1CC(=O)[O-] 42163586 343237511 /nfs/dbraw/zinc/23/75/11/343237511.db2.gz PPDZPLKRXXFGPI-MRVPVSSYSA-N 0 1 171.240 1.334 50 0 in-vitro ADAAMN Cc1cc(C2CC2)[nH]n1 42384012 343241079 /nfs/dbraw/zinc/24/10/79/343241079.db2.gz WDRXGHDARKWPNA-UHFFFAOYSA-N 0 1 122.171 1.596 50 0 in-vitro ADAAMN Cc1cc([C@H]2CCCCN2)no1 42384161 343241418 /nfs/dbraw/zinc/24/14/18/343241418.db2.gz BYXVVIQOTFWZNV-MRVPVSSYSA-N 0 1 166.224 1.798 50 0 in-vitro ADAAMN Cc1cc(C(C)C)[nH]n1 42384085 343241443 /nfs/dbraw/zinc/24/14/43/343241443.db2.gz RFAYRFKDGUMREU-UHFFFAOYSA-N 0 1 124.187 1.842 50 0 ADAAMN Cc1cc([C@@H]2CCCCN2)no1 42384157 343241517 /nfs/dbraw/zinc/24/15/17/343241517.db2.gz BYXVVIQOTFWZNV-QMMMGPOBSA-N 0 1 166.224 1.798 50 0 in-vitro ADAAMN CCCC(=O)C=C(O)C1CC1 42413615 343241579 /nfs/dbraw/zinc/24/15/79/343241579.db2.gz FNELINRQDLONAL-UHFFFAOYSA-N 0 1 154.209 1.725 50 0 in-vitro ADAAMN C[N@H+]1CC[C@H](n2cccc2C(=O)[O-])C1 42548839 343246560 /nfs/dbraw/zinc/24/65/60/343246560.db2.gz ZCRMWHQZYMAOPH-QMMMGPOBSA-N 0 1 194.234 1.063 50 0 ADAAMN Cc1cc(N)c2cc[nH]c2n1 42689469 343248503 /nfs/dbraw/zinc/24/85/03/343248503.db2.gz LNLFPJVXLOPHDJ-UHFFFAOYSA-N 0 1 147.181 1.454 50 0 in-vitro ADAAMN Cc1nc2c(Cl)cncc2[nH]1 42750021 343248863 /nfs/dbraw/zinc/24/88/63/343248863.db2.gz ROMFENATKLIWIB-UHFFFAOYSA-N 0 1 167.599 1.920 50 0 ADAAMN Cc1nc2c[nH]cc(Cl)c-2n1 42750021 343248865 /nfs/dbraw/zinc/24/88/65/343248865.db2.gz ROMFENATKLIWIB-UHFFFAOYSA-N 0 1 167.599 1.920 50 0 ADAAMN CC(C)[N@H+]1CCC[C@H](CC(=O)[O-])C1 42784349 343249637 /nfs/dbraw/zinc/24/96/37/343249637.db2.gz LPSCOVATVMOUAT-SECBINFHSA-N 0 1 185.267 1.582 50 0 in-vitro ADAAMN CC(C)[N@H+]1CC[C@H](CC(=O)[O-])C1 42784361 343249658 /nfs/dbraw/zinc/24/96/58/343249658.db2.gz NOJHRCAUUATHBK-MRVPVSSYSA-N 0 1 171.240 1.191 50 0 ADAAMN CCC[N@H+]1CC[C@H](CC(=O)[O-])C1 42784363 343249699 /nfs/dbraw/zinc/24/96/99/343249699.db2.gz XKXXPMIXFIYTMT-MRVPVSSYSA-N 0 1 171.240 1.193 50 0 ADAAMN CCC[N@H+]1CC[C@@H](CC(=O)[O-])C1 42784364 343249785 /nfs/dbraw/zinc/24/97/85/343249785.db2.gz XKXXPMIXFIYTMT-QMMMGPOBSA-N 0 1 171.240 1.193 50 0 ADAAMN CC(C)[N@H+]1CCC[C@@H](CC(=O)[O-])C1 42784350 343249846 /nfs/dbraw/zinc/24/98/46/343249846.db2.gz LPSCOVATVMOUAT-VIFPVBQESA-N 0 1 185.267 1.582 50 0 in-vitro ADAAMN CC(C)[N@H+]1CC[C@@H](CC(=O)[O-])C1 42784362 343249861 /nfs/dbraw/zinc/24/98/61/343249861.db2.gz NOJHRCAUUATHBK-QMMMGPOBSA-N 0 1 171.240 1.191 50 0 ADAAMN CCc1nnc(SC(C)C)[nH]1 48343258 343273901 /nfs/dbraw/zinc/27/39/01/343273901.db2.gz XOFFKDLLIONCSQ-UHFFFAOYSA-N 0 1 171.269 1.868 50 0 ADAAMN CCc1n[nH]c(SC(C)C)n1 48343258 343273902 /nfs/dbraw/zinc/27/39/02/343273902.db2.gz XOFFKDLLIONCSQ-UHFFFAOYSA-N 0 1 171.269 1.868 50 0 ADAAMN Cc1nnc(CNC(C)(C)C)o1 50499200 343283067 /nfs/dbraw/zinc/28/30/67/343283067.db2.gz OPJJGEWXEBPDCZ-UHFFFAOYSA-N 0 1 169.228 1.266 50 0 ADAAMN CC(C)c1cc(C=O)[nH]n1 50478833 343283332 /nfs/dbraw/zinc/28/33/32/343283332.db2.gz SSTDIGBIYSTOET-UHFFFAOYSA-N 0 1 138.170 1.346 50 0 ADAAMN CCn1nc(C(C)=O)c(O)c1C 51971885 343297157 /nfs/dbraw/zinc/29/71/57/343297157.db2.gz WCHCXHRUMICFTE-UHFFFAOYSA-N 0 1 168.196 1.120 50 0 ADAAMN C[C@H](N)C(=O)c1ccccc1 53165481 343312939 /nfs/dbraw/zinc/31/29/39/343312939.db2.gz PUAQLLVFLMYYJJ-ZETCQYMHSA-N 0 1 149.193 1.217 50 0 biogenic,in-man ADAAMN CCc1cnc(CNC)s1 54159043 343319066 /nfs/dbraw/zinc/31/90/66/343319066.db2.gz ALJUOGJXOAGTPY-UHFFFAOYSA-N 0 1 156.254 1.425 50 0 in-vitro ADAAMN CC1Oc2cc(F)cc(F)c2C1=O 54931954 343331970 /nfs/dbraw/zinc/33/19/70/343331970.db2.gz HMIVNCQIUPVSLX-BYPYZUCNSA-N 0 1 184.141 1.928 50 0 ADAAMN Cc1cc(C)c2c(=O)cc(O)[nH]c2c1 55104565 343333724 /nfs/dbraw/zinc/33/37/24/343333724.db2.gz DZZWDEUEWCRJFK-UHFFFAOYSA-N 0 1 189.214 1.851 50 0 ADAAMN Cc1csc([C@H]2CNCCO2)n1 57217667 343336211 /nfs/dbraw/zinc/33/62/11/343336211.db2.gz CUCRHVGVBRIYEP-SSDOTTSWSA-N 0 1 184.264 1.112 50 0 in-vitro ADAAMN Cc1nc(CN)nc2ccccc12 57217765 343336688 /nfs/dbraw/zinc/33/66/88/343336688.db2.gz MWEAFCVREVZMSO-UHFFFAOYSA-N 0 1 173.219 1.397 50 0 in-vitro ADAAMN C[N@@H+]1Cc2ccc(C(=O)[O-])cc2C1 58010611 343338532 /nfs/dbraw/zinc/33/85/32/343338532.db2.gz HOXMBAUWMFUUIF-UHFFFAOYSA-N 0 1 177.203 1.330 50 0 ADAAMN C[N@H+]1Cc2ccc(C(=O)[O-])cc2C1 58010611 343338534 /nfs/dbraw/zinc/33/85/34/343338534.db2.gz HOXMBAUWMFUUIF-UHFFFAOYSA-N 0 1 177.203 1.330 50 0 ADAAMN Cc1ccc(C(=O)[C@@H](C)N)cc1 58114625 343338880 /nfs/dbraw/zinc/33/88/80/343338880.db2.gz OHULHWHSUJEYIT-MRVPVSSYSA-N 0 1 163.220 1.525 50 0 in-vitro ADAAMN Cc1ccc(C(=O)[C@H](C)N)cc1 58114629 343339106 /nfs/dbraw/zinc/33/91/06/343339106.db2.gz OHULHWHSUJEYIT-QMMMGPOBSA-N 0 1 163.220 1.525 50 0 in-vitro ADAAMN C[C@H]1COCCN1Cc1ccccc1 58210012 343339165 /nfs/dbraw/zinc/33/91/65/343339165.db2.gz GXNBKAFYCHTQPI-NSHDSACASA-N 0 1 191.274 1.907 50 0 ADAAMN Cc1ccccc1-c1ncc(CO)[nH]1 58824297 343341506 /nfs/dbraw/zinc/34/15/06/343341506.db2.gz OGULGNHODNGHFC-UHFFFAOYSA-N 0 1 188.230 1.877 50 0 ADAAMN Cc1ccc(S)cc1N 61702093 343360786 /nfs/dbraw/zinc/36/07/86/343360786.db2.gz MHVFYVDFLIIKEH-UHFFFAOYSA-N 0 1 139.223 1.866 50 0 ADAAMN OCc1cnc(C2CCCC2)[nH]1 62820454 343382055 /nfs/dbraw/zinc/38/20/55/343382055.db2.gz INZMKCWPDDKLDI-UHFFFAOYSA-N 0 1 166.224 1.560 50 0 ADAAMN C[C@H]1CN[C@H](c2ccccc2)CO1 63003489 343396799 /nfs/dbraw/zinc/39/67/99/343396799.db2.gz NEQYKFXOOFIYJZ-ONGXEEELSA-N 0 1 177.247 1.736 50 0 in-vitro ADAAMN C[C@H]1CN[C@@H](c2ccccc2)CO1 63003491 343396856 /nfs/dbraw/zinc/39/68/56/343396856.db2.gz NEQYKFXOOFIYJZ-GXSJLCMTSA-N 0 1 177.247 1.736 50 0 in-vitro ADAAMN CN(C)Cc1nc2cc(N)ccc2o1 63011964 343396956 /nfs/dbraw/zinc/39/69/56/343396956.db2.gz UHEGQCHRSZABRL-UHFFFAOYSA-N 0 1 191.234 1.472 50 0 in-vitro ADAAMN Cc1cc(C(=O)[O-])c(C)c[nH+]1 63772269 343407095 /nfs/dbraw/zinc/40/70/95/343407095.db2.gz CADZSRNNJKOKIR-UHFFFAOYSA-N 0 1 151.165 1.397 50 0 ADAAMN Cc1n[nH]c(CCc2cccs2)n1 65490924 343408201 /nfs/dbraw/zinc/40/82/01/343408201.db2.gz NWJUHMDACLKKOQ-UHFFFAOYSA-N 0 1 193.275 1.960 50 0 ADAAMN Cc1nnc(-c2cnn(C(C)C)c2)[nH]1 65376320 343408451 /nfs/dbraw/zinc/40/84/51/343408451.db2.gz CYTOZLJEDKBGBL-UHFFFAOYSA-N 0 1 191.238 1.558 50 0 ADAAMN Cc1nc(=O)c2sccc2[nH]1 66055300 343408809 /nfs/dbraw/zinc/40/88/09/343408809.db2.gz IAAFTUOIPKKJAA-UHFFFAOYSA-N 0 1 166.205 1.293 50 0 in-vitro ADAAMN Cc1cc2[nH]c(=S)[nH]c(=O)c2[nH]1 67172350 343410447 /nfs/dbraw/zinc/41/04/47/343410447.db2.gz RDJCHXQXFPYYKD-UHFFFAOYSA-N 0 1 181.220 1.635 50 0 ADAAMN Cc1n[nH]c(-c2cc(C3CC3)[nH]n2)n1 67713478 343411001 /nfs/dbraw/zinc/41/10/01/343411001.db2.gz SZHAMNUFOWBRKJ-UHFFFAOYSA-N 0 1 189.222 1.381 50 0 ADAAMN Cc1nc(-c2cc(C3CC3)[nH]n2)n[nH]1 67713478 343411002 /nfs/dbraw/zinc/41/10/02/343411002.db2.gz SZHAMNUFOWBRKJ-UHFFFAOYSA-N 0 1 189.222 1.381 50 0 ADAAMN CNCc1c(F)cc(F)cc1F 69803432 343443763 /nfs/dbraw/zinc/44/37/63/343443763.db2.gz DKXQSUPRYBCNLN-UHFFFAOYSA-N 0 1 175.153 1.823 50 0 ADAAMN CC(C)Cc1ccnc(N)c1 69942508 343457905 /nfs/dbraw/zinc/45/79/05/343457905.db2.gz DNJJHRUBJUNVMK-UHFFFAOYSA-N 0 1 150.225 1.862 50 0 ADAAMN C[C@H]1CN(C(=O)C(C)(C)C)C[C@H](C)N1 70075685 343473880 /nfs/dbraw/zinc/47/38/80/343473880.db2.gz UROKQCLJTIMWCD-IUCAKERBSA-N 0 1 198.310 1.241 50 0 ADAAMN C[C@H]1CN(C(=O)C(C)(C)C)C[C@@H](C)N1 70075684 343474019 /nfs/dbraw/zinc/47/40/19/343474019.db2.gz UROKQCLJTIMWCD-DTORHVGOSA-N 0 1 198.310 1.241 50 0 ADAAMN CCc1nc([C@@H]2CCCN2)no1 70144090 343474400 /nfs/dbraw/zinc/47/44/00/343474400.db2.gz PQCIDCRGPNBLBJ-LURJTMIESA-N 0 1 167.212 1.057 50 0 in-vitro ADAAMN CCc1nc([C@H]2CCCN2)no1 70144092 343474405 /nfs/dbraw/zinc/47/44/05/343474405.db2.gz PQCIDCRGPNBLBJ-ZCFIWIBFSA-N 0 1 167.212 1.057 50 0 in-vitro ADAAMN CC(C)c1nc([C@H]2CCCN2)no1 70158429 343475513 /nfs/dbraw/zinc/47/55/13/343475513.db2.gz WKTDGUSTKNDUEI-SSDOTTSWSA-N 0 1 181.239 1.618 50 0 in-vitro ADAAMN CC(C)c1nc([C@@H]2CCCN2)no1 70158428 343475882 /nfs/dbraw/zinc/47/58/82/343475882.db2.gz WKTDGUSTKNDUEI-ZETCQYMHSA-N 0 1 181.239 1.618 50 0 in-vitro ADAAMN Cc1ccc([C@H]2CSCCN2)o1 70587965 343498430 /nfs/dbraw/zinc/49/84/30/343498430.db2.gz VGIHRALKSXBBGQ-MRVPVSSYSA-N 0 1 183.276 1.966 50 0 in-vitro ADAAMN Cc1ccc([C@@H]2CSCCN2)o1 70587964 343498792 /nfs/dbraw/zinc/49/87/92/343498792.db2.gz VGIHRALKSXBBGQ-QMMMGPOBSA-N 0 1 183.276 1.966 50 0 in-vitro ADAAMN Cc1c[nH+]c2cc(C(=O)[O-])ccn12 70656116 343520688 /nfs/dbraw/zinc/52/06/88/343520688.db2.gz IVKWNPQFVBMAHF-UHFFFAOYSA-N 0 1 176.175 1.341 50 0 in-vitro ADAAMN COC(=O)[C@]1(N)CCCC(C)(C)C1 70683911 343524270 /nfs/dbraw/zinc/52/42/70/343524270.db2.gz UGWIMKJLBLTDCX-JTQLQIEISA-N 0 1 185.267 1.457 50 0 ADAAMN COC(=O)[C@@]1(N)CCCC(C)(C)C1 70683908 343524450 /nfs/dbraw/zinc/52/44/50/343524450.db2.gz UGWIMKJLBLTDCX-SNVBAGLBSA-N 0 1 185.267 1.457 50 0 ADAAMN CC1Oc2c(F)ccc(F)c2C1=O 70819611 343533007 /nfs/dbraw/zinc/53/30/07/343533007.db2.gz QWWIKUMTBNBZEH-BYPYZUCNSA-N 0 1 184.141 1.928 50 0 ADAAMN C[C@@H]1Oc2c(F)ccc(F)c2C1=O 70819611 343533009 /nfs/dbraw/zinc/53/30/09/343533009.db2.gz QWWIKUMTBNBZEH-BYPYZUCNSA-N 0 1 184.141 1.928 50 0 ADAAMN Cc1cc(C)nc([C@H]2CCCCN2)n1 70946816 343542354 /nfs/dbraw/zinc/54/23/54/343542354.db2.gz NWXVJQSBHIWYRO-SNVBAGLBSA-N 0 1 191.278 1.908 50 0 ADAAMN Cc1cc(C)nc([C@@H]2CCCCN2)n1 70946813 343542573 /nfs/dbraw/zinc/54/25/73/343542573.db2.gz NWXVJQSBHIWYRO-JTQLQIEISA-N 0 1 191.278 1.908 50 0 ADAAMN Cc1ccnc([C@H](N)C2CC2)n1 70948542 343542780 /nfs/dbraw/zinc/54/27/80/343542780.db2.gz AMNKLDDMPPPAHE-MRVPVSSYSA-N 0 1 163.224 1.195 50 0 ADAAMN Cc1ccnc([C@@H](N)C2CC2)n1 70948547 343543145 /nfs/dbraw/zinc/54/31/45/343543145.db2.gz AMNKLDDMPPPAHE-QMMMGPOBSA-N 0 1 163.224 1.195 50 0 ADAAMN CCc1ccc([C@H](N)COC)o1 71372456 343552213 /nfs/dbraw/zinc/55/22/13/343552213.db2.gz AHABYWDFQTYDSP-MRVPVSSYSA-N 0 1 169.224 1.488 50 0 in-vitro ADAAMN CCc1ccc([C@@H](N)COC)o1 71372457 343552410 /nfs/dbraw/zinc/55/24/10/343552410.db2.gz AHABYWDFQTYDSP-QMMMGPOBSA-N 0 1 169.224 1.488 50 0 in-vitro ADAAMN CC(C)c1ncc2c(n1)CNCC2 71790932 343558766 /nfs/dbraw/zinc/55/87/66/343558766.db2.gz RIROIUAESHCJKY-UHFFFAOYSA-N 0 1 177.251 1.246 50 0 in-vitro ADAAMN Cc1ccc([C@@H]2CNCCO2)nc1 72187588 343560096 /nfs/dbraw/zinc/56/00/96/343560096.db2.gz LMZPBWYIZAHANB-JTQLQIEISA-N 0 1 178.235 1.051 50 0 ADAAMN Cc1ccc([C@H]2CNCCO2)nc1 72187589 343560235 /nfs/dbraw/zinc/56/02/35/343560235.db2.gz LMZPBWYIZAHANB-SNVBAGLBSA-N 0 1 178.235 1.051 50 0 ADAAMN Cc1[nH+]c(C(=O)[O-])c2n1CCCC2 72232833 343567513 /nfs/dbraw/zinc/56/75/13/343567513.db2.gz JTJIZTHEGKQKQG-UHFFFAOYSA-N 0 1 180.207 1.226 50 0 in-vitro ADAAMN Cc1ncc2n1CCCC2 72231522 343567532 /nfs/dbraw/zinc/56/75/32/343567532.db2.gz LJTYKMPLGYWQQM-UHFFFAOYSA-N 0 1 136.198 1.528 50 0 ADAAMN CC(C)Cc1nc[nH]n1 72236843 343567706 /nfs/dbraw/zinc/56/77/06/343567706.db2.gz YFLPRBJVBXONAJ-UHFFFAOYSA-N 0 1 125.175 1.003 50 0 ADAAMN Cc1cnc(C)c(O)c1C 72284353 343568587 /nfs/dbraw/zinc/56/85/87/343568587.db2.gz OIXVDFZUALXJNM-UHFFFAOYSA-N 0 1 137.182 1.712 50 0 ADAAMN CN(C)Cc1ccc(N)cc1F 72266657 343568796 /nfs/dbraw/zinc/56/87/96/343568796.db2.gz NREHYFFERQGKGJ-UHFFFAOYSA-N 0 1 168.215 1.470 50 0 in-vitro ADAAMN CN1CCC[C@H]1c1cc[nH]n1 72381247 343569679 /nfs/dbraw/zinc/56/96/79/343569679.db2.gz ZOTIXLBLJLFKBN-QMMMGPOBSA-N 0 1 151.213 1.176 50 0 ADAAMN Cc1cc(Cl)c2nn[nH]c2c1 73633905 343571068 /nfs/dbraw/zinc/57/10/68/343571068.db2.gz HQUABSURZAFGMF-UHFFFAOYSA-N 0 1 167.599 1.920 50 0 ADAAMN CN(C)Cc1cnc2ccc(F)cn12 73647950 343571108 /nfs/dbraw/zinc/57/11/08/343571108.db2.gz MCUKUUAPUTVQHK-UHFFFAOYSA-N 0 1 193.225 1.535 50 0 ADAAMN O=Cc1cc(C2CCOCC2)n[nH]1 74304038 343572123 /nfs/dbraw/zinc/57/21/23/343572123.db2.gz AKZLWYSPUQKEIS-UHFFFAOYSA-N 0 1 180.207 1.116 50 0 ADAAMN C[C@H](N)C(=O)Cc1ccccc1 74340924 343572761 /nfs/dbraw/zinc/57/27/61/343572761.db2.gz KGRCBWKTZCOZFX-QMMMGPOBSA-N 0 1 163.220 1.145 50 0 in-vitro ADAAMN Cc1nc2cccc(CO)c2[nH]1 76209605 343579607 /nfs/dbraw/zinc/57/96/07/343579607.db2.gz KVKMBXFQSACNIJ-UHFFFAOYSA-N 0 1 162.192 1.364 50 0 ADAAMN Cc1cccc2nc(CN)n(C)c12 78210399 343582372 /nfs/dbraw/zinc/58/23/72/343582372.db2.gz IMOIOIBKQYIPAJ-UHFFFAOYSA-N 0 1 175.235 1.340 50 0 in-vitro ADAAMN Cc1[nH+]c(N)ccc1/C=C/C(=O)[O-] 78210676 343582389 /nfs/dbraw/zinc/58/23/89/343582389.db2.gz KJKFNJOOMXVTJL-HWKANZROSA-N 0 1 178.191 1.070 50 0 in-vitro ADAAMN C[C@H]1C[N@@H+](CC2(O)CCC2)C[C@@H](C)O1 79096537 343586483 /nfs/dbraw/zinc/58/64/83/343586483.db2.gz PVSLVVNIAKTOEA-AOOOYVTPSA-N 0 1 199.294 1.011 50 0 ADAAMN Cc1ccc2[nH]ncc2c1N 80086209 343590817 /nfs/dbraw/zinc/59/08/17/343590817.db2.gz PGCAHTNLXQHIOZ-UHFFFAOYSA-N 0 1 147.181 1.454 50 0 in-vitro ADAAMN Cc1cc(/C=C/C(=O)[O-])c[nH+]c1N 82163865 343595544 /nfs/dbraw/zinc/59/55/44/343595544.db2.gz SGSUUMYVPQMZMR-NSCUHMNNSA-N 0 1 178.191 1.070 50 0 in-vitro ADAAMN CC(C)Cn1c[nH+]cc1C(=O)[O-] 82326573 343599186 /nfs/dbraw/zinc/59/91/86/343599186.db2.gz NCFQYUWCHHNTLA-UHFFFAOYSA-N 0 1 168.196 1.237 50 0 ADAAMN CCc1cc(C(=O)[O-])cc(C)[nH+]1 82403562 343601211 /nfs/dbraw/zinc/60/12/11/343601211.db2.gz PFWSVUBVEHQQOK-UHFFFAOYSA-N 0 1 165.192 1.651 50 0 ADAAMN CN1CCC(=O)[C@H]2CCC[C@@H]21 82407288 343602409 /nfs/dbraw/zinc/60/24/09/343602409.db2.gz YGEYYJFGMWCUNV-YUMQZZPRSA-N 0 1 153.225 1.060 50 0 in-vitro ADAAMN CCc1nc(C)c(CN)o1 82410255 343602490 /nfs/dbraw/zinc/60/24/90/343602490.db2.gz IDASPJREHJWRRE-UHFFFAOYSA-N 0 1 140.186 1.004 50 0 in-vitro ADAAMN Cc1nc(C(C)C)oc1CN 82407010 343602600 /nfs/dbraw/zinc/60/26/00/343602600.db2.gz KWIDHJZJOCYPLN-UHFFFAOYSA-N 0 1 154.213 1.565 50 0 ADAAMN C[C@H]1CCc2onc(CN)c2C1 82632852 343608660 /nfs/dbraw/zinc/60/86/60/343608660.db2.gz KQZGBXUZRDWBSK-LURJTMIESA-N 0 1 166.224 1.258 50 0 ADAAMN Cc1ccc2c(n1)NCCN2 83137736 343616936 /nfs/dbraw/zinc/61/69/36/343616936.db2.gz WYOWXFIDFQAYRB-UHFFFAOYSA-N 0 1 149.197 1.227 50 0 ADAAMN CC(C)c1nc([C@@H](N)CO)cs1 83276743 343618326 /nfs/dbraw/zinc/61/83/26/343618326.db2.gz HVVOINWIFOBBHQ-LURJTMIESA-N 0 1 186.280 1.259 50 0 ADAAMN CC(C)c1nc([C@H](N)CO)cs1 83276742 343618371 /nfs/dbraw/zinc/61/83/71/343618371.db2.gz HVVOINWIFOBBHQ-ZCFIWIBFSA-N 0 1 186.280 1.259 50 0 ADAAMN Cc1nn(C(C)C)c(C)c1O 83893160 343627372 /nfs/dbraw/zinc/62/73/72/343627372.db2.gz CRVAVBZCFKLSNJ-UHFFFAOYSA-N 0 1 154.213 1.786 50 0 ADAAMN Cc1cc(C)c2c(n1)CNC2 84231845 343632636 /nfs/dbraw/zinc/63/26/36/343632636.db2.gz MHKLDRRJNFPTSP-UHFFFAOYSA-N 0 1 148.209 1.302 50 0 ADAAMN CC(C)(C)c1cc2n(n1)CCNC2 84446010 343636873 /nfs/dbraw/zinc/63/68/73/343636873.db2.gz LOYQOHGGHGVONM-UHFFFAOYSA-N 0 1 179.267 1.284 50 0 ADAAMN CN(C)Cc1cc(Cl)ccn1 86129463 343650052 /nfs/dbraw/zinc/65/00/52/343650052.db2.gz NVKDVDORSVTRRF-UHFFFAOYSA-N 0 1 170.643 1.797 50 0 ADAAMN NCC(=O)C1C2CC3CC(C2)CC1C3 88022348 343665914 /nfs/dbraw/zinc/66/59/14/343665914.db2.gz UMHVMQZZXAJRAO-UHFFFAOYSA-N 0 1 193.290 1.587 50 0 ADAAMN C[C@H](N)C(=O)c1cccc(Cl)c1 88330330 343671276 /nfs/dbraw/zinc/67/12/76/343671276.db2.gz RDWWHMAISJGIDU-LURJTMIESA-N 0 1 183.638 1.870 50 0 in-vitro ADAAMN C[C@H](N)c1noc(C(F)F)n1 88611650 343671884 /nfs/dbraw/zinc/67/18/84/343671884.db2.gz FXYCMEDFGMVZBX-REOHCLBHSA-N 0 1 163.127 1.027 50 0 in-vitro ADAAMN Cc1ccc2[nH][nH]cc-2c1=O 89196422 343672390 /nfs/dbraw/zinc/67/23/90/343672390.db2.gz AYQJQJPZYLGUPN-UHFFFAOYSA-N 0 1 148.165 1.577 50 0 ADAAMN Cc1nc2ccc(O)cc2c(=O)o1 91692787 343678162 /nfs/dbraw/zinc/67/81/62/343678162.db2.gz NUTQQQZGXDLLMH-UHFFFAOYSA-N 0 1 177.159 1.202 50 0 in-vitro ADAAMN CCc1noc(CN[C@H](C)C(C)C)n1 95348852 343683063 /nfs/dbraw/zinc/68/30/63/343683063.db2.gz IANYIZNWONMDPC-MRVPVSSYSA-N 0 1 197.282 1.766 50 0 ADAAMN CC(C)N1CCc2ncsc2C1 95347815 343683086 /nfs/dbraw/zinc/68/30/86/343683086.db2.gz RTIFSWHBNPCOME-UHFFFAOYSA-N 0 1 182.292 1.910 50 0 in-vitro ADAAMN CCc1noc(CN[C@@H](C)C(C)C)n1 95348851 343683281 /nfs/dbraw/zinc/68/32/81/343683281.db2.gz IANYIZNWONMDPC-QMMMGPOBSA-N 0 1 197.282 1.766 50 0 ADAAMN Cc1ncc(N)c(C)c1C 95533166 343683656 /nfs/dbraw/zinc/68/36/56/343683656.db2.gz NUOBZEUVCGDJNU-UHFFFAOYSA-N 0 1 136.198 1.589 50 0 ADAAMN CCCNC(=O)[C@H](N)c1ccccc1 95618930 343684352 /nfs/dbraw/zinc/68/43/52/343684352.db2.gz YXBMGPJKBYDLAK-SNVBAGLBSA-N 0 1 192.262 1.213 50 0 ADAAMN Cc1cccc2c1nc(CN)n2C 95618974 343684534 /nfs/dbraw/zinc/68/45/34/343684534.db2.gz VFXUVYXXXLPATA-UHFFFAOYSA-N 0 1 175.235 1.340 50 0 ADAAMN Cc1cc(C(=O)[O-])c(C)[nH+]c1C 95829483 343688126 /nfs/dbraw/zinc/68/81/26/343688126.db2.gz ILJQBLMFUBRXRX-UHFFFAOYSA-N 0 1 165.192 1.705 50 0 ADAAMN CCCC[NH2+]C(C)(C)[P@H](=O)[O-] 95913251 343689239 /nfs/dbraw/zinc/68/92/39/343689239.db2.gz WCXWARPXYQCRPP-UHFFFAOYSA-N 0 1 179.200 1.579 50 0 in-man ADAAMN Cc1c(C(=O)[O-])[nH+]c2ccccn12 95920053 343690221 /nfs/dbraw/zinc/69/02/21/343690221.db2.gz ICTPQPHRSOIPGU-UHFFFAOYSA-N 0 1 176.175 1.341 50 0 in-vitro ADAAMN Cc1nc2n[nH]c(N)c2c(C)c1Cl 96316544 343695886 /nfs/dbraw/zinc/69/58/86/343695886.db2.gz UDXZXUHBQUULLQ-UHFFFAOYSA-N 0 1 196.641 1.810 50 0 in-vitro ADAAMN CCn1cc([C@@H]2CSCCN2)cn1 97054298 343701860 /nfs/dbraw/zinc/70/18/60/343701860.db2.gz ZEARRMCNCQDIJR-VIFPVBQESA-N 0 1 197.307 1.281 50 0 ADAAMN Cn1[nH]c(C2CCCC2)cc1=O 98209834 343707079 /nfs/dbraw/zinc/70/70/79/343707079.db2.gz BVTGKQZNXTYHFY-UHFFFAOYSA-N 0 1 166.224 1.395 50 0 in-vitro ADAAMN CC1(C)CC(=O)CC(=O)C1 100008249 343708364 /nfs/dbraw/zinc/70/83/64/343708364.db2.gz BADXJIPKFRBFOT-UHFFFAOYSA-N 0 1 140.182 1.335 50 0 in-vitro ADAAMN CC1=NNC(=O)[C@H]1Cc1ccccc1 100028501 343709269 /nfs/dbraw/zinc/70/92/69/343709269.db2.gz GHYQEUSBJOLBDF-JTQLQIEISA-N 0 1 188.230 1.351 50 0 ADAAMN CC1=NNC(=O)[C@@H]1Cc1ccccc1 100028500 343709287 /nfs/dbraw/zinc/70/92/87/343709287.db2.gz GHYQEUSBJOLBDF-SNVBAGLBSA-N 0 1 188.230 1.351 50 0 ADAAMN O=C1CC(=O)CC2(CC2)C1 100038431 343709517 /nfs/dbraw/zinc/70/95/17/343709517.db2.gz ILINANKAWQCKOG-UHFFFAOYSA-N 0 1 138.166 1.089 50 0 in-vitro ADAAMN Cc1cc(=O)n(Cc2ccccc2)[nH]1 100242126 343713551 /nfs/dbraw/zinc/71/35/51/343713551.db2.gz FQSMUDOPPUNPDW-UHFFFAOYSA-N 0 1 188.230 1.945 50 0 ADAAMN Cc1cc(=O)n(C(C)(C)C)[nH]1 100251218 343714224 /nfs/dbraw/zinc/71/42/24/343714224.db2.gz VMHVYIKYDXQZGR-UHFFFAOYSA-N 0 1 154.213 1.393 50 0 in-vitro ADAAMN C[C@H]1CCC[N@H+]([C@H](C)C(=O)[O-])C1 100366474 343715944 /nfs/dbraw/zinc/71/59/44/343715944.db2.gz OCZRLJCNPUUQIX-JGVFFNPUSA-N 0 1 171.240 1.191 50 0 in-vitro ADAAMN Cc1cc(=O)n(-c2ccccc2F)[nH]1 100406976 343716440 /nfs/dbraw/zinc/71/64/40/343716440.db2.gz HPZVFVKXBQLABG-UHFFFAOYSA-N 0 1 192.193 1.938 50 0 ADAAMN Cc1cc(=O)n(C(C)(C)C)[nH]1 100618056 343718964 /nfs/dbraw/zinc/71/89/64/343718964.db2.gz NNJLDGRQJJCNAA-UHFFFAOYSA-N 0 1 154.213 1.652 50 0 ADAAMN CC(C)n1c(O)cc(=O)[nH]c1=S 100783712 343720681 /nfs/dbraw/zinc/72/06/81/343720681.db2.gz PHXGVGRUNPMLSC-UHFFFAOYSA-N 0 1 186.236 1.192 50 0 ADAAMN C[C@H]1CCCC[N@@H+]1[C@H](C)C(=O)[O-] 101001412 343721579 /nfs/dbraw/zinc/72/15/79/343721579.db2.gz XTWLLIPDGZRPDD-JGVFFNPUSA-N 0 1 171.240 1.334 50 0 in-vitro ADAAMN Cc1c(-c2ccccc2)[nH][nH]c1=O 101370083 343723573 /nfs/dbraw/zinc/72/35/73/343723573.db2.gz LGTHDEQOOGHEIX-SSDOTTSWSA-N 0 1 174.203 1.157 50 0 ADAAMN C[C@H]1CCC[N@H+]([C@H](C)CC(=O)[O-])C1 101309805 343723587 /nfs/dbraw/zinc/72/35/87/343723587.db2.gz MLOBZWDEVQJGKJ-DTWKUNHWSA-N 0 1 185.267 1.582 50 0 ADAAMN C[C@H]1CCC[N@H+](C[C@H](C)C(=O)[O-])C1 101308370 343723603 /nfs/dbraw/zinc/72/36/03/343723603.db2.gz JGMDXBMPZJSQPU-IUCAKERBSA-N 0 1 185.267 1.439 50 0 ADAAMN C[C@H]1CCCC[N@@H+]1[C@H](C)CC(=O)[O-] 101312186 343723615 /nfs/dbraw/zinc/72/36/15/343723615.db2.gz LICCVDJZFCJLHJ-DTWKUNHWSA-N 0 1 185.267 1.724 50 0 ADAAMN NCc1cc(C(F)(F)F)no1 107221754 343747880 /nfs/dbraw/zinc/74/78/80/343747880.db2.gz VQMOSOUQQBVCPV-UHFFFAOYSA-N 0 1 166.102 1.152 50 0 in-vitro ADAAMN C[C@H]1CC(F)(F)CN1 107263018 343748383 /nfs/dbraw/zinc/74/83/83/343748383.db2.gz VDZUDLHASRHRET-BYPYZUCNSA-N 0 1 121.130 1.004 50 0 ADAAMN C[C@@H]1CC(F)(F)CN1 107263014 343748468 /nfs/dbraw/zinc/74/84/68/343748468.db2.gz VDZUDLHASRHRET-SCSAIBSYSA-N 0 1 121.130 1.004 50 0 ADAAMN Cc1c(F)cccc1[C@H]1COC(=N)N1 113977145 343760810 /nfs/dbraw/zinc/76/08/10/343760810.db2.gz IOHOUWIYOVWGHV-SECBINFHSA-N 0 1 194.209 1.520 50 0 ADAAMN Cc1c(F)cccc1[C@@H]1COC(=N)N1 113977144 343760955 /nfs/dbraw/zinc/76/09/55/343760955.db2.gz IOHOUWIYOVWGHV-VIFPVBQESA-N 0 1 194.209 1.520 50 0 in-vitro ADAAMN CCn1[nH]c(C2CC2)cc1=O 114160126 343761441 /nfs/dbraw/zinc/76/14/41/343761441.db2.gz IIZVXMDGIIZALS-UHFFFAOYSA-N 0 1 152.197 1.486 50 0 ADAAMN C[N@H+]1CCC[C@@H](C(C)(C)C(=O)[O-])C1 115111728 343765944 /nfs/dbraw/zinc/76/59/44/343765944.db2.gz BCFRGOUORUEDAJ-MRVPVSSYSA-N 0 1 185.267 1.439 50 0 in-vitro ADAAMN C[C@H]1Cc2[nH]cnc2C[C@H]1C 116320339 343769103 /nfs/dbraw/zinc/76/91/03/343769103.db2.gz DGMYJUWVCRQEJV-KNVOCYPGSA-N 0 1 150.225 1.781 50 0 ADAAMN CCn1[nH]c(C(C)(C)C)cc1=O 116396819 343769568 /nfs/dbraw/zinc/76/95/68/343769568.db2.gz CJRMUYLZFHONNQ-UHFFFAOYSA-N 0 1 168.240 1.906 50 0 ADAAMN N#CC=C(O)c1cccc(Cl)n1 118195482 343774959 /nfs/dbraw/zinc/77/49/59/343774959.db2.gz YTZJJJDHWGOYFK-UHFFFAOYSA-N 0 1 180.594 1.831 50 0 ADAAMN CN(C)Cc1cc(F)cc(C=O)c1 140304932 343999649 /nfs/dbraw/zinc/99/96/49/343999649.db2.gz FJEBZROCCLWOGU-UHFFFAOYSA-N 0 1 181.210 1.700 50 0 in-vitro ADAAMN Cc1nc([C@@H](C)Cl)n[nH]1 147551678 344044153 /nfs/dbraw/zinc/04/41/53/344044153.db2.gz AOPSMNNQBTZQKG-GSVOUGTGSA-N 0 1 145.593 1.413 50 0 ADAAMN CCc1nc([C@@H](C)Cl)n[nH]1 147562227 344044205 /nfs/dbraw/zinc/04/42/05/344044205.db2.gz IECVSDIAFICDNB-SCSAIBSYSA-N 0 1 159.620 1.667 50 0 ADAAMN Cc1nc([C@H](C)Cl)n[nH]1 147551802 344044341 /nfs/dbraw/zinc/04/43/41/344044341.db2.gz AOPSMNNQBTZQKG-VKHMYHEASA-N 0 1 145.593 1.413 50 0 ADAAMN CCc1nc([C@H](C)Cl)n[nH]1 147562424 344044438 /nfs/dbraw/zinc/04/44/38/344044438.db2.gz IECVSDIAFICDNB-BYPYZUCNSA-N 0 1 159.620 1.667 50 0 ADAAMN CC1(N2CCOCC2)CCC(=O)CC1 149976570 344074273 /nfs/dbraw/zinc/07/42/73/344074273.db2.gz GPCBTAQXTZJOFF-UHFFFAOYSA-N 0 1 197.278 1.220 50 0 ADAAMN CCCCN1CC(=O)C=N1 150092615 344076817 /nfs/dbraw/zinc/07/68/17/344076817.db2.gz WUKPKOYUFRYXNT-UHFFFAOYSA-N 0 1 140.186 1.389 50 0 ADAAMN CCCCn1cc(O)cn1 150092615 344076819 /nfs/dbraw/zinc/07/68/19/344076819.db2.gz WUKPKOYUFRYXNT-UHFFFAOYSA-N 0 1 140.186 1.389 50 0 ADAAMN Cc1cccc2[nH]c(=S)[nH]c(=O)c12 160267360 344161722 /nfs/dbraw/zinc/16/17/22/344161722.db2.gz LOEKVKRQGIANPP-UHFFFAOYSA-N 0 1 192.243 1.520 50 0 ADAAMN Cc1cc(Cn2nc(C)cc2C)[nH]n1 165659611 344267264 /nfs/dbraw/zinc/26/72/64/344267264.db2.gz CRQOUESQZJGSEM-UHFFFAOYSA-N 0 1 190.250 1.580 50 0 ADAAMN Oc1ccc(F)c2c1CCNC2 212274496 344379983 /nfs/dbraw/zinc/37/99/83/344379983.db2.gz YAPQDOVDPGZOFA-UHFFFAOYSA-N 0 1 167.183 1.177 50 0 ADAAMN O=C([O-])c1c[nH+]cn1CC1CCC1 212858969 344380260 /nfs/dbraw/zinc/38/02/60/344380260.db2.gz LELUOHZZWKWCLT-UHFFFAOYSA-N 0 1 180.207 1.381 50 0 ADAAMN C[C@H]1CCC[N@H+]1CC(=O)OC(C)(C)C 223028987 344456074 /nfs/dbraw/zinc/45/60/74/344456074.db2.gz AABGLGIWVAZBPI-VIFPVBQESA-N 0 1 199.294 1.812 50 0 ADAAMN C[C@H]1CCCN1CC(=O)OC(C)(C)C 223028987 344456075 /nfs/dbraw/zinc/45/60/75/344456075.db2.gz AABGLGIWVAZBPI-VIFPVBQESA-N 0 1 199.294 1.812 50 0 ADAAMN C[C@@H]1CCC[N@H+]1CC(=O)OC(C)(C)C 223028934 344456199 /nfs/dbraw/zinc/45/61/99/344456199.db2.gz AABGLGIWVAZBPI-SECBINFHSA-N 0 1 199.294 1.812 50 0 ADAAMN C[C@@H]1CCCN1CC(=O)OC(C)(C)C 223028934 344456200 /nfs/dbraw/zinc/45/62/00/344456200.db2.gz AABGLGIWVAZBPI-SECBINFHSA-N 0 1 199.294 1.812 50 0 ADAAMN COC(=O)c1c(C)ccc2[nH]ncc12 238321136 344800551 /nfs/dbraw/zinc/80/05/51/344800551.db2.gz ZXPHSOOQQVFEEN-UHFFFAOYSA-N 0 1 190.202 1.658 50 0 in-vitro ADAAMN Cc1cc(C(=O)[O-])c2[nH+]ccn2c1 238476850 344808286 /nfs/dbraw/zinc/80/82/86/344808286.db2.gz LJWXRPLMLUTZOQ-UHFFFAOYSA-N 0 1 176.175 1.341 50 0 in-vitro ADAAMN Cc1cc(=O)n(C2CC2)[nH]1 238495580 344809439 /nfs/dbraw/zinc/80/94/39/344809439.db2.gz BQYNFDQBNFRKMD-UHFFFAOYSA-N 0 1 138.170 1.232 50 0 ADAAMN Cc1cc2[nH]ncc2cc1C=O 238493778 344809488 /nfs/dbraw/zinc/80/94/88/344809488.db2.gz NKCNHLIMIJOJOM-UHFFFAOYSA-N 0 1 160.176 1.684 50 0 ADAAMN O=c1[nH]ccc(C(F)(F)F)c1O 238709931 344821100 /nfs/dbraw/zinc/82/11/00/344821100.db2.gz FIVYTWKWSFJIIG-UHFFFAOYSA-N 0 1 179.097 1.512 50 0 ADAAMN Oc1ccc(F)nc1C(F)(F)F 238718878 344821441 /nfs/dbraw/zinc/82/14/41/344821441.db2.gz GINPZULSVZTVBT-UHFFFAOYSA-N 0 1 181.088 1.945 50 0 ADAAMN CN1CCC(=O)[C@@H]2CCC[C@H]21 238857177 344824402 /nfs/dbraw/zinc/82/44/02/344824402.db2.gz YGEYYJFGMWCUNV-HTQZYQBOSA-N 0 1 153.225 1.060 50 0 in-vitro ADAAMN CN1CCC(=O)[C@H]2CCC[C@H]21 238857179 344824433 /nfs/dbraw/zinc/82/44/33/344824433.db2.gz YGEYYJFGMWCUNV-JGVFFNPUSA-N 0 1 153.225 1.060 50 0 in-vitro ADAAMN O=Cc1cc(C2CCC2)n[nH]1 256054315 344939954 /nfs/dbraw/zinc/93/99/54/344939954.db2.gz VVVPRWFWIQNECK-UHFFFAOYSA-N 0 1 150.181 1.490 50 0 ADAAMN COC(=O)[C@@H]1c2cn[nH]c2CC[C@H]1C 260944588 344954080 /nfs/dbraw/zinc/95/40/80/344954080.db2.gz OGCJIZYOKGEOOS-MUWHJKNJSA-N 0 1 194.234 1.249 50 0 ADAAMN COC(=O)[C@@H]1c2cn[nH]c2CC[C@@H]1C 260944589 344954135 /nfs/dbraw/zinc/95/41/35/344954135.db2.gz OGCJIZYOKGEOOS-RCOVLWMOSA-N 0 1 194.234 1.249 50 0 ADAAMN COC(=O)[C@H]1c2cn[nH]c2CC[C@H]1C 260944586 344954221 /nfs/dbraw/zinc/95/42/21/344954221.db2.gz OGCJIZYOKGEOOS-HZGVNTEJSA-N 0 1 194.234 1.249 50 0 ADAAMN C[C@H]1CCc2[nH]nc(CO)c2C1 307431035 346036302 /nfs/dbraw/zinc/03/63/02/346036302.db2.gz WYENQVIMGHPOFA-LURJTMIESA-N 0 1 166.224 1.027 50 0 ADAAMN S=C1N=NC(=C2C=CNC=C2)O1 521395906 346710034 /nfs/dbraw/zinc/71/00/34/346710034.db2.gz LHNRMHHIAIHUBF-UHFFFAOYSA-N 0 1 179.204 1.596 50 0 ADAAMN C[C@@H]1C(=O)CCN(C2CC2)[C@@H]1C 1076027 351284156 /nfs/dbraw/zinc/28/41/56/351284156.db2.gz SECVTNICLPFQPY-JGVFFNPUSA-N 0 1 167.252 1.448 50 0 ADAAMN c1cc(CNCc2ccncc2)ccn1 1506 351268320 /nfs/dbraw/zinc/26/83/20/351268320.db2.gz AUQQZPGNRKTPSQ-UHFFFAOYSA-N 0 1 199.257 1.766 50 0 in-man ADAAMN Oc1cccnc1Br 157191 351271762 /nfs/dbraw/zinc/27/17/62/351271762.db2.gz YKHQFTANTNMYPP-UHFFFAOYSA-N 0 1 173.997 1.550 50 0 in-vitro ADAAMN Oc1cccnc1Cl 164485 351272593 /nfs/dbraw/zinc/27/25/93/351272593.db2.gz RSOPTYAZDFSMTN-UHFFFAOYSA-N 0 1 129.546 1.441 50 0 in-vitro ADAAMN O[C@H]1CCCN(Cc2cccnc2)C1 199810 351273774 /nfs/dbraw/zinc/27/37/74/351273774.db2.gz OXMGNUKXSWZDCD-NSHDSACASA-N 0 1 192.262 1.038 50 0 ADAAMN O[C@@H]1CCCN(Cc2cccnc2)C1 199796 351273806 /nfs/dbraw/zinc/27/38/06/351273806.db2.gz OXMGNUKXSWZDCD-LLVKDONJSA-N 0 1 192.262 1.038 50 0 ADAAMN C[C@@H]1C(=O)CCN[C@@H]1c1ccccc1 270720 351274029 /nfs/dbraw/zinc/27/40/29/351274029.db2.gz WXIFLNDOTSRSQF-SKDRFNHKSA-N 0 1 189.258 1.926 50 0 ADAAMN C[C@@H]1C(=O)CCN[C@H]1c1ccccc1 270723 351274106 /nfs/dbraw/zinc/27/41/06/351274106.db2.gz WXIFLNDOTSRSQF-BXKDBHETSA-N 0 1 189.258 1.926 50 0 ADAAMN c1ccc2c(c1)nc1n2CCNC1 236623 351274695 /nfs/dbraw/zinc/27/46/95/351274695.db2.gz CVGPZQMGLKRVJV-UHFFFAOYSA-N 0 1 173.219 1.140 50 0 ADAAMN OCCc1nc2ccc(Cl)cc2[nH]1 335752 351276194 /nfs/dbraw/zinc/27/61/94/351276194.db2.gz IZTRYOXAYPCDAP-UHFFFAOYSA-N 0 1 196.637 1.751 50 0 in-vitro ADAAMN [O-]c1cccnc1C[NH+]1CCCC1 393919 351278376 /nfs/dbraw/zinc/27/83/76/351278376.db2.gz JUNVYXJFFGIRNO-UHFFFAOYSA-N 0 1 178.235 1.383 50 0 in-vitro ADAAMN CCO[P@@H](=O)c1ccccc1 395599 351278390 /nfs/dbraw/zinc/27/83/90/351278390.db2.gz UNUJZVUJPIOMGH-UHFFFAOYSA-N 0 1 170.148 1.823 50 0 ADAAMN Cc1cccc(Cl)c1NC(=O)CN 394100 351278412 /nfs/dbraw/zinc/27/84/12/351278412.db2.gz NZNRSFWHRMBUHU-UHFFFAOYSA-N 0 1 198.653 1.546 50 0 ADAAMN c1ccc(Nc2nnns2)cc1 401042 351279291 /nfs/dbraw/zinc/27/92/91/351279291.db2.gz WBIAWXNTQCZGMO-UHFFFAOYSA-N 0 1 178.220 1.677 50 0 in-vitro ADAAMN C[C@@H]1CCCC[N@H+]1CCC(=O)[O-] 814476 351282570 /nfs/dbraw/zinc/28/25/70/351282570.db2.gz YRXGDMFQJSOMRN-MRVPVSSYSA-N 0 1 171.240 1.336 50 0 in-vitro ADAAMN O=Cc1cc(Cl)cc(C=O)c1O 1081410 351284414 /nfs/dbraw/zinc/28/44/14/351284414.db2.gz MYHXSDYZVOKOAT-UHFFFAOYSA-N 0 1 184.578 1.671 50 0 ADAAMN CCO[C@@H]1C[C@H](C)SC(=S)N1 1409967 351285239 /nfs/dbraw/zinc/28/52/39/351285239.db2.gz IHXUKHMHAOKDFT-NTSWFWBYSA-N 0 1 191.321 1.749 50 0 ADAAMN O=Cc1c(S)nc2sccn12 1384864 351285300 /nfs/dbraw/zinc/28/53/00/351285300.db2.gz DSINZPVCOKCEGT-UHFFFAOYSA-N 0 1 184.245 1.497 50 0 ADAAMN CCO[C@H]1C[C@@H](C)SC(=S)N1 1409964 351285455 /nfs/dbraw/zinc/28/54/55/351285455.db2.gz IHXUKHMHAOKDFT-RITPCOANSA-N 0 1 191.321 1.749 50 0 ADAAMN S=c1[nH]cnc2ncncc12 1590038 351289308 /nfs/dbraw/zinc/28/93/08/351289308.db2.gz QFLIYZSAUNUZEX-UHFFFAOYSA-N 0 1 164.193 1.082 50 0 ADAAMN c1ccc([C@@H]2NCCCO2)cc1 1606672 351290146 /nfs/dbraw/zinc/29/01/46/351290146.db2.gz TVHBYFZBZQWTFS-SNVBAGLBSA-N 0 1 163.220 1.695 50 0 ADAAMN CCO[P@](=O)([O-])C(C)(C)[NH2+]C 1645994 351291386 /nfs/dbraw/zinc/29/13/86/351291386.db2.gz JPKDFENROIPDHP-UHFFFAOYSA-N 0 1 181.172 1.164 50 0 ADAAMN CCSc1nc2c(N)ncnc2[nH]1 1667204 351292300 /nfs/dbraw/zinc/29/23/00/351292300.db2.gz FNMFXSWZSLQSKP-UHFFFAOYSA-N 0 1 195.251 1.047 50 0 ADAAMN O=Cc1ccc(O)c2ncccc12 1711209 351296886 /nfs/dbraw/zinc/29/68/86/351296886.db2.gz LIADJWREMDHKHQ-UHFFFAOYSA-N 0 1 173.171 1.753 50 0 in-vitro ADAAMN CCO[P@@H](=O)OC 2039213 351302328 /nfs/dbraw/zinc/30/23/28/351302328.db2.gz IEORRSZCJFBHIV-UHFFFAOYSA-N 0 1 124.076 1.059 50 0 ADAAMN O=Cc1cc(O)c(F)c(F)c1 2539968 351310064 /nfs/dbraw/zinc/31/00/64/351310064.db2.gz AHLQVIZDRGIKHH-UHFFFAOYSA-N 0 1 158.103 1.483 50 0 in-vitro ADAAMN c1ccc(C[C@@H]2CN2)cc1 6096561 351349973 /nfs/dbraw/zinc/34/99/73/351349973.db2.gz LKQAJXTWYDNYHK-SECBINFHSA-N 0 1 133.194 1.201 50 0 ADAAMN CC[C@@H](C)OC(=O)C=C(C)O 2522806 351307965 /nfs/dbraw/zinc/30/79/65/351307965.db2.gz QSTNBMLCULGCQE-SSDOTTSWSA-N 0 1 158.197 1.307 50 0 in-vitro ADAAMN O=Cc1cc(F)cc(F)c1O 2525741 351308988 /nfs/dbraw/zinc/30/89/88/351308988.db2.gz QGSAZWCEHUYVMW-UHFFFAOYSA-N 0 1 158.103 1.483 50 0 in-vitro ADAAMN c1csc([C@H]2CCCCN2)n1 2534023 351310429 /nfs/dbraw/zinc/31/04/29/351310429.db2.gz ILFOGJAUBNLBDZ-SSDOTTSWSA-N 0 1 168.265 1.958 50 0 in-vitro ADAAMN CC(C)CN1CCC(=O)CC1 2556461 351310953 /nfs/dbraw/zinc/31/09/53/351310953.db2.gz KMTASGXMTBUSSP-UHFFFAOYSA-N 0 1 155.241 1.307 50 0 in-vitro ADAAMN O[C@H](CN1CCCCC1)C(F)(F)F 3145420 351317143 /nfs/dbraw/zinc/31/71/43/351317143.db2.gz LUWZYKGMMYBXGG-SSDOTTSWSA-N 0 1 197.200 1.396 50 0 ADAAMN c1csc([C@@H]2CCCCN2)n1 3734754 351319016 /nfs/dbraw/zinc/31/90/16/351319016.db2.gz ILFOGJAUBNLBDZ-ZETCQYMHSA-N 0 1 168.265 1.958 50 0 in-vitro ADAAMN OC1CCN(Cc2cccnc2)CC1 3684262 351319590 /nfs/dbraw/zinc/31/95/90/351319590.db2.gz AUODTTICNNQAGC-UHFFFAOYSA-N 0 1 192.262 1.038 50 0 ADAAMN CCO[C@H]1C[C@H](C)SC(=S)N1 3764773 351320132 /nfs/dbraw/zinc/32/01/32/351320132.db2.gz IHXUKHMHAOKDFT-WDSKDSINSA-N 0 1 191.321 1.749 50 0 ADAAMN CCO[C@@H]1C[C@@H](C)SC(=S)N1 3764772 351320781 /nfs/dbraw/zinc/32/07/81/351320781.db2.gz IHXUKHMHAOKDFT-PHDIDXHHSA-N 0 1 191.321 1.749 50 0 ADAAMN C[C@@H]1C(=O)CC[N@@H+](C2CC2)[C@H]1C 4127229 351325092 /nfs/dbraw/zinc/32/50/92/351325092.db2.gz SECVTNICLPFQPY-YUMQZZPRSA-N 0 1 167.252 1.448 50 0 ADAAMN C[C@@H]1C(=O)CCN(C2CC2)[C@H]1C 4127229 351325095 /nfs/dbraw/zinc/32/50/95/351325095.db2.gz SECVTNICLPFQPY-YUMQZZPRSA-N 0 1 167.252 1.448 50 0 ADAAMN O=Cc1cncc2c(Cl)[nH]nc12 4243134 351325651 /nfs/dbraw/zinc/32/56/51/351325651.db2.gz BJYMCFNXPAADPJ-UHFFFAOYSA-N 0 1 181.582 1.424 50 0 in-vitro ADAAMN Oc1cc(F)c(F)cc1F 4262384 351326816 /nfs/dbraw/zinc/32/68/16/351326816.db2.gz ODGMYCITQAIRCI-UHFFFAOYSA-N 0 1 148.083 1.810 50 0 in-vitro ADAAMN O=Cc1cc(Cl)c(F)cc1O 4290823 351327664 /nfs/dbraw/zinc/32/76/64/351327664.db2.gz FNSUKVJZMKQSNJ-UHFFFAOYSA-N 0 1 174.558 1.997 50 0 in-vitro ADAAMN c1csc(CNC[C@@H]2CCCO2)n1 4298834 351327782 /nfs/dbraw/zinc/32/77/82/351327782.db2.gz BJQDUWDHDLFWMO-QMMMGPOBSA-N 0 1 198.291 1.412 50 0 ADAAMN COCCN1CCC(=O)[C@@H]2CCC[C@@H]21 4344154 351327919 /nfs/dbraw/zinc/32/79/19/351327919.db2.gz IUOLYOXUZNUQQK-ZJUUUORDSA-N 0 1 197.278 1.076 50 0 ADAAMN COCCN1CCC(=O)[C@H]2CCC[C@@H]21 4344153 351328060 /nfs/dbraw/zinc/32/80/60/351328060.db2.gz IUOLYOXUZNUQQK-UWVGGRQHSA-N 0 1 197.278 1.076 50 0 ADAAMN c1csc(CNC[C@H]2CCCO2)n1 4298835 351328320 /nfs/dbraw/zinc/32/83/20/351328320.db2.gz BJQDUWDHDLFWMO-MRVPVSSYSA-N 0 1 198.291 1.412 50 0 ADAAMN C[C@@H]1CCC[N@@H+](CCC(=O)[O-])C1 4502682 351329161 /nfs/dbraw/zinc/32/91/61/351329161.db2.gz QXNRINREEMVRHV-MRVPVSSYSA-N 0 1 171.240 1.193 50 0 in-vitro ADAAMN S=c1[nH]cnc2[nH]cnc12 4658290 351330743 /nfs/dbraw/zinc/33/07/43/351330743.db2.gz GLVAUDGFNGKCSF-UHFFFAOYSA-N 0 1 152.182 1.015 50 0 biogenic,fda ADAAMN CO[C@@H]1C[C@H](C)SC(=S)N1 4555291 351330092 /nfs/dbraw/zinc/33/00/92/351330092.db2.gz AMXBQGMKLKWSLI-CRCLSJGQSA-N 0 1 177.294 1.359 50 0 ADAAMN CO[C@H]1C[C@H](C)SC(=S)N1 4555289 351330168 /nfs/dbraw/zinc/33/01/68/351330168.db2.gz AMXBQGMKLKWSLI-WHFBIAKZSA-N 0 1 177.294 1.359 50 0 ADAAMN O[C@@H]1CCCN(Cc2ccccn2)C1 4558908 351330590 /nfs/dbraw/zinc/33/05/90/351330590.db2.gz AQUMROUGWVRZLQ-LLVKDONJSA-N 0 1 192.262 1.038 50 0 in-vitro ADAAMN O[C@H]1CCCN(Cc2ccccn2)C1 4558906 351330709 /nfs/dbraw/zinc/33/07/09/351330709.db2.gz AQUMROUGWVRZLQ-NSHDSACASA-N 0 1 192.262 1.038 50 0 in-vitro ADAAMN CCOc1ccc2nc(CO)[nH]c2c1 4626175 351330856 /nfs/dbraw/zinc/33/08/56/351330856.db2.gz YDASGJWFOCWHRN-UHFFFAOYSA-N 0 1 192.218 1.454 50 0 in-vitro ADAAMN CC[C@@H](C)[C@@H](N)C(=O)OC(C)(C)C 4556529 351330967 /nfs/dbraw/zinc/33/09/67/351330967.db2.gz DRWKBZREIMLHDX-HTQZYQBOSA-N 0 1 187.283 1.702 50 0 ADAAMN CC[C@@H](C)[C@H](N)C(=O)OC(C)(C)C 4556528 351330977 /nfs/dbraw/zinc/33/09/77/351330977.db2.gz DRWKBZREIMLHDX-SFYZADRCSA-N 0 1 187.283 1.702 50 0 ADAAMN c1ccc([C@H]2NCCc3nc[nH]c32)cc1 4877299 351334579 /nfs/dbraw/zinc/33/45/79/351334579.db2.gz SHIJOLLBBCZWON-LLVKDONJSA-N 0 1 199.257 1.645 50 0 biogenic,in-vitro ADAAMN OCc1nc2ccc(Cl)cc2[nH]1 5027641 351336696 /nfs/dbraw/zinc/33/66/96/351336696.db2.gz NIWRFQPRPJVQLO-UHFFFAOYSA-N 0 1 182.610 1.709 50 0 in-vitro ADAAMN Cc1[nH]nc2c1C(=O)CC(C)(C)C2 5125997 351338454 /nfs/dbraw/zinc/33/84/54/351338454.db2.gz HPTQHXKWSUVNNR-UHFFFAOYSA-N 0 1 178.235 1.873 50 0 in-vitro ADAAMN Cc1cccc2[nH]nnc12 5116315 351338832 /nfs/dbraw/zinc/33/88/32/351338832.db2.gz CMGDVUCDZOBDNL-UHFFFAOYSA-N 0 1 133.154 1.266 50 0 in-vitro ADAAMN Cc1cccc2nn[nH]c12 5116315 351338833 /nfs/dbraw/zinc/33/88/33/351338833.db2.gz CMGDVUCDZOBDNL-UHFFFAOYSA-N 0 1 133.154 1.266 50 0 in-vitro ADAAMN c1ccc([C@@H]2NCCc3nc[nH]c32)cc1 5279843 351341306 /nfs/dbraw/zinc/34/13/06/351341306.db2.gz SHIJOLLBBCZWON-NSHDSACASA-N 0 1 199.257 1.645 50 0 biogenic,in-vitro ADAAMN S=c1[nH]nc2ccc(Cl)nn12 5580487 351345048 /nfs/dbraw/zinc/34/50/48/351345048.db2.gz SRYFICSQNBECGO-UHFFFAOYSA-N 0 1 186.627 1.066 50 0 ADAAMN CCSc1n[nH]c(=S)s1 5550023 351345450 /nfs/dbraw/zinc/34/54/50/351345450.db2.gz JLJYQXMUUKOBBO-UHFFFAOYSA-N 0 1 178.307 1.939 50 0 in-vitro ADAAMN O=c1cc(O)cc2occc(O)c1-2 6119185 351350140 /nfs/dbraw/zinc/35/01/40/351350140.db2.gz NYCXYKOXLNBYID-UHFFFAOYSA-N 0 1 178.143 1.204 50 0 endogenous,in-man ADAAMN c1ccc(C[C@H]2CN2)cc1 6096624 351350362 /nfs/dbraw/zinc/35/03/62/351350362.db2.gz LKQAJXTWYDNYHK-VIFPVBQESA-N 0 1 133.194 1.201 50 0 in-vitro ADAAMN c1ccc(CNCc2ccncc2)nc1 8436762 351356118 /nfs/dbraw/zinc/35/61/18/351356118.db2.gz AZFSEYMWJVJVRY-UHFFFAOYSA-N 0 1 199.257 1.766 50 0 ADAAMN O=Cc1cn[nH]c1-c1cccs1 8701127 351357070 /nfs/dbraw/zinc/35/70/70/351357070.db2.gz DDQIKYLVCQKLHT-UHFFFAOYSA-N 0 1 178.216 1.951 50 0 in-vitro ADAAMN CC(C)C[N@H+]1CCCC[C@H]1C(=O)[O-] 8699109 351357378 /nfs/dbraw/zinc/35/73/78/351357378.db2.gz WRYBPJOTTKPNGQ-VIFPVBQESA-N 0 1 185.267 1.582 50 0 ADAAMN CC(C)C[N@H+]1CCC[C@H]1C(=O)[O-] 8699063 351357367 /nfs/dbraw/zinc/35/73/67/351357367.db2.gz FVHTZNQHKOBGHA-QMMMGPOBSA-N 0 1 171.240 1.191 50 0 in-vitro ADAAMN CC(C)C[N@H+]1CCCC[C@@H]1C(=O)[O-] 8699108 351357514 /nfs/dbraw/zinc/35/75/14/351357514.db2.gz WRYBPJOTTKPNGQ-SECBINFHSA-N 0 1 185.267 1.582 50 0 ADAAMN CC(C)C[N@H+]1CCC[C@@H]1C(=O)[O-] 8699062 351357575 /nfs/dbraw/zinc/35/75/75/351357575.db2.gz FVHTZNQHKOBGHA-MRVPVSSYSA-N 0 1 171.240 1.191 50 0 ADAAMN C[C@@H](O)c1nc2ccc(N)cc2[nH]1 10338353 351359597 /nfs/dbraw/zinc/35/95/97/351359597.db2.gz LHBIQQWXXNJTFU-RXMQYKEDSA-N 0 1 177.207 1.198 50 0 in-vitro ADAAMN O=c1[nH]c2ccccc2cc1O 9592675 351359895 /nfs/dbraw/zinc/35/98/95/351359895.db2.gz BERPCVULMUPOER-UHFFFAOYSA-N 0 1 161.160 1.234 50 0 in-vitro ADAAMN C[C@@H]1CCc2nc(CN)sc2C1 11631695 351359986 /nfs/dbraw/zinc/35/99/86/351359986.db2.gz BQHQALLUQDVGFA-ZCFIWIBFSA-N 0 1 182.292 1.727 50 0 ADAAMN c1csc([C@H]2CNCCO2)c1 11802993 351360778 /nfs/dbraw/zinc/36/07/78/351360778.db2.gz PBAULEGLRQCXKD-SSDOTTSWSA-N 0 1 169.249 1.409 50 0 in-vitro ADAAMN c1csc([C@@H]2CNCCO2)c1 11802995 351361180 /nfs/dbraw/zinc/36/11/80/351361180.db2.gz PBAULEGLRQCXKD-ZETCQYMHSA-N 0 1 169.249 1.409 50 0 in-vitro ADAAMN c1ccc([C@H]2COCCN2)cc1 11803294 351361196 /nfs/dbraw/zinc/36/11/96/351361196.db2.gz MHZXKVPCJBPNKI-SNVBAGLBSA-N 0 1 163.220 1.348 50 0 in-vitro ADAAMN CC(C)CCN1CCC(=O)CC1 12336776 351363109 /nfs/dbraw/zinc/36/31/09/351363109.db2.gz CYAPBSDGKXPORX-UHFFFAOYSA-N 0 1 169.268 1.697 50 0 in-vitro ADAAMN c1ccn2cncc2c1 12357125 351363339 /nfs/dbraw/zinc/36/33/39/351363339.db2.gz JMANUKZDKDKBJP-UHFFFAOYSA-N 0 1 118.139 1.334 50 0 in-vitro ADAAMN OCc1cnc(-c2ccccc2)[nH]1 12336505 351363555 /nfs/dbraw/zinc/36/35/55/351363555.db2.gz GGRBEFVMJHQWFG-UHFFFAOYSA-N 0 1 174.203 1.569 50 0 ADAAMN OCc1ccc2nc[nH]c2c1 12370312 351364115 /nfs/dbraw/zinc/36/41/15/351364115.db2.gz ITPDIGZAMXKBCF-UHFFFAOYSA-N 0 1 148.165 1.055 50 0 in-vitro ADAAMN O=c1[nH]c(=S)[nH]n1-c1ccccc1 12582999 351366620 /nfs/dbraw/zinc/36/66/20/351366620.db2.gz XKXUYBHAJOBULC-UHFFFAOYSA-N 0 1 193.231 1.223 50 0 ADAAMN O=C1c2nc3ccccc3nc2C1O 13477895 351368616 /nfs/dbraw/zinc/36/86/16/351368616.db2.gz KQYCKLYTVAUTRI-UHFFFAOYSA-N 0 1 186.170 1.885 50 0 ADAAMN O=C([O-])c1[nH+]ccc2[nH]ccc12 14401200 351373273 /nfs/dbraw/zinc/37/32/73/351373273.db2.gz KDGNDVIFEUMRNO-UHFFFAOYSA-N 0 1 162.148 1.261 50 0 in-vitro ADAAMN Oc1cnccc1Br 14982272 351375933 /nfs/dbraw/zinc/37/59/33/351375933.db2.gz YCVSFCXUHPVAFH-UHFFFAOYSA-N 0 1 173.997 1.550 50 0 in-vitro ADAAMN OCc1nc2ccc(F)cc2[nH]1 14987601 351376545 /nfs/dbraw/zinc/37/65/45/351376545.db2.gz WFGVOSSDGZOYNE-UHFFFAOYSA-N 0 1 166.155 1.194 50 0 in-vitro ADAAMN O=c1cc2[nH][nH]cc-2c(Cl)c1 14984196 351377253 /nfs/dbraw/zinc/37/72/53/351377253.db2.gz BUJPBASKWWMBKI-UHFFFAOYSA-N 0 1 168.583 1.922 50 0 ADAAMN OCCc1nc2ccc(F)cc2[nH]1 15635509 351378933 /nfs/dbraw/zinc/37/89/33/351378933.db2.gz SWKSVTTXULUADI-UHFFFAOYSA-N 0 1 180.182 1.237 50 0 in-vitro ADAAMN C[C@@H]1CC(=O)c2cn[nH]c2C1 16650292 351379943 /nfs/dbraw/zinc/37/99/43/351379943.db2.gz UJLZHAZPWCUTDP-YFKPBYRVSA-N 0 1 150.181 1.175 50 0 ADAAMN CCSc1n[nH]c(=O)[nH]c1=S 16927020 351380189 /nfs/dbraw/zinc/38/01/89/351380189.db2.gz GOVDUFODILYHMW-UHFFFAOYSA-N 0 1 189.265 1.352 50 0 ADAAMN CC(C)Cc1c(O)[nH]c(=O)[nH]c1=O 17044381 351382805 /nfs/dbraw/zinc/38/28/05/351382805.db2.gz CZERPPISCPPWRA-UHFFFAOYSA-N 0 1 184.195 1.059 50 0 ADAAMN Oc1ccc2nc[nH]c2c1 18543204 351384741 /nfs/dbraw/zinc/38/47/41/351384741.db2.gz KRKSOBREFNTJJY-UHFFFAOYSA-N 0 1 134.138 1.269 50 0 in-vitro ADAAMN S=c1[nH]nc2[nH]c3ccccc3n12 18179615 351384871 /nfs/dbraw/zinc/38/48/71/351384871.db2.gz BJNKXZQNKYMVMM-UHFFFAOYSA-N 0 1 190.231 1.873 50 0 in-vitro ADAAMN OCCc1cc([C@@H]2CCCCN2)no1 19686256 351393224 /nfs/dbraw/zinc/39/32/24/351393224.db2.gz RJQSJCLEFMNLBR-VIFPVBQESA-N 0 1 196.250 1.024 50 0 ADAAMN OCCc1cc([C@H]2CCCCN2)no1 19686258 351392772 /nfs/dbraw/zinc/39/27/72/351392772.db2.gz RJQSJCLEFMNLBR-SECBINFHSA-N 0 1 196.250 1.024 50 0 ADAAMN CC[C@@H](C)Nc1cc(C(=O)[O-])cc[nH+]1 19844596 351395491 /nfs/dbraw/zinc/39/54/91/351395491.db2.gz UJINVBFLHIOPES-SSDOTTSWSA-N 0 1 194.234 1.990 50 0 ADAAMN CC(C)CNc1cc(C(=O)[O-])cc[nH+]1 19844610 351395539 /nfs/dbraw/zinc/39/55/39/351395539.db2.gz VFDQHMAPBJAVSK-UHFFFAOYSA-N 0 1 194.234 1.848 50 0 ADAAMN O=Cc1cc(-c2ccccc2)n[nH]1 20270479 351402615 /nfs/dbraw/zinc/40/26/15/351402615.db2.gz AWABRMSZZMDOEI-UHFFFAOYSA-N 0 1 172.187 1.889 50 0 in-vitro ADAAMN CC(C)CC[N@H+]1CCC[C@@H]1C(=O)[O-] 20282802 351403708 /nfs/dbraw/zinc/40/37/08/351403708.db2.gz YBGMBOVYIQBCBS-SECBINFHSA-N 0 1 185.267 1.582 50 0 ADAAMN CC(C)CC[N@H+]1CCC[C@H]1C(=O)[O-] 20282806 351403772 /nfs/dbraw/zinc/40/37/72/351403772.db2.gz YBGMBOVYIQBCBS-VIFPVBQESA-N 0 1 185.267 1.582 50 0 ADAAMN O=Cc1cn[nH]c1-c1ccccn1 20357656 351404150 /nfs/dbraw/zinc/40/41/50/351404150.db2.gz RGITWTNSORYNQW-UHFFFAOYSA-N 0 1 173.175 1.284 50 0 ADAAMN Oc1cc(Cl)cnc1F 21981949 351408574 /nfs/dbraw/zinc/40/85/74/351408574.db2.gz OHFSMJDOYAPSOY-UHFFFAOYSA-N 0 1 147.536 1.580 50 0 in-vitro ADAAMN CC(C)C[N@H+]1CCC[C@H](C(=O)[O-])C1 21952117 351408886 /nfs/dbraw/zinc/40/88/86/351408886.db2.gz QVHGGOLWYJQQLF-VIFPVBQESA-N 0 1 185.267 1.439 50 0 ADAAMN CC(C)C[N@H+]1CCC[C@@H](C(=O)[O-])C1 21952115 351408940 /nfs/dbraw/zinc/40/89/40/351408940.db2.gz QVHGGOLWYJQQLF-SECBINFHSA-N 0 1 185.267 1.439 50 0 ADAAMN CC(C)CC[N@H+]1CCC[C@H](C(=O)[O-])C1 21952717 351409179 /nfs/dbraw/zinc/40/91/79/351409179.db2.gz FAPIEKZTNYPKHB-JTQLQIEISA-N 0 1 199.294 1.829 50 0 ADAAMN Oc1ccc2[nH]cnc2c1Cl 21982444 351409187 /nfs/dbraw/zinc/40/91/87/351409187.db2.gz PFMZEDSHSHUKKF-UHFFFAOYSA-N 0 1 168.583 1.922 50 0 in-vitro ADAAMN CC(C)CC[N@H+]1CCC[C@@H](C(=O)[O-])C1 21952715 351409273 /nfs/dbraw/zinc/40/92/73/351409273.db2.gz FAPIEKZTNYPKHB-SNVBAGLBSA-N 0 1 199.294 1.829 50 0 ADAAMN c1cc2n(c1)CCN[C@H]2c1ccncc1 22405215 351413107 /nfs/dbraw/zinc/41/31/07/351413107.db2.gz MPRZWCUIBYQXCV-LBPRGKRZSA-N 0 1 199.257 1.576 50 0 ADAAMN c1cc2n(c1)CCN[C@@H]2c1ccncc1 22405212 351413303 /nfs/dbraw/zinc/41/33/03/351413303.db2.gz MPRZWCUIBYQXCV-GFCCVEGCSA-N 0 1 199.257 1.576 50 0 ADAAMN C[C@@H]1C[C@H]1c1ccc(CN)o1 22221780 351413819 /nfs/dbraw/zinc/41/38/19/351413819.db2.gz HHJHAYJSCJKLHL-HTRCEHHLSA-N 0 1 151.209 1.862 50 0 in-vitro ADAAMN O=Cc1ccc(F)c(O)c1F 32192857 351427293 /nfs/dbraw/zinc/42/72/93/351427293.db2.gz NDEDPHKYSOYQOY-UHFFFAOYSA-N 0 1 158.103 1.483 50 0 in-vitro ADAAMN CCSC(=O)C=C(C)O 32190589 351427403 /nfs/dbraw/zinc/42/74/03/351427403.db2.gz OMERQNHZTBWLMZ-UHFFFAOYSA-N 0 1 146.211 1.245 50 0 ADAAMN c1ccc(Cc2nc[nH]n2)cc1 32198207 351427495 /nfs/dbraw/zinc/42/74/95/351427495.db2.gz VZEAUAKJULSHNO-UHFFFAOYSA-N 0 1 159.192 1.396 50 0 in-vitro ADAAMN OC1CCN(Cc2ccncc2)CC1 34180100 351436465 /nfs/dbraw/zinc/43/64/65/351436465.db2.gz GJWPEMSCJGJSOS-UHFFFAOYSA-N 0 1 192.262 1.038 50 0 ADAAMN OCc1cnc(-c2cccc(F)c2)[nH]1 34180074 351437054 /nfs/dbraw/zinc/43/70/54/351437054.db2.gz NWUCGPRZOIEGOW-UHFFFAOYSA-N 0 1 192.193 1.708 50 0 ADAAMN OCc1cnc(-c2ccc(F)cc2)[nH]1 34216593 351436668 /nfs/dbraw/zinc/43/66/68/351436668.db2.gz VSSRQWLMZUGXRC-UHFFFAOYSA-N 0 1 192.193 1.708 50 0 in-vitro ADAAMN O=C1N=C(c2ccccn2)CS1 34669952 351444628 /nfs/dbraw/zinc/44/46/28/351444628.db2.gz BTIRGDFIZZGHDN-UHFFFAOYSA-N 0 1 178.216 1.911 50 0 in-vitro ADAAMN O=Cc1cc2ccc[nH]c-2n1 34924683 351445724 /nfs/dbraw/zinc/44/57/24/351445724.db2.gz ATTNRYFIYJHUOG-UHFFFAOYSA-N 0 1 146.149 1.375 50 0 in-vitro ADAAMN c1ccc(CNCc2c[nH]cn2)cc1 35392856 351450388 /nfs/dbraw/zinc/45/03/88/351450388.db2.gz LSZMCCGXDXEWJW-UHFFFAOYSA-N 0 1 187.246 1.700 50 0 in-vitro ADAAMN C[C@@H]1CCC[N@H+](C[C@@H](C)C(=O)[O-])C1 35759299 351453042 /nfs/dbraw/zinc/45/30/42/351453042.db2.gz JGMDXBMPZJSQPU-RKDXNWHRSA-N 0 1 185.267 1.439 50 0 ADAAMN c1cnn(-c2ccncc2)c1 35779608 351454395 /nfs/dbraw/zinc/45/43/95/351454395.db2.gz BVQQFKCDQYLYFN-UHFFFAOYSA-N 0 1 145.165 1.267 50 0 ADAAMN O=Cc1cnn(-c2ccncc2)c1 35779351 351454464 /nfs/dbraw/zinc/45/44/64/351454464.db2.gz NRHKARYAMRAFIJ-UHFFFAOYSA-N 0 1 173.175 1.080 50 0 ADAAMN CC[C@@H](C)NCc1csnn1 36901803 351459718 /nfs/dbraw/zinc/45/97/18/351459718.db2.gz YDCGWMQYIGCNID-ZCFIWIBFSA-N 0 1 171.269 1.426 50 0 ADAAMN CC(C)(N)C(=O)OCc1ccccc1 38266572 351480119 /nfs/dbraw/zinc/48/01/19/351480119.db2.gz DPEATBWCWKCPRX-UHFFFAOYSA-N 0 1 193.246 1.467 50 0 ADAAMN c1ccc(-c2ncc3c(n2)CNC3)cc1 38579745 351482070 /nfs/dbraw/zinc/48/20/70/351482070.db2.gz SWWCXJBPXRJTLR-UHFFFAOYSA-N 0 1 197.241 1.747 50 0 in-vitro ADAAMN O=c1[nH]ccc2cc(O)c(F)cc12 39128418 351494536 /nfs/dbraw/zinc/49/45/36/351494536.db2.gz UMMHPVHCEPFMFM-UHFFFAOYSA-N 0 1 179.150 1.373 50 0 in-vitro ADAAMN C[C@@H]1CN(Cc2ccccc2)CCO1 39203211 351498033 /nfs/dbraw/zinc/49/80/33/351498033.db2.gz IZIHKVIKLYFELH-LLVKDONJSA-N 0 1 191.274 1.907 50 0 ADAAMN OCc1cnc(Cc2ccccc2)[nH]1 39369387 351501791 /nfs/dbraw/zinc/50/17/91/351501791.db2.gz XMKYXMNRMGDDGL-UHFFFAOYSA-N 0 1 188.230 1.493 50 0 in-vitro ADAAMN CC(C)CSc1nc(N)cc(N)n1 40161657 351504652 /nfs/dbraw/zinc/50/46/52/351504652.db2.gz KZKBEEOFFDBHSH-UHFFFAOYSA-N 0 1 198.295 1.389 50 0 ADAAMN CC(C)C(=O)Nc1nc(C(C)C)n[nH]1 40451266 351508084 /nfs/dbraw/zinc/50/80/84/351508084.db2.gz SLYUVNAQTRNYDK-UHFFFAOYSA-N 0 1 196.254 1.523 50 0 ADAAMN CC(C)C(=O)Nc1n[nH]c(C(C)C)n1 40451266 351508088 /nfs/dbraw/zinc/50/80/88/351508088.db2.gz SLYUVNAQTRNYDK-UHFFFAOYSA-N 0 1 196.254 1.523 50 0 ADAAMN O=Cc1nc2ccc(F)cc2[nH]1 40448825 351508100 /nfs/dbraw/zinc/50/81/00/351508100.db2.gz XTQRRWMIWMTBDL-UHFFFAOYSA-N 0 1 164.139 1.515 50 0 in-vitro ADAAMN O=Cc1cc2[nH]cccc-2n1 40448717 351508203 /nfs/dbraw/zinc/50/82/03/351508203.db2.gz DQSXESUAVDEVJI-UHFFFAOYSA-N 0 1 146.149 1.375 50 0 in-vitro ADAAMN c1nc(C2CCCC2)n[nH]1 41057819 351516286 /nfs/dbraw/zinc/51/62/86/351516286.db2.gz ZINKSVIPXHPJIU-UHFFFAOYSA-N 0 1 137.186 1.462 50 0 in-vitro ADAAMN CC(C)C[N@H+]1CC[C@H](CC(=O)[O-])C1 42784365 351525091 /nfs/dbraw/zinc/52/50/91/351525091.db2.gz INWZNCOPMDMAAP-SECBINFHSA-N 0 1 185.267 1.439 50 0 ADAAMN CC(C)C[N@H+]1CC[C@@H](CC(=O)[O-])C1 42784366 351525340 /nfs/dbraw/zinc/52/53/40/351525340.db2.gz INWZNCOPMDMAAP-VIFPVBQESA-N 0 1 185.267 1.439 50 0 ADAAMN CC(C)C[N@H+]1CCC[C@H](CC(=O)[O-])C1 42784351 351525429 /nfs/dbraw/zinc/52/54/29/351525429.db2.gz QWQPLFHJYSHPQB-SNVBAGLBSA-N 0 1 199.294 1.829 50 0 ADAAMN CC(C)C[N@H+]1CCC[C@@H](CC(=O)[O-])C1 42784352 351525524 /nfs/dbraw/zinc/52/55/24/351525524.db2.gz QWQPLFHJYSHPQB-JTQLQIEISA-N 0 1 199.294 1.829 50 0 ADAAMN O=C1N=C(Br)CS1 44118821 351535258 /nfs/dbraw/zinc/53/52/58/351535258.db2.gz ARYKMMSOJGVGNL-UHFFFAOYSA-N 0 1 180.026 1.611 50 0 in-vitro ADAAMN O=Cc1cc(C(F)(F)F)n[nH]1 47476091 351544159 /nfs/dbraw/zinc/54/41/59/351544159.db2.gz ILVBFKAVWNSXGZ-UHFFFAOYSA-N 0 1 164.086 1.241 50 0 in-vitro ADAAMN CC(C)COC[C@@H](N)c1ccco1 47844096 351545845 /nfs/dbraw/zinc/54/58/45/351545845.db2.gz AHQGMMIEDOQDHN-SECBINFHSA-N 0 1 183.251 1.952 50 0 in-vitro ADAAMN CC(C)COC[C@H](N)c1ccco1 47844095 351546331 /nfs/dbraw/zinc/54/63/31/351546331.db2.gz AHQGMMIEDOQDHN-VIFPVBQESA-N 0 1 183.251 1.952 50 0 in-vitro ADAAMN c1cc([C@H]2CNCCO2)cs1 50339934 351553434 /nfs/dbraw/zinc/55/34/34/351553434.db2.gz PVFVGKBTMYLHRE-MRVPVSSYSA-N 0 1 169.249 1.409 50 0 ADAAMN c1cc([C@@H]2CNCCO2)cs1 50339933 351553056 /nfs/dbraw/zinc/55/30/56/351553056.db2.gz PVFVGKBTMYLHRE-QMMMGPOBSA-N 0 1 169.249 1.409 50 0 ADAAMN c1ccc(CNCc2cncnc2)cc1 54766850 351574761 /nfs/dbraw/zinc/57/47/61/351574761.db2.gz FOIOEGHMVNEGRS-UHFFFAOYSA-N 0 1 199.257 1.766 50 0 ADAAMN O=C([O-])[C@H]1CC[C@@H]2CCCC[N@H+]21 57354510 351578174 /nfs/dbraw/zinc/57/81/74/351578174.db2.gz AMIOMOLVGNISHY-JGVFFNPUSA-N 0 1 169.224 1.088 50 0 in-vitro ADAAMN O=C([O-])[C@H]1CC[C@H]2CCCC[N@H+]21 57354511 351578771 /nfs/dbraw/zinc/57/87/71/351578771.db2.gz AMIOMOLVGNISHY-HTQZYQBOSA-N 0 1 169.224 1.088 50 0 in-vitro ADAAMN C[C@@H]1COCCN1Cc1ccccc1 58210011 351579978 /nfs/dbraw/zinc/57/99/78/351579978.db2.gz GXNBKAFYCHTQPI-LLVKDONJSA-N 0 1 191.274 1.907 50 0 ADAAMN CC(C)C[N@H+]1CC[C@H](C(=O)[O-])C1 62134262 351585874 /nfs/dbraw/zinc/58/58/74/351585874.db2.gz INLWBMVZZJYZIK-QMMMGPOBSA-N 0 1 171.240 1.049 50 0 in-vitro ADAAMN CC(C)C[N@H+]1CC[C@@H](C(=O)[O-])C1 62134263 351586375 /nfs/dbraw/zinc/58/63/75/351586375.db2.gz INLWBMVZZJYZIK-MRVPVSSYSA-N 0 1 171.240 1.049 50 0 in-vitro ADAAMN C[C@@H]1CN[C@@H](c2ccccc2)CO1 63003490 351590785 /nfs/dbraw/zinc/59/07/85/351590785.db2.gz NEQYKFXOOFIYJZ-MWLCHTKSSA-N 0 1 177.247 1.736 50 0 in-vitro ADAAMN CC(C)C(=O)c1cnccc1N 69844574 351599977 /nfs/dbraw/zinc/59/99/77/351599977.db2.gz YWRCDZKEGISYMG-UHFFFAOYSA-N 0 1 164.208 1.503 50 0 in-vitro ADAAMN Oc1cccc(-c2nnc[nH]2)c1 70038103 351601655 /nfs/dbraw/zinc/60/16/55/351601655.db2.gz VYGYOXRDZPLXLU-UHFFFAOYSA-N 0 1 161.164 1.177 50 0 in-vitro ADAAMN C[C@@H]1CN(C(=O)C(C)(C)C)C[C@@H](C)N1 70075686 351601886 /nfs/dbraw/zinc/60/18/86/351601886.db2.gz UROKQCLJTIMWCD-RKDXNWHRSA-N 0 1 198.310 1.241 50 0 ADAAMN c1ccc([C@]23CCCN2CCN3)cc1 71773434 351612836 /nfs/dbraw/zinc/61/28/36/351612836.db2.gz QJFWDBLABPFQPP-LBPRGKRZSA-N 0 1 188.274 1.538 50 0 ADAAMN OCc1[nH]nc2ccc(F)cc12 71618153 351612859 /nfs/dbraw/zinc/61/28/59/351612859.db2.gz FUNPPRWQIBANBU-UHFFFAOYSA-N 0 1 166.155 1.194 50 0 in-vitro ADAAMN OCc1cccc2nc[nH]c12 71789856 351613644 /nfs/dbraw/zinc/61/36/44/351613644.db2.gz VTZPQNFDQVNJAD-UHFFFAOYSA-N 0 1 148.165 1.055 50 0 in-vitro ADAAMN c1ccc([C@@]23CCCN2CCN3)cc1 71773433 351613077 /nfs/dbraw/zinc/61/30/77/351613077.db2.gz QJFWDBLABPFQPP-GFCCVEGCSA-N 0 1 188.274 1.538 50 0 ADAAMN O=Cc1cc(Cl)ncc1O 72190629 351615191 /nfs/dbraw/zinc/61/51/91/351615191.db2.gz HZSDMQCOOUNXRC-UHFFFAOYSA-N 0 1 157.556 1.253 50 0 ADAAMN O=Cc1cnc2n[nH]c(Cl)c2c1 75172836 351624210 /nfs/dbraw/zinc/62/42/10/351624210.db2.gz JVYVXXHBRGOOQM-UHFFFAOYSA-N 0 1 181.582 1.424 50 0 ADAAMN COC(=O)CC(=O)CC(C)(C)C 75085592 351624368 /nfs/dbraw/zinc/62/43/68/351624368.db2.gz KUCCHLQUZZYJIM-UHFFFAOYSA-N 0 1 172.224 1.555 50 0 ADAAMN O=Cc1c(F)ccc(O)c1Cl 75926711 351625412 /nfs/dbraw/zinc/62/54/12/351625412.db2.gz GSRXJDYHEMZYIQ-UHFFFAOYSA-N 0 1 174.558 1.997 50 0 ADAAMN O[C@H](c1ccc(F)cc1)c1nnc[nH]1 75872099 351625568 /nfs/dbraw/zinc/62/55/68/351625568.db2.gz USEUONMKIQTRMC-MRVPVSSYSA-N 0 1 193.181 1.026 50 0 in-vitro ADAAMN Oc1ccccc1-c1nnc[nH]1 78210626 351625931 /nfs/dbraw/zinc/62/59/31/351625931.db2.gz XOPCCOBUMDDPJG-UHFFFAOYSA-N 0 1 161.164 1.177 50 0 ADAAMN O=Cc1ncc(C(F)(F)F)[nH]1 82320764 351636223 /nfs/dbraw/zinc/63/62/23/351636223.db2.gz FYKPCRCNMFOTHP-UHFFFAOYSA-N 0 1 164.086 1.241 50 0 in-vitro ADAAMN c1[nH]nnc1C1CCCCC1 79069909 351629842 /nfs/dbraw/zinc/62/98/42/351629842.db2.gz IDUCEXCVQDPRCM-UHFFFAOYSA-N 0 1 151.213 1.852 50 0 ADAAMN c1ccc(-n2cnc3c2CCNC3)cc1 82383693 351635969 /nfs/dbraw/zinc/63/59/69/351635969.db2.gz YDZXAXIEQPOBPZ-UHFFFAOYSA-N 0 1 199.257 1.518 50 0 ADAAMN O=Cc1c(C2CC2)n[nH]c1Cl 82403679 351637267 /nfs/dbraw/zinc/63/72/67/351637267.db2.gz OMZPJBMWBGIUOP-UHFFFAOYSA-N 0 1 170.599 1.753 50 0 ADAAMN C[C@@H]1CCc2onc(CN)c2C1 82632851 351640291 /nfs/dbraw/zinc/64/02/91/351640291.db2.gz KQZGBXUZRDWBSK-ZCFIWIBFSA-N 0 1 166.224 1.258 50 0 ADAAMN CN1CCC(=O)CC1(C)C 83962145 351648817 /nfs/dbraw/zinc/64/88/17/351648817.db2.gz DNPNNOWIJPCHMA-UHFFFAOYSA-N 0 1 141.214 1.060 50 0 ADAAMN O=Cc1cc(C2CC2)n[nH]1 84526208 351651346 /nfs/dbraw/zinc/65/13/46/351651346.db2.gz OCFFEKPDYIAVOV-UHFFFAOYSA-N 0 1 136.154 1.100 50 0 in-vitro ADAAMN O=c1cc2[nH][nH]cc-2c(F)c1 85224298 351652630 /nfs/dbraw/zinc/65/26/30/351652630.db2.gz CPPKHLKUXJHWET-UHFFFAOYSA-N 0 1 152.128 1.408 50 0 in-vitro ADAAMN O=C1C=NN(C2CCCC2)C1 85483101 351653967 /nfs/dbraw/zinc/65/39/67/351653967.db2.gz YWCRJNSISFQOCH-UHFFFAOYSA-N 0 1 152.197 1.704 50 0 in-vitro ADAAMN Oc1cnn(C2CCCC2)c1 85483101 351653971 /nfs/dbraw/zinc/65/39/71/351653971.db2.gz YWCRJNSISFQOCH-UHFFFAOYSA-N 0 1 152.197 1.704 50 0 in-vitro ADAAMN CC[N@@H+](C)Cc1ccc(C(=O)[O-])cn1 87223914 351659209 /nfs/dbraw/zinc/65/92/09/351659209.db2.gz DPJVWDNZSQDOBF-UHFFFAOYSA-N 0 1 194.234 1.232 50 0 ADAAMN NC1(C(F)F)CCC1 87688369 351660703 /nfs/dbraw/zinc/66/07/03/351660703.db2.gz BABBZOQDMALYMY-UHFFFAOYSA-N 0 1 121.130 1.133 50 0 in-vitro ADAAMN O=c1cc(F)[nH]c(Cl)c1 95496007 351670063 /nfs/dbraw/zinc/67/00/63/351670063.db2.gz YBYPATHLBPHBSK-UHFFFAOYSA-N 0 1 147.536 1.580 50 0 ADAAMN CC(C)CCN1CC(=O)C=N1 95496015 351670226 /nfs/dbraw/zinc/67/02/26/351670226.db2.gz UDWRDNZWVROCRQ-UHFFFAOYSA-N 0 1 154.213 1.635 50 0 in-vitro ADAAMN CC(C)CCn1cc(O)cn1 95496015 351670230 /nfs/dbraw/zinc/67/02/30/351670230.db2.gz UDWRDNZWVROCRQ-UHFFFAOYSA-N 0 1 154.213 1.635 50 0 in-vitro ADAAMN O=c1ccc(Br)c(F)[nH]1 95635104 351671241 /nfs/dbraw/zinc/67/12/41/351671241.db2.gz JPOAKTBLMUSMSP-UHFFFAOYSA-N 0 1 191.987 1.277 50 0 in-vitro ADAAMN c1ccc(-n2ncc3c2CNC3)cc1 95705170 351672082 /nfs/dbraw/zinc/67/20/82/351672082.db2.gz PEMSJUWNDMCQEZ-UHFFFAOYSA-N 0 1 185.230 1.476 50 0 in-vitro ADAAMN ON1C2CC3CC(C2)CC1C3 96024137 351678448 /nfs/dbraw/zinc/67/84/48/351678448.db2.gz SFXINVPZIZMFHM-UHFFFAOYSA-N 0 1 153.225 1.639 50 0 in-vitro ADAAMN Oc1cc2c[nH]nc2cc1Cl 96035908 351679185 /nfs/dbraw/zinc/67/91/85/351679185.db2.gz AQGIELYLXHLYPI-UHFFFAOYSA-N 0 1 168.583 1.922 50 0 in-vitro ADAAMN O=Cc1c(O)ccc(Cl)c1F 96300711 351680821 /nfs/dbraw/zinc/68/08/21/351680821.db2.gz ZHXVWZNPHKBMRP-UHFFFAOYSA-N 0 1 174.558 1.997 50 0 in-vitro ADAAMN O=C1Cc2cccnc2N1 100042779 351687898 /nfs/dbraw/zinc/68/78/98/351687898.db2.gz PUYPZQKEBDHBLM-UHFFFAOYSA-N 0 1 134.138 1.269 50 0 in-vitro ADAAMN C[C@@H]1CCC[N@H+]([C@H](C)C(=O)[O-])C1 100366467 351695466 /nfs/dbraw/zinc/69/54/66/351695466.db2.gz OCZRLJCNPUUQIX-HTQZYQBOSA-N 0 1 171.240 1.191 50 0 in-vitro ADAAMN C[C@H]1C[C@@H](C)C[N@@H+]([C@H](C)C(=O)[O-])C1 101029250 351703286 /nfs/dbraw/zinc/70/32/86/351703286.db2.gz YNLZNXGLZDYWPC-HRDYMLBCSA-N 0 1 185.267 1.437 50 0 ADAAMN C[C@@H]1CCC[N@H+]([C@H](C)CC(=O)[O-])C1 101309801 351704899 /nfs/dbraw/zinc/70/48/99/351704899.db2.gz MLOBZWDEVQJGKJ-RKDXNWHRSA-N 0 1 185.267 1.582 50 0 ADAAMN Cc1c(-c2ccccc2)[nH][nH]c1=O 101370080 351705334 /nfs/dbraw/zinc/70/53/34/351705334.db2.gz LGTHDEQOOGHEIX-ZETCQYMHSA-N 0 1 174.203 1.157 50 0 ADAAMN O=c1cc(O)n(-c2ccccc2)[nH]1 102353351 351706523 /nfs/dbraw/zinc/70/65/23/351706523.db2.gz TUUGFLAHJMHZFV-UHFFFAOYSA-N 0 1 176.175 1.284 50 0 ADAAMN O=C([O-])[C@@H]1CC[C@@H]2CCCC[N@H+]21 108348201 351720904 /nfs/dbraw/zinc/72/09/04/351720904.db2.gz AMIOMOLVGNISHY-YUMQZZPRSA-N 0 1 169.224 1.088 50 0 in-vitro ADAAMN O=C([O-])[C@@H]1CC[C@H]2CCCC[N@@H+]12 108348196 351720994 /nfs/dbraw/zinc/72/09/94/351720994.db2.gz AMIOMOLVGNISHY-SFYZADRCSA-N 0 1 169.224 1.088 50 0 in-vitro ADAAMN Cc1[nH]c2cc(F)c(C(=O)[O-])cc2[nH+]1 133006594 351737598 /nfs/dbraw/zinc/73/75/98/351737598.db2.gz XYQXKHCXNTVFLU-UHFFFAOYSA-N 0 1 194.165 1.709 50 0 ADAAMN OCc1n[nH]c2c1CCCCC2 230982262 351811479 /nfs/dbraw/zinc/81/14/79/351811479.db2.gz LXGOMNGSBWXZRF-UHFFFAOYSA-N 0 1 166.224 1.171 50 0 ADAAMN Oc1cnc(Cl)cc1F 238664297 351823562 /nfs/dbraw/zinc/82/35/62/351823562.db2.gz ZZZCFDRBHNPRNB-UHFFFAOYSA-N 0 1 147.536 1.580 50 0 ADAAMN C[C@@H]1CCCC[N@@H+]1[C@H](C)CC(=O)[O-] 242548288 351828129 /nfs/dbraw/zinc/82/81/29/351828129.db2.gz LICCVDJZFCJLHJ-RKDXNWHRSA-N 0 1 185.267 1.724 50 0 ADAAMN C[C@@H]1CCCC[N@@H+]1[C@H](C)C(=O)[O-] 242722748 351828941 /nfs/dbraw/zinc/82/89/41/351828941.db2.gz XTWLLIPDGZRPDD-HTQZYQBOSA-N 0 1 171.240 1.334 50 0 in-vitro ADAAMN COC(=O)[C@H]1CCCc2cn[nH]c21 257910165 351854736 /nfs/dbraw/zinc/85/47/36/351854736.db2.gz ARGCTXHUFFXPDE-ZETCQYMHSA-N 0 1 180.207 1.003 50 0 ADAAMN COC(=O)[C@@H]1CCCc2cn[nH]c21 257910157 351854861 /nfs/dbraw/zinc/85/48/61/351854861.db2.gz ARGCTXHUFFXPDE-SSDOTTSWSA-N 0 1 180.207 1.003 50 0 ADAAMN O=C([O-])c1c[nH+]c2n1CCCCCC2 258044325 351858555 /nfs/dbraw/zinc/85/85/55/351858555.db2.gz QIWKKDYRRGQXAS-UHFFFAOYSA-N 0 1 194.234 1.698 50 0 ADAAMN O=C([O-])[C@@H]1CCC[C@@H]2CCC[N@@H+]12 307200318 351993770 /nfs/dbraw/zinc/99/37/70/351993770.db2.gz BRUFDUWNUGXYNA-SFYZADRCSA-N 0 1 169.224 1.088 50 0 ADAAMN O=C([O-])[C@@H]1CCC[C@H]2CCC[N@H+]21 307200319 351993912 /nfs/dbraw/zinc/99/39/12/351993912.db2.gz BRUFDUWNUGXYNA-YUMQZZPRSA-N 0 1 169.224 1.088 50 0 ADAAMN O=C([O-])[C@H]1CCC[C@@H]2CCC[N@H+]21 307200315 351993943 /nfs/dbraw/zinc/99/39/43/351993943.db2.gz BRUFDUWNUGXYNA-HTQZYQBOSA-N 0 1 169.224 1.088 50 0 ADAAMN O=C([O-])[C@H]1CCC[C@H]2CCC[N@H+]21 307200317 351993960 /nfs/dbraw/zinc/99/39/60/351993960.db2.gz BRUFDUWNUGXYNA-JGVFFNPUSA-N 0 1 169.224 1.088 50 0 ADAAMN C[C@@H]1CCc2[nH]nc(CO)c2C1 307431036 352012956 /nfs/dbraw/zinc/01/29/56/352012956.db2.gz WYENQVIMGHPOFA-ZCFIWIBFSA-N 0 1 166.224 1.027 50 0 ADAAMN CC[C@@]1(C(F)(F)F)CNCCO1 536949643 352189676 /nfs/dbraw/zinc/18/96/76/352189676.db2.gz FEOPNXQULKGMKG-LURJTMIESA-N 0 1 183.173 1.317 50 0 ADAAMN CNCc1c(F)cncc1F 575468181 352274459 /nfs/dbraw/zinc/27/44/59/352274459.db2.gz JSECRNCDYWJOBF-UHFFFAOYSA-N 0 1 158.151 1.079 50 0 ADAAMN c1ccc([C@H]2NCCCO2)cc1 5758237 371619178 /nfs/dbraw/zinc/61/91/78/371619178.db2.gz TVHBYFZBZQWTFS-JTQLQIEISA-N 0 1 163.220 1.695 50 0 ADAAMN O=Cc1cc(F)c(F)cc1O 16158091 371622143 /nfs/dbraw/zinc/62/21/43/371622143.db2.gz HRLWPXGNZQEUHM-UHFFFAOYSA-N 0 1 158.103 1.483 50 0 in-vitro ADAAMN Oc1cnn(Cc2ccccc2)c1 32302517 371631878 /nfs/dbraw/zinc/63/18/78/371631878.db2.gz BELUNASLYMZLPW-UHFFFAOYSA-N 0 1 174.203 1.637 50 0 in-vitro ADAAMN CN1CCC(=O)[C@H]2CCCC[C@H]21 100870915 371660976 /nfs/dbraw/zinc/66/09/76/371660976.db2.gz RITANGGXLSWSNG-DTWKUNHWSA-N 0 1 167.252 1.450 50 0 ADAAMN O=Cc1cc(-c2ccncc2)n[nH]1 20443914 375290923 /nfs/dbraw/zinc/29/09/23/375290923.db2.gz JVZCCANJMRRJHG-UHFFFAOYSA-N 0 1 173.175 1.284 50 0 ADAAMN O=Cc1cc(-c2ccccn2)n[nH]1 20443928 375291712 /nfs/dbraw/zinc/29/17/12/375291712.db2.gz BWGGGEBEZJGPHF-UHFFFAOYSA-N 0 1 173.175 1.284 50 0 in-vitro ADAAMN Cc1ccc(-c2nsc(N)n2)o1 28405276 375293217 /nfs/dbraw/zinc/29/32/17/375293217.db2.gz SAGATEPPWVUPHS-UHFFFAOYSA-N 0 1 181.220 1.519 50 0 ADAAMN c1ccc([C@@H]2NC[C@@H]3CCCN32)cc1 36108801 375295859 /nfs/dbraw/zinc/29/58/59/375295859.db2.gz RMTUSVSNYBYUDY-NWDGAFQWSA-N 0 1 188.274 1.753 50 0 ADAAMN c1ccc([C@H]2NC[C@H]3CCCN23)cc1 36108800 375296067 /nfs/dbraw/zinc/29/60/67/375296067.db2.gz RMTUSVSNYBYUDY-NEPJUHHUSA-N 0 1 188.274 1.753 50 0 ADAAMN c1ccc([C@H]2NC[C@@H]3CCCN32)cc1 36108802 375296084 /nfs/dbraw/zinc/29/60/84/375296084.db2.gz RMTUSVSNYBYUDY-RYUDHWBXSA-N 0 1 188.274 1.753 50 0 ADAAMN c1ccc([C@@H]2NC[C@H]3CCCN32)cc1 36108799 375296130 /nfs/dbraw/zinc/29/61/30/375296130.db2.gz RMTUSVSNYBYUDY-VXGBXAGGSA-N 0 1 188.274 1.753 50 0 ADAAMN c1cc(CN2CCSCC2)ccn1 71928322 375344349 /nfs/dbraw/zinc/34/43/49/375344349.db2.gz MWBSEGPRCSSWBR-UHFFFAOYSA-N 0 1 194.303 1.630 50 0 ADAAMN O=C1CC(=O)CC2(CCC2)C1 100038407 375389250 /nfs/dbraw/zinc/38/92/50/375389250.db2.gz UIGXEVGBZZHZJY-UHFFFAOYSA-N 0 1 152.193 1.479 50 0 ADAAMN c1ccc(CNC2COC2)cc1 16083055 409314382 /nfs/dbraw/zinc/31/43/82/409314382.db2.gz DSGHRPVYBGSMIO-UHFFFAOYSA-N 0 1 163.220 1.175 50 0 in-vitro ADAAMN C[N@@H+](CCC(=O)[O-])CCC(C)(C)C 37933257 409340288 /nfs/dbraw/zinc/34/02/88/409340288.db2.gz WELWNMPSMBGXFE-UHFFFAOYSA-N 0 1 187.283 1.829 50 0 in-vitro ADAAMN CC[C@H]1CCCC[N@H+]1[C@H](C)C(=O)[O-] 101029240 409446166 /nfs/dbraw/zinc/44/61/66/409446166.db2.gz XMCZWDMTMFJNEP-BDAKNGLRSA-N 0 1 185.267 1.724 50 0 ADAAMN CC[C@@H]1CCCC[N@H+]1[C@H](C)C(=O)[O-] 101029238 409446183 /nfs/dbraw/zinc/44/61/83/409446183.db2.gz XMCZWDMTMFJNEP-RKDXNWHRSA-N 0 1 185.267 1.724 50 0 ADAAMN Cc1[nH]nc2c(CO)cccc12 261506889 409528671 /nfs/dbraw/zinc/52/86/71/409528671.db2.gz CCEPUFWUPQMKHX-UHFFFAOYSA-N 0 1 162.192 1.364 50 0 ADAAMN NC1(c2noc(C3CCC3)n2)CCC1 306402540 409566057 /nfs/dbraw/zinc/56/60/57/409566057.db2.gz QIBOGTDLZHVOTH-UHFFFAOYSA-N 0 1 193.250 1.675 50 0 ADAAMN COC(=O)[C@H]1CC2(CCCC2)CN1 238359745 573334254 /nfs/dbraw/zinc/33/42/54/573334254.db2.gz YFROPDUDQLOOCA-MRVPVSSYSA-N 0 1 183.251 1.082 50 0 ADAAMN COC(=O)[C@@](C)(N)C1CCCC1 215467321 573914852 /nfs/dbraw/zinc/91/48/52/573914852.db2.gz XMAQSPHKQMOPHS-VIFPVBQESA-N 0 1 171.240 1.067 50 0 ADAAMN Cc1nc(CC(C)C)[nH]c(=O)c1F 85005091 573946572 /nfs/dbraw/zinc/94/65/72/573946572.db2.gz RWCCLAGDDVWIJI-UHFFFAOYSA-N 0 1 184.214 1.416 50 0 ADAAMN CC(C)(C)CNc1ccnc(N)n1 87820697 574044991 /nfs/dbraw/zinc/04/49/91/574044991.db2.gz UCCZKFHLOCFPRE-UHFFFAOYSA-N 0 1 180.255 1.517 50 0 ADAAMN CC(C)Oc1cccnc1C(=N)N 130839949 519784832 /nfs/dbraw/zinc/78/48/32/519784832.db2.gz QVSVQLRPDHXNOZ-UHFFFAOYSA-N 0 1 179.223 1.153 50 0 ADAAMN CCOC(=O)[C@@H](N)C1CCCCCC1 84329828 521068737 /nfs/dbraw/zinc/06/87/37/521068737.db2.gz GRJOHMIFRFCROR-JTQLQIEISA-N 0 1 199.294 1.847 50 0 ADAAMN CCOC(=O)[C@H](N)C1CCCCCC1 84329826 521255730 /nfs/dbraw/zinc/25/57/30/521255730.db2.gz GRJOHMIFRFCROR-SNVBAGLBSA-N 0 1 199.294 1.847 50 0 ADAAMN CCN1CCN(c2ccccn2)CC1 22034708 521700420 /nfs/dbraw/zinc/70/04/20/521700420.db2.gz DKGBMXZAGZYQMK-UHFFFAOYSA-N 0 1 191.278 1.224 50 0 ADAAMN CCN1C[C@@H](C)C(=O)C[C@H]1C 249692827 521726678 /nfs/dbraw/zinc/72/66/78/521726678.db2.gz NIJTYYIKYWTEQR-HTQZYQBOSA-N 0 1 155.241 1.306 50 0 ADAAMN CCN1C[C@H](C)C(=O)C[C@H]1C 249693028 521728692 /nfs/dbraw/zinc/72/86/92/521728692.db2.gz NIJTYYIKYWTEQR-JGVFFNPUSA-N 0 1 155.241 1.306 50 0 ADAAMN CSc1ccc(CN)o1 82631641 630046053 /nfs/dbraw/zinc/04/60/53/630046053.db2.gz ZHFAOELZHQSXGA-UHFFFAOYSA-N 0 1 143.211 1.460 50 0 ADAAMN CCC[N@@H+](C)C1CC(C(=O)[O-])C1 260275310 630055270 /nfs/dbraw/zinc/05/52/70/630055270.db2.gz XQSYWPFNVHXUSC-UHFFFAOYSA-N 0 1 171.240 1.191 50 0 ADAAMN CC1=CC=CC(c2nn[n-]n2)C1=[NH2+] 95213925 630059942 /nfs/dbraw/zinc/05/99/42/630059942.db2.gz PHOHLVYWEDSLIR-UHFFFAOYSA-N 0 1 175.195 1.209 50 0 ADAAMN NCc1cc(C(F)F)no1 950757342 630209763 /nfs/dbraw/zinc/20/97/63/630209763.db2.gz VNPOUDQWPHQVOQ-UHFFFAOYSA-N 0 1 148.112 1.071 50 0 ADAAMN C[C@H]1CCCc2[nH+]cc(C(=O)[O-])n21 107168382 524230147 /nfs/dbraw/zinc/23/01/47/524230147.db2.gz HOHDRALPTPPVRL-LURJTMIESA-N 0 1 180.207 1.479 50 0 ADAAMN C[C@@H]1CCCc2[nH+]cc(C(=O)[O-])n21 107168379 524434882 /nfs/dbraw/zinc/43/48/82/524434882.db2.gz HOHDRALPTPPVRL-ZCFIWIBFSA-N 0 1 180.207 1.479 50 0 ADAAMN Nc1ccc(-n2ccc(=O)[nH]2)c(F)c1 950756118 631156232 /nfs/dbraw/zinc/15/62/32/631156232.db2.gz QJOHJHACDUMHSI-UHFFFAOYSA-N 0 1 193.181 1.299 50 0 ADAAMN N[C@H](c1ccns1)C1(O)CCCC1 958527770 631163530 /nfs/dbraw/zinc/16/35/30/631163530.db2.gz HWHOBCAFCKARBN-MRVPVSSYSA-N 0 1 198.291 1.448 50 0 ADAAMN N[C@H](c1nccs1)C1(O)CCCC1 958527522 631163601 /nfs/dbraw/zinc/16/36/01/631163601.db2.gz BNANZWPKJOQNBC-SSDOTTSWSA-N 0 1 198.291 1.448 50 0 ADAAMN CCc1nc(C)[nH]c(=O)c1F 958527800 631163843 /nfs/dbraw/zinc/16/38/43/631163843.db2.gz DSZOPDVNPNFCDQ-UHFFFAOYSA-N 0 1 156.160 1.192 50 0 ADAAMN N[C@@H](c1nccs1)C1(O)CCCC1 958527523 631164118 /nfs/dbraw/zinc/16/41/18/631164118.db2.gz BNANZWPKJOQNBC-ZETCQYMHSA-N 0 1 198.291 1.448 50 0 ADAAMN N[C@@H](c1ccns1)C1(O)CCCC1 958527771 631164125 /nfs/dbraw/zinc/16/41/25/631164125.db2.gz HWHOBCAFCKARBN-QMMMGPOBSA-N 0 1 198.291 1.448 50 0 ADAAMN CCc1cc(CN(CC)CC)[nH]n1 5686742 1224162769 /nfs/dbraw/zinc/16/27/69/1224162769.db2.gz WALKAYMHDQCIKO-UHFFFAOYSA-N 0 1 181.283 1.814 50 0 ADAAMN O=Cc1nc(-c2ccccc2F)n[nH]1 95756779 1224181489 /nfs/dbraw/zinc/18/14/89/1224181489.db2.gz GYXJUVKOAMPPLZ-UHFFFAOYSA-N 0 1 191.165 1.423 50 0 ADAAMN Cc1ccn2c[nH+]c(C(=O)[O-])c2c1 107164910 525618996 /nfs/dbraw/zinc/61/89/96/525618996.db2.gz UFVHWQHXTRQQEN-UHFFFAOYSA-N 0 1 176.175 1.341 50 0 in-vitro ADAAMN CSc1nc(Br)n[nH]1 40457279 526207715 /nfs/dbraw/zinc/20/77/15/526207715.db2.gz VPIIPESHRNBIQT-UHFFFAOYSA-N 0 1 194.057 1.289 50 0 in-vitro ADAAMN c1ccc(N2CCCNC2)cc1 82014634 526480846 /nfs/dbraw/zinc/48/08/46/526480846.db2.gz NFSWLBGFGDWHRT-UHFFFAOYSA-N 0 1 162.236 1.444 50 0 ADAAMN c1nc(C2CCC2)n[nH]1 40457281 526593097 /nfs/dbraw/zinc/59/30/97/526593097.db2.gz GUXDCSDPNPVZOS-UHFFFAOYSA-N 0 1 123.159 1.072 50 0 in-vitro ADAAMN Cc1nc(C2CC2)[nH]c(=O)c1F 83138106 526770476 /nfs/dbraw/zinc/77/04/76/526770476.db2.gz FXCKDHQABXFVCN-UHFFFAOYSA-N 0 1 168.171 1.095 50 0 ADAAMN