smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[N@H+]1CCCC[C@H]1C(=O)[O-] 35297764 537797958 /nfs/dbraw/zinc/79/79/58/537797958.db2.gz QYUNZLQJXQWBFP-JTQLQIEISA-N 0 1 199.294 2.116 20 0 AEADMN C[N@@H+](CCCCC(=O)[O-])C1CCCC1 37092946 537804958 /nfs/dbraw/zinc/80/49/58/537804958.db2.gz FNJIMPASGIRZPP-UHFFFAOYSA-N 0 1 199.294 2.116 20 0 AEADMN CCOCCCNc1cccc(C)n1 37670600 537819907 /nfs/dbraw/zinc/81/99/07/537819907.db2.gz IYNGMXMHRSMOEN-UHFFFAOYSA-N 0 1 194.278 2.229 20 0 AEADMN CC(C)CCCNCc1csnn1 38054739 537823279 /nfs/dbraw/zinc/82/32/79/537823279.db2.gz TWGUZHMTMHYLQN-UHFFFAOYSA-N 0 1 199.323 2.064 20 0 AEADMN CC[C@@H]1CCC[N@H+]1CCCCC(=O)[O-] 37914297 537823569 /nfs/dbraw/zinc/82/35/69/537823569.db2.gz ZHUXFYRVJWKUHC-SNVBAGLBSA-N 0 1 199.294 2.116 20 0 AEADMN CC[C@H]1CCC[N@H+]1CCCCC(=O)[O-] 37914298 537824013 /nfs/dbraw/zinc/82/40/13/537824013.db2.gz ZHUXFYRVJWKUHC-JTQLQIEISA-N 0 1 199.294 2.116 20 0 AEADMN CCc1[nH]nc2c1CC(C)(C)CC2 685953342 537838696 /nfs/dbraw/zinc/83/86/96/537838696.db2.gz WPGVDXHZILMWNJ-UHFFFAOYSA-N 0 1 178.279 2.487 20 0 AEADMN CC(C)OCCN[C@H](C)c1ccco1 42226050 537841692 /nfs/dbraw/zinc/84/16/92/537841692.db2.gz MIYAUCUTKAOHNQ-SNVBAGLBSA-N 0 1 197.278 2.355 20 0 AEADMN CC(C)OCCN[C@@H](C)c1ccco1 42226047 537843129 /nfs/dbraw/zinc/84/31/29/537843129.db2.gz MIYAUCUTKAOHNQ-JTQLQIEISA-N 0 1 197.278 2.355 20 0 AEADMN CCC(O)=C1CCCC(C)(C)C1=O 124577821 537976025 /nfs/dbraw/zinc/97/60/25/537976025.db2.gz UVANHVNLMASFOM-QMMMGPOBSA-N 0 1 182.263 2.361 20 0 AEADMN CCCC(O)=C1CCC(C)(C)C1=O 125057686 537976570 /nfs/dbraw/zinc/97/65/70/537976570.db2.gz QFNAHBGLLXCJGM-MRVPVSSYSA-N 0 1 182.263 2.361 20 0 AEADMN CCCC(O)=C1CCC(C)(C)C1=O 125057491 537978217 /nfs/dbraw/zinc/97/82/17/537978217.db2.gz QFNAHBGLLXCJGM-QMMMGPOBSA-N 0 1 182.263 2.361 20 0 AEADMN CCC(O)=C1CCCC(C)(C)C1=O 124578047 537978483 /nfs/dbraw/zinc/97/84/83/537978483.db2.gz UVANHVNLMASFOM-MRVPVSSYSA-N 0 1 182.263 2.361 20 0 AEADMN CCC(CC)CNCC(F)F 147303309 538003802 /nfs/dbraw/zinc/00/38/02/538003802.db2.gz LXEHBTJJWGIGMF-UHFFFAOYSA-N 0 1 165.227 2.277 20 0 AEADMN Cc1nc(CNC2(C)CCC2)cs1 160001220 538042882 /nfs/dbraw/zinc/04/28/82/538042882.db2.gz FGDDAXAMMRNTLL-UHFFFAOYSA-N 0 1 196.319 2.484 20 0 AEADMN CCCC(C)(C)NCc1csnn1 162611414 538074244 /nfs/dbraw/zinc/07/42/44/538074244.db2.gz KDDISNCPGQVCQV-UHFFFAOYSA-N 0 1 199.323 2.206 20 0 AEADMN CCC(CC)CNCc1csnn1 162515774 538074371 /nfs/dbraw/zinc/07/43/71/538074371.db2.gz LVDSTTHRRUMUMA-UHFFFAOYSA-N 0 1 199.323 2.064 20 0 AEADMN CCC[NH+](CCC)Cc1c[nH]cn1 165034723 538149894 /nfs/dbraw/zinc/14/98/94/538149894.db2.gz OLYKMBSFQNKZAY-UHFFFAOYSA-N 0 1 181.283 2.032 20 0 AEADMN CC(C)CCCNCc1ccon1 165281529 538151287 /nfs/dbraw/zinc/15/12/87/538151287.db2.gz GJSKIYAJDNRKEO-UHFFFAOYSA-N 0 1 182.267 2.200 20 0 AEADMN CCC1(CNCc2cscn2)CC1 165463142 538152968 /nfs/dbraw/zinc/15/29/68/538152968.db2.gz HBBNVFMQJVXZCK-UHFFFAOYSA-N 0 1 196.319 2.423 20 0 AEADMN CC(C)(C)CCCN1CCOCC1 169080820 538179939 /nfs/dbraw/zinc/17/99/39/538179939.db2.gz XEMOVVGGJCBRCN-UHFFFAOYSA-N 0 1 185.311 2.145 20 0 AEADMN CC(C)=CCNCc1ccco1 200448395 538184158 /nfs/dbraw/zinc/18/41/58/538184158.db2.gz XGKNBGJUXBIBGM-UHFFFAOYSA-N 0 1 165.236 2.335 20 0 AEADMN CC(F)(F)CNC1CCCC1 212161151 538188951 /nfs/dbraw/zinc/18/89/51/538188951.db2.gz UPDDFGNAPFOBMQ-UHFFFAOYSA-N 0 1 163.211 2.174 20 0 AEADMN Cc1cnc(CNC2CCCCC2)o1 231788284 538219307 /nfs/dbraw/zinc/21/93/07/538219307.db2.gz ZFRGJGFZXDOMOX-UHFFFAOYSA-N 0 1 194.278 2.405 20 0 AEADMN Cc1cnc(CNC2CCCC2)o1 231787942 538221300 /nfs/dbraw/zinc/22/13/00/538221300.db2.gz LXHGOLNNZKEQJM-UHFFFAOYSA-N 0 1 180.251 2.015 20 0 AEADMN Cc1cnc(CNCCC(C)C)o1 232568166 538228428 /nfs/dbraw/zinc/22/84/28/538228428.db2.gz VJOCNVYGPOGRRT-UHFFFAOYSA-N 0 1 182.267 2.119 20 0 AEADMN CCC(C)(C)CNCc1csnn1 232918002 538232194 /nfs/dbraw/zinc/23/21/94/538232194.db2.gz JHYUHRWHDFNAGD-UHFFFAOYSA-N 0 1 199.323 2.064 20 0 AEADMN CCC[C@@H](C)NCc1ncc(C)o1 233277766 538232203 /nfs/dbraw/zinc/23/22/03/538232203.db2.gz UYLFDNYXBMZFIT-MRVPVSSYSA-N 0 1 182.267 2.261 20 0 AEADMN CCC[C@H](C)NCc1ncc(C)o1 233337821 538232310 /nfs/dbraw/zinc/23/23/10/538232310.db2.gz UYLFDNYXBMZFIT-QMMMGPOBSA-N 0 1 182.267 2.261 20 0 AEADMN CCc1ccc(CNCCF)cc1 234160687 538239339 /nfs/dbraw/zinc/23/93/39/538239339.db2.gz AFKKGJANKGSORR-UHFFFAOYSA-N 0 1 181.254 2.308 20 0 AEADMN CC(C)=CCN[C@H](C)c1nccn1C 235214687 538241713 /nfs/dbraw/zinc/24/17/13/538241713.db2.gz UURDNPGYJUVEKQ-SNVBAGLBSA-N 0 1 193.294 2.037 20 0 AEADMN CC(C)=CCN[C@H](C)c1cnccn1 235214496 538242459 /nfs/dbraw/zinc/24/24/59/538242459.db2.gz KORZVJCWOHMEEN-SNVBAGLBSA-N 0 1 191.278 2.093 20 0 AEADMN CC(C)=CCN[C@@H](C)c1cnccn1 235515477 538245497 /nfs/dbraw/zinc/24/54/97/538245497.db2.gz KORZVJCWOHMEEN-JTQLQIEISA-N 0 1 191.278 2.093 20 0 AEADMN Cc1cnc(CNCC2CCCC2)o1 235949860 538247014 /nfs/dbraw/zinc/24/70/14/538247014.db2.gz WSKVSZYRVVLVDH-UHFFFAOYSA-N 0 1 194.278 2.263 20 0 AEADMN CC(C)=CCN[C@@H](C)c1nccn1C 235515538 538248675 /nfs/dbraw/zinc/24/86/75/538248675.db2.gz UURDNPGYJUVEKQ-JTQLQIEISA-N 0 1 193.294 2.037 20 0 AEADMN Cc1ncc([C@H](C)NCCF)s1 379313196 538336919 /nfs/dbraw/zinc/33/69/19/538336919.db2.gz FSRKAKYNFPSCJW-LURJTMIESA-N 0 1 188.271 2.072 20 0 AEADMN Cc1ncc([C@@H](C)NCCF)s1 379313197 538339233 /nfs/dbraw/zinc/33/92/33/538339233.db2.gz FSRKAKYNFPSCJW-ZCFIWIBFSA-N 0 1 188.271 2.072 20 0 AEADMN CC(C)(C)CCSc1cn[nH]n1 379319454 538339939 /nfs/dbraw/zinc/33/99/39/538339939.db2.gz QPMCEMOELRWPLC-UHFFFAOYSA-N 0 1 185.296 2.333 20 0 AEADMN CC(C)CCCSc1cn[nH]n1 379323415 538345762 /nfs/dbraw/zinc/34/57/62/538345762.db2.gz PWBMTHVAVCTBTP-UHFFFAOYSA-N 0 1 185.296 2.333 20 0 AEADMN CSc1ccc(CNCCF)cc1 379352282 538357561 /nfs/dbraw/zinc/35/75/61/538357561.db2.gz AWEFEPYHEUNFEY-UHFFFAOYSA-N 0 1 199.294 2.468 20 0 AEADMN CCN(CC)[C@@H](C)c1ncc(C)o1 379360757 538362530 /nfs/dbraw/zinc/36/25/30/538362530.db2.gz CRFKQQQUBCLBGP-VIFPVBQESA-N 0 1 182.267 2.386 20 0 AEADMN CCN(CC)[C@H](C)c1ncc(C)o1 379360756 538362716 /nfs/dbraw/zinc/36/27/16/538362716.db2.gz CRFKQQQUBCLBGP-SECBINFHSA-N 0 1 182.267 2.386 20 0 AEADMN CCc1nnc(SCCC2CC2)[nH]1 379358422 538362860 /nfs/dbraw/zinc/36/28/60/538362860.db2.gz VFZMDXHEKKOFAP-UHFFFAOYSA-N 0 1 197.307 2.259 20 0 AEADMN CCc1n[nH]c(SCCC2CC2)n1 379358422 538362868 /nfs/dbraw/zinc/36/28/68/538362868.db2.gz VFZMDXHEKKOFAP-UHFFFAOYSA-N 0 1 197.307 2.259 20 0 AEADMN CCC(C)(C)CNCc1ccon1 379360682 538364181 /nfs/dbraw/zinc/36/41/81/538364181.db2.gz BLZWTLMVHZCXAG-UHFFFAOYSA-N 0 1 182.267 2.200 20 0 AEADMN C[C@@H]1C[C@@H]1CN(C)Cc1nccs1 379404066 538397234 /nfs/dbraw/zinc/39/72/34/538397234.db2.gz QSWJNPCYRBNSKI-RKDXNWHRSA-N 0 1 196.319 2.231 20 0 AEADMN C[C@@H]1C[C@H]1CN(C)Cc1nccs1 379404063 538397603 /nfs/dbraw/zinc/39/76/03/538397603.db2.gz QSWJNPCYRBNSKI-BDAKNGLRSA-N 0 1 196.319 2.231 20 0 AEADMN C[C@H]1C[C@H]1CN(C)Cc1nccs1 379404065 538398004 /nfs/dbraw/zinc/39/80/04/538398004.db2.gz QSWJNPCYRBNSKI-IUCAKERBSA-N 0 1 196.319 2.231 20 0 AEADMN C[C@H]1C[C@@H]1CN(C)Cc1nccs1 379404064 538398861 /nfs/dbraw/zinc/39/88/61/538398861.db2.gz QSWJNPCYRBNSKI-DTWKUNHWSA-N 0 1 196.319 2.231 20 0 AEADMN CC(C)[C@H](C)N(C)Cc1cnns1 379406757 538400541 /nfs/dbraw/zinc/40/05/41/538400541.db2.gz XCDNHXUPCLXWDC-QMMMGPOBSA-N 0 1 199.323 2.014 20 0 AEADMN CC(C)[C@@H](C)N(C)Cc1cnns1 379406756 538402394 /nfs/dbraw/zinc/40/23/94/538402394.db2.gz XCDNHXUPCLXWDC-MRVPVSSYSA-N 0 1 199.323 2.014 20 0 AEADMN CC[N@H+](Cc1cncs1)CC1CC1 379411637 538403993 /nfs/dbraw/zinc/40/39/93/538403993.db2.gz IQHGPQZZJCPCLC-UHFFFAOYSA-N 0 1 196.319 2.375 20 0 AEADMN CCCC[N@@H+](CC)Cc1c[nH]cn1 379418354 538409817 /nfs/dbraw/zinc/40/98/17/538409817.db2.gz VYXJWRMLRHDEII-UHFFFAOYSA-N 0 1 181.283 2.032 20 0 AEADMN COCC1(N[C@@H](C)c2ccco2)CC1 379569901 538414544 /nfs/dbraw/zinc/41/45/44/538414544.db2.gz GJONDAXASUOKGE-VIFPVBQESA-N 0 1 195.262 2.109 20 0 AEADMN COCC1(N[C@H](C)c2ccco2)CC1 379569890 538415655 /nfs/dbraw/zinc/41/56/55/538415655.db2.gz GJONDAXASUOKGE-SECBINFHSA-N 0 1 195.262 2.109 20 0 AEADMN CCCCC[C@@H]1CCC[N@H+]1CC(=O)[O-] 379573757 538415943 /nfs/dbraw/zinc/41/59/43/538415943.db2.gz JBRFUTMOGXDOOF-SNVBAGLBSA-N 0 1 199.294 2.116 20 0 AEADMN C[C@H](CCC1CC1)NCc1cocn1 379578557 538416887 /nfs/dbraw/zinc/41/68/87/538416887.db2.gz UGZJYEJZWNZLPZ-SECBINFHSA-N 0 1 194.278 2.343 20 0 AEADMN CCCCC[C@H]1CCC[N@H+]1CC(=O)[O-] 379573755 538417236 /nfs/dbraw/zinc/41/72/36/538417236.db2.gz JBRFUTMOGXDOOF-JTQLQIEISA-N 0 1 199.294 2.116 20 0 AEADMN C[C@@H](CCC1CC1)NCc1cocn1 379578558 538417258 /nfs/dbraw/zinc/41/72/58/538417258.db2.gz UGZJYEJZWNZLPZ-VIFPVBQESA-N 0 1 194.278 2.343 20 0 AEADMN CCc1cnccc1[C@H](C)NCCF 379581737 538418702 /nfs/dbraw/zinc/41/87/02/538418702.db2.gz LABVZXRIAVKWPV-VIFPVBQESA-N 0 1 196.269 2.264 20 0 AEADMN CCc1cnccc1[C@@H](C)NCCF 379581736 538419199 /nfs/dbraw/zinc/41/91/99/538419199.db2.gz LABVZXRIAVKWPV-SECBINFHSA-N 0 1 196.269 2.264 20 0 AEADMN CC[C@H](C)CN[C@H](C)c1nc(C)no1 379603389 538421232 /nfs/dbraw/zinc/42/12/32/538421232.db2.gz NUANCYQUEIJFSY-JGVFFNPUSA-N 0 1 197.282 2.075 20 0 AEADMN CC[C@@H](C)CN[C@@H](C)c1nc(C)no1 379603390 538421308 /nfs/dbraw/zinc/42/13/08/538421308.db2.gz NUANCYQUEIJFSY-SFYZADRCSA-N 0 1 197.282 2.075 20 0 AEADMN CC[C@@H](C)CN[C@H](C)c1nc(C)no1 379603388 538421502 /nfs/dbraw/zinc/42/15/02/538421502.db2.gz NUANCYQUEIJFSY-HTQZYQBOSA-N 0 1 197.282 2.075 20 0 AEADMN CC[C@H](C)CN[C@@H](C)c1nc(C)no1 379603391 538422247 /nfs/dbraw/zinc/42/22/47/538422247.db2.gz NUANCYQUEIJFSY-YUMQZZPRSA-N 0 1 197.282 2.075 20 0 AEADMN CC[C@H](CNc1cc(C)ccn1)OC 379613938 538423147 /nfs/dbraw/zinc/42/31/47/538423147.db2.gz XFKYMYGEHNCBER-SNVBAGLBSA-N 0 1 194.278 2.227 20 0 AEADMN CC[C@@H](CNc1cc(C)ccn1)OC 379613937 538423286 /nfs/dbraw/zinc/42/32/86/538423286.db2.gz XFKYMYGEHNCBER-JTQLQIEISA-N 0 1 194.278 2.227 20 0 AEADMN COc1ccccc1CN[C@H](C)CF 379661469 538427060 /nfs/dbraw/zinc/42/70/60/538427060.db2.gz QGJFXQHAOBAYOE-SECBINFHSA-N 0 1 197.253 2.143 20 0 AEADMN FCCNC1(c2ccc(F)cc2)CC1 379637308 538424351 /nfs/dbraw/zinc/42/43/51/538424351.db2.gz RWNBNYVSIYGASJ-UHFFFAOYSA-N 0 1 197.228 2.374 20 0 AEADMN CC(C)n1cc([C@@H](C)NCCF)cn1 379624237 538424753 /nfs/dbraw/zinc/42/47/53/538424753.db2.gz ISWKKBWSZVYAHJ-SECBINFHSA-N 0 1 199.273 2.084 20 0 AEADMN CC(C)C[C@@H](C)CNCc1cocn1 379642762 538424958 /nfs/dbraw/zinc/42/49/58/538424958.db2.gz WESFIWCREJXPIT-SNVBAGLBSA-N 0 1 196.294 2.446 20 0 AEADMN CC(C)n1cc([C@H](C)NCCF)cn1 379624238 538425228 /nfs/dbraw/zinc/42/52/28/538425228.db2.gz ISWKKBWSZVYAHJ-VIFPVBQESA-N 0 1 199.273 2.084 20 0 AEADMN CC(C)C[C@H](C)CNCc1cocn1 379642758 538425294 /nfs/dbraw/zinc/42/52/94/538425294.db2.gz WESFIWCREJXPIT-JTQLQIEISA-N 0 1 196.294 2.446 20 0 AEADMN FCCNC1(c2cccc(F)c2)CC1 379647230 538425848 /nfs/dbraw/zinc/42/58/48/538425848.db2.gz ZHOJUMMVKDFTTH-UHFFFAOYSA-N 0 1 197.228 2.374 20 0 AEADMN COc1cc(CNCCF)ccc1C 379655916 538426696 /nfs/dbraw/zinc/42/66/96/538426696.db2.gz KQFZBZOSLRACDJ-UHFFFAOYSA-N 0 1 197.253 2.063 20 0 AEADMN CCN(CC)Cc1nc(C)cs1 381933644 538427710 /nfs/dbraw/zinc/42/77/10/538427710.db2.gz RKDKQMAYFXQZHI-UHFFFAOYSA-N 0 1 184.308 2.293 20 0 AEADMN CCc1ccc(CN(C)C2CC2)o1 381869935 538427882 /nfs/dbraw/zinc/42/78/82/538427882.db2.gz WZMVCVNUOOJYLX-UHFFFAOYSA-N 0 1 179.263 2.436 20 0 AEADMN CCCC[C@H](C)NCc1cocn1 388253634 538430561 /nfs/dbraw/zinc/43/05/61/538430561.db2.gz AMWUTHVWHUTKHI-VIFPVBQESA-N 0 1 182.267 2.343 20 0 AEADMN CCCC[C@@H](C)NCc1cocn1 388253633 538430644 /nfs/dbraw/zinc/43/06/44/538430644.db2.gz AMWUTHVWHUTKHI-SECBINFHSA-N 0 1 182.267 2.343 20 0 AEADMN Cc1cc(CNCCF)c(C)s1 388463701 538432979 /nfs/dbraw/zinc/43/29/79/538432979.db2.gz HQHLXIXKNDTHGC-UHFFFAOYSA-N 0 1 187.283 2.424 20 0 AEADMN c1nc(CNC2(C3CC3)CC2)cs1 388593365 538434033 /nfs/dbraw/zinc/43/40/33/538434033.db2.gz BOEXBUJTSLDBDI-UHFFFAOYSA-N 0 1 194.303 2.175 20 0 AEADMN CC(C)CCCNCc1cocn1 388591734 538434052 /nfs/dbraw/zinc/43/40/52/538434052.db2.gz AVPFNIFSIMBFAY-UHFFFAOYSA-N 0 1 182.267 2.200 20 0 AEADMN FCCNCc1cc(F)cc(F)c1 388585738 538434206 /nfs/dbraw/zinc/43/42/06/538434206.db2.gz HZYPHTAXADALSD-UHFFFAOYSA-N 0 1 189.180 2.024 20 0 AEADMN C[C@H](CF)NCc1ccc(F)cc1 388719360 538436769 /nfs/dbraw/zinc/43/67/69/538436769.db2.gz RVTVCHASHAVTCY-MRVPVSSYSA-N 0 1 185.217 2.273 20 0 AEADMN COc1ccc(CN[C@H](C)CF)cc1 388811831 538437580 /nfs/dbraw/zinc/43/75/80/538437580.db2.gz DJVBOPUUACPIFY-SECBINFHSA-N 0 1 197.253 2.143 20 0 AEADMN Cc1ccc(C(C)(C)NCCF)cn1 388889033 538438522 /nfs/dbraw/zinc/43/85/22/538438522.db2.gz MOSGXWCUBIPSIV-UHFFFAOYSA-N 0 1 196.269 2.184 20 0 AEADMN CCCCN[C@@H](C)c1nnc(C)s1 388944434 538438919 /nfs/dbraw/zinc/43/89/19/538438919.db2.gz YFKZGTGGCNFQOC-ZETCQYMHSA-N 0 1 199.323 2.297 20 0 AEADMN Cc1ccc([C@H](C)NCCF)c(C)n1 389210915 538439277 /nfs/dbraw/zinc/43/92/77/538439277.db2.gz AGIKSOXOLXBSQQ-VIFPVBQESA-N 0 1 196.269 2.319 20 0 AEADMN Cc1ccc([C@@H](C)NCCF)c(C)n1 389210913 538439359 /nfs/dbraw/zinc/43/93/59/538439359.db2.gz AGIKSOXOLXBSQQ-SECBINFHSA-N 0 1 196.269 2.319 20 0 AEADMN CO[C@@H](C)CCNc1cc(C)ccn1 389264749 538439654 /nfs/dbraw/zinc/43/96/54/538439654.db2.gz HYWKQBPNJBGIFH-JTQLQIEISA-N 0 1 194.278 2.227 20 0 AEADMN CO[C@H](C)CCNc1cc(C)ccn1 389264751 538439683 /nfs/dbraw/zinc/43/96/83/538439683.db2.gz HYWKQBPNJBGIFH-SNVBAGLBSA-N 0 1 194.278 2.227 20 0 AEADMN CO[C@@H](C)CCNc1cccc(C)n1 389253186 538439794 /nfs/dbraw/zinc/43/97/94/538439794.db2.gz CYVKVWCZZSAFNW-JTQLQIEISA-N 0 1 194.278 2.227 20 0 AEADMN CO[C@H](C)CCNc1cccc(C)n1 389253187 538439855 /nfs/dbraw/zinc/43/98/55/538439855.db2.gz CYVKVWCZZSAFNW-SNVBAGLBSA-N 0 1 194.278 2.227 20 0 AEADMN FCCNCc1ccc2occc2c1 389292386 538440407 /nfs/dbraw/zinc/44/04/07/538440407.db2.gz IPIZYDXLNVYSDC-UHFFFAOYSA-N 0 1 193.221 2.492 20 0 AEADMN CC[N@@H+](CCCCC(=O)[O-])C1CCC1 389902964 538441298 /nfs/dbraw/zinc/44/12/98/538441298.db2.gz DOWLFUUZBLZECJ-UHFFFAOYSA-N 0 1 199.294 2.116 20 0 AEADMN Cc1cc2nc[nH]c2cc1F 142239771 541305827 /nfs/dbraw/zinc/30/58/27/541305827.db2.gz JFONHTQRVUGNKX-UHFFFAOYSA-N 0 1 150.156 2.010 20 0 AEADMN CCCCCNCc1ncc(C)o1 231638874 541321689 /nfs/dbraw/zinc/32/16/89/541321689.db2.gz CZICFTYDNORXJF-UHFFFAOYSA-N 0 1 182.267 2.263 20 0 AEADMN CCc1cn2c(n1)NC[C@H]1CCC[C@@H]12 234202816 541324661 /nfs/dbraw/zinc/32/46/61/541324661.db2.gz DOTSSGKPGIHOSQ-SCZZXKLOSA-N 0 1 191.278 2.212 20 0 AEADMN CCc1cn2c(n1)NCC[C@@H]2C(C)C 234177549 541324681 /nfs/dbraw/zinc/32/46/81/541324681.db2.gz QJXOYYYKZWVDEH-SNVBAGLBSA-N 0 1 193.294 2.458 20 0 AEADMN CCc1cn2c(n1)NC[C@@H]1CCC[C@H]12 234200668 541324878 /nfs/dbraw/zinc/32/48/78/541324878.db2.gz DOTSSGKPGIHOSQ-WCBMZHEXSA-N 0 1 191.278 2.212 20 0 AEADMN CCc1cn2c(n1)NC[C@@H]1CCC[C@@H]12 234202840 541324956 /nfs/dbraw/zinc/32/49/56/541324956.db2.gz DOTSSGKPGIHOSQ-WPRPVWTQSA-N 0 1 191.278 2.212 20 0 AEADMN CCc1cn2c(n1)NC[C@H]1CCC[C@H]12 234200632 541324969 /nfs/dbraw/zinc/32/49/69/541324969.db2.gz DOTSSGKPGIHOSQ-PSASIEDQSA-N 0 1 191.278 2.212 20 0 AEADMN CCc1cn2c(n1)NCC[C@H]2C(C)C 234177911 541325212 /nfs/dbraw/zinc/32/52/12/541325212.db2.gz QJXOYYYKZWVDEH-JTQLQIEISA-N 0 1 193.294 2.458 20 0 AEADMN CCc1cn2c(n1)NCC[C@H]2C1CC1 234200907 541325267 /nfs/dbraw/zinc/32/52/67/541325267.db2.gz OARSHJWARRVONA-JTQLQIEISA-N 0 1 191.278 2.212 20 0 AEADMN CCc1cn2c(n1)NCC[C@@H]2C1CC1 234197286 541325281 /nfs/dbraw/zinc/32/52/81/541325281.db2.gz OARSHJWARRVONA-SNVBAGLBSA-N 0 1 191.278 2.212 20 0 AEADMN FC(F)(F)CCN1CC=CCC1 306482951 541329097 /nfs/dbraw/zinc/32/90/97/541329097.db2.gz JSWSBEUYBIWQRN-UHFFFAOYSA-N 0 1 179.185 2.201 20 0 AEADMN CC/C=C\CC[N@@H+](CC)[C@@H](C)C(=O)[O-] 1589627092 949499803 /nfs/dbraw/zinc/49/98/03/949499803.db2.gz HFRKLBUBALBDFB-GFVADAIESA-N 0 1 199.294 2.138 20 0 AEADMN CC/C=C/CC[N@@H+](CC)[C@@H](C)C(=O)[O-] 1589627091 949500034 /nfs/dbraw/zinc/50/00/34/949500034.db2.gz HFRKLBUBALBDFB-FGEFZZPRSA-N 0 1 199.294 2.138 20 0 AEADMN CC/C=C\CC[N@@H+](CC)[C@H](C)C(=O)[O-] 1589627094 949499997 /nfs/dbraw/zinc/49/99/97/949499997.db2.gz HFRKLBUBALBDFB-JYESYGNLSA-N 0 1 199.294 2.138 20 0 AEADMN CC/C=C/CC[N@@H+](CC)[C@H](C)C(=O)[O-] 1589627095 949500217 /nfs/dbraw/zinc/50/02/17/949500217.db2.gz HFRKLBUBALBDFB-VQCYPWCPSA-N 0 1 199.294 2.138 20 0 AEADMN CCC1(CC)CCC[N@H+]1CCC(=O)[O-] 721502181 955187891 /nfs/dbraw/zinc/18/78/91/955187891.db2.gz JZNVHVJOIJBPKG-UHFFFAOYSA-N 0 1 199.294 2.116 20 0 AEADMN CCc1[nH]n(CCC(C)C)c(=O)c1C 110454864 756987558 /nfs/dbraw/zinc/98/75/58/756987558.db2.gz YOCPVBBHHWGMNK-VIFPVBQESA-N 0 1 196.294 2.277 20 0 AEADMN CCC1=NN(CCC(C)C)C(=O)[C@@H]1C 110454862 756987176 /nfs/dbraw/zinc/98/71/76/756987176.db2.gz YOCPVBBHHWGMNK-SECBINFHSA-N 0 1 196.294 2.277 20 0 AEADMN CCc1[nH]n(CCC(C)C)c(=O)c1C 110454862 756987195 /nfs/dbraw/zinc/98/71/95/756987195.db2.gz YOCPVBBHHWGMNK-SECBINFHSA-N 0 1 196.294 2.277 20 0 AEADMN CCC1=NN(CCC(C)C)C(=O)[C@H]1C 110454864 756987546 /nfs/dbraw/zinc/98/75/46/756987546.db2.gz YOCPVBBHHWGMNK-VIFPVBQESA-N 0 1 196.294 2.277 20 0 AEADMN Fc1ccc(CN2CCCCC2)cn1 198576939 757027409 /nfs/dbraw/zinc/02/74/09/757027409.db2.gz UJBGISSAQRTHOD-UHFFFAOYSA-N 0 1 194.253 2.207 20 0 AEADMN CC1(O)CN(CCC2CCCCC2)C1 300763572 757053841 /nfs/dbraw/zinc/05/38/41/757053841.db2.gz OHUOARBJUHTDMG-UHFFFAOYSA-N 0 1 197.322 2.023 20 0 AEADMN c1csc(CN2CC3(CC3)C2)c1 334742569 757118795 /nfs/dbraw/zinc/11/87/95/757118795.db2.gz KZSMICHTMVOFRK-UHFFFAOYSA-N 0 1 179.288 2.344 20 0 AEADMN CCCC[N@H+]1CCCCC[C@@H]1C(=O)[O-] 80991804 571972178 /nfs/dbraw/zinc/97/21/78/571972178.db2.gz DIAQPABPIICBLJ-SNVBAGLBSA-N 0 1 199.294 2.116 20 0 AEADMN Cc1ccc(CNC/C=C\Cl)nc1 400946286 757143750 /nfs/dbraw/zinc/14/37/50/757143750.db2.gz VLQGYZRCZPVQMW-DJWKRKHSSA-N 0 1 196.681 2.232 20 0 AEADMN Cc1ccc(CNC/C=C/Cl)nc1 400946289 757149644 /nfs/dbraw/zinc/14/96/44/757149644.db2.gz VLQGYZRCZPVQMW-GORDUTHDSA-N 0 1 196.681 2.232 20 0 AEADMN ClC(Cl)=CCN1CCCC1 403396048 757178806 /nfs/dbraw/zinc/17/88/06/757178806.db2.gz RDADUXSVTXTTKZ-UHFFFAOYSA-N 0 1 180.078 2.401 20 0 AEADMN CCCCCC[N@H+]1CCC[C@H]1C(=O)[O-] 35301191 572022365 /nfs/dbraw/zinc/02/23/65/572022365.db2.gz KERCZMSCLVQTGI-JTQLQIEISA-N 0 1 199.294 2.116 20 0 AEADMN CCC1(CNCc2cc(C)on2)CC1 687530738 757313670 /nfs/dbraw/zinc/31/36/70/757313670.db2.gz MYSKJZLALIWGRY-UHFFFAOYSA-N 0 1 194.278 2.263 20 0 AEADMN CC[N@@H+](CC=C(C)C)C(C)(C)C(=O)[O-] 61176507 957578741 /nfs/dbraw/zinc/57/87/41/957578741.db2.gz MVKZDNTWYJWOED-UHFFFAOYSA-N 0 1 199.294 2.138 20 0 AEADMN Cc1cnc(CN[C@@H]2C=CCC2)s1 698193630 757448625 /nfs/dbraw/zinc/44/86/25/757448625.db2.gz APBWAJFXFPERSA-SECBINFHSA-N 0 1 194.303 2.260 20 0 AEADMN Cc1cnc(CN[C@H]2C=CCC2)s1 698193638 757452805 /nfs/dbraw/zinc/45/28/05/757452805.db2.gz APBWAJFXFPERSA-VIFPVBQESA-N 0 1 194.303 2.260 20 0 AEADMN Cc1noc(C)c1CN[C@@H]1C=CCC1 698308889 757455039 /nfs/dbraw/zinc/45/50/39/757455039.db2.gz UKUJPSYEEQIMED-SNVBAGLBSA-N 0 1 192.262 2.100 20 0 AEADMN C1=C[C@H](NCc2ccco2)CC1 698268776 757455196 /nfs/dbraw/zinc/45/51/96/757455196.db2.gz XRAHAGCLDVMRRF-VIFPVBQESA-N 0 1 163.220 2.088 20 0 AEADMN Cc1csc(CN[C@H]2C=CCC2)n1 698282614 757455261 /nfs/dbraw/zinc/45/52/61/757455261.db2.gz DGDNZQQHICNGGT-VIFPVBQESA-N 0 1 194.303 2.260 20 0 AEADMN Cc1noc(C)c1CN[C@H]1C=CCC1 698308878 757456895 /nfs/dbraw/zinc/45/68/95/757456895.db2.gz UKUJPSYEEQIMED-JTQLQIEISA-N 0 1 192.262 2.100 20 0 AEADMN Cc1csc(CN[C@@H]2C=CCC2)n1 698282612 757457385 /nfs/dbraw/zinc/45/73/85/757457385.db2.gz DGDNZQQHICNGGT-SECBINFHSA-N 0 1 194.303 2.260 20 0 AEADMN C1=C[C@@H](NCc2ccco2)CC1 698268773 757458487 /nfs/dbraw/zinc/45/84/87/757458487.db2.gz XRAHAGCLDVMRRF-SECBINFHSA-N 0 1 163.220 2.088 20 0 AEADMN CC1(C)CN(Cc2ccno2)C1(C)C 1116339249 757592517 /nfs/dbraw/zinc/59/25/17/757592517.db2.gz YAUAYARXLKIMMX-UHFFFAOYSA-N 0 1 194.278 2.295 20 0 AEADMN CC1(NCc2cc(F)ncc2F)CC1 1117784939 757640657 /nfs/dbraw/zinc/64/06/57/757640657.db2.gz SGMZJFUDTFJREK-UHFFFAOYSA-N 0 1 198.216 2.002 20 0 AEADMN c1nnc(CSCCC2CCC2)[nH]1 1118600547 757703240 /nfs/dbraw/zinc/70/32/40/757703240.db2.gz LIUWWOUIVCMRPU-UHFFFAOYSA-N 0 1 197.307 2.228 20 0 AEADMN CCN(Cc1nc(C)c[nH]1)C(C)(C)C 1118943279 757725791 /nfs/dbraw/zinc/72/57/91/757725791.db2.gz JWTRRYGYXOTTDQ-UHFFFAOYSA-N 0 1 195.310 2.339 20 0 AEADMN Cc1ncoc1CN[C@@H]1C=CCCC1 1119445282 757768715 /nfs/dbraw/zinc/76/87/15/757768715.db2.gz KMEZBYZDGJAXMH-SNVBAGLBSA-N 0 1 192.262 2.181 20 0 AEADMN Cc1ncoc1CN[C@H]1C=CCCC1 1119445281 757770868 /nfs/dbraw/zinc/77/08/68/757770868.db2.gz KMEZBYZDGJAXMH-JTQLQIEISA-N 0 1 192.262 2.181 20 0 AEADMN Cc1ncoc1CNC/C=C\C1CC1 1119604231 757778197 /nfs/dbraw/zinc/77/81/97/757778197.db2.gz GUGSTCWSHDVJBJ-IHWYPQMZSA-N 0 1 192.262 2.039 20 0 AEADMN Cc1ncoc1CNC/C=C/C1CC1 1119604232 757782571 /nfs/dbraw/zinc/78/25/71/757782571.db2.gz GUGSTCWSHDVJBJ-NSCUHMNNSA-N 0 1 192.262 2.039 20 0 AEADMN CC[C@@H](C)[N@@H+](CC)C/C(C)=C\C(=O)[O-] 215658254 959758514 /nfs/dbraw/zinc/75/85/14/959758514.db2.gz MKEQNLWUNLFTOW-UJICNMFASA-N 0 1 199.294 2.138 20 0 AEADMN CCCC1CCN(CC(C)=O)CC1 50894256 573523525 /nfs/dbraw/zinc/52/35/25/573523525.db2.gz XKBNJGQXVPWFFC-UHFFFAOYSA-N 0 1 183.295 2.088 20 0 AEADMN C[C@H](NCc1ccco1)c1ccc[nH]1 308510398 573179507 /nfs/dbraw/zinc/17/95/07/573179507.db2.gz KQQRHBFPFAYOTL-VIFPVBQESA-N 0 1 190.246 2.459 20 0 AEADMN CCCCc1nc([C@@H](N)C(C)C)no1 41052592 573821004 /nfs/dbraw/zinc/82/10/04/573821004.db2.gz CQDOGLGUHNMZHQ-VIFPVBQESA-N 0 1 197.282 2.068 20 0 AEADMN CCCCc1nc([C@H](N)C(C)C)no1 41052591 573821266 /nfs/dbraw/zinc/82/12/66/573821266.db2.gz CQDOGLGUHNMZHQ-SECBINFHSA-N 0 1 197.282 2.068 20 0 AEADMN CC[C@@H](C)c1nc([C@@H](N)C(C)C)no1 41052669 573822963 /nfs/dbraw/zinc/82/29/63/573822963.db2.gz JTELBLOBHRCSOU-SFYZADRCSA-N 0 1 197.282 2.239 20 0 AEADMN Cc1ncccc1CNC(C)(C)CF 308762055 573838475 /nfs/dbraw/zinc/83/84/75/573838475.db2.gz YJCRGLDPUJCJGD-UHFFFAOYSA-N 0 1 196.269 2.228 20 0 AEADMN CC/C=C/CC[N@@H+](C)[C@@H](CC)C(=O)[O-] 1573831957 961030712 /nfs/dbraw/zinc/03/07/12/961030712.db2.gz LVBUSHHCNDBUSW-FGEFZZPRSA-N 0 1 199.294 2.138 20 0 AEADMN CC/C=C\CC[N@@H+](C)[C@@H](CC)C(=O)[O-] 1573831958 961031743 /nfs/dbraw/zinc/03/17/43/961031743.db2.gz LVBUSHHCNDBUSW-GFVADAIESA-N 0 1 199.294 2.138 20 0 AEADMN CC/C=C/CC[N@@H+](C)[C@H](CC)C(=O)[O-] 1573831960 961031899 /nfs/dbraw/zinc/03/18/99/961031899.db2.gz LVBUSHHCNDBUSW-VQCYPWCPSA-N 0 1 199.294 2.138 20 0 AEADMN CC/C=C\CC[N@@H+](C)[C@H](CC)C(=O)[O-] 1573831959 961032496 /nfs/dbraw/zinc/03/24/96/961032496.db2.gz LVBUSHHCNDBUSW-JYESYGNLSA-N 0 1 199.294 2.138 20 0 AEADMN CC[C@@H]1C[C@H]1CSc1nnc(C)[nH]1 1165463849 760857684 /nfs/dbraw/zinc/85/76/84/760857684.db2.gz PVQOFHQGUWPACT-SFYZADRCSA-N 0 1 197.307 2.251 20 0 AEADMN CCN(Cc1ncccc1F)C(C)C 1180540269 761490506 /nfs/dbraw/zinc/49/05/06/761490506.db2.gz KKEFSHBQTJGINC-UHFFFAOYSA-N 0 1 196.269 2.451 20 0 AEADMN CN(Cc1ncccc1F)CC1CC1 1204375375 761853384 /nfs/dbraw/zinc/85/33/84/761853384.db2.gz RGERVOJQIMQPSG-UHFFFAOYSA-N 0 1 194.253 2.063 20 0 AEADMN CCN(Cc1ccn(CC)n1)C(C)C 1205193144 761905465 /nfs/dbraw/zinc/90/54/65/761905465.db2.gz IRUBCGYXTWLAEG-UHFFFAOYSA-N 0 1 195.310 2.133 20 0 AEADMN Cc1cccnc1CN1CC(C)(C)C1 1205764105 761984409 /nfs/dbraw/zinc/98/44/09/761984409.db2.gz ZHZDNZQIFSHQOJ-UHFFFAOYSA-N 0 1 190.290 2.232 20 0 AEADMN CCC1(NCc2ncccc2F)CC1 1205917893 762021261 /nfs/dbraw/zinc/02/12/61/762021261.db2.gz PUWDHWBTUQTZOV-UHFFFAOYSA-N 0 1 194.253 2.253 20 0 AEADMN CCn1ccc(CN(C)C(C)(C)C)n1 1206400226 762086128 /nfs/dbraw/zinc/08/61/28/762086128.db2.gz HLIRNZFLRJVZOM-UHFFFAOYSA-N 0 1 195.310 2.133 20 0 AEADMN C[C@@H]1CCN(Cc2ncccc2F)C1 1207028683 762129982 /nfs/dbraw/zinc/12/99/82/762129982.db2.gz KUMNZLVQVFKMTN-SECBINFHSA-N 0 1 194.253 2.063 20 0 AEADMN CN(Cc1ncccc1F)C(C)(C)C 1207031909 762135399 /nfs/dbraw/zinc/13/53/99/762135399.db2.gz FBKYYSNODJOACN-UHFFFAOYSA-N 0 1 196.269 2.451 20 0 AEADMN CCCN(CC)Cc1ncccc1F 1207026466 762135488 /nfs/dbraw/zinc/13/54/88/762135488.db2.gz KGCNSFRJFXEOTN-UHFFFAOYSA-N 0 1 196.269 2.453 20 0 AEADMN 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KRMBUKSJPDANKI-UHFFFAOYSA-N 0 1 190.250 2.170 20 0 AEADMN CCCN(CCC)Cc1nonc1C 733897513 582680439 /nfs/dbraw/zinc/68/04/39/582680439.db2.gz GPPDYRHDSMGHIE-UHFFFAOYSA-N 0 1 197.282 2.000 20 0 AEADMN C[C@@H](NCC(C)(F)F)C1CC1 307681153 582692119 /nfs/dbraw/zinc/69/21/19/582692119.db2.gz WREBZIQTVAIETG-ZCFIWIBFSA-N 0 1 163.211 2.030 20 0 AEADMN CC(F)(F)CNCC1(C)CC1 307679648 582692170 /nfs/dbraw/zinc/69/21/70/582692170.db2.gz RSOAQUKRZYOIQO-UHFFFAOYSA-N 0 1 163.211 2.031 20 0 AEADMN CC(C)[C@H](C)NCC(C)(F)F 307681063 582692339 /nfs/dbraw/zinc/69/23/39/582692339.db2.gz WCUZBCGZCRHFLE-ZETCQYMHSA-N 0 1 165.227 2.276 20 0 AEADMN CC(C)[C@@H](C)NCC(C)(F)F 307681062 582692408 /nfs/dbraw/zinc/69/24/08/582692408.db2.gz WCUZBCGZCRHFLE-SSDOTTSWSA-N 0 1 165.227 2.276 20 0 AEADMN C[C@@H]1CCCC[N@H+]1CCCCC(=O)[O-] 20474614 582704026 /nfs/dbraw/zinc/70/40/26/582704026.db2.gz HRYCYDSLUNHOSY-SNVBAGLBSA-N 0 1 199.294 2.116 20 0 AEADMN C[C@H]1CCCC[N@H+]1CCCCC(=O)[O-] 20474615 582704213 /nfs/dbraw/zinc/70/42/13/582704213.db2.gz HRYCYDSLUNHOSY-JTQLQIEISA-N 0 1 199.294 2.116 20 0 AEADMN Cc1ccoc1CNCCOC(C)C 164708901 582704468 /nfs/dbraw/zinc/70/44/68/582704468.db2.gz YVOQMHLTZMVOBJ-UHFFFAOYSA-N 0 1 197.278 2.103 20 0 AEADMN FC(F)CN[C@@H]1CC[C@H]1C1CC1 839093735 582724817 /nfs/dbraw/zinc/72/48/17/582724817.db2.gz WIZFAMOWAZBHFP-JGVFFNPUSA-N 0 1 175.222 2.030 20 0 AEADMN FC(F)CN[C@H]1CC[C@@H]1C1CC1 839093737 582724961 /nfs/dbraw/zinc/72/49/61/582724961.db2.gz WIZFAMOWAZBHFP-SFYZADRCSA-N 0 1 175.222 2.030 20 0 AEADMN FC(F)CN[C@@H]1CC[C@@H]1C1CC1 839093734 582725558 /nfs/dbraw/zinc/72/55/58/582725558.db2.gz WIZFAMOWAZBHFP-HTQZYQBOSA-N 0 1 175.222 2.030 20 0 AEADMN FC(F)CN[C@H]1CC[C@H]1C1CC1 839093739 582725655 /nfs/dbraw/zinc/72/56/55/582725655.db2.gz WIZFAMOWAZBHFP-YUMQZZPRSA-N 0 1 175.222 2.030 20 0 AEADMN FCC(CF)NC1CC2(CCC2)C1 839123941 582726374 /nfs/dbraw/zinc/72/63/74/582726374.db2.gz XQQJVERRICTQLS-UHFFFAOYSA-N 0 1 189.249 2.216 20 0 AEADMN CCC(N)=NOCc1ccc(F)cc1 742580422 582735197 /nfs/dbraw/zinc/73/51/97/582735197.db2.gz HAWMTFWJVDTGBX-UHFFFAOYSA-N 0 1 196.225 2.234 20 0 AEADMN CCC(N)=NOCc1ccccc1C 742580732 582735497 /nfs/dbraw/zinc/73/54/97/582735497.db2.gz YAJYUVCGJKISBH-UHFFFAOYSA-N 0 1 192.262 2.403 20 0 AEADMN CCC(N)=NOCc1ccc(C)cc1 742580354 582735526 /nfs/dbraw/zinc/73/55/26/582735526.db2.gz CJCYSCPUOZHSGT-UHFFFAOYSA-N 0 1 192.262 2.403 20 0 AEADMN CCc1cnc(CN(CC)C(C)C)o1 743843217 582738019 /nfs/dbraw/zinc/73/80/19/582738019.db2.gz RHBHEXFLOGOJLV-UHFFFAOYSA-N 0 1 196.294 2.467 20 0 AEADMN CCN(Cc1ncc(C)o1)C(C)C 743842624 582738401 /nfs/dbraw/zinc/73/84/01/582738401.db2.gz IZJLNSQPMHRANC-UHFFFAOYSA-N 0 1 182.267 2.213 20 0 AEADMN COC1CN(CCC2CCCCC2)C1 744399335 582741382 /nfs/dbraw/zinc/74/13/82/582741382.db2.gz JTXPNXNDZMYONI-UHFFFAOYSA-N 0 1 197.322 2.287 20 0 AEADMN CCCN(CC)Cc1nccc(C)n1 756505298 582792079 /nfs/dbraw/zinc/79/20/79/582792079.db2.gz QEESRFHHGAZBPP-UHFFFAOYSA-N 0 1 193.294 2.017 20 0 AEADMN CCN(Cc1nccc(C)n1)C(C)C 756486828 582792321 /nfs/dbraw/zinc/79/23/21/582792321.db2.gz RNTKHEQFAYHNOC-UHFFFAOYSA-N 0 1 193.294 2.015 20 0 AEADMN FCCN1CC[C@@H]1Cc1ccccc1 759348117 582802988 /nfs/dbraw/zinc/80/29/88/582802988.db2.gz ZHGNKLMWMPANPQ-GFCCVEGCSA-N 0 1 193.265 2.273 20 0 AEADMN Cn1cccc1[C@@H]1CCCN1CCF 759332413 582801753 /nfs/dbraw/zinc/80/17/53/582801753.db2.gz LNKJQLFEKSMYGE-NSHDSACASA-N 0 1 196.269 2.132 20 0 AEADMN Cn1cccc1[C@H]1CCCN1CCF 759332412 582802041 /nfs/dbraw/zinc/80/20/41/582802041.db2.gz LNKJQLFEKSMYGE-LLVKDONJSA-N 0 1 196.269 2.132 20 0 AEADMN FCCN1CC[C@H]1Cc1ccccc1 759348118 582802764 /nfs/dbraw/zinc/80/27/64/582802764.db2.gz ZHGNKLMWMPANPQ-LBPRGKRZSA-N 0 1 193.265 2.273 20 0 AEADMN CN(CCF)CCc1ccccc1F 759344418 582803368 /nfs/dbraw/zinc/80/33/68/582803368.db2.gz YPVWICGCMFPEJN-UHFFFAOYSA-N 0 1 199.244 2.270 20 0 AEADMN Cc1cccc2c1CN(CCF)CC2 759884211 582805052 /nfs/dbraw/zinc/80/50/52/582805052.db2.gz XLMIOLUKIYIFEY-UHFFFAOYSA-N 0 1 193.265 2.323 20 0 AEADMN CON=C(N)CCCc1ccccc1 762727982 582816168 /nfs/dbraw/zinc/81/61/68/582816168.db2.gz YJNUUGWOMSRFRV-UHFFFAOYSA-N 0 1 192.262 2.138 20 0 AEADMN CC/C=C\CCN1CC(O)(C(C)C)C1 773893683 582856706 /nfs/dbraw/zinc/85/67/06/582856706.db2.gz BKBRGDUODGUBAW-WAYWQWQTSA-N 0 1 197.322 2.045 20 0 AEADMN CC/C=C/CCN1CC(O)(C(C)C)C1 773893674 582856948 /nfs/dbraw/zinc/85/69/48/582856948.db2.gz BKBRGDUODGUBAW-AATRIKPKSA-N 0 1 197.322 2.045 20 0 AEADMN CC/C(C)=C(\C)C(=O)Nc1cn[nH]c1 780889274 582878264 /nfs/dbraw/zinc/87/82/64/582878264.db2.gz OOEVAIJONHPCTI-BQYQJAHWSA-N 0 1 193.250 2.095 20 0 AEADMN CC/C(C)=C(/C)C(=O)Nc1cn[nH]c1 780889285 582879027 /nfs/dbraw/zinc/87/90/27/582879027.db2.gz OOEVAIJONHPCTI-FPLPWBNLSA-N 0 1 193.250 2.095 20 0 AEADMN CCN(Cc1ccc(F)cn1)C1CC1 787167057 582897951 /nfs/dbraw/zinc/89/79/51/582897951.db2.gz CZMIONAGTVJAKP-UHFFFAOYSA-N 0 1 194.253 2.205 20 0 AEADMN CC[C@@H](C)CN1Cc2ccncc2C1 809563452 582960875 /nfs/dbraw/zinc/96/08/75/582960875.db2.gz PUCRVACORSFPML-SNVBAGLBSA-N 0 1 190.290 2.443 20 0 AEADMN CC[C@H](C)CN1Cc2ccncc2C1 809563446 582961199 /nfs/dbraw/zinc/96/11/99/582961199.db2.gz PUCRVACORSFPML-JTQLQIEISA-N 0 1 190.290 2.443 20 0 AEADMN CC(C)CCN1Cc2ccncc2C1 809565154 582961491 /nfs/dbraw/zinc/96/14/91/582961491.db2.gz VNDRBNWUPJMYQM-UHFFFAOYSA-N 0 1 190.290 2.443 20 0 AEADMN CC(C)C(N)=NOCC1=CCCC1 842649180 582970158 /nfs/dbraw/zinc/97/01/58/582970158.db2.gz ABONUHDZVRUMDN-UHFFFAOYSA-N 0 1 182.267 2.251 20 0 AEADMN CC[C@@H](C)CON=c1ccnc(C)[nH]1 813622804 582975347 /nfs/dbraw/zinc/97/53/47/582975347.db2.gz SWPZMWCGXJFQNI-MRVPVSSYSA-N 0 1 195.266 2.175 20 0 AEADMN CC[C@H](C)CON=c1ccnc(C)[nH]1 813622805 582975491 /nfs/dbraw/zinc/97/54/91/582975491.db2.gz SWPZMWCGXJFQNI-QMMMGPOBSA-N 0 1 195.266 2.175 20 0 AEADMN CC1=CC[C@@H](NCc2ccon2)CC1 816555717 582985786 /nfs/dbraw/zinc/98/57/86/582985786.db2.gz OCBUGUBFCWXUDL-SNVBAGLBSA-N 0 1 192.262 2.263 20 0 AEADMN CC1=CC[C@H](NCc2ccon2)CC1 816555716 582985902 /nfs/dbraw/zinc/98/59/02/582985902.db2.gz OCBUGUBFCWXUDL-JTQLQIEISA-N 0 1 192.262 2.263 20 0 AEADMN CO[C@H]1CC[C@H](N2CCC=C(F)C2)C1 821401174 583029941 /nfs/dbraw/zinc/02/99/41/583029941.db2.gz BJXXJXPVFQOPHR-QWRGUYRKSA-N 0 1 199.269 2.113 20 0 AEADMN CO[C@@H]1CC[C@@H](N2CCC=C(F)C2)C1 821401169 583030004 /nfs/dbraw/zinc/03/00/04/583030004.db2.gz BJXXJXPVFQOPHR-GHMZBOCLSA-N 0 1 199.269 2.113 20 0 AEADMN CO[C@H]1CC[C@@H](N2CCC=C(F)C2)C1 821401172 583030194 /nfs/dbraw/zinc/03/01/94/583030194.db2.gz BJXXJXPVFQOPHR-MNOVXSKESA-N 0 1 199.269 2.113 20 0 AEADMN CO[C@@H]1CC[C@H](N2CCC=C(F)C2)C1 821401175 583030353 /nfs/dbraw/zinc/03/03/53/583030353.db2.gz BJXXJXPVFQOPHR-WDEREUQCSA-N 0 1 199.269 2.113 20 0 AEADMN CC(C)=CC[N@H+](C)C(C)(C)CC(=O)[O-] 1590920833 990907009 /nfs/dbraw/zinc/90/70/09/990907009.db2.gz GNUIHAOFGCLIPK-UHFFFAOYSA-N 0 1 199.294 2.138 20 0 AEADMN CCN(Cc1ccncc1F)C(C)C 823394820 583040689 /nfs/dbraw/zinc/04/06/89/583040689.db2.gz CISGPXDEHHMFPL-UHFFFAOYSA-N 0 1 196.269 2.451 20 0 AEADMN CC(C)CCCNC(CF)CF 824554853 583044370 /nfs/dbraw/zinc/04/43/70/583044370.db2.gz NXFMJBGUADLKIL-UHFFFAOYSA-N 0 1 179.254 2.320 20 0 AEADMN CC[C@H]1CC[C@H]1NC(CF)CF 824554655 583044373 /nfs/dbraw/zinc/04/43/73/583044373.db2.gz JRQXLNAIILFQHI-IONNQARKSA-N 0 1 177.238 2.072 20 0 AEADMN CC[C@H]1CC[C@@H]1NC(CF)CF 824554654 583044418 /nfs/dbraw/zinc/04/44/18/583044418.db2.gz JRQXLNAIILFQHI-CBAPKCEASA-N 0 1 177.238 2.072 20 0 AEADMN FCC(CF)NC1CCCCC1 824555273 583044515 /nfs/dbraw/zinc/04/45/15/583044515.db2.gz ROYIQPIYFCPIJB-UHFFFAOYSA-N 0 1 177.238 2.216 20 0 AEADMN CC[C@@H](NC(CF)CF)C1CCC1 824555272 583044591 /nfs/dbraw/zinc/04/45/91/583044591.db2.gz ROOJUAILKCEULA-SNVBAGLBSA-N 0 1 191.265 2.462 20 0 AEADMN C[C@H]1CCCC[C@H]1NC(CF)CF 824554609 583044716 /nfs/dbraw/zinc/04/47/16/583044716.db2.gz ILGAGBBCCQFDDC-WCBMZHEXSA-N 0 1 191.265 2.462 20 0 AEADMN CC[C@@H]1CC[C@H]1NC(CF)CF 824554656 583044806 /nfs/dbraw/zinc/04/48/06/583044806.db2.gz JRQXLNAIILFQHI-VXNVDRBHSA-N 0 1 177.238 2.072 20 0 AEADMN C[C@H](CCC1CC1)NC(CF)CF 824554687 583044907 /nfs/dbraw/zinc/04/49/07/583044907.db2.gz LDXQXPKZUJTVJN-MRVPVSSYSA-N 0 1 191.265 2.462 20 0 AEADMN C[C@@H]1CCCC[C@H]1NC(CF)CF 824554607 583044977 /nfs/dbraw/zinc/04/49/77/583044977.db2.gz ILGAGBBCCQFDDC-PSASIEDQSA-N 0 1 191.265 2.462 20 0 AEADMN CC1(C)CC(NC(CF)CF)C1 824554870 583045080 /nfs/dbraw/zinc/04/50/80/583045080.db2.gz OQBYMRIBWAGKAH-UHFFFAOYSA-N 0 1 177.238 2.072 20 0 AEADMN C[C@@H](NC(CF)CF)C1CCCC1 824555653 583045110 /nfs/dbraw/zinc/04/51/10/583045110.db2.gz WECXUHDHSMAAFB-MRVPVSSYSA-N 0 1 191.265 2.462 20 0 AEADMN C[C@@H](CCC1CC1)NC(CF)CF 824554688 583045194 /nfs/dbraw/zinc/04/51/94/583045194.db2.gz LDXQXPKZUJTVJN-QMMMGPOBSA-N 0 1 191.265 2.462 20 0 AEADMN CC[C@@H]1CC[C@@H]1NC(CF)CF 824554653 583045203 /nfs/dbraw/zinc/04/52/03/583045203.db2.gz JRQXLNAIILFQHI-APPZFPTMSA-N 0 1 177.238 2.072 20 0 AEADMN C[C@H](NC(CF)CF)C1CCCC1 824555655 583045219 /nfs/dbraw/zinc/04/52/19/583045219.db2.gz WECXUHDHSMAAFB-QMMMGPOBSA-N 0 1 191.265 2.462 20 0 AEADMN C[C@H]1CCCC[C@@H]1NC(CF)CF 824554610 583045239 /nfs/dbraw/zinc/04/52/39/583045239.db2.gz ILGAGBBCCQFDDC-WPRPVWTQSA-N 0 1 191.265 2.462 20 0 AEADMN CC[C@H](NC(CF)CF)C1CCC1 824555271 583045244 /nfs/dbraw/zinc/04/52/44/583045244.db2.gz ROOJUAILKCEULA-JTQLQIEISA-N 0 1 191.265 2.462 20 0 AEADMN C[C@@H]1CCCC[C@@H]1NC(CF)CF 824554608 583045252 /nfs/dbraw/zinc/04/52/52/583045252.db2.gz ILGAGBBCCQFDDC-SCZZXKLOSA-N 0 1 191.265 2.462 20 0 AEADMN Cc1cc(CN2CC3(CC3)C2)c(C)o1 824533689 583045256 /nfs/dbraw/zinc/04/52/56/583045256.db2.gz KGYTZUBOISDERK-UHFFFAOYSA-N 0 1 191.274 2.492 20 0 AEADMN CC1(C)CCC[C@H]1NC(CF)CF 824555303 583045451 /nfs/dbraw/zinc/04/54/51/583045451.db2.gz SCFTULZRNKKPBA-SECBINFHSA-N 0 1 191.265 2.462 20 0 AEADMN CC(C)C[C@@H](C)NC(CF)CF 824555313 583045505 /nfs/dbraw/zinc/04/55/05/583045505.db2.gz SUGFEYVFHYQNJI-MRVPVSSYSA-N 0 1 179.254 2.318 20 0 AEADMN C[C@H]1CCC[C@@H]1NC(CF)CF 824555606 583045520 /nfs/dbraw/zinc/04/55/20/583045520.db2.gz VOQPDWKAHSTINS-CBAPKCEASA-N 0 1 177.238 2.072 20 0 AEADMN FCC(CF)N[C@@H]1CC[C@@H]1C1CC1 824555316 583045557 /nfs/dbraw/zinc/04/55/57/583045557.db2.gz SXVLKBLNKKRYRV-NXEZZACHSA-N 0 1 189.249 2.072 20 0 AEADMN CCCC[C@H](C)NC(CF)CF 824555985 583045592 /nfs/dbraw/zinc/04/55/92/583045592.db2.gz YLFOUJZIPBHDNM-QMMMGPOBSA-N 0 1 179.254 2.462 20 0 AEADMN C[C@@H]1CCC[C@@H]1NC(CF)CF 824555605 583045658 /nfs/dbraw/zinc/04/56/58/583045658.db2.gz VOQPDWKAHSTINS-APPZFPTMSA-N 0 1 177.238 2.072 20 0 AEADMN FCC(CF)NC[C@H]1CC=CCC1 824555679 583045664 /nfs/dbraw/zinc/04/56/64/583045664.db2.gz WTECEPRBIFMNPB-VIFPVBQESA-N 0 1 189.249 2.240 20 0 AEADMN CC(C)C[C@H](C)NC(CF)CF 824555314 583045683 /nfs/dbraw/zinc/04/56/83/583045683.db2.gz SUGFEYVFHYQNJI-QMMMGPOBSA-N 0 1 179.254 2.318 20 0 AEADMN C[C@@H]1CCC[C@H]1NC(CF)CF 824555609 583045712 /nfs/dbraw/zinc/04/57/12/583045712.db2.gz VOQPDWKAHSTINS-VXNVDRBHSA-N 0 1 177.238 2.072 20 0 AEADMN CC1CCC(NC(CF)CF)CC1 824555832 583045721 /nfs/dbraw/zinc/04/57/21/583045721.db2.gz 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CC[C@@H]1CC[C@H](C)[N@H+]1Cc1ccon1 335949644 346429853 /nfs/dbraw/zinc/42/98/53/346429853.db2.gz NOEOCRMQGRHSPB-GXSJLCMTSA-N 0 1 194.278 2.438 20 0 AEADMN CC[C@H]1CC[C@H](C)[N@H+]1Cc1ccon1 335949647 346429869 /nfs/dbraw/zinc/42/98/69/346429869.db2.gz NOEOCRMQGRHSPB-ONGXEEELSA-N 0 1 194.278 2.438 20 0 AEADMN C[C@H]1C[C@@H](C)C[N@@H+](Cc2ccon2)C1 335990952 346431979 /nfs/dbraw/zinc/43/19/79/346431979.db2.gz VMFMGICFQJFXCW-AOOOYVTPSA-N 0 1 194.278 2.153 20 0 AEADMN C[C@H]1C[C@@H](C)CN(Cc2ccon2)C1 335990952 346431982 /nfs/dbraw/zinc/43/19/82/346431982.db2.gz VMFMGICFQJFXCW-AOOOYVTPSA-N 0 1 194.278 2.153 20 0 AEADMN C[C@H]1C[C@H](C)CN(Cc2ccon2)C1 335990954 346432130 /nfs/dbraw/zinc/43/21/30/346432130.db2.gz VMFMGICFQJFXCW-UWVGGRQHSA-N 0 1 194.278 2.153 20 0 AEADMN Cc1cc(CN(C)[C@@H]2CC2(C)C)on1 336006181 346432559 /nfs/dbraw/zinc/43/25/59/346432559.db2.gz MYGXZDDKBKTUHB-SNVBAGLBSA-N 0 1 194.278 2.213 20 0 AEADMN CC[C@@H]1CC[C@@H](C)[N@@H+]1Cc1c[nH]cn1 335996719 346432581 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346460246 /nfs/dbraw/zinc/46/02/46/346460246.db2.gz ZJGTUAHVNYJHQD-NEPJUHHUSA-N 0 1 195.306 2.206 20 0 AEADMN CC[C@H]1CN([C@H]2C=CCCC2)CCO1 336386783 346460297 /nfs/dbraw/zinc/46/02/97/346460297.db2.gz ZJGTUAHVNYJHQD-RYUDHWBXSA-N 0 1 195.306 2.206 20 0 AEADMN CC[C@@H]1CN([C@H]2C=CCCC2)CCO1 336386782 346460314 /nfs/dbraw/zinc/46/03/14/346460314.db2.gz ZJGTUAHVNYJHQD-NWDGAFQWSA-N 0 1 195.306 2.206 20 0 AEADMN CC1=CC[N@@H+](Cc2cccn2C)CC1 336436020 346462836 /nfs/dbraw/zinc/46/28/36/346462836.db2.gz VQJUFNKPMFNACY-UHFFFAOYSA-N 0 1 190.290 2.177 20 0 AEADMN C[C@H]1c2cccn2CC[N@@H+]1CC1CC1 336467311 346464558 /nfs/dbraw/zinc/46/45/58/346464558.db2.gz ROCSFRHHLJZISM-JTQLQIEISA-N 0 1 190.290 2.275 20 0 AEADMN Cc1cnc(CN2C[C@@H](C)C[C@H]2C)o1 336486098 346466838 /nfs/dbraw/zinc/46/68/38/346466838.db2.gz MQSVKCJFDNMRFY-DTWKUNHWSA-N 0 1 194.278 2.213 20 0 AEADMN Cc1cnc(CN2C[C@H](C)C[C@H]2C)o1 336486100 346466979 /nfs/dbraw/zinc/46/69/79/346466979.db2.gz MQSVKCJFDNMRFY-RKDXNWHRSA-N 0 1 194.278 2.213 20 0 AEADMN Cc1cnc(CN2C[C@H](C)C[C@@H]2C)o1 336486097 346467031 /nfs/dbraw/zinc/46/70/31/346467031.db2.gz MQSVKCJFDNMRFY-BDAKNGLRSA-N 0 1 194.278 2.213 20 0 AEADMN Cc1cnc(CN2CCC(C)(C)C2)o1 336486079 346467256 /nfs/dbraw/zinc/46/72/56/346467256.db2.gz KEFOVMQZQVRLGI-UHFFFAOYSA-N 0 1 194.278 2.215 20 0 AEADMN Cc1cnc(CN2C[C@@H](C)C[C@@H]2C)o1 336486099 346467471 /nfs/dbraw/zinc/46/74/71/346467471.db2.gz MQSVKCJFDNMRFY-IUCAKERBSA-N 0 1 194.278 2.213 20 0 AEADMN CN(Cc1ccon1)C1CCCC1 336552350 346470654 /nfs/dbraw/zinc/47/06/54/346470654.db2.gz LGKHSUWAJIRWAV-UHFFFAOYSA-N 0 1 180.251 2.049 20 0 AEADMN Cc1cnc(CN2CC[C@H](C)[C@H]2C)o1 336554149 346472947 /nfs/dbraw/zinc/47/29/47/346472947.db2.gz ZPBUGXABVMSSFO-WCBMZHEXSA-N 0 1 194.278 2.213 20 0 AEADMN Cc1nc(CN2CC[C@@H](C)C2)cs1 336554274 346473087 /nfs/dbraw/zinc/47/30/87/346473087.db2.gz PGBISBQNRDLKBG-MRVPVSSYSA-N 0 1 196.319 2.293 20 0 AEADMN Cc1cnc(CN2CC[C@@H](C)[C@@H]2C)o1 336554148 346473149 /nfs/dbraw/zinc/47/31/49/346473149.db2.gz 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SAIXPXFHASBEQM-LLVKDONJSA-N 0 1 191.274 2.268 20 0 AEADMN CC/C=C\CC[N@@H+](CC)CCC(=O)[O-] 652464549 409357737 /nfs/dbraw/zinc/35/77/37/409357737.db2.gz JGVUWAPSHCNBFW-WAYWQWQTSA-N 0 1 199.294 2.139 20 0 AEADMN CC/C=C\CC[N@H+](CCC)CC(=O)[O-] 652465176 409358024 /nfs/dbraw/zinc/35/80/24/409358024.db2.gz JTFSDVKFROGAPM-WAYWQWQTSA-N 0 1 199.294 2.139 20 0 AEADMN CC/C=C/CC[N@@H+](CC)CCC(=O)[O-] 652464548 409358175 /nfs/dbraw/zinc/35/81/75/409358175.db2.gz JGVUWAPSHCNBFW-AATRIKPKSA-N 0 1 199.294 2.139 20 0 AEADMN CC/C=C/CC[N@H+](CCC)CC(=O)[O-] 652465175 409358527 /nfs/dbraw/zinc/35/85/27/409358527.db2.gz JTFSDVKFROGAPM-AATRIKPKSA-N 0 1 199.294 2.139 20 0 AEADMN CCN(CC(C)=O)Cc1ccccc1 48013544 409369106 /nfs/dbraw/zinc/36/91/06/409369106.db2.gz MISULURSONFXTA-UHFFFAOYSA-N 0 1 191.274 2.098 20 0 AEADMN CCCN(Cc1nccn1C)C(C)C 653797159 409379411 /nfs/dbraw/zinc/37/94/11/409379411.db2.gz PNVLBEJDPAXFNP-UHFFFAOYSA-N 0 1 195.310 2.041 20 0 AEADMN CCCN(Cc1ncccn1)C(C)C 653798865 409380186 /nfs/dbraw/zinc/38/01/86/409380186.db2.gz RQSUTGSPQREDCB-UHFFFAOYSA-N 0 1 193.294 2.097 20 0 AEADMN CCCN(Cc1ccon1)C(C)C 653797648 409380654 /nfs/dbraw/zinc/38/06/54/409380654.db2.gz LEHAQSNGSCHMBR-UHFFFAOYSA-N 0 1 182.267 2.295 20 0 AEADMN CCCN(Cc1cnns1)C(C)C 653798723 409380943 /nfs/dbraw/zinc/38/09/43/409380943.db2.gz OWYPXWBNHGJNCJ-UHFFFAOYSA-N 0 1 199.323 2.159 20 0 AEADMN CCC[N@H+]1CCCC[C@@H]1CCC(=O)[O-] 50924616 409381041 /nfs/dbraw/zinc/38/10/41/409381041.db2.gz QDXJZVQUYGHDGO-SNVBAGLBSA-N 0 1 199.294 2.116 20 0 AEADMN CCC[N@H+]1CCCC[C@H]1CCC(=O)[O-] 50924618 409382135 /nfs/dbraw/zinc/38/21/35/409382135.db2.gz QDXJZVQUYGHDGO-JTQLQIEISA-N 0 1 199.294 2.116 20 0 AEADMN CCC1(CC)CCN(CC(C)=O)CC1 62954990 409405003 /nfs/dbraw/zinc/40/50/03/409405003.db2.gz SELKKBZAKNIVFA-UHFFFAOYSA-N 0 1 197.322 2.478 20 0 AEADMN Cc1cc(CN(C)[C@H](C)C2CC2)no1 69348254 409408138 /nfs/dbraw/zinc/40/81/38/409408138.db2.gz ULACTDVDBPZNKY-SECBINFHSA-N 0 1 194.278 2.213 20 0 AEADMN Cc1cc(CN(C)[C@@H](C)C2CC2)no1 69348252 409408560 /nfs/dbraw/zinc/40/85/60/409408560.db2.gz ULACTDVDBPZNKY-VIFPVBQESA-N 0 1 194.278 2.213 20 0 AEADMN C[C@H](CC1CC1)NCC(F)F 69665574 409409569 /nfs/dbraw/zinc/40/95/69/409409569.db2.gz NAEFVVSZGANNJN-ZCFIWIBFSA-N 0 1 163.211 2.030 20 0 AEADMN C[C@@H](CC1CC1)NCC(F)F 69665572 409410036 /nfs/dbraw/zinc/41/00/36/409410036.db2.gz NAEFVVSZGANNJN-LURJTMIESA-N 0 1 163.211 2.030 20 0 AEADMN C[C@@H](NCC(F)F)C1CCCC1 69804896 409414125 /nfs/dbraw/zinc/41/41/25/409414125.db2.gz PZYLPPWBRUXKNB-SSDOTTSWSA-N 0 1 177.238 2.420 20 0 AEADMN C[C@H](NCC(F)F)C1CCCC1 69804894 409414933 /nfs/dbraw/zinc/41/49/33/409414933.db2.gz PZYLPPWBRUXKNB-ZETCQYMHSA-N 0 1 177.238 2.420 20 0 AEADMN CC1(NCc2cscn2)CC=CC1 655814186 409418009 /nfs/dbraw/zinc/41/80/09/409418009.db2.gz ISWFLARIDIPOKR-UHFFFAOYSA-N 0 1 194.303 2.341 20 0 AEADMN CCCCC[N@@H+](CC(=O)[O-])C1CCC1 655936440 409420581 /nfs/dbraw/zinc/42/05/81/409420581.db2.gz FZPRIBSOBSKYKM-UHFFFAOYSA-N 0 1 199.294 2.116 20 0 AEADMN C[C@H]1CCC[N@H+]1CCCCCC(=O)[O-] 70595978 409430174 /nfs/dbraw/zinc/43/01/74/409430174.db2.gz ZNGPPJADERIZGJ-JTQLQIEISA-N 0 1 199.294 2.116 20 0 AEADMN C[C@@H]1CCC[N@H+]1CCCCCC(=O)[O-] 70595977 409430314 /nfs/dbraw/zinc/43/03/14/409430314.db2.gz ZNGPPJADERIZGJ-SNVBAGLBSA-N 0 1 199.294 2.116 20 0 AEADMN CC[N@@H+](CCCCCC(=O)[O-])C1CC1 70595959 409430480 /nfs/dbraw/zinc/43/04/80/409430480.db2.gz WIMJDBSXPPEOHX-UHFFFAOYSA-N 0 1 199.294 2.116 20 0 AEADMN c1cc(CNC2CC3(CCC3)C2)no1 656504159 409437816 /nfs/dbraw/zinc/43/78/16/409437816.db2.gz PIZJKWLZVFSLNI-UHFFFAOYSA-N 0 1 192.262 2.097 20 0 AEADMN c1nc(CNC2CC3(CCC3)C2)co1 656501073 409438550 /nfs/dbraw/zinc/43/85/50/409438550.db2.gz UJIBSCCDBQTUPY-UHFFFAOYSA-N 0 1 192.262 2.097 20 0 AEADMN FC(F)CN[C@H]1CC[C@@H]1C1CCC1 656610033 409442900 /nfs/dbraw/zinc/44/29/00/409442900.db2.gz CGZNXTXPNHMKEZ-BDAKNGLRSA-N 0 1 189.249 2.420 20 0 AEADMN FC(F)CN[C@H]1CC[C@H]1C1CCC1 656610035 409443362 /nfs/dbraw/zinc/44/33/62/409443362.db2.gz CGZNXTXPNHMKEZ-IUCAKERBSA-N 0 1 189.249 2.420 20 0 AEADMN FC(F)CN[C@@H]1CC[C@@H]1C1CCC1 656610036 409443460 /nfs/dbraw/zinc/44/34/60/409443460.db2.gz CGZNXTXPNHMKEZ-RKDXNWHRSA-N 0 1 189.249 2.420 20 0 AEADMN FC(F)CN[C@@H]1CC[C@H]1C1CCC1 656610034 409443825 /nfs/dbraw/zinc/44/38/25/409443825.db2.gz CGZNXTXPNHMKEZ-DTWKUNHWSA-N 0 1 189.249 2.420 20 0 AEADMN COC1(C)CN(CCCC(C)C)C1 656621254 409444620 /nfs/dbraw/zinc/44/46/20/409444620.db2.gz UKWAIXDLQZRYJV-UHFFFAOYSA-N 0 1 185.311 2.143 20 0 AEADMN CCCCCOC1CN(CC2CC2)C1 656668817 409444912 /nfs/dbraw/zinc/44/49/12/409444912.db2.gz VPFKWOZSUIWPGX-UHFFFAOYSA-N 0 1 197.322 2.287 20 0 AEADMN CCOC1CN(CCCC(C)C)C1 656657903 409445055 /nfs/dbraw/zinc/44/50/55/409445055.db2.gz JKVIBOPFEOUOPJ-UHFFFAOYSA-N 0 1 185.311 2.143 20 0 AEADMN CCOC1CN(C[C@H](C)CC(C)C)C1 656657137 409445288 /nfs/dbraw/zinc/44/52/88/409445288.db2.gz XMSXGKCVNWQEHY-LLVKDONJSA-N 0 1 199.338 2.389 20 0 AEADMN CCOC1CN(C[C@@H](C)CC(C)C)C1 656657138 409446014 /nfs/dbraw/zinc/44/60/14/409446014.db2.gz XMSXGKCVNWQEHY-NSHDSACASA-N 0 1 199.338 2.389 20 0 AEADMN CCCCn1[nH]c(C(C)C)cc1=O 103516796 409449672 /nfs/dbraw/zinc/44/96/72/409449672.db2.gz LMWSDYNKXACXTP-UHFFFAOYSA-N 0 1 182.267 2.031 20 0 AEADMN CCCCn1[nH]c(CCC)cc1=O 103516792 409449757 /nfs/dbraw/zinc/44/97/57/409449757.db2.gz WHSQYHBIBJSXKW-UHFFFAOYSA-N 0 1 182.267 2.175 20 0 AEADMN CCCc1cc(=O)n([C@@H](C)C2CC2)[nH]1 104173742 409452166 /nfs/dbraw/zinc/45/21/66/409452166.db2.gz XASHKTQSBVFALS-QMMMGPOBSA-N 0 1 194.278 2.173 20 0 AEADMN Cc1[nH]n(C2CCCCC2)c(=O)c1C 104168939 409452218 /nfs/dbraw/zinc/45/22/18/409452218.db2.gz QVJQHJXAJOCZOH-QMMMGPOBSA-N 0 1 194.278 2.173 20 0 AEADMN CCC(CC)n1[nH]c(C)c(C)c1=O 104173117 409452280 /nfs/dbraw/zinc/45/22/80/409452280.db2.gz MNLLOEJRZQAPIL-SSDOTTSWSA-N 0 1 182.267 2.029 20 0 AEADMN Cc1[nH]n(C2CCCCC2)c(=O)c1C 104168935 409452359 /nfs/dbraw/zinc/45/23/59/409452359.db2.gz QVJQHJXAJOCZOH-MRVPVSSYSA-N 0 1 194.278 2.173 20 0 AEADMN Cc1cc(=O)n(C2CCCCCC2)[nH]1 104169299 409452369 /nfs/dbraw/zinc/45/23/69/409452369.db2.gz NMKNNAVKCSUCEE-UHFFFAOYSA-N 0 1 194.278 2.317 20 0 AEADMN CCc1cc(=O)n(C2CCCCC2)[nH]1 104168925 409452399 /nfs/dbraw/zinc/45/23/99/409452399.db2.gz ZAIANFUTIJCOGO-UHFFFAOYSA-N 0 1 194.278 2.317 20 0 AEADMN CC[C@H](C)n1[nH]c(C(C)C)cc1=O 104172083 409452407 /nfs/dbraw/zinc/45/24/07/409452407.db2.gz JXXQPHHFKGZUEV-QMMMGPOBSA-N 0 1 182.267 2.029 20 0 AEADMN CC(C)c1cc(=O)n([C@H](C)C2CC2)[nH]1 104173766 409452435 /nfs/dbraw/zinc/45/24/35/409452435.db2.gz LYBSEDGSKGMPMI-MRVPVSSYSA-N 0 1 194.278 2.029 20 0 AEADMN CCC(CC)n1[nH]c(C)c(C)c1=O 104173122 409452547 /nfs/dbraw/zinc/45/25/47/409452547.db2.gz MNLLOEJRZQAPIL-ZETCQYMHSA-N 0 1 182.267 2.029 20 0 AEADMN CCCc1cc(=O)n([C@H](C)C2CC2)[nH]1 104173745 409452565 /nfs/dbraw/zinc/45/25/65/409452565.db2.gz XASHKTQSBVFALS-MRVPVSSYSA-N 0 1 194.278 2.173 20 0 AEADMN CCC(CC)n1[nH]c(C(C)C)cc1=O 104173108 409452631 /nfs/dbraw/zinc/45/26/31/409452631.db2.gz PXTUGNTZJNGZEN-UHFFFAOYSA-N 0 1 196.294 2.419 20 0 AEADMN CC[C@@H](C)n1[nH]c(C(C)C)cc1=O 104172080 409452685 /nfs/dbraw/zinc/45/26/85/409452685.db2.gz JXXQPHHFKGZUEV-MRVPVSSYSA-N 0 1 182.267 2.029 20 0 AEADMN CCCc1cc(=O)n([C@H](C)CC)[nH]1 104172057 409452722 /nfs/dbraw/zinc/45/27/22/409452722.db2.gz IPMBUQJRAXSHMT-MRVPVSSYSA-N 0 1 182.267 2.173 20 0 AEADMN CCCc1cc(=O)n([C@@H](C)CC)[nH]1 104172056 409452739 /nfs/dbraw/zinc/45/27/39/409452739.db2.gz IPMBUQJRAXSHMT-QMMMGPOBSA-N 0 1 182.267 2.173 20 0 AEADMN CC(C)c1cc(=O)n([C@@H](C)C2CC2)[nH]1 104173763 409452761 /nfs/dbraw/zinc/45/27/61/409452761.db2.gz LYBSEDGSKGMPMI-QMMMGPOBSA-N 0 1 194.278 2.029 20 0 AEADMN CC(C)=CCN[C@@H](C)c1ccn(C)n1 657227373 409460502 /nfs/dbraw/zinc/46/05/02/409460502.db2.gz XFZWKQZDBAMWJK-JTQLQIEISA-N 0 1 193.294 2.037 20 0 AEADMN CC(C)=CCN[C@H](C)c1ccn(C)n1 657227374 409461049 /nfs/dbraw/zinc/46/10/49/409461049.db2.gz XFZWKQZDBAMWJK-SNVBAGLBSA-N 0 1 193.294 2.037 20 0 AEADMN CCC1=NN(C2CCCC2)C(=O)[C@@H]1C 110454816 409461137 /nfs/dbraw/zinc/46/11/37/409461137.db2.gz LSXRMPYKVBDHIZ-MRVPVSSYSA-N 0 1 194.278 2.173 20 0 AEADMN CCc1[nH]n(C2CCCC2)c(=O)c1C 110454816 409461140 /nfs/dbraw/zinc/46/11/40/409461140.db2.gz LSXRMPYKVBDHIZ-MRVPVSSYSA-N 0 1 194.278 2.173 20 0 AEADMN CCC1=NN(C2CCCC2)C(=O)[C@H]1C 110454819 409461759 /nfs/dbraw/zinc/46/17/59/409461759.db2.gz LSXRMPYKVBDHIZ-QMMMGPOBSA-N 0 1 194.278 2.173 20 0 AEADMN CCc1[nH]n(C2CCCC2)c(=O)c1C 110454819 409461762 /nfs/dbraw/zinc/46/17/62/409461762.db2.gz LSXRMPYKVBDHIZ-QMMMGPOBSA-N 0 1 194.278 2.173 20 0 AEADMN CCC(CC)CSc1cn[nH]n1 657252279 409462393 /nfs/dbraw/zinc/46/23/93/409462393.db2.gz WULDXGHGSHJSEM-UHFFFAOYSA-N 0 1 185.296 2.333 20 0 AEADMN c1n[nH]nc1SCCCC1CCC1 657251345 409462498 /nfs/dbraw/zinc/46/24/98/409462498.db2.gz BZEGPUQAQKEHNC-UHFFFAOYSA-N 0 1 197.307 2.477 20 0 AEADMN c1n[nH]nc1SCCC1CCC1 657252028 409462757 /nfs/dbraw/zinc/46/27/57/409462757.db2.gz PRXKGZVHTRSUDC-UHFFFAOYSA-N 0 1 183.280 2.087 20 0 AEADMN CCC1=NN([C@H](C)C2CC2)C(=O)[C@H]1C 110454859 409462798 /nfs/dbraw/zinc/46/27/98/409462798.db2.gz JEOFKJSTVKNPMD-JGVFFNPUSA-N 0 1 194.278 2.029 20 0 AEADMN CCc1[nH]n([C@H](C)C2CC2)c(=O)c1C 110454859 409462800 /nfs/dbraw/zinc/46/28/00/409462800.db2.gz JEOFKJSTVKNPMD-JGVFFNPUSA-N 0 1 194.278 2.029 20 0 AEADMN CCC1=NN(C(CC)CC)C(=O)[C@@H]1C 110454845 409462838 /nfs/dbraw/zinc/46/28/38/409462838.db2.gz MRAYMSSOZGMLIF-MRVPVSSYSA-N 0 1 196.294 2.419 20 0 AEADMN CCc1[nH]n(C(CC)CC)c(=O)c1C 110454845 409462841 /nfs/dbraw/zinc/46/28/41/409462841.db2.gz MRAYMSSOZGMLIF-MRVPVSSYSA-N 0 1 196.294 2.419 20 0 AEADMN CCC1=NN([C@H](C)C2CC2)C(=O)[C@@H]1C 110454856 409462913 /nfs/dbraw/zinc/46/29/13/409462913.db2.gz JEOFKJSTVKNPMD-HTQZYQBOSA-N 0 1 194.278 2.029 20 0 AEADMN CCc1[nH]n([C@H](C)C2CC2)c(=O)c1C 110454856 409462916 /nfs/dbraw/zinc/46/29/16/409462916.db2.gz JEOFKJSTVKNPMD-HTQZYQBOSA-N 0 1 194.278 2.029 20 0 AEADMN CCC1=NN(C(CC)CC)C(=O)[C@H]1C 110454848 409462931 /nfs/dbraw/zinc/46/29/31/409462931.db2.gz MRAYMSSOZGMLIF-QMMMGPOBSA-N 0 1 196.294 2.419 20 0 AEADMN CCc1[nH]n(C(CC)CC)c(=O)c1C 110454848 409462934 /nfs/dbraw/zinc/46/29/34/409462934.db2.gz MRAYMSSOZGMLIF-QMMMGPOBSA-N 0 1 196.294 2.419 20 0 AEADMN CCC1=NN([C@@H](C)C2CC2)C(=O)[C@@H]1C 110454851 409462987 /nfs/dbraw/zinc/46/29/87/409462987.db2.gz JEOFKJSTVKNPMD-SFYZADRCSA-N 0 1 194.278 2.029 20 0 AEADMN CCc1[nH]n([C@@H](C)C2CC2)c(=O)c1C 110454851 409462988 /nfs/dbraw/zinc/46/29/88/409462988.db2.gz JEOFKJSTVKNPMD-SFYZADRCSA-N 0 1 194.278 2.029 20 0 AEADMN CCC1=NN([C@@H](C)C2CC2)C(=O)[C@H]1C 110454853 409463085 /nfs/dbraw/zinc/46/30/85/409463085.db2.gz JEOFKJSTVKNPMD-YUMQZZPRSA-N 0 1 194.278 2.029 20 0 AEADMN CCc1[nH]n([C@@H](C)C2CC2)c(=O)c1C 110454853 409463086 /nfs/dbraw/zinc/46/30/86/409463086.db2.gz JEOFKJSTVKNPMD-YUMQZZPRSA-N 0 1 194.278 2.029 20 0 AEADMN CC(C)=CCCSc1cn[nH]n1 657251714 409463100 /nfs/dbraw/zinc/46/31/00/409463100.db2.gz JQGJUFDZOFRCRO-UHFFFAOYSA-N 0 1 183.280 2.253 20 0 AEADMN C[C@H](NCC(F)F)C1CCC1 124043136 409469688 /nfs/dbraw/zinc/46/96/88/409469688.db2.gz SGNLUXZXUFOZIU-LURJTMIESA-N 0 1 163.211 2.030 20 0 AEADMN Cc1nc2c(n1CCCF)CCCC2 124065447 409471095 /nfs/dbraw/zinc/47/10/95/409471095.db2.gz OLDVRJYGGTVDTB-UHFFFAOYSA-N 0 1 196.269 2.430 20 0 AEADMN C[C@@H](NCC(F)F)C1CCC1 124043354 409471349 /nfs/dbraw/zinc/47/13/49/409471349.db2.gz SGNLUXZXUFOZIU-ZCFIWIBFSA-N 0 1 163.211 2.030 20 0 AEADMN CC(C)=CCNCc1nc(C)c(C)[nH]1 657448838 409475766 /nfs/dbraw/zinc/47/57/66/409475766.db2.gz VDHFHGCANHTQFW-UHFFFAOYSA-N 0 1 193.294 2.082 20 0 AEADMN CC/C=C/CNCc1nc(C)c(C)[nH]1 657480158 409476939 /nfs/dbraw/zinc/47/69/39/409476939.db2.gz RZTSHTLTGMWDJU-AATRIKPKSA-N 0 1 193.294 2.082 20 0 AEADMN C[N@@H+](CCCCCC(=O)[O-])C1CCC1 127581562 409477018 /nfs/dbraw/zinc/47/70/18/409477018.db2.gz UMBJYCLZVVSAPA-UHFFFAOYSA-N 0 1 199.294 2.116 20 0 AEADMN CC/C=C\CNCc1nc(C)c(C)[nH]1 657480159 409478323 /nfs/dbraw/zinc/47/83/23/409478323.db2.gz RZTSHTLTGMWDJU-WAYWQWQTSA-N 0 1 193.294 2.082 20 0 AEADMN c1csc(CN[C@]23CCC[C@H]2C3)n1 657549607 409479100 /nfs/dbraw/zinc/47/91/00/409479100.db2.gz DZUKNRRPQWKYEE-WPRPVWTQSA-N 0 1 194.303 2.175 20 0 AEADMN c1csc(CN[C@@]23CCC[C@@H]2C3)n1 657549604 409479205 /nfs/dbraw/zinc/47/92/05/409479205.db2.gz DZUKNRRPQWKYEE-PSASIEDQSA-N 0 1 194.303 2.175 20 0 AEADMN c1nc(CN[C@]23CCC[C@H]2C3)cs1 657550599 409479215 /nfs/dbraw/zinc/47/92/15/409479215.db2.gz JKYGDWYJYZMEFS-WPRPVWTQSA-N 0 1 194.303 2.175 20 0 AEADMN c1nc(CN[C@@]23CCC[C@@H]2C3)cs1 657550589 409479740 /nfs/dbraw/zinc/47/97/40/409479740.db2.gz JKYGDWYJYZMEFS-PSASIEDQSA-N 0 1 194.303 2.175 20 0 AEADMN CC[C@H](C)CC[NH2+]Cc1n[nH]cc1C 657586478 409482415 /nfs/dbraw/zinc/48/24/15/409482415.db2.gz INTPWQLJOMITIL-VIFPVBQESA-N 0 1 195.310 2.244 20 0 AEADMN CC[C@@H](C)CC[NH2+]Cc1n[nH]cc1C 657586477 409482658 /nfs/dbraw/zinc/48/26/58/409482658.db2.gz INTPWQLJOMITIL-SECBINFHSA-N 0 1 195.310 2.244 20 0 AEADMN C1=C(CNCc2nccs2)CCC1 657749387 409491018 /nfs/dbraw/zinc/49/10/18/409491018.db2.gz WVOZWJLLCZKQIQ-UHFFFAOYSA-N 0 1 194.303 2.343 20 0 AEADMN CC1(C)C[C@@]1(C)NCc1nccs1 657761368 409491152 /nfs/dbraw/zinc/49/11/52/409491152.db2.gz JNNLVSLJIORUKL-SNVBAGLBSA-N 0 1 196.319 2.421 20 0 AEADMN C[C@@H](NCC(F)F)C(C)(C)C 132901494 409491535 /nfs/dbraw/zinc/49/15/35/409491535.db2.gz OVHVUPBVJWNAED-ZCFIWIBFSA-N 0 1 165.227 2.276 20 0 AEADMN CC1(C)C[C@]1(C)NCc1nccs1 657761367 409491750 /nfs/dbraw/zinc/49/17/50/409491750.db2.gz JNNLVSLJIORUKL-JTQLQIEISA-N 0 1 196.319 2.421 20 0 AEADMN CC1(C)C[C@@]1(C)NCc1cscn1 657761790 409492930 /nfs/dbraw/zinc/49/29/30/409492930.db2.gz SIUZEVUOKAJORZ-SNVBAGLBSA-N 0 1 196.319 2.421 20 0 AEADMN CC1(C)C[C@]1(C)NCc1cscn1 657761789 409493680 /nfs/dbraw/zinc/49/36/80/409493680.db2.gz SIUZEVUOKAJORZ-JTQLQIEISA-N 0 1 196.319 2.421 20 0 AEADMN CO[C@@]1(C)C[C@H]1N[C@H](C)c1ccoc1 658330520 409515048 /nfs/dbraw/zinc/51/50/48/409515048.db2.gz DPTVYAUIYDKZBM-IEBDPFPHSA-N 0 1 195.262 2.108 20 0 AEADMN CO[C@@]1(C)C[C@H]1N[C@@H](C)c1ccoc1 658330518 409515229 /nfs/dbraw/zinc/51/52/29/409515229.db2.gz DPTVYAUIYDKZBM-GDPRMGEGSA-N 0 1 195.262 2.108 20 0 AEADMN C=CCCCCC[N@H+](C)[C@@H](C)C(=O)[O-] 219297480 409516073 /nfs/dbraw/zinc/51/60/73/409516073.db2.gz MTARRSDAKVFSSN-JTQLQIEISA-N 0 1 199.294 2.138 20 0 AEADMN C=CCCCCC[N@H+](C)[C@H](C)C(=O)[O-] 219297506 409517892 /nfs/dbraw/zinc/51/78/92/409517892.db2.gz MTARRSDAKVFSSN-SNVBAGLBSA-N 0 1 199.294 2.138 20 0 AEADMN CO[C@@]1(C)C[C@H]1N[C@@H](C)c1ccco1 658334892 409518196 /nfs/dbraw/zinc/51/81/96/409518196.db2.gz WSZJUMWSFCPPFD-GDPRMGEGSA-N 0 1 195.262 2.108 20 0 AEADMN CO[C@@]1(C)C[C@H]1N[C@H](C)c1ccco1 658334893 409518419 /nfs/dbraw/zinc/51/84/19/409518419.db2.gz WSZJUMWSFCPPFD-IEBDPFPHSA-N 0 1 195.262 2.108 20 0 AEADMN CC[C@@H](C(=O)[O-])[N@@H+](C)CCC=C(C)C 659794398 409539876 /nfs/dbraw/zinc/53/98/76/409539876.db2.gz BKHOCWGSWRPKQR-JTQLQIEISA-N 0 1 199.294 2.138 20 0 AEADMN CCC[N@@H+](CCC=C(C)C)CC(=O)[O-] 659787652 409540255 /nfs/dbraw/zinc/54/02/55/409540255.db2.gz DZMYJPAZHJHZJP-UHFFFAOYSA-N 0 1 199.294 2.139 20 0 AEADMN CC[N@@H+](CCC=C(C)C)CCC(=O)[O-] 659789118 409538273 /nfs/dbraw/zinc/53/82/73/409538273.db2.gz YDSLTRPRXWNKDV-UHFFFAOYSA-N 0 1 199.294 2.139 20 0 AEADMN CCCC[N@H+](C1CCC1)[C@H](C)C(=O)[O-] 659795591 409539029 /nfs/dbraw/zinc/53/90/29/409539029.db2.gz MMBKRBXXDATVPW-SECBINFHSA-N 0 1 199.294 2.114 20 0 AEADMN CC(C)=CCC[N@@H+](CC(=O)[O-])C(C)C 659787803 409539176 /nfs/dbraw/zinc/53/91/76/409539176.db2.gz FJVUTGYEFBWMHH-UHFFFAOYSA-N 0 1 199.294 2.138 20 0 AEADMN CCCC[N@H+](C1CCC1)[C@@H](C)C(=O)[O-] 659795592 409540102 /nfs/dbraw/zinc/54/01/02/409540102.db2.gz MMBKRBXXDATVPW-VIFPVBQESA-N 0 1 199.294 2.114 20 0 AEADMN CC[C@H](C(=O)[O-])[N@@H+](C)CCC=C(C)C 659794402 409540426 /nfs/dbraw/zinc/54/04/26/409540426.db2.gz BKHOCWGSWRPKQR-SNVBAGLBSA-N 0 1 199.294 2.138 20 0 AEADMN CC[C@@H]1CCC[C@H](C)[N@H+]1CCC(=O)[O-] 659803006 409543746 /nfs/dbraw/zinc/54/37/46/409543746.db2.gz CDOUFEFNZNHFBU-VHSXEESVSA-N 0 1 199.294 2.114 20 0 AEADMN Cc1cnc(CN2CCC[C@@H]2C)s1 306286707 409553589 /nfs/dbraw/zinc/55/35/89/409553589.db2.gz KWRKLRRBMBTJPL-QMMMGPOBSA-N 0 1 196.319 2.436 20 0 AEADMN Cc1cnc(CN2CCC[C@H]2C)s1 306286706 409556482 /nfs/dbraw/zinc/55/64/82/409556482.db2.gz KWRKLRRBMBTJPL-MRVPVSSYSA-N 0 1 196.319 2.436 20 0 AEADMN CN(Cc1ccon1)CC1CC=CC1 659948232 409569463 /nfs/dbraw/zinc/56/94/63/409569463.db2.gz SYCCYCQGAWZUCI-UHFFFAOYSA-N 0 1 192.262 2.073 20 0 AEADMN C[C@H]1CC[C@H](NCC(C)(F)F)C1 306759766 409587514 /nfs/dbraw/zinc/58/75/14/409587514.db2.gz VRLHHBXIWGSWEB-YUMQZZPRSA-N 0 1 177.238 2.420 20 0 AEADMN C[C@H]1CC[C@@H](NCC(C)(F)F)C1 306759764 409588007 /nfs/dbraw/zinc/58/80/07/409588007.db2.gz VRLHHBXIWGSWEB-JGVFFNPUSA-N 0 1 177.238 2.420 20 0 AEADMN C[C@@H]1CC[C@H](NCC(C)(F)F)C1 306759765 409588059 /nfs/dbraw/zinc/58/80/59/409588059.db2.gz VRLHHBXIWGSWEB-SFYZADRCSA-N 0 1 177.238 2.420 20 0 AEADMN C[C@@H]1CC[C@@H](NCC(C)(F)F)C1 306759763 409588148 /nfs/dbraw/zinc/58/81/48/409588148.db2.gz VRLHHBXIWGSWEB-HTQZYQBOSA-N 0 1 177.238 2.420 20 0 AEADMN CC(F)(F)CN[C@@H]1CCC1(C)C 306791150 409589459 /nfs/dbraw/zinc/58/94/59/409589459.db2.gz ZZICUFUUUUWCKM-SSDOTTSWSA-N 0 1 177.238 2.420 20 0 AEADMN CC(F)(F)CN[C@H]1CCC1(C)C 306791151 409591539 /nfs/dbraw/zinc/59/15/39/409591539.db2.gz ZZICUFUUUUWCKM-ZETCQYMHSA-N 0 1 177.238 2.420 20 0 AEADMN C[C@@H](CF)NCc1cccs1 307622172 409659943 /nfs/dbraw/zinc/65/99/43/409659943.db2.gz KTZIOJJNSZUOBV-ZETCQYMHSA-N 0 1 173.256 2.196 20 0 AEADMN CC(C)=CCCN1CCOCC12CC2 660489848 409605689 /nfs/dbraw/zinc/60/56/89/409605689.db2.gz RNZCGNDXKRSPEC-UHFFFAOYSA-N 0 1 195.306 2.208 20 0 AEADMN C[C@@H]1CCC[C@@H]1NCC(C)(F)F 307084244 409613242 /nfs/dbraw/zinc/61/32/42/409613242.db2.gz VXMPBBRQVGMGRI-SFYZADRCSA-N 0 1 177.238 2.420 20 0 AEADMN FC(F)CNC1CCC(F)(F)CC1 307079692 409613444 /nfs/dbraw/zinc/61/34/44/409613444.db2.gz NRCKNQXQZHJSTB-UHFFFAOYSA-N 0 1 199.191 2.419 20 0 AEADMN C[C@H]1CCC[C@H]1NCC(C)(F)F 307084243 409613678 /nfs/dbraw/zinc/61/36/78/409613678.db2.gz VXMPBBRQVGMGRI-JGVFFNPUSA-N 0 1 177.238 2.420 20 0 AEADMN C[C@H]1CCC[C@@H]1NCC(C)(F)F 307084245 409614025 /nfs/dbraw/zinc/61/40/25/409614025.db2.gz VXMPBBRQVGMGRI-YUMQZZPRSA-N 0 1 177.238 2.420 20 0 AEADMN C[C@@H]1CCC[C@H]1NCC(C)(F)F 307084242 409614248 /nfs/dbraw/zinc/61/42/48/409614248.db2.gz VXMPBBRQVGMGRI-HTQZYQBOSA-N 0 1 177.238 2.420 20 0 AEADMN c1cc(CN2C[C@@H]3CCCC[C@@H]32)on1 660927909 409624438 /nfs/dbraw/zinc/62/44/38/409624438.db2.gz IQVFRYNMYSEWPC-ONGXEEELSA-N 0 1 192.262 2.049 20 0 AEADMN FC(F)CN[C@@H]1CCC[C@@H]2C[C@@H]21 307221732 409626268 /nfs/dbraw/zinc/62/62/68/409626268.db2.gz IWLUOJDOYSDDAZ-GJMOJQLCSA-N 0 1 175.222 2.030 20 0 AEADMN CCC(CC)C[N@H+](C)Cc1c[nH]cn1 661092432 409628289 /nfs/dbraw/zinc/62/82/89/409628289.db2.gz IDOHOACKTICWSS-UHFFFAOYSA-N 0 1 195.310 2.278 20 0 AEADMN CCC(CC)C[N@@H+](C)Cc1c[nH]cn1 661092432 409628294 /nfs/dbraw/zinc/62/82/94/409628294.db2.gz IDOHOACKTICWSS-UHFFFAOYSA-N 0 1 195.310 2.278 20 0 AEADMN CC[C@@H](C)N(CC)Cc1nccn1C 661104441 409628433 /nfs/dbraw/zinc/62/84/33/409628433.db2.gz NJCICVQPDSJAHL-SNVBAGLBSA-N 0 1 195.310 2.041 20 0 AEADMN CC/C=C\CCN(C)Cc1c[nH]cn1 661088229 409628576 /nfs/dbraw/zinc/62/85/76/409628576.db2.gz HRWLBEOGYTYRAU-PLNGDYQASA-N 0 1 193.294 2.198 20 0 AEADMN CC[C@@H](C)N(CC)Cc1ncccn1 661103861 409628929 /nfs/dbraw/zinc/62/89/29/409628929.db2.gz IDVPOTOBRJKIAK-SNVBAGLBSA-N 0 1 193.294 2.097 20 0 AEADMN CC[C@H](C)N(CC)Cc1ncccn1 661103851 409629404 /nfs/dbraw/zinc/62/94/04/409629404.db2.gz IDVPOTOBRJKIAK-JTQLQIEISA-N 0 1 193.294 2.097 20 0 AEADMN CC/C=C/CCN(C)Cc1c[nH]cn1 661088230 409630013 /nfs/dbraw/zinc/63/00/13/409630013.db2.gz HRWLBEOGYTYRAU-SNAWJCMRSA-N 0 1 193.294 2.198 20 0 AEADMN CC[C@@H](C)N(CC)Cc1cnns1 661104418 409630065 /nfs/dbraw/zinc/63/00/65/409630065.db2.gz MKNPNDBTSFCHSP-MRVPVSSYSA-N 0 1 199.323 2.159 20 0 AEADMN C[N@H+](CCC1CCC1)Cc1c[nH]cn1 661092433 409630106 /nfs/dbraw/zinc/63/01/06/409630106.db2.gz IJNBHMIXBGWLJH-UHFFFAOYSA-N 0 1 193.294 2.032 20 0 AEADMN C[N@@H+](CCC1CCC1)Cc1c[nH]cn1 661092433 409630118 /nfs/dbraw/zinc/63/01/18/409630118.db2.gz IJNBHMIXBGWLJH-UHFFFAOYSA-N 0 1 193.294 2.032 20 0 AEADMN CN(CCC1CCC1)Cc1c[nH]cn1 661092433 409630126 /nfs/dbraw/zinc/63/01/26/409630126.db2.gz IJNBHMIXBGWLJH-UHFFFAOYSA-N 0 1 193.294 2.032 20 0 AEADMN CC(C)=CCC[N@@H+](C)Cc1c[nH]cn1 661094765 409631022 /nfs/dbraw/zinc/63/10/22/409631022.db2.gz ZRMHKJGVYNHINC-UHFFFAOYSA-N 0 1 193.294 2.198 20 0 AEADMN CC(C)=CCC[N@H+](C)Cc1c[nH]cn1 661094765 409631026 /nfs/dbraw/zinc/63/10/26/409631026.db2.gz ZRMHKJGVYNHINC-UHFFFAOYSA-N 0 1 193.294 2.198 20 0 AEADMN CC(C)=CCCN(C)Cc1c[nH]cn1 661094765 409631028 /nfs/dbraw/zinc/63/10/28/409631028.db2.gz ZRMHKJGVYNHINC-UHFFFAOYSA-N 0 1 193.294 2.198 20 0 AEADMN CCCCCN(C)Cc1c[nH]cn1 661085672 409631297 /nfs/dbraw/zinc/63/12/97/409631297.db2.gz PMIZTFQTOAZWIS-UHFFFAOYSA-N 0 1 181.283 2.032 20 0 AEADMN C[N@H+](Cc1c[nH]cn1)CC1(C)CCC1 661090084 409631558 /nfs/dbraw/zinc/63/15/58/409631558.db2.gz LQBRILLKPYREIH-UHFFFAOYSA-N 0 1 193.294 2.032 20 0 AEADMN C[N@@H+](Cc1c[nH]cn1)CC1(C)CCC1 661090084 409631564 /nfs/dbraw/zinc/63/15/64/409631564.db2.gz LQBRILLKPYREIH-UHFFFAOYSA-N 0 1 193.294 2.032 20 0 AEADMN CN(Cc1c[nH]cn1)CC1(C)CCC1 661090084 409631566 /nfs/dbraw/zinc/63/15/66/409631566.db2.gz LQBRILLKPYREIH-UHFFFAOYSA-N 0 1 193.294 2.032 20 0 AEADMN CC[C@H](C)N(CC)Cc1nccn1C 661104440 409631615 /nfs/dbraw/zinc/63/16/15/409631615.db2.gz NJCICVQPDSJAHL-JTQLQIEISA-N 0 1 195.310 2.041 20 0 AEADMN CC[C@H](C)N(CC)Cc1cnns1 661104419 409631630 /nfs/dbraw/zinc/63/16/30/409631630.db2.gz MKNPNDBTSFCHSP-QMMMGPOBSA-N 0 1 199.323 2.159 20 0 AEADMN CC[C@H](C)N(CC)Cc1ccon1 661105724 409632644 /nfs/dbraw/zinc/63/26/44/409632644.db2.gz YQHDAGDHPIVKHW-VIFPVBQESA-N 0 1 182.267 2.295 20 0 AEADMN CC[C@H](C)NCC(C)(F)F 307461611 409647563 /nfs/dbraw/zinc/64/75/63/409647563.db2.gz JNESDAYGGXPUQY-LURJTMIESA-N 0 1 151.200 2.030 20 0 AEADMN 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