smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)C[C@H]([NH3+])CCN 34410437 537792288 /nfs/dbraw/zinc/79/22/88/537792288.db2.gz VIZDVWMUBSZSMV-SSDOTTSWSA-N 1 3 130.235 0.709 20 0 ACADHO CCCN(CCO)CCC[NH3+] 34960372 537797060 /nfs/dbraw/zinc/79/70/60/537797060.db2.gz TXIRODWUSNYLET-UHFFFAOYSA-N 1 3 160.261 0.040 20 0 ACADHO C[C@@H]1C[C@H]([NH+](C)C)CCN1 73657571 537865387 /nfs/dbraw/zinc/86/53/87/537865387.db2.gz QIUDCUSVPLSQSU-HTQZYQBOSA-N 1 3 142.246 0.689 20 0 ACADHO C[C@@H]1C[C@@H]([NH+](C)C)CCN1 73657581 537866829 /nfs/dbraw/zinc/86/68/29/537866829.db2.gz QIUDCUSVPLSQSU-SFYZADRCSA-N 1 3 142.246 0.689 20 0 ACADHO C[C@H]1C[C@@H]([NH+](C)C)CCN1 73657584 537867590 /nfs/dbraw/zinc/86/75/90/537867590.db2.gz QIUDCUSVPLSQSU-YUMQZZPRSA-N 1 3 142.246 0.689 20 0 ACADHO C[C@H]1C[C@H]([NH+](C)C)CCN1 73657574 537868055 /nfs/dbraw/zinc/86/80/55/537868055.db2.gz QIUDCUSVPLSQSU-JGVFFNPUSA-N 1 3 142.246 0.689 20 0 ACADHO C[C@@H]1C[NH2+]C[C@@H]1CNC1CC1 82560528 537884121 /nfs/dbraw/zinc/88/41/21/537884121.db2.gz WMXHCDXOKJTPPA-HTQZYQBOSA-N 1 3 154.257 0.594 20 0 ACADHO C[C@H](C[NH3+])C1(O)CCN(C)CC1 82633888 537884859 /nfs/dbraw/zinc/88/48/59/537884859.db2.gz NLICXFJYIMOUGP-MRVPVSSYSA-N 1 3 172.272 0.038 20 0 ACADHO CC[C@@H](C[NH3+])C1(O)CCN(C)CC1 82635944 537886008 /nfs/dbraw/zinc/88/60/08/537886008.db2.gz XQNAADLFJXMOTP-VIFPVBQESA-N 1 3 186.299 0.428 20 0 ACADHO CC[C@H](C[NH3+])C1(O)CCN(C)CC1 82635945 537886029 /nfs/dbraw/zinc/88/60/29/537886029.db2.gz XQNAADLFJXMOTP-SECBINFHSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@H]1C[NH2+]C[C@@H]1CNC1CC1 82560529 537886503 /nfs/dbraw/zinc/88/65/03/537886503.db2.gz WMXHCDXOKJTPPA-JGVFFNPUSA-N 1 3 154.257 0.594 20 0 ACADHO CC[C@H](C[NH3+])CN(C)C 83606614 537901201 /nfs/dbraw/zinc/90/12/01/537901201.db2.gz MRFFRZKALCHLAS-SSDOTTSWSA-N 1 3 130.235 0.533 20 0 ACADHO CC[C@@H](C[NH3+])CN(C)C 83606612 537901993 /nfs/dbraw/zinc/90/19/93/537901993.db2.gz MRFFRZKALCHLAS-ZETCQYMHSA-N 1 3 130.235 0.533 20 0 ACADHO CN1CCC(O)(C(C)(C)C[NH3+])CC1 85900421 537918047 /nfs/dbraw/zinc/91/80/47/537918047.db2.gz APVXPMFTOLANRH-UHFFFAOYSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@@H]1CC[C@](C[NH3+])(C2(O)CNC2)C1 85923912 537926093 /nfs/dbraw/zinc/92/60/93/537926093.db2.gz WEIIRJHUGFNGLF-BDAKNGLRSA-N 1 3 184.283 0.086 20 0 ACADHO C[C@H]1CC[C@@](C[NH3+])(C2(O)CNC2)C1 85923907 537926461 /nfs/dbraw/zinc/92/64/61/537926461.db2.gz WEIIRJHUGFNGLF-DTWKUNHWSA-N 1 3 184.283 0.086 20 0 ACADHO [NH3+]CC1(C2(O)CNC2)CCCCC1 85923875 537927419 /nfs/dbraw/zinc/92/74/19/537927419.db2.gz CPRFSYULWNBYRH-UHFFFAOYSA-N 1 3 184.283 0.230 20 0 ACADHO C[C@@H]1CC[C@@](C[NH3+])(C2(O)CNC2)C1 85923902 537928335 /nfs/dbraw/zinc/92/83/35/537928335.db2.gz WEIIRJHUGFNGLF-RKDXNWHRSA-N 1 3 184.283 0.086 20 0 ACADHO C[C@H]1CC[C@](C[NH3+])(C2(O)CNC2)C1 85923916 537928031 /nfs/dbraw/zinc/92/80/31/537928031.db2.gz WEIIRJHUGFNGLF-IUCAKERBSA-N 1 3 184.283 0.086 20 0 ACADHO C[NH+](C)[C@H]1CCC[C@](N)(CO)C1 86617065 537933566 /nfs/dbraw/zinc/93/35/66/537933566.db2.gz UQZYAULVAJYXNN-DTWKUNHWSA-N 1 3 172.272 0.180 20 0 ACADHO C[NH+](C)[C@H]1CCC[C@@](N)(CO)C1 86617067 537934255 /nfs/dbraw/zinc/93/42/55/537934255.db2.gz UQZYAULVAJYXNN-IUCAKERBSA-N 1 3 172.272 0.180 20 0 ACADHO C[NH+](C)[C@@H]1CCC[C@](N)(CO)C1 86617064 537935157 /nfs/dbraw/zinc/93/51/57/537935157.db2.gz UQZYAULVAJYXNN-RKDXNWHRSA-N 1 3 172.272 0.180 20 0 ACADHO C[NH+](C)[C@@H]1CCC[C@@](N)(CO)C1 86617066 537935640 /nfs/dbraw/zinc/93/56/40/537935640.db2.gz UQZYAULVAJYXNN-BDAKNGLRSA-N 1 3 172.272 0.180 20 0 ACADHO CC[C@H]1CCNC[C@H]1[NH3+] 104586972 537953324 /nfs/dbraw/zinc/95/33/24/537953324.db2.gz RBCAWQWZZBWZOG-NKWVEPMBSA-N 1 3 128.219 0.333 20 0 ACADHO CC[C@@H]1CCNC[C@H]1[NH3+] 104585737 537953437 /nfs/dbraw/zinc/95/34/37/537953437.db2.gz RBCAWQWZZBWZOG-RNFRBKRXSA-N 1 3 128.219 0.333 20 0 ACADHO CN1CC[C@H]([NH3+])C12CCCC2 107158244 537958643 /nfs/dbraw/zinc/95/86/43/537958643.db2.gz KJRPVWOHXZUSSI-QMMMGPOBSA-N 1 3 154.257 0.962 20 0 ACADHO CN1CC[C@@H]([NH3+])C12CCCC2 107158246 537959692 /nfs/dbraw/zinc/95/96/92/537959692.db2.gz KJRPVWOHXZUSSI-MRVPVSSYSA-N 1 3 154.257 0.962 20 0 ACADHO [NH3+]CCC1(O)CCN(C2CC2)CC1 107416938 537963169 /nfs/dbraw/zinc/96/31/69/537963169.db2.gz UZBYOARBNRZUSI-UHFFFAOYSA-N 1 3 184.283 0.325 20 0 ACADHO OCCCN[C@H]1CC[N@@H+]2CCC[C@H]2C1 155821726 538012377 /nfs/dbraw/zinc/01/23/77/538012377.db2.gz MRJCHALIQMKREA-QWRGUYRKSA-N 1 3 198.310 0.585 20 0 ACADHO OCCCN[C@H]1CC[N@H+]2CCC[C@H]2C1 155821726 538012382 /nfs/dbraw/zinc/01/23/82/538012382.db2.gz MRJCHALIQMKREA-QWRGUYRKSA-N 1 3 198.310 0.585 20 0 ACADHO C[C@H]1C[C@H]([NH2+]CCN(C)C)CCN1C 155773351 538012676 /nfs/dbraw/zinc/01/26/76/538012676.db2.gz ZIESBCOMWOBABT-WDEREUQCSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@H]1C[C@H](NCCN(C)C)CC[N@@H+]1C 155773351 538012679 /nfs/dbraw/zinc/01/26/79/538012679.db2.gz ZIESBCOMWOBABT-WDEREUQCSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@H]1C[C@H](NCCN(C)C)CC[N@H+]1C 155773351 538012686 /nfs/dbraw/zinc/01/26/86/538012686.db2.gz ZIESBCOMWOBABT-WDEREUQCSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@@H]1C[C@H]([NH2+]CCN(C)C)CCN1C 155773257 538013866 /nfs/dbraw/zinc/01/38/66/538013866.db2.gz ZIESBCOMWOBABT-GHMZBOCLSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@@H]1C[C@H](NCCN(C)C)CC[N@@H+]1C 155773257 538013869 /nfs/dbraw/zinc/01/38/69/538013869.db2.gz ZIESBCOMWOBABT-GHMZBOCLSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@@H]1C[C@H](NCCN(C)C)CC[N@H+]1C 155773257 538013873 /nfs/dbraw/zinc/01/38/73/538013873.db2.gz ZIESBCOMWOBABT-GHMZBOCLSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@@H]1C[C@@H]([NH2+]CCN(C)C)CCN1C 155773471 538014055 /nfs/dbraw/zinc/01/40/55/538014055.db2.gz ZIESBCOMWOBABT-MNOVXSKESA-N 1 3 199.342 0.620 20 0 ACADHO C[C@@H]1C[C@@H](NCCN(C)C)CC[N@@H+]1C 155773471 538014058 /nfs/dbraw/zinc/01/40/58/538014058.db2.gz ZIESBCOMWOBABT-MNOVXSKESA-N 1 3 199.342 0.620 20 0 ACADHO C[C@@H]1C[C@@H](NCCN(C)C)CC[N@H+]1C 155773471 538014064 /nfs/dbraw/zinc/01/40/64/538014064.db2.gz ZIESBCOMWOBABT-MNOVXSKESA-N 1 3 199.342 0.620 20 0 ACADHO C[C@H]1C[C@@H]([NH2+]CCN(C)C)CCN1C 155773579 538014131 /nfs/dbraw/zinc/01/41/31/538014131.db2.gz ZIESBCOMWOBABT-QWRGUYRKSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@H]1C[C@@H](NCCN(C)C)CC[N@@H+]1C 155773579 538014136 /nfs/dbraw/zinc/01/41/36/538014136.db2.gz ZIESBCOMWOBABT-QWRGUYRKSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@H]1C[C@@H](NCCN(C)C)CC[N@H+]1C 155773579 538014142 /nfs/dbraw/zinc/01/41/42/538014142.db2.gz ZIESBCOMWOBABT-QWRGUYRKSA-N 1 3 199.342 0.620 20 0 ACADHO OCCCN[C@@H]1CC[N@@H+]2CCC[C@H]2C1 155821507 538014752 /nfs/dbraw/zinc/01/47/52/538014752.db2.gz MRJCHALIQMKREA-MNOVXSKESA-N 1 3 198.310 0.585 20 0 ACADHO OCCCN[C@@H]1CC[N@H+]2CCC[C@H]2C1 155821507 538014758 /nfs/dbraw/zinc/01/47/58/538014758.db2.gz MRJCHALIQMKREA-MNOVXSKESA-N 1 3 198.310 0.585 20 0 ACADHO C[C@H](CO)N[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 155847786 538015206 /nfs/dbraw/zinc/01/52/06/538015206.db2.gz VTGQBTQBKYNELX-GMTAPVOTSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](CO)N[C@@H]1CC[N@H+]2CCC[C@@H]2C1 155847786 538015209 /nfs/dbraw/zinc/01/52/09/538015209.db2.gz VTGQBTQBKYNELX-GMTAPVOTSA-N 1 3 198.310 0.584 20 0 ACADHO OCCCN[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 155821400 538015346 /nfs/dbraw/zinc/01/53/46/538015346.db2.gz MRJCHALIQMKREA-GHMZBOCLSA-N 1 3 198.310 0.585 20 0 ACADHO OCCCN[C@@H]1CC[N@H+]2CCC[C@@H]2C1 155821400 538015352 /nfs/dbraw/zinc/01/53/52/538015352.db2.gz MRJCHALIQMKREA-GHMZBOCLSA-N 1 3 198.310 0.585 20 0 ACADHO OCCCN[C@H]1CC[N@@H+]2CCC[C@@H]2C1 155821626 538015988 /nfs/dbraw/zinc/01/59/88/538015988.db2.gz MRJCHALIQMKREA-WDEREUQCSA-N 1 3 198.310 0.585 20 0 ACADHO OCCCN[C@H]1CC[N@H+]2CCC[C@@H]2C1 155821626 538015992 /nfs/dbraw/zinc/01/59/92/538015992.db2.gz MRJCHALIQMKREA-WDEREUQCSA-N 1 3 198.310 0.585 20 0 ACADHO C[C@H](CO)N[C@H]1CC[N@@H+]2CCC[C@@H]2C1 155847916 538016154 /nfs/dbraw/zinc/01/61/54/538016154.db2.gz VTGQBTQBKYNELX-OUAUKWLOSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](CO)N[C@H]1CC[N@H+]2CCC[C@@H]2C1 155847916 538016158 /nfs/dbraw/zinc/01/61/58/538016158.db2.gz VTGQBTQBKYNELX-OUAUKWLOSA-N 1 3 198.310 0.584 20 0 ACADHO CC[N@@H+]1CC[C@@H](NCCO)[C@H](C)C1 166479124 538161342 /nfs/dbraw/zinc/16/13/42/538161342.db2.gz XZEAYMNOYFJRKK-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@H+]1CC[C@@H](NCCO)[C@H](C)C1 166479124 538161350 /nfs/dbraw/zinc/16/13/50/538161350.db2.gz XZEAYMNOYFJRKK-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@@H+]1CC[C@H](NCCO)[C@H](C)C1 166479005 538161837 /nfs/dbraw/zinc/16/18/37/538161837.db2.gz XZEAYMNOYFJRKK-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@H+]1CC[C@H](NCCO)[C@H](C)C1 166479005 538161843 /nfs/dbraw/zinc/16/18/43/538161843.db2.gz XZEAYMNOYFJRKK-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO CC[C@@H](C)CN(C)C[C@@H](O)C[NH3+] 222353022 538194971 /nfs/dbraw/zinc/19/49/71/538194971.db2.gz XKGQCQICBMHYHW-BDAKNGLRSA-N 1 3 174.288 0.284 20 0 ACADHO CC[C@H](C)CN(C)C[C@@H](O)C[NH3+] 222353095 538196124 /nfs/dbraw/zinc/19/61/24/538196124.db2.gz XKGQCQICBMHYHW-IUCAKERBSA-N 1 3 174.288 0.284 20 0 ACADHO C[C@H](CO)C[NH2+][C@H]1CCC[C@@H](N)C1 223031083 538197267 /nfs/dbraw/zinc/19/72/67/538197267.db2.gz YRLUTGGJNALROJ-AEJSXWLSSA-N 1 3 186.299 0.474 20 0 ACADHO C[C@H](CO)CN[C@H]1CCC[C@@H]([NH3+])C1 223031083 538197272 /nfs/dbraw/zinc/19/72/72/538197272.db2.gz YRLUTGGJNALROJ-AEJSXWLSSA-N 1 3 186.299 0.474 20 0 ACADHO C[C@H](CO)C[NH2+][C@@H]1CCC[C@@H](N)C1 223030965 538197606 /nfs/dbraw/zinc/19/76/06/538197606.db2.gz YRLUTGGJNALROJ-IVZWLZJFSA-N 1 3 186.299 0.474 20 0 ACADHO C[C@H](CO)CN[C@@H]1CCC[C@@H]([NH3+])C1 223030965 538197607 /nfs/dbraw/zinc/19/76/07/538197607.db2.gz YRLUTGGJNALROJ-IVZWLZJFSA-N 1 3 186.299 0.474 20 0 ACADHO CCOCCN1CC[C@@](C)(C[NH3+])C1 233746138 538234197 /nfs/dbraw/zinc/23/41/97/538234197.db2.gz OZLHEKUETNVRSZ-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO CCOCC[N@@H+]1CC[C@@](C)(CN)C1 233746138 538234203 /nfs/dbraw/zinc/23/42/03/538234203.db2.gz OZLHEKUETNVRSZ-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO CCOCC[N@H+]1CC[C@@](C)(CN)C1 233746138 538234210 /nfs/dbraw/zinc/23/42/10/538234210.db2.gz OZLHEKUETNVRSZ-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO CCOCCN1CC[C@](C)(C[NH3+])C1 233746525 538235689 /nfs/dbraw/zinc/23/56/89/538235689.db2.gz OZLHEKUETNVRSZ-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO CCOCC[N@@H+]1CC[C@](C)(CN)C1 233746525 538235697 /nfs/dbraw/zinc/23/56/97/538235697.db2.gz OZLHEKUETNVRSZ-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO CCOCC[N@H+]1CC[C@](C)(CN)C1 233746525 538235706 /nfs/dbraw/zinc/23/57/06/538235706.db2.gz OZLHEKUETNVRSZ-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO COC[C@@H](C)[N@@H+]1CC[C@@](C)(CN)C1 234700114 538237116 /nfs/dbraw/zinc/23/71/16/538237116.db2.gz OEGOEQHWQKIYKH-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@@H](C)[N@H+]1CC[C@@](C)(CN)C1 234700114 538237125 /nfs/dbraw/zinc/23/71/25/538237125.db2.gz OEGOEQHWQKIYKH-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@@H](C)N1CC[C@@](C)(C[NH3+])C1 234700114 538237128 /nfs/dbraw/zinc/23/71/28/538237128.db2.gz OEGOEQHWQKIYKH-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO COCCC[N@@H+]1CC[C@](C)(CN)C1 234619607 538237275 /nfs/dbraw/zinc/23/72/75/538237275.db2.gz IJWLGDJKBPZUNB-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO COCCC[N@H+]1CC[C@](C)(CN)C1 234619607 538237281 /nfs/dbraw/zinc/23/72/81/538237281.db2.gz IJWLGDJKBPZUNB-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO COCCN1CC[C@](C)(C[NH3+])C1 234665091 538238097 /nfs/dbraw/zinc/23/80/97/538238097.db2.gz CNLVFDZINLHHJB-SECBINFHSA-N 1 3 172.272 0.304 20 0 ACADHO COCC[N@@H+]1CC[C@](C)(CN)C1 234665091 538238099 /nfs/dbraw/zinc/23/80/99/538238099.db2.gz CNLVFDZINLHHJB-SECBINFHSA-N 1 3 172.272 0.304 20 0 ACADHO COCC[N@H+]1CC[C@](C)(CN)C1 234665091 538238108 /nfs/dbraw/zinc/23/81/08/538238108.db2.gz CNLVFDZINLHHJB-SECBINFHSA-N 1 3 172.272 0.304 20 0 ACADHO COCCN1CC[C@@](C)(C[NH3+])C1 234663871 538238484 /nfs/dbraw/zinc/23/84/84/538238484.db2.gz CNLVFDZINLHHJB-VIFPVBQESA-N 1 3 172.272 0.304 20 0 ACADHO COCC[N@@H+]1CC[C@@](C)(CN)C1 234663871 538238490 /nfs/dbraw/zinc/23/84/90/538238490.db2.gz CNLVFDZINLHHJB-VIFPVBQESA-N 1 3 172.272 0.304 20 0 ACADHO COCC[N@H+]1CC[C@@](C)(CN)C1 234663871 538238497 /nfs/dbraw/zinc/23/84/97/538238497.db2.gz CNLVFDZINLHHJB-VIFPVBQESA-N 1 3 172.272 0.304 20 0 ACADHO COCCC[N@@H+]1CC[C@@](C)(CN)C1 234619380 538239127 /nfs/dbraw/zinc/23/91/27/538239127.db2.gz IJWLGDJKBPZUNB-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO COCCC[N@H+]1CC[C@@](C)(CN)C1 234619380 538239130 /nfs/dbraw/zinc/23/91/30/538239130.db2.gz IJWLGDJKBPZUNB-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO COC[C@@H]1CCCN1C[C@@H]1CC[NH2+]C1 238330650 538254406 /nfs/dbraw/zinc/25/44/06/538254406.db2.gz ITZCZPICCKWISU-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H](CO)N[C@@H]1CC[N@@H+]2CCC[C@H]2C1 251014445 538258565 /nfs/dbraw/zinc/25/85/65/538258565.db2.gz VTGQBTQBKYNELX-MXWKQRLJSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](CO)N[C@@H]1CC[N@H+]2CCC[C@H]2C1 251014445 538258570 /nfs/dbraw/zinc/25/85/70/538258570.db2.gz VTGQBTQBKYNELX-MXWKQRLJSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](CO)N[C@H]1CC[N@@H+]2CCC[C@H]2C1 251014449 538258703 /nfs/dbraw/zinc/25/87/03/538258703.db2.gz VTGQBTQBKYNELX-VWYCJHECSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](CO)N[C@H]1CC[N@H+]2CCC[C@H]2C1 251014449 538258707 /nfs/dbraw/zinc/25/87/07/538258707.db2.gz VTGQBTQBKYNELX-VWYCJHECSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@@H]1CC[N@@H+]2CCC[C@H]2C1 251119246 538260083 /nfs/dbraw/zinc/26/00/83/538260083.db2.gz QPBONRRWOBDJIK-AXFHLTTASA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@@H]1CC[N@H+]2CCC[C@H]2C1 251119246 538260091 /nfs/dbraw/zinc/26/00/91/538260091.db2.gz QPBONRRWOBDJIK-AXFHLTTASA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@H]1CC[N@@H+]2CCC[C@H]2C1 251119248 538260165 /nfs/dbraw/zinc/26/01/65/538260165.db2.gz QPBONRRWOBDJIK-DCAQKATOSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@H]1CC[N@H+]2CCC[C@H]2C1 251119248 538260169 /nfs/dbraw/zinc/26/01/69/538260169.db2.gz QPBONRRWOBDJIK-DCAQKATOSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](CO)N[C@H]1CC[N@@H+]2CCC[C@H]2C1 252703329 538272578 /nfs/dbraw/zinc/27/25/78/538272578.db2.gz VTGQBTQBKYNELX-DCAQKATOSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](CO)N[C@H]1CC[N@H+]2CCC[C@H]2C1 252703329 538272582 /nfs/dbraw/zinc/27/25/82/538272582.db2.gz VTGQBTQBKYNELX-DCAQKATOSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](CO)N[C@@H]1CC[N@@H+]2CCC[C@H]2C1 252703328 538273044 /nfs/dbraw/zinc/27/30/44/538273044.db2.gz VTGQBTQBKYNELX-AXFHLTTASA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](CO)N[C@@H]1CC[N@H+]2CCC[C@H]2C1 252703328 538273050 /nfs/dbraw/zinc/27/30/50/538273050.db2.gz VTGQBTQBKYNELX-AXFHLTTASA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@H]1CC[N@@H+]2CCC[C@H]2C1 252731578 538278032 /nfs/dbraw/zinc/27/80/32/538278032.db2.gz QPBONRRWOBDJIK-VWYCJHECSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@H]1CC[N@H+]2CCC[C@H]2C1 252731578 538278040 /nfs/dbraw/zinc/27/80/40/538278040.db2.gz QPBONRRWOBDJIK-VWYCJHECSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@@H]1CC[N@@H+]2CCC[C@H]2C1 252731577 538279441 /nfs/dbraw/zinc/27/94/41/538279441.db2.gz QPBONRRWOBDJIK-MXWKQRLJSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@@H]1CC[N@H+]2CCC[C@H]2C1 252731577 538279448 /nfs/dbraw/zinc/27/94/48/538279448.db2.gz QPBONRRWOBDJIK-MXWKQRLJSA-N 1 3 198.310 0.584 20 0 ACADHO CC[C@](C)(O)CN1C[C@@H]2C[NH2+]C[C@H]2C1 253237828 538284355 /nfs/dbraw/zinc/28/43/55/538284355.db2.gz FRVIPQKVPUVSED-DCAQKATOSA-N 1 3 198.310 0.299 20 0 ACADHO CC[N@@H+]1CC[C@H]2CCNC[C@H]21 307352281 538315755 /nfs/dbraw/zinc/31/57/55/538315755.db2.gz VDMGNVHIHQPQDF-RKDXNWHRSA-N 1 3 154.257 0.690 20 0 ACADHO CC[N@H+]1CC[C@H]2CCNC[C@H]21 307352281 538315762 /nfs/dbraw/zinc/31/57/62/538315762.db2.gz VDMGNVHIHQPQDF-RKDXNWHRSA-N 1 3 154.257 0.690 20 0 ACADHO CC[N@@H+]1CC[C@@H]2CCNC[C@H]21 307352280 538316575 /nfs/dbraw/zinc/31/65/75/538316575.db2.gz VDMGNVHIHQPQDF-DTWKUNHWSA-N 1 3 154.257 0.690 20 0 ACADHO CC[N@H+]1CC[C@@H]2CCNC[C@H]21 307352280 538316578 /nfs/dbraw/zinc/31/65/78/538316578.db2.gz VDMGNVHIHQPQDF-DTWKUNHWSA-N 1 3 154.257 0.690 20 0 ACADHO CN(C)CCN1CC2(CC[NH2+]CC2)C1 219622768 541317645 /nfs/dbraw/zinc/31/76/45/541317645.db2.gz VNBLMNCQDVRJMD-UHFFFAOYSA-N 1 3 197.326 0.233 20 0 ACADHO CNC[C@H](C[NH3+])C(F)(F)F 219234328 541318241 /nfs/dbraw/zinc/31/82/41/541318241.db2.gz DFFRYUCELNONHE-BYPYZUCNSA-N 1 3 156.151 0.343 20 0 ACADHO CN1CCC(N(C)C[C@@H]2CC[NH2+]2)CC1 307599954 541330816 /nfs/dbraw/zinc/33/08/16/541330816.db2.gz RTKWYAIYMQTWON-JTQLQIEISA-N 1 3 197.326 0.374 20 0 ACADHO CN1CCC(N(C)C[C@H]2CC[NH2+]2)CC1 307599955 541330863 /nfs/dbraw/zinc/33/08/63/541330863.db2.gz RTKWYAIYMQTWON-SNVBAGLBSA-N 1 3 197.326 0.374 20 0 ACADHO CCN[C@H]1CCC[NH2+][C@H]1C 197089240 757023748 /nfs/dbraw/zinc/02/37/48/757023748.db2.gz UCZAGLQMCKWTMM-YUMQZZPRSA-N 1 3 142.246 0.736 20 0 ACADHO CCN[C@@H]1CCC[NH2+][C@H]1C 197089223 757024323 /nfs/dbraw/zinc/02/43/23/757024323.db2.gz UCZAGLQMCKWTMM-JGVFFNPUSA-N 1 3 142.246 0.736 20 0 ACADHO CCN[C@@H]1CCC[NH2+][C@@H]1C 197089197 757026648 /nfs/dbraw/zinc/02/66/48/757026648.db2.gz UCZAGLQMCKWTMM-HTQZYQBOSA-N 1 3 142.246 0.736 20 0 ACADHO CCN[C@H]1CCC[NH2+][C@@H]1C 197089207 757026757 /nfs/dbraw/zinc/02/67/57/757026757.db2.gz UCZAGLQMCKWTMM-SFYZADRCSA-N 1 3 142.246 0.736 20 0 ACADHO C[C@@H](O)C[NH2+][C@@H]1CCNCC1(C)C 300857581 757055627 /nfs/dbraw/zinc/05/56/27/757055627.db2.gz ORVVVJUYHSOLQQ-RKDXNWHRSA-N 1 3 186.299 0.345 20 0 ACADHO C[C@@H](O)CN[C@@H]1CC[NH2+]CC1(C)C 300857581 757055641 /nfs/dbraw/zinc/05/56/41/757055641.db2.gz ORVVVJUYHSOLQQ-RKDXNWHRSA-N 1 3 186.299 0.345 20 0 ACADHO C[C@H](O)C[NH2+][C@@H]1CCNCC1(C)C 300857574 757056010 /nfs/dbraw/zinc/05/60/10/757056010.db2.gz ORVVVJUYHSOLQQ-DTWKUNHWSA-N 1 3 186.299 0.345 20 0 ACADHO C[C@H](O)CN[C@@H]1CC[NH2+]CC1(C)C 300857574 757056015 /nfs/dbraw/zinc/05/60/15/757056015.db2.gz ORVVVJUYHSOLQQ-DTWKUNHWSA-N 1 3 186.299 0.345 20 0 ACADHO C[C@H](O)C[NH2+][C@H]1CCNCC1(C)C 300857577 757056452 /nfs/dbraw/zinc/05/64/52/757056452.db2.gz ORVVVJUYHSOLQQ-IUCAKERBSA-N 1 3 186.299 0.345 20 0 ACADHO C[C@H](O)CN[C@H]1CC[NH2+]CC1(C)C 300857577 757056464 /nfs/dbraw/zinc/05/64/64/757056464.db2.gz ORVVVJUYHSOLQQ-IUCAKERBSA-N 1 3 186.299 0.345 20 0 ACADHO C[C@@H](O)C[NH2+][C@H]1CCNCC1(C)C 300857569 757056712 /nfs/dbraw/zinc/05/67/12/757056712.db2.gz ORVVVJUYHSOLQQ-BDAKNGLRSA-N 1 3 186.299 0.345 20 0 ACADHO C[C@@H](O)CN[C@H]1CC[NH2+]CC1(C)C 300857569 757056722 /nfs/dbraw/zinc/05/67/22/757056722.db2.gz ORVVVJUYHSOLQQ-BDAKNGLRSA-N 1 3 186.299 0.345 20 0 ACADHO C[N@H+](CCCC1CC1)C[C@H](O)CN 400686191 757133685 /nfs/dbraw/zinc/13/36/85/757133685.db2.gz XGNDIRCHBOIBFU-SNVBAGLBSA-N 1 3 186.299 0.428 20 0 ACADHO C[N@@H+](CCCC1CC1)C[C@H](O)CN 400686191 757133693 /nfs/dbraw/zinc/13/36/93/757133693.db2.gz XGNDIRCHBOIBFU-SNVBAGLBSA-N 1 3 186.299 0.428 20 0 ACADHO CN(CCCC1CC1)C[C@H](O)C[NH3+] 400686191 757133699 /nfs/dbraw/zinc/13/36/99/757133699.db2.gz XGNDIRCHBOIBFU-SNVBAGLBSA-N 1 3 186.299 0.428 20 0 ACADHO C[N@H+](CCCC1CC1)C[C@@H](O)CN 400686189 757138854 /nfs/dbraw/zinc/13/88/54/757138854.db2.gz XGNDIRCHBOIBFU-JTQLQIEISA-N 1 3 186.299 0.428 20 0 ACADHO C[N@@H+](CCCC1CC1)C[C@@H](O)CN 400686189 757138872 /nfs/dbraw/zinc/13/88/72/757138872.db2.gz XGNDIRCHBOIBFU-JTQLQIEISA-N 1 3 186.299 0.428 20 0 ACADHO CN(CCCC1CC1)C[C@@H](O)C[NH3+] 400686189 757138889 /nfs/dbraw/zinc/13/88/89/757138889.db2.gz XGNDIRCHBOIBFU-JTQLQIEISA-N 1 3 186.299 0.428 20 0 ACADHO [NH3+][C@@H]1C[C@@H](N[C@H]2CCOC2)C12CCC2 405224672 757198497 /nfs/dbraw/zinc/19/84/97/757198497.db2.gz CKGZORUORXVXNK-IVZWLZJFSA-N 1 3 196.294 0.635 20 0 ACADHO CC[C@H](O)C[NH2+][C@H]1C[C@H](N)C1(C)C 405297801 757198755 /nfs/dbraw/zinc/19/87/55/757198755.db2.gz PUUZDGGMIULWMQ-CIUDSAMLSA-N 1 3 186.299 0.473 20 0 ACADHO CC[C@H](O)CN[C@H]1C[C@H]([NH3+])C1(C)C 405297801 757198780 /nfs/dbraw/zinc/19/87/80/757198780.db2.gz PUUZDGGMIULWMQ-CIUDSAMLSA-N 1 3 186.299 0.473 20 0 ACADHO C[C@H](O)C[NH2+][C@H]1C[C@H](N)C1(C)C 405415549 757200499 /nfs/dbraw/zinc/20/04/99/757200499.db2.gz VYTFNKPMCVZBTG-FXQIFTODSA-N 1 3 172.272 0.083 20 0 ACADHO C[C@H](O)CN[C@H]1C[C@H]([NH3+])C1(C)C 405415549 757200504 /nfs/dbraw/zinc/20/05/04/757200504.db2.gz VYTFNKPMCVZBTG-FXQIFTODSA-N 1 3 172.272 0.083 20 0 ACADHO C[C@H](O)C[NH2+][C@@H]1C[C@@H](N)C1(C)C 405415582 757202317 /nfs/dbraw/zinc/20/23/17/757202317.db2.gz VYTFNKPMCVZBTG-XLPZGREQSA-N 1 3 172.272 0.083 20 0 ACADHO C[C@H](O)CN[C@@H]1C[C@@H]([NH3+])C1(C)C 405415582 757202340 /nfs/dbraw/zinc/20/23/40/757202340.db2.gz VYTFNKPMCVZBTG-XLPZGREQSA-N 1 3 172.272 0.083 20 0 ACADHO CC[C@H](O)C[NH2+][C@@H]1C[C@@H](N)C1(C)C 405297802 757202575 /nfs/dbraw/zinc/20/25/75/757202575.db2.gz PUUZDGGMIULWMQ-DJLDLDEBSA-N 1 3 186.299 0.473 20 0 ACADHO CC[C@H](O)CN[C@@H]1C[C@@H]([NH3+])C1(C)C 405297802 757202589 /nfs/dbraw/zinc/20/25/89/757202589.db2.gz PUUZDGGMIULWMQ-DJLDLDEBSA-N 1 3 186.299 0.473 20 0 ACADHO C[C@H](O)C[NH2+][C@@H]1C[C@H](N)C1(C)C 405415525 757210409 /nfs/dbraw/zinc/21/04/09/757210409.db2.gz VYTFNKPMCVZBTG-BIIVOSGPSA-N 1 3 172.272 0.083 20 0 ACADHO C[C@H](O)CN[C@@H]1C[C@H]([NH3+])C1(C)C 405415525 757210440 /nfs/dbraw/zinc/21/04/40/757210440.db2.gz VYTFNKPMCVZBTG-BIIVOSGPSA-N 1 3 172.272 0.083 20 0 ACADHO CC[C@H](O)C[NH2+][C@H]1C[C@@H](N)C1(C)C 405297804 757211127 /nfs/dbraw/zinc/21/11/27/757211127.db2.gz PUUZDGGMIULWMQ-YIZRAAEISA-N 1 3 186.299 0.473 20 0 ACADHO CC[C@H](O)CN[C@H]1C[C@@H]([NH3+])C1(C)C 405297804 757211139 /nfs/dbraw/zinc/21/11/39/757211139.db2.gz PUUZDGGMIULWMQ-YIZRAAEISA-N 1 3 186.299 0.473 20 0 ACADHO CC[C@H](O)C[NH2+][C@@H]1C[C@H](N)C1(C)C 405297803 757211432 /nfs/dbraw/zinc/21/14/32/757211432.db2.gz PUUZDGGMIULWMQ-XHNCKOQMSA-N 1 3 186.299 0.473 20 0 ACADHO CC[C@H](O)CN[C@@H]1C[C@H]([NH3+])C1(C)C 405297803 757211454 /nfs/dbraw/zinc/21/14/54/757211454.db2.gz PUUZDGGMIULWMQ-XHNCKOQMSA-N 1 3 186.299 0.473 20 0 ACADHO [NH3+][C@@H]1C[C@H](N[C@H]2CCOC2)C12CCC2 405224670 757211653 /nfs/dbraw/zinc/21/16/53/757211653.db2.gz CKGZORUORXVXNK-AEJSXWLSSA-N 1 3 196.294 0.635 20 0 ACADHO C[C@H](O)C[NH2+][C@H]1C[C@@H](N)C1(C)C 405415574 757212364 /nfs/dbraw/zinc/21/23/64/757212364.db2.gz VYTFNKPMCVZBTG-RNJXMRFFSA-N 1 3 172.272 0.083 20 0 ACADHO C[C@H](O)CN[C@H]1C[C@@H]([NH3+])C1(C)C 405415574 757212369 /nfs/dbraw/zinc/21/23/69/757212369.db2.gz VYTFNKPMCVZBTG-RNJXMRFFSA-N 1 3 172.272 0.083 20 0 ACADHO C[C@@H]1COC[C@H]1N[C@H](C)C1C[NH2+]C1 686249748 757302538 /nfs/dbraw/zinc/30/25/38/757302538.db2.gz MGILNAPOKDEAHS-NQMVMOMDSA-N 1 3 184.283 0.219 20 0 ACADHO C[C@H](N[C@H]1COC[C@H]1C)C1C[NH2+]C1 686249749 757306565 /nfs/dbraw/zinc/30/65/65/757306565.db2.gz MGILNAPOKDEAHS-WEDXCCLWSA-N 1 3 184.283 0.219 20 0 ACADHO C[C@@H]1COC[C@@H]1NCCC[NH+](C)C 688053910 757329269 /nfs/dbraw/zinc/32/92/69/757329269.db2.gz SECDQUBLFPNEGV-ZJUUUORDSA-N 1 3 186.299 0.563 20 0 ACADHO C[C@H]1COC[C@H]1NCCC[NH+](C)C 688053909 757329676 /nfs/dbraw/zinc/32/96/76/757329676.db2.gz SECDQUBLFPNEGV-VHSXEESVSA-N 1 3 186.299 0.563 20 0 ACADHO C[C@H]1COC[C@@H]1NCCC[NH+](C)C 688053907 757329986 /nfs/dbraw/zinc/32/99/86/757329986.db2.gz SECDQUBLFPNEGV-UWVGGRQHSA-N 1 3 186.299 0.563 20 0 ACADHO C[C@@H]1COC[C@H]1NCCC[NH+](C)C 688053905 757332077 /nfs/dbraw/zinc/33/20/77/757332077.db2.gz SECDQUBLFPNEGV-NXEZZACHSA-N 1 3 186.299 0.563 20 0 ACADHO C[C@H](O)CN(C1CC[NH2+]CC1)C1CC1 692085230 757369341 /nfs/dbraw/zinc/36/93/41/757369341.db2.gz GYYQZQIMFRMCPV-VIFPVBQESA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)C[N@@H+](C1CCNCC1)C1CC1 692085230 757369356 /nfs/dbraw/zinc/36/93/56/757369356.db2.gz GYYQZQIMFRMCPV-VIFPVBQESA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)C[N@H+](C1CCNCC1)C1CC1 692085230 757369369 /nfs/dbraw/zinc/36/93/69/757369369.db2.gz GYYQZQIMFRMCPV-VIFPVBQESA-N 1 3 198.310 0.584 20 0 ACADHO CC1CC(CN(C)C[C@@H](O)C[NH3+])C1 691980564 757370076 /nfs/dbraw/zinc/37/00/76/757370076.db2.gz YPFLMBSVPZPXJW-RTBKNWGFSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@@H](O)CN(C1CC[NH2+]CC1)C1CC1 692085227 757370569 /nfs/dbraw/zinc/37/05/69/757370569.db2.gz GYYQZQIMFRMCPV-SECBINFHSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)C[N@@H+](C1CCNCC1)C1CC1 692085227 757370582 /nfs/dbraw/zinc/37/05/82/757370582.db2.gz GYYQZQIMFRMCPV-SECBINFHSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)C[N@H+](C1CCNCC1)C1CC1 692085227 757370594 /nfs/dbraw/zinc/37/05/94/757370594.db2.gz GYYQZQIMFRMCPV-SECBINFHSA-N 1 3 198.310 0.584 20 0 ACADHO CC1CC(CN(C)C[C@H](O)C[NH3+])C1 691980565 757372121 /nfs/dbraw/zinc/37/21/21/757372121.db2.gz YPFLMBSVPZPXJW-UDNWOFFPSA-N 1 3 186.299 0.284 20 0 ACADHO NCC(CN)[NH2+]CCc1ccccc1 695288975 757412584 /nfs/dbraw/zinc/41/25/84/757412584.db2.gz DTHNNRIRYGAPLL-UHFFFAOYSA-N 1 3 193.294 0.105 20 0 ACADHO NCC(CN)[NH2+]CCc1cccs1 695282183 757413537 /nfs/dbraw/zinc/41/35/37/757413537.db2.gz JAPRNRRFBGNTLR-UHFFFAOYSA-N 1 3 199.323 0.166 20 0 ACADHO NCC(C[NH3+])NCc1ccccc1 695274653 757414099 /nfs/dbraw/zinc/41/40/99/757414099.db2.gz AEOLOFNVWWQNHK-UHFFFAOYSA-N 1 3 179.267 0.062 20 0 ACADHO Cc1cccc(CNC(CN)C[NH3+])c1 695289206 757414912 /nfs/dbraw/zinc/41/49/12/757414912.db2.gz HNKGXUSHIWVHBM-UHFFFAOYSA-N 1 3 193.294 0.371 20 0 ACADHO C=C/C=C/CC[N@@H+](C)C[C@@H](O)CN 713716051 572481433 /nfs/dbraw/zinc/48/14/33/572481433.db2.gz HDSYOPKSZWNQCN-YEZKRMTDSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C/CC[N@H+](C)C[C@@H](O)CN 713716051 572481435 /nfs/dbraw/zinc/48/14/35/572481435.db2.gz HDSYOPKSZWNQCN-YEZKRMTDSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C/CCN(C)C[C@@H](O)C[NH3+] 713716051 572481438 /nfs/dbraw/zinc/48/14/38/572481438.db2.gz HDSYOPKSZWNQCN-YEZKRMTDSA-N 1 3 184.283 0.370 20 0 ACADHO COC1CC(CN(C)C2CC([NH3+])C2)C1 703323202 757481967 /nfs/dbraw/zinc/48/19/67/757481967.db2.gz JHDGYZBWZPWSAS-UHFFFAOYSA-N 1 3 198.310 0.833 20 0 ACADHO CC(C)N1CCN(C[C@@H]2CC[NH2+]2)CC1 307311408 572701189 /nfs/dbraw/zinc/70/11/89/572701189.db2.gz FYIIRABNHWXKIF-NSHDSACASA-N 1 3 197.326 0.374 20 0 ACADHO CC[C@@H](COC)NC[C@H](C)C[NH2+]C 1118058560 757654151 /nfs/dbraw/zinc/65/41/51/757654151.db2.gz XXIISINOCVJYQS-ZJUUUORDSA-N 1 3 188.315 0.857 20 0 ACADHO C[NH2+]C[C@H](C)CN[C@@H](C)[C@H](C)OC 1118058525 757654856 /nfs/dbraw/zinc/65/48/56/757654856.db2.gz KUDISAVDQRJYMB-GUBZILKMSA-N 1 3 188.315 0.855 20 0 ACADHO CC[C@@H](COC)NC[C@@H](C)C[NH2+]C 1118058558 757654952 /nfs/dbraw/zinc/65/49/52/757654952.db2.gz XXIISINOCVJYQS-UWVGGRQHSA-N 1 3 188.315 0.857 20 0 ACADHO CC[C@H](COC)NC[C@@H](C)C[NH2+]C 1118058559 757659718 /nfs/dbraw/zinc/65/97/18/757659718.db2.gz XXIISINOCVJYQS-VHSXEESVSA-N 1 3 188.315 0.857 20 0 ACADHO C[NH2+]C[C@H](C)CN[C@@H](C)[C@@H](C)OC 1118058529 757660469 /nfs/dbraw/zinc/66/04/69/757660469.db2.gz KUDISAVDQRJYMB-LPEHRKFASA-N 1 3 188.315 0.855 20 0 ACADHO C[NH2+]C[C@H](C)CN[C@H](C)[C@H](C)OC 1118058523 757660524 /nfs/dbraw/zinc/66/05/24/757660524.db2.gz KUDISAVDQRJYMB-AEJSXWLSSA-N 1 3 188.315 0.855 20 0 ACADHO C[NH2+]C[C@H](C)CN[C@H](C)[C@@H](C)OC 1118058527 757662599 /nfs/dbraw/zinc/66/25/99/757662599.db2.gz KUDISAVDQRJYMB-IVZWLZJFSA-N 1 3 188.315 0.855 20 0 ACADHO CC[C@H](COC)NC[C@H](C)C[NH2+]C 1118058557 757662758 /nfs/dbraw/zinc/66/27/58/757662758.db2.gz XXIISINOCVJYQS-NXEZZACHSA-N 1 3 188.315 0.857 20 0 ACADHO CNCC1([NH3+])CCC1 88051849 573054884 /nfs/dbraw/zinc/05/48/84/573054884.db2.gz XHDPZFGEBMHSBT-UHFFFAOYSA-N 1 3 114.192 0.087 20 0 ACADHO NCC(=O)Nc1cccc2c1C[NH2+]C2 1122137904 757831274 /nfs/dbraw/zinc/83/12/74/757831274.db2.gz ZSJQEXLMBAVGTE-UHFFFAOYSA-N 1 3 191.234 0.187 20 0 ACADHO C[C@@H]1N[C@H](C)CC[C@H]1[NH3+] 82707740 573166538 /nfs/dbraw/zinc/16/65/38/573166538.db2.gz NQAJSVQZNREMCL-DSYKOEDSSA-N 1 3 128.219 0.474 20 0 ACADHO CNC[C@H](C)C[NH2+]C(C)C 86070461 573243239 /nfs/dbraw/zinc/24/32/39/573243239.db2.gz UGSYSZUMDACRRE-QMMMGPOBSA-N 1 3 144.262 0.840 20 0 ACADHO CC[C@H]1C[C@@H](N)CC[NH2+]1 107114775 573343636 /nfs/dbraw/zinc/34/36/36/573343636.db2.gz CYDJDPALUPOKCN-BQBZGAKWSA-N 1 3 128.219 0.476 20 0 ACADHO CC[C@H]1C[C@@H]([NH3+])CCN1 107114775 573343641 /nfs/dbraw/zinc/34/36/41/573343641.db2.gz CYDJDPALUPOKCN-BQBZGAKWSA-N 1 3 128.219 0.476 20 0 ACADHO CC[C@H]1C[C@H](N)CC[NH2+]1 107114770 573345937 /nfs/dbraw/zinc/34/59/37/573345937.db2.gz CYDJDPALUPOKCN-RQJHMYQMSA-N 1 3 128.219 0.476 20 0 ACADHO CC[C@H]1C[C@H]([NH3+])CCN1 107114770 573345943 /nfs/dbraw/zinc/34/59/43/573345943.db2.gz CYDJDPALUPOKCN-RQJHMYQMSA-N 1 3 128.219 0.476 20 0 ACADHO CC[C@@H]1C[C@H](N)CC[NH2+]1 107114767 573346049 /nfs/dbraw/zinc/34/60/49/573346049.db2.gz CYDJDPALUPOKCN-RNFRBKRXSA-N 1 3 128.219 0.476 20 0 ACADHO CC[C@@H]1C[C@H]([NH3+])CCN1 107114767 573346055 /nfs/dbraw/zinc/34/60/55/573346055.db2.gz CYDJDPALUPOKCN-RNFRBKRXSA-N 1 3 128.219 0.476 20 0 ACADHO N[C@@H]1CCC[C@H]([NH2+]C[C@@H]2CCOC2)C1 86403280 573410169 /nfs/dbraw/zinc/41/01/69/573410169.db2.gz NZDLMWHRLWJXMR-AXFHLTTASA-N 1 3 198.310 0.882 20 0 ACADHO CN1CC[C@H](N[C@@H]2CCC[C@H]([NH3+])C2)C1 86403570 573412214 /nfs/dbraw/zinc/41/22/14/573412214.db2.gz SXBVRPLPEAZPCY-AXFHLTTASA-N 1 3 197.326 0.550 20 0 ACADHO N[C@@H]1CCC[C@@H]([NH2+]C[C@@H]2CCOC2)C1 86403277 573412314 /nfs/dbraw/zinc/41/23/14/573412314.db2.gz NZDLMWHRLWJXMR-HBNTYKKESA-N 1 3 198.310 0.882 20 0 ACADHO C[C@@H](CNC1=[NH+]CCN1C)CN(C)C 308609095 573499365 /nfs/dbraw/zinc/49/93/65/573499365.db2.gz KMDPTRFSACCYGR-VIFPVBQESA-N 1 3 198.314 0.075 20 0 ACADHO CC(C)N1CCN(C[C@H]2CC[NH2+]2)CC1 307311405 572701456 /nfs/dbraw/zinc/70/14/56/572701456.db2.gz FYIIRABNHWXKIF-LLVKDONJSA-N 1 3 197.326 0.374 20 0 ACADHO CCC(CC)NC[C@H]1C[NH2+]C[C@H]1O 308526087 573236243 /nfs/dbraw/zinc/23/62/43/573236243.db2.gz XNMHGFGHBAVVJA-PSASIEDQSA-N 1 3 186.299 0.345 20 0 ACADHO CCC(CC)[NH2+]C[C@H]1CNC[C@H]1O 308526087 573236250 /nfs/dbraw/zinc/23/62/50/573236250.db2.gz XNMHGFGHBAVVJA-PSASIEDQSA-N 1 3 186.299 0.345 20 0 ACADHO CC[C@@H](O)CNC[C@H](C)C[NH+](C)C 308348605 573322787 /nfs/dbraw/zinc/32/27/87/573322787.db2.gz XDNWWPSSPKERPT-VHSXEESVSA-N 1 3 188.315 0.545 20 0 ACADHO CC[NH2+][C@@H]1CCC[C@@H](N)C1 86401527 573409420 /nfs/dbraw/zinc/40/94/20/573409420.db2.gz YKSQAFCIVANURR-HTQZYQBOSA-N 1 3 142.246 0.866 20 0 ACADHO CC[NH2+][C@@H]1CCC[C@H](N)C1 86401523 573410479 /nfs/dbraw/zinc/41/04/79/573410479.db2.gz YKSQAFCIVANURR-JGVFFNPUSA-N 1 3 142.246 0.866 20 0 ACADHO C[C@@H]1COC[C@@H]1N[C@H](C)C1C[NH2+]C1 686249747 573710742 /nfs/dbraw/zinc/71/07/42/573710742.db2.gz MGILNAPOKDEAHS-MRTMQBJTSA-N 1 3 184.283 0.219 20 0 ACADHO C[C@@H]1COC[C@@H]1[NH2+][C@H](C)C1CNC1 686249747 573710747 /nfs/dbraw/zinc/71/07/47/573710747.db2.gz MGILNAPOKDEAHS-MRTMQBJTSA-N 1 3 184.283 0.219 20 0 ACADHO C[C@H](N[C@@H]1COC[C@H]1C)C1C[NH2+]C1 686249746 573710798 /nfs/dbraw/zinc/71/07/98/573710798.db2.gz MGILNAPOKDEAHS-KHQFGBGNSA-N 1 3 184.283 0.219 20 0 ACADHO C[C@H]([NH2+][C@@H]1COC[C@H]1C)C1CNC1 686249746 573710804 /nfs/dbraw/zinc/71/08/04/573710804.db2.gz MGILNAPOKDEAHS-KHQFGBGNSA-N 1 3 184.283 0.219 20 0 ACADHO C[C@H](O)[C@@H](C)N1CCC([NH3+])CC1 87124541 573783450 /nfs/dbraw/zinc/78/34/50/573783450.db2.gz ROAHUHVQTMCYKT-SFYZADRCSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@@H](O)[C@@H](C)N1CCC([NH3+])CC1 87124533 573783668 /nfs/dbraw/zinc/78/36/68/573783668.db2.gz ROAHUHVQTMCYKT-HTQZYQBOSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@@H]([C@@H](C)O)N1CCC([NH3+])CC1 87124531 573787006 /nfs/dbraw/zinc/78/70/06/573787006.db2.gz ROAHUHVQTMCYKT-JGVFFNPUSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@H]1NCCC[C@H]1[NH3+] 84327101 573830125 /nfs/dbraw/zinc/83/01/25/573830125.db2.gz VRSIHZAGCZQYOU-PHDIDXHHSA-N 1 3 114.192 0.086 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCC[C@@H]1CO)C1CNC1 686251494 573957336 /nfs/dbraw/zinc/95/73/36/573957336.db2.gz NBNMENNBPGYUSM-IQJOONFLSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@H](N[C@@H]1CCC[C@@H]1CO)C1C[NH2+]C1 686251494 573957342 /nfs/dbraw/zinc/95/73/42/573957342.db2.gz NBNMENNBPGYUSM-IQJOONFLSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@H](N[C@H]1C=CCC1)C1C[NH2+]C1 686251657 573968043 /nfs/dbraw/zinc/96/80/43/573968043.db2.gz SSPOERCRAJQLHU-WPRPVWTQSA-N 1 3 166.268 0.903 20 0 ACADHO C[C@H]([NH2+][C@H]1C=CCC1)C1CNC1 686251657 573968045 /nfs/dbraw/zinc/96/80/45/573968045.db2.gz SSPOERCRAJQLHU-WPRPVWTQSA-N 1 3 166.268 0.903 20 0 ACADHO C1C[NH2+]C[C@H](CN[C@@H]2CCCOC2)C1 87647218 573990126 /nfs/dbraw/zinc/99/01/26/573990126.db2.gz YPKARCVLFDEOKH-GHMZBOCLSA-N 1 3 198.310 0.755 20 0 ACADHO C1CNC[C@H](C[NH2+][C@@H]2CCCOC2)C1 87647218 573990131 /nfs/dbraw/zinc/99/01/31/573990131.db2.gz YPKARCVLFDEOKH-GHMZBOCLSA-N 1 3 198.310 0.755 20 0 ACADHO C1C[NH2+]C[C@H](CN[C@H]2CCCOC2)C1 87647222 573990633 /nfs/dbraw/zinc/99/06/33/573990633.db2.gz YPKARCVLFDEOKH-MNOVXSKESA-N 1 3 198.310 0.755 20 0 ACADHO C1COC[C@@H]([NH2+]C[C@@H]2CCCNC2)C1 87647222 573990634 /nfs/dbraw/zinc/99/06/34/573990634.db2.gz YPKARCVLFDEOKH-MNOVXSKESA-N 1 3 198.310 0.755 20 0 ACADHO CN1CCCC[C@@H]1CNC1CC([NH3+])C1 87651805 573993675 /nfs/dbraw/zinc/99/36/75/573993675.db2.gz FTGRMBVAJXCQAJ-VQXHTEKXSA-N 1 3 197.326 0.550 20 0 ACADHO CN1CCCC[C@H]1CNC1CC([NH3+])C1 87651806 573993871 /nfs/dbraw/zinc/99/38/71/573993871.db2.gz FTGRMBVAJXCQAJ-ILDUYXDCSA-N 1 3 197.326 0.550 20 0 ACADHO CC(C)C[NH2+]C1CC(N)C1 87651039 573994577 /nfs/dbraw/zinc/99/45/77/573994577.db2.gz BDTRLNYBXZUDRN-UHFFFAOYSA-N 1 3 142.246 0.722 20 0 ACADHO CC(C)CNC1CC([NH3+])C1 87651039 573994580 /nfs/dbraw/zinc/99/45/80/573994580.db2.gz BDTRLNYBXZUDRN-UHFFFAOYSA-N 1 3 142.246 0.722 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCC[C@@H]1CO)C1CNC1 686251963 574009342 /nfs/dbraw/zinc/00/93/42/574009342.db2.gz NBNMENNBPGYUSM-FXPVBKGRSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@@H](N[C@@H]1CCC[C@@H]1CO)C1C[NH2+]C1 686251963 574009348 /nfs/dbraw/zinc/00/93/48/574009348.db2.gz NBNMENNBPGYUSM-FXPVBKGRSA-N 1 3 198.310 0.345 20 0 ACADHO CNC(=[NH2+])NC[C@@H](C)N1CCCC1 112332653 574036783 /nfs/dbraw/zinc/03/67/83/574036783.db2.gz CDGILHWRONSYPI-MRVPVSSYSA-N 1 3 184.287 0.214 20 0 ACADHO CNC(=[NH2+])NC[C@H](C)N1CCCC1 112332651 574036865 /nfs/dbraw/zinc/03/68/65/574036865.db2.gz CDGILHWRONSYPI-QMMMGPOBSA-N 1 3 184.287 0.214 20 0 ACADHO CC(=O)CN(C)CC1CC[NH2+]CC1 1207436476 762154631 /nfs/dbraw/zinc/15/46/31/762154631.db2.gz JFTJGLFZQVXXPF-UHFFFAOYSA-N 1 3 184.283 0.507 20 0 ACADHO C[C@H]1C[C@@H](N[C@H]2CCC[NH2+]C2)CCO1 1246122102 765191979 /nfs/dbraw/zinc/19/19/79/765191979.db2.gz GDTXSVOLKDSLQN-DCAQKATOSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H]1C[C@H](N[C@H]2CCC[NH2+]C2)CCO1 1246122100 765193853 /nfs/dbraw/zinc/19/38/53/765193853.db2.gz GDTXSVOLKDSLQN-AXFHLTTASA-N 1 3 198.310 0.896 20 0 ACADHO CC[C@@H]1C[C@H]1C[N@H+](C)C[C@@H](O)CN 723073697 673923472 /nfs/dbraw/zinc/92/34/72/673923472.db2.gz MXOQCKCFYIKSMI-UTLUCORTSA-N 1 3 186.299 0.284 20 0 ACADHO CC[C@@H]1C[C@H]1C[N@@H+](C)C[C@@H](O)CN 723073697 673923474 /nfs/dbraw/zinc/92/34/74/673923474.db2.gz MXOQCKCFYIKSMI-UTLUCORTSA-N 1 3 186.299 0.284 20 0 ACADHO CC[C@@H]1C[C@H]1C[N@H+](C)C[C@H](O)CN 723073695 673923484 /nfs/dbraw/zinc/92/34/84/673923484.db2.gz MXOQCKCFYIKSMI-KXUCPTDWSA-N 1 3 186.299 0.284 20 0 ACADHO CC[C@@H]1C[C@H]1C[N@@H+](C)C[C@H](O)CN 723073695 673923486 /nfs/dbraw/zinc/92/34/86/673923486.db2.gz MXOQCKCFYIKSMI-KXUCPTDWSA-N 1 3 186.299 0.284 20 0 ACADHO CNC[C@H](O)C[N@@H+]1CCC[C@H](C)C1 108015199 1169143838 /nfs/dbraw/zinc/14/38/38/1169143838.db2.gz KEXJRIODOMAVJI-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@H](O)C[N@H+]1CCC[C@H](C)C1 108015199 1169143845 /nfs/dbraw/zinc/14/38/45/1169143845.db2.gz KEXJRIODOMAVJI-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@H](O)CN1CCC[C@H](C)C1 108015199 1169143851 /nfs/dbraw/zinc/14/38/51/1169143851.db2.gz KEXJRIODOMAVJI-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO C[C@H]1C[C@@H]1CN1C[C@@H]([NH3+])[C@H](C)C1 723453409 673927466 /nfs/dbraw/zinc/92/74/66/673927466.db2.gz VGZGLYFKMSFWHJ-SGIHWFKDSA-N 1 3 168.284 0.921 20 0 ACADHO C[C@@H]1CN(C[C@H]2C[C@H]2C)C[C@H]1[NH3+] 723453410 673927494 /nfs/dbraw/zinc/92/74/94/673927494.db2.gz VGZGLYFKMSFWHJ-ZYUZMQFOSA-N 1 3 168.284 0.921 20 0 ACADHO NCC(C[NH3+])NCc1cccc(F)c1 309082288 673936295 /nfs/dbraw/zinc/93/62/95/673936295.db2.gz RJZKZQKPSFOFAC-UHFFFAOYSA-N 1 3 197.257 0.201 20 0 ACADHO NC1CC([NH2+]C[C@H]2CCSC2)C1 228554441 673939590 /nfs/dbraw/zinc/93/95/90/673939590.db2.gz HPSXYEDNUJKUEE-AFPNSQJFSA-N 1 3 186.324 0.819 20 0 ACADHO C[C@H](NC(CN)C[NH3+])c1cccnc1 309338512 673942200 /nfs/dbraw/zinc/94/22/00/673942200.db2.gz BEDMYEIDMRUECI-QMMMGPOBSA-N 1 3 194.282 0.018 20 0 ACADHO C[C@H](CO)N(C)C[C@@H]1CCC[NH2+]C1 125577629 1169172833 /nfs/dbraw/zinc/17/28/33/1169172833.db2.gz ZFQPSTJGBCRYKM-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO C[C@H]1COCCN(C[C@@H]2CC[NH2+]C2)C1 306788917 673955689 /nfs/dbraw/zinc/95/56/89/673955689.db2.gz XPMCVZBSKBYEHP-GHMZBOCLSA-N 1 3 198.310 0.564 20 0 ACADHO CN(CCCF)C[C@@H]1CC[NH2+]C1 212589228 673957289 /nfs/dbraw/zinc/95/72/89/673957289.db2.gz WORNUXNDFLBFLH-SECBINFHSA-N 1 3 174.263 0.887 20 0 ACADHO C[N@H+](CCCN)CCCCCCO 226423815 673969014 /nfs/dbraw/zinc/96/90/14/673969014.db2.gz YMVKLMPKTQFNLQ-UHFFFAOYSA-N 1 3 188.315 0.820 20 0 ACADHO C[N@@H+](CCCN)CCCCCCO 226423815 673969018 /nfs/dbraw/zinc/96/90/18/673969018.db2.gz YMVKLMPKTQFNLQ-UHFFFAOYSA-N 1 3 188.315 0.820 20 0 ACADHO CN(CCC[NH3+])CCCCCCO 226423815 673969020 /nfs/dbraw/zinc/96/90/20/673969020.db2.gz YMVKLMPKTQFNLQ-UHFFFAOYSA-N 1 3 188.315 0.820 20 0 ACADHO COC1CC(CN2CCC([NH3+])CC2)C1 703164685 673980852 /nfs/dbraw/zinc/98/08/52/673980852.db2.gz QRTOIAICTUEOIC-UHFFFAOYSA-N 1 3 198.310 0.835 20 0 ACADHO COC1CC(C[N@@H+]2CCC[C@H](N)C2)C1 703125377 673981323 /nfs/dbraw/zinc/98/13/23/673981323.db2.gz FVEAVSBZHBIYLR-YVNMAJEFSA-N 1 3 198.310 0.835 20 0 ACADHO COC1CC(C[N@H+]2CCC[C@H](N)C2)C1 703125377 673981324 /nfs/dbraw/zinc/98/13/24/673981324.db2.gz FVEAVSBZHBIYLR-YVNMAJEFSA-N 1 3 198.310 0.835 20 0 ACADHO CC[C@H](O)CN1CCC(C)([NH3+])CC1 704550457 673985124 /nfs/dbraw/zinc/98/51/24/673985124.db2.gz IFDGDDPUIDVSJV-VIFPVBQESA-N 1 3 186.299 0.571 20 0 ACADHO CCN(C)C[C@@H](O)C[N@@H+]1CC[C@@H]1C 706756365 673987957 /nfs/dbraw/zinc/98/79/57/673987957.db2.gz XIAKEQUZHHRPOJ-VHSXEESVSA-N 1 3 186.299 0.393 20 0 ACADHO CCN(C)C[C@@H](O)C[N@H+]1CC[C@@H]1C 706756365 673987958 /nfs/dbraw/zinc/98/79/58/673987958.db2.gz XIAKEQUZHHRPOJ-VHSXEESVSA-N 1 3 186.299 0.393 20 0 ACADHO CCN(C)C[C@H](O)C[N@@H+]1CC[C@@H]1C 706756364 673988067 /nfs/dbraw/zinc/98/80/67/673988067.db2.gz XIAKEQUZHHRPOJ-UWVGGRQHSA-N 1 3 186.299 0.393 20 0 ACADHO CCN(C)C[C@H](O)C[N@H+]1CC[C@@H]1C 706756364 673988068 /nfs/dbraw/zinc/98/80/68/673988068.db2.gz XIAKEQUZHHRPOJ-UWVGGRQHSA-N 1 3 186.299 0.393 20 0 ACADHO CCN(C)C[C@@H](O)C[N@@H+]1CC[C@H]1C 706756363 673988405 /nfs/dbraw/zinc/98/84/05/673988405.db2.gz XIAKEQUZHHRPOJ-NXEZZACHSA-N 1 3 186.299 0.393 20 0 ACADHO CCN(C)C[C@@H](O)C[N@H+]1CC[C@H]1C 706756363 673988406 /nfs/dbraw/zinc/98/84/06/673988406.db2.gz XIAKEQUZHHRPOJ-NXEZZACHSA-N 1 3 186.299 0.393 20 0 ACADHO CCN(C)C[C@H](O)C[N@@H+]1CC[C@H]1C 706756366 673988415 /nfs/dbraw/zinc/98/84/15/673988415.db2.gz XIAKEQUZHHRPOJ-ZJUUUORDSA-N 1 3 186.299 0.393 20 0 ACADHO CCN(C)C[C@H](O)C[N@H+]1CC[C@H]1C 706756366 673988416 /nfs/dbraw/zinc/98/84/16/673988416.db2.gz XIAKEQUZHHRPOJ-ZJUUUORDSA-N 1 3 186.299 0.393 20 0 ACADHO C[NH2+]CCCN1CC[C@@H](CF)C1 711419007 673999908 /nfs/dbraw/zinc/99/99/08/673999908.db2.gz ZROIDADEONTWAR-VIFPVBQESA-N 1 3 174.263 0.887 20 0 ACADHO C[NH2+]CCCN1CC[C@H](CF)C1 711419005 674000902 /nfs/dbraw/zinc/00/09/02/674000902.db2.gz ZROIDADEONTWAR-SECBINFHSA-N 1 3 174.263 0.887 20 0 ACADHO C[C@H]([NH3+])[C@H]1CCN(CCOC2CC2)C1 711744542 674002256 /nfs/dbraw/zinc/00/22/56/674002256.db2.gz AKHQKFKPOUZVKJ-UWVGGRQHSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]([NH3+])[C@H]1CCN(CCOC2CC2)C1 711744545 674002374 /nfs/dbraw/zinc/00/23/74/674002374.db2.gz AKHQKFKPOUZVKJ-ZJUUUORDSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]([NH3+])[C@@H]1CCN(CCOC2CC2)C1 711744543 674002541 /nfs/dbraw/zinc/00/25/41/674002541.db2.gz AKHQKFKPOUZVKJ-VHSXEESVSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]([NH3+])[C@@H]1CCN(CCOC2CC2)C1 711744540 674002692 /nfs/dbraw/zinc/00/26/92/674002692.db2.gz AKHQKFKPOUZVKJ-NXEZZACHSA-N 1 3 198.310 0.835 20 0 ACADHO [NH3+]C[C@@H]1CCN(CCOC2CC2)C1 711746659 674002713 /nfs/dbraw/zinc/00/27/13/674002713.db2.gz UIXOVLCBXPPZLC-VIFPVBQESA-N 1 3 184.283 0.446 20 0 ACADHO [NH3+]C[C@H]1CCN(CCOC2CC2)C1 711746657 674002949 /nfs/dbraw/zinc/00/29/49/674002949.db2.gz UIXOVLCBXPPZLC-SECBINFHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@]1(C[NH3+])CCN(CCOC2CC2)C1 711745080 674003196 /nfs/dbraw/zinc/00/31/96/674003196.db2.gz HFJCWASXWGEZOF-NSHDSACASA-N 1 3 198.310 0.836 20 0 ACADHO [NH3+]C[C@H]1CCCN(CCOC2CC2)C1 711745048 674003237 /nfs/dbraw/zinc/00/32/37/674003237.db2.gz GQDUDQPJYNGIOK-SNVBAGLBSA-N 1 3 198.310 0.836 20 0 ACADHO [NH3+]C[C@@H]1CCCN(CCOC2CC2)C1 711745045 674003293 /nfs/dbraw/zinc/00/32/93/674003293.db2.gz GQDUDQPJYNGIOK-JTQLQIEISA-N 1 3 198.310 0.836 20 0 ACADHO C[C@]1(C[NH3+])CCN(CCOC2CC2)C1 711745078 674003616 /nfs/dbraw/zinc/00/36/16/674003616.db2.gz HFJCWASXWGEZOF-LLVKDONJSA-N 1 3 198.310 0.836 20 0 ACADHO CC1(C)[C@@H]([NH3+])C[C@@H]1NCCOC1CC1 715027610 674019317 /nfs/dbraw/zinc/01/93/17/674019317.db2.gz QJWHDQNNTRCSBR-UWVGGRQHSA-N 1 3 198.310 0.881 20 0 ACADHO CC1(C)[C@@H](NCCOC2CC2)C[C@H]1[NH3+] 715027612 674019875 /nfs/dbraw/zinc/01/98/75/674019875.db2.gz QJWHDQNNTRCSBR-ZJUUUORDSA-N 1 3 198.310 0.881 20 0 ACADHO CC1(C)[C@@H]([NH3+])C[C@H]1NCCOC1CC1 715027611 674019901 /nfs/dbraw/zinc/01/99/01/674019901.db2.gz QJWHDQNNTRCSBR-VHSXEESVSA-N 1 3 198.310 0.881 20 0 ACADHO CC1(C)[C@H]([NH3+])C[C@H]1NCCOC1CC1 715027609 674019953 /nfs/dbraw/zinc/01/99/53/674019953.db2.gz QJWHDQNNTRCSBR-NXEZZACHSA-N 1 3 198.310 0.881 20 0 ACADHO Cc1cn[nH]c1CNCCC(C)(C)[NH3+] 716454903 674025026 /nfs/dbraw/zinc/02/50/26/674025026.db2.gz XHXBXJYAFJVADS-UHFFFAOYSA-N 1 3 196.298 0.935 20 0 ACADHO CN(CC1CCC1)C[C@@]1(O)CC[NH2+]C1 157138040 1169258436 /nfs/dbraw/zinc/25/84/36/1169258436.db2.gz DLDYLCIGEXJAJR-LLVKDONJSA-N 1 3 198.310 0.443 20 0 ACADHO CN(CC1CCC1)C[C@]1(O)CC[NH2+]C1 157137884 1169258599 /nfs/dbraw/zinc/25/85/99/1169258599.db2.gz DLDYLCIGEXJAJR-NSHDSACASA-N 1 3 198.310 0.443 20 0 ACADHO CC[C@](C)(O)CN1CCC([NH3+])CC1 160223715 1169260047 /nfs/dbraw/zinc/26/00/47/1169260047.db2.gz PWIPHZVXLGIUPR-JTQLQIEISA-N 1 3 186.299 0.571 20 0 ACADHO CC[C@@](C)(O)CN1CCC([NH3+])CC1 160223824 1169260459 /nfs/dbraw/zinc/26/04/59/1169260459.db2.gz PWIPHZVXLGIUPR-SNVBAGLBSA-N 1 3 186.299 0.571 20 0 ACADHO CC[C@H](O)CN1CC[C@]2(CC[NH2+]C2)C1 306416293 674072333 /nfs/dbraw/zinc/07/23/33/674072333.db2.gz WBTHWGDKGRXSKB-QWRGUYRKSA-N 1 3 198.310 0.443 20 0 ACADHO CC[C@H](O)CN1CC[C@@]2(CC[NH2+]C2)C1 306416294 674073115 /nfs/dbraw/zinc/07/31/15/674073115.db2.gz WBTHWGDKGRXSKB-WDEREUQCSA-N 1 3 198.310 0.443 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@@H]1NC[C@H]1C[C@H](O)C1 720934986 674074523 /nfs/dbraw/zinc/07/45/23/674074523.db2.gz FQQOAMCIBISMAJ-NAKRPEOUSA-N 1 3 198.310 0.487 20 0 ACADHO C[C@H]1[NH2+]CCC[C@H]1NC[C@H]1C[C@H](O)C1 720934983 674074535 /nfs/dbraw/zinc/07/45/35/674074535.db2.gz FQQOAMCIBISMAJ-GWOFURMSSA-N 1 3 198.310 0.487 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@H]1NC[C@H]1C[C@H](O)C1 720934989 674075039 /nfs/dbraw/zinc/07/50/39/674075039.db2.gz FQQOAMCIBISMAJ-XWLWVQCSSA-N 1 3 198.310 0.487 20 0 ACADHO C[C@H]1[NH2+]CCC[C@@H]1NC[C@H]1C[C@H](O)C1 720934979 674075078 /nfs/dbraw/zinc/07/50/78/674075078.db2.gz FQQOAMCIBISMAJ-DBIOUOCHSA-N 1 3 198.310 0.487 20 0 ACADHO NC[C@@H]1CCC[C@H]1[NH2+]C[C@H]1C[C@H](O)C1 720935964 674075097 /nfs/dbraw/zinc/07/50/97/674075097.db2.gz FHBUYHNRMFROLZ-XWLWVQCSSA-N 1 3 198.310 0.474 20 0 ACADHO NC[C@H]1CCC[C@H]1[NH2+]C[C@H]1C[C@H](O)C1 720935958 674075119 /nfs/dbraw/zinc/07/51/19/674075119.db2.gz FHBUYHNRMFROLZ-GWOFURMSSA-N 1 3 198.310 0.474 20 0 ACADHO NC[C@@H]1CCC[C@@H]1[NH2+]C[C@H]1C[C@H](O)C1 720935961 674075124 /nfs/dbraw/zinc/07/51/24/674075124.db2.gz FHBUYHNRMFROLZ-NAKRPEOUSA-N 1 3 198.310 0.474 20 0 ACADHO NC[C@H]1CCC[C@@H]1[NH2+]C[C@H]1C[C@H](O)C1 720935956 674075145 /nfs/dbraw/zinc/07/51/45/674075145.db2.gz FHBUYHNRMFROLZ-DBIOUOCHSA-N 1 3 198.310 0.474 20 0 ACADHO FC(F)CCNC1CC[NH2+]CC1 212763008 1169332684 /nfs/dbraw/zinc/33/26/84/1169332684.db2.gz PXWZZWSTLYRANV-UHFFFAOYSA-N 1 3 178.226 0.983 20 0 ACADHO CO[C@H](C)CNC[C@@H]1CCC[NH2+]C1 223909388 1169362536 /nfs/dbraw/zinc/36/25/36/1169362536.db2.gz AZFDBUVYHBZTHS-NXEZZACHSA-N 1 3 186.299 0.611 20 0 ACADHO CO[C@@H](C)CNC[C@@H]1CCC[NH2+]C1 223909331 1169362395 /nfs/dbraw/zinc/36/23/95/1169362395.db2.gz AZFDBUVYHBZTHS-VHSXEESVSA-N 1 3 186.299 0.611 20 0 ACADHO CO[C@H](C)C[NH2+]CC1(N)CCCC1 224304273 1169363782 /nfs/dbraw/zinc/36/37/82/1169363782.db2.gz LDICRYXPIXAVGU-SECBINFHSA-N 1 3 186.299 0.882 20 0 ACADHO CO[C@@H](C)C[NH2+]CC1(N)CCCC1 224304239 1169366565 /nfs/dbraw/zinc/36/65/65/1169366565.db2.gz LDICRYXPIXAVGU-VIFPVBQESA-N 1 3 186.299 0.882 20 0 ACADHO CC[C@@](C)(O)CN(C)CCC[NH2+]C 229415591 1169385807 /nfs/dbraw/zinc/38/58/07/1169385807.db2.gz OYUQHOPREXVRLC-SNVBAGLBSA-N 1 3 188.315 0.689 20 0 ACADHO CC[C@](C)(O)C[N@@H+]1CCC[C@@H](N)C1 229288455 1169389258 /nfs/dbraw/zinc/38/92/58/1169389258.db2.gz IBCPSVDZGQZBDY-ZJUUUORDSA-N 1 3 186.299 0.571 20 0 ACADHO CC[C@](C)(O)C[N@H+]1CCC[C@@H](N)C1 229288455 1169389272 /nfs/dbraw/zinc/38/92/72/1169389272.db2.gz IBCPSVDZGQZBDY-ZJUUUORDSA-N 1 3 186.299 0.571 20 0 ACADHO CC[C@](C)(O)CN(C)CCC[NH2+]C 229415600 1169389818 /nfs/dbraw/zinc/38/98/18/1169389818.db2.gz OYUQHOPREXVRLC-JTQLQIEISA-N 1 3 188.315 0.689 20 0 ACADHO CC[C@@](C)(O)C[N@@H+]1CCC[C@@H](N)C1 229288445 1169390439 /nfs/dbraw/zinc/39/04/39/1169390439.db2.gz IBCPSVDZGQZBDY-NXEZZACHSA-N 1 3 186.299 0.571 20 0 ACADHO CC[C@@](C)(O)C[N@H+]1CCC[C@@H](N)C1 229288445 1169390453 /nfs/dbraw/zinc/39/04/53/1169390453.db2.gz IBCPSVDZGQZBDY-NXEZZACHSA-N 1 3 186.299 0.571 20 0 ACADHO NC1CC([NH2+][C@@H]2CCC[C@@H]2CO)C1 231291407 1169402591 /nfs/dbraw/zinc/40/25/91/1169402591.db2.gz INRIESQLEFZAHZ-SEZDTBSWSA-N 1 3 184.283 0.227 20 0 ACADHO [NH3+]C1CC(N[C@@H]2CCC[C@@H]2CO)C1 231291407 1169402595 /nfs/dbraw/zinc/40/25/95/1169402595.db2.gz INRIESQLEFZAHZ-SEZDTBSWSA-N 1 3 184.283 0.227 20 0 ACADHO OC[C@H]1CCC[C@H]1[NH2+]C1CCNCC1 231292496 1169402974 /nfs/dbraw/zinc/40/29/74/1169402974.db2.gz OZKITSSEBYXSCU-MWLCHTKSSA-N 1 3 198.310 0.489 20 0 ACADHO CCN1CC[C@@H](C[NH2+]C[C@H](C)O)C1 233486246 1169411761 /nfs/dbraw/zinc/41/17/61/1169411761.db2.gz HNEGQDPUVZRTDU-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO CCN1CC[C@H](C[NH2+]C[C@H](C)O)C1 233493097 1169411926 /nfs/dbraw/zinc/41/19/26/1169411926.db2.gz HNEGQDPUVZRTDU-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO CCN1CCC[C@@H]([NH2+][C@@H](C)CN)C1 233488127 1169413415 /nfs/dbraw/zinc/41/34/15/1169413415.db2.gz ZVRAUCWEIJFPGJ-VHSXEESVSA-N 1 3 185.315 0.408 20 0 ACADHO CCN1CCC[C@H]([NH2+][C@@H](C)CN)C1 233502540 1169413879 /nfs/dbraw/zinc/41/38/79/1169413879.db2.gz ZVRAUCWEIJFPGJ-UWVGGRQHSA-N 1 3 185.315 0.408 20 0 ACADHO CO[C@@H](C)CNC[C@@H]1C[NH2+]C[C@H]1C 234734598 1169415088 /nfs/dbraw/zinc/41/50/88/1169415088.db2.gz NVUGSSGPGQRDPE-UTLUCORTSA-N 1 3 186.299 0.466 20 0 ACADHO CN(CCCO)C[C@@H]1CCC[NH2+]C1 234285308 1169416688 /nfs/dbraw/zinc/41/66/88/1169416688.db2.gz VEBMYTDJUHDMFZ-SNVBAGLBSA-N 1 3 186.299 0.300 20 0 ACADHO CO[C@@H]1CCC[C@H]1NC[C@H]1CC[NH2+]C1 250444220 1169425725 /nfs/dbraw/zinc/42/57/25/1169425725.db2.gz BZGFHDWMHUBZAV-HBNTYKKESA-N 1 3 198.310 0.753 20 0 ACADHO C[NH2+]C[C@@H]1CCN([C@H](C)[C@H](C)O)C1 251051281 1169427319 /nfs/dbraw/zinc/42/73/19/1169427319.db2.gz OLFWYAXGDDGEHF-UTLUCORTSA-N 1 3 186.299 0.297 20 0 ACADHO C[NH2+]C[C@@H]1CCN([C@@H](C)[C@H](C)O)C1 251051278 1169428133 /nfs/dbraw/zinc/42/81/33/1169428133.db2.gz OLFWYAXGDDGEHF-GUBZILKMSA-N 1 3 186.299 0.297 20 0 ACADHO C[NH2+]C[C@@H]1CCN([C@H](C)[C@@H](C)O)C1 251051275 1169428281 /nfs/dbraw/zinc/42/82/81/1169428281.db2.gz OLFWYAXGDDGEHF-BBBLOLIVSA-N 1 3 186.299 0.297 20 0 ACADHO CC[C@@H]1CN([C@@H]2CCOC2)CC[C@H]1[NH3+] 251734132 1169431138 /nfs/dbraw/zinc/43/11/38/1169431138.db2.gz KNNDAOUYPHJHIU-GMTAPVOTSA-N 1 3 198.310 0.835 20 0 ACADHO CC[C@@H]1CN([C@H]2CCOC2)CC[C@@H]1[NH3+] 251734135 1169431198 /nfs/dbraw/zinc/43/11/98/1169431198.db2.gz KNNDAOUYPHJHIU-VWYCJHECSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]([NH3+])[C@@H]1CCCN([C@H]2CCOC2)C1 251556154 1169431834 /nfs/dbraw/zinc/43/18/34/1169431834.db2.gz LYWSLKLWLYBPIX-AXFHLTTASA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]([NH3+])[C@H]1CCCN([C@H]2CCOC2)C1 251556161 1169431900 /nfs/dbraw/zinc/43/19/00/1169431900.db2.gz LYWSLKLWLYBPIX-DCAQKATOSA-N 1 3 198.310 0.835 20 0 ACADHO CC[C@@H]1CN([C@H]2CCOC2)CC[C@H]1[NH3+] 251734133 1169432244 /nfs/dbraw/zinc/43/22/44/1169432244.db2.gz KNNDAOUYPHJHIU-OUAUKWLOSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1CCN([C@@H]2CCOC2)C[C@H]1C[NH3+] 253192921 1169435388 /nfs/dbraw/zinc/43/53/88/1169435388.db2.gz NWWUQUFAWYITRE-GMTAPVOTSA-N 1 3 198.310 0.692 20 0 ACADHO CC[C@@](C)(O)C[N@@H+]1CCC[C@H](N)C1 253261085 1169435700 /nfs/dbraw/zinc/43/57/00/1169435700.db2.gz IBCPSVDZGQZBDY-VHSXEESVSA-N 1 3 186.299 0.571 20 0 ACADHO CC[C@@](C)(O)C[N@H+]1CCC[C@H](N)C1 253261085 1169435703 /nfs/dbraw/zinc/43/57/03/1169435703.db2.gz IBCPSVDZGQZBDY-VHSXEESVSA-N 1 3 186.299 0.571 20 0 ACADHO C[C@@H]1CCN([C@H]2CCOC2)C[C@H]1C[NH3+] 253192922 1169436664 /nfs/dbraw/zinc/43/66/64/1169436664.db2.gz NWWUQUFAWYITRE-MXWKQRLJSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1CCN([C@H]2CCOC2)C[C@@H]1C[NH3+] 253192923 1169437180 /nfs/dbraw/zinc/43/71/80/1169437180.db2.gz NWWUQUFAWYITRE-VWYCJHECSA-N 1 3 198.310 0.692 20 0 ACADHO CC[C@](C)(O)C[N@@H+]1CCC[C@H](N)C1 253261084 1169437878 /nfs/dbraw/zinc/43/78/78/1169437878.db2.gz IBCPSVDZGQZBDY-UWVGGRQHSA-N 1 3 186.299 0.571 20 0 ACADHO CC[C@](C)(O)C[N@H+]1CCC[C@H](N)C1 253261084 1169437883 /nfs/dbraw/zinc/43/78/83/1169437883.db2.gz IBCPSVDZGQZBDY-UWVGGRQHSA-N 1 3 186.299 0.571 20 0 ACADHO CO[C@@H]1CCN(C[C@@H]2C[NH2+]C[C@H]2C)C1 300038746 1169460438 /nfs/dbraw/zinc/46/04/38/1169460438.db2.gz FVVVKONQEIFHMF-OUAUKWLOSA-N 1 3 198.310 0.563 20 0 ACADHO C[C@@H]1C[C@@H](N[C@H]2CCC[NH2+]C2)CCO1 300372631 1169461342 /nfs/dbraw/zinc/46/13/42/1169461342.db2.gz GDTXSVOLKDSLQN-VWYCJHECSA-N 1 3 198.310 0.896 20 0 ACADHO CO[C@@H]1CC[C@H](N[C@H]2CCC[NH2+]C2)C1 300365295 1169461648 /nfs/dbraw/zinc/46/16/48/1169461648.db2.gz QVXVORIPJFYRDQ-GARJFASQSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H]1C[C@H](N[C@H]2CCC[NH2+]C2)CCO1 300372629 1169462222 /nfs/dbraw/zinc/46/22/22/1169462222.db2.gz GDTXSVOLKDSLQN-MXWKQRLJSA-N 1 3 198.310 0.896 20 0 ACADHO CO[C@@H]1CC[C@@H](N[C@H]2CCC[NH2+]C2)C1 300365296 1169462338 /nfs/dbraw/zinc/46/23/38/1169462338.db2.gz QVXVORIPJFYRDQ-OUAUKWLOSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H](N)[C@@H](C)[NH2+][C@H]1CCCN(C)C1 306259150 1169468944 /nfs/dbraw/zinc/46/89/44/1169468944.db2.gz ZTUBWKPRIRHSAN-AEJSXWLSSA-N 1 3 185.315 0.406 20 0 ACADHO C[C@H](N)[C@@H](C)[NH2+][C@@H]1CCCN(C)C1 306259152 1169469084 /nfs/dbraw/zinc/46/90/84/1169469084.db2.gz ZTUBWKPRIRHSAN-IVZWLZJFSA-N 1 3 185.315 0.406 20 0 ACADHO C[C@H](N)[C@H](C)[NH2+][C@H]1CCCN(C)C1 306259151 1169469430 /nfs/dbraw/zinc/46/94/30/1169469430.db2.gz ZTUBWKPRIRHSAN-GUBZILKMSA-N 1 3 185.315 0.406 20 0 ACADHO C[C@H](N)[C@H](C)[NH2+][C@@H]1CCCN(C)C1 306259153 1169469527 /nfs/dbraw/zinc/46/95/27/1169469527.db2.gz ZTUBWKPRIRHSAN-LPEHRKFASA-N 1 3 185.315 0.406 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@@H]1NC[C@@H]1CCOC1 307060945 1169498981 /nfs/dbraw/zinc/49/89/81/1169498981.db2.gz KDNLLHLCFKOLKI-DCAQKATOSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@@H]1NC[C@H]1CCOC1 307060944 1169499291 /nfs/dbraw/zinc/49/92/91/1169499291.db2.gz KDNLLHLCFKOLKI-AXFHLTTASA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@H]1NC[C@@H]1CCOC1 307060946 1169499649 /nfs/dbraw/zinc/49/96/49/1169499649.db2.gz KDNLLHLCFKOLKI-GARJFASQSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@H]1NC[C@H]1CCOC1 307060947 1169499692 /nfs/dbraw/zinc/49/96/92/1169499692.db2.gz KDNLLHLCFKOLKI-HBNTYKKESA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H](CN)C[NH2+]C[C@H]1CCCOC1 308271099 1169548371 /nfs/dbraw/zinc/54/83/71/1169548371.db2.gz SDZQHYPUTCGTGG-NXEZZACHSA-N 1 3 186.299 0.597 20 0 ACADHO C[C@@H](CN)C[NH2+]C[C@@H]1CCCOC1 308271104 1169548410 /nfs/dbraw/zinc/54/84/10/1169548410.db2.gz SDZQHYPUTCGTGG-UWVGGRQHSA-N 1 3 186.299 0.597 20 0 ACADHO C[C@H](CN)C[NH2+]C[C@@H]1CCCOC1 308271115 1169548442 /nfs/dbraw/zinc/54/84/42/1169548442.db2.gz SDZQHYPUTCGTGG-ZJUUUORDSA-N 1 3 186.299 0.597 20 0 ACADHO C[C@@H](CN)C[NH2+]C[C@H]1CCCOC1 308271110 1169548556 /nfs/dbraw/zinc/54/85/56/1169548556.db2.gz SDZQHYPUTCGTGG-VHSXEESVSA-N 1 3 186.299 0.597 20 0 ACADHO C[NH2+]CCCN1CC[C@@H](CO)[C@H]1C 385789277 1169609968 /nfs/dbraw/zinc/60/99/68/1169609968.db2.gz NEZINOSGEKVWND-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]CCCN1CC[C@H](CO)[C@H]1C 385789271 1169610040 /nfs/dbraw/zinc/61/00/40/1169610040.db2.gz NEZINOSGEKVWND-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]CCCN1CC[C@H](CO)[C@@H]1C 385789274 1169610206 /nfs/dbraw/zinc/61/02/06/1169610206.db2.gz NEZINOSGEKVWND-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]CCCN1CC[C@@H](CO)[C@@H]1C 385789272 1169611430 /nfs/dbraw/zinc/61/14/30/1169611430.db2.gz NEZINOSGEKVWND-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO C[C@@H]1C[C@H](NC[C@@H]2CCC[NH2+]C2)CO1 402091252 1169680168 /nfs/dbraw/zinc/68/01/68/1169680168.db2.gz IRILODYPNAAAKF-MXWKQRLJSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1C[C@@H](NC[C@@H]2CCC[NH2+]C2)CO1 402091251 1169680394 /nfs/dbraw/zinc/68/03/94/1169680394.db2.gz IRILODYPNAAAKF-GMTAPVOTSA-N 1 3 198.310 0.753 20 0 ACADHO CC(C)(C[NH3+])N[C@@H]1CCCOC1 1254362438 1169865104 /nfs/dbraw/zinc/86/51/04/1169865104.db2.gz LTXUNRLQFSOISE-MRVPVSSYSA-N 1 3 172.272 0.492 20 0 ACADHO CC(C)(C[NH3+])N[C@H]1CCCOC1 1254362439 1169869058 /nfs/dbraw/zinc/86/90/58/1169869058.db2.gz LTXUNRLQFSOISE-QMMMGPOBSA-N 1 3 172.272 0.492 20 0 ACADHO CC(C)(C[NH3+])N[C@H]1CCSC1 1255268268 1169915699 /nfs/dbraw/zinc/91/56/99/1169915699.db2.gz BUQGZUKAEWZVIC-ZETCQYMHSA-N 1 3 174.313 0.819 20 0 ACADHO CC(C)(C[NH3+])N[C@@H]1CCSC1 1255268267 1169915993 /nfs/dbraw/zinc/91/59/93/1169915993.db2.gz BUQGZUKAEWZVIC-SSDOTTSWSA-N 1 3 174.313 0.819 20 0 ACADHO C[C@H](CN[C@@H]1CCC[C@@H]([NH3+])C1)N(C)C 222973619 566280653 /nfs/dbraw/zinc/28/06/53/566280653.db2.gz KLVVVYWJWUWQSH-GMTAPVOTSA-N 1 3 199.342 0.796 20 0 ACADHO C[C@H](CN[C@H]1CCC[C@@H]([NH3+])C1)N(C)C 222973744 566280690 /nfs/dbraw/zinc/28/06/90/566280690.db2.gz KLVVVYWJWUWQSH-MXWKQRLJSA-N 1 3 199.342 0.796 20 0 ACADHO NC[C@@H]1CCC[C@@H]1[NH2+]C[C@H]1CCCO1 250675232 566285343 /nfs/dbraw/zinc/28/53/43/566285343.db2.gz WNEZNJDWPCHEIS-AXFHLTTASA-N 1 3 198.310 0.882 20 0 ACADHO NC[C@@H]1CCC[C@H]1[NH2+]C[C@H]1CCCO1 250675234 566285540 /nfs/dbraw/zinc/28/55/40/566285540.db2.gz WNEZNJDWPCHEIS-HBNTYKKESA-N 1 3 198.310 0.882 20 0 ACADHO C[NH2+]C[C@H](C)CN[C@H]1CCO[C@H]1C 1325718144 1170232170 /nfs/dbraw/zinc/23/21/70/1170232170.db2.gz QKZREKJLNHSRAD-GUBZILKMSA-N 1 3 186.299 0.609 20 0 ACADHO C[NH2+]C[C@H](C)CN[C@@H]1CCO[C@H]1C 1325718146 1170232848 /nfs/dbraw/zinc/23/28/48/1170232848.db2.gz QKZREKJLNHSRAD-LPEHRKFASA-N 1 3 186.299 0.609 20 0 ACADHO C[NH2+]C[C@H](C)CN[C@@H]1CCO[C@@H]1C 1325718145 1170232988 /nfs/dbraw/zinc/23/29/88/1170232988.db2.gz QKZREKJLNHSRAD-IVZWLZJFSA-N 1 3 186.299 0.609 20 0 ACADHO C[NH2+]C[C@H](C)CN[C@H]1CCO[C@@H]1C 1325718143 1170233531 /nfs/dbraw/zinc/23/35/31/1170233531.db2.gz QKZREKJLNHSRAD-AEJSXWLSSA-N 1 3 186.299 0.609 20 0 ACADHO C[C@@H](N)c1cn(C2CC[NH2+]CC2)nn1 1327264590 1170246973 /nfs/dbraw/zinc/24/69/73/1170246973.db2.gz OWLRROPIPFBGGN-SSDOTTSWSA-N 1 3 195.270 0.222 20 0 ACADHO C[C@H](N)c1cn(C2CC[NH2+]CC2)nn1 1327264592 1170248756 /nfs/dbraw/zinc/24/87/56/1170248756.db2.gz OWLRROPIPFBGGN-ZETCQYMHSA-N 1 3 195.270 0.222 20 0 ACADHO C[NH2+]C[C@@H](C)CNCC1=CCCOC1 1330199528 1170276989 /nfs/dbraw/zinc/27/69/89/1170276989.db2.gz URWSSXZCTRHQRE-SNVBAGLBSA-N 1 3 198.310 0.778 20 0 ACADHO C[NH2+]C[C@H](C)CNCC1=CCCOC1 1330199527 1170277732 /nfs/dbraw/zinc/27/77/32/1170277732.db2.gz URWSSXZCTRHQRE-JTQLQIEISA-N 1 3 198.310 0.778 20 0 ACADHO C[NH2+][C@H](C)CCN[C@H](C)[C@@H](C)OC 1331831782 1170294695 /nfs/dbraw/zinc/29/46/95/1170294695.db2.gz ADXCULPFBJJQBW-OPRDCNLKSA-N 1 3 188.315 0.997 20 0 ACADHO C[NH2+][C@H](C)CCN[C@@H](C)[C@@H](C)OC 1331831780 1170294810 /nfs/dbraw/zinc/29/48/10/1170294810.db2.gz ADXCULPFBJJQBW-KXUCPTDWSA-N 1 3 188.315 0.997 20 0 ACADHO C[NH2+][C@H](C)CCN[C@@H](C)[C@H](C)OC 1331831784 1170295983 /nfs/dbraw/zinc/29/59/83/1170295983.db2.gz ADXCULPFBJJQBW-UTLUCORTSA-N 1 3 188.315 0.997 20 0 ACADHO C[NH2+][C@H](C)CCN[C@H](C)[C@H](C)OC 1331831778 1170296324 /nfs/dbraw/zinc/29/63/24/1170296324.db2.gz ADXCULPFBJJQBW-BBBLOLIVSA-N 1 3 188.315 0.997 20 0 ACADHO C1CC1[C@H]1CC[C@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1348855641 1170505595 /nfs/dbraw/zinc/50/55/95/1170505595.db2.gz HSBWHZJSSOSSJH-ZIQFBCGOSA-N 1 3 192.306 0.982 20 0 ACADHO C[NH2+][C@H](C)CCN[C@@H]1CCO[C@H]1C 1348839551 1170505926 /nfs/dbraw/zinc/50/59/26/1170505926.db2.gz BHEFNOPZZDVIEV-KXUCPTDWSA-N 1 3 186.299 0.751 20 0 ACADHO C1CC1[C@@H]1CC[C@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1348855640 1170506017 /nfs/dbraw/zinc/50/60/17/1170506017.db2.gz HSBWHZJSSOSSJH-PREPNJAASA-N 1 3 192.306 0.982 20 0 ACADHO C[NH2+][C@H](C)CCN[C@@H]1CCO[C@@H]1C 1348839552 1170506289 /nfs/dbraw/zinc/50/62/89/1170506289.db2.gz BHEFNOPZZDVIEV-OPRDCNLKSA-N 1 3 186.299 0.751 20 0 ACADHO C1CC1[C@H]1CC[C@@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1348855605 1170506347 /nfs/dbraw/zinc/50/63/47/1170506347.db2.gz HSBWHZJSSOSSJH-GCHJQGSQSA-N 1 3 192.306 0.982 20 0 ACADHO C[NH2+][C@H](C)CCN[C@H]1CCO[C@H]1C 1348839553 1170507070 /nfs/dbraw/zinc/50/70/70/1170507070.db2.gz BHEFNOPZZDVIEV-UTLUCORTSA-N 1 3 186.299 0.751 20 0 ACADHO C[NH2+][C@H](C)CCN[C@H]1CCO[C@@H]1C 1348839550 1170507130 /nfs/dbraw/zinc/50/71/30/1170507130.db2.gz BHEFNOPZZDVIEV-BBBLOLIVSA-N 1 3 186.299 0.751 20 0 ACADHO C1CC1[C@@H]1CC[C@@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 1348855639 1170507378 /nfs/dbraw/zinc/50/73/78/1170507378.db2.gz HSBWHZJSSOSSJH-HHHUOAJASA-N 1 3 192.306 0.982 20 0 ACADHO C[C@H](NCCCC[NH3+])c1ncc[nH]1 1354234812 1170547870 /nfs/dbraw/zinc/54/78/70/1170547870.db2.gz JCPBUHCIMSHQAT-QMMMGPOBSA-N 1 3 182.271 0.799 20 0 ACADHO C[C@@H](NCCCC[NH3+])c1ncc[nH]1 1354234751 1170548769 /nfs/dbraw/zinc/54/87/69/1170548769.db2.gz JCPBUHCIMSHQAT-MRVPVSSYSA-N 1 3 182.271 0.799 20 0 ACADHO CC1(C)CCN(CCNC2C[NH2+]C2)C1 1573609047 1170676425 /nfs/dbraw/zinc/67/64/25/1170676425.db2.gz LMWNPXKCBAAPBA-UHFFFAOYSA-N 1 3 197.326 0.280 20 0 ACADHO [NH3+]CCN[C@H]1[C@@H]2CCO[C@@H]2C12CCC2 1574279634 1170682423 /nfs/dbraw/zinc/68/24/23/1170682423.db2.gz DRAYPVHHIYSVGN-GUBZILKMSA-N 1 3 196.294 0.492 20 0 ACADHO C1CC(N[C@@H]2C[C@@H]3CC[C@H]2O3)CC[NH2+]1 1574795479 1170682883 /nfs/dbraw/zinc/68/28/83/1170682883.db2.gz NERWHVIVAVHLRW-HBNTYKKESA-N 1 3 196.294 0.648 20 0 ACADHO C1CC([NH2+][C@@H]2C[C@@H]3CC[C@H]2O3)CCN1 1574795479 1170682889 /nfs/dbraw/zinc/68/28/89/1170682889.db2.gz NERWHVIVAVHLRW-HBNTYKKESA-N 1 3 196.294 0.648 20 0 ACADHO C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)[C@H]1C[C@@H]2C[C@@H]2C1 1574775183 1170683144 /nfs/dbraw/zinc/68/31/44/1170683144.db2.gz XFBAIWZTFHWKQI-FIYRRUHQSA-N 1 3 192.306 0.840 20 0 ACADHO C1CC([C@@H]2C[C@H]2NCC2C[NH2+]C2)C1 1574794558 1170683308 /nfs/dbraw/zinc/68/33/08/1170683308.db2.gz DVHLLFCTZFPMSO-WDEREUQCSA-N 1 3 180.295 0.984 20 0 ACADHO C1C[C@H]2C[C@H](N[C@H]3[C@@H]4C[NH2+]C[C@@H]43)[C@H]2C1 1574817095 1170684436 /nfs/dbraw/zinc/68/44/36/1170684436.db2.gz QWEAWDOFVGNMSI-IQMQYZSSSA-N 1 3 192.306 0.982 20 0 ACADHO C1C[C@H]2C[C@@H](N[C@H]3[C@@H]4C[NH2+]C[C@@H]43)[C@H]2C1 1574817096 1170685681 /nfs/dbraw/zinc/68/56/81/1170685681.db2.gz QWEAWDOFVGNMSI-PYZHKEBXSA-N 1 3 192.306 0.982 20 0 ACADHO CC(C)(C[NH3+])CN1CC[C@@]2(O)C[C@H]2C1 1575315581 1170687046 /nfs/dbraw/zinc/68/70/46/1170687046.db2.gz SDIWHOMRYCZKGX-GXSJLCMTSA-N 1 3 198.310 0.428 20 0 ACADHO CC(C)(CN)C[NH2+][C@@H]1CCC[C@H]1O 1575315165 1170689424 /nfs/dbraw/zinc/68/94/24/1170689424.db2.gz KLXMODUVLVWBKH-RKDXNWHRSA-N 1 3 186.299 0.474 20 0 ACADHO C[C@@H](C[C@@H]1CCOC1)[NH2+][C@H]1C[C@@H](N)C1 1575941472 1170689935 /nfs/dbraw/zinc/68/99/35/1170689935.db2.gz PNMCCQHUYCTVKF-XWLWVQCSSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H](CCN)[NH2+][C@H]1C[C@@H]2COC[C@@H]21 1575962094 1170689949 /nfs/dbraw/zinc/68/99/49/1170689949.db2.gz LGEABBDORZBPRN-JXUBOQSCSA-N 1 3 184.283 0.348 20 0 ACADHO C[C@@H](CC[NH3+])N[C@H](C)Cc1ccno1 1575962533 1170690074 /nfs/dbraw/zinc/69/00/74/1170690074.db2.gz STQCFUDEDJIEFZ-DTWKUNHWSA-N 1 3 197.282 0.933 20 0 ACADHO C[C@H](CCO)N[C@@H]1CCCC[C@H]1[NH3+] 1575968004 1170690358 /nfs/dbraw/zinc/69/03/58/1170690358.db2.gz RYOUKKKHQOFKSV-OPRDCNLKSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@H](C[C@@H]1CCC[NH2+]1)N[C@@H]1CC[C@H]1O 1575941968 1170690663 /nfs/dbraw/zinc/69/06/63/1170690663.db2.gz YRCNCIVYIKWUBH-LMLFDSFASA-N 1 3 198.310 0.630 20 0 ACADHO C[C@@H](CCO)N[C@@H]1CCCC[C@H]1[NH3+] 1575968003 1170690728 /nfs/dbraw/zinc/69/07/28/1170690728.db2.gz RYOUKKKHQOFKSV-IVZWLZJFSA-N 1 3 186.299 0.617 20 0 ACADHO CC(C)[C@H](CO)NC[C@]12C[NH2+]C[C@H]1C2 1575831440 1170690746 /nfs/dbraw/zinc/69/07/46/1170690746.db2.gz RVFUBUUUAPIXMI-VWYCJHECSA-N 1 3 198.310 0.202 20 0 ACADHO C[C@@H](C[C@@H]1CCOC1)[NH2+][C@H]1C[C@H](N)C1 1575941463 1170690803 /nfs/dbraw/zinc/69/08/03/1170690803.db2.gz PNMCCQHUYCTVKF-NAKRPEOUSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H](CC[NH3+])N[C@@H](C)Cc1ccno1 1575962534 1170690865 /nfs/dbraw/zinc/69/08/65/1170690865.db2.gz STQCFUDEDJIEFZ-IUCAKERBSA-N 1 3 197.282 0.933 20 0 ACADHO C[C@@H](C[C@H]1CCC[NH2+]1)N[C@@H]1CC[C@H]1O 1575941969 1170690892 /nfs/dbraw/zinc/69/08/92/1170690892.db2.gz YRCNCIVYIKWUBH-LNFKQOIKSA-N 1 3 198.310 0.630 20 0 ACADHO CC(C)[C@H](CO)NC[C@@]12C[NH2+]C[C@@H]1C2 1575831438 1170690939 /nfs/dbraw/zinc/69/09/39/1170690939.db2.gz RVFUBUUUAPIXMI-GARJFASQSA-N 1 3 198.310 0.202 20 0 ACADHO C[C@@H](C[C@@H]1CCC[NH2+]1)N[C@@H]1CC[C@H]1O 1575941970 1170691079 /nfs/dbraw/zinc/69/10/79/1170691079.db2.gz YRCNCIVYIKWUBH-UKKRHICBSA-N 1 3 198.310 0.630 20 0 ACADHO C[C@H](C[C@H]1CCOC1)[NH2+][C@H]1C[C@H](N)C1 1575941460 1170691179 /nfs/dbraw/zinc/69/11/79/1170691179.db2.gz PNMCCQHUYCTVKF-GWOFURMSSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H](C[C@H]1CCOC1)[NH2+][C@H]1C[C@H](N)C1 1575941471 1170691306 /nfs/dbraw/zinc/69/13/06/1170691306.db2.gz PNMCCQHUYCTVKF-VLEAKVRGSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@H](C[C@H]1CCC[NH2+]1)N[C@@H]1CC[C@H]1O 1575941967 1170691419 /nfs/dbraw/zinc/69/14/19/1170691419.db2.gz YRCNCIVYIKWUBH-GWOFURMSSA-N 1 3 198.310 0.630 20 0 ACADHO C[C@H](CC[NH3+])N[C@H](C)Cc1ccno1 1575962535 1170691673 /nfs/dbraw/zinc/69/16/73/1170691673.db2.gz STQCFUDEDJIEFZ-RKDXNWHRSA-N 1 3 197.282 0.933 20 0 ACADHO C[C@H](C[C@@H]1CCOC1)[NH2+][C@H]1C[C@@H](N)C1 1575941473 1170691729 /nfs/dbraw/zinc/69/17/29/1170691729.db2.gz PNMCCQHUYCTVKF-YTWAJWBKSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H](Cc1ccno1)N[C@H](C)CC[NH3+] 1575962532 1170691967 /nfs/dbraw/zinc/69/19/67/1170691967.db2.gz STQCFUDEDJIEFZ-BDAKNGLRSA-N 1 3 197.282 0.933 20 0 ACADHO C[C@H](C[C@@H]1CCOC1)[NH2+][C@H]1C[C@H](N)C1 1575941461 1170692000 /nfs/dbraw/zinc/69/20/00/1170692000.db2.gz PNMCCQHUYCTVKF-LMLFDSFASA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H](CCN)[NH2+][C@@H]1C[C@@H]2COC[C@@H]21 1575962095 1170692086 /nfs/dbraw/zinc/69/20/86/1170692086.db2.gz LGEABBDORZBPRN-QCLAVDOMSA-N 1 3 184.283 0.348 20 0 ACADHO C[C@@H](C[C@H]1CCOC1)[NH2+][C@H]1C[C@@H](N)C1 1575941474 1170692098 /nfs/dbraw/zinc/69/20/98/1170692098.db2.gz PNMCCQHUYCTVKF-ZRUFSTJUSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@H](CCN)[NH2+][C@H]1C[C@@H]2COC[C@@H]21 1575962093 1170692157 /nfs/dbraw/zinc/69/21/57/1170692157.db2.gz LGEABBDORZBPRN-IMSYWVGJSA-N 1 3 184.283 0.348 20 0 ACADHO C[C@H](CCN)[NH2+][C@@H]1C[C@@H]2COC[C@@H]21 1575962092 1170692331 /nfs/dbraw/zinc/69/23/31/1170692331.db2.gz LGEABBDORZBPRN-DOLQZWNJSA-N 1 3 184.283 0.348 20 0 ACADHO C[C@H](C[C@H]1CCOC1)[NH2+][C@H]1C[C@@H](N)C1 1575941458 1170692492 /nfs/dbraw/zinc/69/24/92/1170692492.db2.gz PNMCCQHUYCTVKF-DBIOUOCHSA-N 1 3 198.310 0.881 20 0 ACADHO CC(C)OC[C@H](C)N[C@H]1C[C@H]([NH3+])C1 1576038822 1170693183 /nfs/dbraw/zinc/69/31/83/1170693183.db2.gz AAGDHMSGWPZMLZ-GUBZILKMSA-N 1 3 186.299 0.879 20 0 ACADHO C[C@H](Cn1cccn1)NC(C)(C)C[NH3+] 1576070900 1170693540 /nfs/dbraw/zinc/69/35/40/1170693540.db2.gz KWCJNWYMGOMXMP-SECBINFHSA-N 1 3 196.298 0.599 20 0 ACADHO C[C@@H](Cn1cccn1)NC(C)(C)C[NH3+] 1576070901 1170693656 /nfs/dbraw/zinc/69/36/56/1170693656.db2.gz KWCJNWYMGOMXMP-VIFPVBQESA-N 1 3 196.298 0.599 20 0 ACADHO CC(C)OC[C@H](C)N[C@H]1C[C@@H]([NH3+])C1 1576038826 1170693784 /nfs/dbraw/zinc/69/37/84/1170693784.db2.gz AAGDHMSGWPZMLZ-LPEHRKFASA-N 1 3 186.299 0.879 20 0 ACADHO C[C@@H](Cn1cccn1)N[C@H]1C[C@@H]([NH3+])C1 1576070179 1170694039 /nfs/dbraw/zinc/69/40/39/1170694039.db2.gz INGVLDCBCWBDKB-LPEHRKFASA-N 1 3 194.282 0.351 20 0 ACADHO C[C@@H](Cn1cccn1)N[C@H]1C[C@H]([NH3+])C1 1576070178 1170694423 /nfs/dbraw/zinc/69/44/23/1170694423.db2.gz INGVLDCBCWBDKB-GUBZILKMSA-N 1 3 194.282 0.351 20 0 ACADHO C[C@H](N)C[N@@H+]1C[C@@H](C)C[C@@H](O)C1 1576156759 1170694545 /nfs/dbraw/zinc/69/45/45/1170694545.db2.gz JWABQCXZUQQGAI-XHNCKOQMSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](N)C[N@H+]1C[C@@H](C)C[C@@H](O)C1 1576156759 1170694548 /nfs/dbraw/zinc/69/45/48/1170694548.db2.gz JWABQCXZUQQGAI-XHNCKOQMSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H]1C[C@@H](O)C[N@H+](C[C@@H](C)N)C1 1576156757 1170694568 /nfs/dbraw/zinc/69/45/68/1170694568.db2.gz JWABQCXZUQQGAI-DJLDLDEBSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H]1C[C@@H](O)C[N@@H+](C[C@@H](C)N)C1 1576156757 1170694571 /nfs/dbraw/zinc/69/45/71/1170694571.db2.gz JWABQCXZUQQGAI-DJLDLDEBSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](Cn1cccn1)N[C@H]1C[C@H]([NH3+])C1 1576070181 1170694781 /nfs/dbraw/zinc/69/47/81/1170694781.db2.gz INGVLDCBCWBDKB-OPRDCNLKSA-N 1 3 194.282 0.351 20 0 ACADHO CC(C)OC[C@@H](C)N[C@H]1C[C@@H]([NH3+])C1 1576038780 1170694820 /nfs/dbraw/zinc/69/48/20/1170694820.db2.gz AAGDHMSGWPZMLZ-BBBLOLIVSA-N 1 3 186.299 0.879 20 0 ACADHO CC(C)OC[C@@H](C)N[C@H]1C[C@H]([NH3+])C1 1576038880 1170694938 /nfs/dbraw/zinc/69/49/38/1170694938.db2.gz AAGDHMSGWPZMLZ-OPRDCNLKSA-N 1 3 186.299 0.879 20 0 ACADHO C[C@H](Cn1cccn1)N[C@H]1C[C@@H]([NH3+])C1 1576070175 1170695282 /nfs/dbraw/zinc/69/52/82/1170695282.db2.gz INGVLDCBCWBDKB-BBBLOLIVSA-N 1 3 194.282 0.351 20 0 ACADHO C[C@H](NC(C)(C)C[NH3+])[C@@H]1CCCO1 1576233476 1170697116 /nfs/dbraw/zinc/69/71/16/1170697116.db2.gz HFEOHKHXUBJKQZ-IUCAKERBSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H]([NH3+])CNC[C@]1(C)CCCCO1 1576158422 1170698401 /nfs/dbraw/zinc/69/84/01/1170698401.db2.gz HMMWUMCMLKWXCN-UWVGGRQHSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@@H](NC(C)(C)C[NH3+])[C@H]1CCCO1 1576233477 1170695789 /nfs/dbraw/zinc/69/57/89/1170695789.db2.gz HFEOHKHXUBJKQZ-RKDXNWHRSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@H](N)C1)[C@@H]1CCCOC1 1576251666 1170695800 /nfs/dbraw/zinc/69/58/00/1170695800.db2.gz NOIFLICNDIGSMQ-VLEAKVRGSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@H](N)C1)[C@@H]1CCCOC1 1576251663 1170695834 /nfs/dbraw/zinc/69/58/34/1170695834.db2.gz NOIFLICNDIGSMQ-GWOFURMSSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H](N[C@H]1C[C@H]([NH3+])C1)[C@H]1CCCO1 1576250276 1170695872 /nfs/dbraw/zinc/69/58/72/1170695872.db2.gz DMSPPZABTCMLIR-ZYUZMQFOSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@H]([NH3+])CNC[C@@]1(C)CCCCO1 1576158423 1170696105 /nfs/dbraw/zinc/69/61/05/1170696105.db2.gz HMMWUMCMLKWXCN-VHSXEESVSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@@H](N)C1)[C@H]1CCOC1 1576250867 1170696126 /nfs/dbraw/zinc/69/61/26/1170696126.db2.gz HXTNFBYLZCYGHO-AATLWQCWSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@@H](NC(C)(C)C[NH3+])[C@@H]1CCCO1 1576233474 1170696262 /nfs/dbraw/zinc/69/62/62/1170696262.db2.gz HFEOHKHXUBJKQZ-BDAKNGLRSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H](N[C@H]1C[C@@H]([NH3+])C1)[C@H]1CCCO1 1576250270 1170696359 /nfs/dbraw/zinc/69/63/59/1170696359.db2.gz DMSPPZABTCMLIR-AXTSPUMRSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@H](NC[C@@]1(O)CC[NH2+]C1)C1(C)CC1 1576245474 1170696384 /nfs/dbraw/zinc/69/63/84/1170696384.db2.gz QPIGBBJSCGBLFK-MWLCHTKSSA-N 1 3 198.310 0.489 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@H](N)C1)C1CCOCC1 1576251069 1170696548 /nfs/dbraw/zinc/69/65/48/1170696548.db2.gz JRGYQIFGTRPYJO-LSJOCFKGSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]([NH3+])CNC[C@]1(C)CCCCO1 1576158424 1170696583 /nfs/dbraw/zinc/69/65/83/1170696583.db2.gz HMMWUMCMLKWXCN-ZJUUUORDSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@@H](N)C1)C1CCOCC1 1576251068 1170696655 /nfs/dbraw/zinc/69/66/55/1170696655.db2.gz JRGYQIFGTRPYJO-INTQDDNPSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@H]([NH2+][C@@H]1CC[C@H]1O)[C@H]1CCCCN1 1576251270 1170696769 /nfs/dbraw/zinc/69/67/69/1170696769.db2.gz KHTPTHSERIHJMP-LNFKQOIKSA-N 1 3 198.310 0.630 20 0 ACADHO C[C@H](N[C@H]1C[C@@H]([NH3+])C1)[C@@H]1CCCO1 1576250274 1170696921 /nfs/dbraw/zinc/69/69/21/1170696921.db2.gz DMSPPZABTCMLIR-QEYWKRMJSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@H](NC[C@]1(O)CC[NH2+]C1)C1(C)CC1 1576245472 1170696973 /nfs/dbraw/zinc/69/69/73/1170696973.db2.gz QPIGBBJSCGBLFK-KOLCDFICSA-N 1 3 198.310 0.489 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@@H](N)C1)[C@H]1CCCOC1 1576251668 1170697017 /nfs/dbraw/zinc/69/70/17/1170697017.db2.gz NOIFLICNDIGSMQ-YTWAJWBKSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@@H](N)C1)C1CCOCC1 1576251066 1170697038 /nfs/dbraw/zinc/69/70/38/1170697038.db2.gz JRGYQIFGTRPYJO-IEBDPFPHSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@@H](N)C1)[C@@H]1CCCOC1 1576251662 1170697077 /nfs/dbraw/zinc/69/70/77/1170697077.db2.gz NOIFLICNDIGSMQ-DBIOUOCHSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@H](N[C@@H]1C[C@@H]2CC[C@H]1O2)C1C[NH2+]C1 1576252779 1170697164 /nfs/dbraw/zinc/69/71/64/1170697164.db2.gz TUOBYBRBZGSZMK-CPOMMVLXSA-N 1 3 196.294 0.504 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@@H](N)C1)[C@H]1CCOC1 1576250875 1170697240 /nfs/dbraw/zinc/69/72/40/1170697240.db2.gz HXTNFBYLZCYGHO-RGOKHQFPSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@@H]([NH3+])CN[C@]12CCC[C@H]1OCC2 1576159484 1170697251 /nfs/dbraw/zinc/69/72/51/1170697251.db2.gz QCILERCRQPUPLX-BBBLOLIVSA-N 1 3 184.283 0.635 20 0 ACADHO C[C@@H]([NH3+])CNC[C@@]1(C)CCCCO1 1576158421 1170697370 /nfs/dbraw/zinc/69/73/70/1170697370.db2.gz HMMWUMCMLKWXCN-NXEZZACHSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@@H](N)C1)[C@H]1CCCOC1 1576251667 1170697420 /nfs/dbraw/zinc/69/74/20/1170697420.db2.gz NOIFLICNDIGSMQ-XWLWVQCSSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H](N[C@H]1C[C@@H]([NH3+])C1)[C@H]1CCCO1 1576250271 1170697499 /nfs/dbraw/zinc/69/74/99/1170697499.db2.gz DMSPPZABTCMLIR-DOLQZWNJSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@H](NC[C@@]1(O)CC[NH2+]C1)C1(C)CC1 1576245470 1170697554 /nfs/dbraw/zinc/69/75/54/1170697554.db2.gz QPIGBBJSCGBLFK-GXSJLCMTSA-N 1 3 198.310 0.489 20 0 ACADHO C[C@H]([NH3+])CN[C@]12CCC[C@H]1OCC2 1576159481 1170697598 /nfs/dbraw/zinc/69/75/98/1170697598.db2.gz QCILERCRQPUPLX-AEJSXWLSSA-N 1 3 184.283 0.635 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@@H](N)C1)[C@@H]1CCOC1 1576250870 1170697627 /nfs/dbraw/zinc/69/76/27/1170697627.db2.gz HXTNFBYLZCYGHO-KYXWUPHJSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H](NC[C@]1(O)CC[NH2+]C1)C1(C)CC1 1576245477 1170697634 /nfs/dbraw/zinc/69/76/34/1170697634.db2.gz QPIGBBJSCGBLFK-ONGXEEELSA-N 1 3 198.310 0.489 20 0 ACADHO C[C@H](N[C@H]1C[C@H]([NH3+])C1)[C@@H]1CCCO1 1576250275 1170697686 /nfs/dbraw/zinc/69/76/86/1170697686.db2.gz DMSPPZABTCMLIR-XKNYDFJKSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@](O)(CN)C[N@@H+]1C[C@H]2CCCC[C@H]21 1576261628 1170697702 /nfs/dbraw/zinc/69/77/02/1170697702.db2.gz ZEDVRMOMXNOWTK-GMTAPVOTSA-N 1 3 198.310 0.571 20 0 ACADHO C[C@@](O)(CN)C[N@H+]1C[C@H]2CCCC[C@H]21 1576261628 1170697707 /nfs/dbraw/zinc/69/77/07/1170697707.db2.gz ZEDVRMOMXNOWTK-GMTAPVOTSA-N 1 3 198.310 0.571 20 0 ACADHO C[C@@H](N[C@H]1C[C@H]([NH3+])C1)[C@@H]1CCCO1 1576250273 1170697730 /nfs/dbraw/zinc/69/77/30/1170697730.db2.gz DMSPPZABTCMLIR-KYXWUPHJSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@H](N[C@@H]1C[C@@H]2CC[C@H]1O2)C1C[NH2+]C1 1576252778 1170697819 /nfs/dbraw/zinc/69/78/19/1170697819.db2.gz TUOBYBRBZGSZMK-APHKKCJPSA-N 1 3 196.294 0.504 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@H](N)C1)[C@H]1CCCOC1 1576251664 1170697919 /nfs/dbraw/zinc/69/79/19/1170697919.db2.gz NOIFLICNDIGSMQ-LMLFDSFASA-N 1 3 198.310 0.881 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@@H](N)C1)[C@@H]1CCCOC1 1576251669 1170697943 /nfs/dbraw/zinc/69/79/43/1170697943.db2.gz NOIFLICNDIGSMQ-ZRUFSTJUSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@H](N)C1)[C@H]1CCCOC1 1576251665 1170698178 /nfs/dbraw/zinc/69/81/78/1170698178.db2.gz NOIFLICNDIGSMQ-NAKRPEOUSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@H](N[C@H]1C[C@H]([NH3+])C1)[C@H]1CCCO1 1576250269 1170698244 /nfs/dbraw/zinc/69/82/44/1170698244.db2.gz DMSPPZABTCMLIR-AATLWQCWSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@H](N)C1)C1CCOCC1 1576251065 1170698317 /nfs/dbraw/zinc/69/83/17/1170698317.db2.gz JRGYQIFGTRPYJO-FBIMIBRVSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CC[C@H]1O)[C@H]1CCCCN1 1576251269 1170698338 /nfs/dbraw/zinc/69/83/38/1170698338.db2.gz KHTPTHSERIHJMP-GWOFURMSSA-N 1 3 198.310 0.630 20 0 ACADHO C[C@@H](N[C@H]1C[C@@H]([NH3+])C1)[C@@H]1CCCO1 1576250272 1170698345 /nfs/dbraw/zinc/69/83/45/1170698345.db2.gz DMSPPZABTCMLIR-IMSYWVGJSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@H](NC(C)(C)C[NH3+])[C@H]1CCCO1 1576233475 1170698366 /nfs/dbraw/zinc/69/83/66/1170698366.db2.gz HFEOHKHXUBJKQZ-DTWKUNHWSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@@H](N)C1)[C@@H]1CCOC1 1576250872 1170698377 /nfs/dbraw/zinc/69/83/77/1170698377.db2.gz HXTNFBYLZCYGHO-QCLAVDOMSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H](O)C(C)(C)CNCC(C)(C)[NH3+] 1576261749 1170698786 /nfs/dbraw/zinc/69/87/86/1170698786.db2.gz APFGAWSZMJDBTL-QMMMGPOBSA-N 1 3 188.315 0.720 20 0 ACADHO C[C@@H](O)[C@@H](C)N1C[C@H]2C[NH2+]C[C@@]2(C)C1 1576269613 1170698854 /nfs/dbraw/zinc/69/88/54/1170698854.db2.gz WCICUVGYWDMCBN-DBIOUOCHSA-N 1 3 198.310 0.297 20 0 ACADHO CC1(C)[C@@H]([NH3+])C[C@H]1N[C@H]1CCOC1 1576380139 1170699126 /nfs/dbraw/zinc/69/91/26/1170699126.db2.gz INEMZYKHPRVUFP-XHNCKOQMSA-N 1 3 184.283 0.491 20 0 ACADHO CC1(C)C[C@@H](N[C@H]2C[C@@H]([NH3+])C2)CO1 1576392894 1170699209 /nfs/dbraw/zinc/69/92/09/1170699209.db2.gz ALPQDSRWIYFJCL-HRDYMLBCSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@H](O)[C@@H](C)N[C@@H]1CCCC[C@H]1[NH3+] 1576269844 1170699294 /nfs/dbraw/zinc/69/92/94/1170699294.db2.gz ZTRQOFGXZXIIIB-UTINFBMNSA-N 1 3 186.299 0.615 20 0 ACADHO C[C@@H]([C@@H](C)O)N1C2CCC1(C[NH3+])CC2 1576267199 1170699644 /nfs/dbraw/zinc/69/96/44/1170699644.db2.gz WFRXPZRNLFWVKH-IZUQBHJASA-N 1 3 198.310 0.711 20 0 ACADHO CC1(C)C[C@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1576392893 1170699656 /nfs/dbraw/zinc/69/96/56/1170699656.db2.gz ALPQDSRWIYFJCL-CIUDSAMLSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN(C)C[C@@H](C)O 1576271790 1170699754 /nfs/dbraw/zinc/69/97/54/1170699754.db2.gz ICSJQPJRMSJNEP-BBBLOLIVSA-N 1 3 186.299 0.155 20 0 ACADHO C[C@H](O)CCN[C@@H]1CCCC[C@H]1[NH3+] 1576272648 1170699774 /nfs/dbraw/zinc/69/97/74/1170699774.db2.gz OMRPNSJJZFAOLJ-IVZWLZJFSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@@H](O)[C@@H](C)N[C@@H]1CCCC[C@H]1[NH3+] 1576269845 1170699824 /nfs/dbraw/zinc/69/98/24/1170699824.db2.gz ZTRQOFGXZXIIIB-ZYUZMQFOSA-N 1 3 186.299 0.615 20 0 ACADHO C[C@@H](O)C(C)(C)CNCC(C)(C)[NH3+] 1576261745 1170699912 /nfs/dbraw/zinc/69/99/12/1170699912.db2.gz APFGAWSZMJDBTL-MRVPVSSYSA-N 1 3 188.315 0.720 20 0 ACADHO C[C@@H](O)CCN[C@@H]1CCCC[C@H]1[NH3+] 1576272649 1170699943 /nfs/dbraw/zinc/69/99/43/1170699943.db2.gz OMRPNSJJZFAOLJ-OPRDCNLKSA-N 1 3 186.299 0.617 20 0 ACADHO CC1(C)[C@@H](O)[C@H]2CCC[N@H+](CCN)[C@H]21 1576495458 1170700012 /nfs/dbraw/zinc/70/00/12/1170700012.db2.gz VYVNXADUBNMYCM-AEJSXWLSSA-N 1 3 198.310 0.426 20 0 ACADHO CC1(C)[C@@H](O)[C@H]2CCC[N@@H+](CCN)[C@H]21 1576495458 1170700017 /nfs/dbraw/zinc/70/00/17/1170700017.db2.gz VYVNXADUBNMYCM-AEJSXWLSSA-N 1 3 198.310 0.426 20 0 ACADHO CC1(C)C[C@H](N[C@H]2C[C@@H]([NH3+])C2)CO1 1576392896 1170700068 /nfs/dbraw/zinc/70/00/68/1170700068.db2.gz ALPQDSRWIYFJCL-YIZRAAEISA-N 1 3 184.283 0.633 20 0 ACADHO CC1(C)C[C@@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1576392895 1170700585 /nfs/dbraw/zinc/70/05/85/1170700585.db2.gz ALPQDSRWIYFJCL-IWSPIJDZSA-N 1 3 184.283 0.633 20 0 ACADHO CC1(C)[C@@H]([NH3+])C[C@@H]1N[C@H]1CCOC1 1576380138 1170700605 /nfs/dbraw/zinc/70/06/05/1170700605.db2.gz INEMZYKHPRVUFP-CIUDSAMLSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H](O)[C@H](C)N1C2CCC1(C[NH3+])CC2 1576267202 1170700652 /nfs/dbraw/zinc/70/06/52/1170700652.db2.gz WFRXPZRNLFWVKH-SAAXCQNUSA-N 1 3 198.310 0.711 20 0 ACADHO C[C@H](O)[C@@H](C)N1C2CCC1(C[NH3+])CC2 1576267200 1170700909 /nfs/dbraw/zinc/70/09/09/1170700909.db2.gz WFRXPZRNLFWVKH-MFQSTILNSA-N 1 3 198.310 0.711 20 0 ACADHO C[C@@H](O)[C@@H](C)N1C2CCC1(C[NH3+])CC2 1576267201 1170701082 /nfs/dbraw/zinc/70/10/82/1170701082.db2.gz WFRXPZRNLFWVKH-NKVNRFPTSA-N 1 3 198.310 0.711 20 0 ACADHO CC1(C[NH+]2CCC(N)(CO)CC2)CC1 1576503370 1170701117 /nfs/dbraw/zinc/70/11/17/1170701117.db2.gz RIDIECICXLPRIV-UHFFFAOYSA-N 1 3 198.310 0.572 20 0 ACADHO C[C@@H]([C@@H](C)O)N1C[C@H]2C[NH2+]C[C@@]2(C)C1 1576269615 1170701170 /nfs/dbraw/zinc/70/11/70/1170701170.db2.gz WCICUVGYWDMCBN-ZDCRXTMVSA-N 1 3 198.310 0.297 20 0 ACADHO CC1(C)CC(NC[C@H]2C[NH2+]C[C@H]2O)C1 1576394171 1170701180 /nfs/dbraw/zinc/70/11/80/1170701180.db2.gz NKQBOILKGKKVKB-PSASIEDQSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@H](O)CN(C)C[C@@H]1C[NH2+]C[C@H]1C 1576271791 1170701266 /nfs/dbraw/zinc/70/12/66/1170701266.db2.gz ICSJQPJRMSJNEP-UTLUCORTSA-N 1 3 186.299 0.155 20 0 ACADHO C[C@H](O)[C@@H](C)N1C[C@H]2C[NH2+]C[C@@]2(C)C1 1576269614 1170701364 /nfs/dbraw/zinc/70/13/64/1170701364.db2.gz WCICUVGYWDMCBN-YTWAJWBKSA-N 1 3 198.310 0.297 20 0 ACADHO C[C@H](N[C@@H]1CCCC[C@H]1[NH3+])[C@@H](C)O 1576269843 1170701392 /nfs/dbraw/zinc/70/13/92/1170701392.db2.gz ZTRQOFGXZXIIIB-SGIHWFKDSA-N 1 3 186.299 0.615 20 0 ACADHO C[C@H](O)[C@H](C)N[C@@H]1CCCC[C@H]1[NH3+] 1576269842 1170701412 /nfs/dbraw/zinc/70/14/12/1170701412.db2.gz ZTRQOFGXZXIIIB-AXTSPUMRSA-N 1 3 186.299 0.615 20 0 ACADHO C[C@]1(CN[C@@H]2CCC[C@H]2O)CC[NH2+]C1 1576526461 1170701811 /nfs/dbraw/zinc/70/18/11/1170701811.db2.gz SOXLSKKPOFSPLQ-MXWKQRLJSA-N 1 3 198.310 0.489 20 0 ACADHO C[C@@]1(C[NH2+]C[C@H]2CCN2)CCCCO1 1576519633 1170701895 /nfs/dbraw/zinc/70/18/95/1170701895.db2.gz TVWFSDXSICIHDA-MNOVXSKESA-N 1 3 198.310 0.897 20 0 ACADHO C[C@]1(CN[C@H]2CCOC2)CCC[NH2+]C1 1576526752 1170702241 /nfs/dbraw/zinc/70/22/41/1170702241.db2.gz YVELGTVKAXXJRL-QWRGUYRKSA-N 1 3 198.310 0.755 20 0 ACADHO C[C@]1(C[NH2+]C[C@@H]2CCN2)CCCCO1 1576519635 1170702280 /nfs/dbraw/zinc/70/22/80/1170702280.db2.gz TVWFSDXSICIHDA-WDEREUQCSA-N 1 3 198.310 0.897 20 0 ACADHO C[C@H]1C[C@@H]([NH2+][C@H]2C[C@H](N)C2)CCO1 1576622706 1170702542 /nfs/dbraw/zinc/70/25/42/1170702542.db2.gz GLYWMZYKHGTXJO-XKNYDFJKSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@]1(CN[C@@H]2CCC[C@H]2O)CC[NH2+]C1 1576526460 1170703274 /nfs/dbraw/zinc/70/32/74/1170703274.db2.gz SOXLSKKPOFSPLQ-GMTAPVOTSA-N 1 3 198.310 0.489 20 0 ACADHO C[C@H]1C[C@@H](NC[C@@H]2CCC[NH2+]C2)CO1 1576622937 1170703295 /nfs/dbraw/zinc/70/32/95/1170703295.db2.gz IRILODYPNAAAKF-HBNTYKKESA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1C[C@H]([NH2+][C@H]2C[C@@H](N)C2)CCO1 1576622703 1170703567 /nfs/dbraw/zinc/70/35/67/1170703567.db2.gz GLYWMZYKHGTXJO-KYXWUPHJSA-N 1 3 184.283 0.633 20 0 ACADHO CC1(O)CCC([NH2+][C@H]2C[C@@H](N)C2)CC1 1576545722 1170703880 /nfs/dbraw/zinc/70/38/80/1170703880.db2.gz RFHVQAICKFVQAO-NGXUNHMNSA-N 1 3 198.310 0.759 20 0 ACADHO CC1(O)CCC(N[C@H]2C[C@@H]([NH3+])C2)CC1 1576545722 1170703884 /nfs/dbraw/zinc/70/38/84/1170703884.db2.gz RFHVQAICKFVQAO-NGXUNHMNSA-N 1 3 198.310 0.759 20 0 ACADHO C[C@@H]1C[C@@H]([NH2+][C@H]2C[C@H](N)C2)CCO1 1576622700 1170703903 /nfs/dbraw/zinc/70/39/03/1170703903.db2.gz GLYWMZYKHGTXJO-DOLQZWNJSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@H]1C[C@H]([NH2+][C@H]2C[C@H](N)C2)CCO1 1576622705 1170703916 /nfs/dbraw/zinc/70/39/16/1170703916.db2.gz GLYWMZYKHGTXJO-QEYWKRMJSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@H]1C[C@H]([NH2+][C@H]2C[C@H](N)C2)CCO1 1576622708 1170703928 /nfs/dbraw/zinc/70/39/28/1170703928.db2.gz GLYWMZYKHGTXJO-ZYUZMQFOSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@H]1C[C@H]([NH2+][C@H]2C[C@@H](N)C2)CCO1 1576622698 1170703946 /nfs/dbraw/zinc/70/39/46/1170703946.db2.gz GLYWMZYKHGTXJO-AXTSPUMRSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@H]1C[C@H](NC[C@@H]2CCC[NH2+]C2)CO1 1576622935 1170703963 /nfs/dbraw/zinc/70/39/63/1170703963.db2.gz IRILODYPNAAAKF-AXFHLTTASA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1C[C@@H]([NH2+][C@H]2C[C@@H](N)C2)CCO1 1576622701 1170703978 /nfs/dbraw/zinc/70/39/78/1170703978.db2.gz GLYWMZYKHGTXJO-IMSYWVGJSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@]1(C[NH2+]C[C@@H]2CCN2)CCCCO1 1576519634 1170703999 /nfs/dbraw/zinc/70/39/99/1170703999.db2.gz TVWFSDXSICIHDA-QWRGUYRKSA-N 1 3 198.310 0.897 20 0 ACADHO CC1(O)CCC([NH2+][C@H]2C[C@H](N)C2)CC1 1576545723 1170704202 /nfs/dbraw/zinc/70/42/02/1170704202.db2.gz RFHVQAICKFVQAO-RSIPAPEOSA-N 1 3 198.310 0.759 20 0 ACADHO CC1(O)CCC(N[C@H]2C[C@H]([NH3+])C2)CC1 1576545723 1170704207 /nfs/dbraw/zinc/70/42/07/1170704207.db2.gz RFHVQAICKFVQAO-RSIPAPEOSA-N 1 3 198.310 0.759 20 0 ACADHO C[C@@]1(CN[C@H]2CCOC2)CCC[NH2+]C1 1576526753 1170704323 /nfs/dbraw/zinc/70/43/23/1170704323.db2.gz YVELGTVKAXXJRL-WDEREUQCSA-N 1 3 198.310 0.755 20 0 ACADHO C[C@]1(CN[C@@H]2CC[C@H]2O)CC[NH2+]C1 1576526026 1170704434 /nfs/dbraw/zinc/70/44/34/1170704434.db2.gz MDYKXUDTQPTLOF-BBBLOLIVSA-N 1 3 184.283 0.099 20 0 ACADHO C[C@H]1C[C@@H]([NH2+][C@H]2C[C@@H](N)C2)CCO1 1576622697 1170704594 /nfs/dbraw/zinc/70/45/94/1170704594.db2.gz GLYWMZYKHGTXJO-AATLWQCWSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@]1(CN[C@@H]2CC[C@H]2O)CC[NH2+]C1 1576526028 1170704607 /nfs/dbraw/zinc/70/46/07/1170704607.db2.gz MDYKXUDTQPTLOF-OPRDCNLKSA-N 1 3 184.283 0.099 20 0 ACADHO C[C@]1(C[NH2+]C[C@H]2CCN2)CCCCO1 1576519632 1170704652 /nfs/dbraw/zinc/70/46/52/1170704652.db2.gz TVWFSDXSICIHDA-GHMZBOCLSA-N 1 3 198.310 0.897 20 0 ACADHO C[C@@H]1CCN(C[C@H]2CC[NH2+]C2)C[C@H]1O 1576729464 1170705185 /nfs/dbraw/zinc/70/51/85/1170705185.db2.gz ONDPEMGICHCPFQ-OUAUKWLOSA-N 1 3 198.310 0.299 20 0 ACADHO C[C@@H]1C[C@@H]1C[NH2+][C@@H]1CNCC12CC2 1576631950 1170705233 /nfs/dbraw/zinc/70/52/33/1170705233.db2.gz DLJKUCMHMUYLFB-OPRDCNLKSA-N 1 3 180.295 0.984 20 0 ACADHO C[C@H]1C[C@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1576624634 1170705250 /nfs/dbraw/zinc/70/52/50/1170705250.db2.gz RYHOFWSRCONSOM-JBDRJPRFSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1C[C@@H](N[C@H]2C[C@H]([NH3+])C2)[C@@H](C)O1 1576625567 1170705271 /nfs/dbraw/zinc/70/52/71/1170705271.db2.gz ZPMSZGUSFULHJB-VVULQXIFSA-N 1 3 184.283 0.632 20 0 ACADHO C[C@@H]1C[C@@H]1C[NH2+][C@H]1CNCC12CC2 1576631946 1170705478 /nfs/dbraw/zinc/70/54/78/1170705478.db2.gz DLJKUCMHMUYLFB-BBBLOLIVSA-N 1 3 180.295 0.984 20 0 ACADHO C[C@@H]1C[C@@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1576624631 1170705498 /nfs/dbraw/zinc/70/54/98/1170705498.db2.gz RYHOFWSRCONSOM-FNCVBFRFSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1C[C@H](N[C@H]2C[C@H]([NH3+])C2)[C@@H](C)O1 1576625564 1170705508 /nfs/dbraw/zinc/70/55/08/1170705508.db2.gz ZPMSZGUSFULHJB-IGORNWKESA-N 1 3 184.283 0.632 20 0 ACADHO C[C@H]1CC[NH2+]CC[C@H]1N[C@H]1CCOC1 1576752503 1170705700 /nfs/dbraw/zinc/70/57/00/1170705700.db2.gz IORHUTGBDPYKJB-GARJFASQSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1CCN(C[C@@H]2CC[NH2+]C2)C[C@@H]1O 1576729463 1170705841 /nfs/dbraw/zinc/70/58/41/1170705841.db2.gz ONDPEMGICHCPFQ-MXWKQRLJSA-N 1 3 198.310 0.299 20 0 ACADHO C[C@@H]1O[C@H](C)C[C@H]1N[C@H]1C[C@H]([NH3+])C1 1576625566 1170706011 /nfs/dbraw/zinc/70/60/11/1170706011.db2.gz ZPMSZGUSFULHJB-JDDHQFAOSA-N 1 3 184.283 0.632 20 0 ACADHO C[C@@H]1C[C@@H](N[C@H]2C[C@@H]([NH3+])C2)CO1 1576624635 1170706160 /nfs/dbraw/zinc/70/61/60/1170706160.db2.gz RYHOFWSRCONSOM-LURQLKTLSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1C[C@H](N[C@H]2C[C@@H]([NH3+])C2)CO1 1576624632 1170706219 /nfs/dbraw/zinc/70/62/19/1170706219.db2.gz RYHOFWSRCONSOM-HXFLIBJXSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@H]1C[C@@H](N[C@H]2C[C@@H]([NH3+])C2)CO1 1576624639 1170706321 /nfs/dbraw/zinc/70/63/21/1170706321.db2.gz RYHOFWSRCONSOM-RBXMUDONSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1C[C@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1576624629 1170706480 /nfs/dbraw/zinc/70/64/80/1170706480.db2.gz RYHOFWSRCONSOM-BGZDPUMWSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1O[C@H](C)C[C@@H]1N[C@H]1C[C@H]([NH3+])C1 1576625568 1170706532 /nfs/dbraw/zinc/70/65/32/1170706532.db2.gz ZPMSZGUSFULHJB-ZOZBQHSOSA-N 1 3 184.283 0.632 20 0 ACADHO C[C@@H]1CCN(C[C@@H]2CC[NH2+]C2)C[C@H]1O 1576729462 1170706695 /nfs/dbraw/zinc/70/66/95/1170706695.db2.gz ONDPEMGICHCPFQ-GMTAPVOTSA-N 1 3 198.310 0.299 20 0 ACADHO C[C@@H]1C[C@H]1C[NH2+][C@@H]1CNCC12CC2 1576631947 1170706784 /nfs/dbraw/zinc/70/67/84/1170706784.db2.gz DLJKUCMHMUYLFB-KXUCPTDWSA-N 1 3 180.295 0.984 20 0 ACADHO C[C@@H]1C[C@H]1C[NH2+][C@H]1CNCC12CC2 1576631952 1170706913 /nfs/dbraw/zinc/70/69/13/1170706913.db2.gz DLJKUCMHMUYLFB-UTLUCORTSA-N 1 3 180.295 0.984 20 0 ACADHO C[C@@H]1CCN(C[C@H]2CC[NH2+]C2)C[C@@H]1O 1576729465 1170706995 /nfs/dbraw/zinc/70/69/95/1170706995.db2.gz ONDPEMGICHCPFQ-VWYCJHECSA-N 1 3 198.310 0.299 20 0 ACADHO C[C@H]1CC[NH2+]CC[C@@H]1N[C@H]1CCOC1 1576752502 1170707080 /nfs/dbraw/zinc/70/70/80/1170707080.db2.gz IORHUTGBDPYKJB-DCAQKATOSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H]1C[C@@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1576624642 1170707147 /nfs/dbraw/zinc/70/71/47/1170707147.db2.gz RYHOFWSRCONSOM-XSPKLOCKSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@H]1C[C@H](N[C@H]2C[C@@H]([NH3+])C2)CO1 1576624638 1170707762 /nfs/dbraw/zinc/70/77/62/1170707762.db2.gz RYHOFWSRCONSOM-MAUMQABQSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@H]1COCC[C@H]1[NH2+][C@H]1C[C@@H](N)C1 1576855920 1170708238 /nfs/dbraw/zinc/70/82/38/1170708238.db2.gz XJILXMMCOOJJQX-AXTSPUMRSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H]1OCC[C@H]1N[C@H]1C[C@H]([NH3+])C1 1576902742 1170708253 /nfs/dbraw/zinc/70/82/53/1170708253.db2.gz CGJDEFSQULAIDV-FNCVBFRFSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1COCC[C@@H]1[NH2+][C@H]1C[C@H](N)C1 1576855923 1170708420 /nfs/dbraw/zinc/70/84/20/1170708420.db2.gz XJILXMMCOOJJQX-KYXWUPHJSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@@H]1OCC[C@@H]1N[C@H]1C[C@@H]([NH3+])C1 1576902746 1170708573 /nfs/dbraw/zinc/70/85/73/1170708573.db2.gz CGJDEFSQULAIDV-MAUMQABQSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@H]1CN(C[C@@H]2CCC[NH2+]C2)C[C@@H]1O 1576806550 1170708628 /nfs/dbraw/zinc/70/86/28/1170708628.db2.gz HXPNTXVKDPKKJP-AXFHLTTASA-N 1 3 198.310 0.299 20 0 ACADHO C[C@@H]1COCC[C@@H]1[NH2+][C@H]1C[C@@H](N)C1 1576855922 1170708912 /nfs/dbraw/zinc/70/89/12/1170708912.db2.gz XJILXMMCOOJJQX-IMSYWVGJSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H]1COCC[C@H]1[NH2+][C@H]1C[C@H](N)C1 1576855919 1170709080 /nfs/dbraw/zinc/70/90/80/1170709080.db2.gz XJILXMMCOOJJQX-AATLWQCWSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H]1CN(C[C@@H]2CCC[NH2+]C2)C[C@H]1O 1576806551 1170709335 /nfs/dbraw/zinc/70/93/35/1170709335.db2.gz HXPNTXVKDPKKJP-HBNTYKKESA-N 1 3 198.310 0.299 20 0 ACADHO C[C@H]1COCC[C@@H]1[NH2+][C@H]1C[C@H](N)C1 1576855925 1170709428 /nfs/dbraw/zinc/70/94/28/1170709428.db2.gz XJILXMMCOOJJQX-XKNYDFJKSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H]1OCC[C@@H]1N[C@H]1C[C@@H]([NH3+])C1 1576902743 1170709847 /nfs/dbraw/zinc/70/98/47/1170709847.db2.gz CGJDEFSQULAIDV-HXFLIBJXSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1CC[NH2+]CC[C@@H]1N[C@H]1CCOC1 1576752505 1170710044 /nfs/dbraw/zinc/71/00/44/1170710044.db2.gz IORHUTGBDPYKJB-VWYCJHECSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1COCC[C@H]1[NH2+][C@H]1C[C@H](N)C1 1576855926 1170710156 /nfs/dbraw/zinc/71/01/56/1170710156.db2.gz XJILXMMCOOJJQX-ZYUZMQFOSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H]1COCC[C@@H]1[NH2+][C@H]1C[C@@H](N)C1 1576855924 1170710179 /nfs/dbraw/zinc/71/01/79/1170710179.db2.gz XJILXMMCOOJJQX-QEYWKRMJSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H]1OCC[C@H]1N[C@H]1C[C@@H]([NH3+])C1 1576902745 1170710323 /nfs/dbraw/zinc/71/03/23/1170710323.db2.gz CGJDEFSQULAIDV-LURQLKTLSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@H]1COC[C@H]1NC[C@@H]1CCC[NH2+]C1 1576852472 1170710544 /nfs/dbraw/zinc/71/05/44/1170710544.db2.gz CYVAMNJDKBYLJL-HBNTYKKESA-N 1 3 198.310 0.611 20 0 ACADHO C[C@@H]1COC[C@H]1NC[C@@H]1C[NH2+]C[C@H]1C 1576855654 1170710703 /nfs/dbraw/zinc/71/07/03/1170710703.db2.gz VEXXGLUQVMFGHP-CHWFTXMASA-N 1 3 198.310 0.466 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@H]1COC[C@@H]1C 1576855655 1170710795 /nfs/dbraw/zinc/71/07/95/1170710795.db2.gz VEXXGLUQVMFGHP-RCWTZXSCSA-N 1 3 198.310 0.466 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@@H]1COC[C@@H]1C 1576855656 1170710898 /nfs/dbraw/zinc/71/08/98/1170710898.db2.gz VEXXGLUQVMFGHP-VPOLOUISSA-N 1 3 198.310 0.466 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@H]1COC[C@H]1C 1576855657 1170710960 /nfs/dbraw/zinc/71/09/60/1170710960.db2.gz VEXXGLUQVMFGHP-ZNSHCXBVSA-N 1 3 198.310 0.466 20 0 ACADHO C[C@H]1OCC[C@@H]1N[C@H]1C[C@H]([NH3+])C1 1576902741 1170711014 /nfs/dbraw/zinc/71/10/14/1170711014.db2.gz CGJDEFSQULAIDV-BGZDPUMWSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1CC[NH2+]CC[C@H]1N[C@H]1CCOC1 1576752504 1170711144 /nfs/dbraw/zinc/71/11/44/1170711144.db2.gz IORHUTGBDPYKJB-OUAUKWLOSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H]1COC[C@@H]1NC[C@@H]1CCC[NH2+]C1 1576852471 1170711321 /nfs/dbraw/zinc/71/13/21/1170711321.db2.gz CYVAMNJDKBYLJL-AXFHLTTASA-N 1 3 198.310 0.611 20 0 ACADHO C[C@@H]1OCC[C@@H]1N[C@H]1C[C@H]([NH3+])C1 1576902744 1170711365 /nfs/dbraw/zinc/71/13/65/1170711365.db2.gz CGJDEFSQULAIDV-JBDRJPRFSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1OCC[C@H]1N[C@H]1C[C@H]([NH3+])C1 1576902748 1170711425 /nfs/dbraw/zinc/71/14/25/1170711425.db2.gz CGJDEFSQULAIDV-XSPKLOCKSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1OCC[C@H]1N[C@H]1C[C@@H]([NH3+])C1 1576902747 1170711459 /nfs/dbraw/zinc/71/14/59/1170711459.db2.gz CGJDEFSQULAIDV-RBXMUDONSA-N 1 3 170.256 0.243 20 0 ACADHO C[C@@H]1COCC[C@H]1[NH2+][C@H]1C[C@@H](N)C1 1576855921 1170711472 /nfs/dbraw/zinc/71/14/72/1170711472.db2.gz XJILXMMCOOJJQX-DOLQZWNJSA-N 1 3 184.283 0.491 20 0 ACADHO CC[C@H](N)C[NH2+][C@H]1CCCN(CC)C1 1577124458 1170712976 /nfs/dbraw/zinc/71/29/76/1170712976.db2.gz BKYRQBMHKGDKCO-QWRGUYRKSA-N 1 3 199.342 0.798 20 0 ACADHO CC[C@@H](N)C[NH2+][C@H]1CCCN(CC)C1 1577124457 1170711936 /nfs/dbraw/zinc/71/19/36/1170711936.db2.gz BKYRQBMHKGDKCO-MNOVXSKESA-N 1 3 199.342 0.798 20 0 ACADHO CC[C@@H](O)CN1C2CCC1(C[NH3+])CC2 1577182549 1170711971 /nfs/dbraw/zinc/71/19/71/1170711971.db2.gz PNRHTZFYFLZENP-HSOILSAZSA-N 1 3 198.310 0.713 20 0 ACADHO CC[C@@H]1C[C@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1577240675 1170712040 /nfs/dbraw/zinc/71/20/40/1170712040.db2.gz KVLXJFNAONQROG-AATLWQCWSA-N 1 3 184.283 0.633 20 0 ACADHO CC[C@@H](COC)N[C@H]1C[C@@H]([NH3+])C1 1577092313 1170712131 /nfs/dbraw/zinc/71/21/31/1170712131.db2.gz CPZFFNDVXNWGMK-XHNCKOQMSA-N 1 3 172.272 0.491 20 0 ACADHO CC[C@@H](COC)N[C@H]1C[C@H]([NH3+])C1 1577092310 1170712146 /nfs/dbraw/zinc/71/21/46/1170712146.db2.gz CPZFFNDVXNWGMK-CIUDSAMLSA-N 1 3 172.272 0.491 20 0 ACADHO CC[C@@H](COC)NC(C)(C)C[NH3+] 1577093029 1170712459 /nfs/dbraw/zinc/71/24/59/1170712459.db2.gz MSGQQHOFKYNDBF-QMMMGPOBSA-N 1 3 174.288 0.738 20 0 ACADHO CC[C@H](COC)N[C@H]1C[C@@H]([NH3+])C1 1577092311 1170712610 /nfs/dbraw/zinc/71/26/10/1170712610.db2.gz CPZFFNDVXNWGMK-HLTSFMKQSA-N 1 3 172.272 0.491 20 0 ACADHO CC[C@H](CO)NC[C@@H]1C[NH2+]C[C@H]1C 1577089736 1170712671 /nfs/dbraw/zinc/71/26/71/1170712671.db2.gz MNQZJIXHKUVEMU-KXUCPTDWSA-N 1 3 186.299 0.202 20 0 ACADHO CC[C@H](O)CN1C2CCC1(C[NH3+])CC2 1577182550 1170712783 /nfs/dbraw/zinc/71/27/83/1170712783.db2.gz PNRHTZFYFLZENP-YVNMAJEFSA-N 1 3 198.310 0.713 20 0 ACADHO CC[C@H](CO)N1C2CCC1(C[NH3+])CC2 1577088916 1170712806 /nfs/dbraw/zinc/71/28/06/1170712806.db2.gz HIHKNIMPMCSSJA-KPPDAEKUSA-N 1 3 198.310 0.713 20 0 ACADHO CC[C@@H](CO)NC[C@@H]1C[NH2+]C[C@H]1C 1577089739 1170712831 /nfs/dbraw/zinc/71/28/31/1170712831.db2.gz MNQZJIXHKUVEMU-UTLUCORTSA-N 1 3 186.299 0.202 20 0 ACADHO CC[C@H](COC)NC(C)(C)C[NH3+] 1577093028 1170712946 /nfs/dbraw/zinc/71/29/46/1170712946.db2.gz MSGQQHOFKYNDBF-MRVPVSSYSA-N 1 3 174.288 0.738 20 0 ACADHO CC[C@@H](CO)N1C2CCC1(C[NH3+])CC2 1577088918 1170713262 /nfs/dbraw/zinc/71/32/62/1170713262.db2.gz HIHKNIMPMCSSJA-WHXUTIOJSA-N 1 3 198.310 0.713 20 0 ACADHO CC[C@@H](N)C[NH2+][C@@H](C)Cc1ccno1 1577124463 1170713349 /nfs/dbraw/zinc/71/33/49/1170713349.db2.gz BLTJZWGEUOMBQP-DTWKUNHWSA-N 1 3 197.282 0.933 20 0 ACADHO CC[C@@H]1C[C@@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1577240678 1170713383 /nfs/dbraw/zinc/71/33/83/1170713383.db2.gz KVLXJFNAONQROG-ZYUZMQFOSA-N 1 3 184.283 0.633 20 0 ACADHO CC[C@@H](N)C[NH2+][C@@H]1CCCN(CC)C1 1577124456 1170713613 /nfs/dbraw/zinc/71/36/13/1170713613.db2.gz BKYRQBMHKGDKCO-GHMZBOCLSA-N 1 3 199.342 0.798 20 0 ACADHO CC[C@H](N)C[NH2+][C@@H](C)Cc1ccno1 1577124464 1170713677 /nfs/dbraw/zinc/71/36/77/1170713677.db2.gz BLTJZWGEUOMBQP-IUCAKERBSA-N 1 3 197.282 0.933 20 0 ACADHO CC[C@H](N)C[NH2+][C@@H]1CCCN(CC)C1 1577124459 1170713763 /nfs/dbraw/zinc/71/37/63/1170713763.db2.gz BKYRQBMHKGDKCO-WDEREUQCSA-N 1 3 199.342 0.798 20 0 ACADHO CC[C@H]1C[C@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1577240677 1170714172 /nfs/dbraw/zinc/71/41/72/1170714172.db2.gz KVLXJFNAONQROG-XKNYDFJKSA-N 1 3 184.283 0.633 20 0 ACADHO CC[C@H]1C[C@@H](N[C@H]2C[C@H]([NH3+])C2)CO1 1577240676 1170714353 /nfs/dbraw/zinc/71/43/53/1170714353.db2.gz KVLXJFNAONQROG-KYXWUPHJSA-N 1 3 184.283 0.633 20 0 ACADHO CC[C@@H](N)C[NH2+][C@H](C)Cc1ccno1 1577124465 1170714442 /nfs/dbraw/zinc/71/44/42/1170714442.db2.gz BLTJZWGEUOMBQP-RKDXNWHRSA-N 1 3 197.282 0.933 20 0 ACADHO CC[C@H](N)C[NH2+][C@H](C)Cc1ccno1 1577124462 1170714457 /nfs/dbraw/zinc/71/44/57/1170714457.db2.gz BLTJZWGEUOMBQP-BDAKNGLRSA-N 1 3 197.282 0.933 20 0 ACADHO CC[C@H](COC)N[C@H]1C[C@H]([NH3+])C1 1577092312 1170714542 /nfs/dbraw/zinc/71/45/42/1170714542.db2.gz CPZFFNDVXNWGMK-IWSPIJDZSA-N 1 3 172.272 0.491 20 0 ACADHO CCC[C@@H](CN[C@H]1C[C@@H]([NH3+])C1)OC 1577357590 1170715456 /nfs/dbraw/zinc/71/54/56/1170715456.db2.gz BDBSMAWGWAWRLO-AEJSXWLSSA-N 1 3 186.299 0.881 20 0 ACADHO CCC[C@H](CN[C@H]1C[C@@H]([NH3+])C1)OC 1577357591 1170715504 /nfs/dbraw/zinc/71/55/04/1170715504.db2.gz BDBSMAWGWAWRLO-KXUCPTDWSA-N 1 3 186.299 0.881 20 0 ACADHO CCCC[NH2+][C@H]1C[C@H](N)C1 1577461743 1170715810 /nfs/dbraw/zinc/71/58/10/1170715810.db2.gz PHPCVEZEVWOKOU-ZKCHVHJHSA-N 1 3 142.246 0.866 20 0 ACADHO CCN1CCC[C@@H]([NH2+]C(C)(C)CN)C1 1577771425 1170718013 /nfs/dbraw/zinc/71/80/13/1170718013.db2.gz XRXYEFVOIPYMHU-SNVBAGLBSA-N 1 3 199.342 0.798 20 0 ACADHO CCO[C@@H]1CCC[C@H]1NCC1C[NH2+]C1 1578151477 1170718088 /nfs/dbraw/zinc/71/80/88/1170718088.db2.gz MOHKQFDEYJVTOL-GHMZBOCLSA-N 1 3 198.310 0.753 20 0 ACADHO CCN(CCO)C[C@@H]1C[NH2+]C[C@H]1C 1577725726 1170718348 /nfs/dbraw/zinc/71/83/48/1170718348.db2.gz LROJHCDSKPFRKH-ZJUUUORDSA-N 1 3 186.299 0.156 20 0 ACADHO CC[NH2+][C@H](C)CN[C@@H]1CCCN(C)C1 1577887080 1170719343 /nfs/dbraw/zinc/71/93/43/1170719343.db2.gz HQZCSNBKLZDQGQ-GHMZBOCLSA-N 1 3 199.342 0.668 20 0 ACADHO CCN1CCC[C@H](N[C@H](C)C[NH2+]C)C1 1577771157 1170719737 /nfs/dbraw/zinc/71/97/37/1170719737.db2.gz SLTOSKKKWMFPBF-MNOVXSKESA-N 1 3 199.342 0.668 20 0 ACADHO CCN1CCC[C@H](N[C@@H](C)C[NH2+]C)C1 1577771158 1170719975 /nfs/dbraw/zinc/71/99/75/1170719975.db2.gz SLTOSKKKWMFPBF-QWRGUYRKSA-N 1 3 199.342 0.668 20 0 ACADHO CCN1CCC[C@H]([NH2+]C(C)(C)CN)C1 1577771424 1170720052 /nfs/dbraw/zinc/72/00/52/1170720052.db2.gz XRXYEFVOIPYMHU-JTQLQIEISA-N 1 3 199.342 0.798 20 0 ACADHO CCN1CCC[C@@H](N[C@H](C)C[NH2+]C)C1 1577771156 1170720221 /nfs/dbraw/zinc/72/02/21/1170720221.db2.gz SLTOSKKKWMFPBF-GHMZBOCLSA-N 1 3 199.342 0.668 20 0 ACADHO CCN1CCC[C@@H]([NH2+]CC2(N)CC2)C1 1577770417 1170720274 /nfs/dbraw/zinc/72/02/74/1170720274.db2.gz HUDKPWUBIYTKNX-SNVBAGLBSA-N 1 3 197.326 0.552 20 0 ACADHO CCN1CCC[C@H]([NH2+]CC2(N)CC2)C1 1577770416 1170720381 /nfs/dbraw/zinc/72/03/81/1170720381.db2.gz HUDKPWUBIYTKNX-JTQLQIEISA-N 1 3 197.326 0.552 20 0 ACADHO CC[NH2+][C@H](C)CN[C@H]1CCCN(C)C1 1577887081 1170721363 /nfs/dbraw/zinc/72/13/63/1170721363.db2.gz HQZCSNBKLZDQGQ-MNOVXSKESA-N 1 3 199.342 0.668 20 0 ACADHO CCN1CCC[C@@H](N[C@@H](C)C[NH2+]C)C1 1577771159 1170721378 /nfs/dbraw/zinc/72/13/78/1170721378.db2.gz SLTOSKKKWMFPBF-WDEREUQCSA-N 1 3 199.342 0.668 20 0 ACADHO CC[C@@H]1OCC[C@H]1N[C@@H](C)C1C[NH2+]C1 1578228925 1170722518 /nfs/dbraw/zinc/72/25/18/1170722518.db2.gz LYAPLIRHVSDYTI-GDPRMGEGSA-N 1 3 198.310 0.751 20 0 ACADHO CC[C@@H]1OCC[C@H]1NC[C@H]1CC[NH2+]C1 1578229025 1170723286 /nfs/dbraw/zinc/72/32/86/1170723286.db2.gz RQUGMLOTQSLBDG-AXFHLTTASA-N 1 3 198.310 0.753 20 0 ACADHO CC[C@@H]1OCC[C@H]1N[C@H](C)C1C[NH2+]C1 1578228932 1170723611 /nfs/dbraw/zinc/72/36/11/1170723611.db2.gz LYAPLIRHVSDYTI-IEBDPFPHSA-N 1 3 198.310 0.751 20 0 ACADHO CC[C@@H]1OCC[C@H]1NC[C@@H]1CC[NH2+]C1 1578229026 1170723851 /nfs/dbraw/zinc/72/38/51/1170723851.db2.gz RQUGMLOTQSLBDG-MXWKQRLJSA-N 1 3 198.310 0.753 20 0 ACADHO CC[C@@H]1OCC[C@H]1NC1CC([NH3+])C1 1578228750 1170724200 /nfs/dbraw/zinc/72/42/00/1170724200.db2.gz HDDZATUHFAYGAM-BMNUFHGDSA-N 1 3 184.283 0.633 20 0 ACADHO CC[C@@H]1OCC[C@H]1NC1CC[NH2+]CC1 1578229106 1170724349 /nfs/dbraw/zinc/72/43/49/1170724349.db2.gz VLOMKUIPQOCGDH-MNOVXSKESA-N 1 3 198.310 0.896 20 0 ACADHO CC[C@@H]1OCC[C@H]1[NH2+]C1CCNCC1 1578229106 1170724355 /nfs/dbraw/zinc/72/43/55/1170724355.db2.gz VLOMKUIPQOCGDH-MNOVXSKESA-N 1 3 198.310 0.896 20 0 ACADHO CN1CCC[C@H](NC[C@@H]2CC[NH2+]2)C1 1578529416 1170725396 /nfs/dbraw/zinc/72/53/96/1170725396.db2.gz URGJJFKUNWFHEX-UWVGGRQHSA-N 1 3 183.299 0.032 20 0 ACADHO CN1CCC[C@@H](NC[C@@H]2CC[NH2+]2)C1 1578529417 1170725685 /nfs/dbraw/zinc/72/56/85/1170725685.db2.gz URGJJFKUNWFHEX-VHSXEESVSA-N 1 3 183.299 0.032 20 0 ACADHO CN1CCC[C@@H](NC[C@H]2CC[NH2+]2)C1 1578529415 1170726099 /nfs/dbraw/zinc/72/60/99/1170726099.db2.gz URGJJFKUNWFHEX-NXEZZACHSA-N 1 3 183.299 0.032 20 0 ACADHO CN1CCC[C@H](NC[C@H]2CC[NH2+]2)C1 1578529418 1170726138 /nfs/dbraw/zinc/72/61/38/1170726138.db2.gz URGJJFKUNWFHEX-ZJUUUORDSA-N 1 3 183.299 0.032 20 0 ACADHO CN1CCC[C@@H]([NH2+]CC2(N)CCC2)C1 1578528058 1170726488 /nfs/dbraw/zinc/72/64/88/1170726488.db2.gz BUHJYJGZNYMARI-SNVBAGLBSA-N 1 3 197.326 0.552 20 0 ACADHO CN1CCC[C@H]([NH2+]CC2(N)CCC2)C1 1578528057 1170726847 /nfs/dbraw/zinc/72/68/47/1170726847.db2.gz BUHJYJGZNYMARI-JTQLQIEISA-N 1 3 197.326 0.552 20 0 ACADHO CO[C@](C)(CN[C@H]1C[C@@H]([NH3+])C1)C1CC1 1578897574 1170727732 /nfs/dbraw/zinc/72/77/32/1170727732.db2.gz XHPPXFAINIXDNX-OUAUKWLOSA-N 1 3 198.310 0.881 20 0 ACADHO CO[C@@H](C)[C@@H](C)N[C@H]1C[C@H]([NH3+])C1 1578897241 1170727742 /nfs/dbraw/zinc/72/77/42/1170727742.db2.gz UOEUDBUOMTYELU-BZNPZCIMSA-N 1 3 172.272 0.489 20 0 ACADHO CO[C@@H](C)CN[C@H]1C[C@@H]([NH3+])C1 1578900563 1170727773 /nfs/dbraw/zinc/72/77/73/1170727773.db2.gz FYHSODNZLFTRGL-BIIVOSGPSA-N 1 3 158.245 0.101 20 0 ACADHO CO[C@H](C)[C@@H](C)N[C@H]1C[C@@H]([NH3+])C1 1578897240 1170727919 /nfs/dbraw/zinc/72/79/19/1170727919.db2.gz UOEUDBUOMTYELU-BGZDPUMWSA-N 1 3 172.272 0.489 20 0 ACADHO CO[C@@H](C)C[NH2+]C1(C)CCNCC1 1578901427 1170728008 /nfs/dbraw/zinc/72/80/08/1170728008.db2.gz KNNWOBGLNODPNV-VIFPVBQESA-N 1 3 186.299 0.753 20 0 ACADHO CO[C@@H](C)CNC1(C)CC[NH2+]CC1 1578901427 1170728015 /nfs/dbraw/zinc/72/80/15/1170728015.db2.gz KNNWOBGLNODPNV-VIFPVBQESA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]CCCN1[C@H](C)CC[C@@H]1CO 1578687174 1170728160 /nfs/dbraw/zinc/72/81/60/1170728160.db2.gz PMNSEBJIEFRZBV-NXEZZACHSA-N 1 3 186.299 0.441 20 0 ACADHO CO[C@@H](C)[C@H](C)N[C@H]1C[C@H]([NH3+])C1 1578897243 1170728267 /nfs/dbraw/zinc/72/82/67/1170728267.db2.gz UOEUDBUOMTYELU-JBDRJPRFSA-N 1 3 172.272 0.489 20 0 ACADHO CO[C@H](C)[C@@H](C)N[C@H]1C[C@H]([NH3+])C1 1578897242 1170728258 /nfs/dbraw/zinc/72/82/58/1170728258.db2.gz UOEUDBUOMTYELU-FNCVBFRFSA-N 1 3 172.272 0.489 20 0 ACADHO CO[C@H](C)CN[C@H]1C[C@@H]([NH3+])C1 1578900564 1170728306 /nfs/dbraw/zinc/72/83/06/1170728306.db2.gz FYHSODNZLFTRGL-PRJMDXOYSA-N 1 3 158.245 0.101 20 0 ACADHO C[NH2+]C[C@H](C)N[C@H]1CCCN(C)C1 1578638531 1170728501 /nfs/dbraw/zinc/72/85/01/1170728501.db2.gz PCPPDGMFFLCJOL-UWVGGRQHSA-N 1 3 185.315 0.278 20 0 ACADHO COC1CC(N[C@H]2C[C@@H]([NH3+])C2)C1 1578935918 1170732597 /nfs/dbraw/zinc/73/25/97/1170732597.db2.gz NGFYQYLLVPTJHN-QPIHLSAKSA-N 1 3 170.256 0.243 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@@H]1CCCN(C)C1 1578638530 1170728567 /nfs/dbraw/zinc/72/85/67/1170728567.db2.gz PCPPDGMFFLCJOL-NXEZZACHSA-N 1 3 185.315 0.278 20 0 ACADHO CO[C@H](C)[C@H](C)N[C@H]1C[C@H]([NH3+])C1 1578897244 1170728587 /nfs/dbraw/zinc/72/85/87/1170728587.db2.gz UOEUDBUOMTYELU-KZVJFYERSA-N 1 3 172.272 0.489 20 0 ACADHO CO[C@H](C)C[NH2+]C1(C)CCNCC1 1578901425 1170728986 /nfs/dbraw/zinc/72/89/86/1170728986.db2.gz KNNWOBGLNODPNV-SECBINFHSA-N 1 3 186.299 0.753 20 0 ACADHO CO[C@H](C)CNC1(C)CC[NH2+]CC1 1578901425 1170728992 /nfs/dbraw/zinc/72/89/92/1170728992.db2.gz KNNWOBGLNODPNV-SECBINFHSA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]C[C@H](C)N[C@@H]1CCCN(C)C1 1578638532 1170729006 /nfs/dbraw/zinc/72/90/06/1170729006.db2.gz PCPPDGMFFLCJOL-VHSXEESVSA-N 1 3 185.315 0.278 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@H]1CCCN(C)C1 1578638533 1170729039 /nfs/dbraw/zinc/72/90/39/1170729039.db2.gz PCPPDGMFFLCJOL-ZJUUUORDSA-N 1 3 185.315 0.278 20 0 ACADHO CO[C@@H](C)[C@@H](C)N[C@H]1C[C@@H]([NH3+])C1 1578897246 1170729523 /nfs/dbraw/zinc/72/95/23/1170729523.db2.gz UOEUDBUOMTYELU-XAVMHZPKSA-N 1 3 172.272 0.489 20 0 ACADHO CO[C@@](C)(CN[C@H]1C[C@@H]([NH3+])C1)C1CC1 1578897573 1170729585 /nfs/dbraw/zinc/72/95/85/1170729585.db2.gz XHPPXFAINIXDNX-AXFHLTTASA-N 1 3 198.310 0.881 20 0 ACADHO CO[C@@H](C)[C@H](C)N[C@H]1C[C@@H]([NH3+])C1 1578897247 1170729747 /nfs/dbraw/zinc/72/97/47/1170729747.db2.gz UOEUDBUOMTYELU-XSPKLOCKSA-N 1 3 172.272 0.489 20 0 ACADHO CO[C@H](C)[C@H](C)N[C@H]1C[C@@H]([NH3+])C1 1578897245 1170729813 /nfs/dbraw/zinc/72/98/13/1170729813.db2.gz UOEUDBUOMTYELU-UYXSQOIJSA-N 1 3 172.272 0.489 20 0 ACADHO COC[C@H](C)NC[C@@H]1C[NH2+]C[C@H]1C 1578960267 1170730243 /nfs/dbraw/zinc/73/02/43/1170730243.db2.gz BYAWCSZWGQDELE-UTLUCORTSA-N 1 3 186.299 0.466 20 0 ACADHO COCC(C)(C)C[NH2+][C@H]1C[C@@H](N)C1 1578955332 1170730425 /nfs/dbraw/zinc/73/04/25/1170730425.db2.gz NDYYIUBBXKNTPH-DTORHVGOSA-N 1 3 186.299 0.738 20 0 ACADHO COCC(C)(C)CN[C@H]1C[C@@H]([NH3+])C1 1578955332 1170730431 /nfs/dbraw/zinc/73/04/31/1170730431.db2.gz NDYYIUBBXKNTPH-DTORHVGOSA-N 1 3 186.299 0.738 20 0 ACADHO CO[C@H]1CC[C@H](N2C[C@@H]([NH3+])[C@H](C)C2)C1 1578936712 1170730490 /nfs/dbraw/zinc/73/04/90/1170730490.db2.gz BMRLQHRHLRDLHA-VPOLOUISSA-N 1 3 198.310 0.833 20 0 ACADHO COC[C@H](C)C[NH2+][C@H]1C[C@H]2CC[C@@H]1N2 1578956795 1170730662 /nfs/dbraw/zinc/73/06/62/1170730662.db2.gz JEMNTXFBWNVRLE-ZNSHCXBVSA-N 1 3 198.310 0.751 20 0 ACADHO COCC[C@H](C)[NH2+][C@H]1C[C@H](N)C1 1578995650 1170730751 /nfs/dbraw/zinc/73/07/51/1170730751.db2.gz SVRAXVIHAGLFLT-CIUDSAMLSA-N 1 3 172.272 0.491 20 0 ACADHO COCC[C@H](C)N[C@H]1C[C@H]([NH3+])C1 1578995650 1170730755 /nfs/dbraw/zinc/73/07/55/1170730755.db2.gz SVRAXVIHAGLFLT-CIUDSAMLSA-N 1 3 172.272 0.491 20 0 ACADHO COC[C@H](C)C[NH2+][C@@H]1C[C@H]2CC[C@@H]1N2 1578956793 1170730845 /nfs/dbraw/zinc/73/08/45/1170730845.db2.gz JEMNTXFBWNVRLE-CHWFTXMASA-N 1 3 198.310 0.751 20 0 ACADHO COC[C@@H](C)C[NH2+][C@@H]1C[C@H]2CC[C@@H]1N2 1578956796 1170730936 /nfs/dbraw/zinc/73/09/36/1170730936.db2.gz JEMNTXFBWNVRLE-ZRUFSTJUSA-N 1 3 198.310 0.751 20 0 ACADHO COCC1(C[NH2+][C@H]2C[C@H](N)C2)CCC1 1578984829 1170730942 /nfs/dbraw/zinc/73/09/42/1170730942.db2.gz OEDZMQKZDALARH-MGCOHNPYSA-N 1 3 198.310 0.882 20 0 ACADHO COCC1(CN[C@H]2C[C@H]([NH3+])C2)CCC1 1578984829 1170730946 /nfs/dbraw/zinc/73/09/46/1170730946.db2.gz OEDZMQKZDALARH-MGCOHNPYSA-N 1 3 198.310 0.882 20 0 ACADHO COC1(CN[C@H]2C[C@H]([NH3+])C2)CCC1 1578930309 1170731042 /nfs/dbraw/zinc/73/10/42/1170731042.db2.gz QGJJWRUOXQZGFT-KYZUINATSA-N 1 3 184.283 0.635 20 0 ACADHO CO[C@@H]1CCCC[C@H]1NC[C@@H](C)[NH3+] 1579114657 1170731062 /nfs/dbraw/zinc/73/10/62/1170731062.db2.gz SXOFJOCEONLRHA-OPRDCNLKSA-N 1 3 186.299 0.881 20 0 ACADHO COCC[C@H](C)[NH2+][C@H]1C[C@@H](N)C1 1578995653 1170731075 /nfs/dbraw/zinc/73/10/75/1170731075.db2.gz SVRAXVIHAGLFLT-XHNCKOQMSA-N 1 3 172.272 0.491 20 0 ACADHO COCC[C@H](C)N[C@H]1C[C@@H]([NH3+])C1 1578995653 1170731082 /nfs/dbraw/zinc/73/10/82/1170731082.db2.gz SVRAXVIHAGLFLT-XHNCKOQMSA-N 1 3 172.272 0.491 20 0 ACADHO CO[C@H]1CC[C@@H](N2C[C@@H]([NH3+])[C@H](C)C2)C1 1578936708 1170731135 /nfs/dbraw/zinc/73/11/35/1170731135.db2.gz BMRLQHRHLRDLHA-CHWFTXMASA-N 1 3 198.310 0.833 20 0 ACADHO COC[C@H](C)C[NH2+][C@H]1C[C@@H](N)C1 1578957368 1170731189 /nfs/dbraw/zinc/73/11/89/1170731189.db2.gz NWORTAVLFGURFV-HLTSFMKQSA-N 1 3 172.272 0.348 20 0 ACADHO COC1(CN[C@H]2C[C@@H]([NH3+])C2)CCC1 1578930308 1170731202 /nfs/dbraw/zinc/73/12/02/1170731202.db2.gz QGJJWRUOXQZGFT-DTORHVGOSA-N 1 3 184.283 0.635 20 0 ACADHO COCC[C@H](C)[NH2+][C@@H]1C[C@H]2CC[C@@H]1N2 1578995685 1170731358 /nfs/dbraw/zinc/73/13/58/1170731358.db2.gz UGWAJJSHCQNTLT-ZRUFSTJUSA-N 1 3 198.310 0.894 20 0 ACADHO COCC[C@@H](C)[NH2+][C@@H]1C[C@H]2CC[C@@H]1N2 1578995682 1170731589 /nfs/dbraw/zinc/73/15/89/1170731589.db2.gz UGWAJJSHCQNTLT-CHWFTXMASA-N 1 3 198.310 0.894 20 0 ACADHO COCC[C@@H](C)[NH2+][C@H]1C[C@@H](N)C1 1578995651 1170731661 /nfs/dbraw/zinc/73/16/61/1170731661.db2.gz SVRAXVIHAGLFLT-HLTSFMKQSA-N 1 3 172.272 0.491 20 0 ACADHO COCC[C@@H](C)N[C@H]1C[C@@H]([NH3+])C1 1578995651 1170731672 /nfs/dbraw/zinc/73/16/72/1170731672.db2.gz SVRAXVIHAGLFLT-HLTSFMKQSA-N 1 3 172.272 0.491 20 0 ACADHO COC[C@@H](C)C[NH2+][C@H]1C[C@H]2CC[C@@H]1N2 1578956794 1170731769 /nfs/dbraw/zinc/73/17/69/1170731769.db2.gz JEMNTXFBWNVRLE-VLEAKVRGSA-N 1 3 198.310 0.751 20 0 ACADHO CO[C@@H](CN[C@H]1C[C@@H]([NH3+])C1)C1CC1 1578912988 1170731835 /nfs/dbraw/zinc/73/18/35/1170731835.db2.gz PRAJOQFEFUXCDE-AEJSXWLSSA-N 1 3 184.283 0.491 20 0 ACADHO COC1CC(C[NH2+][C@H]2C[C@@H](N)C2)C1 1578936323 1170731979 /nfs/dbraw/zinc/73/19/79/1170731979.db2.gz QRMMEPXKAPBJAR-XWJSGITJSA-N 1 3 184.283 0.491 20 0 ACADHO COC1CC(NC(C)(C)C[NH3+])C1 1578935851 1170732075 /nfs/dbraw/zinc/73/20/75/1170732075.db2.gz LNDDDWLZVWBERE-UHFFFAOYSA-N 1 3 172.272 0.491 20 0 ACADHO COCC[C@@H](C)[NH2+][C@H]1C[C@H]2CC[C@@H]1N2 1578995684 1170732363 /nfs/dbraw/zinc/73/23/63/1170732363.db2.gz UGWAJJSHCQNTLT-ZNSHCXBVSA-N 1 3 198.310 0.894 20 0 ACADHO CO[C@H](CN[C@H]1C[C@@H]([NH3+])C1)C1CC1 1578912989 1170732565 /nfs/dbraw/zinc/73/25/65/1170732565.db2.gz PRAJOQFEFUXCDE-KXUCPTDWSA-N 1 3 184.283 0.491 20 0 ACADHO COC[C@@H](C)NC[C@@H]1C[NH2+]C[C@H]1C 1578960266 1170732935 /nfs/dbraw/zinc/73/29/35/1170732935.db2.gz BYAWCSZWGQDELE-BBBLOLIVSA-N 1 3 186.299 0.466 20 0 ACADHO CO[C@@H]1CC[C@@H](N2C[C@@H]([NH3+])[C@H](C)C2)C1 1578936710 1170733123 /nfs/dbraw/zinc/73/31/23/1170733123.db2.gz BMRLQHRHLRDLHA-GWOFURMSSA-N 1 3 198.310 0.833 20 0 ACADHO COC[C@@H](C)C[NH2+][C@H]1C[C@@H](N)C1 1578957369 1170733267 /nfs/dbraw/zinc/73/32/67/1170733267.db2.gz NWORTAVLFGURFV-XHNCKOQMSA-N 1 3 172.272 0.348 20 0 ACADHO CO[C@@H]1CCCC[C@H]1NC[C@H](C)[NH3+] 1579114656 1170733377 /nfs/dbraw/zinc/73/33/77/1170733377.db2.gz SXOFJOCEONLRHA-IVZWLZJFSA-N 1 3 186.299 0.881 20 0 ACADHO CO[C@@H]1CCCC[C@H]1NCC1C[NH2+]C1 1579114266 1170733516 /nfs/dbraw/zinc/73/35/16/1170733516.db2.gz ISVZQOBICXQBDJ-GHMZBOCLSA-N 1 3 198.310 0.753 20 0 ACADHO COCC1(C[NH2+][C@H]2C[C@@H](N)C2)CCC1 1578984828 1170733544 /nfs/dbraw/zinc/73/35/44/1170733544.db2.gz OEDZMQKZDALARH-AOOOYVTPSA-N 1 3 198.310 0.882 20 0 ACADHO COCC1(CN[C@H]2C[C@@H]([NH3+])C2)CCC1 1578984828 1170733553 /nfs/dbraw/zinc/73/35/53/1170733553.db2.gz OEDZMQKZDALARH-AOOOYVTPSA-N 1 3 198.310 0.882 20 0 ACADHO COCC[C@H](C)[NH2+][C@H]1C[C@H]2CC[C@@H]1N2 1578995683 1170733791 /nfs/dbraw/zinc/73/37/91/1170733791.db2.gz UGWAJJSHCQNTLT-VLEAKVRGSA-N 1 3 198.310 0.894 20 0 ACADHO COC1CC(CN[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 1578936400 1170733862 /nfs/dbraw/zinc/73/38/62/1170733862.db2.gz SBSDFYWIBPQSQP-AUYFUSPOSA-N 1 3 196.294 0.219 20 0 ACADHO COCC[C@@H](C)[NH2+][C@H]1C[C@H](N)C1 1578995652 1170734003 /nfs/dbraw/zinc/73/40/03/1170734003.db2.gz SVRAXVIHAGLFLT-IWSPIJDZSA-N 1 3 172.272 0.491 20 0 ACADHO COCC[C@@H](C)N[C@H]1C[C@H]([NH3+])C1 1578995652 1170734012 /nfs/dbraw/zinc/73/40/12/1170734012.db2.gz SVRAXVIHAGLFLT-IWSPIJDZSA-N 1 3 172.272 0.491 20 0 ACADHO CO[C@@H]1CC[C@H](N2C[C@@H]([NH3+])[C@H](C)C2)C1 1578936711 1170734320 /nfs/dbraw/zinc/73/43/20/1170734320.db2.gz BMRLQHRHLRDLHA-LMLFDSFASA-N 1 3 198.310 0.833 20 0 ACADHO COC1(CNC(C)(C)C[NH3+])CCC1 1578930054 1170734380 /nfs/dbraw/zinc/73/43/80/1170734380.db2.gz NZQCGRFLLBFDBK-UHFFFAOYSA-N 1 3 186.299 0.882 20 0 ACADHO COC1CC(C[NH2+][C@H]2C[C@H](N)C2)C1 1578936321 1170734428 /nfs/dbraw/zinc/73/44/28/1170734428.db2.gz QRMMEPXKAPBJAR-LRHSEUGZSA-N 1 3 184.283 0.491 20 0 ACADHO C[C@H]1[C@@H](O)CCCN1C[C@H]1CC[NH2+]C1 1579506662 1170735687 /nfs/dbraw/zinc/73/56/87/1170735687.db2.gz STFPFMQZZIWTCP-DCAQKATOSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@]1(O)C[C@@H](NC[C@@H]2CCC[NH2+]C2)C1 1579510091 1170735768 /nfs/dbraw/zinc/73/57/68/1170735768.db2.gz SYQHRAQBLSLYNA-MXWKQRLJSA-N 1 3 198.310 0.489 20 0 ACADHO C[C@H]1C[C@@H](O)C[N@H+](CC(C)(C)N)C1 1579496245 1170735987 /nfs/dbraw/zinc/73/59/87/1170735987.db2.gz RPOCMOGEZNKSMC-DTWKUNHWSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H]1C[C@@H](O)C[N@@H+](CC(C)(C)N)C1 1579496245 1170735993 /nfs/dbraw/zinc/73/59/93/1170735993.db2.gz RPOCMOGEZNKSMC-DTWKUNHWSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H]1C[C@@H](O)CN(C[C@H]2CC[NH2+]C2)C1 1579495924 1170736160 /nfs/dbraw/zinc/73/61/60/1170736160.db2.gz INVMDHMYWHLOHJ-GARJFASQSA-N 1 3 198.310 0.299 20 0 ACADHO C[C@H]1[C@@H](O)CCN1C[C@@H]1CCC[NH2+]C1 1579508003 1170737374 /nfs/dbraw/zinc/73/73/74/1170737374.db2.gz SEZVBJBXEQHSBW-AXFHLTTASA-N 1 3 198.310 0.441 20 0 ACADHO C[C@@]12C[NH2+]C[C@@H]1CN([C@@H]1CCOC1)C2 1579473768 1170737947 /nfs/dbraw/zinc/73/79/47/1170737947.db2.gz LTABASMPYXXHDE-MXWKQRLJSA-N 1 3 196.294 0.317 20 0 ACADHO C[C@H]1[C@@H](O)CCCN1C[C@@H]1CC[NH2+]C1 1579506660 1170737991 /nfs/dbraw/zinc/73/79/91/1170737991.db2.gz STFPFMQZZIWTCP-AXFHLTTASA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](C[NH3+])NC[C@]1(C)CCCCO1 1579477061 1170738376 /nfs/dbraw/zinc/73/83/76/1170738376.db2.gz XDTQOFYSOUXVGN-ZJUUUORDSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@H](C[NH3+])NC[C@@]1(C)CCCCO1 1579477060 1170738670 /nfs/dbraw/zinc/73/86/70/1170738670.db2.gz XDTQOFYSOUXVGN-NXEZZACHSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@@]12C[NH2+]C[C@@H]1CN([C@H]1CCOC1)C2 1579473769 1170738742 /nfs/dbraw/zinc/73/87/42/1170738742.db2.gz LTABASMPYXXHDE-VWYCJHECSA-N 1 3 196.294 0.317 20 0 ACADHO C[C@H]1C[C@@H](O)CN(C[C@@H]2CC[NH2+]C2)C1 1579495925 1170738993 /nfs/dbraw/zinc/73/89/93/1170738993.db2.gz INVMDHMYWHLOHJ-HBNTYKKESA-N 1 3 198.310 0.299 20 0 ACADHO C[C@H]1[C@@H](O)CCN1C[C@H]1CCC[NH2+]C1 1579508004 1170739115 /nfs/dbraw/zinc/73/91/15/1170739115.db2.gz SEZVBJBXEQHSBW-DCAQKATOSA-N 1 3 198.310 0.441 20 0 ACADHO [NH3+][C@]12CCC[C@@H]1CN([C@@H]1CCOC1)C2 1580157015 1170747618 /nfs/dbraw/zinc/74/76/18/1170747618.db2.gz CUNAZZNTNODWMD-MXWKQRLJSA-N 1 3 196.294 0.589 20 0 ACADHO [NH3+]CC1(CN[C@H]2CCOC2)CC1 1580243275 1170748174 /nfs/dbraw/zinc/74/81/74/1170748174.db2.gz AEUBINNDRXDHPD-QMMMGPOBSA-N 1 3 170.256 0.104 20 0 ACADHO NC[C@@]12CCCC[C@H]1C[N@@H+](CCO)C2 1580255870 1170748237 /nfs/dbraw/zinc/74/82/37/1170748237.db2.gz OLRCHRRKAPHIHR-WDEREUQCSA-N 1 3 198.310 0.430 20 0 ACADHO NC[C@@]12CCCC[C@H]1C[N@H+](CCO)C2 1580255870 1170748242 /nfs/dbraw/zinc/74/82/42/1170748242.db2.gz OLRCHRRKAPHIHR-WDEREUQCSA-N 1 3 198.310 0.430 20 0 ACADHO [NH3+][C@@H]1CC12CC(NCc1ccno1)C2 1580166029 1170748288 /nfs/dbraw/zinc/74/82/88/1170748288.db2.gz OJNGZMHVBPLETA-HDDMYIMNSA-N 1 3 193.250 0.644 20 0 ACADHO NCC1(C[NH2+][C@@H]2CCC[C@@H]2CO)CC1 1580244430 1170748319 /nfs/dbraw/zinc/74/83/19/1170748319.db2.gz WZFLRQIATXWBKI-NXEZZACHSA-N 1 3 198.310 0.476 20 0 ACADHO [NH3+][C@H]1C[C@H](N[C@H]2CCOC2)C12CCC2 1580163806 1170748445 /nfs/dbraw/zinc/74/84/45/1170748445.db2.gz CKGZORUORXVXNK-GUBZILKMSA-N 1 3 196.294 0.635 20 0 ACADHO NC[C@]12CCCC[C@H]1C[N@@H+](CCO)C2 1580255869 1170748501 /nfs/dbraw/zinc/74/85/01/1170748501.db2.gz OLRCHRRKAPHIHR-QWRGUYRKSA-N 1 3 198.310 0.430 20 0 ACADHO NC[C@]12CCCC[C@H]1C[N@H+](CCO)C2 1580255869 1170748510 /nfs/dbraw/zinc/74/85/10/1170748510.db2.gz OLRCHRRKAPHIHR-QWRGUYRKSA-N 1 3 198.310 0.430 20 0 ACADHO [NH3+][C@]12CCC[C@H]1CN([C@H]1CCOC1)C2 1580157014 1170748988 /nfs/dbraw/zinc/74/89/88/1170748988.db2.gz CUNAZZNTNODWMD-DCAQKATOSA-N 1 3 196.294 0.589 20 0 ACADHO [NH3+][C@H]1CC12CC(NCc1ccno1)C2 1580166030 1170749346 /nfs/dbraw/zinc/74/93/46/1170749346.db2.gz OJNGZMHVBPLETA-ZAJCDATESA-N 1 3 193.250 0.644 20 0 ACADHO [NH3+]CC1(CN2CC[C@@]3(O)C[C@H]3C2)CC1 1580244131 1170749422 /nfs/dbraw/zinc/74/94/22/1170749422.db2.gz PZYJUFJOGVRHJC-GXSJLCMTSA-N 1 3 196.294 0.182 20 0 ACADHO [NH3+]CC1CCN(CC2=NOCC2)CC1 1580265989 1170749445 /nfs/dbraw/zinc/74/94/45/1170749445.db2.gz UTNPYSSLMWLQJU-UHFFFAOYSA-N 1 3 197.282 0.433 20 0 ACADHO NC[C@@]12CCCC[C@@H]1C[N@@H+](CCO)C2 1580255867 1170749500 /nfs/dbraw/zinc/74/95/00/1170749500.db2.gz OLRCHRRKAPHIHR-GHMZBOCLSA-N 1 3 198.310 0.430 20 0 ACADHO NC[C@@]12CCCC[C@@H]1C[N@H+](CCO)C2 1580255867 1170749507 /nfs/dbraw/zinc/74/95/07/1170749507.db2.gz OLRCHRRKAPHIHR-GHMZBOCLSA-N 1 3 198.310 0.430 20 0 ACADHO [NH3+][C@]12CCC[C@@H]1CN([C@H]1CCOC1)C2 1580157016 1170749663 /nfs/dbraw/zinc/74/96/63/1170749663.db2.gz CUNAZZNTNODWMD-VWYCJHECSA-N 1 3 196.294 0.589 20 0 ACADHO [NH3+][C@@H]1CC12CC(NCc1ncc[nH]1)C2 1580165886 1170749826 /nfs/dbraw/zinc/74/98/26/1170749826.db2.gz NMXSEYROZWNMMW-CCNFQMFXSA-N 1 3 192.266 0.379 20 0 ACADHO NCC1(C[NH2+][C@@H]2CCC[C@H]2O)CCC1 1580243388 1170749897 /nfs/dbraw/zinc/74/98/97/1170749897.db2.gz DYJBYBDAAOBKBS-NXEZZACHSA-N 1 3 198.310 0.618 20 0 ACADHO NC[C@]12CCCC[C@@H]1C[N@@H+](CCO)C2 1580255868 1170750301 /nfs/dbraw/zinc/75/03/01/1170750301.db2.gz OLRCHRRKAPHIHR-MNOVXSKESA-N 1 3 198.310 0.430 20 0 ACADHO NC[C@]12CCCC[C@@H]1C[N@H+](CCO)C2 1580255868 1170750304 /nfs/dbraw/zinc/75/03/04/1170750304.db2.gz OLRCHRRKAPHIHR-MNOVXSKESA-N 1 3 198.310 0.430 20 0 ACADHO [NH3+][C@H]1C[C@@H](N[C@H]2CCOC2)C12CCC2 1580163807 1170750769 /nfs/dbraw/zinc/75/07/69/1170750769.db2.gz CKGZORUORXVXNK-LPEHRKFASA-N 1 3 196.294 0.635 20 0 ACADHO [NH3+][C@H]1CC12CC(NCc1ncc[nH]1)C2 1580165888 1170750878 /nfs/dbraw/zinc/75/08/78/1170750878.db2.gz NMXSEYROZWNMMW-ZCUBBSJVSA-N 1 3 192.266 0.379 20 0 ACADHO [NH3+][C@]12CCC[C@H]1CN([C@@H]1CCOC1)C2 1580157013 1170750948 /nfs/dbraw/zinc/75/09/48/1170750948.db2.gz CUNAZZNTNODWMD-AXFHLTTASA-N 1 3 196.294 0.589 20 0 ACADHO [NH3+]CC1CC(NCc2cnccn2)C1 1580256427 1170751021 /nfs/dbraw/zinc/75/10/21/1170751021.db2.gz UEGTXDAVLYYNOM-UHFFFAOYSA-N 1 3 192.266 0.304 20 0 ACADHO [NH3+][C@@H]1CCCC[C@H]1NC[C@H](O)C1CC1 1580372097 1170753201 /nfs/dbraw/zinc/75/32/01/1170753201.db2.gz VMOJZYYPUBYBDZ-MXWKQRLJSA-N 1 3 198.310 0.617 20 0 ACADHO [NH3+][C@@H]1CCCC[C@H]1NCC1(O)CCC1 1580372010 1170753447 /nfs/dbraw/zinc/75/34/47/1170753447.db2.gz LRHXHPCLKNPMMZ-NXEZZACHSA-N 1 3 198.310 0.761 20 0 ACADHO [NH3+][C@@H]1CC[C@H](CNCc2ccon2)C1 1580389762 1170754103 /nfs/dbraw/zinc/75/41/03/1170754103.db2.gz PDYNPNSTGOBTEA-DTWKUNHWSA-N 1 3 195.266 0.892 20 0 ACADHO [NH3+][C@@H]1CCCC[C@H]1NC[C@@H](O)C1CC1 1580372096 1170754458 /nfs/dbraw/zinc/75/44/58/1170754458.db2.gz VMOJZYYPUBYBDZ-GMTAPVOTSA-N 1 3 198.310 0.617 20 0 ACADHO [NH3+][C@@H]1CC[C@H](CNCc2cc[nH]n2)C1 1580389258 1170754770 /nfs/dbraw/zinc/75/47/70/1170754770.db2.gz FVXKMIYNXZXGIC-DTWKUNHWSA-N 1 3 194.282 0.627 20 0 ACADHO [NH3+][C@@H]1CC[C@H](CNCc2ncc[nH]2)C1 1580389776 1170755710 /nfs/dbraw/zinc/75/57/10/1170755710.db2.gz QFDBQHRYUGNZPW-DTWKUNHWSA-N 1 3 194.282 0.627 20 0 ACADHO [NH3+][C@H]1C[C@@H](N[C@@H]2CCCOC2)C1 1580423418 1170756170 /nfs/dbraw/zinc/75/61/70/1170756170.db2.gz ZDQFSCBPKVXXPK-HLTSFMKQSA-N 1 3 170.256 0.245 20 0 ACADHO N[C@H]1C[C@@H]([NH2+]C[C@H]2CCSC2)C1 1580422905 1170756301 /nfs/dbraw/zinc/75/63/01/1170756301.db2.gz HPSXYEDNUJKUEE-HLTSFMKQSA-N 1 3 186.324 0.819 20 0 ACADHO N[C@H]1C[C@H]([NH2+]C2CCOCC2)C1 1580430221 1170756373 /nfs/dbraw/zinc/75/63/73/1170756373.db2.gz HJMGEGXBIGMYST-XWEPSHTISA-N 1 3 170.256 0.245 20 0 ACADHO [NH3+][C@H]1C[C@@H](N[C@H]2CCCOC2)C1 1580423419 1170756538 /nfs/dbraw/zinc/75/65/38/1170756538.db2.gz ZDQFSCBPKVXXPK-XHNCKOQMSA-N 1 3 170.256 0.245 20 0 ACADHO [NH3+][C@H]1C[C@@H](NC[C@H]2CCC=CO2)C1 1580423115 1170756691 /nfs/dbraw/zinc/75/66/91/1170756691.db2.gz PMEJZVFWFBAMTL-KXUCPTDWSA-N 1 3 182.267 0.758 20 0 ACADHO N[C@H]1C[C@@H]([NH2+]CCC[C@@H]2CCO2)C1 1580423236 1170756723 /nfs/dbraw/zinc/75/67/23/1170756723.db2.gz VZJPHYWRDVXYPY-KXUCPTDWSA-N 1 3 184.283 0.635 20 0 ACADHO [NH3+][C@H]1C[C@H](N[C@H]2CCSC2)C1 1580430262 1170756751 /nfs/dbraw/zinc/75/67/51/1170756751.db2.gz JUKZVRQQCAXFJK-FXQIFTODSA-N 1 3 172.297 0.571 20 0 ACADHO [NH3+][C@H]1C[C@@H](N[C@@H]2COC3(CCC3)C2)C1 1580423373 1170757014 /nfs/dbraw/zinc/75/70/14/1170757014.db2.gz YFJWAWROTLZDRU-AEJSXWLSSA-N 1 3 196.294 0.777 20 0 ACADHO N[C@H]1C[C@@H]([NH2+][C@@H]2CCCOCC2)C1 1580423009 1170757030 /nfs/dbraw/zinc/75/70/30/1170757030.db2.gz LWRUBJLWUOZYLS-BBBLOLIVSA-N 1 3 184.283 0.635 20 0 ACADHO [NH3+][C@H]1C[C@H](NC[C@@H]2CCC=CO2)C1 1580430514 1170757157 /nfs/dbraw/zinc/75/71/57/1170757157.db2.gz PMEJZVFWFBAMTL-GUBZILKMSA-N 1 3 182.267 0.758 20 0 ACADHO N[C@H]1C[C@H]([NH2+][C@H]2C[C@@H]3COC[C@@H]32)C1 1580430225 1170757572 /nfs/dbraw/zinc/75/75/72/1170757572.db2.gz HMUQILVYKXPYIH-VFCFLDTKSA-N 1 3 182.267 0.101 20 0 ACADHO [NH3+][C@H]1C[C@H](N[C@H]2C[C@@H]3COC[C@@H]32)C1 1580430225 1170757580 /nfs/dbraw/zinc/75/75/80/1170757580.db2.gz HMUQILVYKXPYIH-VFCFLDTKSA-N 1 3 182.267 0.101 20 0 ACADHO N[C@H]1C[C@@H]([NH2+]C[C@@H]2CCSC2)C1 1580422906 1170757750 /nfs/dbraw/zinc/75/77/50/1170757750.db2.gz HPSXYEDNUJKUEE-XHNCKOQMSA-N 1 3 186.324 0.819 20 0 ACADHO N[C@H]1C[C@@H]([NH2+]CC[C@@H]2CCOC2)C1 1580423045 1170757977 /nfs/dbraw/zinc/75/79/77/1170757977.db2.gz NDOPKZUFAIZFNM-BBBLOLIVSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+][C@H]1C[C@H](N[C@@H]2CCSC2)C1 1580430261 1170758062 /nfs/dbraw/zinc/75/80/62/1170758062.db2.gz JUKZVRQQCAXFJK-BWZBUEFSSA-N 1 3 172.297 0.571 20 0 ACADHO N[C@H]1C[C@@H]([NH2+]CC[C@H]2CCOC2)C1 1580423046 1170758244 /nfs/dbraw/zinc/75/82/44/1170758244.db2.gz NDOPKZUFAIZFNM-LPEHRKFASA-N 1 3 184.283 0.492 20 0 ACADHO N[C@H]1C[C@@H]([NH2+]C2CCOCC2)C1 1580422899 1170758363 /nfs/dbraw/zinc/75/83/63/1170758363.db2.gz HJMGEGXBIGMYST-OTSSQURYSA-N 1 3 170.256 0.245 20 0 ACADHO [NH3+][C@H]1C[C@@H](N[C@H]2COC3(CCC3)C2)C1 1580423374 1170758391 /nfs/dbraw/zinc/75/83/91/1170758391.db2.gz YFJWAWROTLZDRU-KXUCPTDWSA-N 1 3 196.294 0.777 20 0 ACADHO N[C@H]1C[C@H]([NH2+][C@H]2CCCOCC2)C1 1580430432 1170758448 /nfs/dbraw/zinc/75/84/48/1170758448.db2.gz LWRUBJLWUOZYLS-GUBZILKMSA-N 1 3 184.283 0.635 20 0 ACADHO [NH3+][C@H]1C[C@@H](NC[C@@H]2CCC=CO2)C1 1580423114 1170758553 /nfs/dbraw/zinc/75/85/53/1170758553.db2.gz PMEJZVFWFBAMTL-AEJSXWLSSA-N 1 3 182.267 0.758 20 0 ACADHO N[C@H]1C[C@@H]([NH2+]C2CCSCC2)C1 1580423184 1170758727 /nfs/dbraw/zinc/75/87/27/1170758727.db2.gz SJUHBUYKRLOJSQ-OTSSQURYSA-N 1 3 186.324 0.961 20 0 ACADHO N[C@H]1C[C@H]([NH2+][C@@H]2CCCOCC2)C1 1580430433 1170759022 /nfs/dbraw/zinc/75/90/22/1170759022.db2.gz LWRUBJLWUOZYLS-OPRDCNLKSA-N 1 3 184.283 0.635 20 0 ACADHO N[C@H]1C[C@H]([NH2+]C2CCSCC2)C1 1580430622 1170759302 /nfs/dbraw/zinc/75/93/02/1170759302.db2.gz SJUHBUYKRLOJSQ-XWEPSHTISA-N 1 3 186.324 0.961 20 0 ACADHO N[C@H]1C[C@@H]([NH2+][C@H]2CCCOCC2)C1 1580423010 1170759477 /nfs/dbraw/zinc/75/94/77/1170759477.db2.gz LWRUBJLWUOZYLS-LPEHRKFASA-N 1 3 184.283 0.635 20 0 ACADHO N[C@H]1C[C@H]([NH2+][C@@H]2C[C@@H]3COC[C@@H]32)C1 1580430224 1170759512 /nfs/dbraw/zinc/75/95/12/1170759512.db2.gz HMUQILVYKXPYIH-GRDBIXFFSA-N 1 3 182.267 0.101 20 0 ACADHO [NH3+][C@H]1C[C@H](N[C@@H]2C[C@@H]3COC[C@@H]32)C1 1580430224 1170759517 /nfs/dbraw/zinc/75/95/17/1170759517.db2.gz HMUQILVYKXPYIH-GRDBIXFFSA-N 1 3 182.267 0.101 20 0 ACADHO [NH3+][C@H]1C[C@H](NC[C@H]2CCC=CO2)C1 1580430515 1170759550 /nfs/dbraw/zinc/75/95/50/1170759550.db2.gz PMEJZVFWFBAMTL-OPRDCNLKSA-N 1 3 182.267 0.758 20 0 ACADHO N[C@H]1C[C@@H]([NH2+]CCC[C@H]2CCO2)C1 1580423235 1170759577 /nfs/dbraw/zinc/75/95/77/1170759577.db2.gz VZJPHYWRDVXYPY-AEJSXWLSSA-N 1 3 184.283 0.635 20 0 ACADHO O[C@H]1C[C@@H](NC[C@@H]2CCC[NH2+]C2)C1 1580886021 1170763737 /nfs/dbraw/zinc/76/37/37/1170763737.db2.gz VJBXTCYESFCEKX-BBBLOLIVSA-N 1 3 184.283 0.099 20 0 ACADHO O[C@@]12CCN(C[C@H]3CC[NH2+]C3)C[C@@H]1C2 1580885501 1170764854 /nfs/dbraw/zinc/76/48/54/1170764854.db2.gz ANPYYGKFYVOMMK-GARJFASQSA-N 1 3 196.294 0.053 20 0 ACADHO O[C@@]12CCN(C[C@@H]3CC[NH2+]C3)C[C@@H]1C2 1580885502 1170765123 /nfs/dbraw/zinc/76/51/23/1170765123.db2.gz ANPYYGKFYVOMMK-OUAUKWLOSA-N 1 3 196.294 0.053 20 0 ACADHO O[C@@H]1CC[C@H]1N[C@@H]1CCC[NH2+]CC1 1580884844 1170765452 /nfs/dbraw/zinc/76/54/52/1170765452.db2.gz SGSLXPOOVFTFOO-OPRDCNLKSA-N 1 3 184.283 0.241 20 0 ACADHO O[C@@H]1CC[C@H]1N[C@H]1CCC[NH2+]CC1 1580884843 1170765473 /nfs/dbraw/zinc/76/54/73/1170765473.db2.gz SGSLXPOOVFTFOO-IVZWLZJFSA-N 1 3 184.283 0.241 20 0 ACADHO O[C@H]1C[C@H](NC[C@@H]2CCC[NH2+]C2)C1 1580886022 1170766714 /nfs/dbraw/zinc/76/67/14/1170766714.db2.gz VJBXTCYESFCEKX-OPRDCNLKSA-N 1 3 184.283 0.099 20 0 ACADHO CC[C@H](O)CN1CC[C@H](C[NH3+])C1 50249315 571673430 /nfs/dbraw/zinc/67/34/30/571673430.db2.gz DTDLQKIZICFCSQ-BDAKNGLRSA-N 1 3 172.272 0.038 20 0 ACADHO CC[C@H](O)C[N@@H+]1CC[C@H](CN)C1 50249315 571673422 /nfs/dbraw/zinc/67/34/22/571673422.db2.gz DTDLQKIZICFCSQ-BDAKNGLRSA-N 1 3 172.272 0.038 20 0 ACADHO CC[C@H](O)C[N@H+]1CC[C@H](CN)C1 50249315 571673426 /nfs/dbraw/zinc/67/34/26/571673426.db2.gz DTDLQKIZICFCSQ-BDAKNGLRSA-N 1 3 172.272 0.038 20 0 ACADHO COC[C@H](C)N1CCC[C@H](C[NH3+])C1 53199507 571683995 /nfs/dbraw/zinc/68/39/95/571683995.db2.gz YDIRWPMWUUTRGO-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO CC[C@H](O)CN1CC[C@H](C[NH2+]C)C1 70800063 571756067 /nfs/dbraw/zinc/75/60/67/571756067.db2.gz JNZOQCDNTMYKBS-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO CNCC(=O)Nc1ccc(C[NH3+])cc1 169809515 571829224 /nfs/dbraw/zinc/82/92/24/571829224.db2.gz LNGZUIWJPPCFFA-UHFFFAOYSA-N 1 3 193.250 0.303 20 0 ACADHO CNCC(=O)Nc1cccc(C[NH3+])c1 169809510 571830360 /nfs/dbraw/zinc/83/03/60/571830360.db2.gz FZFFSGVFHRPXNG-UHFFFAOYSA-N 1 3 193.250 0.303 20 0 ACADHO CC[C@@H]1CN(C[C@H](C)O)CC[C@@H]1[NH3+] 233914235 571845888 /nfs/dbraw/zinc/84/58/88/571845888.db2.gz JBVZMUWQLMOLHD-AEJSXWLSSA-N 1 3 186.299 0.426 20 0 ACADHO CCOCCN1CCC[C@@H](C[NH3+])C1 35359014 571864247 /nfs/dbraw/zinc/86/42/47/571864247.db2.gz MAZZSFSQWNZTCP-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO CCN1CCC[C@H]([NH2+][C@H](C)CN)C1 300026765 571880826 /nfs/dbraw/zinc/88/08/26/571880826.db2.gz ZVRAUCWEIJFPGJ-ZJUUUORDSA-N 1 3 185.315 0.408 20 0 ACADHO CCN1CCC[C@@H]([NH2+][C@H](C)CN)C1 300026762 571882656 /nfs/dbraw/zinc/88/26/56/571882656.db2.gz ZVRAUCWEIJFPGJ-NXEZZACHSA-N 1 3 185.315 0.408 20 0 ACADHO COC1CC(NC[C@@H]2C[NH2+]C[C@H]2C)C1 234690392 571888863 /nfs/dbraw/zinc/88/88/63/571888863.db2.gz BOIZPKXAIUUKBY-MFQSTILNSA-N 1 3 198.310 0.609 20 0 ACADHO C[C@@H]1CN2C(=N1)N=CC1=C2CC[NH2+]C1 235422238 571897534 /nfs/dbraw/zinc/89/75/34/571897534.db2.gz CJMMDEDMBZAQQB-SSDOTTSWSA-N 1 3 190.250 0.378 20 0 ACADHO CO[C@H](C)CNC[C@@H]1C[NH2+]C[C@H]1C 234772596 571945020 /nfs/dbraw/zinc/94/50/20/571945020.db2.gz NVUGSSGPGQRDPE-BBBLOLIVSA-N 1 3 186.299 0.466 20 0 ACADHO C1CNC[C@H]2CC[NH2+][C@H]2C1 24513609 571957351 /nfs/dbraw/zinc/95/73/51/571957351.db2.gz LPAKUXRRKUCBNS-SFYZADRCSA-N 1 3 140.230 0.348 20 0 ACADHO C1CNC[C@@H]2CC[NH2+][C@H]2C1 24513605 571958118 /nfs/dbraw/zinc/95/81/18/571958118.db2.gz LPAKUXRRKUCBNS-YUMQZZPRSA-N 1 3 140.230 0.348 20 0 ACADHO C1CNC[C@H]2CC[NH2+][C@@H]2C1 24513602 571958324 /nfs/dbraw/zinc/95/83/24/571958324.db2.gz LPAKUXRRKUCBNS-HTQZYQBOSA-N 1 3 140.230 0.348 20 0 ACADHO C1CNC[C@@H]2CC[NH2+][C@@H]2C1 24513599 571958543 /nfs/dbraw/zinc/95/85/43/571958543.db2.gz LPAKUXRRKUCBNS-JGVFFNPUSA-N 1 3 140.230 0.348 20 0 ACADHO FC[C@H]1CCN(C[C@H]2CC[NH2+]C2)C1 711420154 571963511 /nfs/dbraw/zinc/96/35/11/571963511.db2.gz WPFHPNPXGMRNAH-ZJUUUORDSA-N 1 3 186.274 0.887 20 0 ACADHO CCOCCN1CCC[C@H](C[NH3+])C1 35359013 572022113 /nfs/dbraw/zinc/02/21/13/572022113.db2.gz MAZZSFSQWNZTCP-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO C[N@H+](CCCN)C[C@@H]1CCCOC1 82544197 572047971 /nfs/dbraw/zinc/04/79/71/572047971.db2.gz UAESJFNYBXHRFM-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO C[N@@H+](CCCN)C[C@@H]1CCCOC1 82544197 572047973 /nfs/dbraw/zinc/04/79/73/572047973.db2.gz UAESJFNYBXHRFM-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO CN(CCC[NH3+])C[C@@H]1CCCOC1 82544197 572047975 /nfs/dbraw/zinc/04/79/75/572047975.db2.gz UAESJFNYBXHRFM-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO C[N@H+](CCCN)C[C@H]1CCCOC1 82544198 572048816 /nfs/dbraw/zinc/04/88/16/572048816.db2.gz UAESJFNYBXHRFM-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO C[N@@H+](CCCN)C[C@H]1CCCOC1 82544198 572048818 /nfs/dbraw/zinc/04/88/18/572048818.db2.gz UAESJFNYBXHRFM-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO CN(CCC[NH3+])C[C@H]1CCCOC1 82544198 572048821 /nfs/dbraw/zinc/04/88/21/572048821.db2.gz UAESJFNYBXHRFM-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO CN(C)CCN(C)C[C@@H]1CCC[NH2+]C1 82541689 572051813 /nfs/dbraw/zinc/05/18/13/572051813.db2.gz NKCUVKDFXJUMPM-LLVKDONJSA-N 1 3 199.342 0.479 20 0 ACADHO C[N@H+](CCOC1CC1)C1CCNCC1 711746984 572103933 /nfs/dbraw/zinc/10/39/33/572103933.db2.gz XRTRADGTLQDEKP-UHFFFAOYSA-N 1 3 198.310 0.849 20 0 ACADHO C[N@@H+](CCOC1CC1)C1CCNCC1 711746984 572103935 /nfs/dbraw/zinc/10/39/35/572103935.db2.gz XRTRADGTLQDEKP-UHFFFAOYSA-N 1 3 198.310 0.849 20 0 ACADHO CC[N@H+](CCCO)C1CCNCC1 37469519 572131960 /nfs/dbraw/zinc/13/19/60/572131960.db2.gz LDHFWASBPGPRTL-UHFFFAOYSA-N 1 3 186.299 0.443 20 0 ACADHO CC[N@@H+](CCCO)C1CCNCC1 37469519 572131963 /nfs/dbraw/zinc/13/19/63/572131963.db2.gz LDHFWASBPGPRTL-UHFFFAOYSA-N 1 3 186.299 0.443 20 0 ACADHO CCN(CCCO)C1CC[NH2+]CC1 37469519 572131964 /nfs/dbraw/zinc/13/19/64/572131964.db2.gz LDHFWASBPGPRTL-UHFFFAOYSA-N 1 3 186.299 0.443 20 0 ACADHO C[C@H](O)C[N@@H+]1CCCC[C@@H]1CCN 69720950 572145779 /nfs/dbraw/zinc/14/57/79/572145779.db2.gz NIIGAZDYYGTKOF-VHSXEESVSA-N 1 3 186.299 0.571 20 0 ACADHO C[C@H](O)C[N@H+]1CCCC[C@@H]1CCN 69720950 572145780 /nfs/dbraw/zinc/14/57/80/572145780.db2.gz NIIGAZDYYGTKOF-VHSXEESVSA-N 1 3 186.299 0.571 20 0 ACADHO C[C@H](O)CN1CCCC[C@@H]1CC[NH3+] 69720950 572145782 /nfs/dbraw/zinc/14/57/82/572145782.db2.gz NIIGAZDYYGTKOF-VHSXEESVSA-N 1 3 186.299 0.571 20 0 ACADHO C[C@@H](O)C[N@@H+]1CCCC[C@@H]1CCN 69720953 572146027 /nfs/dbraw/zinc/14/60/27/572146027.db2.gz NIIGAZDYYGTKOF-NXEZZACHSA-N 1 3 186.299 0.571 20 0 ACADHO C[C@@H](O)C[N@H+]1CCCC[C@@H]1CCN 69720953 572146031 /nfs/dbraw/zinc/14/60/31/572146031.db2.gz NIIGAZDYYGTKOF-NXEZZACHSA-N 1 3 186.299 0.571 20 0 ACADHO C[C@@H](O)CN1CCCC[C@@H]1CC[NH3+] 69720953 572146035 /nfs/dbraw/zinc/14/60/35/572146035.db2.gz NIIGAZDYYGTKOF-NXEZZACHSA-N 1 3 186.299 0.571 20 0 ACADHO CCC[N@H+](CCO)C1CCNCC1 37653864 572170649 /nfs/dbraw/zinc/17/06/49/572170649.db2.gz PTEJMADXLRAWFD-UHFFFAOYSA-N 1 3 186.299 0.443 20 0 ACADHO CCC[N@@H+](CCO)C1CCNCC1 37653864 572170652 /nfs/dbraw/zinc/17/06/52/572170652.db2.gz PTEJMADXLRAWFD-UHFFFAOYSA-N 1 3 186.299 0.443 20 0 ACADHO CCCN(CCO)C1CC[NH2+]CC1 37653864 572170654 /nfs/dbraw/zinc/17/06/54/572170654.db2.gz PTEJMADXLRAWFD-UHFFFAOYSA-N 1 3 186.299 0.443 20 0 ACADHO CC[C@H](O)CN(C)C1CC[NH2+]CC1 37689206 572174527 /nfs/dbraw/zinc/17/45/27/572174527.db2.gz SDFVMLCMJWQNHR-JTQLQIEISA-N 1 3 186.299 0.441 20 0 ACADHO CC[C@H](O)C[N@H+](C)C1CCNCC1 37689206 572174530 /nfs/dbraw/zinc/17/45/30/572174530.db2.gz SDFVMLCMJWQNHR-JTQLQIEISA-N 1 3 186.299 0.441 20 0 ACADHO CC[C@H](O)C[N@@H+](C)C1CCNCC1 37689206 572174534 /nfs/dbraw/zinc/17/45/34/572174534.db2.gz SDFVMLCMJWQNHR-JTQLQIEISA-N 1 3 186.299 0.441 20 0 ACADHO CCN1CC[C@H](C[NH2+]C[C@@H](C)O)C1 37687925 572175304 /nfs/dbraw/zinc/17/53/04/572175304.db2.gz HNEGQDPUVZRTDU-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@@H+]1CC[C@H](CNC[C@@H](C)O)C1 37687925 572175306 /nfs/dbraw/zinc/17/53/06/572175306.db2.gz HNEGQDPUVZRTDU-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@H+]1CC[C@H](CNC[C@@H](C)O)C1 37687925 572175309 /nfs/dbraw/zinc/17/53/09/572175309.db2.gz HNEGQDPUVZRTDU-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO CCN1CC[C@@H](C[NH2+]C[C@@H](C)O)C1 37687926 572176402 /nfs/dbraw/zinc/17/64/02/572176402.db2.gz HNEGQDPUVZRTDU-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@@H+]1CC[C@@H](CNC[C@@H](C)O)C1 37687926 572176404 /nfs/dbraw/zinc/17/64/04/572176404.db2.gz HNEGQDPUVZRTDU-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@H+]1CC[C@@H](CNC[C@@H](C)O)C1 37687926 572176405 /nfs/dbraw/zinc/17/64/05/572176405.db2.gz HNEGQDPUVZRTDU-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO C[C@H](O)CNC1C[C@@H]2CC[C@H](C1)[N@@H+]2C 35601443 572177983 /nfs/dbraw/zinc/17/79/83/572177983.db2.gz LRCPEKZMONCWRC-OFLUOSHYSA-N 1 3 198.310 0.582 20 0 ACADHO C[C@H](O)CNC1C[C@@H]2CC[C@H](C1)[N@H+]2C 35601443 572177985 /nfs/dbraw/zinc/17/79/85/572177985.db2.gz LRCPEKZMONCWRC-OFLUOSHYSA-N 1 3 198.310 0.582 20 0 ACADHO C[C@@H](CO)NC1C[C@@H]2CC[C@H](C1)[N@@H+]2C 35602199 572178559 /nfs/dbraw/zinc/17/85/59/572178559.db2.gz JSKIAXXZHMNDDZ-OFLUOSHYSA-N 1 3 198.310 0.582 20 0 ACADHO C[C@@H](CO)NC1C[C@@H]2CC[C@H](C1)[N@H+]2C 35602199 572178563 /nfs/dbraw/zinc/17/85/63/572178563.db2.gz JSKIAXXZHMNDDZ-OFLUOSHYSA-N 1 3 198.310 0.582 20 0 ACADHO C[C@H](CO)NC1C[C@@H]2CC[C@H](C1)[N@@H+]2C 35602200 572179344 /nfs/dbraw/zinc/17/93/44/572179344.db2.gz JSKIAXXZHMNDDZ-UBJLHIIHSA-N 1 3 198.310 0.582 20 0 ACADHO C[C@H](CO)NC1C[C@@H]2CC[C@H](C1)[N@H+]2C 35602200 572179345 /nfs/dbraw/zinc/17/93/45/572179345.db2.gz JSKIAXXZHMNDDZ-UBJLHIIHSA-N 1 3 198.310 0.582 20 0 ACADHO Cn1nccc1CNCCCC[NH3+] 37715369 572182464 /nfs/dbraw/zinc/18/24/64/572182464.db2.gz PUADOUAJMIELCJ-UHFFFAOYSA-N 1 3 182.271 0.249 20 0 ACADHO COCCC[N@@H+]1CCC[C@@H](CN)C1 37753906 572186486 /nfs/dbraw/zinc/18/64/86/572186486.db2.gz RQJZFUAIBRVVRB-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO COCCC[N@H+]1CCC[C@@H](CN)C1 37753906 572186491 /nfs/dbraw/zinc/18/64/91/572186491.db2.gz RQJZFUAIBRVVRB-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO COCCCN1CCC[C@@H](C[NH3+])C1 37753906 572186481 /nfs/dbraw/zinc/18/64/81/572186481.db2.gz RQJZFUAIBRVVRB-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO COCCCN1CCC[C@H](C[NH3+])C1 37753905 572188031 /nfs/dbraw/zinc/18/80/31/572188031.db2.gz RQJZFUAIBRVVRB-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO COCCC[N@@H+]1CCC[C@H](CN)C1 37753905 572188032 /nfs/dbraw/zinc/18/80/32/572188032.db2.gz RQJZFUAIBRVVRB-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO COCCC[N@H+]1CCC[C@H](CN)C1 37753905 572188034 /nfs/dbraw/zinc/18/80/34/572188034.db2.gz RQJZFUAIBRVVRB-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO C[C@@H](O)CNCC(C)(C)C[NH+](C)C 37687746 572207178 /nfs/dbraw/zinc/20/71/78/572207178.db2.gz YVEXWYUIHIFXBL-SECBINFHSA-N 1 3 188.315 0.545 20 0 ACADHO C[C@H](O)CNCC(C)(C)C[NH+](C)C 37687745 572207859 /nfs/dbraw/zinc/20/78/59/572207859.db2.gz YVEXWYUIHIFXBL-VIFPVBQESA-N 1 3 188.315 0.545 20 0 ACADHO CC[C@H](O)CN1CCC[C@H](C[NH3+])C1 44531501 572243317 /nfs/dbraw/zinc/24/33/17/572243317.db2.gz BZEPGCMMFUDYSV-ZJUUUORDSA-N 1 3 186.299 0.428 20 0 ACADHO CC[C@H](O)C[N@@H+]1CCC[C@H](CN)C1 44531501 572243318 /nfs/dbraw/zinc/24/33/18/572243318.db2.gz BZEPGCMMFUDYSV-ZJUUUORDSA-N 1 3 186.299 0.428 20 0 ACADHO CC[C@H](O)C[N@H+]1CCC[C@H](CN)C1 44531501 572243319 /nfs/dbraw/zinc/24/33/19/572243319.db2.gz BZEPGCMMFUDYSV-ZJUUUORDSA-N 1 3 186.299 0.428 20 0 ACADHO CO[C@@H]1CC[C@H](N[C@@H]2CCC[NH2+]C2)C1 234965770 572327632 /nfs/dbraw/zinc/32/76/32/572327632.db2.gz QVXVORIPJFYRDQ-HBNTYKKESA-N 1 3 198.310 0.896 20 0 ACADHO NCCC[NH2+]CC1(O)CCCC1 83587106 572330080 /nfs/dbraw/zinc/33/00/80/572330080.db2.gz HZTYOTUDGUSDSO-UHFFFAOYSA-N 1 3 172.272 0.230 20 0 ACADHO C[C@@H](O)[C@@H](C)[N@H+](C)CC(C)(C)CN 87141113 572377645 /nfs/dbraw/zinc/37/76/45/572377645.db2.gz CMUUQDPMCATOBO-RKDXNWHRSA-N 1 3 188.315 0.672 20 0 ACADHO C[C@@H](O)[C@@H](C)[N@@H+](C)CC(C)(C)CN 87141113 572377647 /nfs/dbraw/zinc/37/76/47/572377647.db2.gz CMUUQDPMCATOBO-RKDXNWHRSA-N 1 3 188.315 0.672 20 0 ACADHO C[C@@H]([C@@H](C)O)[N@H+](C)CC(C)(C)CN 87141110 572377972 /nfs/dbraw/zinc/37/79/72/572377972.db2.gz CMUUQDPMCATOBO-DTWKUNHWSA-N 1 3 188.315 0.672 20 0 ACADHO C[C@@H]([C@@H](C)O)[N@@H+](C)CC(C)(C)CN 87141110 572377980 /nfs/dbraw/zinc/37/79/80/572377980.db2.gz CMUUQDPMCATOBO-DTWKUNHWSA-N 1 3 188.315 0.672 20 0 ACADHO C[C@H](O)[C@@H](C)[N@H+](C)CC(C)(C)CN 87141120 572378152 /nfs/dbraw/zinc/37/81/52/572378152.db2.gz CMUUQDPMCATOBO-BDAKNGLRSA-N 1 3 188.315 0.672 20 0 ACADHO C[C@H](O)[C@@H](C)[N@@H+](C)CC(C)(C)CN 87141120 572378157 /nfs/dbraw/zinc/37/81/57/572378157.db2.gz CMUUQDPMCATOBO-BDAKNGLRSA-N 1 3 188.315 0.672 20 0 ACADHO C[C@H](O)[C@H](C)[N@H+](C)CC(C)(C)CN 87141117 572379006 /nfs/dbraw/zinc/37/90/06/572379006.db2.gz CMUUQDPMCATOBO-IUCAKERBSA-N 1 3 188.315 0.672 20 0 ACADHO C[C@H](O)[C@H](C)[N@@H+](C)CC(C)(C)CN 87141117 572379007 /nfs/dbraw/zinc/37/90/07/572379007.db2.gz CMUUQDPMCATOBO-IUCAKERBSA-N 1 3 188.315 0.672 20 0 ACADHO [NH3+]C[C@@H](NCCO)C1CCCCC1 83758168 572394237 /nfs/dbraw/zinc/39/42/37/572394237.db2.gz PCBQONWSUVLBQW-SNVBAGLBSA-N 1 3 186.299 0.476 20 0 ACADHO [NH3+]C[C@H](NCCO)C1CCCCC1 83758169 572398057 /nfs/dbraw/zinc/39/80/57/572398057.db2.gz PCBQONWSUVLBQW-JTQLQIEISA-N 1 3 186.299 0.476 20 0 ACADHO C[C@H](O)CN1CCC[C@H](C[NH3+])C1 44531505 572440665 /nfs/dbraw/zinc/44/06/65/572440665.db2.gz KGCWFZQGOZYCSL-DTWKUNHWSA-N 1 3 172.272 0.038 20 0 ACADHO C=C/C=C\CC[N@@H+](C)C[C@H](O)CN 713716047 572480873 /nfs/dbraw/zinc/48/08/73/572480873.db2.gz HDSYOPKSZWNQCN-UMCURTJPSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C\CC[N@H+](C)C[C@H](O)CN 713716047 572480877 /nfs/dbraw/zinc/48/08/77/572480877.db2.gz HDSYOPKSZWNQCN-UMCURTJPSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C\CCN(C)C[C@H](O)C[NH3+] 713716047 572480882 /nfs/dbraw/zinc/48/08/82/572480882.db2.gz HDSYOPKSZWNQCN-UMCURTJPSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C/CC[N@@H+](C)C[C@H](O)CN 713716044 572481854 /nfs/dbraw/zinc/48/18/54/572481854.db2.gz HDSYOPKSZWNQCN-ORAHPGNNSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C/CC[N@H+](C)C[C@H](O)CN 713716044 572481859 /nfs/dbraw/zinc/48/18/59/572481859.db2.gz HDSYOPKSZWNQCN-ORAHPGNNSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C/CCN(C)C[C@H](O)C[NH3+] 713716044 572481861 /nfs/dbraw/zinc/48/18/61/572481861.db2.gz HDSYOPKSZWNQCN-ORAHPGNNSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C\CC[N@@H+](C)C[C@@H](O)CN 713716039 572483756 /nfs/dbraw/zinc/48/37/56/572483756.db2.gz HDSYOPKSZWNQCN-LWTINBJPSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C\CC[N@H+](C)C[C@@H](O)CN 713716039 572483761 /nfs/dbraw/zinc/48/37/61/572483761.db2.gz HDSYOPKSZWNQCN-LWTINBJPSA-N 1 3 184.283 0.370 20 0 ACADHO C=C/C=C\CCN(C)C[C@@H](O)C[NH3+] 713716039 572483762 /nfs/dbraw/zinc/48/37/62/572483762.db2.gz HDSYOPKSZWNQCN-LWTINBJPSA-N 1 3 184.283 0.370 20 0 ACADHO C[C@@H](C[NH3+])N[C@H]1CCCN(C)C1 235099599 572498372 /nfs/dbraw/zinc/49/83/72/572498372.db2.gz NYCDDHHWYXUDNX-IUCAKERBSA-N 1 3 171.288 0.017 20 0 ACADHO C[NH2+]CCCN(C)[C@@H](C)[C@H](C)O 87472763 572504962 /nfs/dbraw/zinc/50/49/62/572504962.db2.gz URVMGERTCBFBKL-IUCAKERBSA-N 1 3 174.288 0.297 20 0 ACADHO C[NH2+]CCCN(C)[C@H](C)[C@H](C)O 87472764 572506151 /nfs/dbraw/zinc/50/61/51/572506151.db2.gz URVMGERTCBFBKL-BDAKNGLRSA-N 1 3 174.288 0.297 20 0 ACADHO C[NH2+]CCCN(C)[C@@H](C)[C@@H](C)O 87472761 572507807 /nfs/dbraw/zinc/50/78/07/572507807.db2.gz URVMGERTCBFBKL-DTWKUNHWSA-N 1 3 174.288 0.297 20 0 ACADHO C[NH2+]CCCN(C)[C@H](C)[C@@H](C)O 87472762 572508948 /nfs/dbraw/zinc/50/89/48/572508948.db2.gz URVMGERTCBFBKL-RKDXNWHRSA-N 1 3 174.288 0.297 20 0 ACADHO C[C@@H](C[NH3+])N[C@@H]1CCCN(C)C1 235147848 572549066 /nfs/dbraw/zinc/54/90/66/572549066.db2.gz NYCDDHHWYXUDNX-DTWKUNHWSA-N 1 3 171.288 0.017 20 0 ACADHO C[C@H]([NH3+])[C@@H]1CCCN([C@@H]2CCOC2)C1 70074528 572634907 /nfs/dbraw/zinc/63/49/07/572634907.db2.gz LYWSLKLWLYBPIX-HBNTYKKESA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]([NH3+])[C@H]1CCCN([C@@H]2CCOC2)C1 70074530 572635509 /nfs/dbraw/zinc/63/55/09/572635509.db2.gz LYWSLKLWLYBPIX-GARJFASQSA-N 1 3 198.310 0.835 20 0 ACADHO COC[C@H](C)NC[C@@H]1CCC[NH2+]C1 87645977 572638798 /nfs/dbraw/zinc/63/87/98/572638798.db2.gz KMMMTCORQGVRES-VHSXEESVSA-N 1 3 186.299 0.611 20 0 ACADHO COC[C@H](C)[NH2+]C[C@@H]1CCCNC1 87645977 572638801 /nfs/dbraw/zinc/63/88/01/572638801.db2.gz KMMMTCORQGVRES-VHSXEESVSA-N 1 3 186.299 0.611 20 0 ACADHO CC(C)[C@H](CO)NC1CC([NH3+])C1 87652145 572640092 /nfs/dbraw/zinc/64/00/92/572640092.db2.gz VVVAQMPWWKBQJG-HACHORDNSA-N 1 3 172.272 0.083 20 0 ACADHO CC(C)[C@H](CO)[NH2+]C1CC(N)C1 87652145 572640095 /nfs/dbraw/zinc/64/00/95/572640095.db2.gz VVVAQMPWWKBQJG-HACHORDNSA-N 1 3 172.272 0.083 20 0 ACADHO CC[C@@H](CO)NC[C@@H]1CCC[NH2+]C1 87646219 572640215 /nfs/dbraw/zinc/64/02/15/572640215.db2.gz NIWNKWSRBPTXTN-ZJUUUORDSA-N 1 3 186.299 0.347 20 0 ACADHO CC[C@@H](CO)[NH2+]C[C@@H]1CCCNC1 87646219 572640219 /nfs/dbraw/zinc/64/02/19/572640219.db2.gz NIWNKWSRBPTXTN-ZJUUUORDSA-N 1 3 186.299 0.347 20 0 ACADHO CSCCNC[C@@H]1CCC[NH2+]C1 87647262 572643381 /nfs/dbraw/zinc/64/33/81/572643381.db2.gz NQWLUEBVTKVNBK-SECBINFHSA-N 1 3 188.340 0.939 20 0 ACADHO CSCC[NH2+]C[C@@H]1CCCNC1 87647262 572643385 /nfs/dbraw/zinc/64/33/85/572643385.db2.gz NQWLUEBVTKVNBK-SECBINFHSA-N 1 3 188.340 0.939 20 0 ACADHO O[C@H](CNC[C@@H]1CCC[NH2+]C1)C1CC1 87647198 572643532 /nfs/dbraw/zinc/64/35/32/572643532.db2.gz YQVUIFABMOQHTJ-MWLCHTKSSA-N 1 3 198.310 0.347 20 0 ACADHO O[C@H](C[NH2+]C[C@@H]1CCCNC1)C1CC1 87647198 572643538 /nfs/dbraw/zinc/64/35/38/572643538.db2.gz YQVUIFABMOQHTJ-MWLCHTKSSA-N 1 3 198.310 0.347 20 0 ACADHO O[C@@H](CNC[C@@H]1CCC[NH2+]C1)C1CC1 87647195 572645538 /nfs/dbraw/zinc/64/55/38/572645538.db2.gz YQVUIFABMOQHTJ-KOLCDFICSA-N 1 3 198.310 0.347 20 0 ACADHO O[C@@H](C[NH2+]C[C@@H]1CCCNC1)C1CC1 87647195 572645541 /nfs/dbraw/zinc/64/55/41/572645541.db2.gz YQVUIFABMOQHTJ-KOLCDFICSA-N 1 3 198.310 0.347 20 0 ACADHO NC1CC([NH2+]CC[C@@H]2CCOC2)C1 236167385 572687610 /nfs/dbraw/zinc/68/76/10/572687610.db2.gz NDOPKZUFAIZFNM-XNWIYYODSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+]C1CC(NCC[C@@H]2CCOC2)C1 236167385 572687613 /nfs/dbraw/zinc/68/76/13/572687613.db2.gz NDOPKZUFAIZFNM-XNWIYYODSA-N 1 3 184.283 0.492 20 0 ACADHO NC1CC([NH2+]CC[C@H]2CCOC2)C1 236167479 572688624 /nfs/dbraw/zinc/68/86/24/572688624.db2.gz NDOPKZUFAIZFNM-IDKOKCKLSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+]C1CC(NCC[C@H]2CCOC2)C1 236167479 572688628 /nfs/dbraw/zinc/68/86/28/572688628.db2.gz NDOPKZUFAIZFNM-IDKOKCKLSA-N 1 3 184.283 0.492 20 0 ACADHO C[NH+]1CCC(CNCCF)CC1 87774994 572710961 /nfs/dbraw/zinc/71/09/61/572710961.db2.gz OSBGVOKXHBIVOF-UHFFFAOYSA-N 1 3 174.263 0.887 20 0 ACADHO C[NH2+]CC1CCN(CCF)CC1 87775810 572712075 /nfs/dbraw/zinc/71/20/75/572712075.db2.gz UQOBCKNFMJAGOU-UHFFFAOYSA-N 1 3 174.263 0.887 20 0 ACADHO CN(CCF)CC1CC[NH2+]CC1 87776683 572712121 /nfs/dbraw/zinc/71/21/21/572712121.db2.gz ATNGYSYNFDHEGI-UHFFFAOYSA-N 1 3 174.263 0.887 20 0 ACADHO C[C@H]([NH3+])CN1CCN(C(C)(C)C)CC1 48927497 572717198 /nfs/dbraw/zinc/71/71/98/572717198.db2.gz JJOJGOIQVRCZMS-JTQLQIEISA-N 1 3 199.342 0.750 20 0 ACADHO [NH3+]CCCN[C@@H]1CCO[C@H]1C1CC1 236212132 572758751 /nfs/dbraw/zinc/75/87/51/572758751.db2.gz QIPMXPIMNSAEBL-ZJUUUORDSA-N 1 3 184.283 0.492 20 0 ACADHO NCCC[NH2+][C@@H]1CCO[C@H]1C1CC1 236212132 572758753 /nfs/dbraw/zinc/75/87/53/572758753.db2.gz QIPMXPIMNSAEBL-ZJUUUORDSA-N 1 3 184.283 0.492 20 0 ACADHO C[C@@H](O)CNC[C@@H](C)C[NH+](C)C 308131543 572787460 /nfs/dbraw/zinc/78/74/60/572787460.db2.gz XUYNAWOUNJGRBO-RKDXNWHRSA-N 1 3 174.288 0.155 20 0 ACADHO C[C@@H](CNC[C@@H](C)O)C[NH+](C)C 308131542 572787571 /nfs/dbraw/zinc/78/75/71/572787571.db2.gz XUYNAWOUNJGRBO-DTWKUNHWSA-N 1 3 174.288 0.155 20 0 ACADHO C[C@H]1CCCN(CCNC(N)=[NH2+])C1 71499587 572837607 /nfs/dbraw/zinc/83/76/07/572837607.db2.gz SKBJZNSJQKWUTB-QMMMGPOBSA-N 1 3 184.287 0.201 20 0 ACADHO C[C@@H]1CCCN(CCNC(N)=[NH2+])C1 71499586 572838147 /nfs/dbraw/zinc/83/81/47/572838147.db2.gz SKBJZNSJQKWUTB-MRVPVSSYSA-N 1 3 184.287 0.201 20 0 ACADHO COCC(C)(C)C[NH2+]C1CC(N)C1 308144564 572848512 /nfs/dbraw/zinc/84/85/12/572848512.db2.gz NDYYIUBBXKNTPH-UHFFFAOYSA-N 1 3 186.299 0.738 20 0 ACADHO COCC(C)(C)CNC1CC([NH3+])C1 308144564 572848516 /nfs/dbraw/zinc/84/85/16/572848516.db2.gz NDYYIUBBXKNTPH-UHFFFAOYSA-N 1 3 186.299 0.738 20 0 ACADHO CO[C@H]1CCN(C[C@@H]2C[NH2+]C[C@H]2C)C1 234880145 572855570 /nfs/dbraw/zinc/85/55/70/572855570.db2.gz FVVVKONQEIFHMF-VWYCJHECSA-N 1 3 198.310 0.563 20 0 ACADHO CNC[C@@H](C)C[NH2+]CC1CC1 86070493 572865679 /nfs/dbraw/zinc/86/56/79/572865679.db2.gz ACLIAUKLGIDEBD-MRVPVSSYSA-N 1 3 156.273 0.842 20 0 ACADHO CNC[C@H](C)C[NH2+]CC1CC1 86070491 572866241 /nfs/dbraw/zinc/86/62/41/572866241.db2.gz ACLIAUKLGIDEBD-QMMMGPOBSA-N 1 3 156.273 0.842 20 0 ACADHO CC(C)[C@H](CO)[NH2+]C1CCNCC1 86121561 572868915 /nfs/dbraw/zinc/86/89/15/572868915.db2.gz JPWOITFXQDJSQB-JTQLQIEISA-N 1 3 186.299 0.345 20 0 ACADHO CC(C)[C@H](CO)NC1CC[NH2+]CC1 86121561 572868917 /nfs/dbraw/zinc/86/89/17/572868917.db2.gz JPWOITFXQDJSQB-JTQLQIEISA-N 1 3 186.299 0.345 20 0 ACADHO CO[C@@H]1CC[C@@H](N[C@@H]2CCC[NH2+]C2)C1 234887830 572896048 /nfs/dbraw/zinc/89/60/48/572896048.db2.gz QVXVORIPJFYRDQ-GMTAPVOTSA-N 1 3 198.310 0.896 20 0 ACADHO OCC[N@@H+](C1CCNCC1)C1CC1 86432267 572938155 /nfs/dbraw/zinc/93/81/55/572938155.db2.gz SANRDDFYJOEMIL-UHFFFAOYSA-N 1 3 184.283 0.195 20 0 ACADHO OCC[N@H+](C1CCNCC1)C1CC1 86432267 572938158 /nfs/dbraw/zinc/93/81/58/572938158.db2.gz SANRDDFYJOEMIL-UHFFFAOYSA-N 1 3 184.283 0.195 20 0 ACADHO C[C@H]1OCC[C@H]1NCCC(C)(C)[NH3+] 308210427 572941818 /nfs/dbraw/zinc/94/18/18/572941818.db2.gz KTJWQEFUYRYJPK-RKDXNWHRSA-N 1 3 186.299 0.881 20 0 ACADHO [NH3+]C1(CNC2CC2)CCC1 88051843 573057478 /nfs/dbraw/zinc/05/74/78/573057478.db2.gz HAGDXFLNKLQSCW-UHFFFAOYSA-N 1 3 140.230 0.620 20 0 ACADHO C[C@H]1CN2C(=N1)N=CC1=C2CC[NH2+]C1 235697622 573059633 /nfs/dbraw/zinc/05/96/33/573059633.db2.gz CJMMDEDMBZAQQB-ZETCQYMHSA-N 1 3 190.250 0.378 20 0 ACADHO CN1CCN(CC(C)(C)[NH3+])CC1(C)C 82485452 573072673 /nfs/dbraw/zinc/07/26/73/573072673.db2.gz SJFVSMYMZCCEFA-UHFFFAOYSA-N 1 3 199.342 0.750 20 0 ACADHO C[C@H](O)CN1CC[C@H]([C@H](C)[NH3+])C1 235495900 573141491 /nfs/dbraw/zinc/14/14/91/573141491.db2.gz RNCOWZBTPJOCJB-CIUDSAMLSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)CN1CCC[C@@H]([C@H](C)[NH3+])C1 235494495 573142199 /nfs/dbraw/zinc/14/21/99/573142199.db2.gz FLZCHWSUNZTYBS-LPEHRKFASA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]([NH3+])[C@@H]1CCCN(CCO)C1 82645472 573143231 /nfs/dbraw/zinc/14/32/31/573143231.db2.gz XJLUZIOQOHJSBX-RKDXNWHRSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@H](O)CN1CCC[C@H]([C@@H](C)[NH3+])C1 82645606 573143863 /nfs/dbraw/zinc/14/38/63/573143863.db2.gz FLZCHWSUNZTYBS-AEJSXWLSSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]([NH3+])[C@H]1CCCN(CCO)C1 82645474 573144012 /nfs/dbraw/zinc/14/40/12/573144012.db2.gz XJLUZIOQOHJSBX-BDAKNGLRSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@H](O)CN1CCC[C@H]([C@H](C)[NH3+])C1 235495303 573145066 /nfs/dbraw/zinc/14/50/66/573145066.db2.gz FLZCHWSUNZTYBS-GUBZILKMSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H]([NH3+])[C@H]1CCCN(CCO)C1 82645473 573145557 /nfs/dbraw/zinc/14/55/57/573145557.db2.gz XJLUZIOQOHJSBX-IUCAKERBSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@H]([NH3+])[C@@H]1CCCN(CCO)C1 82645471 573147669 /nfs/dbraw/zinc/14/76/69/573147669.db2.gz XJLUZIOQOHJSBX-DTWKUNHWSA-N 1 3 172.272 0.038 20 0 ACADHO CNC[C@@H](C)C[NH2+]C(C)C 86070463 573241897 /nfs/dbraw/zinc/24/18/97/573241897.db2.gz UGSYSZUMDACRRE-MRVPVSSYSA-N 1 3 144.262 0.840 20 0 ACADHO CC[C@H](O)CNC[C@H](C)C[NH+](C)C 308348604 573323292 /nfs/dbraw/zinc/32/32/92/573323292.db2.gz XDNWWPSSPKERPT-UWVGGRQHSA-N 1 3 188.315 0.545 20 0 ACADHO CC[C@@H]1C[C@@H](N)CC[NH2+]1 107114773 573345287 /nfs/dbraw/zinc/34/52/87/573345287.db2.gz CYDJDPALUPOKCN-NKWVEPMBSA-N 1 3 128.219 0.476 20 0 ACADHO CC[C@@H]1C[C@@H]([NH3+])CCN1 107114773 573345290 /nfs/dbraw/zinc/34/52/90/573345290.db2.gz CYDJDPALUPOKCN-NKWVEPMBSA-N 1 3 128.219 0.476 20 0 ACADHO OC[C@H]1CCCN1C[C@@H]1CC[NH2+]C1 107130510 573368045 /nfs/dbraw/zinc/36/80/45/573368045.db2.gz UDVSHNWLCIXGQW-NXEZZACHSA-N 1 3 184.283 0.053 20 0 ACADHO OC[C@@H]1CCCN1C[C@@H]1CC[NH2+]C1 107130513 573371690 /nfs/dbraw/zinc/37/16/90/573371690.db2.gz UDVSHNWLCIXGQW-ZJUUUORDSA-N 1 3 184.283 0.053 20 0 ACADHO CC[NH2+][C@H]1CCC[C@@H](N)C1 86401529 573411681 /nfs/dbraw/zinc/41/16/81/573411681.db2.gz YKSQAFCIVANURR-SFYZADRCSA-N 1 3 142.246 0.866 20 0 ACADHO CC[NH2+][C@H]1CCC[C@H](N)C1 86401525 573411888 /nfs/dbraw/zinc/41/18/88/573411888.db2.gz YKSQAFCIVANURR-YUMQZZPRSA-N 1 3 142.246 0.866 20 0 ACADHO [NH3+]CCCN1CCC(F)CC1 107257652 573451624 /nfs/dbraw/zinc/45/16/24/573451624.db2.gz NQVJFFPYFXTMDL-UHFFFAOYSA-N 1 3 160.236 0.769 20 0 ACADHO NC[C@]12CCC[C@H]1C[N@H+](CCCO)C2 308610456 573510083 /nfs/dbraw/zinc/51/00/83/573510083.db2.gz LXILIXKYPUFPSI-QWRGUYRKSA-N 1 3 198.310 0.430 20 0 ACADHO NC[C@]12CCC[C@H]1C[N@@H+](CCCO)C2 308610456 573510090 /nfs/dbraw/zinc/51/00/90/573510090.db2.gz LXILIXKYPUFPSI-QWRGUYRKSA-N 1 3 198.310 0.430 20 0 ACADHO C[C@H](N)CC[NH2+]C1CCOCC1 258740103 573520648 /nfs/dbraw/zinc/52/06/48/573520648.db2.gz KYYXXWCRYZSMFA-QMMMGPOBSA-N 1 3 172.272 0.492 20 0 ACADHO C[C@H](CNC1=[NH+]C[C@@H](C)N1)CN(C)C 308607239 573525050 /nfs/dbraw/zinc/52/50/50/573525050.db2.gz IZTPTXLFOAOCDC-RKDXNWHRSA-N 1 3 198.314 0.121 20 0 ACADHO C[C@H]1C[NH+]=C(NC[C@@H](C)CN(C)C)N1 308607226 573526274 /nfs/dbraw/zinc/52/62/74/573526274.db2.gz IZTPTXLFOAOCDC-BDAKNGLRSA-N 1 3 198.314 0.121 20 0 ACADHO C[C@@H](CN(C)C)NC[C@@H]1CCC[NH2+]C1 130339519 573548665 /nfs/dbraw/zinc/54/86/65/573548665.db2.gz OKLYEAYZUZCWKH-WDEREUQCSA-N 1 3 199.342 0.526 20 0 ACADHO CN1CCC[C@@H](NC(C)(C)C[NH3+])C1 258776486 573562790 /nfs/dbraw/zinc/56/27/90/573562790.db2.gz IFCBSIIWULUXHM-SECBINFHSA-N 1 3 185.315 0.408 20 0 ACADHO CN1CCC[C@H](NC(C)(C)C[NH3+])C1 258776489 573564495 /nfs/dbraw/zinc/56/44/95/573564495.db2.gz IFCBSIIWULUXHM-VIFPVBQESA-N 1 3 185.315 0.408 20 0 ACADHO C[C@H]([NH3+])CCN[C@@H]1CCCN(C)C1 258778097 573569047 /nfs/dbraw/zinc/56/90/47/573569047.db2.gz OUYCPPLYCYPQDZ-VHSXEESVSA-N 1 3 185.315 0.408 20 0 ACADHO C[C@H](N)C[NH2+][C@@H]1CCCN(C)C1 258794797 573577679 /nfs/dbraw/zinc/57/76/79/573577679.db2.gz QPGUQRJFJWWHOQ-DTWKUNHWSA-N 1 3 171.288 0.017 20 0 ACADHO C[C@H]([NH3+])CN[C@@H]1CCCN(C)C1 258794797 573577684 /nfs/dbraw/zinc/57/76/84/573577684.db2.gz QPGUQRJFJWWHOQ-DTWKUNHWSA-N 1 3 171.288 0.017 20 0 ACADHO C[C@@H](N)C[NH2+][C@H]1CCCN(C)C1 258794793 573578143 /nfs/dbraw/zinc/57/81/43/573578143.db2.gz QPGUQRJFJWWHOQ-BDAKNGLRSA-N 1 3 171.288 0.017 20 0 ACADHO C[C@@H]([NH3+])CN[C@H]1CCCN(C)C1 258794793 573578146 /nfs/dbraw/zinc/57/81/46/573578146.db2.gz QPGUQRJFJWWHOQ-BDAKNGLRSA-N 1 3 171.288 0.017 20 0 ACADHO C[C@@H](N)C[NH2+][C@@H]1CCCN(C)C1 258794804 573578886 /nfs/dbraw/zinc/57/88/86/573578886.db2.gz QPGUQRJFJWWHOQ-RKDXNWHRSA-N 1 3 171.288 0.017 20 0 ACADHO C[C@@H]([NH3+])CN[C@@H]1CCCN(C)C1 258794804 573578891 /nfs/dbraw/zinc/57/88/91/573578891.db2.gz QPGUQRJFJWWHOQ-RKDXNWHRSA-N 1 3 171.288 0.017 20 0 ACADHO NCCC1([NH3+])CCC1 86853911 573652494 /nfs/dbraw/zinc/65/24/94/573652494.db2.gz RNXCFNPXGQULQB-UHFFFAOYSA-N 1 3 114.192 0.217 20 0 ACADHO C[C@H](NCCC(F)F)C1C[NH2+]C1 686248490 573660567 /nfs/dbraw/zinc/66/05/67/573660567.db2.gz MBFPARSEWXMCLM-LURJTMIESA-N 1 3 178.226 0.839 20 0 ACADHO C[C@H]([NH2+]CCC(F)F)C1CNC1 686248490 573660572 /nfs/dbraw/zinc/66/05/72/573660572.db2.gz MBFPARSEWXMCLM-LURJTMIESA-N 1 3 178.226 0.839 20 0 ACADHO C[C@@H](NCCC(F)F)C1C[NH2+]C1 686248500 573660745 /nfs/dbraw/zinc/66/07/45/573660745.db2.gz MBFPARSEWXMCLM-ZCFIWIBFSA-N 1 3 178.226 0.839 20 0 ACADHO C[C@@H]([NH2+]CCC(F)F)C1CNC1 686248500 573660752 /nfs/dbraw/zinc/66/07/52/573660752.db2.gz MBFPARSEWXMCLM-ZCFIWIBFSA-N 1 3 178.226 0.839 20 0 ACADHO CCOCC[N@H+]1C[C@@H]2CCNC[C@@H]2C1 308690615 573705688 /nfs/dbraw/zinc/70/56/88/573705688.db2.gz RHJHRWXCJVZMLP-WDEREUQCSA-N 1 3 198.310 0.564 20 0 ACADHO CCOCCN1C[C@@H]2CC[NH2+]C[C@@H]2C1 308690615 573705679 /nfs/dbraw/zinc/70/56/79/573705679.db2.gz RHJHRWXCJVZMLP-WDEREUQCSA-N 1 3 198.310 0.564 20 0 ACADHO CCOCC[N@@H+]1C[C@@H]2CCNC[C@@H]2C1 308690615 573705685 /nfs/dbraw/zinc/70/56/85/573705685.db2.gz RHJHRWXCJVZMLP-WDEREUQCSA-N 1 3 198.310 0.564 20 0 ACADHO CN1CC[NH+]=C1[C@H]1CCCNC1 108265108 573708633 /nfs/dbraw/zinc/70/86/33/573708633.db2.gz IAGBGZPMQPIHPQ-QMMMGPOBSA-N 1 3 167.256 0.330 20 0 ACADHO CN1CC[NH+]=C1[C@@H]1CCCNC1 108265106 573709118 /nfs/dbraw/zinc/70/91/18/573709118.db2.gz IAGBGZPMQPIHPQ-MRVPVSSYSA-N 1 3 167.256 0.330 20 0 ACADHO C[C@H](O)[C@H](C)[N@H+]1CC[C@H](CN)C1 87140521 573797903 /nfs/dbraw/zinc/79/79/03/573797903.db2.gz RNKGQVIUMKBGPM-XHNCKOQMSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)[C@H](C)[N@@H+]1CC[C@H](CN)C1 87140521 573797901 /nfs/dbraw/zinc/79/79/01/573797901.db2.gz RNKGQVIUMKBGPM-XHNCKOQMSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)[C@@H](C)[N@@H+]1CC[C@H](CN)C1 87140523 573797748 /nfs/dbraw/zinc/79/77/48/573797748.db2.gz RNKGQVIUMKBGPM-HRDYMLBCSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)[C@@H](C)[N@H+]1CC[C@H](CN)C1 87140523 573797752 /nfs/dbraw/zinc/79/77/52/573797752.db2.gz RNKGQVIUMKBGPM-HRDYMLBCSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H]1NCCC[C@@H]1[NH3+] 84327105 573828747 /nfs/dbraw/zinc/82/87/47/573828747.db2.gz VRSIHZAGCZQYOU-RITPCOANSA-N 1 3 114.192 0.086 20 0 ACADHO C[C@@H]1NCCC[C@@H]1[NH3+] 84327107 573829070 /nfs/dbraw/zinc/82/90/70/573829070.db2.gz VRSIHZAGCZQYOU-WDSKDSINSA-N 1 3 114.192 0.086 20 0 ACADHO CN1CCC[C@@H]([NH2+]CC2(N)CC2)C1 258966924 573839454 /nfs/dbraw/zinc/83/94/54/573839454.db2.gz BEQRUVHONNAKOF-SECBINFHSA-N 1 3 183.299 0.162 20 0 ACADHO CN1CCC[C@@H](NCC2([NH3+])CC2)C1 258966924 573839459 /nfs/dbraw/zinc/83/94/59/573839459.db2.gz BEQRUVHONNAKOF-SECBINFHSA-N 1 3 183.299 0.162 20 0 ACADHO CN1CCC[C@H]([NH2+]CC2(N)CC2)C1 258966926 573841539 /nfs/dbraw/zinc/84/15/39/573841539.db2.gz BEQRUVHONNAKOF-VIFPVBQESA-N 1 3 183.299 0.162 20 0 ACADHO CN1CCC[C@H](NCC2([NH3+])CC2)C1 258966926 573841547 /nfs/dbraw/zinc/84/15/47/573841547.db2.gz BEQRUVHONNAKOF-VIFPVBQESA-N 1 3 183.299 0.162 20 0 ACADHO C[NH2+]CCCN1CCC[C@@H]1CO 42433525 573949375 /nfs/dbraw/zinc/94/93/75/573949375.db2.gz HXTKAMYDYBNITC-SECBINFHSA-N 1 3 172.272 0.053 20 0 ACADHO C[C@@H](N[C@@H]1C=CCC1)C1C[NH2+]C1 686251650 573965339 /nfs/dbraw/zinc/96/53/39/573965339.db2.gz SSPOERCRAJQLHU-PSASIEDQSA-N 1 3 166.268 0.903 20 0 ACADHO C[C@@H]([NH2+][C@@H]1C=CCC1)C1CNC1 686251650 573965342 /nfs/dbraw/zinc/96/53/42/573965342.db2.gz SSPOERCRAJQLHU-PSASIEDQSA-N 1 3 166.268 0.903 20 0 ACADHO C[C@@H](N[C@H]1C=CCC1)C1C[NH2+]C1 686251654 573967242 /nfs/dbraw/zinc/96/72/42/573967242.db2.gz SSPOERCRAJQLHU-SCZZXKLOSA-N 1 3 166.268 0.903 20 0 ACADHO C[C@@H]([NH2+][C@H]1C=CCC1)C1CNC1 686251654 573967249 /nfs/dbraw/zinc/96/72/49/573967249.db2.gz SSPOERCRAJQLHU-SCZZXKLOSA-N 1 3 166.268 0.903 20 0 ACADHO C[C@H](N[C@@H]1C=CCC1)C1C[NH2+]C1 686251656 573966758 /nfs/dbraw/zinc/96/67/58/573966758.db2.gz SSPOERCRAJQLHU-WCBMZHEXSA-N 1 3 166.268 0.903 20 0 ACADHO C[C@H]([NH2+][C@@H]1C=CCC1)C1CNC1 686251656 573966764 /nfs/dbraw/zinc/96/67/64/573966764.db2.gz SSPOERCRAJQLHU-WCBMZHEXSA-N 1 3 166.268 0.903 20 0 ACADHO NC1CC([NH2+]C[C@@H]2CCCOC2)C1 87651700 573996239 /nfs/dbraw/zinc/99/62/39/573996239.db2.gz KWRDREAYQAXHKG-IDKOKCKLSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+]C1CC(NC[C@@H]2CCCOC2)C1 87651700 573996243 /nfs/dbraw/zinc/99/62/43/573996243.db2.gz KWRDREAYQAXHKG-IDKOKCKLSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+]C1CC(N[C@@H]2CCCC[C@H]2O)C1 87651868 573996702 /nfs/dbraw/zinc/99/67/02/573996702.db2.gz XLRDEAIMGFNOJP-YDYPAMBWSA-N 1 3 184.283 0.369 20 0 ACADHO NC1CC([NH2+][C@@H]2CCCC[C@H]2O)C1 87651868 573996704 /nfs/dbraw/zinc/99/67/04/573996704.db2.gz XLRDEAIMGFNOJP-YDYPAMBWSA-N 1 3 184.283 0.369 20 0 ACADHO CCCN1CC[C@H](C[NH2+]C)C1 11891822 486710543 /nfs/dbraw/zinc/71/05/43/486710543.db2.gz PNEMDCKPXUBUAD-SECBINFHSA-N 1 3 156.273 0.938 20 0 ACADHO CCC[N@@H+]1CC[C@H](CNC)C1 11891822 486710544 /nfs/dbraw/zinc/71/05/44/486710544.db2.gz PNEMDCKPXUBUAD-SECBINFHSA-N 1 3 156.273 0.938 20 0 ACADHO CCC[N@H+]1CC[C@H](CNC)C1 11891822 486710548 /nfs/dbraw/zinc/71/05/48/486710548.db2.gz PNEMDCKPXUBUAD-SECBINFHSA-N 1 3 156.273 0.938 20 0 ACADHO CCCN1CC[C@@H](C[NH2+]C)C1 11891816 486710632 /nfs/dbraw/zinc/71/06/32/486710632.db2.gz PNEMDCKPXUBUAD-VIFPVBQESA-N 1 3 156.273 0.938 20 0 ACADHO CCC[N@@H+]1CC[C@@H](CNC)C1 11891816 486710635 /nfs/dbraw/zinc/71/06/35/486710635.db2.gz PNEMDCKPXUBUAD-VIFPVBQESA-N 1 3 156.273 0.938 20 0 ACADHO CCC[N@H+]1CC[C@@H](CNC)C1 11891816 486710640 /nfs/dbraw/zinc/71/06/40/486710640.db2.gz PNEMDCKPXUBUAD-VIFPVBQESA-N 1 3 156.273 0.938 20 0 ACADHO CCOCCN(CC)CCC[NH3+] 35358875 486716236 /nfs/dbraw/zinc/71/62/36/486716236.db2.gz UCVZDFQKVIVKIC-UHFFFAOYSA-N 1 3 174.288 0.694 20 0 ACADHO CCN(CCC[NH3+])C[C@@H]1CCCO1 36731792 486717329 /nfs/dbraw/zinc/71/73/29/486717329.db2.gz LQQGHOBNFLCDFB-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO CCN(CCC[NH3+])C[C@H]1CCCO1 36731793 486717413 /nfs/dbraw/zinc/71/74/13/486717413.db2.gz LQQGHOBNFLCDFB-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO CN(CCC[NH3+])[C@H]1CCSC1 37174980 486718769 /nfs/dbraw/zinc/71/87/69/486718769.db2.gz SJNGTINZBGENQE-QMMMGPOBSA-N 1 3 174.313 0.773 20 0 ACADHO CN(CCC[NH3+])[C@@H]1CCSC1 37174979 486719422 /nfs/dbraw/zinc/71/94/22/486719422.db2.gz SJNGTINZBGENQE-MRVPVSSYSA-N 1 3 174.313 0.773 20 0 ACADHO C[N@H+](CCCN)CC1CC1 37865085 486721812 /nfs/dbraw/zinc/72/18/12/486721812.db2.gz MNOBTFFAXVMONF-UHFFFAOYSA-N 1 3 142.246 0.677 20 0 ACADHO C[N@@H+](CCCN)CC1CC1 37865085 486721813 /nfs/dbraw/zinc/72/18/13/486721813.db2.gz MNOBTFFAXVMONF-UHFFFAOYSA-N 1 3 142.246 0.677 20 0 ACADHO CN(CCC[NH3+])CC1CC1 37865085 486721816 /nfs/dbraw/zinc/72/18/16/486721816.db2.gz MNOBTFFAXVMONF-UHFFFAOYSA-N 1 3 142.246 0.677 20 0 ACADHO CCCNC1(CO)CC[NH2+]CC1 40695552 486724293 /nfs/dbraw/zinc/72/42/93/486724293.db2.gz XNIYBRQFYSZUNR-UHFFFAOYSA-N 1 3 172.272 0.101 20 0 ACADHO C[C@H](O)C[NH2+]CCCN1CCCC1 49332447 486731790 /nfs/dbraw/zinc/73/17/90/486731790.db2.gz WYZWNRMZMYITDN-JTQLQIEISA-N 1 3 186.299 0.443 20 0 ACADHO C[NH2+]CCCN(C)C(C)C 42409237 486724797 /nfs/dbraw/zinc/72/47/97/486724797.db2.gz WVSPKQQTNTZCFE-UHFFFAOYSA-N 1 3 144.262 0.936 20 0 ACADHO CNCCC[N@H+](C)C(C)C 42409237 486724804 /nfs/dbraw/zinc/72/48/04/486724804.db2.gz WVSPKQQTNTZCFE-UHFFFAOYSA-N 1 3 144.262 0.936 20 0 ACADHO CNCCC[N@@H+](C)C(C)C 42409237 486724810 /nfs/dbraw/zinc/72/48/10/486724810.db2.gz WVSPKQQTNTZCFE-UHFFFAOYSA-N 1 3 144.262 0.936 20 0 ACADHO CNCCC[N@@H+]1CC[C@H](C)C1 42409718 486725214 /nfs/dbraw/zinc/72/52/14/486725214.db2.gz VFKCFIGOQRFUOG-VIFPVBQESA-N 1 3 156.273 0.938 20 0 ACADHO CNCCC[N@H+]1CC[C@H](C)C1 42409718 486725217 /nfs/dbraw/zinc/72/52/17/486725217.db2.gz VFKCFIGOQRFUOG-VIFPVBQESA-N 1 3 156.273 0.938 20 0 ACADHO C[NH2+]CCCN1CC[C@H](C)C1 42409718 486725219 /nfs/dbraw/zinc/72/52/19/486725219.db2.gz VFKCFIGOQRFUOG-VIFPVBQESA-N 1 3 156.273 0.938 20 0 ACADHO CNCCC[N@@H+]1CC[C@@H](C)C1 42409717 486725302 /nfs/dbraw/zinc/72/53/02/486725302.db2.gz VFKCFIGOQRFUOG-SECBINFHSA-N 1 3 156.273 0.938 20 0 ACADHO CNCCC[N@H+]1CC[C@@H](C)C1 42409717 486725306 /nfs/dbraw/zinc/72/53/06/486725306.db2.gz VFKCFIGOQRFUOG-SECBINFHSA-N 1 3 156.273 0.938 20 0 ACADHO C[NH2+]CCCN1CC[C@@H](C)C1 42409717 486725309 /nfs/dbraw/zinc/72/53/09/486725309.db2.gz VFKCFIGOQRFUOG-SECBINFHSA-N 1 3 156.273 0.938 20 0 ACADHO C[NH2+]CCCN1CCN(C(C)C)CC1 42409591 486725319 /nfs/dbraw/zinc/72/53/19/486725319.db2.gz BYPGYNQNTHRFNH-UHFFFAOYSA-N 1 3 199.342 0.622 20 0 ACADHO C[NH2+]CCCN(C)CC1CC1 42409704 486725381 /nfs/dbraw/zinc/72/53/81/486725381.db2.gz OJOYGQFHAGMUNJ-UHFFFAOYSA-N 1 3 156.273 0.938 20 0 ACADHO CCN1CCN(CCC[NH2+]C)CC1 42409317 486725281 /nfs/dbraw/zinc/72/52/81/486725281.db2.gz KCMPICQCCWFESW-UHFFFAOYSA-N 1 3 185.315 0.233 20 0 ACADHO CCCN(C)CCC[NH2+]C 42409515 486725703 /nfs/dbraw/zinc/72/57/03/486725703.db2.gz OODCFTPZACBAJP-UHFFFAOYSA-N 1 3 144.262 0.938 20 0 ACADHO CCC[N@H+](C)CCCNC 42409515 486725709 /nfs/dbraw/zinc/72/57/09/486725709.db2.gz OODCFTPZACBAJP-UHFFFAOYSA-N 1 3 144.262 0.938 20 0 ACADHO CCC[N@@H+](C)CCCNC 42409515 486725715 /nfs/dbraw/zinc/72/57/15/486725715.db2.gz OODCFTPZACBAJP-UHFFFAOYSA-N 1 3 144.262 0.938 20 0 ACADHO COC[C@@H](C)N(C)CCC[NH3+] 42517485 486726598 /nfs/dbraw/zinc/72/65/98/486726598.db2.gz MKYGGBVFMVPFMX-MRVPVSSYSA-N 1 3 160.261 0.302 20 0 ACADHO CNCCC[NH2+]CC(C)C 43606480 486726637 /nfs/dbraw/zinc/72/66/37/486726637.db2.gz ITEGMRUTOOUZHK-UHFFFAOYSA-N 1 3 144.262 0.842 20 0 ACADHO COC[C@H](C)N(C)CCC[NH3+] 42517484 486726970 /nfs/dbraw/zinc/72/69/70/486726970.db2.gz MKYGGBVFMVPFMX-QMMMGPOBSA-N 1 3 160.261 0.302 20 0 ACADHO CCCCN(CCO)CCC[NH2+]C 42494622 486727344 /nfs/dbraw/zinc/72/73/44/486727344.db2.gz WWGNRPVHVQQKJV-UHFFFAOYSA-N 1 3 188.315 0.690 20 0 ACADHO CC[NH2+]CCNCC(C)C 44651724 486729771 /nfs/dbraw/zinc/72/97/71/486729771.db2.gz VVXNAKDFMXLJTC-UHFFFAOYSA-N 1 3 144.262 0.842 20 0 ACADHO C[C@H](O)CNCCC[NH+]1CCCC1 49332447 486731793 /nfs/dbraw/zinc/73/17/93/486731793.db2.gz WYZWNRMZMYITDN-JTQLQIEISA-N 1 3 186.299 0.443 20 0 ACADHO COCCCN1CC[C@@H]([NH3+])C[C@H]1C 49710455 486733610 /nfs/dbraw/zinc/73/36/10/486733610.db2.gz SEFFRVGIMIBVBM-NXEZZACHSA-N 1 3 186.299 0.835 20 0 ACADHO COCCCN1CC[C@H]([NH3+])C[C@H]1C 49710459 486734381 /nfs/dbraw/zinc/73/43/81/486734381.db2.gz SEFFRVGIMIBVBM-ZJUUUORDSA-N 1 3 186.299 0.835 20 0 ACADHO CC(C)C[NH2+]CCOCCN(C)C 52669504 486746768 /nfs/dbraw/zinc/74/67/68/486746768.db2.gz VXBKLABRKXVTQZ-UHFFFAOYSA-N 1 3 188.315 0.810 20 0 ACADHO COC[C@@H](C)N[C@@H](C)CC[NH+](C)C 53196920 486748008 /nfs/dbraw/zinc/74/80/08/486748008.db2.gz PENAQGXKOGOVGG-VHSXEESVSA-N 1 3 188.315 0.951 20 0 ACADHO COC[C@H](C)N[C@@H](C)CC[NH+](C)C 53196916 486748151 /nfs/dbraw/zinc/74/81/51/486748151.db2.gz PENAQGXKOGOVGG-UWVGGRQHSA-N 1 3 188.315 0.951 20 0 ACADHO COC[C@H](C)N[C@H](C)CC[NH+](C)C 53196918 486748185 /nfs/dbraw/zinc/74/81/85/486748185.db2.gz PENAQGXKOGOVGG-ZJUUUORDSA-N 1 3 188.315 0.951 20 0 ACADHO COC[C@@H](C)N[C@H](C)CC[NH+](C)C 53196922 486748699 /nfs/dbraw/zinc/74/86/99/486748699.db2.gz PENAQGXKOGOVGG-NXEZZACHSA-N 1 3 188.315 0.951 20 0 ACADHO CC[NH2+][C@H](C)CNC(C)C 53493411 486749661 /nfs/dbraw/zinc/74/96/61/486749661.db2.gz NPKAUKALEIYPDB-MRVPVSSYSA-N 1 3 144.262 0.982 20 0 ACADHO CC(C)C[NH2+]C[C@@H](C)CN 54345808 486755296 /nfs/dbraw/zinc/75/52/96/486755296.db2.gz DUAOCTXGBRHHSF-QMMMGPOBSA-N 1 3 144.262 0.827 20 0 ACADHO CC(C)C[NH2+]C[C@H](C)CN 54345809 486755572 /nfs/dbraw/zinc/75/55/72/486755572.db2.gz DUAOCTXGBRHHSF-MRVPVSSYSA-N 1 3 144.262 0.827 20 0 ACADHO CC[C@H](C)CNCC[NH2+]C 54488750 486758736 /nfs/dbraw/zinc/75/87/36/486758736.db2.gz NBOGVAHZBQFGBU-QMMMGPOBSA-N 1 3 144.262 0.842 20 0 ACADHO CC[C@@H](C)CNCC[NH2+]C 54488748 486758806 /nfs/dbraw/zinc/75/88/06/486758806.db2.gz NBOGVAHZBQFGBU-MRVPVSSYSA-N 1 3 144.262 0.842 20 0 ACADHO COCCC[N@H+](C)CC(C)(C)N 62036275 486764255 /nfs/dbraw/zinc/76/42/55/486764255.db2.gz NGUVEIFPRMBJGF-UHFFFAOYSA-N 1 3 174.288 0.692 20 0 ACADHO COCCC[N@@H+](C)CC(C)(C)N 62036275 486764260 /nfs/dbraw/zinc/76/42/60/486764260.db2.gz NGUVEIFPRMBJGF-UHFFFAOYSA-N 1 3 174.288 0.692 20 0 ACADHO COCCCN(C)C[C@@H]1CC[NH2+]C1 62031643 486764525 /nfs/dbraw/zinc/76/45/25/486764525.db2.gz HWEDZNYTOAWJFJ-SNVBAGLBSA-N 1 3 186.299 0.564 20 0 ACADHO COCCCN(C)C[C@H]1CC[NH2+]C1 62031645 486764617 /nfs/dbraw/zinc/76/46/17/486764617.db2.gz HWEDZNYTOAWJFJ-JTQLQIEISA-N 1 3 186.299 0.564 20 0 ACADHO CC[C@H](COC)NCCC[NH+](C)C 70623696 486788403 /nfs/dbraw/zinc/78/84/03/486788403.db2.gz ILXMATSFQCNOME-SNVBAGLBSA-N 1 3 188.315 0.953 20 0 ACADHO CC[C@@H](COC)NCCC[NH+](C)C 70623695 486788646 /nfs/dbraw/zinc/78/86/46/486788646.db2.gz ILXMATSFQCNOME-JTQLQIEISA-N 1 3 188.315 0.953 20 0 ACADHO C[NH2+]C[C@H]1CCN(CC(C)(C)O)C1 70800051 486793385 /nfs/dbraw/zinc/79/33/85/486793385.db2.gz WOCYZJGUQXHEDY-SECBINFHSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@@H]1CCN(CC(C)(C)O)C1 70800054 486793914 /nfs/dbraw/zinc/79/39/14/486793914.db2.gz WOCYZJGUQXHEDY-VIFPVBQESA-N 1 3 186.299 0.299 20 0 ACADHO COCC1CC[NH+](C[C@H](C)N)CC1 78439030 486803043 /nfs/dbraw/zinc/80/30/43/486803043.db2.gz UOHXQGAOGMMUAZ-VIFPVBQESA-N 1 3 186.299 0.692 20 0 ACADHO COCC1CC[NH+](C[C@@H](C)N)CC1 78439032 486803332 /nfs/dbraw/zinc/80/33/32/486803332.db2.gz UOHXQGAOGMMUAZ-SECBINFHSA-N 1 3 186.299 0.692 20 0 ACADHO C[NH2+]CCCN1CC[C@H](COC)C1 81051074 486804758 /nfs/dbraw/zinc/80/47/58/486804758.db2.gz GFJGRNKZRGVGTM-JTQLQIEISA-N 1 3 186.299 0.564 20 0 ACADHO CNCCC[N@@H+]1CC[C@H](COC)C1 81051074 486804759 /nfs/dbraw/zinc/80/47/59/486804759.db2.gz GFJGRNKZRGVGTM-JTQLQIEISA-N 1 3 186.299 0.564 20 0 ACADHO CNCCC[N@H+]1CC[C@H](COC)C1 81051074 486804767 /nfs/dbraw/zinc/80/47/67/486804767.db2.gz GFJGRNKZRGVGTM-JTQLQIEISA-N 1 3 186.299 0.564 20 0 ACADHO COC[C@@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 81066103 486804789 /nfs/dbraw/zinc/80/47/89/486804789.db2.gz YZXLANKQISJVEQ-GHMZBOCLSA-N 1 3 198.310 0.564 20 0 ACADHO COC[C@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 81066106 486805097 /nfs/dbraw/zinc/80/50/97/486805097.db2.gz YZXLANKQISJVEQ-MNOVXSKESA-N 1 3 198.310 0.564 20 0 ACADHO C[NH2+]CCCN1CC[C@@H](COC)C1 81051082 486805169 /nfs/dbraw/zinc/80/51/69/486805169.db2.gz GFJGRNKZRGVGTM-SNVBAGLBSA-N 1 3 186.299 0.564 20 0 ACADHO CNCCC[N@@H+]1CC[C@@H](COC)C1 81051082 486805172 /nfs/dbraw/zinc/80/51/72/486805172.db2.gz GFJGRNKZRGVGTM-SNVBAGLBSA-N 1 3 186.299 0.564 20 0 ACADHO CNCCC[N@H+]1CC[C@@H](COC)C1 81051082 486805174 /nfs/dbraw/zinc/80/51/74/486805174.db2.gz GFJGRNKZRGVGTM-SNVBAGLBSA-N 1 3 186.299 0.564 20 0 ACADHO COCCN1CCCC[C@H]1CC[NH3+] 82601497 486820297 /nfs/dbraw/zinc/82/02/97/486820297.db2.gz YFEKVZQBCXVTAD-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO C[C@@H](N)C[N@H+](C)CCCn1ccnc1 82594990 486820500 /nfs/dbraw/zinc/82/05/00/486820500.db2.gz KMYDNJJVLYHBAR-SNVBAGLBSA-N 1 3 196.298 0.552 20 0 ACADHO C[C@@H](N)C[N@@H+](C)CCCn1ccnc1 82594990 486820505 /nfs/dbraw/zinc/82/05/05/486820505.db2.gz KMYDNJJVLYHBAR-SNVBAGLBSA-N 1 3 196.298 0.552 20 0 ACADHO C[C@H](N)C[N@@H+](C)CCCn1ccnc1 82594988 486820564 /nfs/dbraw/zinc/82/05/64/486820564.db2.gz KMYDNJJVLYHBAR-JTQLQIEISA-N 1 3 196.298 0.552 20 0 ACADHO C[C@H](N)C[N@H+](C)CCCn1ccnc1 82594988 486820561 /nfs/dbraw/zinc/82/05/61/486820561.db2.gz KMYDNJJVLYHBAR-JTQLQIEISA-N 1 3 196.298 0.552 20 0 ACADHO COCCN1CCCC[C@@H]1CC[NH3+] 82601496 486820668 /nfs/dbraw/zinc/82/06/68/486820668.db2.gz YFEKVZQBCXVTAD-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO C[C@H]1C[C@@H]1CN(C)CCC[NH3+] 82647908 486823690 /nfs/dbraw/zinc/82/36/90/486823690.db2.gz NVGMEERGDSVZJC-DTWKUNHWSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@@H]1C[C@@H]1C[N@H+](C)CCCN 82647907 486822944 /nfs/dbraw/zinc/82/29/44/486822944.db2.gz NVGMEERGDSVZJC-RKDXNWHRSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@@H]1C[C@@H]1C[N@@H+](C)CCCN 82647907 486822946 /nfs/dbraw/zinc/82/29/46/486822946.db2.gz NVGMEERGDSVZJC-RKDXNWHRSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@@H]1C[C@@H]1CN(C)CCC[NH3+] 82647907 486822953 /nfs/dbraw/zinc/82/29/53/486822953.db2.gz NVGMEERGDSVZJC-RKDXNWHRSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@@H]1C[C@H]1C[N@H+](C)CCCN 82647909 486823651 /nfs/dbraw/zinc/82/36/51/486823651.db2.gz NVGMEERGDSVZJC-BDAKNGLRSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@@H]1C[C@H]1C[N@@H+](C)CCCN 82647909 486823654 /nfs/dbraw/zinc/82/36/54/486823654.db2.gz NVGMEERGDSVZJC-BDAKNGLRSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@@H]1C[C@H]1CN(C)CCC[NH3+] 82647909 486823655 /nfs/dbraw/zinc/82/36/55/486823655.db2.gz NVGMEERGDSVZJC-BDAKNGLRSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@H]1C[C@@H]1C[N@H+](C)CCCN 82647908 486823687 /nfs/dbraw/zinc/82/36/87/486823687.db2.gz NVGMEERGDSVZJC-DTWKUNHWSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@H]1C[C@@H]1C[N@@H+](C)CCCN 82647908 486823689 /nfs/dbraw/zinc/82/36/89/486823689.db2.gz NVGMEERGDSVZJC-DTWKUNHWSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@H]1C[C@H]1C[N@H+](C)CCCN 82647910 486823698 /nfs/dbraw/zinc/82/36/98/486823698.db2.gz NVGMEERGDSVZJC-IUCAKERBSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@H]1C[C@H]1C[N@@H+](C)CCCN 82647910 486823699 /nfs/dbraw/zinc/82/36/99/486823699.db2.gz NVGMEERGDSVZJC-IUCAKERBSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@H]1C[C@H]1CN(C)CCC[NH3+] 82647910 486823701 /nfs/dbraw/zinc/82/37/01/486823701.db2.gz NVGMEERGDSVZJC-IUCAKERBSA-N 1 3 156.273 0.923 20 0 ACADHO CCO[C@@H]1C[C@H](NCC[NH3+])C1(C)C 82922841 486828186 /nfs/dbraw/zinc/82/81/86/486828186.db2.gz SBKMTACJHSRJKG-DTWKUNHWSA-N 1 3 186.299 0.738 20 0 ACADHO CCO[C@H]1C[C@H](NCC[NH3+])C1(C)C 82922842 486828309 /nfs/dbraw/zinc/82/83/09/486828309.db2.gz SBKMTACJHSRJKG-IUCAKERBSA-N 1 3 186.299 0.738 20 0 ACADHO CCO[C@H]1C[C@@H](NCC[NH3+])C1(C)C 82922844 486828488 /nfs/dbraw/zinc/82/84/88/486828488.db2.gz SBKMTACJHSRJKG-BDAKNGLRSA-N 1 3 186.299 0.738 20 0 ACADHO CCO[C@@H]1C[C@@H](NCC[NH3+])C1(C)C 82922843 486828792 /nfs/dbraw/zinc/82/87/92/486828792.db2.gz SBKMTACJHSRJKG-RKDXNWHRSA-N 1 3 186.299 0.738 20 0 ACADHO CN(CCC[NH3+])CC[C@@H]1CCCO1 83525892 486836449 /nfs/dbraw/zinc/83/64/49/486836449.db2.gz UDACEZAJSZXWRV-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO CN(CCC[NH3+])CC[C@H]1CCCO1 83525893 486836972 /nfs/dbraw/zinc/83/69/72/486836972.db2.gz UDACEZAJSZXWRV-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO C[C@@H](O)CN(CCC[NH3+])C1CC1 83676383 486839516 /nfs/dbraw/zinc/83/95/16/486839516.db2.gz GBRIRSWQASFFQV-MRVPVSSYSA-N 1 3 172.272 0.180 20 0 ACADHO CCO[C@@H]1C[C@@H](NCC[NH3+])C12CCC2 83684775 486839616 /nfs/dbraw/zinc/83/96/16/486839616.db2.gz XTKFNAWEXOUAAX-NXEZZACHSA-N 1 3 198.310 0.882 20 0 ACADHO CCO[C@@H]1C[C@H](NCC[NH3+])C12CCC2 83684773 486839796 /nfs/dbraw/zinc/83/97/96/486839796.db2.gz XTKFNAWEXOUAAX-VHSXEESVSA-N 1 3 198.310 0.882 20 0 ACADHO CCO[C@H]1C[C@@H](NCC[NH3+])C12CCC2 83684776 486839924 /nfs/dbraw/zinc/83/99/24/486839924.db2.gz XTKFNAWEXOUAAX-ZJUUUORDSA-N 1 3 198.310 0.882 20 0 ACADHO C[C@H](O)CN(CCC[NH3+])C1CC1 83676381 486840024 /nfs/dbraw/zinc/84/00/24/486840024.db2.gz GBRIRSWQASFFQV-QMMMGPOBSA-N 1 3 172.272 0.180 20 0 ACADHO CCO[C@H]1C[C@H](NCC[NH3+])C12CCC2 83684774 486840479 /nfs/dbraw/zinc/84/04/79/486840479.db2.gz XTKFNAWEXOUAAX-UWVGGRQHSA-N 1 3 198.310 0.882 20 0 ACADHO NCCC[NH2+]CCC1CC1 83895450 486847856 /nfs/dbraw/zinc/84/78/56/486847856.db2.gz LZZPFALUDKLNAI-UHFFFAOYSA-N 1 3 142.246 0.725 20 0 ACADHO COCC[NH2+][C@H]1CCCC[C@H]1CN 84215394 486854702 /nfs/dbraw/zinc/85/47/02/486854702.db2.gz JVKAJCWOPOITDA-UWVGGRQHSA-N 1 3 186.299 0.740 20 0 ACADHO COCCN[C@H]1CCCC[C@H]1C[NH3+] 84215394 486854705 /nfs/dbraw/zinc/85/47/05/486854705.db2.gz JVKAJCWOPOITDA-UWVGGRQHSA-N 1 3 186.299 0.740 20 0 ACADHO COCC[NH2+][C@@H]1CCCC[C@@H]1CN 84215389 486855111 /nfs/dbraw/zinc/85/51/11/486855111.db2.gz JVKAJCWOPOITDA-NXEZZACHSA-N 1 3 186.299 0.740 20 0 ACADHO COCCN[C@@H]1CCCC[C@@H]1C[NH3+] 84215389 486855114 /nfs/dbraw/zinc/85/51/14/486855114.db2.gz JVKAJCWOPOITDA-NXEZZACHSA-N 1 3 186.299 0.740 20 0 ACADHO COCC[NH2+][C@H]1CCCC[C@@H]1CN 84215390 486855331 /nfs/dbraw/zinc/85/53/31/486855331.db2.gz JVKAJCWOPOITDA-ZJUUUORDSA-N 1 3 186.299 0.740 20 0 ACADHO COCCN[C@H]1CCCC[C@@H]1C[NH3+] 84215390 486855336 /nfs/dbraw/zinc/85/53/36/486855336.db2.gz JVKAJCWOPOITDA-ZJUUUORDSA-N 1 3 186.299 0.740 20 0 ACADHO COCC[NH2+][C@@H]1CCCC[C@H]1CN 84215392 486855512 /nfs/dbraw/zinc/85/55/12/486855512.db2.gz JVKAJCWOPOITDA-VHSXEESVSA-N 1 3 186.299 0.740 20 0 ACADHO COCCN[C@@H]1CCCC[C@H]1C[NH3+] 84215392 486855516 /nfs/dbraw/zinc/85/55/16/486855516.db2.gz JVKAJCWOPOITDA-VHSXEESVSA-N 1 3 186.299 0.740 20 0 ACADHO CCOCCN[C@@H]1CCC[C@H]1C[NH3+] 84219097 486855778 /nfs/dbraw/zinc/85/57/78/486855778.db2.gz RZTMGGQPEXXGEL-VHSXEESVSA-N 1 3 186.299 0.740 20 0 ACADHO CCOCC[NH2+][C@@H]1CCC[C@H]1CN 84219097 486855780 /nfs/dbraw/zinc/85/57/80/486855780.db2.gz RZTMGGQPEXXGEL-VHSXEESVSA-N 1 3 186.299 0.740 20 0 ACADHO CCOCCN[C@@H]1CCC[C@@H]1C[NH3+] 84219088 486855848 /nfs/dbraw/zinc/85/58/48/486855848.db2.gz RZTMGGQPEXXGEL-NXEZZACHSA-N 1 3 186.299 0.740 20 0 ACADHO CCOCC[NH2+][C@@H]1CCC[C@@H]1CN 84219088 486855852 /nfs/dbraw/zinc/85/58/52/486855852.db2.gz RZTMGGQPEXXGEL-NXEZZACHSA-N 1 3 186.299 0.740 20 0 ACADHO CCOCCN[C@H]1CCC[C@@H]1C[NH3+] 84219090 486855941 /nfs/dbraw/zinc/85/59/41/486855941.db2.gz RZTMGGQPEXXGEL-ZJUUUORDSA-N 1 3 186.299 0.740 20 0 ACADHO CCOCC[NH2+][C@H]1CCC[C@@H]1CN 84219090 486855946 /nfs/dbraw/zinc/85/59/46/486855946.db2.gz RZTMGGQPEXXGEL-ZJUUUORDSA-N 1 3 186.299 0.740 20 0 ACADHO COCCC[NH2+][C@H]1CCC[C@H]1CN 84218159 486855957 /nfs/dbraw/zinc/85/59/57/486855957.db2.gz XHYMPWKLQXEQFF-UWVGGRQHSA-N 1 3 186.299 0.740 20 0 ACADHO NC[C@@H]1CCC[C@H]1[NH2+]C[C@@H]1CCCO1 84217931 486856012 /nfs/dbraw/zinc/85/60/12/486856012.db2.gz WNEZNJDWPCHEIS-GARJFASQSA-N 1 3 198.310 0.882 20 0 ACADHO COCCC[NH2+][C@@H]1CCC[C@H]1CN 84218157 486856023 /nfs/dbraw/zinc/85/60/23/486856023.db2.gz XHYMPWKLQXEQFF-VHSXEESVSA-N 1 3 186.299 0.740 20 0 ACADHO COCCC[NH2+][C@H]1CCC[C@@H]1CN 84218155 486856092 /nfs/dbraw/zinc/85/60/92/486856092.db2.gz XHYMPWKLQXEQFF-ZJUUUORDSA-N 1 3 186.299 0.740 20 0 ACADHO CCOCCN[C@H]1CCC[C@H]1C[NH3+] 84219101 486856250 /nfs/dbraw/zinc/85/62/50/486856250.db2.gz RZTMGGQPEXXGEL-UWVGGRQHSA-N 1 3 186.299 0.740 20 0 ACADHO CCOCC[NH2+][C@H]1CCC[C@H]1CN 84219101 486856254 /nfs/dbraw/zinc/85/62/54/486856254.db2.gz RZTMGGQPEXXGEL-UWVGGRQHSA-N 1 3 186.299 0.740 20 0 ACADHO NC[C@@H]1CCC[C@@H]1[NH2+]C[C@@H]1CCCO1 84217937 486856411 /nfs/dbraw/zinc/85/64/11/486856411.db2.gz WNEZNJDWPCHEIS-DCAQKATOSA-N 1 3 198.310 0.882 20 0 ACADHO COCCC[NH2+][C@@H]1CCC[C@@H]1CN 84218152 486856427 /nfs/dbraw/zinc/85/64/27/486856427.db2.gz XHYMPWKLQXEQFF-NXEZZACHSA-N 1 3 186.299 0.740 20 0 ACADHO COCC[C@H](C)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85282100 486867770 /nfs/dbraw/zinc/86/77/70/486867770.db2.gz DHLSRUYHCLXTQM-GARJFASQSA-N 1 3 198.310 0.563 20 0 ACADHO CC[C@H](C)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85281999 486867849 /nfs/dbraw/zinc/86/78/49/486867849.db2.gz UVKONFGUXGYPFV-LPEHRKFASA-N 1 3 168.284 0.936 20 0 ACADHO COCC[C@@H](C)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85282101 486868137 /nfs/dbraw/zinc/86/81/37/486868137.db2.gz DHLSRUYHCLXTQM-MXWKQRLJSA-N 1 3 198.310 0.563 20 0 ACADHO CC[C@@H](C)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85281998 486868303 /nfs/dbraw/zinc/86/83/03/486868303.db2.gz UVKONFGUXGYPFV-BBBLOLIVSA-N 1 3 168.284 0.936 20 0 ACADHO C[C@@H]1CN(C[C@@H](C)[NH3+])C[C@@H]1C 86009212 486870938 /nfs/dbraw/zinc/87/09/38/486870938.db2.gz YESPPRWBLULMKT-HRDYMLBCSA-N 1 3 156.273 0.921 20 0 ACADHO CN(C[C@H]1CCCN1C)CC(C)(C)[NH3+] 86189497 486874512 /nfs/dbraw/zinc/87/45/12/486874512.db2.gz KOWLLSXKGDJGEC-SNVBAGLBSA-N 1 3 199.342 0.750 20 0 ACADHO CN(C[C@@H]1CCCN1C)CC(C)(C)[NH3+] 86189495 486874849 /nfs/dbraw/zinc/87/48/49/486874849.db2.gz KOWLLSXKGDJGEC-JTQLQIEISA-N 1 3 199.342 0.750 20 0 ACADHO COCCN[C@@H]1CCC[C@H]([NH3+])C1 86401610 486877566 /nfs/dbraw/zinc/87/75/66/486877566.db2.gz AYRQPJCOVHQJSK-DTWKUNHWSA-N 1 3 172.272 0.492 20 0 ACADHO CN(CCC[NH3+])CC(C)(C)O 86273552 486877579 /nfs/dbraw/zinc/87/75/79/486877579.db2.gz YUXBWJYGMMQADZ-UHFFFAOYSA-N 1 3 160.261 0.038 20 0 ACADHO C[N@H+](CC(C)(C)O)CC(C)(C)CN 86274974 486877628 /nfs/dbraw/zinc/87/76/28/486877628.db2.gz TYOHLAVDLKOULB-UHFFFAOYSA-N 1 3 188.315 0.674 20 0 ACADHO C[N@@H+](CC(C)(C)O)CC(C)(C)CN 86274974 486877632 /nfs/dbraw/zinc/87/76/32/486877632.db2.gz TYOHLAVDLKOULB-UHFFFAOYSA-N 1 3 188.315 0.674 20 0 ACADHO COC[C@H](C)N[C@H]1CCC[C@H]([NH3+])C1 86401743 486877673 /nfs/dbraw/zinc/87/76/73/486877673.db2.gz PHTPJOKYDKFGHR-GUBZILKMSA-N 1 3 186.299 0.881 20 0 ACADHO C[NH2+]CCCN(C)CC(C)(C)O 86274724 486877782 /nfs/dbraw/zinc/87/77/82/486877782.db2.gz AOIVDCULUDUTLH-UHFFFAOYSA-N 1 3 174.288 0.299 20 0 ACADHO COC[C@H](C)N[C@@H]1CCC[C@H]([NH3+])C1 86401736 486877841 /nfs/dbraw/zinc/87/78/41/486877841.db2.gz PHTPJOKYDKFGHR-LPEHRKFASA-N 1 3 186.299 0.881 20 0 ACADHO COCCN[C@H]1CCC[C@H]([NH3+])C1 86401611 486877882 /nfs/dbraw/zinc/87/78/82/486877882.db2.gz AYRQPJCOVHQJSK-IUCAKERBSA-N 1 3 172.272 0.492 20 0 ACADHO COC[C@@H](C)N[C@H]1CCC[C@H]([NH3+])C1 86401745 486877982 /nfs/dbraw/zinc/87/79/82/486877982.db2.gz PHTPJOKYDKFGHR-UTLUCORTSA-N 1 3 186.299 0.881 20 0 ACADHO COCCN[C@@H]1CCC[C@@H]([NH3+])C1 86401613 486878061 /nfs/dbraw/zinc/87/80/61/486878061.db2.gz AYRQPJCOVHQJSK-RKDXNWHRSA-N 1 3 172.272 0.492 20 0 ACADHO COCCN[C@H]1CCC[C@@H]([NH3+])C1 86401615 486878133 /nfs/dbraw/zinc/87/81/33/486878133.db2.gz AYRQPJCOVHQJSK-BDAKNGLRSA-N 1 3 172.272 0.492 20 0 ACADHO COC[C@@H](C)N[C@@H]1CCC[C@H]([NH3+])C1 86401741 486878241 /nfs/dbraw/zinc/87/82/41/486878241.db2.gz PHTPJOKYDKFGHR-KXUCPTDWSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H](CO)N[C@H]1CCC[C@H]([NH3+])C1 86402762 486878676 /nfs/dbraw/zinc/87/86/76/486878676.db2.gz WTWAAEIOQCCEOA-VGMNWLOBSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@H](CN[C@@H]1CCC[C@H]([NH3+])C1)N(C)C 86403405 486878723 /nfs/dbraw/zinc/87/87/23/486878723.db2.gz KLVVVYWJWUWQSH-OUAUKWLOSA-N 1 3 199.342 0.796 20 0 ACADHO CCOCCN[C@H]1CCC[C@H]([NH3+])C1 86402911 486878762 /nfs/dbraw/zinc/87/87/62/486878762.db2.gz NKPUQJDFRJLSRD-UWVGGRQHSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@@H](CO)N[C@H]1CCC[C@H]([NH3+])C1 86402760 486878797 /nfs/dbraw/zinc/87/87/97/486878797.db2.gz WTWAAEIOQCCEOA-CIUDSAMLSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@H](CN[C@H]1CCC[C@H]([NH3+])C1)N(C)C 86403409 486878856 /nfs/dbraw/zinc/87/88/56/486878856.db2.gz KLVVVYWJWUWQSH-VWYCJHECSA-N 1 3 199.342 0.796 20 0 ACADHO C[C@H](O)CN[C@H]1CCC[C@H]([NH3+])C1 86402751 486878864 /nfs/dbraw/zinc/87/88/64/486878864.db2.gz VRMLXPLCIHQPOR-CIUDSAMLSA-N 1 3 172.272 0.227 20 0 ACADHO COCCC[NH2+][C@H]1CCC[C@@H](N)C1 86402384 486878952 /nfs/dbraw/zinc/87/89/52/486878952.db2.gz KBOHOAKZAMFZFD-ZJUUUORDSA-N 1 3 186.299 0.882 20 0 ACADHO COCCC[NH2+][C@H]1CCC[C@H](N)C1 86402380 486879014 /nfs/dbraw/zinc/87/90/14/486879014.db2.gz KBOHOAKZAMFZFD-UWVGGRQHSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@@H](CO)N[C@@H]1CCC[C@H]([NH3+])C1 86402754 486879047 /nfs/dbraw/zinc/87/90/47/486879047.db2.gz WTWAAEIOQCCEOA-XHNCKOQMSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@H](CO)N[C@@H]1CCC[C@H]([NH3+])C1 86402756 486879233 /nfs/dbraw/zinc/87/92/33/486879233.db2.gz WTWAAEIOQCCEOA-HRDYMLBCSA-N 1 3 172.272 0.227 20 0 ACADHO COCCC[NH2+][C@@H]1CCC[C@H](N)C1 86402378 486879318 /nfs/dbraw/zinc/87/93/18/486879318.db2.gz KBOHOAKZAMFZFD-VHSXEESVSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@@H](O)CN[C@H]1CCC[C@H]([NH3+])C1 86402753 486879355 /nfs/dbraw/zinc/87/93/55/486879355.db2.gz VRMLXPLCIHQPOR-VGMNWLOBSA-N 1 3 172.272 0.227 20 0 ACADHO COCCC[NH2+][C@@H]1CCC[C@@H](N)C1 86402382 486879365 /nfs/dbraw/zinc/87/93/65/486879365.db2.gz KBOHOAKZAMFZFD-NXEZZACHSA-N 1 3 186.299 0.882 20 0 ACADHO CCOCCN[C@H]1CCC[C@@H]([NH3+])C1 86402915 486879379 /nfs/dbraw/zinc/87/93/79/486879379.db2.gz NKPUQJDFRJLSRD-ZJUUUORDSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@@H](O)CN[C@@H]1CCC[C@H]([NH3+])C1 86402748 486879419 /nfs/dbraw/zinc/87/94/19/486879419.db2.gz VRMLXPLCIHQPOR-HRDYMLBCSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@H](O)CN[C@@H]1CCC[C@H]([NH3+])C1 86402747 486879432 /nfs/dbraw/zinc/87/94/32/486879432.db2.gz VRMLXPLCIHQPOR-XHNCKOQMSA-N 1 3 172.272 0.227 20 0 ACADHO CCOCCN[C@@H]1CCC[C@@H]([NH3+])C1 86402913 486879446 /nfs/dbraw/zinc/87/94/46/486879446.db2.gz NKPUQJDFRJLSRD-NXEZZACHSA-N 1 3 186.299 0.882 20 0 ACADHO CCOCCN[C@@H]1CCC[C@H]([NH3+])C1 86402909 486879469 /nfs/dbraw/zinc/87/94/69/486879469.db2.gz NKPUQJDFRJLSRD-VHSXEESVSA-N 1 3 186.299 0.882 20 0 ACADHO [NH3+]CCOCCN1CCSCC1 86435363 486880183 /nfs/dbraw/zinc/88/01/83/486880183.db2.gz WIYANAPTTMBLEU-UHFFFAOYSA-N 1 3 190.312 0.011 20 0 ACADHO C[C@H](CO)C[NH2+][C@H]1CCC[C@H](N)C1 86404584 486880211 /nfs/dbraw/zinc/88/02/11/486880211.db2.gz YRLUTGGJNALROJ-GUBZILKMSA-N 1 3 186.299 0.474 20 0 ACADHO C[C@H](CO)CN[C@H]1CCC[C@H]([NH3+])C1 86404584 486880215 /nfs/dbraw/zinc/88/02/15/486880215.db2.gz YRLUTGGJNALROJ-GUBZILKMSA-N 1 3 186.299 0.474 20 0 ACADHO C[C@H](CO)C[NH2+][C@@H]1CCC[C@H](N)C1 86404581 486880547 /nfs/dbraw/zinc/88/05/47/486880547.db2.gz YRLUTGGJNALROJ-LPEHRKFASA-N 1 3 186.299 0.474 20 0 ACADHO C[C@H](CO)CN[C@@H]1CCC[C@H]([NH3+])C1 86404581 486880553 /nfs/dbraw/zinc/88/05/53/486880553.db2.gz YRLUTGGJNALROJ-LPEHRKFASA-N 1 3 186.299 0.474 20 0 ACADHO CN1CCC(N[C@H]2CC[NH2+]C2)CC1 86726253 486884093 /nfs/dbraw/zinc/88/40/93/486884093.db2.gz KZLPGTBAKBZSKI-JTQLQIEISA-N 1 3 183.299 0.032 20 0 ACADHO CN1CCC(N[C@@H]2CC[NH2+]C2)CC1 86726250 486884668 /nfs/dbraw/zinc/88/46/68/486884668.db2.gz KZLPGTBAKBZSKI-SNVBAGLBSA-N 1 3 183.299 0.032 20 0 ACADHO CC[C@@H](C)C[NH2+][C@@H]1CCNC1 86729871 486885309 /nfs/dbraw/zinc/88/53/09/486885309.db2.gz JQGQXGJPQONSHY-RKDXNWHRSA-N 1 3 156.273 0.984 20 0 ACADHO CC[C@H](C)C[NH2+][C@H]1CCNC1 86729876 486885748 /nfs/dbraw/zinc/88/57/48/486885748.db2.gz JQGQXGJPQONSHY-IUCAKERBSA-N 1 3 156.273 0.984 20 0 ACADHO CC[C@@H](C)C[NH2+][C@H]1CCNC1 86729875 486885781 /nfs/dbraw/zinc/88/57/81/486885781.db2.gz JQGQXGJPQONSHY-BDAKNGLRSA-N 1 3 156.273 0.984 20 0 ACADHO CC[C@H](C)C[NH2+][C@@H]1CCNC1 86729872 486886300 /nfs/dbraw/zinc/88/63/00/486886300.db2.gz JQGQXGJPQONSHY-DTWKUNHWSA-N 1 3 156.273 0.984 20 0 ACADHO C1C[C@@H]([NH2+]CCC2CC2)CN1 86730737 486886699 /nfs/dbraw/zinc/88/66/99/486886699.db2.gz AGRXDNCBBJBSAU-SECBINFHSA-N 1 3 154.257 0.738 20 0 ACADHO C1C[C@H]([NH2+]CCC2CC2)CN1 86730739 486886776 /nfs/dbraw/zinc/88/67/76/486886776.db2.gz AGRXDNCBBJBSAU-VIFPVBQESA-N 1 3 154.257 0.738 20 0 ACADHO C[NH2+]CCCN(C)C[C@H]1CCOC1 87472298 486896204 /nfs/dbraw/zinc/89/62/04/486896204.db2.gz AYCAIUHPUMOGAU-SNVBAGLBSA-N 1 3 186.299 0.564 20 0 ACADHO CNCCC[N@H+](C)C[C@H]1CCOC1 87472298 486896208 /nfs/dbraw/zinc/89/62/08/486896208.db2.gz AYCAIUHPUMOGAU-SNVBAGLBSA-N 1 3 186.299 0.564 20 0 ACADHO CNCCC[N@@H+](C)C[C@H]1CCOC1 87472298 486896213 /nfs/dbraw/zinc/89/62/13/486896213.db2.gz AYCAIUHPUMOGAU-SNVBAGLBSA-N 1 3 186.299 0.564 20 0 ACADHO C[NH2+]CCCN(C)C[C@@H]1CCOC1 87472297 486896368 /nfs/dbraw/zinc/89/63/68/486896368.db2.gz AYCAIUHPUMOGAU-JTQLQIEISA-N 1 3 186.299 0.564 20 0 ACADHO CNCCC[N@H+](C)C[C@@H]1CCOC1 87472297 486896370 /nfs/dbraw/zinc/89/63/70/486896370.db2.gz AYCAIUHPUMOGAU-JTQLQIEISA-N 1 3 186.299 0.564 20 0 ACADHO CNCCC[N@@H+](C)C[C@@H]1CCOC1 87472297 486896377 /nfs/dbraw/zinc/89/63/77/486896377.db2.gz AYCAIUHPUMOGAU-JTQLQIEISA-N 1 3 186.299 0.564 20 0 ACADHO C[NH2+]CCCN(C)[C@H](C)CCOC 87472396 486896641 /nfs/dbraw/zinc/89/66/41/486896641.db2.gz VMNVXENVHZMMSY-SNVBAGLBSA-N 1 3 188.315 0.953 20 0 ACADHO CNCCC[N@H+](C)[C@H](C)CCOC 87472396 486896643 /nfs/dbraw/zinc/89/66/43/486896643.db2.gz VMNVXENVHZMMSY-SNVBAGLBSA-N 1 3 188.315 0.953 20 0 ACADHO CNCCC[N@@H+](C)[C@H](C)CCOC 87472396 486896646 /nfs/dbraw/zinc/89/66/46/486896646.db2.gz VMNVXENVHZMMSY-SNVBAGLBSA-N 1 3 188.315 0.953 20 0 ACADHO C[NH2+]CCCN(C)[C@@H](C)CCOC 87472395 486896851 /nfs/dbraw/zinc/89/68/51/486896851.db2.gz VMNVXENVHZMMSY-JTQLQIEISA-N 1 3 188.315 0.953 20 0 ACADHO CNCCC[N@H+](C)[C@@H](C)CCOC 87472395 486896855 /nfs/dbraw/zinc/89/68/55/486896855.db2.gz VMNVXENVHZMMSY-JTQLQIEISA-N 1 3 188.315 0.953 20 0 ACADHO CNCCC[N@@H+](C)[C@@H](C)CCOC 87472395 486896857 /nfs/dbraw/zinc/89/68/57/486896857.db2.gz VMNVXENVHZMMSY-JTQLQIEISA-N 1 3 188.315 0.953 20 0 ACADHO COCCCN(C)C1CC([NH3+])C1 87653512 486899224 /nfs/dbraw/zinc/89/92/24/486899224.db2.gz RUCHLUHAWLKJSW-UHFFFAOYSA-N 1 3 172.272 0.444 20 0 ACADHO C[C@@H](O)CN(C)C[C@@H]1CCC[NH2+]C1 87647861 486899390 /nfs/dbraw/zinc/89/93/90/486899390.db2.gz AIQXMQPQQXFRPH-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO C[C@H](O)CN(C)C[C@@H]1CCC[NH2+]C1 87647859 486899707 /nfs/dbraw/zinc/89/97/07/486899707.db2.gz AIQXMQPQQXFRPH-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO NC[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1CCOC1 87783169 486901831 /nfs/dbraw/zinc/90/18/31/486901831.db2.gz LYBAGBYROILDJX-AXFHLTTASA-N 1 3 198.310 0.882 20 0 ACADHO [NH3+]C[C@@H]1CCCC[C@@H]1N[C@@H]1CCOC1 87783169 486901837 /nfs/dbraw/zinc/90/18/37/486901837.db2.gz LYBAGBYROILDJX-AXFHLTTASA-N 1 3 198.310 0.882 20 0 ACADHO NC[C@@H]1CCCC[C@H]1[NH2+][C@@H]1CCOC1 87783171 486901890 /nfs/dbraw/zinc/90/18/90/486901890.db2.gz LYBAGBYROILDJX-HBNTYKKESA-N 1 3 198.310 0.882 20 0 ACADHO [NH3+]C[C@@H]1CCCC[C@H]1N[C@@H]1CCOC1 87783171 486901895 /nfs/dbraw/zinc/90/18/95/486901895.db2.gz LYBAGBYROILDJX-HBNTYKKESA-N 1 3 198.310 0.882 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H](N[C@@H]2CCOC2)C1 87784842 486902642 /nfs/dbraw/zinc/90/26/42/486902642.db2.gz QUQMZNAFEKBVHU-OPRDCNLKSA-N 1 3 184.283 0.635 20 0 ACADHO [NH3+][C@@H]1CCC[C@H](N[C@@H]2CCOC2)C1 87784847 486902659 /nfs/dbraw/zinc/90/26/59/486902659.db2.gz QUQMZNAFEKBVHU-KXUCPTDWSA-N 1 3 184.283 0.635 20 0 ACADHO CN(CCC[NH3+])CCCF 88024200 486906615 /nfs/dbraw/zinc/90/66/15/486906615.db2.gz KODZZPHBGCGAPA-UHFFFAOYSA-N 1 3 148.225 0.627 20 0 ACADHO C[NH2+]C[C@@H]1CCN(CCCF)C1 88026348 486906795 /nfs/dbraw/zinc/90/67/95/486906795.db2.gz ZBCNCLOLFUTSPF-VIFPVBQESA-N 1 3 174.263 0.887 20 0 ACADHO C[NH2+]C[C@H]1CCN(CCCF)C1 88026349 486907048 /nfs/dbraw/zinc/90/70/48/486907048.db2.gz ZBCNCLOLFUTSPF-SECBINFHSA-N 1 3 174.263 0.887 20 0 ACADHO [NH3+]C[C@H]1CCN(CCCF)C1 88026332 486907217 /nfs/dbraw/zinc/90/72/17/486907217.db2.gz SRHRAYHKIJWERB-MRVPVSSYSA-N 1 3 160.236 0.627 20 0 ACADHO NC[C@H]1CC[N@H+](CCCF)C1 88026332 486907219 /nfs/dbraw/zinc/90/72/19/486907219.db2.gz SRHRAYHKIJWERB-MRVPVSSYSA-N 1 3 160.236 0.627 20 0 ACADHO NC[C@H]1CC[N@@H+](CCCF)C1 88026332 486907221 /nfs/dbraw/zinc/90/72/21/486907221.db2.gz SRHRAYHKIJWERB-MRVPVSSYSA-N 1 3 160.236 0.627 20 0 ACADHO [NH3+]C[C@@H]1CCN(CCCF)C1 88026331 486907270 /nfs/dbraw/zinc/90/72/70/486907270.db2.gz SRHRAYHKIJWERB-QMMMGPOBSA-N 1 3 160.236 0.627 20 0 ACADHO NC[C@@H]1CC[N@H+](CCCF)C1 88026331 486907272 /nfs/dbraw/zinc/90/72/72/486907272.db2.gz SRHRAYHKIJWERB-QMMMGPOBSA-N 1 3 160.236 0.627 20 0 ACADHO NC[C@@H]1CC[N@@H+](CCCF)C1 88026331 486907274 /nfs/dbraw/zinc/90/72/74/486907274.db2.gz SRHRAYHKIJWERB-QMMMGPOBSA-N 1 3 160.236 0.627 20 0 ACADHO CC[C@@H]1CN(CCOC)CC[C@@H]1[NH3+] 89065033 486910595 /nfs/dbraw/zinc/91/05/95/486910595.db2.gz IIBGOOAQKKAXLQ-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO CC[C@H]1CN(CCOC)CC[C@@H]1[NH3+] 89065034 486911331 /nfs/dbraw/zinc/91/13/31/486911331.db2.gz IIBGOOAQKKAXLQ-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO C[NH2+]C[C@H](C)NCC(C)C 88369807 486911371 /nfs/dbraw/zinc/91/13/71/486911371.db2.gz ZGDHMGKDEVKRFA-QMMMGPOBSA-N 1 3 144.262 0.840 20 0 ACADHO O[C@@H]1CCCN(C[C@@H]2CC[NH2+]C2)C1 107130522 486920407 /nfs/dbraw/zinc/92/04/07/486920407.db2.gz GFICCDGVQPQSQQ-NXEZZACHSA-N 1 3 184.283 0.053 20 0 ACADHO O[C@H]1CCCN(C[C@@H]2CC[NH2+]C2)C1 107130519 486920594 /nfs/dbraw/zinc/92/05/94/486920594.db2.gz GFICCDGVQPQSQQ-ZJUUUORDSA-N 1 3 184.283 0.053 20 0 ACADHO COC[C@H](C)[N@@H+]1C[C@H](CN)C[C@H]1C 122354689 486932147 /nfs/dbraw/zinc/93/21/47/486932147.db2.gz QZZZXLSIAMCPCM-UTLUCORTSA-N 1 3 186.299 0.690 20 0 ACADHO COC[C@H](C)[N@H+]1C[C@H](CN)C[C@H]1C 122354689 486932151 /nfs/dbraw/zinc/93/21/51/486932151.db2.gz QZZZXLSIAMCPCM-UTLUCORTSA-N 1 3 186.299 0.690 20 0 ACADHO COC[C@H](C)[N@@H+]1C[C@@H](CN)C[C@@H]1C 122354550 486932206 /nfs/dbraw/zinc/93/22/06/486932206.db2.gz QZZZXLSIAMCPCM-LPEHRKFASA-N 1 3 186.299 0.690 20 0 ACADHO COC[C@H](C)[N@H+]1C[C@@H](CN)C[C@@H]1C 122354550 486932211 /nfs/dbraw/zinc/93/22/11/486932211.db2.gz QZZZXLSIAMCPCM-LPEHRKFASA-N 1 3 186.299 0.690 20 0 ACADHO COCCN1C[C@H](C[NH3+])C[C@@H]1C 122343727 486932395 /nfs/dbraw/zinc/93/23/95/486932395.db2.gz VRZFWQBPULPAMB-IUCAKERBSA-N 1 3 172.272 0.302 20 0 ACADHO COCC[N@@H+]1C[C@H](CN)C[C@@H]1C 122343727 486932401 /nfs/dbraw/zinc/93/24/01/486932401.db2.gz VRZFWQBPULPAMB-IUCAKERBSA-N 1 3 172.272 0.302 20 0 ACADHO COCC[N@H+]1C[C@H](CN)C[C@@H]1C 122343727 486932406 /nfs/dbraw/zinc/93/24/06/486932406.db2.gz VRZFWQBPULPAMB-IUCAKERBSA-N 1 3 172.272 0.302 20 0 ACADHO C[C@@H]1C[C@@H](CN)C[N@@H+]1C[C@@H]1CCOC1 122350879 486932562 /nfs/dbraw/zinc/93/25/62/486932562.db2.gz RETOOCKQRBYLHL-VWYCJHECSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[C@@H](CN)C[N@H+]1C[C@@H]1CCOC1 122350879 486932564 /nfs/dbraw/zinc/93/25/64/486932564.db2.gz RETOOCKQRBYLHL-VWYCJHECSA-N 1 3 198.310 0.692 20 0 ACADHO COCCN1C[C@H](C[NH3+])C[C@H]1C 122343525 486932685 /nfs/dbraw/zinc/93/26/85/486932685.db2.gz VRZFWQBPULPAMB-BDAKNGLRSA-N 1 3 172.272 0.302 20 0 ACADHO COCC[N@@H+]1C[C@H](CN)C[C@H]1C 122343525 486932690 /nfs/dbraw/zinc/93/26/90/486932690.db2.gz VRZFWQBPULPAMB-BDAKNGLRSA-N 1 3 172.272 0.302 20 0 ACADHO COCC[N@H+]1C[C@H](CN)C[C@H]1C 122343525 486932694 /nfs/dbraw/zinc/93/26/94/486932694.db2.gz VRZFWQBPULPAMB-BDAKNGLRSA-N 1 3 172.272 0.302 20 0 ACADHO C[C@@H]1C[C@H](CN)C[N@@H+]1C[C@@H]1CCOC1 122350437 486932735 /nfs/dbraw/zinc/93/27/35/486932735.db2.gz RETOOCKQRBYLHL-OUAUKWLOSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[C@H](CN)C[N@H+]1C[C@@H]1CCOC1 122350437 486932738 /nfs/dbraw/zinc/93/27/38/486932738.db2.gz RETOOCKQRBYLHL-OUAUKWLOSA-N 1 3 198.310 0.692 20 0 ACADHO COC[C@H](C)[N@@H+]1C[C@H](CN)C[C@@H]1C 122354896 486932793 /nfs/dbraw/zinc/93/27/93/486932793.db2.gz QZZZXLSIAMCPCM-GUBZILKMSA-N 1 3 186.299 0.690 20 0 ACADHO COC[C@H](C)[N@H+]1C[C@H](CN)C[C@@H]1C 122354896 486932794 /nfs/dbraw/zinc/93/27/94/486932794.db2.gz QZZZXLSIAMCPCM-GUBZILKMSA-N 1 3 186.299 0.690 20 0 ACADHO COCCN1C[C@@H](C[NH3+])C[C@@H]1C 122343334 486932804 /nfs/dbraw/zinc/93/28/04/486932804.db2.gz VRZFWQBPULPAMB-DTWKUNHWSA-N 1 3 172.272 0.302 20 0 ACADHO COCC[N@@H+]1C[C@@H](CN)C[C@@H]1C 122343334 486932807 /nfs/dbraw/zinc/93/28/07/486932807.db2.gz VRZFWQBPULPAMB-DTWKUNHWSA-N 1 3 172.272 0.302 20 0 ACADHO COCC[N@H+]1C[C@@H](CN)C[C@@H]1C 122343334 486932808 /nfs/dbraw/zinc/93/28/08/486932808.db2.gz VRZFWQBPULPAMB-DTWKUNHWSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@H](C)[N@@H+]1C[C@@H](CN)C[C@H]1C 122354407 486932852 /nfs/dbraw/zinc/93/28/52/486932852.db2.gz QZZZXLSIAMCPCM-KXUCPTDWSA-N 1 3 186.299 0.690 20 0 ACADHO COC[C@H](C)[N@H+]1C[C@@H](CN)C[C@H]1C 122354407 486932854 /nfs/dbraw/zinc/93/28/54/486932854.db2.gz QZZZXLSIAMCPCM-KXUCPTDWSA-N 1 3 186.299 0.690 20 0 ACADHO COCCN1C[C@@H](C[NH3+])C[C@H]1C 122343097 486932948 /nfs/dbraw/zinc/93/29/48/486932948.db2.gz VRZFWQBPULPAMB-RKDXNWHRSA-N 1 3 172.272 0.302 20 0 ACADHO COCC[N@@H+]1C[C@@H](CN)C[C@H]1C 122343097 486932949 /nfs/dbraw/zinc/93/29/49/486932949.db2.gz VRZFWQBPULPAMB-RKDXNWHRSA-N 1 3 172.272 0.302 20 0 ACADHO COCC[N@H+]1C[C@@H](CN)C[C@H]1C 122343097 486932951 /nfs/dbraw/zinc/93/29/51/486932951.db2.gz VRZFWQBPULPAMB-RKDXNWHRSA-N 1 3 172.272 0.302 20 0 ACADHO NCCC[NH2+]C1(CO)CCCCC1 135301225 486942654 /nfs/dbraw/zinc/94/26/54/486942654.db2.gz CMPIHRHZYNNIKY-UHFFFAOYSA-N 1 3 186.299 0.620 20 0 ACADHO CC[C@H]1CN(CCC[NH3+])CCCO1 145449471 486951165 /nfs/dbraw/zinc/95/11/65/486951165.db2.gz PNQWGLXRIQSBFJ-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO CC[C@@H]1CN(CCC[NH3+])CCCO1 145449274 486951414 /nfs/dbraw/zinc/95/14/14/486951414.db2.gz PNQWGLXRIQSBFJ-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO COCCN1CC[C@@H]([C@@H](C)[NH3+])C1 156914524 486963308 /nfs/dbraw/zinc/96/33/08/486963308.db2.gz GMWMETHNJLHTKU-RKDXNWHRSA-N 1 3 172.272 0.302 20 0 ACADHO COCCN1CC[C@@H]([C@H](C)[NH3+])C1 156914374 486963388 /nfs/dbraw/zinc/96/33/88/486963388.db2.gz GMWMETHNJLHTKU-DTWKUNHWSA-N 1 3 172.272 0.302 20 0 ACADHO COCCN1CC[C@H]([C@@H](C)[NH3+])C1 156914809 486963497 /nfs/dbraw/zinc/96/34/97/486963497.db2.gz GMWMETHNJLHTKU-BDAKNGLRSA-N 1 3 172.272 0.302 20 0 ACADHO COCCN1CC[C@H]([C@H](C)[NH3+])C1 156914669 486963531 /nfs/dbraw/zinc/96/35/31/486963531.db2.gz GMWMETHNJLHTKU-IUCAKERBSA-N 1 3 172.272 0.302 20 0 ACADHO COCCCC[N@H+](C)CCCN 158523607 486970674 /nfs/dbraw/zinc/97/06/74/486970674.db2.gz XRRDEHOMFDTCBT-UHFFFAOYSA-N 1 3 174.288 0.694 20 0 ACADHO COCCCC[N@@H+](C)CCCN 158523607 486970683 /nfs/dbraw/zinc/97/06/83/486970683.db2.gz XRRDEHOMFDTCBT-UHFFFAOYSA-N 1 3 174.288 0.694 20 0 ACADHO COCCCCN(C)CCC[NH3+] 158523607 486970687 /nfs/dbraw/zinc/97/06/87/486970687.db2.gz XRRDEHOMFDTCBT-UHFFFAOYSA-N 1 3 174.288 0.694 20 0 ACADHO OC[C@H]1CCN(C[C@@H]2CCC[NH2+]C2)C1 159490401 486973923 /nfs/dbraw/zinc/97/39/23/486973923.db2.gz XMQWPICMELSRLH-MNOVXSKESA-N 1 3 198.310 0.300 20 0 ACADHO OC[C@H]1CC[N@H+](C[C@@H]2CCCNC2)C1 159490401 486973930 /nfs/dbraw/zinc/97/39/30/486973930.db2.gz XMQWPICMELSRLH-MNOVXSKESA-N 1 3 198.310 0.300 20 0 ACADHO OC[C@H]1CC[N@@H+](C[C@@H]2CCCNC2)C1 159490401 486973938 /nfs/dbraw/zinc/97/39/38/486973938.db2.gz XMQWPICMELSRLH-MNOVXSKESA-N 1 3 198.310 0.300 20 0 ACADHO C[NH2+]C[C@@H](C)NCC1CC1 162092297 486980800 /nfs/dbraw/zinc/98/08/00/486980800.db2.gz FISVHEQEKQSUAP-SSDOTTSWSA-N 1 3 142.246 0.594 20 0 ACADHO C[NH2+]C[C@H](C)NCC1CC1 162092177 486981392 /nfs/dbraw/zinc/98/13/92/486981392.db2.gz FISVHEQEKQSUAP-ZETCQYMHSA-N 1 3 142.246 0.594 20 0 ACADHO C[NH2+]C[C@H](C)NC[C@H]1C[C@H]1C 162152551 486982212 /nfs/dbraw/zinc/98/22/12/486982212.db2.gz LVTCVQQPCNRVHY-HRDYMLBCSA-N 1 3 156.273 0.840 20 0 ACADHO C[NH2+]C[C@H](C)NC[C@@H]1C[C@H]1C 162152793 486982353 /nfs/dbraw/zinc/98/23/53/486982353.db2.gz LVTCVQQPCNRVHY-VGMNWLOBSA-N 1 3 156.273 0.840 20 0 ACADHO C[NH2+]C[C@H](C)NC[C@H]1C[C@@H]1C 162152668 486982735 /nfs/dbraw/zinc/98/27/35/486982735.db2.gz LVTCVQQPCNRVHY-XHNCKOQMSA-N 1 3 156.273 0.840 20 0 ACADHO C[NH2+]C[C@H](C)NC[C@@H]1C[C@@H]1C 162152925 486983032 /nfs/dbraw/zinc/98/30/32/486983032.db2.gz LVTCVQQPCNRVHY-CIUDSAMLSA-N 1 3 156.273 0.840 20 0 ACADHO C[C@@H]1C[C@@H]1CN[C@@H]1CCC[NH2+]C1 166829810 486996064 /nfs/dbraw/zinc/99/60/64/486996064.db2.gz LQNONGBGLDCVFX-OPRDCNLKSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@H]1C[C@H]1CN[C@@H]1CCC[NH2+]C1 166830169 486996302 /nfs/dbraw/zinc/99/63/02/486996302.db2.gz LQNONGBGLDCVFX-LPEHRKFASA-N 1 3 168.284 0.984 20 0 ACADHO C[C@H]1C[C@@H]1CN[C@@H]1CCC[NH2+]C1 166829937 486996655 /nfs/dbraw/zinc/99/66/55/486996655.db2.gz LQNONGBGLDCVFX-IVZWLZJFSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@@H]1C[C@H]1CN[C@@H]1CCC[NH2+]C1 166830060 486996681 /nfs/dbraw/zinc/99/66/81/486996681.db2.gz LQNONGBGLDCVFX-KXUCPTDWSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@@H]1C[C@H]1C[N@@H+]1CC[C@H](CN)C1 167070547 486998250 /nfs/dbraw/zinc/99/82/50/486998250.db2.gz HINFBZZOUFHPKR-BBBLOLIVSA-N 1 3 168.284 0.923 20 0 ACADHO C[C@@H]1C[C@H]1C[N@H+]1CC[C@H](CN)C1 167070547 486998252 /nfs/dbraw/zinc/99/82/52/486998252.db2.gz HINFBZZOUFHPKR-BBBLOLIVSA-N 1 3 168.284 0.923 20 0 ACADHO C[C@@H]1C[C@@H]1C[N@@H+]1CC[C@H](CN)C1 167070356 486998365 /nfs/dbraw/zinc/99/83/65/486998365.db2.gz HINFBZZOUFHPKR-OPRDCNLKSA-N 1 3 168.284 0.923 20 0 ACADHO C[C@@H]1C[C@@H]1C[N@H+]1CC[C@H](CN)C1 167070356 486998367 /nfs/dbraw/zinc/99/83/67/486998367.db2.gz HINFBZZOUFHPKR-OPRDCNLKSA-N 1 3 168.284 0.923 20 0 ACADHO N[C@H]1CCC[C@@H]([NH2+]CC2(CO)CC2)C1 168834704 487004816 /nfs/dbraw/zinc/00/48/16/487004816.db2.gz VGIOYMHVYDPJRB-VHSXEESVSA-N 1 3 198.310 0.618 20 0 ACADHO C[C@H](CO)N[C@@H]1CCC[C@@H]([NH3+])C1 167629977 487000342 /nfs/dbraw/zinc/00/03/42/487000342.db2.gz WTWAAEIOQCCEOA-IWSPIJDZSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@H](CO)N[C@H]1CCC[C@@H]([NH3+])C1 167630082 487000858 /nfs/dbraw/zinc/00/08/58/487000858.db2.gz WTWAAEIOQCCEOA-HLTSFMKQSA-N 1 3 172.272 0.227 20 0 ACADHO [NH3+][C@H]1CCC[C@@H](NCC2(CO)CC2)C1 168834704 487004812 /nfs/dbraw/zinc/00/48/12/487004812.db2.gz VGIOYMHVYDPJRB-VHSXEESVSA-N 1 3 198.310 0.618 20 0 ACADHO [NH3+][C@@H]1CCC[C@H](NCC2(CO)CC2)C1 168834974 487004925 /nfs/dbraw/zinc/00/49/25/487004925.db2.gz VGIOYMHVYDPJRB-ZJUUUORDSA-N 1 3 198.310 0.618 20 0 ACADHO N[C@@H]1CCC[C@H]([NH2+]CC2(CO)CC2)C1 168834974 487004929 /nfs/dbraw/zinc/00/49/29/487004929.db2.gz VGIOYMHVYDPJRB-ZJUUUORDSA-N 1 3 198.310 0.618 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H](NCC2(CO)CC2)C1 168834798 487005017 /nfs/dbraw/zinc/00/50/17/487005017.db2.gz VGIOYMHVYDPJRB-NXEZZACHSA-N 1 3 198.310 0.618 20 0 ACADHO N[C@@H]1CCC[C@@H]([NH2+]CC2(CO)CC2)C1 168834798 487005020 /nfs/dbraw/zinc/00/50/20/487005020.db2.gz VGIOYMHVYDPJRB-NXEZZACHSA-N 1 3 198.310 0.618 20 0 ACADHO [NH3+][C@H]1CCC[C@H](NCC2(CO)CC2)C1 168834892 487005414 /nfs/dbraw/zinc/00/54/14/487005414.db2.gz VGIOYMHVYDPJRB-UWVGGRQHSA-N 1 3 198.310 0.618 20 0 ACADHO N[C@H]1CCC[C@H]([NH2+]CC2(CO)CC2)C1 168834892 487005419 /nfs/dbraw/zinc/00/54/19/487005419.db2.gz VGIOYMHVYDPJRB-UWVGGRQHSA-N 1 3 198.310 0.618 20 0 ACADHO C[C@@H](O)CN[C@H]1CC[N@@H+]2CCCC[C@@H]12 219249169 487029596 /nfs/dbraw/zinc/02/95/96/487029596.db2.gz UZDSWLHLNKWPOR-VWYCJHECSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@H]1CC[N@H+]2CCCC[C@@H]12 219249169 487029599 /nfs/dbraw/zinc/02/95/99/487029599.db2.gz UZDSWLHLNKWPOR-VWYCJHECSA-N 1 3 198.310 0.584 20 0 ACADHO COCCCN1CCC(C)([NH3+])CC1 219266675 487029661 /nfs/dbraw/zinc/02/96/61/487029661.db2.gz HGIBIUQXCNMXCG-UHFFFAOYSA-N 1 3 186.299 0.836 20 0 ACADHO C[C@@H](O)CN[C@@H]1CC[N@@H+]2CCCC[C@@H]12 219249028 487029766 /nfs/dbraw/zinc/02/97/66/487029766.db2.gz UZDSWLHLNKWPOR-MXWKQRLJSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@@H]1CC[N@H+]2CCCC[C@@H]12 219249028 487029770 /nfs/dbraw/zinc/02/97/70/487029770.db2.gz UZDSWLHLNKWPOR-MXWKQRLJSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](CC(N)=O)N[C@H]1CCC[C@@H]([NH3+])C1 220413356 487030240 /nfs/dbraw/zinc/03/02/40/487030240.db2.gz SGWKVOZPGPRQNB-HLTSFMKQSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H](CC(N)=O)[NH2+][C@H]1CCC[C@@H](N)C1 220413356 487030243 /nfs/dbraw/zinc/03/02/43/487030243.db2.gz SGWKVOZPGPRQNB-HLTSFMKQSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H](CC(N)=O)N[C@@H]1CCC[C@@H]([NH3+])C1 220413224 487030265 /nfs/dbraw/zinc/03/02/65/487030265.db2.gz SGWKVOZPGPRQNB-IWSPIJDZSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H](CC(N)=O)[NH2+][C@@H]1CCC[C@@H](N)C1 220413224 487030267 /nfs/dbraw/zinc/03/02/67/487030267.db2.gz SGWKVOZPGPRQNB-IWSPIJDZSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H]1C[C@@H]1C[NH2+][C@H](C)CCN 220507386 487030772 /nfs/dbraw/zinc/03/07/72/487030772.db2.gz QNIOBDLBDLVVDM-DJLDLDEBSA-N 1 3 156.273 0.969 20 0 ACADHO C[C@H]1C[C@H]1C[NH2+][C@H](C)CCN 220507266 487031074 /nfs/dbraw/zinc/03/10/74/487031074.db2.gz QNIOBDLBDLVVDM-YIZRAAEISA-N 1 3 156.273 0.969 20 0 ACADHO OCC1(NC[C@@H]2CCC[NH2+]C2)CCC1 220391368 487031214 /nfs/dbraw/zinc/03/12/14/487031214.db2.gz ANYZFNNCZBCGDX-SNVBAGLBSA-N 1 3 198.310 0.491 20 0 ACADHO OCC1([NH2+]C[C@@H]2CCCNC2)CCC1 220391368 487031217 /nfs/dbraw/zinc/03/12/17/487031217.db2.gz ANYZFNNCZBCGDX-SNVBAGLBSA-N 1 3 198.310 0.491 20 0 ACADHO C[C@H]([NH2+][C@H]1CCNC1)[C@@H]1CCOC1 222816108 487034239 /nfs/dbraw/zinc/03/42/39/487034239.db2.gz XTBUBSYIAHDFAJ-AEJSXWLSSA-N 1 3 184.283 0.363 20 0 ACADHO C[C@@H]([NH2+][C@H]1CCNC1)[C@@H]1CCOC1 222816054 487034360 /nfs/dbraw/zinc/03/43/60/487034360.db2.gz XTBUBSYIAHDFAJ-BBBLOLIVSA-N 1 3 184.283 0.363 20 0 ACADHO COC[C@H](C)N[C@H]1CCC[C@@H]([NH3+])C1 222880117 487034504 /nfs/dbraw/zinc/03/45/04/487034504.db2.gz PHTPJOKYDKFGHR-AEJSXWLSSA-N 1 3 186.299 0.881 20 0 ACADHO COC[C@@H](C)N[C@@H]1CCC[C@@H]([NH3+])C1 222879939 487034541 /nfs/dbraw/zinc/03/45/41/487034541.db2.gz PHTPJOKYDKFGHR-OPRDCNLKSA-N 1 3 186.299 0.881 20 0 ACADHO COC[C@H](C)N[C@@H]1CCC[C@@H]([NH3+])C1 222879996 487034550 /nfs/dbraw/zinc/03/45/50/487034550.db2.gz PHTPJOKYDKFGHR-IVZWLZJFSA-N 1 3 186.299 0.881 20 0 ACADHO COC[C@@H](C)N[C@H]1CCC[C@@H]([NH3+])C1 222880058 487034558 /nfs/dbraw/zinc/03/45/58/487034558.db2.gz PHTPJOKYDKFGHR-BBBLOLIVSA-N 1 3 186.299 0.881 20 0 ACADHO CO[C@H](C)CN[C@@H]1CCC[C@@H]([NH3+])C1 223949774 487036655 /nfs/dbraw/zinc/03/66/55/487036655.db2.gz KFUHJCZQJMPMLX-OPRDCNLKSA-N 1 3 186.299 0.881 20 0 ACADHO CO[C@@H](C)C[NH2+][C@@H]1CCC[C@@H]1CN 223972862 487036781 /nfs/dbraw/zinc/03/67/81/487036781.db2.gz LNCFIPZOLUBVTL-IVZWLZJFSA-N 1 3 186.299 0.738 20 0 ACADHO CO[C@H](C)C[NH2+][C@@H]1CCC[C@@H]1CN 223972915 487036820 /nfs/dbraw/zinc/03/68/20/487036820.db2.gz LNCFIPZOLUBVTL-OPRDCNLKSA-N 1 3 186.299 0.738 20 0 ACADHO CO[C@@H](C)C[NH2+][C@H]1CCC[C@@H]1CN 223972980 487036849 /nfs/dbraw/zinc/03/68/49/487036849.db2.gz LNCFIPZOLUBVTL-AEJSXWLSSA-N 1 3 186.299 0.738 20 0 ACADHO CO[C@@H](C)CN[C@@H]1CCC[C@@H]([NH3+])C1 223949728 487036895 /nfs/dbraw/zinc/03/68/95/487036895.db2.gz KFUHJCZQJMPMLX-IVZWLZJFSA-N 1 3 186.299 0.881 20 0 ACADHO CO[C@H](C)C[NH2+][C@H]1CCC[C@@H]1CN 223973027 487037091 /nfs/dbraw/zinc/03/70/91/487037091.db2.gz LNCFIPZOLUBVTL-BBBLOLIVSA-N 1 3 186.299 0.738 20 0 ACADHO CO[C@H](C)CN[C@H]1CCC[C@@H]([NH3+])C1 223949894 487037156 /nfs/dbraw/zinc/03/71/56/487037156.db2.gz KFUHJCZQJMPMLX-BBBLOLIVSA-N 1 3 186.299 0.881 20 0 ACADHO CO[C@@H](C)CN[C@H]1CCC[C@@H]([NH3+])C1 223949833 487037439 /nfs/dbraw/zinc/03/74/39/487037439.db2.gz KFUHJCZQJMPMLX-AEJSXWLSSA-N 1 3 186.299 0.881 20 0 ACADHO COCC[C@H](C)[N@@H+]1CC[C@@H](CN)C1 224207434 487038423 /nfs/dbraw/zinc/03/84/23/487038423.db2.gz IXRQTBHACKNYGF-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO COCC[C@H](C)[N@H+]1CC[C@@H](CN)C1 224207434 487038427 /nfs/dbraw/zinc/03/84/27/487038427.db2.gz IXRQTBHACKNYGF-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO COCC[C@@H](C)[N@@H+]1CC[C@@H](CN)C1 224207389 487038754 /nfs/dbraw/zinc/03/87/54/487038754.db2.gz IXRQTBHACKNYGF-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO COCC[C@@H](C)[N@H+]1CC[C@@H](CN)C1 224207389 487038760 /nfs/dbraw/zinc/03/87/60/487038760.db2.gz IXRQTBHACKNYGF-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO [NH3+]C[C@H]1CCN(CCOCC2CC2)C1 226419658 487050965 /nfs/dbraw/zinc/05/09/65/487050965.db2.gz ZGOJYPFQZWDOQM-LLVKDONJSA-N 1 3 198.310 0.694 20 0 ACADHO [NH3+]C[C@@H]1CCN(CCOCC2CC2)C1 226419654 487051586 /nfs/dbraw/zinc/05/15/86/487051586.db2.gz ZGOJYPFQZWDOQM-NSHDSACASA-N 1 3 198.310 0.694 20 0 ACADHO C[NH2+]C[C@@H]1CCN([C@@H](C)COC)C1 226627574 487052408 /nfs/dbraw/zinc/05/24/08/487052408.db2.gz DWWGGUNONGBYNG-UWVGGRQHSA-N 1 3 186.299 0.563 20 0 ACADHO OC[C@@H]1CCN(C[C@@H]2CCC[NH2+]C2)C1 226495362 487052689 /nfs/dbraw/zinc/05/26/89/487052689.db2.gz XMQWPICMELSRLH-GHMZBOCLSA-N 1 3 198.310 0.300 20 0 ACADHO OC[C@@H]1CC[N@H+](C[C@@H]2CCCNC2)C1 226495362 487052694 /nfs/dbraw/zinc/05/26/94/487052694.db2.gz XMQWPICMELSRLH-GHMZBOCLSA-N 1 3 198.310 0.300 20 0 ACADHO OC[C@@H]1CC[N@@H+](C[C@@H]2CCCNC2)C1 226495362 487052699 /nfs/dbraw/zinc/05/26/99/487052699.db2.gz XMQWPICMELSRLH-GHMZBOCLSA-N 1 3 198.310 0.300 20 0 ACADHO COC[C@H](C)N1CC[C@@H]([C@@H](C)[NH3+])C1 226541095 487052788 /nfs/dbraw/zinc/05/27/88/487052788.db2.gz SXKAFIKWZWTLIZ-IVZWLZJFSA-N 1 3 186.299 0.690 20 0 ACADHO C[C@@H]1CC[C@H](CN2CC[C@@H](C[NH3+])C2)O1 227067832 487053976 /nfs/dbraw/zinc/05/39/76/487053976.db2.gz BZCDTXDHGKQJKA-OUAUKWLOSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1CC[C@@H](CN2CC[C@@H](C[NH3+])C2)O1 227067815 487054150 /nfs/dbraw/zinc/05/41/50/487054150.db2.gz BZCDTXDHGKQJKA-VWYCJHECSA-N 1 3 198.310 0.835 20 0 ACADHO COCCN1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 228474814 487059072 /nfs/dbraw/zinc/05/90/72/487059072.db2.gz UPLMVZXHZKMGLM-HBNTYKKESA-N 1 3 198.310 0.692 20 0 ACADHO CC[C@H](O)CN[C@H]1CCC[C@@H]([NH3+])C1 229963340 487071361 /nfs/dbraw/zinc/07/13/61/487071361.db2.gz VBSOHZOMOREJDK-UTLUCORTSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@@H]1C[C@H]1C[N@@H+]1CC[C@@H](CN)C1 228724199 487062547 /nfs/dbraw/zinc/06/25/47/487062547.db2.gz HINFBZZOUFHPKR-UTLUCORTSA-N 1 3 168.284 0.923 20 0 ACADHO C[C@@H]1C[C@H]1C[N@H+]1CC[C@@H](CN)C1 228724199 487062549 /nfs/dbraw/zinc/06/25/49/487062549.db2.gz HINFBZZOUFHPKR-UTLUCORTSA-N 1 3 168.284 0.923 20 0 ACADHO C[C@H]1C[C@H]1C[NH2+]C[C@H](C)CN 228792762 487062574 /nfs/dbraw/zinc/06/25/74/487062574.db2.gz VFLVCJBIUMRCBJ-VGMNWLOBSA-N 1 3 156.273 0.827 20 0 ACADHO C[C@H]1C[C@@H]1C[NH2+]C[C@H](C)CN 228792768 487062598 /nfs/dbraw/zinc/06/25/98/487062598.db2.gz VFLVCJBIUMRCBJ-HRDYMLBCSA-N 1 3 156.273 0.827 20 0 ACADHO C[C@@H]1C[C@@H]1C[N@@H+]1CC[C@@H](CN)C1 228724180 487062644 /nfs/dbraw/zinc/06/26/44/487062644.db2.gz HINFBZZOUFHPKR-KXUCPTDWSA-N 1 3 168.284 0.923 20 0 ACADHO C[C@@H]1C[C@@H]1C[N@H+]1CC[C@@H](CN)C1 228724180 487062647 /nfs/dbraw/zinc/06/26/47/487062647.db2.gz HINFBZZOUFHPKR-KXUCPTDWSA-N 1 3 168.284 0.923 20 0 ACADHO CC[C@H](O)CN[C@@H]1CCC[C@@H]([NH3+])C1 229963328 487070985 /nfs/dbraw/zinc/07/09/85/487070985.db2.gz VBSOHZOMOREJDK-BBBLOLIVSA-N 1 3 186.299 0.617 20 0 ACADHO CC[C@@H](O)CN[C@H]1CCC[C@@H]([NH3+])C1 229963334 487071025 /nfs/dbraw/zinc/07/10/25/487071025.db2.gz VBSOHZOMOREJDK-KXUCPTDWSA-N 1 3 186.299 0.617 20 0 ACADHO CC[C@@H](O)CN[C@@H]1CCC[C@@H]([NH3+])C1 229963320 487071541 /nfs/dbraw/zinc/07/15/41/487071541.db2.gz VBSOHZOMOREJDK-OPRDCNLKSA-N 1 3 186.299 0.617 20 0 ACADHO CC[C@@H](O)C[NH2+][C@H]1CCC[C@@H]1CN 229969471 487072287 /nfs/dbraw/zinc/07/22/87/487072287.db2.gz DUNFTZPECCJVMO-BBBLOLIVSA-N 1 3 186.299 0.474 20 0 ACADHO CC[C@@H](O)C[NH2+][C@@H]1CCC[C@@H]1CN 229969463 487072559 /nfs/dbraw/zinc/07/25/59/487072559.db2.gz DUNFTZPECCJVMO-OPRDCNLKSA-N 1 3 186.299 0.474 20 0 ACADHO CCC(CC)[C@H](O)CNCCC[NH3+] 230475337 487074055 /nfs/dbraw/zinc/07/40/55/487074055.db2.gz IGXNANPYBWRVDU-SNVBAGLBSA-N 1 3 188.315 0.722 20 0 ACADHO CCC(CC)[C@H](O)C[NH2+]CCCN 230475337 487074060 /nfs/dbraw/zinc/07/40/60/487074060.db2.gz IGXNANPYBWRVDU-SNVBAGLBSA-N 1 3 188.315 0.722 20 0 ACADHO CCC(CC)[C@@H](O)CNCCC[NH3+] 230475293 487074271 /nfs/dbraw/zinc/07/42/71/487074271.db2.gz IGXNANPYBWRVDU-JTQLQIEISA-N 1 3 188.315 0.722 20 0 ACADHO CCC(CC)[C@@H](O)C[NH2+]CCCN 230475293 487074276 /nfs/dbraw/zinc/07/42/76/487074276.db2.gz IGXNANPYBWRVDU-JTQLQIEISA-N 1 3 188.315 0.722 20 0 ACADHO C[C@H]1COCC[C@H]1[NH2+][C@@H]1CCNC1 230507217 487074372 /nfs/dbraw/zinc/07/43/72/487074372.db2.gz SVSFCCCVJXATPE-IVZWLZJFSA-N 1 3 184.283 0.363 20 0 ACADHO C[C@H]1COCC[C@@H]1[NH2+][C@@H]1CCNC1 230507132 487074483 /nfs/dbraw/zinc/07/44/83/487074483.db2.gz SVSFCCCVJXATPE-AEJSXWLSSA-N 1 3 184.283 0.363 20 0 ACADHO C1C[C@H]([NH2+]CC[C@H]2CCOC2)CN1 232450648 487082023 /nfs/dbraw/zinc/08/20/23/487082023.db2.gz LFSJOXQIRKBMJE-UWVGGRQHSA-N 1 3 184.283 0.365 20 0 ACADHO C1C[C@H]([NH2+]CC[C@@H]2CCOC2)CN1 232450645 487082209 /nfs/dbraw/zinc/08/22/09/487082209.db2.gz LFSJOXQIRKBMJE-ZJUUUORDSA-N 1 3 184.283 0.365 20 0 ACADHO C1C[C@@H]([NH2+]CC[C@H]2CCOC2)CN1 232475211 487083002 /nfs/dbraw/zinc/08/30/02/487083002.db2.gz LFSJOXQIRKBMJE-VHSXEESVSA-N 1 3 184.283 0.365 20 0 ACADHO C1C[C@@H]([NH2+]CC[C@@H]2CCOC2)CN1 232475205 487083073 /nfs/dbraw/zinc/08/30/73/487083073.db2.gz LFSJOXQIRKBMJE-NXEZZACHSA-N 1 3 184.283 0.365 20 0 ACADHO CNCCC[NH2+]CC1(C)CC1 234352744 487095749 /nfs/dbraw/zinc/09/57/49/487095749.db2.gz RSZOOZRQJNNTNV-UHFFFAOYSA-N 1 3 156.273 0.986 20 0 ACADHO C[NH2+]CCCNCC1(C)CC1 234352744 487095753 /nfs/dbraw/zinc/09/57/53/487095753.db2.gz RSZOOZRQJNNTNV-UHFFFAOYSA-N 1 3 156.273 0.986 20 0 ACADHO C[C@@H](CN)C[NH2+]CC1(C)CC1 235097154 487100736 /nfs/dbraw/zinc/10/07/36/487100736.db2.gz LLQCZYWFOWPZKL-QMMMGPOBSA-N 1 3 156.273 0.971 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCNC1)C1CCOCC1 235213002 487100800 /nfs/dbraw/zinc/10/08/00/487100800.db2.gz URRSYPYVLPFRCC-MWLCHTKSSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1OCC[C@H]1CN1CCC([NH3+])CC1 235297250 487101365 /nfs/dbraw/zinc/10/13/65/487101365.db2.gz SEQCXXMTWIRYHP-UWVGGRQHSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1OCC[C@H]1C[NH+]1CCC(N)CC1 235297250 487101368 /nfs/dbraw/zinc/10/13/68/487101368.db2.gz SEQCXXMTWIRYHP-UWVGGRQHSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1OCC[C@@H]1CN1CCC([NH3+])CC1 235303085 487101505 /nfs/dbraw/zinc/10/15/05/487101505.db2.gz SEQCXXMTWIRYHP-VHSXEESVSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1OCC[C@@H]1C[NH+]1CCC(N)CC1 235303085 487101513 /nfs/dbraw/zinc/10/15/13/487101513.db2.gz SEQCXXMTWIRYHP-VHSXEESVSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1OCC[C@@H]1C[N@@H+]1CC[C@@H](CN)C1 235303780 487101639 /nfs/dbraw/zinc/10/16/39/487101639.db2.gz MOZHYEJCOLUAGY-GARJFASQSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1OCC[C@@H]1C[N@H+]1CC[C@@H](CN)C1 235303780 487101644 /nfs/dbraw/zinc/10/16/44/487101644.db2.gz MOZHYEJCOLUAGY-GARJFASQSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1OCC[C@H]1C[N@@H+]1CC[C@@H](CN)C1 235298043 487102385 /nfs/dbraw/zinc/10/23/85/487102385.db2.gz MOZHYEJCOLUAGY-DCAQKATOSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1OCC[C@H]1C[N@H+]1CC[C@@H](CN)C1 235298043 487102391 /nfs/dbraw/zinc/10/23/91/487102391.db2.gz MOZHYEJCOLUAGY-DCAQKATOSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCNC1)C1CCOCC1 235525352 487104346 /nfs/dbraw/zinc/10/43/46/487104346.db2.gz URRSYPYVLPFRCC-GXSJLCMTSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H]([NH2+][C@H]1CCNC1)C1CCOCC1 235516146 487105019 /nfs/dbraw/zinc/10/50/19/487105019.db2.gz URRSYPYVLPFRCC-ONGXEEELSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H](CN)C[NH2+]CC1(C)CC1 235461739 487105052 /nfs/dbraw/zinc/10/50/52/487105052.db2.gz LLQCZYWFOWPZKL-MRVPVSSYSA-N 1 3 156.273 0.971 20 0 ACADHO C[C@H]1OCC[C@H]1CN1CCC([NH3+])CC1 235593400 487105762 /nfs/dbraw/zinc/10/57/62/487105762.db2.gz SEQCXXMTWIRYHP-ZJUUUORDSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]1OCC[C@H]1C[NH+]1CCC(N)CC1 235593400 487105766 /nfs/dbraw/zinc/10/57/66/487105766.db2.gz SEQCXXMTWIRYHP-ZJUUUORDSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]1OCC[C@@H]1CN1CCC([NH3+])CC1 235622092 487107043 /nfs/dbraw/zinc/10/70/43/487107043.db2.gz SEQCXXMTWIRYHP-NXEZZACHSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]1OCC[C@@H]1C[NH+]1CCC(N)CC1 235622092 487107046 /nfs/dbraw/zinc/10/70/46/487107046.db2.gz SEQCXXMTWIRYHP-NXEZZACHSA-N 1 3 198.310 0.835 20 0 ACADHO N[C@H]1CCC[C@@H]([NH2+]CCCCO)C1 236318950 487107997 /nfs/dbraw/zinc/10/79/97/487107997.db2.gz ZNBPDLJVJZMLTE-VHSXEESVSA-N 1 3 186.299 0.618 20 0 ACADHO NC[C@@H]1CC[N@H+](CC[C@@H]2CCOC2)C1 236217106 487108264 /nfs/dbraw/zinc/10/82/64/487108264.db2.gz XLUKKMBTOBMKAR-MNOVXSKESA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@@H]1CC[N@@H+](CC[C@@H]2CCOC2)C1 236217106 487108269 /nfs/dbraw/zinc/10/82/69/487108269.db2.gz XLUKKMBTOBMKAR-MNOVXSKESA-N 1 3 198.310 0.694 20 0 ACADHO N[C@@H]1CCC[C@@H]([NH2+]CCCCO)C1 236304297 487108387 /nfs/dbraw/zinc/10/83/87/487108387.db2.gz ZNBPDLJVJZMLTE-NXEZZACHSA-N 1 3 186.299 0.618 20 0 ACADHO NC[C@H]1CC[N@H+](CC[C@@H]2CCOC2)C1 236244141 487108412 /nfs/dbraw/zinc/10/84/12/487108412.db2.gz XLUKKMBTOBMKAR-GHMZBOCLSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CC[N@@H+](CC[C@@H]2CCOC2)C1 236244141 487108414 /nfs/dbraw/zinc/10/84/14/487108414.db2.gz XLUKKMBTOBMKAR-GHMZBOCLSA-N 1 3 198.310 0.694 20 0 ACADHO N[C@H]1CCC[C@H]([NH2+]CCCCO)C1 236328894 487108516 /nfs/dbraw/zinc/10/85/16/487108516.db2.gz ZNBPDLJVJZMLTE-UWVGGRQHSA-N 1 3 186.299 0.618 20 0 ACADHO N[C@@H]1CCC[C@H]([NH2+]CCCCO)C1 236293938 487108618 /nfs/dbraw/zinc/10/86/18/487108618.db2.gz ZNBPDLJVJZMLTE-ZJUUUORDSA-N 1 3 186.299 0.618 20 0 ACADHO COC[C@H]1CCN(C[C@H]2CC[NH2+]C2)C1 250485823 487113448 /nfs/dbraw/zinc/11/34/48/487113448.db2.gz YZXLANKQISJVEQ-QWRGUYRKSA-N 1 3 198.310 0.564 20 0 ACADHO COC[C@@H]1CCN(C[C@H]2CC[NH2+]C2)C1 250485825 487113545 /nfs/dbraw/zinc/11/35/45/487113545.db2.gz YZXLANKQISJVEQ-WDEREUQCSA-N 1 3 198.310 0.564 20 0 ACADHO C[NH2+]C[C@@H]1CCN([C@H](C)COC)C1 250970572 487114324 /nfs/dbraw/zinc/11/43/24/487114324.db2.gz DWWGGUNONGBYNG-ZJUUUORDSA-N 1 3 186.299 0.563 20 0 ACADHO O[C@@H]1CCCN(C[C@H]2CC[NH2+]C2)C1 251074418 487114685 /nfs/dbraw/zinc/11/46/85/487114685.db2.gz GFICCDGVQPQSQQ-VHSXEESVSA-N 1 3 184.283 0.053 20 0 ACADHO O[C@H]1CCCN(C[C@H]2CC[NH2+]C2)C1 251074417 487114860 /nfs/dbraw/zinc/11/48/60/487114860.db2.gz GFICCDGVQPQSQQ-UWVGGRQHSA-N 1 3 184.283 0.053 20 0 ACADHO C[C@H]1CN(C[C@H]2CC[NH2+]C2)CCCO1 251527228 487118412 /nfs/dbraw/zinc/11/84/12/487118412.db2.gz AEINTPQYVXIJOC-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H]1CN(C[C@H]2CC[NH2+]C2)CCCO1 251527216 487118466 /nfs/dbraw/zinc/11/84/66/487118466.db2.gz AEINTPQYVXIJOC-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO COCCCN1CC[C@@H]([NH3+])[C@H](C)C1 251906587 487121086 /nfs/dbraw/zinc/12/10/86/487121086.db2.gz WVOMXEWCLHOOQY-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@@H]1C[N@H+](C[C@@H]2CCOC2)CC[C@H]1N 251932561 487121621 /nfs/dbraw/zinc/12/16/21/487121621.db2.gz YVYOQCFUCDRFIW-OUAUKWLOSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[N@@H+](C[C@@H]2CCOC2)CC[C@H]1N 251932561 487121624 /nfs/dbraw/zinc/12/16/24/487121624.db2.gz YVYOQCFUCDRFIW-OUAUKWLOSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1CN(C[C@@H]2CCOC2)CC[C@H]1[NH3+] 251932561 487121628 /nfs/dbraw/zinc/12/16/28/487121628.db2.gz YVYOQCFUCDRFIW-OUAUKWLOSA-N 1 3 198.310 0.692 20 0 ACADHO CC[C@H](C)C[N@@H+]1CCN(C)C[C@H]1CN 252020144 487121783 /nfs/dbraw/zinc/12/17/83/487121783.db2.gz XGHZPYITCPDUIU-WDEREUQCSA-N 1 3 199.342 0.607 20 0 ACADHO CC[C@H](C)C[N@H+]1CCN(C)C[C@H]1CN 252020144 487121786 /nfs/dbraw/zinc/12/17/86/487121786.db2.gz XGHZPYITCPDUIU-WDEREUQCSA-N 1 3 199.342 0.607 20 0 ACADHO C[C@@H]1C[N@H+](C[C@H]2CCOC2)CC[C@H]1N 251932556 487122447 /nfs/dbraw/zinc/12/24/47/487122447.db2.gz YVYOQCFUCDRFIW-GMTAPVOTSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[N@H+](C[C@H]2CCOC2)CC[C@@H]1N 251932559 487122125 /nfs/dbraw/zinc/12/21/25/487122125.db2.gz YVYOQCFUCDRFIW-MXWKQRLJSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[N@@H+](C[C@H]2CCOC2)CC[C@@H]1N 251932559 487122129 /nfs/dbraw/zinc/12/21/29/487122129.db2.gz YVYOQCFUCDRFIW-MXWKQRLJSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1CN(C[C@H]2CCOC2)CC[C@@H]1[NH3+] 251932559 487122134 /nfs/dbraw/zinc/12/21/34/487122134.db2.gz YVYOQCFUCDRFIW-MXWKQRLJSA-N 1 3 198.310 0.692 20 0 ACADHO CC[C@@H](C)C[N@@H+]1CCN(C)C[C@H]1CN 252020142 487122298 /nfs/dbraw/zinc/12/22/98/487122298.db2.gz XGHZPYITCPDUIU-GHMZBOCLSA-N 1 3 199.342 0.607 20 0 ACADHO CC[C@@H](C)C[N@H+]1CCN(C)C[C@H]1CN 252020142 487122303 /nfs/dbraw/zinc/12/23/03/487122303.db2.gz XGHZPYITCPDUIU-GHMZBOCLSA-N 1 3 199.342 0.607 20 0 ACADHO C[C@@H]1C[N@@H+](C[C@H]2CCOC2)CC[C@H]1N 251932556 487122449 /nfs/dbraw/zinc/12/24/49/487122449.db2.gz YVYOQCFUCDRFIW-GMTAPVOTSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1CN(C[C@H]2CCOC2)CC[C@H]1[NH3+] 251932556 487122452 /nfs/dbraw/zinc/12/24/52/487122452.db2.gz YVYOQCFUCDRFIW-GMTAPVOTSA-N 1 3 198.310 0.692 20 0 ACADHO NC[C@@H]1CC[N@H+](CC[C@H]2CCCO2)C1 252429714 487124261 /nfs/dbraw/zinc/12/42/61/487124261.db2.gz AMKXIKBQTXLEQO-WDEREUQCSA-N 1 3 198.310 0.836 20 0 ACADHO NC[C@@H]1CC[N@@H+](CC[C@H]2CCCO2)C1 252429714 487124262 /nfs/dbraw/zinc/12/42/62/487124262.db2.gz AMKXIKBQTXLEQO-WDEREUQCSA-N 1 3 198.310 0.836 20 0 ACADHO CC[C@H]1CN(CCOC)CC[C@H]1[NH3+] 252678385 487125233 /nfs/dbraw/zinc/12/52/33/487125233.db2.gz IIBGOOAQKKAXLQ-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO CC[C@@H]1CN(CCOC)CC[C@H]1[NH3+] 252678384 487125403 /nfs/dbraw/zinc/12/54/03/487125403.db2.gz IIBGOOAQKKAXLQ-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO CCOCCN1C[C@H](C[NH3+])C[C@H]1C 252696468 487126485 /nfs/dbraw/zinc/12/64/85/487126485.db2.gz AJKATGZPMZINCP-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO CCOCCN1C[C@@H](C[NH3+])C[C@H]1C 252696467 487126494 /nfs/dbraw/zinc/12/64/94/487126494.db2.gz AJKATGZPMZINCP-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@@H]1C[C@H](CN)C[N@@H+]1C[C@H]1CCOC1 252699125 487126666 /nfs/dbraw/zinc/12/66/66/487126666.db2.gz RETOOCKQRBYLHL-GMTAPVOTSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[C@H](CN)C[N@H+]1C[C@H]1CCOC1 252699125 487126668 /nfs/dbraw/zinc/12/66/68/487126668.db2.gz RETOOCKQRBYLHL-GMTAPVOTSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[C@@H](CN)C[N@@H+]1C[C@H]1CCOC1 252699126 487126709 /nfs/dbraw/zinc/12/67/09/487126709.db2.gz RETOOCKQRBYLHL-MXWKQRLJSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[C@@H](CN)C[N@H+]1C[C@H]1CCOC1 252699126 487126715 /nfs/dbraw/zinc/12/67/15/487126715.db2.gz RETOOCKQRBYLHL-MXWKQRLJSA-N 1 3 198.310 0.692 20 0 ACADHO CCOCCN1CC[C@@H]([C@H](C)[NH3+])C1 252766540 487127405 /nfs/dbraw/zinc/12/74/05/487127405.db2.gz JAMLLFVSWGDMIJ-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO CCOCCN1CC[C@H]([C@H](C)[NH3+])C1 252766539 487127527 /nfs/dbraw/zinc/12/75/27/487127527.db2.gz JAMLLFVSWGDMIJ-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@H](C)N1CC[C@H]([C@H](C)[NH3+])C1 252783807 487127539 /nfs/dbraw/zinc/12/75/39/487127539.db2.gz SXKAFIKWZWTLIZ-GUBZILKMSA-N 1 3 186.299 0.690 20 0 ACADHO COC[C@H](C)N1CC[C@@H]([C@H](C)[NH3+])C1 252783808 487127670 /nfs/dbraw/zinc/12/76/70/487127670.db2.gz SXKAFIKWZWTLIZ-LPEHRKFASA-N 1 3 186.299 0.690 20 0 ACADHO COCCN1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 252873312 487128689 /nfs/dbraw/zinc/12/86/89/487128689.db2.gz UPLMVZXHZKMGLM-GARJFASQSA-N 1 3 198.310 0.692 20 0 ACADHO COCCN1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 252873311 487128709 /nfs/dbraw/zinc/12/87/09/487128709.db2.gz UPLMVZXHZKMGLM-DCAQKATOSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[C@H]1CN[C@H]1CCC[NH2+]C1 252958827 487129586 /nfs/dbraw/zinc/12/95/86/487129586.db2.gz LQNONGBGLDCVFX-UTLUCORTSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@@H]1C[C@@H]1CN[C@H]1CCC[NH2+]C1 252958826 487129643 /nfs/dbraw/zinc/12/96/43/487129643.db2.gz LQNONGBGLDCVFX-BBBLOLIVSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@H](CN)C[NH2+]C[C@@H]1C[C@H]1C 252968567 487130205 /nfs/dbraw/zinc/13/02/05/487130205.db2.gz VFLVCJBIUMRCBJ-HLTSFMKQSA-N 1 3 156.273 0.827 20 0 ACADHO C[C@H](CC(N)=O)N[C@H]1CCC[C@H]([NH3+])C1 252981705 487130214 /nfs/dbraw/zinc/13/02/14/487130214.db2.gz SGWKVOZPGPRQNB-VGMNWLOBSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H](CC(N)=O)[NH2+][C@H]1CCC[C@H](N)C1 252981705 487130217 /nfs/dbraw/zinc/13/02/17/487130217.db2.gz SGWKVOZPGPRQNB-VGMNWLOBSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H](CC(N)=O)N[C@@H]1CCC[C@H]([NH3+])C1 252981704 487130225 /nfs/dbraw/zinc/13/02/25/487130225.db2.gz SGWKVOZPGPRQNB-HRDYMLBCSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H](CC(N)=O)[NH2+][C@@H]1CCC[C@H](N)C1 252981704 487130228 /nfs/dbraw/zinc/13/02/28/487130228.db2.gz SGWKVOZPGPRQNB-HRDYMLBCSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H](CCN)[NH2+]C[C@@H]1C[C@H]1C 252981307 487130334 /nfs/dbraw/zinc/13/03/34/487130334.db2.gz QNIOBDLBDLVVDM-HLTSFMKQSA-N 1 3 156.273 0.969 20 0 ACADHO C[C@H](CCN)[NH2+]C[C@H]1C[C@H]1C 252981308 487130492 /nfs/dbraw/zinc/13/04/92/487130492.db2.gz QNIOBDLBDLVVDM-IWSPIJDZSA-N 1 3 156.273 0.969 20 0 ACADHO CC[C@H](O)CN[C@H]1CCC[C@H]([NH3+])C1 253033912 487130519 /nfs/dbraw/zinc/13/05/19/487130519.db2.gz VBSOHZOMOREJDK-GUBZILKMSA-N 1 3 186.299 0.617 20 0 ACADHO CC[C@H](O)CN[C@@H]1CCC[C@H]([NH3+])C1 253033910 487130680 /nfs/dbraw/zinc/13/06/80/487130680.db2.gz VBSOHZOMOREJDK-AEJSXWLSSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@H](CN)C[NH2+]C[C@H]1C[C@H]1C 252968568 487130687 /nfs/dbraw/zinc/13/06/87/487130687.db2.gz VFLVCJBIUMRCBJ-IWSPIJDZSA-N 1 3 156.273 0.827 20 0 ACADHO COCCN1CC[C@@H](C)[C@H](C[NH3+])C1 253197140 487131385 /nfs/dbraw/zinc/13/13/85/487131385.db2.gz AEABOVUBAVCYRO-NXEZZACHSA-N 1 3 186.299 0.550 20 0 ACADHO C[C@H]([NH2+][C@H]1CCNC1)[C@H]1CCOC1 253083168 487131523 /nfs/dbraw/zinc/13/15/23/487131523.db2.gz XTBUBSYIAHDFAJ-GUBZILKMSA-N 1 3 184.283 0.363 20 0 ACADHO COCCN1CC[C@H](C)[C@H](C[NH3+])C1 253197142 487132815 /nfs/dbraw/zinc/13/28/15/487132815.db2.gz AEABOVUBAVCYRO-VHSXEESVSA-N 1 3 186.299 0.550 20 0 ACADHO COCCCNCC(C)(C)[NH3+] 258839821 487136034 /nfs/dbraw/zinc/13/60/34/487136034.db2.gz AMVYUMLCQRJBPS-UHFFFAOYSA-N 1 3 160.261 0.350 20 0 ACADHO C[N@H+](CCC(C)(C)C)C[C@H](O)CN 259063250 487136788 /nfs/dbraw/zinc/13/67/88/487136788.db2.gz QIHOWGPZLQDPKK-SECBINFHSA-N 1 3 188.315 0.674 20 0 ACADHO C[N@@H+](CCC(C)(C)C)C[C@H](O)CN 259063250 487136791 /nfs/dbraw/zinc/13/67/91/487136791.db2.gz QIHOWGPZLQDPKK-SECBINFHSA-N 1 3 188.315 0.674 20 0 ACADHO CN(CCC(C)(C)C)C[C@H](O)C[NH3+] 259063250 487136796 /nfs/dbraw/zinc/13/67/96/487136796.db2.gz QIHOWGPZLQDPKK-SECBINFHSA-N 1 3 188.315 0.674 20 0 ACADHO C[N@H+](CCC1CCC1)C[C@@H](O)CN 259011156 487137146 /nfs/dbraw/zinc/13/71/46/487137146.db2.gz NQGVFQAAHAEIBS-JTQLQIEISA-N 1 3 186.299 0.428 20 0 ACADHO C[N@@H+](CCC1CCC1)C[C@@H](O)CN 259011156 487137150 /nfs/dbraw/zinc/13/71/50/487137150.db2.gz NQGVFQAAHAEIBS-JTQLQIEISA-N 1 3 186.299 0.428 20 0 ACADHO CN(CCC1CCC1)C[C@@H](O)C[NH3+] 259011156 487137155 /nfs/dbraw/zinc/13/71/55/487137155.db2.gz NQGVFQAAHAEIBS-JTQLQIEISA-N 1 3 186.299 0.428 20 0 ACADHO C[N@H+](CCC1CCC1)C[C@H](O)CN 259011157 487137191 /nfs/dbraw/zinc/13/71/91/487137191.db2.gz NQGVFQAAHAEIBS-SNVBAGLBSA-N 1 3 186.299 0.428 20 0 ACADHO C[N@@H+](CCC1CCC1)C[C@H](O)CN 259011157 487137193 /nfs/dbraw/zinc/13/71/93/487137193.db2.gz NQGVFQAAHAEIBS-SNVBAGLBSA-N 1 3 186.299 0.428 20 0 ACADHO CN(CCC1CCC1)C[C@H](O)C[NH3+] 259011157 487137195 /nfs/dbraw/zinc/13/71/95/487137195.db2.gz NQGVFQAAHAEIBS-SNVBAGLBSA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)CCC[N@H+](C)C[C@H](O)CN 258994212 487137235 /nfs/dbraw/zinc/13/72/35/487137235.db2.gz MRQIVGLDVIVKAA-SNVBAGLBSA-N 1 3 188.315 0.674 20 0 ACADHO CC(C)CCC[N@@H+](C)C[C@H](O)CN 258994212 487137236 /nfs/dbraw/zinc/13/72/36/487137236.db2.gz MRQIVGLDVIVKAA-SNVBAGLBSA-N 1 3 188.315 0.674 20 0 ACADHO CC(C)CCCN(C)C[C@H](O)C[NH3+] 258994212 487137237 /nfs/dbraw/zinc/13/72/37/487137237.db2.gz MRQIVGLDVIVKAA-SNVBAGLBSA-N 1 3 188.315 0.674 20 0 ACADHO CC(C)CCC[N@H+](C)C[C@@H](O)CN 258994210 487137351 /nfs/dbraw/zinc/13/73/51/487137351.db2.gz MRQIVGLDVIVKAA-JTQLQIEISA-N 1 3 188.315 0.674 20 0 ACADHO CC(C)CCC[N@@H+](C)C[C@@H](O)CN 258994210 487137353 /nfs/dbraw/zinc/13/73/53/487137353.db2.gz MRQIVGLDVIVKAA-JTQLQIEISA-N 1 3 188.315 0.674 20 0 ACADHO CC(C)CCCN(C)C[C@@H](O)C[NH3+] 258994210 487137355 /nfs/dbraw/zinc/13/73/55/487137355.db2.gz MRQIVGLDVIVKAA-JTQLQIEISA-N 1 3 188.315 0.674 20 0 ACADHO C[N@H+](CCC(C)(C)C)C[C@@H](O)CN 259063252 487137370 /nfs/dbraw/zinc/13/73/70/487137370.db2.gz QIHOWGPZLQDPKK-VIFPVBQESA-N 1 3 188.315 0.674 20 0 ACADHO C[N@@H+](CCC(C)(C)C)C[C@@H](O)CN 259063252 487137371 /nfs/dbraw/zinc/13/73/71/487137371.db2.gz QIHOWGPZLQDPKK-VIFPVBQESA-N 1 3 188.315 0.674 20 0 ACADHO CN(CCC(C)(C)C)C[C@@H](O)C[NH3+] 259063252 487137373 /nfs/dbraw/zinc/13/73/73/487137373.db2.gz QIHOWGPZLQDPKK-VIFPVBQESA-N 1 3 188.315 0.674 20 0 ACADHO C[NH+]1CCC(NC/C=C/CO)CC1 259893640 487138317 /nfs/dbraw/zinc/13/83/17/487138317.db2.gz ZGWSBGMHYGEHGB-NSCUHMNNSA-N 1 3 184.283 0.219 20 0 ACADHO CO[C@H](C)C[NH2+][C@H]1CCC[C@H]1CN 299893464 487140045 /nfs/dbraw/zinc/14/00/45/487140045.db2.gz LNCFIPZOLUBVTL-UTLUCORTSA-N 1 3 186.299 0.738 20 0 ACADHO CO[C@H](C)CN[C@@H]1CCC[C@H]([NH3+])C1 299893339 487140392 /nfs/dbraw/zinc/14/03/92/487140392.db2.gz KFUHJCZQJMPMLX-KXUCPTDWSA-N 1 3 186.299 0.881 20 0 ACADHO CO[C@H](C)C[NH2+][C@@H]1CCC[C@H]1CN 299893463 487140398 /nfs/dbraw/zinc/14/03/98/487140398.db2.gz LNCFIPZOLUBVTL-KXUCPTDWSA-N 1 3 186.299 0.738 20 0 ACADHO CO[C@H](C)CN[C@H]1CCC[C@H]([NH3+])C1 299893340 487140699 /nfs/dbraw/zinc/14/06/99/487140699.db2.gz KFUHJCZQJMPMLX-UTLUCORTSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@@H]([NH2+][C@H]1CCNC1)C1CCOCC1 300365876 487142845 /nfs/dbraw/zinc/14/28/45/487142845.db2.gz URRSYPYVLPFRCC-KOLCDFICSA-N 1 3 198.310 0.753 20 0 ACADHO CCC[C@@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 300344676 487142863 /nfs/dbraw/zinc/14/28/63/487142863.db2.gz DSPQHUUDDUSTPH-IMSYWVGJSA-N 1 3 168.284 0.982 20 0 ACADHO CCC[C@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 300344673 487143109 /nfs/dbraw/zinc/14/31/09/487143109.db2.gz DSPQHUUDDUSTPH-AXTSPUMRSA-N 1 3 168.284 0.982 20 0 ACADHO C[C@@H]([NH3+])CNC(=O)C1(N)CCCCC1 306634939 487162833 /nfs/dbraw/zinc/16/28/33/487162833.db2.gz XSRWUJYZEWIIPI-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO C[C@H]([NH3+])CNC(=O)C1(N)CCCCC1 306634940 487163066 /nfs/dbraw/zinc/16/30/66/487163066.db2.gz XSRWUJYZEWIIPI-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO CC[C@@H](N)C(=O)N[C@@H]1CCCC[C@H]1[NH3+] 306669044 487164529 /nfs/dbraw/zinc/16/45/29/487164529.db2.gz KTLMWAUITFYQJC-IWSPIJDZSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@@H](C)N[C@H](C)C[NH2+]C 307641664 487186795 /nfs/dbraw/zinc/18/67/95/487186795.db2.gz IXLYTNIOSZTOMH-HTQZYQBOSA-N 1 3 144.262 0.982 20 0 ACADHO CC[C@H](C)N[C@H](C)C[NH2+]C 307641665 487186935 /nfs/dbraw/zinc/18/69/35/487186935.db2.gz IXLYTNIOSZTOMH-JGVFFNPUSA-N 1 3 144.262 0.982 20 0 ACADHO CC[C@H](C)N[C@@H](C)C[NH2+]C 307641667 487187095 /nfs/dbraw/zinc/18/70/95/487187095.db2.gz IXLYTNIOSZTOMH-YUMQZZPRSA-N 1 3 144.262 0.982 20 0 ACADHO CC[C@@H](C)N[C@@H](C)C[NH2+]C 307641666 487187139 /nfs/dbraw/zinc/18/71/39/487187139.db2.gz IXLYTNIOSZTOMH-SFYZADRCSA-N 1 3 144.262 0.982 20 0 ACADHO CC1([NH3+])CCN(C[C@H]2CCOC2)CC1 307721508 487189517 /nfs/dbraw/zinc/18/95/17/487189517.db2.gz QSOBAZZKMYTPBU-SNVBAGLBSA-N 1 3 198.310 0.836 20 0 ACADHO CN(CCCF)C1CC([NH3+])C1 307717483 487189559 /nfs/dbraw/zinc/18/95/59/487189559.db2.gz NAVZQZCMMLXHLN-UHFFFAOYSA-N 1 3 160.236 0.768 20 0 ACADHO CC1([NH3+])CCN(C[C@@H]2CCOC2)CC1 307721507 487189669 /nfs/dbraw/zinc/18/96/69/487189669.db2.gz QSOBAZZKMYTPBU-JTQLQIEISA-N 1 3 198.310 0.836 20 0 ACADHO CC[C@H](COC)[NH2+]C[C@H](C)CN 307970952 487192313 /nfs/dbraw/zinc/19/23/13/487192313.db2.gz XNOQZQDILVMQTC-RKDXNWHRSA-N 1 3 174.288 0.596 20 0 ACADHO CC[C@H](COC)NC[C@H](C)C[NH3+] 307970952 487192317 /nfs/dbraw/zinc/19/23/17/487192317.db2.gz XNOQZQDILVMQTC-RKDXNWHRSA-N 1 3 174.288 0.596 20 0 ACADHO CC[C@@H](COC)[NH2+]C[C@H](C)CN 307970949 487192631 /nfs/dbraw/zinc/19/26/31/487192631.db2.gz XNOQZQDILVMQTC-BDAKNGLRSA-N 1 3 174.288 0.596 20 0 ACADHO CC[C@@H](COC)NC[C@H](C)C[NH3+] 307970949 487192633 /nfs/dbraw/zinc/19/26/33/487192633.db2.gz XNOQZQDILVMQTC-BDAKNGLRSA-N 1 3 174.288 0.596 20 0 ACADHO CC[C@H](COC)[NH2+]C[C@@H](C)CN 307970950 487192720 /nfs/dbraw/zinc/19/27/20/487192720.db2.gz XNOQZQDILVMQTC-DTWKUNHWSA-N 1 3 174.288 0.596 20 0 ACADHO CC[C@H](COC)NC[C@@H](C)C[NH3+] 307970950 487192724 /nfs/dbraw/zinc/19/27/24/487192724.db2.gz XNOQZQDILVMQTC-DTWKUNHWSA-N 1 3 174.288 0.596 20 0 ACADHO CC[C@@H](COC)[NH2+]C[C@@H](C)CN 307970951 487192795 /nfs/dbraw/zinc/19/27/95/487192795.db2.gz XNOQZQDILVMQTC-IUCAKERBSA-N 1 3 174.288 0.596 20 0 ACADHO CC[C@@H](COC)NC[C@@H](C)C[NH3+] 307970951 487192798 /nfs/dbraw/zinc/19/27/98/487192798.db2.gz XNOQZQDILVMQTC-IUCAKERBSA-N 1 3 174.288 0.596 20 0 ACADHO COCC(C)(C)CNCC(C)(C)[NH3+] 308196730 487196038 /nfs/dbraw/zinc/19/60/38/487196038.db2.gz NCIFZPVLQPCHPK-UHFFFAOYSA-N 1 3 188.315 0.986 20 0 ACADHO COCC(C)(C)C[NH2+]C[C@@H](C)CN 308274344 487198279 /nfs/dbraw/zinc/19/82/79/487198279.db2.gz URRQRSYFQGNDLH-VIFPVBQESA-N 1 3 188.315 0.843 20 0 ACADHO COCC(C)(C)C[NH2+]C[C@H](C)CN 308274343 487198343 /nfs/dbraw/zinc/19/83/43/487198343.db2.gz URRQRSYFQGNDLH-SECBINFHSA-N 1 3 188.315 0.843 20 0 ACADHO CCC(CC)CN(C)C[C@@H](O)C[NH3+] 308414170 487200463 /nfs/dbraw/zinc/20/04/63/487200463.db2.gz PWPHZIGGSNJLQR-JTQLQIEISA-N 1 3 188.315 0.674 20 0 ACADHO CCC(CC)CN(C)C[C@H](O)C[NH3+] 308414171 487200751 /nfs/dbraw/zinc/20/07/51/487200751.db2.gz PWPHZIGGSNJLQR-SNVBAGLBSA-N 1 3 188.315 0.674 20 0 ACADHO CN(CC[NH3+])CCCc1cncn1C 315127842 487208537 /nfs/dbraw/zinc/20/85/37/487208537.db2.gz UGXWZOCJKZSZDB-UHFFFAOYSA-N 1 3 196.298 0.243 20 0 ACADHO Cn1cncc1CCC[N@H+](C)CCN 315127842 487208539 /nfs/dbraw/zinc/20/85/39/487208539.db2.gz UGXWZOCJKZSZDB-UHFFFAOYSA-N 1 3 196.298 0.243 20 0 ACADHO Cn1cncc1CCC[N@@H+](C)CCN 315127842 487208542 /nfs/dbraw/zinc/20/85/42/487208542.db2.gz UGXWZOCJKZSZDB-UHFFFAOYSA-N 1 3 196.298 0.243 20 0 ACADHO CC1(CN[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CCC1 334846475 487229398 /nfs/dbraw/zinc/22/93/98/487229398.db2.gz IDTIYSNQLLKVAV-MYJAWHEDSA-N 1 3 180.295 0.984 20 0 ACADHO C[C@@H]1OCC[C@H]1NCCC[NH2+]C1CC1 382606596 487250494 /nfs/dbraw/zinc/25/04/94/487250494.db2.gz XQJXKKVYANTUMG-GXSJLCMTSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H]1OCC[C@H]1[NH2+]CCCNC1CC1 382606596 487250497 /nfs/dbraw/zinc/25/04/97/487250497.db2.gz XQJXKKVYANTUMG-GXSJLCMTSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H]1OCC[C@@H]1NCCC[NH2+]C1CC1 382606607 487250537 /nfs/dbraw/zinc/25/05/37/487250537.db2.gz XQJXKKVYANTUMG-ONGXEEELSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H]1OCC[C@@H]1[NH2+]CCCNC1CC1 382606607 487250541 /nfs/dbraw/zinc/25/05/41/487250541.db2.gz XQJXKKVYANTUMG-ONGXEEELSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H]1OCC[C@@H]1NCCC[NH2+]C1CC1 382606604 487250555 /nfs/dbraw/zinc/25/05/55/487250555.db2.gz XQJXKKVYANTUMG-KOLCDFICSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H]1OCC[C@@H]1[NH2+]CCCNC1CC1 382606604 487250558 /nfs/dbraw/zinc/25/05/58/487250558.db2.gz XQJXKKVYANTUMG-KOLCDFICSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H]1OCC[C@H]1NCCC[NH2+]C1CC1 382606605 487250869 /nfs/dbraw/zinc/25/08/69/487250869.db2.gz XQJXKKVYANTUMG-MWLCHTKSSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H]1OCC[C@H]1[NH2+]CCCNC1CC1 382606605 487250870 /nfs/dbraw/zinc/25/08/70/487250870.db2.gz XQJXKKVYANTUMG-MWLCHTKSSA-N 1 3 198.310 0.896 20 0 ACADHO COC(C)(C)C[N@H+](C)C[C@@H](C)N 393639432 487267247 /nfs/dbraw/zinc/26/72/47/487267247.db2.gz QEIUWSKCBFOLNX-MRVPVSSYSA-N 1 3 174.288 0.690 20 0 ACADHO COC(C)(C)C[N@@H+](C)C[C@@H](C)N 393639432 487267248 /nfs/dbraw/zinc/26/72/48/487267248.db2.gz QEIUWSKCBFOLNX-MRVPVSSYSA-N 1 3 174.288 0.690 20 0 ACADHO COC(C)(C)C[N@H+](C)C[C@H](C)N 393639433 487267263 /nfs/dbraw/zinc/26/72/63/487267263.db2.gz QEIUWSKCBFOLNX-QMMMGPOBSA-N 1 3 174.288 0.690 20 0 ACADHO COC(C)(C)C[N@@H+](C)C[C@H](C)N 393639433 487267264 /nfs/dbraw/zinc/26/72/64/487267264.db2.gz QEIUWSKCBFOLNX-QMMMGPOBSA-N 1 3 174.288 0.690 20 0 ACADHO CCOCCN[C@](C)(C[NH3+])C1CC1 393663471 487268170 /nfs/dbraw/zinc/26/81/70/487268170.db2.gz BKDVCALRGXKMJT-SNVBAGLBSA-N 1 3 186.299 0.740 20 0 ACADHO CCOCCN[C@@](C)(C[NH3+])C1CC1 393663469 487268230 /nfs/dbraw/zinc/26/82/30/487268230.db2.gz BKDVCALRGXKMJT-JTQLQIEISA-N 1 3 186.299 0.740 20 0 ACADHO C[C@@H](CCCCO)[NH2+][C@H]1CCNC1 398578542 487284992 /nfs/dbraw/zinc/28/49/92/487284992.db2.gz KQLUKWVKFNHRPS-UWVGGRQHSA-N 1 3 186.299 0.489 20 0 ACADHO C[C@H](CCCCO)[NH2+][C@H]1CCNC1 398578544 487285158 /nfs/dbraw/zinc/28/51/58/487285158.db2.gz KQLUKWVKFNHRPS-ZJUUUORDSA-N 1 3 186.299 0.489 20 0 ACADHO C[NH2+]C[C@@H](C)NCC[C@@H]1CCOC1 401397065 487288513 /nfs/dbraw/zinc/28/85/13/487288513.db2.gz LNGUDFMSTJFRGY-NXEZZACHSA-N 1 3 186.299 0.611 20 0 ACADHO C[NH2+]C[C@H](C)NCC[C@H]1CCOC1 401397067 487288745 /nfs/dbraw/zinc/28/87/45/487288745.db2.gz LNGUDFMSTJFRGY-UWVGGRQHSA-N 1 3 186.299 0.611 20 0 ACADHO C[NH2+]C[C@H](C)NCC[C@@H]1CCOC1 401397069 487288840 /nfs/dbraw/zinc/28/88/40/487288840.db2.gz LNGUDFMSTJFRGY-VHSXEESVSA-N 1 3 186.299 0.611 20 0 ACADHO C[NH2+]C[C@@H](C)NCC[C@H]1CCOC1 401397071 487288885 /nfs/dbraw/zinc/28/88/85/487288885.db2.gz LNGUDFMSTJFRGY-ZJUUUORDSA-N 1 3 186.299 0.611 20 0 ACADHO CCO[C@@H]1CN(C(C)C)C[C@H]1C[NH3+] 405782709 487292973 /nfs/dbraw/zinc/29/29/73/487292973.db2.gz MRICICZNOUOKNW-NXEZZACHSA-N 1 3 186.299 0.690 20 0 ACADHO CCCN1C[C@@H](OCC)[C@H](C[NH3+])C1 405823508 487293021 /nfs/dbraw/zinc/29/30/21/487293021.db2.gz XGDVHQRMWAQCSD-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO CCO[C@@H]1CN(CC)C[C@H]1C[NH3+] 405779214 487293097 /nfs/dbraw/zinc/29/30/97/487293097.db2.gz LVUNYALRHZSTPJ-RKDXNWHRSA-N 1 3 172.272 0.302 20 0 ACADHO CCNCC[NH2+][C@@H]1CCO[C@H]1C 666781562 487337944 /nfs/dbraw/zinc/33/79/44/487337944.db2.gz RYIRWGHCSQFJHS-DTWKUNHWSA-N 1 3 172.272 0.363 20 0 ACADHO CC(C)(C)CN(CCO)CCC[NH3+] 666639267 487331020 /nfs/dbraw/zinc/33/10/20/487331020.db2.gz WUJDXLMOHXKDQB-UHFFFAOYSA-N 1 3 188.315 0.676 20 0 ACADHO CC(C)(C)C[N@H+](CCO)CCCN 666639267 487331024 /nfs/dbraw/zinc/33/10/24/487331024.db2.gz WUJDXLMOHXKDQB-UHFFFAOYSA-N 1 3 188.315 0.676 20 0 ACADHO CC(C)(C)C[N@@H+](CCO)CCCN 666639267 487331029 /nfs/dbraw/zinc/33/10/29/487331029.db2.gz WUJDXLMOHXKDQB-UHFFFAOYSA-N 1 3 188.315 0.676 20 0 ACADHO CN(CCC[NH3+])[C@@H](CO)C(C)(C)C 666648142 487331953 /nfs/dbraw/zinc/33/19/53/487331953.db2.gz WIDHCAXJBLOOEZ-VIFPVBQESA-N 1 3 188.315 0.674 20 0 ACADHO C[N@H+](CCCN)[C@@H](CO)C(C)(C)C 666648142 487331957 /nfs/dbraw/zinc/33/19/57/487331957.db2.gz WIDHCAXJBLOOEZ-VIFPVBQESA-N 1 3 188.315 0.674 20 0 ACADHO C[N@@H+](CCCN)[C@@H](CO)C(C)(C)C 666648142 487331962 /nfs/dbraw/zinc/33/19/62/487331962.db2.gz WIDHCAXJBLOOEZ-VIFPVBQESA-N 1 3 188.315 0.674 20 0 ACADHO CC[C@]1(CO)CCC[N@@H+]1CCCN 666693620 487332056 /nfs/dbraw/zinc/33/20/56/487332056.db2.gz CLZUIRDFVBGOKZ-SNVBAGLBSA-N 1 3 186.299 0.572 20 0 ACADHO CC[C@]1(CO)CCC[N@H+]1CCCN 666693620 487332060 /nfs/dbraw/zinc/33/20/60/487332060.db2.gz CLZUIRDFVBGOKZ-SNVBAGLBSA-N 1 3 186.299 0.572 20 0 ACADHO C[N@H+](CCCN)C[C@H]1CCC[C@@H]1O 666650442 487332173 /nfs/dbraw/zinc/33/21/73/487332173.db2.gz VULPLNHVAWNECB-ZJUUUORDSA-N 1 3 186.299 0.428 20 0 ACADHO C[N@@H+](CCCN)C[C@H]1CCC[C@@H]1O 666650442 487332177 /nfs/dbraw/zinc/33/21/77/487332177.db2.gz VULPLNHVAWNECB-ZJUUUORDSA-N 1 3 186.299 0.428 20 0 ACADHO CN(CCC[NH3+])[C@H](CO)C(C)(C)C 666648141 487332184 /nfs/dbraw/zinc/33/21/84/487332184.db2.gz WIDHCAXJBLOOEZ-SECBINFHSA-N 1 3 188.315 0.674 20 0 ACADHO C[N@H+](CCCN)[C@H](CO)C(C)(C)C 666648141 487332187 /nfs/dbraw/zinc/33/21/87/487332187.db2.gz WIDHCAXJBLOOEZ-SECBINFHSA-N 1 3 188.315 0.674 20 0 ACADHO C[N@@H+](CCCN)[C@H](CO)C(C)(C)C 666648141 487332190 /nfs/dbraw/zinc/33/21/90/487332190.db2.gz WIDHCAXJBLOOEZ-SECBINFHSA-N 1 3 188.315 0.674 20 0 ACADHO C[N@H+](CCCN)C[C@@H]1CCC[C@@H]1O 666650440 487332213 /nfs/dbraw/zinc/33/22/13/487332213.db2.gz VULPLNHVAWNECB-UWVGGRQHSA-N 1 3 186.299 0.428 20 0 ACADHO C[N@@H+](CCCN)C[C@@H]1CCC[C@@H]1O 666650440 487332216 /nfs/dbraw/zinc/33/22/16/487332216.db2.gz VULPLNHVAWNECB-UWVGGRQHSA-N 1 3 186.299 0.428 20 0 ACADHO CC[C@@]1(CO)CCC[N@@H+]1CCCN 666693619 487332294 /nfs/dbraw/zinc/33/22/94/487332294.db2.gz CLZUIRDFVBGOKZ-JTQLQIEISA-N 1 3 186.299 0.572 20 0 ACADHO CC[C@@]1(CO)CCC[N@H+]1CCCN 666693619 487332295 /nfs/dbraw/zinc/33/22/95/487332295.db2.gz CLZUIRDFVBGOKZ-JTQLQIEISA-N 1 3 186.299 0.572 20 0 ACADHO CCN1C[C@@H](C)N(CCC[NH3+])C[C@H]1C 666693657 487332303 /nfs/dbraw/zinc/33/23/03/487332303.db2.gz PGKRWEOBOWFJIS-GHMZBOCLSA-N 1 3 199.342 0.750 20 0 ACADHO C[N@H+](CCCN)C[C@H]1CCC[C@H]1O 666650439 487332359 /nfs/dbraw/zinc/33/23/59/487332359.db2.gz VULPLNHVAWNECB-NXEZZACHSA-N 1 3 186.299 0.428 20 0 ACADHO C[N@@H+](CCCN)C[C@H]1CCC[C@H]1O 666650439 487332360 /nfs/dbraw/zinc/33/23/60/487332360.db2.gz VULPLNHVAWNECB-NXEZZACHSA-N 1 3 186.299 0.428 20 0 ACADHO CCN1C[C@H](C)N(CCC[NH3+])C[C@H]1C 666693659 487332369 /nfs/dbraw/zinc/33/23/69/487332369.db2.gz PGKRWEOBOWFJIS-MNOVXSKESA-N 1 3 199.342 0.750 20 0 ACADHO C[N@H+](CCCN)C[C@@H]1CCC[C@H]1O 666650441 487332391 /nfs/dbraw/zinc/33/23/91/487332391.db2.gz VULPLNHVAWNECB-VHSXEESVSA-N 1 3 186.299 0.428 20 0 ACADHO C[N@@H+](CCCN)C[C@@H]1CCC[C@H]1O 666650441 487332393 /nfs/dbraw/zinc/33/23/93/487332393.db2.gz VULPLNHVAWNECB-VHSXEESVSA-N 1 3 186.299 0.428 20 0 ACADHO CCN1C[C@@H](C)N(CCC[NH3+])C[C@@H]1C 666693661 487332581 /nfs/dbraw/zinc/33/25/81/487332581.db2.gz PGKRWEOBOWFJIS-WDEREUQCSA-N 1 3 199.342 0.750 20 0 ACADHO CCN1C[C@H](C)N(CCC[NH3+])C[C@@H]1C 666693660 487332605 /nfs/dbraw/zinc/33/26/05/487332605.db2.gz PGKRWEOBOWFJIS-QWRGUYRKSA-N 1 3 199.342 0.750 20 0 ACADHO C[NH2+]CCN[C@@H](C)CC1CC1 666779014 487337101 /nfs/dbraw/zinc/33/71/01/487337101.db2.gz XSNGEQSEMPIDNU-QMMMGPOBSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]CCN[C@H](C)CC1CC1 666779013 487337241 /nfs/dbraw/zinc/33/72/41/487337241.db2.gz XSNGEQSEMPIDNU-MRVPVSSYSA-N 1 3 156.273 0.984 20 0 ACADHO CCNCC[NH2+][C@H]1CCO[C@H]1C 666781563 487337832 /nfs/dbraw/zinc/33/78/32/487337832.db2.gz RYIRWGHCSQFJHS-IUCAKERBSA-N 1 3 172.272 0.363 20 0 ACADHO CCNCC[NH2+][C@H]1CCO[C@@H]1C 666781560 487338015 /nfs/dbraw/zinc/33/80/15/487338015.db2.gz RYIRWGHCSQFJHS-BDAKNGLRSA-N 1 3 172.272 0.363 20 0 ACADHO C[NH2+]CCN[C@@H](C)C1CCC1 666779482 487338273 /nfs/dbraw/zinc/33/82/73/487338273.db2.gz OBPCHGPYVUVXIW-QMMMGPOBSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]CCN[C@H](C)C1CCC1 666779481 487338301 /nfs/dbraw/zinc/33/83/01/487338301.db2.gz OBPCHGPYVUVXIW-MRVPVSSYSA-N 1 3 156.273 0.984 20 0 ACADHO CCNCC[NH2+][C@@H]1CCO[C@@H]1C 666781564 487338341 /nfs/dbraw/zinc/33/83/41/487338341.db2.gz RYIRWGHCSQFJHS-RKDXNWHRSA-N 1 3 172.272 0.363 20 0 ACADHO CCNCC[NH2+][C@H](C)Cn1cccn1 666782362 487339026 /nfs/dbraw/zinc/33/90/26/487339026.db2.gz ZHZXRXKOSGJGIQ-SNVBAGLBSA-N 1 3 196.298 0.471 20 0 ACADHO CCNCC[NH2+][C@@H](C)Cn1cccn1 666782361 487339300 /nfs/dbraw/zinc/33/93/00/487339300.db2.gz ZHZXRXKOSGJGIQ-JTQLQIEISA-N 1 3 196.298 0.471 20 0 ACADHO CCOC[C@@H](C)NCCC[NH2+]C 666808083 487339503 /nfs/dbraw/zinc/33/95/03/487339503.db2.gz KITIHZWBDOSKNV-SECBINFHSA-N 1 3 174.288 0.611 20 0 ACADHO CNCCC[NH2+]CC(C)(C)COC 666808068 487339656 /nfs/dbraw/zinc/33/96/56/487339656.db2.gz GIGLKPASYUBEFC-UHFFFAOYSA-N 1 3 188.315 0.858 20 0 ACADHO C[NH2+]CCCNCC(C)(C)COC 666808068 487339660 /nfs/dbraw/zinc/33/96/60/487339660.db2.gz GIGLKPASYUBEFC-UHFFFAOYSA-N 1 3 188.315 0.858 20 0 ACADHO CCOC[C@H](C)NCCC[NH2+]C 666808084 487339786 /nfs/dbraw/zinc/33/97/86/487339786.db2.gz KITIHZWBDOSKNV-VIFPVBQESA-N 1 3 174.288 0.611 20 0 ACADHO CC[C@H](COC)NCCC[NH2+]C 666808102 487340012 /nfs/dbraw/zinc/34/00/12/487340012.db2.gz NTIRTAYXSKAPCJ-SECBINFHSA-N 1 3 174.288 0.611 20 0 ACADHO CC[C@H](COC)[NH2+]CCCNC 666808102 487340015 /nfs/dbraw/zinc/34/00/15/487340015.db2.gz NTIRTAYXSKAPCJ-SECBINFHSA-N 1 3 174.288 0.611 20 0 ACADHO CC[C@@H](COC)NCCC[NH2+]C 666808103 487340100 /nfs/dbraw/zinc/34/01/00/487340100.db2.gz NTIRTAYXSKAPCJ-VIFPVBQESA-N 1 3 174.288 0.611 20 0 ACADHO CC[C@@H](COC)[NH2+]CCCNC 666808103 487340102 /nfs/dbraw/zinc/34/01/02/487340102.db2.gz NTIRTAYXSKAPCJ-VIFPVBQESA-N 1 3 174.288 0.611 20 0 ACADHO COCC(C)(C)C[NH2+][C@@H](C)CCN 666833220 487341151 /nfs/dbraw/zinc/34/11/51/487341151.db2.gz VEILSTDTJKIPBE-VIFPVBQESA-N 1 3 188.315 0.986 20 0 ACADHO COCC(C)(C)C[NH2+][C@H](C)CCN 666833219 487341490 /nfs/dbraw/zinc/34/14/90/487341490.db2.gz VEILSTDTJKIPBE-SECBINFHSA-N 1 3 188.315 0.986 20 0 ACADHO C[C@H]1C[C@H]1CN[C@H]1CCC[NH2+]C1 666836719 487342211 /nfs/dbraw/zinc/34/22/11/487342211.db2.gz LQNONGBGLDCVFX-GUBZILKMSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@H]1C[C@@H]1CN[C@H]1CCC[NH2+]C1 666836718 487342371 /nfs/dbraw/zinc/34/23/71/487342371.db2.gz LQNONGBGLDCVFX-AEJSXWLSSA-N 1 3 168.284 0.984 20 0 ACADHO COC[C@@H](CC(C)C)N[C@H](C)C[NH3+] 666868675 487344074 /nfs/dbraw/zinc/34/40/74/487344074.db2.gz PAFPRUAEIMGVSO-NXEZZACHSA-N 1 3 188.315 0.984 20 0 ACADHO COC[C@H](CC(C)C)N[C@H](C)C[NH3+] 666868676 487344436 /nfs/dbraw/zinc/34/44/36/487344436.db2.gz PAFPRUAEIMGVSO-ZJUUUORDSA-N 1 3 188.315 0.984 20 0 ACADHO CC[NH2+][C@H](C)CNCC1CC1 666877240 487344929 /nfs/dbraw/zinc/34/49/29/487344929.db2.gz NNWAJHYJXSUHRY-MRVPVSSYSA-N 1 3 156.273 0.984 20 0 ACADHO CCN[C@H](C)C[NH2+][C@H](C)COCC 666877412 487345083 /nfs/dbraw/zinc/34/50/83/487345083.db2.gz SAGBMMSWRNDTTD-NXEZZACHSA-N 1 3 188.315 0.999 20 0 ACADHO CCN[C@H](C)C[NH2+][C@@H](C)COCC 666877413 487345121 /nfs/dbraw/zinc/34/51/21/487345121.db2.gz SAGBMMSWRNDTTD-ZJUUUORDSA-N 1 3 188.315 0.999 20 0 ACADHO CC[C@H]([NH3+])CNCC(C)(C)COC 666911674 487349383 /nfs/dbraw/zinc/34/93/83/487349383.db2.gz MEDVGCKVOONSSU-VIFPVBQESA-N 1 3 188.315 0.986 20 0 ACADHO CC[C@@H]([NH3+])CNCC(C)(C)COC 666911673 487349391 /nfs/dbraw/zinc/34/93/91/487349391.db2.gz MEDVGCKVOONSSU-SECBINFHSA-N 1 3 188.315 0.986 20 0 ACADHO C[C@@H]1C[C@H]1CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666941255 487349637 /nfs/dbraw/zinc/34/96/37/487349637.db2.gz WHKOZPSCGGAZRO-KGDYZURWSA-N 1 3 166.268 0.450 20 0 ACADHO C[C@@H](N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1CCC1 666941261 487349685 /nfs/dbraw/zinc/34/96/85/487349685.db2.gz WWRRQFMVZLHTPB-SNXWAXQRSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@H](CC1CC1)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940472 487349701 /nfs/dbraw/zinc/34/97/01/487349701.db2.gz YLHUPWLXGPULST-SNXWAXQRSA-N 1 3 180.295 0.982 20 0 ACADHO CC[C@H](C)CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940442 487349714 /nfs/dbraw/zinc/34/97/14/487349714.db2.gz QVJJFELPKKHFBJ-AXTSPUMRSA-N 1 3 168.284 0.840 20 0 ACADHO COC[C@H](C)CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940445 487349817 /nfs/dbraw/zinc/34/98/17/487349817.db2.gz RCZPVVIFFNZWCU-IMSYWVGJSA-N 1 3 184.283 0.076 20 0 ACADHO CC1(CN[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1 666940427 487349827 /nfs/dbraw/zinc/34/98/27/487349827.db2.gz JQKOKANIBDVIIN-BRPSZJMVSA-N 1 3 166.268 0.594 20 0 ACADHO C[C@H]1CCC[C@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666939787 487349728 /nfs/dbraw/zinc/34/97/28/487349728.db2.gz SVDHWVPSJVXIIT-FBDQPXRJSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@H]1CC[C@@H](N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 666939730 487349905 /nfs/dbraw/zinc/34/99/05/487349905.db2.gz FNMFWGBJCFLRCH-OGBGREFGSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@H]1CC[C@H](N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 666939729 487349929 /nfs/dbraw/zinc/34/99/29/487349929.db2.gz FNMFWGBJCFLRCH-LADJIXMOSA-N 1 3 180.295 0.982 20 0 ACADHO CC(C)(C)CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666939599 487349936 /nfs/dbraw/zinc/34/99/36/487349936.db2.gz USFBOLXEGMZYKF-BRPSZJMVSA-N 1 3 168.284 0.840 20 0 ACADHO C[C@@H](CC1CC1)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940471 487349983 /nfs/dbraw/zinc/34/99/83/487349983.db2.gz YLHUPWLXGPULST-CPOMMVLXSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@@H]1CC[C@H](N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 666939731 487350027 /nfs/dbraw/zinc/35/00/27/487350027.db2.gz FNMFWGBJCFLRCH-XXFSISAASA-N 1 3 180.295 0.982 20 0 ACADHO C[C@H]1C[C@H]1CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666941256 487350061 /nfs/dbraw/zinc/35/00/61/487350061.db2.gz WHKOZPSCGGAZRO-RXKWGBCNSA-N 1 3 166.268 0.450 20 0 ACADHO C[C@@H]1CCC[C@@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666939792 487350068 /nfs/dbraw/zinc/35/00/68/487350068.db2.gz SVDHWVPSJVXIIT-UVOCVTCTSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@@H]1CCC[C@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666939788 487350089 /nfs/dbraw/zinc/35/00/89/487350089.db2.gz SVDHWVPSJVXIIT-NZFPMDFQSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@H](N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1CCC1 666941260 487350097 /nfs/dbraw/zinc/35/00/97/487350097.db2.gz WWRRQFMVZLHTPB-CPOMMVLXSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@@H]1C[C@@H]1CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666941258 487350119 /nfs/dbraw/zinc/35/01/19/487350119.db2.gz WHKOZPSCGGAZRO-VFCFLDTKSA-N 1 3 166.268 0.450 20 0 ACADHO C[C@@H]1CC[C@@H](N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 666939728 487350131 /nfs/dbraw/zinc/35/01/31/487350131.db2.gz FNMFWGBJCFLRCH-APLZJWDSSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@H]1C[C@@H]1CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666941257 487350170 /nfs/dbraw/zinc/35/01/70/487350170.db2.gz WHKOZPSCGGAZRO-SQXHDICFSA-N 1 3 166.268 0.450 20 0 ACADHO CC[C@@H](C)CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940443 487350200 /nfs/dbraw/zinc/35/02/00/487350200.db2.gz QVJJFELPKKHFBJ-IMSYWVGJSA-N 1 3 168.284 0.840 20 0 ACADHO COCC(C)(C)CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666941247 487350228 /nfs/dbraw/zinc/35/02/28/487350228.db2.gz UINXTITYDNIGAK-MYJAWHEDSA-N 1 3 198.310 0.466 20 0 ACADHO C[C@H]1CCC[C@@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666939790 487350250 /nfs/dbraw/zinc/35/02/50/487350250.db2.gz SVDHWVPSJVXIIT-QUARPLMYSA-N 1 3 180.295 0.982 20 0 ACADHO COC[C@@H](C)CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 666940444 487350279 /nfs/dbraw/zinc/35/02/79/487350279.db2.gz RCZPVVIFFNZWCU-AXTSPUMRSA-N 1 3 184.283 0.076 20 0 ACADHO C[C@@H]1C[C@H]1CNC[C@H]1C[NH2+]CCCO1 666965410 487350924 /nfs/dbraw/zinc/35/09/24/487350924.db2.gz MWAGFWPMIDCPAH-OUAUKWLOSA-N 1 3 198.310 0.611 20 0 ACADHO CC1(CNC[C@H]2C[NH2+]CCCO2)CC1 666965406 487350964 /nfs/dbraw/zinc/35/09/64/487350964.db2.gz LDZUVPUQVQGSET-SNVBAGLBSA-N 1 3 198.310 0.755 20 0 ACADHO C[C@@H]1C[C@@H]1CNC[C@H]1C[NH2+]CCCO1 666965408 487350981 /nfs/dbraw/zinc/35/09/81/487350981.db2.gz MWAGFWPMIDCPAH-GMTAPVOTSA-N 1 3 198.310 0.611 20 0 ACADHO CC1(CNC[C@@H]2C[NH2+]CCCO2)CC1 666965405 487351102 /nfs/dbraw/zinc/35/11/02/487351102.db2.gz LDZUVPUQVQGSET-JTQLQIEISA-N 1 3 198.310 0.755 20 0 ACADHO CC(C)CNC[C@@H]1C[NH2+]CCCO1 666965272 487351221 /nfs/dbraw/zinc/35/12/21/487351221.db2.gz DPGBCPPYNYWZFI-JTQLQIEISA-N 1 3 186.299 0.611 20 0 ACADHO C[C@@H]1C[C@@H]1CNC[C@@H]1C[NH2+]CCCO1 666965409 487351301 /nfs/dbraw/zinc/35/13/01/487351301.db2.gz MWAGFWPMIDCPAH-MXWKQRLJSA-N 1 3 198.310 0.611 20 0 ACADHO CC(C)CNC[C@H]1C[NH2+]CCCO1 666965273 487351316 /nfs/dbraw/zinc/35/13/16/487351316.db2.gz DPGBCPPYNYWZFI-SNVBAGLBSA-N 1 3 186.299 0.611 20 0 ACADHO C[C@@H]1C[C@H]1CNC[C@@H]1C[NH2+]CCCO1 666965411 487351447 /nfs/dbraw/zinc/35/14/47/487351447.db2.gz MWAGFWPMIDCPAH-VWYCJHECSA-N 1 3 198.310 0.611 20 0 ACADHO CC[C@@H]([NH2+]CCCN)[C@@H]1CCCO1 667014738 487353047 /nfs/dbraw/zinc/35/30/47/487353047.db2.gz SCCLNSOUWXEVQW-ZJUUUORDSA-N 1 3 186.299 0.882 20 0 ACADHO CC[C@H]([NH2+]CCCN)[C@H]1CCCO1 667014737 487353058 /nfs/dbraw/zinc/35/30/58/487353058.db2.gz SCCLNSOUWXEVQW-VHSXEESVSA-N 1 3 186.299 0.882 20 0 ACADHO CC[C@H]([NH2+]CCCN)[C@@H]1CCCO1 667014736 487353120 /nfs/dbraw/zinc/35/31/20/487353120.db2.gz SCCLNSOUWXEVQW-UWVGGRQHSA-N 1 3 186.299 0.882 20 0 ACADHO CC[C@@H]([NH2+]CCCN)[C@H]1CCCO1 667014735 487353139 /nfs/dbraw/zinc/35/31/39/487353139.db2.gz SCCLNSOUWXEVQW-NXEZZACHSA-N 1 3 186.299 0.882 20 0 ACADHO CCN1CCCC[C@H]1CNCCC[NH3+] 667014734 487353408 /nfs/dbraw/zinc/35/34/08/487353408.db2.gz RVCUFPHPDLZKJC-NSHDSACASA-N 1 3 199.342 0.799 20 0 ACADHO CCN1CCCC[C@@H]1CNCCC[NH3+] 667014733 487353424 /nfs/dbraw/zinc/35/34/24/487353424.db2.gz RVCUFPHPDLZKJC-LLVKDONJSA-N 1 3 199.342 0.799 20 0 ACADHO C[C@@H]1C[C@@H]1CN1CCCO[C@@H](C[NH3+])C1 667043927 487353556 /nfs/dbraw/zinc/35/35/56/487353556.db2.gz NYEPKBZACUMZSD-MXWKQRLJSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[C@@H]1CN1CCCO[C@H](C[NH3+])C1 667043926 487353597 /nfs/dbraw/zinc/35/35/97/487353597.db2.gz NYEPKBZACUMZSD-GMTAPVOTSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[C@H]1CN1CCCO[C@@H](C[NH3+])C1 667043930 487354094 /nfs/dbraw/zinc/35/40/94/487354094.db2.gz NYEPKBZACUMZSD-VWYCJHECSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@H]1[C@H](CO)CCC[N@@H+]1CCCN 667060716 487354176 /nfs/dbraw/zinc/35/41/76/487354176.db2.gz GXVKLQZRCOCDHF-UWVGGRQHSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@H]1[C@H](CO)CCC[N@H+]1CCCN 667060716 487354179 /nfs/dbraw/zinc/35/41/79/487354179.db2.gz GXVKLQZRCOCDHF-UWVGGRQHSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@H]1[C@H](CO)CCCN1CCC[NH3+] 667060716 487354180 /nfs/dbraw/zinc/35/41/80/487354180.db2.gz GXVKLQZRCOCDHF-UWVGGRQHSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@@H]1C[C@H]1CN1CCCO[C@H](C[NH3+])C1 667043929 487354293 /nfs/dbraw/zinc/35/42/93/487354293.db2.gz NYEPKBZACUMZSD-OUAUKWLOSA-N 1 3 198.310 0.692 20 0 ACADHO [NH3+]CCCN1CCC[C@@H]2COC[C@@H]21 667048398 487354320 /nfs/dbraw/zinc/35/43/20/487354320.db2.gz LCBJKLMBFIAZSI-ZJUUUORDSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@H]1[C@H](CO)CCC[N@@H+]1CCCN 667060718 487354359 /nfs/dbraw/zinc/35/43/59/487354359.db2.gz GXVKLQZRCOCDHF-ZJUUUORDSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@@H]1[C@H](CO)CCC[N@H+]1CCCN 667060718 487354361 /nfs/dbraw/zinc/35/43/61/487354361.db2.gz GXVKLQZRCOCDHF-ZJUUUORDSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@@H]1[C@H](CO)CCCN1CCC[NH3+] 667060718 487354362 /nfs/dbraw/zinc/35/43/62/487354362.db2.gz GXVKLQZRCOCDHF-ZJUUUORDSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@@H]1[C@@H](CO)CCC[N@H+]1CCCN 667060715 487354451 /nfs/dbraw/zinc/35/44/51/487354451.db2.gz GXVKLQZRCOCDHF-NXEZZACHSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@@H]1[C@@H](CO)CCCN1CCC[NH3+] 667060715 487354452 /nfs/dbraw/zinc/35/44/52/487354452.db2.gz GXVKLQZRCOCDHF-NXEZZACHSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@H]1[C@@H](CO)CCC[N@@H+]1CCCN 667060717 487354434 /nfs/dbraw/zinc/35/44/34/487354434.db2.gz GXVKLQZRCOCDHF-VHSXEESVSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@H]1[C@@H](CO)CCC[N@H+]1CCCN 667060717 487354435 /nfs/dbraw/zinc/35/44/35/487354435.db2.gz GXVKLQZRCOCDHF-VHSXEESVSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@H]1[C@@H](CO)CCCN1CCC[NH3+] 667060717 487354437 /nfs/dbraw/zinc/35/44/37/487354437.db2.gz GXVKLQZRCOCDHF-VHSXEESVSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@@H]1[C@@H](CO)CCC[N@@H+]1CCCN 667060715 487354448 /nfs/dbraw/zinc/35/44/48/487354448.db2.gz GXVKLQZRCOCDHF-NXEZZACHSA-N 1 3 186.299 0.428 20 0 ACADHO CN(C)CCCNC(=[NH2+])N1CCC1 848980338 582481363 /nfs/dbraw/zinc/48/13/63/582481363.db2.gz ATAKYSRVMYACSC-UHFFFAOYSA-N 1 3 184.287 0.168 20 0 ACADHO CC(C)[NH2+]CCOCCN(C)C 51863092 582490078 /nfs/dbraw/zinc/49/00/78/582490078.db2.gz FMGNGSDEXWZMIB-UHFFFAOYSA-N 1 3 174.288 0.563 20 0 ACADHO COC[C@H](C)N[C@@H]1C[C@@H]([NH3+])C1(C)C 405277939 582490968 /nfs/dbraw/zinc/49/09/68/582490968.db2.gz AENMCEJMIZLOGG-DJLDLDEBSA-N 1 3 186.299 0.737 20 0 ACADHO COC[C@H](C)[NH2+][C@@H]1C[C@@H](N)C1(C)C 405277939 582490970 /nfs/dbraw/zinc/49/09/70/582490970.db2.gz AENMCEJMIZLOGG-DJLDLDEBSA-N 1 3 186.299 0.737 20 0 ACADHO COC[C@H](C)N[C@H]1C[C@@H]([NH3+])C1(C)C 405277942 582490991 /nfs/dbraw/zinc/49/09/91/582490991.db2.gz AENMCEJMIZLOGG-YIZRAAEISA-N 1 3 186.299 0.737 20 0 ACADHO COC[C@H](C)[NH2+][C@H]1C[C@@H](N)C1(C)C 405277942 582490994 /nfs/dbraw/zinc/49/09/94/582490994.db2.gz AENMCEJMIZLOGG-YIZRAAEISA-N 1 3 186.299 0.737 20 0 ACADHO COC[C@H](C)N[C@H]1C[C@H]([NH3+])C1(C)C 405277936 582491029 /nfs/dbraw/zinc/49/10/29/582491029.db2.gz AENMCEJMIZLOGG-CIUDSAMLSA-N 1 3 186.299 0.737 20 0 ACADHO COC[C@H](C)[NH2+][C@H]1C[C@H](N)C1(C)C 405277936 582491031 /nfs/dbraw/zinc/49/10/31/582491031.db2.gz AENMCEJMIZLOGG-CIUDSAMLSA-N 1 3 186.299 0.737 20 0 ACADHO COC[C@H](C)N[C@@H]1C[C@H]([NH3+])C1(C)C 405277940 582491046 /nfs/dbraw/zinc/49/10/46/582491046.db2.gz AENMCEJMIZLOGG-XHNCKOQMSA-N 1 3 186.299 0.737 20 0 ACADHO COC[C@H](C)[NH2+][C@@H]1C[C@H](N)C1(C)C 405277940 582491047 /nfs/dbraw/zinc/49/10/47/582491047.db2.gz AENMCEJMIZLOGG-XHNCKOQMSA-N 1 3 186.299 0.737 20 0 ACADHO CN(CCC[NH3+])C1CCC1 158195240 582491113 /nfs/dbraw/zinc/49/11/13/582491113.db2.gz PGQICHAONOGCIZ-UHFFFAOYSA-N 1 3 142.246 0.820 20 0 ACADHO C[N@H+](CCCN)C1CCC1 158195240 582491116 /nfs/dbraw/zinc/49/11/16/582491116.db2.gz PGQICHAONOGCIZ-UHFFFAOYSA-N 1 3 142.246 0.820 20 0 ACADHO C[N@@H+](CCCN)C1CCC1 158195240 582491118 /nfs/dbraw/zinc/49/11/18/582491118.db2.gz PGQICHAONOGCIZ-UHFFFAOYSA-N 1 3 142.246 0.820 20 0 ACADHO C[C@@H](CO)N[C@@H]1CCC[C@@H]([NH3+])C1 222921217 582512633 /nfs/dbraw/zinc/51/26/33/582512633.db2.gz WTWAAEIOQCCEOA-DJLDLDEBSA-N 1 3 172.272 0.227 20 0 ACADHO CN(C)C[C@H]1CCCC[NH2+]C1 211412151 582514343 /nfs/dbraw/zinc/51/43/43/582514343.db2.gz KRIXNFYRDJRDFD-VIFPVBQESA-N 1 3 156.273 0.938 20 0 ACADHO CN(C)C[C@@H]1CCCC[NH2+]C1 211412087 582514534 /nfs/dbraw/zinc/51/45/34/582514534.db2.gz KRIXNFYRDJRDFD-SECBINFHSA-N 1 3 156.273 0.938 20 0 ACADHO O[C@@H]1CCC[C@H]1N[C@@H]1CCC[NH2+]CC1 306498296 582519665 /nfs/dbraw/zinc/51/96/65/582519665.db2.gz UAQJMOWZRGASMF-GMTAPVOTSA-N 1 3 198.310 0.632 20 0 ACADHO O[C@@H]1CCC[C@H]1[NH2+][C@@H]1CCCNCC1 306498296 582519666 /nfs/dbraw/zinc/51/96/66/582519666.db2.gz UAQJMOWZRGASMF-GMTAPVOTSA-N 1 3 198.310 0.632 20 0 ACADHO CC(C)C[C@@H]1CCNC[C@@H]1[NH3+] 213737390 582525859 /nfs/dbraw/zinc/52/58/59/582525859.db2.gz TZFSBOROWKSAEP-IUCAKERBSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@H]1CCNC[C@H]1[NH3+] 213737574 582525962 /nfs/dbraw/zinc/52/59/62/582525962.db2.gz TZFSBOROWKSAEP-RKDXNWHRSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@@H]1CCNC[C@H]1[NH3+] 213737507 582526022 /nfs/dbraw/zinc/52/60/22/582526022.db2.gz TZFSBOROWKSAEP-DTWKUNHWSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@H]1CCNC[C@@H]1[NH3+] 213737448 582526197 /nfs/dbraw/zinc/52/61/97/582526197.db2.gz TZFSBOROWKSAEP-BDAKNGLRSA-N 1 3 156.273 0.969 20 0 ACADHO C[C@@H](CCO)[NH2+]CC[C@H](C)N(C)C 895427696 582527929 /nfs/dbraw/zinc/52/79/29/582527929.db2.gz DKIBHTSJKBJDHK-UWVGGRQHSA-N 1 3 188.315 0.687 20 0 ACADHO C[C@@H](CCO)NCC[C@H](C)[NH+](C)C 895427696 582527931 /nfs/dbraw/zinc/52/79/31/582527931.db2.gz DKIBHTSJKBJDHK-UWVGGRQHSA-N 1 3 188.315 0.687 20 0 ACADHO C[C@@H](CCO)[NH2+]CC[C@@H](C)N(C)C 895427697 582528157 /nfs/dbraw/zinc/52/81/57/582528157.db2.gz DKIBHTSJKBJDHK-VHSXEESVSA-N 1 3 188.315 0.687 20 0 ACADHO C[C@@H](CCO)NCC[C@@H](C)[NH+](C)C 895427697 582528159 /nfs/dbraw/zinc/52/81/59/582528159.db2.gz DKIBHTSJKBJDHK-VHSXEESVSA-N 1 3 188.315 0.687 20 0 ACADHO C[C@H](CCO)[NH2+]CC[C@@H](C)N(C)C 895427695 582528182 /nfs/dbraw/zinc/52/81/82/582528182.db2.gz DKIBHTSJKBJDHK-NXEZZACHSA-N 1 3 188.315 0.687 20 0 ACADHO C[C@H](CCO)NCC[C@@H](C)[NH+](C)C 895427695 582528185 /nfs/dbraw/zinc/52/81/85/582528185.db2.gz DKIBHTSJKBJDHK-NXEZZACHSA-N 1 3 188.315 0.687 20 0 ACADHO C[C@@H](CC[NH2+][C@H](C)CCO)N(C)C 895427698 582528211 /nfs/dbraw/zinc/52/82/11/582528211.db2.gz DKIBHTSJKBJDHK-ZJUUUORDSA-N 1 3 188.315 0.687 20 0 ACADHO C[C@@H](CCN[C@H](C)CCO)[NH+](C)C 895427698 582528214 /nfs/dbraw/zinc/52/82/14/582528214.db2.gz DKIBHTSJKBJDHK-ZJUUUORDSA-N 1 3 188.315 0.687 20 0 ACADHO C[NH+]1CCC(CNC2(C)COC2)CC1 895758902 582530225 /nfs/dbraw/zinc/53/02/25/582530225.db2.gz OZDLJHHGUDWERR-UHFFFAOYSA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@H]1CCCN1C[C@@H]1CC[NH2+]C1 238383442 582551717 /nfs/dbraw/zinc/55/17/17/582551717.db2.gz ITZCZPICCKWISU-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@@H](CC(C)C)N[C@@H](C)C[NH3+] 841066827 582553486 /nfs/dbraw/zinc/55/34/86/582553486.db2.gz PAFPRUAEIMGVSO-VHSXEESVSA-N 1 3 188.315 0.984 20 0 ACADHO COC[C@H](CC(C)C)N[C@@H](C)C[NH3+] 841066824 582553499 /nfs/dbraw/zinc/55/34/99/582553499.db2.gz PAFPRUAEIMGVSO-UWVGGRQHSA-N 1 3 188.315 0.984 20 0 ACADHO CCO[C@@H]1CCCN(CCC[NH3+])C1 42420675 582559210 /nfs/dbraw/zinc/55/92/10/582559210.db2.gz OBRHLBSKYLJOSY-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO CCO[C@H]1CCCN(CCC[NH3+])C1 42420676 582559386 /nfs/dbraw/zinc/55/93/86/582559386.db2.gz OBRHLBSKYLJOSY-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO C[C@@H](NCC1([NH3+])CC1)[C@@H]1CCCO1 902405640 582598904 /nfs/dbraw/zinc/59/89/04/582598904.db2.gz JPNDUNZMXCBIKW-BDAKNGLRSA-N 1 3 184.283 0.635 20 0 ACADHO C[C@H](NCC1([NH3+])CC1)[C@H]1CCCO1 902405641 582599242 /nfs/dbraw/zinc/59/92/42/582599242.db2.gz JPNDUNZMXCBIKW-DTWKUNHWSA-N 1 3 184.283 0.635 20 0 ACADHO C[C@@H](NCC1([NH3+])CC1)[C@H]1CCCO1 902405643 582599269 /nfs/dbraw/zinc/59/92/69/582599269.db2.gz JPNDUNZMXCBIKW-RKDXNWHRSA-N 1 3 184.283 0.635 20 0 ACADHO C[C@H](NCC1([NH3+])CC1)[C@@H]1CCCO1 902405642 582599688 /nfs/dbraw/zinc/59/96/88/582599688.db2.gz JPNDUNZMXCBIKW-IUCAKERBSA-N 1 3 184.283 0.635 20 0 ACADHO C[C@@H]1C[C@@H](NCC2([NH3+])CC2)[C@@H](C)O1 902408519 582600311 /nfs/dbraw/zinc/60/03/11/582600311.db2.gz YQXOKDWAISGNLB-IWSPIJDZSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@H]1O[C@H](C)C[C@H]1NCC1([NH3+])CC1 902408518 582600576 /nfs/dbraw/zinc/60/05/76/582600576.db2.gz YQXOKDWAISGNLB-HRDYMLBCSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@H]1C[C@H](NCC2([NH3+])CC2)[C@@H](C)O1 902408517 582600472 /nfs/dbraw/zinc/60/04/72/582600472.db2.gz YQXOKDWAISGNLB-HLTSFMKQSA-N 1 3 184.283 0.633 20 0 ACADHO C[C@@H]1O[C@H](C)C[C@@H]1NCC1([NH3+])CC1 902408520 582600818 /nfs/dbraw/zinc/60/08/18/582600818.db2.gz YQXOKDWAISGNLB-VGMNWLOBSA-N 1 3 184.283 0.633 20 0 ACADHO NOCCC[NH2+][C@@H]1CCC[C@H](N)C1 902416146 582603624 /nfs/dbraw/zinc/60/36/24/582603624.db2.gz SSZYCVRDOKUEPA-DTWKUNHWSA-N 1 3 187.287 0.126 20 0 ACADHO CC[C@@H](COC)NCC1([NH3+])CC1 902417586 582603850 /nfs/dbraw/zinc/60/38/50/582603850.db2.gz UEGMTXNJAOJEKG-QMMMGPOBSA-N 1 3 172.272 0.492 20 0 ACADHO NOCCC[NH2+][C@@H]1CCC[C@@H](N)C1 902416148 582603887 /nfs/dbraw/zinc/60/38/87/582603887.db2.gz SSZYCVRDOKUEPA-RKDXNWHRSA-N 1 3 187.287 0.126 20 0 ACADHO NOCCC[NH2+][C@H]1CCC[C@H](N)C1 902416147 582603914 /nfs/dbraw/zinc/60/39/14/582603914.db2.gz SSZYCVRDOKUEPA-IUCAKERBSA-N 1 3 187.287 0.126 20 0 ACADHO NOCCC[NH2+][C@H]1CCC[C@@H](N)C1 902416145 582603995 /nfs/dbraw/zinc/60/39/95/582603995.db2.gz SSZYCVRDOKUEPA-BDAKNGLRSA-N 1 3 187.287 0.126 20 0 ACADHO CC[C@H](COC)NCC1([NH3+])CC1 902417585 582604007 /nfs/dbraw/zinc/60/40/07/582604007.db2.gz UEGMTXNJAOJEKG-MRVPVSSYSA-N 1 3 172.272 0.492 20 0 ACADHO C[C@H]1OCC[C@H]1NCC1([NH3+])CC1 902413987 582605273 /nfs/dbraw/zinc/60/52/73/582605273.db2.gz QSFFXANOPMYTJL-HTQZYQBOSA-N 1 3 170.256 0.245 20 0 ACADHO C[C@@H]1OCC[C@@H]1NCC1([NH3+])CC1 902413992 582605292 /nfs/dbraw/zinc/60/52/92/582605292.db2.gz QSFFXANOPMYTJL-YUMQZZPRSA-N 1 3 170.256 0.245 20 0 ACADHO CO[C@H](C)[C@@H](C)NCC1([NH3+])CC1 902415117 582605312 /nfs/dbraw/zinc/60/53/12/582605312.db2.gz BDEGBPNVHKBWAO-HTQZYQBOSA-N 1 3 172.272 0.491 20 0 ACADHO C[C@@H]1OCC[C@H]1NCC1([NH3+])CC1 902413989 582605490 /nfs/dbraw/zinc/60/54/90/582605490.db2.gz QSFFXANOPMYTJL-JGVFFNPUSA-N 1 3 170.256 0.245 20 0 ACADHO COC[C@H](NCC1([NH3+])CC1)C(C)C 902414288 582605498 /nfs/dbraw/zinc/60/54/98/582605498.db2.gz VRMKPORNRCPFGL-VIFPVBQESA-N 1 3 186.299 0.738 20 0 ACADHO COC[C@@H](NCC1([NH3+])CC1)C(C)C 902414287 582605521 /nfs/dbraw/zinc/60/55/21/582605521.db2.gz VRMKPORNRCPFGL-SECBINFHSA-N 1 3 186.299 0.738 20 0 ACADHO C[C@H]1OCC[C@@H]1NCC1([NH3+])CC1 902413991 582605548 /nfs/dbraw/zinc/60/55/48/582605548.db2.gz QSFFXANOPMYTJL-SFYZADRCSA-N 1 3 170.256 0.245 20 0 ACADHO NOCCCNC1C[C@@H]2CC[C@H](C1)[NH2+]2 902414938 582605690 /nfs/dbraw/zinc/60/56/90/582605690.db2.gz HJKMLCFZCNGJQR-ULKQDVFKSA-N 1 3 199.298 0.139 20 0 ACADHO CC(C)[NH2+][C@@H]1C[C@H]2CC[C@@H]1N2 902474399 582605990 /nfs/dbraw/zinc/60/59/90/582605990.db2.gz DYHHYYUVJCPTGR-HRDYMLBCSA-N 1 3 154.257 0.877 20 0 ACADHO C1CC([NH2+][C@@H]2C[C@H]3CC[C@@H]2N3)CCO1 902472734 582606089 /nfs/dbraw/zinc/60/60/89/582606089.db2.gz GOSAHNLSMUAEGL-OUAUKWLOSA-N 1 3 196.294 0.648 20 0 ACADHO CO[C@@H](C)[C@@H](C)NCC1([NH3+])CC1 902415119 582606124 /nfs/dbraw/zinc/60/61/24/582606124.db2.gz BDEGBPNVHKBWAO-SFYZADRCSA-N 1 3 172.272 0.491 20 0 ACADHO CO[C@@H](C)[C@H](C)NCC1([NH3+])CC1 902415120 582606461 /nfs/dbraw/zinc/60/64/61/582606461.db2.gz BDEGBPNVHKBWAO-YUMQZZPRSA-N 1 3 172.272 0.491 20 0 ACADHO CO[C@H](C)[C@H](C)NCC1([NH3+])CC1 902415118 582606489 /nfs/dbraw/zinc/60/64/89/582606489.db2.gz BDEGBPNVHKBWAO-JGVFFNPUSA-N 1 3 172.272 0.491 20 0 ACADHO C[C@H](NCC[C@@H](O)C1CC1)C1C[NH2+]C1 902505108 582608228 /nfs/dbraw/zinc/60/82/28/582608228.db2.gz QLRARCHIARSBRE-GZMMTYOYSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@H]([NH2+]CC[C@@H](O)C1CC1)C1CNC1 902505108 582608230 /nfs/dbraw/zinc/60/82/30/582608230.db2.gz QLRARCHIARSBRE-GZMMTYOYSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@H](NCC[C@H](O)C1CC1)C1C[NH2+]C1 902505110 582608268 /nfs/dbraw/zinc/60/82/68/582608268.db2.gz QLRARCHIARSBRE-KWQFWETISA-N 1 3 198.310 0.345 20 0 ACADHO C[C@H]([NH2+]CC[C@H](O)C1CC1)C1CNC1 902505110 582608269 /nfs/dbraw/zinc/60/82/69/582608269.db2.gz QLRARCHIARSBRE-KWQFWETISA-N 1 3 198.310 0.345 20 0 ACADHO [NH3+][C@@H]1CCC[C@H]1NCC[C@@H](O)C1CC1 902505414 582608341 /nfs/dbraw/zinc/60/83/41/582608341.db2.gz SAEUSUIRQXKOLQ-GMTAPVOTSA-N 1 3 198.310 0.617 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H]1NCC[C@H](O)C1CC1 902505418 582608377 /nfs/dbraw/zinc/60/83/77/582608377.db2.gz SAEUSUIRQXKOLQ-VWYCJHECSA-N 1 3 198.310 0.617 20 0 ACADHO C[C@@H](NCC[C@H](O)C1CC1)C1C[NH2+]C1 902505109 582608495 /nfs/dbraw/zinc/60/84/95/582608495.db2.gz QLRARCHIARSBRE-KCJUWKMLSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@@H]([NH2+]CC[C@H](O)C1CC1)C1CNC1 902505109 582608499 /nfs/dbraw/zinc/60/84/99/582608499.db2.gz QLRARCHIARSBRE-KCJUWKMLSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@@H](NCC[C@@H](O)C1CC1)C1C[NH2+]C1 902505111 582608587 /nfs/dbraw/zinc/60/85/87/582608587.db2.gz QLRARCHIARSBRE-LDYMZIIASA-N 1 3 198.310 0.345 20 0 ACADHO C[C@@H]([NH2+]CC[C@@H](O)C1CC1)C1CNC1 902505111 582608590 /nfs/dbraw/zinc/60/85/90/582608590.db2.gz QLRARCHIARSBRE-LDYMZIIASA-N 1 3 198.310 0.345 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H]1NCC[C@@H](O)C1CC1 902505417 582608660 /nfs/dbraw/zinc/60/86/60/582608660.db2.gz SAEUSUIRQXKOLQ-OUAUKWLOSA-N 1 3 198.310 0.617 20 0 ACADHO [NH3+][C@@H]1CCC[C@H]1NCC[C@H](O)C1CC1 902505416 582608695 /nfs/dbraw/zinc/60/86/95/582608695.db2.gz SAEUSUIRQXKOLQ-MXWKQRLJSA-N 1 3 198.310 0.617 20 0 ACADHO C[C@@](C[NH3+])(NCCOC1CC1)C1CC1 903427172 582623749 /nfs/dbraw/zinc/62/37/49/582623749.db2.gz UJIXVBPJBGGHFA-NSHDSACASA-N 1 3 198.310 0.882 20 0 ACADHO C[C@](C[NH3+])(NCCOC1CC1)C1CC1 903427169 582623983 /nfs/dbraw/zinc/62/39/83/582623983.db2.gz UJIXVBPJBGGHFA-LLVKDONJSA-N 1 3 198.310 0.882 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN1CCC[C@@H](O)C1 903460642 582624259 /nfs/dbraw/zinc/62/42/59/582624259.db2.gz GMZTZVKIMGVUFM-OUAUKWLOSA-N 1 3 198.310 0.299 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN1CCC[C@H](O)C1 903460643 582624344 /nfs/dbraw/zinc/62/43/44/582624344.db2.gz GMZTZVKIMGVUFM-VWYCJHECSA-N 1 3 198.310 0.299 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN1CCC[C@H]1CO 903454068 582624440 /nfs/dbraw/zinc/62/44/40/582624440.db2.gz UDFDVTXTDMLAEJ-VWYCJHECSA-N 1 3 198.310 0.299 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN1CCC[C@@H]1CO 903491069 582625549 /nfs/dbraw/zinc/62/55/49/582625549.db2.gz UDFDVTXTDMLAEJ-OUAUKWLOSA-N 1 3 198.310 0.299 20 0 ACADHO C[C@@H]1CCOCCN1C[C@@H]1CC[NH2+]C1 903832294 582627177 /nfs/dbraw/zinc/62/71/77/582627177.db2.gz PNAQRNUPYGKAPM-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H]1CCOCCN1C[C@H]1CC[NH2+]C1 903832295 582628197 /nfs/dbraw/zinc/62/81/97/582628197.db2.gz PNAQRNUPYGKAPM-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO CC[N@H+](CCO)C[C@H](N)CC(F)F 903873386 582628551 /nfs/dbraw/zinc/62/85/51/582628551.db2.gz PQESTBSHMVJVKX-SSDOTTSWSA-N 1 3 196.241 0.283 20 0 ACADHO CC[N@@H+](CCO)C[C@H](N)CC(F)F 903873386 582628554 /nfs/dbraw/zinc/62/85/54/582628554.db2.gz PQESTBSHMVJVKX-SSDOTTSWSA-N 1 3 196.241 0.283 20 0 ACADHO CC[N@H+](CCO)C[C@@H](N)CC(F)F 903873387 582628840 /nfs/dbraw/zinc/62/88/40/582628840.db2.gz PQESTBSHMVJVKX-ZETCQYMHSA-N 1 3 196.241 0.283 20 0 ACADHO CC[N@@H+](CCO)C[C@@H](N)CC(F)F 903873387 582628843 /nfs/dbraw/zinc/62/88/43/582628843.db2.gz PQESTBSHMVJVKX-ZETCQYMHSA-N 1 3 196.241 0.283 20 0 ACADHO C[C@H]1CCOCCN1C[C@@H]1CC[NH2+]C1 903832297 582628863 /nfs/dbraw/zinc/62/88/63/582628863.db2.gz PNAQRNUPYGKAPM-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H]1CCOCCN1C[C@H]1CC[NH2+]C1 903832296 582628908 /nfs/dbraw/zinc/62/89/08/582628908.db2.gz PNAQRNUPYGKAPM-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H](O)C[N@H+](C)C[C@H](N)CC(F)F 903904574 582629542 /nfs/dbraw/zinc/62/95/42/582629542.db2.gz XACCSJNCTXWRKO-NKWVEPMBSA-N 1 3 196.241 0.282 20 0 ACADHO C[C@H](O)C[N@@H+](C)C[C@H](N)CC(F)F 903904574 582629544 /nfs/dbraw/zinc/62/95/44/582629544.db2.gz XACCSJNCTXWRKO-NKWVEPMBSA-N 1 3 196.241 0.282 20 0 ACADHO C[C@@H](O)C[N@H+](C)C[C@H](N)CC(F)F 903904575 582629928 /nfs/dbraw/zinc/62/99/28/582629928.db2.gz XACCSJNCTXWRKO-RNFRBKRXSA-N 1 3 196.241 0.282 20 0 ACADHO C[C@@H](O)C[N@@H+](C)C[C@H](N)CC(F)F 903904575 582629931 /nfs/dbraw/zinc/62/99/31/582629931.db2.gz XACCSJNCTXWRKO-RNFRBKRXSA-N 1 3 196.241 0.282 20 0 ACADHO C[C@H](O)C[N@H+](C)C[C@@H](N)CC(F)F 903904572 582630175 /nfs/dbraw/zinc/63/01/75/582630175.db2.gz XACCSJNCTXWRKO-BQBZGAKWSA-N 1 3 196.241 0.282 20 0 ACADHO C[C@H](O)C[N@@H+](C)C[C@@H](N)CC(F)F 903904572 582630177 /nfs/dbraw/zinc/63/01/77/582630177.db2.gz XACCSJNCTXWRKO-BQBZGAKWSA-N 1 3 196.241 0.282 20 0 ACADHO C[C@@H](O)C[N@H+](C)C[C@@H](N)CC(F)F 903904576 582630328 /nfs/dbraw/zinc/63/03/28/582630328.db2.gz XACCSJNCTXWRKO-RQJHMYQMSA-N 1 3 196.241 0.282 20 0 ACADHO C[C@@H](O)C[N@@H+](C)C[C@@H](N)CC(F)F 903904576 582630330 /nfs/dbraw/zinc/63/03/30/582630330.db2.gz XACCSJNCTXWRKO-RQJHMYQMSA-N 1 3 196.241 0.282 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CNC1CCOCC1 903968184 582630442 /nfs/dbraw/zinc/63/04/42/582630442.db2.gz RKFHYEUYOKRZFU-ZJUUUORDSA-N 1 3 198.310 0.611 20 0 ACADHO C[C@@H]1CNC[C@H]1[NH2+]CC[C@@H]1CCOC1 903964075 582630470 /nfs/dbraw/zinc/63/04/70/582630470.db2.gz LARSEPQXMMOGOC-GMTAPVOTSA-N 1 3 198.310 0.611 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@@H]1CCO[C@@H]1C 903968400 582630765 /nfs/dbraw/zinc/63/07/65/582630765.db2.gz UYYSAHFQTKUKNI-CHWFTXMASA-N 1 3 198.310 0.609 20 0 ACADHO C[C@@H]1OCC[C@@H]1NC[C@@H]1C[NH2+]C[C@H]1C 903968401 582630777 /nfs/dbraw/zinc/63/07/77/582630777.db2.gz UYYSAHFQTKUKNI-RCWTZXSCSA-N 1 3 198.310 0.609 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@H]1CCO[C@@H]1C 903968403 582630798 /nfs/dbraw/zinc/63/07/98/582630798.db2.gz UYYSAHFQTKUKNI-ZNSHCXBVSA-N 1 3 198.310 0.609 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@@H]1CCO[C@H]1C 903968402 582630810 /nfs/dbraw/zinc/63/08/10/582630810.db2.gz UYYSAHFQTKUKNI-VPOLOUISSA-N 1 3 198.310 0.609 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1NC1CCN(C)CC1 903964776 582630819 /nfs/dbraw/zinc/63/08/19/582630819.db2.gz VHBHNVMYFIQCST-MWLCHTKSSA-N 1 3 197.326 0.278 20 0 ACADHO C[C@@H]1CNC[C@H]1[NH2+]CC[C@H]1CCOC1 903964076 582631107 /nfs/dbraw/zinc/63/11/07/582631107.db2.gz LARSEPQXMMOGOC-OUAUKWLOSA-N 1 3 198.310 0.611 20 0 ACADHO Cc1cc(CNC2CC(C[NH3+])C2)on1 904369157 582635874 /nfs/dbraw/zinc/63/58/74/582635874.db2.gz ZMZMHBAJYQGBTM-UHFFFAOYSA-N 1 3 195.266 0.810 20 0 ACADHO C[C@@H](O)CNC[C@@]1(C)CCC[NH2+]C1 904363596 582636842 /nfs/dbraw/zinc/63/68/42/582636842.db2.gz KFRZBGYNWWSLJJ-ZJUUUORDSA-N 1 3 186.299 0.347 20 0 ACADHO C[C@@H](O)C[NH2+]C[C@@]1(C)CCCNC1 904363596 582636844 /nfs/dbraw/zinc/63/68/44/582636844.db2.gz KFRZBGYNWWSLJJ-ZJUUUORDSA-N 1 3 186.299 0.347 20 0 ACADHO C[C@@H](O)CNC[C@]1(C)CCC[NH2+]C1 904363595 582636866 /nfs/dbraw/zinc/63/68/66/582636866.db2.gz KFRZBGYNWWSLJJ-NXEZZACHSA-N 1 3 186.299 0.347 20 0 ACADHO C[C@@H](O)C[NH2+]C[C@]1(C)CCCNC1 904363595 582636868 /nfs/dbraw/zinc/63/68/68/582636868.db2.gz KFRZBGYNWWSLJJ-NXEZZACHSA-N 1 3 186.299 0.347 20 0 ACADHO Cc1cnccc1C[NH2+]CC1(N)CC1 904444836 582638111 /nfs/dbraw/zinc/63/81/11/582638111.db2.gz STBVRSKAGXLFEG-UHFFFAOYSA-N 1 3 191.278 0.971 20 0 ACADHO CC(C)[C@@H](CN)C[NH2+]CCCON 904457023 582639121 /nfs/dbraw/zinc/63/91/21/582639121.db2.gz KFSQYAHEOBBDPV-VIFPVBQESA-N 1 3 189.303 0.087 20 0 ACADHO CC(C)[C@H](CN)C[NH2+]CCCON 904457022 582639222 /nfs/dbraw/zinc/63/92/22/582639222.db2.gz KFSQYAHEOBBDPV-SECBINFHSA-N 1 3 189.303 0.087 20 0 ACADHO NC[C@@H]1CCCC[C@@H]1[NH2+][C@H]1CCOC1 252491201 582639775 /nfs/dbraw/zinc/63/97/75/582639775.db2.gz LYBAGBYROILDJX-DCAQKATOSA-N 1 3 198.310 0.882 20 0 ACADHO [NH3+]C[C@@H]1CCCC[C@@H]1N[C@H]1CCOC1 252491201 582639777 /nfs/dbraw/zinc/63/97/77/582639777.db2.gz LYBAGBYROILDJX-DCAQKATOSA-N 1 3 198.310 0.882 20 0 ACADHO NCc1ccccc1NCCC[NH3+] 904486943 582639783 /nfs/dbraw/zinc/63/97/83/582639783.db2.gz ZLUXZHYXHPRLGA-UHFFFAOYSA-N 1 3 179.267 0.906 20 0 ACADHO NC[C@@H]1CCCC[C@H]1[NH2+][C@H]1CCOC1 252491203 582639827 /nfs/dbraw/zinc/63/98/27/582639827.db2.gz LYBAGBYROILDJX-GARJFASQSA-N 1 3 198.310 0.882 20 0 ACADHO [NH3+]C[C@@H]1CCCC[C@H]1N[C@H]1CCOC1 252491203 582639829 /nfs/dbraw/zinc/63/98/29/582639829.db2.gz LYBAGBYROILDJX-GARJFASQSA-N 1 3 198.310 0.882 20 0 ACADHO C[C@@H]1C[C@@H]1C[NH2+][C@H]1C[C@H](N)C1 906518882 582655577 /nfs/dbraw/zinc/65/55/77/582655577.db2.gz TYWVYUWRLAIUNA-FNCVBFRFSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@@H]1C[C@@H]1CN[C@H]1C[C@H]([NH3+])C1 906518882 582655578 /nfs/dbraw/zinc/65/55/78/582655578.db2.gz TYWVYUWRLAIUNA-FNCVBFRFSA-N 1 3 154.257 0.722 20 0 ACADHO CC1(C[NH2+][C@H]2C[C@H](N)C2)CC1 906518549 582655611 /nfs/dbraw/zinc/65/56/11/582655611.db2.gz ROCDVMPIHXDTGP-ZKCHVHJHSA-N 1 3 154.257 0.866 20 0 ACADHO CC1(CN[C@H]2C[C@H]([NH3+])C2)CC1 906518549 582655614 /nfs/dbraw/zinc/65/56/14/582655614.db2.gz ROCDVMPIHXDTGP-ZKCHVHJHSA-N 1 3 154.257 0.866 20 0 ACADHO C[C@H]1C[C@@H]1C[NH2+][C@H]1C[C@H](N)C1 906518884 582655626 /nfs/dbraw/zinc/65/56/26/582655626.db2.gz TYWVYUWRLAIUNA-KZVJFYERSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@H]1C[C@@H]1CN[C@H]1C[C@H]([NH3+])C1 906518884 582655627 /nfs/dbraw/zinc/65/56/27/582655627.db2.gz TYWVYUWRLAIUNA-KZVJFYERSA-N 1 3 154.257 0.722 20 0 ACADHO N[C@H]1C[C@H]([NH2+]C[C@H]2CCCOC2)C1 906517248 582655638 /nfs/dbraw/zinc/65/56/38/582655638.db2.gz KWRDREAYQAXHKG-OPRDCNLKSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+][C@H]1C[C@H](NC[C@H]2CCCOC2)C1 906517248 582655640 /nfs/dbraw/zinc/65/56/40/582655640.db2.gz KWRDREAYQAXHKG-OPRDCNLKSA-N 1 3 184.283 0.492 20 0 ACADHO N[C@H]1C[C@H]([NH2+]C[C@@H]2CCSC2)C1 906517578 582655647 /nfs/dbraw/zinc/65/56/47/582655647.db2.gz HPSXYEDNUJKUEE-CIUDSAMLSA-N 1 3 186.324 0.819 20 0 ACADHO [NH3+][C@H]1C[C@H](NC[C@@H]2CCSC2)C1 906517578 582655650 /nfs/dbraw/zinc/65/56/50/582655650.db2.gz HPSXYEDNUJKUEE-CIUDSAMLSA-N 1 3 186.324 0.819 20 0 ACADHO N[C@H]1C[C@H]([NH2+]CC[C@H]2CCOC2)C1 906518017 582655764 /nfs/dbraw/zinc/65/57/64/582655764.db2.gz NDOPKZUFAIZFNM-GUBZILKMSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+][C@H]1C[C@H](NCC[C@H]2CCOC2)C1 906518017 582655771 /nfs/dbraw/zinc/65/57/71/582655771.db2.gz NDOPKZUFAIZFNM-GUBZILKMSA-N 1 3 184.283 0.492 20 0 ACADHO N[C@H]1C[C@H]([NH2+]C[C@H]2CCSC2)C1 906517579 582655787 /nfs/dbraw/zinc/65/57/87/582655787.db2.gz HPSXYEDNUJKUEE-IWSPIJDZSA-N 1 3 186.324 0.819 20 0 ACADHO [NH3+][C@H]1C[C@H](NC[C@H]2CCSC2)C1 906517579 582655790 /nfs/dbraw/zinc/65/57/90/582655790.db2.gz HPSXYEDNUJKUEE-IWSPIJDZSA-N 1 3 186.324 0.819 20 0 ACADHO C[C@H]1C[C@H]1C[NH2+][C@H]1C[C@H](N)C1 906518883 582655943 /nfs/dbraw/zinc/65/59/43/582655943.db2.gz TYWVYUWRLAIUNA-JBDRJPRFSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@H]1C[C@H]1CN[C@H]1C[C@H]([NH3+])C1 906518883 582655945 /nfs/dbraw/zinc/65/59/45/582655945.db2.gz TYWVYUWRLAIUNA-JBDRJPRFSA-N 1 3 154.257 0.722 20 0 ACADHO CC(C)C[NH2+][C@H]1C[C@H](N)C1 906516292 582656051 /nfs/dbraw/zinc/65/60/51/582656051.db2.gz BDTRLNYBXZUDRN-ZKCHVHJHSA-N 1 3 142.246 0.722 20 0 ACADHO CC(C)CN[C@H]1C[C@H]([NH3+])C1 906516292 582656052 /nfs/dbraw/zinc/65/60/52/582656052.db2.gz BDTRLNYBXZUDRN-ZKCHVHJHSA-N 1 3 142.246 0.722 20 0 ACADHO COCC(C)(C)C[NH2+][C@H]1C[C@H](N)C1 906518019 582656127 /nfs/dbraw/zinc/65/61/27/582656127.db2.gz NDYYIUBBXKNTPH-KYZUINATSA-N 1 3 186.299 0.738 20 0 ACADHO COCC(C)(C)CN[C@H]1C[C@H]([NH3+])C1 906518019 582656128 /nfs/dbraw/zinc/65/61/28/582656128.db2.gz NDYYIUBBXKNTPH-KYZUINATSA-N 1 3 186.299 0.738 20 0 ACADHO [NH3+][C@H]1C[C@H](NCC2=CCCOC2)C1 906517583 582656138 /nfs/dbraw/zinc/65/61/38/582656138.db2.gz HROOCTKLCQQDHM-MGCOHNPYSA-N 1 3 182.267 0.412 20 0 ACADHO N[C@H]1C[C@H]([NH2+]CC[C@@H]2CCOC2)C1 906518018 582656217 /nfs/dbraw/zinc/65/62/17/582656217.db2.gz NDOPKZUFAIZFNM-OPRDCNLKSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+][C@H]1C[C@H](NCC[C@@H]2CCOC2)C1 906518018 582656222 /nfs/dbraw/zinc/65/62/22/582656222.db2.gz NDOPKZUFAIZFNM-OPRDCNLKSA-N 1 3 184.283 0.492 20 0 ACADHO C[C@@H]1C[C@H]1C[NH2+][C@H]1C[C@H](N)C1 906518881 582656346 /nfs/dbraw/zinc/65/63/46/582656346.db2.gz TYWVYUWRLAIUNA-BZNPZCIMSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@@H]1C[C@H]1CN[C@H]1C[C@H]([NH3+])C1 906518881 582656349 /nfs/dbraw/zinc/65/63/49/582656349.db2.gz TYWVYUWRLAIUNA-BZNPZCIMSA-N 1 3 154.257 0.722 20 0 ACADHO N[C@H]1C[C@H]([NH2+]C[C@@H]2CCCOC2)C1 906517246 582656403 /nfs/dbraw/zinc/65/64/03/582656403.db2.gz KWRDREAYQAXHKG-GUBZILKMSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+][C@H]1C[C@H](NC[C@@H]2CCCOC2)C1 906517246 582656407 /nfs/dbraw/zinc/65/64/07/582656407.db2.gz KWRDREAYQAXHKG-GUBZILKMSA-N 1 3 184.283 0.492 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)N[C@H]1CCN(C)C1 906503968 582656864 /nfs/dbraw/zinc/65/68/64/582656864.db2.gz YOCYKDOICTXZKU-GUBZILKMSA-N 1 3 185.315 0.406 20 0 ACADHO C[C@H]([NH3+])C[C@@H](C)N[C@H]1CCN(C)C1 906503961 582656891 /nfs/dbraw/zinc/65/68/91/582656891.db2.gz YOCYKDOICTXZKU-AEJSXWLSSA-N 1 3 185.315 0.406 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)N[C@@H]1CCN(C)C1 906503971 582656976 /nfs/dbraw/zinc/65/69/76/582656976.db2.gz YOCYKDOICTXZKU-LPEHRKFASA-N 1 3 185.315 0.406 20 0 ACADHO C[C@H]([NH3+])C[C@@H](C)N[C@@H]1CCN(C)C1 906503969 582657159 /nfs/dbraw/zinc/65/71/59/582657159.db2.gz YOCYKDOICTXZKU-IVZWLZJFSA-N 1 3 185.315 0.406 20 0 ACADHO CC(C)[C@](C)(CN)[NH2+]C[C@@H](C)N 379369935 582677481 /nfs/dbraw/zinc/67/74/81/582677481.db2.gz FNEABFAGMSASAY-BDAKNGLRSA-N 1 3 173.304 0.297 20 0 ACADHO CC(C)[C@](C)(CN)[NH2+]C[C@H](C)N 379369937 582677501 /nfs/dbraw/zinc/67/75/01/582677501.db2.gz FNEABFAGMSASAY-IUCAKERBSA-N 1 3 173.304 0.297 20 0 ACADHO CC(C)[C@@](C)(CN)[NH2+]C[C@@H](C)N 379369938 582677539 /nfs/dbraw/zinc/67/75/39/582677539.db2.gz FNEABFAGMSASAY-RKDXNWHRSA-N 1 3 173.304 0.297 20 0 ACADHO CC(C)[C@@](C)(CN)[NH2+]C[C@H](C)N 379369936 582677544 /nfs/dbraw/zinc/67/75/44/582677544.db2.gz FNEABFAGMSASAY-DTWKUNHWSA-N 1 3 173.304 0.297 20 0 ACADHO C[C@@H](N[C@H]1CCN(C)C1)[C@@H]1CCC[NH2+]1 817890739 582998830 /nfs/dbraw/zinc/99/88/30/582998830.db2.gz YHAMOKPROKKQKM-VWYCJHECSA-N 1 3 197.326 0.421 20 0 ACADHO C[C@@H](N[C@@H]1CCN(C)C1)[C@H]1CCC[NH2+]1 817890736 582998868 /nfs/dbraw/zinc/99/88/68/582998868.db2.gz YHAMOKPROKKQKM-GMTAPVOTSA-N 1 3 197.326 0.421 20 0 ACADHO C[C@@H](N[C@H]1CCN(C)C1)[C@H]1CCC[NH2+]1 817890738 582999033 /nfs/dbraw/zinc/99/90/33/582999033.db2.gz YHAMOKPROKKQKM-OUAUKWLOSA-N 1 3 197.326 0.421 20 0 ACADHO C[C@@H](N[C@@H]1CCN(C)C1)[C@@H]1CCC[NH2+]1 817890737 582999115 /nfs/dbraw/zinc/99/91/15/582999115.db2.gz YHAMOKPROKKQKM-MXWKQRLJSA-N 1 3 197.326 0.421 20 0 ACADHO NC1(C(=O)NCCCCCC[NH3+])CC1 843506368 583133330 /nfs/dbraw/zinc/13/33/30/583133330.db2.gz UEWJDFZSTIRJRW-UHFFFAOYSA-N 1 3 199.298 0.113 20 0 ACADHO C[C@@H]1CCCCN1[C@H](C)CNC(N)=[NH2+] 848986912 583170728 /nfs/dbraw/zinc/17/07/28/583170728.db2.gz KSXLGWFCVLIBCO-RKDXNWHRSA-N 1 3 198.314 0.732 20 0 ACADHO CN(C)C1(CNC(N)=[NH2+])CCCCC1 848981182 583171448 /nfs/dbraw/zinc/17/14/48/583171448.db2.gz WMHPJHHNEDPNHH-UHFFFAOYSA-N 1 3 198.314 0.734 20 0 ACADHO CN(C)CCCNC(=[NH2+])N(C)C1CC1 848980347 583171570 /nfs/dbraw/zinc/17/15/70/583171570.db2.gz CUDFASNSNQZNSI-UHFFFAOYSA-N 1 3 198.314 0.557 20 0 ACADHO CC(C)(CNC(N)=[NH2+])N1CCCCC1 848981692 583171816 /nfs/dbraw/zinc/17/18/16/583171816.db2.gz TYRYONZNQZCXDW-UHFFFAOYSA-N 1 3 198.314 0.734 20 0 ACADHO CN(C)CCCNC(=[NH2+])NC1CCC1 848980465 583171900 /nfs/dbraw/zinc/17/19/00/583171900.db2.gz PUQPGEMZUWYIAC-UHFFFAOYSA-N 1 3 198.314 0.605 20 0 ACADHO CN1CC[C@H](CNC(=[NH2+])N2CCC2)C1 848992755 583172322 /nfs/dbraw/zinc/17/23/22/583172322.db2.gz SHCZMTFFHYZSNE-SECBINFHSA-N 1 3 196.298 0.168 20 0 ACADHO CN1CC[C@@H](CNC(=[NH2+])N2CCC2)C1 848992756 583172495 /nfs/dbraw/zinc/17/24/95/583172495.db2.gz SHCZMTFFHYZSNE-VIFPVBQESA-N 1 3 196.298 0.168 20 0 ACADHO CC1CCN([C@@H](C)CNC(N)=[NH2+])CC1 848998648 583172913 /nfs/dbraw/zinc/17/29/13/583172913.db2.gz DSJBKWQHDHQUJO-VIFPVBQESA-N 1 3 198.314 0.590 20 0 ACADHO CC1CCN([C@H](C)CNC(N)=[NH2+])CC1 848998647 583173157 /nfs/dbraw/zinc/17/31/57/583173157.db2.gz DSJBKWQHDHQUJO-SECBINFHSA-N 1 3 198.314 0.590 20 0 ACADHO CC(C)(C)NCCNC(=[NH2+])N1CCC1 849005950 583173714 /nfs/dbraw/zinc/17/37/14/583173714.db2.gz FCIYGMUBUGEWGK-UHFFFAOYSA-N 1 3 198.314 0.605 20 0 ACADHO CN1CCC[C@H](CNC(=[NH2+])N(C)C)C1 849005508 583173950 /nfs/dbraw/zinc/17/39/50/583173950.db2.gz XDBBJUGHCKZPJC-SECBINFHSA-N 1 3 198.314 0.414 20 0 ACADHO CN1CCC[C@@H](CNC(=[NH2+])N(C)C)C1 849005511 583174035 /nfs/dbraw/zinc/17/40/35/583174035.db2.gz XDBBJUGHCKZPJC-VIFPVBQESA-N 1 3 198.314 0.414 20 0 ACADHO CN(C)CC1(CNC(N)=[NH2+])CCCC1 849019013 583175711 /nfs/dbraw/zinc/17/57/11/583175711.db2.gz ZDYHCGCZBAFHMU-UHFFFAOYSA-N 1 3 198.314 0.591 20 0 ACADHO C[C@H](CNC(=[NH2+])N1CCC1)CN(C)C 849030805 583176784 /nfs/dbraw/zinc/17/67/84/583176784.db2.gz YCAMNAYDQYNJLL-SECBINFHSA-N 1 3 198.314 0.414 20 0 ACADHO C[C@@H](CNC(=[NH2+])N1CCC1)CN(C)C 849030806 583176830 /nfs/dbraw/zinc/17/68/30/583176830.db2.gz YCAMNAYDQYNJLL-VIFPVBQESA-N 1 3 198.314 0.414 20 0 ACADHO CCCN1CCC[C@H]1CNC(N)=[NH2+] 849027916 583177029 /nfs/dbraw/zinc/17/70/29/583177029.db2.gz RAEDYBMZSAOYCH-QMMMGPOBSA-N 1 3 184.287 0.344 20 0 ACADHO C[C@@H](CNC(=[NH2+])N(C)C)CN(C)C 849030616 583177128 /nfs/dbraw/zinc/17/71/28/583177128.db2.gz PUBXWXLXLMTKTH-QMMMGPOBSA-N 1 3 186.303 0.270 20 0 ACADHO C[C@H](CNC(=[NH2+])N(C)C)CN(C)C 849030615 583177156 /nfs/dbraw/zinc/17/71/56/583177156.db2.gz PUBXWXLXLMTKTH-MRVPVSSYSA-N 1 3 186.303 0.270 20 0 ACADHO CNC(=[NH2+])NCCN1CCCC1(C)C 849039361 583178293 /nfs/dbraw/zinc/17/82/93/583178293.db2.gz UJUAGDAMWUKBPP-UHFFFAOYSA-N 1 3 198.314 0.605 20 0 ACADHO CCNC(=[NH2+])NC[C@H](C)N1CCCC1 112800819 583243475 /nfs/dbraw/zinc/24/34/75/583243475.db2.gz JUPKWRZPUZEQCM-VIFPVBQESA-N 1 3 198.314 0.605 20 0 ACADHO CCNC(=[NH2+])NC[C@@H](C)N1CCCC1 112800816 583243945 /nfs/dbraw/zinc/24/39/45/583243945.db2.gz JUPKWRZPUZEQCM-SECBINFHSA-N 1 3 198.314 0.605 20 0 ACADHO C[NH+](C)CCNc1ccnc(CO)c1 858309670 583269523 /nfs/dbraw/zinc/26/95/23/583269523.db2.gz FOBXWHKGEGRONG-UHFFFAOYSA-N 1 3 195.266 0.547 20 0 ACADHO C[C@H](NC[C@H]1C[C@H]([NH3+])C1)c1ncc[nH]1 873259061 583372888 /nfs/dbraw/zinc/37/28/88/583372888.db2.gz YJOBTLKDIVNKSF-CIUDSAMLSA-N 1 3 194.282 0.798 20 0 ACADHO C[C@H](NC[C@H]1C[C@@H]([NH3+])C1)c1ncc[nH]1 873251929 583371783 /nfs/dbraw/zinc/37/17/83/583371783.db2.gz YJOBTLKDIVNKSF-XHNCKOQMSA-N 1 3 194.282 0.798 20 0 ACADHO C[C@@H](NC[C@H]1C[C@@H]([NH3+])C1)c1ncc[nH]1 873251928 583371811 /nfs/dbraw/zinc/37/18/11/583371811.db2.gz YJOBTLKDIVNKSF-HLTSFMKQSA-N 1 3 194.282 0.798 20 0 ACADHO C[C@@H](NC[C@H]1C[C@H]([NH3+])C1)c1ncc[nH]1 873259062 583372570 /nfs/dbraw/zinc/37/25/70/583372570.db2.gz YJOBTLKDIVNKSF-IWSPIJDZSA-N 1 3 194.282 0.798 20 0 ACADHO C[C@@H]1CC[NH2+]C[C@@H]1NC[C@H]1C[C@H](O)C1 873295910 583373654 /nfs/dbraw/zinc/37/36/54/583373654.db2.gz BCAMSFOYTRRLJO-DBIOUOCHSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@@H]1CC[NH2+]C[C@H]1NC[C@H]1C[C@H](O)C1 873295914 583373785 /nfs/dbraw/zinc/37/37/85/583373785.db2.gz BCAMSFOYTRRLJO-GWOFURMSSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@H](N)C[C@H](C)[NH2+]C[C@H]1C[C@H](O)C1 873297037 583373797 /nfs/dbraw/zinc/37/37/97/583373797.db2.gz PXVJVLBNGSDPPM-XKNYDFJKSA-N 1 3 186.299 0.473 20 0 ACADHO C[C@@H](C[C@@H](C)N)[NH2+]C[C@H]1C[C@H](O)C1 873297036 583373976 /nfs/dbraw/zinc/37/39/76/583373976.db2.gz PXVJVLBNGSDPPM-UTINFBMNSA-N 1 3 186.299 0.473 20 0 ACADHO C[C@H](N)C[C@@H](C)[NH2+]C[C@H]1C[C@H](O)C1 873297035 583374000 /nfs/dbraw/zinc/37/40/00/583374000.db2.gz PXVJVLBNGSDPPM-JXUBOQSCSA-N 1 3 186.299 0.473 20 0 ACADHO C[C@@H](N)C[C@@H](C)[NH2+]C[C@H]1C[C@H](O)C1 873297038 583374163 /nfs/dbraw/zinc/37/41/63/583374163.db2.gz PXVJVLBNGSDPPM-ZYUZMQFOSA-N 1 3 186.299 0.473 20 0 ACADHO C[C@H]1CC[NH2+]C[C@@H]1NC[C@H]1C[C@H](O)C1 873295915 583374238 /nfs/dbraw/zinc/37/42/38/583374238.db2.gz BCAMSFOYTRRLJO-NAKRPEOUSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@H]1CC[NH2+]C[C@H]1NC[C@H]1C[C@H](O)C1 873295916 583374431 /nfs/dbraw/zinc/37/44/31/583374431.db2.gz BCAMSFOYTRRLJO-XWLWVQCSSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@@H]([NH3+])CN(C)C(=O)C1(N)CCCC1 877095579 583391171 /nfs/dbraw/zinc/39/11/71/583391171.db2.gz MRVRDPOTLQMFDE-MRVPVSSYSA-N 1 3 199.298 0.064 20 0 ACADHO C[C@H]([NH3+])CN(C)C(=O)C1(N)CCCC1 877095581 583391230 /nfs/dbraw/zinc/39/12/30/583391230.db2.gz MRVRDPOTLQMFDE-QMMMGPOBSA-N 1 3 199.298 0.064 20 0 ACADHO CC(C)C[C@@H]1CNCC[C@@H]1[NH3+] 213737932 583458847 /nfs/dbraw/zinc/45/88/47/583458847.db2.gz MKNLCOQICNCYFF-BDAKNGLRSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@@H]1C[NH2+]CC[C@@H]1N 213737932 583458850 /nfs/dbraw/zinc/45/88/50/583458850.db2.gz MKNLCOQICNCYFF-BDAKNGLRSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@@H]1CNCC[C@H]1[NH3+] 213738057 583459106 /nfs/dbraw/zinc/45/91/06/583459106.db2.gz MKNLCOQICNCYFF-RKDXNWHRSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@@H]1C[NH2+]CC[C@H]1N 213738057 583459111 /nfs/dbraw/zinc/45/91/11/583459111.db2.gz MKNLCOQICNCYFF-RKDXNWHRSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@H]1CNCC[C@H]1[NH3+] 213738122 583459358 /nfs/dbraw/zinc/45/93/58/583459358.db2.gz MKNLCOQICNCYFF-DTWKUNHWSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@H]1C[NH2+]CC[C@H]1N 213738122 583459360 /nfs/dbraw/zinc/45/93/60/583459360.db2.gz MKNLCOQICNCYFF-DTWKUNHWSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@H]1CNCC[C@@H]1[NH3+] 213737993 583459853 /nfs/dbraw/zinc/45/98/53/583459853.db2.gz MKNLCOQICNCYFF-IUCAKERBSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[C@H]1C[NH2+]CC[C@@H]1N 213737993 583459855 /nfs/dbraw/zinc/45/98/55/583459855.db2.gz MKNLCOQICNCYFF-IUCAKERBSA-N 1 3 156.273 0.969 20 0 ACADHO CN(C)CCCNC(=[NH2+])NCC1CC1 887345788 583508453 /nfs/dbraw/zinc/50/84/53/583508453.db2.gz DHCWIBVWKNTSGM-UHFFFAOYSA-N 1 3 198.314 0.462 20 0 ACADHO C[C@@H]1CN(C[C@@H]2CCCOC2)C[C@H]1[NH3+] 300050004 583509172 /nfs/dbraw/zinc/50/91/72/583509172.db2.gz WIQCNXZKTLVSQW-OUAUKWLOSA-N 1 3 198.310 0.692 20 0 ACADHO CC(C)C[NH2+]C[C@H]1CCCN1 40408506 490014177 /nfs/dbraw/zinc/01/41/77/490014177.db2.gz IOLUFZSYHQOSOW-SECBINFHSA-N 1 3 156.273 0.984 20 0 ACADHO CC(C)C[NH2+]C[C@@H]1CCCN1 40408502 490014317 /nfs/dbraw/zinc/01/43/17/490014317.db2.gz IOLUFZSYHQOSOW-VIFPVBQESA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]CCNC1CCCC1 40408847 490014629 /nfs/dbraw/zinc/01/46/29/490014629.db2.gz ONQBPUBVOSIZNN-UHFFFAOYSA-N 1 3 142.246 0.738 20 0 ACADHO CCCCN(CCO)CCC[NH3+] 42492026 490015251 /nfs/dbraw/zinc/01/52/51/490015251.db2.gz RNOJTOADPYOJLQ-UHFFFAOYSA-N 1 3 174.288 0.430 20 0 ACADHO C[C@@H]1CN(C[C@@H]2CC[NH2+]C2)CCCO1 61918625 490016530 /nfs/dbraw/zinc/01/65/30/490016530.db2.gz AEINTPQYVXIJOC-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H]1CN(C[C@@H]2CC[NH2+]C2)CCCO1 61918626 490016549 /nfs/dbraw/zinc/01/65/49/490016549.db2.gz AEINTPQYVXIJOC-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H](CC[NH+](C)C)N[C@H]1CCOC1 70968605 490018809 /nfs/dbraw/zinc/01/88/09/490018809.db2.gz FUHIUKSHUMXBQA-UWVGGRQHSA-N 1 3 186.299 0.705 20 0 ACADHO C[C@H](CC[NH+](C)C)N[C@@H]1CCOC1 70968601 490018908 /nfs/dbraw/zinc/01/89/08/490018908.db2.gz FUHIUKSHUMXBQA-NXEZZACHSA-N 1 3 186.299 0.705 20 0 ACADHO C1CC[NH+](CCCN[C@H]2CCOC2)C1 70964598 490018914 /nfs/dbraw/zinc/01/89/14/490018914.db2.gz PSRRBORJFIXIHV-NSHDSACASA-N 1 3 198.310 0.851 20 0 ACADHO C1CCN(CCC[NH2+][C@H]2CCOC2)C1 70964598 490018917 /nfs/dbraw/zinc/01/89/17/490018917.db2.gz PSRRBORJFIXIHV-NSHDSACASA-N 1 3 198.310 0.851 20 0 ACADHO C1CC[NH+](CCCN[C@@H]2CCOC2)C1 70964592 490019014 /nfs/dbraw/zinc/01/90/14/490019014.db2.gz PSRRBORJFIXIHV-LLVKDONJSA-N 1 3 198.310 0.851 20 0 ACADHO C1CCN(CCC[NH2+][C@@H]2CCOC2)C1 70964592 490019015 /nfs/dbraw/zinc/01/90/15/490019015.db2.gz PSRRBORJFIXIHV-LLVKDONJSA-N 1 3 198.310 0.851 20 0 ACADHO C[C@@H](CC[NH+](C)C)N[C@@H]1CCOC1 70968599 490019052 /nfs/dbraw/zinc/01/90/52/490019052.db2.gz FUHIUKSHUMXBQA-VHSXEESVSA-N 1 3 186.299 0.705 20 0 ACADHO C[C@H](CC[NH+](C)C)N[C@H]1CCOC1 70968609 490019122 /nfs/dbraw/zinc/01/91/22/490019122.db2.gz FUHIUKSHUMXBQA-ZJUUUORDSA-N 1 3 186.299 0.705 20 0 ACADHO C[NH2+]CCCN1CCN(C)C(C)(C)C1 82478046 490025218 /nfs/dbraw/zinc/02/52/18/490025218.db2.gz GTHUZDYJCCDQLE-UHFFFAOYSA-N 1 3 199.342 0.622 20 0 ACADHO C[C@H]([NH3+])CN1CCN(C)C(C)(C)C1 82478009 490025251 /nfs/dbraw/zinc/02/52/51/490025251.db2.gz ZYWRBCDLCVPRNL-VIFPVBQESA-N 1 3 185.315 0.360 20 0 ACADHO CN1CCN(CCC[NH3+])CC1(C)C 82477487 490025265 /nfs/dbraw/zinc/02/52/65/490025265.db2.gz PWKKLKBQLUSSAM-UHFFFAOYSA-N 1 3 185.315 0.361 20 0 ACADHO CC1CC([NH2+]C[C@@H](C)CN)C1 123581450 490028362 /nfs/dbraw/zinc/02/83/62/490028362.db2.gz SSDDUCPJSDWYHN-MGURRDGZSA-N 1 3 156.273 0.969 20 0 ACADHO CC1CC([NH2+]C[C@H](C)CN)C1 123581648 490028388 /nfs/dbraw/zinc/02/83/88/490028388.db2.gz SSDDUCPJSDWYHN-QJAFJHJLSA-N 1 3 156.273 0.969 20 0 ACADHO CC(C)C[NH2+][C@H](C)CCN 123619784 490028546 /nfs/dbraw/zinc/02/85/46/490028546.db2.gz WSPIQQDCJGZQAD-MRVPVSSYSA-N 1 3 144.262 0.969 20 0 ACADHO CC(C)C[NH2+][C@@H](C)CCN 123619597 490028607 /nfs/dbraw/zinc/02/86/07/490028607.db2.gz WSPIQQDCJGZQAD-QMMMGPOBSA-N 1 3 144.262 0.969 20 0 ACADHO C[NH+](C)CCCNCC1=CCCOC1 124622731 490031347 /nfs/dbraw/zinc/03/13/47/490031347.db2.gz ZIBUJQMJVIRXRA-UHFFFAOYSA-N 1 3 198.310 0.874 20 0 ACADHO C[C@@H](CO)N[C@H]1CC[N@@H+]2CCC[C@@H]2C1 126137416 490035869 /nfs/dbraw/zinc/03/58/69/490035869.db2.gz VTGQBTQBKYNELX-GARJFASQSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](CO)N[C@H]1CC[N@H+]2CCC[C@@H]2C1 126137416 490035873 /nfs/dbraw/zinc/03/58/73/490035873.db2.gz VTGQBTQBKYNELX-GARJFASQSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](CO)N[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 126137284 490036151 /nfs/dbraw/zinc/03/61/51/490036151.db2.gz VTGQBTQBKYNELX-HBNTYKKESA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](CO)N[C@@H]1CC[N@H+]2CCC[C@@H]2C1 126137284 490036152 /nfs/dbraw/zinc/03/61/52/490036152.db2.gz VTGQBTQBKYNELX-HBNTYKKESA-N 1 3 198.310 0.584 20 0 ACADHO C[NH2+]CCN[C@H]1CC[C@H](C)C1 129346641 490050246 /nfs/dbraw/zinc/05/02/46/490050246.db2.gz ZWADIMIGOOXBJO-IUCAKERBSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]CCN[C@H]1CC[C@@H](C)C1 129346419 490049870 /nfs/dbraw/zinc/04/98/70/490049870.db2.gz ZWADIMIGOOXBJO-BDAKNGLRSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]CCN[C@@H]1CC[C@@H](C)C1 129346842 490050264 /nfs/dbraw/zinc/05/02/64/490050264.db2.gz ZWADIMIGOOXBJO-RKDXNWHRSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]CCN[C@@H]1CC[C@H](C)C1 129347043 490050398 /nfs/dbraw/zinc/05/03/98/490050398.db2.gz ZWADIMIGOOXBJO-DTWKUNHWSA-N 1 3 156.273 0.984 20 0 ACADHO COCCN[C@H]1CC[N@H+](C)[C@@H](C)C1 129565181 490052310 /nfs/dbraw/zinc/05/23/10/490052310.db2.gz QLEQBCXJVJFZPE-UWVGGRQHSA-N 1 3 186.299 0.705 20 0 ACADHO C[C@H]1C[C@H](NCCO)CC[N@H+]1C 129762306 490053315 /nfs/dbraw/zinc/05/33/15/490053315.db2.gz GBMUWCNZHSQITM-DTWKUNHWSA-N 1 3 172.272 0.051 20 0 ACADHO COCCN[C@H]1CC[N@H+](C)[C@H](C)C1 129564927 490051789 /nfs/dbraw/zinc/05/17/89/490051789.db2.gz QLEQBCXJVJFZPE-ZJUUUORDSA-N 1 3 186.299 0.705 20 0 ACADHO COCCN[C@H]1CC[N@@H+](C)[C@H](C)C1 129564927 490051792 /nfs/dbraw/zinc/05/17/92/490051792.db2.gz QLEQBCXJVJFZPE-ZJUUUORDSA-N 1 3 186.299 0.705 20 0 ACADHO COCCN[C@@H]1CC[N@H+](C)[C@H](C)C1 129564506 490052003 /nfs/dbraw/zinc/05/20/03/490052003.db2.gz QLEQBCXJVJFZPE-NXEZZACHSA-N 1 3 186.299 0.705 20 0 ACADHO COCCN[C@@H]1CC[N@@H+](C)[C@H](C)C1 129564506 490052009 /nfs/dbraw/zinc/05/20/09/490052009.db2.gz QLEQBCXJVJFZPE-NXEZZACHSA-N 1 3 186.299 0.705 20 0 ACADHO COCCN[C@H]1CC[N@@H+](C)[C@@H](C)C1 129565181 490052312 /nfs/dbraw/zinc/05/23/12/490052312.db2.gz QLEQBCXJVJFZPE-UWVGGRQHSA-N 1 3 186.299 0.705 20 0 ACADHO COCCN[C@@H]1CC[N@H+](C)[C@@H](C)C1 129564700 490052546 /nfs/dbraw/zinc/05/25/46/490052546.db2.gz QLEQBCXJVJFZPE-VHSXEESVSA-N 1 3 186.299 0.705 20 0 ACADHO COCCN[C@@H]1CC[N@@H+](C)[C@@H](C)C1 129564700 490052549 /nfs/dbraw/zinc/05/25/49/490052549.db2.gz QLEQBCXJVJFZPE-VHSXEESVSA-N 1 3 186.299 0.705 20 0 ACADHO C[C@@H]1C[C@H](NCCO)CC[N@@H+]1C 129762110 490052882 /nfs/dbraw/zinc/05/28/82/490052882.db2.gz GBMUWCNZHSQITM-RKDXNWHRSA-N 1 3 172.272 0.051 20 0 ACADHO C[C@@H]1C[C@H](NCCO)CC[N@H+]1C 129762110 490052887 /nfs/dbraw/zinc/05/28/87/490052887.db2.gz GBMUWCNZHSQITM-RKDXNWHRSA-N 1 3 172.272 0.051 20 0 ACADHO C[C@@H]1C[C@@H](NCCO)CC[N@@H+]1C 129762492 490053213 /nfs/dbraw/zinc/05/32/13/490053213.db2.gz GBMUWCNZHSQITM-BDAKNGLRSA-N 1 3 172.272 0.051 20 0 ACADHO C[C@@H]1C[C@@H](NCCO)CC[N@H+]1C 129762492 490053216 /nfs/dbraw/zinc/05/32/16/490053216.db2.gz GBMUWCNZHSQITM-BDAKNGLRSA-N 1 3 172.272 0.051 20 0 ACADHO C[C@H]1C[C@H](NCCO)CC[N@@H+]1C 129762306 490053312 /nfs/dbraw/zinc/05/33/12/490053312.db2.gz GBMUWCNZHSQITM-DTWKUNHWSA-N 1 3 172.272 0.051 20 0 ACADHO C[C@H]1C[C@@H](NCCO)CC[N@@H+]1C 129762681 490053374 /nfs/dbraw/zinc/05/33/74/490053374.db2.gz GBMUWCNZHSQITM-IUCAKERBSA-N 1 3 172.272 0.051 20 0 ACADHO C[C@H]1C[C@@H](NCCO)CC[N@H+]1C 129762681 490053377 /nfs/dbraw/zinc/05/33/77/490053377.db2.gz GBMUWCNZHSQITM-IUCAKERBSA-N 1 3 172.272 0.051 20 0 ACADHO CO[C@@H]1CCC[N@H+](CCCN)CC1 211708459 490066060 /nfs/dbraw/zinc/06/60/60/490066060.db2.gz SGTOHSOONPFCOO-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO CO[C@@H]1CCC[N@@H+](CCCN)CC1 211708459 490066062 /nfs/dbraw/zinc/06/60/62/490066062.db2.gz SGTOHSOONPFCOO-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO CO[C@@H]1CCCN(CCC[NH3+])CC1 211708459 490066065 /nfs/dbraw/zinc/06/60/65/490066065.db2.gz SGTOHSOONPFCOO-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO CO[C@H]1CCC[N@H+](CCCN)CC1 211708554 490066216 /nfs/dbraw/zinc/06/62/16/490066216.db2.gz SGTOHSOONPFCOO-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO CO[C@H]1CCC[N@@H+](CCCN)CC1 211708554 490066219 /nfs/dbraw/zinc/06/62/19/490066219.db2.gz SGTOHSOONPFCOO-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO CO[C@H]1CCCN(CCC[NH3+])CC1 211708554 490066221 /nfs/dbraw/zinc/06/62/21/490066221.db2.gz SGTOHSOONPFCOO-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO CC[C@@H](C)[NH2+]CCOCCN(C)C 219304589 490072306 /nfs/dbraw/zinc/07/23/06/490072306.db2.gz CJMTVUJGWGQBMQ-SNVBAGLBSA-N 1 3 188.315 0.953 20 0 ACADHO CC[C@H](C)[NH2+]CCOCCN(C)C 219304617 490072723 /nfs/dbraw/zinc/07/27/23/490072723.db2.gz CJMTVUJGWGQBMQ-JTQLQIEISA-N 1 3 188.315 0.953 20 0 ACADHO CC[C@H](C)N(C)C[C@@H](O)C[NH3+] 222057803 490080465 /nfs/dbraw/zinc/08/04/65/490080465.db2.gz GMCWGZMJOMIRJF-YUMQZZPRSA-N 1 3 160.261 0.036 20 0 ACADHO CC[C@@H](C)N(C)C[C@@H](O)C[NH3+] 222057745 490080714 /nfs/dbraw/zinc/08/07/14/490080714.db2.gz GMCWGZMJOMIRJF-SFYZADRCSA-N 1 3 160.261 0.036 20 0 ACADHO COC[C@H](C)[N@@H+]1CC[C@](C)(CN)C1 300352671 490092558 /nfs/dbraw/zinc/09/25/58/490092558.db2.gz OEGOEQHWQKIYKH-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@H](C)[N@H+]1CC[C@](C)(CN)C1 300352671 490092562 /nfs/dbraw/zinc/09/25/62/490092562.db2.gz OEGOEQHWQKIYKH-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@H](C)N1CC[C@](C)(C[NH3+])C1 300352671 490092563 /nfs/dbraw/zinc/09/25/63/490092563.db2.gz OEGOEQHWQKIYKH-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@@H](C)[N@@H+]1CC[C@](C)(CN)C1 300352669 490092589 /nfs/dbraw/zinc/09/25/89/490092589.db2.gz OEGOEQHWQKIYKH-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@@H](C)[N@H+]1CC[C@](C)(CN)C1 300352669 490092591 /nfs/dbraw/zinc/09/25/91/490092591.db2.gz OEGOEQHWQKIYKH-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@@H](C)N1CC[C@](C)(C[NH3+])C1 300352669 490092594 /nfs/dbraw/zinc/09/25/94/490092594.db2.gz OEGOEQHWQKIYKH-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@H](C)[N@@H+]1CC[C@@](C)(CN)C1 300352670 490092663 /nfs/dbraw/zinc/09/26/63/490092663.db2.gz OEGOEQHWQKIYKH-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@H](C)[N@H+]1CC[C@@](C)(CN)C1 300352670 490092665 /nfs/dbraw/zinc/09/26/65/490092665.db2.gz OEGOEQHWQKIYKH-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@H](C)N1CC[C@@](C)(C[NH3+])C1 300352670 490092668 /nfs/dbraw/zinc/09/26/68/490092668.db2.gz OEGOEQHWQKIYKH-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO CC[C@H](N)C(=O)N[C@@H]1CCCC[C@H]1[NH3+] 306488563 490121513 /nfs/dbraw/zinc/12/15/13/490121513.db2.gz KTLMWAUITFYQJC-DJLDLDEBSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@H](N)C(=O)N[C@H]1CCC[C@@H]([NH3+])C1 306508235 490122591 /nfs/dbraw/zinc/12/25/91/490122591.db2.gz AGYCIRZVHPGEKS-VGMNWLOBSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@H](N)C(=O)N[C@@H]1CCC[C@@H]([NH3+])C1 306508234 490122712 /nfs/dbraw/zinc/12/27/12/490122712.db2.gz AGYCIRZVHPGEKS-HLTSFMKQSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@H](N)C(=O)N[C@H]1CCC[C@H]([NH3+])C1 306508231 490122950 /nfs/dbraw/zinc/12/29/50/490122950.db2.gz AGYCIRZVHPGEKS-CIUDSAMLSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@H](N)C(=O)N[C@@H]1CCC[C@H]([NH3+])C1 306508237 490122995 /nfs/dbraw/zinc/12/29/95/490122995.db2.gz AGYCIRZVHPGEKS-YIZRAAEISA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H]([NH2+][C@H]1CCNC1)[C@H]1CCCOC1 307055710 490129797 /nfs/dbraw/zinc/12/97/97/490129797.db2.gz ZLNXVKSFVRDUMX-DCAQKATOSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H]([NH2+][C@H]1CCNC1)[C@@H]1CCCOC1 307055708 490129840 /nfs/dbraw/zinc/12/98/40/490129840.db2.gz ZLNXVKSFVRDUMX-AXFHLTTASA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCOC1)[C@@H]1CCCCN1 307369270 490131766 /nfs/dbraw/zinc/13/17/66/490131766.db2.gz NWZSIRYIERCNEW-AXFHLTTASA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCOC1)[C@H]1CCCCN1 307369273 490131928 /nfs/dbraw/zinc/13/19/28/490131928.db2.gz NWZSIRYIERCNEW-HBNTYKKESA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H]([NH2+][C@H]1CCOC1)[C@@H]1CCCCN1 307369271 490131968 /nfs/dbraw/zinc/13/19/68/490131968.db2.gz NWZSIRYIERCNEW-DCAQKATOSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H]([NH2+][C@H]1CCOC1)[C@H]1CCCCN1 307369272 490132072 /nfs/dbraw/zinc/13/20/72/490132072.db2.gz NWZSIRYIERCNEW-GARJFASQSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H](CCCC[NH3+])NC(=O)C1(N)CC1 380146383 490141203 /nfs/dbraw/zinc/14/12/03/490141203.db2.gz WVWBTCMBAAPVND-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO C[C@H]([NH3+])CCNC(=O)C1(N)CCCC1 380152355 490141269 /nfs/dbraw/zinc/14/12/69/490141269.db2.gz AWSMECHTPQYWHY-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO C[C@H](CCCC[NH3+])NC(=O)C1(N)CC1 380146381 490141276 /nfs/dbraw/zinc/14/12/76/490141276.db2.gz WVWBTCMBAAPVND-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO CCO[C@@H]1CN(CC2CC2)C[C@H]1C[NH3+] 405764975 490150081 /nfs/dbraw/zinc/15/00/81/490150081.db2.gz IEAPDSIRTMCCBD-GHMZBOCLSA-N 1 3 198.310 0.692 20 0 ACADHO CCO[C@@H]1C[N@H+](CC2CC2)C[C@H]1CN 405764975 490150087 /nfs/dbraw/zinc/15/00/87/490150087.db2.gz IEAPDSIRTMCCBD-GHMZBOCLSA-N 1 3 198.310 0.692 20 0 ACADHO CCO[C@@H]1C[N@@H+](CC2CC2)C[C@H]1CN 405764975 490150095 /nfs/dbraw/zinc/15/00/95/490150095.db2.gz IEAPDSIRTMCCBD-GHMZBOCLSA-N 1 3 198.310 0.692 20 0 ACADHO CC(C)(O)CCN1C[C@@H]2C[NH2+]C[C@H]2C1 86237143 491028768 /nfs/dbraw/zinc/02/87/68/491028768.db2.gz ILSJTULGVFXSIF-UWVGGRQHSA-N 1 3 198.310 0.299 20 0 ACADHO C1COC[C@@H](N2C[C@@H]3C[NH2+]C[C@@H]3C2)C1 85282215 491027471 /nfs/dbraw/zinc/02/74/71/491027471.db2.gz MXNZHXREOZAGCF-AXFHLTTASA-N 1 3 196.294 0.317 20 0 ACADHO C1COC[C@H](N2C[C@H]3C[NH2+]C[C@@H]3C2)C1 85282218 491027488 /nfs/dbraw/zinc/02/74/88/491027488.db2.gz MXNZHXREOZAGCF-GMTAPVOTSA-N 1 3 196.294 0.317 20 0 ACADHO C1CC1CN1C[C@H]2C[NH2+]C[C@@H]2C1 85282246 491027491 /nfs/dbraw/zinc/02/74/91/491027491.db2.gz OSOJRBXXAPYBNY-NXEZZACHSA-N 1 3 166.268 0.548 20 0 ACADHO C1COC[C@H](N2C[C@@H]3C[NH2+]C[C@@H]3C2)C1 85282216 491027594 /nfs/dbraw/zinc/02/75/94/491027594.db2.gz MXNZHXREOZAGCF-OUAUKWLOSA-N 1 3 196.294 0.317 20 0 ACADHO C1CC1CN1C[C@@H]2C[NH2+]C[C@H]2C1 85282247 491027596 /nfs/dbraw/zinc/02/75/96/491027596.db2.gz OSOJRBXXAPYBNY-UWVGGRQHSA-N 1 3 166.268 0.548 20 0 ACADHO CC(C)(O)CCN1C[C@H]2C[NH2+]C[C@@H]2C1 86237141 491028772 /nfs/dbraw/zinc/02/87/72/491028772.db2.gz ILSJTULGVFXSIF-NXEZZACHSA-N 1 3 198.310 0.299 20 0 ACADHO CC(C)(O)CCN1C[C@@H]2C[NH2+]C[C@@H]2C1 86237139 491028810 /nfs/dbraw/zinc/02/88/10/491028810.db2.gz ILSJTULGVFXSIF-AOOOYVTPSA-N 1 3 198.310 0.299 20 0 ACADHO CCOCCN(C)CC(C)(C)C[NH3+] 86638146 491029135 /nfs/dbraw/zinc/02/91/35/491029135.db2.gz ABAYVEPSJQWNMG-UHFFFAOYSA-N 1 3 188.315 0.940 20 0 ACADHO CC(C)([NH3+])CNC[C@@]1(C)CCCO1 87255507 491030082 /nfs/dbraw/zinc/03/00/82/491030082.db2.gz QNTVMRDXCANMQJ-SNVBAGLBSA-N 1 3 186.299 0.882 20 0 ACADHO CC(C)([NH3+])CNC[C@]1(C)CCCO1 87255508 491030191 /nfs/dbraw/zinc/03/01/91/491030191.db2.gz QNTVMRDXCANMQJ-JTQLQIEISA-N 1 3 186.299 0.882 20 0 ACADHO CC[C@@H](C)C[N@@H+]1CCN(C)C[C@@H]1CN 87613440 491031557 /nfs/dbraw/zinc/03/15/57/491031557.db2.gz XGHZPYITCPDUIU-MNOVXSKESA-N 1 3 199.342 0.607 20 0 ACADHO CC[C@@H](C)C[N@H+]1CCN(C)C[C@@H]1CN 87613440 491031558 /nfs/dbraw/zinc/03/15/58/491031558.db2.gz XGHZPYITCPDUIU-MNOVXSKESA-N 1 3 199.342 0.607 20 0 ACADHO CC[C@H](C)C[N@@H+]1CCN(C)C[C@@H]1CN 87613441 491031572 /nfs/dbraw/zinc/03/15/72/491031572.db2.gz XGHZPYITCPDUIU-QWRGUYRKSA-N 1 3 199.342 0.607 20 0 ACADHO CC[C@H](C)C[N@H+]1CCN(C)C[C@@H]1CN 87613441 491031573 /nfs/dbraw/zinc/03/15/73/491031573.db2.gz XGHZPYITCPDUIU-QWRGUYRKSA-N 1 3 199.342 0.607 20 0 ACADHO FCCCN1C[C@@H]2C[NH2+]C[C@H]2C1 88026424 491032746 /nfs/dbraw/zinc/03/27/46/491032746.db2.gz VTAKDFTVQYKNBP-IUCAKERBSA-N 1 3 172.247 0.497 20 0 ACADHO FCCCN1C[C@H]2C[NH2+]C[C@@H]2C1 88026425 491032784 /nfs/dbraw/zinc/03/27/84/491032784.db2.gz VTAKDFTVQYKNBP-RKDXNWHRSA-N 1 3 172.247 0.497 20 0 ACADHO C[C@H](O)CN[C@H]1CC[N@@H+]2CCC[C@@H]2C1 131721106 491035079 /nfs/dbraw/zinc/03/50/79/491035079.db2.gz QPBONRRWOBDJIK-GARJFASQSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@H]1CC[N@H+]2CCC[C@@H]2C1 131721106 491035080 /nfs/dbraw/zinc/03/50/80/491035080.db2.gz QPBONRRWOBDJIK-GARJFASQSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 131720937 491035128 /nfs/dbraw/zinc/03/51/28/491035128.db2.gz QPBONRRWOBDJIK-HBNTYKKESA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@@H]1CC[N@H+]2CCC[C@@H]2C1 131720937 491035129 /nfs/dbraw/zinc/03/51/29/491035129.db2.gz QPBONRRWOBDJIK-HBNTYKKESA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@@H]1CC[N@@H+]2CCC[C@@H]2C1 131814909 491035357 /nfs/dbraw/zinc/03/53/57/491035357.db2.gz QPBONRRWOBDJIK-GMTAPVOTSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@@H]1CC[N@H+]2CCC[C@@H]2C1 131814909 491035358 /nfs/dbraw/zinc/03/53/58/491035358.db2.gz QPBONRRWOBDJIK-GMTAPVOTSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@H]1CC[N@@H+]2CCC[C@@H]2C1 131815077 491035367 /nfs/dbraw/zinc/03/53/67/491035367.db2.gz QPBONRRWOBDJIK-OUAUKWLOSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@H]1CC[N@H+]2CCC[C@@H]2C1 131815077 491035368 /nfs/dbraw/zinc/03/53/68/491035368.db2.gz QPBONRRWOBDJIK-OUAUKWLOSA-N 1 3 198.310 0.584 20 0 ACADHO CO[C@H](C)[C@H](C)NCCC[NH+](C)C 132004387 491035723 /nfs/dbraw/zinc/03/57/23/491035723.db2.gz DNTPTLFGCKEWKF-VHSXEESVSA-N 1 3 188.315 0.951 20 0 ACADHO CO[C@@H](C)[C@@H](C)NCCC[NH+](C)C 132005003 491035740 /nfs/dbraw/zinc/03/57/40/491035740.db2.gz DNTPTLFGCKEWKF-ZJUUUORDSA-N 1 3 188.315 0.951 20 0 ACADHO CO[C@H](C)[C@@H](C)NCCC[NH+](C)C 132004561 491035763 /nfs/dbraw/zinc/03/57/63/491035763.db2.gz DNTPTLFGCKEWKF-NXEZZACHSA-N 1 3 188.315 0.951 20 0 ACADHO CCOC[C@H](C)NCCC[NH+](C)C 132004134 491035774 /nfs/dbraw/zinc/03/57/74/491035774.db2.gz DOYNZLRXMREQMZ-JTQLQIEISA-N 1 3 188.315 0.953 20 0 ACADHO CO[C@@H](C)[C@H](C)NCCC[NH+](C)C 132004765 491035822 /nfs/dbraw/zinc/03/58/22/491035822.db2.gz DNTPTLFGCKEWKF-UWVGGRQHSA-N 1 3 188.315 0.951 20 0 ACADHO CCOC[C@@H](C)NCCC[NH+](C)C 132003900 491035833 /nfs/dbraw/zinc/03/58/33/491035833.db2.gz DOYNZLRXMREQMZ-SNVBAGLBSA-N 1 3 188.315 0.953 20 0 ACADHO CC[N@@H+]1CC[C@H](NCCO)[C@@H](C)C1 221801568 491040650 /nfs/dbraw/zinc/04/06/50/491040650.db2.gz XZEAYMNOYFJRKK-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@H+]1CC[C@H](NCCO)[C@@H](C)C1 221801568 491040651 /nfs/dbraw/zinc/04/06/51/491040651.db2.gz XZEAYMNOYFJRKK-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@@H+]1CC[C@@H](NCCO)[C@@H](C)C1 221801514 491040718 /nfs/dbraw/zinc/04/07/18/491040718.db2.gz XZEAYMNOYFJRKK-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO CC[N@H+]1CC[C@@H](NCCO)[C@@H](C)C1 221801514 491040719 /nfs/dbraw/zinc/04/07/19/491040719.db2.gz XZEAYMNOYFJRKK-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO C[C@H](CCO)[NH2+][C@H]1CCC[C@@H](N)C1 223307430 491041268 /nfs/dbraw/zinc/04/12/68/491041268.db2.gz SLXOGKSCUFXXLY-BBBLOLIVSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@H](CCO)N[C@H]1CCC[C@@H]([NH3+])C1 223307430 491041269 /nfs/dbraw/zinc/04/12/69/491041269.db2.gz SLXOGKSCUFXXLY-BBBLOLIVSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@H](CCO)[NH2+][C@@H]1CCC[C@@H](N)C1 223307308 491041341 /nfs/dbraw/zinc/04/13/41/491041341.db2.gz SLXOGKSCUFXXLY-OPRDCNLKSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@H](CCO)N[C@@H]1CCC[C@@H]([NH3+])C1 223307308 491041342 /nfs/dbraw/zinc/04/13/42/491041342.db2.gz SLXOGKSCUFXXLY-OPRDCNLKSA-N 1 3 186.299 0.617 20 0 ACADHO C1COC[C@H](N2C[C@@H]3C[NH2+]C[C@H]3C2)C1 227474430 491043694 /nfs/dbraw/zinc/04/36/94/491043694.db2.gz MXNZHXREOZAGCF-GARJFASQSA-N 1 3 196.294 0.317 20 0 ACADHO CC[C@](C)(O)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 229414474 491045290 /nfs/dbraw/zinc/04/52/90/491045290.db2.gz FRVIPQKVPUVSED-AXFHLTTASA-N 1 3 198.310 0.299 20 0 ACADHO CC[C@](C)(O)CN1C[C@H]2C[NH2+]C[C@@H]2C1 229414498 491045308 /nfs/dbraw/zinc/04/53/08/491045308.db2.gz FRVIPQKVPUVSED-MXWKQRLJSA-N 1 3 198.310 0.299 20 0 ACADHO CC[C@@](C)(O)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 229414463 491045367 /nfs/dbraw/zinc/04/53/67/491045367.db2.gz FRVIPQKVPUVSED-OUAUKWLOSA-N 1 3 198.310 0.299 20 0 ACADHO CCCCCN(CCO)CCC[NH3+] 238242713 491045765 /nfs/dbraw/zinc/04/57/65/491045765.db2.gz JLSQXJSIHHDZLH-UHFFFAOYSA-N 1 3 188.315 0.820 20 0 ACADHO CNC[C@@H]1CC[N@H+](C[C@H]2CCOC2)C1 250738815 491045817 /nfs/dbraw/zinc/04/58/17/491045817.db2.gz MFYVFUXWWWGCEN-WDEREUQCSA-N 1 3 198.310 0.564 20 0 ACADHO CNC[C@@H]1CC[N@@H+](C[C@H]2CCOC2)C1 250738815 491045818 /nfs/dbraw/zinc/04/58/18/491045818.db2.gz MFYVFUXWWWGCEN-WDEREUQCSA-N 1 3 198.310 0.564 20 0 ACADHO C[NH2+]C[C@@H]1CCN(C[C@H]2CCOC2)C1 250738815 491045819 /nfs/dbraw/zinc/04/58/19/491045819.db2.gz MFYVFUXWWWGCEN-WDEREUQCSA-N 1 3 198.310 0.564 20 0 ACADHO CNC[C@H]1CCC[N@@H+]1C[C@H]1CCOC1 250760060 491045826 /nfs/dbraw/zinc/04/58/26/491045826.db2.gz REGLROYNZZMBOS-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO CNC[C@H]1CCC[N@H+]1C[C@H]1CCOC1 250760060 491045827 /nfs/dbraw/zinc/04/58/27/491045827.db2.gz REGLROYNZZMBOS-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO CNC[C@H]1CC[N@H+](C[C@H]2CCOC2)C1 250738813 491045836 /nfs/dbraw/zinc/04/58/36/491045836.db2.gz MFYVFUXWWWGCEN-GHMZBOCLSA-N 1 3 198.310 0.564 20 0 ACADHO CNC[C@H]1CC[N@@H+](C[C@H]2CCOC2)C1 250738813 491045837 /nfs/dbraw/zinc/04/58/37/491045837.db2.gz MFYVFUXWWWGCEN-GHMZBOCLSA-N 1 3 198.310 0.564 20 0 ACADHO C[NH2+]C[C@H]1CCN(C[C@H]2CCOC2)C1 250738813 491045838 /nfs/dbraw/zinc/04/58/38/491045838.db2.gz MFYVFUXWWWGCEN-GHMZBOCLSA-N 1 3 198.310 0.564 20 0 ACADHO CNC[C@@H]1CCC[N@@H+]1C[C@H]1CCOC1 250760063 491045846 /nfs/dbraw/zinc/04/58/46/491045846.db2.gz REGLROYNZZMBOS-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO CNC[C@@H]1CCC[N@H+]1C[C@H]1CCOC1 250760063 491045847 /nfs/dbraw/zinc/04/58/47/491045847.db2.gz REGLROYNZZMBOS-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@@H](C)[NH2+]CC1=CCN(C)CC1 308515990 491109578 /nfs/dbraw/zinc/10/95/78/491109578.db2.gz MSDFFZRUGQFBIU-SNVBAGLBSA-N 1 3 198.310 0.873 20 0 ACADHO COC[C@H](C)[NH2+]CC1=CCN(C)CC1 308515989 491109747 /nfs/dbraw/zinc/10/97/47/491109747.db2.gz MSDFFZRUGQFBIU-JTQLQIEISA-N 1 3 198.310 0.873 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@@H]2[NH2+]CC[C@@H]2C1 307281494 1188806492 /nfs/dbraw/zinc/80/64/92/1188806492.db2.gz KAOJGVRXSXDUOF-MMWGEVLESA-N 1 3 198.310 0.440 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@@H]2[NH2+]CC[C@H]2C1 307281495 1188806501 /nfs/dbraw/zinc/80/65/01/1188806501.db2.gz KAOJGVRXSXDUOF-NAKRPEOUSA-N 1 3 198.310 0.440 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@H]2[NH2+]CC[C@H]2C1 307281497 1188806678 /nfs/dbraw/zinc/80/66/78/1188806678.db2.gz KAOJGVRXSXDUOF-XWLWVQCSSA-N 1 3 198.310 0.440 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@H]2[NH2+]CC[C@@H]2C1 307281496 1188806828 /nfs/dbraw/zinc/80/68/28/1188806828.db2.gz KAOJGVRXSXDUOF-UKKRHICBSA-N 1 3 198.310 0.440 20 0 ACADHO [NH3+]C1(c2noc([C@H]3CCN3)n2)CCC1 307282626 1188807121 /nfs/dbraw/zinc/80/71/21/1188807121.db2.gz ISECFGMNQXISGY-ZCFIWIBFSA-N 1 3 194.238 0.442 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@H]1CCCOC1 1579459507 1188846124 /nfs/dbraw/zinc/84/61/24/1188846124.db2.gz FBZITDJULKDPRW-VWYCJHECSA-N 1 3 198.310 0.611 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@@H]1CCOC1 1579459437 1188846188 /nfs/dbraw/zinc/84/61/88/1188846188.db2.gz AOEPYNTXQVFMKP-KXUCPTDWSA-N 1 3 184.283 0.220 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@@H]1CCCOC1 1579459506 1188846207 /nfs/dbraw/zinc/84/62/07/1188846207.db2.gz FBZITDJULKDPRW-OUAUKWLOSA-N 1 3 198.310 0.611 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN(C)[C@H](C)CO 1579454504 1188846300 /nfs/dbraw/zinc/84/63/00/1188846300.db2.gz HSKCOBCTZVHOMP-BBBLOLIVSA-N 1 3 186.299 0.155 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN(C)[C@@H](C)CO 1579454505 1188846534 /nfs/dbraw/zinc/84/65/34/1188846534.db2.gz HSKCOBCTZVHOMP-UTLUCORTSA-N 1 3 186.299 0.155 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN[C@H]1CCOC1 1579459438 1188846545 /nfs/dbraw/zinc/84/65/45/1188846545.db2.gz AOEPYNTXQVFMKP-UTLUCORTSA-N 1 3 184.283 0.220 20 0 ACADHO CC(C)C[C@@H]1CN(C)CCN1CC[NH3+] 108347546 697634728 /nfs/dbraw/zinc/63/47/28/697634728.db2.gz HCRVVQBGICKQQB-LLVKDONJSA-N 1 3 199.342 0.607 20 0 ACADHO CC(C)C[C@H]1CN(C)CCN1CC[NH3+] 108347548 697634803 /nfs/dbraw/zinc/63/48/03/697634803.db2.gz HCRVVQBGICKQQB-NSHDSACASA-N 1 3 199.342 0.607 20 0 ACADHO CC[C@@H]1CN(C[C@@H](C)O)CC[C@@H]1[NH3+] 147471691 697653833 /nfs/dbraw/zinc/65/38/33/697653833.db2.gz JBVZMUWQLMOLHD-BBBLOLIVSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@H](O)CN(C)CCC[NH3+] 148995661 697655417 /nfs/dbraw/zinc/65/54/17/697655417.db2.gz KYGWROKQANVTSR-QMMMGPOBSA-N 1 3 160.261 0.038 20 0 ACADHO C[NH2+]C[C@@H](C)NC[C@H]1CCCOC1 162122812 697667682 /nfs/dbraw/zinc/66/76/82/697667682.db2.gz QSMSRWCWYGXKLN-NXEZZACHSA-N 1 3 186.299 0.611 20 0 ACADHO C[NH2+]C[C@H](C)NC[C@@H]1CCCOC1 162122383 697667896 /nfs/dbraw/zinc/66/78/96/697667896.db2.gz QSMSRWCWYGXKLN-UWVGGRQHSA-N 1 3 186.299 0.611 20 0 ACADHO C[NH2+]C[C@@H](C)NC[C@@H]1CCCOC1 162122529 697667909 /nfs/dbraw/zinc/66/79/09/697667909.db2.gz QSMSRWCWYGXKLN-ZJUUUORDSA-N 1 3 186.299 0.611 20 0 ACADHO C[NH2+]C[C@H](C)NC[C@H]1CCCOC1 162122666 697667946 /nfs/dbraw/zinc/66/79/46/697667946.db2.gz QSMSRWCWYGXKLN-VHSXEESVSA-N 1 3 186.299 0.611 20 0 ACADHO CNC[C@@H](C[NH3+])C(F)(F)F 219234250 697685804 /nfs/dbraw/zinc/68/58/04/697685804.db2.gz DFFRYUCELNONHE-SCSAIBSYSA-N 1 3 156.151 0.343 20 0 ACADHO CC[C@H](O)CN1CC[C@@H](C[NH2+]C)C1 221300793 697686572 /nfs/dbraw/zinc/68/65/72/697686572.db2.gz JNZOQCDNTMYKBS-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO NC1CC([NH2+]C[C@@H]2CCSC2)C1 228554436 697699566 /nfs/dbraw/zinc/69/95/66/697699566.db2.gz HPSXYEDNUJKUEE-UEJVZZJDSA-N 1 3 186.324 0.819 20 0 ACADHO C[C@@H]1CN(C[C@H]2CCCOC2)C[C@H]1[NH3+] 300050002 697719669 /nfs/dbraw/zinc/71/96/69/697719669.db2.gz WIQCNXZKTLVSQW-GMTAPVOTSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@H](O)CN[C@@H]1CCCC[C@H]1[NH3+] 306491808 697728817 /nfs/dbraw/zinc/72/88/17/697728817.db2.gz MPAVTOVXHPGDRC-DJLDLDEBSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@H]1COCCN(CCC[NH3+])C1 306775786 697734055 /nfs/dbraw/zinc/73/40/55/697734055.db2.gz MIFLREBYCUTSCM-SECBINFHSA-N 1 3 172.272 0.304 20 0 ACADHO C[C@@H]1COCCN(CCC[NH3+])C1 306775787 697734080 /nfs/dbraw/zinc/73/40/80/697734080.db2.gz MIFLREBYCUTSCM-VIFPVBQESA-N 1 3 172.272 0.304 20 0 ACADHO Cc1ccc(CNC(CN)C[NH3+])cc1 309024510 697775752 /nfs/dbraw/zinc/77/57/52/697775752.db2.gz ZCZNFDVDKZGCPH-UHFFFAOYSA-N 1 3 193.294 0.371 20 0 ACADHO COC1(CN[C@@H](C)C[NH3+])CCCC1 379397895 697872706 /nfs/dbraw/zinc/87/27/06/697872706.db2.gz YROSJYFDTTYPAK-VIFPVBQESA-N 1 3 186.299 0.882 20 0 ACADHO NCC(C[NH3+])NCc1ccc(F)cc1 380220333 697911246 /nfs/dbraw/zinc/91/12/46/697911246.db2.gz JCABKJJKZVAPCO-UHFFFAOYSA-N 1 3 197.257 0.201 20 0 ACADHO CCNC(=[NH2+])NCCNC(C)(C)C 379611313 697904865 /nfs/dbraw/zinc/90/48/65/697904865.db2.gz UHOYIEYFVKSYSN-UHFFFAOYSA-N 1 3 186.303 0.508 20 0 ACADHO Cc1ccccc1CNC(CN)C[NH3+] 380095357 697910513 /nfs/dbraw/zinc/91/05/13/697910513.db2.gz OCQSEMZLXTXRLT-UHFFFAOYSA-N 1 3 193.294 0.371 20 0 ACADHO NCC(C[NH3+])NCc1ccccc1F 380256644 697911145 /nfs/dbraw/zinc/91/11/45/697911145.db2.gz QNWPLSAJXFWNRD-UHFFFAOYSA-N 1 3 197.257 0.201 20 0 ACADHO C[C@H](NC(CN)C[NH3+])c1ccccc1 380228786 697911514 /nfs/dbraw/zinc/91/15/14/697911514.db2.gz KWIWJKBSBXAOOD-VIFPVBQESA-N 1 3 193.294 0.623 20 0 ACADHO C[C@@H](NC(CN)C[NH3+])c1ccccc1 380228784 697911516 /nfs/dbraw/zinc/91/15/16/697911516.db2.gz KWIWJKBSBXAOOD-SECBINFHSA-N 1 3 193.294 0.623 20 0 ACADHO CC[C@H](O)CN(C)C1CC([NH3+])C1 384738569 697931099 /nfs/dbraw/zinc/93/10/99/697931099.db2.gz LJKDJBKFGYVWOI-HACHORDNSA-N 1 3 172.272 0.179 20 0 ACADHO CCCCCC[N@H+](C)C[C@@H](O)CN 388272898 697949239 /nfs/dbraw/zinc/94/92/39/697949239.db2.gz HFRUUWHOAKMFLQ-JTQLQIEISA-N 1 3 188.315 0.818 20 0 ACADHO CCCCCC[N@@H+](C)C[C@@H](O)CN 388272898 697949240 /nfs/dbraw/zinc/94/92/40/697949240.db2.gz HFRUUWHOAKMFLQ-JTQLQIEISA-N 1 3 188.315 0.818 20 0 ACADHO CCCCCCN(C)C[C@@H](O)C[NH3+] 388272898 697949242 /nfs/dbraw/zinc/94/92/42/697949242.db2.gz HFRUUWHOAKMFLQ-JTQLQIEISA-N 1 3 188.315 0.818 20 0 ACADHO CCCCCC[N@H+](C)C[C@H](O)CN 388272900 697949293 /nfs/dbraw/zinc/94/92/93/697949293.db2.gz HFRUUWHOAKMFLQ-SNVBAGLBSA-N 1 3 188.315 0.818 20 0 ACADHO CCCCCC[N@@H+](C)C[C@H](O)CN 388272900 697949296 /nfs/dbraw/zinc/94/92/96/697949296.db2.gz HFRUUWHOAKMFLQ-SNVBAGLBSA-N 1 3 188.315 0.818 20 0 ACADHO CCCCCCN(C)C[C@H](O)C[NH3+] 388272900 697949300 /nfs/dbraw/zinc/94/93/00/697949300.db2.gz HFRUUWHOAKMFLQ-SNVBAGLBSA-N 1 3 188.315 0.818 20 0 ACADHO COCCCN[C@@H]1CCC[NH2+][C@H]1C 396572302 698036792 /nfs/dbraw/zinc/03/67/92/698036792.db2.gz YNMUCRXKDOUCTJ-VHSXEESVSA-N 1 3 186.299 0.753 20 0 ACADHO COCCCN[C@H]1CCC[NH2+][C@H]1C 396572301 698036812 /nfs/dbraw/zinc/03/68/12/698036812.db2.gz YNMUCRXKDOUCTJ-UWVGGRQHSA-N 1 3 186.299 0.753 20 0 ACADHO COCCCN[C@H]1CCC[NH2+][C@@H]1C 396572303 698036896 /nfs/dbraw/zinc/03/68/96/698036896.db2.gz YNMUCRXKDOUCTJ-ZJUUUORDSA-N 1 3 186.299 0.753 20 0 ACADHO COCCCN[C@@H]1CCC[NH2+][C@@H]1C 396572300 698036977 /nfs/dbraw/zinc/03/69/77/698036977.db2.gz YNMUCRXKDOUCTJ-NXEZZACHSA-N 1 3 186.299 0.753 20 0 ACADHO COC[C@@H](NCC1([NH3+])CC1)C1CC1 397982681 698040085 /nfs/dbraw/zinc/04/00/85/698040085.db2.gz XTCAXGYEDFZEML-SECBINFHSA-N 1 3 184.283 0.492 20 0 ACADHO COC[C@H](NCC1([NH3+])CC1)C1CC1 397982683 698040289 /nfs/dbraw/zinc/04/02/89/698040289.db2.gz XTCAXGYEDFZEML-VIFPVBQESA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+]CC[C@@H]1CCN(Cc2ccno2)C1 723681849 698074016 /nfs/dbraw/zinc/07/40/16/698074016.db2.gz ATMGCXBSXURKDP-SECBINFHSA-N 1 3 195.266 0.845 20 0 ACADHO [NH3+]CC[C@H]1CCN(Cc2ccno2)C1 723681850 698074031 /nfs/dbraw/zinc/07/40/31/698074031.db2.gz ATMGCXBSXURKDP-VIFPVBQESA-N 1 3 195.266 0.845 20 0 ACADHO [NH3+]CC[C@H]1CCN(Cc2cc[nH]n2)C1 723709055 698074555 /nfs/dbraw/zinc/07/45/55/698074555.db2.gz LIWQAOGPJQKBDD-VIFPVBQESA-N 1 3 194.282 0.580 20 0 ACADHO [NH3+]CC[C@@H]1CCN(Cc2cc[nH]n2)C1 723709054 698074722 /nfs/dbraw/zinc/07/47/22/698074722.db2.gz LIWQAOGPJQKBDD-SECBINFHSA-N 1 3 194.282 0.580 20 0 ACADHO COc1cnccc1N1CC[NH2+]CC1 34517070 132188007 /nfs/dbraw/zinc/18/80/07/132188007.db2.gz KQPQNNCTSFGSCX-UHFFFAOYSA-N 1 3 193.250 0.500 20 0 in-vitro ACADHO COCCN1CC[C@@H]([NH3+])[C@@H](C)C1 219787905 136416850 /nfs/dbraw/zinc/41/68/50/136416850.db2.gz UKFAZMDFAPUDIN-DTWKUNHWSA-N 1 3 172.272 0.302 20 0 ACADHO CC1(C)C2CNCC1C[NH2+]C2 32183907 343100228 /nfs/dbraw/zinc/10/02/28/343100228.db2.gz GTZWYMXNVKMGHI-UHFFFAOYSA-N 1 3 154.257 0.451 20 0 ACADHO C[C@H]1CCCN1C[C@@H](C)[NH3+] 37910552 343180563 /nfs/dbraw/zinc/18/05/63/343180563.db2.gz KFLUMKISTBYCBH-SFYZADRCSA-N 1 3 142.246 0.818 20 0 ACADHO CNCC12CCC[NH+]1CCC2 39074222 343196352 /nfs/dbraw/zinc/19/63/52/343196352.db2.gz LQDBPNPSCUCTRH-UHFFFAOYSA-N 1 3 154.257 0.834 20 0 ACADHO C[C@H](N)C(=O)Nc1ccc(C[NH3+])cc1 50285697 343281101 /nfs/dbraw/zinc/28/11/01/343281101.db2.gz QHEJLDSGHDLUMV-ZETCQYMHSA-N 1 3 193.250 0.431 20 0 ACADHO C[C@H](N)C(=O)Nc1ccccc1C[NH3+] 50285688 343281148 /nfs/dbraw/zinc/28/11/48/343281148.db2.gz CPXCIJHVBPXQNA-ZETCQYMHSA-N 1 3 193.250 0.431 20 0 ACADHO CNC(=[NH2+])NC[C@@H]1CCCN(C)C1 52035708 343298127 /nfs/dbraw/zinc/29/81/27/343298127.db2.gz HHWFNFMITVHSTH-QMMMGPOBSA-N 1 3 184.287 0.072 20 0 ACADHO CNC(=[NH2+])NCCN1CCCCCC1 52020189 343298160 /nfs/dbraw/zinc/29/81/60/343298160.db2.gz LTWONPHRQCNLIP-UHFFFAOYSA-N 1 3 198.314 0.606 20 0 ACADHO CC[C@H]1CCN(CC[NH3+])C1 82839229 343613232 /nfs/dbraw/zinc/61/32/32/343613232.db2.gz ZTGAOTAVNMGEPA-QMMMGPOBSA-N 1 3 142.246 0.677 20 0 ACADHO CCOCCCN1C[C@@H]2C[NH2+]C[C@H]2C1 83825803 343625070 /nfs/dbraw/zinc/62/50/70/343625070.db2.gz SKVMGEYZSYGKFB-QWRGUYRKSA-N 1 3 198.310 0.564 20 0 ACADHO C[NH2+][C@H]1CCCC[C@H]1CN 84214715 343631823 /nfs/dbraw/zinc/63/18/23/343631823.db2.gz QTTMOEDONWOFKK-YUMQZZPRSA-N 1 3 142.246 0.723 20 0 ACADHO CN(C)C1(CC[NH3+])CC1 84327273 343634132 /nfs/dbraw/zinc/63/41/32/343634132.db2.gz OJRABLRVFJPVOH-UHFFFAOYSA-N 1 3 128.219 0.429 20 0 ACADHO COC[C@@H](C)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85282206 343642358 /nfs/dbraw/zinc/64/23/58/343642358.db2.gz MOEGMNCSMRRVNO-BBBLOLIVSA-N 1 3 184.283 0.173 20 0 ACADHO CC(C)C[NH2+][C@H]1CCNC1 86724303 343654270 /nfs/dbraw/zinc/65/42/70/343654270.db2.gz CCFWUJOLGVQMRO-QMMMGPOBSA-N 1 3 142.246 0.594 20 0 ACADHO OC[C@H]1CCCN1C[C@@H]1CCC[NH2+]C1 87647789 343662668 /nfs/dbraw/zinc/66/26/68/343662668.db2.gz MFYCMPSQAKMWBG-GHMZBOCLSA-N 1 3 198.310 0.443 20 0 ACADHO OC[C@H]1CCC[N@@H+]1C[C@@H]1CCCNC1 87647789 343662669 /nfs/dbraw/zinc/66/26/69/343662669.db2.gz MFYCMPSQAKMWBG-GHMZBOCLSA-N 1 3 198.310 0.443 20 0 ACADHO OC[C@H]1CCC[N@H+]1C[C@@H]1CCCNC1 87647789 343662670 /nfs/dbraw/zinc/66/26/70/343662670.db2.gz MFYCMPSQAKMWBG-GHMZBOCLSA-N 1 3 198.310 0.443 20 0 ACADHO CC(C)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 88287972 343670143 /nfs/dbraw/zinc/67/01/43/343670143.db2.gz GHHNEIKPPDKZBD-AOOOYVTPSA-N 1 3 168.284 0.794 20 0 ACADHO CC(C)N1CC[C@H]2C[NH2+]C[C@@H]2C1 107223795 343747866 /nfs/dbraw/zinc/74/78/66/343747866.db2.gz VFACUJVXVQQVOT-VHSXEESVSA-N 1 3 168.284 0.936 20 0 ACADHO C[C@H]1C[C@@H](CN)C[N@H+]1CC(C)(C)O 126950031 343800937 /nfs/dbraw/zinc/80/09/37/343800937.db2.gz SLJDPTKKBAOKEG-IUCAKERBSA-N 1 3 186.299 0.426 20 0 ACADHO C/C=C/C[C@H](N)C[NH3+] 39147341 166062646 /nfs/dbraw/zinc/06/26/46/166062646.db2.gz HMGQJWFSUZCAIU-SZKDQXIBSA-N 1 3 114.192 0.239 20 0 ACADHO C/C=C/C[C@@H](N)C[NH3+] 39147342 166063308 /nfs/dbraw/zinc/06/33/08/166063308.db2.gz HMGQJWFSUZCAIU-YRFDSLTASA-N 1 3 114.192 0.239 20 0 ACADHO C1CC1CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 334832313 166085128 /nfs/dbraw/zinc/08/51/28/166085128.db2.gz BZRYDQUSLSVEDY-BRPSZJMVSA-N 1 3 152.241 0.204 20 0 ACADHO C1CCN2[C@H](C1)C[C@H]1C[NH2+]C[C@@H]12 35310495 166091054 /nfs/dbraw/zinc/09/10/54/166091054.db2.gz YYTQFUQKFQENQE-AEJSXWLSSA-N 1 3 166.268 0.833 20 0 ACADHO C1CCN2[C@H](C1)C[C@@H]1C[NH2+]C[C@@H]12 101190219 166091098 /nfs/dbraw/zinc/09/10/98/166091098.db2.gz YYTQFUQKFQENQE-BBBLOLIVSA-N 1 3 166.268 0.833 20 0 ACADHO C1CCN(CC2C[NH2+]C2)C1 91356143 166091264 /nfs/dbraw/zinc/09/12/64/166091264.db2.gz AZJUUTMVNWVDER-UHFFFAOYSA-N 1 3 140.230 0.302 20 0 ACADHO C1CC[NH+](CC2CNC2)C1 91356143 166091266 /nfs/dbraw/zinc/09/12/66/166091266.db2.gz AZJUUTMVNWVDER-UHFFFAOYSA-N 1 3 140.230 0.302 20 0 ACADHO C1CCN2[C@@H](C1)C[C@H]1C[NH2+]C[C@H]12 36378399 166091664 /nfs/dbraw/zinc/09/16/64/166091664.db2.gz YYTQFUQKFQENQE-LPEHRKFASA-N 1 3 166.268 0.833 20 0 ACADHO C1CCN2[C@@H]3C[NH2+]C[C@@H]3C[C@H]2C1 36378400 166091754 /nfs/dbraw/zinc/09/17/54/166091754.db2.gz YYTQFUQKFQENQE-IVZWLZJFSA-N 1 3 166.268 0.833 20 0 ACADHO C1CCN2[C@@H]3C[NH2+]C[C@H]3C[C@H]2C1 250939253 166091913 /nfs/dbraw/zinc/09/19/13/166091913.db2.gz YYTQFUQKFQENQE-OPRDCNLKSA-N 1 3 166.268 0.833 20 0 ACADHO C1C[NH2+]C[C@H](CNC2CCCC2)OC1 306858855 166097030 /nfs/dbraw/zinc/09/70/30/166097030.db2.gz CLPWDTHFMUZNEE-LLVKDONJSA-N 1 3 198.310 0.897 20 0 ACADHO C1C[NH2+][C@H]2CCNC[C@@H]2C1 24181067 166097695 /nfs/dbraw/zinc/09/76/95/166097695.db2.gz AKYVCAZZLJAUMA-YUMQZZPRSA-N 1 3 140.230 0.348 20 0 ACADHO C1CN[C@H]2CC[NH2+]C[C@@H]2C1 24181067 166097699 /nfs/dbraw/zinc/09/76/99/166097699.db2.gz AKYVCAZZLJAUMA-YUMQZZPRSA-N 1 3 140.230 0.348 20 0 ACADHO C1C[NH2+]C[C@]2(C1)CCN2 91690559 166098015 /nfs/dbraw/zinc/09/80/15/166098015.db2.gz NGWVMUHZQFHIFX-ZETCQYMHSA-N 1 3 126.203 0.102 20 0 ACADHO C1C[NH2+]C[C@H](NCC2CC2)C1 43323734 166098069 /nfs/dbraw/zinc/09/80/69/166098069.db2.gz RIHFFXUUNQISBA-SECBINFHSA-N 1 3 154.257 0.738 20 0 ACADHO C1C[NH2+]C[C@H](CNC[C@H]2CCCO2)C1 40410180 166098264 /nfs/dbraw/zinc/09/82/64/166098264.db2.gz QAZDZLXIMLHKOD-GHMZBOCLSA-N 1 3 198.310 0.755 20 0 ACADHO C1CNC[C@H](C[NH2+]C[C@H]2CCCO2)C1 40410180 166098267 /nfs/dbraw/zinc/09/82/67/166098267.db2.gz QAZDZLXIMLHKOD-GHMZBOCLSA-N 1 3 198.310 0.755 20 0 ACADHO C1C[NH2+][C@@H]2CCNC[C@@H]2C1 24181064 166098286 /nfs/dbraw/zinc/09/82/86/166098286.db2.gz AKYVCAZZLJAUMA-JGVFFNPUSA-N 1 3 140.230 0.348 20 0 ACADHO C1CN[C@@H]2CC[NH2+]C[C@@H]2C1 24181064 166098289 /nfs/dbraw/zinc/09/82/89/166098289.db2.gz AKYVCAZZLJAUMA-JGVFFNPUSA-N 1 3 140.230 0.348 20 0 ACADHO C1CNC[C@H](C[NH2+]CC2CC2)C1 40409419 166098374 /nfs/dbraw/zinc/09/83/74/166098374.db2.gz ZOSNGRWVMGTRHM-SNVBAGLBSA-N 1 3 168.284 0.986 20 0 ACADHO C1C[NH2+][C@@H]2CCNC[C@H]2C1 24181070 166098657 /nfs/dbraw/zinc/09/86/57/166098657.db2.gz AKYVCAZZLJAUMA-HTQZYQBOSA-N 1 3 140.230 0.348 20 0 ACADHO C1CN[C@@H]2CC[NH2+]C[C@H]2C1 24181070 166098658 /nfs/dbraw/zinc/09/86/58/166098658.db2.gz AKYVCAZZLJAUMA-HTQZYQBOSA-N 1 3 140.230 0.348 20 0 ACADHO C1C[NH2+][C@H]2CCNC[C@H]2C1 24181072 166098823 /nfs/dbraw/zinc/09/88/23/166098823.db2.gz AKYVCAZZLJAUMA-SFYZADRCSA-N 1 3 140.230 0.348 20 0 ACADHO C1CN[C@H]2CC[NH2+]C[C@H]2C1 24181072 166098825 /nfs/dbraw/zinc/09/88/25/166098825.db2.gz AKYVCAZZLJAUMA-SFYZADRCSA-N 1 3 140.230 0.348 20 0 ACADHO C1COCC[C@@H](N[C@H]2CCC[NH2+]C2)C1 307582073 166099776 /nfs/dbraw/zinc/09/97/76/166099776.db2.gz UDRNAWFPCPURNS-QWRGUYRKSA-N 1 3 198.310 0.897 20 0 ACADHO C1CO[C@@H](CC[N@@H+]2CCCNCC2)C1 44510688 166099817 /nfs/dbraw/zinc/09/98/17/166099817.db2.gz LJMHVYZAIUHSQD-LLVKDONJSA-N 1 3 198.310 0.851 20 0 ACADHO C1CO[C@@H](CC[N@H+]2CCCNCC2)C1 44510688 166099818 /nfs/dbraw/zinc/09/98/18/166099818.db2.gz LJMHVYZAIUHSQD-LLVKDONJSA-N 1 3 198.310 0.851 20 0 ACADHO C1COC[C@H](CN[C@H]2CCC[NH2+]C2)C1 43327378 166100135 /nfs/dbraw/zinc/10/01/35/166100135.db2.gz LNUCNASUDRNWLJ-QWRGUYRKSA-N 1 3 198.310 0.755 20 0 ACADHO C1CO[C@H](CC[N@@H+]2CCCNCC2)C1 44510689 166101208 /nfs/dbraw/zinc/10/12/08/166101208.db2.gz LJMHVYZAIUHSQD-NSHDSACASA-N 1 3 198.310 0.851 20 0 ACADHO C1CO[C@H](CC[N@H+]2CCCNCC2)C1 44510689 166101210 /nfs/dbraw/zinc/10/12/10/166101210.db2.gz LJMHVYZAIUHSQD-NSHDSACASA-N 1 3 198.310 0.851 20 0 ACADHO C1COCC[C@@H](N[C@@H]2CCC[NH2+]C2)C1 307582074 166101347 /nfs/dbraw/zinc/10/13/47/166101347.db2.gz UDRNAWFPCPURNS-WDEREUQCSA-N 1 3 198.310 0.897 20 0 ACADHO C1C[NH2+]C[C@H](CNC[C@@H]2CCCO2)C1 40410173 166101617 /nfs/dbraw/zinc/10/16/17/166101617.db2.gz QAZDZLXIMLHKOD-MNOVXSKESA-N 1 3 198.310 0.755 20 0 ACADHO C1CO[C@H](C[NH2+]C[C@@H]2CCCNC2)C1 40410173 166101618 /nfs/dbraw/zinc/10/16/18/166101618.db2.gz QAZDZLXIMLHKOD-MNOVXSKESA-N 1 3 198.310 0.755 20 0 ACADHO C1COCC[C@H](N[C@@H]2CCC[NH2+]C2)C1 307582071 166101809 /nfs/dbraw/zinc/10/18/09/166101809.db2.gz UDRNAWFPCPURNS-GHMZBOCLSA-N 1 3 198.310 0.897 20 0 ACADHO C1C[C@@H]([NH2+]CC2CC2)CN1 67176075 166103722 /nfs/dbraw/zinc/10/37/22/166103722.db2.gz NERRUCNTYDJCEV-MRVPVSSYSA-N 1 3 140.230 0.348 20 0 ACADHO C1C[C@H]([NH2+]CC2CC2)CN1 67176077 166105293 /nfs/dbraw/zinc/10/52/93/166105293.db2.gz NERRUCNTYDJCEV-QMMMGPOBSA-N 1 3 140.230 0.348 20 0 ACADHO CC(C)(C)N1CCN(CC[NH3+])CC1 42461312 166359530 /nfs/dbraw/zinc/35/95/30/166359530.db2.gz KOGPYMUGULJCIC-UHFFFAOYSA-N 1 3 185.315 0.361 20 0 ACADHO CC(C)(N)C(=O)NC1CCC([NH3+])CC1 51694922 166399163 /nfs/dbraw/zinc/39/91/63/166399163.db2.gz XVHHRSUOPSNXJV-UHFFFAOYSA-N 1 3 199.298 0.110 20 0 ACADHO CC(C)(N)C(=O)N[C@H]1CCC[C@@H]([NH3+])C1 307137392 166399310 /nfs/dbraw/zinc/39/93/10/166399310.db2.gz XCMWMJMZZHCCAL-SFYZADRCSA-N 1 3 199.298 0.110 20 0 ACADHO CC(C)(N)C(=O)N[C@H]1CCC[C@H]([NH3+])C1 307137393 166399796 /nfs/dbraw/zinc/39/97/96/166399796.db2.gz XCMWMJMZZHCCAL-YUMQZZPRSA-N 1 3 199.298 0.110 20 0 ACADHO CC(C)([NH3+])CNC(=O)C1(N)CCCC1 307734197 166401525 /nfs/dbraw/zinc/40/15/25/166401525.db2.gz UWDXBNQYMBUDDM-UHFFFAOYSA-N 1 3 199.298 0.111 20 0 ACADHO CC1CC(N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 334845378 166744825 /nfs/dbraw/zinc/74/48/25/166744825.db2.gz GOKIQOJJVFWULM-CCMGBERRSA-N 1 3 166.268 0.592 20 0 ACADHO CCCN1CCN(CC(C)(C)[NH3+])CC1 42372748 166967752 /nfs/dbraw/zinc/96/77/52/166967752.db2.gz PLKKURFYPBNRFK-UHFFFAOYSA-N 1 3 199.342 0.751 20 0 ACADHO CCC[C@@](C)(N)C(=O)N1CC[C@H]([NH3+])C1 335912685 167058611 /nfs/dbraw/zinc/05/86/11/167058611.db2.gz RSVFOUIJJFPREL-WCBMZHEXSA-N 1 3 199.298 0.064 20 0 ACADHO CCC[C@@](C)(N)C(=O)N1CC[C@@H]([NH3+])C1 309134120 167059669 /nfs/dbraw/zinc/05/96/69/167059669.db2.gz RSVFOUIJJFPREL-PSASIEDQSA-N 1 3 199.298 0.064 20 0 ACADHO CCC[C@](C)(N)C(=O)N1CC[C@@H]([NH3+])C1 309134121 167094102 /nfs/dbraw/zinc/09/41/02/167094102.db2.gz RSVFOUIJJFPREL-SCZZXKLOSA-N 1 3 199.298 0.064 20 0 ACADHO CCC[C@](C)(N)C(=O)N1CC[C@H]([NH3+])C1 335912686 167094590 /nfs/dbraw/zinc/09/45/90/167094590.db2.gz RSVFOUIJJFPREL-WPRPVWTQSA-N 1 3 199.298 0.064 20 0 ACADHO CCN(C)CC(C)(C)C[NH3+] 51214949 167139106 /nfs/dbraw/zinc/13/91/06/167139106.db2.gz LJIAOLDHWUGOCU-UHFFFAOYSA-N 1 3 144.262 0.923 20 0 ACADHO CCN(CCC[NH3+])C1CC1 36883464 167180029 /nfs/dbraw/zinc/18/00/29/167180029.db2.gz URKWJKAZVJRITR-UHFFFAOYSA-N 1 3 142.246 0.820 20 0 ACADHO CC[N@H+](CCCN)C1CC1 36883464 167180033 /nfs/dbraw/zinc/18/00/33/167180033.db2.gz URKWJKAZVJRITR-UHFFFAOYSA-N 1 3 142.246 0.820 20 0 ACADHO CC[N@@H+](CCCN)C1CC1 36883464 167180036 /nfs/dbraw/zinc/18/00/36/167180036.db2.gz URKWJKAZVJRITR-UHFFFAOYSA-N 1 3 142.246 0.820 20 0 ACADHO CC[N@H+](C[C@@H](C)O)C1CCNCC1 37688243 167190648 /nfs/dbraw/zinc/19/06/48/167190648.db2.gz NEDLBWBXWIWCFU-SECBINFHSA-N 1 3 186.299 0.441 20 0 ACADHO CC[N@@H+](C[C@@H](C)O)C1CCNCC1 37688243 167190654 /nfs/dbraw/zinc/19/06/54/167190654.db2.gz NEDLBWBXWIWCFU-SECBINFHSA-N 1 3 186.299 0.441 20 0 ACADHO CCN(C[C@@H](C)O)C1CC[NH2+]CC1 37688243 167190658 /nfs/dbraw/zinc/19/06/58/167190658.db2.gz NEDLBWBXWIWCFU-SECBINFHSA-N 1 3 186.299 0.441 20 0 ACADHO CC[N@H+](C[C@H](C)O)C1CCNCC1 37688244 167194791 /nfs/dbraw/zinc/19/47/91/167194791.db2.gz NEDLBWBXWIWCFU-VIFPVBQESA-N 1 3 186.299 0.441 20 0 ACADHO CC[N@@H+](C[C@H](C)O)C1CCNCC1 37688244 167194792 /nfs/dbraw/zinc/19/47/92/167194792.db2.gz NEDLBWBXWIWCFU-VIFPVBQESA-N 1 3 186.299 0.441 20 0 ACADHO CCN(C[C@H](C)O)C1CC[NH2+]CC1 37688244 167194796 /nfs/dbraw/zinc/19/47/96/167194796.db2.gz NEDLBWBXWIWCFU-VIFPVBQESA-N 1 3 186.299 0.441 20 0 ACADHO CCN1CCC([NH2+]CCN(C)C)CC1 21959660 167204310 /nfs/dbraw/zinc/20/43/10/167204310.db2.gz SSUODOFKBZBWCQ-UHFFFAOYSA-N 1 3 199.342 0.622 20 0 ACADHO CC[NH+]1CCC(NCCN(C)C)CC1 21959660 167204312 /nfs/dbraw/zinc/20/43/12/167204312.db2.gz SSUODOFKBZBWCQ-UHFFFAOYSA-N 1 3 199.342 0.622 20 0 ACADHO CC[NH+]1CCC(NCCO)CC1 20305903 167204738 /nfs/dbraw/zinc/20/47/38/167204738.db2.gz QASPEESGPWOTHB-UHFFFAOYSA-N 1 3 172.272 0.053 20 0 ACADHO CCN1CCC[C@@H]1CNC(=[NH2+])NC 52019550 167205590 /nfs/dbraw/zinc/20/55/90/167205590.db2.gz HLMDOYHINOBXSU-MRVPVSSYSA-N 1 3 184.287 0.214 20 0 ACADHO CC[N@@H+]1CCC[C@H]1CCN 34300410 167206002 /nfs/dbraw/zinc/20/60/02/167206002.db2.gz SEYURSMOEWBZSA-QMMMGPOBSA-N 1 3 142.246 0.820 20 0 ACADHO CC[N@H+]1CCC[C@H]1CCN 34300410 167206003 /nfs/dbraw/zinc/20/60/03/167206003.db2.gz SEYURSMOEWBZSA-QMMMGPOBSA-N 1 3 142.246 0.820 20 0 ACADHO CC[N@@H+]1CCC[C@@H]1CCN 34300409 167207740 /nfs/dbraw/zinc/20/77/40/167207740.db2.gz SEYURSMOEWBZSA-MRVPVSSYSA-N 1 3 142.246 0.820 20 0 ACADHO CC[N@H+]1CCC[C@@H]1CCN 34300409 167207743 /nfs/dbraw/zinc/20/77/43/167207743.db2.gz SEYURSMOEWBZSA-MRVPVSSYSA-N 1 3 142.246 0.820 20 0 ACADHO CCN1CC[C@@H]([NH3+])[C@H](C)C1 49708944 167217664 /nfs/dbraw/zinc/21/76/64/167217664.db2.gz XMSRLZMBRAOAFU-HTQZYQBOSA-N 1 3 142.246 0.675 20 0 ACADHO CC[N@@H+]1CC[C@@H](C)[C@@H](CN)C1 228988353 167217795 /nfs/dbraw/zinc/21/77/95/167217795.db2.gz JAGRDVPVTXDGFA-BDAKNGLRSA-N 1 3 156.273 0.923 20 0 ACADHO CC[N@H+]1CC[C@@H](C)[C@@H](CN)C1 228988353 167217798 /nfs/dbraw/zinc/21/77/98/167217798.db2.gz JAGRDVPVTXDGFA-BDAKNGLRSA-N 1 3 156.273 0.923 20 0 ACADHO CCN1CC[C@@H](C)[C@@H](C[NH3+])C1 228988353 167217799 /nfs/dbraw/zinc/21/77/99/167217799.db2.gz JAGRDVPVTXDGFA-BDAKNGLRSA-N 1 3 156.273 0.923 20 0 ACADHO CCN1CC[C@@H]2C[NH2+]C[C@H]2C1 306356142 167218402 /nfs/dbraw/zinc/21/84/02/167218402.db2.gz WHRYQWABDSUHAO-BDAKNGLRSA-N 1 3 154.257 0.548 20 0 ACADHO CCN1CC[C@@H]2C[NH2+]C[C@@H]2C1 306356145 167219318 /nfs/dbraw/zinc/21/93/18/167219318.db2.gz WHRYQWABDSUHAO-RKDXNWHRSA-N 1 3 154.257 0.548 20 0 ACADHO CCN1CC[C@@H]([NH3+])[C@@H](C)C1 117450478 167219660 /nfs/dbraw/zinc/21/96/60/167219660.db2.gz XMSRLZMBRAOAFU-JGVFFNPUSA-N 1 3 142.246 0.675 20 0 ACADHO CCN1CC[C@H]2C[NH2+]C[C@H]2C1 306356144 167221446 /nfs/dbraw/zinc/22/14/46/167221446.db2.gz WHRYQWABDSUHAO-IUCAKERBSA-N 1 3 154.257 0.548 20 0 ACADHO CCN1CC[C@H]([NH3+])[C@@H](C)C1 117450481 167221600 /nfs/dbraw/zinc/22/16/00/167221600.db2.gz XMSRLZMBRAOAFU-YUMQZZPRSA-N 1 3 142.246 0.675 20 0 ACADHO CCN1CC[C@H]2C[NH2+]C[C@@H]2C1 306356143 167221798 /nfs/dbraw/zinc/22/17/98/167221798.db2.gz WHRYQWABDSUHAO-DTWKUNHWSA-N 1 3 154.257 0.548 20 0 ACADHO CC[N@@H+]1CC[C@H](C)[C@@H](CN)C1 228988360 167222295 /nfs/dbraw/zinc/22/22/95/167222295.db2.gz JAGRDVPVTXDGFA-IUCAKERBSA-N 1 3 156.273 0.923 20 0 ACADHO CC[N@H+]1CC[C@H](C)[C@@H](CN)C1 228988360 167222298 /nfs/dbraw/zinc/22/22/98/167222298.db2.gz JAGRDVPVTXDGFA-IUCAKERBSA-N 1 3 156.273 0.923 20 0 ACADHO CCN1CC[C@H](C)[C@@H](C[NH3+])C1 228988360 167222301 /nfs/dbraw/zinc/22/23/01/167222301.db2.gz JAGRDVPVTXDGFA-IUCAKERBSA-N 1 3 156.273 0.923 20 0 ACADHO CCN1CC[C@H]([NH3+])[C@H](C)C1 49708942 167224329 /nfs/dbraw/zinc/22/43/29/167224329.db2.gz XMSRLZMBRAOAFU-SFYZADRCSA-N 1 3 142.246 0.675 20 0 ACADHO CC[N@@H+]1C[C@@H](CN)C[C@@H]1C 122336189 167226254 /nfs/dbraw/zinc/22/62/54/167226254.db2.gz MICJMLXGMQQEPG-JGVFFNPUSA-N 1 3 142.246 0.675 20 0 ACADHO CC[N@H+]1C[C@@H](CN)C[C@@H]1C 122336189 167226255 /nfs/dbraw/zinc/22/62/55/167226255.db2.gz MICJMLXGMQQEPG-JGVFFNPUSA-N 1 3 142.246 0.675 20 0 ACADHO CC[N@@H+]1C[C@H](CN)C2(CCOCC2)C1 335397080 167227993 /nfs/dbraw/zinc/22/79/93/167227993.db2.gz UTSFFEZDTGGREI-JTQLQIEISA-N 1 3 198.310 0.694 20 0 ACADHO CC[N@H+]1C[C@H](CN)C2(CCOCC2)C1 335397080 167227995 /nfs/dbraw/zinc/22/79/95/167227995.db2.gz UTSFFEZDTGGREI-JTQLQIEISA-N 1 3 198.310 0.694 20 0 ACADHO CC[N@@H+]1C[C@H](CN)C[C@@H]1C 122335935 167228034 /nfs/dbraw/zinc/22/80/34/167228034.db2.gz MICJMLXGMQQEPG-YUMQZZPRSA-N 1 3 142.246 0.675 20 0 ACADHO CC[N@H+]1C[C@H](CN)C[C@@H]1C 122335935 167228035 /nfs/dbraw/zinc/22/80/35/167228035.db2.gz MICJMLXGMQQEPG-YUMQZZPRSA-N 1 3 142.246 0.675 20 0 ACADHO CC[N@@H+]1C[C@@H](CN)C2(CCOCC2)C1 335397081 167229459 /nfs/dbraw/zinc/22/94/59/167229459.db2.gz UTSFFEZDTGGREI-SNVBAGLBSA-N 1 3 198.310 0.694 20 0 ACADHO CC[N@H+]1C[C@@H](CN)C2(CCOCC2)C1 335397081 167229462 /nfs/dbraw/zinc/22/94/62/167229462.db2.gz UTSFFEZDTGGREI-SNVBAGLBSA-N 1 3 198.310 0.694 20 0 ACADHO CCNC(=[NH2+])NC[C@H]1CCCN(C)C1 52043903 167229857 /nfs/dbraw/zinc/22/98/57/167229857.db2.gz XDKHWYXAIUWRLW-SECBINFHSA-N 1 3 198.314 0.462 20 0 ACADHO CCNC(=[NH2+])NC[C@H]1CCN(C)C1 52042192 167230113 /nfs/dbraw/zinc/23/01/13/167230113.db2.gz QVYXWXNUMNBEMY-MRVPVSSYSA-N 1 3 184.287 0.072 20 0 ACADHO CCNC(=[NH2+])NC[C@@H]1CCCN(C)C1 52043901 167230593 /nfs/dbraw/zinc/23/05/93/167230593.db2.gz XDKHWYXAIUWRLW-VIFPVBQESA-N 1 3 198.314 0.462 20 0 ACADHO CCNC(=[NH2+])NCCCN(C)C 52041366 167230697 /nfs/dbraw/zinc/23/06/97/167230697.db2.gz INCAFNPBGNVTRP-UHFFFAOYSA-N 1 3 172.276 0.072 20 0 ACADHO CCNC(=[NH2+])NC[C@@H]1CCN(C)C1 52042191 167231664 /nfs/dbraw/zinc/23/16/64/167231664.db2.gz QVYXWXNUMNBEMY-QMMMGPOBSA-N 1 3 184.287 0.072 20 0 ACADHO CCNCC1([NH3+])CCCC1 40409371 167263774 /nfs/dbraw/zinc/26/37/74/167263774.db2.gz XKVQUNHGJHUEKP-UHFFFAOYSA-N 1 3 142.246 0.867 20 0 ACADHO CC[NH2+]C[C@@H]1CCCNC1 40409207 167270816 /nfs/dbraw/zinc/27/08/16/167270816.db2.gz NINGQYMIHSFHQL-QMMMGPOBSA-N 1 3 142.246 0.596 20 0 ACADHO CC[NH2+]C[C@H]1CCCNC1 40409211 167275466 /nfs/dbraw/zinc/27/54/66/167275466.db2.gz NINGQYMIHSFHQL-MRVPVSSYSA-N 1 3 142.246 0.596 20 0 ACADHO CCN[C@@H]1C[NH2+]CC[C@H]1C 335049184 167290677 /nfs/dbraw/zinc/29/06/77/167290677.db2.gz KCEDPQRPJYOTLK-HTQZYQBOSA-N 1 3 142.246 0.594 20 0 ACADHO CC[NH2+][C@@H]1CCNCC1(C)C 34370944 167290848 /nfs/dbraw/zinc/29/08/48/167290848.db2.gz WQXHWNIFQVJVSZ-MRVPVSSYSA-N 1 3 156.273 0.984 20 0 ACADHO CCN[C@@H]1C[NH2+]CC[C@@H]1C 335049199 167292318 /nfs/dbraw/zinc/29/23/18/167292318.db2.gz KCEDPQRPJYOTLK-JGVFFNPUSA-N 1 3 142.246 0.594 20 0 ACADHO CC[NH2+][C@H]1CCNCC1(C)C 34370945 167302229 /nfs/dbraw/zinc/30/22/29/167302229.db2.gz WQXHWNIFQVJVSZ-QMMMGPOBSA-N 1 3 156.273 0.984 20 0 ACADHO CCN[C@H]1C[NH2+]CC[C@@H]1C 335049202 167304317 /nfs/dbraw/zinc/30/43/17/167304317.db2.gz KCEDPQRPJYOTLK-YUMQZZPRSA-N 1 3 142.246 0.594 20 0 ACADHO CCN[C@H]1C[NH2+]CC[C@H]1C 335049200 167304656 /nfs/dbraw/zinc/30/46/56/167304656.db2.gz KCEDPQRPJYOTLK-SFYZADRCSA-N 1 3 142.246 0.594 20 0 ACADHO CCOC(=O)CCN(C)CCC[NH3+] 71048780 167331594 /nfs/dbraw/zinc/33/15/94/167331594.db2.gz XQZMOBBMNDZZBP-UHFFFAOYSA-N 1 3 188.271 0.220 20 0 ACADHO CCOC1CCN(CCC[NH3+])CC1 40678443 167383677 /nfs/dbraw/zinc/38/36/77/167383677.db2.gz QYYADZIPRWVZBX-UHFFFAOYSA-N 1 3 186.299 0.836 20 0 ACADHO CCOCCCN1CC[C@H](C[NH3+])C1 11891418 167384613 /nfs/dbraw/zinc/38/46/13/167384613.db2.gz JPSMGPFJFXLBLX-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO CCOCCC[N@@H+]1CC[C@H](CN)C1 11891418 167384615 /nfs/dbraw/zinc/38/46/15/167384615.db2.gz JPSMGPFJFXLBLX-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO CCOCCC[N@H+]1CC[C@H](CN)C1 11891418 167384618 /nfs/dbraw/zinc/38/46/18/167384618.db2.gz JPSMGPFJFXLBLX-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO CCOCCCN1CC[C@@H](C[NH3+])C1 11891415 167385557 /nfs/dbraw/zinc/38/55/57/167385557.db2.gz JPSMGPFJFXLBLX-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO CCOCCC[N@@H+]1CC[C@@H](CN)C1 11891415 167385559 /nfs/dbraw/zinc/38/55/59/167385559.db2.gz JPSMGPFJFXLBLX-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO CCOCCC[N@H+]1CC[C@@H](CN)C1 11891415 167385562 /nfs/dbraw/zinc/38/55/62/167385562.db2.gz JPSMGPFJFXLBLX-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO CCOCCCN1CCC([NH3+])CC1 19802547 167385695 /nfs/dbraw/zinc/38/56/95/167385695.db2.gz CNJXFEGLQWFILE-UHFFFAOYSA-N 1 3 186.299 0.836 20 0 ACADHO CCOCCCN(C)CCC[NH3+] 49805201 167386398 /nfs/dbraw/zinc/38/63/98/167386398.db2.gz HBNYIVBSPZTVEK-UHFFFAOYSA-N 1 3 174.288 0.694 20 0 ACADHO CCOCCC[N@@H+]1CCCNCC1 49660589 167386539 /nfs/dbraw/zinc/38/65/39/167386539.db2.gz DCDXMPOECUPSQY-UHFFFAOYSA-N 1 3 186.299 0.708 20 0 ACADHO CCOCCC[N@H+]1CCCNCC1 49660589 167386541 /nfs/dbraw/zinc/38/65/41/167386541.db2.gz DCDXMPOECUPSQY-UHFFFAOYSA-N 1 3 186.299 0.708 20 0 ACADHO CNC[C@@H](O)C[N@@H+]1CCC[C@H](C)C1 35240305 168005934 /nfs/dbraw/zinc/00/59/34/168005934.db2.gz KEXJRIODOMAVJI-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@@H](O)C[N@H+]1CCC[C@H](C)C1 35240305 168005935 /nfs/dbraw/zinc/00/59/35/168005935.db2.gz KEXJRIODOMAVJI-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@@H](O)CN1CCC[C@H](C)C1 35240305 168005937 /nfs/dbraw/zinc/00/59/37/168005937.db2.gz KEXJRIODOMAVJI-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@@H]1CC[N@H+](C[C@@H]2CCOC2)C1 61146817 168006407 /nfs/dbraw/zinc/00/64/07/168006407.db2.gz MFYVFUXWWWGCEN-QWRGUYRKSA-N 1 3 198.310 0.564 20 0 ACADHO CNC[C@@H]1CC[N@@H+](C[C@@H]2CCOC2)C1 61146817 168006409 /nfs/dbraw/zinc/00/64/09/168006409.db2.gz MFYVFUXWWWGCEN-QWRGUYRKSA-N 1 3 198.310 0.564 20 0 ACADHO C[NH2+]C[C@@H]1CCN(C[C@@H]2CCOC2)C1 61146817 168006410 /nfs/dbraw/zinc/00/64/10/168006410.db2.gz MFYVFUXWWWGCEN-QWRGUYRKSA-N 1 3 198.310 0.564 20 0 ACADHO CNC[C@@H]1CC[N@H+](CC2CC2)C1 53010255 168006758 /nfs/dbraw/zinc/00/67/58/168006758.db2.gz DVJPXDCPRKTUIQ-JTQLQIEISA-N 1 3 168.284 0.938 20 0 ACADHO CNC[C@@H]1CC[N@@H+](CC2CC2)C1 53010255 168006760 /nfs/dbraw/zinc/00/67/60/168006760.db2.gz DVJPXDCPRKTUIQ-JTQLQIEISA-N 1 3 168.284 0.938 20 0 ACADHO C[NH2+]C[C@@H]1CCN(CC2CC2)C1 53010255 168006761 /nfs/dbraw/zinc/00/67/61/168006761.db2.gz DVJPXDCPRKTUIQ-JTQLQIEISA-N 1 3 168.284 0.938 20 0 ACADHO CNC[C@@H]1CCC[N@@H+]1C[C@@H]1CCOC1 42390682 168007207 /nfs/dbraw/zinc/00/72/07/168007207.db2.gz REGLROYNZZMBOS-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO CNC[C@@H]1CCC[N@H+]1C[C@@H]1CCOC1 42390682 168007211 /nfs/dbraw/zinc/00/72/11/168007211.db2.gz REGLROYNZZMBOS-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO C[NH2+]C[C@@H]1CCN(CCCOC)C1 11891874 168007692 /nfs/dbraw/zinc/00/76/92/168007692.db2.gz KBZMLXBADQBRGX-JTQLQIEISA-N 1 3 186.299 0.564 20 0 ACADHO CNC[C@H]1CCC[N@@H+]1C[C@@H]1CCOC1 42390686 168013100 /nfs/dbraw/zinc/01/31/00/168013100.db2.gz REGLROYNZZMBOS-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO CNC[C@H]1CCC[N@H+]1C[C@@H]1CCOC1 42390686 168013101 /nfs/dbraw/zinc/01/31/01/168013101.db2.gz REGLROYNZZMBOS-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO C[NH2+]C[C@H]1CCN(CCCOC)C1 11891878 168013756 /nfs/dbraw/zinc/01/37/56/168013756.db2.gz KBZMLXBADQBRGX-SNVBAGLBSA-N 1 3 186.299 0.564 20 0 ACADHO CNC[C@H]1CC[N@H+](CC2CC2)C1 53010257 168013774 /nfs/dbraw/zinc/01/37/74/168013774.db2.gz DVJPXDCPRKTUIQ-SNVBAGLBSA-N 1 3 168.284 0.938 20 0 ACADHO CNC[C@H]1CC[N@@H+](CC2CC2)C1 53010257 168013776 /nfs/dbraw/zinc/01/37/76/168013776.db2.gz DVJPXDCPRKTUIQ-SNVBAGLBSA-N 1 3 168.284 0.938 20 0 ACADHO C[NH2+]C[C@H]1CCN(CC2CC2)C1 53010257 168013777 /nfs/dbraw/zinc/01/37/77/168013777.db2.gz DVJPXDCPRKTUIQ-SNVBAGLBSA-N 1 3 168.284 0.938 20 0 ACADHO CNC[C@H]1CC[N@H+](C[C@@H]2CCOC2)C1 61146818 168014431 /nfs/dbraw/zinc/01/44/31/168014431.db2.gz MFYVFUXWWWGCEN-MNOVXSKESA-N 1 3 198.310 0.564 20 0 ACADHO CNC[C@H]1CC[N@@H+](C[C@@H]2CCOC2)C1 61146818 168014432 /nfs/dbraw/zinc/01/44/32/168014432.db2.gz MFYVFUXWWWGCEN-MNOVXSKESA-N 1 3 198.310 0.564 20 0 ACADHO C[NH2+]C[C@H]1CCN(C[C@@H]2CCOC2)C1 61146818 168014433 /nfs/dbraw/zinc/01/44/33/168014433.db2.gz MFYVFUXWWWGCEN-MNOVXSKESA-N 1 3 198.310 0.564 20 0 ACADHO CN[C@@H](C)CC(C)(C)[NH2+]C 98209775 168031159 /nfs/dbraw/zinc/03/11/59/168031159.db2.gz MPWWFSNPRUYAHQ-ZETCQYMHSA-N 1 3 144.262 0.982 20 0 in-vitro ACADHO CNC(C)(C)C[C@H](C)[NH2+]C 98209775 168031161 /nfs/dbraw/zinc/03/11/61/168031161.db2.gz MPWWFSNPRUYAHQ-ZETCQYMHSA-N 1 3 144.262 0.982 20 0 in-vitro ACADHO C[NH2+][C@@H](C)CNC(C)(C)C 53493223 168032670 /nfs/dbraw/zinc/03/26/70/168032670.db2.gz SKGZRDNLVWHRRQ-ZETCQYMHSA-N 1 3 144.262 0.982 20 0 ACADHO CN[C@H](C)CC(C)(C)[NH2+]C 98209776 168048352 /nfs/dbraw/zinc/04/83/52/168048352.db2.gz MPWWFSNPRUYAHQ-SSDOTTSWSA-N 1 3 144.262 0.982 20 0 in-vitro ACADHO CNC(C)(C)C[C@@H](C)[NH2+]C 98209776 168048355 /nfs/dbraw/zinc/04/83/55/168048355.db2.gz MPWWFSNPRUYAHQ-SSDOTTSWSA-N 1 3 144.262 0.982 20 0 in-vitro ACADHO C[NH2+][C@H](C)CNC(C)(C)C 53493225 168050517 /nfs/dbraw/zinc/05/05/17/168050517.db2.gz SKGZRDNLVWHRRQ-SSDOTTSWSA-N 1 3 144.262 0.982 20 0 ACADHO COC1CCN(C[C@@H]2CC[NH2+]C2)CC1 51889472 168145830 /nfs/dbraw/zinc/14/58/30/168145830.db2.gz OBNVLJHHRXGQNF-SNVBAGLBSA-N 1 3 198.310 0.707 20 0 ACADHO COC1CCN(C[C@H]2CC[NH2+]C2)CC1 51889474 168146156 /nfs/dbraw/zinc/14/61/56/168146156.db2.gz OBNVLJHHRXGQNF-JTQLQIEISA-N 1 3 198.310 0.707 20 0 ACADHO COCCCC[N@@H+]1CCCNCC1 44660088 168152009 /nfs/dbraw/zinc/15/20/09/168152009.db2.gz IUTZRAYUUZCTJP-UHFFFAOYSA-N 1 3 186.299 0.708 20 0 ACADHO COCCCC[N@H+]1CCCNCC1 44660088 168152011 /nfs/dbraw/zinc/15/20/11/168152011.db2.gz IUTZRAYUUZCTJP-UHFFFAOYSA-N 1 3 186.299 0.708 20 0 ACADHO COCCCC[N@@H+]1CC[C@@H](CN)C1 44659244 168152271 /nfs/dbraw/zinc/15/22/71/168152271.db2.gz YAPDEAISPVGOBM-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO COCCCC[N@H+]1CC[C@@H](CN)C1 44659244 168152272 /nfs/dbraw/zinc/15/22/72/168152272.db2.gz YAPDEAISPVGOBM-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO COCCCCN1CC[C@@H](C[NH3+])C1 44659244 168152275 /nfs/dbraw/zinc/15/22/75/168152275.db2.gz YAPDEAISPVGOBM-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO COCCCC[N@@H+]1CC[C@H](CN)C1 44659242 168152393 /nfs/dbraw/zinc/15/23/93/168152393.db2.gz YAPDEAISPVGOBM-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO COCCCC[N@H+]1CC[C@H](CN)C1 44659242 168152395 /nfs/dbraw/zinc/15/23/95/168152395.db2.gz YAPDEAISPVGOBM-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO COCCCCN1CC[C@H](C[NH3+])C1 44659242 168152396 /nfs/dbraw/zinc/15/23/96/168152396.db2.gz YAPDEAISPVGOBM-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO COCCCN1CC[C@H]([NH3+])C[C@@H]1C 49710461 168153462 /nfs/dbraw/zinc/15/34/62/168153462.db2.gz SEFFRVGIMIBVBM-UWVGGRQHSA-N 1 3 186.299 0.835 20 0 ACADHO COCCCN1CC[C@H]([NH3+])[C@@H](C)C1 49710437 168153701 /nfs/dbraw/zinc/15/37/01/168153701.db2.gz WVOMXEWCLHOOQY-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO COCCCN1CC[C@@]2(CC[NH2+]C2)C1 31994467 168153767 /nfs/dbraw/zinc/15/37/67/168153767.db2.gz APDQSXQCGWYGER-LLVKDONJSA-N 1 3 198.310 0.708 20 0 ACADHO COCCCN1CC[C@@H]([NH3+])C[C@@H]1C 49710457 168154584 /nfs/dbraw/zinc/15/45/84/168154584.db2.gz SEFFRVGIMIBVBM-VHSXEESVSA-N 1 3 186.299 0.835 20 0 ACADHO COCCCN1CC[C@]2(CC[NH2+]C2)C1 31994470 168155245 /nfs/dbraw/zinc/15/52/45/168155245.db2.gz APDQSXQCGWYGER-NSHDSACASA-N 1 3 198.310 0.708 20 0 ACADHO COCC[N@H+](C)C1CCNCC1 36301406 168157487 /nfs/dbraw/zinc/15/74/87/168157487.db2.gz UOZUNDRVESAZLS-UHFFFAOYSA-N 1 3 172.272 0.317 20 0 ACADHO COCC[N@@H+](C)C1CCNCC1 36301406 168157488 /nfs/dbraw/zinc/15/74/88/168157488.db2.gz UOZUNDRVESAZLS-UHFFFAOYSA-N 1 3 172.272 0.317 20 0 ACADHO COCCN(C)CC(C)(C)C[NH3+] 51258770 168158650 /nfs/dbraw/zinc/15/86/50/168158650.db2.gz WXXPKUAQXCQLFM-UHFFFAOYSA-N 1 3 174.288 0.550 20 0 ACADHO COCCN(CCC[NH3+])CC(C)C 42367554 168159524 /nfs/dbraw/zinc/15/95/24/168159524.db2.gz NWWLNQIOWALEKK-UHFFFAOYSA-N 1 3 188.315 0.940 20 0 ACADHO COCC[N@H+](CCCN)CC(C)C 42367554 168159526 /nfs/dbraw/zinc/15/95/26/168159526.db2.gz NWWLNQIOWALEKK-UHFFFAOYSA-N 1 3 188.315 0.940 20 0 ACADHO COCC[N@@H+](CCCN)CC(C)C 42367554 168159528 /nfs/dbraw/zinc/15/95/28/168159528.db2.gz NWWLNQIOWALEKK-UHFFFAOYSA-N 1 3 188.315 0.940 20 0 ACADHO COCC[N@@H+](C1CCNCC1)C1CC1 43501183 168160280 /nfs/dbraw/zinc/16/02/80/168160280.db2.gz SQFIBQYWWAXRLM-UHFFFAOYSA-N 1 3 198.310 0.849 20 0 ACADHO COCC[N@H+](C1CCNCC1)C1CC1 43501183 168160284 /nfs/dbraw/zinc/16/02/84/168160284.db2.gz SQFIBQYWWAXRLM-UHFFFAOYSA-N 1 3 198.310 0.849 20 0 ACADHO COCCN1CC[C@@H]([NH3+])C[C@H]1C 49709698 168162451 /nfs/dbraw/zinc/16/24/51/168162451.db2.gz LLUJHUFFIZRCBN-RKDXNWHRSA-N 1 3 172.272 0.444 20 0 ACADHO COCCN1CC[C@H]([NH3+])[C@H](C)C1 49709672 168162539 /nfs/dbraw/zinc/16/25/39/168162539.db2.gz UKFAZMDFAPUDIN-BDAKNGLRSA-N 1 3 172.272 0.302 20 0 ACADHO COCCN1CC[C@H]([NH3+])C[C@@H]1C 49709705 168163531 /nfs/dbraw/zinc/16/35/31/168163531.db2.gz LLUJHUFFIZRCBN-IUCAKERBSA-N 1 3 172.272 0.444 20 0 ACADHO COCCN1CC[C@H]([NH3+])[C@@H](C)C1 49709675 168163750 /nfs/dbraw/zinc/16/37/50/168163750.db2.gz UKFAZMDFAPUDIN-IUCAKERBSA-N 1 3 172.272 0.302 20 0 ACADHO COCCN1CC[C@H]([NH3+])C[C@H]1C 49709703 168163873 /nfs/dbraw/zinc/16/38/73/168163873.db2.gz LLUJHUFFIZRCBN-BDAKNGLRSA-N 1 3 172.272 0.444 20 0 ACADHO COCCN1CC[C@@H]([NH3+])C[C@@H]1C 49709700 168164688 /nfs/dbraw/zinc/16/46/88/168164688.db2.gz LLUJHUFFIZRCBN-DTWKUNHWSA-N 1 3 172.272 0.444 20 0 ACADHO COCCNC1C[C@@H]2CC[C@H](C1)[N@@H+]2C 20523792 168165907 /nfs/dbraw/zinc/16/59/07/168165907.db2.gz PDGACVDKUAMLNN-FGWVZKOKSA-N 1 3 198.310 0.848 20 0 ACADHO COCCNC1C[C@@H]2CC[C@H](C1)[N@H+]2C 20523792 168165909 /nfs/dbraw/zinc/16/59/09/168165909.db2.gz PDGACVDKUAMLNN-FGWVZKOKSA-N 1 3 198.310 0.848 20 0 ACADHO COCC[C@@H](C)N1CCC([NH3+])CC1 45044481 168173540 /nfs/dbraw/zinc/17/35/40/168173540.db2.gz GEMDNQIWWPETKU-SECBINFHSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[C@H](C)N1CCC([NH3+])CC1 45044479 168173633 /nfs/dbraw/zinc/17/36/33/168173633.db2.gz GEMDNQIWWPETKU-VIFPVBQESA-N 1 3 186.299 0.835 20 0 ACADHO COC[C@@H](C)N(C)CC(C)(C)C[NH3+] 51251362 168180064 /nfs/dbraw/zinc/18/00/64/168180064.db2.gz ZNYHDOMOKOGVSM-SECBINFHSA-N 1 3 188.315 0.938 20 0 ACADHO COC[C@@H](C)[N@H+](C)CC(C)(C)CN 51251362 168180067 /nfs/dbraw/zinc/18/00/67/168180067.db2.gz ZNYHDOMOKOGVSM-SECBINFHSA-N 1 3 188.315 0.938 20 0 ACADHO COC[C@@H](C)[N@@H+](C)CC(C)(C)CN 51251362 168180068 /nfs/dbraw/zinc/18/00/68/168180068.db2.gz ZNYHDOMOKOGVSM-SECBINFHSA-N 1 3 188.315 0.938 20 0 ACADHO COC[C@@H](C)N1CC[C@@H](C[NH3+])C1 19427190 168180557 /nfs/dbraw/zinc/18/05/57/168180557.db2.gz WPGHBCAGTGVITA-BDAKNGLRSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@@H](C)[N@@H+]1CC[C@@H](CN)C1 19427190 168180559 /nfs/dbraw/zinc/18/05/59/168180559.db2.gz WPGHBCAGTGVITA-BDAKNGLRSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@@H](C)[N@H+]1CC[C@@H](CN)C1 19427190 168180561 /nfs/dbraw/zinc/18/05/61/168180561.db2.gz WPGHBCAGTGVITA-BDAKNGLRSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@@H](C)N1CC[C@@]2(CC[NH2+]C2)C1 306242296 168180677 /nfs/dbraw/zinc/18/06/77/168180677.db2.gz AGHKGSKUNMSCMU-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@@H](C)N1CC[C@H](C[NH3+])C1 34651130 168180727 /nfs/dbraw/zinc/18/07/27/168180727.db2.gz WPGHBCAGTGVITA-RKDXNWHRSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@@H](C)[N@@H+]1CC[C@H](CN)C1 34651130 168180729 /nfs/dbraw/zinc/18/07/29/168180729.db2.gz WPGHBCAGTGVITA-RKDXNWHRSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@@H](C)[N@H+]1CC[C@H](CN)C1 34651130 168180730 /nfs/dbraw/zinc/18/07/30/168180730.db2.gz WPGHBCAGTGVITA-RKDXNWHRSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@@H](C)N1CC[C@]2(CC[NH2+]C2)C1 306242299 168181973 /nfs/dbraw/zinc/18/19/73/168181973.db2.gz AGHKGSKUNMSCMU-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@H](C)N1CC[C@]2(CC[NH2+]C2)C1 306242300 168187529 /nfs/dbraw/zinc/18/75/29/168187529.db2.gz AGHKGSKUNMSCMU-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@H](C)N1CC[C@@H](C[NH3+])C1 19427192 168188309 /nfs/dbraw/zinc/18/83/09/168188309.db2.gz WPGHBCAGTGVITA-IUCAKERBSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@H](C)[N@@H+]1CC[C@@H](CN)C1 19427192 168188312 /nfs/dbraw/zinc/18/83/12/168188312.db2.gz WPGHBCAGTGVITA-IUCAKERBSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@H](C)[N@H+]1CC[C@@H](CN)C1 19427192 168188315 /nfs/dbraw/zinc/18/83/15/168188315.db2.gz WPGHBCAGTGVITA-IUCAKERBSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@H](C)N(C)CC(C)(C)C[NH3+] 51251361 168188331 /nfs/dbraw/zinc/18/83/31/168188331.db2.gz ZNYHDOMOKOGVSM-VIFPVBQESA-N 1 3 188.315 0.938 20 0 ACADHO COC[C@H](C)[N@H+](C)CC(C)(C)CN 51251361 168188332 /nfs/dbraw/zinc/18/83/32/168188332.db2.gz ZNYHDOMOKOGVSM-VIFPVBQESA-N 1 3 188.315 0.938 20 0 ACADHO COC[C@H](C)[N@@H+](C)CC(C)(C)CN 51251361 168188334 /nfs/dbraw/zinc/18/83/34/168188334.db2.gz ZNYHDOMOKOGVSM-VIFPVBQESA-N 1 3 188.315 0.938 20 0 ACADHO COC[C@H](C)N1CC[C@@]2(CC[NH2+]C2)C1 306242301 168188413 /nfs/dbraw/zinc/18/84/13/168188413.db2.gz AGHKGSKUNMSCMU-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@H](C)N1CC[C@H](C[NH3+])C1 34651129 168188799 /nfs/dbraw/zinc/18/87/99/168188799.db2.gz WPGHBCAGTGVITA-DTWKUNHWSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@H](C)[N@@H+]1CC[C@H](CN)C1 34651129 168188800 /nfs/dbraw/zinc/18/88/00/168188800.db2.gz WPGHBCAGTGVITA-DTWKUNHWSA-N 1 3 172.272 0.302 20 0 ACADHO COC[C@H](C)[N@H+]1CC[C@H](CN)C1 34651129 168188802 /nfs/dbraw/zinc/18/88/02/168188802.db2.gz WPGHBCAGTGVITA-DTWKUNHWSA-N 1 3 172.272 0.302 20 0 ACADHO CO[C@@H]1CCC[C@H]1[NH2+]C1CCNCC1 50372119 168207337 /nfs/dbraw/zinc/20/73/37/168207337.db2.gz BXZWQLJSKCTZHS-GHMZBOCLSA-N 1 3 198.310 0.896 20 0 ACADHO CO[C@@H]1CCC[C@H]1NC1CC[NH2+]CC1 50372119 168207339 /nfs/dbraw/zinc/20/73/39/168207339.db2.gz BXZWQLJSKCTZHS-GHMZBOCLSA-N 1 3 198.310 0.896 20 0 ACADHO CO[C@@H]1CCN(C[C@@H]2CCC[NH2+]C2)C1 300038723 168208940 /nfs/dbraw/zinc/20/89/40/168208940.db2.gz FSEGRQOIIOCVOL-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@@H]1CC[N@H+](C[C@@H]2CCCNC2)C1 300038723 168208941 /nfs/dbraw/zinc/20/89/41/168208941.db2.gz FSEGRQOIIOCVOL-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@@H]1CC[N@@H+](C[C@@H]2CCCNC2)C1 300038723 168208943 /nfs/dbraw/zinc/20/89/43/168208943.db2.gz FSEGRQOIIOCVOL-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@@H]1CCN(C[C@H]2CCC[NH2+]C2)C1 300038725 168208981 /nfs/dbraw/zinc/20/89/81/168208981.db2.gz FSEGRQOIIOCVOL-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@@H]1CC[N@H+](C[C@H]2CCCNC2)C1 300038725 168208982 /nfs/dbraw/zinc/20/89/82/168208982.db2.gz FSEGRQOIIOCVOL-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@@H]1CC[N@@H+](C[C@H]2CCCNC2)C1 300038725 168208984 /nfs/dbraw/zinc/20/89/84/168208984.db2.gz FSEGRQOIIOCVOL-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@H]1CCN(C[C@H]2CCC[NH2+]C2)C1 300038724 168216205 /nfs/dbraw/zinc/21/62/05/168216205.db2.gz FSEGRQOIIOCVOL-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@H]1CC[N@H+](C[C@H]2CCCNC2)C1 300038724 168216206 /nfs/dbraw/zinc/21/62/06/168216206.db2.gz FSEGRQOIIOCVOL-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@H]1CC[N@@H+](C[C@H]2CCCNC2)C1 300038724 168216208 /nfs/dbraw/zinc/21/62/08/168216208.db2.gz FSEGRQOIIOCVOL-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO CSCC[C@@H](N)C[NH3+] 33882233 168301752 /nfs/dbraw/zinc/30/17/52/168301752.db2.gz JCPJXANXGBPYRU-RXMQYKEDSA-N 1 3 134.248 0.026 20 0 in-vitro ACADHO C[C@@H](C[NH3+])C1(O)CCN(C)CC1 82633886 168341534 /nfs/dbraw/zinc/34/15/34/168341534.db2.gz NLICXFJYIMOUGP-QMMMGPOBSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@@H](CNC(N)=[NH2+])N1CCCCC1 52020052 168347952 /nfs/dbraw/zinc/34/79/52/168347952.db2.gz FQUKAOHDDPKKHD-QMMMGPOBSA-N 1 3 184.287 0.344 20 0 ACADHO C[C@@H](N)C(=O)NCC1([NH3+])CCCCC1 306703464 168357452 /nfs/dbraw/zinc/35/74/52/168357452.db2.gz GSTPDAIPCKJTJN-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO C[C@@H](N)C(=O)N1CCCC[C@H]1CC[NH3+] 309082884 168357863 /nfs/dbraw/zinc/35/78/63/168357863.db2.gz SGKNFDVVKVYKNO-BDAKNGLRSA-N 1 3 199.298 0.064 20 0 ACADHO C[C@@H](N)C(=O)Nc1ccc(C[NH3+])cc1 50285698 168357894 /nfs/dbraw/zinc/35/78/94/168357894.db2.gz QHEJLDSGHDLUMV-SSDOTTSWSA-N 1 3 193.250 0.431 20 0 ACADHO C[C@@H](N)C(=O)N1CCCC[C@@H]1CC[NH3+] 309082885 168358786 /nfs/dbraw/zinc/35/87/86/168358786.db2.gz SGKNFDVVKVYKNO-RKDXNWHRSA-N 1 3 199.298 0.064 20 0 ACADHO C[C@@H](N)C(=O)Nc1ccccc1C[NH3+] 50285689 168358874 /nfs/dbraw/zinc/35/88/74/168358874.db2.gz CPXCIJHVBPXQNA-SSDOTTSWSA-N 1 3 193.250 0.431 20 0 ACADHO C[C@@H](N)C(=O)Nc1cccc(C[NH3+])c1 50285684 168359189 /nfs/dbraw/zinc/35/91/89/168359189.db2.gz URTPFNOXFKBTAU-SSDOTTSWSA-N 1 3 193.250 0.431 20 0 ACADHO C[C@@H]([NH3+])C(C)(C)N 34257476 168360579 /nfs/dbraw/zinc/36/05/79/168360579.db2.gz MIKNSPXOIZYKIT-SCSAIBSYSA-N 1 3 102.181 0.071 20 0 ACADHO C[C@@H]([NH3+])CNC1CC1 40408322 168361510 /nfs/dbraw/zinc/36/15/10/168361510.db2.gz ZVYNOWJWZZUJGV-RXMQYKEDSA-N 1 3 114.192 0.086 20 0 ACADHO C[C@@H]([NH3+])CN1CCN(C(C)(C)C)CC1 48927499 168361899 /nfs/dbraw/zinc/36/18/99/168361899.db2.gz JJOJGOIQVRCZMS-SNVBAGLBSA-N 1 3 199.342 0.750 20 0 ACADHO C[C@@H]([NH3+])CN1CCC[C@H]1C 37910551 168361944 /nfs/dbraw/zinc/36/19/44/168361944.db2.gz KFLUMKISTBYCBH-HTQZYQBOSA-N 1 3 142.246 0.818 20 0 ACADHO C[C@@H]([NH3+])CN1CCN(C)C(C)(C)C1 82478010 168362141 /nfs/dbraw/zinc/36/21/41/168362141.db2.gz ZYWRBCDLCVPRNL-SECBINFHSA-N 1 3 185.315 0.360 20 0 ACADHO C[C@@H](N)C[N@@H+]1CC[C@]2(CCOC2)C1 307709675 168362380 /nfs/dbraw/zinc/36/23/80/168362380.db2.gz NCTZZAAOVOQBKV-ZJUUUORDSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@H](N)C[N@H+]1CC[C@]2(CCOC2)C1 307709675 168362381 /nfs/dbraw/zinc/36/23/81/168362381.db2.gz NCTZZAAOVOQBKV-ZJUUUORDSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@H]([NH3+])CN1CCN(CC2CC2)CC1 42317782 168362416 /nfs/dbraw/zinc/36/24/16/168362416.db2.gz WCRCYOYEZQESAQ-SNVBAGLBSA-N 1 3 197.326 0.361 20 0 ACADHO C[C@@H]([NH3+])CN1CC[C@@H](C)C1 41066915 168362639 /nfs/dbraw/zinc/36/26/39/168362639.db2.gz JQHMCFYQGIGAFV-HTQZYQBOSA-N 1 3 142.246 0.675 20 0 ACADHO C[C@@H](N)C[N@@H+]1CC[C@@]2(CCOC2)C1 307709672 168363266 /nfs/dbraw/zinc/36/32/66/168363266.db2.gz NCTZZAAOVOQBKV-NXEZZACHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@H](N)C[N@H+]1CC[C@@]2(CCOC2)C1 307709672 168363267 /nfs/dbraw/zinc/36/32/67/168363267.db2.gz NCTZZAAOVOQBKV-NXEZZACHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@H](N)C[N@H+](C)C1CCC1 127354582 168363336 /nfs/dbraw/zinc/36/33/36/168363336.db2.gz FSUCZAAGQPQXLV-SSDOTTSWSA-N 1 3 142.246 0.818 20 0 ACADHO C[C@@H](N)C[N@@H+](C)C1CCC1 127354582 168363337 /nfs/dbraw/zinc/36/33/37/168363337.db2.gz FSUCZAAGQPQXLV-SSDOTTSWSA-N 1 3 142.246 0.818 20 0 ACADHO C[C@@H]([NH3+])CN1CCN(C2CCC2)CC1 306354071 168363482 /nfs/dbraw/zinc/36/34/82/168363482.db2.gz QGQABSXPCYDRCR-SNVBAGLBSA-N 1 3 197.326 0.504 20 0 ACADHO C[C@@H](N[C@@H]1CC12CC2)C1C[NH2+]C1 335080493 168383438 /nfs/dbraw/zinc/38/34/38/168383438.db2.gz WYFRZTIMBZXIID-VXNVDRBHSA-N 1 3 166.268 0.736 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CC12CC2)C1CNC1 335080493 168383442 /nfs/dbraw/zinc/38/34/42/168383442.db2.gz WYFRZTIMBZXIID-VXNVDRBHSA-N 1 3 166.268 0.736 20 0 ACADHO C[C@@H](N[C@H]1CC12CC2)C1C[NH2+]C1 335080483 168385175 /nfs/dbraw/zinc/38/51/75/168385175.db2.gz WYFRZTIMBZXIID-APPZFPTMSA-N 1 3 166.268 0.736 20 0 ACADHO C[C@@H]([NH2+][C@H]1CC12CC2)C1CNC1 335080483 168385176 /nfs/dbraw/zinc/38/51/76/168385176.db2.gz WYFRZTIMBZXIID-APPZFPTMSA-N 1 3 166.268 0.736 20 0 ACADHO C[C@@H](O)CN(C)CC(C)(C)C[NH3+] 51840425 168390517 /nfs/dbraw/zinc/39/05/17/168390517.db2.gz SLGPNBORWILFDF-MRVPVSSYSA-N 1 3 174.288 0.284 20 0 ACADHO C[C@@H](O)C[N@H+](C)CC(C)(C)CN 51840425 168390519 /nfs/dbraw/zinc/39/05/19/168390519.db2.gz SLGPNBORWILFDF-MRVPVSSYSA-N 1 3 174.288 0.284 20 0 ACADHO C[C@@H](O)C[N@@H+](C)CC(C)(C)CN 51840425 168390521 /nfs/dbraw/zinc/39/05/21/168390521.db2.gz SLGPNBORWILFDF-MRVPVSSYSA-N 1 3 174.288 0.284 20 0 ACADHO C[C@@H](O)CN1CCC[C@H](C[NH3+])C1 44531507 168391104 /nfs/dbraw/zinc/39/11/04/168391104.db2.gz KGCWFZQGOZYCSL-RKDXNWHRSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@@H](O)CN1CC[C@]2(CC[N@H+](C)C2)C1 306546672 168393257 /nfs/dbraw/zinc/39/32/57/168393257.db2.gz BTNSPNWLRKFBLT-MNOVXSKESA-N 1 3 198.310 0.395 20 0 ACADHO C[C@@H](O)CN1CC[C@]2(CC[N@@H+](C)C2)C1 306546672 168393258 /nfs/dbraw/zinc/39/32/58/168393258.db2.gz BTNSPNWLRKFBLT-MNOVXSKESA-N 1 3 198.310 0.395 20 0 ACADHO C[C@@H](O)C[NH2+]CCCN1CCCC1 49332450 168394435 /nfs/dbraw/zinc/39/44/35/168394435.db2.gz WYZWNRMZMYITDN-SNVBAGLBSA-N 1 3 186.299 0.443 20 0 ACADHO C[C@@H](O)CNCCC[NH+]1CCCC1 49332450 168394436 /nfs/dbraw/zinc/39/44/36/168394436.db2.gz WYZWNRMZMYITDN-SNVBAGLBSA-N 1 3 186.299 0.443 20 0 ACADHO C[C@@H](O)CN1CC[C@@]2(CC[N@H+](C)C2)C1 306546669 168394471 /nfs/dbraw/zinc/39/44/71/168394471.db2.gz BTNSPNWLRKFBLT-GHMZBOCLSA-N 1 3 198.310 0.395 20 0 ACADHO C[C@@H](O)CN1CC[C@@]2(CC[N@@H+](C)C2)C1 306546669 168394473 /nfs/dbraw/zinc/39/44/73/168394473.db2.gz BTNSPNWLRKFBLT-GHMZBOCLSA-N 1 3 198.310 0.395 20 0 ACADHO C[C@@H](O)CNC1C[C@@H]2CC[C@H](C1)[N@@H+]2C 35601444 168394580 /nfs/dbraw/zinc/39/45/80/168394580.db2.gz LRCPEKZMONCWRC-UBJLHIIHSA-N 1 3 198.310 0.582 20 0 ACADHO C[C@@H](O)CNC1C[C@@H]2CC[C@H](C1)[N@H+]2C 35601444 168394582 /nfs/dbraw/zinc/39/45/82/168394582.db2.gz LRCPEKZMONCWRC-UBJLHIIHSA-N 1 3 198.310 0.582 20 0 ACADHO C[C@@H]1CN(CC[NH3+])C[C@H]1C 86008351 168452580 /nfs/dbraw/zinc/45/25/80/168452580.db2.gz KWIXUBQUGJYLIS-HTQZYQBOSA-N 1 3 142.246 0.533 20 0 ACADHO FCCC[N@@H+]1CCCNCC1 39081369 169077427 /nfs/dbraw/zinc/07/74/27/169077427.db2.gz SWWOCDQDQYWYQE-UHFFFAOYSA-N 1 3 160.236 0.641 20 0 ACADHO FCCC[N@H+]1CCCNCC1 39081369 169077428 /nfs/dbraw/zinc/07/74/28/169077428.db2.gz SWWOCDQDQYWYQE-UHFFFAOYSA-N 1 3 160.236 0.641 20 0 ACADHO [NH3+]C[C@H]1CCN(C[C@@H]2CCCCO2)C1 42821821 169216554 /nfs/dbraw/zinc/21/65/54/169216554.db2.gz GTNRINPZPQLIAD-MNOVXSKESA-N 1 3 198.310 0.836 20 0 ACADHO NCc1ccccc1C(N)=[NH2+] 83268098 169141021 /nfs/dbraw/zinc/14/10/21/169141021.db2.gz BLGQROIGCHBMQP-UHFFFAOYSA-N 1 3 149.197 0.429 20 0 ACADHO [NH3+]C1CCC(NCc2cc[nH]n2)CC1 51693993 169171970 /nfs/dbraw/zinc/17/19/70/169171970.db2.gz XKOUTMDNQYUSBR-UHFFFAOYSA-N 1 3 194.282 0.769 20 0 ACADHO NCc1ccccc1NC(=O)CC[NH3+] 50285690 169178920 /nfs/dbraw/zinc/17/89/20/169178920.db2.gz MWANIDDLQXDEMR-UHFFFAOYSA-N 1 3 193.250 0.433 20 0 ACADHO [NH3+]CCCN1CCOCC2(CCC2)C1 334833660 169182764 /nfs/dbraw/zinc/18/27/64/169182764.db2.gz RPOIOJQABGAMNY-UHFFFAOYSA-N 1 3 198.310 0.838 20 0 ACADHO NC1(C(=O)NCCCC[NH3+])CCCC1 40832500 169183069 /nfs/dbraw/zinc/18/30/69/169183069.db2.gz FGRDAOFXSRBIRA-UHFFFAOYSA-N 1 3 199.298 0.113 20 0 ACADHO [NH3+]CCCN1CC[C@@H]2OCC[C@@H]2C1 335449206 169183202 /nfs/dbraw/zinc/18/32/02/169183202.db2.gz YBKRINHFMINTDK-ZJUUUORDSA-N 1 3 184.283 0.446 20 0 ACADHO Nc1cccc(CNCCC[NH3+])c1 34174043 169183909 /nfs/dbraw/zinc/18/39/09/169183909.db2.gz SLVDRELGQDMLIX-UHFFFAOYSA-N 1 3 179.267 0.707 20 0 ACADHO [NH3+]CCCc1nc2c(s1)CNCC2 75845705 169186288 /nfs/dbraw/zinc/18/62/88/169186288.db2.gz KFNBYCGPAIXVRB-UHFFFAOYSA-N 1 3 197.307 0.680 20 0 ACADHO NCC[N@@H+]1CCCSCC1 42443319 169186973 /nfs/dbraw/zinc/18/69/73/169186973.db2.gz BJKKOCDIYRQMJO-UHFFFAOYSA-N 1 3 160.286 0.384 20 0 ACADHO NCC[N@H+]1CCCSCC1 42443319 169186975 /nfs/dbraw/zinc/18/69/75/169186975.db2.gz BJKKOCDIYRQMJO-UHFFFAOYSA-N 1 3 160.286 0.384 20 0 ACADHO [NH3+]CCN1CCN(C2CCC2)CC1 306871741 169187089 /nfs/dbraw/zinc/18/70/89/169187089.db2.gz YBPYYIODAINOMZ-UHFFFAOYSA-N 1 3 183.299 0.115 20 0 ACADHO [NH3+]CCNCC1(O)CCCCC1 50523580 169189512 /nfs/dbraw/zinc/18/95/12/169189512.db2.gz FIXNVIWVZROYPL-UHFFFAOYSA-N 1 3 172.272 0.230 20 0 ACADHO [NH3+]CCn1cc(CN2CCCC2)cn1 90397978 169202203 /nfs/dbraw/zinc/20/22/03/169202203.db2.gz GGDCVDCXPKFWIW-UHFFFAOYSA-N 1 3 194.282 0.438 20 0 ACADHO NC[C@@H]1CCC[N@H+](C[C@@H]2CCOC2)C1 44390520 169207939 /nfs/dbraw/zinc/20/79/39/169207939.db2.gz QGYQCEKSCDUHPK-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@@H]1CCC[N@@H+](C[C@@H]2CCOC2)C1 44390520 169207940 /nfs/dbraw/zinc/20/79/40/169207940.db2.gz QGYQCEKSCDUHPK-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO [NH3+]C[C@@H]1CCCN(C[C@@H]2CCOC2)C1 44390520 169207941 /nfs/dbraw/zinc/20/79/41/169207941.db2.gz QGYQCEKSCDUHPK-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@@H]1CC[N@H+](C[C@@H]2CCOC2)C1 50245143 169207968 /nfs/dbraw/zinc/20/79/68/169207968.db2.gz KKLRHKOVWQYZAL-UWVGGRQHSA-N 1 3 184.283 0.304 20 0 ACADHO NC[C@@H]1CC[N@@H+](C[C@@H]2CCOC2)C1 50245143 169207970 /nfs/dbraw/zinc/20/79/70/169207970.db2.gz KKLRHKOVWQYZAL-UWVGGRQHSA-N 1 3 184.283 0.304 20 0 ACADHO [NH3+]C[C@@H]1CCN(CCn2cccn2)C1 42541487 169208512 /nfs/dbraw/zinc/20/85/12/169208512.db2.gz WAVYMEBILXJEFE-JTQLQIEISA-N 1 3 194.282 0.164 20 0 ACADHO NC[C@@H]1CC[N@H+](CC2CCOCC2)C1 52174693 169208591 /nfs/dbraw/zinc/20/85/91/169208591.db2.gz VXSYNKDDUVNHNL-NSHDSACASA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@@H]1CC[N@@H+](CC2CCOCC2)C1 52174693 169208593 /nfs/dbraw/zinc/20/85/93/169208593.db2.gz VXSYNKDDUVNHNL-NSHDSACASA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@@H]1CCC[N@H+](C[C@H]2CCOC2)C1 251383747 169208692 /nfs/dbraw/zinc/20/86/92/169208692.db2.gz QGYQCEKSCDUHPK-WDEREUQCSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@@H]1CCC[N@@H+](C[C@H]2CCOC2)C1 251383747 169208693 /nfs/dbraw/zinc/20/86/93/169208693.db2.gz QGYQCEKSCDUHPK-WDEREUQCSA-N 1 3 198.310 0.694 20 0 ACADHO [NH3+]C[C@@H]1CCCN(C[C@H]2CCOC2)C1 251383747 169208694 /nfs/dbraw/zinc/20/86/94/169208694.db2.gz QGYQCEKSCDUHPK-WDEREUQCSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@@H]1CC[N@@H+]2CCC[C@H]12 34465149 169208805 /nfs/dbraw/zinc/20/88/05/169208805.db2.gz QQRBHSRNSWYCKJ-JGVFFNPUSA-N 1 3 140.230 0.429 20 0 ACADHO NC[C@@H]1CC[N@H+]2CCC[C@H]12 34465149 169208806 /nfs/dbraw/zinc/20/88/06/169208806.db2.gz QQRBHSRNSWYCKJ-JGVFFNPUSA-N 1 3 140.230 0.429 20 0 ACADHO [NH3+]C[C@@H]1CN(CC2CCC2)CCCO1 307394694 169209866 /nfs/dbraw/zinc/20/98/66/169209866.db2.gz FCRXGTVASSDNTK-LLVKDONJSA-N 1 3 198.310 0.836 20 0 ACADHO NC[C@H]1CCC[N@H+](C[C@@H]2CCOC2)C1 44390517 169215014 /nfs/dbraw/zinc/21/50/14/169215014.db2.gz QGYQCEKSCDUHPK-MNOVXSKESA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CCC[N@@H+](C[C@@H]2CCOC2)C1 44390517 169215016 /nfs/dbraw/zinc/21/50/16/169215016.db2.gz QGYQCEKSCDUHPK-MNOVXSKESA-N 1 3 198.310 0.694 20 0 ACADHO [NH3+]C[C@H]1CCCN(C[C@@H]2CCOC2)C1 44390517 169215017 /nfs/dbraw/zinc/21/50/17/169215017.db2.gz QGYQCEKSCDUHPK-MNOVXSKESA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CCC[N@H+](C[C@H]2CCOC2)C1 251383746 169215103 /nfs/dbraw/zinc/21/51/03/169215103.db2.gz QGYQCEKSCDUHPK-GHMZBOCLSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CCC[N@@H+](C[C@H]2CCOC2)C1 251383746 169215104 /nfs/dbraw/zinc/21/51/04/169215104.db2.gz QGYQCEKSCDUHPK-GHMZBOCLSA-N 1 3 198.310 0.694 20 0 ACADHO [NH3+]C[C@H]1CCCN(C[C@H]2CCOC2)C1 251383746 169215105 /nfs/dbraw/zinc/21/51/05/169215105.db2.gz QGYQCEKSCDUHPK-GHMZBOCLSA-N 1 3 198.310 0.694 20 0 ACADHO [NH3+]C[C@H]1CCCN1C[C@@H]1CCOC1 49688944 169215569 /nfs/dbraw/zinc/21/55/69/169215569.db2.gz DCCJSMGAYJVNOY-VHSXEESVSA-N 1 3 184.283 0.446 20 0 ACADHO [NH3+]C[C@H]1CCN(C[C@H]2CCCCO2)C1 42821825 169215674 /nfs/dbraw/zinc/21/56/74/169215674.db2.gz GTNRINPZPQLIAD-GHMZBOCLSA-N 1 3 198.310 0.836 20 0 ACADHO NC[C@H]1CC[N@H+](C[C@@H]2CCCOC2)C1 44982098 169215753 /nfs/dbraw/zinc/21/57/53/169215753.db2.gz WBYDWPLBRRNQHB-MNOVXSKESA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CC[N@@H+](C[C@@H]2CCCOC2)C1 44982098 169215754 /nfs/dbraw/zinc/21/57/54/169215754.db2.gz WBYDWPLBRRNQHB-MNOVXSKESA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CC[N@H+](C[C@H]2CCCOC2)C1 44982096 169215790 /nfs/dbraw/zinc/21/57/90/169215790.db2.gz WBYDWPLBRRNQHB-GHMZBOCLSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CC[N@@H+](C[C@H]2CCCOC2)C1 44982096 169215792 /nfs/dbraw/zinc/21/57/92/169215792.db2.gz WBYDWPLBRRNQHB-GHMZBOCLSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CC[N@H+](CC2CCOCC2)C1 52174695 169215855 /nfs/dbraw/zinc/21/58/55/169215855.db2.gz VXSYNKDDUVNHNL-LLVKDONJSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CC[N@@H+](CC2CCOCC2)C1 52174695 169215857 /nfs/dbraw/zinc/21/58/57/169215857.db2.gz VXSYNKDDUVNHNL-LLVKDONJSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CC[N@@H+]2CCC[C@H]12 34465151 169215926 /nfs/dbraw/zinc/21/59/26/169215926.db2.gz QQRBHSRNSWYCKJ-HTQZYQBOSA-N 1 3 140.230 0.429 20 0 ACADHO NC[C@H]1CC[N@H+]2CCC[C@H]12 34465151 169215927 /nfs/dbraw/zinc/21/59/27/169215927.db2.gz QQRBHSRNSWYCKJ-HTQZYQBOSA-N 1 3 140.230 0.429 20 0 ACADHO [NH3+]C[C@H]1CCN(CCn2cccn2)C1 42541484 169216259 /nfs/dbraw/zinc/21/62/59/169216259.db2.gz WAVYMEBILXJEFE-SNVBAGLBSA-N 1 3 194.282 0.164 20 0 ACADHO NC[C@H]1CC[N@H+](C[C@@H]2CCOC2)C1 50245144 169216408 /nfs/dbraw/zinc/21/64/08/169216408.db2.gz KKLRHKOVWQYZAL-ZJUUUORDSA-N 1 3 184.283 0.304 20 0 ACADHO NC[C@H]1CC[N@@H+](C[C@@H]2CCOC2)C1 50245144 169216409 /nfs/dbraw/zinc/21/64/09/169216409.db2.gz KKLRHKOVWQYZAL-ZJUUUORDSA-N 1 3 184.283 0.304 20 0 ACADHO N[C@@H]1CCCC12CCC[C@H]2[NH3+] 39111643 169250902 /nfs/dbraw/zinc/25/09/02/169250902.db2.gz BNILUWOCEPQBHS-ZAZKALAHSA-N 1 3 154.257 0.995 20 0 ACADHO N[C@@H]1CCC[N@@H+]([C@@H]2CCSC2)C1 41027584 169251532 /nfs/dbraw/zinc/25/15/32/169251532.db2.gz FXDVRNFXBVTNTD-RKDXNWHRSA-N 1 3 186.324 0.915 20 0 ACADHO N[C@@H]1CCC[N@H+]([C@@H]2CCSC2)C1 41027584 169251533 /nfs/dbraw/zinc/25/15/33/169251533.db2.gz FXDVRNFXBVTNTD-RKDXNWHRSA-N 1 3 186.324 0.915 20 0 ACADHO N[C@@H]1CCC[N@H+](CC[C@H]2CCOC2)C1 300362589 169251960 /nfs/dbraw/zinc/25/19/60/169251960.db2.gz NYDHYBGWPWBBKX-WDEREUQCSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@@H]1CCC[N@@H+](CC[C@H]2CCOC2)C1 300362589 169251961 /nfs/dbraw/zinc/25/19/61/169251961.db2.gz NYDHYBGWPWBBKX-WDEREUQCSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@@H]1CCC[N@H+](C[C@H]2CCCOC2)C1 250982347 169252138 /nfs/dbraw/zinc/25/21/38/169252138.db2.gz BLQWWQLQTGAZSU-GHMZBOCLSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@@H]1CCC[N@@H+](C[C@H]2CCCOC2)C1 250982347 169252139 /nfs/dbraw/zinc/25/21/39/169252139.db2.gz BLQWWQLQTGAZSU-GHMZBOCLSA-N 1 3 198.310 0.836 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H]1N1CCCC1 23071633 169253523 /nfs/dbraw/zinc/25/35/23/169253523.db2.gz CIMJMHGPAPQPTQ-BDAKNGLRSA-N 1 3 154.257 0.962 20 0 ACADHO [NH3+][C@@H]1CCC[C@H]1N1CCCC1 23071636 169253660 /nfs/dbraw/zinc/25/36/60/169253660.db2.gz CIMJMHGPAPQPTQ-RKDXNWHRSA-N 1 3 154.257 0.962 20 0 ACADHO [NH3+][C@@H]1CCN(c2ccncc2)C1 33426992 169255080 /nfs/dbraw/zinc/25/50/80/169255080.db2.gz GCCAFNNIPIJNFF-MRVPVSSYSA-N 1 3 163.224 0.619 20 0 ACADHO N[C@H]1CCC[N@H+](C[C@H]2CCCOC2)C1 250982354 169272085 /nfs/dbraw/zinc/27/20/85/169272085.db2.gz BLQWWQLQTGAZSU-MNOVXSKESA-N 1 3 198.310 0.836 20 0 ACADHO N[C@H]1CCC[N@@H+](C[C@H]2CCCOC2)C1 250982354 169272086 /nfs/dbraw/zinc/27/20/86/169272086.db2.gz BLQWWQLQTGAZSU-MNOVXSKESA-N 1 3 198.310 0.836 20 0 ACADHO N[C@H]1CCC[N@@H+]([C@@H]2CCSC2)C1 41027583 169272115 /nfs/dbraw/zinc/27/21/15/169272115.db2.gz FXDVRNFXBVTNTD-DTWKUNHWSA-N 1 3 186.324 0.915 20 0 ACADHO N[C@H]1CCC[N@H+]([C@@H]2CCSC2)C1 41027583 169272116 /nfs/dbraw/zinc/27/21/16/169272116.db2.gz FXDVRNFXBVTNTD-DTWKUNHWSA-N 1 3 186.324 0.915 20 0 ACADHO N[C@H]1CCC[N@H+](CC[C@H]2CCCO2)C1 250984858 169272154 /nfs/dbraw/zinc/27/21/54/169272154.db2.gz BTZDQIKWHUCMLA-WDEREUQCSA-N 1 3 198.310 0.979 20 0 ACADHO N[C@H]1CCC[N@@H+](CC[C@H]2CCCO2)C1 250984858 169272155 /nfs/dbraw/zinc/27/21/55/169272155.db2.gz BTZDQIKWHUCMLA-WDEREUQCSA-N 1 3 198.310 0.979 20 0 ACADHO N[C@H]1CCC[N@H+](CC[C@H]2CCOC2)C1 300362587 169272505 /nfs/dbraw/zinc/27/25/05/169272505.db2.gz NYDHYBGWPWBBKX-QWRGUYRKSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@H]1CCC[N@@H+](CC[C@H]2CCOC2)C1 300362587 169272506 /nfs/dbraw/zinc/27/25/06/169272506.db2.gz NYDHYBGWPWBBKX-QWRGUYRKSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@H]1CCCC12CCC[C@@H]2[NH3+] 39111636 169272743 /nfs/dbraw/zinc/27/27/43/169272743.db2.gz BNILUWOCEPQBHS-JVIMKECRSA-N 1 3 154.257 0.995 20 0 ACADHO [NH3+][C@H]1CCC[C@H]1N1CCCC1 23071637 169273305 /nfs/dbraw/zinc/27/33/05/169273305.db2.gz CIMJMHGPAPQPTQ-DTWKUNHWSA-N 1 3 154.257 0.962 20 0 ACADHO [NH3+][C@H]1CCC[C@@H]1N1CCCC1 23071635 169273924 /nfs/dbraw/zinc/27/39/24/169273924.db2.gz CIMJMHGPAPQPTQ-IUCAKERBSA-N 1 3 154.257 0.962 20 0 ACADHO [NH3+][C@H]1CCN(c2ccncc2)C1 33426993 169274803 /nfs/dbraw/zinc/27/48/03/169274803.db2.gz GCCAFNNIPIJNFF-QMMMGPOBSA-N 1 3 163.224 0.619 20 0 ACADHO [NH3+]C[C@H]1CN(CC2CCC2)CCCO1 307394695 169217726 /nfs/dbraw/zinc/21/77/26/169217726.db2.gz FCRXGTVASSDNTK-NSHDSACASA-N 1 3 198.310 0.836 20 0 ACADHO CC(C)(N)c1ncc2c(n1)CC[NH2+]C2 137146058 343983837 /nfs/dbraw/zinc/98/38/37/343983837.db2.gz JUEZABORGWZWFZ-UHFFFAOYSA-N 1 3 192.266 0.316 20 0 ACADHO NC1([C@@H]2CC[NH2+]C2)CC1 34060351 171052017 /nfs/dbraw/zinc/05/20/17/171052017.db2.gz LVDQCHMWCCBEMR-ZCFIWIBFSA-N 1 3 126.203 0.087 20 0 ACADHO NC1([C@H]2CC[NH2+]C2)CC1 34060352 171052418 /nfs/dbraw/zinc/05/24/18/171052418.db2.gz LVDQCHMWCCBEMR-LURJTMIESA-N 1 3 126.203 0.087 20 0 ACADHO C1C[NH2+]C[C@@H](NC[C@H]2CCCOC2)C1 43327380 171087657 /nfs/dbraw/zinc/08/76/57/171087657.db2.gz LNUCNASUDRNWLJ-MNOVXSKESA-N 1 3 198.310 0.755 20 0 ACADHO [NH3+]C1CCN(C[C@H]2CCCOC2)CC1 44981985 171091144 /nfs/dbraw/zinc/09/11/44/171091144.db2.gz LFGYGJILAQUAAR-SNVBAGLBSA-N 1 3 198.310 0.836 20 0 ACADHO [NH3+]C1CCN(C[C@@H]2CCCOC2)CC1 44981987 171091572 /nfs/dbraw/zinc/09/15/72/171091572.db2.gz LFGYGJILAQUAAR-JTQLQIEISA-N 1 3 198.310 0.836 20 0 ACADHO C1CNC[C@@H](C[NH2+]CC2CC2)C1 40409415 171104311 /nfs/dbraw/zinc/10/43/11/171104311.db2.gz ZOSNGRWVMGTRHM-JTQLQIEISA-N 1 3 168.284 0.986 20 0 ACADHO C1C[NH2+]C[C@@]2(C1)CCN2 91690557 171134269 /nfs/dbraw/zinc/13/42/69/171134269.db2.gz NGWVMUHZQFHIFX-SSDOTTSWSA-N 1 3 126.203 0.102 20 0 ACADHO C[NH+]1CCC2(CC1)C[C@@H](O)CCN2 82393081 171170494 /nfs/dbraw/zinc/17/04/94/171170494.db2.gz NLXUZFOTNOHVRM-VIFPVBQESA-N 1 3 184.283 0.195 20 0 ACADHO C[NH+]1CCC2(CC1)C[C@H](O)CCN2 82393080 171170538 /nfs/dbraw/zinc/17/05/38/171170538.db2.gz NLXUZFOTNOHVRM-SECBINFHSA-N 1 3 184.283 0.195 20 0 ACADHO CC[C@@H]1CCN(CC[NH3+])C1 82839227 171175754 /nfs/dbraw/zinc/17/57/54/171175754.db2.gz ZTGAOTAVNMGEPA-MRVPVSSYSA-N 1 3 142.246 0.677 20 0 ACADHO C1C[NH2+]C[C@@H](N[C@@H]2CCCOCC2)C1 307582072 171179520 /nfs/dbraw/zinc/17/95/20/171179520.db2.gz UDRNAWFPCPURNS-MNOVXSKESA-N 1 3 198.310 0.897 20 0 ACADHO C1C[NH2+]C[C@@H](CNC2CCCC2)OC1 306858864 171214274 /nfs/dbraw/zinc/21/42/74/171214274.db2.gz CLPWDTHFMUZNEE-NSHDSACASA-N 1 3 198.310 0.897 20 0 ACADHO C1C[NH2+]C[C@@H](NCC2CC2)C1 43323732 171217906 /nfs/dbraw/zinc/21/79/06/171217906.db2.gz RIHFFXUUNQISBA-VIFPVBQESA-N 1 3 154.257 0.738 20 0 ACADHO [NH3+]C1CCN(CC[C@@H]2CCCO2)CC1 44510303 171218250 /nfs/dbraw/zinc/21/82/50/171218250.db2.gz XYWCERMSUBXEQK-NSHDSACASA-N 1 3 198.310 0.979 20 0 ACADHO [NH3+]C1CCN(CC[C@H]2CCCO2)CC1 44510302 171218298 /nfs/dbraw/zinc/21/82/98/171218298.db2.gz XYWCERMSUBXEQK-LLVKDONJSA-N 1 3 198.310 0.979 20 0 ACADHO C[C@H]([NH3+])CN1CC[C@@H](C)C1 156537145 344090410 /nfs/dbraw/zinc/09/04/10/344090410.db2.gz JQHMCFYQGIGAFV-SFYZADRCSA-N 1 3 142.246 0.675 20 0 ACADHO COCCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 157213557 344101663 /nfs/dbraw/zinc/10/16/63/344101663.db2.gz DXUWDJKTBQQMMI-PHIMTYICSA-N 1 3 198.310 0.564 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCNC1)[C@H]1CCOC1 158490743 344127557 /nfs/dbraw/zinc/12/75/57/344127557.db2.gz XTBUBSYIAHDFAJ-KXUCPTDWSA-N 1 3 184.283 0.363 20 0 ACADHO C[C@H]([NH3+])[C@H]1CCN([C@@H]2CCOC2)C1 160579196 344170350 /nfs/dbraw/zinc/17/03/50/344170350.db2.gz MVZDJONQRLHHEO-LPEHRKFASA-N 1 3 184.283 0.444 20 0 ACADHO C[C@H]([NH3+])[C@@H]1CCN([C@@H]2CCOC2)C1 160578964 344170356 /nfs/dbraw/zinc/17/03/56/344170356.db2.gz MVZDJONQRLHHEO-IVZWLZJFSA-N 1 3 184.283 0.444 20 0 ACADHO CO[C@H](C)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 164051177 344235710 /nfs/dbraw/zinc/23/57/10/344235710.db2.gz ZXJUUFGFQKFGSK-BBBLOLIVSA-N 1 3 184.283 0.173 20 0 ACADHO OC[C@@H]1CCC[N@H+]1C[C@@H]1CCCNC1 226840731 344515337 /nfs/dbraw/zinc/51/53/37/344515337.db2.gz MFYCMPSQAKMWBG-MNOVXSKESA-N 1 3 198.310 0.443 20 0 ACADHO CN1CCC[C@H]2C[N@H+](CCO)CC[C@H]21 227342813 344529329 /nfs/dbraw/zinc/52/93/29/344529329.db2.gz FXAIBQFFOASGAE-WDEREUQCSA-N 1 3 198.310 0.395 20 0 ACADHO CN1CCC[C@H]2C[N@@H+](CCO)CC[C@H]21 227342813 344529330 /nfs/dbraw/zinc/52/93/30/344529330.db2.gz FXAIBQFFOASGAE-WDEREUQCSA-N 1 3 198.310 0.395 20 0 ACADHO CN1CCC[C@@H]2C[N@H+](CCO)CC[C@H]21 227342807 344529353 /nfs/dbraw/zinc/52/93/53/344529353.db2.gz FXAIBQFFOASGAE-GHMZBOCLSA-N 1 3 198.310 0.395 20 0 ACADHO CN1CCC[C@@H]2C[N@@H+](CCO)CC[C@H]21 227342807 344529354 /nfs/dbraw/zinc/52/93/54/344529354.db2.gz FXAIBQFFOASGAE-GHMZBOCLSA-N 1 3 198.310 0.395 20 0 ACADHO C[C@H](O)[C@@H](C)[N@@H+]1CC[C@@H](CN)C1 227484693 344531625 /nfs/dbraw/zinc/53/16/25/344531625.db2.gz RNKGQVIUMKBGPM-VGMNWLOBSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)[C@@H](C)[N@H+]1CC[C@@H](CN)C1 227484693 344531626 /nfs/dbraw/zinc/53/16/26/344531626.db2.gz RNKGQVIUMKBGPM-VGMNWLOBSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)CN1CC[C@@H](C)[C@@H](C[NH3+])C1 229085620 344581473 /nfs/dbraw/zinc/58/14/73/344581473.db2.gz CRKVOTPTAUSLBV-UTLUCORTSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H](O)C[N@@H+]1CC[C@@H](C)[C@@H](CN)C1 229085620 344581474 /nfs/dbraw/zinc/58/14/74/344581474.db2.gz CRKVOTPTAUSLBV-UTLUCORTSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H](O)C[N@H+]1CC[C@@H](C)[C@@H](CN)C1 229085620 344581475 /nfs/dbraw/zinc/58/14/75/344581475.db2.gz CRKVOTPTAUSLBV-UTLUCORTSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CCNC1 230507095 344637098 /nfs/dbraw/zinc/63/70/98/344637098.db2.gz SVSFCCCVJXATPE-BBBLOLIVSA-N 1 3 184.283 0.363 20 0 ACADHO CO[C@H]1CCN(C[C@@H]2CCC[NH2+]C2)C1 234879230 344730227 /nfs/dbraw/zinc/73/02/27/344730227.db2.gz FSEGRQOIIOCVOL-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H](O)C[N@@H+]1CCCC[C@H]1[C@H](C)N 235488907 344751648 /nfs/dbraw/zinc/75/16/48/344751648.db2.gz OVUDETBHGCFJCG-GUBZILKMSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](O)CN1CC[C@H]([NH3+])C[C@@H]1C 235567133 344756021 /nfs/dbraw/zinc/75/60/21/344756021.db2.gz MAMPVJSKPRKZGQ-CIUDSAMLSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@H](O)CN1CC[C@H](C)[C@@H](C[NH3+])C1 235566995 344756026 /nfs/dbraw/zinc/75/60/26/344756026.db2.gz CRKVOTPTAUSLBV-GUBZILKMSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H](O)C[N@@H+]1CC[C@H](C)[C@@H](CN)C1 235566995 344756027 /nfs/dbraw/zinc/75/60/27/344756027.db2.gz CRKVOTPTAUSLBV-GUBZILKMSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H](O)C[N@H+]1CC[C@H](C)[C@@H](CN)C1 235566995 344756028 /nfs/dbraw/zinc/75/60/28/344756028.db2.gz CRKVOTPTAUSLBV-GUBZILKMSA-N 1 3 186.299 0.284 20 0 ACADHO N[C@@H]1Cc2ccccc2[C@H]1C[NH3+] 238567624 344813276 /nfs/dbraw/zinc/81/32/76/344813276.db2.gz JPBZVPPPCVJKDA-NXEZZACHSA-N 1 3 162.236 0.612 20 0 ACADHO [NH3+][C@@H]1CCN(CC2CC=CC2)C1 238571837 344813363 /nfs/dbraw/zinc/81/33/63/344813363.db2.gz HUHZZNVYRCLNMY-SNVBAGLBSA-N 1 3 166.268 0.986 20 0 ACADHO NC[C@H]1c2ccccc2C[C@H]1[NH3+] 238568576 344813399 /nfs/dbraw/zinc/81/33/99/344813399.db2.gz JPBZVPPPCVJKDA-VHSXEESVSA-N 1 3 162.236 0.612 20 0 ACADHO N[C@@H]1Cc2ccccc2[C@@H]1C[NH3+] 238568576 344813400 /nfs/dbraw/zinc/81/34/00/344813400.db2.gz JPBZVPPPCVJKDA-VHSXEESVSA-N 1 3 162.236 0.612 20 0 ACADHO [NH3+][C@@H]1CNCC[C@@H]1C(F)(F)F 238642837 344816686 /nfs/dbraw/zinc/81/66/86/344816686.db2.gz RJMOXFHTFYLVDM-CRCLSJGQSA-N 1 3 168.162 0.486 20 0 ACADHO [NH3+][C@@H]1CNCC[C@H]1C(F)(F)F 238642906 344816759 /nfs/dbraw/zinc/81/67/59/344816759.db2.gz RJMOXFHTFYLVDM-RFZPGFLSSA-N 1 3 168.162 0.486 20 0 ACADHO [NH3+][C@H]1CCN(CC2CC=CC2)C1 238686597 344819061 /nfs/dbraw/zinc/81/90/61/344819061.db2.gz HUHZZNVYRCLNMY-JTQLQIEISA-N 1 3 166.268 0.986 20 0 ACADHO CC(C)N1CC[C@H]2C[NH2+]C[C@H]2C1 250526264 344835969 /nfs/dbraw/zinc/83/59/69/344835969.db2.gz VFACUJVXVQQVOT-UWVGGRQHSA-N 1 3 168.284 0.936 20 0 ACADHO NC[C@@H]1CC[N@H+](C[C@H]2CCOC2)C1 250834706 344841941 /nfs/dbraw/zinc/84/19/41/344841941.db2.gz KKLRHKOVWQYZAL-VHSXEESVSA-N 1 3 184.283 0.304 20 0 ACADHO NC[C@@H]1CC[N@@H+](C[C@H]2CCOC2)C1 250834706 344841942 /nfs/dbraw/zinc/84/19/42/344841942.db2.gz KKLRHKOVWQYZAL-VHSXEESVSA-N 1 3 184.283 0.304 20 0 ACADHO [NH3+]C[C@@H]1CCN(C[C@H]2CCCCO2)C1 250823437 344841981 /nfs/dbraw/zinc/84/19/81/344841981.db2.gz GTNRINPZPQLIAD-WDEREUQCSA-N 1 3 198.310 0.836 20 0 ACADHO NC[C@H]1CC[N@H+](C[C@H]2CCOC2)C1 250834705 344841992 /nfs/dbraw/zinc/84/19/92/344841992.db2.gz KKLRHKOVWQYZAL-NXEZZACHSA-N 1 3 184.283 0.304 20 0 ACADHO NC[C@H]1CC[N@@H+](C[C@H]2CCOC2)C1 250834705 344841993 /nfs/dbraw/zinc/84/19/93/344841993.db2.gz KKLRHKOVWQYZAL-NXEZZACHSA-N 1 3 184.283 0.304 20 0 ACADHO [NH3+]C[C@@H]1CCCN([C@H]2CCOC2)C1 251099149 344847052 /nfs/dbraw/zinc/84/70/52/344847052.db2.gz JQLJRGNBYYRNPN-UWVGGRQHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@H](O)CN1CC[C@H]([NH3+])C[C@H]1C 252687684 344908344 /nfs/dbraw/zinc/90/83/44/344908344.db2.gz MAMPVJSKPRKZGQ-VGMNWLOBSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@H]1C[N@H+](CC(C)(C)N)CC[C@H]1O 306174531 345065355 /nfs/dbraw/zinc/06/53/55/345065355.db2.gz BTGHRNUPIIYTMP-DTWKUNHWSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@H]1C[N@H+](CC(C)(C)N)C[C@H]1O 306463764 345324158 /nfs/dbraw/zinc/32/41/58/345324158.db2.gz ISIKTDVAYSXDQC-DTWKUNHWSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@H]1C[N@@H+](CC(C)(C)N)C[C@H]1O 306463764 345324159 /nfs/dbraw/zinc/32/41/59/345324159.db2.gz ISIKTDVAYSXDQC-DTWKUNHWSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@@H]1C[N@H+](CC(C)(C)N)C[C@@H]1O 306463762 345324200 /nfs/dbraw/zinc/32/42/00/345324200.db2.gz ISIKTDVAYSXDQC-BDAKNGLRSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@@H]1C[N@@H+](CC(C)(C)N)C[C@@H]1O 306463762 345324201 /nfs/dbraw/zinc/32/42/01/345324201.db2.gz ISIKTDVAYSXDQC-BDAKNGLRSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H](O)CN1CC[C@]2(CC[N@H+](C)C2)C1 306638250 345505974 /nfs/dbraw/zinc/50/59/74/345505974.db2.gz BTNSPNWLRKFBLT-QWRGUYRKSA-N 1 3 198.310 0.395 20 0 ACADHO C[C@H](O)CN1CC[C@]2(CC[N@@H+](C)C2)C1 306638250 345505975 /nfs/dbraw/zinc/50/59/75/345505975.db2.gz BTNSPNWLRKFBLT-QWRGUYRKSA-N 1 3 198.310 0.395 20 0 ACADHO C[C@@H]1C[C@H]1CN1C[C@@H]2C[NH2+]C[C@@H]2C1 306651039 345518614 /nfs/dbraw/zinc/51/86/14/345518614.db2.gz FWHXFGRODPDBNA-YTWAJWBKSA-N 1 3 180.295 0.794 20 0 ACADHO C[C@@H](O)C[N@@H+]1CC[C@](C)(CN)C1 307342676 345983197 /nfs/dbraw/zinc/98/31/97/345983197.db2.gz WBFWHVJTBIQRBM-RKDXNWHRSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@@H](O)C[N@H+]1CC[C@](C)(CN)C1 307342676 345983198 /nfs/dbraw/zinc/98/31/98/345983198.db2.gz WBFWHVJTBIQRBM-RKDXNWHRSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@@H](O)CN1CC[C@](C)(C[NH3+])C1 307342676 345983199 /nfs/dbraw/zinc/98/31/99/345983199.db2.gz WBFWHVJTBIQRBM-RKDXNWHRSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@@H](O)C[N@@H+]1CC[C@@](C)(CN)C1 307342673 345983205 /nfs/dbraw/zinc/98/32/05/345983205.db2.gz WBFWHVJTBIQRBM-BDAKNGLRSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@@H](O)C[N@H+]1CC[C@@](C)(CN)C1 307342673 345983206 /nfs/dbraw/zinc/98/32/06/345983206.db2.gz WBFWHVJTBIQRBM-BDAKNGLRSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@@H](O)CN1CC[C@@](C)(C[NH3+])C1 307342673 345983207 /nfs/dbraw/zinc/98/32/07/345983207.db2.gz WBFWHVJTBIQRBM-BDAKNGLRSA-N 1 3 172.272 0.038 20 0 ACADHO CCCN1C[C@@H]([NH3+])C[C@H]1C 307514688 346085205 /nfs/dbraw/zinc/08/52/05/346085205.db2.gz RNHSDWXOZZVNQN-SFYZADRCSA-N 1 3 142.246 0.818 20 0 ACADHO CCCN1C[C@H]([NH3+])C[C@H]1C 307514685 346085231 /nfs/dbraw/zinc/08/52/31/346085231.db2.gz RNHSDWXOZZVNQN-HTQZYQBOSA-N 1 3 142.246 0.818 20 0 ACADHO CCCN1C[C@@H]([NH3+])C[C@@H]1C 307514689 346085239 /nfs/dbraw/zinc/08/52/39/346085239.db2.gz RNHSDWXOZZVNQN-YUMQZZPRSA-N 1 3 142.246 0.818 20 0 ACADHO C[C@H](N)C[N@@H+]1CC[C@]2(CCOC2)C1 307709673 346196579 /nfs/dbraw/zinc/19/65/79/346196579.db2.gz NCTZZAAOVOQBKV-UWVGGRQHSA-N 1 3 184.283 0.446 20 0 ACADHO CN1CCC[C@@H]1CC[N@@H+]1CC[C@H](O)C1 334145654 346327229 /nfs/dbraw/zinc/32/72/29/346327229.db2.gz MNBCYBRQTJWNSA-MNOVXSKESA-N 1 3 198.310 0.537 20 0 ACADHO C[C@H]1CCC[C@@H]1[NH2+]CC1CNC1 335551984 346404725 /nfs/dbraw/zinc/40/47/25/346404725.db2.gz NAVPKCNXCJMTFL-WPRPVWTQSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@H]1CCC[C@H]1[NH2+]CC1CNC1 335551983 346404737 /nfs/dbraw/zinc/40/47/37/346404737.db2.gz NAVPKCNXCJMTFL-WCBMZHEXSA-N 1 3 168.284 0.984 20 0 ACADHO C[NH2+]CCCN1CCN(C)CC1(C)C 621776122 347233089 /nfs/dbraw/zinc/23/30/89/347233089.db2.gz CMKPPYWPMLZKBC-UHFFFAOYSA-N 1 3 199.342 0.622 20 0 ACADHO CN1CCC[C@@H]1CN[C@H]1CCC[C@@H]1[NH3+] 629519347 347345438 /nfs/dbraw/zinc/34/54/38/347345438.db2.gz PFOFFWXGKDTJKM-VWYCJHECSA-N 1 3 197.326 0.550 20 0 ACADHO C[C@@H]1C[C@H]1CNC1(CO)CC[NH2+]CC1 629546087 347348070 /nfs/dbraw/zinc/34/80/70/347348070.db2.gz OEQBSVCWXJDNSN-ZJUUUORDSA-N 1 3 198.310 0.347 20 0 ACADHO C[C@@H](CC[NH3+])NCc1ccn(C)c1 629647766 347352995 /nfs/dbraw/zinc/35/29/95/347352995.db2.gz IHMGAAWAISUZGR-VIFPVBQESA-N 1 3 181.283 0.852 20 0 ACADHO C[C@@H]1C[N@H+](CC(C)(C)O)C[C@@H]1CN 631837024 347389245 /nfs/dbraw/zinc/38/92/45/347389245.db2.gz LTFFYTPAZWVNAO-BDAKNGLRSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@@H]1C[N@@H+](CC(C)(C)O)C[C@@H]1CN 631837024 347389246 /nfs/dbraw/zinc/38/92/46/347389246.db2.gz LTFFYTPAZWVNAO-BDAKNGLRSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@@H]1C[N@H+](C[C@H]2CCOC2)C[C@H]1CN 631838136 347390307 /nfs/dbraw/zinc/39/03/07/347390307.db2.gz JJJIQODSEBARRU-GMTAPVOTSA-N 1 3 198.310 0.550 20 0 ACADHO C[C@@H]1CN(CC2CC2)C[C@H]1[NH3+] 300047435 351894970 /nfs/dbraw/zinc/89/49/70/351894970.db2.gz DNEUKUDICURRHM-VXNVDRBHSA-N 1 3 154.257 0.675 20 0 ACADHO C[C@@H](CN(C)C)N[C@@H](C)[C@@H]1CCC[NH2+]1 643489231 352964557 /nfs/dbraw/zinc/96/45/57/352964557.db2.gz GATUSHIICOBQSL-DCAQKATOSA-N 1 3 199.342 0.667 20 0 ACADHO C[NH2+]CCCN[C@@H](C)[C@H]1CCCO1 643498531 352971927 /nfs/dbraw/zinc/97/19/27/352971927.db2.gz RCYMKVOJILBOCK-VHSXEESVSA-N 1 3 186.299 0.753 20 0 ACADHO CNCCC[NH2+][C@@H](C)[C@H]1CCCO1 643498531 352971928 /nfs/dbraw/zinc/97/19/28/352971928.db2.gz RCYMKVOJILBOCK-VHSXEESVSA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]CCCN[C@@H]1C[C@@H](C)O[C@H]1C 643498631 352971930 /nfs/dbraw/zinc/97/19/30/352971930.db2.gz OCMMQVVUJFKHAL-KXUCPTDWSA-N 1 3 186.299 0.751 20 0 ACADHO C[NH2+]CCCN[C@H](C)[C@@H](C)OC 643498398 352971947 /nfs/dbraw/zinc/97/19/47/352971947.db2.gz VCCATQLTOBMONH-RKDXNWHRSA-N 1 3 174.288 0.609 20 0 ACADHO CNCCC[NH2+][C@H](C)[C@@H](C)OC 643498398 352971948 /nfs/dbraw/zinc/97/19/48/352971948.db2.gz VCCATQLTOBMONH-RKDXNWHRSA-N 1 3 174.288 0.609 20 0 ACADHO C[NH2+]CCCN[C@@H](C)[C@@H]1CCCO1 643498530 352971968 /nfs/dbraw/zinc/97/19/68/352971968.db2.gz RCYMKVOJILBOCK-UWVGGRQHSA-N 1 3 186.299 0.753 20 0 ACADHO CNCCC[NH2+][C@@H](C)[C@@H]1CCCO1 643498530 352971969 /nfs/dbraw/zinc/97/19/69/352971969.db2.gz RCYMKVOJILBOCK-UWVGGRQHSA-N 1 3 186.299 0.753 20 0 ACADHO CNCCC[NH2+][C@H](C)[C@@H]1CCCO1 643498532 352972090 /nfs/dbraw/zinc/97/20/90/352972090.db2.gz RCYMKVOJILBOCK-ZJUUUORDSA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]CCCN[C@@H]1C[C@@H](C)O[C@@H]1C 643498633 352973016 /nfs/dbraw/zinc/97/30/16/352973016.db2.gz OCMMQVVUJFKHAL-OPRDCNLKSA-N 1 3 186.299 0.751 20 0 ACADHO C[NH2+]CCN[C@@H]1CN(C2CC2)C[C@H]1C 643504483 352975940 /nfs/dbraw/zinc/97/59/40/352975940.db2.gz WXGJMIWTQTZNCX-MWLCHTKSSA-N 1 3 197.326 0.278 20 0 ACADHO C[C@H](NC[C@@H]1C[NH2+]CCCO1)C1CC1 643542341 353003872 /nfs/dbraw/zinc/00/38/72/353003872.db2.gz OZUSMPXMUHEWHX-ONGXEEELSA-N 1 3 198.310 0.753 20 0 ACADHO CNC[C@@](C)(O)C[N@H+]1CCC[C@@H]1C 652338047 409353671 /nfs/dbraw/zinc/35/36/71/409353671.db2.gz YOQRADYLHVKWPT-VHSXEESVSA-N 1 3 186.299 0.441 20 0 ACADHO C[C@H](O)CNC[C@@H]1CC[N@@H+](C2CC2)C1 37904446 409340107 /nfs/dbraw/zinc/34/01/07/409340107.db2.gz PUKMAMRNQHRGSQ-UWVGGRQHSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@@H]([NH3+])C[C@@H](C)NCC12CC(CO1)C2 530217362 325666059 /nfs/dbraw/zinc/66/60/59/325666059.db2.gz AZUMZPFSIQEUAJ-NKVNRFPTSA-N 1 3 198.310 0.881 20 0 ACADHO CN(CCC[NH3+])CCc1ccncc1 4226738 342988803 /nfs/dbraw/zinc/98/88/03/342988803.db2.gz CBMRCRJFSQPKNV-UHFFFAOYSA-N 1 3 193.294 0.905 20 0 ACADHO C[C@H]1CN(CC2CC[NH2+]CC2)CCO1 19471969 343055468 /nfs/dbraw/zinc/05/54/68/343055468.db2.gz JQTZMNYEVFZYSZ-JTQLQIEISA-N 1 3 198.310 0.707 20 0 ACADHO CC(C)[NH2+]CC1(O)CCN(C)CC1 32007930 343096536 /nfs/dbraw/zinc/09/65/36/343096536.db2.gz NCGQJBRDXBQGNZ-UHFFFAOYSA-N 1 3 186.299 0.441 20 0 ACADHO C[C@H]([NH3+])C(C)(C)N 34257474 343114861 /nfs/dbraw/zinc/11/48/61/343114861.db2.gz MIKNSPXOIZYKIT-BYPYZUCNSA-N 1 3 102.181 0.071 20 0 ACADHO C[C@H]1C[NH2+]C[C@H](C)C1N 34370905 343117940 /nfs/dbraw/zinc/11/79/40/343117940.db2.gz XJSUUJDMFDMIGK-WDSKDSINSA-N 1 3 128.219 0.189 20 0 ACADHO C[C@H]1CNC[C@H](C)C1[NH3+] 34370905 343117942 /nfs/dbraw/zinc/11/79/42/343117942.db2.gz XJSUUJDMFDMIGK-WDSKDSINSA-N 1 3 128.219 0.189 20 0 ACADHO CC(C)N1CCN(C[C@H](C)[NH3+])CC1 36170995 343141238 /nfs/dbraw/zinc/14/12/38/343141238.db2.gz YODFBLTZXZNUOE-JTQLQIEISA-N 1 3 185.315 0.360 20 0 ACADHO CC(C)N1CCN(C[C@@H](C)[NH3+])CC1 36170994 343141267 /nfs/dbraw/zinc/14/12/67/343141267.db2.gz YODFBLTZXZNUOE-SNVBAGLBSA-N 1 3 185.315 0.360 20 0 ACADHO CN1CCC[C@@]1(C)C[NH3+] 36518881 343146827 /nfs/dbraw/zinc/14/68/27/343146827.db2.gz BEGAGOQBISEITR-ZETCQYMHSA-N 1 3 128.219 0.429 20 0 ACADHO CN1CCC[C@]1(C)C[NH3+] 36518879 343146903 /nfs/dbraw/zinc/14/69/03/343146903.db2.gz BEGAGOQBISEITR-SSDOTTSWSA-N 1 3 128.219 0.429 20 0 ACADHO CC[C@H](O)C[N@@H+]1CCCNCC1 37688249 343174205 /nfs/dbraw/zinc/17/42/05/343174205.db2.gz DJMJYPMGINYIIO-VIFPVBQESA-N 1 3 172.272 0.053 20 0 ACADHO CC[C@H](O)C[N@H+]1CCCNCC1 37688249 343174208 /nfs/dbraw/zinc/17/42/08/343174208.db2.gz DJMJYPMGINYIIO-VIFPVBQESA-N 1 3 172.272 0.053 20 0 ACADHO CCN1CCC(C)([NH3+])CC1 37717062 343176713 /nfs/dbraw/zinc/17/67/13/343176713.db2.gz ZVRZABLLSMZMOH-UHFFFAOYSA-N 1 3 142.246 0.820 20 0 ACADHO C[C@H]1CCC[N@@H+]1CCN1CCNCC1 37911243 343180360 /nfs/dbraw/zinc/18/03/60/343180360.db2.gz QBTHTPXBGUDRRR-NSHDSACASA-N 1 3 197.326 0.376 20 0 ACADHO C[C@H]1CCC[N@H+]1CCN1CCNCC1 37911243 343180362 /nfs/dbraw/zinc/18/03/62/343180362.db2.gz QBTHTPXBGUDRRR-NSHDSACASA-N 1 3 197.326 0.376 20 0 ACADHO CNCC1([NH3+])CCCC1 40409178 343217736 /nfs/dbraw/zinc/21/77/36/343217736.db2.gz ROTGIOILURTPEX-UHFFFAOYSA-N 1 3 128.219 0.477 20 0 ACADHO C[C@H]([NH3+])CNC1CC1 40408318 343217949 /nfs/dbraw/zinc/21/79/49/343217949.db2.gz ZVYNOWJWZZUJGV-YFKPBYRVSA-N 1 3 114.192 0.086 20 0 ACADHO C[C@H]1CC[N@H+](CCCN)C1 40717019 343221621 /nfs/dbraw/zinc/22/16/21/343221621.db2.gz IPHJNMHOLSTWLX-QMMMGPOBSA-N 1 3 142.246 0.677 20 0 ACADHO C[C@H]1CC[N@@H+](CCCN)C1 40717019 343221623 /nfs/dbraw/zinc/22/16/23/343221623.db2.gz IPHJNMHOLSTWLX-QMMMGPOBSA-N 1 3 142.246 0.677 20 0 ACADHO CN1CCCN(CC(C)(C)[NH3+])CC1 40925834 343224016 /nfs/dbraw/zinc/22/40/16/343224016.db2.gz BAOJZAPJLVEOGB-UHFFFAOYSA-N 1 3 185.315 0.361 20 0 ACADHO CC(C)N1CCN(CC(C)(C)[NH3+])CC1 40925991 343224021 /nfs/dbraw/zinc/22/40/21/343224021.db2.gz DBAQZEKQDZWEBO-UHFFFAOYSA-N 1 3 199.342 0.750 20 0 ACADHO C[N@H+](CC(C)(C)N)C1CC1 40925866 343224292 /nfs/dbraw/zinc/22/42/92/343224292.db2.gz XXQIMEYBHUGFHU-UHFFFAOYSA-N 1 3 142.246 0.818 20 0 ACADHO C[N@@H+](CC(C)(C)N)C1CC1 40925866 343224295 /nfs/dbraw/zinc/22/42/95/343224295.db2.gz XXQIMEYBHUGFHU-UHFFFAOYSA-N 1 3 142.246 0.818 20 0 ACADHO CN(C[C@@H]1CCOC1)C1CC[NH2+]CC1 41046046 343226634 /nfs/dbraw/zinc/22/66/34/343226634.db2.gz JPTFWORAIDNOEE-JTQLQIEISA-N 1 3 198.310 0.707 20 0 ACADHO CN(C[C@H]1CCOC1)C1CC[NH2+]CC1 41046047 343226776 /nfs/dbraw/zinc/22/67/76/343226776.db2.gz JPTFWORAIDNOEE-SNVBAGLBSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H]1CCN(C[C@@H](C)[NH3+])C1 41066916 343230496 /nfs/dbraw/zinc/23/04/96/343230496.db2.gz JQHMCFYQGIGAFV-JGVFFNPUSA-N 1 3 142.246 0.675 20 0 ACADHO C[C@H]1CC[N@H+](CCN2CCNCC2)C1 42278935 343239484 /nfs/dbraw/zinc/23/94/84/343239484.db2.gz ZDVBGVVCMDGVQJ-NSHDSACASA-N 1 3 197.326 0.233 20 0 ACADHO C[C@H]1CC[N@@H+](CCN2CCNCC2)C1 42278935 343239487 /nfs/dbraw/zinc/23/94/87/343239487.db2.gz ZDVBGVVCMDGVQJ-NSHDSACASA-N 1 3 197.326 0.233 20 0 ACADHO CC[NH+]1CCC(N(C)CCO)CC1 42681156 343248374 /nfs/dbraw/zinc/24/83/74/343248374.db2.gz JQRWNJFELJFEJS-UHFFFAOYSA-N 1 3 186.299 0.395 20 0 ACADHO C[C@H](N)C(=O)Nc1cccc(C[NH3+])c1 50285683 343281045 /nfs/dbraw/zinc/28/10/45/343281045.db2.gz URTPFNOXFKBTAU-ZETCQYMHSA-N 1 3 193.250 0.431 20 0 ACADHO CC[C@H](N)C(=O)NC1CCC([NH3+])CC1 51694895 343292156 /nfs/dbraw/zinc/29/21/56/343292156.db2.gz FPFYOLRCFYXNSE-HACHORDNSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@@H](N)C(=O)NC1CCC([NH3+])CC1 51694897 343292187 /nfs/dbraw/zinc/29/21/87/343292187.db2.gz FPFYOLRCFYXNSE-AMDVSUOASA-N 1 3 199.298 0.110 20 0 ACADHO CCCN1CCN([C@H]2CC[NH2+]C2)CC1 51782931 343293057 /nfs/dbraw/zinc/29/30/57/343293057.db2.gz SVNRFWFRTFOJAM-NSHDSACASA-N 1 3 197.326 0.376 20 0 ACADHO CCCN1CCN([C@@H]2CC[NH2+]C2)CC1 51782929 343293177 /nfs/dbraw/zinc/29/31/77/343293177.db2.gz SVNRFWFRTFOJAM-LLVKDONJSA-N 1 3 197.326 0.376 20 0 ACADHO CNC(=[NH2+])NC[C@H]1CCCN(C)C1 52035710 343298186 /nfs/dbraw/zinc/29/81/86/343298186.db2.gz HHWFNFMITVHSTH-MRVPVSSYSA-N 1 3 184.287 0.072 20 0 ACADHO C[C@H](CNC(N)=[NH2+])N1CCCCC1 52020054 343298193 /nfs/dbraw/zinc/29/81/93/343298193.db2.gz FQUKAOHDDPKKHD-MRVPVSSYSA-N 1 3 184.287 0.344 20 0 ACADHO CC(C)NC(=[NH2+])NC[C@@H]1CCN(C)C1 52042198 343299128 /nfs/dbraw/zinc/29/91/28/343299128.db2.gz PNFRMAOGIHFJLE-VIFPVBQESA-N 1 3 198.314 0.460 20 0 ACADHO CC(C)NC(=[NH2+])NC[C@H]1CCN(C)C1 52042199 343299262 /nfs/dbraw/zinc/29/92/62/343299262.db2.gz PNFRMAOGIHFJLE-SECBINFHSA-N 1 3 198.314 0.460 20 0 ACADHO CN(C)CC(C)(C)CNC(N)=[NH2+] 53278613 343314028 /nfs/dbraw/zinc/31/40/28/343314028.db2.gz WPUBIUHYLHINGD-UHFFFAOYSA-N 1 3 172.276 0.057 20 0 ACADHO C[NH2+]CCN[C@@H](C)C1CC1 53387839 343314447 /nfs/dbraw/zinc/31/44/47/343314447.db2.gz KCOQVBFXLPTHBI-ZETCQYMHSA-N 1 3 142.246 0.594 20 0 ACADHO C[NH2+]CCN[C@H](C)C1CC1 53387841 343314528 /nfs/dbraw/zinc/31/45/28/343314528.db2.gz KCOQVBFXLPTHBI-SSDOTTSWSA-N 1 3 142.246 0.594 20 0 ACADHO [NH3+]CCCN1CCC(CCO)CC1 59339979 343344019 /nfs/dbraw/zinc/34/40/19/343344019.db2.gz GKVINAFHJXHVDS-UHFFFAOYSA-N 1 3 186.299 0.430 20 0 ACADHO C[NH2+]CC(C)(C)CN 60080455 343350564 /nfs/dbraw/zinc/35/05/64/343350564.db2.gz RHVOQYGAPIWRIQ-UHFFFAOYSA-N 1 3 116.208 0.191 20 0 in-vitro ACADHO C[C@@H]1C[C@H](N)CC[N@@H+]1C[C@@H]1CCOC1 61146791 343354914 /nfs/dbraw/zinc/35/49/14/343354914.db2.gz WXGRUSPLFGOHNL-OUAUKWLOSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@H](N)CC[N@H+]1C[C@@H]1CCOC1 61146791 343354917 /nfs/dbraw/zinc/35/49/17/343354917.db2.gz WXGRUSPLFGOHNL-OUAUKWLOSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@H]([NH3+])CCN1C[C@@H]1CCOC1 61146791 343354919 /nfs/dbraw/zinc/35/49/19/343354919.db2.gz WXGRUSPLFGOHNL-OUAUKWLOSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@@H](N)CC[N@@H+]1C[C@@H]1CCOC1 61146793 343355106 /nfs/dbraw/zinc/35/51/06/343355106.db2.gz WXGRUSPLFGOHNL-VWYCJHECSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@@H](N)CC[N@H+]1C[C@@H]1CCOC1 61146793 343355107 /nfs/dbraw/zinc/35/51/07/343355107.db2.gz WXGRUSPLFGOHNL-VWYCJHECSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@@H]([NH3+])CCN1C[C@@H]1CCOC1 61146793 343355109 /nfs/dbraw/zinc/35/51/09/343355109.db2.gz WXGRUSPLFGOHNL-VWYCJHECSA-N 1 3 198.310 0.835 20 0 ACADHO CN(CC1CCC1)C[C@H](O)C[NH3+] 61455927 343356878 /nfs/dbraw/zinc/35/68/78/343356878.db2.gz BXOJCCUCPPFORC-SECBINFHSA-N 1 3 172.272 0.038 20 0 ACADHO CN(CC1CCC1)C[C@@H](O)C[NH3+] 61455929 343356949 /nfs/dbraw/zinc/35/69/49/343356949.db2.gz BXOJCCUCPPFORC-VIFPVBQESA-N 1 3 172.272 0.038 20 0 ACADHO COCCCN(C)CC(C)(C)C[NH3+] 62035372 343370366 /nfs/dbraw/zinc/37/03/66/343370366.db2.gz YCXMJUGGDKIZIR-UHFFFAOYSA-N 1 3 188.315 0.940 20 0 ACADHO C[C@H](N)[C@@H]1CCCC[N@@H+]1CCO 63195794 343405946 /nfs/dbraw/zinc/40/59/46/343405946.db2.gz UTGCHVIVLBEQDF-IUCAKERBSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@H](N)[C@@H]1CCCC[N@H+]1CCO 63195794 343405948 /nfs/dbraw/zinc/40/59/48/343405948.db2.gz UTGCHVIVLBEQDF-IUCAKERBSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@@H](N)[C@@H]1CCCC[N@@H+]1CCO 63195795 343405970 /nfs/dbraw/zinc/40/59/70/343405970.db2.gz UTGCHVIVLBEQDF-BDAKNGLRSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@@H](N)[C@@H]1CCCC[N@H+]1CCO 63195795 343405972 /nfs/dbraw/zinc/40/59/72/343405972.db2.gz UTGCHVIVLBEQDF-BDAKNGLRSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@@H](N)[C@H]1CCCC[N@@H+]1CCO 63195797 343406011 /nfs/dbraw/zinc/40/60/11/343406011.db2.gz UTGCHVIVLBEQDF-RKDXNWHRSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@@H](N)[C@H]1CCCC[N@H+]1CCO 63195797 343406014 /nfs/dbraw/zinc/40/60/14/343406014.db2.gz UTGCHVIVLBEQDF-RKDXNWHRSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@H](O)C[N@@H+]1CCCC[C@@H]1[C@@H](C)N 63196206 343406126 /nfs/dbraw/zinc/40/61/26/343406126.db2.gz OVUDETBHGCFJCG-IVZWLZJFSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](O)C[N@H+]1CCCC[C@@H]1[C@@H](C)N 63196206 343406129 /nfs/dbraw/zinc/40/61/29/343406129.db2.gz OVUDETBHGCFJCG-IVZWLZJFSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](N)[C@H]1CCCC[N@@H+]1CCO 63195796 343406211 /nfs/dbraw/zinc/40/62/11/343406211.db2.gz UTGCHVIVLBEQDF-DTWKUNHWSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@H](N)[C@H]1CCCC[N@H+]1CCO 63195796 343406213 /nfs/dbraw/zinc/40/62/13/343406213.db2.gz UTGCHVIVLBEQDF-DTWKUNHWSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@@H]1C[C@H](N2CC[C@H]([NH3+])C2)CCO1 69894174 343452457 /nfs/dbraw/zinc/45/24/57/343452457.db2.gz SDONUSQRBCJZST-KXUCPTDWSA-N 1 3 184.283 0.587 20 0 ACADHO C[C@H]1C[NH2+]CC[C@@H]1N(C)C 70024236 343467322 /nfs/dbraw/zinc/46/73/22/343467322.db2.gz FZVOPHDUSUCYND-YUMQZZPRSA-N 1 3 142.246 0.546 20 0 in-vitro ACADHO C[C@H]1CNCC[C@@H]1[NH+](C)C 70024236 343467324 /nfs/dbraw/zinc/46/73/24/343467324.db2.gz FZVOPHDUSUCYND-YUMQZZPRSA-N 1 3 142.246 0.546 20 0 in-vitro ACADHO C[C@H]1C[NH2+]CC[C@H]1N(C)C 70024239 343467566 /nfs/dbraw/zinc/46/75/66/343467566.db2.gz FZVOPHDUSUCYND-JGVFFNPUSA-N 1 3 142.246 0.546 20 0 in-vitro ACADHO C[C@H]1CNCC[C@H]1[NH+](C)C 70024239 343467570 /nfs/dbraw/zinc/46/75/70/343467570.db2.gz FZVOPHDUSUCYND-JGVFFNPUSA-N 1 3 142.246 0.546 20 0 in-vitro ACADHO [NH3+]C[C@@H]1CCCN([C@@H]2CCOC2)C1 70069913 343473941 /nfs/dbraw/zinc/47/39/41/343473941.db2.gz JQLJRGNBYYRNPN-VHSXEESVSA-N 1 3 184.283 0.446 20 0 ACADHO [NH3+]C[C@H]1CCCN([C@@H]2CCOC2)C1 70069912 343473994 /nfs/dbraw/zinc/47/39/94/343473994.db2.gz JQLJRGNBYYRNPN-NXEZZACHSA-N 1 3 184.283 0.446 20 0 ACADHO [NH3+]C[C@@H]1CCN([C@@H]2CCOC2)C1 70533199 343489248 /nfs/dbraw/zinc/48/92/48/343489248.db2.gz LOJKGISZGPLSDB-DTWKUNHWSA-N 1 3 170.256 0.056 20 0 ACADHO [NH3+]C[C@H]1CCN([C@@H]2CCOC2)C1 70533200 343489256 /nfs/dbraw/zinc/48/92/56/343489256.db2.gz LOJKGISZGPLSDB-RKDXNWHRSA-N 1 3 170.256 0.056 20 0 ACADHO CCN(CCC[NH3+])CCC(=O)OC 71048373 343549275 /nfs/dbraw/zinc/54/92/75/343549275.db2.gz VGBCYVDVKFMYAM-UHFFFAOYSA-N 1 3 188.271 0.220 20 0 ACADHO COC(=O)[C@H](C)CN(C)CCC[NH3+] 71048880 343549827 /nfs/dbraw/zinc/54/98/27/343549827.db2.gz YDFMXBODTLTAOL-MRVPVSSYSA-N 1 3 188.271 0.076 20 0 ACADHO COC(=O)[C@@H](C)CN(C)CCC[NH3+] 71048878 343550013 /nfs/dbraw/zinc/55/00/13/343550013.db2.gz YDFMXBODTLTAOL-QMMMGPOBSA-N 1 3 188.271 0.076 20 0 ACADHO CC1C[NH+](C2CCNCC2)C1 75824264 343578252 /nfs/dbraw/zinc/57/82/52/343578252.db2.gz MUQXCHGLMDDJBI-UHFFFAOYSA-N 1 3 154.257 0.690 20 0 ACADHO COC[C@H]1CC[N@@H+](C2CCNCC2)C1 81066173 343592872 /nfs/dbraw/zinc/59/28/72/343592872.db2.gz UIWDJBVVZMROSE-JTQLQIEISA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@H]1CC[N@H+](C2CCNCC2)C1 81066173 343592876 /nfs/dbraw/zinc/59/28/76/343592876.db2.gz UIWDJBVVZMROSE-JTQLQIEISA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@@H]1CC[N@@H+](C2CCNCC2)C1 81066169 343592965 /nfs/dbraw/zinc/59/29/65/343592965.db2.gz UIWDJBVVZMROSE-SNVBAGLBSA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@@H]1CC[N@H+](C2CCNCC2)C1 81066169 343592967 /nfs/dbraw/zinc/59/29/67/343592967.db2.gz UIWDJBVVZMROSE-SNVBAGLBSA-N 1 3 198.310 0.707 20 0 ACADHO N[C@@H]1CC[NH2+][C@H]2CCCC[C@@H]21 82058242 343594793 /nfs/dbraw/zinc/59/47/93/343594793.db2.gz DLBUBZZQHRMYHC-HLTSFMKQSA-N 1 3 154.257 0.866 20 0 ACADHO [NH3+][C@@H]1CCN[C@H]2CCCC[C@@H]21 82058242 343594796 /nfs/dbraw/zinc/59/47/96/343594796.db2.gz DLBUBZZQHRMYHC-HLTSFMKQSA-N 1 3 154.257 0.866 20 0 ACADHO N[C@@H]1CC[NH2+][C@H]2CCCC[C@H]21 82058240 343594897 /nfs/dbraw/zinc/59/48/97/343594897.db2.gz DLBUBZZQHRMYHC-YIZRAAEISA-N 1 3 154.257 0.866 20 0 ACADHO [NH3+][C@@H]1CCN[C@H]2CCCC[C@H]21 82058240 343594899 /nfs/dbraw/zinc/59/48/99/343594899.db2.gz DLBUBZZQHRMYHC-YIZRAAEISA-N 1 3 154.257 0.866 20 0 ACADHO N[C@@H]1CC[NH2+][C@@H]2CCCC[C@@H]12 82058239 343595022 /nfs/dbraw/zinc/59/50/22/343595022.db2.gz DLBUBZZQHRMYHC-DJLDLDEBSA-N 1 3 154.257 0.866 20 0 ACADHO [NH3+][C@@H]1CCN[C@@H]2CCCC[C@@H]12 82058239 343595024 /nfs/dbraw/zinc/59/50/24/343595024.db2.gz DLBUBZZQHRMYHC-DJLDLDEBSA-N 1 3 154.257 0.866 20 0 ACADHO N[C@@H]1CC[NH2+][C@@H]2CCCC[C@H]12 82058241 343595071 /nfs/dbraw/zinc/59/50/71/343595071.db2.gz DLBUBZZQHRMYHC-IWSPIJDZSA-N 1 3 154.257 0.866 20 0 ACADHO [NH3+][C@@H]1CCN[C@@H]2CCCC[C@H]12 82058241 343595073 /nfs/dbraw/zinc/59/50/73/343595073.db2.gz DLBUBZZQHRMYHC-IWSPIJDZSA-N 1 3 154.257 0.866 20 0 ACADHO CN(C)CCC1([NH3+])CC1 82411201 343603222 /nfs/dbraw/zinc/60/32/22/343603222.db2.gz DPSHPOMNJARTJZ-UHFFFAOYSA-N 1 3 128.219 0.429 20 0 ACADHO CN(CC1CCCC1)C[C@@H](O)C[NH3+] 82492146 343605003 /nfs/dbraw/zinc/60/50/03/343605003.db2.gz XRIKHGHUFDYUNF-JTQLQIEISA-N 1 3 186.299 0.428 20 0 ACADHO CN(CC1CCCC1)C[C@H](O)C[NH3+] 82492144 343605101 /nfs/dbraw/zinc/60/51/01/343605101.db2.gz XRIKHGHUFDYUNF-SNVBAGLBSA-N 1 3 186.299 0.428 20 0 ACADHO C[C@H]1C[NH2+]C[C@H]1CNC1CC1 82560531 343606449 /nfs/dbraw/zinc/60/64/49/343606449.db2.gz WMXHCDXOKJTPPA-YUMQZZPRSA-N 1 3 154.257 0.594 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CNC1CC1 82560530 343606468 /nfs/dbraw/zinc/60/64/68/343606468.db2.gz WMXHCDXOKJTPPA-SFYZADRCSA-N 1 3 154.257 0.594 20 0 ACADHO CC(C)[C@@H]1CCN(CC[NH3+])C1 82845728 343613311 /nfs/dbraw/zinc/61/33/11/343613311.db2.gz FDLHDWOXBFKAND-SECBINFHSA-N 1 3 156.273 0.923 20 0 in-vitro ACADHO CC(C)[C@H]1CCN(CC[NH3+])C1 82845734 343613376 /nfs/dbraw/zinc/61/33/76/343613376.db2.gz FDLHDWOXBFKAND-VIFPVBQESA-N 1 3 156.273 0.923 20 0 in-vitro ACADHO CCOCCCN1C[C@H]2C[NH2+]C[C@@H]2C1 83825802 343625018 /nfs/dbraw/zinc/62/50/18/343625018.db2.gz SKVMGEYZSYGKFB-GHMZBOCLSA-N 1 3 198.310 0.564 20 0 ACADHO CCOCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 83825801 343625106 /nfs/dbraw/zinc/62/51/06/343625106.db2.gz SKVMGEYZSYGKFB-PHIMTYICSA-N 1 3 198.310 0.564 20 0 ACADHO C[NH2+][C@@H]1CCC[C@H]1CN 84213858 343631541 /nfs/dbraw/zinc/63/15/41/343631541.db2.gz OYIBFYBOBALVIS-NKWVEPMBSA-N 1 3 128.219 0.333 20 0 ACADHO C[NH2+][C@H]1CCC[C@H]1CN 84213859 343631584 /nfs/dbraw/zinc/63/15/84/343631584.db2.gz OYIBFYBOBALVIS-BQBZGAKWSA-N 1 3 128.219 0.333 20 0 ACADHO C[NH2+][C@@H]1CCCC[C@@H]1CN 84214712 343631664 /nfs/dbraw/zinc/63/16/64/343631664.db2.gz QTTMOEDONWOFKK-HTQZYQBOSA-N 1 3 142.246 0.723 20 0 ACADHO C[NH2+][C@H]1CCCC[C@@H]1CN 84214713 343631716 /nfs/dbraw/zinc/63/17/16/343631716.db2.gz QTTMOEDONWOFKK-SFYZADRCSA-N 1 3 142.246 0.723 20 0 ACADHO C[NH2+][C@@H]1CCCC[C@H]1CN 84214714 343631725 /nfs/dbraw/zinc/63/17/25/343631725.db2.gz QTTMOEDONWOFKK-JGVFFNPUSA-N 1 3 142.246 0.723 20 0 ACADHO C[NH2+][C@H]1CCC[C@@H]1CN 84213857 343631768 /nfs/dbraw/zinc/63/17/68/343631768.db2.gz OYIBFYBOBALVIS-RQJHMYQMSA-N 1 3 128.219 0.333 20 0 ACADHO C[NH2+][C@@H]1CCC[C@@H]1CN 84213856 343631812 /nfs/dbraw/zinc/63/18/12/343631812.db2.gz OYIBFYBOBALVIS-RNFRBKRXSA-N 1 3 128.219 0.333 20 0 ACADHO NC[C@@H]1CCC[C@@H]1[NH2+]C1CC1 84217186 343631977 /nfs/dbraw/zinc/63/19/77/343631977.db2.gz NNQHXEFOWCIOIT-CBAPKCEASA-N 1 3 154.257 0.866 20 0 ACADHO NC[C@H]1CCC[C@H]1[NH2+]C1CC1 84217182 343632191 /nfs/dbraw/zinc/63/21/91/343632191.db2.gz NNQHXEFOWCIOIT-VXNVDRBHSA-N 1 3 154.257 0.866 20 0 ACADHO NC[C@H]1CCC[C@@H]1[NH2+]C1CC1 84217185 343632121 /nfs/dbraw/zinc/63/21/21/343632121.db2.gz NNQHXEFOWCIOIT-APPZFPTMSA-N 1 3 154.257 0.866 20 0 ACADHO NC[C@@H]1CCC[C@H]1[NH2+]C1CC1 84217184 343632256 /nfs/dbraw/zinc/63/22/56/343632256.db2.gz NNQHXEFOWCIOIT-IONNQARKSA-N 1 3 154.257 0.866 20 0 ACADHO C[NH+](C)C1(CCN)CCC1 84327756 343634221 /nfs/dbraw/zinc/63/42/21/343634221.db2.gz KYDNRJCURXCCTO-UHFFFAOYSA-N 1 3 142.246 0.820 20 0 ACADHO CN(C)C1(CC[NH3+])CCC1 84327756 343634222 /nfs/dbraw/zinc/63/42/22/343634222.db2.gz KYDNRJCURXCCTO-UHFFFAOYSA-N 1 3 142.246 0.820 20 0 ACADHO C[NH+](C)C1(CCN)CCOCC1 84338088 343634653 /nfs/dbraw/zinc/63/46/53/343634653.db2.gz VWELCQJXWCXLLL-UHFFFAOYSA-N 1 3 172.272 0.446 20 0 ACADHO CN(C)C1(CC[NH3+])CCOCC1 84338088 343634654 /nfs/dbraw/zinc/63/46/54/343634654.db2.gz VWELCQJXWCXLLL-UHFFFAOYSA-N 1 3 172.272 0.446 20 0 ACADHO C[C@@H]1CN(CC[C@@H]2CC[NH2+]C2)CCO1 84384468 343635741 /nfs/dbraw/zinc/63/57/41/343635741.db2.gz AEPWRUJBMZBOOL-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H]1COCCN1CC[C@@H]1CC[NH2+]C1 84384779 343635939 /nfs/dbraw/zinc/63/59/39/343635939.db2.gz GXHAWGDLQRGMNB-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H]1CN(CC[C@@H]2CC[NH2+]C2)CCO1 84384473 343636003 /nfs/dbraw/zinc/63/60/03/343636003.db2.gz AEPWRUJBMZBOOL-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H]([NH2+][C@H]1CCNC1)C1CC1 86726414 343654122 /nfs/dbraw/zinc/65/41/22/343654122.db2.gz YGLVNTCMZRXSKT-CBAPKCEASA-N 1 3 154.257 0.736 20 0 ACADHO C1CC1CCN1C[C@@H]2C[NH2+]C[C@H]2C1 85283505 343642140 /nfs/dbraw/zinc/64/21/40/343642140.db2.gz SVPLBTOVVIPQBL-QWRGUYRKSA-N 1 3 180.295 0.938 20 0 ACADHO COC[C@H](C)N1C[C@H]2C[NH2+]C[C@@H]2C1 85282207 343642144 /nfs/dbraw/zinc/64/21/44/343642144.db2.gz MOEGMNCSMRRVNO-IVZWLZJFSA-N 1 3 184.283 0.173 20 0 ACADHO COC[C@H](C)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85282205 343642154 /nfs/dbraw/zinc/64/21/54/343642154.db2.gz MOEGMNCSMRRVNO-LPEHRKFASA-N 1 3 184.283 0.173 20 0 ACADHO C1CC1CN1C[C@@H]2C[NH2+]C[C@@H]2C1 85282245 343642161 /nfs/dbraw/zinc/64/21/61/343642161.db2.gz OSOJRBXXAPYBNY-AOOOYVTPSA-N 1 3 166.268 0.548 20 0 ACADHO C1CC(CN2C[C@@H]3C[NH2+]C[C@@H]3C2)C1 85283321 343642189 /nfs/dbraw/zinc/64/21/89/343642189.db2.gz HNBRJSUVZCJINQ-PHIMTYICSA-N 1 3 180.295 0.938 20 0 ACADHO C1CC1CCN1C[C@@H]2C[NH2+]C[C@@H]2C1 85283501 343642196 /nfs/dbraw/zinc/64/21/96/343642196.db2.gz SVPLBTOVVIPQBL-PHIMTYICSA-N 1 3 180.295 0.938 20 0 ACADHO C1CC1CCN1C[C@H]2C[NH2+]C[C@@H]2C1 85283503 343642241 /nfs/dbraw/zinc/64/22/41/343642241.db2.gz SVPLBTOVVIPQBL-GHMZBOCLSA-N 1 3 180.295 0.938 20 0 ACADHO C[C@@H]1C[N@@H+](CCCN)C[C@@H]1C 86008498 343648598 /nfs/dbraw/zinc/64/85/98/343648598.db2.gz DPMZEXAHUKFJAL-DTORHVGOSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@@H]1C[N@H+](CCCN)C[C@@H]1C 86008498 343648600 /nfs/dbraw/zinc/64/86/00/343648600.db2.gz DPMZEXAHUKFJAL-DTORHVGOSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@H]1CN(CC[NH3+])C[C@@H]1C 86008349 343648668 /nfs/dbraw/zinc/64/86/68/343648668.db2.gz KWIXUBQUGJYLIS-YUMQZZPRSA-N 1 3 142.246 0.533 20 0 ACADHO C[C@H]1C[NH+](CCCN)C[C@@H]1C 86008500 343648907 /nfs/dbraw/zinc/64/89/07/343648907.db2.gz DPMZEXAHUKFJAL-IUCAKERBSA-N 1 3 156.273 0.923 20 0 ACADHO CC[C@H](C)[NH2+][C@@H]1CCNC1 86663397 343653359 /nfs/dbraw/zinc/65/33/59/343653359.db2.gz RIXSVOSFHCHSDA-JGVFFNPUSA-N 1 3 142.246 0.736 20 0 ACADHO CC[C@@H](C)[NH2+][C@@H]1CCNC1 86663396 343653438 /nfs/dbraw/zinc/65/34/38/343653438.db2.gz RIXSVOSFHCHSDA-HTQZYQBOSA-N 1 3 142.246 0.736 20 0 ACADHO CC[C@@H](C)[NH2+][C@H]1CCNC1 86663398 343653547 /nfs/dbraw/zinc/65/35/47/343653547.db2.gz RIXSVOSFHCHSDA-SFYZADRCSA-N 1 3 142.246 0.736 20 0 ACADHO CC[C@H](C)[NH2+][C@H]1CCNC1 86663399 343653680 /nfs/dbraw/zinc/65/36/80/343653680.db2.gz RIXSVOSFHCHSDA-YUMQZZPRSA-N 1 3 142.246 0.736 20 0 ACADHO C[C@@H]([NH2+][C@H]1CCNC1)C1CC1 86726416 343653780 /nfs/dbraw/zinc/65/37/80/343653780.db2.gz YGLVNTCMZRXSKT-APPZFPTMSA-N 1 3 154.257 0.736 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCNC1)C1CC1 86726412 343653932 /nfs/dbraw/zinc/65/39/32/343653932.db2.gz YGLVNTCMZRXSKT-VXNVDRBHSA-N 1 3 154.257 0.736 20 0 ACADHO CC(C)C[NH2+][C@@H]1CCNC1 86724294 343653990 /nfs/dbraw/zinc/65/39/90/343653990.db2.gz CCFWUJOLGVQMRO-MRVPVSSYSA-N 1 3 142.246 0.594 20 0 ACADHO CC(C)(C)C[NH2+][C@H]1CCNC1 86729101 343654000 /nfs/dbraw/zinc/65/40/00/343654000.db2.gz VZJZPHPEWOGPDZ-QMMMGPOBSA-N 1 3 156.273 0.984 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCNC1)C1CC1 86726411 343654023 /nfs/dbraw/zinc/65/40/23/343654023.db2.gz YGLVNTCMZRXSKT-IONNQARKSA-N 1 3 154.257 0.736 20 0 ACADHO CC(C)[C@@H](C)[NH2+][C@H]1CCNC1 86725995 343654034 /nfs/dbraw/zinc/65/40/34/343654034.db2.gz WNPCXOXZXODRTH-BDAKNGLRSA-N 1 3 156.273 0.982 20 0 ACADHO C1CCC([NH2+][C@H]2CCNC2)C1 86724320 343654063 /nfs/dbraw/zinc/65/40/63/343654063.db2.gz XTNWPUVCFRKTNZ-VIFPVBQESA-N 1 3 154.257 0.881 20 0 ACADHO C1CCC([NH2+][C@@H]2CCNC2)C1 86724316 343654154 /nfs/dbraw/zinc/65/41/54/343654154.db2.gz XTNWPUVCFRKTNZ-SECBINFHSA-N 1 3 154.257 0.881 20 0 ACADHO CC(C)[C@H](C)[NH2+][C@@H]1CCNC1 86725992 343654169 /nfs/dbraw/zinc/65/41/69/343654169.db2.gz WNPCXOXZXODRTH-DTWKUNHWSA-N 1 3 156.273 0.982 20 0 ACADHO CCN1CCC[C@@H](N[C@@H]2CC[NH2+]C2)C1 86729111 343654177 /nfs/dbraw/zinc/65/41/77/343654177.db2.gz FHFLGFMNRGDBSO-GHMZBOCLSA-N 1 3 197.326 0.422 20 0 ACADHO CC(C)(C)C[NH2+][C@@H]1CCNC1 86729098 343654238 /nfs/dbraw/zinc/65/42/38/343654238.db2.gz VZJZPHPEWOGPDZ-MRVPVSSYSA-N 1 3 156.273 0.984 20 0 ACADHO CC(C)[C@H](C)[NH2+][C@H]1CCNC1 86725997 343654248 /nfs/dbraw/zinc/65/42/48/343654248.db2.gz WNPCXOXZXODRTH-IUCAKERBSA-N 1 3 156.273 0.982 20 0 ACADHO CC(C)[C@@H](C)[NH2+][C@@H]1CCNC1 86725989 343654254 /nfs/dbraw/zinc/65/42/54/343654254.db2.gz WNPCXOXZXODRTH-RKDXNWHRSA-N 1 3 156.273 0.982 20 0 ACADHO CCN1CCC[C@H](N[C@@H]2CC[NH2+]C2)C1 86729109 343654284 /nfs/dbraw/zinc/65/42/84/343654284.db2.gz FHFLGFMNRGDBSO-MNOVXSKESA-N 1 3 197.326 0.422 20 0 ACADHO CN(CC1CCOCC1)C1CC([NH3+])C1 87653563 343662592 /nfs/dbraw/zinc/66/25/92/343662592.db2.gz SESKXABPYVUPTO-UHFFFAOYSA-N 1 3 198.310 0.835 20 0 ACADHO O[C@H]1CCCN(C[C@H]2CCC[NH2+]C2)C1 87647757 343662724 /nfs/dbraw/zinc/66/27/24/343662724.db2.gz OKJLWCXRTNHKAL-QWRGUYRKSA-N 1 3 198.310 0.443 20 0 ACADHO O[C@H]1CCCN(C[C@@H]2CCC[NH2+]C2)C1 87647758 343662825 /nfs/dbraw/zinc/66/28/25/343662825.db2.gz OKJLWCXRTNHKAL-MNOVXSKESA-N 1 3 198.310 0.443 20 0 ACADHO CCCN(C)C1CC([NH3+])C1 87653195 343662877 /nfs/dbraw/zinc/66/28/77/343662877.db2.gz LSUKTLSJXKTPFB-UHFFFAOYSA-N 1 3 142.246 0.818 20 0 ACADHO CCC[N@H+](C)C1CC(N)C1 87653195 343662881 /nfs/dbraw/zinc/66/28/81/343662881.db2.gz LSUKTLSJXKTPFB-UHFFFAOYSA-N 1 3 142.246 0.818 20 0 ACADHO CCC[N@@H+](C)C1CC(N)C1 87653195 343662882 /nfs/dbraw/zinc/66/28/82/343662882.db2.gz LSUKTLSJXKTPFB-UHFFFAOYSA-N 1 3 142.246 0.818 20 0 ACADHO OC[C@H]1CCCN1C[C@H]1CCC[NH2+]C1 87647787 343662985 /nfs/dbraw/zinc/66/29/85/343662985.db2.gz MFYCMPSQAKMWBG-WDEREUQCSA-N 1 3 198.310 0.443 20 0 ACADHO OC[C@H]1CCC[N@@H+]1C[C@H]1CCCNC1 87647787 343662988 /nfs/dbraw/zinc/66/29/88/343662988.db2.gz MFYCMPSQAKMWBG-WDEREUQCSA-N 1 3 198.310 0.443 20 0 ACADHO OC[C@H]1CCC[N@H+]1C[C@H]1CCCNC1 87647787 343662989 /nfs/dbraw/zinc/66/29/89/343662989.db2.gz MFYCMPSQAKMWBG-WDEREUQCSA-N 1 3 198.310 0.443 20 0 ACADHO [NH3+]CC1CCN(CCF)CC1 87774525 343663986 /nfs/dbraw/zinc/66/39/86/343663986.db2.gz LKVQQHAYTDWZSH-UHFFFAOYSA-N 1 3 160.236 0.627 20 0 ACADHO Cc1nc(N)cc(NCC[NH+](C)C)n1 87807368 343664847 /nfs/dbraw/zinc/66/48/47/343664847.db2.gz BVHJIWCSYXGFJF-UHFFFAOYSA-N 1 3 195.270 0.341 20 0 ACADHO FCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 88026423 343666600 /nfs/dbraw/zinc/66/66/00/343666600.db2.gz VTAKDFTVQYKNBP-DTORHVGOSA-N 1 3 172.247 0.497 20 0 ACADHO CN1CCC[C@H]2C[N@H+](CCO)CC[C@@H]21 88091294 343667143 /nfs/dbraw/zinc/66/71/43/343667143.db2.gz FXAIBQFFOASGAE-QWRGUYRKSA-N 1 3 198.310 0.395 20 0 ACADHO CN1CCC[C@H]2C[N@@H+](CCO)CC[C@@H]21 88091294 343667145 /nfs/dbraw/zinc/66/71/45/343667145.db2.gz FXAIBQFFOASGAE-QWRGUYRKSA-N 1 3 198.310 0.395 20 0 ACADHO CN1CCC[C@@H]2C[N@H+](CCO)CC[C@@H]21 88091295 343667428 /nfs/dbraw/zinc/66/74/28/343667428.db2.gz FXAIBQFFOASGAE-MNOVXSKESA-N 1 3 198.310 0.395 20 0 ACADHO CN1CCC[C@@H]2C[N@@H+](CCO)CC[C@@H]21 88091295 343667431 /nfs/dbraw/zinc/66/74/31/343667431.db2.gz FXAIBQFFOASGAE-MNOVXSKESA-N 1 3 198.310 0.395 20 0 ACADHO COCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 88288076 343670008 /nfs/dbraw/zinc/67/00/08/343670008.db2.gz GITYBLMADXICJH-AOOOYVTPSA-N 1 3 184.283 0.174 20 0 ACADHO CC(C)N1C[C@@H]2C[NH2+]C[C@@H]2C1 88287348 343670037 /nfs/dbraw/zinc/67/00/37/343670037.db2.gz HRTNRUHUVWQIOH-DTORHVGOSA-N 1 3 154.257 0.546 20 0 ACADHO C1C[C@@H](CN2C[C@@H]3C[NH2+]C[C@@H]3C2)CO1 88288301 343670336 /nfs/dbraw/zinc/67/03/36/343670336.db2.gz NCYWCYRQEUFRTA-GARJFASQSA-N 1 3 196.294 0.174 20 0 ACADHO C1C[C@H](CN2C[C@H]3C[NH2+]C[C@@H]3C2)CO1 88288314 343670344 /nfs/dbraw/zinc/67/03/44/343670344.db2.gz NCYWCYRQEUFRTA-GMTAPVOTSA-N 1 3 196.294 0.174 20 0 ACADHO CCCCN1C[C@@H]2C[NH2+]C[C@H]2C1 88288322 343670348 /nfs/dbraw/zinc/67/03/48/343670348.db2.gz IYMHQEDXSVWFAF-UWVGGRQHSA-N 1 3 168.284 0.938 20 0 ACADHO C1C[C@H](CN2C[C@@H]3C[NH2+]C[C@@H]3C2)CO1 88288305 343670469 /nfs/dbraw/zinc/67/04/69/343670469.db2.gz NCYWCYRQEUFRTA-MXWKQRLJSA-N 1 3 196.294 0.174 20 0 ACADHO CCCCN1C[C@@H]2C[NH2+]C[C@@H]2C1 88288317 343670516 /nfs/dbraw/zinc/67/05/16/343670516.db2.gz IYMHQEDXSVWFAF-AOOOYVTPSA-N 1 3 168.284 0.938 20 0 ACADHO CCCCN1C[C@H]2C[NH2+]C[C@@H]2C1 88288320 343670538 /nfs/dbraw/zinc/67/05/38/343670538.db2.gz IYMHQEDXSVWFAF-NXEZZACHSA-N 1 3 168.284 0.938 20 0 ACADHO CC[C@H]1CCNC[C@@H]1[NH3+] 95932488 343691110 /nfs/dbraw/zinc/69/11/10/343691110.db2.gz RBCAWQWZZBWZOG-BQBZGAKWSA-N 1 3 128.219 0.333 20 0 ACADHO C[C@H]1OCC[C@H]1NCCC[NH+](C)C 96033471 343693816 /nfs/dbraw/zinc/69/38/16/343693816.db2.gz FBZQYCNCJHAIKU-NXEZZACHSA-N 1 3 186.299 0.705 20 0 ACADHO C[C@H]1OCC[C@@H]1NCCC[NH+](C)C 96033473 343693889 /nfs/dbraw/zinc/69/38/89/343693889.db2.gz FBZQYCNCJHAIKU-ZJUUUORDSA-N 1 3 186.299 0.705 20 0 ACADHO OCC1CCN(C[C@@H]2CC[NH2+]C2)CC1 107141693 343744289 /nfs/dbraw/zinc/74/42/89/343744289.db2.gz PEUJJQDHGNABNY-LLVKDONJSA-N 1 3 198.310 0.300 20 0 ACADHO OCC1CCN(C[C@H]2CC[NH2+]C2)CC1 107141696 343744544 /nfs/dbraw/zinc/74/45/44/343744544.db2.gz PEUJJQDHGNABNY-NSHDSACASA-N 1 3 198.310 0.300 20 0 ACADHO CC(C)N1CC[C@@H]2C[NH2+]C[C@@H]2C1 107223791 343747888 /nfs/dbraw/zinc/74/78/88/343747888.db2.gz VFACUJVXVQQVOT-NXEZZACHSA-N 1 3 168.284 0.936 20 0 ACADHO C[C@@]1([N@@H+]2CCCNCC2)CCOC1 123196599 343782338 /nfs/dbraw/zinc/78/23/38/343782338.db2.gz NCILBQHRIYHGTM-SNVBAGLBSA-N 1 3 184.283 0.461 20 0 ACADHO C[C@@]1([N@H+]2CCCNCC2)CCOC1 123196599 343782340 /nfs/dbraw/zinc/78/23/40/343782340.db2.gz NCILBQHRIYHGTM-SNVBAGLBSA-N 1 3 184.283 0.461 20 0 ACADHO C[C@]1([N@@H+]2CCCNCC2)CCOC1 123196416 343782472 /nfs/dbraw/zinc/78/24/72/343782472.db2.gz NCILBQHRIYHGTM-JTQLQIEISA-N 1 3 184.283 0.461 20 0 ACADHO C[C@]1([N@H+]2CCCNCC2)CCOC1 123196416 343782474 /nfs/dbraw/zinc/78/24/74/343782474.db2.gz NCILBQHRIYHGTM-JTQLQIEISA-N 1 3 184.283 0.461 20 0 ACADHO C[C@H]1C[C@@H](CN)C[N@@H+]1CC(C)(C)O 126950031 343800935 /nfs/dbraw/zinc/80/09/35/343800935.db2.gz SLJDPTKKBAOKEG-IUCAKERBSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H]1C[C@H](CN)C[N@@H+]1CC(C)(C)O 126949670 343801014 /nfs/dbraw/zinc/80/10/14/343801014.db2.gz SLJDPTKKBAOKEG-DTWKUNHWSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H]1C[C@H](CN)C[N@H+]1CC(C)(C)O 126949670 343801017 /nfs/dbraw/zinc/80/10/17/343801017.db2.gz SLJDPTKKBAOKEG-DTWKUNHWSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H](N)C[N@H+](C)C1CCC1 127326019 343809755 /nfs/dbraw/zinc/80/97/55/343809755.db2.gz FSUCZAAGQPQXLV-ZETCQYMHSA-N 1 3 142.246 0.818 20 0 ACADHO C[C@H](N)C[N@@H+](C)C1CCC1 127326019 343809756 /nfs/dbraw/zinc/80/97/56/343809756.db2.gz FSUCZAAGQPQXLV-ZETCQYMHSA-N 1 3 142.246 0.818 20 0 ACADHO [NH3+][C@@H]1CCC[C@H]2CN(CCO)C[C@H]12 127674317 343817012 /nfs/dbraw/zinc/81/70/12/343817012.db2.gz STLSXLQQCLEFFL-LPEHRKFASA-N 1 3 184.283 0.038 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H]2CN(CCO)C[C@@H]21 127674103 343817140 /nfs/dbraw/zinc/81/71/40/343817140.db2.gz STLSXLQQCLEFFL-KXUCPTDWSA-N 1 3 184.283 0.038 20 0 ACADHO CCN1CC[C@@H](C[NH+](C)C)C1 149345800 344064525 /nfs/dbraw/zinc/06/45/25/344064525.db2.gz MCCJQHKDVOVRAT-VIFPVBQESA-N 1 3 156.273 0.890 20 0 ACADHO CCN1CC[C@H](C[NH+](C)C)C1 149346005 344064758 /nfs/dbraw/zinc/06/47/58/344064758.db2.gz MCCJQHKDVOVRAT-SECBINFHSA-N 1 3 156.273 0.890 20 0 ACADHO C[C@@H]1CC[C@H](CN2CC[C@H](C[NH3+])C2)O1 149752273 344070747 /nfs/dbraw/zinc/07/07/47/344070747.db2.gz BZCDTXDHGKQJKA-GMTAPVOTSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1CC[C@@H](CN2CC[C@H](C[NH3+])C2)O1 149752632 344070906 /nfs/dbraw/zinc/07/09/06/344070906.db2.gz BZCDTXDHGKQJKA-MXWKQRLJSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]([NH3+])CN1CC[C@H](C)C1 156537275 344089945 /nfs/dbraw/zinc/08/99/45/344089945.db2.gz JQHMCFYQGIGAFV-YUMQZZPRSA-N 1 3 142.246 0.675 20 0 ACADHO C[C@H]([NH3+])CN1CCC[C@H]1C 156536500 344090023 /nfs/dbraw/zinc/09/00/23/344090023.db2.gz KFLUMKISTBYCBH-JGVFFNPUSA-N 1 3 142.246 0.818 20 0 ACADHO C[C@H]([NH3+])CN1CCC[C@@H]1C 156536626 344090246 /nfs/dbraw/zinc/09/02/46/344090246.db2.gz KFLUMKISTBYCBH-YUMQZZPRSA-N 1 3 142.246 0.818 20 0 ACADHO C[C@H]([NH3+])CN1C[C@@H](C)[C@H](C)C1 156545794 344090695 /nfs/dbraw/zinc/09/06/95/344090695.db2.gz YESPPRWBLULMKT-HLTSFMKQSA-N 1 3 156.273 0.921 20 0 ACADHO C[C@H]([NH3+])CN1C[C@@H](C)[C@@H](C)C1 156545549 344090731 /nfs/dbraw/zinc/09/07/31/344090731.db2.gz YESPPRWBLULMKT-YIZRAAEISA-N 1 3 156.273 0.921 20 0 ACADHO C[C@H]([NH3+])CN1C[C@H](C)[C@@H](C)C1 156545667 344090969 /nfs/dbraw/zinc/09/09/69/344090969.db2.gz YESPPRWBLULMKT-CIUDSAMLSA-N 1 3 156.273 0.921 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCNC1)[C@H]1CCOC1 158490622 344127604 /nfs/dbraw/zinc/12/76/04/344127604.db2.gz XTBUBSYIAHDFAJ-LPEHRKFASA-N 1 3 184.283 0.363 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCNC1)[C@@H]1CCOC1 158490488 344127794 /nfs/dbraw/zinc/12/77/94/344127794.db2.gz XTBUBSYIAHDFAJ-OPRDCNLKSA-N 1 3 184.283 0.363 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCNC1)[C@@H]1CCOC1 158490351 344127908 /nfs/dbraw/zinc/12/79/08/344127908.db2.gz XTBUBSYIAHDFAJ-IVZWLZJFSA-N 1 3 184.283 0.363 20 0 ACADHO C[C@H](N)CC[NH2+][C@H](C)[C@@H]1CCOC1 158597320 344129494 /nfs/dbraw/zinc/12/94/94/344129494.db2.gz DWWMERIGIRBWNU-IVZWLZJFSA-N 1 3 186.299 0.738 20 0 ACADHO C[C@H](N)CC[NH2+][C@@H](C)[C@@H]1CCOC1 158597048 344129519 /nfs/dbraw/zinc/12/95/19/344129519.db2.gz DWWMERIGIRBWNU-LPEHRKFASA-N 1 3 186.299 0.738 20 0 ACADHO C1C[NH2+]CC[C@@H](N[C@H]2CCOC2)C1 160693512 344174571 /nfs/dbraw/zinc/17/45/71/344174571.db2.gz SZQSKLJRSZFHAR-UWVGGRQHSA-N 1 3 184.283 0.507 20 0 ACADHO C1C[NH2+]CC[C@H](N[C@H]2CCOC2)C1 160693652 344174608 /nfs/dbraw/zinc/17/46/08/344174608.db2.gz SZQSKLJRSZFHAR-ZJUUUORDSA-N 1 3 184.283 0.507 20 0 ACADHO C[NH2+]C[C@@H](C)NCC(C)C 162126414 344203664 /nfs/dbraw/zinc/20/36/64/344203664.db2.gz ZGDHMGKDEVKRFA-MRVPVSSYSA-N 1 3 144.262 0.840 20 0 ACADHO CO[C@H](C)CN1C[C@H]2C[NH2+]C[C@@H]2C1 164051410 344235612 /nfs/dbraw/zinc/23/56/12/344235612.db2.gz ZXJUUFGFQKFGSK-OPRDCNLKSA-N 1 3 184.283 0.173 20 0 ACADHO CO[C@@H](C)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 164051068 344235623 /nfs/dbraw/zinc/23/56/23/344235623.db2.gz ZXJUUFGFQKFGSK-LPEHRKFASA-N 1 3 184.283 0.173 20 0 ACADHO CC[N@@H+]1CC[C@H](C)[C@H](CN)C1 164666461 344249049 /nfs/dbraw/zinc/24/90/49/344249049.db2.gz JAGRDVPVTXDGFA-DTWKUNHWSA-N 1 3 156.273 0.923 20 0 ACADHO CC[N@H+]1CC[C@H](C)[C@H](CN)C1 164666461 344249050 /nfs/dbraw/zinc/24/90/50/344249050.db2.gz JAGRDVPVTXDGFA-DTWKUNHWSA-N 1 3 156.273 0.923 20 0 ACADHO CCN1CC[C@H](C)[C@H](C[NH3+])C1 164666461 344249051 /nfs/dbraw/zinc/24/90/51/344249051.db2.gz JAGRDVPVTXDGFA-DTWKUNHWSA-N 1 3 156.273 0.923 20 0 ACADHO CC[N@@H+]1CC[C@@H](C)[C@H](CN)C1 164666579 344249249 /nfs/dbraw/zinc/24/92/49/344249249.db2.gz JAGRDVPVTXDGFA-RKDXNWHRSA-N 1 3 156.273 0.923 20 0 ACADHO CC[N@H+]1CC[C@@H](C)[C@H](CN)C1 164666579 344249251 /nfs/dbraw/zinc/24/92/51/344249251.db2.gz JAGRDVPVTXDGFA-RKDXNWHRSA-N 1 3 156.273 0.923 20 0 ACADHO CCN1CC[C@@H](C)[C@H](C[NH3+])C1 164666579 344249253 /nfs/dbraw/zinc/24/92/53/344249253.db2.gz JAGRDVPVTXDGFA-RKDXNWHRSA-N 1 3 156.273 0.923 20 0 ACADHO C[C@@H]1C[C@H]1C[NH2+][C@@H]1CCNC1 166810318 344289613 /nfs/dbraw/zinc/28/96/13/344289613.db2.gz KDFNUYZNUATKJI-HRDYMLBCSA-N 1 3 154.257 0.594 20 0 ACADHO C[C@@H]1C[C@@H]1C[NH2+][C@@H]1CCNC1 166810141 344289892 /nfs/dbraw/zinc/28/98/92/344289892.db2.gz KDFNUYZNUATKJI-IWSPIJDZSA-N 1 3 154.257 0.594 20 0 ACADHO C[C@H]1C[C@H]1C[NH2+]C1CCNCC1 166839918 344290191 /nfs/dbraw/zinc/29/01/91/344290191.db2.gz NSYFOGOILDKOPA-IUCAKERBSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@@H]1C[C@H]1C[NH2+]C1CCNCC1 166839799 344290429 /nfs/dbraw/zinc/29/04/29/344290429.db2.gz NSYFOGOILDKOPA-BDAKNGLRSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@@H]1C[C@@H]1C[NH2+]C1CCNCC1 166839592 344290441 /nfs/dbraw/zinc/29/04/41/344290441.db2.gz NSYFOGOILDKOPA-RKDXNWHRSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@H]1C[C@@H]1C[NH2+]C1CCNCC1 166839688 344290444 /nfs/dbraw/zinc/29/04/44/344290444.db2.gz NSYFOGOILDKOPA-DTWKUNHWSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@H]1C[C@@H]1C[NH2+]C1CC(N)C1 166846379 344290594 /nfs/dbraw/zinc/29/05/94/344290594.db2.gz TYWVYUWRLAIUNA-MZUZGICHSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@H]1C[C@@H]1CNC1CC([NH3+])C1 166846379 344290595 /nfs/dbraw/zinc/29/05/95/344290595.db2.gz TYWVYUWRLAIUNA-MZUZGICHSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@@H]1C[C@@H]1C[NH2+]C1CC(N)C1 166846271 344290873 /nfs/dbraw/zinc/29/08/73/344290873.db2.gz TYWVYUWRLAIUNA-PZYMCFGQSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@@H]1C[C@@H]1CNC1CC([NH3+])C1 166846271 344290874 /nfs/dbraw/zinc/29/08/74/344290874.db2.gz TYWVYUWRLAIUNA-PZYMCFGQSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@@H]1C[C@H]1C[NH2+]C1CC(N)C1 166846495 344290920 /nfs/dbraw/zinc/29/09/20/344290920.db2.gz TYWVYUWRLAIUNA-DKATWDMPSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@@H]1C[C@H]1CNC1CC([NH3+])C1 166846495 344290921 /nfs/dbraw/zinc/29/09/21/344290921.db2.gz TYWVYUWRLAIUNA-DKATWDMPSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@H]1C[C@H]1C[NH2+]C1CC(N)C1 166846607 344290947 /nfs/dbraw/zinc/29/09/47/344290947.db2.gz TYWVYUWRLAIUNA-MSIFESELSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@H]1C[C@H]1CNC1CC([NH3+])C1 166846607 344290948 /nfs/dbraw/zinc/29/09/48/344290948.db2.gz TYWVYUWRLAIUNA-MSIFESELSA-N 1 3 154.257 0.722 20 0 ACADHO C[C@H]1C[C@H]1CN1CC[C@H]([NH3+])C1 167061399 344296313 /nfs/dbraw/zinc/29/63/13/344296313.db2.gz TUMWHHXFEMCZGC-CIUDSAMLSA-N 1 3 154.257 0.675 20 0 ACADHO C[C@@H]1C[C@H]1CN1CC[C@H]([NH3+])C1 167061284 344296355 /nfs/dbraw/zinc/29/63/55/344296355.db2.gz TUMWHHXFEMCZGC-VGMNWLOBSA-N 1 3 154.257 0.675 20 0 ACADHO C[C@H]1C[C@@H]1CN1CC[C@H]([NH3+])C1 167061155 344296445 /nfs/dbraw/zinc/29/64/45/344296445.db2.gz TUMWHHXFEMCZGC-YIZRAAEISA-N 1 3 154.257 0.675 20 0 ACADHO C[C@@H]1C[C@@H]1CN1CC[C@H]([NH3+])C1 167061050 344296553 /nfs/dbraw/zinc/29/65/53/344296553.db2.gz TUMWHHXFEMCZGC-HLTSFMKQSA-N 1 3 154.257 0.675 20 0 ACADHO CO[C@@H]1CCCN(CCC[NH3+])C1 211704441 344378651 /nfs/dbraw/zinc/37/86/51/344378651.db2.gz YVHKSCIGUZWYGD-SECBINFHSA-N 1 3 172.272 0.446 20 0 ACADHO CN(C)[C@H]1CCC[N@H+](CCO)CC1 211705086 344378669 /nfs/dbraw/zinc/37/86/69/344378669.db2.gz CJNKLRFIYNXWAG-JTQLQIEISA-N 1 3 186.299 0.395 20 0 ACADHO CN(C)[C@H]1CCC[N@@H+](CCO)CC1 211705086 344378671 /nfs/dbraw/zinc/37/86/71/344378671.db2.gz CJNKLRFIYNXWAG-JTQLQIEISA-N 1 3 186.299 0.395 20 0 ACADHO CN(C)[C@@H]1CCC[N@H+](CCO)CC1 211705005 344378720 /nfs/dbraw/zinc/37/87/20/344378720.db2.gz CJNKLRFIYNXWAG-SNVBAGLBSA-N 1 3 186.299 0.395 20 0 ACADHO CN(C)[C@@H]1CCC[N@@H+](CCO)CC1 211705005 344378721 /nfs/dbraw/zinc/37/87/21/344378721.db2.gz CJNKLRFIYNXWAG-SNVBAGLBSA-N 1 3 186.299 0.395 20 0 ACADHO CO[C@H]1CCCN(CCC[NH3+])C1 211704526 344378797 /nfs/dbraw/zinc/37/87/97/344378797.db2.gz YVHKSCIGUZWYGD-VIFPVBQESA-N 1 3 172.272 0.446 20 0 ACADHO NCC1(C[NH3+])CC(F)(F)C1 215681468 344391065 /nfs/dbraw/zinc/39/10/65/344391065.db2.gz LYNHTUVDJCWCJB-UHFFFAOYSA-N 1 3 150.172 0.319 20 0 ACADHO NC[C@@H]1CC[N@H+](C[C@@H]2CCCOC2)C1 218587246 344414027 /nfs/dbraw/zinc/41/40/27/344414027.db2.gz WBYDWPLBRRNQHB-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@@H]1CC[N@@H+](C[C@@H]2CCCOC2)C1 218587246 344414030 /nfs/dbraw/zinc/41/40/30/344414030.db2.gz WBYDWPLBRRNQHB-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO C[C@H](O)CN[C@@H]1CC[N@@H+]2CCCC[C@@H]12 219249095 344421934 /nfs/dbraw/zinc/42/19/34/344421934.db2.gz UZDSWLHLNKWPOR-AXFHLTTASA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@@H]1CC[N@H+]2CCCC[C@@H]12 219249095 344421936 /nfs/dbraw/zinc/42/19/36/344421936.db2.gz UZDSWLHLNKWPOR-AXFHLTTASA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@H]1CC[N@@H+]2CCCC[C@@H]12 219249247 344422125 /nfs/dbraw/zinc/42/21/25/344422125.db2.gz UZDSWLHLNKWPOR-DCAQKATOSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@H]1CC[N@H+]2CCCC[C@@H]12 219249247 344422127 /nfs/dbraw/zinc/42/21/27/344422127.db2.gz UZDSWLHLNKWPOR-DCAQKATOSA-N 1 3 198.310 0.584 20 0 ACADHO COC[C@H](C)N1CC[C@@H]([NH3+])[C@@H](C)C1 219759198 344427615 /nfs/dbraw/zinc/42/76/15/344427615.db2.gz ZAIRBXMMUUVIQS-LPEHRKFASA-N 1 3 186.299 0.690 20 0 ACADHO CO[C@@H]1CCCN(C[C@@H]2CC[NH2+]C2)C1 226436385 344503030 /nfs/dbraw/zinc/50/30/30/344503030.db2.gz XREPGVBFJIKJBW-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@H]1CCCN(C[C@@H]2CC[NH2+]C2)C1 226436391 344503438 /nfs/dbraw/zinc/50/34/38/344503438.db2.gz XREPGVBFJIKJBW-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H]1C[C@H](N2CC[C@@H]([NH3+])C2)CCO1 226614785 344508777 /nfs/dbraw/zinc/50/87/77/344508777.db2.gz SDONUSQRBCJZST-OPRDCNLKSA-N 1 3 184.283 0.587 20 0 ACADHO OC[C@@H]1CCCN1C[C@@H]1CCC[NH2+]C1 226840731 344515333 /nfs/dbraw/zinc/51/53/33/344515333.db2.gz MFYCMPSQAKMWBG-MNOVXSKESA-N 1 3 198.310 0.443 20 0 ACADHO OC[C@@H]1CCC[N@@H+]1C[C@@H]1CCCNC1 226840731 344515335 /nfs/dbraw/zinc/51/53/35/344515335.db2.gz MFYCMPSQAKMWBG-MNOVXSKESA-N 1 3 198.310 0.443 20 0 ACADHO O[C@@H]1CCCN(C[C@@H]2CCC[NH2+]C2)C1 226840877 344515516 /nfs/dbraw/zinc/51/55/16/344515516.db2.gz OKJLWCXRTNHKAL-GHMZBOCLSA-N 1 3 198.310 0.443 20 0 ACADHO C[C@@H]1CC[C@@H]([NH3+])[C@@H](C)N1 226936335 344517274 /nfs/dbraw/zinc/51/72/74/344517274.db2.gz NQAJSVQZNREMCL-FSDSQADBSA-N 1 3 128.219 0.474 20 0 ACADHO C[C@@H]1CC[C@H]([NH3+])[C@@H](C)N1 226936347 344517386 /nfs/dbraw/zinc/51/73/86/344517386.db2.gz NQAJSVQZNREMCL-QYNIQEEDSA-N 1 3 128.219 0.474 20 0 ACADHO C[C@H](O)CN1CC[C@@H]([NH3+])[C@@H](C)C1 227072052 344521514 /nfs/dbraw/zinc/52/15/14/344521514.db2.gz SSLKGBHWCHZWPF-XHNCKOQMSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@@H](O)[C@@H](C)[N@@H+]1CCC[C@@H](N)C1 227484608 344531508 /nfs/dbraw/zinc/53/15/08/344531508.db2.gz PDXAKUDWLZBPMA-IWSPIJDZSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@@H](O)[C@@H](C)[N@H+]1CCC[C@@H](N)C1 227484608 344531509 /nfs/dbraw/zinc/53/15/09/344531509.db2.gz PDXAKUDWLZBPMA-IWSPIJDZSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@H](O)[C@@H](C)[N@@H+]1CCC[C@@H](N)C1 227484612 344531581 /nfs/dbraw/zinc/53/15/81/344531581.db2.gz PDXAKUDWLZBPMA-HRDYMLBCSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@H](O)[C@@H](C)[N@H+]1CCC[C@@H](N)C1 227484612 344531582 /nfs/dbraw/zinc/53/15/82/344531582.db2.gz PDXAKUDWLZBPMA-HRDYMLBCSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@H](O)[C@H](C)[N@@H+]1CC[C@@H](CN)C1 227484708 344531645 /nfs/dbraw/zinc/53/16/45/344531645.db2.gz RNKGQVIUMKBGPM-CIUDSAMLSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)[C@H](C)[N@H+]1CC[C@@H](CN)C1 227484708 344531646 /nfs/dbraw/zinc/53/16/46/344531646.db2.gz RNKGQVIUMKBGPM-CIUDSAMLSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)[C@H](C)[N@@H+]1CCC[C@@H](N)C1 227484623 344531658 /nfs/dbraw/zinc/53/16/58/344531658.db2.gz PDXAKUDWLZBPMA-XHNCKOQMSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@H](O)[C@H](C)[N@H+]1CCC[C@@H](N)C1 227484623 344531660 /nfs/dbraw/zinc/53/16/60/344531660.db2.gz PDXAKUDWLZBPMA-XHNCKOQMSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@@H]([C@@H](C)O)[N@@H+]1CCC[C@@H](N)C1 227484617 344531666 /nfs/dbraw/zinc/53/16/66/344531666.db2.gz PDXAKUDWLZBPMA-DJLDLDEBSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@@H]([C@@H](C)O)[N@H+]1CCC[C@@H](N)C1 227484617 344531667 /nfs/dbraw/zinc/53/16/67/344531667.db2.gz PDXAKUDWLZBPMA-DJLDLDEBSA-N 1 3 172.272 0.179 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@@H]([NH3+])[C@@H](C)C1 227485348 344531671 /nfs/dbraw/zinc/53/16/71/344531671.db2.gz TVIAJSDEBISVMV-AATLWQCWSA-N 1 3 186.299 0.425 20 0 ACADHO C[C@H](O)CN1CC[C@@H]([NH3+])C[C@@H]1C 227708145 344545333 /nfs/dbraw/zinc/54/53/33/344545333.db2.gz MAMPVJSKPRKZGQ-XHNCKOQMSA-N 1 3 172.272 0.179 20 0 ACADHO [NH3+][C@@H]1CCC[C@H]2CN(CCO)C[C@@H]12 228544678 344563581 /nfs/dbraw/zinc/56/35/81/344563581.db2.gz STLSXLQQCLEFFL-IVZWLZJFSA-N 1 3 184.283 0.038 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H]2CN(CCO)C[C@H]21 228544665 344563652 /nfs/dbraw/zinc/56/36/52/344563652.db2.gz STLSXLQQCLEFFL-OPRDCNLKSA-N 1 3 184.283 0.038 20 0 ACADHO C[C@H]1C[C@H]1CN1CC[C@@H]([NH3+])C1 228723390 344566522 /nfs/dbraw/zinc/56/65/22/344566522.db2.gz TUMWHHXFEMCZGC-XHNCKOQMSA-N 1 3 154.257 0.675 20 0 ACADHO C[C@@H]1C[C@@H]1CN1CC[C@@H]([NH3+])C1 228723362 344566678 /nfs/dbraw/zinc/56/66/78/344566678.db2.gz TUMWHHXFEMCZGC-IWSPIJDZSA-N 1 3 154.257 0.675 20 0 ACADHO C[C@@H]1C[C@H]1CN1CC[C@@H]([NH3+])C1 228723380 344566768 /nfs/dbraw/zinc/56/67/68/344566768.db2.gz TUMWHHXFEMCZGC-HRDYMLBCSA-N 1 3 154.257 0.675 20 0 ACADHO C[C@H]1C[C@@H]1CN1CC[C@@H]([NH3+])C1 228723373 344566880 /nfs/dbraw/zinc/56/68/80/344566880.db2.gz TUMWHHXFEMCZGC-DJLDLDEBSA-N 1 3 154.257 0.675 20 0 ACADHO C[C@@H]1COCC[C@H]1[NH2+][C@@H]1CCNC1 230507180 344637166 /nfs/dbraw/zinc/63/71/66/344637166.db2.gz SVSFCCCVJXATPE-OPRDCNLKSA-N 1 3 184.283 0.363 20 0 ACADHO N[C@@H]1CCC[N@H+](CC[C@H]2CCCO2)C1 230641678 344638054 /nfs/dbraw/zinc/63/80/54/344638054.db2.gz BTZDQIKWHUCMLA-GHMZBOCLSA-N 1 3 198.310 0.979 20 0 ACADHO N[C@@H]1CCC[N@@H+](CC[C@H]2CCCO2)C1 230641678 344638055 /nfs/dbraw/zinc/63/80/55/344638055.db2.gz BTZDQIKWHUCMLA-GHMZBOCLSA-N 1 3 198.310 0.979 20 0 ACADHO C1CC(N[C@H]2CCSC2)CC[NH2+]1 231347292 344651185 /nfs/dbraw/zinc/65/11/85/344651185.db2.gz IHOPPSRABCKTQJ-VIFPVBQESA-N 1 3 186.324 0.834 20 0 ACADHO C1CC([NH2+][C@H]2CCSC2)CCN1 231347292 344651183 /nfs/dbraw/zinc/65/11/83/344651183.db2.gz IHOPPSRABCKTQJ-VIFPVBQESA-N 1 3 186.324 0.834 20 0 ACADHO CC1(C[NH2+]C2CC(N)C2)CC1 232846726 344694580 /nfs/dbraw/zinc/69/45/80/344694580.db2.gz ROCDVMPIHXDTGP-UHFFFAOYSA-N 1 3 154.257 0.866 20 0 ACADHO CC1(CNC2CC([NH3+])C2)CC1 232846726 344694582 /nfs/dbraw/zinc/69/45/82/344694582.db2.gz ROCDVMPIHXDTGP-UHFFFAOYSA-N 1 3 154.257 0.866 20 0 ACADHO CC[N@@H+]1CC[C@](C)(CN)C1 233495439 344702616 /nfs/dbraw/zinc/70/26/16/344702616.db2.gz WFMGMFXEJNLOLY-MRVPVSSYSA-N 1 3 142.246 0.677 20 0 ACADHO CC[N@H+]1CC[C@](C)(CN)C1 233495439 344702617 /nfs/dbraw/zinc/70/26/17/344702617.db2.gz WFMGMFXEJNLOLY-MRVPVSSYSA-N 1 3 142.246 0.677 20 0 ACADHO CC[N@@H+]1CC[C@@](C)(CN)C1 233488522 344702623 /nfs/dbraw/zinc/70/26/23/344702623.db2.gz WFMGMFXEJNLOLY-QMMMGPOBSA-N 1 3 142.246 0.677 20 0 ACADHO CC[N@H+]1CC[C@@](C)(CN)C1 233488522 344702624 /nfs/dbraw/zinc/70/26/24/344702624.db2.gz WFMGMFXEJNLOLY-QMMMGPOBSA-N 1 3 142.246 0.677 20 0 ACADHO CO[C@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 234879483 344730141 /nfs/dbraw/zinc/73/01/41/344730141.db2.gz QOWWWWXENCUSOM-ZJUUUORDSA-N 1 3 184.283 0.317 20 0 ACADHO CO[C@H]1CC[N@H+](C[C@@H]2CCCNC2)C1 234879230 344730229 /nfs/dbraw/zinc/73/02/29/344730229.db2.gz FSEGRQOIIOCVOL-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@H]1CC[N@@H+](C[C@@H]2CCCNC2)C1 234879230 344730230 /nfs/dbraw/zinc/73/02/30/344730230.db2.gz FSEGRQOIIOCVOL-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H](O)C[N@@H+]1CCCC[C@H]1[C@@H](C)N 235155608 344734475 /nfs/dbraw/zinc/73/44/75/344734475.db2.gz OVUDETBHGCFJCG-AEJSXWLSSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](O)C[N@H+]1CCCC[C@H]1[C@@H](C)N 235155608 344734476 /nfs/dbraw/zinc/73/44/76/344734476.db2.gz OVUDETBHGCFJCG-AEJSXWLSSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@@H]1C[C@H](CN2CCOCC2)CC[NH2+]1 235368803 344747024 /nfs/dbraw/zinc/74/70/24/344747024.db2.gz QQYSRWHWMNZILR-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H]1C[C@@H](CN2CCOCC2)CC[NH2+]1 235381742 344747297 /nfs/dbraw/zinc/74/72/97/344747297.db2.gz QQYSRWHWMNZILR-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@]1(C[NH3+])CCN([C@@H]2CCOC2)C1 235440664 344750132 /nfs/dbraw/zinc/75/01/32/344750132.db2.gz AEADZYGSRCSULR-ZJUUUORDSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@]1(CN)CC[N@@H+]([C@@H]2CCOC2)C1 235440664 344750133 /nfs/dbraw/zinc/75/01/33/344750133.db2.gz AEADZYGSRCSULR-ZJUUUORDSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@]1(CN)CC[N@H+]([C@@H]2CCOC2)C1 235440664 344750136 /nfs/dbraw/zinc/75/01/36/344750136.db2.gz AEADZYGSRCSULR-ZJUUUORDSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@H](O)C[N@H+]1CCCC[C@H]1[C@H](C)N 235488907 344751650 /nfs/dbraw/zinc/75/16/50/344751650.db2.gz OVUDETBHGCFJCG-GUBZILKMSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](O)C[N@@H+]1CCCC[C@@H]1[C@H](C)N 235490322 344751662 /nfs/dbraw/zinc/75/16/62/344751662.db2.gz OVUDETBHGCFJCG-LPEHRKFASA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](O)C[N@H+]1CCCC[C@@H]1[C@H](C)N 235490322 344751663 /nfs/dbraw/zinc/75/16/63/344751663.db2.gz OVUDETBHGCFJCG-LPEHRKFASA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](O)CN1CC[C@H]([NH3+])[C@@H](C)C1 235567151 344755886 /nfs/dbraw/zinc/75/58/86/344755886.db2.gz SSLKGBHWCHZWPF-CIUDSAMLSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H]1C[C@@H](CN2CCOCC2)CC[NH2+]1 235699353 344763635 /nfs/dbraw/zinc/76/36/35/344763635.db2.gz QQYSRWHWMNZILR-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@]1(C[NH3+])CCN([C@@H]2CCOC2)C1 235709540 344763979 /nfs/dbraw/zinc/76/39/79/344763979.db2.gz AEADZYGSRCSULR-NXEZZACHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@]1(CN)CC[N@@H+]([C@@H]2CCOC2)C1 235709540 344763980 /nfs/dbraw/zinc/76/39/80/344763980.db2.gz AEADZYGSRCSULR-NXEZZACHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@]1(CN)CC[N@H+]([C@@H]2CCOC2)C1 235709540 344763982 /nfs/dbraw/zinc/76/39/82/344763982.db2.gz AEADZYGSRCSULR-NXEZZACHSA-N 1 3 184.283 0.446 20 0 ACADHO [NH3+]C1CCN(CC[C@H]2CCOC2)CC1 236239215 344778136 /nfs/dbraw/zinc/77/81/36/344778136.db2.gz CLVQHWKHEBDEHK-JTQLQIEISA-N 1 3 198.310 0.836 20 0 ACADHO [NH3+]C1CCN(CC[C@@H]2CCOC2)CC1 236239122 344778362 /nfs/dbraw/zinc/77/83/62/344778362.db2.gz CLVQHWKHEBDEHK-SNVBAGLBSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@@H]1CCC[N@H+](CC[C@@H]2CCOC2)C1 236295752 344779751 /nfs/dbraw/zinc/77/97/51/344779751.db2.gz NYDHYBGWPWBBKX-GHMZBOCLSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@@H]1CCC[N@@H+](CC[C@@H]2CCOC2)C1 236295752 344779753 /nfs/dbraw/zinc/77/97/53/344779753.db2.gz NYDHYBGWPWBBKX-GHMZBOCLSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@H]1CCC[N@H+](CC[C@@H]2CCOC2)C1 236328247 344782018 /nfs/dbraw/zinc/78/20/18/344782018.db2.gz NYDHYBGWPWBBKX-MNOVXSKESA-N 1 3 198.310 0.836 20 0 ACADHO N[C@H]1CCC[N@@H+](CC[C@@H]2CCOC2)C1 236328247 344782019 /nfs/dbraw/zinc/78/20/19/344782019.db2.gz NYDHYBGWPWBBKX-MNOVXSKESA-N 1 3 198.310 0.836 20 0 ACADHO [NH3+]C[C@H]1CCCN1C[C@H]1CCOC1 238554400 344812536 /nfs/dbraw/zinc/81/25/36/344812536.db2.gz DCCJSMGAYJVNOY-NXEZZACHSA-N 1 3 184.283 0.446 20 0 ACADHO NC[C@@H]1c2ccccc2C[C@H]1[NH3+] 238567624 344813275 /nfs/dbraw/zinc/81/32/75/344813275.db2.gz JPBZVPPPCVJKDA-NXEZZACHSA-N 1 3 162.236 0.612 20 0 ACADHO NC[C@H]1c2ccccc2C[C@@H]1[NH3+] 238568298 344813298 /nfs/dbraw/zinc/81/32/98/344813298.db2.gz JPBZVPPPCVJKDA-UWVGGRQHSA-N 1 3 162.236 0.612 20 0 ACADHO N[C@H]1Cc2ccccc2[C@@H]1C[NH3+] 238568298 344813299 /nfs/dbraw/zinc/81/32/99/344813299.db2.gz JPBZVPPPCVJKDA-UWVGGRQHSA-N 1 3 162.236 0.612 20 0 ACADHO NC[C@@H]1c2ccccc2C[C@@H]1[NH3+] 238567307 344813467 /nfs/dbraw/zinc/81/34/67/344813467.db2.gz JPBZVPPPCVJKDA-ZJUUUORDSA-N 1 3 162.236 0.612 20 0 ACADHO N[C@H]1Cc2ccccc2[C@H]1C[NH3+] 238567307 344813469 /nfs/dbraw/zinc/81/34/69/344813469.db2.gz JPBZVPPPCVJKDA-ZJUUUORDSA-N 1 3 162.236 0.612 20 0 ACADHO [NH3+][C@H]1CNCC[C@@H]1C(F)(F)F 238633519 344816447 /nfs/dbraw/zinc/81/64/47/344816447.db2.gz RJMOXFHTFYLVDM-WHFBIAKZSA-N 1 3 168.162 0.486 20 0 ACADHO [NH3+][C@H]1CNCC[C@H]1C(F)(F)F 238633599 344816544 /nfs/dbraw/zinc/81/65/44/344816544.db2.gz RJMOXFHTFYLVDM-UHNVWZDZSA-N 1 3 168.162 0.486 20 0 ACADHO OC[C@@H]1CCCN1C[C@H]1CCC[NH2+]C1 238713278 344821256 /nfs/dbraw/zinc/82/12/56/344821256.db2.gz MFYCMPSQAKMWBG-QWRGUYRKSA-N 1 3 198.310 0.443 20 0 ACADHO OC[C@@H]1CCC[N@@H+]1C[C@H]1CCCNC1 238713278 344821258 /nfs/dbraw/zinc/82/12/58/344821258.db2.gz MFYCMPSQAKMWBG-QWRGUYRKSA-N 1 3 198.310 0.443 20 0 ACADHO OC[C@@H]1CCC[N@H+]1C[C@H]1CCCNC1 238713278 344821260 /nfs/dbraw/zinc/82/12/60/344821260.db2.gz MFYCMPSQAKMWBG-QWRGUYRKSA-N 1 3 198.310 0.443 20 0 ACADHO CC[N@@H+]1C[C@H]2CCNC[C@H]2C1 250233635 344831117 /nfs/dbraw/zinc/83/11/17/344831117.db2.gz GLTONSGDKUVRCW-BDAKNGLRSA-N 1 3 154.257 0.548 20 0 ACADHO CC[N@H+]1C[C@H]2CCNC[C@H]2C1 250233635 344831118 /nfs/dbraw/zinc/83/11/18/344831118.db2.gz GLTONSGDKUVRCW-BDAKNGLRSA-N 1 3 154.257 0.548 20 0 ACADHO CC(C)N1CC[C@@H]2C[NH2+]C[C@H]2C1 250526267 344835888 /nfs/dbraw/zinc/83/58/88/344835888.db2.gz VFACUJVXVQQVOT-ZJUUUORDSA-N 1 3 168.284 0.936 20 0 ACADHO CC(C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 250745750 344840510 /nfs/dbraw/zinc/84/05/10/344840510.db2.gz MKTUOLNVUIBYNN-JIGDXULJSA-N 1 3 140.230 0.202 20 0 ACADHO [NH3+]C[C@@H]1CCN([C@H]2CCOC2)C1 250839109 344842539 /nfs/dbraw/zinc/84/25/39/344842539.db2.gz LOJKGISZGPLSDB-IUCAKERBSA-N 1 3 170.256 0.056 20 0 ACADHO [NH3+]C[C@H]1CCN([C@H]2CCOC2)C1 250839104 344842555 /nfs/dbraw/zinc/84/25/55/344842555.db2.gz LOJKGISZGPLSDB-BDAKNGLRSA-N 1 3 170.256 0.056 20 0 ACADHO COC[C@H](C)N1C[C@@H]2C[NH2+]C[C@H]2C1 250992743 344843907 /nfs/dbraw/zinc/84/39/07/344843907.db2.gz MOEGMNCSMRRVNO-GUBZILKMSA-N 1 3 184.283 0.173 20 0 ACADHO [NH3+]C[C@H]1CCCN([C@H]2CCOC2)C1 251099150 344847020 /nfs/dbraw/zinc/84/70/20/344847020.db2.gz JQLJRGNBYYRNPN-ZJUUUORDSA-N 1 3 184.283 0.446 20 0 ACADHO CC[C@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 251344267 344852235 /nfs/dbraw/zinc/85/22/35/344852235.db2.gz LDWSTFVSAKAZFW-RBXMUDONSA-N 1 3 154.257 0.592 20 0 ACADHO CC[C@@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 251344265 344852329 /nfs/dbraw/zinc/85/23/29/344852329.db2.gz LDWSTFVSAKAZFW-HXFLIBJXSA-N 1 3 154.257 0.592 20 0 ACADHO C[C@H](O)CN1CC[C@@H]([NH3+])[C@H](C)C1 251863815 344877008 /nfs/dbraw/zinc/87/70/08/344877008.db2.gz SSLKGBHWCHZWPF-HRDYMLBCSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)CN1CC[C@H]([NH3+])[C@H](C)C1 251863817 344877259 /nfs/dbraw/zinc/87/72/59/344877259.db2.gz SSLKGBHWCHZWPF-VGMNWLOBSA-N 1 3 172.272 0.036 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@H]([NH3+])[C@H](C)C1 251868244 344877678 /nfs/dbraw/zinc/87/76/78/344877678.db2.gz TVIAJSDEBISVMV-KATARQTJSA-N 1 3 186.299 0.425 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@H]([NH3+])[C@@H](C)C1 251868250 344877787 /nfs/dbraw/zinc/87/77/87/344877787.db2.gz TVIAJSDEBISVMV-XKNYDFJKSA-N 1 3 186.299 0.425 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@@H]([NH3+])[C@H](C)C1 251868248 344877954 /nfs/dbraw/zinc/87/79/54/344877954.db2.gz TVIAJSDEBISVMV-XFWSIPNHSA-N 1 3 186.299 0.425 20 0 ACADHO COC[C@H](C)N1CC[C@@H]([NH3+])[C@H](C)C1 251934445 344881345 /nfs/dbraw/zinc/88/13/45/344881345.db2.gz ZAIRBXMMUUVIQS-KXUCPTDWSA-N 1 3 186.299 0.690 20 0 ACADHO C[C@@H]1C[C@H](N)CC[N@@H+]1C[C@H]1CCOC1 252204382 344891413 /nfs/dbraw/zinc/89/14/13/344891413.db2.gz WXGRUSPLFGOHNL-GMTAPVOTSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@H](N)CC[N@H+]1C[C@H]1CCOC1 252204382 344891414 /nfs/dbraw/zinc/89/14/14/344891414.db2.gz WXGRUSPLFGOHNL-GMTAPVOTSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@H]([NH3+])CCN1C[C@H]1CCOC1 252204382 344891416 /nfs/dbraw/zinc/89/14/16/344891416.db2.gz WXGRUSPLFGOHNL-GMTAPVOTSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@@H](N)CC[N@@H+]1C[C@H]1CCOC1 252204383 344891529 /nfs/dbraw/zinc/89/15/29/344891529.db2.gz WXGRUSPLFGOHNL-MXWKQRLJSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@@H](N)CC[N@H+]1C[C@H]1CCOC1 252204383 344891531 /nfs/dbraw/zinc/89/15/31/344891531.db2.gz WXGRUSPLFGOHNL-MXWKQRLJSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@@H]([NH3+])CCN1C[C@H]1CCOC1 252204383 344891534 /nfs/dbraw/zinc/89/15/34/344891534.db2.gz WXGRUSPLFGOHNL-MXWKQRLJSA-N 1 3 198.310 0.835 20 0 ACADHO CCCN1C[C@@H]([NH3+])[C@H](C)C1 300050405 344968245 /nfs/dbraw/zinc/96/82/45/344968245.db2.gz ZOTCWEZIVWSZKT-HTQZYQBOSA-N 1 3 142.246 0.675 20 0 ACADHO C1C[C@H](CN2C[C@@H]3C[NH2+]C[C@H]3C2)CO1 252453541 344898148 /nfs/dbraw/zinc/89/81/48/344898148.db2.gz NCYWCYRQEUFRTA-VWYCJHECSA-N 1 3 196.294 0.174 20 0 ACADHO C[C@H](O)CN1CC[C@@H]([NH3+])C[C@H]1C 252687683 344908150 /nfs/dbraw/zinc/90/81/50/344908150.db2.gz MAMPVJSKPRKZGQ-HRDYMLBCSA-N 1 3 172.272 0.179 20 0 ACADHO CO[C@H](C)CN1C[C@@H]2C[NH2+]C[C@H]2C1 252779046 344913749 /nfs/dbraw/zinc/91/37/49/344913749.db2.gz ZXJUUFGFQKFGSK-UTLUCORTSA-N 1 3 184.283 0.173 20 0 ACADHO C[C@H]([NH3+])[C@H]1CCN([C@H]2CCOC2)C1 252781440 344913836 /nfs/dbraw/zinc/91/38/36/344913836.db2.gz MVZDJONQRLHHEO-GUBZILKMSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@H]([NH3+])[C@@H]1CCN([C@H]2CCOC2)C1 252781438 344914187 /nfs/dbraw/zinc/91/41/87/344914187.db2.gz MVZDJONQRLHHEO-AEJSXWLSSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@@H]1C[C@H]1C[NH2+][C@H]1CCNC1 252956945 344922580 /nfs/dbraw/zinc/92/25/80/344922580.db2.gz KDFNUYZNUATKJI-VGMNWLOBSA-N 1 3 154.257 0.594 20 0 ACADHO C[C@@H]1C[C@@H]1C[NH2+][C@H]1CCNC1 252956943 344922607 /nfs/dbraw/zinc/92/26/07/344922607.db2.gz KDFNUYZNUATKJI-HLTSFMKQSA-N 1 3 154.257 0.594 20 0 ACADHO C[C@H](N)CC[NH2+][C@H](C)[C@H]1CCOC1 253061299 344926163 /nfs/dbraw/zinc/92/61/63/344926163.db2.gz DWWMERIGIRBWNU-AEJSXWLSSA-N 1 3 186.299 0.738 20 0 ACADHO C[C@H](N)CC[NH2+][C@@H](C)[C@H]1CCOC1 253061300 344926184 /nfs/dbraw/zinc/92/61/84/344926184.db2.gz DWWMERIGIRBWNU-GUBZILKMSA-N 1 3 186.299 0.738 20 0 ACADHO C[C@H](O)C[N@@H+]1CC[C@@H](C)[C@H](CN)C1 253179297 344929515 /nfs/dbraw/zinc/92/95/15/344929515.db2.gz CRKVOTPTAUSLBV-KXUCPTDWSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H](O)C[N@H+]1CC[C@@H](C)[C@H](CN)C1 253179297 344929517 /nfs/dbraw/zinc/92/95/17/344929517.db2.gz CRKVOTPTAUSLBV-KXUCPTDWSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H](O)CN1CC[C@@H](C)[C@H](C[NH3+])C1 253179297 344929511 /nfs/dbraw/zinc/92/95/11/344929511.db2.gz CRKVOTPTAUSLBV-KXUCPTDWSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H](O)CN1CC[C@H](C)[C@H](C[NH3+])C1 253179300 344929560 /nfs/dbraw/zinc/92/95/60/344929560.db2.gz CRKVOTPTAUSLBV-LPEHRKFASA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H](O)C[N@@H+]1CC[C@H](C)[C@H](CN)C1 253179300 344929563 /nfs/dbraw/zinc/92/95/63/344929563.db2.gz CRKVOTPTAUSLBV-LPEHRKFASA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H](O)C[N@H+]1CC[C@H](C)[C@H](CN)C1 253179300 344929565 /nfs/dbraw/zinc/92/95/65/344929565.db2.gz CRKVOTPTAUSLBV-LPEHRKFASA-N 1 3 186.299 0.284 20 0 ACADHO CO[C@H]1CCCN(C[C@H]2CC[NH2+]C2)C1 299891629 344957443 /nfs/dbraw/zinc/95/74/43/344957443.db2.gz XREPGVBFJIKJBW-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@@H]1CCCN(C[C@H]2CC[NH2+]C2)C1 299891630 344957796 /nfs/dbraw/zinc/95/77/96/344957796.db2.gz XREPGVBFJIKJBW-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO CO[C@H]1CCN(C[C@H]2CC[NH2+]C2)C1 300042606 344965089 /nfs/dbraw/zinc/96/50/89/344965089.db2.gz QOWWWWXENCUSOM-UWVGGRQHSA-N 1 3 184.283 0.317 20 0 ACADHO CO[C@@H]1CCN(C[C@H]2CC[NH2+]C2)C1 300042607 344965293 /nfs/dbraw/zinc/96/52/93/344965293.db2.gz QOWWWWXENCUSOM-VHSXEESVSA-N 1 3 184.283 0.317 20 0 ACADHO CO[C@@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 300042605 344965577 /nfs/dbraw/zinc/96/55/77/344965577.db2.gz QOWWWWXENCUSOM-NXEZZACHSA-N 1 3 184.283 0.317 20 0 ACADHO C[C@@H]1CN(CC2CCOCC2)C[C@H]1[NH3+] 300048076 344966371 /nfs/dbraw/zinc/96/63/71/344966371.db2.gz HAAYZIKMEANKIR-MWLCHTKSSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1CN(C[C@@H]2CCOC2)C[C@H]1[NH3+] 300049023 344966750 /nfs/dbraw/zinc/96/67/50/344966750.db2.gz OQJJQROPPUFXRH-KXUCPTDWSA-N 1 3 184.283 0.302 20 0 ACADHO C[C@@H]1CN(C[C@H]2CCOC2)C[C@H]1[NH3+] 300049024 344966805 /nfs/dbraw/zinc/96/68/05/344966805.db2.gz OQJJQROPPUFXRH-OPRDCNLKSA-N 1 3 184.283 0.302 20 0 ACADHO C[C@]1(C[NH3+])CCN([C@H]2CCOC2)C1 300351429 344974657 /nfs/dbraw/zinc/97/46/57/344974657.db2.gz AEADZYGSRCSULR-VHSXEESVSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@]1(CN)CC[N@@H+]([C@H]2CCOC2)C1 300351429 344974659 /nfs/dbraw/zinc/97/46/59/344974659.db2.gz AEADZYGSRCSULR-VHSXEESVSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@]1(CN)CC[N@H+]([C@H]2CCOC2)C1 300351429 344974660 /nfs/dbraw/zinc/97/46/60/344974660.db2.gz AEADZYGSRCSULR-VHSXEESVSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@]1(C[NH3+])CCN([C@H]2CCOC2)C1 300351428 344974868 /nfs/dbraw/zinc/97/48/68/344974868.db2.gz AEADZYGSRCSULR-UWVGGRQHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@]1(CN)CC[N@@H+]([C@H]2CCOC2)C1 300351428 344974871 /nfs/dbraw/zinc/97/48/71/344974871.db2.gz AEADZYGSRCSULR-UWVGGRQHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@]1(CN)CC[N@H+]([C@H]2CCOC2)C1 300351428 344974873 /nfs/dbraw/zinc/97/48/73/344974873.db2.gz AEADZYGSRCSULR-UWVGGRQHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@@H]1OCC[C@@H]1C[N@@H+]1CC[C@H](CN)C1 300380454 344979530 /nfs/dbraw/zinc/97/95/30/344979530.db2.gz MOZHYEJCOLUAGY-HBNTYKKESA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1OCC[C@@H]1C[N@H+]1CC[C@H](CN)C1 300380454 344979533 /nfs/dbraw/zinc/97/95/33/344979533.db2.gz MOZHYEJCOLUAGY-HBNTYKKESA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1OCC[C@H]1C[N@@H+]1CC[C@H](CN)C1 300380453 344979773 /nfs/dbraw/zinc/97/97/73/344979773.db2.gz MOZHYEJCOLUAGY-AXFHLTTASA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1OCC[C@H]1C[N@H+]1CC[C@H](CN)C1 300380453 344979777 /nfs/dbraw/zinc/97/97/77/344979777.db2.gz MOZHYEJCOLUAGY-AXFHLTTASA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1COCC[C@@H]1[NH2+][C@H]1CCNC1 301034807 345030346 /nfs/dbraw/zinc/03/03/46/345030346.db2.gz SVSFCCCVJXATPE-UTLUCORTSA-N 1 3 184.283 0.363 20 0 ACADHO C[C@@H]1COCC[C@H]1[NH2+][C@H]1CCNC1 301034806 345030418 /nfs/dbraw/zinc/03/04/18/345030418.db2.gz SVSFCCCVJXATPE-KXUCPTDWSA-N 1 3 184.283 0.363 20 0 ACADHO CN(CCCF)CCOCC[NH3+] 301047984 345033977 /nfs/dbraw/zinc/03/39/77/345033977.db2.gz QBNHFSZFYCUKII-UHFFFAOYSA-N 1 3 178.251 0.253 20 0 ACADHO C[C@@H](N)C[N@@H+]1CCCOC(C)(C)C1 306160512 345051044 /nfs/dbraw/zinc/05/10/44/345051044.db2.gz FRHAXQQAHVICQY-SECBINFHSA-N 1 3 186.299 0.835 20 0 ACADHO C[C@@H](N)C[N@H+]1CCCOC(C)(C)C1 306160512 345051046 /nfs/dbraw/zinc/05/10/46/345051046.db2.gz FRHAXQQAHVICQY-SECBINFHSA-N 1 3 186.299 0.835 20 0 ACADHO C[C@H]1C[N@@H+](CC(C)(C)N)CC[C@H]1O 306174531 345065358 /nfs/dbraw/zinc/06/53/58/345065358.db2.gz BTGHRNUPIIYTMP-DTWKUNHWSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H]1C[N@H+](CC(C)(C)N)CC[C@@H]1O 306174534 345065537 /nfs/dbraw/zinc/06/55/37/345065537.db2.gz BTGHRNUPIIYTMP-IUCAKERBSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H]1C[N@@H+](CC(C)(C)N)CC[C@@H]1O 306174534 345065540 /nfs/dbraw/zinc/06/55/40/345065540.db2.gz BTGHRNUPIIYTMP-IUCAKERBSA-N 1 3 186.299 0.426 20 0 ACADHO CC1(CN2C[C@@H]3C[NH2+]C[C@H]3C2)CC1 306261357 345151681 /nfs/dbraw/zinc/15/16/81/345151681.db2.gz 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CCCN1CCCO[C@H](C[NH3+])C1 306306810 345186543 /nfs/dbraw/zinc/18/65/43/345186543.db2.gz QHQOSMNDNQWAEW-SECBINFHSA-N 1 3 172.272 0.446 20 0 ACADHO CCCN1CCCO[C@@H](C[NH3+])C1 306306812 345186713 /nfs/dbraw/zinc/18/67/13/345186713.db2.gz QHQOSMNDNQWAEW-VIFPVBQESA-N 1 3 172.272 0.446 20 0 ACADHO CC1(C)CC[C@H]1[NH2+]CC1CNC1 306319268 345197502 /nfs/dbraw/zinc/19/75/02/345197502.db2.gz IUTVONBKAABLAU-SECBINFHSA-N 1 3 168.284 0.984 20 0 ACADHO CC1(C)CC[C@H]1NCC1C[NH2+]C1 306319268 345197503 /nfs/dbraw/zinc/19/75/03/345197503.db2.gz IUTVONBKAABLAU-SECBINFHSA-N 1 3 168.284 0.984 20 0 ACADHO CC1(C)CC[C@@H]1[NH2+]CC1CNC1 306319271 345197738 /nfs/dbraw/zinc/19/77/38/345197738.db2.gz IUTVONBKAABLAU-VIFPVBQESA-N 1 3 168.284 0.984 20 0 ACADHO CC1(C)CC[C@@H]1NCC1C[NH2+]C1 306319271 345197740 /nfs/dbraw/zinc/19/77/40/345197740.db2.gz IUTVONBKAABLAU-VIFPVBQESA-N 1 3 168.284 0.984 20 0 ACADHO C[C@H]([NH3+])CN1CCN(C2CCC2)CC1 306354070 345226012 /nfs/dbraw/zinc/22/60/12/345226012.db2.gz QGQABSXPCYDRCR-JTQLQIEISA-N 1 3 197.326 0.504 20 0 ACADHO C[N@@H+]1CC[C@]2(CCN(CCCO)C2)C1 306362917 345233015 /nfs/dbraw/zinc/23/30/15/345233015.db2.gz VORHBRWXHRUDRG-NSHDSACASA-N 1 3 198.310 0.396 20 0 ACADHO C[N@H+]1CC[C@]2(CCN(CCCO)C2)C1 306362917 345233017 /nfs/dbraw/zinc/23/30/17/345233017.db2.gz VORHBRWXHRUDRG-NSHDSACASA-N 1 3 198.310 0.396 20 0 ACADHO C[N@@H+]1CC[C@@]2(CCN(CCCO)C2)C1 306362916 345233122 /nfs/dbraw/zinc/23/31/22/345233122.db2.gz VORHBRWXHRUDRG-LLVKDONJSA-N 1 3 198.310 0.396 20 0 ACADHO C[N@H+]1CC[C@@]2(CCN(CCCO)C2)C1 306362916 345233124 /nfs/dbraw/zinc/23/31/24/345233124.db2.gz VORHBRWXHRUDRG-LLVKDONJSA-N 1 3 198.310 0.396 20 0 ACADHO C[C@@H](N)C(=O)N(C)C1CCC([NH3+])CC1 306375303 345242727 /nfs/dbraw/zinc/24/27/27/345242727.db2.gz XOZJCHNWEWXUNI-AFPNSQJFSA-N 1 3 199.298 0.062 20 0 ACADHO C[C@H](N)C(=O)N1CCCC[C@H]1[C@H](C)[NH3+] 306423209 345280320 /nfs/dbraw/zinc/28/03/20/345280320.db2.gz BAZKVTULMMTRGM-CIUDSAMLSA-N 1 3 199.298 0.062 20 0 ACADHO C[C@H](N)C(=O)N1CCCC[C@@H]1[C@H](C)[NH3+] 306423214 345280500 /nfs/dbraw/zinc/28/05/00/345280500.db2.gz BAZKVTULMMTRGM-XHNCKOQMSA-N 1 3 199.298 0.062 20 0 ACADHO C[C@H](N)C(=O)N1CCCC[C@@H]1[C@@H](C)[NH3+] 306423210 345280547 /nfs/dbraw/zinc/28/05/47/345280547.db2.gz BAZKVTULMMTRGM-HRDYMLBCSA-N 1 3 199.298 0.062 20 0 ACADHO C[C@H](N)C(=O)N1CCCC[C@H]1[C@@H](C)[NH3+] 306423212 345280653 /nfs/dbraw/zinc/28/06/53/345280653.db2.gz BAZKVTULMMTRGM-VGMNWLOBSA-N 1 3 199.298 0.062 20 0 ACADHO CC[C@@H](N)C(=O)N[C@@H]1CCC[C@@H]([NH3+])C1 306428822 345285850 /nfs/dbraw/zinc/28/58/50/345285850.db2.gz AGYCIRZVHPGEKS-IWSPIJDZSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@@H](N)C(=O)N[C@H]1CCC[C@@H]([NH3+])C1 306428821 345285889 /nfs/dbraw/zinc/28/58/89/345285889.db2.gz AGYCIRZVHPGEKS-HRDYMLBCSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@@H](N)C(=O)N[C@@H]1CCC[C@H]([NH3+])C1 306428820 345285896 /nfs/dbraw/zinc/28/58/96/345285896.db2.gz AGYCIRZVHPGEKS-DJLDLDEBSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@@H](N)C(=O)N[C@H]1CCC[C@H]([NH3+])C1 306428823 345286123 /nfs/dbraw/zinc/28/61/23/345286123.db2.gz AGYCIRZVHPGEKS-XHNCKOQMSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H](N)C[N@@H+]1CCCOC(C)(C)C1 306437906 345298427 /nfs/dbraw/zinc/29/84/27/345298427.db2.gz FRHAXQQAHVICQY-VIFPVBQESA-N 1 3 186.299 0.835 20 0 ACADHO C[C@H](N)C[N@H+]1CCCOC(C)(C)C1 306437906 345298432 /nfs/dbraw/zinc/29/84/32/345298432.db2.gz FRHAXQQAHVICQY-VIFPVBQESA-N 1 3 186.299 0.835 20 0 ACADHO CN1CC=C(C[NH2+][C@H]2CCOC2)CC1 306443371 345303776 /nfs/dbraw/zinc/30/37/76/345303776.db2.gz MKVHCWPMGUZIDN-NSHDSACASA-N 1 3 196.294 0.627 20 0 ACADHO CN1CC=C(C[NH2+][C@@H]2CCOC2)CC1 306443370 345303826 /nfs/dbraw/zinc/30/38/26/345303826.db2.gz MKVHCWPMGUZIDN-LLVKDONJSA-N 1 3 196.294 0.627 20 0 ACADHO CC[C@@H]1C[N@@H+](CC(C)(C)N)C[C@H]1O 306463769 345324032 /nfs/dbraw/zinc/32/40/32/345324032.db2.gz ISIKTDVAYSXDQC-RKDXNWHRSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@@H]1C[N@H+](CC(C)(C)N)C[C@H]1O 306463769 345324030 /nfs/dbraw/zinc/32/40/30/345324030.db2.gz ISIKTDVAYSXDQC-RKDXNWHRSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@H]1C[N@H+](CC(C)(C)N)C[C@@H]1O 306463767 345324175 /nfs/dbraw/zinc/32/41/75/345324175.db2.gz ISIKTDVAYSXDQC-IUCAKERBSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@H]1C[N@@H+](CC(C)(C)N)C[C@@H]1O 306463767 345324176 /nfs/dbraw/zinc/32/41/76/345324176.db2.gz ISIKTDVAYSXDQC-IUCAKERBSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]1CN(C[C@@H]2C[C@H]2C)C[C@H]1[NH3+] 306474009 345338024 /nfs/dbraw/zinc/33/80/24/345338024.db2.gz VGZGLYFKMSFWHJ-DOLQZWNJSA-N 1 3 168.284 0.921 20 0 ACADHO C[C@H]1C[C@H]1CN1C[C@@H]([NH3+])[C@H](C)C1 306474012 345338381 /nfs/dbraw/zinc/33/83/81/345338381.db2.gz VGZGLYFKMSFWHJ-QCLAVDOMSA-N 1 3 168.284 0.921 20 0 ACADHO O[C@@H]1CCC[C@H]1[NH2+]C1CCNCC1 306499908 345373296 /nfs/dbraw/zinc/37/32/96/345373296.db2.gz LHMZPHKOQSZRES-NXEZZACHSA-N 1 3 184.283 0.241 20 0 ACADHO O[C@@H]1CCC[C@H]1NC1CC[NH2+]CC1 306499908 345373297 /nfs/dbraw/zinc/37/32/97/345373297.db2.gz LHMZPHKOQSZRES-NXEZZACHSA-N 1 3 184.283 0.241 20 0 ACADHO CC[C@@H](N)C(=O)N1CCC(C)([NH3+])CC1 306504366 345378657 /nfs/dbraw/zinc/37/86/57/345378657.db2.gz QYRFMCISJAKVPP-MRVPVSSYSA-N 1 3 199.298 0.064 20 0 ACADHO C[C@H](N)C(=O)N(C)C1CCC([NH3+])CC1 306507292 345380253 /nfs/dbraw/zinc/38/02/53/345380253.db2.gz XOZJCHNWEWXUNI-UEJVZZJDSA-N 1 3 199.298 0.062 20 0 ACADHO CC[C@@H](N)C(=O)N1CC[C@H]([NH3+])C[C@@H]1C 306508639 345380917 /nfs/dbraw/zinc/38/09/17/345380917.db2.gz AMYPYUKCOGBJIC-XHNCKOQMSA-N 1 3 199.298 0.062 20 0 ACADHO CC[C@@H](N)C(=O)N1CC[C@H]([NH3+])C[C@H]1C 306508637 345380925 /nfs/dbraw/zinc/38/09/25/345380925.db2.gz AMYPYUKCOGBJIC-HRDYMLBCSA-N 1 3 199.298 0.062 20 0 ACADHO CC[C@@H](N)C(=O)N1CC[C@@H]([NH3+])C[C@H]1C 306508638 345381000 /nfs/dbraw/zinc/38/10/00/345381000.db2.gz AMYPYUKCOGBJIC-IWSPIJDZSA-N 1 3 199.298 0.062 20 0 ACADHO CC[C@@H](N)C(=O)N1CC[C@@H]([NH3+])C[C@@H]1C 306508636 345381006 /nfs/dbraw/zinc/38/10/06/345381006.db2.gz AMYPYUKCOGBJIC-DJLDLDEBSA-N 1 3 199.298 0.062 20 0 ACADHO C[C@]1(CN2CC[C@@H](CO)C2)CC[NH2+]C1 306510394 345382037 /nfs/dbraw/zinc/38/20/37/345382037.db2.gz KYVAIGYUUUYQKE-MNOVXSKESA-N 1 3 198.310 0.300 20 0 ACADHO C[C@]1(CN2CC[C@H](CO)C2)CC[NH2+]C1 306510395 345382335 /nfs/dbraw/zinc/38/23/35/345382335.db2.gz KYVAIGYUUUYQKE-QWRGUYRKSA-N 1 3 198.310 0.300 20 0 ACADHO C[C@H]1CCN(C)CCN1CC(C)(C)[NH3+] 306511018 345382996 /nfs/dbraw/zinc/38/29/96/345382996.db2.gz MCXZVPJFALYNBC-JTQLQIEISA-N 1 3 199.342 0.750 20 0 ACADHO CCC[N@@H+]1C[C@H]2CCNC[C@H]2C1 306521158 345392670 /nfs/dbraw/zinc/39/26/70/345392670.db2.gz FSBXRUOQAIVOBQ-ZJUUUORDSA-N 1 3 168.284 0.938 20 0 ACADHO CCC[N@H+]1C[C@H]2CCNC[C@H]2C1 306521158 345392671 /nfs/dbraw/zinc/39/26/71/345392671.db2.gz FSBXRUOQAIVOBQ-ZJUUUORDSA-N 1 3 168.284 0.938 20 0 ACADHO C[C@@H](O)CN1CC[C@]2(CC[NH2+]C2)C1 306572510 345449672 /nfs/dbraw/zinc/44/96/72/345449672.db2.gz GTBOBDAIHKFHJU-ZJUUUORDSA-N 1 3 184.283 0.053 20 0 ACADHO C[C@@H](O)CN1CC[C@@]2(CC[NH2+]C2)C1 306572509 345449758 /nfs/dbraw/zinc/44/97/58/345449758.db2.gz GTBOBDAIHKFHJU-NXEZZACHSA-N 1 3 184.283 0.053 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN1C[C@H]2C[C@H]2C1 306581791 345458687 /nfs/dbraw/zinc/45/86/87/345458687.db2.gz CLXVQZFXICNICR-ZNSHCXBVSA-N 1 3 180.295 0.794 20 0 ACADHO CC(C)(O)CN1CCC(C)([NH3+])CC1 306611502 345485787 /nfs/dbraw/zinc/48/57/87/345485787.db2.gz GNGOFAAJIMIXDO-UHFFFAOYSA-N 1 3 186.299 0.571 20 0 ACADHO C[C@H](O)CN1CC[C@@]2(CC[N@H+](C)C2)C1 306638263 345506106 /nfs/dbraw/zinc/50/61/06/345506106.db2.gz BTNSPNWLRKFBLT-WDEREUQCSA-N 1 3 198.310 0.395 20 0 ACADHO C[C@H](O)CN1CC[C@@]2(CC[N@@H+](C)C2)C1 306638263 345506109 /nfs/dbraw/zinc/50/61/09/345506109.db2.gz BTNSPNWLRKFBLT-WDEREUQCSA-N 1 3 198.310 0.395 20 0 ACADHO C[C@H](C[NH3+])NC(=O)C1(N)CCCCC1 306649086 345516376 /nfs/dbraw/zinc/51/63/76/345516376.db2.gz FXPDFMLAKZHHLB-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO C[C@H]1C[C@H]1CN1C[C@@H]2C[NH2+]C[C@@H]2C1 306651038 345518378 /nfs/dbraw/zinc/51/83/78/345518378.db2.gz FWHXFGRODPDBNA-XWLWVQCSSA-N 1 3 180.295 0.794 20 0 ACADHO C[C@@H]1C[C@@H]1CN1C[C@@H]2C[NH2+]C[C@@H]2C1 306651037 345518488 /nfs/dbraw/zinc/51/84/88/345518488.db2.gz FWHXFGRODPDBNA-DBIOUOCHSA-N 1 3 180.295 0.794 20 0 ACADHO C[C@H]1C[C@@H]1CN1C[C@@H]2C[NH2+]C[C@@H]2C1 306651040 345518605 /nfs/dbraw/zinc/51/86/05/345518605.db2.gz FWHXFGRODPDBNA-ZRUFSTJUSA-N 1 3 180.295 0.794 20 0 ACADHO C[C@H](O)CN1CC[C@@]2(CC[NH2+]C2)C1 306653102 345519635 /nfs/dbraw/zinc/51/96/35/345519635.db2.gz GTBOBDAIHKFHJU-VHSXEESVSA-N 1 3 184.283 0.053 20 0 ACADHO C[C@H](O)CN1CC[C@]2(CC[NH2+]C2)C1 306653101 345519843 /nfs/dbraw/zinc/51/98/43/345519843.db2.gz GTBOBDAIHKFHJU-UWVGGRQHSA-N 1 3 184.283 0.053 20 0 ACADHO CC(C)[C@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 306657822 345523043 /nfs/dbraw/zinc/52/30/43/345523043.db2.gz IFBWEUQPCVGHKS-AXTSPUMRSA-N 1 3 168.284 0.838 20 0 ACADHO CC(C)[C@@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 306657827 345523563 /nfs/dbraw/zinc/52/35/63/345523563.db2.gz IFBWEUQPCVGHKS-IMSYWVGJSA-N 1 3 168.284 0.838 20 0 ACADHO C[C@@H]1CCC[C@@]1(C[NH3+])C1(O)CNC1 306660758 345525185 /nfs/dbraw/zinc/52/51/85/345525185.db2.gz NFHDRPFARPQTSC-BDAKNGLRSA-N 1 3 184.283 0.086 20 0 ACADHO C[C@H]1CCC[C@@]1(C[NH3+])C1(O)CNC1 306660760 345525271 /nfs/dbraw/zinc/52/52/71/345525271.db2.gz NFHDRPFARPQTSC-IUCAKERBSA-N 1 3 184.283 0.086 20 0 ACADHO C[C@H]1CCC[C@]1(C[NH3+])C1(O)CNC1 306660759 345525427 /nfs/dbraw/zinc/52/54/27/345525427.db2.gz NFHDRPFARPQTSC-DTWKUNHWSA-N 1 3 184.283 0.086 20 0 ACADHO C[C@@H]1CCC[C@]1(C[NH3+])C1(O)CNC1 306660761 345525467 /nfs/dbraw/zinc/52/54/67/345525467.db2.gz NFHDRPFARPQTSC-RKDXNWHRSA-N 1 3 184.283 0.086 20 0 ACADHO CC[C@H](N)C(=O)N1CCC(C)([NH3+])CC1 306674743 345536947 /nfs/dbraw/zinc/53/69/47/345536947.db2.gz QYRFMCISJAKVPP-QMMMGPOBSA-N 1 3 199.298 0.064 20 0 ACADHO CC1(C)C[N@H+](CCN)CCCO1 306693149 345551380 /nfs/dbraw/zinc/55/13/80/345551380.db2.gz QXGJSTNRPGBSPK-UHFFFAOYSA-N 1 3 172.272 0.446 20 0 ACADHO CC1(C)C[N@@H+](CCN)CCCO1 306693149 345551383 /nfs/dbraw/zinc/55/13/83/345551383.db2.gz QXGJSTNRPGBSPK-UHFFFAOYSA-N 1 3 172.272 0.446 20 0 ACADHO C[C@@H]1C[C@H]([NH3+])CN1C[C@@H]1CCOC1 306743745 345587198 /nfs/dbraw/zinc/58/71/98/345587198.db2.gz HIZFKZBJPOYCHE-UTLUCORTSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@@H]1C[C@@H]([NH3+])CN1C[C@@H]1CCOC1 306743743 345587434 /nfs/dbraw/zinc/58/74/34/345587434.db2.gz HIZFKZBJPOYCHE-KXUCPTDWSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@@H]1C[C@@H]([NH3+])CN1C[C@H]1CCOC1 306743744 345587642 /nfs/dbraw/zinc/58/76/42/345587642.db2.gz HIZFKZBJPOYCHE-OPRDCNLKSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@@H]1C[C@H]([NH3+])CN1C[C@H]1CCOC1 306743742 345587672 /nfs/dbraw/zinc/58/76/72/345587672.db2.gz HIZFKZBJPOYCHE-BBBLOLIVSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@H](N)C(=O)NCC1([NH3+])CCCCC1 306748173 345589839 /nfs/dbraw/zinc/58/98/39/345589839.db2.gz GSTPDAIPCKJTJN-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO CCCN1CC[C@H]2C[NH2+]C[C@@H]2C1 307004315 345746271 /nfs/dbraw/zinc/74/62/71/345746271.db2.gz DFJKOXVVPUKBAY-VHSXEESVSA-N 1 3 168.284 0.938 20 0 ACADHO CCCN1CC[C@@H]2C[NH2+]C[C@H]2C1 307004317 345746358 /nfs/dbraw/zinc/74/63/58/345746358.db2.gz DFJKOXVVPUKBAY-ZJUUUORDSA-N 1 3 168.284 0.938 20 0 ACADHO CCCN1CC[C@H]2C[NH2+]C[C@H]2C1 307004312 345746384 /nfs/dbraw/zinc/74/63/84/345746384.db2.gz DFJKOXVVPUKBAY-UWVGGRQHSA-N 1 3 168.284 0.938 20 0 ACADHO CCCN1CC[C@@H]2C[NH2+]C[C@@H]2C1 307004310 345746392 /nfs/dbraw/zinc/74/63/92/345746392.db2.gz DFJKOXVVPUKBAY-NXEZZACHSA-N 1 3 168.284 0.938 20 0 ACADHO CC[C@H](C)N1CCCO[C@@H](C[NH3+])C1 307094587 345806517 /nfs/dbraw/zinc/80/65/17/345806517.db2.gz FIFAQLHSMISEGF-UWVGGRQHSA-N 1 3 186.299 0.835 20 0 ACADHO CC[C@H](C)N1CCCO[C@H](C[NH3+])C1 307094618 345806638 /nfs/dbraw/zinc/80/66/38/345806638.db2.gz FIFAQLHSMISEGF-VHSXEESVSA-N 1 3 186.299 0.835 20 0 ACADHO C[C@@H]1NCC[C@@H](C)[C@@H]1[NH3+] 307146604 345839860 /nfs/dbraw/zinc/83/98/60/345839860.db2.gz HGIUBMLAKHXULU-VQVTYTSYSA-N 1 3 128.219 0.332 20 0 ACADHO C[C@@H]1CCN[C@H](C)[C@H]1[NH3+] 307146602 345839980 /nfs/dbraw/zinc/83/99/80/345839980.db2.gz HGIUBMLAKHXULU-QYNIQEEDSA-N 1 3 128.219 0.332 20 0 ACADHO C[C@@H]1CCN[C@H](C)[C@@H]1[NH3+] 307146601 345840025 /nfs/dbraw/zinc/84/00/25/345840025.db2.gz HGIUBMLAKHXULU-FSDSQADBSA-N 1 3 128.219 0.332 20 0 ACADHO C[C@@H]1NCC[C@@H](C)[C@H]1[NH3+] 307146599 345840044 /nfs/dbraw/zinc/84/00/44/345840044.db2.gz HGIUBMLAKHXULU-DSYKOEDSSA-N 1 3 128.219 0.332 20 0 ACADHO C[C@@H]1C[C@@H]([NH3+])CN1CC1CC1 307331741 345975795 /nfs/dbraw/zinc/97/57/95/345975795.db2.gz PPOODGLLZMUIKW-VXNVDRBHSA-N 1 3 154.257 0.818 20 0 ACADHO C[C@H]1C[C@H]([NH3+])CN1CC1CC1 307331739 345975849 /nfs/dbraw/zinc/97/58/49/345975849.db2.gz PPOODGLLZMUIKW-CBAPKCEASA-N 1 3 154.257 0.818 20 0 ACADHO C[C@@H]1C[C@H]([NH3+])CN1CC1CC1 307331738 345975867 /nfs/dbraw/zinc/97/58/67/345975867.db2.gz PPOODGLLZMUIKW-APPZFPTMSA-N 1 3 154.257 0.818 20 0 ACADHO C[C@H]1C[C@@H]([NH3+])CN1CC1CC1 307331740 345976310 /nfs/dbraw/zinc/97/63/10/345976310.db2.gz PPOODGLLZMUIKW-IONNQARKSA-N 1 3 154.257 0.818 20 0 ACADHO C1COCC[C@@H]([NH2+][C@H]2CCNC2)C1 307336066 345978872 /nfs/dbraw/zinc/97/88/72/345978872.db2.gz NNHJPKIXIVNPSU-UWVGGRQHSA-N 1 3 184.283 0.507 20 0 ACADHO C1COCC[C@@H]([NH2+][C@@H]2CCNC2)C1 307336067 345978907 /nfs/dbraw/zinc/97/89/07/345978907.db2.gz NNHJPKIXIVNPSU-VHSXEESVSA-N 1 3 184.283 0.507 20 0 ACADHO C1COCC[C@H]([NH2+][C@@H]2CCNC2)C1 307336065 345979085 /nfs/dbraw/zinc/97/90/85/345979085.db2.gz NNHJPKIXIVNPSU-NXEZZACHSA-N 1 3 184.283 0.507 20 0 ACADHO C1COCC[C@H]([NH2+][C@H]2CCNC2)C1 307336068 345979178 /nfs/dbraw/zinc/97/91/78/345979178.db2.gz NNHJPKIXIVNPSU-ZJUUUORDSA-N 1 3 184.283 0.507 20 0 ACADHO CCCN1C[C@H]([NH3+])C[C@@H]1C 307514687 346085106 /nfs/dbraw/zinc/08/51/06/346085106.db2.gz RNHSDWXOZZVNQN-JGVFFNPUSA-N 1 3 142.246 0.818 20 0 ACADHO CN(C[C@@H]1CCOC1)C1CC([NH3+])C1 307638956 346162076 /nfs/dbraw/zinc/16/20/76/346162076.db2.gz ZBJPGCAAWNXILR-IDKOKCKLSA-N 1 3 184.283 0.444 20 0 ACADHO C[N@H+](C[C@@H]1CCOC1)C1CC(N)C1 307638956 346162077 /nfs/dbraw/zinc/16/20/77/346162077.db2.gz ZBJPGCAAWNXILR-IDKOKCKLSA-N 1 3 184.283 0.444 20 0 ACADHO C[N@@H+](C[C@@H]1CCOC1)C1CC(N)C1 307638956 346162079 /nfs/dbraw/zinc/16/20/79/346162079.db2.gz ZBJPGCAAWNXILR-IDKOKCKLSA-N 1 3 184.283 0.444 20 0 ACADHO CC1(C)[C@H]2C[N@H+](CCCN)C[C@H]21 307638609 346162125 /nfs/dbraw/zinc/16/21/25/346162125.db2.gz YJCJKXBJCPCXOL-DTORHVGOSA-N 1 3 168.284 0.923 20 0 ACADHO CC1(C)[C@H]2C[N@@H+](CCCN)C[C@H]21 307638609 346162127 /nfs/dbraw/zinc/16/21/27/346162127.db2.gz YJCJKXBJCPCXOL-DTORHVGOSA-N 1 3 168.284 0.923 20 0 ACADHO CN(C[C@H]1CCOC1)C1CC([NH3+])C1 307638959 346162423 /nfs/dbraw/zinc/16/24/23/346162423.db2.gz ZBJPGCAAWNXILR-XNWIYYODSA-N 1 3 184.283 0.444 20 0 ACADHO C[N@H+](C[C@H]1CCOC1)C1CC(N)C1 307638959 346162428 /nfs/dbraw/zinc/16/24/28/346162428.db2.gz ZBJPGCAAWNXILR-XNWIYYODSA-N 1 3 184.283 0.444 20 0 ACADHO C[N@@H+](C[C@H]1CCOC1)C1CC(N)C1 307638959 346162430 /nfs/dbraw/zinc/16/24/30/346162430.db2.gz ZBJPGCAAWNXILR-XNWIYYODSA-N 1 3 184.283 0.444 20 0 ACADHO CN1CCC(O)(C2(C[NH3+])CC2)CC1 307657383 346168242 /nfs/dbraw/zinc/16/82/42/346168242.db2.gz BJPIXAACJLLPTK-UHFFFAOYSA-N 1 3 184.283 0.182 20 0 ACADHO C[C@@H](O)C[N@@H+]1C[C@@H]2CCN(C)C[C@@H]2C1 307672902 346175288 /nfs/dbraw/zinc/17/52/88/346175288.db2.gz ZKSAEIBTGCFCBA-OUAUKWLOSA-N 1 3 198.310 0.251 20 0 ACADHO C[C@@H](O)C[N@H+]1C[C@@H]2CCN(C)C[C@@H]2C1 307672902 346175291 /nfs/dbraw/zinc/17/52/91/346175291.db2.gz ZKSAEIBTGCFCBA-OUAUKWLOSA-N 1 3 198.310 0.251 20 0 ACADHO C[C@@H](O)C[N@@H+]1C[C@H]2CCN(C)C[C@H]2C1 307672901 346175588 /nfs/dbraw/zinc/17/55/88/346175588.db2.gz ZKSAEIBTGCFCBA-MXWKQRLJSA-N 1 3 198.310 0.251 20 0 ACADHO C[C@@H](O)C[N@H+]1C[C@H]2CCN(C)C[C@H]2C1 307672901 346175590 /nfs/dbraw/zinc/17/55/90/346175590.db2.gz ZKSAEIBTGCFCBA-MXWKQRLJSA-N 1 3 198.310 0.251 20 0 ACADHO C[C@H](N)C[N@@H+]1CC[C@@]2(CCOC2)C1 307709674 346196465 /nfs/dbraw/zinc/19/64/65/346196465.db2.gz NCTZZAAOVOQBKV-VHSXEESVSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@H](N)C[N@H+]1CC[C@@]2(CCOC2)C1 307709674 346196466 /nfs/dbraw/zinc/19/64/66/346196466.db2.gz NCTZZAAOVOQBKV-VHSXEESVSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@H](N)C[N@H+]1CC[C@]2(CCOC2)C1 307709673 346196581 /nfs/dbraw/zinc/19/65/81/346196581.db2.gz NCTZZAAOVOQBKV-UWVGGRQHSA-N 1 3 184.283 0.446 20 0 ACADHO C[C@H](N)C(=O)N1CCCC[C@@H]1CC[NH3+] 309012155 346320059 /nfs/dbraw/zinc/32/00/59/346320059.db2.gz SGKNFDVVKVYKNO-DTWKUNHWSA-N 1 3 199.298 0.064 20 0 ACADHO CC[C@H](N)C(=O)N1CCCC[C@@H]1C[NH3+] 309093784 346320112 /nfs/dbraw/zinc/32/01/12/346320112.db2.gz BZAWPOAHXPRKBR-BDAKNGLRSA-N 1 3 199.298 0.064 20 0 ACADHO CC[C@H](N)C(=O)N1CCCC[C@H]1C[NH3+] 309093786 346320255 /nfs/dbraw/zinc/32/02/55/346320255.db2.gz BZAWPOAHXPRKBR-IUCAKERBSA-N 1 3 199.298 0.064 20 0 ACADHO C[C@H](N)C(=O)N1CCCC[C@H]1CC[NH3+] 309012159 346320442 /nfs/dbraw/zinc/32/04/42/346320442.db2.gz SGKNFDVVKVYKNO-IUCAKERBSA-N 1 3 199.298 0.064 20 0 ACADHO CN1CCC[C@H]1CC[N@@H+]1CC[C@H](O)C1 334145655 346326862 /nfs/dbraw/zinc/32/68/62/346326862.db2.gz MNBCYBRQTJWNSA-QWRGUYRKSA-N 1 3 198.310 0.537 20 0 ACADHO CN1CCC[C@H]1CC[N@H+]1CC[C@H](O)C1 334145655 346326865 /nfs/dbraw/zinc/32/68/65/346326865.db2.gz MNBCYBRQTJWNSA-QWRGUYRKSA-N 1 3 198.310 0.537 20 0 ACADHO CN1CCC[C@@H]1CC[N@H+]1CC[C@H](O)C1 334145654 346327231 /nfs/dbraw/zinc/32/72/31/346327231.db2.gz MNBCYBRQTJWNSA-MNOVXSKESA-N 1 3 198.310 0.537 20 0 ACADHO CC1CC([NH2+]C[C@H]2CNCCCO2)C1 334873889 346368146 /nfs/dbraw/zinc/36/81/46/346368146.db2.gz KHOMVQOEGKEVAM-VQXHTEKXSA-N 1 3 198.310 0.753 20 0 ACADHO CC1CC(NC[C@H]2C[NH2+]CCCO2)C1 334873889 346368147 /nfs/dbraw/zinc/36/81/47/346368147.db2.gz KHOMVQOEGKEVAM-VQXHTEKXSA-N 1 3 198.310 0.753 20 0 ACADHO CC1CC([NH2+]C[C@@H]2CNCCCO2)C1 334873881 346368239 /nfs/dbraw/zinc/36/82/39/346368239.db2.gz KHOMVQOEGKEVAM-ILDUYXDCSA-N 1 3 198.310 0.753 20 0 ACADHO CC1CC(NC[C@@H]2C[NH2+]CCCO2)C1 334873881 346368241 /nfs/dbraw/zinc/36/82/41/346368241.db2.gz KHOMVQOEGKEVAM-ILDUYXDCSA-N 1 3 198.310 0.753 20 0 ACADHO CN(C)C[C@H]1CC[N@@H+]([C@H]2CCOC2)C1 334888632 346368812 /nfs/dbraw/zinc/36/88/12/346368812.db2.gz IJYRRQUQCJYDOP-MNOVXSKESA-N 1 3 198.310 0.659 20 0 ACADHO CN(C)C[C@H]1CC[N@H+]([C@H]2CCOC2)C1 334888632 346368814 /nfs/dbraw/zinc/36/88/14/346368814.db2.gz IJYRRQUQCJYDOP-MNOVXSKESA-N 1 3 198.310 0.659 20 0 ACADHO CN(C)C[C@H]1CC[N@@H+]([C@@H]2CCOC2)C1 334888630 346368867 /nfs/dbraw/zinc/36/88/67/346368867.db2.gz IJYRRQUQCJYDOP-GHMZBOCLSA-N 1 3 198.310 0.659 20 0 ACADHO CN(C)C[C@H]1CC[N@H+]([C@@H]2CCOC2)C1 334888630 346368868 /nfs/dbraw/zinc/36/88/68/346368868.db2.gz IJYRRQUQCJYDOP-GHMZBOCLSA-N 1 3 198.310 0.659 20 0 ACADHO CN(C)C[C@@H]1CC[N@@H+]([C@@H]2CCOC2)C1 334888636 346368956 /nfs/dbraw/zinc/36/89/56/346368956.db2.gz IJYRRQUQCJYDOP-WDEREUQCSA-N 1 3 198.310 0.659 20 0 ACADHO CN(C)C[C@@H]1CC[N@H+]([C@@H]2CCOC2)C1 334888636 346368958 /nfs/dbraw/zinc/36/89/58/346368958.db2.gz IJYRRQUQCJYDOP-WDEREUQCSA-N 1 3 198.310 0.659 20 0 ACADHO CN(C)C[C@@H]1CC[N@@H+]([C@H]2CCOC2)C1 334888633 346369310 /nfs/dbraw/zinc/36/93/10/346369310.db2.gz IJYRRQUQCJYDOP-QWRGUYRKSA-N 1 3 198.310 0.659 20 0 ACADHO CN(C)C[C@@H]1CC[N@H+]([C@H]2CCOC2)C1 334888633 346369313 /nfs/dbraw/zinc/36/93/13/346369313.db2.gz IJYRRQUQCJYDOP-QWRGUYRKSA-N 1 3 198.310 0.659 20 0 ACADHO CN(CC[NH3+])C(=O)C1(N)CCCCC1 334959621 346371155 /nfs/dbraw/zinc/37/11/55/346371155.db2.gz BUBPLMYMTKRNQM-UHFFFAOYSA-N 1 3 199.298 0.065 20 0 ACADHO C[C@]1(CNC2CCOCC2)CC[NH2+]C1 335447708 346397321 /nfs/dbraw/zinc/39/73/21/346397321.db2.gz ITUNWAUEKNZZAK-NSHDSACASA-N 1 3 198.310 0.755 20 0 ACADHO C[C@@]1(CNC2CCOCC2)CC[NH2+]C1 335447707 346397341 /nfs/dbraw/zinc/39/73/41/346397341.db2.gz ITUNWAUEKNZZAK-LLVKDONJSA-N 1 3 198.310 0.755 20 0 ACADHO C[C@H]1CN(C2CC2)C[C@@H]1NC1C[NH2+]C1 335525728 346402950 /nfs/dbraw/zinc/40/29/50/346402950.db2.gz RLEJLLQYEHMQGI-KWQFWETISA-N 1 3 195.310 0.031 20 0 ACADHO C[C@H]1CN(C2CC2)C[C@H]1NC1C[NH2+]C1 335525726 346403079 /nfs/dbraw/zinc/40/30/79/346403079.db2.gz RLEJLLQYEHMQGI-GZMMTYOYSA-N 1 3 195.310 0.031 20 0 ACADHO CCC1CC(N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 335562389 346405293 /nfs/dbraw/zinc/40/52/93/346405293.db2.gz VMXDEYKSPVSABR-AUYFUSPOSA-N 1 3 180.295 0.982 20 0 ACADHO COC1(CN[C@H](C)C[NH3+])CCCC1 379397894 346516069 /nfs/dbraw/zinc/51/60/69/346516069.db2.gz YROSJYFDTTYPAK-SECBINFHSA-N 1 3 186.299 0.882 20 0 ACADHO CC(C)(N)C[NH2+]CC1=CCCOC1 379737070 346528978 /nfs/dbraw/zinc/52/89/78/346528978.db2.gz QHDCEFMNPTZXLD-UHFFFAOYSA-N 1 3 184.283 0.660 20 0 ACADHO C[C@@H](C[NH3+])CNCC1=CCCOC1 379734293 346529280 /nfs/dbraw/zinc/52/92/80/346529280.db2.gz CSXUXHOWMRWJEF-VIFPVBQESA-N 1 3 184.283 0.518 20 0 ACADHO C[C@@H]1OCC[C@H]1C[N@H+](C)CCCN 382066722 346532270 /nfs/dbraw/zinc/53/22/70/346532270.db2.gz QUSMTZYROIAYGB-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@@H]1OCC[C@H]1C[N@@H+](C)CCCN 382066722 346532273 /nfs/dbraw/zinc/53/22/73/346532273.db2.gz QUSMTZYROIAYGB-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@@H]1OCC[C@H]1CN(C)CCC[NH3+] 382066722 346532275 /nfs/dbraw/zinc/53/22/75/346532275.db2.gz QUSMTZYROIAYGB-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@H]1OCC[C@@H]1C[N@H+](C)CCCN 382066721 346532356 /nfs/dbraw/zinc/53/23/56/346532356.db2.gz QUSMTZYROIAYGB-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@H]1OCC[C@@H]1C[N@@H+](C)CCCN 382066721 346532359 /nfs/dbraw/zinc/53/23/59/346532359.db2.gz QUSMTZYROIAYGB-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@H]1OCC[C@@H]1CN(C)CCC[NH3+] 382066721 346532360 /nfs/dbraw/zinc/53/23/60/346532360.db2.gz QUSMTZYROIAYGB-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@@H]1OCC[C@@H]1C[N@H+](C)CCCN 382066724 346532579 /nfs/dbraw/zinc/53/25/79/346532579.db2.gz QUSMTZYROIAYGB-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@@H]1OCC[C@@H]1C[N@@H+](C)CCCN 382066724 346532582 /nfs/dbraw/zinc/53/25/82/346532582.db2.gz QUSMTZYROIAYGB-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@@H]1OCC[C@@H]1CN(C)CCC[NH3+] 382066724 346532585 /nfs/dbraw/zinc/53/25/85/346532585.db2.gz QUSMTZYROIAYGB-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@H]1OCC[C@H]1C[N@H+](C)CCCN 382066725 346532644 /nfs/dbraw/zinc/53/26/44/346532644.db2.gz QUSMTZYROIAYGB-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@H]1OCC[C@H]1C[N@@H+](C)CCCN 382066725 346532646 /nfs/dbraw/zinc/53/26/46/346532646.db2.gz QUSMTZYROIAYGB-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@H]1OCC[C@H]1CN(C)CCC[NH3+] 382066725 346532648 /nfs/dbraw/zinc/53/26/48/346532648.db2.gz QUSMTZYROIAYGB-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO CC(C#N)C(=O)N1CC(C[NH+](C)C)C1 382179461 346533106 /nfs/dbraw/zinc/53/31/06/346533106.db2.gz NBTUGVWTCYDWIP-MRVPVSSYSA-N 1 3 195.266 0.166 20 0 ACADHO CC(C#N)C(=O)N1CC(C[NH+](C)C)C1 382179473 346533173 /nfs/dbraw/zinc/53/31/73/346533173.db2.gz NBTUGVWTCYDWIP-QMMMGPOBSA-N 1 3 195.266 0.166 20 0 ACADHO CN1CCC(O)(C[NH2+]CC2CC2)CC1 389316635 346572423 /nfs/dbraw/zinc/57/24/23/346572423.db2.gz QLVQCJLRDIDBBD-UHFFFAOYSA-N 1 3 198.310 0.443 20 0 ACADHO COC[C@@H](NCC[C@H](C)[NH3+])C1CC1 397934378 346593511 /nfs/dbraw/zinc/59/35/11/346593511.db2.gz CZVYMMYXELJZPU-WCBMZHEXSA-N 1 3 186.299 0.738 20 0 ACADHO COC[C@H](NCC[C@H](C)[NH3+])C1CC1 397934379 346593760 /nfs/dbraw/zinc/59/37/60/346593760.db2.gz CZVYMMYXELJZPU-WPRPVWTQSA-N 1 3 186.299 0.738 20 0 ACADHO CC1(CO)CCN(CCC[NH3+])CC1 402936228 346633520 /nfs/dbraw/zinc/63/35/20/346633520.db2.gz VJFPJHUVKIKBPG-UHFFFAOYSA-N 1 3 186.299 0.430 20 0 ACADHO CC1(C)[C@@H](N[C@H]2CCOC2)C[C@H]1[NH3+] 405289390 346662673 /nfs/dbraw/zinc/66/26/73/346662673.db2.gz INEMZYKHPRVUFP-YIZRAAEISA-N 1 3 184.283 0.491 20 0 ACADHO CC1(C)[C@@H]([NH2+][C@H]2CCOC2)C[C@H]1N 405289390 346662675 /nfs/dbraw/zinc/66/26/75/346662675.db2.gz INEMZYKHPRVUFP-YIZRAAEISA-N 1 3 184.283 0.491 20 0 ACADHO CC1(C)[C@H]([NH3+])C[C@H]1N[C@H]1CCOC1 405289384 346662932 /nfs/dbraw/zinc/66/29/32/346662932.db2.gz INEMZYKHPRVUFP-DJLDLDEBSA-N 1 3 184.283 0.491 20 0 ACADHO CC1(C)[C@H](N)C[C@H]1[NH2+][C@H]1CCOC1 405289384 346662936 /nfs/dbraw/zinc/66/29/36/346662936.db2.gz INEMZYKHPRVUFP-DJLDLDEBSA-N 1 3 184.283 0.491 20 0 ACADHO CCN[C@@H]1C[C@H]([NH3+])C1(C)C 405378492 346664688 /nfs/dbraw/zinc/66/46/88/346664688.db2.gz IIZHEISFBWYYRH-NKWVEPMBSA-N 1 3 142.246 0.722 20 0 ACADHO CCN[C@H]1C[C@H]([NH3+])C1(C)C 405378491 346664906 /nfs/dbraw/zinc/66/49/06/346664906.db2.gz IIZHEISFBWYYRH-BQBZGAKWSA-N 1 3 142.246 0.722 20 0 ACADHO CCN[C@@H]1C[C@@H]([NH3+])C1(C)C 405378493 346664981 /nfs/dbraw/zinc/66/49/81/346664981.db2.gz IIZHEISFBWYYRH-RNFRBKRXSA-N 1 3 142.246 0.722 20 0 ACADHO CCN[C@H]1C[C@@H]([NH3+])C1(C)C 405378494 346664987 /nfs/dbraw/zinc/66/49/87/346664987.db2.gz IIZHEISFBWYYRH-RQJHMYQMSA-N 1 3 142.246 0.722 20 0 ACADHO NCCC[N@@H+]1CC[C@@H](CF)C1 409431083 346691409 /nfs/dbraw/zinc/69/14/09/346691409.db2.gz RTLIYSUWZAONNK-QMMMGPOBSA-N 1 3 160.236 0.627 20 0 ACADHO NCCC[N@@H+]1CC[C@H](CF)C1 409431082 346691504 /nfs/dbraw/zinc/69/15/04/346691504.db2.gz RTLIYSUWZAONNK-MRVPVSSYSA-N 1 3 160.236 0.627 20 0 ACADHO [NH3+]CCCN1CC[C@@H](CF)C1 409431083 346691406 /nfs/dbraw/zinc/69/14/06/346691406.db2.gz RTLIYSUWZAONNK-QMMMGPOBSA-N 1 3 160.236 0.627 20 0 ACADHO NCCC[N@H+]1CC[C@@H](CF)C1 409431083 346691413 /nfs/dbraw/zinc/69/14/13/346691413.db2.gz RTLIYSUWZAONNK-QMMMGPOBSA-N 1 3 160.236 0.627 20 0 ACADHO [NH3+]CCCN1CC[C@H](CF)C1 409431082 346691500 /nfs/dbraw/zinc/69/15/00/346691500.db2.gz RTLIYSUWZAONNK-MRVPVSSYSA-N 1 3 160.236 0.627 20 0 ACADHO NCCC[N@H+]1CC[C@H](CF)C1 409431082 346691508 /nfs/dbraw/zinc/69/15/08/346691508.db2.gz RTLIYSUWZAONNK-MRVPVSSYSA-N 1 3 160.236 0.627 20 0 ACADHO NCCC[N@H+]1C[C@@H]2CCC[C@]2(CO)C1 409433302 346695950 /nfs/dbraw/zinc/69/59/50/346695950.db2.gz MLMNENORIQGDOT-WDEREUQCSA-N 1 3 198.310 0.430 20 0 ACADHO [NH3+]CCCN1C[C@@H]2CCC[C@]2(CO)C1 409433302 346695946 /nfs/dbraw/zinc/69/59/46/346695946.db2.gz MLMNENORIQGDOT-WDEREUQCSA-N 1 3 198.310 0.430 20 0 ACADHO NCCC[N@@H+]1C[C@@H]2CCC[C@]2(CO)C1 409433302 346695947 /nfs/dbraw/zinc/69/59/47/346695947.db2.gz MLMNENORIQGDOT-WDEREUQCSA-N 1 3 198.310 0.430 20 0 ACADHO CN[C@@H]1CCCC[C@@H]1C(N)=[NH2+] 584880691 346747793 /nfs/dbraw/zinc/74/77/93/346747793.db2.gz ANCWURFWTBHVEZ-NKWVEPMBSA-N 1 3 155.245 0.701 20 0 ACADHO CN[C@H]1CCCC[C@H]1C(N)=[NH2+] 584880694 346747819 /nfs/dbraw/zinc/74/78/19/346747819.db2.gz ANCWURFWTBHVEZ-RQJHMYQMSA-N 1 3 155.245 0.701 20 0 ACADHO CN[C@@H]1CCCC[C@H]1C(N)=[NH2+] 584880693 346747884 /nfs/dbraw/zinc/74/78/84/346747884.db2.gz ANCWURFWTBHVEZ-RNFRBKRXSA-N 1 3 155.245 0.701 20 0 ACADHO NC(=[NH2+])c1ccc2c(c1)CNCC2 584880663 346747894 /nfs/dbraw/zinc/74/78/94/346747894.db2.gz AKAWVMUCDBUREQ-UHFFFAOYSA-N 1 3 175.235 0.616 20 0 ACADHO CN[C@H]1CCCC[C@@H]1C(N)=[NH2+] 584880682 346747919 /nfs/dbraw/zinc/74/79/19/346747919.db2.gz ANCWURFWTBHVEZ-BQBZGAKWSA-N 1 3 155.245 0.701 20 0 ACADHO CN[C@H]1CCC[C@@H]1C(N)=[NH2+] 584881391 346748351 /nfs/dbraw/zinc/74/83/51/346748351.db2.gz RGYYBPIPYCPTBW-WDSKDSINSA-N 1 3 141.218 0.310 20 0 ACADHO CN[C@H]1CCC[C@H]1C(N)=[NH2+] 584881390 346748397 /nfs/dbraw/zinc/74/83/97/346748397.db2.gz RGYYBPIPYCPTBW-RITPCOANSA-N 1 3 141.218 0.310 20 0 ACADHO CN[C@@H]1CCC[C@H]1C(N)=[NH2+] 584881389 346748405 /nfs/dbraw/zinc/74/84/05/346748405.db2.gz RGYYBPIPYCPTBW-PHDIDXHHSA-N 1 3 141.218 0.310 20 0 ACADHO CN[C@@H]1CCC[C@@H]1C(N)=[NH2+] 584881383 346748508 /nfs/dbraw/zinc/74/85/08/346748508.db2.gz RGYYBPIPYCPTBW-NTSWFWBYSA-N 1 3 141.218 0.310 20 0 ACADHO CC[C@H](CNC(N)=[NH2+])N1CCCC1 589260387 346770090 /nfs/dbraw/zinc/77/00/90/346770090.db2.gz SURBROQWRMBWNI-MRVPVSSYSA-N 1 3 184.287 0.344 20 0 ACADHO CC[C@@H](CNC(N)=[NH2+])N1CCCC1 589260388 346770171 /nfs/dbraw/zinc/77/01/71/346770171.db2.gz SURBROQWRMBWNI-QMMMGPOBSA-N 1 3 184.287 0.344 20 0 ACADHO CSCCN[C@H]1CCC[C@H]1[NH3+] 596652455 346879166 /nfs/dbraw/zinc/87/91/66/346879166.db2.gz URHHNDMLFJYFEG-SFYZADRCSA-N 1 3 174.313 0.819 20 0 ACADHO CSCCN[C@@H]1CCC[C@H]1[NH3+] 596652453 346879403 /nfs/dbraw/zinc/87/94/03/346879403.db2.gz URHHNDMLFJYFEG-HTQZYQBOSA-N 1 3 174.313 0.819 20 0 ACADHO CSCCN[C@@H](C)C1C[NH2+]C1 596651046 346879446 /nfs/dbraw/zinc/87/94/46/346879446.db2.gz OFCNPYLLJVDUSR-ZETCQYMHSA-N 1 3 174.313 0.547 20 0 ACADHO CSCC[NH2+][C@@H](C)C1CNC1 596651046 346879448 /nfs/dbraw/zinc/87/94/48/346879448.db2.gz OFCNPYLLJVDUSR-ZETCQYMHSA-N 1 3 174.313 0.547 20 0 ACADHO CSCCN[C@H]1CCC[C@@H]1[NH3+] 596652456 346879504 /nfs/dbraw/zinc/87/95/04/346879504.db2.gz URHHNDMLFJYFEG-YUMQZZPRSA-N 1 3 174.313 0.819 20 0 ACADHO CSCCN[C@H](C)C1C[NH2+]C1 596651045 346879531 /nfs/dbraw/zinc/87/95/31/346879531.db2.gz OFCNPYLLJVDUSR-SSDOTTSWSA-N 1 3 174.313 0.547 20 0 ACADHO CSCC[NH2+][C@H](C)C1CNC1 596651045 346879534 /nfs/dbraw/zinc/87/95/34/346879534.db2.gz OFCNPYLLJVDUSR-SSDOTTSWSA-N 1 3 174.313 0.547 20 0 ACADHO CSCCN[C@@H]1CCC[C@@H]1[NH3+] 596652454 346879576 /nfs/dbraw/zinc/87/95/76/346879576.db2.gz URHHNDMLFJYFEG-JGVFFNPUSA-N 1 3 174.313 0.819 20 0 ACADHO COCC[N@@H+]1CC[C@H](CN(C)C)C1 603557273 346956550 /nfs/dbraw/zinc/95/65/50/346956550.db2.gz AEHYCXHCJSCQLV-SNVBAGLBSA-N 1 3 186.299 0.516 20 0 ACADHO COCC[N@H+]1CC[C@H](CN(C)C)C1 603557273 346956552 /nfs/dbraw/zinc/95/65/52/346956552.db2.gz AEHYCXHCJSCQLV-SNVBAGLBSA-N 1 3 186.299 0.516 20 0 ACADHO COCC[N@@H+]1CC[C@@H](CN(C)C)C1 603557272 346956620 /nfs/dbraw/zinc/95/66/20/346956620.db2.gz AEHYCXHCJSCQLV-JTQLQIEISA-N 1 3 186.299 0.516 20 0 ACADHO COCC[N@H+]1CC[C@@H](CN(C)C)C1 603557272 346956621 /nfs/dbraw/zinc/95/66/21/346956621.db2.gz AEHYCXHCJSCQLV-JTQLQIEISA-N 1 3 186.299 0.516 20 0 ACADHO CO[C@H](C)[C@@H](C)NCC[C@H](C)[NH3+] 622045223 347238702 /nfs/dbraw/zinc/23/87/02/347238702.db2.gz HTNATEJVZGSNTR-DJLDLDEBSA-N 1 3 174.288 0.737 20 0 ACADHO COC[C@H](C)[N@@H+]1C[C@@H]2CCC[C@]2(N)C1 621783177 347232957 /nfs/dbraw/zinc/23/29/57/347232957.db2.gz YFMVCMTVEOWLRB-DCAQKATOSA-N 1 3 198.310 0.835 20 0 ACADHO COC[C@H](C)[N@H+]1C[C@@H]2CCC[C@]2(N)C1 621783177 347232959 /nfs/dbraw/zinc/23/29/59/347232959.db2.gz YFMVCMTVEOWLRB-DCAQKATOSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]([NH3+])CN1CCN(C)CC1(C)C 621776348 347233130 /nfs/dbraw/zinc/23/31/30/347233130.db2.gz JKZWYDKVQBPRIR-VIFPVBQESA-N 1 3 185.315 0.360 20 0 ACADHO COC[C@H](C)[N@@H+]1C[C@H]2CCC[C@]2(N)C1 621783176 347233228 /nfs/dbraw/zinc/23/32/28/347233228.db2.gz YFMVCMTVEOWLRB-AXFHLTTASA-N 1 3 198.310 0.835 20 0 ACADHO COC[C@H](C)[N@H+]1C[C@H]2CCC[C@]2(N)C1 621783176 347233229 /nfs/dbraw/zinc/23/32/29/347233229.db2.gz YFMVCMTVEOWLRB-AXFHLTTASA-N 1 3 198.310 0.835 20 0 ACADHO COC[C@H](C)[N@@H+]1C[C@H]2CCC[C@@]2(N)C1 621783179 347233438 /nfs/dbraw/zinc/23/34/38/347233438.db2.gz YFMVCMTVEOWLRB-HBNTYKKESA-N 1 3 198.310 0.835 20 0 ACADHO COC[C@H](C)[N@H+]1C[C@H]2CCC[C@@]2(N)C1 621783179 347233442 /nfs/dbraw/zinc/23/34/42/347233442.db2.gz YFMVCMTVEOWLRB-HBNTYKKESA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]([NH3+])CN1CCN(C)CC1(C)C 621776347 347233515 /nfs/dbraw/zinc/23/35/15/347233515.db2.gz JKZWYDKVQBPRIR-SECBINFHSA-N 1 3 185.315 0.360 20 0 ACADHO COC[C@H](C)[N@@H+]1C[C@@H]2CCC[C@@]2(N)C1 621783178 347233615 /nfs/dbraw/zinc/23/36/15/347233615.db2.gz YFMVCMTVEOWLRB-GARJFASQSA-N 1 3 198.310 0.835 20 0 ACADHO COC[C@H](C)[N@H+]1C[C@@H]2CCC[C@@]2(N)C1 621783178 347233618 /nfs/dbraw/zinc/23/36/18/347233618.db2.gz YFMVCMTVEOWLRB-GARJFASQSA-N 1 3 198.310 0.835 20 0 ACADHO COCCC[N@@H+]1C[C@H]2CCC[C@]2(N)C1 621784769 347234463 /nfs/dbraw/zinc/23/44/63/347234463.db2.gz UYMXZGGISIBGLL-MNOVXSKESA-N 1 3 198.310 0.836 20 0 ACADHO COCCC[N@H+]1C[C@H]2CCC[C@]2(N)C1 621784769 347234466 /nfs/dbraw/zinc/23/44/66/347234466.db2.gz UYMXZGGISIBGLL-MNOVXSKESA-N 1 3 198.310 0.836 20 0 ACADHO COCCC[N@@H+]1C[C@@H]2CCC[C@@]2(N)C1 621784771 347234648 /nfs/dbraw/zinc/23/46/48/347234648.db2.gz UYMXZGGISIBGLL-WDEREUQCSA-N 1 3 198.310 0.836 20 0 ACADHO COCCC[N@H+]1C[C@@H]2CCC[C@@]2(N)C1 621784771 347234650 /nfs/dbraw/zinc/23/46/50/347234650.db2.gz UYMXZGGISIBGLL-WDEREUQCSA-N 1 3 198.310 0.836 20 0 ACADHO COCCC[N@@H+]1C[C@H]2CCC[C@@]2(N)C1 621784768 347234771 /nfs/dbraw/zinc/23/47/71/347234771.db2.gz UYMXZGGISIBGLL-GHMZBOCLSA-N 1 3 198.310 0.836 20 0 ACADHO COCCC[N@H+]1C[C@H]2CCC[C@@]2(N)C1 621784768 347234773 /nfs/dbraw/zinc/23/47/73/347234773.db2.gz UYMXZGGISIBGLL-GHMZBOCLSA-N 1 3 198.310 0.836 20 0 ACADHO COCCC[N@@H+]1C[C@@H]2CCC[C@]2(N)C1 621784770 347234839 /nfs/dbraw/zinc/23/48/39/347234839.db2.gz UYMXZGGISIBGLL-QWRGUYRKSA-N 1 3 198.310 0.836 20 0 ACADHO COCCC[N@H+]1C[C@@H]2CCC[C@]2(N)C1 621784770 347234842 /nfs/dbraw/zinc/23/48/42/347234842.db2.gz UYMXZGGISIBGLL-QWRGUYRKSA-N 1 3 198.310 0.836 20 0 ACADHO C[C@@H]1CC[N@@H+](CCCN)C[C@@H]1CO 622004542 347235516 /nfs/dbraw/zinc/23/55/16/347235516.db2.gz QIEVARNHMJIOKN-NXEZZACHSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@@H]1CCN(CCC[NH3+])C[C@@H]1CO 622004542 347235513 /nfs/dbraw/zinc/23/55/13/347235513.db2.gz QIEVARNHMJIOKN-NXEZZACHSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@@H]1CC[N@H+](CCCN)C[C@@H]1CO 622004542 347235514 /nfs/dbraw/zinc/23/55/14/347235514.db2.gz QIEVARNHMJIOKN-NXEZZACHSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@H]1CCN(CCC[NH3+])C[C@H]1CO 622004543 347235502 /nfs/dbraw/zinc/23/55/02/347235502.db2.gz QIEVARNHMJIOKN-UWVGGRQHSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@H]1CC[N@H+](CCCN)C[C@H]1CO 622004543 347235504 /nfs/dbraw/zinc/23/55/04/347235504.db2.gz QIEVARNHMJIOKN-UWVGGRQHSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@H]1CC[N@@H+](CCCN)C[C@H]1CO 622004543 347235506 /nfs/dbraw/zinc/23/55/06/347235506.db2.gz QIEVARNHMJIOKN-UWVGGRQHSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@H]1CCN(CCC[NH3+])C[C@@H]1CO 622004544 347235569 /nfs/dbraw/zinc/23/55/69/347235569.db2.gz QIEVARNHMJIOKN-VHSXEESVSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@H]1CC[N@H+](CCCN)C[C@@H]1CO 622004544 347235571 /nfs/dbraw/zinc/23/55/71/347235571.db2.gz QIEVARNHMJIOKN-VHSXEESVSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@H]1CC[N@@H+](CCCN)C[C@@H]1CO 622004544 347235573 /nfs/dbraw/zinc/23/55/73/347235573.db2.gz QIEVARNHMJIOKN-VHSXEESVSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@@H]1CCN(CCC[NH3+])C[C@H]1CO 622004545 347235706 /nfs/dbraw/zinc/23/57/06/347235706.db2.gz QIEVARNHMJIOKN-ZJUUUORDSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@@H]1CC[N@H+](CCCN)C[C@H]1CO 622004545 347235707 /nfs/dbraw/zinc/23/57/07/347235707.db2.gz QIEVARNHMJIOKN-ZJUUUORDSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@@H]1CC[N@@H+](CCCN)C[C@H]1CO 622004545 347235708 /nfs/dbraw/zinc/23/57/08/347235708.db2.gz QIEVARNHMJIOKN-ZJUUUORDSA-N 1 3 186.299 0.286 20 0 ACADHO C[C@H](N)CC[NH2+][C@H]1CCOC[C@@H]1C 622044567 347236309 /nfs/dbraw/zinc/23/63/09/347236309.db2.gz KQLFNAQODJOKLP-GUBZILKMSA-N 1 3 186.299 0.738 20 0 ACADHO C[C@H](N)CC[NH2+][C@H]1CCOC[C@H]1C 622044570 347236485 /nfs/dbraw/zinc/23/64/85/347236485.db2.gz KQLFNAQODJOKLP-UTLUCORTSA-N 1 3 186.299 0.738 20 0 ACADHO C[C@H](N)CC[NH2+][C@@H]1CCOC[C@@H]1C 622044569 347236614 /nfs/dbraw/zinc/23/66/14/347236614.db2.gz KQLFNAQODJOKLP-LPEHRKFASA-N 1 3 186.299 0.738 20 0 ACADHO C[C@H](N)CC[NH2+][C@@H]1CCOC[C@H]1C 622044568 347236630 /nfs/dbraw/zinc/23/66/30/347236630.db2.gz KQLFNAQODJOKLP-KXUCPTDWSA-N 1 3 186.299 0.738 20 0 ACADHO C[C@H](N)CC[NH2+]C1CCC(O)CC1 622044483 347236730 /nfs/dbraw/zinc/23/67/30/347236730.db2.gz HPRZBSALJPORLS-IDKOKCKLSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@H]([NH3+])CCN[C@@H]1C[C@@H](C)O[C@@H]1C 622044947 347237202 /nfs/dbraw/zinc/23/72/02/347237202.db2.gz YIKIBXAZEKDZBK-SGIHWFKDSA-N 1 3 186.299 0.879 20 0 ACADHO C[C@H]([NH3+])CCN[C@@H](C)[C@H]1CCCO1 622045173 347237240 /nfs/dbraw/zinc/23/72/40/347237240.db2.gz FTHTTZXLYDRZFN-LPEHRKFASA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H]([NH3+])CCN[C@H]1C[C@@H](C)O[C@H]1C 622044945 347237296 /nfs/dbraw/zinc/23/72/96/347237296.db2.gz YIKIBXAZEKDZBK-JXUBOQSCSA-N 1 3 186.299 0.879 20 0 ACADHO C[C@H]([NH3+])CCN[C@@H](C)[C@@H]1CCCO1 622045171 347237390 /nfs/dbraw/zinc/23/73/90/347237390.db2.gz FTHTTZXLYDRZFN-GUBZILKMSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H]([NH3+])CCN[C@H](C)[C@@H]1CCCO1 622045170 347237403 /nfs/dbraw/zinc/23/74/03/347237403.db2.gz FTHTTZXLYDRZFN-AEJSXWLSSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H]([NH3+])CCN[C@@H]1C[C@@H](C)O[C@H]1C 622044946 347237447 /nfs/dbraw/zinc/23/74/47/347237447.db2.gz YIKIBXAZEKDZBK-QCLAVDOMSA-N 1 3 186.299 0.879 20 0 ACADHO C[C@H]([NH3+])CCN[C@H]1C[C@@H](C)O[C@@H]1C 622044944 347237494 /nfs/dbraw/zinc/23/74/94/347237494.db2.gz YIKIBXAZEKDZBK-JLIMGVALSA-N 1 3 186.299 0.879 20 0 ACADHO C[C@H]([NH3+])CCN[C@H](C)[C@H]1CCCO1 622045172 347237718 /nfs/dbraw/zinc/23/77/18/347237718.db2.gz FTHTTZXLYDRZFN-IVZWLZJFSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H](N)CC[NH2+][C@H]1CCO[C@@H](C)C1 622045201 347238076 /nfs/dbraw/zinc/23/80/76/347238076.db2.gz GXWOAZGODCXBOO-GUBZILKMSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H](N)CC[NH2+][C@H]1CCCOCC1 622045438 347238085 /nfs/dbraw/zinc/23/80/85/347238085.db2.gz UUHSBXKCOKQHRQ-UWVGGRQHSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@H]([NH3+])CCN[C@H]1CCO[C@H]1C 622045309 347238107 /nfs/dbraw/zinc/23/81/07/347238107.db2.gz LVPFSWHUZPCAJG-CIUDSAMLSA-N 1 3 172.272 0.491 20 0 ACADHO C[C@H]([NH3+])CCN[C@@H]1CCO[C@H]1C 622045311 347238156 /nfs/dbraw/zinc/23/81/56/347238156.db2.gz LVPFSWHUZPCAJG-XHNCKOQMSA-N 1 3 172.272 0.491 20 0 ACADHO C[C@H](N)CC[NH2+][C@@H]1CCO[C@@H](C)C1 622045203 347238171 /nfs/dbraw/zinc/23/81/71/347238171.db2.gz GXWOAZGODCXBOO-LPEHRKFASA-N 1 3 186.299 0.881 20 0 ACADHO CO[C@@H](C)[C@@H](C)NCC[C@H](C)[NH3+] 622045225 347238187 /nfs/dbraw/zinc/23/81/87/347238187.db2.gz HTNATEJVZGSNTR-YIZRAAEISA-N 1 3 174.288 0.737 20 0 ACADHO C[C@H]([NH3+])CCN[C@H](C)Cn1cccn1 622045211 347238204 /nfs/dbraw/zinc/23/82/04/347238204.db2.gz HIVHRUFEBBTZOZ-VHSXEESVSA-N 1 3 196.298 0.599 20 0 ACADHO C[C@H](N)CC[NH2+][C@@H](C)CCCCO 622045458 347238326 /nfs/dbraw/zinc/23/83/26/347238326.db2.gz WBVKJGKZYONKQQ-UWVGGRQHSA-N 1 3 188.315 0.864 20 0 ACADHO C[C@H](N)CC[NH2+][C@H]1CCO[C@H](C)C1 622045200 347238334 /nfs/dbraw/zinc/23/83/34/347238334.db2.gz GXWOAZGODCXBOO-AEJSXWLSSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H](N)CC[NH2+][C@@H]1CCCOCC1 622045439 347238377 /nfs/dbraw/zinc/23/83/77/347238377.db2.gz UUHSBXKCOKQHRQ-VHSXEESVSA-N 1 3 186.299 0.882 20 0 ACADHO C[C@H]([NH3+])CCN[C@@H]1CCO[C@@H]1C 622045310 347238420 /nfs/dbraw/zinc/23/84/20/347238420.db2.gz LVPFSWHUZPCAJG-DJLDLDEBSA-N 1 3 172.272 0.491 20 0 ACADHO C[C@H](N)CC[NH2+][C@@H]1CCO[C@H](C)C1 622045202 347238522 /nfs/dbraw/zinc/23/85/22/347238522.db2.gz GXWOAZGODCXBOO-IVZWLZJFSA-N 1 3 186.299 0.881 20 0 ACADHO C[C@H]([NH3+])CCN[C@H]1CCO[C@@H]1C 622045312 347238590 /nfs/dbraw/zinc/23/85/90/347238590.db2.gz LVPFSWHUZPCAJG-YIZRAAEISA-N 1 3 172.272 0.491 20 0 ACADHO CO[C@H](C)[C@H](C)NCC[C@H](C)[NH3+] 622045224 347238709 /nfs/dbraw/zinc/23/87/09/347238709.db2.gz HTNATEJVZGSNTR-XHNCKOQMSA-N 1 3 174.288 0.737 20 0 ACADHO CO[C@@H](C)[C@H](C)NCC[C@H](C)[NH3+] 622045222 347238744 /nfs/dbraw/zinc/23/87/44/347238744.db2.gz HTNATEJVZGSNTR-CIUDSAMLSA-N 1 3 174.288 0.737 20 0 ACADHO C[C@H]([NH3+])CCN[C@@H](C)Cn1cccn1 622045210 347238821 /nfs/dbraw/zinc/23/88/21/347238821.db2.gz HIVHRUFEBBTZOZ-UWVGGRQHSA-N 1 3 196.298 0.599 20 0 ACADHO C[C@H](N)CC[NH2+][C@H](C)CCCCO 622045459 347238845 /nfs/dbraw/zinc/23/88/45/347238845.db2.gz WBVKJGKZYONKQQ-VHSXEESVSA-N 1 3 188.315 0.864 20 0 ACADHO CCOC[C@H](C)NCC[C@H](C)[NH3+] 622045722 347239166 /nfs/dbraw/zinc/23/91/66/347239166.db2.gz REWWCIDQKVLNII-IUCAKERBSA-N 1 3 174.288 0.738 20 0 ACADHO CC[C@H](COC)NCC[C@H](C)[NH3+] 622045693 347239293 /nfs/dbraw/zinc/23/92/93/347239293.db2.gz OWJRQSGSBYMSFE-DTWKUNHWSA-N 1 3 174.288 0.738 20 0 ACADHO CCOC[C@@H](C)NCC[C@H](C)[NH3+] 622045721 347239298 /nfs/dbraw/zinc/23/92/98/347239298.db2.gz REWWCIDQKVLNII-DTWKUNHWSA-N 1 3 174.288 0.738 20 0 ACADHO CC[C@@H](COC)NCC[C@H](C)[NH3+] 622045694 347239320 /nfs/dbraw/zinc/23/93/20/347239320.db2.gz OWJRQSGSBYMSFE-IUCAKERBSA-N 1 3 174.288 0.738 20 0 ACADHO COC[C@@H](NCC[C@H](C)[NH3+])C(C)C 622045698 347239370 /nfs/dbraw/zinc/23/93/70/347239370.db2.gz PEYOYPYZJFPAFC-VHSXEESVSA-N 1 3 188.315 0.984 20 0 ACADHO COC[C@H](NCC[C@H](C)[NH3+])C(C)C 622045697 347239591 /nfs/dbraw/zinc/23/95/91/347239591.db2.gz PEYOYPYZJFPAFC-UWVGGRQHSA-N 1 3 188.315 0.984 20 0 ACADHO C[C@@H]1NCC[C@H]1[NH2+][C@@H]1CCCOCC1 629407521 347342856 /nfs/dbraw/zinc/34/28/56/347342856.db2.gz CHHMKTWMJQHGSM-HBNTYKKESA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H]1NCC[C@H]1[NH2+][C@H]1CCCOCC1 629407520 347342861 /nfs/dbraw/zinc/34/28/61/347342861.db2.gz CHHMKTWMJQHGSM-GARJFASQSA-N 1 3 198.310 0.896 20 0 ACADHO COC1CCC([NH2+][C@@H]2CCNC2)CC1 629409932 347344127 /nfs/dbraw/zinc/34/41/27/347344127.db2.gz YZMLIKUYCWSHLL-HSOILSAZSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H](NC[C@H]1CCCN1C)C1C[NH2+]C1 629517971 347344909 /nfs/dbraw/zinc/34/49/09/347344909.db2.gz CBVJKQMCAJAVIP-GXSJLCMTSA-N 1 3 197.326 0.278 20 0 ACADHO C[C@H]([NH3+])C[C@@H](C)NC[C@H]1CCCN1C 629518848 347344939 /nfs/dbraw/zinc/34/49/39/347344939.db2.gz MERFNVDFOVWEFP-HBNTYKKESA-N 1 3 199.342 0.796 20 0 ACADHO C[C@@H]([NH3+])C[C@@H](C)NC[C@H]1CCCN1C 629518847 347344957 /nfs/dbraw/zinc/34/49/57/347344957.db2.gz MERFNVDFOVWEFP-GMTAPVOTSA-N 1 3 199.342 0.796 20 0 ACADHO C[C@@H](C[C@@H](C)[NH3+])NC[C@H]1CCCN1C 629518849 347345100 /nfs/dbraw/zinc/34/51/00/347345100.db2.gz MERFNVDFOVWEFP-OUAUKWLOSA-N 1 3 199.342 0.796 20 0 ACADHO CN1CCC[C@@H]1C[NH2+][C@@H]1CCC[C@H]1N 629519342 347345111 /nfs/dbraw/zinc/34/51/11/347345111.db2.gz PFOFFWXGKDTJKM-GMTAPVOTSA-N 1 3 197.326 0.550 20 0 ACADHO CN1CCC[C@@H]1CN[C@@H]1CCC[C@H]1[NH3+] 629519342 347345114 /nfs/dbraw/zinc/34/51/14/347345114.db2.gz PFOFFWXGKDTJKM-GMTAPVOTSA-N 1 3 197.326 0.550 20 0 ACADHO C[C@@H](NC[C@H]1CCCN1C)C1C[NH2+]C1 629517972 347345157 /nfs/dbraw/zinc/34/51/57/347345157.db2.gz CBVJKQMCAJAVIP-MWLCHTKSSA-N 1 3 197.326 0.278 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)NC[C@H]1CCCN1C 629518846 347345253 /nfs/dbraw/zinc/34/52/53/347345253.db2.gz MERFNVDFOVWEFP-GARJFASQSA-N 1 3 199.342 0.796 20 0 ACADHO CN1CCC[C@@H]1C[NH2+][C@@H]1CCC[C@@H]1N 629519346 347345386 /nfs/dbraw/zinc/34/53/86/347345386.db2.gz PFOFFWXGKDTJKM-OUAUKWLOSA-N 1 3 197.326 0.550 20 0 ACADHO CN1CCC[C@@H]1CN[C@@H]1CCC[C@@H]1[NH3+] 629519346 347345389 /nfs/dbraw/zinc/34/53/89/347345389.db2.gz PFOFFWXGKDTJKM-OUAUKWLOSA-N 1 3 197.326 0.550 20 0 ACADHO CN1CCC[C@@H]1C[NH2+][C@H]1CCC[C@@H]1N 629519347 347345435 /nfs/dbraw/zinc/34/54/35/347345435.db2.gz PFOFFWXGKDTJKM-VWYCJHECSA-N 1 3 197.326 0.550 20 0 ACADHO CN1CCC[C@@H]1C[NH2+][C@H]1CCC[C@H]1N 629519344 347345587 /nfs/dbraw/zinc/34/55/87/347345587.db2.gz PFOFFWXGKDTJKM-MXWKQRLJSA-N 1 3 197.326 0.550 20 0 ACADHO CN1CCC[C@@H]1CN[C@H]1CCC[C@H]1[NH3+] 629519344 347345590 /nfs/dbraw/zinc/34/55/90/347345590.db2.gz PFOFFWXGKDTJKM-MXWKQRLJSA-N 1 3 197.326 0.550 20 0 ACADHO C[C@H]1C[C@H]1CNC1(CO)CC[NH2+]CC1 629546083 347348007 /nfs/dbraw/zinc/34/80/07/347348007.db2.gz OEQBSVCWXJDNSN-UWVGGRQHSA-N 1 3 198.310 0.347 20 0 ACADHO C[C@H]1C[C@@H]1CNC1(CO)CC[NH2+]CC1 629546085 347348075 /nfs/dbraw/zinc/34/80/75/347348075.db2.gz OEQBSVCWXJDNSN-VHSXEESVSA-N 1 3 198.310 0.347 20 0 ACADHO C[C@@H]1C[C@@H]1CNC1(CO)CC[NH2+]CC1 629546082 347348126 /nfs/dbraw/zinc/34/81/26/347348126.db2.gz OEQBSVCWXJDNSN-NXEZZACHSA-N 1 3 198.310 0.347 20 0 ACADHO COCCC[C@H](C)[NH2+][C@@H]1CCNC1 629553252 347348550 /nfs/dbraw/zinc/34/85/50/347348550.db2.gz CZYHTKKWHOZACO-VHSXEESVSA-N 1 3 186.299 0.753 20 0 ACADHO CC[C@H]([NH2+][C@@H]1CCNC1)[C@H]1CCOC1 629553273 347348610 /nfs/dbraw/zinc/34/86/10/347348610.db2.gz FQDAWUSJZKTUAI-AXFHLTTASA-N 1 3 198.310 0.753 20 0 ACADHO COCCC[C@@H](C)[NH2+][C@@H]1CCNC1 629553242 347348704 /nfs/dbraw/zinc/34/87/04/347348704.db2.gz CZYHTKKWHOZACO-NXEZZACHSA-N 1 3 186.299 0.753 20 0 ACADHO CC[C@H]([NH2+][C@@H]1CCNC1)[C@@H]1CCOC1 629553276 347348759 /nfs/dbraw/zinc/34/87/59/347348759.db2.gz FQDAWUSJZKTUAI-MXWKQRLJSA-N 1 3 198.310 0.753 20 0 ACADHO CC[C@@H]([NH2+][C@@H]1CCNC1)[C@@H]1CCOC1 629553274 347348770 /nfs/dbraw/zinc/34/87/70/347348770.db2.gz FQDAWUSJZKTUAI-GMTAPVOTSA-N 1 3 198.310 0.753 20 0 ACADHO CC[C@@H]([NH2+][C@@H]1CCNC1)[C@H]1CCOC1 629553275 347348889 /nfs/dbraw/zinc/34/88/89/347348889.db2.gz FQDAWUSJZKTUAI-HBNTYKKESA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCNC1)[C@H]1CCCOC1 629553387 347349911 /nfs/dbraw/zinc/34/99/11/347349911.db2.gz ZLNXVKSFVRDUMX-OUAUKWLOSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCNC1)[C@@H]1CCCOC1 629553386 347350138 /nfs/dbraw/zinc/35/01/38/347350138.db2.gz ZLNXVKSFVRDUMX-GMTAPVOTSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H](N)C[NH+](C1CC1)C1CC1 629567860 347350404 /nfs/dbraw/zinc/35/04/04/347350404.db2.gz MZRGVDPFRVLJLH-ZETCQYMHSA-N 1 3 154.257 0.960 20 0 ACADHO C[C@@H](N)C[NH+](C1CC1)C1CC1 629567858 347350644 /nfs/dbraw/zinc/35/06/44/347350644.db2.gz MZRGVDPFRVLJLH-SSDOTTSWSA-N 1 3 154.257 0.960 20 0 ACADHO C[NH2+]CCOCCN(C)CCCF 629571127 347351861 /nfs/dbraw/zinc/35/18/61/347351861.db2.gz QFXLTJQURDESBV-UHFFFAOYSA-N 1 3 192.278 0.514 20 0 ACADHO Cn1ccc(C[NH2+]CC2(N)CCC2)c1 629648622 347353039 /nfs/dbraw/zinc/35/30/39/347353039.db2.gz XNRQJMNDKBNIGT-UHFFFAOYSA-N 1 3 193.294 0.996 20 0 ACADHO C[C@H](C[NH3+])CNCc1ccn(C)c1 629647774 347353048 /nfs/dbraw/zinc/35/30/48/347353048.db2.gz INBKMZBBGBUIMM-SECBINFHSA-N 1 3 181.283 0.710 20 0 ACADHO Cn1ccc(C[NH2+]C[C@@H](N)C2CC2)c1 629648362 347353087 /nfs/dbraw/zinc/35/30/87/347353087.db2.gz UNDFUFUJYIGUAN-LLVKDONJSA-N 1 3 193.294 0.852 20 0 ACADHO C[C@H](CC[NH3+])NCc1ccn(C)c1 629647765 347353106 /nfs/dbraw/zinc/35/31/06/347353106.db2.gz IHMGAAWAISUZGR-SECBINFHSA-N 1 3 181.283 0.852 20 0 ACADHO C[C@H](CC[NH3+])NCC1=CCCOC1 629648295 347353123 /nfs/dbraw/zinc/35/31/23/347353123.db2.gz RGVUXDGFWMWBHP-SECBINFHSA-N 1 3 184.283 0.660 20 0 ACADHO Cn1ccc(C[NH2+]C[C@H](N)C2CC2)c1 629648363 347353237 /nfs/dbraw/zinc/35/32/37/347353237.db2.gz UNDFUFUJYIGUAN-NSHDSACASA-N 1 3 193.294 0.852 20 0 ACADHO C[C@@H](CC[NH3+])NCC1=CCCOC1 629648296 347353249 /nfs/dbraw/zinc/35/32/49/347353249.db2.gz RGVUXDGFWMWBHP-VIFPVBQESA-N 1 3 184.283 0.660 20 0 ACADHO N[C@@H](C[NH2+]CC1=CCCOC1)C1CC1 629648311 347353292 /nfs/dbraw/zinc/35/32/92/347353292.db2.gz RYJULHYNPKUHOT-NSHDSACASA-N 1 3 196.294 0.660 20 0 ACADHO CC[C@H](N)C[NH2+]CC1=CCCOC1 629648921 347353317 /nfs/dbraw/zinc/35/33/17/347353317.db2.gz CRAZDTLRRPMPIT-JTQLQIEISA-N 1 3 184.283 0.660 20 0 ACADHO C[C@@H](C[NH3+])CNCc1ccn(C)c1 629647775 347353343 /nfs/dbraw/zinc/35/33/43/347353343.db2.gz INBKMZBBGBUIMM-VIFPVBQESA-N 1 3 181.283 0.710 20 0 ACADHO CC[C@@H](N)C[NH2+]CC1=CCCOC1 629648922 347353423 /nfs/dbraw/zinc/35/34/23/347353423.db2.gz CRAZDTLRRPMPIT-SNVBAGLBSA-N 1 3 184.283 0.660 20 0 ACADHO N[C@H](C[NH2+]CC1=CCCOC1)C1CC1 629648310 347353442 /nfs/dbraw/zinc/35/34/42/347353442.db2.gz RYJULHYNPKUHOT-LLVKDONJSA-N 1 3 196.294 0.660 20 0 ACADHO Cn1ccc(C[NH2+]CC(C)(C)N)c1 629648414 347353469 /nfs/dbraw/zinc/35/34/69/347353469.db2.gz VKKBNEMUIOVUGW-UHFFFAOYSA-N 1 3 181.283 0.852 20 0 ACADHO [NH3+]C[C@@H]1CCN(CC2=CCCOC2)C1 629651174 347353845 /nfs/dbraw/zinc/35/38/45/347353845.db2.gz BQOMAKFWVNEQFM-JTQLQIEISA-N 1 3 196.294 0.614 20 0 ACADHO CC[C@H](N)C[NH2+]Cc1ccn(C)c1 629649333 347353892 /nfs/dbraw/zinc/35/38/92/347353892.db2.gz PXLWUSKPYGKPQI-JTQLQIEISA-N 1 3 181.283 0.852 20 0 ACADHO Cn1ccc(CN2CC[C@H](C[NH3+])C2)c1 629651946 347353970 /nfs/dbraw/zinc/35/39/70/347353970.db2.gz QLHKBVQDSFCESK-SNVBAGLBSA-N 1 3 193.294 0.806 20 0 ACADHO [NH3+]C[C@H]1CCN(CC2=CCCOC2)C1 629651176 347354009 /nfs/dbraw/zinc/35/40/09/347354009.db2.gz BQOMAKFWVNEQFM-SNVBAGLBSA-N 1 3 196.294 0.614 20 0 ACADHO CC[C@@H](N)C[NH2+]Cc1ccn(C)c1 629649334 347354069 /nfs/dbraw/zinc/35/40/69/347354069.db2.gz PXLWUSKPYGKPQI-SNVBAGLBSA-N 1 3 181.283 0.852 20 0 ACADHO CC(C)[C@@H](N)C[NH2+]CC1=CCCOC1 629652360 347354083 /nfs/dbraw/zinc/35/40/83/347354083.db2.gz BAGTVITUQYHZHG-NSHDSACASA-N 1 3 198.310 0.906 20 0 ACADHO CC(C)[C@H](N)C[NH2+]CC1=CCCOC1 629652359 347354121 /nfs/dbraw/zinc/35/41/21/347354121.db2.gz BAGTVITUQYHZHG-LLVKDONJSA-N 1 3 198.310 0.906 20 0 ACADHO Cn1ccc(CN2CC[C@@H](C[NH3+])C2)c1 629651945 347354216 /nfs/dbraw/zinc/35/42/16/347354216.db2.gz QLHKBVQDSFCESK-JTQLQIEISA-N 1 3 193.294 0.806 20 0 ACADHO NCc1cnc(C2=CC[NH2+]CC2)s1 629722869 347357238 /nfs/dbraw/zinc/35/72/38/347357238.db2.gz GCWOODFDYYKOOU-UHFFFAOYSA-N 1 3 195.291 0.979 20 0 ACADHO C[C@@H]1CN(C[C@@H]2CCO[C@@H]2C)C[C@H]1[NH3+] 631827649 347387632 /nfs/dbraw/zinc/38/76/32/347387632.db2.gz SNSUKAUOWIYBIQ-CHWFTXMASA-N 1 3 198.310 0.690 20 0 ACADHO C[C@@H]1OCC[C@@H]1CN(C)C1CC([NH3+])C1 631826473 347387680 /nfs/dbraw/zinc/38/76/80/347387680.db2.gz OGIDOJBXZSXOJZ-IZUQBHJASA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1OCC[C@@H]1C[N@H+](C)C1CC(N)C1 631826473 347387683 /nfs/dbraw/zinc/38/76/83/347387683.db2.gz OGIDOJBXZSXOJZ-IZUQBHJASA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1OCC[C@@H]1C[N@@H+](C)C1CC(N)C1 631826473 347387685 /nfs/dbraw/zinc/38/76/85/347387685.db2.gz OGIDOJBXZSXOJZ-IZUQBHJASA-N 1 3 198.310 0.833 20 0 ACADHO C[C@H]1OCC[C@@H]1CN(C)C1CC([NH3+])C1 631826475 347387755 /nfs/dbraw/zinc/38/77/55/347387755.db2.gz OGIDOJBXZSXOJZ-NKVNRFPTSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@H]1OCC[C@@H]1C[N@H+](C)C1CC(N)C1 631826475 347387760 /nfs/dbraw/zinc/38/77/60/347387760.db2.gz OGIDOJBXZSXOJZ-NKVNRFPTSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@H]1OCC[C@@H]1C[N@@H+](C)C1CC(N)C1 631826475 347387763 /nfs/dbraw/zinc/38/77/63/347387763.db2.gz OGIDOJBXZSXOJZ-NKVNRFPTSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1OCC[C@H]1CN1C[C@@H]([NH3+])[C@H](C)C1 631827651 347388096 /nfs/dbraw/zinc/38/80/96/347388096.db2.gz SNSUKAUOWIYBIQ-VPOLOUISSA-N 1 3 198.310 0.690 20 0 ACADHO C[C@H]1OCC[C@H]1CN(C)C1CC([NH3+])C1 631826474 347388156 /nfs/dbraw/zinc/38/81/56/347388156.db2.gz OGIDOJBXZSXOJZ-MFQSTILNSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@H]1OCC[C@H]1C[N@H+](C)C1CC(N)C1 631826474 347388160 /nfs/dbraw/zinc/38/81/60/347388160.db2.gz OGIDOJBXZSXOJZ-MFQSTILNSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@H]1OCC[C@H]1C[N@@H+](C)C1CC(N)C1 631826474 347388162 /nfs/dbraw/zinc/38/81/62/347388162.db2.gz OGIDOJBXZSXOJZ-MFQSTILNSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1OCC[C@H]1CN(C)C1CC([NH3+])C1 631826476 347388243 /nfs/dbraw/zinc/38/82/43/347388243.db2.gz OGIDOJBXZSXOJZ-SAAXCQNUSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1OCC[C@H]1C[N@H+](C)C1CC(N)C1 631826476 347388244 /nfs/dbraw/zinc/38/82/44/347388244.db2.gz OGIDOJBXZSXOJZ-SAAXCQNUSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1OCC[C@H]1C[N@@H+](C)C1CC(N)C1 631826476 347388245 /nfs/dbraw/zinc/38/82/45/347388245.db2.gz OGIDOJBXZSXOJZ-SAAXCQNUSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1C[N@H+](CC(C)(C)O)C[C@H]1CN 631837027 347388835 /nfs/dbraw/zinc/38/88/35/347388835.db2.gz LTFFYTPAZWVNAO-RKDXNWHRSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@@H]1C[N@@H+](CC(C)(C)O)C[C@H]1CN 631837027 347388838 /nfs/dbraw/zinc/38/88/38/347388838.db2.gz LTFFYTPAZWVNAO-RKDXNWHRSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H]1C[N@H+](CC(C)(C)O)C[C@H]1CN 631837025 347389111 /nfs/dbraw/zinc/38/91/11/347389111.db2.gz LTFFYTPAZWVNAO-DTWKUNHWSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H]1C[N@@H+](CC(C)(C)O)C[C@H]1CN 631837025 347389112 /nfs/dbraw/zinc/38/91/12/347389112.db2.gz LTFFYTPAZWVNAO-DTWKUNHWSA-N 1 3 186.299 0.284 20 0 ACADHO COC[C@H](C)[N@@H+]1C[C@@H](C)[C@H](CN)C1 631837713 347389129 /nfs/dbraw/zinc/38/91/29/347389129.db2.gz WNALRSKSZRLHCG-KXUCPTDWSA-N 1 3 186.299 0.548 20 0 ACADHO COC[C@H](C)[N@H+]1C[C@@H](C)[C@H](CN)C1 631837713 347389130 /nfs/dbraw/zinc/38/91/30/347389130.db2.gz WNALRSKSZRLHCG-KXUCPTDWSA-N 1 3 186.299 0.548 20 0 ACADHO C[C@H]1C[N@H+](CC(C)(C)O)C[C@@H]1CN 631837026 347389282 /nfs/dbraw/zinc/38/92/82/347389282.db2.gz LTFFYTPAZWVNAO-IUCAKERBSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@H]1C[N@@H+](CC(C)(C)O)C[C@@H]1CN 631837026 347389284 /nfs/dbraw/zinc/38/92/84/347389284.db2.gz LTFFYTPAZWVNAO-IUCAKERBSA-N 1 3 186.299 0.284 20 0 ACADHO C[C@@H]1C[N@@H+](C[C@H]2CCOC2)C[C@H]1CN 631838136 347390309 /nfs/dbraw/zinc/39/03/09/347390309.db2.gz JJJIQODSEBARRU-GMTAPVOTSA-N 1 3 198.310 0.550 20 0 ACADHO C[C@@H]1C[N@H+](C[C@@H]2CCOC2)C[C@H]1CN 631838138 347390378 /nfs/dbraw/zinc/39/03/78/347390378.db2.gz JJJIQODSEBARRU-OUAUKWLOSA-N 1 3 198.310 0.550 20 0 ACADHO C[C@@H]1C[N@@H+](C[C@@H]2CCOC2)C[C@H]1CN 631838138 347390380 /nfs/dbraw/zinc/39/03/80/347390380.db2.gz JJJIQODSEBARRU-OUAUKWLOSA-N 1 3 198.310 0.550 20 0 ACADHO C[C@@H]1OCC[C@@H]1CN1C[C@H]([NH3+])C[C@@H]1C 631862623 347392506 /nfs/dbraw/zinc/39/25/06/347392506.db2.gz RQYXCDFUHLSQIT-UKKRHICBSA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1OCC[C@@H]1CN1C[C@H]([NH3+])C[C@H]1C 631862620 347392639 /nfs/dbraw/zinc/39/26/39/347392639.db2.gz RQYXCDFUHLSQIT-LMLFDSFASA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1OCC[C@@H]1CN1C[C@@H]([NH3+])C[C@@H]1C 631862622 347392883 /nfs/dbraw/zinc/39/28/83/347392883.db2.gz RQYXCDFUHLSQIT-MMWGEVLESA-N 1 3 198.310 0.833 20 0 ACADHO C[C@@H]1OCC[C@@H]1CN1C[C@@H]([NH3+])C[C@H]1C 631862625 347392944 /nfs/dbraw/zinc/39/29/44/347392944.db2.gz RQYXCDFUHLSQIT-YTWAJWBKSA-N 1 3 198.310 0.833 20 0 ACADHO C1C[C@H](CN2C[C@H]3COC[C@H]3C2)C[NH2+]1 634688289 347426060 /nfs/dbraw/zinc/42/60/60/347426060.db2.gz NWWOSVZHWDDVOH-GARJFASQSA-N 1 3 196.294 0.174 20 0 ACADHO C1C[C@@H](CN2C[C@H]3COC[C@H]3C2)C[NH2+]1 634688290 347426151 /nfs/dbraw/zinc/42/61/51/347426151.db2.gz NWWOSVZHWDDVOH-MXWKQRLJSA-N 1 3 196.294 0.174 20 0 ACADHO C[NH2+]CCCN1C[C@H]2COC[C@H]2C1 634687878 347426175 /nfs/dbraw/zinc/42/61/75/347426175.db2.gz BSZOAXYTKINUIX-AOOOYVTPSA-N 1 3 184.283 0.174 20 0 ACADHO CC(C)([NH3+])CN1C[C@H]2COC[C@H]2C1 634735875 347426947 /nfs/dbraw/zinc/42/69/47/347426947.db2.gz TWHOUOUPBBTFSG-DTORHVGOSA-N 1 3 184.283 0.302 20 0 ACADHO CCN(CC[NH3+])C(=O)C1(N)CCCC1 638522916 347484714 /nfs/dbraw/zinc/48/47/14/347484714.db2.gz UXSPHOAHJWYBMU-UHFFFAOYSA-N 1 3 199.298 0.065 20 0 ACADHO CC(C)(N)C(=O)N[C@H]1CC[C@H]([NH3+])CC1 639023642 347499315 /nfs/dbraw/zinc/49/93/15/347499315.db2.gz XVHHRSUOPSNXJV-ZKCHVHJHSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@H](N)C(=O)N[C@H]1CC[C@H]([NH3+])CC1 639021242 347499329 /nfs/dbraw/zinc/49/93/29/347499329.db2.gz FPFYOLRCFYXNSE-CIUDSAMLSA-N 1 3 199.298 0.110 20 0 ACADHO CC[C@@H](N)C(=O)N[C@H]1CC[C@H]([NH3+])CC1 639030192 347499509 /nfs/dbraw/zinc/49/95/09/347499509.db2.gz FPFYOLRCFYXNSE-IWSPIJDZSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@@H]1CN(CC2CC[NH2+]CC2)CCO1 19471967 351391521 /nfs/dbraw/zinc/39/15/21/351391521.db2.gz JQTZMNYEVFZYSZ-SNVBAGLBSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H]1C[NH2+]C[C@@H](C)C1N 34370907 351438732 /nfs/dbraw/zinc/43/87/32/351438732.db2.gz XJSUUJDMFDMIGK-PHDIDXHHSA-N 1 3 128.219 0.189 20 0 ACADHO C[C@@H]1CNC[C@@H](C)C1[NH3+] 34370907 351438734 /nfs/dbraw/zinc/43/87/34/351438734.db2.gz XJSUUJDMFDMIGK-PHDIDXHHSA-N 1 3 128.219 0.189 20 0 ACADHO C[C@@H]1COCCN1CC1CC[NH2+]CC1 35776936 351454098 /nfs/dbraw/zinc/45/40/98/351454098.db2.gz QAHOESLYJIUUGL-SNVBAGLBSA-N 1 3 198.310 0.707 20 0 ACADHO CC(C)(O)C[N@@H+]1CCCNCC1 37692138 351471186 /nfs/dbraw/zinc/47/11/86/351471186.db2.gz HPCILEAHOLQLPA-UHFFFAOYSA-N 1 3 172.272 0.053 20 0 in-vitro ACADHO CC(C)(O)C[N@H+]1CCCNCC1 37692138 351471189 /nfs/dbraw/zinc/47/11/89/351471189.db2.gz HPCILEAHOLQLPA-UHFFFAOYSA-N 1 3 172.272 0.053 20 0 in-vitro ACADHO C[C@@H]1CCC[N@H+]1CCN1CCNCC1 37911242 351475232 /nfs/dbraw/zinc/47/52/32/351475232.db2.gz QBTHTPXBGUDRRR-LLVKDONJSA-N 1 3 197.326 0.376 20 0 ACADHO C[C@@H]1CCC[N@@H+]1CCN1CCNCC1 37911242 351475229 /nfs/dbraw/zinc/47/52/29/351475229.db2.gz QBTHTPXBGUDRRR-LLVKDONJSA-N 1 3 197.326 0.376 20 0 ACADHO C[C@@H]1CC[N@H+](CCCN)C1 40717018 351510921 /nfs/dbraw/zinc/51/09/21/351510921.db2.gz IPHJNMHOLSTWLX-MRVPVSSYSA-N 1 3 142.246 0.677 20 0 ACADHO C[C@@H]1CC[N@@H+](CCCN)C1 40717018 351510923 /nfs/dbraw/zinc/51/09/23/351510923.db2.gz IPHJNMHOLSTWLX-MRVPVSSYSA-N 1 3 142.246 0.677 20 0 ACADHO CC(C)(O)C[N@@H+]1CCC[C@H](N)C1 41030058 351514210 /nfs/dbraw/zinc/51/42/10/351514210.db2.gz FQGKBJOTVHBKKH-QMMMGPOBSA-N 1 3 172.272 0.180 20 0 ACADHO CC(C)(O)C[N@H+]1CCC[C@H](N)C1 41030058 351514216 /nfs/dbraw/zinc/51/42/16/351514216.db2.gz FQGKBJOTVHBKKH-QMMMGPOBSA-N 1 3 172.272 0.180 20 0 ACADHO CC(C)(O)C[N@@H+]1CCC[C@@H](N)C1 41030059 351514350 /nfs/dbraw/zinc/51/43/50/351514350.db2.gz FQGKBJOTVHBKKH-MRVPVSSYSA-N 1 3 172.272 0.180 20 0 ACADHO CC(C)(O)C[N@H+]1CCC[C@@H](N)C1 41030059 351514355 /nfs/dbraw/zinc/51/43/55/351514355.db2.gz FQGKBJOTVHBKKH-MRVPVSSYSA-N 1 3 172.272 0.180 20 0 ACADHO CC(C)CC[N@H+](C)C[C@H](O)CN 42456785 351522767 /nfs/dbraw/zinc/52/27/67/351522767.db2.gz KDHNWFCRNBVXEB-SECBINFHSA-N 1 3 174.288 0.284 20 0 ACADHO C[C@@H]1CC[N@H+](CCN2CCNCC2)C1 42278932 351521431 /nfs/dbraw/zinc/52/14/31/351521431.db2.gz ZDVBGVVCMDGVQJ-LLVKDONJSA-N 1 3 197.326 0.233 20 0 ACADHO C[C@@H]1CC[N@@H+](CCN2CCNCC2)C1 42278932 351521436 /nfs/dbraw/zinc/52/14/36/351521436.db2.gz ZDVBGVVCMDGVQJ-LLVKDONJSA-N 1 3 197.326 0.233 20 0 ACADHO CC(C)CC[N@H+](C)C[C@@H](O)CN 42456787 351522069 /nfs/dbraw/zinc/52/20/69/351522069.db2.gz KDHNWFCRNBVXEB-VIFPVBQESA-N 1 3 174.288 0.284 20 0 ACADHO CC(C)CC[N@@H+](C)C[C@@H](O)CN 42456787 351522074 /nfs/dbraw/zinc/52/20/74/351522074.db2.gz KDHNWFCRNBVXEB-VIFPVBQESA-N 1 3 174.288 0.284 20 0 ACADHO CC(C)CCN(C)C[C@@H](O)C[NH3+] 42456787 351522078 /nfs/dbraw/zinc/52/20/78/351522078.db2.gz KDHNWFCRNBVXEB-VIFPVBQESA-N 1 3 174.288 0.284 20 0 ACADHO CC(C)CC[N@@H+](C)C[C@H](O)CN 42456785 351522770 /nfs/dbraw/zinc/52/27/70/351522770.db2.gz KDHNWFCRNBVXEB-SECBINFHSA-N 1 3 174.288 0.284 20 0 ACADHO CC(C)CCN(C)C[C@H](O)C[NH3+] 42456785 351522773 /nfs/dbraw/zinc/52/27/73/351522773.db2.gz KDHNWFCRNBVXEB-SECBINFHSA-N 1 3 174.288 0.284 20 0 ACADHO CC(C)(O)C[N@@H+]1CCC[C@@H](CN)C1 44531495 351539789 /nfs/dbraw/zinc/53/97/89/351539789.db2.gz NNTWWRVWFKZSHH-VIFPVBQESA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(O)C[N@H+]1CCC[C@@H](CN)C1 44531495 351539795 /nfs/dbraw/zinc/53/97/95/351539795.db2.gz NNTWWRVWFKZSHH-VIFPVBQESA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(O)CN1CCC[C@@H](C[NH3+])C1 44531495 351539796 /nfs/dbraw/zinc/53/97/96/351539796.db2.gz NNTWWRVWFKZSHH-VIFPVBQESA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(O)C[N@@H+]1CCC[C@H](CN)C1 44531493 351540041 /nfs/dbraw/zinc/54/00/41/351540041.db2.gz NNTWWRVWFKZSHH-SECBINFHSA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(O)C[N@H+]1CCC[C@H](CN)C1 44531493 351540044 /nfs/dbraw/zinc/54/00/44/351540044.db2.gz NNTWWRVWFKZSHH-SECBINFHSA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(O)CN1CCC[C@H](C[NH3+])C1 44531493 351540047 /nfs/dbraw/zinc/54/00/47/351540047.db2.gz NNTWWRVWFKZSHH-SECBINFHSA-N 1 3 186.299 0.428 20 0 ACADHO c1cc(N[C@@H]2CC[NH2+]C2)ccn1 52093736 351562132 /nfs/dbraw/zinc/56/21/32/351562132.db2.gz RAZXEYCDJIGHHQ-SECBINFHSA-N 1 3 163.224 0.855 20 0 ACADHO c1cc(N[C@H]2CC[NH2+]C2)ccn1 52093737 351562278 /nfs/dbraw/zinc/56/22/78/351562278.db2.gz RAZXEYCDJIGHHQ-VIFPVBQESA-N 1 3 163.224 0.855 20 0 ACADHO CC(C)([NH3+])CNC1CCC1 52212491 351564518 /nfs/dbraw/zinc/56/45/18/351564518.db2.gz LVBQGXSISDUJGO-UHFFFAOYSA-N 1 3 142.246 0.866 20 0 ACADHO C[C@@H]1C[NH2+]CC[C@H]1N(C)C 70024237 351601877 /nfs/dbraw/zinc/60/18/77/351601877.db2.gz FZVOPHDUSUCYND-HTQZYQBOSA-N 1 3 142.246 0.546 20 0 in-vitro ACADHO C[C@@H]1CNCC[C@H]1[NH+](C)C 70024237 351601878 /nfs/dbraw/zinc/60/18/78/351601878.db2.gz FZVOPHDUSUCYND-HTQZYQBOSA-N 1 3 142.246 0.546 20 0 in-vitro ACADHO C[C@@H]1C[NH2+]CC[C@@H]1N(C)C 70024234 351602002 /nfs/dbraw/zinc/60/20/02/351602002.db2.gz FZVOPHDUSUCYND-SFYZADRCSA-N 1 3 142.246 0.546 20 0 in-vitro ACADHO C[C@@H]1CNCC[C@@H]1[NH+](C)C 70024234 351602005 /nfs/dbraw/zinc/60/20/05/351602005.db2.gz FZVOPHDUSUCYND-SFYZADRCSA-N 1 3 142.246 0.546 20 0 in-vitro ACADHO [NH3+]C1CN(c2ccncc2)C1 82593224 351640080 /nfs/dbraw/zinc/64/00/80/351640080.db2.gz GQRAQGJDVBARGL-UHFFFAOYSA-N 1 3 149.197 0.229 20 0 ACADHO [NH3+]CC1CN(c2ccncc2)C1 84987462 351651436 /nfs/dbraw/zinc/65/14/36/351651436.db2.gz FTMXZTBVCQYPRN-UHFFFAOYSA-N 1 3 163.224 0.477 20 0 ACADHO c1cc(NC2C[NH2+]C2)ccn1 85256804 351652969 /nfs/dbraw/zinc/65/29/69/351652969.db2.gz NQTWTFRKFPLPIX-UHFFFAOYSA-N 1 3 149.197 0.465 20 0 ACADHO OCC1CC[NH+](C2CCNCC2)CC1 86410033 351654810 /nfs/dbraw/zinc/65/48/10/351654810.db2.gz XLNCVVZLUUPMLD-UHFFFAOYSA-N 1 3 198.310 0.443 20 0 ACADHO C[C@@H]1CN(CC(C)(C)O)CC[C@@H]1[NH3+] 86886188 351657626 /nfs/dbraw/zinc/65/76/26/351657626.db2.gz LQIDAPZLRVFNBR-BDAKNGLRSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@H]1CN(CC(C)(C)O)CC[C@@H]1[NH3+] 86886192 351657775 /nfs/dbraw/zinc/65/77/75/351657775.db2.gz LQIDAPZLRVFNBR-IUCAKERBSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]1OCC[C@H]1NCCC[NH+](C)C 96033472 351678145 /nfs/dbraw/zinc/67/81/45/351678145.db2.gz FBZQYCNCJHAIKU-VHSXEESVSA-N 1 3 186.299 0.705 20 0 ACADHO C[C@@H]1OCC[C@@H]1NCCC[NH+](C)C 96033474 351678583 /nfs/dbraw/zinc/67/85/83/351678583.db2.gz FBZQYCNCJHAIKU-UWVGGRQHSA-N 1 3 186.299 0.705 20 0 ACADHO CC(C)(N)C[N@@H+]1CCC[C@@H](CO)C1 107132275 351717960 /nfs/dbraw/zinc/71/79/60/351717960.db2.gz KFXITKUNVYLVND-SECBINFHSA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(N)C[N@H+]1CCC[C@@H](CO)C1 107132275 351717966 /nfs/dbraw/zinc/71/79/66/351717966.db2.gz KFXITKUNVYLVND-SECBINFHSA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(N)C[N@@H+]1CCC[C@H](CO)C1 107132271 351718030 /nfs/dbraw/zinc/71/80/30/351718030.db2.gz KFXITKUNVYLVND-VIFPVBQESA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(N)C[N@H+]1CCC[C@H](CO)C1 107132271 351718032 /nfs/dbraw/zinc/71/80/32/351718032.db2.gz KFXITKUNVYLVND-VIFPVBQESA-N 1 3 186.299 0.428 20 0 ACADHO N[C@@H]1CCC[C@@]12CCC[C@@H]2[NH3+] 108491489 351721940 /nfs/dbraw/zinc/72/19/40/351721940.db2.gz BNILUWOCEPQBHS-HRDYMLBCSA-N 1 3 154.257 0.995 20 0 ACADHO N[C@H]1CCC[C@@]12CCC[C@H]2[NH3+] 108491489 351721943 /nfs/dbraw/zinc/72/19/43/351721943.db2.gz BNILUWOCEPQBHS-HRDYMLBCSA-N 1 3 154.257 0.995 20 0 ACADHO C[C@@H]1C[C@@H](CN)C[N@@H+]1CC(C)(C)O 126949832 351731580 /nfs/dbraw/zinc/73/15/80/351731580.db2.gz SLJDPTKKBAOKEG-BDAKNGLRSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]1C[C@@H](CN)C[N@H+]1CC(C)(C)O 126949832 351731581 /nfs/dbraw/zinc/73/15/81/351731581.db2.gz SLJDPTKKBAOKEG-BDAKNGLRSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]1C[C@H](CN)C[N@@H+]1CC(C)(C)O 126949445 351731642 /nfs/dbraw/zinc/73/16/42/351731642.db2.gz SLJDPTKKBAOKEG-RKDXNWHRSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]1C[C@H](CN)C[N@H+]1CC(C)(C)O 126949445 351731643 /nfs/dbraw/zinc/73/16/43/351731643.db2.gz SLJDPTKKBAOKEG-RKDXNWHRSA-N 1 3 186.299 0.426 20 0 ACADHO COCCN1CC[C@H](C)[C@@H](C[NH3+])C1 164642554 351765479 /nfs/dbraw/zinc/76/54/79/351765479.db2.gz AEABOVUBAVCYRO-UWVGGRQHSA-N 1 3 186.299 0.550 20 0 ACADHO COCCN1CC[C@@H](C)[C@@H](C[NH3+])C1 164642426 351765941 /nfs/dbraw/zinc/76/59/41/351765941.db2.gz AEABOVUBAVCYRO-ZJUUUORDSA-N 1 3 186.299 0.550 20 0 ACADHO C[C@H](O)CN[C@@H]1CCC[C@@H]([NH3+])C1 222920912 351794772 /nfs/dbraw/zinc/79/47/72/351794772.db2.gz VRMLXPLCIHQPOR-DJLDLDEBSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@@H](O)CN[C@@H]1CCC[C@@H]([NH3+])C1 222920850 351794783 /nfs/dbraw/zinc/79/47/83/351794783.db2.gz VRMLXPLCIHQPOR-IWSPIJDZSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@@H](O)CN[C@H]1CCC[C@@H]([NH3+])C1 222920969 351794794 /nfs/dbraw/zinc/79/47/94/351794794.db2.gz VRMLXPLCIHQPOR-HLTSFMKQSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@H](O)CN[C@H]1CCC[C@@H]([NH3+])C1 222921024 351794800 /nfs/dbraw/zinc/79/48/00/351794800.db2.gz VRMLXPLCIHQPOR-YIZRAAEISA-N 1 3 172.272 0.227 20 0 ACADHO C1CC([NH2+][C@@H]2CCSC2)CCN1 231347289 351811774 /nfs/dbraw/zinc/81/17/74/351811774.db2.gz IHOPPSRABCKTQJ-SECBINFHSA-N 1 3 186.324 0.834 20 0 ACADHO C1CC(N[C@@H]2CCSC2)CC[NH2+]1 231347289 351811778 /nfs/dbraw/zinc/81/17/78/351811778.db2.gz IHOPPSRABCKTQJ-SECBINFHSA-N 1 3 186.324 0.834 20 0 ACADHO CNC[C@H](C)[C@H]1CCCC[NH2+]1 238312285 351820067 /nfs/dbraw/zinc/82/00/67/351820067.db2.gz HLNLZFOGAQHTOJ-DTWKUNHWSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]C[C@H](C)[C@H]1CCCCN1 238312285 351820069 /nfs/dbraw/zinc/82/00/69/351820069.db2.gz HLNLZFOGAQHTOJ-DTWKUNHWSA-N 1 3 156.273 0.984 20 0 ACADHO CNC[C@H](C)[C@@H]1CCCC[NH2+]1 238312248 351820363 /nfs/dbraw/zinc/82/03/63/351820363.db2.gz HLNLZFOGAQHTOJ-IUCAKERBSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]C[C@H](C)[C@@H]1CCCCN1 238312248 351820366 /nfs/dbraw/zinc/82/03/66/351820366.db2.gz HLNLZFOGAQHTOJ-IUCAKERBSA-N 1 3 156.273 0.984 20 0 ACADHO CNC[C@@H](C)[C@@H]1CCCC[NH2+]1 238355139 351820884 /nfs/dbraw/zinc/82/08/84/351820884.db2.gz HLNLZFOGAQHTOJ-BDAKNGLRSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]C[C@@H](C)[C@@H]1CCCCN1 238355139 351820887 /nfs/dbraw/zinc/82/08/87/351820887.db2.gz HLNLZFOGAQHTOJ-BDAKNGLRSA-N 1 3 156.273 0.984 20 0 ACADHO CNC[C@@H](C)[C@H]1CCCC[NH2+]1 238355220 351820994 /nfs/dbraw/zinc/82/09/94/351820994.db2.gz HLNLZFOGAQHTOJ-RKDXNWHRSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]C[C@@H](C)[C@H]1CCCCN1 238355220 351820996 /nfs/dbraw/zinc/82/09/96/351820996.db2.gz HLNLZFOGAQHTOJ-RKDXNWHRSA-N 1 3 156.273 0.984 20 0 ACADHO CCN1CCC[C@@H](N[C@H]2CC[NH2+]C2)C1 250224728 351831373 /nfs/dbraw/zinc/83/13/73/351831373.db2.gz FHFLGFMNRGDBSO-WDEREUQCSA-N 1 3 197.326 0.422 20 0 ACADHO CCN1CCC[C@H](N[C@H]2CC[NH2+]C2)C1 250224726 351831442 /nfs/dbraw/zinc/83/14/42/351831442.db2.gz FHFLGFMNRGDBSO-QWRGUYRKSA-N 1 3 197.326 0.422 20 0 ACADHO NC[C@@H]1CC[N@H+](C[C@H]2CCCOC2)C1 251473697 351834869 /nfs/dbraw/zinc/83/48/69/351834869.db2.gz WBYDWPLBRRNQHB-WDEREUQCSA-N 1 3 198.310 0.694 20 0 ACADHO O[C@@H]1CCCN(C[C@H]2CCC[NH2+]C2)C1 251323635 351834422 /nfs/dbraw/zinc/83/44/22/351834422.db2.gz OKJLWCXRTNHKAL-WDEREUQCSA-N 1 3 198.310 0.443 20 0 ACADHO NC[C@@H]1CC[N@@H+](C[C@H]2CCCOC2)C1 251473697 351834871 /nfs/dbraw/zinc/83/48/71/351834871.db2.gz WBYDWPLBRRNQHB-WDEREUQCSA-N 1 3 198.310 0.694 20 0 ACADHO C1CCC(N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1 251410886 351834655 /nfs/dbraw/zinc/83/46/55/351834655.db2.gz QYINBWLSEQIIII-MYJAWHEDSA-N 1 3 166.268 0.736 20 0 ACADHO C[C@H]1CN(CC[C@H]2CC[NH2+]C2)CCO1 251527299 351834905 /nfs/dbraw/zinc/83/49/05/351834905.db2.gz AEPWRUJBMZBOOL-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H]1CN(CC[C@H]2CC[NH2+]C2)CCO1 251527289 351834941 /nfs/dbraw/zinc/83/49/41/351834941.db2.gz AEPWRUJBMZBOOL-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H]1COCCN1CC[C@H]1CC[NH2+]C1 251661714 351835578 /nfs/dbraw/zinc/83/55/78/351835578.db2.gz GXHAWGDLQRGMNB-GHMZBOCLSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@H]1CN(CC(C)(C)O)CC[C@H]1[NH3+] 251757558 351836216 /nfs/dbraw/zinc/83/62/16/351836216.db2.gz LQIDAPZLRVFNBR-DTWKUNHWSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]1CN(CC(C)(C)O)CC[C@H]1[NH3+] 251757560 351836227 /nfs/dbraw/zinc/83/62/27/351836227.db2.gz LQIDAPZLRVFNBR-RKDXNWHRSA-N 1 3 186.299 0.426 20 0 ACADHO COCCN1CC[C@@H]([NH3+])[C@H](C)C1 251876056 351837497 /nfs/dbraw/zinc/83/74/97/351837497.db2.gz UKFAZMDFAPUDIN-RKDXNWHRSA-N 1 3 172.272 0.302 20 0 ACADHO CC[N@@H+]1C[C@H](CN)C[C@H]1C 252698311 351841892 /nfs/dbraw/zinc/84/18/92/351841892.db2.gz MICJMLXGMQQEPG-SFYZADRCSA-N 1 3 142.246 0.675 20 0 ACADHO CC[N@H+]1C[C@H](CN)C[C@H]1C 252698311 351841896 /nfs/dbraw/zinc/84/18/96/351841896.db2.gz MICJMLXGMQQEPG-SFYZADRCSA-N 1 3 142.246 0.675 20 0 ACADHO CC[N@@H+]1C[C@@H](CN)C[C@H]1C 252698310 351841989 /nfs/dbraw/zinc/84/19/89/351841989.db2.gz MICJMLXGMQQEPG-HTQZYQBOSA-N 1 3 142.246 0.675 20 0 ACADHO CC[N@H+]1C[C@@H](CN)C[C@H]1C 252698310 351841993 /nfs/dbraw/zinc/84/19/93/351841993.db2.gz MICJMLXGMQQEPG-HTQZYQBOSA-N 1 3 142.246 0.675 20 0 ACADHO CN1CC[C@@H](N(C)C2CC[NH2+]CC2)C1 259123335 351869819 /nfs/dbraw/zinc/86/98/19/351869819.db2.gz TWKWJSBHRJRGKE-LLVKDONJSA-N 1 3 197.326 0.374 20 0 ACADHO CN1CC[C@H](N(C)C2CC[NH2+]CC2)C1 259123339 351869875 /nfs/dbraw/zinc/86/98/75/351869875.db2.gz TWKWJSBHRJRGKE-NSHDSACASA-N 1 3 197.326 0.374 20 0 ACADHO CC(C)CN1C[C@@H]([NH3+])[C@H](C)C1 300049213 351895190 /nfs/dbraw/zinc/89/51/90/351895190.db2.gz QKJAQYWUAJHLAC-RKDXNWHRSA-N 1 3 156.273 0.921 20 0 ACADHO CC(C)(O)CN1CC[C@]2(CC[NH2+]C2)C1 306171621 351904558 /nfs/dbraw/zinc/90/45/58/351904558.db2.gz KLVMZVAXWXFHPR-NSHDSACASA-N 1 3 198.310 0.443 20 0 ACADHO CC(C)(O)CN1CC[C@@]2(CC[NH2+]C2)C1 306171620 351904609 /nfs/dbraw/zinc/90/46/09/351904609.db2.gz KLVMZVAXWXFHPR-LLVKDONJSA-N 1 3 198.310 0.443 20 0 ACADHO C[C@@H]1C[N@H+](CC(C)(C)N)CC[C@H]1O 306174537 351905033 /nfs/dbraw/zinc/90/50/33/351905033.db2.gz BTGHRNUPIIYTMP-RKDXNWHRSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]1C[N@@H+](CC(C)(C)N)CC[C@H]1O 306174537 351905034 /nfs/dbraw/zinc/90/50/34/351905034.db2.gz BTGHRNUPIIYTMP-RKDXNWHRSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]1C[N@H+](CC(C)(C)N)CC[C@@H]1O 306174528 351905062 /nfs/dbraw/zinc/90/50/62/351905062.db2.gz BTGHRNUPIIYTMP-BDAKNGLRSA-N 1 3 186.299 0.426 20 0 ACADHO C[C@@H]1C[N@@H+](CC(C)(C)N)CC[C@@H]1O 306174528 351905065 /nfs/dbraw/zinc/90/50/65/351905065.db2.gz BTGHRNUPIIYTMP-BDAKNGLRSA-N 1 3 186.299 0.426 20 0 ACADHO CC(C)(O)C[N@@H+]1CC[C@](C)(CN)C1 306217820 351908571 /nfs/dbraw/zinc/90/85/71/351908571.db2.gz QYJZMZDZLDYUSW-SNVBAGLBSA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(O)C[N@H+]1CC[C@](C)(CN)C1 306217820 351908572 /nfs/dbraw/zinc/90/85/72/351908572.db2.gz QYJZMZDZLDYUSW-SNVBAGLBSA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(O)C[N@@H+]1CC[C@@](C)(CN)C1 306217819 351908606 /nfs/dbraw/zinc/90/86/06/351908606.db2.gz QYJZMZDZLDYUSW-JTQLQIEISA-N 1 3 186.299 0.428 20 0 ACADHO CC(C)(O)C[N@H+]1CC[C@@](C)(CN)C1 306217819 351908608 /nfs/dbraw/zinc/90/86/08/351908608.db2.gz QYJZMZDZLDYUSW-JTQLQIEISA-N 1 3 186.299 0.428 20 0 ACADHO C1=C(C[NH2+]C2CCNCC2)COCC1 306979977 351979676 /nfs/dbraw/zinc/97/96/76/351979676.db2.gz PHLLFBTWZZXOET-UHFFFAOYSA-N 1 3 196.294 0.675 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCNC1)[C@@H]1CCCOC1 307055714 351983697 /nfs/dbraw/zinc/98/36/97/351983697.db2.gz ZLNXVKSFVRDUMX-HBNTYKKESA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCNC1)[C@H]1CCCOC1 307055713 351983769 /nfs/dbraw/zinc/98/37/69/351983769.db2.gz ZLNXVKSFVRDUMX-GARJFASQSA-N 1 3 198.310 0.753 20 0 ACADHO CC[C@@H](C)N1CCCO[C@H](C[NH3+])C1 307094585 351986544 /nfs/dbraw/zinc/98/65/44/351986544.db2.gz FIFAQLHSMISEGF-NXEZZACHSA-N 1 3 186.299 0.835 20 0 ACADHO CC[C@@H](C)N1CCCO[C@@H](C[NH3+])C1 307094620 351986630 /nfs/dbraw/zinc/98/66/30/351986630.db2.gz FIFAQLHSMISEGF-ZJUUUORDSA-N 1 3 186.299 0.835 20 0 ACADHO O[C@@H]1C[NH2+]C[C@@H]1CNC1CCCCC1 307219054 351996802 /nfs/dbraw/zinc/99/68/02/351996802.db2.gz NRNFYHFOMLXPJJ-MWLCHTKSSA-N 1 3 198.310 0.489 20 0 ACADHO O[C@@H]1CNC[C@@H]1C[NH2+]C1CCCCC1 307219054 351996803 /nfs/dbraw/zinc/99/68/03/351996803.db2.gz NRNFYHFOMLXPJJ-MWLCHTKSSA-N 1 3 198.310 0.489 20 0 ACADHO CC(C)(O)CN1CC[C@@H]2[NH2+]CC[C@H]2C1 307294206 352001098 /nfs/dbraw/zinc/00/10/98/352001098.db2.gz NBVPNKNEHKBRNW-UWVGGRQHSA-N 1 3 198.310 0.441 20 0 ACADHO CC(C)(O)CN1CC[C@@H]2[NH2+]CC[C@@H]2C1 307294208 352001117 /nfs/dbraw/zinc/00/11/17/352001117.db2.gz NBVPNKNEHKBRNW-ZJUUUORDSA-N 1 3 198.310 0.441 20 0 ACADHO CC(C)(O)CN1CC[C@H]2[NH2+]CC[C@@H]2C1 307294205 352001271 /nfs/dbraw/zinc/00/12/71/352001271.db2.gz NBVPNKNEHKBRNW-NXEZZACHSA-N 1 3 198.310 0.441 20 0 ACADHO CC(C)(O)CN1CC[C@H]2[NH2+]CC[C@H]2C1 307294207 352001320 /nfs/dbraw/zinc/00/13/20/352001320.db2.gz NBVPNKNEHKBRNW-VHSXEESVSA-N 1 3 198.310 0.441 20 0 ACADHO CC(C)CN1CCCO[C@@H](C[NH3+])C1 307335985 352004460 /nfs/dbraw/zinc/00/44/60/352004460.db2.gz NICKPEBJHODJPL-JTQLQIEISA-N 1 3 186.299 0.692 20 0 ACADHO CC(C)CN1CCCO[C@H](C[NH3+])C1 307335986 352004514 /nfs/dbraw/zinc/00/45/14/352004514.db2.gz NICKPEBJHODJPL-SNVBAGLBSA-N 1 3 186.299 0.692 20 0 ACADHO CC(C)(O)CN1CC[C@@H]2C[NH2+]C[C@@H]2C1 307455789 352014770 /nfs/dbraw/zinc/01/47/70/352014770.db2.gz DUPNREJFZDGWHR-NXEZZACHSA-N 1 3 198.310 0.299 20 0 ACADHO CC(C)(O)CN1CC[C@H]2C[NH2+]C[C@@H]2C1 307455992 352014788 /nfs/dbraw/zinc/01/47/88/352014788.db2.gz DUPNREJFZDGWHR-VHSXEESVSA-N 1 3 198.310 0.299 20 0 ACADHO CC(C)(O)CN1CC[C@H]2C[NH2+]C[C@H]2C1 307455991 352014797 /nfs/dbraw/zinc/01/47/97/352014797.db2.gz DUPNREJFZDGWHR-UWVGGRQHSA-N 1 3 198.310 0.299 20 0 ACADHO CC(C)(O)CN1CC[C@@H]2C[NH2+]C[C@H]2C1 307455993 352014909 /nfs/dbraw/zinc/01/49/09/352014909.db2.gz DUPNREJFZDGWHR-ZJUUUORDSA-N 1 3 198.310 0.299 20 0 ACADHO CC(C)(N)C[N@@H+]1C[C@H](O)C(C)(C)C1 307480359 352015837 /nfs/dbraw/zinc/01/58/37/352015837.db2.gz KBAZYOFFWVHAJH-QMMMGPOBSA-N 1 3 186.299 0.426 20 0 ACADHO CC(C)(N)C[N@H+]1C[C@H](O)C(C)(C)C1 307480359 352015839 /nfs/dbraw/zinc/01/58/39/352015839.db2.gz KBAZYOFFWVHAJH-QMMMGPOBSA-N 1 3 186.299 0.426 20 0 ACADHO CC(C)(N)C[N@@H+]1C[C@@H](O)C(C)(C)C1 307480358 352016107 /nfs/dbraw/zinc/01/61/07/352016107.db2.gz KBAZYOFFWVHAJH-MRVPVSSYSA-N 1 3 186.299 0.426 20 0 ACADHO CC(C)(N)C[N@H+]1C[C@@H](O)C(C)(C)C1 307480358 352016109 /nfs/dbraw/zinc/01/61/09/352016109.db2.gz KBAZYOFFWVHAJH-MRVPVSSYSA-N 1 3 186.299 0.426 20 0 ACADHO CC(C)(N)C[N@@H+]1CC[C@H](CO)C1 307754400 352038815 /nfs/dbraw/zinc/03/88/15/352038815.db2.gz ZKQZUKGUSAKKSA-QMMMGPOBSA-N 1 3 172.272 0.038 20 0 ACADHO CC(C)(N)C[N@H+]1CC[C@H](CO)C1 307754400 352038819 /nfs/dbraw/zinc/03/88/19/352038819.db2.gz ZKQZUKGUSAKKSA-QMMMGPOBSA-N 1 3 172.272 0.038 20 0 ACADHO [NH3+]C[C@@H]1CCN(CCc2cn[nH]c2)C1 308471020 352051714 /nfs/dbraw/zinc/05/17/14/352051714.db2.gz IOQQJKVNWINRFJ-VIFPVBQESA-N 1 3 194.282 0.233 20 0 ACADHO [NH3+]C[C@H]1CCN(CCc2cn[nH]c2)C1 308471019 352051916 /nfs/dbraw/zinc/05/19/16/352051916.db2.gz IOQQJKVNWINRFJ-SECBINFHSA-N 1 3 194.282 0.233 20 0 ACADHO CCCCN1CCCO[C@@H](C[NH3+])C1 313378955 352054740 /nfs/dbraw/zinc/05/47/40/352054740.db2.gz NZNFNLRKKORFMH-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO CCCCN1CCCO[C@H](C[NH3+])C1 313378958 352054901 /nfs/dbraw/zinc/05/49/01/352054901.db2.gz NZNFNLRKKORFMH-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO CN1CCC[C@H]1CC[N@@H+]1CC[C@@H](O)C1 334225834 352059225 /nfs/dbraw/zinc/05/92/25/352059225.db2.gz MNBCYBRQTJWNSA-WDEREUQCSA-N 1 3 198.310 0.537 20 0 ACADHO CN1CCC[C@H]1CC[N@H+]1CC[C@@H](O)C1 334225834 352059229 /nfs/dbraw/zinc/05/92/29/352059229.db2.gz MNBCYBRQTJWNSA-WDEREUQCSA-N 1 3 198.310 0.537 20 0 ACADHO CN1CCC[C@@H]1CC[N@@H+]1CC[C@@H](O)C1 334225833 352059803 /nfs/dbraw/zinc/05/98/03/352059803.db2.gz MNBCYBRQTJWNSA-GHMZBOCLSA-N 1 3 198.310 0.537 20 0 ACADHO CN1CCC[C@@H]1CC[N@H+]1CC[C@@H](O)C1 334225833 352059806 /nfs/dbraw/zinc/05/98/06/352059806.db2.gz MNBCYBRQTJWNSA-GHMZBOCLSA-N 1 3 198.310 0.537 20 0 ACADHO CC(C)CN[C@H]1[C@@H]2C[NH2+]C[C@@H]21 334832326 352083587 /nfs/dbraw/zinc/08/35/87/352083587.db2.gz CCIPKUDAZQDGOB-BRPSZJMVSA-N 1 3 154.257 0.450 20 0 ACADHO CC(C)(O)CN[C@@H]1CCCC[C@H]1[NH3+] 335279659 352092576 /nfs/dbraw/zinc/09/25/76/352092576.db2.gz JKKAUNNISXDZIE-RKDXNWHRSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@@H]1CN(C2CC2)C[C@H]1NC1C[NH2+]C1 335525729 352101882 /nfs/dbraw/zinc/10/18/82/352101882.db2.gz RLEJLLQYEHMQGI-LDYMZIIASA-N 1 3 195.310 0.031 20 0 ACADHO C[C@@H]1CN(C2CC2)C[C@@H]1NC1C[NH2+]C1 335525727 352102289 /nfs/dbraw/zinc/10/22/89/352102289.db2.gz RLEJLLQYEHMQGI-KCJUWKMLSA-N 1 3 195.310 0.031 20 0 ACADHO C[C@@H]1CCC[C@@H]1[NH2+]CC1CNC1 335551982 352102646 /nfs/dbraw/zinc/10/26/46/352102646.db2.gz NAVPKCNXCJMTFL-SCZZXKLOSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@@H]1CCC[C@H]1[NH2+]CC1CNC1 335551981 352102774 /nfs/dbraw/zinc/10/27/74/352102774.db2.gz NAVPKCNXCJMTFL-PSASIEDQSA-N 1 3 168.284 0.984 20 0 ACADHO C[C@H](C[NH3+])CNCC1=CCCOC1 379734290 352153221 /nfs/dbraw/zinc/15/32/21/352153221.db2.gz CSXUXHOWMRWJEF-SECBINFHSA-N 1 3 184.283 0.518 20 0 ACADHO CN(C)[C@@H]1C[C@H]([NH3+])C12CCC2 404655438 352156706 /nfs/dbraw/zinc/15/67/06/352156706.db2.gz PBSQJWWBCBSRFC-JGVFFNPUSA-N 1 3 154.257 0.818 20 0 ACADHO CN(C)[C@H]1C[C@H]([NH3+])C12CCC2 404655442 352156698 /nfs/dbraw/zinc/15/66/98/352156698.db2.gz PBSQJWWBCBSRFC-YUMQZZPRSA-N 1 3 154.257 0.818 20 0 ACADHO C[NH+](C)[C@H]1C[C@H](N)C12CCC2 404655442 352156700 /nfs/dbraw/zinc/15/67/00/352156700.db2.gz PBSQJWWBCBSRFC-YUMQZZPRSA-N 1 3 154.257 0.818 20 0 ACADHO C[NH+](C)[C@@H]1C[C@H](N)C12CCC2 404655438 352156708 /nfs/dbraw/zinc/15/67/08/352156708.db2.gz PBSQJWWBCBSRFC-JGVFFNPUSA-N 1 3 154.257 0.818 20 0 ACADHO CN(C)[C@@H]1C[C@@H]([NH3+])C12CCC2 404655435 352156719 /nfs/dbraw/zinc/15/67/19/352156719.db2.gz PBSQJWWBCBSRFC-HTQZYQBOSA-N 1 3 154.257 0.818 20 0 ACADHO C[NH+](C)[C@@H]1C[C@@H](N)C12CCC2 404655435 352156722 /nfs/dbraw/zinc/15/67/22/352156722.db2.gz PBSQJWWBCBSRFC-HTQZYQBOSA-N 1 3 154.257 0.818 20 0 ACADHO CN(C)[C@H]1C[C@@H]([NH3+])C12CCC2 404655440 352156731 /nfs/dbraw/zinc/15/67/31/352156731.db2.gz PBSQJWWBCBSRFC-SFYZADRCSA-N 1 3 154.257 0.818 20 0 ACADHO C[NH+](C)[C@H]1C[C@@H](N)C12CCC2 404655440 352156735 /nfs/dbraw/zinc/15/67/35/352156735.db2.gz PBSQJWWBCBSRFC-SFYZADRCSA-N 1 3 154.257 0.818 20 0 ACADHO C1CC([NH2+]CC23CC(CO2)C3)CCN1 527534132 352166583 /nfs/dbraw/zinc/16/65/83/352166583.db2.gz ZZDKAQSFLFJITN-UHFFFAOYSA-N 1 3 196.294 0.507 20 0 ACADHO C1CC(NCC23CC(CO2)C3)CC[NH2+]1 527534132 352166586 /nfs/dbraw/zinc/16/65/86/352166586.db2.gz ZZDKAQSFLFJITN-UHFFFAOYSA-N 1 3 196.294 0.507 20 0 ACADHO [NH3+][C@H]1CCC[C@H]1NCC12CC(CO1)C2 530218452 352187598 /nfs/dbraw/zinc/18/75/98/352187598.db2.gz GGEQPPREBVWHIJ-LIZLNQBYSA-N 1 3 196.294 0.635 20 0 ACADHO C[C@H]([NH3+])C[C@@H](C)NCC12CC(CO1)C2 530217358 352187710 /nfs/dbraw/zinc/18/77/10/352187710.db2.gz AZUMZPFSIQEUAJ-IZUQBHJASA-N 1 3 198.310 0.881 20 0 ACADHO [NH3+][C@@H]1CCC[C@H]1NCC12CC(CO1)C2 530218458 352187742 /nfs/dbraw/zinc/18/77/42/352187742.db2.gz GGEQPPREBVWHIJ-WYNUPADASA-N 1 3 196.294 0.635 20 0 ACADHO [NH3+][C@H]1CCC[C@@H]1NCC12CC(CO1)C2 530218453 352187883 /nfs/dbraw/zinc/18/78/83/352187883.db2.gz GGEQPPREBVWHIJ-SEQHWMEXSA-N 1 3 196.294 0.635 20 0 ACADHO C[C@@H](C[C@@H](C)[NH3+])NCC12CC(CO1)C2 530217361 352187889 /nfs/dbraw/zinc/18/78/89/352187889.db2.gz AZUMZPFSIQEUAJ-MFQSTILNSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H](NCC12CC(CO1)C2)C1C[NH2+]C1 530223382 352187920 /nfs/dbraw/zinc/18/79/20/352187920.db2.gz UTZYUSQTGVGVQK-FKTRJACZSA-N 1 3 196.294 0.363 20 0 ACADHO C[C@@H]([NH2+]CC12CC(CO1)C2)C1CNC1 530223382 352187923 /nfs/dbraw/zinc/18/79/23/352187923.db2.gz UTZYUSQTGVGVQK-FKTRJACZSA-N 1 3 196.294 0.363 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)NCC12CC(CO1)C2 530217365 352187992 /nfs/dbraw/zinc/18/79/92/352187992.db2.gz AZUMZPFSIQEUAJ-SAAXCQNUSA-N 1 3 198.310 0.881 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H]1NCC12CC(CO1)C2 530218456 352188014 /nfs/dbraw/zinc/18/80/14/352188014.db2.gz GGEQPPREBVWHIJ-WIFZPCQCSA-N 1 3 196.294 0.635 20 0 ACADHO C[C@H](NCC12CC(CO1)C2)C1C[NH2+]C1 530223383 352188279 /nfs/dbraw/zinc/18/82/79/352188279.db2.gz UTZYUSQTGVGVQK-SILCLGDVSA-N 1 3 196.294 0.363 20 0 ACADHO C[C@H]([NH2+]CC12CC(CO1)C2)C1CNC1 530223383 352188280 /nfs/dbraw/zinc/18/82/80/352188280.db2.gz UTZYUSQTGVGVQK-SILCLGDVSA-N 1 3 196.294 0.363 20 0 ACADHO CCN1C[C@@H]2C[NH2+]C[C@@]2(C)C1 536952869 352191350 /nfs/dbraw/zinc/19/13/50/352191350.db2.gz FYZZPSKBMZDJPF-IUCAKERBSA-N 1 3 154.257 0.548 20 0 ACADHO CCN1C[C@@H]2C[NH2+]C[C@]2(C)C1 536952867 352191393 /nfs/dbraw/zinc/19/13/93/352191393.db2.gz FYZZPSKBMZDJPF-DTWKUNHWSA-N 1 3 154.257 0.548 20 0 ACADHO CCN1C[C@H]2C[NH2+]C[C@@]2(C)C1 536952861 352191471 /nfs/dbraw/zinc/19/14/71/352191471.db2.gz FYZZPSKBMZDJPF-BDAKNGLRSA-N 1 3 154.257 0.548 20 0 ACADHO CCN1C[C@H]2C[NH2+]C[C@]2(C)C1 536952870 352191519 /nfs/dbraw/zinc/19/15/19/352191519.db2.gz FYZZPSKBMZDJPF-RKDXNWHRSA-N 1 3 154.257 0.548 20 0 ACADHO C[C@@]12C[NH2+]C[C@@H]1CN(C1CC1)C2 536953677 352191878 /nfs/dbraw/zinc/19/18/78/352191878.db2.gz IWBDNHRSCUGIJT-SCZZXKLOSA-N 1 3 166.268 0.690 20 0 ACADHO C[C@]12C[NH2+]C[C@@H]1CN(C1CC1)C2 536953662 352191885 /nfs/dbraw/zinc/19/18/85/352191885.db2.gz IWBDNHRSCUGIJT-PSASIEDQSA-N 1 3 166.268 0.690 20 0 ACADHO C[C@@]12C[NH2+]C[C@H]1CN(C1CC1)C2 536953680 352192120 /nfs/dbraw/zinc/19/21/20/352192120.db2.gz IWBDNHRSCUGIJT-WPRPVWTQSA-N 1 3 166.268 0.690 20 0 ACADHO C[C@]12C[NH2+]C[C@H]1CN(C1CC1)C2 536953679 352192133 /nfs/dbraw/zinc/19/21/33/352192133.db2.gz IWBDNHRSCUGIJT-WCBMZHEXSA-N 1 3 166.268 0.690 20 0 ACADHO NCCC[N@@H+]1CC[C@@H]2C[C@@H]2C1 575499252 352399783 /nfs/dbraw/zinc/39/97/83/352399783.db2.gz IARWDQQVMQNGTB-RKDXNWHRSA-N 1 3 154.257 0.677 20 0 ACADHO NCCC[N@H+]1CC[C@@H]2C[C@@H]2C1 575499252 352399789 /nfs/dbraw/zinc/39/97/89/352399789.db2.gz IARWDQQVMQNGTB-RKDXNWHRSA-N 1 3 154.257 0.677 20 0 ACADHO [NH3+]CCCN1CC[C@@H]2C[C@@H]2C1 575499252 352399790 /nfs/dbraw/zinc/39/97/90/352399790.db2.gz IARWDQQVMQNGTB-RKDXNWHRSA-N 1 3 154.257 0.677 20 0 ACADHO NCCC[N@@H+]1CC[C@H]2C[C@H]2C1 575499250 352400000 /nfs/dbraw/zinc/40/00/00/352400000.db2.gz IARWDQQVMQNGTB-IUCAKERBSA-N 1 3 154.257 0.677 20 0 ACADHO NCCC[N@H+]1CC[C@H]2C[C@H]2C1 575499250 352400002 /nfs/dbraw/zinc/40/00/02/352400002.db2.gz IARWDQQVMQNGTB-IUCAKERBSA-N 1 3 154.257 0.677 20 0 ACADHO [NH3+]CCCN1CC[C@H]2C[C@H]2C1 575499250 352400007 /nfs/dbraw/zinc/40/00/07/352400007.db2.gz IARWDQQVMQNGTB-IUCAKERBSA-N 1 3 154.257 0.677 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN1CC[C@@H]2C[C@@H]21 575545124 352620917 /nfs/dbraw/zinc/62/09/17/352620917.db2.gz ZRAHIUVURDNMKC-ZNSHCXBVSA-N 1 3 180.295 0.936 20 0 ACADHO C[C@@H]1C[NH2+]C[C@H]1CN1CC[C@H]2C[C@H]21 575545121 352620955 /nfs/dbraw/zinc/62/09/55/352620955.db2.gz ZRAHIUVURDNMKC-VPOLOUISSA-N 1 3 180.295 0.936 20 0 ACADHO C[C@@]12C[NH2+]C[C@@H]1CN(CC1CC1)C2 575549100 352633702 /nfs/dbraw/zinc/63/37/02/352633702.db2.gz HJUKLYRNCMCBLO-MNOVXSKESA-N 1 3 180.295 0.938 20 0 ACADHO C[C@@H]1CC[C@@H](O)C[N@@H+]1CC1CNC1 575557125 352662520 /nfs/dbraw/zinc/66/25/20/352662520.db2.gz KQBIQXCISPKIPR-PSASIEDQSA-N 1 3 184.283 0.051 20 0 ACADHO C[C@@H]1CC[C@@H](O)C[N@H+]1CC1CNC1 575557125 352662523 /nfs/dbraw/zinc/66/25/23/352662523.db2.gz KQBIQXCISPKIPR-PSASIEDQSA-N 1 3 184.283 0.051 20 0 ACADHO C[C@H]1C[C@H]1C[NH2+][C@H]1CCNC1 575560347 352676458 /nfs/dbraw/zinc/67/64/58/352676458.db2.gz KDFNUYZNUATKJI-CIUDSAMLSA-N 1 3 154.257 0.594 20 0 ACADHO C[C@H]1C[C@@H]1C[NH2+][C@H]1CCNC1 575560349 352676411 /nfs/dbraw/zinc/67/64/11/352676411.db2.gz KDFNUYZNUATKJI-YIZRAAEISA-N 1 3 154.257 0.594 20 0 ACADHO C[C@H](O)CN1CCC(C)([NH3+])CC1 575569599 352721097 /nfs/dbraw/zinc/72/10/97/352721097.db2.gz PWSRGBZZKKKIQL-QMMMGPOBSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@@H](O)CN1CCC(C)([NH3+])CC1 575569594 352721123 /nfs/dbraw/zinc/72/11/23/352721123.db2.gz PWSRGBZZKKKIQL-MRVPVSSYSA-N 1 3 172.272 0.180 20 0 ACADHO C[C@@H](O)[C@@H](C)N1CCC(C)([NH3+])CC1 575570361 352725392 /nfs/dbraw/zinc/72/53/92/352725392.db2.gz RYNMNFAXKVNLLO-RKDXNWHRSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](O)[C@@H](C)N1CCC(C)([NH3+])CC1 575570340 352725545 /nfs/dbraw/zinc/72/55/45/352725545.db2.gz RYNMNFAXKVNLLO-BDAKNGLRSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](O)[C@H](C)N1CCC(C)([NH3+])CC1 575570357 352725634 /nfs/dbraw/zinc/72/56/34/352725634.db2.gz RYNMNFAXKVNLLO-IUCAKERBSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@@H]([C@@H](C)O)N1CCC(C)([NH3+])CC1 575570352 352725714 /nfs/dbraw/zinc/72/57/14/352725714.db2.gz RYNMNFAXKVNLLO-DTWKUNHWSA-N 1 3 186.299 0.569 20 0 ACADHO CCN[C@@H]1[C@H](C)CC[NH2+][C@@H]1C 643077257 352936699 /nfs/dbraw/zinc/93/66/99/352936699.db2.gz MGCXYVUGOZXBNZ-IWSPIJDZSA-N 1 3 156.273 0.982 20 0 ACADHO N[C@H]1CCC[N@H+](CC2(O)CCC2)C1 575595430 352855388 /nfs/dbraw/zinc/85/53/88/352855388.db2.gz IVNWIXXSSMDVEL-VIFPVBQESA-N 1 3 184.283 0.325 20 0 ACADHO N[C@H]1CCC[N@@H+](CC2(O)CCC2)C1 575595430 352855392 /nfs/dbraw/zinc/85/53/92/352855392.db2.gz IVNWIXXSSMDVEL-VIFPVBQESA-N 1 3 184.283 0.325 20 0 ACADHO N[C@@H]1CCC[N@H+](CC2(O)CCC2)C1 575595429 352855439 /nfs/dbraw/zinc/85/54/39/352855439.db2.gz IVNWIXXSSMDVEL-SECBINFHSA-N 1 3 184.283 0.325 20 0 ACADHO N[C@@H]1CCC[N@@H+](CC2(O)CCC2)C1 575595429 352855441 /nfs/dbraw/zinc/85/54/41/352855441.db2.gz IVNWIXXSSMDVEL-SECBINFHSA-N 1 3 184.283 0.325 20 0 ACADHO CCN[C@H]1[C@H](C)[NH2+]CC[C@H]1C 643077256 352936549 /nfs/dbraw/zinc/93/65/49/352936549.db2.gz MGCXYVUGOZXBNZ-HRDYMLBCSA-N 1 3 156.273 0.982 20 0 ACADHO CCOCCN[C@@H](C[NH3+])C(C)(C)C 643075616 352936635 /nfs/dbraw/zinc/93/66/35/352936635.db2.gz CLZLHQVRIRDTHE-VIFPVBQESA-N 1 3 188.315 0.986 20 0 ACADHO CCOCCN[C@H](C[NH3+])C(C)(C)C 643075615 352936689 /nfs/dbraw/zinc/93/66/89/352936689.db2.gz CLZLHQVRIRDTHE-SECBINFHSA-N 1 3 188.315 0.986 20 0 ACADHO CCN[C@@H]1[C@@H](C)CC[NH2+][C@H]1C 643077258 352936853 /nfs/dbraw/zinc/93/68/53/352936853.db2.gz MGCXYVUGOZXBNZ-XHNCKOQMSA-N 1 3 156.273 0.982 20 0 ACADHO CCN[C@@H]1[C@@H](C)CC[NH2+][C@@H]1C 643077255 352936975 /nfs/dbraw/zinc/93/69/75/352936975.db2.gz MGCXYVUGOZXBNZ-DJLDLDEBSA-N 1 3 156.273 0.982 20 0 ACADHO CCC[C@H](O)CN[C@H](C)C[C@@H](C)[NH3+] 643452387 352951786 /nfs/dbraw/zinc/95/17/86/352951786.db2.gz OUJKTTCOFVOFGR-BBBLOLIVSA-N 1 3 188.315 0.863 20 0 ACADHO COC[C@H](C)C[NH2+][C@H](C)C[C@@H](C)N 643451597 352951832 /nfs/dbraw/zinc/95/18/32/352951832.db2.gz UQCBHXPWRWYVHV-OPRDCNLKSA-N 1 3 188.315 0.984 20 0 ACADHO CCC[C@H](O)CN[C@@H](C)C[C@@H](C)[NH3+] 643452389 352951852 /nfs/dbraw/zinc/95/18/52/352951852.db2.gz OUJKTTCOFVOFGR-UTLUCORTSA-N 1 3 188.315 0.863 20 0 ACADHO CCC[C@H](O)CN[C@H](C)C[C@H](C)[NH3+] 643452386 352951867 /nfs/dbraw/zinc/95/18/67/352951867.db2.gz OUJKTTCOFVOFGR-AEJSXWLSSA-N 1 3 188.315 0.863 20 0 ACADHO COC[C@H](C)C[NH2+][C@H](C)C[C@H](C)N 643451596 352951945 /nfs/dbraw/zinc/95/19/45/352951945.db2.gz UQCBHXPWRWYVHV-KXUCPTDWSA-N 1 3 188.315 0.984 20 0 ACADHO CCC[C@H](O)CN[C@@H](C)C[C@H](C)[NH3+] 643452388 352951926 /nfs/dbraw/zinc/95/19/26/352951926.db2.gz OUJKTTCOFVOFGR-GUBZILKMSA-N 1 3 188.315 0.863 20 0 ACADHO COC[C@H](C)C[NH2+][C@@H](C)C[C@@H](C)N 643451595 352951949 /nfs/dbraw/zinc/95/19/49/352951949.db2.gz UQCBHXPWRWYVHV-BBBLOLIVSA-N 1 3 188.315 0.984 20 0 ACADHO COC[C@H](C)C[NH2+][C@@H](C)C[C@H](C)N 643451598 352952067 /nfs/dbraw/zinc/95/20/67/352952067.db2.gz UQCBHXPWRWYVHV-UTLUCORTSA-N 1 3 188.315 0.984 20 0 ACADHO C[C@@H](NC[C@@H](C)N(C)C)[C@H]1CCC[NH2+]1 643454687 352953487 /nfs/dbraw/zinc/95/34/87/352953487.db2.gz QXIMTVXZQAWNAS-GMTAPVOTSA-N 1 3 199.342 0.667 20 0 ACADHO C[C@@H](CN[C@H](C)[C@@H]1CCC[NH2+]1)N(C)C 643454686 352953646 /nfs/dbraw/zinc/95/36/46/352953646.db2.gz QXIMTVXZQAWNAS-AXFHLTTASA-N 1 3 199.342 0.667 20 0 ACADHO C[C@@H](NC[C@@H](C)N(C)C)[C@@H]1CCC[NH2+]1 643454689 352953747 /nfs/dbraw/zinc/95/37/47/352953747.db2.gz QXIMTVXZQAWNAS-MXWKQRLJSA-N 1 3 199.342 0.667 20 0 ACADHO C[C@@H](CN[C@H](C)[C@H]1CCC[NH2+]1)N(C)C 643454688 352953777 /nfs/dbraw/zinc/95/37/77/352953777.db2.gz QXIMTVXZQAWNAS-HBNTYKKESA-N 1 3 199.342 0.667 20 0 ACADHO N[C@@H]1CCC[C@@H]1[NH2+]CCN1CCCC1 643456754 352954248 /nfs/dbraw/zinc/95/42/48/352954248.db2.gz WHJMGBZSSDIRDL-MNOVXSKESA-N 1 3 197.326 0.552 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H]1NCCN1CCCC1 643456754 352954251 /nfs/dbraw/zinc/95/42/51/352954251.db2.gz WHJMGBZSSDIRDL-MNOVXSKESA-N 1 3 197.326 0.552 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)NCCN1CCCC1 643456709 352954454 /nfs/dbraw/zinc/95/44/54/352954454.db2.gz LLVAYJSLSDPJNV-QWRGUYRKSA-N 1 3 199.342 0.798 20 0 ACADHO N[C@@H]1CCC[C@H]1[NH2+]CCN1CCCC1 643456753 352954610 /nfs/dbraw/zinc/95/46/10/352954610.db2.gz WHJMGBZSSDIRDL-GHMZBOCLSA-N 1 3 197.326 0.552 20 0 ACADHO [NH3+][C@@H]1CCC[C@H]1NCCN1CCCC1 643456753 352954616 /nfs/dbraw/zinc/95/46/16/352954616.db2.gz WHJMGBZSSDIRDL-GHMZBOCLSA-N 1 3 197.326 0.552 20 0 ACADHO C[C@@H]([NH3+])C[C@@H](C)NCCN1CCCC1 643456707 352954679 /nfs/dbraw/zinc/95/46/79/352954679.db2.gz LLVAYJSLSDPJNV-GHMZBOCLSA-N 1 3 199.342 0.798 20 0 ACADHO N[C@H]1CCC[C@@H]1[NH2+]CCN1CCCC1 643456755 352954721 /nfs/dbraw/zinc/95/47/21/352954721.db2.gz WHJMGBZSSDIRDL-QWRGUYRKSA-N 1 3 197.326 0.552 20 0 ACADHO [NH3+][C@H]1CCC[C@@H]1NCCN1CCCC1 643456755 352954724 /nfs/dbraw/zinc/95/47/24/352954724.db2.gz WHJMGBZSSDIRDL-QWRGUYRKSA-N 1 3 197.326 0.552 20 0 ACADHO C[C@@H](C[C@@H](C)[NH3+])NCCN1CCCC1 643456708 352954776 /nfs/dbraw/zinc/95/47/76/352954776.db2.gz LLVAYJSLSDPJNV-MNOVXSKESA-N 1 3 199.342 0.798 20 0 ACADHO N[C@H]1CCC[C@H]1[NH2+]CCN1CCCC1 643456756 352954852 /nfs/dbraw/zinc/95/48/52/352954852.db2.gz WHJMGBZSSDIRDL-WDEREUQCSA-N 1 3 197.326 0.552 20 0 ACADHO [NH3+][C@H]1CCC[C@H]1NCCN1CCCC1 643456756 352954853 /nfs/dbraw/zinc/95/48/53/352954853.db2.gz WHJMGBZSSDIRDL-WDEREUQCSA-N 1 3 197.326 0.552 20 0 ACADHO C[C@H]([NH3+])C[C@@H](C)NCCN1CCCC1 643456710 352954889 /nfs/dbraw/zinc/95/48/89/352954889.db2.gz LLVAYJSLSDPJNV-WDEREUQCSA-N 1 3 199.342 0.798 20 0 ACADHO CC(C)N(C)CC[NH2+][C@H]1CCC[C@H]1N 643462563 352956101 /nfs/dbraw/zinc/95/61/01/352956101.db2.gz QJZGWJUTTYBGTP-MNOVXSKESA-N 1 3 199.342 0.796 20 0 ACADHO CC(C)N(C)CC[NH2+][C@H]1CCC[C@@H]1N 643462564 352956012 /nfs/dbraw/zinc/95/60/12/352956012.db2.gz QJZGWJUTTYBGTP-QWRGUYRKSA-N 1 3 199.342 0.796 20 0 ACADHO CC(C)N(C)CC[NH2+][C@@H]1CCC[C@H]1N 643462562 352956182 /nfs/dbraw/zinc/95/61/82/352956182.db2.gz QJZGWJUTTYBGTP-GHMZBOCLSA-N 1 3 199.342 0.796 20 0 ACADHO CC(C)N(C)CC[NH2+][C@@H]1CCC[C@@H]1N 643462565 352956717 /nfs/dbraw/zinc/95/67/17/352956717.db2.gz QJZGWJUTTYBGTP-WDEREUQCSA-N 1 3 199.342 0.796 20 0 ACADHO C[C@@H]([NH2+][C@H]1CCOC1)[C@@H]1CCCCN1 643475972 352960590 /nfs/dbraw/zinc/96/05/90/352960590.db2.gz NWZSIRYIERCNEW-VWYCJHECSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H]([NH2+][C@H]1CCOC1)[C@H]1CCCCN1 643475970 352960758 /nfs/dbraw/zinc/96/07/58/352960758.db2.gz NWZSIRYIERCNEW-OUAUKWLOSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCOC1)[C@H]1CCCCN1 643475968 352960823 /nfs/dbraw/zinc/96/08/23/352960823.db2.gz NWZSIRYIERCNEW-GMTAPVOTSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCOC1)[C@@H]1CCCCN1 643475969 352960901 /nfs/dbraw/zinc/96/09/01/352960901.db2.gz NWZSIRYIERCNEW-MXWKQRLJSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@@H](CN(C)C)N[C@@H](C)[C@H]1CCC[NH2+]1 643489232 352964385 /nfs/dbraw/zinc/96/43/85/352964385.db2.gz GATUSHIICOBQSL-GARJFASQSA-N 1 3 199.342 0.667 20 0 ACADHO C[C@@H](CN(C)C)N[C@H](C)[C@H]1CCC[NH2+]1 643489233 352964399 /nfs/dbraw/zinc/96/43/99/352964399.db2.gz GATUSHIICOBQSL-HBNTYKKESA-N 1 3 199.342 0.667 20 0 ACADHO C[C@@H](CN(C)C)N[C@H](C)[C@@H]1CCC[NH2+]1 643489230 352964489 /nfs/dbraw/zinc/96/44/89/352964489.db2.gz GATUSHIICOBQSL-AXFHLTTASA-N 1 3 199.342 0.667 20 0 ACADHO NC[C@H]1CCC[C@@H]1[NH2+]C[C@H]1CCCO1 643492175 352966521 /nfs/dbraw/zinc/96/65/21/352966521.db2.gz WNEZNJDWPCHEIS-MXWKQRLJSA-N 1 3 198.310 0.882 20 0 ACADHO NC[C@H]1CCC[C@H]1[NH2+]C[C@H]1CCCO1 643492173 352966589 /nfs/dbraw/zinc/96/65/89/352966589.db2.gz WNEZNJDWPCHEIS-GMTAPVOTSA-N 1 3 198.310 0.882 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@@H](O)C1)[C@H]1CCCCN1 643493559 352967227 /nfs/dbraw/zinc/96/72/27/352967227.db2.gz DMOCEEYCWSYENE-UKKRHICBSA-N 1 3 198.310 0.630 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@@H](O)C1)[C@H]1CCCCN1 643493557 352967597 /nfs/dbraw/zinc/96/75/97/352967597.db2.gz DMOCEEYCWSYENE-CHWFTXMASA-N 1 3 198.310 0.630 20 0 ACADHO C[C@@H]([NH2+][C@H]1C[C@@H](O)C1)[C@@H]1CCCCN1 643493560 352967609 /nfs/dbraw/zinc/96/76/09/352967609.db2.gz DMOCEEYCWSYENE-ZNSHCXBVSA-N 1 3 198.310 0.630 20 0 ACADHO C[C@H]([NH2+][C@H]1C[C@@H](O)C1)[C@@H]1CCCCN1 643493558 352967613 /nfs/dbraw/zinc/96/76/13/352967613.db2.gz DMOCEEYCWSYENE-MMWGEVLESA-N 1 3 198.310 0.630 20 0 ACADHO C[C@H]1CC[NH2+]CC[C@@H]1N[C@H]1C[C@@H](O)C1 643493620 352968054 /nfs/dbraw/zinc/96/80/54/352968054.db2.gz WQFZJXHLVCMPLH-MMWGEVLESA-N 1 3 198.310 0.487 20 0 ACADHO C[C@H]1CC[NH2+]CC[C@H]1N[C@H]1C[C@@H](O)C1 643493621 352968244 /nfs/dbraw/zinc/96/82/44/352968244.db2.gz WQFZJXHLVCMPLH-UKKRHICBSA-N 1 3 198.310 0.487 20 0 ACADHO C[C@@H]1CC[NH2+]CC[C@@H]1N[C@H]1C[C@@H](O)C1 643493622 352968600 /nfs/dbraw/zinc/96/86/00/352968600.db2.gz WQFZJXHLVCMPLH-ZNSHCXBVSA-N 1 3 198.310 0.487 20 0 ACADHO C[C@@H]1CC[NH2+]CC[C@H]1N[C@H]1C[C@@H](O)C1 643493619 352968741 /nfs/dbraw/zinc/96/87/41/352968741.db2.gz WQFZJXHLVCMPLH-CHWFTXMASA-N 1 3 198.310 0.487 20 0 ACADHO COC[C@@H](NCC[NH3+])C1CCCC1 643495828 352969291 /nfs/dbraw/zinc/96/92/91/352969291.db2.gz PYSDMKMFCZXICX-SNVBAGLBSA-N 1 3 186.299 0.740 20 0 ACADHO COC[C@H](NCC[NH3+])C1CCCC1 643495827 352969592 /nfs/dbraw/zinc/96/95/92/352969592.db2.gz PYSDMKMFCZXICX-JTQLQIEISA-N 1 3 186.299 0.740 20 0 ACADHO C[NH2+]CCCN[C@@H](COC)C(C)C 643498358 352970981 /nfs/dbraw/zinc/97/09/81/352970981.db2.gz FTRCYSQOSRSYGX-JTQLQIEISA-N 1 3 188.315 0.857 20 0 ACADHO CNCCC[NH2+][C@@H](COC)C(C)C 643498358 352970982 /nfs/dbraw/zinc/97/09/82/352970982.db2.gz FTRCYSQOSRSYGX-JTQLQIEISA-N 1 3 188.315 0.857 20 0 ACADHO C[NH2+]CCCN[C@H](COC)C(C)C 643498359 352971362 /nfs/dbraw/zinc/97/13/62/352971362.db2.gz FTRCYSQOSRSYGX-SNVBAGLBSA-N 1 3 188.315 0.857 20 0 ACADHO CNCCC[NH2+][C@H](COC)C(C)C 643498359 352971365 /nfs/dbraw/zinc/97/13/65/352971365.db2.gz FTRCYSQOSRSYGX-SNVBAGLBSA-N 1 3 188.315 0.857 20 0 ACADHO C[NH2+]CCCN[C@@H](C)[C@@H](C)OC 643498396 352971896 /nfs/dbraw/zinc/97/18/96/352971896.db2.gz VCCATQLTOBMONH-DTWKUNHWSA-N 1 3 174.288 0.609 20 0 ACADHO CNCCC[NH2+][C@@H](C)[C@@H](C)OC 643498396 352971897 /nfs/dbraw/zinc/97/18/97/352971897.db2.gz VCCATQLTOBMONH-DTWKUNHWSA-N 1 3 174.288 0.609 20 0 ACADHO C[NH2+]CCCN[C@@H](C)[C@H](C)OC 643498397 352971913 /nfs/dbraw/zinc/97/19/13/352971913.db2.gz VCCATQLTOBMONH-IUCAKERBSA-N 1 3 174.288 0.609 20 0 ACADHO CNCCC[NH2+][C@@H](C)[C@H](C)OC 643498397 352971914 /nfs/dbraw/zinc/97/19/14/352971914.db2.gz VCCATQLTOBMONH-IUCAKERBSA-N 1 3 174.288 0.609 20 0 ACADHO C[NH2+]CCCN[C@H](C)[C@H]1CCCO1 643498529 352972017 /nfs/dbraw/zinc/97/20/17/352972017.db2.gz RCYMKVOJILBOCK-NXEZZACHSA-N 1 3 186.299 0.753 20 0 ACADHO CNCCC[NH2+][C@H](C)[C@H]1CCCO1 643498529 352972018 /nfs/dbraw/zinc/97/20/18/352972018.db2.gz RCYMKVOJILBOCK-NXEZZACHSA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]CCCN[C@H](C)[C@H](C)OC 643498395 352972063 /nfs/dbraw/zinc/97/20/63/352972063.db2.gz VCCATQLTOBMONH-BDAKNGLRSA-N 1 3 174.288 0.609 20 0 ACADHO CNCCC[NH2+][C@H](C)[C@H](C)OC 643498395 352972065 /nfs/dbraw/zinc/97/20/65/352972065.db2.gz VCCATQLTOBMONH-BDAKNGLRSA-N 1 3 174.288 0.609 20 0 ACADHO C[NH2+]CCCN[C@H](C)[C@@H]1CCCO1 643498532 352972087 /nfs/dbraw/zinc/97/20/87/352972087.db2.gz RCYMKVOJILBOCK-ZJUUUORDSA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]CCCN[C@@H]1C[C@H](C)O[C@@H]1C 643498630 352972328 /nfs/dbraw/zinc/97/23/28/352972328.db2.gz OCMMQVVUJFKHAL-IVZWLZJFSA-N 1 3 186.299 0.751 20 0 ACADHO CC[NH2+]CCCN[C@@H]1CCO[C@@H]1C 643499103 352972805 /nfs/dbraw/zinc/97/28/05/352972805.db2.gz UTRSLJLNTFKSHP-NXEZZACHSA-N 1 3 186.299 0.753 20 0 ACADHO CC[NH2+]CCCN[C@@H](C)[C@@H](C)OC 643498837 352972836 /nfs/dbraw/zinc/97/28/36/352972836.db2.gz JHNFGUXCRMRCPK-VHSXEESVSA-N 1 3 188.315 0.999 20 0 ACADHO CC[NH2+]CCCN[C@H](C)[C@@H](C)OC 643498835 352972848 /nfs/dbraw/zinc/97/28/48/352972848.db2.gz JHNFGUXCRMRCPK-NXEZZACHSA-N 1 3 188.315 0.999 20 0 ACADHO CC[NH2+]CCCN[C@H]1CCO[C@H]1C 643499104 352972896 /nfs/dbraw/zinc/97/28/96/352972896.db2.gz UTRSLJLNTFKSHP-UWVGGRQHSA-N 1 3 186.299 0.753 20 0 ACADHO CC[NH2+]CCCN[C@@H](C)[C@H](C)OC 643498836 352972930 /nfs/dbraw/zinc/97/29/30/352972930.db2.gz JHNFGUXCRMRCPK-UWVGGRQHSA-N 1 3 188.315 0.999 20 0 ACADHO CC[NH2+]CCCN[C@@H]1CCO[C@H]1C 643499105 352972961 /nfs/dbraw/zinc/97/29/61/352972961.db2.gz UTRSLJLNTFKSHP-VHSXEESVSA-N 1 3 186.299 0.753 20 0 ACADHO CC[NH2+]CCCN[C@H]1CCO[C@@H]1C 643499106 352973195 /nfs/dbraw/zinc/97/31/95/352973195.db2.gz UTRSLJLNTFKSHP-ZJUUUORDSA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]CCCN[C@@H]1C[C@H](C)O[C@H]1C 643498632 352973277 /nfs/dbraw/zinc/97/32/77/352973277.db2.gz OCMMQVVUJFKHAL-LPEHRKFASA-N 1 3 186.299 0.751 20 0 ACADHO CC[NH2+]CCCN[C@H](C)[C@H](C)OC 643498838 352973353 /nfs/dbraw/zinc/97/33/53/352973353.db2.gz JHNFGUXCRMRCPK-ZJUUUORDSA-N 1 3 188.315 0.999 20 0 ACADHO CC[C@@H](NCC[NH2+]C)C1CC1 643504428 352974690 /nfs/dbraw/zinc/97/46/90/352974690.db2.gz JNLWCXSCWFLLNZ-SECBINFHSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]CCN[C@H]1C[C@@H](C)N(C2CC2)C1 643504441 352975082 /nfs/dbraw/zinc/97/50/82/352975082.db2.gz MBFPFQXEYHGCRU-ZJUUUORDSA-N 1 3 197.326 0.421 20 0 ACADHO C[NH2+]CCN[C@@H]1C[C@H](C)N(C2CC2)C1 643504440 352975197 /nfs/dbraw/zinc/97/51/97/352975197.db2.gz MBFPFQXEYHGCRU-VHSXEESVSA-N 1 3 197.326 0.421 20 0 ACADHO C[NH2+]CCN[C@@H]1C[C@@H](C)N(C2CC2)C1 643504438 352975229 /nfs/dbraw/zinc/97/52/29/352975229.db2.gz MBFPFQXEYHGCRU-NXEZZACHSA-N 1 3 197.326 0.421 20 0 ACADHO CC[C@H](NCC[NH2+]C)C1CC1 643504429 352975262 /nfs/dbraw/zinc/97/52/62/352975262.db2.gz JNLWCXSCWFLLNZ-VIFPVBQESA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]CCN[C@H]1C[C@H](C)N(C2CC2)C1 643504439 352975270 /nfs/dbraw/zinc/97/52/70/352975270.db2.gz MBFPFQXEYHGCRU-UWVGGRQHSA-N 1 3 197.326 0.421 20 0 ACADHO C[NH2+]CCN[C@@H]1CN(C2CC2)C[C@@H]1C 643504481 352975714 /nfs/dbraw/zinc/97/57/14/352975714.db2.gz WXGJMIWTQTZNCX-GXSJLCMTSA-N 1 3 197.326 0.278 20 0 ACADHO C[NH2+]CCN[C@H]1CN(C2CC2)C[C@@H]1C 643504484 352975955 /nfs/dbraw/zinc/97/59/55/352975955.db2.gz WXGJMIWTQTZNCX-ONGXEEELSA-N 1 3 197.326 0.278 20 0 ACADHO C[NH2+]CCN[C@H]1CN(C2CC2)C[C@H]1C 643504482 352976210 /nfs/dbraw/zinc/97/62/10/352976210.db2.gz WXGJMIWTQTZNCX-KOLCDFICSA-N 1 3 197.326 0.278 20 0 ACADHO C[C@@H](N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1CC1 643533308 353000136 /nfs/dbraw/zinc/00/01/36/353000136.db2.gz GHOCBBUXMXFCBE-PRQTWWFRSA-N 1 3 166.268 0.592 20 0 ACADHO CC[C@H](N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1CC1 643533610 353000215 /nfs/dbraw/zinc/00/02/15/353000215.db2.gz XJTLNACIWFBAGC-ZRUFSTJUSA-N 1 3 180.295 0.982 20 0 ACADHO CC[C@@H](N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1CC1 643533609 353000347 /nfs/dbraw/zinc/00/03/47/353000347.db2.gz XJTLNACIWFBAGC-YTWAJWBKSA-N 1 3 180.295 0.982 20 0 ACADHO C1CC1C(N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1CC1 643533547 353000382 /nfs/dbraw/zinc/00/03/82/353000382.db2.gz PHCWGGXRYPINME-IAZYJMLFSA-N 1 3 192.306 0.982 20 0 ACADHO C[C@H](N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1CC1 643533306 353000405 /nfs/dbraw/zinc/00/04/05/353000405.db2.gz GHOCBBUXMXFCBE-BEYHFKMWSA-N 1 3 166.268 0.592 20 0 ACADHO CC[C@@H]1CC[C@@H]1NC[C@H]1C[NH2+]C[C@H]1O 643531599 353000437 /nfs/dbraw/zinc/00/04/37/353000437.db2.gz SGUYHWKWZAGPPP-CHWFTXMASA-N 1 3 198.310 0.345 20 0 ACADHO CC[C@@H]1CC[C@@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643534210 353000707 /nfs/dbraw/zinc/00/07/07/353000707.db2.gz OIMJXNZBLQTUIB-UVOCVTCTSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@@H]1[C@@H](N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C[C@H]1C 643533954 353000711 /nfs/dbraw/zinc/00/07/11/353000711.db2.gz IROZMNJHOBVRFM-LBWRMUMUSA-N 1 3 180.295 0.838 20 0 ACADHO C[C@@H]1C[C@H](N[C@H]2[C@@H]3C[NH2+]C[C@@H]32)[C@@H]1C 643533952 353000764 /nfs/dbraw/zinc/00/07/64/353000764.db2.gz IROZMNJHOBVRFM-FJCSBZGASA-N 1 3 180.295 0.838 20 0 ACADHO CC[C@H]1CC[C@@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643539117 353000768 /nfs/dbraw/zinc/00/07/68/353000768.db2.gz OIMJXNZBLQTUIB-QUARPLMYSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@H](N[C@H]1[C@@H]2C[NH2+]C[C@@H]21)[C@H]1C[C@H]1C 643534653 353000772 /nfs/dbraw/zinc/00/07/72/353000772.db2.gz ZLFXBRAFWWUVKJ-HDKHJMDYSA-N 1 3 180.295 0.838 20 0 ACADHO CC1(C)CC[C@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643533959 353000826 /nfs/dbraw/zinc/00/08/26/353000826.db2.gz IRQXIENFLTYODW-RGOKHQFPSA-N 1 3 180.295 0.982 20 0 ACADHO CC[C@H]1CC[C@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643539116 353000905 /nfs/dbraw/zinc/00/09/05/353000905.db2.gz OIMJXNZBLQTUIB-FBDQPXRJSA-N 1 3 180.295 0.982 20 0 ACADHO CC1(C)CC[C@@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643533958 353000941 /nfs/dbraw/zinc/00/09/41/353000941.db2.gz IRQXIENFLTYODW-QCLAVDOMSA-N 1 3 180.295 0.982 20 0 ACADHO CC[C@@H]1CC[C@H]1N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643534209 353000971 /nfs/dbraw/zinc/00/09/71/353000971.db2.gz OIMJXNZBLQTUIB-NZFPMDFQSA-N 1 3 180.295 0.982 20 0 ACADHO C[C@@H]1C[C@@H]1[C@@H](C)N[C@H]1[C@@H]2C[NH2+]C[C@@H]21 643534657 353000984 /nfs/dbraw/zinc/00/09/84/353000984.db2.gz ZLFXBRAFWWUVKJ-UUFBCVLASA-N 1 3 180.295 0.838 20 0 ACADHO C[C@@H](NC[C@@H]1C[NH2+]CCCO1)C1CC1 643542339 353003006 /nfs/dbraw/zinc/00/30/06/353003006.db2.gz OZUSMPXMUHEWHX-KOLCDFICSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H](NC[C@H]1C[NH2+]CCCO1)C1CC1 643542338 353003296 /nfs/dbraw/zinc/00/32/96/353003296.db2.gz OZUSMPXMUHEWHX-GXSJLCMTSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H](NC[C@H]1C[NH2+]CCCO1)C1CC1 643542340 353003414 /nfs/dbraw/zinc/00/34/14/353003414.db2.gz OZUSMPXMUHEWHX-MWLCHTKSSA-N 1 3 198.310 0.753 20 0 ACADHO CCCC[N@H+](C)C[C@@H](O)CN 19405181 371625253 /nfs/dbraw/zinc/62/52/53/371625253.db2.gz VNNJDEOMBCPASM-QMMMGPOBSA-N 1 3 160.261 0.038 20 0 ACADHO CCCC[N@@H+](C)C[C@@H](O)CN 19405181 371625257 /nfs/dbraw/zinc/62/52/57/371625257.db2.gz VNNJDEOMBCPASM-QMMMGPOBSA-N 1 3 160.261 0.038 20 0 ACADHO CCCCN(C)C[C@@H](O)C[NH3+] 19405181 371625261 /nfs/dbraw/zinc/62/52/61/371625261.db2.gz VNNJDEOMBCPASM-QMMMGPOBSA-N 1 3 160.261 0.038 20 0 ACADHO CCCC[N@H+](C)C[C@H](O)CN 19405184 371625387 /nfs/dbraw/zinc/62/53/87/371625387.db2.gz VNNJDEOMBCPASM-MRVPVSSYSA-N 1 3 160.261 0.038 20 0 ACADHO CCCC[N@@H+](C)C[C@H](O)CN 19405184 371625391 /nfs/dbraw/zinc/62/53/91/371625391.db2.gz VNNJDEOMBCPASM-MRVPVSSYSA-N 1 3 160.261 0.038 20 0 ACADHO CCCCN(C)C[C@H](O)C[NH3+] 19405184 371625397 /nfs/dbraw/zinc/62/53/97/371625397.db2.gz VNNJDEOMBCPASM-MRVPVSSYSA-N 1 3 160.261 0.038 20 0 ACADHO C[C@@H]1CN(CC[NH3+])C[C@@H]1C 86008348 371651855 /nfs/dbraw/zinc/65/18/55/371651855.db2.gz KWIXUBQUGJYLIS-OCAPTIKFSA-N 1 3 142.246 0.533 20 0 ACADHO C[C@H]1C[C@@H]1C[NH2+][C@@H]1CCNC1 166810227 371681799 /nfs/dbraw/zinc/68/17/99/371681799.db2.gz KDFNUYZNUATKJI-DJLDLDEBSA-N 1 3 154.257 0.594 20 0 ACADHO C[C@H]1C[C@H]1C[NH2+][C@@H]1CCNC1 166810426 371681875 /nfs/dbraw/zinc/68/18/75/371681875.db2.gz KDFNUYZNUATKJI-XHNCKOQMSA-N 1 3 154.257 0.594 20 0 ACADHO CN1CCCN([C@H]2CCC[C@@H]2[NH3+])CC1 238856196 371731378 /nfs/dbraw/zinc/73/13/78/371731378.db2.gz VHYJFJACQXFBDM-QWRGUYRKSA-N 1 3 197.326 0.504 20 0 in-vitro ACADHO CN1CCCN([C@@H]2CCC[C@H]2[NH3+])CC1 238856194 371731473 /nfs/dbraw/zinc/73/14/73/371731473.db2.gz VHYJFJACQXFBDM-GHMZBOCLSA-N 1 3 197.326 0.504 20 0 in-vitro ACADHO CN1CCCN([C@H]2CCC[C@H]2[NH3+])CC1 238856195 371731592 /nfs/dbraw/zinc/73/15/92/371731592.db2.gz VHYJFJACQXFBDM-MNOVXSKESA-N 1 3 197.326 0.504 20 0 in-vitro ACADHO [NH3+][C@@H]1CCC[C@@H](N[C@H]2CCOC2)C1 250663238 371735135 /nfs/dbraw/zinc/73/51/35/371735135.db2.gz QUQMZNAFEKBVHU-BBBLOLIVSA-N 1 3 184.283 0.635 20 0 ACADHO [NH3+][C@@H]1CCC[C@H](N[C@H]2CCOC2)C1 250663240 371735425 /nfs/dbraw/zinc/73/54/25/371735425.db2.gz QUQMZNAFEKBVHU-UTLUCORTSA-N 1 3 184.283 0.635 20 0 ACADHO C[C@H]1C[NH2+]C[C@@H](C)[C@@H]1N 256011067 371738862 /nfs/dbraw/zinc/73/88/62/371738862.db2.gz XJSUUJDMFDMIGK-ZMONIFLSSA-N 1 3 128.219 0.189 20 0 ACADHO C[C@H]1CNC[C@@H](C)[C@@H]1[NH3+] 256011067 371738865 /nfs/dbraw/zinc/73/88/65/371738865.db2.gz XJSUUJDMFDMIGK-ZMONIFLSSA-N 1 3 128.219 0.189 20 0 ACADHO C[C@@]1(CN2CC[C@H](CO)C2)CC[NH2+]C1 306510396 371758873 /nfs/dbraw/zinc/75/88/73/371758873.db2.gz KYVAIGYUUUYQKE-WDEREUQCSA-N 1 3 198.310 0.300 20 0 ACADHO C[C@@H]1CCN(C)CCN1CC(C)(C)[NH3+] 306511019 371758934 /nfs/dbraw/zinc/75/89/34/371758934.db2.gz MCXZVPJFALYNBC-SNVBAGLBSA-N 1 3 199.342 0.750 20 0 ACADHO CC(C)(N)C(=O)N[C@@H]1CCC[C@H]([NH3+])C1 307137391 371773039 /nfs/dbraw/zinc/77/30/39/371773039.db2.gz XCMWMJMZZHCCAL-JGVFFNPUSA-N 1 3 199.298 0.110 20 0 ACADHO CC(C)(N)C(=O)N[C@@H]1CCC[C@@H]([NH3+])C1 307137390 371773066 /nfs/dbraw/zinc/77/30/66/371773066.db2.gz XCMWMJMZZHCCAL-HTQZYQBOSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H](N[C@@H]1CCC[C@H]1O)C1C[NH2+]C1 644165971 371878634 /nfs/dbraw/zinc/87/86/34/371878634.db2.gz JWXPRYPJEWRMKC-FXBDTBDDSA-N 1 3 184.283 0.097 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCC[C@H]1O)C1CNC1 644165971 371878639 /nfs/dbraw/zinc/87/86/39/371878639.db2.gz JWXPRYPJEWRMKC-FXBDTBDDSA-N 1 3 184.283 0.097 20 0 ACADHO C[C@@H](N[C@@H]1CCC[C@H]1O)C1C[NH2+]C1 644165972 371879157 /nfs/dbraw/zinc/87/91/57/371879157.db2.gz JWXPRYPJEWRMKC-SZEHBUNVSA-N 1 3 184.283 0.097 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCC[C@H]1O)C1CNC1 644165972 371879161 /nfs/dbraw/zinc/87/91/61/371879161.db2.gz JWXPRYPJEWRMKC-SZEHBUNVSA-N 1 3 184.283 0.097 20 0 ACADHO C[C@H](O)C[NH2+][C@@H](C)C1=CCN(C)CC1 644619215 371889820 /nfs/dbraw/zinc/88/98/20/371889820.db2.gz ZGNWGOBQDPJTHI-UWVGGRQHSA-N 1 3 198.310 0.607 20 0 ACADHO C[C@@H](O)C[NH2+][C@H](C)C1=CCN(C)CC1 644619214 371889926 /nfs/dbraw/zinc/88/99/26/371889926.db2.gz ZGNWGOBQDPJTHI-NXEZZACHSA-N 1 3 198.310 0.607 20 0 ACADHO C[C@H](O)C[NH2+][C@H](C)C1=CCN(C)CC1 644619216 371890202 /nfs/dbraw/zinc/89/02/02/371890202.db2.gz ZGNWGOBQDPJTHI-VHSXEESVSA-N 1 3 198.310 0.607 20 0 ACADHO C[C@H]([NH2+]C[C@@H](C)O)C1=CCN(C)CC1 644619217 371890216 /nfs/dbraw/zinc/89/02/16/371890216.db2.gz ZGNWGOBQDPJTHI-ZJUUUORDSA-N 1 3 198.310 0.607 20 0 ACADHO N[C@@H]1CCC[N@H+](C[C@@H]2CCCOC2)C1 70558176 375334132 /nfs/dbraw/zinc/33/41/32/375334132.db2.gz BLQWWQLQTGAZSU-WDEREUQCSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@@H]1CCC[N@@H+](C[C@@H]2CCCOC2)C1 70558176 375334136 /nfs/dbraw/zinc/33/41/36/375334136.db2.gz BLQWWQLQTGAZSU-WDEREUQCSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@H]1CCC[N@H+](C[C@@H]2CCCOC2)C1 70558175 375334243 /nfs/dbraw/zinc/33/42/43/375334243.db2.gz BLQWWQLQTGAZSU-QWRGUYRKSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@H]1CCC[N@@H+](C[C@@H]2CCCOC2)C1 70558175 375334244 /nfs/dbraw/zinc/33/42/44/375334244.db2.gz BLQWWQLQTGAZSU-QWRGUYRKSA-N 1 3 198.310 0.836 20 0 ACADHO N[C@H]1CCC[N@H+](CC[C@@H]2CCCO2)C1 70586172 375334310 /nfs/dbraw/zinc/33/43/10/375334310.db2.gz BTZDQIKWHUCMLA-QWRGUYRKSA-N 1 3 198.310 0.979 20 0 ACADHO N[C@H]1CCC[N@@H+](CC[C@@H]2CCCO2)C1 70586172 375334313 /nfs/dbraw/zinc/33/43/13/375334313.db2.gz BTZDQIKWHUCMLA-QWRGUYRKSA-N 1 3 198.310 0.979 20 0 ACADHO N[C@@H]1CCC[N@H+](CC[C@@H]2CCCO2)C1 70586173 375334988 /nfs/dbraw/zinc/33/49/88/375334988.db2.gz BTZDQIKWHUCMLA-MNOVXSKESA-N 1 3 198.310 0.979 20 0 ACADHO N[C@@H]1CCC[N@@H+](CC[C@@H]2CCCO2)C1 70586173 375334995 /nfs/dbraw/zinc/33/49/95/375334995.db2.gz BTZDQIKWHUCMLA-MNOVXSKESA-N 1 3 198.310 0.979 20 0 ACADHO CC(C)(N)C[N@@H+]1CC[C@@H](CO)C1 306507852 375450854 /nfs/dbraw/zinc/45/08/54/375450854.db2.gz ZKQZUKGUSAKKSA-MRVPVSSYSA-N 1 3 172.272 0.038 20 0 ACADHO CC(C)(N)C[N@H+]1CC[C@@H](CO)C1 306507852 375450860 /nfs/dbraw/zinc/45/08/60/375450860.db2.gz ZKQZUKGUSAKKSA-MRVPVSSYSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@@H]1C[C@@H]([NH3+])CN1CC1CCOCC1 307338257 375468088 /nfs/dbraw/zinc/46/80/88/375468088.db2.gz SHJOEGCYOXWHPX-MWLCHTKSSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@@H]1C[C@H]([NH3+])CN1CC1CCOCC1 307338252 375468106 /nfs/dbraw/zinc/46/81/06/375468106.db2.gz SHJOEGCYOXWHPX-KOLCDFICSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]1C[C@@H]([NH3+])CN1CC1CCOCC1 307338247 375468150 /nfs/dbraw/zinc/46/81/50/375468150.db2.gz SHJOEGCYOXWHPX-GXSJLCMTSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H]1C[C@H]([NH3+])CN1CC1CCOCC1 307338263 375468260 /nfs/dbraw/zinc/46/82/60/375468260.db2.gz SHJOEGCYOXWHPX-ONGXEEELSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H](NC[C@@H](C)N(C)C)[C@@H]1CCC[NH2+]1 400404546 375504702 /nfs/dbraw/zinc/50/47/02/375504702.db2.gz QXIMTVXZQAWNAS-VWYCJHECSA-N 1 3 199.342 0.667 20 0 ACADHO C[C@H](NC[C@H](C)N(C)C)[C@@H]1CCC[NH2+]1 400404538 375504770 /nfs/dbraw/zinc/50/47/70/375504770.db2.gz QXIMTVXZQAWNAS-DCAQKATOSA-N 1 3 199.342 0.667 20 0 ACADHO C[C@H](NC[C@H](C)N(C)C)[C@H]1CCC[NH2+]1 400404541 375504863 /nfs/dbraw/zinc/50/48/63/375504863.db2.gz QXIMTVXZQAWNAS-GARJFASQSA-N 1 3 199.342 0.667 20 0 ACADHO C[C@H](NC[C@@H](C)N(C)C)[C@H]1CCC[NH2+]1 400404543 375504985 /nfs/dbraw/zinc/50/49/85/375504985.db2.gz QXIMTVXZQAWNAS-OUAUKWLOSA-N 1 3 199.342 0.667 20 0 ACADHO C[C@H]1C[C@H](NCCC[NH+](C)C)CO1 401897515 375518384 /nfs/dbraw/zinc/51/83/84/375518384.db2.gz YSGYJWHRLKDTDC-UWVGGRQHSA-N 1 3 186.299 0.705 20 0 ACADHO C[C@@H]1C[C@H](NCCC[NH+](C)C)CO1 401897517 375518408 /nfs/dbraw/zinc/51/84/08/375518408.db2.gz YSGYJWHRLKDTDC-ZJUUUORDSA-N 1 3 186.299 0.705 20 0 ACADHO C[C@@H]1C[C@@H](NCCC[NH+](C)C)CO1 401897514 375518526 /nfs/dbraw/zinc/51/85/26/375518526.db2.gz YSGYJWHRLKDTDC-NXEZZACHSA-N 1 3 186.299 0.705 20 0 ACADHO C[C@H]1C[C@@H](NCCC[NH+](C)C)CO1 401897516 375518676 /nfs/dbraw/zinc/51/86/76/375518676.db2.gz YSGYJWHRLKDTDC-VHSXEESVSA-N 1 3 186.299 0.705 20 0 ACADHO CC(C)(O)C[NH2+][C@H]1C[C@H](N)C1(C)C 405502181 375536392 /nfs/dbraw/zinc/53/63/92/375536392.db2.gz RCDVYARLHMHOCN-YUMQZZPRSA-N 1 3 186.299 0.473 20 0 ACADHO CC(C)(O)C[NH2+][C@H]1C[C@@H](N)C1(C)C 405502178 375536031 /nfs/dbraw/zinc/53/60/31/375536031.db2.gz RCDVYARLHMHOCN-SFYZADRCSA-N 1 3 186.299 0.473 20 0 ACADHO CC(C)(O)CN[C@H]1C[C@@H]([NH3+])C1(C)C 405502178 375536036 /nfs/dbraw/zinc/53/60/36/375536036.db2.gz RCDVYARLHMHOCN-SFYZADRCSA-N 1 3 186.299 0.473 20 0 ACADHO CCOCCN[C@@H]1C[C@@H]([NH3+])C1(C)C 405530201 375536091 /nfs/dbraw/zinc/53/60/91/375536091.db2.gz XXKXDGWZECMEPF-RKDXNWHRSA-N 1 3 186.299 0.738 20 0 ACADHO CCOCC[NH2+][C@@H]1C[C@@H](N)C1(C)C 405530201 375536093 /nfs/dbraw/zinc/53/60/93/375536093.db2.gz XXKXDGWZECMEPF-RKDXNWHRSA-N 1 3 186.299 0.738 20 0 ACADHO CC(C)(O)C[NH2+][C@@H]1C[C@H](N)C1(C)C 405502175 375536120 /nfs/dbraw/zinc/53/61/20/375536120.db2.gz RCDVYARLHMHOCN-JGVFFNPUSA-N 1 3 186.299 0.473 20 0 ACADHO CC(C)(O)CN[C@@H]1C[C@H]([NH3+])C1(C)C 405502175 375536124 /nfs/dbraw/zinc/53/61/24/375536124.db2.gz RCDVYARLHMHOCN-JGVFFNPUSA-N 1 3 186.299 0.473 20 0 ACADHO CCOCCN[C@H]1C[C@H]([NH3+])C1(C)C 405530194 375536211 /nfs/dbraw/zinc/53/62/11/375536211.db2.gz XXKXDGWZECMEPF-IUCAKERBSA-N 1 3 186.299 0.738 20 0 ACADHO CCOCC[NH2+][C@H]1C[C@H](N)C1(C)C 405530194 375536216 /nfs/dbraw/zinc/53/62/16/375536216.db2.gz XXKXDGWZECMEPF-IUCAKERBSA-N 1 3 186.299 0.738 20 0 ACADHO CC(C)(O)CN[C@H]1C[C@H]([NH3+])C1(C)C 405502181 375536396 /nfs/dbraw/zinc/53/63/96/375536396.db2.gz RCDVYARLHMHOCN-YUMQZZPRSA-N 1 3 186.299 0.473 20 0 ACADHO COCCCN[C@@H]1C[C@H]([NH3+])C1(C)C 405445367 375536430 /nfs/dbraw/zinc/53/64/30/375536430.db2.gz FOPHQAZKAKPXQB-DTWKUNHWSA-N 1 3 186.299 0.738 20 0 ACADHO COCCCN[C@H]1C[C@H]([NH3+])C1(C)C 405445370 375536456 /nfs/dbraw/zinc/53/64/56/375536456.db2.gz FOPHQAZKAKPXQB-IUCAKERBSA-N 1 3 186.299 0.738 20 0 ACADHO CCOCCN[C@H]1C[C@@H]([NH3+])C1(C)C 405530179 375536541 /nfs/dbraw/zinc/53/65/41/375536541.db2.gz XXKXDGWZECMEPF-BDAKNGLRSA-N 1 3 186.299 0.738 20 0 ACADHO CCOCC[NH2+][C@H]1C[C@@H](N)C1(C)C 405530179 375536544 /nfs/dbraw/zinc/53/65/44/375536544.db2.gz XXKXDGWZECMEPF-BDAKNGLRSA-N 1 3 186.299 0.738 20 0 ACADHO COCCCN[C@@H]1C[C@@H]([NH3+])C1(C)C 405445372 375536580 /nfs/dbraw/zinc/53/65/80/375536580.db2.gz FOPHQAZKAKPXQB-RKDXNWHRSA-N 1 3 186.299 0.738 20 0 ACADHO CC(C)(O)C[NH2+][C@@H]1C[C@@H](N)C1(C)C 405502171 375536726 /nfs/dbraw/zinc/53/67/26/375536726.db2.gz RCDVYARLHMHOCN-HTQZYQBOSA-N 1 3 186.299 0.473 20 0 ACADHO CC(C)(O)CN[C@@H]1C[C@@H]([NH3+])C1(C)C 405502171 375536730 /nfs/dbraw/zinc/53/67/30/375536730.db2.gz RCDVYARLHMHOCN-HTQZYQBOSA-N 1 3 186.299 0.473 20 0 ACADHO COCCN[C@H]1C[C@H]([NH3+])C1(C)C 405390050 375536765 /nfs/dbraw/zinc/53/67/65/375536765.db2.gz MBEHZQWWWUFORF-YUMQZZPRSA-N 1 3 172.272 0.348 20 0 ACADHO COCC[NH2+][C@H]1C[C@H](N)C1(C)C 405390050 375536773 /nfs/dbraw/zinc/53/67/73/375536773.db2.gz MBEHZQWWWUFORF-YUMQZZPRSA-N 1 3 172.272 0.348 20 0 ACADHO CCOCCN[C@@H]1C[C@H]([NH3+])C1(C)C 405530184 375536824 /nfs/dbraw/zinc/53/68/24/375536824.db2.gz XXKXDGWZECMEPF-DTWKUNHWSA-N 1 3 186.299 0.738 20 0 ACADHO CCOCC[NH2+][C@@H]1C[C@H](N)C1(C)C 405530184 375536829 /nfs/dbraw/zinc/53/68/29/375536829.db2.gz XXKXDGWZECMEPF-DTWKUNHWSA-N 1 3 186.299 0.738 20 0 ACADHO COCCN[C@H]1C[C@@H]([NH3+])C1(C)C 405390048 375537053 /nfs/dbraw/zinc/53/70/53/375537053.db2.gz MBEHZQWWWUFORF-SFYZADRCSA-N 1 3 172.272 0.348 20 0 ACADHO COCC[NH2+][C@H]1C[C@@H](N)C1(C)C 405390048 375537061 /nfs/dbraw/zinc/53/70/61/375537061.db2.gz MBEHZQWWWUFORF-SFYZADRCSA-N 1 3 172.272 0.348 20 0 ACADHO COCCN[C@@H]1C[C@H]([NH3+])C1(C)C 405390046 375537129 /nfs/dbraw/zinc/53/71/29/375537129.db2.gz MBEHZQWWWUFORF-JGVFFNPUSA-N 1 3 172.272 0.348 20 0 ACADHO COCC[NH2+][C@@H]1C[C@H](N)C1(C)C 405390046 375537133 /nfs/dbraw/zinc/53/71/33/375537133.db2.gz MBEHZQWWWUFORF-JGVFFNPUSA-N 1 3 172.272 0.348 20 0 ACADHO COCCCN[C@H]1C[C@@H]([NH3+])C1(C)C 405445364 375537148 /nfs/dbraw/zinc/53/71/48/375537148.db2.gz FOPHQAZKAKPXQB-BDAKNGLRSA-N 1 3 186.299 0.738 20 0 ACADHO COCCN[C@@H]1C[C@@H]([NH3+])C1(C)C 405390044 375537195 /nfs/dbraw/zinc/53/71/95/375537195.db2.gz MBEHZQWWWUFORF-HTQZYQBOSA-N 1 3 172.272 0.348 20 0 ACADHO COCC[NH2+][C@@H]1C[C@@H](N)C1(C)C 405390044 375537202 /nfs/dbraw/zinc/53/72/02/375537202.db2.gz MBEHZQWWWUFORF-HTQZYQBOSA-N 1 3 172.272 0.348 20 0 ACADHO C[C@H](CCC[NH3+])NC(=O)C1(N)CCC1 647063764 375612235 /nfs/dbraw/zinc/61/22/35/375612235.db2.gz LQBUJRXXNIEBAJ-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO C[C@@H](CCC[NH3+])NC(=O)C1(N)CCC1 647063765 375612441 /nfs/dbraw/zinc/61/24/41/375612441.db2.gz LQBUJRXXNIEBAJ-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO C[C@H](NC[C@H]1C[NH2+]C[C@H]1O)C1CCC1 647540728 375654337 /nfs/dbraw/zinc/65/43/37/375654337.db2.gz MOWBLDWSFUMUGN-JMJZKYOTSA-N 1 3 198.310 0.345 20 0 ACADHO C[C@H]([NH2+]C[C@H]1CNC[C@H]1O)C1CCC1 647540728 375654344 /nfs/dbraw/zinc/65/43/44/375654344.db2.gz MOWBLDWSFUMUGN-JMJZKYOTSA-N 1 3 198.310 0.345 20 0 ACADHO CC(C)([NH3+])CNC[C@@H]1C[C@H](F)CN1 647547857 375661223 /nfs/dbraw/zinc/66/12/23/375661223.db2.gz IGVVQTXEUCAWQC-YUMQZZPRSA-N 1 3 189.278 0.013 20 0 ACADHO Cc1cn[nH]c1CN[C@@H](C)C[C@H](C)[NH3+] 647552053 375661860 /nfs/dbraw/zinc/66/18/60/375661860.db2.gz CWMQNDXDJYXBHH-IUCAKERBSA-N 1 3 196.298 0.934 20 0 ACADHO Cc1cn[nH]c1CN[C@H](C)C[C@H](C)[NH3+] 647552052 375662119 /nfs/dbraw/zinc/66/21/19/375662119.db2.gz CWMQNDXDJYXBHH-DTWKUNHWSA-N 1 3 196.298 0.934 20 0 ACADHO Cc1cn[nH]c1CN[C@H](C)C[C@@H](C)[NH3+] 647552054 375662741 /nfs/dbraw/zinc/66/27/41/375662741.db2.gz CWMQNDXDJYXBHH-RKDXNWHRSA-N 1 3 196.298 0.934 20 0 ACADHO Cc1cn[nH]c1CN[C@@H](C)C[C@@H](C)[NH3+] 647552051 375662832 /nfs/dbraw/zinc/66/28/32/375662832.db2.gz CWMQNDXDJYXBHH-BDAKNGLRSA-N 1 3 196.298 0.934 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)N[C@@H]1CO[C@H](C)C1 647804784 375667568 /nfs/dbraw/zinc/66/75/68/375667568.db2.gz YUIWLGGWVYFURP-QEYWKRMJSA-N 1 3 186.299 0.879 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)N[C@H]1CO[C@@H](C)C1 647804782 375667661 /nfs/dbraw/zinc/66/76/61/375667661.db2.gz YUIWLGGWVYFURP-AATLWQCWSA-N 1 3 186.299 0.879 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)N[C@H]1CO[C@H](C)C1 647804783 375667686 /nfs/dbraw/zinc/66/76/86/375667686.db2.gz YUIWLGGWVYFURP-AXTSPUMRSA-N 1 3 186.299 0.879 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)N[C@@H]1CO[C@@H](C)C1 647804785 375667919 /nfs/dbraw/zinc/66/79/19/375667919.db2.gz YUIWLGGWVYFURP-XKNYDFJKSA-N 1 3 186.299 0.879 20 0 ACADHO CC(C)[C@](C)(CN)[NH2+]CCF 647869503 375671566 /nfs/dbraw/zinc/67/15/66/375671566.db2.gz GMPRSJXFXMJTEZ-QMMMGPOBSA-N 1 3 162.252 0.919 20 0 ACADHO CC(C)[C@@](C)(CN)[NH2+]CCF 647869501 375671619 /nfs/dbraw/zinc/67/16/19/375671619.db2.gz GMPRSJXFXMJTEZ-MRVPVSSYSA-N 1 3 162.252 0.919 20 0 ACADHO COCCCNCC1([NH3+])CCC1 647907618 375675070 /nfs/dbraw/zinc/67/50/70/375675070.db2.gz LMZVXGAHMJQRBB-UHFFFAOYSA-N 1 3 172.272 0.494 20 0 ACADHO C[C@@H](N)C[N@@H+]1CC[C@@H]2OCC[C@@H]2C1 647995186 375685773 /nfs/dbraw/zinc/68/57/73/375685773.db2.gz DASMFFXDRLRROW-BBBLOLIVSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@@H]1CC[C@@H](O)CN1C[C@@H]1CC[NH2+]C1 647997595 375685957 /nfs/dbraw/zinc/68/59/57/375685957.db2.gz RLLVLHZPPCEASP-GMTAPVOTSA-N 1 3 198.310 0.441 20 0 ACADHO NCC[NH2+][C@@H](CN)C1CCCCC1 647987979 375681844 /nfs/dbraw/zinc/68/18/44/375681844.db2.gz BAIIIRFSWFTAEF-JTQLQIEISA-N 1 3 185.315 0.442 20 0 ACADHO NCC[NH2+][C@H](CN)C1CCCCC1 647987980 375682115 /nfs/dbraw/zinc/68/21/15/375682115.db2.gz BAIIIRFSWFTAEF-SNVBAGLBSA-N 1 3 185.315 0.442 20 0 ACADHO CCN1C[C@H](C)N(C[C@H](C)[NH3+])C[C@@H]1C 647989060 375683280 /nfs/dbraw/zinc/68/32/80/375683280.db2.gz CMQRLNRWRQWKTQ-DCAQKATOSA-N 1 3 199.342 0.748 20 0 ACADHO C[C@H]([NH3+])CN1C[C@H](C)N(C)C[C@@H]1C 647989131 375683372 /nfs/dbraw/zinc/68/33/72/375683372.db2.gz NGWCWXGVIYLVFY-GUBZILKMSA-N 1 3 185.315 0.358 20 0 ACADHO C[NH2+]CCCN1C[C@@H](C)N(C)C[C@@H]1C 647989096 375683515 /nfs/dbraw/zinc/68/35/15/375683515.db2.gz HNVFFQQFTLFLAF-MNOVXSKESA-N 1 3 199.342 0.620 20 0 ACADHO C[NH2+]CCCN[C@@H](C)Cn1cccn1 647991637 375683558 /nfs/dbraw/zinc/68/35/58/375683558.db2.gz VFCQGMBGHRHUGN-JTQLQIEISA-N 1 3 196.298 0.471 20 0 ACADHO C[C@H](N)C[NH2+][C@H](CN)C1CCCCC1 647988158 375683604 /nfs/dbraw/zinc/68/36/04/375683604.db2.gz WBUXVBKFVJTFFY-GXSJLCMTSA-N 1 3 199.342 0.831 20 0 ACADHO CCN1C[C@H](C)N(C[C@H](C)[NH3+])C[C@H]1C 647989059 375683631 /nfs/dbraw/zinc/68/36/31/375683631.db2.gz CMQRLNRWRQWKTQ-AXFHLTTASA-N 1 3 199.342 0.748 20 0 ACADHO CCN1C[C@H](C)N(C[C@@H](C)[NH3+])C[C@H]1C 647989061 375683785 /nfs/dbraw/zinc/68/37/85/375683785.db2.gz CMQRLNRWRQWKTQ-MXWKQRLJSA-N 1 3 199.342 0.748 20 0 ACADHO C[NH2+]CCCN[C@H](C)Cn1cccn1 647991638 375683818 /nfs/dbraw/zinc/68/38/18/375683818.db2.gz VFCQGMBGHRHUGN-SNVBAGLBSA-N 1 3 196.298 0.471 20 0 ACADHO C[NH2+]CCCN1C[C@@H](C)N(C)C[C@H]1C 647989095 375683901 /nfs/dbraw/zinc/68/39/01/375683901.db2.gz HNVFFQQFTLFLAF-GHMZBOCLSA-N 1 3 199.342 0.620 20 0 ACADHO C[NH2+]CCCN1C[C@H](C)N(C)C[C@@H]1C 647989097 375683935 /nfs/dbraw/zinc/68/39/35/375683935.db2.gz HNVFFQQFTLFLAF-QWRGUYRKSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@@H](N)C[NH2+][C@H](CN)C1CCCCC1 647988160 375684020 /nfs/dbraw/zinc/68/40/20/375684020.db2.gz WBUXVBKFVJTFFY-MWLCHTKSSA-N 1 3 199.342 0.831 20 0 ACADHO C[C@H]([NH3+])CN1C[C@H](C)N(C)C[C@H]1C 647989133 375684063 /nfs/dbraw/zinc/68/40/63/375684063.db2.gz NGWCWXGVIYLVFY-LPEHRKFASA-N 1 3 185.315 0.358 20 0 ACADHO C[C@@H](N)C[NH2+][C@@H](CN)C1CCCCC1 647988159 375684107 /nfs/dbraw/zinc/68/41/07/375684107.db2.gz WBUXVBKFVJTFFY-KOLCDFICSA-N 1 3 199.342 0.831 20 0 ACADHO C[C@H]([NH3+])CN1C[C@@H](C)N(C)C[C@@H]1C 647989130 375684121 /nfs/dbraw/zinc/68/41/21/375684121.db2.gz NGWCWXGVIYLVFY-AEJSXWLSSA-N 1 3 185.315 0.358 20 0 ACADHO CCN1C[C@H](C)N(C[C@@H](C)[NH3+])C[C@@H]1C 647989062 375684148 /nfs/dbraw/zinc/68/41/48/375684148.db2.gz CMQRLNRWRQWKTQ-VWYCJHECSA-N 1 3 199.342 0.748 20 0 ACADHO C[C@H](N)C[NH2+][C@@H](CN)C1CCCCC1 647988161 375684218 /nfs/dbraw/zinc/68/42/18/375684218.db2.gz WBUXVBKFVJTFFY-ONGXEEELSA-N 1 3 199.342 0.831 20 0 ACADHO C[NH2+]CCCN1C[C@H](C)N(C)C[C@H]1C 647989098 375684259 /nfs/dbraw/zinc/68/42/59/375684259.db2.gz HNVFFQQFTLFLAF-WDEREUQCSA-N 1 3 199.342 0.620 20 0 ACADHO C[C@H]([NH3+])CN1C[C@@H](C)N(C)C[C@H]1C 647989132 375684344 /nfs/dbraw/zinc/68/43/44/375684344.db2.gz NGWCWXGVIYLVFY-IVZWLZJFSA-N 1 3 185.315 0.358 20 0 ACADHO C[C@@H]1CC[C@H](O)CN1C[C@@H]1CC[NH2+]C1 647997596 375685078 /nfs/dbraw/zinc/68/50/78/375685078.db2.gz RLLVLHZPPCEASP-MXWKQRLJSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@@H]1CC[C@H](O)CN1C[C@H]1CC[NH2+]C1 647997598 375685412 /nfs/dbraw/zinc/68/54/12/375685412.db2.gz RLLVLHZPPCEASP-VWYCJHECSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](N)C[N@@H+]1CC[C@@H]2OCC[C@@H]2C1 647995185 375685527 /nfs/dbraw/zinc/68/55/27/375685527.db2.gz DASMFFXDRLRROW-AEJSXWLSSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@H](N)C[N@H+]1CC[C@@H]2OCC[C@@H]2C1 647995185 375685530 /nfs/dbraw/zinc/68/55/30/375685530.db2.gz DASMFFXDRLRROW-AEJSXWLSSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@@H](N)C[N@H+]1CC[C@@H]2OCC[C@@H]2C1 647995186 375685776 /nfs/dbraw/zinc/68/57/76/375685776.db2.gz DASMFFXDRLRROW-BBBLOLIVSA-N 1 3 184.283 0.444 20 0 ACADHO C[C@@H]1CC[C@@H](O)CN1C[C@H]1CC[NH2+]C1 647997597 375685810 /nfs/dbraw/zinc/68/58/10/375685810.db2.gz RLLVLHZPPCEASP-OUAUKWLOSA-N 1 3 198.310 0.441 20 0 ACADHO CC[C@H]([NH3+])CNC(=O)C1(N)CCCC1 648145313 375697854 /nfs/dbraw/zinc/69/78/54/375697854.db2.gz BJAZIRDGJRXDEV-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO NCC(=O)Nc1ccc2c(c1)C[NH2+]C2 648147025 375697960 /nfs/dbraw/zinc/69/79/60/375697960.db2.gz YKAAHDFZUHPPGY-UHFFFAOYSA-N 1 3 191.234 0.187 20 0 ACADHO CC[C@H](N)C(=O)N(C)C1(C[NH3+])CCC1 648147063 375698290 /nfs/dbraw/zinc/69/82/90/375698290.db2.gz FLYHCVSFXGEQAT-QMMMGPOBSA-N 1 3 199.298 0.064 20 0 ACADHO CC[C@@H](N)C(=O)N(C)C1(C[NH3+])CCC1 648147216 375698491 /nfs/dbraw/zinc/69/84/91/375698491.db2.gz FLYHCVSFXGEQAT-MRVPVSSYSA-N 1 3 199.298 0.064 20 0 ACADHO CC[C@@H]([NH3+])CNC(=O)C1(N)CCCC1 648145312 375698649 /nfs/dbraw/zinc/69/86/49/375698649.db2.gz BJAZIRDGJRXDEV-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO C[C@@H]([NH3+])C[C@@H](C)NC(=O)C1(N)CCC1 648190159 375702738 /nfs/dbraw/zinc/70/27/38/375702738.db2.gz CKWKPLHCFLNHHV-HTQZYQBOSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)NC(=O)C1(N)CCC1 648190162 375702749 /nfs/dbraw/zinc/70/27/49/375702749.db2.gz CKWKPLHCFLNHHV-YUMQZZPRSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@H]([NH3+])C[C@@H](C)NC(=O)C1(N)CCC1 648190160 375702795 /nfs/dbraw/zinc/70/27/95/375702795.db2.gz CKWKPLHCFLNHHV-JGVFFNPUSA-N 1 3 199.298 0.110 20 0 ACADHO C[C@@H](C[C@@H](C)[NH3+])NC(=O)C1(N)CCC1 648190161 375702812 /nfs/dbraw/zinc/70/28/12/375702812.db2.gz CKWKPLHCFLNHHV-SFYZADRCSA-N 1 3 199.298 0.110 20 0 ACADHO CCOCCN1CC[C@H](C[NH3+])C1 36229805 409317646 /nfs/dbraw/zinc/31/76/46/409317646.db2.gz MWCVXNOXBFMKSP-SECBINFHSA-N 1 3 172.272 0.304 20 0 ACADHO CCOCCN1CC[C@@H](C[NH3+])C1 36229806 409317727 /nfs/dbraw/zinc/31/77/27/409317727.db2.gz MWCVXNOXBFMKSP-VIFPVBQESA-N 1 3 172.272 0.304 20 0 ACADHO CCOCC[N@H+](C)C1CCNCC1 36300726 409318741 /nfs/dbraw/zinc/31/87/41/409318741.db2.gz GVHBJEZAPQIZRX-UHFFFAOYSA-N 1 3 186.299 0.707 20 0 ACADHO CCOCC[N@@H+](C)C1CCNCC1 36300726 409318744 /nfs/dbraw/zinc/31/87/44/409318744.db2.gz GVHBJEZAPQIZRX-UHFFFAOYSA-N 1 3 186.299 0.707 20 0 ACADHO CC[C@@H](C)CN(C)C[C@H](O)C[NH3+] 37172846 409323957 /nfs/dbraw/zinc/32/39/57/409323957.db2.gz XKGQCQICBMHYHW-RKDXNWHRSA-N 1 3 174.288 0.284 20 0 ACADHO CCCCC[N@H+](C)C[C@H](O)CN 37165490 409324481 /nfs/dbraw/zinc/32/44/81/409324481.db2.gz CNMWYRBQXHSILF-SECBINFHSA-N 1 3 174.288 0.428 20 0 ACADHO CCCCC[N@@H+](C)C[C@H](O)CN 37165490 409324494 /nfs/dbraw/zinc/32/44/94/409324494.db2.gz CNMWYRBQXHSILF-SECBINFHSA-N 1 3 174.288 0.428 20 0 ACADHO CCCCCN(C)C[C@H](O)C[NH3+] 37165490 409324502 /nfs/dbraw/zinc/32/45/02/409324502.db2.gz CNMWYRBQXHSILF-SECBINFHSA-N 1 3 174.288 0.428 20 0 ACADHO CC[C@@H](C)N(C)C[C@H](O)C[NH3+] 37109942 409326104 /nfs/dbraw/zinc/32/61/04/409326104.db2.gz GMCWGZMJOMIRJF-HTQZYQBOSA-N 1 3 160.261 0.036 20 0 ACADHO CC[C@H](C)CN(C)C[C@H](O)C[NH3+] 37172847 409326726 /nfs/dbraw/zinc/32/67/26/409326726.db2.gz XKGQCQICBMHYHW-DTWKUNHWSA-N 1 3 174.288 0.284 20 0 ACADHO CC[C@H](C)N(C)C[C@H](O)C[NH3+] 37109943 409326485 /nfs/dbraw/zinc/32/64/85/409326485.db2.gz GMCWGZMJOMIRJF-JGVFFNPUSA-N 1 3 160.261 0.036 20 0 ACADHO CCCCC[N@H+](C)C[C@@H](O)CN 37165492 409326888 /nfs/dbraw/zinc/32/68/88/409326888.db2.gz CNMWYRBQXHSILF-VIFPVBQESA-N 1 3 174.288 0.428 20 0 ACADHO CCCCC[N@@H+](C)C[C@@H](O)CN 37165492 409326894 /nfs/dbraw/zinc/32/68/94/409326894.db2.gz CNMWYRBQXHSILF-VIFPVBQESA-N 1 3 174.288 0.428 20 0 ACADHO CCCCCN(C)C[C@@H](O)C[NH3+] 37165492 409326901 /nfs/dbraw/zinc/32/69/01/409326901.db2.gz CNMWYRBQXHSILF-VIFPVBQESA-N 1 3 174.288 0.428 20 0 ACADHO C[C@@H](O)CNC[C@@H]1CC[N@@H+](C2CC2)C1 37904447 409339276 /nfs/dbraw/zinc/33/92/76/409339276.db2.gz PUKMAMRNQHRGSQ-ZJUUUORDSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@@H](O)CNC[C@@H]1CC[N@H+](C2CC2)C1 37904447 409339279 /nfs/dbraw/zinc/33/92/79/409339279.db2.gz PUKMAMRNQHRGSQ-ZJUUUORDSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@@H](O)CNC[C@H]1CC[N@@H+](C2CC2)C1 37904449 409339995 /nfs/dbraw/zinc/33/99/95/409339995.db2.gz PUKMAMRNQHRGSQ-NXEZZACHSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@@H](O)CNC[C@H]1CC[N@H+](C2CC2)C1 37904449 409339996 /nfs/dbraw/zinc/33/99/96/409339996.db2.gz PUKMAMRNQHRGSQ-NXEZZACHSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](O)CNC[C@@H]1CC[N@H+](C2CC2)C1 37904446 409340109 /nfs/dbraw/zinc/34/01/09/409340109.db2.gz PUKMAMRNQHRGSQ-UWVGGRQHSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](O)CNC[C@H]1CC[N@@H+](C2CC2)C1 37904448 409340900 /nfs/dbraw/zinc/34/09/00/409340900.db2.gz PUKMAMRNQHRGSQ-VHSXEESVSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](O)CNC[C@H]1CC[N@H+](C2CC2)C1 37904448 409340906 /nfs/dbraw/zinc/34/09/06/409340906.db2.gz PUKMAMRNQHRGSQ-VHSXEESVSA-N 1 3 198.310 0.441 20 0 ACADHO C[NH2+]CCNC(C1CC1)C1CC1 39017508 409342118 /nfs/dbraw/zinc/34/21/18/409342118.db2.gz OUHPFBCXWUKRGM-UHFFFAOYSA-N 1 3 168.284 0.984 20 0 ACADHO CN(CCC[NH3+])C[C@H]1CCOC1 41045960 409346819 /nfs/dbraw/zinc/34/68/19/409346819.db2.gz QDGIKCCAGDTCMV-SECBINFHSA-N 1 3 172.272 0.304 20 0 ACADHO C[N@H+](CCCN)C[C@H]1CCOC1 41045960 409346809 /nfs/dbraw/zinc/34/68/09/409346809.db2.gz QDGIKCCAGDTCMV-SECBINFHSA-N 1 3 172.272 0.304 20 0 ACADHO C[N@@H+](CCCN)C[C@H]1CCOC1 41045960 409346815 /nfs/dbraw/zinc/34/68/15/409346815.db2.gz QDGIKCCAGDTCMV-SECBINFHSA-N 1 3 172.272 0.304 20 0 ACADHO C[N@H+](CCCN)C[C@@H]1CCOC1 41045959 409346872 /nfs/dbraw/zinc/34/68/72/409346872.db2.gz QDGIKCCAGDTCMV-VIFPVBQESA-N 1 3 172.272 0.304 20 0 ACADHO C[N@@H+](CCCN)C[C@@H]1CCOC1 41045959 409346880 /nfs/dbraw/zinc/34/68/80/409346880.db2.gz QDGIKCCAGDTCMV-VIFPVBQESA-N 1 3 172.272 0.304 20 0 ACADHO CN(CCC[NH3+])C[C@@H]1CCOC1 41045959 409346884 /nfs/dbraw/zinc/34/68/84/409346884.db2.gz QDGIKCCAGDTCMV-VIFPVBQESA-N 1 3 172.272 0.304 20 0 ACADHO C[C@H]([NH3+])CN1CCN(CC2CC2)CC1 42317778 409350210 /nfs/dbraw/zinc/35/02/10/409350210.db2.gz WCRCYOYEZQESAQ-JTQLQIEISA-N 1 3 197.326 0.361 20 0 ACADHO CCCN(CC)C[C@@](C)(O)C[NH2+]C 652336913 409351828 /nfs/dbraw/zinc/35/18/28/409351828.db2.gz OFZPCYBVCHZTAA-JTQLQIEISA-N 1 3 188.315 0.689 20 0 ACADHO CNC[C@](C)(O)C[N@@H+]1CC[C@@H](C)C1 652337446 409351842 /nfs/dbraw/zinc/35/18/42/409351842.db2.gz MJILGSZZAFPGIW-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@](C)(O)C[N@H+]1CC[C@@H](C)C1 652337446 409351846 /nfs/dbraw/zinc/35/18/46/409351846.db2.gz MJILGSZZAFPGIW-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@](C)(O)CN1CC[C@@H](C)C1 652337446 409351849 /nfs/dbraw/zinc/35/18/49/409351849.db2.gz MJILGSZZAFPGIW-ZJUUUORDSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@](C)(O)C[N@@H+]1CC[C@H](C)C1 652337444 409351956 /nfs/dbraw/zinc/35/19/56/409351956.db2.gz MJILGSZZAFPGIW-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@](C)(O)C[N@H+]1CC[C@H](C)C1 652337444 409351961 /nfs/dbraw/zinc/35/19/61/409351961.db2.gz MJILGSZZAFPGIW-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@](C)(O)CN1CC[C@H](C)C1 652337444 409351964 /nfs/dbraw/zinc/35/19/64/409351964.db2.gz MJILGSZZAFPGIW-UWVGGRQHSA-N 1 3 186.299 0.299 20 0 ACADHO C[C@H]([NH3+])CNC1(CO)CCCC1 652344338 409352042 /nfs/dbraw/zinc/35/20/42/409352042.db2.gz QGKFCHDXPFXFIV-QMMMGPOBSA-N 1 3 172.272 0.228 20 0 ACADHO CCN(CC)C[C@](C)(O)C[NH2+]C 652335890 409352055 /nfs/dbraw/zinc/35/20/55/409352055.db2.gz OYZJVOBPSWTCAT-SECBINFHSA-N 1 3 174.288 0.299 20 0 ACADHO CC[NH+](CC)C[C@](C)(O)CNC 652335890 409352058 /nfs/dbraw/zinc/35/20/58/409352058.db2.gz OYZJVOBPSWTCAT-SECBINFHSA-N 1 3 174.288 0.299 20 0 ACADHO C[NH2+]CCCNC1(CO)CCCC1 652344336 409352111 /nfs/dbraw/zinc/35/21/11/409352111.db2.gz QECMJDCYWINTOY-UHFFFAOYSA-N 1 3 186.299 0.491 20 0 ACADHO OCC1(NC[C@H]2CC[NH2+]C2)CCCC1 652344305 409352122 /nfs/dbraw/zinc/35/21/22/409352122.db2.gz KOXHSFIHTHMYHL-JTQLQIEISA-N 1 3 198.310 0.491 20 0 ACADHO CCN(CC)C[C@@](C)(O)C[NH2+]C 652335891 409352185 /nfs/dbraw/zinc/35/21/85/409352185.db2.gz OYZJVOBPSWTCAT-VIFPVBQESA-N 1 3 174.288 0.299 20 0 ACADHO CC[NH+](CC)C[C@@](C)(O)CNC 652335891 409352186 /nfs/dbraw/zinc/35/21/86/409352186.db2.gz OYZJVOBPSWTCAT-VIFPVBQESA-N 1 3 174.288 0.299 20 0 ACADHO CNC[C@@](C)(O)C[N@H+](C)CC1CC1 652337192 409352193 /nfs/dbraw/zinc/35/21/93/409352193.db2.gz QZXMRJHUFBXACP-SNVBAGLBSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@@](C)(O)C[N@@H+](C)CC1CC1 652337192 409352194 /nfs/dbraw/zinc/35/21/94/409352194.db2.gz QZXMRJHUFBXACP-SNVBAGLBSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@@](C)(O)CN(C)CC1CC1 652337192 409352196 /nfs/dbraw/zinc/35/21/96/409352196.db2.gz QZXMRJHUFBXACP-SNVBAGLBSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@@](C)(O)CN(C)CC(C)C 652336892 409352358 /nfs/dbraw/zinc/35/23/58/409352358.db2.gz LCHBAXVWTFENPI-SNVBAGLBSA-N 1 3 188.315 0.545 20 0 ACADHO CCCN(C)C[C@](C)(O)C[NH2+]C 652336858 409352409 /nfs/dbraw/zinc/35/24/09/409352409.db2.gz IJEBMUCRHTXPJU-SECBINFHSA-N 1 3 174.288 0.299 20 0 ACADHO CCC[N@H+](C)C[C@](C)(O)CNC 652336858 409352414 /nfs/dbraw/zinc/35/24/14/409352414.db2.gz IJEBMUCRHTXPJU-SECBINFHSA-N 1 3 174.288 0.299 20 0 ACADHO CCC[N@@H+](C)C[C@](C)(O)CNC 652336858 409352417 /nfs/dbraw/zinc/35/24/17/409352417.db2.gz IJEBMUCRHTXPJU-SECBINFHSA-N 1 3 174.288 0.299 20 0 ACADHO C[C@@H]([NH3+])CNC1(CO)CCCC1 652344337 409352547 /nfs/dbraw/zinc/35/25/47/409352547.db2.gz QGKFCHDXPFXFIV-MRVPVSSYSA-N 1 3 172.272 0.228 20 0 ACADHO CNC[C@@](C)(O)C[N@@H+]1CCC[C@H]1C 652338045 409352565 /nfs/dbraw/zinc/35/25/65/409352565.db2.gz YOQRADYLHVKWPT-NXEZZACHSA-N 1 3 186.299 0.441 20 0 ACADHO CNC[C@@](C)(O)C[N@H+]1CCC[C@H]1C 652338045 409352569 /nfs/dbraw/zinc/35/25/69/409352569.db2.gz YOQRADYLHVKWPT-NXEZZACHSA-N 1 3 186.299 0.441 20 0 ACADHO C[NH2+]C[C@@](C)(O)CN1CCC[C@H]1C 652338045 409352573 /nfs/dbraw/zinc/35/25/73/409352573.db2.gz YOQRADYLHVKWPT-NXEZZACHSA-N 1 3 186.299 0.441 20 0 ACADHO CNC[C@@](C)(O)C[N@@H+]1CC[C@H](C)C1 652337445 409352586 /nfs/dbraw/zinc/35/25/86/409352586.db2.gz MJILGSZZAFPGIW-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@@](C)(O)C[N@H+]1CC[C@H](C)C1 652337445 409352592 /nfs/dbraw/zinc/35/25/92/409352592.db2.gz MJILGSZZAFPGIW-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@@](C)(O)CN1CC[C@H](C)C1 652337445 409352594 /nfs/dbraw/zinc/35/25/94/409352594.db2.gz MJILGSZZAFPGIW-VHSXEESVSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@](C)(O)C[N@H+](C)CC1CC1 652337191 409352738 /nfs/dbraw/zinc/35/27/38/409352738.db2.gz QZXMRJHUFBXACP-JTQLQIEISA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@](C)(O)C[N@@H+](C)CC1CC1 652337191 409352744 /nfs/dbraw/zinc/35/27/44/409352744.db2.gz QZXMRJHUFBXACP-JTQLQIEISA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@](C)(O)CN(C)CC1CC1 652337191 409352748 /nfs/dbraw/zinc/35/27/48/409352748.db2.gz QZXMRJHUFBXACP-JTQLQIEISA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@@](C)(O)CN1CCCC1 652335802 409352920 /nfs/dbraw/zinc/35/29/20/409352920.db2.gz HQUQKYCHEJHYJO-SECBINFHSA-N 1 3 172.272 0.053 20 0 ACADHO CNC[C@@](C)(O)C[NH+]1CCCC1 652335802 409352924 /nfs/dbraw/zinc/35/29/24/409352924.db2.gz HQUQKYCHEJHYJO-SECBINFHSA-N 1 3 172.272 0.053 20 0 ACADHO OCC1(NC[C@@H]2CC[NH2+]C2)CCCC1 652344306 409352935 /nfs/dbraw/zinc/35/29/35/409352935.db2.gz KOXHSFIHTHMYHL-SNVBAGLBSA-N 1 3 198.310 0.491 20 0 ACADHO CCCCN(C)C[C@](C)(O)C[NH2+]C 652335996 409352981 /nfs/dbraw/zinc/35/29/81/409352981.db2.gz XJCYIVDWGAWQOP-SNVBAGLBSA-N 1 3 188.315 0.689 20 0 ACADHO CCCC[N@H+](C)C[C@](C)(O)CNC 652335996 409352984 /nfs/dbraw/zinc/35/29/84/409352984.db2.gz XJCYIVDWGAWQOP-SNVBAGLBSA-N 1 3 188.315 0.689 20 0 ACADHO CCCC[N@@H+](C)C[C@](C)(O)CNC 652335996 409352989 /nfs/dbraw/zinc/35/29/89/409352989.db2.gz XJCYIVDWGAWQOP-SNVBAGLBSA-N 1 3 188.315 0.689 20 0 ACADHO C[NH2+]C[C@](C)(O)CN1CCCC1 652335803 409353138 /nfs/dbraw/zinc/35/31/38/409353138.db2.gz HQUQKYCHEJHYJO-VIFPVBQESA-N 1 3 172.272 0.053 20 0 ACADHO CNC[C@](C)(O)C[NH+]1CCCC1 652335803 409353143 /nfs/dbraw/zinc/35/31/43/409353143.db2.gz HQUQKYCHEJHYJO-VIFPVBQESA-N 1 3 172.272 0.053 20 0 ACADHO CCCN(CC)C[C@](C)(O)C[NH2+]C 652336914 409353228 /nfs/dbraw/zinc/35/32/28/409353228.db2.gz OFZPCYBVCHZTAA-SNVBAGLBSA-N 1 3 188.315 0.689 20 0 ACADHO CCCCN(C)C[C@@](C)(O)C[NH2+]C 652335995 409353419 /nfs/dbraw/zinc/35/34/19/409353419.db2.gz XJCYIVDWGAWQOP-JTQLQIEISA-N 1 3 188.315 0.689 20 0 ACADHO CCCC[N@H+](C)C[C@@](C)(O)CNC 652335995 409353422 /nfs/dbraw/zinc/35/34/22/409353422.db2.gz XJCYIVDWGAWQOP-JTQLQIEISA-N 1 3 188.315 0.689 20 0 ACADHO CCCC[N@@H+](C)C[C@@](C)(O)CNC 652335995 409353427 /nfs/dbraw/zinc/35/34/27/409353427.db2.gz XJCYIVDWGAWQOP-JTQLQIEISA-N 1 3 188.315 0.689 20 0 ACADHO C[NH2+]C[C@](C)(O)CN(C)CC(C)C 652336891 409353562 /nfs/dbraw/zinc/35/35/62/409353562.db2.gz LCHBAXVWTFENPI-JTQLQIEISA-N 1 3 188.315 0.545 20 0 ACADHO CNC[C@@](C)(O)C[N@@H+]1CC[C@@H](C)C1 652337443 409353643 /nfs/dbraw/zinc/35/36/43/409353643.db2.gz MJILGSZZAFPGIW-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@@](C)(O)C[N@H+]1CC[C@@H](C)C1 652337443 409353645 /nfs/dbraw/zinc/35/36/45/409353645.db2.gz MJILGSZZAFPGIW-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO C[NH2+]C[C@@](C)(O)CN1CC[C@@H](C)C1 652337443 409353649 /nfs/dbraw/zinc/35/36/49/409353649.db2.gz MJILGSZZAFPGIW-NXEZZACHSA-N 1 3 186.299 0.299 20 0 ACADHO CNC[C@@](C)(O)C[N@@H+]1CCC[C@@H]1C 652338047 409353667 /nfs/dbraw/zinc/35/36/67/409353667.db2.gz YOQRADYLHVKWPT-VHSXEESVSA-N 1 3 186.299 0.441 20 0 ACADHO C[NH2+]C[C@@](C)(O)CN1CCC[C@@H]1C 652338047 409353674 /nfs/dbraw/zinc/35/36/74/409353674.db2.gz YOQRADYLHVKWPT-VHSXEESVSA-N 1 3 186.299 0.441 20 0 ACADHO CNC[C@](C)(O)C[N@@H+]1CCC[C@H]1C 652338048 409353692 /nfs/dbraw/zinc/35/36/92/409353692.db2.gz YOQRADYLHVKWPT-ZJUUUORDSA-N 1 3 186.299 0.441 20 0 ACADHO CNC[C@](C)(O)C[N@H+]1CCC[C@H]1C 652338048 409353694 /nfs/dbraw/zinc/35/36/94/409353694.db2.gz YOQRADYLHVKWPT-ZJUUUORDSA-N 1 3 186.299 0.441 20 0 ACADHO C[NH2+]C[C@](C)(O)CN1CCC[C@H]1C 652338048 409353698 /nfs/dbraw/zinc/35/36/98/409353698.db2.gz YOQRADYLHVKWPT-ZJUUUORDSA-N 1 3 186.299 0.441 20 0 ACADHO CNC[C@](C)(O)C[N@@H+]1CCC[C@@H]1C 652338046 409353729 /nfs/dbraw/zinc/35/37/29/409353729.db2.gz YOQRADYLHVKWPT-UWVGGRQHSA-N 1 3 186.299 0.441 20 0 ACADHO CNC[C@](C)(O)C[N@H+]1CCC[C@@H]1C 652338046 409353733 /nfs/dbraw/zinc/35/37/33/409353733.db2.gz YOQRADYLHVKWPT-UWVGGRQHSA-N 1 3 186.299 0.441 20 0 ACADHO C[NH2+]C[C@](C)(O)CN1CCC[C@@H]1C 652338046 409353734 /nfs/dbraw/zinc/35/37/34/409353734.db2.gz YOQRADYLHVKWPT-UWVGGRQHSA-N 1 3 186.299 0.441 20 0 ACADHO CCCN(C)C[C@@](C)(O)C[NH2+]C 652336859 409353740 /nfs/dbraw/zinc/35/37/40/409353740.db2.gz IJEBMUCRHTXPJU-VIFPVBQESA-N 1 3 174.288 0.299 20 0 ACADHO CCC[N@H+](C)C[C@@](C)(O)CNC 652336859 409353741 /nfs/dbraw/zinc/35/37/41/409353741.db2.gz IJEBMUCRHTXPJU-VIFPVBQESA-N 1 3 174.288 0.299 20 0 ACADHO CCC[N@@H+](C)C[C@@](C)(O)CNC 652336859 409353743 /nfs/dbraw/zinc/35/37/43/409353743.db2.gz IJEBMUCRHTXPJU-VIFPVBQESA-N 1 3 174.288 0.299 20 0 ACADHO NC[C@H]1CC[N@H+](CC[C@H]2CCCO2)C1 44510358 409356390 /nfs/dbraw/zinc/35/63/90/409356390.db2.gz AMKXIKBQTXLEQO-GHMZBOCLSA-N 1 3 198.310 0.836 20 0 ACADHO NC[C@H]1CC[N@@H+](CC[C@H]2CCCO2)C1 44510358 409356395 /nfs/dbraw/zinc/35/63/95/409356395.db2.gz AMKXIKBQTXLEQO-GHMZBOCLSA-N 1 3 198.310 0.836 20 0 ACADHO NC[C@H]1CC[N@H+](CC[C@@H]2CCCO2)C1 44510359 409356478 /nfs/dbraw/zinc/35/64/78/409356478.db2.gz AMKXIKBQTXLEQO-MNOVXSKESA-N 1 3 198.310 0.836 20 0 ACADHO NC[C@H]1CC[N@@H+](CC[C@@H]2CCCO2)C1 44510359 409356484 /nfs/dbraw/zinc/35/64/84/409356484.db2.gz AMKXIKBQTXLEQO-MNOVXSKESA-N 1 3 198.310 0.836 20 0 ACADHO COCC[C@@H](C)[N@@H+]1CCC[C@H](N)C1 45044544 409362116 /nfs/dbraw/zinc/36/21/16/409362116.db2.gz OTMRTDTXYJVMQW-ZJUUUORDSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[C@@H](C)[N@H+]1CCC[C@H](N)C1 45044544 409362123 /nfs/dbraw/zinc/36/21/23/409362123.db2.gz OTMRTDTXYJVMQW-ZJUUUORDSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[C@H](C)[N@@H+]1CCC[C@H](N)C1 45044542 409362954 /nfs/dbraw/zinc/36/29/54/409362954.db2.gz OTMRTDTXYJVMQW-UWVGGRQHSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[C@H](C)[N@H+]1CCC[C@H](N)C1 45044542 409362957 /nfs/dbraw/zinc/36/29/57/409362957.db2.gz OTMRTDTXYJVMQW-UWVGGRQHSA-N 1 3 186.299 0.835 20 0 ACADHO COCCCN1CC[C@H]([NH3+])[C@H](C)C1 49710435 409371566 /nfs/dbraw/zinc/37/15/66/409371566.db2.gz WVOMXEWCLHOOQY-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO COC[C@H](C)N1CC[C@H]([NH3+])[C@@H](C)C1 49707837 409371263 /nfs/dbraw/zinc/37/12/63/409371263.db2.gz ZAIRBXMMUUVIQS-GUBZILKMSA-N 1 3 186.299 0.690 20 0 ACADHO C[N@H+](CCN)CCCn1ccnc1 49327519 409371927 /nfs/dbraw/zinc/37/19/27/409371927.db2.gz BIIZRWBEWOSTDY-UHFFFAOYSA-N 1 3 182.271 0.164 20 0 ACADHO C[N@@H+](CCN)CCCn1ccnc1 49327519 409371931 /nfs/dbraw/zinc/37/19/31/409371931.db2.gz BIIZRWBEWOSTDY-UHFFFAOYSA-N 1 3 182.271 0.164 20 0 ACADHO C[C@@H](O)CN[C@@H]1CC[N@@H+]2CCCC[C@H]12 49565138 409372605 /nfs/dbraw/zinc/37/26/05/409372605.db2.gz UZDSWLHLNKWPOR-GMTAPVOTSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@@H]1CC[N@H+]2CCCC[C@H]12 49565138 409372610 /nfs/dbraw/zinc/37/26/10/409372610.db2.gz UZDSWLHLNKWPOR-GMTAPVOTSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@H]1CC[N@@H+]2CCCC[C@H]12 49565141 409372772 /nfs/dbraw/zinc/37/27/72/409372772.db2.gz UZDSWLHLNKWPOR-OUAUKWLOSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@@H](O)CN[C@H]1CC[N@H+]2CCCC[C@H]12 49565141 409372774 /nfs/dbraw/zinc/37/27/74/409372774.db2.gz UZDSWLHLNKWPOR-OUAUKWLOSA-N 1 3 198.310 0.584 20 0 ACADHO COC[C@H](C)N1CC[C@H]([NH3+])[C@H](C)C1 49707836 409372791 /nfs/dbraw/zinc/37/27/91/409372791.db2.gz ZAIRBXMMUUVIQS-UTLUCORTSA-N 1 3 186.299 0.690 20 0 ACADHO C[C@H](O)CN[C@H]1CC[N@@H+]2CCCC[C@H]12 49565140 409373096 /nfs/dbraw/zinc/37/30/96/409373096.db2.gz UZDSWLHLNKWPOR-GARJFASQSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@H]1CC[N@H+]2CCCC[C@H]12 49565140 409373100 /nfs/dbraw/zinc/37/31/00/409373100.db2.gz UZDSWLHLNKWPOR-GARJFASQSA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@@H]1CC[N@@H+]2CCCC[C@H]12 49565136 409373312 /nfs/dbraw/zinc/37/33/12/409373312.db2.gz UZDSWLHLNKWPOR-HBNTYKKESA-N 1 3 198.310 0.584 20 0 ACADHO C[C@H](O)CN[C@@H]1CC[N@H+]2CCCC[C@H]12 49565136 409373315 /nfs/dbraw/zinc/37/33/15/409373315.db2.gz UZDSWLHLNKWPOR-HBNTYKKESA-N 1 3 198.310 0.584 20 0 ACADHO CC(C)OCCN1CC[C@H](C[NH3+])C1 50249409 409378745 /nfs/dbraw/zinc/37/87/45/409378745.db2.gz KVODPBCFTAHAET-SNVBAGLBSA-N 1 3 186.299 0.692 20 0 ACADHO CC(C)OCCN1CC[C@@H](C[NH3+])C1 50249410 409379700 /nfs/dbraw/zinc/37/97/00/409379700.db2.gz KVODPBCFTAHAET-JTQLQIEISA-N 1 3 186.299 0.692 20 0 ACADHO COCC[C@@H](C)[N@@H+]1CC[C@H](CN)C1 50245544 409379758 /nfs/dbraw/zinc/37/97/58/409379758.db2.gz IXRQTBHACKNYGF-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO COCC[C@@H](C)[N@H+]1CC[C@H](CN)C1 50245544 409379761 /nfs/dbraw/zinc/37/97/61/409379761.db2.gz IXRQTBHACKNYGF-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO COCC[C@H](C)[N@@H+]1CC[C@H](CN)C1 50245543 409381094 /nfs/dbraw/zinc/38/10/94/409381094.db2.gz IXRQTBHACKNYGF-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO COCC[C@H](C)[N@H+]1CC[C@H](CN)C1 50245543 409381097 /nfs/dbraw/zinc/38/10/97/409381097.db2.gz IXRQTBHACKNYGF-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO C[NH2+]C[C@H]1CCN([C@H](C)COC)C1 53011343 409384401 /nfs/dbraw/zinc/38/44/01/409384401.db2.gz DWWGGUNONGBYNG-NXEZZACHSA-N 1 3 186.299 0.563 20 0 ACADHO C[NH2+]C[C@H]1CCN([C@@H](C)COC)C1 53011341 409384606 /nfs/dbraw/zinc/38/46/06/409384606.db2.gz DWWGGUNONGBYNG-VHSXEESVSA-N 1 3 186.299 0.563 20 0 ACADHO C[N@H+](CCCN)CC1CCOCC1 52171439 409384624 /nfs/dbraw/zinc/38/46/24/409384624.db2.gz MPKQMKZAUKVSBS-UHFFFAOYSA-N 1 3 186.299 0.694 20 0 ACADHO C[N@@H+](CCCN)CC1CCOCC1 52171439 409384630 /nfs/dbraw/zinc/38/46/30/409384630.db2.gz MPKQMKZAUKVSBS-UHFFFAOYSA-N 1 3 186.299 0.694 20 0 ACADHO CN(CCC[NH3+])CC1CCOCC1 52171439 409384634 /nfs/dbraw/zinc/38/46/34/409384634.db2.gz MPKQMKZAUKVSBS-UHFFFAOYSA-N 1 3 186.299 0.694 20 0 ACADHO CC[NH2+]CCN[C@H](C)C1CC1 53387975 409386674 /nfs/dbraw/zinc/38/66/74/409386674.db2.gz YDGWHJFOFFLFPY-MRVPVSSYSA-N 1 3 156.273 0.984 20 0 ACADHO C[NH2+]CCN[C@@H](C)C(C)C 53387824 409387393 /nfs/dbraw/zinc/38/73/93/409387393.db2.gz ZSXBRCZKMIIMFR-QMMMGPOBSA-N 1 3 144.262 0.840 20 0 ACADHO CC[NH2+]CCN[C@@H](C)C1CC1 53387973 409387813 /nfs/dbraw/zinc/38/78/13/409387813.db2.gz YDGWHJFOFFLFPY-QMMMGPOBSA-N 1 3 156.273 0.984 20 0 ACADHO COCCN[C@@](C)(C[NH3+])C1CC1 53255682 409387838 /nfs/dbraw/zinc/38/78/38/409387838.db2.gz FLKWSSACKUSPJW-VIFPVBQESA-N 1 3 172.272 0.350 20 0 ACADHO C[NH2+]CCN[C@H](C)C(C)C 53387822 409388282 /nfs/dbraw/zinc/38/82/82/409388282.db2.gz ZSXBRCZKMIIMFR-MRVPVSSYSA-N 1 3 144.262 0.840 20 0 ACADHO COCCN[C@](C)(C[NH3+])C1CC1 53255681 409388309 /nfs/dbraw/zinc/38/83/09/409388309.db2.gz FLKWSSACKUSPJW-SECBINFHSA-N 1 3 172.272 0.350 20 0 ACADHO COCCN[C@@H](C[NH3+])C(C)(C)C 53255767 409388477 /nfs/dbraw/zinc/38/84/77/409388477.db2.gz OKAMDKDRNOPJHX-QMMMGPOBSA-N 1 3 174.288 0.596 20 0 ACADHO COCCN[C@](C)(C[NH3+])C(C)C 53255769 409388499 /nfs/dbraw/zinc/38/84/99/409388499.db2.gz VUWCBVZQBLTRCV-SECBINFHSA-N 1 3 174.288 0.596 20 0 ACADHO COCCN[C@@](C)(C[NH3+])C(C)C 53255771 409388631 /nfs/dbraw/zinc/38/86/31/409388631.db2.gz VUWCBVZQBLTRCV-VIFPVBQESA-N 1 3 174.288 0.596 20 0 ACADHO COCCN[C@H](C[NH3+])C(C)(C)C 53255765 409388675 /nfs/dbraw/zinc/38/86/75/409388675.db2.gz OKAMDKDRNOPJHX-MRVPVSSYSA-N 1 3 174.288 0.596 20 0 ACADHO CC[C@H](C)[NH2+]C[C@@H](C)CN 54345793 409391640 /nfs/dbraw/zinc/39/16/40/409391640.db2.gz KGPUSLLEIUMPLG-YUMQZZPRSA-N 1 3 144.262 0.969 20 0 ACADHO CC[C@H](C)[NH2+]C[C@H](C)CN 54345798 409392235 /nfs/dbraw/zinc/39/22/35/409392235.db2.gz KGPUSLLEIUMPLG-SFYZADRCSA-N 1 3 144.262 0.969 20 0 ACADHO CC[C@@H](C)[NH2+]C[C@@H](C)CN 54345788 409392463 /nfs/dbraw/zinc/39/24/63/409392463.db2.gz KGPUSLLEIUMPLG-JGVFFNPUSA-N 1 3 144.262 0.969 20 0 ACADHO CC[C@@H](C)[NH2+]C[C@H](C)CN 54345796 409392679 /nfs/dbraw/zinc/39/26/79/409392679.db2.gz KGPUSLLEIUMPLG-HTQZYQBOSA-N 1 3 144.262 0.969 20 0 ACADHO C[C@@H]1C[N@H+](C[C@@H]2CCOC2)CC[C@@H]1N 61146781 409397622 /nfs/dbraw/zinc/39/76/22/409397622.db2.gz YVYOQCFUCDRFIW-VWYCJHECSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1C[N@@H+](C[C@@H]2CCOC2)CC[C@@H]1N 61146781 409397627 /nfs/dbraw/zinc/39/76/27/409397627.db2.gz YVYOQCFUCDRFIW-VWYCJHECSA-N 1 3 198.310 0.692 20 0 ACADHO C[C@@H]1CN(C[C@@H]2CCOC2)CC[C@@H]1[NH3+] 61146781 409397633 /nfs/dbraw/zinc/39/76/33/409397633.db2.gz YVYOQCFUCDRFIW-VWYCJHECSA-N 1 3 198.310 0.692 20 0 ACADHO COCC[N@@H+]1CCCC[C@@H]1[C@@H](C)N 63195905 409405579 /nfs/dbraw/zinc/40/55/79/409405579.db2.gz RWBMYWVKSYBGOW-NXEZZACHSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[N@H+]1CCCC[C@@H]1[C@@H](C)N 63195905 409405582 /nfs/dbraw/zinc/40/55/82/409405582.db2.gz RWBMYWVKSYBGOW-NXEZZACHSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[N@@H+]1CCCC[C@H]1[C@H](C)N 63195902 409406367 /nfs/dbraw/zinc/40/63/67/409406367.db2.gz RWBMYWVKSYBGOW-UWVGGRQHSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[N@H+]1CCCC[C@H]1[C@H](C)N 63195902 409406373 /nfs/dbraw/zinc/40/63/73/409406373.db2.gz RWBMYWVKSYBGOW-UWVGGRQHSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[N@@H+]1CCCC[C@@H]1[C@H](C)N 63195904 409407135 /nfs/dbraw/zinc/40/71/35/409407135.db2.gz RWBMYWVKSYBGOW-VHSXEESVSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[N@H+]1CCCC[C@@H]1[C@H](C)N 63195904 409407138 /nfs/dbraw/zinc/40/71/38/409407138.db2.gz RWBMYWVKSYBGOW-VHSXEESVSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[N@@H+]1CCCC[C@H]1[C@@H](C)N 63195903 409407221 /nfs/dbraw/zinc/40/72/21/409407221.db2.gz RWBMYWVKSYBGOW-ZJUUUORDSA-N 1 3 186.299 0.835 20 0 ACADHO COCC[N@H+]1CCCC[C@H]1[C@@H](C)N 63195903 409407226 /nfs/dbraw/zinc/40/72/26/409407226.db2.gz RWBMYWVKSYBGOW-ZJUUUORDSA-N 1 3 186.299 0.835 20 0 ACADHO CCC(C)(C)N1CCN(CC[NH3+])CC1 655945351 409420069 /nfs/dbraw/zinc/42/00/69/409420069.db2.gz AZCAMFLOFODATI-UHFFFAOYSA-N 1 3 199.342 0.751 20 0 ACADHO C[C@@H](O)CN(C[C@@H]1CC[NH2+]C1)C1CC1 655949161 409420310 /nfs/dbraw/zinc/42/03/10/409420310.db2.gz OBGHHWDDVYNYJP-NXEZZACHSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](O)CN(C[C@H]1CC[NH2+]C1)C1CC1 655949162 409420516 /nfs/dbraw/zinc/42/05/16/409420516.db2.gz OBGHHWDDVYNYJP-UWVGGRQHSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@@H](O)CN(C[C@H]1CC[NH2+]C1)C1CC1 655949164 409420722 /nfs/dbraw/zinc/42/07/22/409420722.db2.gz OBGHHWDDVYNYJP-ZJUUUORDSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](O)CN(C[C@@H]1CC[NH2+]C1)C1CC1 655949163 409420951 /nfs/dbraw/zinc/42/09/51/409420951.db2.gz OBGHHWDDVYNYJP-VHSXEESVSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@@H](Cc1ccccn1)NCCC[NH3+] 656193582 409424277 /nfs/dbraw/zinc/42/42/77/409424277.db2.gz NSBJVXZWRPSWJE-JTQLQIEISA-N 1 3 193.294 0.951 20 0 ACADHO C[C@@H](Cc1ccccn1)[NH2+]CCCN 656193582 409424282 /nfs/dbraw/zinc/42/42/82/409424282.db2.gz NSBJVXZWRPSWJE-JTQLQIEISA-N 1 3 193.294 0.951 20 0 ACADHO C[C@H](O)C[N@H+](CC(C)(C)N)C1CC1 656195017 409424342 /nfs/dbraw/zinc/42/43/42/409424342.db2.gz WRFUUPWFGXOANS-QMMMGPOBSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H](O)C[N@@H+](CC(C)(C)N)C1CC1 656195017 409424345 /nfs/dbraw/zinc/42/43/45/409424345.db2.gz WRFUUPWFGXOANS-QMMMGPOBSA-N 1 3 186.299 0.569 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H](N[C@H]2C[C@@H](O)C2)C1 656200731 409424500 /nfs/dbraw/zinc/42/45/00/409424500.db2.gz UYAQQPOKRUMMPR-KYXWUPHJSA-N 1 3 184.283 0.369 20 0 ACADHO [NH3+][C@H]1CCC[C@H](N[C@H]2C[C@@H](O)C2)C1 656200728 409424525 /nfs/dbraw/zinc/42/45/25/409424525.db2.gz UYAQQPOKRUMMPR-AATLWQCWSA-N 1 3 184.283 0.369 20 0 ACADHO C[C@@H](O)C[N@H+](CC(C)(C)N)C1CC1 656195016 409424605 /nfs/dbraw/zinc/42/46/05/409424605.db2.gz WRFUUPWFGXOANS-MRVPVSSYSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@@H](O)C[N@@H+](CC(C)(C)N)C1CC1 656195016 409424609 /nfs/dbraw/zinc/42/46/09/409424609.db2.gz WRFUUPWFGXOANS-MRVPVSSYSA-N 1 3 186.299 0.569 20 0 ACADHO [NH3+][C@H]1CCC[C@@H](N[C@H]2C[C@@H](O)C2)C1 656200732 409425218 /nfs/dbraw/zinc/42/52/18/409425218.db2.gz UYAQQPOKRUMMPR-QCLAVDOMSA-N 1 3 184.283 0.369 20 0 ACADHO C[C@H](Cc1ccccn1)NCCC[NH3+] 656193583 409425447 /nfs/dbraw/zinc/42/54/47/409425447.db2.gz NSBJVXZWRPSWJE-SNVBAGLBSA-N 1 3 193.294 0.951 20 0 ACADHO C[C@H](Cc1ccccn1)[NH2+]CCCN 656193583 409425451 /nfs/dbraw/zinc/42/54/51/409425451.db2.gz NSBJVXZWRPSWJE-SNVBAGLBSA-N 1 3 193.294 0.951 20 0 ACADHO [NH3+][C@@H]1CCC[C@H](N[C@H]2C[C@@H](O)C2)C1 656200733 409425468 /nfs/dbraw/zinc/42/54/68/409425468.db2.gz UYAQQPOKRUMMPR-RGOKHQFPSA-N 1 3 184.283 0.369 20 0 ACADHO C[C@@H]1[C@H]([NH3+])CCCN1C(=O)C(C)(C)N 656359103 409426351 /nfs/dbraw/zinc/42/63/51/409426351.db2.gz GVOOOQNPBHMKEQ-HTQZYQBOSA-N 1 3 199.298 0.062 20 0 ACADHO COCCCC[N@@H+]1CCC[C@H](N)C1 70585930 409427366 /nfs/dbraw/zinc/42/73/66/409427366.db2.gz OOBWYNFNZJRTCY-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO COCCCC[N@H+]1CCC[C@H](N)C1 70585930 409427372 /nfs/dbraw/zinc/42/73/72/409427372.db2.gz OOBWYNFNZJRTCY-JTQLQIEISA-N 1 3 186.299 0.836 20 0 ACADHO COCCCC[N@@H+]1CCC[C@@H](N)C1 70585931 409428520 /nfs/dbraw/zinc/42/85/20/409428520.db2.gz OOBWYNFNZJRTCY-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO COCCCC[N@H+]1CCC[C@@H](N)C1 70585931 409428523 /nfs/dbraw/zinc/42/85/23/409428523.db2.gz OOBWYNFNZJRTCY-SNVBAGLBSA-N 1 3 186.299 0.836 20 0 ACADHO CC[C@@H]1CCCCN1CCNC(N)=[NH2+] 71507752 409437575 /nfs/dbraw/zinc/43/75/75/409437575.db2.gz IKJMZUPUGGFBSB-SECBINFHSA-N 1 3 198.314 0.734 20 0 ACADHO CC[C@H]1CCCCN1CCNC(N)=[NH2+] 71507753 409437872 /nfs/dbraw/zinc/43/78/72/409437872.db2.gz IKJMZUPUGGFBSB-VIFPVBQESA-N 1 3 198.314 0.734 20 0 ACADHO COCC1([NH2+]CCCN)CCCC1 656787211 409449820 /nfs/dbraw/zinc/44/98/20/409449820.db2.gz HAHYYCPONUWAHE-UHFFFAOYSA-N 1 3 186.299 0.884 20 0 ACADHO COCC1(NCCC[NH3+])CCCC1 656787211 409449824 /nfs/dbraw/zinc/44/98/24/409449824.db2.gz HAHYYCPONUWAHE-UHFFFAOYSA-N 1 3 186.299 0.884 20 0 ACADHO NCCC[NH2+][C@]12CCC[C@H]1C2 656787801 409450113 /nfs/dbraw/zinc/45/01/13/409450113.db2.gz VXWNGEPOVBSLEL-IUCAKERBSA-N 1 3 154.257 0.867 20 0 ACADHO NCCC[NH2+][C@@]12CCC[C@@H]1C2 656787802 409451087 /nfs/dbraw/zinc/45/10/87/409451087.db2.gz VXWNGEPOVBSLEL-RKDXNWHRSA-N 1 3 154.257 0.867 20 0 ACADHO COC1CCC([NH2+][C@H]2CCNC2)CC1 656788238 409452906 /nfs/dbraw/zinc/45/29/06/409452906.db2.gz YZMLIKUYCWSHLL-YVNMAJEFSA-N 1 3 198.310 0.896 20 0 ACADHO CCOCCN1C[C@@H](C[NH3+])C[C@@H]1C 122303620 409466212 /nfs/dbraw/zinc/46/62/12/409466212.db2.gz AJKATGZPMZINCP-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO CCOCCN1C[C@H](C[NH3+])C[C@@H]1C 122303387 409466234 /nfs/dbraw/zinc/46/62/34/409466234.db2.gz AJKATGZPMZINCP-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO COCCC[N@@H+]1C[C@H](CN)C[C@@H]1C 126979337 409477626 /nfs/dbraw/zinc/47/76/26/409477626.db2.gz CQJJZISWFVUFPE-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO COCCC[N@H+]1C[C@H](CN)C[C@@H]1C 126979337 409477635 /nfs/dbraw/zinc/47/76/35/409477635.db2.gz CQJJZISWFVUFPE-UWVGGRQHSA-N 1 3 186.299 0.692 20 0 ACADHO COCCC[N@@H+]1C[C@H](CN)C[C@H]1C 126979130 409478144 /nfs/dbraw/zinc/47/81/44/409478144.db2.gz CQJJZISWFVUFPE-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO COCCC[N@H+]1C[C@H](CN)C[C@H]1C 126979130 409478148 /nfs/dbraw/zinc/47/81/48/409478148.db2.gz CQJJZISWFVUFPE-ZJUUUORDSA-N 1 3 186.299 0.692 20 0 ACADHO COCCC[N@@H+]1C[C@@H](CN)C[C@H]1C 126978647 409478167 /nfs/dbraw/zinc/47/81/67/409478167.db2.gz CQJJZISWFVUFPE-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO COCCC[N@H+]1C[C@@H](CN)C[C@H]1C 126978647 409478171 /nfs/dbraw/zinc/47/81/71/409478171.db2.gz CQJJZISWFVUFPE-NXEZZACHSA-N 1 3 186.299 0.692 20 0 ACADHO COCCN1C[C@H]2[C@@H]([NH3+])CCC[C@H]2C1 127612640 409478656 /nfs/dbraw/zinc/47/86/56/409478656.db2.gz UPLMVZXHZKMGLM-AXFHLTTASA-N 1 3 198.310 0.692 20 0 ACADHO COCCC[N@@H+]1C[C@@H](CN)C[C@@H]1C 126978911 409479007 /nfs/dbraw/zinc/47/90/07/409479007.db2.gz CQJJZISWFVUFPE-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO COCCC[N@H+]1C[C@@H](CN)C[C@@H]1C 126978911 409479010 /nfs/dbraw/zinc/47/90/10/409479010.db2.gz CQJJZISWFVUFPE-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO C[C@@H](CN(C)C)N[C@@H]1CCC[C@H]([NH3+])C1 130334633 409482814 /nfs/dbraw/zinc/48/28/14/409482814.db2.gz QWCFOSQJSLCEEW-GARJFASQSA-N 1 3 199.342 0.796 20 0 ACADHO C[C@@H](CN(C)C)N[C@H]1CCC[C@H]([NH3+])C1 130335138 409483699 /nfs/dbraw/zinc/48/36/99/409483699.db2.gz QWCFOSQJSLCEEW-DCAQKATOSA-N 1 3 199.342 0.796 20 0 ACADHO C[NH2+]CCCN(C)CCCCOC 131068165 409484027 /nfs/dbraw/zinc/48/40/27/409484027.db2.gz NMMIWDWSJXJZPV-UHFFFAOYSA-N 1 3 188.315 0.954 20 0 ACADHO CNCCC[N@H+](C)CCCCOC 131068165 409484033 /nfs/dbraw/zinc/48/40/33/409484033.db2.gz NMMIWDWSJXJZPV-UHFFFAOYSA-N 1 3 188.315 0.954 20 0 ACADHO CNCCC[N@@H+](C)CCCCOC 131068165 409484036 /nfs/dbraw/zinc/48/40/36/409484036.db2.gz NMMIWDWSJXJZPV-UHFFFAOYSA-N 1 3 188.315 0.954 20 0 ACADHO C[NH+]1CCC(NC/C=C\CO)CC1 657594154 409485226 /nfs/dbraw/zinc/48/52/26/409485226.db2.gz ZGWSBGMHYGEHGB-IHWYPQMZSA-N 1 3 184.283 0.219 20 0 ACADHO C[C@H](CCO)[NH2+][C@H]1CCC[C@H](N)C1 132419588 409489127 /nfs/dbraw/zinc/48/91/27/409489127.db2.gz SLXOGKSCUFXXLY-UTLUCORTSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@H](CCO)N[C@H]1CCC[C@H]([NH3+])C1 132419588 409489130 /nfs/dbraw/zinc/48/91/30/409489130.db2.gz SLXOGKSCUFXXLY-UTLUCORTSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@H](CCO)[NH2+][C@@H]1CCC[C@H](N)C1 132419203 409489260 /nfs/dbraw/zinc/48/92/60/409489260.db2.gz SLXOGKSCUFXXLY-KXUCPTDWSA-N 1 3 186.299 0.617 20 0 ACADHO C[C@H](CCO)N[C@@H]1CCC[C@H]([NH3+])C1 132419203 409489265 /nfs/dbraw/zinc/48/92/65/409489265.db2.gz SLXOGKSCUFXXLY-KXUCPTDWSA-N 1 3 186.299 0.617 20 0 ACADHO COCC[C@@H](C)[N@H+](C)CCCN 133210085 409494327 /nfs/dbraw/zinc/49/43/27/409494327.db2.gz UFPKXPAJRVXTTB-SECBINFHSA-N 1 3 174.288 0.692 20 0 ACADHO COCC[C@@H](C)[N@@H+](C)CCCN 133210085 409494330 /nfs/dbraw/zinc/49/43/30/409494330.db2.gz UFPKXPAJRVXTTB-SECBINFHSA-N 1 3 174.288 0.692 20 0 ACADHO COCC[C@@H](C)N(C)CCC[NH3+] 133210085 409494333 /nfs/dbraw/zinc/49/43/33/409494333.db2.gz UFPKXPAJRVXTTB-SECBINFHSA-N 1 3 174.288 0.692 20 0 ACADHO COCC[C@H](C)[N@H+](C)CCCN 133209878 409494615 /nfs/dbraw/zinc/49/46/15/409494615.db2.gz UFPKXPAJRVXTTB-VIFPVBQESA-N 1 3 174.288 0.692 20 0 ACADHO COCC[C@H](C)[N@@H+](C)CCCN 133209878 409494620 /nfs/dbraw/zinc/49/46/20/409494620.db2.gz UFPKXPAJRVXTTB-VIFPVBQESA-N 1 3 174.288 0.692 20 0 ACADHO COCC[C@H](C)N(C)CCC[NH3+] 133209878 409494627 /nfs/dbraw/zinc/49/46/27/409494627.db2.gz UFPKXPAJRVXTTB-VIFPVBQESA-N 1 3 174.288 0.692 20 0 ACADHO [NH3+]C[C@@H]1CCN(C[C@@H]2CCCCO2)C1 218405507 409514907 /nfs/dbraw/zinc/51/49/07/409514907.db2.gz GTNRINPZPQLIAD-QWRGUYRKSA-N 1 3 198.310 0.836 20 0 ACADHO COCCCN1CC[C@@H]([NH3+])[C@@H](C)C1 219796421 409517447 /nfs/dbraw/zinc/51/74/47/409517447.db2.gz WVOMXEWCLHOOQY-VHSXEESVSA-N 1 3 186.299 0.692 20 0 ACADHO NC[C@@H]1CC[N@H+](CC[C@H]2CCOC2)C1 300363716 409531903 /nfs/dbraw/zinc/53/19/03/409531903.db2.gz XLUKKMBTOBMKAR-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@@H]1CC[N@@H+](CC[C@H]2CCOC2)C1 300363716 409531906 /nfs/dbraw/zinc/53/19/06/409531906.db2.gz XLUKKMBTOBMKAR-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CC[N@H+](CC[C@H]2CCOC2)C1 300363717 409533651 /nfs/dbraw/zinc/53/36/51/409533651.db2.gz XLUKKMBTOBMKAR-WDEREUQCSA-N 1 3 198.310 0.694 20 0 ACADHO NC[C@H]1CC[N@@H+](CC[C@H]2CCOC2)C1 300363717 409533658 /nfs/dbraw/zinc/53/36/58/409533658.db2.gz XLUKKMBTOBMKAR-WDEREUQCSA-N 1 3 198.310 0.694 20 0 ACADHO CC(C)[C@H](O)CN1C[C@@H]2C[NH2+]C[C@H]2C1 300922816 409540801 /nfs/dbraw/zinc/54/08/01/409540801.db2.gz UQMAYHNWUFYREF-GARJFASQSA-N 1 3 198.310 0.155 20 0 ACADHO CC(C)[C@@H](O)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 300922813 409540257 /nfs/dbraw/zinc/54/02/57/409540257.db2.gz UQMAYHNWUFYREF-AXFHLTTASA-N 1 3 198.310 0.155 20 0 ACADHO CC(C)[C@H](O)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 300922821 409540375 /nfs/dbraw/zinc/54/03/75/409540375.db2.gz UQMAYHNWUFYREF-OUAUKWLOSA-N 1 3 198.310 0.155 20 0 ACADHO CC(C)[C@H](O)CN1C[C@H]2C[NH2+]C[C@@H]2C1 300922818 409541249 /nfs/dbraw/zinc/54/12/49/409541249.db2.gz UQMAYHNWUFYREF-GMTAPVOTSA-N 1 3 198.310 0.155 20 0 ACADHO C[C@@H](N)C(=O)N1CCCC[C@@H]1[C@@H](C)[NH3+] 306185996 409544632 /nfs/dbraw/zinc/54/46/32/409544632.db2.gz BAZKVTULMMTRGM-IWSPIJDZSA-N 1 3 199.298 0.062 20 0 ACADHO C[C@@H](N)C(=O)N1CCCC[C@H]1[C@@H](C)[NH3+] 306185995 409545933 /nfs/dbraw/zinc/54/59/33/409545933.db2.gz BAZKVTULMMTRGM-HLTSFMKQSA-N 1 3 199.298 0.062 20 0 ACADHO C[C@H]([NH3+])[C@H]1CCCCN1C(=O)[C@@H](C)N 306185994 409546246 /nfs/dbraw/zinc/54/62/46/409546246.db2.gz BAZKVTULMMTRGM-DJLDLDEBSA-N 1 3 199.298 0.062 20 0 ACADHO C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)[C@@H](C)N 306185997 409546269 /nfs/dbraw/zinc/54/62/69/409546269.db2.gz BAZKVTULMMTRGM-YIZRAAEISA-N 1 3 199.298 0.062 20 0 ACADHO C[C@@]1(CN2CC[C@@H](CO)C2)CC[NH2+]C1 306510393 409573815 /nfs/dbraw/zinc/57/38/15/409573815.db2.gz KYVAIGYUUUYQKE-GHMZBOCLSA-N 1 3 198.310 0.300 20 0 ACADHO COC[C@@H](C)N1CCC(C)([NH3+])CC1 307281065 409632123 /nfs/dbraw/zinc/63/21/23/409632123.db2.gz GTQWBLCGXBAERG-SECBINFHSA-N 1 3 186.299 0.835 20 0 ACADHO COC[C@H](C)N1CCC(C)([NH3+])CC1 307281070 409632258 /nfs/dbraw/zinc/63/22/58/409632258.db2.gz GTQWBLCGXBAERG-VIFPVBQESA-N 1 3 186.299 0.835 20 0 ACADHO CC[C@H](N)C(=O)N1CC[C@@H]([NH3+])C[C@H]1C 307459569 409647534 /nfs/dbraw/zinc/64/75/34/409647534.db2.gz AMYPYUKCOGBJIC-HLTSFMKQSA-N 1 3 199.298 0.062 20 0 ACADHO CC[C@H](N)C(=O)N1CC[C@H]([NH3+])C[C@@H]1C 307459566 409648077 /nfs/dbraw/zinc/64/80/77/409648077.db2.gz AMYPYUKCOGBJIC-CIUDSAMLSA-N 1 3 199.298 0.062 20 0 ACADHO CC[C@H](N)C(=O)N1CC[C@@H]([NH3+])C[C@@H]1C 307459575 409648194 /nfs/dbraw/zinc/64/81/94/409648194.db2.gz AMYPYUKCOGBJIC-YIZRAAEISA-N 1 3 199.298 0.062 20 0 ACADHO CC[C@H](N)C(=O)N1CC[C@H]([NH3+])C[C@H]1C 307459572 409648920 /nfs/dbraw/zinc/64/89/20/409648920.db2.gz AMYPYUKCOGBJIC-VGMNWLOBSA-N 1 3 199.298 0.062 20 0 ACADHO C[C@@H]1CC[C@H](NC[C@H]2C[NH2+]C[C@H]2O)C1 307624849 409662876 /nfs/dbraw/zinc/66/28/76/409662876.db2.gz IYAJSNHDJOBYPT-CHWFTXMASA-N 1 3 198.310 0.345 20 0 ACADHO C[C@@H]1CC[C@H]([NH2+]C[C@H]2CNC[C@H]2O)C1 307624849 409662883 /nfs/dbraw/zinc/66/28/83/409662883.db2.gz IYAJSNHDJOBYPT-CHWFTXMASA-N 1 3 198.310 0.345 20 0 ACADHO [NH3+]C1(CNCCCF)CCC1 307879945 409672734 /nfs/dbraw/zinc/67/27/34/409672734.db2.gz QONRFRLVWJZCFZ-UHFFFAOYSA-N 1 3 160.236 0.817 20 0 ACADHO C[C@@H](CN)C[NH2+][C@H](C)C1CC1 307855825 409672784 /nfs/dbraw/zinc/67/27/84/409672784.db2.gz CJEQXFTUQOGGOF-JGVFFNPUSA-N 1 3 156.273 0.969 20 0 ACADHO C[C@@H](CN)C[NH2+][C@@H](C)C1CC1 307855828 409673730 /nfs/dbraw/zinc/67/37/30/409673730.db2.gz CJEQXFTUQOGGOF-YUMQZZPRSA-N 1 3 156.273 0.969 20 0 ACADHO C[C@H]([NH2+]C[C@H](C)CN)C1CC1 307855827 409674195 /nfs/dbraw/zinc/67/41/95/409674195.db2.gz CJEQXFTUQOGGOF-SFYZADRCSA-N 1 3 156.273 0.969 20 0 ACADHO C[C@H](CN)C[NH2+][C@H](C)C1CC1 307855824 409674347 /nfs/dbraw/zinc/67/43/47/409674347.db2.gz CJEQXFTUQOGGOF-HTQZYQBOSA-N 1 3 156.273 0.969 20 0 ACADHO CC[N@H+](CCCO)C[C@H](C)N 308139024 409688658 /nfs/dbraw/zinc/68/86/58/409688658.db2.gz FZVQKSJNWWOATG-QMMMGPOBSA-N 1 3 160.261 0.038 20 0 ACADHO CC[N@@H+](CCCO)C[C@H](C)N 308139024 409688664 /nfs/dbraw/zinc/68/86/64/409688664.db2.gz FZVQKSJNWWOATG-QMMMGPOBSA-N 1 3 160.261 0.038 20 0 ACADHO CC[N@H+](CCCO)C[C@@H](C)N 308139023 409689384 /nfs/dbraw/zinc/68/93/84/409689384.db2.gz FZVQKSJNWWOATG-MRVPVSSYSA-N 1 3 160.261 0.038 20 0 ACADHO CC[N@@H+](CCCO)C[C@@H](C)N 308139023 409689390 /nfs/dbraw/zinc/68/93/90/409689390.db2.gz FZVQKSJNWWOATG-MRVPVSSYSA-N 1 3 160.261 0.038 20 0 ACADHO C[N@H+](CC(C)(C)N)CC(C)(C)O 662292820 409710820 /nfs/dbraw/zinc/71/08/20/409710820.db2.gz ABLWBIVUKMWNOE-UHFFFAOYSA-N 1 3 174.288 0.426 20 0 ACADHO C[N@@H+](CC(C)(C)N)CC(C)(C)O 662292820 409710822 /nfs/dbraw/zinc/71/08/22/409710822.db2.gz ABLWBIVUKMWNOE-UHFFFAOYSA-N 1 3 174.288 0.426 20 0 ACADHO OCC1(NCCCF)CC[NH2+]CC1 662286988 409711451 /nfs/dbraw/zinc/71/14/51/409711451.db2.gz ORGATECSQWXVIK-UHFFFAOYSA-N 1 3 190.262 0.050 20 0 ACADHO CC(C)=CCC[N@@H+](C)C[C@@H](O)CN 662275969 409712084 /nfs/dbraw/zinc/71/20/84/409712084.db2.gz GGFNHUINGNFPMP-JTQLQIEISA-N 1 3 186.299 0.594 20 0 ACADHO CC(C)=CCC[N@H+](C)C[C@@H](O)CN 662275969 409712090 /nfs/dbraw/zinc/71/20/90/409712090.db2.gz GGFNHUINGNFPMP-JTQLQIEISA-N 1 3 186.299 0.594 20 0 ACADHO CC(C)=CCCN(C)C[C@@H](O)C[NH3+] 662275969 409712094 /nfs/dbraw/zinc/71/20/94/409712094.db2.gz GGFNHUINGNFPMP-JTQLQIEISA-N 1 3 186.299 0.594 20 0 ACADHO CC(C)=CCC[N@@H+](C)C[C@H](O)CN 662275970 409712325 /nfs/dbraw/zinc/71/23/25/409712325.db2.gz GGFNHUINGNFPMP-SNVBAGLBSA-N 1 3 186.299 0.594 20 0 ACADHO CC(C)=CCC[N@H+](C)C[C@H](O)CN 662275970 409712328 /nfs/dbraw/zinc/71/23/28/409712328.db2.gz GGFNHUINGNFPMP-SNVBAGLBSA-N 1 3 186.299 0.594 20 0 ACADHO CC(C)=CCCN(C)C[C@H](O)C[NH3+] 662275970 409712331 /nfs/dbraw/zinc/71/23/31/409712331.db2.gz GGFNHUINGNFPMP-SNVBAGLBSA-N 1 3 186.299 0.594 20 0 ACADHO CCCCNC1(CO)CC[NH2+]CC1 662286695 409712569 /nfs/dbraw/zinc/71/25/69/409712569.db2.gz XPUHAPCPTULHQD-UHFFFAOYSA-N 1 3 186.299 0.491 20 0 ACADHO CNC[C@](C)(O)C[N@H+]1CC[C@@H]2C[C@@H]2C1 662315355 409714431 /nfs/dbraw/zinc/71/44/31/409714431.db2.gz MMXDONWKIRROIW-MXWKQRLJSA-N 1 3 198.310 0.299 20 0 ACADHO C[NH2+]C[C@](C)(O)CN1CC[C@@H]2C[C@@H]2C1 662315355 409714413 /nfs/dbraw/zinc/71/44/13/409714413.db2.gz MMXDONWKIRROIW-MXWKQRLJSA-N 1 3 198.310 0.299 20 0 ACADHO CNC[C@](C)(O)C[N@@H+]1CC[C@@H]2C[C@@H]2C1 662315355 409714423 /nfs/dbraw/zinc/71/44/23/409714423.db2.gz MMXDONWKIRROIW-MXWKQRLJSA-N 1 3 198.310 0.299 20 0 ACADHO CC(C)(O)CNCC1([NH3+])CCC1 308387960 409714678 /nfs/dbraw/zinc/71/46/78/409714678.db2.gz WBZCYJPSZACXBI-UHFFFAOYSA-N 1 3 172.272 0.228 20 0 ACADHO C[NH2+]CCCN1CC[C@@H]2C[C@@H]2C1 662315343 409715256 /nfs/dbraw/zinc/71/52/56/409715256.db2.gz LZCKUOFPFBLLDZ-NXEZZACHSA-N 1 3 168.284 0.938 20 0 ACADHO C[NH2+]C[C@](C)(O)CN1CC[C@H]2C[C@H]2C1 662315354 409716578 /nfs/dbraw/zinc/71/65/78/409716578.db2.gz MMXDONWKIRROIW-DCAQKATOSA-N 1 3 198.310 0.299 20 0 ACADHO CNC[C@](C)(O)C[N@@H+]1CC[C@H]2C[C@H]2C1 662315354 409716583 /nfs/dbraw/zinc/71/65/83/409716583.db2.gz MMXDONWKIRROIW-DCAQKATOSA-N 1 3 198.310 0.299 20 0 ACADHO CNC[C@](C)(O)C[N@H+]1CC[C@H]2C[C@H]2C1 662315354 409716586 /nfs/dbraw/zinc/71/65/86/409716586.db2.gz MMXDONWKIRROIW-DCAQKATOSA-N 1 3 198.310 0.299 20 0 ACADHO C[NH2+]CCCN1CC[C@H]2C[C@H]2C1 662315344 409717956 /nfs/dbraw/zinc/71/79/56/409717956.db2.gz LZCKUOFPFBLLDZ-UWVGGRQHSA-N 1 3 168.284 0.938 20 0 ACADHO C[C@@H]([NH3+])CN(C)CCN1CCCCC1 308456992 409722216 /nfs/dbraw/zinc/72/22/16/409722216.db2.gz DJMFDVASMDTURN-LLVKDONJSA-N 1 3 199.342 0.751 20 0 ACADHO C[C@H]([NH3+])CN(C)CCN1CCCCC1 308456994 409722446 /nfs/dbraw/zinc/72/24/46/409722446.db2.gz DJMFDVASMDTURN-NSHDSACASA-N 1 3 199.342 0.751 20 0 ACADHO CC(C)(C)CNC[C@H]1C[NH2+]C[C@H]1O 308503205 409725995 /nfs/dbraw/zinc/72/59/95/409725995.db2.gz BLFNOYYNNQIPEB-RKDXNWHRSA-N 1 3 186.299 0.202 20 0 ACADHO COCC[N@@H+]1C[C@@H]2CCC[C@]2(CN)C1 308495318 409727363 /nfs/dbraw/zinc/72/73/63/409727363.db2.gz BTXKOIJGMIPUIE-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO COCC[N@H+]1C[C@@H]2CCC[C@]2(CN)C1 308495318 409727371 /nfs/dbraw/zinc/72/73/71/409727371.db2.gz BTXKOIJGMIPUIE-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO COCCN1C[C@@H]2CCC[C@]2(C[NH3+])C1 308495318 409727377 /nfs/dbraw/zinc/72/73/77/409727377.db2.gz BTXKOIJGMIPUIE-QWRGUYRKSA-N 1 3 198.310 0.694 20 0 ACADHO CC[C@H](C)CNC[C@H]1C[NH2+]C[C@H]1O 308518719 409729923 /nfs/dbraw/zinc/72/99/23/409729923.db2.gz PTHZLLSYTFTQJO-LPEHRKFASA-N 1 3 186.299 0.202 20 0 ACADHO CC[C@H](C)C[NH2+]C[C@H]1CNC[C@H]1O 308518719 409729926 /nfs/dbraw/zinc/72/99/26/409729926.db2.gz PTHZLLSYTFTQJO-LPEHRKFASA-N 1 3 186.299 0.202 20 0 ACADHO COCC(C)(C)CN(C)CCC[NH3+] 308655924 409747260 /nfs/dbraw/zinc/74/72/60/409747260.db2.gz ODEIOVDCDLXHSC-UHFFFAOYSA-N 1 3 188.315 0.940 20 0 ACADHO COCC(C)(C)C[N@H+](C)CCCN 308655924 409747271 /nfs/dbraw/zinc/74/72/71/409747271.db2.gz ODEIOVDCDLXHSC-UHFFFAOYSA-N 1 3 188.315 0.940 20 0 ACADHO COCC(C)(C)C[N@@H+](C)CCCN 308655924 409747281 /nfs/dbraw/zinc/74/72/81/409747281.db2.gz ODEIOVDCDLXHSC-UHFFFAOYSA-N 1 3 188.315 0.940 20 0 ACADHO CN(CC(C)(C)[NH3+])C(=O)C1(N)CCC1 662605380 409747415 /nfs/dbraw/zinc/74/74/15/409747415.db2.gz NLJUDXZAVGEFGL-UHFFFAOYSA-N 1 3 199.298 0.064 20 0 ACADHO CC(C)(N)C(=O)NCC1([NH3+])CCCC1 662649390 409749204 /nfs/dbraw/zinc/74/92/04/409749204.db2.gz NZWGVPFETRWRFN-UHFFFAOYSA-N 1 3 199.298 0.111 20 0 ACADHO CC[C@@H](N)C(=O)NCC1([NH3+])CCCC1 662649717 409749283 /nfs/dbraw/zinc/74/92/83/409749283.db2.gz RCVLIJPXQTUURG-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO CC[C@H](N)C(=O)NCC1([NH3+])CCCC1 662649718 409749938 /nfs/dbraw/zinc/74/99/38/409749938.db2.gz RCVLIJPXQTUURG-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO C[NH2+]CCCN1CCC[C@H]1COC 308722673 409750789 /nfs/dbraw/zinc/75/07/89/409750789.db2.gz DZORKOMUGQEJIU-JTQLQIEISA-N 1 3 186.299 0.707 20 0 ACADHO C[NH2+]CCCN1CCC[C@@H]1COC 308722674 409751749 /nfs/dbraw/zinc/75/17/49/409751749.db2.gz DZORKOMUGQEJIU-SNVBAGLBSA-N 1 3 186.299 0.707 20 0 ACADHO CCN(CCCO)C[C@H]1CC[NH2+]C1 308735405 409754371 /nfs/dbraw/zinc/75/43/71/409754371.db2.gz LGKICBDHKMJVOQ-JTQLQIEISA-N 1 3 186.299 0.300 20 0 ACADHO CCN(CCCO)C[C@@H]1CC[NH2+]C1 308735408 409754710 /nfs/dbraw/zinc/75/47/10/409754710.db2.gz LGKICBDHKMJVOQ-SNVBAGLBSA-N 1 3 186.299 0.300 20 0 ACADHO COC[C@H]1CCCN1C[C@H]1CC[NH2+]C1 308870011 409756565 /nfs/dbraw/zinc/75/65/65/409756565.db2.gz ITZCZPICCKWISU-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO COC[C@@H]1CCCN1C[C@H]1CC[NH2+]C1 308870010 409757434 /nfs/dbraw/zinc/75/74/34/409757434.db2.gz ITZCZPICCKWISU-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO CC[C@H](N)C(=O)NC1(C[NH3+])CCCC1 308990133 409762613 /nfs/dbraw/zinc/76/26/13/409762613.db2.gz KXLRYCGAINIROZ-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO CC[C@@H](N)C(=O)NC1(C[NH3+])CCCC1 308990131 409762751 /nfs/dbraw/zinc/76/27/51/409762751.db2.gz KXLRYCGAINIROZ-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO CC[C@@H](N)C(=O)N1CCCC[C@H]1C[NH3+] 309093785 409766826 /nfs/dbraw/zinc/76/68/26/409766826.db2.gz BZAWPOAHXPRKBR-DTWKUNHWSA-N 1 3 199.298 0.064 20 0 ACADHO CC[C@@H](N)C(=O)N1CCCC[C@@H]1C[NH3+] 309093787 409767056 /nfs/dbraw/zinc/76/70/56/409767056.db2.gz BZAWPOAHXPRKBR-RKDXNWHRSA-N 1 3 199.298 0.064 20 0 ACADHO CN(CCC[NH3+])C(=O)C1(N)CCCC1 309127122 409770972 /nfs/dbraw/zinc/77/09/72/409770972.db2.gz QEFDPCLQKOGKBK-UHFFFAOYSA-N 1 3 199.298 0.065 20 0 ACADHO C[NH2+]C[C@@H](C)NC1CCN(C)CC1 663510724 409790684 /nfs/dbraw/zinc/79/06/84/409790684.db2.gz RGQCOQCAJUUCLG-SECBINFHSA-N 1 3 185.315 0.278 20 0 ACADHO C[NH2+]C[C@H](C)NC1CCN(C)CC1 663510725 409790784 /nfs/dbraw/zinc/79/07/84/409790784.db2.gz RGQCOQCAJUUCLG-VIFPVBQESA-N 1 3 185.315 0.278 20 0 ACADHO C[NH2+]C[C@H](C)N[C@H]1CCCOCC1 663514995 409791754 /nfs/dbraw/zinc/79/17/54/409791754.db2.gz XQWLVHBLVIBTIP-UWVGGRQHSA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@H]1CCCOCC1 663514997 409792647 /nfs/dbraw/zinc/79/26/47/409792647.db2.gz XQWLVHBLVIBTIP-ZJUUUORDSA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]C[C@H](C)N[C@@H]1CCCOCC1 663514996 409793627 /nfs/dbraw/zinc/79/36/27/409793627.db2.gz XQWLVHBLVIBTIP-VHSXEESVSA-N 1 3 186.299 0.753 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@@H]1CCCOCC1 663514994 409794011 /nfs/dbraw/zinc/79/40/11/409794011.db2.gz XQWLVHBLVIBTIP-NXEZZACHSA-N 1 3 186.299 0.753 20 0 ACADHO CC(C)(N)C[NH2+]CCn1ccnc1 379342302 409830206 /nfs/dbraw/zinc/83/02/06/409830206.db2.gz DCEBMNCZUMJDSY-UHFFFAOYSA-N 1 3 182.271 0.210 20 0 ACADHO CC(C)([NH3+])CNCCn1ccnc1 379342302 409830209 /nfs/dbraw/zinc/83/02/09/409830209.db2.gz DCEBMNCZUMJDSY-UHFFFAOYSA-N 1 3 182.271 0.210 20 0 ACADHO COC[C@H]([NH2+]C[C@@H](C)CN)C(C)C 379418937 409845932 /nfs/dbraw/zinc/84/59/32/409845932.db2.gz XCBUJYLEKVXFQS-UWVGGRQHSA-N 1 3 188.315 0.842 20 0 ACADHO COC[C@@H]([NH2+]C[C@@H](C)CN)C(C)C 379418938 409846387 /nfs/dbraw/zinc/84/63/87/409846387.db2.gz XCBUJYLEKVXFQS-VHSXEESVSA-N 1 3 188.315 0.842 20 0 ACADHO COC[C@@H]([NH2+]C[C@H](C)CN)C(C)C 379418936 409847188 /nfs/dbraw/zinc/84/71/88/409847188.db2.gz XCBUJYLEKVXFQS-NXEZZACHSA-N 1 3 188.315 0.842 20 0 ACADHO COC[C@H]([NH2+]C[C@H](C)CN)C(C)C 379418982 409847525 /nfs/dbraw/zinc/84/75/25/409847525.db2.gz XCBUJYLEKVXFQS-ZJUUUORDSA-N 1 3 188.315 0.842 20 0 ACADHO NC[C@H]1CCC[N@@H+]1CCc1cn[nH]c1 379543082 409849182 /nfs/dbraw/zinc/84/91/82/409849182.db2.gz RZHZEWZGDOGCGV-SNVBAGLBSA-N 1 3 194.282 0.375 20 0 ACADHO NC[C@H]1CCC[N@H+]1CCc1cn[nH]c1 379543082 409849188 /nfs/dbraw/zinc/84/91/88/409849188.db2.gz RZHZEWZGDOGCGV-SNVBAGLBSA-N 1 3 194.282 0.375 20 0 ACADHO C[C@@H](N[C@@H]1CCCC[C@H]1O)C1C[NH2+]C1 665235092 409851729 /nfs/dbraw/zinc/85/17/29/409851729.db2.gz PJVWWYBICMYNIO-FBIMIBRVSA-N 1 3 198.310 0.487 20 0 ACADHO C[C@@H]([NH2+][C@@H]1CCCC[C@H]1O)C1CNC1 665235092 409851732 /nfs/dbraw/zinc/85/17/32/409851732.db2.gz PJVWWYBICMYNIO-FBIMIBRVSA-N 1 3 198.310 0.487 20 0 ACADHO [NH3+]C[C@@H]1CCCC[C@H]1NC/C=C\CO 665239162 409857497 /nfs/dbraw/zinc/85/74/97/409857497.db2.gz NFPGTCOPLLFOCB-CBZSPVTBSA-N 1 3 198.310 0.642 20 0 ACADHO C[C@H](N[C@@H]1CCCC[C@H]1O)C1C[NH2+]C1 665235093 409854092 /nfs/dbraw/zinc/85/40/92/409854092.db2.gz PJVWWYBICMYNIO-JMJZKYOTSA-N 1 3 198.310 0.487 20 0 ACADHO C[C@H]([NH2+][C@@H]1CCCC[C@H]1O)C1CNC1 665235093 409854099 /nfs/dbraw/zinc/85/40/99/409854099.db2.gz PJVWWYBICMYNIO-JMJZKYOTSA-N 1 3 198.310 0.487 20 0 ACADHO [NH3+]C[C@@H]1CCC[C@H]1NC/C=C\CO 665239321 409855946 /nfs/dbraw/zinc/85/59/46/409855946.db2.gz QYDFSNPQWMPMMM-MTVLHHSESA-N 1 3 184.283 0.252 20 0 ACADHO CCOCCCNCC1([NH3+])CCC1 379595488 409855203 /nfs/dbraw/zinc/85/52/03/409855203.db2.gz DOMDMAGFQSHFGE-UHFFFAOYSA-N 1 3 186.299 0.884 20 0 ACADHO C[C@H]1COCC[C@H]1[NH2+][C@H]1CCNC1 665242345 409855425 /nfs/dbraw/zinc/85/54/25/409855425.db2.gz SVSFCCCVJXATPE-LPEHRKFASA-N 1 3 184.283 0.363 20 0 ACADHO COCCC[C@@H](C)[NH2+][C@H]1CCNC1 665243407 409855512 /nfs/dbraw/zinc/85/55/12/409855512.db2.gz CZYHTKKWHOZACO-ZJUUUORDSA-N 1 3 186.299 0.753 20 0 ACADHO N[C@@H]1CCCCC[C@@H]1[NH2+]C/C=C/CO 665239265 409856084 /nfs/dbraw/zinc/85/60/84/409856084.db2.gz PKMRARQLFOWNFV-ZJRFNNFUSA-N 1 3 198.310 0.785 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)NC/C=C\CO 665239289 409856098 /nfs/dbraw/zinc/85/60/98/409856098.db2.gz QFSZLCQQMPXBPC-HIYAPSCVSA-N 1 3 172.272 0.250 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H](NC/C=C/CO)C1 665239183 409856219 /nfs/dbraw/zinc/85/62/19/409856219.db2.gz NIOXXNSXAAFMLN-UFLMBTITSA-N 1 3 184.283 0.394 20 0 ACADHO N[C@@H]1CCCCC[C@H]1[NH2+]C/C=C\CO 665239263 409856269 /nfs/dbraw/zinc/85/62/69/409856269.db2.gz PKMRARQLFOWNFV-WQMVXFAESA-N 1 3 198.310 0.785 20 0 ACADHO [NH3+][C@@H]1CCC[C@@H](NC/C=C\CO)C1 665239180 409856963 /nfs/dbraw/zinc/85/69/63/409856963.db2.gz NIOXXNSXAAFMLN-BSANDHCLSA-N 1 3 184.283 0.394 20 0 ACADHO COCCC[C@H](C)[NH2+][C@H]1CCNC1 665243406 409856411 /nfs/dbraw/zinc/85/64/11/409856411.db2.gz CZYHTKKWHOZACO-UWVGGRQHSA-N 1 3 186.299 0.753 20 0 ACADHO C[C@H]([NH3+])C[C@@H](C)NC/C=C/CO 665239287 409856457 /nfs/dbraw/zinc/85/64/57/409856457.db2.gz QFSZLCQQMPXBPC-DXMIZCBPSA-N 1 3 172.272 0.250 20 0 ACADHO [NH3+]C[C@@H]1CCC[C@@H]1NC/C=C/CO 665239323 409856550 /nfs/dbraw/zinc/85/65/50/409856550.db2.gz QYDFSNPQWMPMMM-SPMHKISASA-N 1 3 184.283 0.252 20 0 ACADHO [NH3+]C[C@@H]1CCCC[C@@H]1NC/C=C\CO 665239165 409856694 /nfs/dbraw/zinc/85/66/94/409856694.db2.gz NFPGTCOPLLFOCB-WZQADMAKSA-N 1 3 198.310 0.642 20 0 ACADHO NC[C@@H]1CCCC[C@@H]1[NH2+]C/C=C\CO 665239165 409856701 /nfs/dbraw/zinc/85/67/01/409856701.db2.gz NFPGTCOPLLFOCB-WZQADMAKSA-N 1 3 198.310 0.642 20 0 ACADHO CC[C@H]([NH2+][C@H]1CCNC1)[C@@H]1CCOC1 665243439 409856854 /nfs/dbraw/zinc/85/68/54/409856854.db2.gz FQDAWUSJZKTUAI-VWYCJHECSA-N 1 3 198.310 0.753 20 0 ACADHO [NH3+]C[C@@H]1CCCC[C@H]1NC/C=C/CO 665239163 409857011 /nfs/dbraw/zinc/85/70/11/409857011.db2.gz NFPGTCOPLLFOCB-MJKAUQOVSA-N 1 3 198.310 0.642 20 0 ACADHO NC[C@@H]1CCCC[C@H]1[NH2+]C/C=C/CO 665239163 409857017 /nfs/dbraw/zinc/85/70/17/409857017.db2.gz NFPGTCOPLLFOCB-MJKAUQOVSA-N 1 3 198.310 0.642 20 0 ACADHO N[C@@H]1CCCCC[C@H]1[NH2+]C/C=C/CO 665239264 409857038 /nfs/dbraw/zinc/85/70/38/409857038.db2.gz PKMRARQLFOWNFV-XKFHPXPTSA-N 1 3 198.310 0.785 20 0 ACADHO CC[C@@H]([NH2+][C@H]1CCNC1)[C@H]1CCOC1 665243437 409857089 /nfs/dbraw/zinc/85/70/89/409857089.db2.gz FQDAWUSJZKTUAI-GARJFASQSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@H]([NH3+])C[C@@H](C)NC/C=C\CO 665239290 409857356 /nfs/dbraw/zinc/85/73/56/409857356.db2.gz QFSZLCQQMPXBPC-HNRDENNGSA-N 1 3 172.272 0.250 20 0 ACADHO C[C@@H]([NH2+][C@H]1CCNC1)[C@H]1CCCOC1 665242485 409857396 /nfs/dbraw/zinc/85/73/96/409857396.db2.gz ZLNXVKSFVRDUMX-VWYCJHECSA-N 1 3 198.310 0.753 20 0 ACADHO [NH3+]C[C@@H]1CCC[C@H]1NC/C=C/CO 665239324 409857410 /nfs/dbraw/zinc/85/74/10/409857410.db2.gz QYDFSNPQWMPMMM-YBNRLKPGSA-N 1 3 184.283 0.252 20 0 ACADHO NC[C@@H]1CCCC[C@H]1[NH2+]C/C=C\CO 665239162 409857504 /nfs/dbraw/zinc/85/75/04/409857504.db2.gz NFPGTCOPLLFOCB-CBZSPVTBSA-N 1 3 198.310 0.642 20 0 ACADHO C[C@@H]1CC[NH2+]CC[C@H]1NC/C=C\CO 665238667 409857520 /nfs/dbraw/zinc/85/75/20/409857520.db2.gz ACNMJPYSDJZJRP-LVUHIJSRSA-N 1 3 198.310 0.513 20 0 ACADHO C[C@@H]1CC[NH2+]CC[C@@H]1NC/C=C\CO 665238669 409857535 /nfs/dbraw/zinc/85/75/35/409857535.db2.gz ACNMJPYSDJZJRP-UZAOFVRNSA-N 1 3 198.310 0.513 20 0 ACADHO C[C@@H]([NH2+][C@H]1CCNC1)[C@@H]1CCCOC1 665242484 409857582 /nfs/dbraw/zinc/85/75/82/409857582.db2.gz ZLNXVKSFVRDUMX-MXWKQRLJSA-N 1 3 198.310 0.753 20 0 ACADHO [NH3+]C[C@@H]1CCC[C@@H]1NC/C=C\CO 665239322 409857598 /nfs/dbraw/zinc/85/75/98/409857598.db2.gz QYDFSNPQWMPMMM-SLHCBHIOSA-N 1 3 184.283 0.252 20 0 ACADHO C[C@H]1COCC[C@@H]1[NH2+][C@H]1CCNC1 665242344 409857754 /nfs/dbraw/zinc/85/77/54/409857754.db2.gz SVSFCCCVJXATPE-GUBZILKMSA-N 1 3 184.283 0.363 20 0 ACADHO [NH3+]C[C@@H]1CCCC[C@@H]1NC/C=C/CO 665239164 409857885 /nfs/dbraw/zinc/85/78/85/409857885.db2.gz NFPGTCOPLLFOCB-SEUFLZDSSA-N 1 3 198.310 0.642 20 0 ACADHO NC[C@@H]1CCCC[C@@H]1[NH2+]C/C=C/CO 665239164 409857892 /nfs/dbraw/zinc/85/78/92/409857892.db2.gz NFPGTCOPLLFOCB-SEUFLZDSSA-N 1 3 198.310 0.642 20 0 ACADHO CC[C@H]([NH2+][C@H]1CCNC1)[C@H]1CCOC1 665243436 409857946 /nfs/dbraw/zinc/85/79/46/409857946.db2.gz FQDAWUSJZKTUAI-DCAQKATOSA-N 1 3 198.310 0.753 20 0 ACADHO C[C@@H]1CC[NH2+]CC[C@H]1NC/C=C/CO 665238670 409858191 /nfs/dbraw/zinc/85/81/91/409858191.db2.gz ACNMJPYSDJZJRP-WUNPDAOYSA-N 1 3 198.310 0.513 20 0 ACADHO [NH3+][C@@H]1CCC[C@H](NC/C=C/CO)C1 665239181 409858345 /nfs/dbraw/zinc/85/83/45/409858345.db2.gz NIOXXNSXAAFMLN-HXNLBGINSA-N 1 3 184.283 0.394 20 0 ACADHO [NH3+][C@@H]1CCC[C@H](NC/C=C\CO)C1 665239182 409858420 /nfs/dbraw/zinc/85/84/20/409858420.db2.gz NIOXXNSXAAFMLN-SZXTZRQCSA-N 1 3 184.283 0.394 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)NC/C=C/CO 665239288 409858439 /nfs/dbraw/zinc/85/84/39/409858439.db2.gz QFSZLCQQMPXBPC-FBFNWGNUSA-N 1 3 172.272 0.250 20 0 ACADHO CC[C@@H](O)C[NH2+][C@H]1CCC[C@H]1CN 665261505 409860146 /nfs/dbraw/zinc/86/01/46/409860146.db2.gz DUNFTZPECCJVMO-AEJSXWLSSA-N 1 3 186.299 0.474 20 0 ACADHO CC[C@@H]([NH2+][C@H]1CCNC1)[C@@H]1CCOC1 665243438 409858686 /nfs/dbraw/zinc/85/86/86/409858686.db2.gz FQDAWUSJZKTUAI-OUAUKWLOSA-N 1 3 198.310 0.753 20 0 ACADHO N[C@@H]1CCCCC[C@@H]1[NH2+]C/C=C\CO 665239262 409858725 /nfs/dbraw/zinc/85/87/25/409858725.db2.gz PKMRARQLFOWNFV-KWKBKKAHSA-N 1 3 198.310 0.785 20 0 ACADHO C[C@@H]1CC[NH2+]CC[C@@H]1NC/C=C/CO 665238668 409858739 /nfs/dbraw/zinc/85/87/39/409858739.db2.gz ACNMJPYSDJZJRP-NTYHVHHESA-N 1 3 198.310 0.513 20 0 ACADHO CO[C@H](C)C[NH2+][C@H](C)C1CNC1 665245926 409860240 /nfs/dbraw/zinc/86/02/40/409860240.db2.gz VAFULEIDEHDBEK-HTQZYQBOSA-N 1 3 172.272 0.219 20 0 ACADHO CO[C@@H](C)CNC1C[C@@H]2CC[C@H](C1)[NH2+]2 665244356 409859548 /nfs/dbraw/zinc/85/95/48/409859548.db2.gz LPLNUZVOVDYUMU-GKDVJIACSA-N 1 3 198.310 0.894 20 0 ACADHO CO[C@@H](C)C[NH2+][C@@H]1CCC[C@H]1CN 665244353 409859563 /nfs/dbraw/zinc/85/95/63/409859563.db2.gz LNCFIPZOLUBVTL-LPEHRKFASA-N 1 3 186.299 0.738 20 0 ACADHO CC[C@@H](O)CN[C@H]1CCC[C@H]([NH3+])C1 665262137 409859769 /nfs/dbraw/zinc/85/97/69/409859769.db2.gz VBSOHZOMOREJDK-LPEHRKFASA-N 1 3 186.299 0.617 20 0 ACADHO CO[C@@H](C)CN[C@@H](C)C[C@@H](C)[NH3+] 665243978 409859817 /nfs/dbraw/zinc/85/98/17/409859817.db2.gz CGYIVSCLQPEJJW-VGMNWLOBSA-N 1 3 174.288 0.737 20 0 ACADHO CO[C@H](C)CN[C@H](C)C1C[NH2+]C1 665245926 409860235 /nfs/dbraw/zinc/86/02/35/409860235.db2.gz VAFULEIDEHDBEK-HTQZYQBOSA-N 1 3 172.272 0.219 20 0 ACADHO CC[C@@H](O)CN[C@H]1CCC[C@@H]1[NH3+] 665262163 409860468 /nfs/dbraw/zinc/86/04/68/409860468.db2.gz VOQILNZGAIVAJE-VGMNWLOBSA-N 1 3 172.272 0.227 20 0 ACADHO CO[C@H](C)CN[C@H](C)C[C@@H](C)[NH3+] 665245230 409860611 /nfs/dbraw/zinc/86/06/11/409860611.db2.gz CGYIVSCLQPEJJW-IWSPIJDZSA-N 1 3 174.288 0.737 20 0 ACADHO C[C@H](CC(N)=O)[NH2+]CC1(N)CCCC1 665248896 409860633 /nfs/dbraw/zinc/86/06/33/409860633.db2.gz FKRPGPVSJBYRNI-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO CC[C@@H](O)CN[C@H]1CCC[C@H]1[NH3+] 665262160 409860663 /nfs/dbraw/zinc/86/06/63/409860663.db2.gz VOQILNZGAIVAJE-HLTSFMKQSA-N 1 3 172.272 0.227 20 0 ACADHO CC[C@@H](O)C[NH2+][C@@H]1CCC[C@H]1CN 665261506 409860701 /nfs/dbraw/zinc/86/07/01/409860701.db2.gz DUNFTZPECCJVMO-IVZWLZJFSA-N 1 3 186.299 0.474 20 0 ACADHO CC[C@@H](O)CN[C@H](C)C[C@@H](C)[NH3+] 665261990 409860824 /nfs/dbraw/zinc/86/08/24/409860824.db2.gz QFIJOJPXZTYWCY-IWSPIJDZSA-N 1 3 174.288 0.473 20 0 ACADHO CO[C@@H](C)CN[C@@H](C)C1C[NH2+]C1 665244727 409860872 /nfs/dbraw/zinc/86/08/72/409860872.db2.gz VAFULEIDEHDBEK-YUMQZZPRSA-N 1 3 172.272 0.219 20 0 ACADHO CO[C@@H](C)C[NH2+][C@@H](C)C1CNC1 665244727 409860880 /nfs/dbraw/zinc/86/08/80/409860880.db2.gz VAFULEIDEHDBEK-YUMQZZPRSA-N 1 3 172.272 0.219 20 0 ACADHO CO[C@H](C)CN[C@@H](C)C[C@H](C)[NH3+] 665245231 409860914 /nfs/dbraw/zinc/86/09/14/409860914.db2.gz CGYIVSCLQPEJJW-XHNCKOQMSA-N 1 3 174.288 0.737 20 0 ACADHO CO[C@@H](C)CN[C@H](C)C[C@H](C)[NH3+] 665243979 409860928 /nfs/dbraw/zinc/86/09/28/409860928.db2.gz CGYIVSCLQPEJJW-YIZRAAEISA-N 1 3 174.288 0.737 20 0 ACADHO CO[C@H](C)CN[C@@H](C)C1C[NH2+]C1 665245927 409861067 /nfs/dbraw/zinc/86/10/67/409861067.db2.gz VAFULEIDEHDBEK-SFYZADRCSA-N 1 3 172.272 0.219 20 0 ACADHO CO[C@H](C)C[NH2+][C@@H](C)C1CNC1 665245927 409861075 /nfs/dbraw/zinc/86/10/75/409861075.db2.gz VAFULEIDEHDBEK-SFYZADRCSA-N 1 3 172.272 0.219 20 0 ACADHO C[C@@H]([NH2+][C@H]1CCNC1)[C@H]1CCOC1 665243792 409861277 /nfs/dbraw/zinc/86/12/77/409861277.db2.gz XTBUBSYIAHDFAJ-UTLUCORTSA-N 1 3 184.283 0.363 20 0 ACADHO CC[C@@H](O)CN[C@H](C)C[C@H](C)[NH3+] 665261988 409861299 /nfs/dbraw/zinc/86/12/99/409861299.db2.gz QFIJOJPXZTYWCY-DJLDLDEBSA-N 1 3 174.288 0.473 20 0 ACADHO CO[C@@H](C)CN[C@H](C)C1C[NH2+]C1 665244726 409861353 /nfs/dbraw/zinc/86/13/53/409861353.db2.gz VAFULEIDEHDBEK-JGVFFNPUSA-N 1 3 172.272 0.219 20 0 ACADHO CO[C@@H](C)C[NH2+][C@H](C)C1CNC1 665244726 409861358 /nfs/dbraw/zinc/86/13/58/409861358.db2.gz VAFULEIDEHDBEK-JGVFFNPUSA-N 1 3 172.272 0.219 20 0 ACADHO CO[C@H](C)CN[C@@H](C)C[C@@H](C)[NH3+] 665245229 409861492 /nfs/dbraw/zinc/86/14/92/409861492.db2.gz CGYIVSCLQPEJJW-HRDYMLBCSA-N 1 3 174.288 0.737 20 0 ACADHO CO[C@@H](C)C[NH2+][C@H]1CCC[C@H]1CN 665244352 409861509 /nfs/dbraw/zinc/86/15/09/409861509.db2.gz LNCFIPZOLUBVTL-GUBZILKMSA-N 1 3 186.299 0.738 20 0 ACADHO CC[C@@H](O)CN[C@@H](C)C[C@@H](C)[NH3+] 665261989 409861684 /nfs/dbraw/zinc/86/16/84/409861684.db2.gz QFIJOJPXZTYWCY-HRDYMLBCSA-N 1 3 174.288 0.473 20 0 ACADHO CO[C@H](C)CNC1C[C@@H]2CC[C@H](C1)[NH2+]2 665245529 409862174 /nfs/dbraw/zinc/86/21/74/409862174.db2.gz LPLNUZVOVDYUMU-NFLHVTIKSA-N 1 3 198.310 0.894 20 0 ACADHO CC[C@@H](O)CNC1C[C@@H]2CC[C@H](C1)[NH2+]2 665262135 409862346 /nfs/dbraw/zinc/86/23/46/409862346.db2.gz UZPUPTNHWQIMFP-KJLIAQIISA-N 1 3 198.310 0.630 20 0 ACADHO CO[C@@H](C)CN[C@@H]1CCC[C@H]([NH3+])C1 665244278 409862361 /nfs/dbraw/zinc/86/23/61/409862361.db2.gz KFUHJCZQJMPMLX-LPEHRKFASA-N 1 3 186.299 0.881 20 0 ACADHO CC[C@@H](O)CN[C@@H]1CCC[C@H]1[NH3+] 665262162 409862410 /nfs/dbraw/zinc/86/24/10/409862410.db2.gz VOQILNZGAIVAJE-IWSPIJDZSA-N 1 3 172.272 0.227 20 0 ACADHO CO[C@@H](C)CN[C@@H](C)C[C@H](C)[NH3+] 665243976 409862433 /nfs/dbraw/zinc/86/24/33/409862433.db2.gz CGYIVSCLQPEJJW-CIUDSAMLSA-N 1 3 174.288 0.737 20 0 ACADHO CC[C@@H](O)CN[C@@H](C)C[C@H](C)[NH3+] 665261991 409862535 /nfs/dbraw/zinc/86/25/35/409862535.db2.gz QFIJOJPXZTYWCY-XHNCKOQMSA-N 1 3 174.288 0.473 20 0 ACADHO CO[C@H](C)CN[C@H](C)C[C@H](C)[NH3+] 665245228 409862745 /nfs/dbraw/zinc/86/27/45/409862745.db2.gz CGYIVSCLQPEJJW-DJLDLDEBSA-N 1 3 174.288 0.737 20 0 ACADHO CO[C@@H](C)CN[C@H](C)C[C@@H](C)[NH3+] 665243977 409862844 /nfs/dbraw/zinc/86/28/44/409862844.db2.gz CGYIVSCLQPEJJW-HLTSFMKQSA-N 1 3 174.288 0.737 20 0 ACADHO CC[C@@H](O)CN[C@@H]1CCC[C@@H]1[NH3+] 665262161 409863075 /nfs/dbraw/zinc/86/30/75/409863075.db2.gz VOQILNZGAIVAJE-HRDYMLBCSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@@H](CC(N)=O)[NH2+]CC1(N)CCCC1 665248897 409863111 /nfs/dbraw/zinc/86/31/11/409863111.db2.gz FKRPGPVSJBYRNI-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO CO[C@@H](C)CN[C@H]1CCC[C@H]([NH3+])C1 665244277 409863162 /nfs/dbraw/zinc/86/31/62/409863162.db2.gz KFUHJCZQJMPMLX-GUBZILKMSA-N 1 3 186.299 0.881 20 0 ACADHO CC[C@@H](O)CN[C@@H]1CCC[C@H]([NH3+])C1 665262136 409863171 /nfs/dbraw/zinc/86/31/71/409863171.db2.gz VBSOHZOMOREJDK-IVZWLZJFSA-N 1 3 186.299 0.617 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@@H](C)C1CC1 665293648 409868086 /nfs/dbraw/zinc/86/80/86/409868086.db2.gz AARCUEIDISOKKK-SFYZADRCSA-N 1 3 156.273 0.982 20 0 ACADHO C[NH2+]C[C@H](C)N[C@@H](C)C1CC1 665293649 409868585 /nfs/dbraw/zinc/86/85/85/409868585.db2.gz AARCUEIDISOKKK-YUMQZZPRSA-N 1 3 156.273 0.982 20 0 ACADHO C[NH2+]CCCN1CC[C@]2(CCOC2)C1 380027848 409868898 /nfs/dbraw/zinc/86/88/98/409868898.db2.gz ZFSNRFYCWDLAII-NSHDSACASA-N 1 3 198.310 0.708 20 0 ACADHO CNCCC[N@@H+]1CC[C@]2(CCOC2)C1 380027848 409868903 /nfs/dbraw/zinc/86/89/03/409868903.db2.gz ZFSNRFYCWDLAII-NSHDSACASA-N 1 3 198.310 0.708 20 0 ACADHO CNCCC[N@H+]1CC[C@]2(CCOC2)C1 380027848 409868912 /nfs/dbraw/zinc/86/89/12/409868912.db2.gz ZFSNRFYCWDLAII-NSHDSACASA-N 1 3 198.310 0.708 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@H](C)C1CC1 665293646 409869084 /nfs/dbraw/zinc/86/90/84/409869084.db2.gz AARCUEIDISOKKK-HTQZYQBOSA-N 1 3 156.273 0.982 20 0 ACADHO C[C@H](CC[NH3+])NC(=O)C1(N)CCCC1 379961913 409869799 /nfs/dbraw/zinc/86/97/99/409869799.db2.gz HEFVXAYUKNDIHU-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO C[NH2+]CCCN1CC[C@@]2(CCOC2)C1 380027842 409870208 /nfs/dbraw/zinc/87/02/08/409870208.db2.gz ZFSNRFYCWDLAII-LLVKDONJSA-N 1 3 198.310 0.708 20 0 ACADHO CNCCC[N@@H+]1CC[C@@]2(CCOC2)C1 380027842 409870211 /nfs/dbraw/zinc/87/02/11/409870211.db2.gz ZFSNRFYCWDLAII-LLVKDONJSA-N 1 3 198.310 0.708 20 0 ACADHO CNCCC[N@H+]1CC[C@@]2(CCOC2)C1 380027842 409870217 /nfs/dbraw/zinc/87/02/17/409870217.db2.gz ZFSNRFYCWDLAII-LLVKDONJSA-N 1 3 198.310 0.708 20 0 ACADHO C[NH2+]C[C@H](C)N[C@H](C)C1CC1 665293647 409870650 /nfs/dbraw/zinc/87/06/50/409870650.db2.gz AARCUEIDISOKKK-JGVFFNPUSA-N 1 3 156.273 0.982 20 0 ACADHO C[C@@H](CC[NH3+])NC(=O)C1(N)CCCC1 379961918 409871142 /nfs/dbraw/zinc/87/11/42/409871142.db2.gz HEFVXAYUKNDIHU-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO CC1(CNC[C@H]2C[NH2+]C[C@H]2O)CCC1 379927797 409871272 /nfs/dbraw/zinc/87/12/72/409871272.db2.gz MMWCAYCJFPMWSY-NXEZZACHSA-N 1 3 198.310 0.347 20 0 ACADHO CCC([NH3+])(CC)CNC(=O)C1(N)CC1 380077246 409871651 /nfs/dbraw/zinc/87/16/51/409871651.db2.gz FRUZIPWWTCVFBA-UHFFFAOYSA-N 1 3 199.298 0.111 20 0 ACADHO C[NH2+]C[C@H](C)N[C@@H]1CCOC[C@@H]1C 665297323 409871754 /nfs/dbraw/zinc/87/17/54/409871754.db2.gz DECXERDTRLVCCW-LPEHRKFASA-N 1 3 186.299 0.609 20 0 ACADHO C[NH2+]C[C@H](C)N[C@@H](C)CCCCO 665295580 409872332 /nfs/dbraw/zinc/87/23/32/409872332.db2.gz GEYAQCZEYCSLHQ-UWVGGRQHSA-N 1 3 188.315 0.735 20 0 ACADHO C[NH2+]C[C@H](C)N[C@H](C)[C@@H]1CCOC1 665295374 409872366 /nfs/dbraw/zinc/87/23/66/409872366.db2.gz CLSVJBIESKCLFN-IVZWLZJFSA-N 1 3 186.299 0.609 20 0 ACADHO C[NH2+]C[C@H](C)N[C@@H](C)CCCOC 665296388 409872479 /nfs/dbraw/zinc/87/24/79/409872479.db2.gz SBXXDOKTPJTMLT-UWVGGRQHSA-N 1 3 188.315 0.999 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@@H](C)CCCCO 665295581 409872619 /nfs/dbraw/zinc/87/26/19/409872619.db2.gz GEYAQCZEYCSLHQ-VHSXEESVSA-N 1 3 188.315 0.735 20 0 ACADHO C[NH2+]C[C@H](C)N[C@H]1CCOC[C@@H]1C 665297321 409872708 /nfs/dbraw/zinc/87/27/08/409872708.db2.gz DECXERDTRLVCCW-GUBZILKMSA-N 1 3 186.299 0.609 20 0 ACADHO C[NH2+]C[C@H](C)N[C@@H](C)[C@H]1CCOC1 665295373 409872862 /nfs/dbraw/zinc/87/28/62/409872862.db2.gz CLSVJBIESKCLFN-GUBZILKMSA-N 1 3 186.299 0.609 20 0 ACADHO C[NH2+]C[C@H](C)N[C@@H](C)[C@@H]1CCOC1 665295375 409873220 /nfs/dbraw/zinc/87/32/20/409873220.db2.gz CLSVJBIESKCLFN-LPEHRKFASA-N 1 3 186.299 0.609 20 0 ACADHO C[NH2+]C[C@H](C)N[C@H]1CCOC[C@H]1C 665297324 409873253 /nfs/dbraw/zinc/87/32/53/409873253.db2.gz DECXERDTRLVCCW-UTLUCORTSA-N 1 3 186.299 0.609 20 0 ACADHO CC[N@H+](CCCO)CC(C)(C)N 388322367 409953028 /nfs/dbraw/zinc/95/30/28/409953028.db2.gz XTCJVPWMYYWEQW-UHFFFAOYSA-N 1 3 174.288 0.428 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@@H](C)CCCOC 665296389 409873446 /nfs/dbraw/zinc/87/34/46/409873446.db2.gz SBXXDOKTPJTMLT-VHSXEESVSA-N 1 3 188.315 0.999 20 0 ACADHO C[NH2+]C[C@H](C)N[C@H](C)[C@H]1CCOC1 665295372 409873555 /nfs/dbraw/zinc/87/35/55/409873555.db2.gz CLSVJBIESKCLFN-AEJSXWLSSA-N 1 3 186.299 0.609 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@H](C)CCCOC 665296387 409873578 /nfs/dbraw/zinc/87/35/78/409873578.db2.gz SBXXDOKTPJTMLT-NXEZZACHSA-N 1 3 188.315 0.999 20 0 ACADHO C[NH2+]C[C@@H](C)N[C@H](C)CCCCO 665295579 409873713 /nfs/dbraw/zinc/87/37/13/409873713.db2.gz GEYAQCZEYCSLHQ-NXEZZACHSA-N 1 3 188.315 0.735 20 0 ACADHO C[NH2+]C[C@H](C)N[C@H](C)CCCOC 665296390 409873883 /nfs/dbraw/zinc/87/38/83/409873883.db2.gz SBXXDOKTPJTMLT-ZJUUUORDSA-N 1 3 188.315 0.999 20 0 ACADHO C[NH2+]C[C@H](C)N[C@H](C)CCCCO 665295582 409874224 /nfs/dbraw/zinc/87/42/24/409874224.db2.gz GEYAQCZEYCSLHQ-ZJUUUORDSA-N 1 3 188.315 0.735 20 0 ACADHO C[NH2+]C[C@H](C)N[C@@H]1CCOC[C@H]1C 665297322 409874365 /nfs/dbraw/zinc/87/43/65/409874365.db2.gz DECXERDTRLVCCW-KXUCPTDWSA-N 1 3 186.299 0.609 20 0 ACADHO C[C@@H]([NH3+])C[C@@H](C)NCCOCCF 665299891 409875748 /nfs/dbraw/zinc/87/57/48/409875748.db2.gz VCQXQSWCSUHIJZ-RKDXNWHRSA-N 1 3 192.278 0.688 20 0 ACADHO C[C@H]([NH3+])C[C@@H](C)NCCOCCF 665299889 409875956 /nfs/dbraw/zinc/87/59/56/409875956.db2.gz VCQXQSWCSUHIJZ-DTWKUNHWSA-N 1 3 192.278 0.688 20 0 ACADHO C[C@H]([NH3+])C[C@H](C)NCCOCCF 665299890 409876390 /nfs/dbraw/zinc/87/63/90/409876390.db2.gz VCQXQSWCSUHIJZ-IUCAKERBSA-N 1 3 192.278 0.688 20 0 ACADHO C[C@@H](C[C@@H](C)[NH3+])NCCOCCF 665299888 409876981 /nfs/dbraw/zinc/87/69/81/409876981.db2.gz VCQXQSWCSUHIJZ-BDAKNGLRSA-N 1 3 192.278 0.688 20 0 ACADHO CN(C[C@H]1CC[NH2+]C1)C[C@@H]1CCOC1 382750239 409905881 /nfs/dbraw/zinc/90/58/81/409905881.db2.gz FGGIIECKGYLQDC-QWRGUYRKSA-N 1 3 198.310 0.564 20 0 ACADHO CN(C[C@@H]1CCOC1)C[C@@H]1CC[NH2+]C1 382750238 409906403 /nfs/dbraw/zinc/90/64/03/409906403.db2.gz FGGIIECKGYLQDC-MNOVXSKESA-N 1 3 198.310 0.564 20 0 ACADHO CN(C[C@@H]1CC[NH2+]C1)C[C@H]1CCOC1 382750237 409906782 /nfs/dbraw/zinc/90/67/82/409906782.db2.gz FGGIIECKGYLQDC-GHMZBOCLSA-N 1 3 198.310 0.564 20 0 ACADHO CN(C[C@H]1CC[NH2+]C1)C[C@H]1CCOC1 382750240 409906796 /nfs/dbraw/zinc/90/67/96/409906796.db2.gz FGGIIECKGYLQDC-WDEREUQCSA-N 1 3 198.310 0.564 20 0 ACADHO CCOCCCN(C)C1CC([NH3+])C1 382835475 409906861 /nfs/dbraw/zinc/90/68/61/409906861.db2.gz CVHVZSHZYCXFHB-UHFFFAOYSA-N 1 3 186.299 0.835 20 0 ACADHO C[C@H]1C[C@@H]([NH2+]C[C@H](C)CN)[C@@H](C)O1 384705054 409909105 /nfs/dbraw/zinc/90/91/05/409909105.db2.gz FLCHGEFOMATJKY-UTINFBMNSA-N 1 3 186.299 0.737 20 0 ACADHO C[C@H]1C[C@@H](NC[C@H](C)C[NH3+])[C@@H](C)O1 384705054 409909113 /nfs/dbraw/zinc/90/91/13/409909113.db2.gz FLCHGEFOMATJKY-UTINFBMNSA-N 1 3 186.299 0.737 20 0 ACADHO C[C@@H]1O[C@H](C)C[C@H]1[NH2+]C[C@H](C)CN 384705053 409910065 /nfs/dbraw/zinc/91/00/65/409910065.db2.gz FLCHGEFOMATJKY-DOLQZWNJSA-N 1 3 186.299 0.737 20 0 ACADHO C[C@@H]1O[C@H](C)C[C@H]1NC[C@H](C)C[NH3+] 384705053 409910069 /nfs/dbraw/zinc/91/00/69/409910069.db2.gz FLCHGEFOMATJKY-DOLQZWNJSA-N 1 3 186.299 0.737 20 0 ACADHO C[C@H]1C[C@@H]([NH2+]C[C@H](C)CN)[C@H](C)O1 384705055 409910664 /nfs/dbraw/zinc/91/06/64/409910664.db2.gz FLCHGEFOMATJKY-XFWSIPNHSA-N 1 3 186.299 0.737 20 0 ACADHO C[C@H]1C[C@@H](NC[C@H](C)C[NH3+])[C@H](C)O1 384705055 409910668 /nfs/dbraw/zinc/91/06/68/409910668.db2.gz FLCHGEFOMATJKY-XFWSIPNHSA-N 1 3 186.299 0.737 20 0 ACADHO C[C@H](CN)C[NH2+][C@@H]1C[C@@H](C)O[C@@H]1C 384705056 409911185 /nfs/dbraw/zinc/91/11/85/409911185.db2.gz FLCHGEFOMATJKY-ZYUZMQFOSA-N 1 3 186.299 0.737 20 0 ACADHO C[C@H](C[NH3+])CN[C@@H]1C[C@@H](C)O[C@@H]1C 384705056 409911192 /nfs/dbraw/zinc/91/11/92/409911192.db2.gz FLCHGEFOMATJKY-ZYUZMQFOSA-N 1 3 186.299 0.737 20 0 ACADHO CN(CC[C@@H]1CCCO1)C1CC([NH3+])C1 384816289 409913467 /nfs/dbraw/zinc/91/34/67/409913467.db2.gz DFERPWBKZZYOIT-ILDUYXDCSA-N 1 3 198.310 0.977 20 0 ACADHO CN(CC[C@H]1CCCO1)C1CC([NH3+])C1 384816291 409913548 /nfs/dbraw/zinc/91/35/48/409913548.db2.gz DFERPWBKZZYOIT-VQXHTEKXSA-N 1 3 198.310 0.977 20 0 ACADHO COCCCCN(C)C1CC([NH3+])C1 384883729 409916450 /nfs/dbraw/zinc/91/64/50/409916450.db2.gz RNGWJSRTVGQGGX-UHFFFAOYSA-N 1 3 186.299 0.835 20 0 ACADHO COCCCC[N@H+](C)C1CC(N)C1 384883729 409916456 /nfs/dbraw/zinc/91/64/56/409916456.db2.gz RNGWJSRTVGQGGX-UHFFFAOYSA-N 1 3 186.299 0.835 20 0 ACADHO COCCCC[N@@H+](C)C1CC(N)C1 384883729 409916462 /nfs/dbraw/zinc/91/64/62/409916462.db2.gz RNGWJSRTVGQGGX-UHFFFAOYSA-N 1 3 186.299 0.835 20 0 ACADHO CC[C@H](CN1C[C@@H]2C[NH2+]C[C@H]2C1)OC 386096947 409933506 /nfs/dbraw/zinc/93/35/06/409933506.db2.gz JACMKYDYLCORPB-GARJFASQSA-N 1 3 198.310 0.563 20 0 ACADHO CC[C@H](CN1C[C@H]2C[NH2+]C[C@@H]2C1)OC 386096948 409933560 /nfs/dbraw/zinc/93/35/60/409933560.db2.gz JACMKYDYLCORPB-GMTAPVOTSA-N 1 3 198.310 0.563 20 0 ACADHO CC[C@@H](CN1C[C@@H]2C[NH2+]C[C@@H]2C1)OC 386096915 409934564 /nfs/dbraw/zinc/93/45/64/409934564.db2.gz JACMKYDYLCORPB-AXFHLTTASA-N 1 3 198.310 0.563 20 0 ACADHO CC[C@H](CN1C[C@@H]2C[NH2+]C[C@@H]2C1)OC 386096949 409934791 /nfs/dbraw/zinc/93/47/91/409934791.db2.gz JACMKYDYLCORPB-OUAUKWLOSA-N 1 3 198.310 0.563 20 0 ACADHO CC[N@@H+](CCCO)CC(C)(C)N 388322367 409953031 /nfs/dbraw/zinc/95/30/31/409953031.db2.gz XTCJVPWMYYWEQW-UHFFFAOYSA-N 1 3 174.288 0.428 20 0 ACADHO CCOCCN[C@@](C)(C[NH3+])C(C)C 388598357 409958340 /nfs/dbraw/zinc/95/83/40/409958340.db2.gz DQTDNERYTDIULT-JTQLQIEISA-N 1 3 188.315 0.986 20 0 ACADHO CCOCCN[C@](C)(C[NH3+])C(C)C 388598359 409959104 /nfs/dbraw/zinc/95/91/04/409959104.db2.gz DQTDNERYTDIULT-SNVBAGLBSA-N 1 3 188.315 0.986 20 0 ACADHO CCCC[N@H+](CCO)CC(C)(C)N 389280961 409968421 /nfs/dbraw/zinc/96/84/21/409968421.db2.gz RPONOZAUJXIZNS-UHFFFAOYSA-N 1 3 188.315 0.818 20 0 ACADHO CCCC[N@@H+](CCO)CC(C)(C)N 389280961 409968426 /nfs/dbraw/zinc/96/84/26/409968426.db2.gz RPONOZAUJXIZNS-UHFFFAOYSA-N 1 3 188.315 0.818 20 0 ACADHO CC(C)([NH3+])CNCCCn1ccnc1 389333578 409971579 /nfs/dbraw/zinc/97/15/79/409971579.db2.gz VVGKHWQUPSIJSO-UHFFFAOYSA-N 1 3 196.298 0.600 20 0 ACADHO CC[C@@H](C)NC[C@H]1C[NH2+]CCCO1 390078682 409976163 /nfs/dbraw/zinc/97/61/63/409976163.db2.gz RHJBRKHUYQLFHM-NXEZZACHSA-N 1 3 186.299 0.753 20 0 ACADHO CC[C@H](C)NC[C@@H]1C[NH2+]CCCO1 390078683 409976197 /nfs/dbraw/zinc/97/61/97/409976197.db2.gz RHJBRKHUYQLFHM-UWVGGRQHSA-N 1 3 186.299 0.753 20 0 ACADHO CC[C@@H](C)NC[C@@H]1C[NH2+]CCCO1 390078685 409976708 /nfs/dbraw/zinc/97/67/08/409976708.db2.gz RHJBRKHUYQLFHM-ZJUUUORDSA-N 1 3 186.299 0.753 20 0 ACADHO CC[C@H](C)NC[C@H]1C[NH2+]CCCO1 390078684 409976729 /nfs/dbraw/zinc/97/67/29/409976729.db2.gz RHJBRKHUYQLFHM-VHSXEESVSA-N 1 3 186.299 0.753 20 0 ACADHO COC[C@H](NCC(C)(C)[NH3+])C(C)C 393554209 409986667 /nfs/dbraw/zinc/98/66/67/409986667.db2.gz ZMAUUGZIBQYUTH-VIFPVBQESA-N 1 3 188.315 0.984 20 0 ACADHO COC[C@@H](NCC(C)(C)[NH3+])C(C)C 393554207 409986827 /nfs/dbraw/zinc/98/68/27/409986827.db2.gz ZMAUUGZIBQYUTH-SECBINFHSA-N 1 3 188.315 0.984 20 0 ACADHO CCCC[C@@H](C[NH3+])NC(=O)C1(N)CC1 393759554 409989798 /nfs/dbraw/zinc/98/97/98/409989798.db2.gz KCEXQDVGRURJRA-QMMMGPOBSA-N 1 3 199.298 0.111 20 0 ACADHO CCCC[C@H](C[NH3+])NC(=O)C1(N)CC1 393759553 409991498 /nfs/dbraw/zinc/99/14/98/409991498.db2.gz KCEXQDVGRURJRA-MRVPVSSYSA-N 1 3 199.298 0.111 20 0 ACADHO COCC[NH2+][C@H](C)[C@@H]1CCCCN1 395176584 410001980 /nfs/dbraw/zinc/00/19/80/410001980.db2.gz ZBPCRUHABJCFDD-ZJUUUORDSA-N 1 3 186.299 0.753 20 0 ACADHO COCC[NH2+][C@@H](C)[C@H]1CCCCN1 395176583 410002296 /nfs/dbraw/zinc/00/22/96/410002296.db2.gz ZBPCRUHABJCFDD-VHSXEESVSA-N 1 3 186.299 0.753 20 0 ACADHO COCC[NH2+][C@H](C)[C@H]1CCCCN1 395176578 410002707 /nfs/dbraw/zinc/00/27/07/410002707.db2.gz ZBPCRUHABJCFDD-NXEZZACHSA-N 1 3 186.299 0.753 20 0 ACADHO COCC[NH2+][C@@H](C)[C@@H]1CCCCN1 395176582 410003601 /nfs/dbraw/zinc/00/36/01/410003601.db2.gz ZBPCRUHABJCFDD-UWVGGRQHSA-N 1 3 186.299 0.753 20 0 ACADHO COC[C@@H](NCC1([NH3+])CCC1)C1CC1 397963063 410016897 /nfs/dbraw/zinc/01/68/97/410016897.db2.gz QCFJTSCDSFHWBG-SNVBAGLBSA-N 1 3 198.310 0.882 20 0 ACADHO C[NH2+]CCCN[C@H](COC)C1CC1 397945565 410018246 /nfs/dbraw/zinc/01/82/46/410018246.db2.gz IPJSSLQDFDXKDB-SNVBAGLBSA-N 1 3 186.299 0.611 20 0 ACADHO CNCCC[NH2+][C@H](COC)C1CC1 397945565 410018252 /nfs/dbraw/zinc/01/82/52/410018252.db2.gz IPJSSLQDFDXKDB-SNVBAGLBSA-N 1 3 186.299 0.611 20 0 ACADHO C[NH2+]CCCN[C@@H](COC)C1CC1 397945563 410018765 /nfs/dbraw/zinc/01/87/65/410018765.db2.gz IPJSSLQDFDXKDB-JTQLQIEISA-N 1 3 186.299 0.611 20 0 ACADHO CNCCC[NH2+][C@@H](COC)C1CC1 397945563 410018774 /nfs/dbraw/zinc/01/87/74/410018774.db2.gz IPJSSLQDFDXKDB-JTQLQIEISA-N 1 3 186.299 0.611 20 0 ACADHO COC[C@H](NCC1([NH3+])CCC1)C1CC1 397963061 410018926 /nfs/dbraw/zinc/01/89/26/410018926.db2.gz QCFJTSCDSFHWBG-JTQLQIEISA-N 1 3 198.310 0.882 20 0 ACADHO CN(CC[C@@H]1CCOC1)C1CC([NH3+])C1 400562430 410029795 /nfs/dbraw/zinc/02/97/95/410029795.db2.gz SCFIFLICPWSMDR-KPPDAEKUSA-N 1 3 198.310 0.835 20 0 ACADHO C[N@H+](CC[C@@H]1CCOC1)C1CC(N)C1 400562430 410029802 /nfs/dbraw/zinc/02/98/02/410029802.db2.gz SCFIFLICPWSMDR-KPPDAEKUSA-N 1 3 198.310 0.835 20 0 ACADHO C[N@@H+](CC[C@@H]1CCOC1)C1CC(N)C1 400562430 410029809 /nfs/dbraw/zinc/02/98/09/410029809.db2.gz SCFIFLICPWSMDR-KPPDAEKUSA-N 1 3 198.310 0.835 20 0 ACADHO CN(CC[C@H]1CCOC1)C1CC([NH3+])C1 400562433 410030865 /nfs/dbraw/zinc/03/08/65/410030865.db2.gz SCFIFLICPWSMDR-WHXUTIOJSA-N 1 3 198.310 0.835 20 0 ACADHO C[N@H+](CC[C@H]1CCOC1)C1CC(N)C1 400562433 410030869 /nfs/dbraw/zinc/03/08/69/410030869.db2.gz SCFIFLICPWSMDR-WHXUTIOJSA-N 1 3 198.310 0.835 20 0 ACADHO C[N@@H+](CC[C@H]1CCOC1)C1CC(N)C1 400562433 410030882 /nfs/dbraw/zinc/03/08/82/410030882.db2.gz SCFIFLICPWSMDR-WHXUTIOJSA-N 1 3 198.310 0.835 20 0 ACADHO C[C@H](N)C[NH+]1CCC(CCO)CC1 401046462 410032411 /nfs/dbraw/zinc/03/24/11/410032411.db2.gz WBPPWKMOFANNEC-VIFPVBQESA-N 1 3 186.299 0.428 20 0 ACADHO C[C@@H](N)C[NH+]1CCC(CCO)CC1 401046460 410033068 /nfs/dbraw/zinc/03/30/68/410033068.db2.gz WBPPWKMOFANNEC-SECBINFHSA-N 1 3 186.299 0.428 20 0 ACADHO C[N@H+](CCCN)CC[C@H]1CCOC1 400626056 410033102 /nfs/dbraw/zinc/03/31/02/410033102.db2.gz LURABKGQSSZKFH-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO C[N@@H+](CCCN)CC[C@H]1CCOC1 400626056 410033106 /nfs/dbraw/zinc/03/31/06/410033106.db2.gz LURABKGQSSZKFH-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO CN(CCC[NH3+])CC[C@H]1CCOC1 400626056 410033116 /nfs/dbraw/zinc/03/31/16/410033116.db2.gz LURABKGQSSZKFH-JTQLQIEISA-N 1 3 186.299 0.694 20 0 ACADHO C[N@H+](CCCN)CC[C@@H]1CCOC1 400626058 410033174 /nfs/dbraw/zinc/03/31/74/410033174.db2.gz LURABKGQSSZKFH-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO C[N@@H+](CCCN)CC[C@@H]1CCOC1 400626058 410033179 /nfs/dbraw/zinc/03/31/79/410033179.db2.gz LURABKGQSSZKFH-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO CN(CCC[NH3+])CC[C@@H]1CCOC1 400626058 410033183 /nfs/dbraw/zinc/03/31/83/410033183.db2.gz LURABKGQSSZKFH-SNVBAGLBSA-N 1 3 186.299 0.694 20 0 ACADHO C[C@@H]1C[C@H]([NH2+][C@H]2CCC[C@H]2CN)CO1 401986967 410035094 /nfs/dbraw/zinc/03/50/94/410035094.db2.gz DTEYGURNLVWOMB-RCWTZXSCSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]1C[C@H](N[C@H]2CCC[C@H]2C[NH3+])CO1 401986967 410035098 /nfs/dbraw/zinc/03/50/98/410035098.db2.gz DTEYGURNLVWOMB-RCWTZXSCSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]1C[C@H]([NH2+][C@H]2CCC[C@@H]2CN)CO1 401986969 410035610 /nfs/dbraw/zinc/03/56/10/410035610.db2.gz DTEYGURNLVWOMB-ZNSHCXBVSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]1C[C@H](N[C@H]2CCC[C@@H]2C[NH3+])CO1 401986969 410035613 /nfs/dbraw/zinc/03/56/13/410035613.db2.gz DTEYGURNLVWOMB-ZNSHCXBVSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@@H]2CN)CO1 401986966 410035763 /nfs/dbraw/zinc/03/57/63/410035763.db2.gz DTEYGURNLVWOMB-CHWFTXMASA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]1C[C@H](N[C@@H]2CCC[C@@H]2C[NH3+])CO1 401986966 410035766 /nfs/dbraw/zinc/03/57/66/410035766.db2.gz DTEYGURNLVWOMB-CHWFTXMASA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]1C[C@H]([NH2+][C@@H]2CCC[C@H]2CN)CO1 401986968 410036586 /nfs/dbraw/zinc/03/65/86/410036586.db2.gz DTEYGURNLVWOMB-VPOLOUISSA-N 1 3 198.310 0.881 20 0 ACADHO C[C@@H]1C[C@H](N[C@@H]2CCC[C@H]2C[NH3+])CO1 401986968 410036592 /nfs/dbraw/zinc/03/65/92/410036592.db2.gz DTEYGURNLVWOMB-VPOLOUISSA-N 1 3 198.310 0.881 20 0 ACADHO CC(C)N1C[C@@H]2C[NH2+]C[C@]2(C)C1 536953288 410049861 /nfs/dbraw/zinc/04/98/61/410049861.db2.gz GVXFKEYTMQMQLV-VHSXEESVSA-N 1 3 168.284 0.936 20 0 ACADHO CC(C)N1C[C@H]2C[NH2+]C[C@]2(C)C1 536953285 410049898 /nfs/dbraw/zinc/04/98/98/410049898.db2.gz GVXFKEYTMQMQLV-NXEZZACHSA-N 1 3 168.284 0.936 20 0 ACADHO CC(C)N1C[C@@H]2C[NH2+]C[C@@]2(C)C1 536953287 410049916 /nfs/dbraw/zinc/04/99/16/410049916.db2.gz GVXFKEYTMQMQLV-UWVGGRQHSA-N 1 3 168.284 0.936 20 0 ACADHO CC(C)N1C[C@H]2C[NH2+]C[C@@]2(C)C1 536953289 410050089 /nfs/dbraw/zinc/05/00/89/410050089.db2.gz GVXFKEYTMQMQLV-ZJUUUORDSA-N 1 3 168.284 0.936 20 0 ACADHO C[C@H](N[C@@H]1C[C@H]2CC[C@@H]1O2)C1C[NH2+]C1 650743442 410278274 /nfs/dbraw/zinc/27/82/74/410278274.db2.gz TUOBYBRBZGSZMK-IANFPDNMSA-N 1 3 196.294 0.504 20 0 ACADHO C[C@H]([NH2+][C@@H]1C[C@H]2CC[C@@H]1O2)C1CNC1 650743442 410278279 /nfs/dbraw/zinc/27/82/79/410278279.db2.gz TUOBYBRBZGSZMK-IANFPDNMSA-N 1 3 196.294 0.504 20 0 ACADHO C[C@@H](N[C@@H]1C[C@H]2CC[C@@H]1O2)C1C[NH2+]C1 650743443 410279437 /nfs/dbraw/zinc/27/94/37/410279437.db2.gz TUOBYBRBZGSZMK-WKJUBOCMSA-N 1 3 196.294 0.504 20 0 ACADHO C[C@@H]([NH2+][C@@H]1C[C@H]2CC[C@@H]1O2)C1CNC1 650743443 410279441 /nfs/dbraw/zinc/27/94/41/410279441.db2.gz TUOBYBRBZGSZMK-WKJUBOCMSA-N 1 3 196.294 0.504 20 0 ACADHO C[C@@H]1N[C@H](C)CC[C@@H]1[NH3+] 82707738 573166705 /nfs/dbraw/zinc/16/67/05/573166705.db2.gz NQAJSVQZNREMCL-VQVTYTSYSA-N 1 3 128.219 0.474 20 0 ACADHO CC[C@@H](O)CNC[C@@H](C)C[NH+](C)C 308348603 573324670 /nfs/dbraw/zinc/32/46/70/573324670.db2.gz XDNWWPSSPKERPT-NXEZZACHSA-N 1 3 188.315 0.545 20 0 ACADHO CC[C@H](O)CNC[C@@H](C)C[NH+](C)C 308348606 573326745 /nfs/dbraw/zinc/32/67/45/573326745.db2.gz XDNWWPSSPKERPT-ZJUUUORDSA-N 1 3 188.315 0.545 20 0 ACADHO [NH3+]C1CC(N[C@@H]2CCO[C@H]2C2CC2)C1 236195453 573379819 /nfs/dbraw/zinc/37/98/19/573379819.db2.gz XUFVMAWNRVNEHO-LXKPXOPUSA-N 1 3 196.294 0.633 20 0 ACADHO CC(C)[N@@H+]1C[C@@H]2CCNC[C@@H]2C1 107223735 573434623 /nfs/dbraw/zinc/43/46/23/573434623.db2.gz LGWIQELBGCHTTG-VHSXEESVSA-N 1 3 168.284 0.936 20 0 ACADHO CC(C)[N@H+]1C[C@@H]2CCNC[C@@H]2C1 107223735 573434627 /nfs/dbraw/zinc/43/46/27/573434627.db2.gz LGWIQELBGCHTTG-VHSXEESVSA-N 1 3 168.284 0.936 20 0 ACADHO C[C@H](CNC1=[NH+]CCN1C)CN(C)C 308609092 573500800 /nfs/dbraw/zinc/50/08/00/573500800.db2.gz KMDPTRFSACCYGR-SECBINFHSA-N 1 3 198.314 0.075 20 0 ACADHO C[C@H]([NH3+])CCN[C@H]1CCCN(C)C1 258778094 573570007 /nfs/dbraw/zinc/57/00/07/573570007.db2.gz OUYCPPLYCYPQDZ-UWVGGRQHSA-N 1 3 185.315 0.408 20 0 ACADHO C[C@H](N)C[NH2+][C@H]1CCCN(C)C1 258794801 573577256 /nfs/dbraw/zinc/57/72/56/573577256.db2.gz QPGUQRJFJWWHOQ-IUCAKERBSA-N 1 3 171.288 0.017 20 0 ACADHO C[C@H]([NH3+])CN[C@H]1CCCN(C)C1 258794801 573577261 /nfs/dbraw/zinc/57/72/61/573577261.db2.gz QPGUQRJFJWWHOQ-IUCAKERBSA-N 1 3 171.288 0.017 20 0 ACADHO CN1CCC([NH2+]C(C)(C)CN)CC1 258798028 573586511 /nfs/dbraw/zinc/58/65/11/573586511.db2.gz JUKBVDQFQNASKH-UHFFFAOYSA-N 1 3 185.315 0.408 20 0 ACADHO C[C@H](CCO)[NH2+]CC1=CCN(C)CC1 308667748 573668841 /nfs/dbraw/zinc/66/88/41/573668841.db2.gz UAJMIQWFKFELHX-SNVBAGLBSA-N 1 3 198.310 0.609 20 0 ACADHO COC[C@H](C)N[C@H](C)C1C[NH2+]C1 686250302 573744850 /nfs/dbraw/zinc/74/48/50/573744850.db2.gz YDXINXJOHLBURA-JGVFFNPUSA-N 1 3 172.272 0.219 20 0 ACADHO COC[C@H](C)[NH2+][C@H](C)C1CNC1 686250302 573744853 /nfs/dbraw/zinc/74/48/53/573744853.db2.gz YDXINXJOHLBURA-JGVFFNPUSA-N 1 3 172.272 0.219 20 0 ACADHO COC[C@H](C)N[C@@H](C)C1C[NH2+]C1 686250306 573746500 /nfs/dbraw/zinc/74/65/00/573746500.db2.gz YDXINXJOHLBURA-YUMQZZPRSA-N 1 3 172.272 0.219 20 0 ACADHO COC[C@H](C)[NH2+][C@@H](C)C1CNC1 686250306 573746502 /nfs/dbraw/zinc/74/65/02/573746502.db2.gz YDXINXJOHLBURA-YUMQZZPRSA-N 1 3 172.272 0.219 20 0 ACADHO C[C@H](O)[C@H](C)N1CCC([NH3+])CC1 87124536 573787623 /nfs/dbraw/zinc/78/76/23/573787623.db2.gz ROAHUHVQTMCYKT-YUMQZZPRSA-N 1 3 172.272 0.179 20 0 ACADHO c1cc(N2C[C@H]3C[NH2+]C[C@@H]3C2)ccn1 85283772 573814047 /nfs/dbraw/zinc/81/40/47/573814047.db2.gz MKKULLXQKJMACD-NXEZZACHSA-N 1 3 189.262 0.737 20 0 ACADHO C[C@@H]1NCCC[C@H]1[NH3+] 84327103 573831089 /nfs/dbraw/zinc/83/10/89/573831089.db2.gz VRSIHZAGCZQYOU-NTSWFWBYSA-N 1 3 114.192 0.086 20 0 ACADHO C[NH2+]CCCN1CCC[C@H]1CO 42433526 573947924 /nfs/dbraw/zinc/94/79/24/573947924.db2.gz HXTKAMYDYBNITC-VIFPVBQESA-N 1 3 172.272 0.053 20 0 ACADHO CN1CCC(O)(C(C)(C)[NH3+])CC1 257910041 573952121 /nfs/dbraw/zinc/95/21/21/573952121.db2.gz QDDQZIQNOAFWPE-UHFFFAOYSA-N 1 3 172.272 0.180 20 0 ACADHO NC1CC([NH2+]CC2CC2)C1 87651042 573995964 /nfs/dbraw/zinc/99/59/64/573995964.db2.gz RKOFLFLNBIPMDI-UHFFFAOYSA-N 1 3 140.230 0.476 20 0 ACADHO [NH3+]C1CC(NCC2CC2)C1 87651042 573995967 /nfs/dbraw/zinc/99/59/67/573995967.db2.gz RKOFLFLNBIPMDI-UHFFFAOYSA-N 1 3 140.230 0.476 20 0 ACADHO NC1CC([NH2+]C[C@H]2CCCOC2)C1 87651699 573995680 /nfs/dbraw/zinc/99/56/80/573995680.db2.gz KWRDREAYQAXHKG-XNWIYYODSA-N 1 3 184.283 0.492 20 0 ACADHO [NH3+]C1CC(NC[C@H]2CCCOC2)C1 87651699 573995684 /nfs/dbraw/zinc/99/56/84/573995684.db2.gz KWRDREAYQAXHKG-XNWIYYODSA-N 1 3 184.283 0.492 20 0 ACADHO C1C[NH2+]C[C@H](CN[C@H]2CCOC2)C1 87783610 574032717 /nfs/dbraw/zinc/03/27/17/574032717.db2.gz PWEVVZFWOQCPKG-ZJUUUORDSA-N 1 3 184.283 0.365 20 0 ACADHO C1CNC[C@H](C[NH2+][C@H]2CCOC2)C1 87783610 574032718 /nfs/dbraw/zinc/03/27/18/574032718.db2.gz PWEVVZFWOQCPKG-ZJUUUORDSA-N 1 3 184.283 0.365 20 0 ACADHO C1C[NH2+]C[C@H](CN[C@@H]2CCOC2)C1 87783607 574034274 /nfs/dbraw/zinc/03/42/74/574034274.db2.gz PWEVVZFWOQCPKG-NXEZZACHSA-N 1 3 184.283 0.365 20 0 ACADHO C1CNC[C@H](C[NH2+][C@@H]2CCOC2)C1 87783607 574034275 /nfs/dbraw/zinc/03/42/75/574034275.db2.gz PWEVVZFWOQCPKG-NXEZZACHSA-N 1 3 184.283 0.365 20 0 ACADHO C[C@H]1COCCN(C[C@H]2CC[NH2+]C2)C1 306788918 629678501 /nfs/dbraw/zinc/67/85/01/629678501.db2.gz XPMCVZBSKBYEHP-MNOVXSKESA-N 1 3 198.310 0.564 20 0 ACADHO C[C@@H]1COCCN(C[C@@H]2CC[NH2+]C2)C1 306788920 629678711 /nfs/dbraw/zinc/67/87/11/629678711.db2.gz XPMCVZBSKBYEHP-WDEREUQCSA-N 1 3 198.310 0.564 20 0 ACADHO C[C@@H]1COCCN(C[C@H]2CC[NH2+]C2)C1 306788919 629679685 /nfs/dbraw/zinc/67/96/85/629679685.db2.gz XPMCVZBSKBYEHP-QWRGUYRKSA-N 1 3 198.310 0.564 20 0 ACADHO C[C@H](O)C[N@@H+]1C[C@@H]2CCC[C@]2(CN)C1 306392937 629694166 /nfs/dbraw/zinc/69/41/66/629694166.db2.gz FSPKNFHYOYRFJV-DCAQKATOSA-N 1 3 198.310 0.428 20 0 ACADHO C[C@H](O)C[N@H+]1C[C@@H]2CCC[C@]2(CN)C1 306392937 629694168 /nfs/dbraw/zinc/69/41/68/629694168.db2.gz FSPKNFHYOYRFJV-DCAQKATOSA-N 1 3 198.310 0.428 20 0 ACADHO COCCN1C[C@@H]2CC[NH2+]C[C@@H]2C1 306484267 629702501 /nfs/dbraw/zinc/70/25/01/629702501.db2.gz PLBWXXXFSGJMSM-VHSXEESVSA-N 1 3 184.283 0.174 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@@H]1NC1CCOCC1 307087254 629737915 /nfs/dbraw/zinc/73/79/15/629737915.db2.gz LCKUBXURMFSOIB-ONGXEEELSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H](N[C@H]1CCN(C)C1)[C@H]1CCC[NH2+]1 307068941 629737966 /nfs/dbraw/zinc/73/79/66/629737966.db2.gz YHAMOKPROKKQKM-GARJFASQSA-N 1 3 197.326 0.421 20 0 ACADHO C[C@H]1[NH2+]CCC[C@@H]1NC1CCOCC1 307087249 629738178 /nfs/dbraw/zinc/73/81/78/629738178.db2.gz LCKUBXURMFSOIB-KOLCDFICSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H](N[C@@H]1CCN(C)C1)[C@H]1CCC[NH2+]1 307068942 629739231 /nfs/dbraw/zinc/73/92/31/629739231.db2.gz YHAMOKPROKKQKM-HBNTYKKESA-N 1 3 197.326 0.421 20 0 ACADHO C[C@@H](O)C[N@@H+]1C[C@@H]2CCC[C@]2(CN)C1 307076465 629740384 /nfs/dbraw/zinc/74/03/84/629740384.db2.gz FSPKNFHYOYRFJV-VWYCJHECSA-N 1 3 198.310 0.428 20 0 ACADHO C[C@@H](O)C[N@H+]1C[C@@H]2CCC[C@]2(CN)C1 307076465 629740390 /nfs/dbraw/zinc/74/03/90/629740390.db2.gz FSPKNFHYOYRFJV-VWYCJHECSA-N 1 3 198.310 0.428 20 0 ACADHO C[C@H]1[NH2+]CCC[C@H]1NC1CCOCC1 307087251 629741641 /nfs/dbraw/zinc/74/16/41/629741641.db2.gz LCKUBXURMFSOIB-MWLCHTKSSA-N 1 3 198.310 0.896 20 0 ACADHO C[C@H](N[C@@H]1CCN(C)C1)[C@@H]1CCC[NH2+]1 307068939 629741698 /nfs/dbraw/zinc/74/16/98/629741698.db2.gz YHAMOKPROKKQKM-AXFHLTTASA-N 1 3 197.326 0.421 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@H]1NC1CCOCC1 307087248 629741931 /nfs/dbraw/zinc/74/19/31/629741931.db2.gz LCKUBXURMFSOIB-GXSJLCMTSA-N 1 3 198.310 0.896 20 0 ACADHO CCNC(=[NH2+])NCCN1CC[C@H](C)C1 849004194 629888982 /nfs/dbraw/zinc/88/89/82/629888982.db2.gz GTUIBKLJNDXHKL-VIFPVBQESA-N 1 3 198.314 0.462 20 0 ACADHO C[C@H](O)CN(C)CC(C)(C)C[NH3+] 51840423 629890095 /nfs/dbraw/zinc/89/00/95/629890095.db2.gz SLGPNBORWILFDF-QMMMGPOBSA-N 1 3 174.288 0.284 20 0 ACADHO C[C@@H](NC(CN)C[NH3+])c1ccccn1 309625659 629903600 /nfs/dbraw/zinc/90/36/00/629903600.db2.gz PZPVTFKYACAXHJ-MRVPVSSYSA-N 1 3 194.282 0.018 20 0 ACADHO C[C@H](NC(CN)C[NH3+])c1ccccn1 309625678 629903978 /nfs/dbraw/zinc/90/39/78/629903978.db2.gz PZPVTFKYACAXHJ-QMMMGPOBSA-N 1 3 194.282 0.018 20 0 ACADHO CC[C@@H]1CN(CCO)CC[C@@H]1[NH3+] 122169141 629962398 /nfs/dbraw/zinc/96/23/98/629962398.db2.gz TWODBXYCJDKZRR-BDAKNGLRSA-N 1 3 172.272 0.038 20 0 ACADHO CC[C@H]1CN(CCO)CC[C@@H]1[NH3+] 122169377 629962444 /nfs/dbraw/zinc/96/24/44/629962444.db2.gz TWODBXYCJDKZRR-IUCAKERBSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@@H](NC(CN)C[NH3+])c1cccnc1 309338510 630026470 /nfs/dbraw/zinc/02/64/70/630026470.db2.gz BEDMYEIDMRUECI-MRVPVSSYSA-N 1 3 194.282 0.018 20 0 ACADHO C[C@@H](CN[C@H]1C[NH2+]CCOC1)C1CC1 925583329 630027717 /nfs/dbraw/zinc/02/77/17/630027717.db2.gz DTRIWJAYPHRNNS-ONGXEEELSA-N 1 3 198.310 0.611 20 0 ACADHO C[C@@H](CN[C@@H]1C[NH2+]CCOC1)C1CC1 925583318 630027954 /nfs/dbraw/zinc/02/79/54/630027954.db2.gz DTRIWJAYPHRNNS-GXSJLCMTSA-N 1 3 198.310 0.611 20 0 ACADHO C[C@H](CN[C@@H]1C[NH2+]CCOC1)C1CC1 925583326 630028445 /nfs/dbraw/zinc/02/84/45/630028445.db2.gz DTRIWJAYPHRNNS-MWLCHTKSSA-N 1 3 198.310 0.611 20 0 ACADHO C[C@H](CN[C@H]1C[NH2+]CCOC1)C1CC1 925583321 630028659 /nfs/dbraw/zinc/02/86/59/630028659.db2.gz DTRIWJAYPHRNNS-KOLCDFICSA-N 1 3 198.310 0.611 20 0 ACADHO CC[C@@H]1CN(CCO)CC[C@H]1[NH3+] 251864185 630073248 /nfs/dbraw/zinc/07/32/48/630073248.db2.gz TWODBXYCJDKZRR-RKDXNWHRSA-N 1 3 172.272 0.038 20 0 ACADHO C[C@H](N[C@H]1CCN(C)C1)[C@@H]1CCC[NH2+]1 307068940 630145143 /nfs/dbraw/zinc/14/51/43/630145143.db2.gz YHAMOKPROKKQKM-DCAQKATOSA-N 1 3 197.326 0.421 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@H]1N[C@@H]1CCN(C)C1 307475785 630166865 /nfs/dbraw/zinc/16/68/65/630166865.db2.gz YJXSNADIWBXDRY-HBNTYKKESA-N 1 3 197.326 0.421 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@@H]1N[C@@H]1CCN(C)C1 307475782 630167551 /nfs/dbraw/zinc/16/75/51/630167551.db2.gz YJXSNADIWBXDRY-AXFHLTTASA-N 1 3 197.326 0.421 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@@H]1N[C@H]1CCN(C)C1 307475783 630168517 /nfs/dbraw/zinc/16/85/17/630168517.db2.gz YJXSNADIWBXDRY-DCAQKATOSA-N 1 3 197.326 0.421 20 0 ACADHO C[C@@H]1[NH2+]CCC[C@H]1N[C@H]1CCN(C)C1 307475784 630169141 /nfs/dbraw/zinc/16/91/41/630169141.db2.gz YJXSNADIWBXDRY-GARJFASQSA-N 1 3 197.326 0.421 20 0 ACADHO [NH3+]C1CC(NCC2=CCCOC2)C1 307592128 630175332 /nfs/dbraw/zinc/17/53/32/630175332.db2.gz HROOCTKLCQQDHM-UHFFFAOYSA-N 1 3 182.267 0.412 20 0 ACADHO C[C@H](N[C@H]1CC12CC2)C1C[NH2+]C1 335080486 630210156 /nfs/dbraw/zinc/21/01/56/630210156.db2.gz WYFRZTIMBZXIID-CBAPKCEASA-N 1 3 166.268 0.736 20 0 ACADHO C[C@H](N[C@@H]1CC12CC2)C1C[NH2+]C1 335080489 630212105 /nfs/dbraw/zinc/21/21/05/630212105.db2.gz WYFRZTIMBZXIID-IONNQARKSA-N 1 3 166.268 0.736 20 0 ACADHO N[C@H]1C[C@H]([NH2+]CC2CC2)C1 906508599 630752348 /nfs/dbraw/zinc/75/23/48/630752348.db2.gz RKOFLFLNBIPMDI-ZKCHVHJHSA-N 1 3 140.230 0.476 20 0 ACADHO CC(C)[C@H]([NH3+])CCN(C)C[C@H](C)O 232730858 630752693 /nfs/dbraw/zinc/75/26/93/630752693.db2.gz IDYARNCCKNNMEK-VHSXEESVSA-N 1 3 188.315 0.672 20 0 ACADHO CN(CCCF)C[C@H]1CC[NH2+]C1 212589291 630768457 /nfs/dbraw/zinc/76/84/57/630768457.db2.gz WORNUXNDFLBFLH-VIFPVBQESA-N 1 3 174.263 0.887 20 0 ACADHO CC[C@H](O)CN1CC[C@@H]([NH3+])[C@@H](C)C1 227074335 630855681 /nfs/dbraw/zinc/85/56/81/630855681.db2.gz WIWGCTXZOBQXRZ-LPEHRKFASA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@H](O)CN1CC[C@H]([NH3+])C[C@@H]1C 168956646 630857320 /nfs/dbraw/zinc/85/73/20/630857320.db2.gz JDLVFFBURWEGMT-GUBZILKMSA-N 1 3 186.299 0.569 20 0 ACADHO CC(C)[C@@H]([NH3+])CCN(C)C[C@@H](C)O 227735551 630859038 /nfs/dbraw/zinc/85/90/38/630859038.db2.gz IDYARNCCKNNMEK-ZJUUUORDSA-N 1 3 188.315 0.672 20 0 ACADHO CC[C@H](O)CN1CC[C@@H]([NH3+])C[C@@H]1C 227707842 630859259 /nfs/dbraw/zinc/85/92/59/630859259.db2.gz JDLVFFBURWEGMT-AEJSXWLSSA-N 1 3 186.299 0.569 20 0 ACADHO CC(C)[C@H]([NH3+])CCN(C)C[C@@H](C)O 227735558 630859443 /nfs/dbraw/zinc/85/94/43/630859443.db2.gz IDYARNCCKNNMEK-NXEZZACHSA-N 1 3 188.315 0.672 20 0 ACADHO CC[C@H](N)c1cn(CC[NH+](C)C)nn1 229936476 630873202 /nfs/dbraw/zinc/87/32/02/630873202.db2.gz OTZOLOGJKWWNNB-QMMMGPOBSA-N 1 3 197.286 0.250 20 0 ACADHO CC[C@@H](N)c1cn(CC[NH+](C)C)nn1 229936473 630875467 /nfs/dbraw/zinc/87/54/67/630875467.db2.gz OTZOLOGJKWWNNB-MRVPVSSYSA-N 1 3 197.286 0.250 20 0 ACADHO CC[C@H](O)CN(C)CC(C)(C)C[NH3+] 86638480 630880003 /nfs/dbraw/zinc/88/00/03/630880003.db2.gz JHCJVJHHLWJSQH-VIFPVBQESA-N 1 3 188.315 0.674 20 0 ACADHO CCO[C@H]1CCN(C[C@@H]2CC[NH2+]C2)C1 701720762 630886185 /nfs/dbraw/zinc/88/61/85/630886185.db2.gz XQSFLKPKYZKGAA-MNOVXSKESA-N 1 3 198.310 0.707 20 0 ACADHO CCO[C@H]1CCN(CCC[NH3+])C1 701669120 630886857 /nfs/dbraw/zinc/88/68/57/630886857.db2.gz XNLCUPBWBVIVMN-VIFPVBQESA-N 1 3 172.272 0.446 20 0 ACADHO CCO[C@H]1CCN(C[C@H]2CC[NH2+]C2)C1 701720763 630887280 /nfs/dbraw/zinc/88/72/80/630887280.db2.gz XQSFLKPKYZKGAA-QWRGUYRKSA-N 1 3 198.310 0.707 20 0 ACADHO CC[C@H](O)CN1CC[C@H]([NH3+])[C@H](C)C1 86886898 630891103 /nfs/dbraw/zinc/89/11/03/630891103.db2.gz WIWGCTXZOBQXRZ-UTLUCORTSA-N 1 3 186.299 0.426 20 0 ACADHO [NH3+]C1C[C@@H]2CCC[C@H](C1)N2CCO 923330044 630893735 /nfs/dbraw/zinc/89/37/35/630893735.db2.gz VSYDYLDNICRZIX-PBINXNQUSA-N 1 3 184.283 0.323 20 0 ACADHO C[C@@H](NC(CN)C[NH3+])c1ccncc1 923354103 630894116 /nfs/dbraw/zinc/89/41/16/630894116.db2.gz ITZQDLKCNNVKOY-MRVPVSSYSA-N 1 3 194.282 0.018 20 0 ACADHO C[C@H](NC(CN)C[NH3+])c1ccncc1 923354104 630894537 /nfs/dbraw/zinc/89/45/37/630894537.db2.gz ITZQDLKCNNVKOY-QMMMGPOBSA-N 1 3 194.282 0.018 20 0 ACADHO NCC(C[NH3+])NCC=C(Cl)Cl 923358409 630894825 /nfs/dbraw/zinc/89/48/25/630894825.db2.gz BBWUKMOOLYSEGR-UHFFFAOYSA-N 1 3 198.097 0.181 20 0 ACADHO CC[C@H](O)C[N@@H+]1C[C@@H]2CCC[C@@]2(N)C1 923398297 630895772 /nfs/dbraw/zinc/89/57/72/630895772.db2.gz KDUZYYFGWPGMPA-GARJFASQSA-N 1 3 198.310 0.571 20 0 ACADHO CC[C@H](O)C[N@H+]1C[C@@H]2CCC[C@@]2(N)C1 923398297 630895774 /nfs/dbraw/zinc/89/57/74/630895774.db2.gz KDUZYYFGWPGMPA-GARJFASQSA-N 1 3 198.310 0.571 20 0 ACADHO C[C@H](O)C[N@@H+]1C[C@@H]2CCC[C@]2(N)C1 923398032 630895835 /nfs/dbraw/zinc/89/58/35/630895835.db2.gz IVAWFWXHIOJBHJ-GUBZILKMSA-N 1 3 184.283 0.180 20 0 ACADHO C[C@H](O)C[N@H+]1C[C@@H]2CCC[C@]2(N)C1 923398032 630895839 /nfs/dbraw/zinc/89/58/39/630895839.db2.gz IVAWFWXHIOJBHJ-GUBZILKMSA-N 1 3 184.283 0.180 20 0 ACADHO CN(CCCF)[C@H]1C[C@H]([NH3+])C[C@@H]1O 923428990 630895975 /nfs/dbraw/zinc/89/59/75/630895975.db2.gz VQBOVBZXKJUXHR-CIUDSAMLSA-N 1 3 190.262 0.128 20 0 ACADHO C[C@@H](O)CN[C@@H](C[NH3+])C(C)(C)C 923367224 630896614 /nfs/dbraw/zinc/89/66/14/630896614.db2.gz DCIMQBQIJNABCA-SFYZADRCSA-N 1 3 174.288 0.330 20 0 ACADHO C[C@H](O)C[N@@H+]1C[C@H]2CCC[C@]2(N)C1 923398031 630896761 /nfs/dbraw/zinc/89/67/61/630896761.db2.gz IVAWFWXHIOJBHJ-AEJSXWLSSA-N 1 3 184.283 0.180 20 0 ACADHO C[C@H](O)C[N@H+]1C[C@H]2CCC[C@]2(N)C1 923398031 630896764 /nfs/dbraw/zinc/89/67/64/630896764.db2.gz IVAWFWXHIOJBHJ-AEJSXWLSSA-N 1 3 184.283 0.180 20 0 ACADHO CC[C@H](O)CN[C@@H]1CCCC[C@H]1[NH3+] 923383892 630896839 /nfs/dbraw/zinc/89/68/39/630896839.db2.gz NVGADUFECAEAJZ-IVZWLZJFSA-N 1 3 186.299 0.617 20 0 ACADHO CC[C@H](O)CN[C@H](C[NH3+])C(C)(C)C 923371288 630897050 /nfs/dbraw/zinc/89/70/50/630897050.db2.gz WYHWSXJKNNTOFY-DTWKUNHWSA-N 1 3 188.315 0.720 20 0 ACADHO CC[C@H](O)C[N@@H+]1C[C@H]2CCC[C@]2(N)C1 923398299 630897218 /nfs/dbraw/zinc/89/72/18/630897218.db2.gz KDUZYYFGWPGMPA-VWYCJHECSA-N 1 3 198.310 0.571 20 0 ACADHO CC[C@H](O)C[N@H+]1C[C@H]2CCC[C@]2(N)C1 923398299 630897223 /nfs/dbraw/zinc/89/72/23/630897223.db2.gz KDUZYYFGWPGMPA-VWYCJHECSA-N 1 3 198.310 0.571 20 0 ACADHO C[C@H](O)CN[C@H](C[NH3+])C(C)(C)C 923367223 630897248 /nfs/dbraw/zinc/89/72/48/630897248.db2.gz DCIMQBQIJNABCA-JGVFFNPUSA-N 1 3 174.288 0.330 20 0 ACADHO C[C@H](O)C[N@@H+]1C[C@@H]2CCC[C@@]2(N)C1 923398034 630897327 /nfs/dbraw/zinc/89/73/27/630897327.db2.gz IVAWFWXHIOJBHJ-LPEHRKFASA-N 1 3 184.283 0.180 20 0 ACADHO C[C@H](O)C[N@H+]1C[C@@H]2CCC[C@@]2(N)C1 923398034 630897330 /nfs/dbraw/zinc/89/73/30/630897330.db2.gz IVAWFWXHIOJBHJ-LPEHRKFASA-N 1 3 184.283 0.180 20 0 ACADHO C[C@H](O)CN[C@@H](C[NH3+])C(C)(C)C 923367225 630898532 /nfs/dbraw/zinc/89/85/32/630898532.db2.gz DCIMQBQIJNABCA-YUMQZZPRSA-N 1 3 174.288 0.330 20 0 ACADHO CC[C@H](O)C[N@@H+]1C[C@@H]2CCC[C@]2(N)C1 923398296 630897946 /nfs/dbraw/zinc/89/79/46/630897946.db2.gz KDUZYYFGWPGMPA-DCAQKATOSA-N 1 3 198.310 0.571 20 0 ACADHO CC[C@H](O)C[N@H+]1C[C@@H]2CCC[C@]2(N)C1 923398296 630897951 /nfs/dbraw/zinc/89/79/51/630897951.db2.gz KDUZYYFGWPGMPA-DCAQKATOSA-N 1 3 198.310 0.571 20 0 ACADHO C[C@H](O)C[N@@H+]1C[C@H]2CCC[C@@]2(N)C1 923398033 630897988 /nfs/dbraw/zinc/89/79/88/630897988.db2.gz IVAWFWXHIOJBHJ-IVZWLZJFSA-N 1 3 184.283 0.180 20 0 ACADHO C[C@H](O)C[N@H+]1C[C@H]2CCC[C@@]2(N)C1 923398033 630897992 /nfs/dbraw/zinc/89/79/92/630897992.db2.gz IVAWFWXHIOJBHJ-IVZWLZJFSA-N 1 3 184.283 0.180 20 0 ACADHO CC[C@H](O)C[N@@H+]1C[C@H]2CCC[C@@]2(N)C1 923398298 630898229 /nfs/dbraw/zinc/89/82/29/630898229.db2.gz KDUZYYFGWPGMPA-OUAUKWLOSA-N 1 3 198.310 0.571 20 0 ACADHO CC[C@H](O)C[N@H+]1C[C@H]2CCC[C@@]2(N)C1 923398298 630898233 /nfs/dbraw/zinc/89/82/33/630898233.db2.gz KDUZYYFGWPGMPA-OUAUKWLOSA-N 1 3 198.310 0.571 20 0 ACADHO C[C@@H](O)CN[C@H](C[NH3+])C(C)(C)C 923367222 630898242 /nfs/dbraw/zinc/89/82/42/630898242.db2.gz DCIMQBQIJNABCA-HTQZYQBOSA-N 1 3 174.288 0.330 20 0 ACADHO CC[C@H](O)CN[C@@H](C[NH3+])C(C)(C)C 923371289 630898316 /nfs/dbraw/zinc/89/83/16/630898316.db2.gz WYHWSXJKNNTOFY-IUCAKERBSA-N 1 3 188.315 0.720 20 0 ACADHO C[C@@H](O)CN[C@@H]1CCCC[C@H]1[NH3+] 923381945 630898566 /nfs/dbraw/zinc/89/85/66/630898566.db2.gz MPAVTOVXHPGDRC-IWSPIJDZSA-N 1 3 172.272 0.227 20 0 ACADHO C[C@@H]1OCC[C@@H]1CN1C[C@@H]([NH3+])[C@H](C)C1 923511759 630899501 /nfs/dbraw/zinc/89/95/01/630899501.db2.gz SNSUKAUOWIYBIQ-LMLFDSFASA-N 1 3 198.310 0.690 20 0 ACADHO C[C@@H]1CN(C[C@H]2CCO[C@@H]2C)C[C@H]1[NH3+] 923511758 630900631 /nfs/dbraw/zinc/90/06/31/630900631.db2.gz SNSUKAUOWIYBIQ-GWOFURMSSA-N 1 3 198.310 0.690 20 0 ACADHO C[C@H]1CCCN([C@@H](C)CNC(N)=[NH2+])C1 848987435 630955336 /nfs/dbraw/zinc/95/53/36/630955336.db2.gz XFDPJAHGPMOKCQ-IUCAKERBSA-N 1 3 198.314 0.590 20 0 ACADHO CC[C@@H](CNC(=[NH2+])NC)N1CCCC1 848986318 630955508 /nfs/dbraw/zinc/95/55/08/630955508.db2.gz BTKODNLNJVYWKH-VIFPVBQESA-N 1 3 198.314 0.605 20 0 ACADHO C[C@@H]1CCCN([C@H](C)CNC(N)=[NH2+])C1 848987436 630955924 /nfs/dbraw/zinc/95/59/24/630955924.db2.gz XFDPJAHGPMOKCQ-RKDXNWHRSA-N 1 3 198.314 0.590 20 0 ACADHO C[C@H]1CCCCN1[C@@H](C)CNC(N)=[NH2+] 848986911 630956127 /nfs/dbraw/zinc/95/61/27/630956127.db2.gz KSXLGWFCVLIBCO-IUCAKERBSA-N 1 3 198.314 0.732 20 0 ACADHO C[C@@H](CNC(N)=[NH2+])N1CCC[C@@H](C)C1 848987433 630956436 /nfs/dbraw/zinc/95/64/36/630956436.db2.gz XFDPJAHGPMOKCQ-BDAKNGLRSA-N 1 3 198.314 0.590 20 0 ACADHO C[C@H]1CCCN([C@H](C)CNC(N)=[NH2+])C1 848987434 630956606 /nfs/dbraw/zinc/95/66/06/630956606.db2.gz XFDPJAHGPMOKCQ-DTWKUNHWSA-N 1 3 198.314 0.590 20 0 ACADHO C[C@H]1CCCCN1[C@H](C)CNC(N)=[NH2+] 848986910 630956837 /nfs/dbraw/zinc/95/68/37/630956837.db2.gz KSXLGWFCVLIBCO-DTWKUNHWSA-N 1 3 198.314 0.732 20 0 ACADHO C[C@@H](CNC(N)=[NH2+])N1CCCC[C@H]1C 848986909 630956989 /nfs/dbraw/zinc/95/69/89/630956989.db2.gz KSXLGWFCVLIBCO-BDAKNGLRSA-N 1 3 198.314 0.732 20 0 ACADHO CC[C@H](CNC(=[NH2+])NC)N1CCCC1 848986317 630957154 /nfs/dbraw/zinc/95/71/54/630957154.db2.gz BTKODNLNJVYWKH-SECBINFHSA-N 1 3 198.314 0.605 20 0 ACADHO CCNC(=[NH2+])NCCN1CC[C@@H](C)C1 849004193 630957986 /nfs/dbraw/zinc/95/79/86/630957986.db2.gz GTUIBKLJNDXHKL-SECBINFHSA-N 1 3 198.314 0.462 20 0 ACADHO CNC(=[NH2+])NCCN1CC[C@@H](C)C1 849004226 630958651 /nfs/dbraw/zinc/95/86/51/630958651.db2.gz JAKMQDFGQIQJPI-MRVPVSSYSA-N 1 3 184.287 0.072 20 0 ACADHO CNC(=[NH2+])NCCN1CC[C@H](C)C1 849004227 630959370 /nfs/dbraw/zinc/95/93/70/630959370.db2.gz JAKMQDFGQIQJPI-QMMMGPOBSA-N 1 3 184.287 0.072 20 0 ACADHO CCCN1CCC[C@H]1CNC(=[NH2+])NC 849028058 630962476 /nfs/dbraw/zinc/96/24/76/630962476.db2.gz ZZHXODCROBSRHH-VIFPVBQESA-N 1 3 198.314 0.605 20 0 ACADHO CCC(CC)N[C@@H]1C[NH2+]CCOC1 925490591 630998368 /nfs/dbraw/zinc/99/83/68/630998368.db2.gz GFONDWGACYENDN-SNVBAGLBSA-N 1 3 186.299 0.753 20 0 ACADHO CCC(CC)N[C@H]1C[NH2+]CCOC1 925490588 630998531 /nfs/dbraw/zinc/99/85/31/630998531.db2.gz GFONDWGACYENDN-JTQLQIEISA-N 1 3 186.299 0.753 20 0 ACADHO C1CCC(CN[C@H]2C[NH2+]CCOC2)C1 925567353 631044058 /nfs/dbraw/zinc/04/40/58/631044058.db2.gz JMXFMRWTUFMDDH-NSHDSACASA-N 1 3 198.310 0.755 20 0 ACADHO C1CCC(CN[C@@H]2C[NH2+]CCOC2)C1 925567351 631044589 /nfs/dbraw/zinc/04/45/89/631044589.db2.gz JMXFMRWTUFMDDH-LLVKDONJSA-N 1 3 198.310 0.755 20 0 ACADHO CCCN1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 931276828 631121637 /nfs/dbraw/zinc/12/16/37/631121637.db2.gz IPBOKHVXUSJFAO-MYJAWHEDSA-N 1 3 168.284 0.888 20 0 ACADHO CC(C)N1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 931282561 631121590 /nfs/dbraw/zinc/12/15/90/631121590.db2.gz UWFGMBPMRAKHGK-MYJAWHEDSA-N 1 3 168.284 0.887 20 0 ACADHO CC[C@H](O)CN1CC[C@@H]([NH3+])[C@H](C)C1 251121429 631162401 /nfs/dbraw/zinc/16/24/01/631162401.db2.gz WIWGCTXZOBQXRZ-KXUCPTDWSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@H](O)CN1CC[C@H]([NH3+])[C@@H](C)C1 251121428 631162850 /nfs/dbraw/zinc/16/28/50/631162850.db2.gz WIWGCTXZOBQXRZ-GUBZILKMSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@@H]1CN(C[C@H](C)O)CC[C@H]1[NH3+] 251703403 631164295 /nfs/dbraw/zinc/16/42/95/631164295.db2.gz JBVZMUWQLMOLHD-IVZWLZJFSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@@H]1CN(C[C@@H](C)O)CC[C@H]1[NH3+] 251703407 631164634 /nfs/dbraw/zinc/16/46/34/631164634.db2.gz JBVZMUWQLMOLHD-OPRDCNLKSA-N 1 3 186.299 0.426 20 0 ACADHO CC[C@H]1CN(CCO)CC[C@H]1[NH3+] 251864184 631165126 /nfs/dbraw/zinc/16/51/26/631165126.db2.gz TWODBXYCJDKZRR-DTWKUNHWSA-N 1 3 172.272 0.038 20 0 ACADHO CC[C@H](O)CN1CC[C@H]([NH3+])C[C@H]1C 252686143 631166087 /nfs/dbraw/zinc/16/60/87/631166087.db2.gz JDLVFFBURWEGMT-UTLUCORTSA-N 1 3 186.299 0.569 20 0 ACADHO CC[C@H](O)CN1CC[C@@H]([NH3+])C[C@H]1C 252686142 631166664 /nfs/dbraw/zinc/16/66/64/631166664.db2.gz JDLVFFBURWEGMT-BBBLOLIVSA-N 1 3 186.299 0.569 20 0 ACADHO C[C@H]1C[C@H](CN2CCOCC2)CC[NH2+]1 235662331 524897410 /nfs/dbraw/zinc/89/74/10/524897410.db2.gz QQYSRWHWMNZILR-WDEREUQCSA-N 1 3 198.310 0.707 20 0 ACADHO C[C@@H]1C[NH+](CCCN)C[C@H]1C 86008502 524946675 /nfs/dbraw/zinc/94/66/75/524946675.db2.gz DPMZEXAHUKFJAL-RKDXNWHRSA-N 1 3 156.273 0.923 20 0 ACADHO CO[C@@H]1CCC[C@H]1NC[C@@H]1CC[NH2+]C1 62117133 1224171448 /nfs/dbraw/zinc/17/14/48/1224171448.db2.gz BZGFHDWMHUBZAV-GMTAPVOTSA-N 1 3 198.310 0.753 20 0 ACADHO C1CC(N[C@@H]2C[C@H]3CC[C@@H]2O3)CC[NH2+]1 87790446 1224181520 /nfs/dbraw/zinc/18/15/20/1224181520.db2.gz NERWHVIVAVHLRW-MXWKQRLJSA-N 1 3 196.294 0.648 20 0 ACADHO C1CC([NH2+][C@@H]2C[C@H]3CC[C@@H]2O3)CCN1 87790446 1224181521 /nfs/dbraw/zinc/18/15/21/1224181521.db2.gz NERWHVIVAVHLRW-MXWKQRLJSA-N 1 3 196.294 0.648 20 0 ACADHO C[NH2+]C[C@@H]1CCN([C@@H](C)[C@@H](C)O)C1 227484812 1224228206 /nfs/dbraw/zinc/22/82/06/1224228206.db2.gz OLFWYAXGDDGEHF-AEJSXWLSSA-N 1 3 186.299 0.297 20 0 ACADHO CC(C)[C@@H]([NH3+])CCN(C)C[C@H](C)O 232692902 1224235103 /nfs/dbraw/zinc/23/51/03/1224235103.db2.gz IDYARNCCKNNMEK-UWVGGRQHSA-N 1 3 188.315 0.672 20 0 ACADHO C[C@H](O)[C@@H](C)N1CC[C@@]2(CC[NH2+]C2)C1 306278507 1224250167 /nfs/dbraw/zinc/25/01/67/1224250167.db2.gz QMEYFBUIWWLDPK-OUAUKWLOSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](O)[C@@H](C)N1CC[C@]2(CC[NH2+]C2)C1 306278755 1224250319 /nfs/dbraw/zinc/25/03/19/1224250319.db2.gz QMEYFBUIWWLDPK-VWYCJHECSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@@]2(CC[NH2+]C2)C1 306278506 1224251223 /nfs/dbraw/zinc/25/12/23/1224251223.db2.gz QMEYFBUIWWLDPK-GARJFASQSA-N 1 3 198.310 0.441 20 0 ACADHO C[C@H](O)[C@H](C)N1CC[C@]2(CC[NH2+]C2)C1 306278505 1224251597 /nfs/dbraw/zinc/25/15/97/1224251597.db2.gz QMEYFBUIWWLDPK-DCAQKATOSA-N 1 3 198.310 0.441 20 0 ACADHO [NH3+]CCCCN[C@H]1CCn2ccnc21 382225879 1224322448 /nfs/dbraw/zinc/32/24/48/1224322448.db2.gz JCMCSWAOOLPZFI-VIFPVBQESA-N 1 3 194.282 0.656 20 0 ACADHO [NH3+]CCCCN[C@@H]1CCn2ccnc21 382225874 1224322625 /nfs/dbraw/zinc/32/26/25/1224322625.db2.gz JCMCSWAOOLPZFI-SECBINFHSA-N 1 3 194.282 0.656 20 0 ACADHO CN(CC1CC1)C[C@@]1(O)CCC[NH2+]C1 405198386 1224342984 /nfs/dbraw/zinc/34/29/84/1224342984.db2.gz QEGRYPIETWRWOC-LLVKDONJSA-N 1 3 198.310 0.443 20 0 ACADHO CC[N@H+](C[C@@]1(O)CCCNC1)C1CC1 405194942 1224343034 /nfs/dbraw/zinc/34/30/34/1224343034.db2.gz MIGCXIHTMOOOQE-LLVKDONJSA-N 1 3 198.310 0.585 20 0 ACADHO CC[N@@H+](C[C@@]1(O)CCCNC1)C1CC1 405194942 1224343046 /nfs/dbraw/zinc/34/30/46/1224343046.db2.gz MIGCXIHTMOOOQE-LLVKDONJSA-N 1 3 198.310 0.585 20 0 ACADHO CC[N@H+](C[C@]1(O)CCCNC1)C1CC1 405194943 1224343578 /nfs/dbraw/zinc/34/35/78/1224343578.db2.gz MIGCXIHTMOOOQE-NSHDSACASA-N 1 3 198.310 0.585 20 0 ACADHO CC[N@@H+](C[C@]1(O)CCCNC1)C1CC1 405194943 1224343587 /nfs/dbraw/zinc/34/35/87/1224343587.db2.gz MIGCXIHTMOOOQE-NSHDSACASA-N 1 3 198.310 0.585 20 0 ACADHO CN(CC1CC1)C[C@]1(O)CCC[NH2+]C1 405198387 1224343724 /nfs/dbraw/zinc/34/37/24/1224343724.db2.gz QEGRYPIETWRWOC-NSHDSACASA-N 1 3 198.310 0.443 20 0 ACADHO CC[C@@H](COC)NCC[C@H](C)[NH2+]C 1329022329 1224441697 /nfs/dbraw/zinc/44/16/97/1224441697.db2.gz AVSGDAMGKVLIJD-UWVGGRQHSA-N 1 3 188.315 0.999 20 0 ACADHO CC[C@H](COC)NCC[C@H](C)[NH2+]C 1329022330 1224441750 /nfs/dbraw/zinc/44/17/50/1224441750.db2.gz AVSGDAMGKVLIJD-VHSXEESVSA-N 1 3 188.315 0.999 20 0 ACADHO CC[C@@H](COC)NCC[C@@H](C)[NH2+]C 1329022332 1224441838 /nfs/dbraw/zinc/44/18/38/1224441838.db2.gz AVSGDAMGKVLIJD-ZJUUUORDSA-N 1 3 188.315 0.999 20 0 ACADHO CC[C@H](COC)NCC[C@@H](C)[NH2+]C 1329022322 1224442136 /nfs/dbraw/zinc/44/21/36/1224442136.db2.gz AVSGDAMGKVLIJD-NXEZZACHSA-N 1 3 188.315 0.999 20 0 ACADHO C[C@@H](Cn1cccn1)NCC1([NH3+])CC1 1334707914 1224460813 /nfs/dbraw/zinc/46/08/13/1224460813.db2.gz MVRIFKYFEUENHV-VIFPVBQESA-N 1 3 194.282 0.353 20 0 ACADHO C[C@H](Cn1cccn1)NCC1([NH3+])CC1 1334707913 1224460873 /nfs/dbraw/zinc/46/08/73/1224460873.db2.gz MVRIFKYFEUENHV-SECBINFHSA-N 1 3 194.282 0.353 20 0 ACADHO CCC[C@H](O)CN1C[C@H]2C[NH2+]C[C@@H]2C1 1559491947 1224487245 /nfs/dbraw/zinc/48/72/45/1224487245.db2.gz YIYOJICHFVQNFE-MXWKQRLJSA-N 1 3 198.310 0.299 20 0 ACADHO CCC[C@H](O)CN1C[C@@H]2C[NH2+]C[C@H]2C1 1559491946 1224487574 /nfs/dbraw/zinc/48/75/74/1224487574.db2.gz YIYOJICHFVQNFE-DCAQKATOSA-N 1 3 198.310 0.299 20 0 ACADHO CCC[C@H](O)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 1559491945 1224487782 /nfs/dbraw/zinc/48/77/82/1224487782.db2.gz YIYOJICHFVQNFE-AXFHLTTASA-N 1 3 198.310 0.299 20 0 ACADHO CCC[C@@H](O)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 1559491948 1224487977 /nfs/dbraw/zinc/48/79/77/1224487977.db2.gz YIYOJICHFVQNFE-OUAUKWLOSA-N 1 3 198.310 0.299 20 0 ACADHO Cn1cc([C@@H]2C[C@H]2CNCC[NH3+])cn1 1574224971 1224493194 /nfs/dbraw/zinc/49/31/94/1224493194.db2.gz ULDVRGJKMIMGQA-WCBMZHEXSA-N 1 3 194.282 0.072 20 0 ACADHO CS[C@H]1CC[C@H]1N[C@H]1C[C@@H]([NH3+])C1 1579367909 1224494674 /nfs/dbraw/zinc/49/46/74/1224494674.db2.gz SLOWZAXTKUDQMU-XAVMHZPKSA-N 1 3 186.324 0.960 20 0 ACADHO CS[C@@H]1CC[C@H]1N[C@H]1C[C@@H]([NH3+])C1 1579367904 1224494801 /nfs/dbraw/zinc/49/48/01/1224494801.db2.gz SLOWZAXTKUDQMU-BZNPZCIMSA-N 1 3 186.324 0.960 20 0 ACADHO CS[C@H]1CC[C@@H]1N[C@H]1C[C@@H]([NH3+])C1 1579367906 1224494871 /nfs/dbraw/zinc/49/48/71/1224494871.db2.gz SLOWZAXTKUDQMU-KZVJFYERSA-N 1 3 186.324 0.960 20 0 ACADHO CSC1CC(N[C@H]2C[C@H]([NH3+])C2)C1 1579366709 1224494905 /nfs/dbraw/zinc/49/49/05/1224494905.db2.gz BCWQAEWVCAXJDW-BGSMBAJZSA-N 1 3 186.324 0.960 20 0 ACADHO CSC1CC(N[C@H]2C[C@@H]([NH3+])C2)C1 1579366710 1224494951 /nfs/dbraw/zinc/49/49/51/1224494951.db2.gz BCWQAEWVCAXJDW-QPIHLSAKSA-N 1 3 186.324 0.960 20 0 ACADHO CS[C@@H]1CC[C@@H]1N[C@H]1C[C@@H]([NH3+])C1 1579367908 1224495091 /nfs/dbraw/zinc/49/50/91/1224495091.db2.gz SLOWZAXTKUDQMU-UYXSQOIJSA-N 1 3 186.324 0.960 20 0 ACADHO Nc1ccnc(N2CCC[C@H]([NH3+])C2)c1 306828735 527535284 /nfs/dbraw/zinc/53/52/84/527535284.db2.gz IWZYNIOHBZMIKA-VIFPVBQESA-N 1 3 192.266 0.591 20 0 ACADHO Nc1ccnc(N2CCC[C@@H]([NH3+])C2)c1 306828734 527535611 /nfs/dbraw/zinc/53/56/11/527535611.db2.gz IWZYNIOHBZMIKA-SECBINFHSA-N 1 3 192.266 0.591 20 0 ACADHO