smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCC1=C[C@@H]([NH3+])C[NH2+]C1 675076950 537793007 /nfs/dbraw/zinc/79/30/07/537793007.db2.gz HUUTXGVNARYNNQ-MRVPVSSYSA-N 2 1 138.214 0.419 10 30 ACEEMP C=CCC1=C[C@H]([NH3+])C[NH2+]C1 675076951 537795680 /nfs/dbraw/zinc/79/56/80/537795680.db2.gz HUUTXGVNARYNNQ-QMMMGPOBSA-N 2 1 138.214 0.419 10 30 ACEEMP CC#CCC1=C[C@@H]([NH3+])C[NH2+]C1 675077439 537797489 /nfs/dbraw/zinc/79/74/89/537797489.db2.gz FBIXULBWSIXXFP-SECBINFHSA-N 2 1 150.225 0.257 10 30 ACEEMP C=C(C)CC1=C[C@H]([NH3+])C[NH2+]C1 675077499 537797629 /nfs/dbraw/zinc/79/76/29/537797629.db2.gz FROPUXLNFSXUAB-VIFPVBQESA-N 2 1 152.241 0.810 10 30 ACEEMP C#CCCCC1=C[C@@H]([NH3+])C[NH2+]C1 675077359 537799410 /nfs/dbraw/zinc/79/94/10/537799410.db2.gz CXDBQWRMHGVRBV-SNVBAGLBSA-N 2 1 164.252 0.647 10 30 ACEEMP C=C(C)CC1=C[C@@H]([NH3+])C[NH2+]C1 675077497 537799787 /nfs/dbraw/zinc/79/97/87/537799787.db2.gz FROPUXLNFSXUAB-SECBINFHSA-N 2 1 152.241 0.810 10 30 ACEEMP CC#CCC1=C[C@H]([NH3+])C[NH2+]C1 675077449 537800653 /nfs/dbraw/zinc/80/06/53/537800653.db2.gz FBIXULBWSIXXFP-VIFPVBQESA-N 2 1 150.225 0.257 10 30 ACEEMP C#CCCCC1=C[C@H]([NH3+])C[NH2+]C1 675077358 537801003 /nfs/dbraw/zinc/80/10/03/537801003.db2.gz CXDBQWRMHGVRBV-JTQLQIEISA-N 2 1 164.252 0.647 10 30 ACEEMP C#CC1([NH3+])CC[NH+](CC)CC1 685946725 537818358 /nfs/dbraw/zinc/81/83/58/537818358.db2.gz BMZVEBFJABBUGI-UHFFFAOYSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CC1([NH3+])CC[NH+](C(C)C)CC1 685946746 537820640 /nfs/dbraw/zinc/82/06/40/537820640.db2.gz BQHDQDLFKGXDJS-UHFFFAOYSA-N 2 1 166.268 0.821 10 30 ACEEMP C#CCC[NH2+][C@H](C[NH3+])CCSC 125229196 571910277 /nfs/dbraw/zinc/91/02/77/571910277.db2.gz RQWPCROZUCDOBJ-VIFPVBQESA-N 2 1 186.324 0.680 10 30 ACEEMP C=CC[NH2+]CCN1CC[N@@H+](C)[C@@H](C)C1 82485230 572039797 /nfs/dbraw/zinc/03/97/97/572039797.db2.gz NPUCMXKBLXVIJT-NSHDSACASA-N 2 1 197.326 0.398 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@](C)([NH3+])C1 405815357 757221957 /nfs/dbraw/zinc/22/19/57/757221957.db2.gz ZDBPCMXVJUMTIU-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@@](C)([NH3+])C1 405815358 757233224 /nfs/dbraw/zinc/23/32/24/757233224.db2.gz ZDBPCMXVJUMTIU-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C#CCC[N@@H+]1CC[C@H](C[NH2+]C)C1 82419890 572026149 /nfs/dbraw/zinc/02/61/49/572026149.db2.gz RMGOXKMFDVVUGB-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C=CC[N@H+](CCO)C[C@@H]1C[NH2+]C[C@@H]1C 220162884 572128991 /nfs/dbraw/zinc/12/89/91/572128991.db2.gz WLOFHUGTYRPRPL-QWRGUYRKSA-N 2 1 198.310 0.322 10 30 ACEEMP C=C(C)C[NH2+][C@@]1(C[NH3+])CCOC[C@@H]1C 300954447 572140998 /nfs/dbraw/zinc/14/09/98/572140998.db2.gz FRPBIDBBZXSGCA-WDEREUQCSA-N 2 1 198.310 0.906 10 30 ACEEMP C=CC[N@H+](CCOC)C[C@H]1C[C@@H]([NH3+])C1 693547762 757389781 /nfs/dbraw/zinc/38/97/81/757389781.db2.gz RYJRJSDEXGSVMV-PHIMTYICSA-N 2 1 198.310 0.858 10 30 ACEEMP C=CC[N@H+](C)C[C@H]1C[C@@H]([NH3+])C1 693566227 757392406 /nfs/dbraw/zinc/39/24/06/757392406.db2.gz CXAMVPXZMLZOAE-DTORHVGOSA-N 2 1 154.257 0.842 10 30 ACEEMP C=C(C[NH2+]CC)C[N@@H+]1CC[C@@H](O)C1 231614840 572827866 /nfs/dbraw/zinc/82/78/66/572827866.db2.gz BOKYSILZMSVTBV-SNVBAGLBSA-N 2 1 184.283 0.219 10 30 ACEEMP C=C(C)[C@@H]([NH3+])[C@@H]1C[N@H+]2CCCN1CC2 307247288 572414615 /nfs/dbraw/zinc/41/46/15/572414615.db2.gz ZRXDQMRYNMXVTK-WDEREUQCSA-N 2 1 195.310 0.280 10 30 ACEEMP C=C(C)[C@@H]([NH3+])[C@@H]1C[N@@H+]2CCCN1CC2 307247288 572414617 /nfs/dbraw/zinc/41/46/17/572414617.db2.gz ZRXDQMRYNMXVTK-WDEREUQCSA-N 2 1 195.310 0.280 10 30 ACEEMP C#C[C@H](CC)[N@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 307273553 572417177 /nfs/dbraw/zinc/41/71/77/572417177.db2.gz WZRKVRAPAIDTTK-GRYCIOLGSA-N 2 1 192.306 0.940 10 30 ACEEMP C[N@H+]1CC[C@]2(CC[NH2+]C[C@H]2C#N)C1 250560966 572481404 /nfs/dbraw/zinc/48/14/04/572481404.db2.gz CLIKFVSUHFVECW-NXEZZACHSA-N 2 1 179.267 0.441 10 30 ACEEMP C#CCCC[N@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 306337583 572611819 /nfs/dbraw/zinc/61/18/19/572611819.db2.gz VGFOVMWPTWGDIG-RYUDHWBXSA-N 2 1 192.306 0.941 10 30 ACEEMP C=CC[N@H+]1C[C@@H](C)N(C)[C@H](C[NH3+])C1 251705384 572611913 /nfs/dbraw/zinc/61/19/13/572611913.db2.gz OLQKPPJVQOYRGW-NXEZZACHSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CC[N@@H+]1C[C@@H](C)N(C)[C@H](C[NH3+])C1 251705384 572611916 /nfs/dbraw/zinc/61/19/16/572611916.db2.gz OLQKPPJVQOYRGW-NXEZZACHSA-N 2 1 183.299 0.136 10 30 ACEEMP C[N@@H+]1CCC[C@@H]([NH2+]CC#CCO)CC1 717459828 573504791 /nfs/dbraw/zinc/50/47/91/573504791.db2.gz LNIFJMXCWYONRW-LLVKDONJSA-N 2 1 196.294 0.056 10 30 ACEEMP C[N@H+]1CCC[C@@H]([NH2+]CC#CCO)CC1 717459828 573504797 /nfs/dbraw/zinc/50/47/97/573504797.db2.gz LNIFJMXCWYONRW-LLVKDONJSA-N 2 1 196.294 0.056 10 30 ACEEMP C=C(C[NH2+]C)CN1CC[N@@H+](C)[C@H](C)C1 299967724 572915958 /nfs/dbraw/zinc/91/59/58/572915958.db2.gz YXZOWFMBOGBBJL-LLVKDONJSA-N 2 1 197.326 0.398 10 30 ACEEMP C#CC[N@H+](CC)C[C@H]1CO[C@H](C[NH3+])C1 713812401 572979644 /nfs/dbraw/zinc/97/96/44/572979644.db2.gz POOVEWXLGVVVMA-QWRGUYRKSA-N 2 1 196.294 0.305 10 30 ACEEMP CC(C)[N@H+]1CC[C@H]([C@@H]([NH3+])CS)C1 257955421 573139401 /nfs/dbraw/zinc/13/94/01/573139401.db2.gz ATJOJENWFUGIAP-IUCAKERBSA-N 2 1 188.340 0.974 10 30 ACEEMP C[N@@H+]1CC[C@@H]([NH3+])[C@H](CC#N)C1 258539191 573148161 /nfs/dbraw/zinc/14/81/61/573148161.db2.gz OGZLAUCYUCZFNX-HTQZYQBOSA-N 2 1 153.229 0.179 10 30 ACEEMP C[N@H+]1CC[C@@H]([NH3+])[C@H](CC#N)C1 258539191 573148167 /nfs/dbraw/zinc/14/81/67/573148167.db2.gz OGZLAUCYUCZFNX-HTQZYQBOSA-N 2 1 153.229 0.179 10 30 ACEEMP C=C[C@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 235530402 573192796 /nfs/dbraw/zinc/19/27/96/573192796.db2.gz FYKPKQOMFSTSME-IUCAKERBSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CCO[C@H](C)C[NH2+]C[C@@H]1CCC[NH2+]1 308518076 573220850 /nfs/dbraw/zinc/22/08/50/573220850.db2.gz GGYCZSPHMFDRLX-MNOVXSKESA-N 2 1 198.310 0.919 10 30 ACEEMP C[C@H](C[NH3+])C[NH2+][C@H]1CCC[C@H]1C#N 308321912 573249776 /nfs/dbraw/zinc/24/97/76/573249776.db2.gz BUBMVYBQXVWFSX-UTLUCORTSA-N 2 1 181.283 0.863 10 30 ACEEMP C[C@H](CC#N)[N@@H+](C)CCC[C@@H](O)C[NH3+] 308530954 573261165 /nfs/dbraw/zinc/26/11/65/573261165.db2.gz QODDITDZOITETD-NXEZZACHSA-N 2 1 199.298 0.320 10 30 ACEEMP C#CC[C@H](C)[NH2+]C[C@H](O)C[N@H+](C)CC 308530915 573261202 /nfs/dbraw/zinc/26/12/02/573261202.db2.gz QNJMELOCXQTACA-QWRGUYRKSA-N 2 1 198.310 0.300 10 30 ACEEMP C[NH2+]CC#C[C@@H]1CC[N@H+](C(C)C)C1 258280034 573288417 /nfs/dbraw/zinc/28/84/17/573288417.db2.gz SNLLVCQIBHNBBB-LLVKDONJSA-N 2 1 180.295 0.940 10 30 ACEEMP CC[N@H+]1CC[C@H]([C@@H]([NH3+])CS)C1 257995439 573296693 /nfs/dbraw/zinc/29/66/93/573296693.db2.gz DLMCYWJXHVFELL-YUMQZZPRSA-N 2 1 174.313 0.585 10 30 ACEEMP C[N@H+]1CCCC[C@H]1CC#CC[NH3+] 258001087 573314374 /nfs/dbraw/zinc/31/43/74/573314374.db2.gz ALQCRUYSSXCTJM-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C[C@@H](C#N)OCC[N@H+]1CC[C@H](C[NH3+])C1 308549262 573328120 /nfs/dbraw/zinc/32/81/20/573328120.db2.gz PFMYLVAOBAZBSP-VHSXEESVSA-N 2 1 197.282 0.196 10 30 ACEEMP C[C@H](C#N)OCC[N@H+]1CC[C@@H](C[NH3+])C1 308549265 573328392 /nfs/dbraw/zinc/32/83/92/573328392.db2.gz PFMYLVAOBAZBSP-ZJUUUORDSA-N 2 1 197.282 0.196 10 30 ACEEMP CC[N@H+]1CC[C@H](CC#CC[NH2+]C)C1 258290446 573343776 /nfs/dbraw/zinc/34/37/76/573343776.db2.gz TYUXSSUYAXVICW-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#CC[N@@H+]1CC[C@H]([NH3+])[C@H](C)[C@H]1C 86304046 573352209 /nfs/dbraw/zinc/35/22/09/573352209.db2.gz WRSUNMBCZIQXNY-BBBLOLIVSA-N 2 1 166.268 0.677 10 30 ACEEMP N#Cc1ccc(C[NH2+]CCC[NH3+])o1 135559474 573359524 /nfs/dbraw/zinc/35/95/24/573359524.db2.gz DBEQPRVUGIFUKR-UHFFFAOYSA-N 2 1 179.223 0.590 10 30 ACEEMP C[C@H](C#N)C[NH2+][C@H]1CC[C@H]([NH3+])C1 86400346 573405145 /nfs/dbraw/zinc/40/51/45/573405145.db2.gz GRVQDTSRXIPOJY-VGMNWLOBSA-N 2 1 167.256 0.615 10 30 ACEEMP CC[N@H+]1CC[C@@H]([C@H](C[NH3+])CS)C1 258334501 573416192 /nfs/dbraw/zinc/41/61/92/573416192.db2.gz YUUNJSGLOCCIAJ-RKDXNWHRSA-N 2 1 188.340 0.833 10 30 ACEEMP CC[N@H+]1CC[C@H]([C@@H](C[NH3+])CS)C1 258334499 573416290 /nfs/dbraw/zinc/41/62/90/573416290.db2.gz YUUNJSGLOCCIAJ-IUCAKERBSA-N 2 1 188.340 0.833 10 30 ACEEMP CO[C@]1(C)CC[N@@H+](CC#CC[NH3+])C1 717425946 573440689 /nfs/dbraw/zinc/44/06/89/573440689.db2.gz CYGQQNPRJUQPGC-SNVBAGLBSA-N 2 1 182.267 0.059 10 30 ACEEMP CCO[C@H]1CC[N@@H+](CC#CC[NH3+])C1 717425907 573443230 /nfs/dbraw/zinc/44/32/30/573443230.db2.gz CHDOYUVJGNOVEG-JTQLQIEISA-N 2 1 182.267 0.059 10 30 ACEEMP C=C(C[NH3+])C[C@H]1CCC[N@@H+]1C 258359191 573454562 /nfs/dbraw/zinc/45/45/62/573454562.db2.gz ZBQQFKSZRULEFN-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP CO[C@H](C)C[N@@H+](CC#CC[NH3+])C(C)C 717438616 573459455 /nfs/dbraw/zinc/45/94/55/573459455.db2.gz ZYUZFEJNMIUGDA-LLVKDONJSA-N 2 1 198.310 0.694 10 30 ACEEMP CC[C@@H]1C[N@@H+](CC#CC[NH3+])CCS1 717441788 573464993 /nfs/dbraw/zinc/46/49/93/573464993.db2.gz DYDGPONNHUTHHC-SNVBAGLBSA-N 2 1 198.335 0.776 10 30 ACEEMP C#C[C@@H]1[NH2+]CCC[C@@H]1[C@H]1CC[NH2+]1 687769856 571991270 /nfs/dbraw/zinc/99/12/70/571991270.db2.gz HIMMUSWOTCJYMM-LPEHRKFASA-N 2 1 164.252 0.350 10 30 ACEEMP C#CC[N@H+](C)CC[C@H]([NH3+])C1CC1 130134887 573479155 /nfs/dbraw/zinc/47/91/55/573479155.db2.gz VABWFCMSSGEWGT-JTQLQIEISA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+](C)CC[C@H]([NH3+])C1CC1 130134887 573479163 /nfs/dbraw/zinc/47/91/63/573479163.db2.gz VABWFCMSSGEWGT-JTQLQIEISA-N 2 1 166.268 0.679 10 30 ACEEMP C[NH+](C)CC[C@@H]1CCC[C@@]1([NH3+])C#N 86532031 573481769 /nfs/dbraw/zinc/48/17/69/573481769.db2.gz GHRBRRPTBJUTHU-VHSXEESVSA-N 2 1 181.283 0.959 10 30 ACEEMP C=CC[N@H+](CCO)CCC(C)(C)[NH3+] 220149904 572111778 /nfs/dbraw/zinc/11/17/78/572111778.db2.gz HAYBCNQWYKSSRB-UHFFFAOYSA-N 2 1 186.299 0.594 10 30 ACEEMP CCO[C@H]1CCC[N@@H+](CC#CC[NH3+])C1 717457795 573498271 /nfs/dbraw/zinc/49/82/71/573498271.db2.gz ZEFHNRDROVRKBP-NSHDSACASA-N 2 1 196.294 0.449 10 30 ACEEMP C#CC[N@@H+](CC1CC1)C[C@@H](C)C[NH3+] 130246243 573499173 /nfs/dbraw/zinc/49/91/73/573499173.db2.gz KSSQPQFOWPLXQT-JTQLQIEISA-N 2 1 180.295 0.926 10 30 ACEEMP C#CC[NH2+][C@@H](C[NH3+])CC(C)(C)C 83758831 572396202 /nfs/dbraw/zinc/39/62/02/572396202.db2.gz HWZZOFMQUUTSFA-SECBINFHSA-N 2 1 168.284 0.973 10 30 ACEEMP C#CC[NH2+][C@](C)(C[NH3+])CC(C)C 83758854 572396277 /nfs/dbraw/zinc/39/62/77/572396277.db2.gz DZGMUBUQOIFDIA-JTQLQIEISA-N 2 1 168.284 0.973 10 30 ACEEMP C#CC[N@@H+](C)CC[C@@H]1CCC[NH2+]C1 130297809 573512101 /nfs/dbraw/zinc/51/21/01/573512101.db2.gz CZBBFEIMDNBBMC-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#CC[N@H+](CC)C[C@H]1CC[C@H](C[NH3+])O1 130384307 573513916 /nfs/dbraw/zinc/51/39/16/573513916.db2.gz XIDJAKOTJYMBPX-GHMZBOCLSA-N 2 1 196.294 0.448 10 30 ACEEMP C=C(C[NH3+])CN1CCC[N@H+](CC)CC1 307860705 572663310 /nfs/dbraw/zinc/66/33/10/572663310.db2.gz KRPSKWISBXIVTP-UHFFFAOYSA-N 2 1 197.326 0.529 10 30 ACEEMP C#CC[N@@H+](CC)CC[C@H](C)C[NH3+] 130412751 573531632 /nfs/dbraw/zinc/53/16/32/573531632.db2.gz GDPQEEUDVFTGLF-JTQLQIEISA-N 2 1 168.284 0.926 10 30 ACEEMP C#C[C@H](C)[NH2+][C@]1(C[NH3+])C[C@H](C)[C@@H]1C 306557792 572700503 /nfs/dbraw/zinc/70/05/03/572700503.db2.gz JJJLSNGWWYPUGK-NAKRPEOUSA-N 2 1 180.295 0.971 10 30 ACEEMP CSCCC[N@@H+](C)CC#CC[NH3+] 717471213 573536641 /nfs/dbraw/zinc/53/66/41/573536641.db2.gz ABDGAJCRTXZUOK-UHFFFAOYSA-N 2 1 186.324 0.633 10 30 ACEEMP C=C(CC[NH3+])[C@@H]1CCC[N@@H+]1C 258056634 573541691 /nfs/dbraw/zinc/54/16/91/573541691.db2.gz DMBHPUONNLBJBF-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP CC[C@H]1C[C@@H]([N@@H+](C)CC#CC[NH3+])CO1 717478269 573549291 /nfs/dbraw/zinc/54/92/91/573549291.db2.gz LQEOXGAEMMPOBM-MNOVXSKESA-N 2 1 196.294 0.448 10 30 ACEEMP C=CC[NH2+][C@@]1(C[NH3+])CC[C@@H]1C 307716774 572777061 /nfs/dbraw/zinc/77/70/61/572777061.db2.gz LKAUBXARCMKRBH-DTWKUNHWSA-N 2 1 154.257 0.889 10 30 ACEEMP C#CC[N@@H+](CC)CC[C@@H]1C[NH2+]CCO1 130375815 573559749 /nfs/dbraw/zinc/55/97/49/573559749.db2.gz WNQIHHIINNFWHV-LLVKDONJSA-N 2 1 196.294 0.320 10 30 ACEEMP C#CC[N@H+](CC)CC1(C[NH3+])CC1 130377132 573559871 /nfs/dbraw/zinc/55/98/71/573559871.db2.gz UXKPLAQWIFDDFN-UHFFFAOYSA-N 2 1 166.268 0.680 10 30 ACEEMP C=C(C[NH2+]CC)C[N@H+]1CC[C@@H](O)C1 231614840 572827869 /nfs/dbraw/zinc/82/78/69/572827869.db2.gz BOKYSILZMSVTBV-SNVBAGLBSA-N 2 1 184.283 0.219 10 30 ACEEMP C#CC[N@H+](CC)C[C@@H](C)C[NH3+] 130365539 573563736 /nfs/dbraw/zinc/56/37/36/573563736.db2.gz FFPKOLQQYXYQOD-VIFPVBQESA-N 2 1 154.257 0.536 10 30 ACEEMP CC[N@@H+](CC#CC[NH3+])C1CCOCC1 717486304 573563785 /nfs/dbraw/zinc/56/37/85/573563785.db2.gz SXLLJCICDIBQNF-UHFFFAOYSA-N 2 1 196.294 0.449 10 30 ACEEMP C#CC[N@H+](C/C=C/C[NH3+])CC1CC1 308178621 572903848 /nfs/dbraw/zinc/90/38/48/572903848.db2.gz BRFRTDNWFYCTPL-ONEGZZNKSA-N 2 1 178.279 0.847 10 30 ACEEMP C#CC[NH2+]C(CN)(C1CC1)C1CC1 308195020 572926109 /nfs/dbraw/zinc/92/61/09/572926109.db2.gz MABIOPANAAVEMR-UHFFFAOYSA-N 2 1 178.279 0.727 10 30 ACEEMP C#CC[NH2+]C(C[NH3+])(C1CC1)C1CC1 308195020 572926111 /nfs/dbraw/zinc/92/61/11/572926111.db2.gz MABIOPANAAVEMR-UHFFFAOYSA-N 2 1 178.279 0.727 10 30 ACEEMP CC(C)(S)C[NH2+]CC[NH3+] 104588566 573047452 /nfs/dbraw/zinc/04/74/52/573047452.db2.gz VZVPKNGCWUMSGB-UHFFFAOYSA-N 2 1 148.275 0.243 10 30 ACEEMP C#CC[N@H+](C)CC1(OC)CC[NH2+]CC1 308492099 573081222 /nfs/dbraw/zinc/08/12/22/573081222.db2.gz RIBKMAGZDCOILY-UHFFFAOYSA-N 2 1 196.294 0.320 10 30 ACEEMP C[NH2+]CC#C[C@H]1CC[N@@H+](C)C1 258232460 573103004 /nfs/dbraw/zinc/10/30/04/573103004.db2.gz PMZDTDCCXKJPPY-VIFPVBQESA-N 2 1 152.241 0.161 10 30 ACEEMP CC(C)([NH3+])C[C@](C)([NH3+])C=O 104648301 573122387 /nfs/dbraw/zinc/12/23/87/573122387.db2.gz SAINFVUIOSHFBS-ZETCQYMHSA-N 2 1 144.218 0.030 10 30 ACEEMP C[N@@H+]1CC[C@H]([NH3+])[C@H](CC#N)C1 258539198 573151074 /nfs/dbraw/zinc/15/10/74/573151074.db2.gz OGZLAUCYUCZFNX-SFYZADRCSA-N 2 1 153.229 0.179 10 30 ACEEMP C[N@H+]1CC[C@H]([NH3+])[C@H](CC#N)C1 258539198 573151079 /nfs/dbraw/zinc/15/10/79/573151079.db2.gz OGZLAUCYUCZFNX-SFYZADRCSA-N 2 1 153.229 0.179 10 30 ACEEMP C=C[C@@H](C)[NH+]1CC(C[NH3+])C1 642854165 573158616 /nfs/dbraw/zinc/15/86/16/573158616.db2.gz WIOAXKYWPVVUPU-SSDOTTSWSA-N 2 1 140.230 0.451 10 30 ACEEMP C=CC[N@@H+]1CCC[C@](C[NH3+])(N(C)C)C1 259358943 573183450 /nfs/dbraw/zinc/18/34/50/573183450.db2.gz OWCFXORNYVVOJE-LLVKDONJSA-N 2 1 197.326 0.527 10 30 ACEEMP C=C[C@H](C)[NH2+]C[C@H]1CCC[NH2+]1 235515982 573168961 /nfs/dbraw/zinc/16/89/61/573168961.db2.gz FYKPKQOMFSTSME-DTWKUNHWSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CCO[C@@H](C)C[NH2+]C[C@@H]1CCC[NH2+]1 308518077 573222494 /nfs/dbraw/zinc/22/24/94/573222494.db2.gz GGYCZSPHMFDRLX-QWRGUYRKSA-N 2 1 198.310 0.919 10 30 ACEEMP C[N@H+]1CC[C@@H]([C@H](S)C[NH3+])C1 259050285 573250428 /nfs/dbraw/zinc/25/04/28/573250428.db2.gz ARVDMROZNRLEPE-RNFRBKRXSA-N 2 1 160.286 0.195 10 30 ACEEMP C=C(C[NH2+]C)[C@H]1CC[N@@H+](C)C1 258294462 573361427 /nfs/dbraw/zinc/36/14/27/573361427.db2.gz UEWPYKADRNOFLW-VIFPVBQESA-N 2 1 154.257 0.714 10 30 ACEEMP C=C(C[NH3+])CN1CC[N@H+](C)C[C@@H]1C 235573746 573369802 /nfs/dbraw/zinc/36/98/02/573369802.db2.gz PIAXJVYXHXKDCU-JTQLQIEISA-N 2 1 183.299 0.137 10 30 ACEEMP N#CCC[NH2+][C@H]1CCC[C@@H]([NH3+])C1 86402491 573410394 /nfs/dbraw/zinc/41/03/94/573410394.db2.gz KLPUPVYYKBQHKX-BDAKNGLRSA-N 2 1 167.256 0.760 10 30 ACEEMP CC[N@H+]1CC[C@H]([C@H](C[NH3+])CS)C1 258334496 573417807 /nfs/dbraw/zinc/41/78/07/573417807.db2.gz YUUNJSGLOCCIAJ-DTWKUNHWSA-N 2 1 188.340 0.833 10 30 ACEEMP CC[N@H+]1CC[C@@H]([C@@H](C[NH3+])CS)C1 258334493 573417877 /nfs/dbraw/zinc/41/78/77/573417877.db2.gz YUUNJSGLOCCIAJ-BDAKNGLRSA-N 2 1 188.340 0.833 10 30 ACEEMP C#CC[N@@H+]1CCC[C@H](CC[NH3+])C1 69724196 573430528 /nfs/dbraw/zinc/43/05/28/573430528.db2.gz DHFGAXROPGNXFK-SNVBAGLBSA-N 2 1 166.268 0.680 10 30 ACEEMP CO[C@@H]1CC[C@H](C)[N@@H+](CC#CC[NH3+])C1 717426208 573442352 /nfs/dbraw/zinc/44/23/52/573442352.db2.gz GJEGVCQXKWRIGB-WDEREUQCSA-N 2 1 196.294 0.448 10 30 ACEEMP CO[C@H]1CCC[C@@H]1[N@@H+](C)CC#CC[NH3+] 717426958 573454028 /nfs/dbraw/zinc/45/40/28/573454028.db2.gz NZBBNXBDSDAGBD-QWRGUYRKSA-N 2 1 196.294 0.448 10 30 ACEEMP CO[C@@H]1CCC[C@@H]1[N@@H+](C)CC#CC[NH3+] 717426962 573458454 /nfs/dbraw/zinc/45/84/54/573458454.db2.gz NZBBNXBDSDAGBD-WDEREUQCSA-N 2 1 196.294 0.448 10 30 ACEEMP CO[C@@H]1CCC[C@H]1[N@@H+](C)CC#CC[NH3+] 717426955 573458580 /nfs/dbraw/zinc/45/85/80/573458580.db2.gz NZBBNXBDSDAGBD-GHMZBOCLSA-N 2 1 196.294 0.448 10 30 ACEEMP CO[C@@H](C)C[N@@H+](CC#CC[NH3+])C(C)C 717438618 573459669 /nfs/dbraw/zinc/45/96/69/573459669.db2.gz ZYUZFEJNMIUGDA-NSHDSACASA-N 2 1 198.310 0.694 10 30 ACEEMP C[N@@H+](CC#CC[NH3+])C1CCOCC1 717438614 573460301 /nfs/dbraw/zinc/46/03/01/573460301.db2.gz ZWRDQHHFVCZFLY-UHFFFAOYSA-N 2 1 182.267 0.059 10 30 ACEEMP C[C@@H]1C[N@@H+](CC#CC[NH3+])[C@@H](C)[C@H]1C 717442277 573467407 /nfs/dbraw/zinc/46/74/07/573467407.db2.gz KYAKPQBINNCWLR-VWYCJHECSA-N 2 1 180.295 0.925 10 30 ACEEMP CC[C@H]1C[N@@H+](CC#CC[NH3+])CCS1 717441787 573467569 /nfs/dbraw/zinc/46/75/69/573467569.db2.gz DYDGPONNHUTHHC-JTQLQIEISA-N 2 1 198.335 0.776 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCC[C@@H]1C[C@@H](C)O 308593001 573472741 /nfs/dbraw/zinc/47/27/41/573472741.db2.gz PZMGDZIENNSRQL-GHMZBOCLSA-N 2 1 198.310 0.737 10 30 ACEEMP C[NH+](C)CC[C@H]1CCC[C@]1([NH3+])C#N 86532029 573483867 /nfs/dbraw/zinc/48/38/67/573483867.db2.gz GHRBRRPTBJUTHU-ZJUUUORDSA-N 2 1 181.283 0.959 10 30 ACEEMP C[C@@H]1O[C@H](C)C[C@H]1[N@@H+](C)CC#CC[NH3+] 717457689 573495715 /nfs/dbraw/zinc/49/57/15/573495715.db2.gz YDKOWUOJICRBJH-OUAUKWLOSA-N 2 1 196.294 0.446 10 30 ACEEMP C=CCCC[N@H+](C)CC#CC[NH3+] 717457135 573495975 /nfs/dbraw/zinc/49/59/75/573495975.db2.gz OFNVOVYVVIODTH-UHFFFAOYSA-N 2 1 166.268 0.847 10 30 ACEEMP C=C(C[NH3+])C[N@H+](C)C[C@@H](C)COC 308397800 573502875 /nfs/dbraw/zinc/50/28/75/573502875.db2.gz GFOQETNFNHURGQ-SNVBAGLBSA-N 2 1 186.299 0.716 10 30 ACEEMP C=C(C[NH3+])C[N@H+](C)C[C@H](C)COC 308397799 573503173 /nfs/dbraw/zinc/50/31/73/573503173.db2.gz GFOQETNFNHURGQ-JTQLQIEISA-N 2 1 186.299 0.716 10 30 ACEEMP CO[C@@H]1CCC[N@@H+](CC#CC[NH3+])CC1 717458949 573504909 /nfs/dbraw/zinc/50/49/09/573504909.db2.gz GCABLKPDRMQALU-LLVKDONJSA-N 2 1 196.294 0.449 10 30 ACEEMP C[N@@H+]1CCC[C@H]([NH2+]CC#CCO)CC1 717459830 573506781 /nfs/dbraw/zinc/50/67/81/573506781.db2.gz LNIFJMXCWYONRW-NSHDSACASA-N 2 1 196.294 0.056 10 30 ACEEMP C[N@H+]1CCC[C@H]([NH2+]CC#CCO)CC1 717459830 573506785 /nfs/dbraw/zinc/50/67/85/573506785.db2.gz LNIFJMXCWYONRW-NSHDSACASA-N 2 1 196.294 0.056 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1COC[C@H]1[NH2+]CC 130285251 573508029 /nfs/dbraw/zinc/50/80/29/573508029.db2.gz IICCFPIGXAXIAP-GHMZBOCLSA-N 2 1 196.294 0.176 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1COC[C@H]1[NH2+]CC 130285251 573508034 /nfs/dbraw/zinc/50/80/34/573508034.db2.gz IICCFPIGXAXIAP-GHMZBOCLSA-N 2 1 196.294 0.176 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CCC[C@@H]1C[NH3+] 130307928 573542125 /nfs/dbraw/zinc/54/21/25/573542125.db2.gz HQQYITLDUWDZPU-MNOVXSKESA-N 2 1 180.295 0.926 10 30 ACEEMP C[NH2+]C1=CC[C@](C=O)([NH2+]C)C=C1 223157206 573556428 /nfs/dbraw/zinc/55/64/28/573556428.db2.gz YDFUFIJIHDKWMU-SECBINFHSA-N 2 1 166.224 0.207 10 30 ACEEMP C#CC[N@H+](C)CC[C@@H](C)C[NH3+] 130346054 573555746 /nfs/dbraw/zinc/55/57/46/573555746.db2.gz UMCCIGMPPDYAME-SECBINFHSA-N 2 1 154.257 0.536 10 30 ACEEMP [NH3+]CC#CC[N@H+]1CCCC2(CC2)C1 717486480 573567669 /nfs/dbraw/zinc/56/76/69/573567669.db2.gz VMBCXGVIVKBIID-UHFFFAOYSA-N 2 1 178.279 0.825 10 30 ACEEMP C[N@@H+](CC#CC[NH3+])C[C@H]1CCCS1 717486689 573567115 /nfs/dbraw/zinc/56/71/15/573567115.db2.gz YHYDCSITNWBDDL-SNVBAGLBSA-N 2 1 198.335 0.776 10 30 ACEEMP C[N@H+]1CC[C@@H](CC[NH2+]CCS)C1 258808588 573588812 /nfs/dbraw/zinc/58/88/12/573588812.db2.gz FADFBOMVSHAYLJ-SECBINFHSA-N 2 1 188.340 0.848 10 30 ACEEMP C[N@H+]1CC[C@@H]([C@@H](C[NH3+])CS)C1 258070143 573613052 /nfs/dbraw/zinc/61/30/52/573613052.db2.gz IQLXDXOLNAOZOH-SFYZADRCSA-N 2 1 174.313 0.443 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])C(C)C 83759586 573622257 /nfs/dbraw/zinc/62/22/57/573622257.db2.gz FMXOUMSZEWRWBY-QMMMGPOBSA-N 2 1 142.246 0.745 10 30 ACEEMP C[NH2+][C@H](CS)[C@@H]1CC[N@@H+](C)C1 259151721 573652097 /nfs/dbraw/zinc/65/20/97/573652097.db2.gz NAIHRVHUJOKIPN-HTQZYQBOSA-N 2 1 174.313 0.456 10 30 ACEEMP C[NH2+][C@@H](CS)[C@@H]1CC[N@@H+](C)C1 259151730 573654927 /nfs/dbraw/zinc/65/49/27/573654927.db2.gz NAIHRVHUJOKIPN-SFYZADRCSA-N 2 1 174.313 0.456 10 30 ACEEMP C=C[C@H](CO)[NH2+][C@@H]1CC[NH2+][C@H](C)C1 717520790 573659121 /nfs/dbraw/zinc/65/91/21/573659121.db2.gz HAMWCVMOJGLRHK-OPRDCNLKSA-N 2 1 184.283 0.263 10 30 ACEEMP C=C[C@H](CO)[NH2+][C@H]1CC[NH2+][C@@H](C)C1 717520786 573662672 /nfs/dbraw/zinc/66/26/72/573662672.db2.gz HAMWCVMOJGLRHK-AEJSXWLSSA-N 2 1 184.283 0.263 10 30 ACEEMP C#CC[NH2+]C[C@@H](C(=[NH2+])NO)C1CC1 397333011 573668350 /nfs/dbraw/zinc/66/83/50/573668350.db2.gz AFVYDACOUQOISP-MRVPVSSYSA-N 2 1 181.239 0.191 10 30 ACEEMP C[C@H]1C[N@@H+](CCCC#N)CC[C@@H]1[NH3+] 86886851 573676125 /nfs/dbraw/zinc/67/61/25/573676125.db2.gz WCZGCHUQSXIGDX-UWVGGRQHSA-N 2 1 181.283 0.959 10 30 ACEEMP C[C@@H]1C[N@@H+](CCCC#N)CC[C@@H]1[NH3+] 86886846 573678581 /nfs/dbraw/zinc/67/85/81/573678581.db2.gz WCZGCHUQSXIGDX-ZJUUUORDSA-N 2 1 181.283 0.959 10 30 ACEEMP C=C(C[NH3+])[C@@H]1CCC[N@H+](C)C1 258092704 573685946 /nfs/dbraw/zinc/68/59/46/573685946.db2.gz GOTRYPZPWYYOPO-SECBINFHSA-N 2 1 154.257 0.843 10 30 ACEEMP C=C[C@@H](CO)[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 717534603 573692117 /nfs/dbraw/zinc/69/21/17/573692117.db2.gz QLEMTIPTVNHFIW-GKDVJIACSA-N 2 1 196.294 0.406 10 30 ACEEMP CC[N@H+]1CCCC[C@@H]1C#CC[NH3+] 258094993 573710687 /nfs/dbraw/zinc/71/06/87/573710687.db2.gz GSJDUKRDKCKKLU-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP CC[N@H+]1CC[C@@H](C#CC[NH2+]C)C1 258104741 573723401 /nfs/dbraw/zinc/72/34/01/573723401.db2.gz HGXSIXBXJPCIFZ-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@@H+](C)[C@@H]1CC[C@@H]1C[NH2+]CC 130889686 573723494 /nfs/dbraw/zinc/72/34/94/573723494.db2.gz RWGRTSGFRCHKSR-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)[C@@H]1CC[C@@H]1C[NH2+]CC 130889686 573723500 /nfs/dbraw/zinc/72/35/00/573723500.db2.gz RWGRTSGFRCHKSR-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@@H+](C)[C@@H]1CC[C@H]1C[NH2+]CC 130889495 573723550 /nfs/dbraw/zinc/72/35/50/573723550.db2.gz RWGRTSGFRCHKSR-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)[C@@H]1CC[C@H]1C[NH2+]CC 130889495 573723556 /nfs/dbraw/zinc/72/35/56/573723556.db2.gz RWGRTSGFRCHKSR-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)[C@H](C)CCC[NH2+]C 130887887 573723769 /nfs/dbraw/zinc/72/37/69/573723769.db2.gz NHUDYFZXQCKGSX-SNVBAGLBSA-N 2 1 168.284 0.940 10 30 ACEEMP C#CC[N@H+](CC)[C@@H](C)CC[NH3+] 130911681 573727874 /nfs/dbraw/zinc/72/78/74/573727874.db2.gz DINGWQAHZXUFFY-VIFPVBQESA-N 2 1 154.257 0.679 10 30 ACEEMP C=C(C[NH3+])C[C@H]1CC[N@H+](C)C1 258109292 573728274 /nfs/dbraw/zinc/72/82/74/573728274.db2.gz HQRKUTSKJWEUBA-SECBINFHSA-N 2 1 154.257 0.843 10 30 ACEEMP C[C@@H]1C[C@@H](C[NH3+])C[N@H+]1CCCC#N 126955049 573730707 /nfs/dbraw/zinc/73/07/07/573730707.db2.gz LQUJQXNUDQOMQE-ZJUUUORDSA-N 2 1 181.283 0.959 10 30 ACEEMP C#CC[N@H+](CC)[C@H](C)CC[NH2+]C 130905178 573730990 /nfs/dbraw/zinc/73/09/90/573730990.db2.gz VPCVNXKWGPZZEC-SNVBAGLBSA-N 2 1 168.284 0.940 10 30 ACEEMP C=C[C@H](C)N(C)C[C@@H]1C[NH2+]CCO1 126908017 573742469 /nfs/dbraw/zinc/74/24/69/573742469.db2.gz ACLBDLCNMDNVLS-UWVGGRQHSA-N 2 1 184.283 0.481 10 30 ACEEMP CC[C@@H]1C[C@H](N)[C@H](C#N)CN1C 259564947 573759972 /nfs/dbraw/zinc/75/99/72/573759972.db2.gz CQXPLBQBRHBIGP-HLTSFMKQSA-N 2 1 167.256 0.568 10 30 ACEEMP C[NH+]1CCC([N@H+](C)CCS)CC1 87055198 573760067 /nfs/dbraw/zinc/76/00/67/573760067.db2.gz SPXCZGFEWYJDQQ-UHFFFAOYSA-N 2 1 188.340 0.942 10 30 ACEEMP C[NH+]1CCC([N@@H+](C)CCS)CC1 87055198 573760071 /nfs/dbraw/zinc/76/00/71/573760071.db2.gz SPXCZGFEWYJDQQ-UHFFFAOYSA-N 2 1 188.340 0.942 10 30 ACEEMP C[NH2+]C[C@@H](O)CC[N@H+](C)[C@H](C)CC#N 308711543 573770982 /nfs/dbraw/zinc/77/09/82/573770982.db2.gz YZLRRISYCHQOLO-ZJUUUORDSA-N 2 1 199.298 0.191 10 30 ACEEMP C[NH2+]C[C@@H](O)CC[N@@H+](C)[C@H](C)CC#N 308711543 573770987 /nfs/dbraw/zinc/77/09/87/573770987.db2.gz YZLRRISYCHQOLO-ZJUUUORDSA-N 2 1 199.298 0.191 10 30 ACEEMP CC#CC[NH2+][C@@H](C)C1C[NH2+]C1 686244401 573792546 /nfs/dbraw/zinc/79/25/46/573792546.db2.gz GBCVBROVPFPMDJ-QMMMGPOBSA-N 2 1 152.241 0.207 10 30 ACEEMP C[NH2+]CC#C[C@@H]1CCCC[N@H+]1C 258132271 573802347 /nfs/dbraw/zinc/80/23/47/573802347.db2.gz JAYHGGDMHSWMSC-JTQLQIEISA-N 2 1 166.268 0.694 10 30 ACEEMP C[NH2+]CC#C[C@H]1CCCC[N@H+]1C 258132275 573806305 /nfs/dbraw/zinc/80/63/05/573806305.db2.gz JAYHGGDMHSWMSC-SNVBAGLBSA-N 2 1 166.268 0.694 10 30 ACEEMP CC(C)[C@@H]1C[C@@H](N)[C@@H](C#N)C[N@@H+]1C 259622168 573809893 /nfs/dbraw/zinc/80/98/93/573809893.db2.gz GVCIHVMZNHCPDS-AEJSXWLSSA-N 2 1 181.283 0.814 10 30 ACEEMP CC(C)[C@@H]1C[C@@H](N)[C@@H](C#N)C[N@H+]1C 259622168 573809894 /nfs/dbraw/zinc/80/98/94/573809894.db2.gz GVCIHVMZNHCPDS-AEJSXWLSSA-N 2 1 181.283 0.814 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[NH2+][C@@H](C)C1 235657563 573827331 /nfs/dbraw/zinc/82/73/31/573827331.db2.gz AEMHVLBWSPPICZ-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C[N@H+]1CCCC[C@H]1C#CC[NH3+] 258161311 573850983 /nfs/dbraw/zinc/85/09/83/573850983.db2.gz KYJDAMYUXYMMRA-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP C[NH2+]CC#CC[C@H]1CC[N@@H+](C)C1 258156461 573860055 /nfs/dbraw/zinc/86/00/55/573860055.db2.gz KRKAXNPTNITZOR-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C=CC[N@@H+](CC)CCOCC[NH3+] 131503363 573864714 /nfs/dbraw/zinc/86/47/14/573864714.db2.gz RNXJOURVEBXEFH-UHFFFAOYSA-N 2 1 172.272 0.470 10 30 ACEEMP C=CC[N@H+](C)C[C@@H]1CC[C@H](C[NH3+])O1 131451100 573871297 /nfs/dbraw/zinc/87/12/97/573871297.db2.gz HDKQIUKGUXESBJ-ZJUUUORDSA-N 2 1 184.283 0.611 10 30 ACEEMP C[N@H+]1CC[C@H]([C@H]([NH3+])CCS)C1 259216499 573874639 /nfs/dbraw/zinc/87/46/39/573874639.db2.gz RDMMNFBHSYKHED-JGVFFNPUSA-N 2 1 174.313 0.585 10 30 ACEEMP C#CC[N@@H+](CC=C)C[C@H](C)C[NH2+]C 393567360 573875697 /nfs/dbraw/zinc/87/56/97/573875697.db2.gz NTBXIYOATGOZAJ-LLVKDONJSA-N 2 1 180.295 0.963 10 30 ACEEMP C#CC[N@H+](CC=C)C[C@H](C)C[NH2+]C 393567360 573875702 /nfs/dbraw/zinc/87/57/02/573875702.db2.gz NTBXIYOATGOZAJ-LLVKDONJSA-N 2 1 180.295 0.963 10 30 ACEEMP C[N@H+]1CC[C@@H]([C@@H]([NH3+])CCS)C1 259216504 573875726 /nfs/dbraw/zinc/87/57/26/573875726.db2.gz RDMMNFBHSYKHED-SFYZADRCSA-N 2 1 174.313 0.585 10 30 ACEEMP C[N@H+]1CC[C@@H]([C@H]([NH3+])CCS)C1 259216496 573875462 /nfs/dbraw/zinc/87/54/62/573875462.db2.gz RDMMNFBHSYKHED-HTQZYQBOSA-N 2 1 174.313 0.585 10 30 ACEEMP C=CCC[NH2+]C[C@H](O)C[N@H+](C)CC 393568669 573879504 /nfs/dbraw/zinc/87/95/04/573879504.db2.gz RJIPUEIYDQAGDO-JTQLQIEISA-N 2 1 186.299 0.465 10 30 ACEEMP C=CC[N@H+](C)C[C@]1(C)COC[C@H]1N 131477362 573880738 /nfs/dbraw/zinc/88/07/38/573880738.db2.gz ATUPDZMFSFAZBG-NXEZZACHSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@@H+](C)C[C@]1(C)COC[C@H]1[NH3+] 131477362 573880748 /nfs/dbraw/zinc/88/07/48/573880748.db2.gz ATUPDZMFSFAZBG-NXEZZACHSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@H+](C)C[C@]1(C)COC[C@H]1[NH3+] 131477362 573880756 /nfs/dbraw/zinc/88/07/56/573880756.db2.gz ATUPDZMFSFAZBG-NXEZZACHSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CCN(CC)C[C@@H]1C[NH2+]CCO1 131482347 573880949 /nfs/dbraw/zinc/88/09/49/573880949.db2.gz HVSFODYKRLXFMT-JTQLQIEISA-N 2 1 184.283 0.483 10 30 ACEEMP C=CCN(CC)C[C@H]1C[NH2+]CCO1 131482580 573881073 /nfs/dbraw/zinc/88/10/73/573881073.db2.gz HVSFODYKRLXFMT-SNVBAGLBSA-N 2 1 184.283 0.483 10 30 ACEEMP C=CC[N@H+](C)C[C@]1(C)COC[C@@H]1N 131476959 573883346 /nfs/dbraw/zinc/88/33/46/573883346.db2.gz ATUPDZMFSFAZBG-VHSXEESVSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@@H+](C)C[C@]1(C)COC[C@@H]1[NH3+] 131476959 573883350 /nfs/dbraw/zinc/88/33/50/573883350.db2.gz ATUPDZMFSFAZBG-VHSXEESVSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@H+](C)C[C@]1(C)COC[C@@H]1[NH3+] 131476959 573883355 /nfs/dbraw/zinc/88/33/55/573883355.db2.gz ATUPDZMFSFAZBG-VHSXEESVSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@H+](C)C[C@@]1(C)COC[C@@H]1N 131476750 573883539 /nfs/dbraw/zinc/88/35/39/573883539.db2.gz ATUPDZMFSFAZBG-UWVGGRQHSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@@H+](C)C[C@@]1(C)COC[C@@H]1[NH3+] 131476750 573883543 /nfs/dbraw/zinc/88/35/43/573883543.db2.gz ATUPDZMFSFAZBG-UWVGGRQHSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@H+](C)C[C@@]1(C)COC[C@@H]1[NH3+] 131476750 573883547 /nfs/dbraw/zinc/88/35/47/573883547.db2.gz ATUPDZMFSFAZBG-UWVGGRQHSA-N 2 1 184.283 0.468 10 30 ACEEMP C[NH+]1CCC([NH2+]CCCS)CC1 258989839 573895353 /nfs/dbraw/zinc/89/53/53/573895353.db2.gz YYKRREQIRCSPCK-UHFFFAOYSA-N 2 1 188.340 0.990 10 30 ACEEMP C=CC[C@@H](C)[N@@H+](C)CCOCC[NH3+] 715051983 573896375 /nfs/dbraw/zinc/89/63/75/573896375.db2.gz GGNRPWYLYMSALP-SNVBAGLBSA-N 2 1 186.299 0.858 10 30 ACEEMP C=CC[C@H](C)[N@@H+](C)CCOCC[NH3+] 715051981 573898450 /nfs/dbraw/zinc/89/84/50/573898450.db2.gz GGNRPWYLYMSALP-JTQLQIEISA-N 2 1 186.299 0.858 10 30 ACEEMP C[NH2+]CC#CC[C@@H]1CCC[N@@H+](C)C1 258175254 573900580 /nfs/dbraw/zinc/90/05/80/573900580.db2.gz LTRNGOJQOFFETC-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP C=CC[C@@H](C)[N@@H+]1CCO[C@@H](C[NH3+])C1 715053321 573902093 /nfs/dbraw/zinc/90/20/93/573902093.db2.gz LPIDVJWRQFSVNN-ZJUUUORDSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[C@@H](C)[N@H+]1CCO[C@@H](C[NH3+])C1 715053321 573902097 /nfs/dbraw/zinc/90/20/97/573902097.db2.gz LPIDVJWRQFSVNN-ZJUUUORDSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[N@@H+](CCC)CCOCC[NH3+] 131560413 573904422 /nfs/dbraw/zinc/90/44/22/573904422.db2.gz FECPTSJLGOIUHJ-UHFFFAOYSA-N 2 1 186.299 0.860 10 30 ACEEMP C=CC[C@H]([NH3+])C(=O)O[C@H]1CC[N@@H+](C)C1 308461350 573904466 /nfs/dbraw/zinc/90/44/66/573904466.db2.gz GKKNZLVTHHQXLL-IUCAKERBSA-N 2 1 198.266 0.137 10 30 ACEEMP C=CC[C@H]([NH3+])C(=O)O[C@H]1CC[N@H+](C)C1 308461350 573904470 /nfs/dbraw/zinc/90/44/70/573904470.db2.gz GKKNZLVTHHQXLL-IUCAKERBSA-N 2 1 198.266 0.137 10 30 ACEEMP C[N@H+]1CCC[C@H]([C@H]([NH3+])CS)C1 259000695 573906266 /nfs/dbraw/zinc/90/62/66/573906266.db2.gz BIPKFYVDBVLTMN-JGVFFNPUSA-N 2 1 174.313 0.585 10 30 ACEEMP C[N@H+]1CCC[C@@H]([C@@H]([NH3+])CS)C1 259000696 573906576 /nfs/dbraw/zinc/90/65/76/573906576.db2.gz BIPKFYVDBVLTMN-SFYZADRCSA-N 2 1 174.313 0.585 10 30 ACEEMP C[NH2+][C@@H](CS)[C@@H]1CCC[N@@H+](C)C1 259000856 573908774 /nfs/dbraw/zinc/90/87/74/573908774.db2.gz BKRNLGFJXBYLPW-BDAKNGLRSA-N 2 1 188.340 0.846 10 30 ACEEMP C[NH2+][C@H](CS)[C@H]1CCC[N@@H+](C)C1 259000858 573909006 /nfs/dbraw/zinc/90/90/06/573909006.db2.gz BKRNLGFJXBYLPW-DTWKUNHWSA-N 2 1 188.340 0.846 10 30 ACEEMP C[NH2+][C@H](CS)[C@@H]1CCC[N@@H+](C)C1 259000864 573909199 /nfs/dbraw/zinc/90/91/99/573909199.db2.gz BKRNLGFJXBYLPW-RKDXNWHRSA-N 2 1 188.340 0.846 10 30 ACEEMP C=CC[N@@H+]1CC[C@@](C[NH3+])(N(C)C)C1 259236510 573913410 /nfs/dbraw/zinc/91/34/10/573913410.db2.gz HSXYXRSEYVFKBJ-JTQLQIEISA-N 2 1 183.299 0.137 10 30 ACEEMP C=CC[N@@H+]1CC[C@](C[NH3+])(N(C)C)C1 259236512 573917036 /nfs/dbraw/zinc/91/70/36/573917036.db2.gz HSXYXRSEYVFKBJ-SNVBAGLBSA-N 2 1 183.299 0.137 10 30 ACEEMP C[NH2+][C@@H](CCS)[C@@H]1CC[N@@H+](C)C1 259012391 573922937 /nfs/dbraw/zinc/92/29/37/573922937.db2.gz CHKPWNQIESZVBE-BDAKNGLRSA-N 2 1 188.340 0.846 10 30 ACEEMP C#CCCC[N@H+]1CCO[C@H](CC[NH3+])C1 238552822 573932335 /nfs/dbraw/zinc/93/23/35/573932335.db2.gz WHJUSTIZEUTJME-LLVKDONJSA-N 2 1 196.294 0.449 10 30 ACEEMP C=CCC[N@H+]1CCO[C@H](CC[NH3+])C1 238552797 573933099 /nfs/dbraw/zinc/93/30/99/573933099.db2.gz AUFRUGFGSGJGHU-SNVBAGLBSA-N 2 1 184.283 0.612 10 30 ACEEMP CC[N@@H+](C)CCC[C@](C)(N)C#N 45309013 573967636 /nfs/dbraw/zinc/96/76/36/573967636.db2.gz SVGQQMMTLYLGGS-VIFPVBQESA-N 2 1 169.272 0.959 10 30 ACEEMP CC[N@H+](C)CCC[C@](C)([NH3+])C#N 45309013 573967640 /nfs/dbraw/zinc/96/76/40/573967640.db2.gz SVGQQMMTLYLGGS-VIFPVBQESA-N 2 1 169.272 0.959 10 30 ACEEMP CC[N@@H+](C)CCC[C@](C)([NH3+])C#N 45309013 573967645 /nfs/dbraw/zinc/96/76/45/573967645.db2.gz SVGQQMMTLYLGGS-VIFPVBQESA-N 2 1 169.272 0.959 10 30 ACEEMP C[NH+](C)CCCC[C@@](C)([NH3+])C#N 45308282 573967867 /nfs/dbraw/zinc/96/78/67/573967867.db2.gz PIWPVOUNPWDTLH-SECBINFHSA-N 2 1 169.272 0.959 10 30 ACEEMP CC[N@@H+](C)CCC[C@@](C)(N)C#N 45309016 573969926 /nfs/dbraw/zinc/96/99/26/573969926.db2.gz SVGQQMMTLYLGGS-SECBINFHSA-N 2 1 169.272 0.959 10 30 ACEEMP CC[N@H+](C)CCC[C@@](C)([NH3+])C#N 45309016 573969930 /nfs/dbraw/zinc/96/99/30/573969930.db2.gz SVGQQMMTLYLGGS-SECBINFHSA-N 2 1 169.272 0.959 10 30 ACEEMP CC[N@@H+](C)CCC[C@@](C)([NH3+])C#N 45309016 573969934 /nfs/dbraw/zinc/96/99/34/573969934.db2.gz SVGQQMMTLYLGGS-SECBINFHSA-N 2 1 169.272 0.959 10 30 ACEEMP C[NH2+][C@@H](C=O)[C@@H]1CCCN(C)C1 259256070 573978561 /nfs/dbraw/zinc/97/85/61/573978561.db2.gz HKEZQSSAQJQJPO-BDAKNGLRSA-N 2 1 170.256 0.115 10 30 ACEEMP C[NH2+][C@H](C=O)[C@H]1CCCN(C)C1 259256074 573979924 /nfs/dbraw/zinc/97/99/24/573979924.db2.gz HKEZQSSAQJQJPO-DTWKUNHWSA-N 2 1 170.256 0.115 10 30 ACEEMP C[N@H+]1CCC[C@H]([C@@H]([NH3+])CCC#N)C1 259266563 574000922 /nfs/dbraw/zinc/00/09/22/574000922.db2.gz GZPWVSCOVMTLFM-UWVGGRQHSA-N 2 1 181.283 0.959 10 30 ACEEMP C#CC[N@@H+](CC1CC1)C[C@@H]1C[C@H]1C[NH3+] 715115209 574004037 /nfs/dbraw/zinc/00/40/37/574004037.db2.gz POQLJTRBUFPHHS-RYUDHWBXSA-N 2 1 192.306 0.926 10 30 ACEEMP C=C[C@@H](N)c1cc(N)cc[nH+]1 104514950 574021468 /nfs/dbraw/zinc/02/14/68/574021468.db2.gz AYDTWUCXUKIIPB-SSDOTTSWSA-N 2 1 149.197 0.850 10 30 ACEEMP C[C@@H]1[C@H]2C[NH2+]C[C@@H]2C[N@H+]1CCCC#N 85286152 574027890 /nfs/dbraw/zinc/02/78/90/574027890.db2.gz SFETXJKBPNHYER-GMTAPVOTSA-N 2 1 193.294 0.830 10 30 ACEEMP CC#CC[N@H+]1C[C@H]2CC[NH+](C)C[C@H]2C1 1196782472 761705714 /nfs/dbraw/zinc/70/57/14/761705714.db2.gz RKPXQKHWLHOCSY-NEPJUHHUSA-N 2 1 192.306 0.893 10 30 ACEEMP CC#CC[NH+]1C[C@H]2CC[N@H+](C)C[C@H]2C1 1196782472 761705720 /nfs/dbraw/zinc/70/57/20/761705720.db2.gz RKPXQKHWLHOCSY-NEPJUHHUSA-N 2 1 192.306 0.893 10 30 ACEEMP C=C[C@H](O)C[N@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 1246020808 765140178 /nfs/dbraw/zinc/14/01/78/765140178.db2.gz JXLOVDFPVMMXBX-UTLUCORTSA-N 2 1 184.283 0.202 10 30 ACEEMP C=C[C@H](O)C[N@@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 1246020808 765140189 /nfs/dbraw/zinc/14/01/89/765140189.db2.gz JXLOVDFPVMMXBX-UTLUCORTSA-N 2 1 184.283 0.202 10 30 ACEEMP C=C[C@@H](O)C[N@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 1246020799 765141468 /nfs/dbraw/zinc/14/14/68/765141468.db2.gz JXLOVDFPVMMXBX-BBBLOLIVSA-N 2 1 184.283 0.202 10 30 ACEEMP C=C[C@@H](O)C[N@@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 1246020799 765141485 /nfs/dbraw/zinc/14/14/85/765141485.db2.gz JXLOVDFPVMMXBX-BBBLOLIVSA-N 2 1 184.283 0.202 10 30 ACEEMP C=C[C@H](O)C[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 1246022147 765144311 /nfs/dbraw/zinc/14/43/11/765144311.db2.gz PNFYNBDKABRUPW-AEJSXWLSSA-N 2 1 184.283 0.060 10 30 ACEEMP C=C[C@H](O)C[N@@H+]1CCC[C@H]([NH3+])CC1 1246014821 765145208 /nfs/dbraw/zinc/14/52/08/765145208.db2.gz DIFRVIVEWBHXLG-UWVGGRQHSA-N 2 1 184.283 0.347 10 30 ACEEMP C=C[C@@H](O)C[N@@H+]1CCC[C@H]([NH3+])CC1 1246014823 765145587 /nfs/dbraw/zinc/14/55/87/765145587.db2.gz DIFRVIVEWBHXLG-VHSXEESVSA-N 2 1 184.283 0.347 10 30 ACEEMP C=C[C@H](O)C[N@@H+]1CCC[C@@H]([NH3+])CC1 1246014824 765147311 /nfs/dbraw/zinc/14/73/11/765147311.db2.gz DIFRVIVEWBHXLG-ZJUUUORDSA-N 2 1 184.283 0.347 10 30 ACEEMP C=C[C@@H](O)C[N@@H+]1CCC[C@@H]([NH3+])CC1 1246014820 765148331 /nfs/dbraw/zinc/14/83/31/765148331.db2.gz DIFRVIVEWBHXLG-NXEZZACHSA-N 2 1 184.283 0.347 10 30 ACEEMP C=C[C@@H](O)C[N@@H+](C)C[C@@H]([NH3+])CC 1246058305 765153358 /nfs/dbraw/zinc/15/33/58/765153358.db2.gz JNLBORZDNQEUJB-DTWKUNHWSA-N 2 1 172.272 0.202 10 30 ACEEMP C=C[C@@H](O)C[N@H+](C)C[C@@H]([NH3+])CC 1246058305 765153374 /nfs/dbraw/zinc/15/33/74/765153374.db2.gz JNLBORZDNQEUJB-DTWKUNHWSA-N 2 1 172.272 0.202 10 30 ACEEMP C=C[C@H](O)C[N@@H+](C)C[C@@H]([NH3+])CC 1246058307 765159384 /nfs/dbraw/zinc/15/93/84/765159384.db2.gz JNLBORZDNQEUJB-IUCAKERBSA-N 2 1 172.272 0.202 10 30 ACEEMP C=C[C@H](O)C[N@H+](C)C[C@@H]([NH3+])CC 1246058307 765159407 /nfs/dbraw/zinc/15/94/07/765159407.db2.gz JNLBORZDNQEUJB-IUCAKERBSA-N 2 1 172.272 0.202 10 30 ACEEMP C#CC[N@H+](C)[C@H]1CC[NH2+][C@@H](C)C1 1246816783 765317186 /nfs/dbraw/zinc/31/71/86/765317186.db2.gz HQIWYAQXBWICEU-UWVGGRQHSA-N 2 1 166.268 0.692 10 30 ACEEMP C#CC[N@@H+](C)[C@H]1CC[NH2+][C@@H](C)C1 1246816783 765317176 /nfs/dbraw/zinc/31/71/76/765317176.db2.gz HQIWYAQXBWICEU-UWVGGRQHSA-N 2 1 166.268 0.692 10 30 ACEEMP C#CC[N@@H+](C)[C@@H]1CC[NH2+][C@@H](C)C1 1246816784 765317658 /nfs/dbraw/zinc/31/76/58/765317658.db2.gz HQIWYAQXBWICEU-VHSXEESVSA-N 2 1 166.268 0.692 10 30 ACEEMP C#CC[N@H+](C)[C@@H]1CC[NH2+][C@@H](C)C1 1246816784 765317672 /nfs/dbraw/zinc/31/76/72/765317672.db2.gz HQIWYAQXBWICEU-VHSXEESVSA-N 2 1 166.268 0.692 10 30 ACEEMP C#CC[N@@H+](C)[C@H]1CC[NH2+][C@H](C)C1 1246816785 765320047 /nfs/dbraw/zinc/32/00/47/765320047.db2.gz HQIWYAQXBWICEU-ZJUUUORDSA-N 2 1 166.268 0.692 10 30 ACEEMP C#CC[N@H+](C)[C@H]1CC[NH2+][C@H](C)C1 1246816785 765320053 /nfs/dbraw/zinc/32/00/53/765320053.db2.gz HQIWYAQXBWICEU-ZJUUUORDSA-N 2 1 166.268 0.692 10 30 ACEEMP C#CC[N@@H+](C)[C@@H]1CC[NH2+][C@H](C)C1 1246816782 765320284 /nfs/dbraw/zinc/32/02/84/765320284.db2.gz HQIWYAQXBWICEU-NXEZZACHSA-N 2 1 166.268 0.692 10 30 ACEEMP C#CC[N@H+](C)[C@@H]1CC[NH2+][C@H](C)C1 1246816782 765320292 /nfs/dbraw/zinc/32/02/92/765320292.db2.gz HQIWYAQXBWICEU-NXEZZACHSA-N 2 1 166.268 0.692 10 30 ACEEMP C=C[C@H](O)C[NH2+]C1CC[NH+](C)CC1 1253566754 767226083 /nfs/dbraw/zinc/22/60/83/767226083.db2.gz GAWRNVQIKBUOHQ-JTQLQIEISA-N 2 1 184.283 0.217 10 30 ACEEMP C=C[C@@H](O)C[N@H+](C)CCC[NH+](C)C 1253567841 767226857 /nfs/dbraw/zinc/22/68/57/767226857.db2.gz UUMCZLGHTPDLBA-SNVBAGLBSA-N 2 1 186.299 0.417 10 30 ACEEMP C=C[C@@H](O)C[NH2+]C1CC[NH+](C)CC1 1253566755 767227266 /nfs/dbraw/zinc/22/72/66/767227266.db2.gz GAWRNVQIKBUOHQ-SNVBAGLBSA-N 2 1 184.283 0.217 10 30 ACEEMP C=C[C@H](O)C[N@H+](C)CCC[NH+](C)C 1253567840 767229454 /nfs/dbraw/zinc/22/94/54/767229454.db2.gz UUMCZLGHTPDLBA-JTQLQIEISA-N 2 1 186.299 0.417 10 30 ACEEMP C=C[C@H](O)C[NH2+]C[C@@H]1CC[N@H+](C)C1 1253598001 767250130 /nfs/dbraw/zinc/25/01/30/767250130.db2.gz LSNUUSRPKSKLGR-UWVGGRQHSA-N 2 1 184.283 0.075 10 30 ACEEMP C=C[C@@H](O)C[NH2+]C[C@H]1CC[N@H+](C)C1 1253597999 767252111 /nfs/dbraw/zinc/25/21/11/767252111.db2.gz LSNUUSRPKSKLGR-NXEZZACHSA-N 2 1 184.283 0.075 10 30 ACEEMP C=C[C@H](O)C[NH2+]C[C@H]1CC[N@H+](C)C1 1253598004 767253644 /nfs/dbraw/zinc/25/36/44/767253644.db2.gz LSNUUSRPKSKLGR-ZJUUUORDSA-N 2 1 184.283 0.075 10 30 ACEEMP C=C[C@@H](O)C[NH2+]C[C@@H]1CC[N@H+](C)C1 1253598003 767254276 /nfs/dbraw/zinc/25/42/76/767254276.db2.gz LSNUUSRPKSKLGR-VHSXEESVSA-N 2 1 184.283 0.075 10 30 ACEEMP C=CCOC(=O)[C@@H]([NH3+])CCCC[NH3+] 39011621 1169084451 /nfs/dbraw/zinc/08/44/51/1169084451.db2.gz JWSYOTFJZJPMEU-QMMMGPOBSA-N 2 1 186.255 0.172 10 30 ACEEMP C#CCC[NH+]1C[C@H]2C[N@H+](C)C[C@@]2(C)C1 702332648 673980001 /nfs/dbraw/zinc/98/00/01/673980001.db2.gz RQIBLHKQSUSXJX-NEPJUHHUSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[N@H+]1C[C@H]2C[NH+](C)C[C@@]2(C)C1 702332648 673980003 /nfs/dbraw/zinc/98/00/03/673980003.db2.gz RQIBLHKQSUSXJX-NEPJUHHUSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[N@@H+]1C[C@H]2C[NH+](C)C[C@@]2(C)C1 702332648 673980004 /nfs/dbraw/zinc/98/00/04/673980004.db2.gz RQIBLHKQSUSXJX-NEPJUHHUSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCN1C[C@@]2(C)C[N@@H+](C)C[C@@]2(C)C1 707873174 673990505 /nfs/dbraw/zinc/99/05/05/673990505.db2.gz WKFXSBQOAMLVDG-TXEJJXNPSA-N 2 1 192.306 0.893 10 30 ACEEMP C=CC[C@H](C)[N@@H+](C)C[C@@H](O)C[NH3+] 714995069 674018253 /nfs/dbraw/zinc/01/82/53/674018253.db2.gz DZRBCPYMYGFGFT-IUCAKERBSA-N 2 1 172.272 0.202 10 30 ACEEMP C=CC[C@@H](C)[N@@H+](C)C[C@@H](O)C[NH3+] 714995065 674018557 /nfs/dbraw/zinc/01/85/57/674018557.db2.gz DZRBCPYMYGFGFT-BDAKNGLRSA-N 2 1 172.272 0.202 10 30 ACEEMP C=CC[C@H](C)[N@@H+](C)C[C@H](O)C[NH3+] 714995067 674018792 /nfs/dbraw/zinc/01/87/92/674018792.db2.gz DZRBCPYMYGFGFT-DTWKUNHWSA-N 2 1 172.272 0.202 10 30 ACEEMP C=CC[C@@H](C)[N@@H+](C)C[C@H](O)C[NH3+] 714995070 674018961 /nfs/dbraw/zinc/01/89/61/674018961.db2.gz DZRBCPYMYGFGFT-RKDXNWHRSA-N 2 1 172.272 0.202 10 30 ACEEMP C=CC[C@H](C)[N@H+]1CCO[C@H]([C@@H](C)[NH3+])C1 715052827 674019282 /nfs/dbraw/zinc/01/92/82/674019282.db2.gz JAUAHYGHSHNKQA-AXFHLTTASA-N 2 1 198.310 0.999 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CCO[C@H]([C@@H](C)[NH3+])C1 715052827 674019284 /nfs/dbraw/zinc/01/92/84/674019284.db2.gz JAUAHYGHSHNKQA-AXFHLTTASA-N 2 1 198.310 0.999 10 30 ACEEMP C=CC[C@H](C)[N@H+]1CCO[C@@H]([C@H](C)[NH3+])C1 715052829 674019311 /nfs/dbraw/zinc/01/93/11/674019311.db2.gz JAUAHYGHSHNKQA-GARJFASQSA-N 2 1 198.310 0.999 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CCO[C@@H]([C@H](C)[NH3+])C1 715052829 674019312 /nfs/dbraw/zinc/01/93/12/674019312.db2.gz JAUAHYGHSHNKQA-GARJFASQSA-N 2 1 198.310 0.999 10 30 ACEEMP C=CC[C@H](C)[N@H+]1CCO[C@H]([C@H](C)[NH3+])C1 715052828 674019834 /nfs/dbraw/zinc/01/98/34/674019834.db2.gz JAUAHYGHSHNKQA-DCAQKATOSA-N 2 1 198.310 0.999 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CCO[C@H]([C@H](C)[NH3+])C1 715052828 674019835 /nfs/dbraw/zinc/01/98/35/674019835.db2.gz JAUAHYGHSHNKQA-DCAQKATOSA-N 2 1 198.310 0.999 10 30 ACEEMP C=CC[C@H](C)[N@H+]1CCO[C@@H]([C@@H](C)[NH3+])C1 715052830 674019892 /nfs/dbraw/zinc/01/98/92/674019892.db2.gz JAUAHYGHSHNKQA-HBNTYKKESA-N 2 1 198.310 0.999 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CCO[C@@H]([C@@H](C)[NH3+])C1 715052830 674019893 /nfs/dbraw/zinc/01/98/93/674019893.db2.gz JAUAHYGHSHNKQA-HBNTYKKESA-N 2 1 198.310 0.999 10 30 ACEEMP C#CCCC[N@H+]1CCC[C@@H]1C[NH3+] 160976587 1169262295 /nfs/dbraw/zinc/26/22/95/1169262295.db2.gz QNPNKFUZOHRLFJ-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C#CCCC[N@@H+]1CCC[C@@H]1C[NH3+] 160976587 1169262303 /nfs/dbraw/zinc/26/23/03/1169262303.db2.gz QNPNKFUZOHRLFJ-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C=CCC[NH2+][C@H]1CCC[NH2+]C1 168560023 1169288985 /nfs/dbraw/zinc/28/89/85/1169288985.db2.gz KFLVEOGBRINXJD-VIFPVBQESA-N 2 1 154.257 0.904 10 30 ACEEMP C=CCC[NH2+][C@@H]1CCC[NH2+]C1 168559927 1169289399 /nfs/dbraw/zinc/28/93/99/1169289399.db2.gz KFLVEOGBRINXJD-SECBINFHSA-N 2 1 154.257 0.904 10 30 ACEEMP SCCC[NH2+][C@@H]1CCC[NH2+]C1 212596992 1169331188 /nfs/dbraw/zinc/33/11/88/1169331188.db2.gz CMZRTJOOPAYFGK-MRVPVSSYSA-N 2 1 174.313 0.648 10 30 ACEEMP SCCC[NH2+][C@H]1CCC[NH2+]C1 212596933 1169332226 /nfs/dbraw/zinc/33/22/26/1169332226.db2.gz CMZRTJOOPAYFGK-QMMMGPOBSA-N 2 1 174.313 0.648 10 30 ACEEMP C#CCCC[NH2+][C@@H]1CCC[NH2+]C1 229827251 1169393325 /nfs/dbraw/zinc/39/33/25/1169393325.db2.gz FSTZBCUWMVZJFV-SNVBAGLBSA-N 2 1 166.268 0.741 10 30 ACEEMP C#CCCC[NH2+][C@H]1CCC[NH2+]C1 229827255 1169393651 /nfs/dbraw/zinc/39/36/51/1169393651.db2.gz FSTZBCUWMVZJFV-JTQLQIEISA-N 2 1 166.268 0.741 10 30 ACEEMP N#C[C@@H]1CC[C@@H]([N@@H+]2CCC[NH2+]CC2)C1 260054184 1169444929 /nfs/dbraw/zinc/44/49/29/1169444929.db2.gz ANYQAXTYRVVGRH-GHMZBOCLSA-N 2 1 193.294 0.974 10 30 ACEEMP N#C[C@@H]1CC[C@@H]([N@H+]2CCC[NH2+]CC2)C1 260054184 1169444933 /nfs/dbraw/zinc/44/49/33/1169444933.db2.gz ANYQAXTYRVVGRH-GHMZBOCLSA-N 2 1 193.294 0.974 10 30 ACEEMP N#C[C@H]1CC[C@@H]([N@@H+]2CCC[NH2+]CC2)C1 260054220 1169444993 /nfs/dbraw/zinc/44/49/93/1169444993.db2.gz ANYQAXTYRVVGRH-WDEREUQCSA-N 2 1 193.294 0.974 10 30 ACEEMP N#C[C@H]1CC[C@@H]([N@H+]2CCC[NH2+]CC2)C1 260054220 1169444997 /nfs/dbraw/zinc/44/49/97/1169444997.db2.gz ANYQAXTYRVVGRH-WDEREUQCSA-N 2 1 193.294 0.974 10 30 ACEEMP N#C[C@H]1CC[C@H]([N@@H+]2CCC[NH2+]CC2)C1 260054208 1169445919 /nfs/dbraw/zinc/44/59/19/1169445919.db2.gz ANYQAXTYRVVGRH-QWRGUYRKSA-N 2 1 193.294 0.974 10 30 ACEEMP N#C[C@H]1CC[C@H]([N@H+]2CCC[NH2+]CC2)C1 260054208 1169445926 /nfs/dbraw/zinc/44/59/26/1169445926.db2.gz ANYQAXTYRVVGRH-QWRGUYRKSA-N 2 1 193.294 0.974 10 30 ACEEMP N#C[C@@H]1CC[C@H]([N@@H+]2CCC[NH2+]CC2)C1 260054197 1169445996 /nfs/dbraw/zinc/44/59/96/1169445996.db2.gz ANYQAXTYRVVGRH-MNOVXSKESA-N 2 1 193.294 0.974 10 30 ACEEMP N#C[C@@H]1CC[C@H]([N@H+]2CCC[NH2+]CC2)C1 260054197 1169446002 /nfs/dbraw/zinc/44/60/02/1169446002.db2.gz ANYQAXTYRVVGRH-MNOVXSKESA-N 2 1 193.294 0.974 10 30 ACEEMP C=C[C@@H](CO)[NH2+][C@H]1CCC[N@H+](C)CC1 379589994 1169588343 /nfs/dbraw/zinc/58/83/43/1169588343.db2.gz VVALJRLUHFOOPN-QWRGUYRKSA-N 2 1 198.310 0.607 10 30 ACEEMP C=C[C@@H](CO)[NH2+][C@@H]1CCC[N@H+](C)CC1 379589997 1169588282 /nfs/dbraw/zinc/58/82/82/1169588282.db2.gz VVALJRLUHFOOPN-WDEREUQCSA-N 2 1 198.310 0.607 10 30 ACEEMP N#C[C@@H]1CC[N@@H+](CC2CC[NH2+]CC2)C1 606267072 1169693293 /nfs/dbraw/zinc/69/32/93/1169693293.db2.gz XWQYWFMYSOQVML-NSHDSACASA-N 2 1 193.294 0.831 10 30 ACEEMP N#C[C@H]1CC[N@@H+](CC2CC[NH2+]CC2)C1 606267071 1169693783 /nfs/dbraw/zinc/69/37/83/1169693783.db2.gz XWQYWFMYSOQVML-LLVKDONJSA-N 2 1 193.294 0.831 10 30 ACEEMP C#CCCC[NH+]1C[C@@H]2C[N@H+](C)C[C@@H]2C1 705643098 1169710656 /nfs/dbraw/zinc/71/06/56/1169710656.db2.gz VJGXLBFTALEBPQ-TXEJJXNPSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCCC[N@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 705643098 1169710663 /nfs/dbraw/zinc/71/06/63/1169710663.db2.gz VJGXLBFTALEBPQ-TXEJJXNPSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCCC[N@@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 705643098 1169710668 /nfs/dbraw/zinc/71/06/68/1169710668.db2.gz VJGXLBFTALEBPQ-TXEJJXNPSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCCC[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 708853898 1169720242 /nfs/dbraw/zinc/72/02/42/1169720242.db2.gz LGPDOXVOUYKFMD-WDEREUQCSA-N 2 1 180.295 0.926 10 30 ACEEMP C#CC[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 709321943 1169724163 /nfs/dbraw/zinc/72/41/63/1169724163.db2.gz ZTDQHNILQZCCKF-ULKQDVFKSA-N 2 1 164.252 0.492 10 30 ACEEMP C#CCCC1=C[C@H]([NH3+])C[NH2+]C1 675078830 566311027 /nfs/dbraw/zinc/31/10/27/566311027.db2.gz UKZXYBBFFZBWJR-VIFPVBQESA-N 2 1 150.225 0.257 10 30 ACEEMP C=CCCC1=C[C@H]([NH3+])C[NH2+]C1 675079098 566311824 /nfs/dbraw/zinc/31/18/24/566311824.db2.gz WCDBESACDVQFGT-VIFPVBQESA-N 2 1 152.241 0.810 10 30 ACEEMP C#CCCC1=C[C@@H]([NH3+])C[NH2+]C1 675078829 566312018 /nfs/dbraw/zinc/31/20/18/566312018.db2.gz UKZXYBBFFZBWJR-SECBINFHSA-N 2 1 150.225 0.257 10 30 ACEEMP C=CCCC1=C[C@@H]([NH3+])C[NH2+]C1 675079097 566312484 /nfs/dbraw/zinc/31/24/84/566312484.db2.gz WCDBESACDVQFGT-SECBINFHSA-N 2 1 152.241 0.810 10 30 ACEEMP CC[C@H](CC#N)[N@@H+]1CC[C@H](C[NH3+])C1 50249270 571672346 /nfs/dbraw/zinc/67/23/46/571672346.db2.gz IRCRXAKSFYYELO-NXEZZACHSA-N 2 1 181.283 0.959 10 30 ACEEMP CC[C@H](CC#N)[N@H+]1CC[C@H](C[NH3+])C1 50249270 571672349 /nfs/dbraw/zinc/67/23/49/571672349.db2.gz IRCRXAKSFYYELO-NXEZZACHSA-N 2 1 181.283 0.959 10 30 ACEEMP CC[C@@H](CC#N)[N@@H+]1CC[C@H](C[NH3+])C1 50249269 571673856 /nfs/dbraw/zinc/67/38/56/571673856.db2.gz IRCRXAKSFYYELO-ZJUUUORDSA-N 2 1 181.283 0.959 10 30 ACEEMP CC[C@@H](CC#N)[N@H+]1CC[C@H](C[NH3+])C1 50249269 571673859 /nfs/dbraw/zinc/67/38/59/571673859.db2.gz IRCRXAKSFYYELO-ZJUUUORDSA-N 2 1 181.283 0.959 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CCC[C@H]1C[NH3+] 250372681 571703212 /nfs/dbraw/zinc/70/32/12/571703212.db2.gz HQQYITLDUWDZPU-WDEREUQCSA-N 2 1 180.295 0.926 10 30 ACEEMP C=CCC[NH2+][C@]1(C[NH3+])C[C@H](C)N(C)C1 168615160 571728273 /nfs/dbraw/zinc/72/82/73/571728273.db2.gz ABGZDFCGUVAYPE-QWRGUYRKSA-N 2 1 197.326 0.574 10 30 ACEEMP C=CCC[NH2+][C@]1(C[NH3+])C[C@@H](C)N(C)C1 168615071 571728661 /nfs/dbraw/zinc/72/86/61/571728661.db2.gz ABGZDFCGUVAYPE-MNOVXSKESA-N 2 1 197.326 0.574 10 30 ACEEMP C=CCC[NH2+][C@@]1(C[NH3+])C[C@@H](C)N(C)C1 168615254 571729148 /nfs/dbraw/zinc/72/91/48/571729148.db2.gz ABGZDFCGUVAYPE-GHMZBOCLSA-N 2 1 197.326 0.574 10 30 ACEEMP C=CCC[NH2+][C@@]1(C[NH3+])C[C@H](C)N(C)C1 168615343 571729241 /nfs/dbraw/zinc/72/92/41/571729241.db2.gz ABGZDFCGUVAYPE-WDEREUQCSA-N 2 1 197.326 0.574 10 30 ACEEMP C=CCC[NH2+][C@@H](C[NH3+])C1CCOCC1 168642944 571729652 /nfs/dbraw/zinc/72/96/52/571729652.db2.gz ZJUJUZMQSXDPAG-NSHDSACASA-N 2 1 198.310 0.906 10 30 ACEEMP C=CCC[NH2+][C@H](C[NH3+])C1CCOCC1 168643038 571730318 /nfs/dbraw/zinc/73/03/18/571730318.db2.gz ZJUJUZMQSXDPAG-LLVKDONJSA-N 2 1 198.310 0.906 10 30 ACEEMP C=CCC[NH2+][C@]1(C[NH3+])CCN(C)C1 168630851 571730961 /nfs/dbraw/zinc/73/09/61/571730961.db2.gz ZZIGDUWYABWFRZ-JTQLQIEISA-N 2 1 183.299 0.185 10 30 ACEEMP C=CCC[NH2+][C@](C[NH3+])(COC)C1CC1 168656940 571731923 /nfs/dbraw/zinc/73/19/23/571731923.db2.gz OPKYEZHPHXDGKW-LLVKDONJSA-N 2 1 198.310 0.906 10 30 ACEEMP C=CCC[NH2+][C@@](C[NH3+])(COC)C1CC1 168656849 571733268 /nfs/dbraw/zinc/73/32/68/571733268.db2.gz OPKYEZHPHXDGKW-NSHDSACASA-N 2 1 198.310 0.906 10 30 ACEEMP C[NH+]1CC[C@H](C[N@H+](C)C[C@@H]2CO2)C1 70821965 571759419 /nfs/dbraw/zinc/75/94/19/571759419.db2.gz WHGVEDGEZYRLOI-VHSXEESVSA-N 2 1 184.283 0.269 10 30 ACEEMP C[NH+]1CC[C@H](C[N@@H+](C)C[C@@H]2CO2)C1 70821965 571759422 /nfs/dbraw/zinc/75/94/22/571759422.db2.gz WHGVEDGEZYRLOI-VHSXEESVSA-N 2 1 184.283 0.269 10 30 ACEEMP C[NH+](C[C@H]1CC[N@H+](C)C1)C[C@@H]1CO1 70821965 571759423 /nfs/dbraw/zinc/75/94/23/571759423.db2.gz WHGVEDGEZYRLOI-VHSXEESVSA-N 2 1 184.283 0.269 10 30 ACEEMP C[NH+](C[C@H]1CC[N@@H+](C)C1)C[C@@H]1CO1 70821965 571759426 /nfs/dbraw/zinc/75/94/26/571759426.db2.gz WHGVEDGEZYRLOI-VHSXEESVSA-N 2 1 184.283 0.269 10 30 ACEEMP C[NH+]1CC[C@@H](C[N@H+](C)C[C@@H]2CO2)C1 70821967 571761001 /nfs/dbraw/zinc/76/10/01/571761001.db2.gz WHGVEDGEZYRLOI-NXEZZACHSA-N 2 1 184.283 0.269 10 30 ACEEMP C[NH+]1CC[C@@H](C[N@@H+](C)C[C@@H]2CO2)C1 70821967 571761004 /nfs/dbraw/zinc/76/10/04/571761004.db2.gz WHGVEDGEZYRLOI-NXEZZACHSA-N 2 1 184.283 0.269 10 30 ACEEMP C[NH+](C[C@@H]1CC[N@H+](C)C1)C[C@@H]1CO1 70821967 571761007 /nfs/dbraw/zinc/76/10/07/571761007.db2.gz WHGVEDGEZYRLOI-NXEZZACHSA-N 2 1 184.283 0.269 10 30 ACEEMP C[NH+](C[C@@H]1CC[N@@H+](C)C1)C[C@@H]1CO1 70821967 571761010 /nfs/dbraw/zinc/76/10/10/571761010.db2.gz WHGVEDGEZYRLOI-NXEZZACHSA-N 2 1 184.283 0.269 10 30 ACEEMP C=CC[NH2+][C@]1(C[NH3+])CCS[C@H]1C 235337651 571778641 /nfs/dbraw/zinc/77/86/41/571778641.db2.gz GTZALRFDRMGUDA-IUCAKERBSA-N 2 1 186.324 0.985 10 30 ACEEMP C#CCC[NH2+][C@]1(C[NH3+])CCS[C@H]1C 235337687 571778887 /nfs/dbraw/zinc/77/88/87/571778887.db2.gz AXXPFRIIBPPPNQ-UWVGGRQHSA-N 2 1 198.335 0.822 10 30 ACEEMP C=CCOC(=O)[C@H]([NH3+])CCCC[NH3+] 113676477 571782341 /nfs/dbraw/zinc/78/23/41/571782341.db2.gz JWSYOTFJZJPMEU-MRVPVSSYSA-N 2 1 186.255 0.172 10 30 ACEEMP C#CC[N@H+](C)CC[C@H](C[NH3+])OCC 301014901 571791550 /nfs/dbraw/zinc/79/15/50/571791550.db2.gz OVEOSCBLFKABQP-SNVBAGLBSA-N 2 1 184.283 0.305 10 30 ACEEMP C=C(C[NH2+]C)C[N@@H+]1CC[C@@](C)(O)C1 234365105 571791557 /nfs/dbraw/zinc/79/15/57/571791557.db2.gz PPGPUCIIXNFFLD-SNVBAGLBSA-N 2 1 184.283 0.219 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@@](C)(O)C1 234365105 571791561 /nfs/dbraw/zinc/79/15/61/571791561.db2.gz PPGPUCIIXNFFLD-SNVBAGLBSA-N 2 1 184.283 0.219 10 30 ACEEMP C#CC[N@H+](C)CC[C@@H](C[NH3+])OCC 301014900 571792637 /nfs/dbraw/zinc/79/26/37/571792637.db2.gz OVEOSCBLFKABQP-JTQLQIEISA-N 2 1 184.283 0.305 10 30 ACEEMP C=C(C[NH2+]C)CN1CC[N@@H+](C)C[C@@H]1C 234364841 571793414 /nfs/dbraw/zinc/79/34/14/571793414.db2.gz QNTGVVITFCNOMF-NSHDSACASA-N 2 1 197.326 0.398 10 30 ACEEMP C=C(C[NH2+]C)C[N@@H+]1CC[C@](C)(O)C1 234365203 571793476 /nfs/dbraw/zinc/79/34/76/571793476.db2.gz PPGPUCIIXNFFLD-JTQLQIEISA-N 2 1 184.283 0.219 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@](C)(O)C1 234365203 571793477 /nfs/dbraw/zinc/79/34/77/571793477.db2.gz PPGPUCIIXNFFLD-JTQLQIEISA-N 2 1 184.283 0.219 10 30 ACEEMP C=C(C[NH2+]C)C[N@@H+]1CC[C@H](OC)C1 234365184 571793767 /nfs/dbraw/zinc/79/37/67/571793767.db2.gz ICHQBMVCWGLKLL-JTQLQIEISA-N 2 1 184.283 0.483 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@H](OC)C1 234365184 571793771 /nfs/dbraw/zinc/79/37/71/571793771.db2.gz ICHQBMVCWGLKLL-JTQLQIEISA-N 2 1 184.283 0.483 10 30 ACEEMP C=C(C[NH2+]C)C[N@@H+]1CC[C@@H](OC)C1 234365077 571794174 /nfs/dbraw/zinc/79/41/74/571794174.db2.gz ICHQBMVCWGLKLL-SNVBAGLBSA-N 2 1 184.283 0.483 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@@H](OC)C1 234365077 571794177 /nfs/dbraw/zinc/79/41/77/571794177.db2.gz ICHQBMVCWGLKLL-SNVBAGLBSA-N 2 1 184.283 0.483 10 30 ACEEMP C#CCC[NH2+][C@@]1(C[NH3+])CCOC[C@@H]1C 301022702 571805575 /nfs/dbraw/zinc/80/55/75/571805575.db2.gz NYMLCBQJGGEOKY-WDEREUQCSA-N 2 1 196.294 0.353 10 30 ACEEMP C#CCC[NH2+][C@]1(C[NH3+])CCOC[C@@H]1C 301022701 571807537 /nfs/dbraw/zinc/80/75/37/571807537.db2.gz NYMLCBQJGGEOKY-QWRGUYRKSA-N 2 1 196.294 0.353 10 30 ACEEMP C#CCC[NH2+][C@]1(C[NH3+])CCOC[C@H]1C 301022700 571808122 /nfs/dbraw/zinc/80/81/22/571808122.db2.gz NYMLCBQJGGEOKY-MNOVXSKESA-N 2 1 196.294 0.353 10 30 ACEEMP C#CCC[NH2+][C@@]1(C[NH3+])CCOC[C@H]1C 301022699 571808745 /nfs/dbraw/zinc/80/87/45/571808745.db2.gz NYMLCBQJGGEOKY-GHMZBOCLSA-N 2 1 196.294 0.353 10 30 ACEEMP C=CC[N@H+](C)CC[C@H](C[NH3+])OCC 301030079 571816630 /nfs/dbraw/zinc/81/66/30/571816630.db2.gz UKMLNSKZCQKIHZ-SNVBAGLBSA-N 2 1 186.299 0.858 10 30 ACEEMP C=CC[N@H+](C)CC[C@@H](C[NH3+])OCC 301030078 571817352 /nfs/dbraw/zinc/81/73/52/571817352.db2.gz UKMLNSKZCQKIHZ-JTQLQIEISA-N 2 1 186.299 0.858 10 30 ACEEMP C=CC[N@@H+](CCO)Cc1[nH]cnc1C 687802423 571823268 /nfs/dbraw/zinc/82/32/68/571823268.db2.gz JEYXGSGVGCBUMF-UHFFFAOYSA-N 2 1 195.266 0.698 10 30 ACEEMP C[NH+]1C[C@H]2C[NH+](CCCC#N)C[C@@H]2C1 687802502 571824074 /nfs/dbraw/zinc/82/40/74/571824074.db2.gz GYFXCFBAPPEVOF-QWRGUYRKSA-N 2 1 193.294 0.784 10 30 ACEEMP CN(C)C[C@@H](O)C[N@H+](C)CCCC#N 687802337 571824884 /nfs/dbraw/zinc/82/48/84/571824884.db2.gz KOTHICNMGSEYDI-SNVBAGLBSA-N 2 1 199.298 0.144 10 30 ACEEMP C[N@H+]1C[C@H]2C[NH+](CCCC#N)C[C@H]2C1 687802501 571825763 /nfs/dbraw/zinc/82/57/63/571825763.db2.gz GYFXCFBAPPEVOF-PHIMTYICSA-N 2 1 193.294 0.784 10 30 ACEEMP C[NH+]1C[C@H]2C[N@H+](CCCC#N)C[C@H]2C1 687802501 571825766 /nfs/dbraw/zinc/82/57/66/571825766.db2.gz GYFXCFBAPPEVOF-PHIMTYICSA-N 2 1 193.294 0.784 10 30 ACEEMP C[NH+]1C[C@H]2C[N@@H+](CCCC#N)C[C@H]2C1 687802501 571825767 /nfs/dbraw/zinc/82/57/67/571825767.db2.gz GYFXCFBAPPEVOF-PHIMTYICSA-N 2 1 193.294 0.784 10 30 ACEEMP CN(C)C[C@H](O)C[N@H+](C)CCCC#N 687802336 571826502 /nfs/dbraw/zinc/82/65/02/571826502.db2.gz KOTHICNMGSEYDI-JTQLQIEISA-N 2 1 199.298 0.144 10 30 ACEEMP C[NH+]1C[C@@H]2C[NH+](CCCC#N)C[C@H]2C1 687802500 571826604 /nfs/dbraw/zinc/82/66/04/571826604.db2.gz GYFXCFBAPPEVOF-GHMZBOCLSA-N 2 1 193.294 0.784 10 30 ACEEMP C[NH+](C)CCNC1=[NH+]CC2(CCC2)N1 687803021 571831313 /nfs/dbraw/zinc/83/13/13/571831313.db2.gz UVAFVSXCCQGWKD-UHFFFAOYSA-N 2 1 196.298 0.020 10 30 ACEEMP C#CCC[NH2+][C@@H](C[NH3+])CC(C)(C)OC 234635387 571834860 /nfs/dbraw/zinc/83/48/60/571834860.db2.gz GGUUCLOSAFZYQX-SNVBAGLBSA-N 2 1 198.310 0.742 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])CC(C)(C)OC 234635349 571836659 /nfs/dbraw/zinc/83/66/59/571836659.db2.gz UVGGDLIPAGVNTQ-SECBINFHSA-N 2 1 186.299 0.904 10 30 ACEEMP CC(C)=[NH+]n1cnc(C(=[NH2+])C#N)c1N 5500552 571839130 /nfs/dbraw/zinc/83/91/30/571839130.db2.gz IMEMQPMTLTXEMV-UHFFFAOYSA-N 2 1 190.210 0.601 10 30 ACEEMP C#CCC[NH2+]C1(C[NH3+])CC(OC)C1 234639587 571840350 /nfs/dbraw/zinc/84/03/50/571840350.db2.gz CSOUKGKDQSNWPM-UHFFFAOYSA-N 2 1 182.267 0.106 10 30 ACEEMP C=C(C)C[NH2+]C1(C[NH3+])CC(OC)C1 234639360 571840539 /nfs/dbraw/zinc/84/05/39/571840539.db2.gz IBAACCWLPSYSMS-UHFFFAOYSA-N 2 1 184.283 0.658 10 30 ACEEMP C[C@@H]1C[N@H+](CCCCC#N)C[C@@H]1[NH3+] 235361170 571840704 /nfs/dbraw/zinc/84/07/04/571840704.db2.gz DIJPTHJATRXFLQ-ZJUUUORDSA-N 2 1 181.283 0.959 10 30 ACEEMP C[C@@H]1C[N@@H+](CCCCC#N)C[C@@H]1[NH3+] 235361170 571840706 /nfs/dbraw/zinc/84/07/06/571840706.db2.gz DIJPTHJATRXFLQ-ZJUUUORDSA-N 2 1 181.283 0.959 10 30 ACEEMP C=CC[NH2+]C1(C[NH3+])CC(OC)C1 234639542 571841436 /nfs/dbraw/zinc/84/14/36/571841436.db2.gz VNYNWTJILFPUKI-UHFFFAOYSA-N 2 1 170.256 0.268 10 30 ACEEMP CC#CCC[NH2+]C1(C[NH3+])CC(OC)C1 234639634 571842080 /nfs/dbraw/zinc/84/20/80/571842080.db2.gz DOAOMTOWNRJWSD-UHFFFAOYSA-N 2 1 196.294 0.496 10 30 ACEEMP [NH3+]CC[NH2+]CCSCCS 38671900 571855199 /nfs/dbraw/zinc/85/51/99/571855199.db2.gz KZJFYOBVXOHKRD-UHFFFAOYSA-N 2 1 180.342 0.198 10 30 ACEEMP C=CC[N@H+](CCCC[NH3+])CCOC 234656444 571862771 /nfs/dbraw/zinc/86/27/71/571862771.db2.gz HHLGENYEWFCBBH-UHFFFAOYSA-N 2 1 186.299 0.860 10 30 ACEEMP C=CC[N@@H+](CCOC)CC[C@@H](C)[NH3+] 234662333 571864419 /nfs/dbraw/zinc/86/44/19/571864419.db2.gz SJNZLWCJSIWGPP-SNVBAGLBSA-N 2 1 186.299 0.858 10 30 ACEEMP C#CCC[NH2+][C@@]1(C[NH3+])CCS[C@H]1C 235393000 571870114 /nfs/dbraw/zinc/87/01/14/571870114.db2.gz AXXPFRIIBPPPNQ-VHSXEESVSA-N 2 1 198.335 0.822 10 30 ACEEMP C=CC[N@@H+](CCOC)CC[C@H](C)[NH3+] 234665128 571867953 /nfs/dbraw/zinc/86/79/53/571867953.db2.gz SJNZLWCJSIWGPP-JTQLQIEISA-N 2 1 186.299 0.858 10 30 ACEEMP C=CC[NH2+][C@@]1(C[NH3+])CCS[C@H]1C 235392967 571870370 /nfs/dbraw/zinc/87/03/70/571870370.db2.gz GTZALRFDRMGUDA-DTWKUNHWSA-N 2 1 186.324 0.985 10 30 ACEEMP C=CC[N@H+](CCOC)CC1(C[NH3+])CC1 234680983 571875461 /nfs/dbraw/zinc/87/54/61/571875461.db2.gz HQYGPFYDYCQDNP-UHFFFAOYSA-N 2 1 198.310 0.860 10 30 ACEEMP C=CC[N@@H+](CCOC)CC1C[NH2+]C1 234681780 571877767 /nfs/dbraw/zinc/87/77/67/571877767.db2.gz ORRIXOQFSLNAKR-UHFFFAOYSA-N 2 1 184.283 0.340 10 30 ACEEMP C=CC[N@H+](CCOC)CC1C[NH2+]C1 234681780 571877770 /nfs/dbraw/zinc/87/77/70/571877770.db2.gz ORRIXOQFSLNAKR-UHFFFAOYSA-N 2 1 184.283 0.340 10 30 ACEEMP C=CC[N@H+](CCOC)C[C@@H](C)C[NH3+] 234682133 571878167 /nfs/dbraw/zinc/87/81/67/571878167.db2.gz KDALVENRGSRMLM-JTQLQIEISA-N 2 1 186.299 0.716 10 30 ACEEMP C=CC[N@@H+](CCOC)C[C@@H]1CC[NH2+]C1 234683773 571880227 /nfs/dbraw/zinc/88/02/27/571880227.db2.gz FIMGSQWQONSMBP-LLVKDONJSA-N 2 1 198.310 0.730 10 30 ACEEMP C=CC[N@H+](CCOC)C[C@@H]1CC[NH2+]C1 234683773 571880229 /nfs/dbraw/zinc/88/02/29/571880229.db2.gz FIMGSQWQONSMBP-LLVKDONJSA-N 2 1 198.310 0.730 10 30 ACEEMP C=CC[N@H+](CCOC)C[C@H](C)C[NH3+] 234686327 571884501 /nfs/dbraw/zinc/88/45/01/571884501.db2.gz KDALVENRGSRMLM-SNVBAGLBSA-N 2 1 186.299 0.716 10 30 ACEEMP C=CC[N@@H+](CCOC)C[C@H]1CC[NH2+]C1 234687410 571885389 /nfs/dbraw/zinc/88/53/89/571885389.db2.gz FIMGSQWQONSMBP-NSHDSACASA-N 2 1 198.310 0.730 10 30 ACEEMP C=CC[N@H+](CCOC)C[C@H]1CC[NH2+]C1 234687410 571885394 /nfs/dbraw/zinc/88/53/94/571885394.db2.gz FIMGSQWQONSMBP-NSHDSACASA-N 2 1 198.310 0.730 10 30 ACEEMP C[C@H]1C[N@H+](CCCCC#N)C[C@H]1[NH3+] 300047413 571888453 /nfs/dbraw/zinc/88/84/53/571888453.db2.gz DIJPTHJATRXFLQ-VHSXEESVSA-N 2 1 181.283 0.959 10 30 ACEEMP C[C@H]1C[N@@H+](CCCCC#N)C[C@H]1[NH3+] 300047413 571888454 /nfs/dbraw/zinc/88/84/54/571888454.db2.gz DIJPTHJATRXFLQ-VHSXEESVSA-N 2 1 181.283 0.959 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+](C)CCCO 300760089 571889264 /nfs/dbraw/zinc/88/92/64/571889264.db2.gz LVCVWPHXIOUKAA-UHFFFAOYSA-N 2 1 172.272 0.076 10 30 ACEEMP C=C(C[NH2+]C)C[N@@H+](C)CCCO 300760089 571889267 /nfs/dbraw/zinc/88/92/67/571889267.db2.gz LVCVWPHXIOUKAA-UHFFFAOYSA-N 2 1 172.272 0.076 10 30 ACEEMP C[C@@H]1C[N@H+](CCCCC#N)C[C@H]1[NH3+] 300047412 571890240 /nfs/dbraw/zinc/89/02/40/571890240.db2.gz DIJPTHJATRXFLQ-NXEZZACHSA-N 2 1 181.283 0.959 10 30 ACEEMP C[C@@H]1C[N@@H+](CCCCC#N)C[C@H]1[NH3+] 300047412 571890245 /nfs/dbraw/zinc/89/02/45/571890245.db2.gz DIJPTHJATRXFLQ-NXEZZACHSA-N 2 1 181.283 0.959 10 30 ACEEMP COC[C@@H](CCC[NH3+])[N@H+](C)CCC#N 234692762 571893910 /nfs/dbraw/zinc/89/39/10/571893910.db2.gz HKQTYFMXSQBHLY-SNVBAGLBSA-N 2 1 199.298 0.586 10 30 ACEEMP COC[C@@H](CCC[NH3+])[N@@H+](C)CCC#N 234692762 571893911 /nfs/dbraw/zinc/89/39/11/571893911.db2.gz HKQTYFMXSQBHLY-SNVBAGLBSA-N 2 1 199.298 0.586 10 30 ACEEMP C#CCC[NH2+][C@](C)(CC)C[NH3+] 125214667 571902298 /nfs/dbraw/zinc/90/22/98/571902298.db2.gz JMNPDVQHLUQSJM-SECBINFHSA-N 2 1 154.257 0.727 10 30 ACEEMP C=CC[N@H+](CCOC)[C@@H](C)CC[NH3+] 234718168 571903896 /nfs/dbraw/zinc/90/38/96/571903896.db2.gz LQNJOGWXEPDCRF-JTQLQIEISA-N 2 1 186.299 0.858 10 30 ACEEMP C#CCC[NH2+][C@@H](C[NH3+])C1CCC1 125176827 571905687 /nfs/dbraw/zinc/90/56/87/571905687.db2.gz GVIFQHJHVBTWFI-JTQLQIEISA-N 2 1 166.268 0.727 10 30 ACEEMP C#CC[C@@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 235435379 571906859 /nfs/dbraw/zinc/90/68/59/571906859.db2.gz XUEDBXJZSXQBIG-ZJUUUORDSA-N 2 1 166.268 0.740 10 30 ACEEMP C=C(C)C[NH2+][C@H](C[NH3+])[C@H]1CCCO1 167506633 571909896 /nfs/dbraw/zinc/90/98/96/571909896.db2.gz RLZVTZSWAUNJFL-NXEZZACHSA-N 2 1 184.283 0.658 10 30 ACEEMP C=C(C)CN[C@]1(C[NH3+])CCCN(C)C1 167503717 571911237 /nfs/dbraw/zinc/91/12/37/571911237.db2.gz NBKNKZUCBJYLIN-NSHDSACASA-N 2 1 197.326 0.575 10 30 ACEEMP C=C(C)C[NH2+][C@@H](C[NH3+])[C@H]1CCCO1 167506518 571911278 /nfs/dbraw/zinc/91/12/78/571911278.db2.gz RLZVTZSWAUNJFL-VHSXEESVSA-N 2 1 184.283 0.658 10 30 ACEEMP C=C(C)CN[C@@]1(C[NH3+])CCCN(C)C1 167503810 571911501 /nfs/dbraw/zinc/91/15/01/571911501.db2.gz NBKNKZUCBJYLIN-LLVKDONJSA-N 2 1 197.326 0.575 10 30 ACEEMP C#CCC[NH2+][C@@]1(C[NH3+])CCCOC1 125263655 571911686 /nfs/dbraw/zinc/91/16/86/571911686.db2.gz FAUGHRFHEYSRED-SNVBAGLBSA-N 2 1 182.267 0.107 10 30 ACEEMP CC#CCC[NH2+][C@@H](CC)C[NH3+] 125663717 571914067 /nfs/dbraw/zinc/91/40/67/571914067.db2.gz BRQYGYNPPXFHFW-VIFPVBQESA-N 2 1 154.257 0.727 10 30 ACEEMP CC#CC[NH2+][C@@H](C[NH3+])C1CCC1 167758072 571929384 /nfs/dbraw/zinc/92/93/84/571929384.db2.gz NYRMOMZZOXJLNA-JTQLQIEISA-N 2 1 166.268 0.727 10 30 ACEEMP CC#CC[NH2+][C@@H](C[NH3+])C(C)(C)C 167775869 571937001 /nfs/dbraw/zinc/93/70/01/571937001.db2.gz BGJQZSRURCOCPE-VIFPVBQESA-N 2 1 168.284 0.973 10 30 ACEEMP CC#CC[NH2+][C@H](C[NH3+])C(C)(C)C 167775983 571937562 /nfs/dbraw/zinc/93/75/62/571937562.db2.gz BGJQZSRURCOCPE-SECBINFHSA-N 2 1 168.284 0.973 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])CCC[C@@H](OC)C1 234754505 571938247 /nfs/dbraw/zinc/93/82/47/571938247.db2.gz WGLPLVUVDDINEK-GHMZBOCLSA-N 2 1 196.294 0.496 10 30 ACEEMP COC[C@H](CCC[NH3+])[N@H+](C)CCC#N 234762274 571941383 /nfs/dbraw/zinc/94/13/83/571941383.db2.gz HKQTYFMXSQBHLY-JTQLQIEISA-N 2 1 199.298 0.586 10 30 ACEEMP COC[C@H](CCC[NH3+])[N@@H+](C)CCC#N 234762274 571941386 /nfs/dbraw/zinc/94/13/86/571941386.db2.gz HKQTYFMXSQBHLY-JTQLQIEISA-N 2 1 199.298 0.586 10 30 ACEEMP C=C(C)C[N@H+](C)C[C@@H](CC[NH3+])OC 401386657 571941388 /nfs/dbraw/zinc/94/13/88/571941388.db2.gz MOBMXBUQCJNSIM-SNVBAGLBSA-N 2 1 186.299 0.858 10 30 ACEEMP C#CC[NH2+][C@@]1(C[NH3+])CCC[C@H](OC)C1 234768658 571942106 /nfs/dbraw/zinc/94/21/06/571942106.db2.gz WGLPLVUVDDINEK-QWRGUYRKSA-N 2 1 196.294 0.496 10 30 ACEEMP C=C(C[NH2+]CC)C[N@H+](C)CCCO 300812465 571949201 /nfs/dbraw/zinc/94/92/01/571949201.db2.gz LICLRVJEAUBZDR-UHFFFAOYSA-N 2 1 186.299 0.466 10 30 ACEEMP C=C(C[NH2+]CC)C[N@@H+](C)CCCO 300812465 571949209 /nfs/dbraw/zinc/94/92/09/571949209.db2.gz LICLRVJEAUBZDR-UHFFFAOYSA-N 2 1 186.299 0.466 10 30 ACEEMP C=C(C[NH2+]C1CC1)C[N@H+](C)CCCO 300812376 571949762 /nfs/dbraw/zinc/94/97/62/571949762.db2.gz LGABOMYREWJXJD-UHFFFAOYSA-N 2 1 198.310 0.609 10 30 ACEEMP C=C(C[NH2+]C1CC1)C[N@@H+](C)CCCO 300812376 571949765 /nfs/dbraw/zinc/94/97/65/571949765.db2.gz LGABOMYREWJXJD-UHFFFAOYSA-N 2 1 198.310 0.609 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])CCC[C@H](OC)C1 234786702 571958840 /nfs/dbraw/zinc/95/88/40/571958840.db2.gz WGLPLVUVDDINEK-WDEREUQCSA-N 2 1 196.294 0.496 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@H](OC)C1 234792702 571960387 /nfs/dbraw/zinc/96/03/87/571960387.db2.gz VYUVEHUKYMTQHV-VIFPVBQESA-N 2 1 170.256 0.222 10 30 ACEEMP C[C@@H]1CC[N@@H+](CCC/C(N)=N\O)C1 40718356 571961377 /nfs/dbraw/zinc/96/13/77/571961377.db2.gz GGUABEZFASKHJC-MRVPVSSYSA-N 2 1 185.271 0.855 10 30 ACEEMP C#CC[NH2+][C@@]1(C[NH3+])CCC[C@@H](OC)C1 234799149 571964262 /nfs/dbraw/zinc/96/42/62/571964262.db2.gz WGLPLVUVDDINEK-MNOVXSKESA-N 2 1 196.294 0.496 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@@H](OC)C1 234821852 571970394 /nfs/dbraw/zinc/97/03/94/571970394.db2.gz VYUVEHUKYMTQHV-SECBINFHSA-N 2 1 170.256 0.222 10 30 ACEEMP C#C[C@@H]1[NH2+]CCC[C@@H]1[C@@H]1CC[NH2+]1 687769854 571991702 /nfs/dbraw/zinc/99/17/02/571991702.db2.gz HIMMUSWOTCJYMM-GUBZILKMSA-N 2 1 164.252 0.350 10 30 ACEEMP C#C[C@@H]1[NH2+]CCC[C@H]1[C@H]1CC[NH2+]1 687769855 571991855 /nfs/dbraw/zinc/99/18/55/571991855.db2.gz HIMMUSWOTCJYMM-KXUCPTDWSA-N 2 1 164.252 0.350 10 30 ACEEMP C#C[C@@H]1[NH2+]CCC[C@H]1[C@@H]1CC[NH2+]1 687769857 571992040 /nfs/dbraw/zinc/99/20/40/571992040.db2.gz HIMMUSWOTCJYMM-UTLUCORTSA-N 2 1 164.252 0.350 10 30 ACEEMP C=CCN1[C@@H](CC[NH3+])C[N@H+](C)C[C@H]1C 219628573 572003644 /nfs/dbraw/zinc/00/36/44/572003644.db2.gz JOYYOFGILGQQLE-MNOVXSKESA-N 2 1 197.326 0.526 10 30 ACEEMP C=CC[N@@H+]1C[C@@H](CC[NH3+])N(C)C[C@@H]1C 219625558 572004379 /nfs/dbraw/zinc/00/43/79/572004379.db2.gz VOHJBTPTAWMFGH-WDEREUQCSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CCN1[C@H](C[NH3+])C[N@@H+](C)CC1(C)C 219629359 572005165 /nfs/dbraw/zinc/00/51/65/572005165.db2.gz QWCZJEYRZNKXND-SNVBAGLBSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CCN1[C@H](C[NH3+])C[N@H+](C)CC1(C)C 219629359 572005168 /nfs/dbraw/zinc/00/51/68/572005168.db2.gz QWCZJEYRZNKXND-SNVBAGLBSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CC[NH+]1CCN(C(C)(C)C[NH3+])CC1 219622179 572005597 /nfs/dbraw/zinc/00/55/97/572005597.db2.gz IOFVJPNCGYXMBI-UHFFFAOYSA-N 2 1 197.326 0.527 10 30 ACEEMP C=CCN1CC[C@H](C)[N@@H+](C)C[C@H]1C[NH3+] 219634336 572006151 /nfs/dbraw/zinc/00/61/51/572006151.db2.gz MOOVDXUFCICNRZ-WDEREUQCSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CCN1CC[C@H](C)[N@H+](C)C[C@H]1C[NH3+] 219634336 572006153 /nfs/dbraw/zinc/00/61/53/572006153.db2.gz MOOVDXUFCICNRZ-WDEREUQCSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H](C)N(C)[C@@H](C[NH3+])C1 219633911 572006798 /nfs/dbraw/zinc/00/67/98/572006798.db2.gz QSDNSOAEVBVNHG-MNOVXSKESA-N 2 1 197.326 0.526 10 30 ACEEMP C=CCN1C[C@H](C)C[N@@H+](C)C[C@@H]1C[NH3+] 219633569 572007226 /nfs/dbraw/zinc/00/72/26/572007226.db2.gz SLEGBDVQHLUAQA-MNOVXSKESA-N 2 1 197.326 0.383 10 30 ACEEMP C=CCN1C[C@H](C)C[N@H+](C)C[C@@H]1C[NH3+] 219633569 572007227 /nfs/dbraw/zinc/00/72/27/572007227.db2.gz SLEGBDVQHLUAQA-MNOVXSKESA-N 2 1 197.326 0.383 10 30 ACEEMP C=CC[N@H+]1C[C@@H](C)CN(C)[C@H](C[NH3+])C1 219633303 572007707 /nfs/dbraw/zinc/00/77/07/572007707.db2.gz MJRDWLDLNLGCDC-WDEREUQCSA-N 2 1 197.326 0.383 10 30 ACEEMP C#CC[N@H+](C)CC[C@@H](C)CC[NH3+] 393448732 572007713 /nfs/dbraw/zinc/00/77/13/572007713.db2.gz JWTOJFOHRRHBGX-JTQLQIEISA-N 2 1 168.284 0.926 10 30 ACEEMP C#CC[N@H+](C)CC[C@H](C)CC[NH3+] 393448733 572007745 /nfs/dbraw/zinc/00/77/45/572007745.db2.gz JWTOJFOHRRHBGX-SNVBAGLBSA-N 2 1 168.284 0.926 10 30 ACEEMP C=CCN1CC[C@@H](C)[N@@H+](C)C[C@H]1C[NH3+] 219634268 572008115 /nfs/dbraw/zinc/00/81/15/572008115.db2.gz MOOVDXUFCICNRZ-GHMZBOCLSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CCN1CC[C@@H](C)[N@H+](C)C[C@H]1C[NH3+] 219634268 572008116 /nfs/dbraw/zinc/00/81/16/572008116.db2.gz MOOVDXUFCICNRZ-GHMZBOCLSA-N 2 1 197.326 0.526 10 30 ACEEMP C#C[C@H](C)[NH2+][C@H](C[NH3+])[C@H]1CCSC1 300231137 572012697 /nfs/dbraw/zinc/01/26/97/572012697.db2.gz GDVYWSJKGWGDJK-LPEHRKFASA-N 2 1 198.335 0.678 10 30 ACEEMP C#C[C@H](C)[NH2+][C@@H](C[NH3+])[C@H]1CCSC1 300231136 572013897 /nfs/dbraw/zinc/01/38/97/572013897.db2.gz GDVYWSJKGWGDJK-GUBZILKMSA-N 2 1 198.335 0.678 10 30 ACEEMP C=CC[NH2+]CCN1CC[N@H+](C)C[C@@H]1C 235581712 572025661 /nfs/dbraw/zinc/02/56/61/572025661.db2.gz MFWYRNKQFNUCDI-NSHDSACASA-N 2 1 197.326 0.398 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@H](C[NH2+]C)C1 82419888 572026293 /nfs/dbraw/zinc/02/62/93/572026293.db2.gz RMGOXKMFDVVUGB-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CCC[N@H+](C)C[C@@H]1CC[NH+](C)C1 82494063 572028969 /nfs/dbraw/zinc/02/89/69/572028969.db2.gz TUYVJNHNFCSYHR-NSHDSACASA-N 2 1 180.295 0.893 10 30 ACEEMP C#CCC[NH+](C)C[C@@H]1CC[N@H+](C)C1 82494063 572028970 /nfs/dbraw/zinc/02/89/70/572028970.db2.gz TUYVJNHNFCSYHR-NSHDSACASA-N 2 1 180.295 0.893 10 30 ACEEMP C#CCC[NH+](C)C[C@@H]1CC[N@@H+](C)C1 82494063 572028973 /nfs/dbraw/zinc/02/89/73/572028973.db2.gz TUYVJNHNFCSYHR-NSHDSACASA-N 2 1 180.295 0.893 10 30 ACEEMP C#CCC[NH2+]C[C@@H]1CC[N@H+](CC)C1 82496917 572029644 /nfs/dbraw/zinc/02/96/44/572029644.db2.gz GANHXQDFTZEUMO-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#CCC[NH2+]C[C@@H]1CC[N@H+](C)C1 82496920 572029434 /nfs/dbraw/zinc/02/94/34/572029434.db2.gz RUSGLJCKSFNCHO-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CCC[NH2+]C[C@H]1CC[N@H+](C)C1 82496919 572029835 /nfs/dbraw/zinc/02/98/35/572029835.db2.gz RUSGLJCKSFNCHO-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CCC[N@H+](C)C[C@H]1CC[NH+](C)C1 82494062 572030140 /nfs/dbraw/zinc/03/01/40/572030140.db2.gz TUYVJNHNFCSYHR-LLVKDONJSA-N 2 1 180.295 0.893 10 30 ACEEMP C#CCC[NH+](C)C[C@H]1CC[N@H+](C)C1 82494062 572030141 /nfs/dbraw/zinc/03/01/41/572030141.db2.gz TUYVJNHNFCSYHR-LLVKDONJSA-N 2 1 180.295 0.893 10 30 ACEEMP C#CCC[NH+](C)C[C@H]1CC[N@@H+](C)C1 82494062 572030144 /nfs/dbraw/zinc/03/01/44/572030144.db2.gz TUYVJNHNFCSYHR-LLVKDONJSA-N 2 1 180.295 0.893 10 30 ACEEMP C#CCC[NH2+]C[C@@H]1CCC[N@H+](C)C1 82497021 572032077 /nfs/dbraw/zinc/03/20/77/572032077.db2.gz YCMPEFFCFIEDFL-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#CCC[NH2+]C[C@H]1CCC[N@H+](C)C1 82497020 572033426 /nfs/dbraw/zinc/03/34/26/572033426.db2.gz YCMPEFFCFIEDFL-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP C[C@H]1C[N@H+](CCCCC#N)C[C@@H]1[NH3+] 235586107 572033563 /nfs/dbraw/zinc/03/35/63/572033563.db2.gz DIJPTHJATRXFLQ-UWVGGRQHSA-N 2 1 181.283 0.959 10 30 ACEEMP C[C@H]1C[N@@H+](CCCCC#N)C[C@@H]1[NH3+] 235586107 572033567 /nfs/dbraw/zinc/03/35/67/572033567.db2.gz DIJPTHJATRXFLQ-UWVGGRQHSA-N 2 1 181.283 0.959 10 30 ACEEMP C=CC[NH2+]CCN1CC[N@@H+](C)[C@H](C)C1 82485229 572038656 /nfs/dbraw/zinc/03/86/56/572038656.db2.gz NPUCMXKBLXVIJT-LLVKDONJSA-N 2 1 197.326 0.398 10 30 ACEEMP C=CC[N@H+]1CC[C@H](C)[NH2+]C[C@H]1CCO 219718741 572041952 /nfs/dbraw/zinc/04/19/52/572041952.db2.gz NROBKHQILFZKBV-WDEREUQCSA-N 2 1 198.310 0.607 10 30 ACEEMP C=CC[N@@H+]1CC[C@H](C)[NH2+]C[C@H]1CCO 219718741 572041954 /nfs/dbraw/zinc/04/19/54/572041954.db2.gz NROBKHQILFZKBV-WDEREUQCSA-N 2 1 198.310 0.607 10 30 ACEEMP C=CC[N@H+]1[C@@H](CCO)C[NH2+]CC[C@H]1C 219709883 572042039 /nfs/dbraw/zinc/04/20/39/572042039.db2.gz IXGVOGWPAHHANK-MNOVXSKESA-N 2 1 198.310 0.607 10 30 ACEEMP C#CCCC[N@H+]1C[C@@H]([NH3+])[C@H](C)C1 300048204 572044117 /nfs/dbraw/zinc/04/41/17/572044117.db2.gz IFCHXWFEEDEZPG-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[NH2+][C@H](C)C1 300055067 572047054 /nfs/dbraw/zinc/04/70/54/572047054.db2.gz AEMHVLBWSPPICZ-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[C@H](C)[NH2+]C[C@H]1CCC[NH2+]1 235077763 572052473 /nfs/dbraw/zinc/05/24/73/572052473.db2.gz XUEDBXJZSXQBIG-VHSXEESVSA-N 2 1 166.268 0.740 10 30 ACEEMP C#CC[C@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 235077148 572052744 /nfs/dbraw/zinc/05/27/44/572052744.db2.gz XUEDBXJZSXQBIG-UWVGGRQHSA-N 2 1 166.268 0.740 10 30 ACEEMP C#CCC[N@H+](C)CCC[NH+](C)C 82543093 572054759 /nfs/dbraw/zinc/05/47/59/572054759.db2.gz VQKSZQVNDNDJSM-UHFFFAOYSA-N 2 1 168.284 0.893 10 30 ACEEMP C[N@H+](CCCC#N)C1CC[NH2+]CC1 36301388 572056598 /nfs/dbraw/zinc/05/65/98/572056598.db2.gz RGIQKKGPCKAHEB-UHFFFAOYSA-N 2 1 181.283 0.974 10 30 ACEEMP C[N@@H+](CCCC#N)C1CC[NH2+]CC1 36301388 572056601 /nfs/dbraw/zinc/05/66/01/572056601.db2.gz RGIQKKGPCKAHEB-UHFFFAOYSA-N 2 1 181.283 0.974 10 30 ACEEMP C#CCCC[N@@H+]1C[C@H](C)[C@H]([NH3+])C1 300048205 572057519 /nfs/dbraw/zinc/05/75/19/572057519.db2.gz IFCHXWFEEDEZPG-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[NH2+][C@H](C)C1 300055068 572060385 /nfs/dbraw/zinc/06/03/85/572060385.db2.gz AEMHVLBWSPPICZ-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C=CC[N@H+](CCC[NH2+]C)CCOC 234391772 572076708 /nfs/dbraw/zinc/07/67/08/572076708.db2.gz GUOWKSXNOHYDNO-UHFFFAOYSA-N 2 1 186.299 0.730 10 30 ACEEMP C=CC[N@@H+](CCC[NH2+]C)CCOC 234391772 572076712 /nfs/dbraw/zinc/07/67/12/572076712.db2.gz GUOWKSXNOHYDNO-UHFFFAOYSA-N 2 1 186.299 0.730 10 30 ACEEMP C[N@@H+](CCC/C(N)=N/O)C1CC1 37081174 572084824 /nfs/dbraw/zinc/08/48/24/572084824.db2.gz ZOYYXSQURNCNPW-UHFFFAOYSA-N 2 1 171.244 0.607 10 30 ACEEMP CC(=[NH2+])NC(C)=[NH2+] 34562697 572092165 /nfs/dbraw/zinc/09/21/65/572092165.db2.gz GXZZJBFGPNHSMR-UHFFFAOYSA-N 2 1 99.137 0.361 10 30 ACEEMP CCC[N@@H+](C)CCC/C(N)=N/O 37098467 572094335 /nfs/dbraw/zinc/09/43/35/572094335.db2.gz JEUQJFBQJHVHRW-UHFFFAOYSA-N 2 1 173.260 0.855 10 30 ACEEMP C=CC[NH2+][C@]1(C[NH3+])CCS[C@@H]1C 235625246 572109459 /nfs/dbraw/zinc/10/94/59/572109459.db2.gz GTZALRFDRMGUDA-BDAKNGLRSA-N 2 1 186.324 0.985 10 30 ACEEMP C#CCC[NH2+][C@]1(C[NH3+])CCS[C@@H]1C 235625287 572109725 /nfs/dbraw/zinc/10/97/25/572109725.db2.gz AXXPFRIIBPPPNQ-ZJUUUORDSA-N 2 1 198.335 0.822 10 30 ACEEMP C=CC[N@H+](CCO)C[C@@H]1CCC[NH2+]C1 220154339 572114767 /nfs/dbraw/zinc/11/47/67/572114767.db2.gz CPKZVSOMODEFCD-LLVKDONJSA-N 2 1 198.310 0.466 10 30 ACEEMP C=CC[N@H+](CCO)C[C@@H]1CC[C@@H]([NH3+])C1 220156178 572115561 /nfs/dbraw/zinc/11/55/61/572115561.db2.gz MITGAQUBNMEWRV-GHMZBOCLSA-N 2 1 198.310 0.594 10 30 ACEEMP C#CC[N@H+](CC)CC[C@H](C[NH3+])OCC 300947824 572119718 /nfs/dbraw/zinc/11/97/18/572119718.db2.gz GWKIZYFVRRJKCE-LLVKDONJSA-N 2 1 198.310 0.695 10 30 ACEEMP C#CC[N@H+](CC)CC[C@@H](C[NH3+])OCC 300947826 572121283 /nfs/dbraw/zinc/12/12/83/572121283.db2.gz GWKIZYFVRRJKCE-NSHDSACASA-N 2 1 198.310 0.695 10 30 ACEEMP C=CC[NH2+][C@@]1(C[NH3+])CCOC[C@@H]1C 300951350 572127675 /nfs/dbraw/zinc/12/76/75/572127675.db2.gz FLULVJXRTMDOTK-VHSXEESVSA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[N@H+](CCO)CC1(C[NH3+])CC1 220165260 572127846 /nfs/dbraw/zinc/12/78/46/572127846.db2.gz SYRWYRRYFNDLDH-UHFFFAOYSA-N 2 1 184.283 0.206 10 30 ACEEMP C=CC[NH2+][C@@]1(C[NH3+])CCOC[C@H]1C 300951343 572128030 /nfs/dbraw/zinc/12/80/30/572128030.db2.gz FLULVJXRTMDOTK-NXEZZACHSA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[NH2+][C@]1(C[NH3+])CCOC[C@H]1C 300951352 572129811 /nfs/dbraw/zinc/12/98/11/572129811.db2.gz FLULVJXRTMDOTK-ZJUUUORDSA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[NH2+][C@]1(C[NH3+])CCOC[C@@H]1C 300951346 572130097 /nfs/dbraw/zinc/13/00/97/572130097.db2.gz FLULVJXRTMDOTK-UWVGGRQHSA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[N@H+](CCO)C[C@@H]1C=C[C@@H]([NH3+])C1 220167578 572130525 /nfs/dbraw/zinc/13/05/25/572130525.db2.gz CWPZEUXPALFQIJ-GHMZBOCLSA-N 2 1 196.294 0.370 10 30 ACEEMP C=CC[N@H+](CCO)C[C@H]1C=C[C@@H]([NH3+])C1 220167648 572130864 /nfs/dbraw/zinc/13/08/64/572130864.db2.gz CWPZEUXPALFQIJ-WDEREUQCSA-N 2 1 196.294 0.370 10 30 ACEEMP C=CC[N@@H+]1CCO[C@@H](CC[NH3+])C1 71496532 572131537 /nfs/dbraw/zinc/13/15/37/572131537.db2.gz RUIFBCUOFQRBOJ-VIFPVBQESA-N 2 1 170.256 0.222 10 30 ACEEMP C=CC[N@H+]1CCO[C@@H](CC[NH3+])C1 71496532 572131539 /nfs/dbraw/zinc/13/15/39/572131539.db2.gz RUIFBCUOFQRBOJ-VIFPVBQESA-N 2 1 170.256 0.222 10 30 ACEEMP C=C(C[NH2+]C)CN1CC[N@@H+](C)C[C@H]1C 300355687 572132269 /nfs/dbraw/zinc/13/22/69/572132269.db2.gz QNTGVVITFCNOMF-LLVKDONJSA-N 2 1 197.326 0.398 10 30 ACEEMP N#CCC[N@@H+]1CCC[C@H](CC[NH3+])C1 69724459 572134652 /nfs/dbraw/zinc/13/46/52/572134652.db2.gz FESDEBMGILHQMC-SNVBAGLBSA-N 2 1 181.283 0.961 10 30 ACEEMP N#CCC[NH+]1CCC(CC[NH3+])CC1 69730041 572135809 /nfs/dbraw/zinc/13/58/09/572135809.db2.gz BCGRVQSWZHDGKC-UHFFFAOYSA-N 2 1 181.283 0.961 10 30 ACEEMP C=CC[N@H+](CCO)CC[C@H]([NH3+])CC 220168536 572137407 /nfs/dbraw/zinc/13/74/07/572137407.db2.gz LFQGLGKZWPLLSY-SNVBAGLBSA-N 2 1 186.299 0.594 10 30 ACEEMP N#CCC[N@@H+]1CCC[C@@H](CC[NH3+])C1 69724460 572138049 /nfs/dbraw/zinc/13/80/49/572138049.db2.gz FESDEBMGILHQMC-JTQLQIEISA-N 2 1 181.283 0.961 10 30 ACEEMP C=C(C)C[NH2+][C@]1(C[NH3+])CCOC[C@H]1C 300954442 572140630 /nfs/dbraw/zinc/14/06/30/572140630.db2.gz FRPBIDBBZXSGCA-MNOVXSKESA-N 2 1 198.310 0.906 10 30 ACEEMP C=C(C)C[NH2+][C@]1(C[NH3+])CCOC[C@@H]1C 300954445 572141635 /nfs/dbraw/zinc/14/16/35/572141635.db2.gz FRPBIDBBZXSGCA-QWRGUYRKSA-N 2 1 198.310 0.906 10 30 ACEEMP C#CCC[NH2+]CCn1cc[nH+]c1C 69790598 572144554 /nfs/dbraw/zinc/14/45/54/572144554.db2.gz WVKZRPGKAYFVCU-UHFFFAOYSA-N 2 1 177.251 0.804 10 30 ACEEMP C=CC[N@H+]1C[C@H](CC[NH3+])O[C@H](C)C1 71499555 572157661 /nfs/dbraw/zinc/15/76/61/572157661.db2.gz BHODGYDVYHNBRC-ZJUUUORDSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[N@@H+]1C[C@H](C)O[C@@H](CC[NH3+])C1 71499557 572158719 /nfs/dbraw/zinc/15/87/19/572158719.db2.gz BHODGYDVYHNBRC-UWVGGRQHSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[N@H+](CCO)C[C@H]1CC[NH2+]C1 220169165 572160591 /nfs/dbraw/zinc/16/05/91/572160591.db2.gz LQRIUYBTVMQDNV-JTQLQIEISA-N 2 1 184.283 0.076 10 30 ACEEMP C=C(C[NH3+])CN1CC[N@H+](C)C[C@H]1C 300355518 572166918 /nfs/dbraw/zinc/16/69/18/572166918.db2.gz PIAXJVYXHXKDCU-SNVBAGLBSA-N 2 1 183.299 0.137 10 30 ACEEMP C=CCC[NH2+][C@@]1(C[NH3+])CCOC[C@H]1C 300961035 572176998 /nfs/dbraw/zinc/17/69/98/572176998.db2.gz GGBZPEMPBOWOJY-GHMZBOCLSA-N 2 1 198.310 0.906 10 30 ACEEMP C=CCC[NH2+][C@]1(C[NH3+])CCOC[C@H]1C 300961038 572177020 /nfs/dbraw/zinc/17/70/20/572177020.db2.gz GGBZPEMPBOWOJY-MNOVXSKESA-N 2 1 198.310 0.906 10 30 ACEEMP C=CCC[NH2+][C@@]1(C[NH3+])CCOC[C@@H]1C 300961042 572177515 /nfs/dbraw/zinc/17/75/15/572177515.db2.gz GGBZPEMPBOWOJY-WDEREUQCSA-N 2 1 198.310 0.906 10 30 ACEEMP C=CC[N@H+](CCO)[C@@H]1CC[C@@H]1C[NH3+] 220224782 572194789 /nfs/dbraw/zinc/19/47/89/572194789.db2.gz YVLXOIVWGCRIDZ-NXEZZACHSA-N 2 1 184.283 0.204 10 30 ACEEMP C#CCC[NH2+][C@@]1(C[NH3+])CCS[C@@H]1C 235669250 572217423 /nfs/dbraw/zinc/21/74/23/572217423.db2.gz AXXPFRIIBPPPNQ-NXEZZACHSA-N 2 1 198.335 0.822 10 30 ACEEMP C=C(C)CC[NH2+][C@@H](C[NH3+])[C@@H]1CCOC1 687796406 572217515 /nfs/dbraw/zinc/21/75/15/572217515.db2.gz JQEHMEWUEBQPTC-MNOVXSKESA-N 2 1 198.310 0.906 10 30 ACEEMP C=C(C)CC[NH2+][C@@H](C[NH3+])[C@H]1CCOC1 687796407 572217576 /nfs/dbraw/zinc/21/75/76/572217576.db2.gz JQEHMEWUEBQPTC-QWRGUYRKSA-N 2 1 198.310 0.906 10 30 ACEEMP C=C(C)CC[NH2+][C@H](C[NH3+])CC(=O)NC 687796434 572218184 /nfs/dbraw/zinc/21/81/84/572218184.db2.gz OVKRYGLRUJEGJZ-VIFPVBQESA-N 2 1 199.298 0.006 10 30 ACEEMP C=C(C)CC[NH2+][C@](C)(C[NH3+])COC 687796449 572217772 /nfs/dbraw/zinc/21/77/72/572217772.db2.gz UAVAWOSLKZSGHM-SNVBAGLBSA-N 2 1 186.299 0.906 10 30 ACEEMP C=C(C)CC[NH2+][C@H](C[NH3+])[C@@H]1CCOC1 687796405 572217881 /nfs/dbraw/zinc/21/78/81/572217881.db2.gz JQEHMEWUEBQPTC-GHMZBOCLSA-N 2 1 198.310 0.906 10 30 ACEEMP C=C(C)CC[NH2+][C@]1(C[NH3+])CCN(C)C1 687796461 572217969 /nfs/dbraw/zinc/21/79/69/572217969.db2.gz YKIZLTWTYNDBGT-NSHDSACASA-N 2 1 197.326 0.575 10 30 ACEEMP C=CC[NH2+][C@@]1(C[NH3+])CCS[C@@H]1C 235669228 572218008 /nfs/dbraw/zinc/21/80/08/572218008.db2.gz GTZALRFDRMGUDA-RKDXNWHRSA-N 2 1 186.324 0.985 10 30 ACEEMP C=C(C)CC[NH2+][C@@]1(C[NH3+])CCN(C)C1 687796460 572218253 /nfs/dbraw/zinc/21/82/53/572218253.db2.gz YKIZLTWTYNDBGT-LLVKDONJSA-N 2 1 197.326 0.575 10 30 ACEEMP C=C(C)CC[NH2+][C@@H](C[NH3+])COC 687796428 572218284 /nfs/dbraw/zinc/21/82/84/572218284.db2.gz OKMBFEBXVOHDNT-VIFPVBQESA-N 2 1 172.272 0.516 10 30 ACEEMP C=C(C)CC[NH2+][C@@]1(C[NH3+])CCOC1 687796430 572218882 /nfs/dbraw/zinc/21/88/82/572218882.db2.gz OOXPHZBTYLVSQN-SNVBAGLBSA-N 2 1 184.283 0.660 10 30 ACEEMP C=C(C)CC[NH2+][C@@](C)(C[NH3+])COC 687796448 572218967 /nfs/dbraw/zinc/21/89/67/572218967.db2.gz UAVAWOSLKZSGHM-JTQLQIEISA-N 2 1 186.299 0.906 10 30 ACEEMP C=C(C)CC[NH2+][C@@H](C[NH3+])CC(=O)NC 687796433 572219198 /nfs/dbraw/zinc/21/91/98/572219198.db2.gz OVKRYGLRUJEGJZ-SECBINFHSA-N 2 1 199.298 0.006 10 30 ACEEMP C=C(C)CC[NH2+][C@H](C[NH3+])[C@H]1CCOC1 687796408 572219452 /nfs/dbraw/zinc/21/94/52/572219452.db2.gz JQEHMEWUEBQPTC-WDEREUQCSA-N 2 1 198.310 0.906 10 30 ACEEMP C=C(C)CC[NH2+][C@H](C[NH3+])COC 687796427 572219977 /nfs/dbraw/zinc/21/99/77/572219977.db2.gz OKMBFEBXVOHDNT-SECBINFHSA-N 2 1 172.272 0.516 10 30 ACEEMP C=C(C)CC[NH2+][C@]1(C[NH3+])CCOC1 687796429 572220036 /nfs/dbraw/zinc/22/00/36/572220036.db2.gz OOXPHZBTYLVSQN-JTQLQIEISA-N 2 1 184.283 0.660 10 30 ACEEMP C#C[C@H]([NH2+][C@H](C)C[NH3+])C(C)C 300925602 572229905 /nfs/dbraw/zinc/22/99/05/572229905.db2.gz NGAIADFAYCWHNE-BDAKNGLRSA-N 2 1 154.257 0.581 10 30 ACEEMP C=CCn1cc[nH+]c1N1CC[C@H]([NH3+])C1 236315762 572327843 /nfs/dbraw/zinc/32/78/43/572327843.db2.gz YLKXWVOTLZYABD-VIFPVBQESA-N 2 1 192.266 0.607 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@@H](O)CC[C@@H]1C 307076933 572331021 /nfs/dbraw/zinc/33/10/21/572331021.db2.gz DAXNAKXOBDDNEQ-UWVGGRQHSA-N 2 1 184.283 0.347 10 30 ACEEMP C#CCC[N@H+](C)C[C@H]1CO[C@H](C[NH3+])C1 713867795 572346560 /nfs/dbraw/zinc/34/65/60/572346560.db2.gz QBFGFWRKEGXDPE-QWRGUYRKSA-N 2 1 196.294 0.305 10 30 ACEEMP C#CCC[N@H+](C)C[C@@H]1CO[C@@H](C[NH3+])C1 713867791 572347631 /nfs/dbraw/zinc/34/76/31/572347631.db2.gz QBFGFWRKEGXDPE-GHMZBOCLSA-N 2 1 196.294 0.305 10 30 ACEEMP C#CCC[N@H+](C)C[C@H]1CO[C@@H](C[NH3+])C1 713867798 572349289 /nfs/dbraw/zinc/34/92/89/572349289.db2.gz QBFGFWRKEGXDPE-WDEREUQCSA-N 2 1 196.294 0.305 10 30 ACEEMP C[NH+]1CC[C@@H](C[N@@H+](C)CCS)C1 87052019 572349657 /nfs/dbraw/zinc/34/96/57/572349657.db2.gz YUDSCDSFGJWUTR-SECBINFHSA-N 2 1 188.340 0.800 10 30 ACEEMP C[NH+](CCS)C[C@@H]1CC[N@H+](C)C1 87052019 572349661 /nfs/dbraw/zinc/34/96/61/572349661.db2.gz YUDSCDSFGJWUTR-SECBINFHSA-N 2 1 188.340 0.800 10 30 ACEEMP C[NH+](CCS)C[C@@H]1CC[N@@H+](C)C1 87052019 572349663 /nfs/dbraw/zinc/34/96/63/572349663.db2.gz YUDSCDSFGJWUTR-SECBINFHSA-N 2 1 188.340 0.800 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])C[C@@H](C)[C@@H]1C 307156531 572350601 /nfs/dbraw/zinc/35/06/01/572350601.db2.gz GENRLJMAFAAFSA-UTLUCORTSA-N 2 1 166.268 0.583 10 30 ACEEMP C[NH+](C)CCC[N@H+](C)CCS 87053020 572351481 /nfs/dbraw/zinc/35/14/81/572351481.db2.gz JCSQEFOGSQJQAU-UHFFFAOYSA-N 2 1 176.329 0.800 10 30 ACEEMP C[NH+](C)CCC[N@@H+](C)CCS 87053020 572351485 /nfs/dbraw/zinc/35/14/85/572351485.db2.gz JCSQEFOGSQJQAU-UHFFFAOYSA-N 2 1 176.329 0.800 10 30 ACEEMP C#CC[NH2+][C@]1(CN)C[C@H](C)[C@@H]1C 307156530 572354624 /nfs/dbraw/zinc/35/46/24/572354624.db2.gz GENRLJMAFAAFSA-GUBZILKMSA-N 2 1 166.268 0.583 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])C[C@H](C)[C@@H]1C 307156530 572354629 /nfs/dbraw/zinc/35/46/29/572354629.db2.gz GENRLJMAFAAFSA-GUBZILKMSA-N 2 1 166.268 0.583 10 30 ACEEMP C=CC[C@@H]([NH3+])c1nnc(C2C[NH2+]C2)o1 238650023 572356038 /nfs/dbraw/zinc/35/60/38/572356038.db2.gz JNMWOCMGHGFYBX-SSDOTTSWSA-N 2 1 194.238 0.332 10 30 ACEEMP C#CC[N@@H+](C)C/C=C/C[NH3+] 307174652 572356750 /nfs/dbraw/zinc/35/67/50/572356750.db2.gz QVCOORKGXDDQJN-SNAWJCMRSA-N 2 1 138.214 0.066 10 30 ACEEMP CC#CC[NH2+][C@@]1(C[NH3+])CCOC[C@@H]1C 300936243 572358842 /nfs/dbraw/zinc/35/88/42/572358842.db2.gz DHTOXZQACMTGNG-WDEREUQCSA-N 2 1 196.294 0.353 10 30 ACEEMP Cc1[nH+]ccn1CCSC(N)=[NH+]N 83590373 572359985 /nfs/dbraw/zinc/35/99/85/572359985.db2.gz WCOFAHWXTPKUFM-UHFFFAOYSA-N 2 1 199.283 0.113 10 30 ACEEMP CC#CC[NH2+][C@@]1(C[NH3+])CCOC[C@H]1C 300936230 572360998 /nfs/dbraw/zinc/36/09/98/572360998.db2.gz DHTOXZQACMTGNG-GHMZBOCLSA-N 2 1 196.294 0.353 10 30 ACEEMP CC(C)(C#N)CCC[NH2+]CC[NH3+] 83641016 572362709 /nfs/dbraw/zinc/36/27/09/572362709.db2.gz CCSDZGZUFMVQJH-UHFFFAOYSA-N 2 1 169.272 0.865 10 30 ACEEMP C#C[C@@H]([NH2+][C@H](C)C[NH3+])C(C)C 300925607 572367690 /nfs/dbraw/zinc/36/76/90/572367690.db2.gz NGAIADFAYCWHNE-RKDXNWHRSA-N 2 1 154.257 0.581 10 30 ACEEMP C#CC[NH2+]C(CC)(CC)C[NH3+] 83758901 572380934 /nfs/dbraw/zinc/38/09/34/572380934.db2.gz SKABPOQPFUTEOM-UHFFFAOYSA-N 2 1 154.257 0.727 10 30 ACEEMP C#CC[NH2+][C@@H](C[NH3+])CC(C)C 83758955 572381389 /nfs/dbraw/zinc/38/13/89/572381389.db2.gz TWQRTOFIFWPNEA-SECBINFHSA-N 2 1 154.257 0.583 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])CC(C)C 83758954 572381834 /nfs/dbraw/zinc/38/18/34/572381834.db2.gz TWQRTOFIFWPNEA-VIFPVBQESA-N 2 1 154.257 0.583 10 30 ACEEMP C#CC[NH2+][C@@H](C[NH3+])CCCC 83759051 572383527 /nfs/dbraw/zinc/38/35/27/572383527.db2.gz GYLDXKGGUHRPNU-SECBINFHSA-N 2 1 154.257 0.727 10 30 ACEEMP C=C1CC[NH+](C[C@H]2CNCCO2)CC1 307171012 572384326 /nfs/dbraw/zinc/38/43/26/572384326.db2.gz BNRCNEASUGFZAI-LLVKDONJSA-N 2 1 196.294 0.627 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])C(CC)CC 83759071 572385020 /nfs/dbraw/zinc/38/50/20/572385020.db2.gz MKLNXLSEQBSWFK-SNVBAGLBSA-N 2 1 168.284 0.973 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])[C@@H](C)CC 83759039 572385123 /nfs/dbraw/zinc/38/51/23/572385123.db2.gz DFCHSKVUZZOFIF-DTWKUNHWSA-N 2 1 154.257 0.583 10 30 ACEEMP C#CC[NH2+][C@@H](C[NH3+])C(CC)CC 83759072 572387131 /nfs/dbraw/zinc/38/71/31/572387131.db2.gz MKLNXLSEQBSWFK-JTQLQIEISA-N 2 1 168.284 0.973 10 30 ACEEMP C#CC[NH2+][C@@H](C[NH3+])[C@@H](C)CC 83759041 572386109 /nfs/dbraw/zinc/38/61/09/572386109.db2.gz DFCHSKVUZZOFIF-IUCAKERBSA-N 2 1 154.257 0.583 10 30 ACEEMP C=CCN[C@@]1(C[NH3+])CC[N@H+](C(C)C)C1 83759132 572386341 /nfs/dbraw/zinc/38/63/41/572386341.db2.gz KYJRXYXMNVYOEN-LLVKDONJSA-N 2 1 197.326 0.574 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])CCCC 83759050 572387171 /nfs/dbraw/zinc/38/71/71/572387171.db2.gz GYLDXKGGUHRPNU-VIFPVBQESA-N 2 1 154.257 0.727 10 30 ACEEMP C=CCN[C@]1(C[NH3+])CC[N@H+](C(C)C)C1 83759131 572387326 /nfs/dbraw/zinc/38/73/26/572387326.db2.gz KYJRXYXMNVYOEN-NSHDSACASA-N 2 1 197.326 0.574 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])[C@@H]1CCCOC1 83759401 572388955 /nfs/dbraw/zinc/38/89/55/572388955.db2.gz MFMZDTNSXHMQMM-ZJUUUORDSA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])[C@H]1CCCOC1 83759403 572389019 /nfs/dbraw/zinc/38/90/19/572389019.db2.gz MFMZDTNSXHMQMM-UWVGGRQHSA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[NH2+][C@H](C[NH3+])C1CCOCC1 83759297 572390588 /nfs/dbraw/zinc/39/05/88/572390588.db2.gz SWRZFVZRUJNISL-SNVBAGLBSA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])C1CCOCC1 83759294 572392273 /nfs/dbraw/zinc/39/22/73/572392273.db2.gz SWRZFVZRUJNISL-JTQLQIEISA-N 2 1 184.283 0.516 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])[C@@H](C)CCC 83758823 572394511 /nfs/dbraw/zinc/39/45/11/572394511.db2.gz LXOARBVKVJSDBR-VHSXEESVSA-N 2 1 168.284 0.973 10 30 ACEEMP C#CC[NH2+][C@](CC)(C[NH3+])C1CC1 83758793 572393836 /nfs/dbraw/zinc/39/38/36/572393836.db2.gz JNPRODNECXLRIZ-SNVBAGLBSA-N 2 1 166.268 0.727 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])C[C@H](C)[C@H]1C 307156528 572394023 /nfs/dbraw/zinc/39/40/23/572394023.db2.gz GENRLJMAFAAFSA-AEJSXWLSSA-N 2 1 166.268 0.583 10 30 ACEEMP C#CCN[C@]1(C[NH3+])CC[N@H+](C(C)C)C1 83758725 572394133 /nfs/dbraw/zinc/39/41/33/572394133.db2.gz GOHDNTRIXWLLHG-NSHDSACASA-N 2 1 195.310 0.021 10 30 ACEEMP C=CCN[C@]1(C[NH3+])CCC[N@H+](C)CC1 83759822 572394399 /nfs/dbraw/zinc/39/43/99/572394399.db2.gz ZJHNZSLMJSAVDH-LLVKDONJSA-N 2 1 197.326 0.575 10 30 ACEEMP C#CCN[C@@]1(C[NH3+])CC[N@H+](C(C)C)C1 83758726 572394425 /nfs/dbraw/zinc/39/44/25/572394425.db2.gz GOHDNTRIXWLLHG-LLVKDONJSA-N 2 1 195.310 0.021 10 30 ACEEMP C=CC[NH2+][C@@]1(C[NH3+])CCCSC1 83759625 572394694 /nfs/dbraw/zinc/39/46/94/572394694.db2.gz YXWHIGGNEDPFIL-SECBINFHSA-N 2 1 186.324 0.987 10 30 ACEEMP C=CC[NH2+][C@H](C[NH3+])CCSC 83759795 572394803 /nfs/dbraw/zinc/39/48/03/572394803.db2.gz JXKWBCJWGAMQRG-QMMMGPOBSA-N 2 1 174.313 0.842 10 30 ACEEMP C=CCN[C@@]1(C[NH3+])CCC[N@H+](C)CC1 83759823 572394947 /nfs/dbraw/zinc/39/49/47/572394947.db2.gz ZJHNZSLMJSAVDH-NSHDSACASA-N 2 1 197.326 0.575 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])C1CCCC1 83758777 572395349 /nfs/dbraw/zinc/39/53/49/572395349.db2.gz AQUXHTPCJPIULT-SNVBAGLBSA-N 2 1 166.268 0.727 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])CC(C)(C)C 83758830 572395459 /nfs/dbraw/zinc/39/54/59/572395459.db2.gz HWZZOFMQUUTSFA-VIFPVBQESA-N 2 1 168.284 0.973 10 30 ACEEMP C#CC[NH2+][C@@H](C[NH3+])[C@@H](C)CCC 83758825 572396094 /nfs/dbraw/zinc/39/60/94/572396094.db2.gz LXOARBVKVJSDBR-UWVGGRQHSA-N 2 1 168.284 0.973 10 30 ACEEMP C=CC[NH2+][C@H](C[NH3+])[C@H]1CCOC1 83759723 572396543 /nfs/dbraw/zinc/39/65/43/572396543.db2.gz AXGWHWSTBZGVNZ-DTWKUNHWSA-N 2 1 170.256 0.126 10 30 ACEEMP C=CC[NH2+][C@]1(C[NH3+])CCCSC1 83759623 572397834 /nfs/dbraw/zinc/39/78/34/572397834.db2.gz YXWHIGGNEDPFIL-VIFPVBQESA-N 2 1 186.324 0.987 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])[C@@H]1CCOC1 83759714 572397145 /nfs/dbraw/zinc/39/71/45/572397145.db2.gz AXGWHWSTBZGVNZ-BDAKNGLRSA-N 2 1 170.256 0.126 10 30 ACEEMP C#CC[NH2+][C@@](C)(C[NH3+])CCC 83758859 572397294 /nfs/dbraw/zinc/39/72/94/572397294.db2.gz MYMBHUOTSNPOAH-SECBINFHSA-N 2 1 154.257 0.727 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])CCSC 83759797 572397872 /nfs/dbraw/zinc/39/78/72/572397872.db2.gz JXKWBCJWGAMQRG-MRVPVSSYSA-N 2 1 174.313 0.842 10 30 ACEEMP C=CC[NH2+][C@H](C[NH3+])[C@@H]1CCOC1 83759719 572398002 /nfs/dbraw/zinc/39/80/02/572398002.db2.gz AXGWHWSTBZGVNZ-RKDXNWHRSA-N 2 1 170.256 0.126 10 30 ACEEMP C#CC[NH2+][C@@](CC)(C[NH3+])C1CC1 83758794 572398085 /nfs/dbraw/zinc/39/80/85/572398085.db2.gz JNPRODNECXLRIZ-JTQLQIEISA-N 2 1 166.268 0.727 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])[C@H]1CCOC1 83759721 572398111 /nfs/dbraw/zinc/39/81/11/572398111.db2.gz AXGWHWSTBZGVNZ-IUCAKERBSA-N 2 1 170.256 0.126 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[NH2+]C[C@H]1C 307284566 572403546 /nfs/dbraw/zinc/40/35/46/572403546.db2.gz JKSORIOXJSSIMG-GHMZBOCLSA-N 2 1 180.295 0.797 10 30 ACEEMP Cc1[nH+]ccn1CCCC(N)=[NH+]N 308016307 572404298 /nfs/dbraw/zinc/40/42/98/572404298.db2.gz OMCSIHRCCJDKMC-UHFFFAOYSA-N 2 1 181.243 0.203 10 30 ACEEMP C=C(C)[C@@H]([NH3+])[C@H]1C[N@H+]2CCCN1CC2 307247285 572406240 /nfs/dbraw/zinc/40/62/40/572406240.db2.gz ZRXDQMRYNMXVTK-GHMZBOCLSA-N 2 1 195.310 0.280 10 30 ACEEMP C=C(C)[C@@H]([NH3+])[C@H]1C[N@@H+]2CCCN1CC2 307247285 572406249 /nfs/dbraw/zinc/40/62/49/572406249.db2.gz ZRXDQMRYNMXVTK-GHMZBOCLSA-N 2 1 195.310 0.280 10 30 ACEEMP C#C[C@@H]([NH2+][C@@H](C)C[NH3+])C(C)C 300925604 572409899 /nfs/dbraw/zinc/40/98/99/572409899.db2.gz NGAIADFAYCWHNE-DTWKUNHWSA-N 2 1 154.257 0.581 10 30 ACEEMP C=C(C)[C@H]([NH3+])[C@@H]1C[N@@H+]2CCCN1CC2 307247287 572414438 /nfs/dbraw/zinc/41/44/38/572414438.db2.gz ZRXDQMRYNMXVTK-QWRGUYRKSA-N 2 1 195.310 0.280 10 30 ACEEMP C=C(C)[C@H]([NH3+])[C@@H]1C[N@H+]2CCCN1CC2 307247287 572414436 /nfs/dbraw/zinc/41/44/36/572414436.db2.gz ZRXDQMRYNMXVTK-QWRGUYRKSA-N 2 1 195.310 0.280 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[NH2+]C[C@@H]1C 307284568 572416273 /nfs/dbraw/zinc/41/62/73/572416273.db2.gz JKSORIOXJSSIMG-QWRGUYRKSA-N 2 1 180.295 0.797 10 30 ACEEMP N#CCC1(C[NH2+]CC[NH3+])CC1 83854115 572426229 /nfs/dbraw/zinc/42/62/29/572426229.db2.gz CJRYEJNFDVRWFG-UHFFFAOYSA-N 2 1 153.229 0.229 10 30 ACEEMP C#C[C@H](CC)[N@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 307273555 572427211 /nfs/dbraw/zinc/42/72/11/572427211.db2.gz WZRKVRAPAIDTTK-QJPTWQEYSA-N 2 1 192.306 0.940 10 30 ACEEMP C=CCC[N@H+](C)C[C@@H](C[NH3+])OC 308025228 572430895 /nfs/dbraw/zinc/43/08/95/572430895.db2.gz WWVOBWOBQQEZBI-SECBINFHSA-N 2 1 172.272 0.468 10 30 ACEEMP C=CCC[N@H+](C)C[C@H](C[NH3+])OC 308025229 572431791 /nfs/dbraw/zinc/43/17/91/572431791.db2.gz WWVOBWOBQQEZBI-VIFPVBQESA-N 2 1 172.272 0.468 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[NH2+]C[C@@H]1C 307284569 572432475 /nfs/dbraw/zinc/43/24/75/572432475.db2.gz JKSORIOXJSSIMG-WDEREUQCSA-N 2 1 180.295 0.797 10 30 ACEEMP C#C[C@H](C)[NH2+][C@]1(CN)CC[C@H]1C 307314209 572434853 /nfs/dbraw/zinc/43/48/53/572434853.db2.gz VAMBSWVEEOURLW-UTLUCORTSA-N 2 1 166.268 0.725 10 30 ACEEMP C#C[C@H](C)[NH2+][C@]1(C[NH3+])CC[C@H]1C 307314209 572434857 /nfs/dbraw/zinc/43/48/57/572434857.db2.gz VAMBSWVEEOURLW-UTLUCORTSA-N 2 1 166.268 0.725 10 30 ACEEMP C=CC[C@H](CC)[NH2+]CC[NH3+] 307311393 572435531 /nfs/dbraw/zinc/43/55/31/572435531.db2.gz JBQHOTKIXFJLAR-QMMMGPOBSA-N 2 1 142.246 0.889 10 30 ACEEMP C#C[C@@H](CC)[N@@H+](C)C1CC([NH3+])C1 307344284 572437814 /nfs/dbraw/zinc/43/78/14/572437814.db2.gz JVDYWWYZKWNPGM-KYHHOPLUSA-N 2 1 166.268 0.820 10 30 ACEEMP C#CC[C@H]([NH3+])Cn1c[nH+]c(C)c1C 307346105 572439160 /nfs/dbraw/zinc/43/91/60/572439160.db2.gz WLGTWUNUXVXKHM-JTQLQIEISA-N 2 1 177.251 0.851 10 30 ACEEMP C#CC[NH+]1CC[C@@H]2C[N@@H+](C)CC[C@@H]21 307359745 572440131 /nfs/dbraw/zinc/44/01/31/572440131.db2.gz DMTLEYJZCQYUHF-MNOVXSKESA-N 2 1 178.279 0.646 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]2C[NH+](C)CC[C@@H]21 307359745 572440135 /nfs/dbraw/zinc/44/01/35/572440135.db2.gz DMTLEYJZCQYUHF-MNOVXSKESA-N 2 1 178.279 0.646 10 30 ACEEMP C=CCC[N@@H+]1CCC[C@](O)(C[NH3+])C1 238805319 572442305 /nfs/dbraw/zinc/44/23/05/572442305.db2.gz PKQNUWQLWBBDHM-JTQLQIEISA-N 2 1 184.283 0.348 10 30 ACEEMP C#C[C@@H](CC)[N@@H+]1CCCO[C@H](C[NH3+])C1 307327899 572442784 /nfs/dbraw/zinc/44/27/84/572442784.db2.gz JQQMRZPTOJHUHB-WDEREUQCSA-N 2 1 196.294 0.448 10 30 ACEEMP C#C[C@@H](CC)[N@H+]1CCCO[C@H](C[NH3+])C1 307327899 572442786 /nfs/dbraw/zinc/44/27/86/572442786.db2.gz JQQMRZPTOJHUHB-WDEREUQCSA-N 2 1 196.294 0.448 10 30 ACEEMP N#CCCC[N@H+]1CCC[C@](O)(C[NH3+])C1 238805320 572443160 /nfs/dbraw/zinc/44/31/60/572443160.db2.gz ZTPJSWBRNYVUTG-JTQLQIEISA-N 2 1 197.282 0.076 10 30 ACEEMP N#CCCC[N@@H+]1CCC[C@](O)(C[NH3+])C1 238805320 572443164 /nfs/dbraw/zinc/44/31/64/572443164.db2.gz ZTPJSWBRNYVUTG-JTQLQIEISA-N 2 1 197.282 0.076 10 30 ACEEMP C=CCCC[N@@H+]1CCC[C@](O)(C[NH3+])C1 238805321 572443375 /nfs/dbraw/zinc/44/33/75/572443375.db2.gz MBLNGUVMXRGQMZ-NSHDSACASA-N 2 1 198.310 0.738 10 30 ACEEMP N#CCC1(C[N@@H+]2CC[C@@H](C[NH3+])C2)CC1 83854903 572445178 /nfs/dbraw/zinc/44/51/78/572445178.db2.gz WBPAPLLPQLEBNJ-JTQLQIEISA-N 2 1 193.294 0.961 10 30 ACEEMP C#C[C@H](CC)[N@@H+](C)C1CC([NH3+])C1 307344283 572445225 /nfs/dbraw/zinc/44/52/25/572445225.db2.gz JVDYWWYZKWNPGM-HWOCKDDLSA-N 2 1 166.268 0.820 10 30 ACEEMP N#CCC1(C[N@@H+]2CC[C@H](C[NH3+])C2)CC1 83854904 572445880 /nfs/dbraw/zinc/44/58/80/572445880.db2.gz WBPAPLLPQLEBNJ-SNVBAGLBSA-N 2 1 193.294 0.961 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1CCC[NH2+][C@H]1C 307376055 572451951 /nfs/dbraw/zinc/45/19/51/572451951.db2.gz VLQMXDHWURDFIX-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CCC[NH2+][C@H]1C 307376055 572451954 /nfs/dbraw/zinc/45/19/54/572451954.db2.gz VLQMXDHWURDFIX-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@@H+](C)C[C@H]1CCC[NH2+][C@@H]1C 307376053 572453590 /nfs/dbraw/zinc/45/35/90/572453590.db2.gz VLQMXDHWURDFIX-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CCC[NH2+][C@@H]1C 307376053 572453593 /nfs/dbraw/zinc/45/35/93/572453593.db2.gz VLQMXDHWURDFIX-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C=CC[NH2+][C@@]1(C[NH3+])CSC[C@@H]1C 308027803 572455836 /nfs/dbraw/zinc/45/58/36/572455836.db2.gz XWGBITSUORVZGB-IUCAKERBSA-N 2 1 186.324 0.842 10 30 ACEEMP C=CC[NH2+][C@]1(C[NH3+])CSC[C@H]1C 308027804 572456547 /nfs/dbraw/zinc/45/65/47/572456547.db2.gz XWGBITSUORVZGB-RKDXNWHRSA-N 2 1 186.324 0.842 10 30 ACEEMP C=CC[NH2+][C@@]1(C[NH3+])CSC[C@H]1C 308027801 572456826 /nfs/dbraw/zinc/45/68/26/572456826.db2.gz XWGBITSUORVZGB-BDAKNGLRSA-N 2 1 186.324 0.842 10 30 ACEEMP C=CC[NH2+][C@]1(C[NH3+])CSC[C@@H]1C 308027802 572458125 /nfs/dbraw/zinc/45/81/25/572458125.db2.gz XWGBITSUORVZGB-DTWKUNHWSA-N 2 1 186.324 0.842 10 30 ACEEMP C#C[C@@H](C)[N@H+](C)CCC[NH+](C)C 308035227 572462128 /nfs/dbraw/zinc/46/21/28/572462128.db2.gz KEUYGMZUNOOIBV-SNVBAGLBSA-N 2 1 168.284 0.892 10 30 ACEEMP C#C[C@@H](C)[N@@H+](C)CCC[NH+](C)C 308035227 572462131 /nfs/dbraw/zinc/46/21/31/572462131.db2.gz KEUYGMZUNOOIBV-SNVBAGLBSA-N 2 1 168.284 0.892 10 30 ACEEMP C#C[C@H](C)[N@H+](C)CCC[NH+](C)C 308035219 572462418 /nfs/dbraw/zinc/46/24/18/572462418.db2.gz KEUYGMZUNOOIBV-JTQLQIEISA-N 2 1 168.284 0.892 10 30 ACEEMP C#C[C@H](C)[N@@H+](C)CCC[NH+](C)C 308035219 572462420 /nfs/dbraw/zinc/46/24/20/572462420.db2.gz KEUYGMZUNOOIBV-JTQLQIEISA-N 2 1 168.284 0.892 10 30 ACEEMP C#CCC[NH+]1C[C@@H]2C[N@@H+](C)CC[C@H]2C1 307387651 572463196 /nfs/dbraw/zinc/46/31/96/572463196.db2.gz DMBPJZKIYUOREC-RYUDHWBXSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]2C[NH+](C)CC[C@H]2C1 307387651 572463199 /nfs/dbraw/zinc/46/31/99/572463199.db2.gz DMBPJZKIYUOREC-RYUDHWBXSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[N@H+]1C[C@@H]2C[NH+](C)CC[C@H]2C1 307387651 572463201 /nfs/dbraw/zinc/46/32/01/572463201.db2.gz DMBPJZKIYUOREC-RYUDHWBXSA-N 2 1 192.306 0.893 10 30 ACEEMP C#C[C@H](C)[NH2+][C@@]1(C[NH3+])CC[C@H]1C 307314195 572465169 /nfs/dbraw/zinc/46/51/69/572465169.db2.gz VAMBSWVEEOURLW-KXUCPTDWSA-N 2 1 166.268 0.725 10 30 ACEEMP C#CC[N@@H+](C)C[C@H]1CCC[NH2+][C@H]1C 307376057 572466463 /nfs/dbraw/zinc/46/64/63/572466463.db2.gz VLQMXDHWURDFIX-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CCC[NH2+][C@H]1C 307376057 572466467 /nfs/dbraw/zinc/46/64/67/572466467.db2.gz VLQMXDHWURDFIX-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CCC[NH+]1C[C@@H]2CC[N@H+](C)C[C@@H]2C1 307387650 572469355 /nfs/dbraw/zinc/46/93/55/572469355.db2.gz DMBPJZKIYUOREC-NWDGAFQWSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[N@H+]1C[C@@H]2CC[NH+](C)C[C@@H]2C1 307387650 572469359 /nfs/dbraw/zinc/46/93/59/572469359.db2.gz DMBPJZKIYUOREC-NWDGAFQWSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]2CC[NH+](C)C[C@@H]2C1 307387650 572469365 /nfs/dbraw/zinc/46/93/65/572469365.db2.gz DMBPJZKIYUOREC-NWDGAFQWSA-N 2 1 192.306 0.893 10 30 ACEEMP C#C[C@@H](Cn1cc[nH+]c1C)[NH2+]C 307333662 572470484 /nfs/dbraw/zinc/47/04/84/572470484.db2.gz QHEKBIOZDAKMCD-VIFPVBQESA-N 2 1 163.224 0.413 10 30 ACEEMP C#C[C@H]([NH2+][C@@H](C)C[NH3+])C(C)C 300925606 572473030 /nfs/dbraw/zinc/47/30/30/572473030.db2.gz NGAIADFAYCWHNE-IUCAKERBSA-N 2 1 154.257 0.581 10 30 ACEEMP C#CC[C@@H]([NH3+])Cn1c[nH+]c(C)c1C 307346106 572473104 /nfs/dbraw/zinc/47/31/04/572473104.db2.gz WLGTWUNUXVXKHM-SNVBAGLBSA-N 2 1 177.251 0.851 10 30 ACEEMP C#CC[NH+]1CC[C@H]2C[N@@H+](C)CC[C@H]21 307359756 572474693 /nfs/dbraw/zinc/47/46/93/572474693.db2.gz DMTLEYJZCQYUHF-WDEREUQCSA-N 2 1 178.279 0.646 10 30 ACEEMP C#CC[N@H+]1CC[C@H]2C[NH+](C)CC[C@H]21 307359756 572474696 /nfs/dbraw/zinc/47/46/96/572474696.db2.gz DMTLEYJZCQYUHF-WDEREUQCSA-N 2 1 178.279 0.646 10 30 ACEEMP C#CC[N@@H+]1CC[C@H]2C[NH+](C)CC[C@H]21 307359756 572474700 /nfs/dbraw/zinc/47/47/00/572474700.db2.gz DMTLEYJZCQYUHF-WDEREUQCSA-N 2 1 178.279 0.646 10 30 ACEEMP C#C[C@H](CC)[N@@H+]1CCCO[C@@H](C[NH3+])C1 307327897 572475862 /nfs/dbraw/zinc/47/58/62/572475862.db2.gz JQQMRZPTOJHUHB-MNOVXSKESA-N 2 1 196.294 0.448 10 30 ACEEMP C#C[C@H](CC)[N@H+]1CCCO[C@@H](C[NH3+])C1 307327897 572475870 /nfs/dbraw/zinc/47/58/70/572475870.db2.gz JQQMRZPTOJHUHB-MNOVXSKESA-N 2 1 196.294 0.448 10 30 ACEEMP C#CC[NH+]1CC[C@@H]2C[N@@H+](C)CC[C@H]21 307359739 572476453 /nfs/dbraw/zinc/47/64/53/572476453.db2.gz DMTLEYJZCQYUHF-GHMZBOCLSA-N 2 1 178.279 0.646 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]2C[NH+](C)CC[C@H]21 307359739 572476457 /nfs/dbraw/zinc/47/64/57/572476457.db2.gz DMTLEYJZCQYUHF-GHMZBOCLSA-N 2 1 178.279 0.646 10 30 ACEEMP C#CC[N@@H+]1CC[C@@H]2C[NH+](C)CC[C@H]21 307359739 572476461 /nfs/dbraw/zinc/47/64/61/572476461.db2.gz DMTLEYJZCQYUHF-GHMZBOCLSA-N 2 1 178.279 0.646 10 30 ACEEMP C#C[C@H](CC)[N@@H+]1CCCO[C@H](C[NH3+])C1 307327896 572478254 /nfs/dbraw/zinc/47/82/54/572478254.db2.gz JQQMRZPTOJHUHB-GHMZBOCLSA-N 2 1 196.294 0.448 10 30 ACEEMP C#C[C@H](CC)[N@H+]1CCCO[C@H](C[NH3+])C1 307327896 572478257 /nfs/dbraw/zinc/47/82/57/572478257.db2.gz JQQMRZPTOJHUHB-GHMZBOCLSA-N 2 1 196.294 0.448 10 30 ACEEMP C[N@H+]1CC[C@@]2(CC[NH2+]C[C@H]2C#N)C1 250560991 572482365 /nfs/dbraw/zinc/48/23/65/572482365.db2.gz CLIKFVSUHFVECW-ZJUUUORDSA-N 2 1 179.267 0.441 10 30 ACEEMP CC#CC[NH2+][C@]1(C[NH3+])CCOC[C@H]1C 300936234 572482291 /nfs/dbraw/zinc/48/22/91/572482291.db2.gz DHTOXZQACMTGNG-MNOVXSKESA-N 2 1 196.294 0.353 10 30 ACEEMP C#CCC[N@@H+]1C[C@H]2CC[NH+](C)C[C@@H]2C1 307387653 572483569 /nfs/dbraw/zinc/48/35/69/572483569.db2.gz DMBPJZKIYUOREC-VXGBXAGGSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[NH+]1C[C@H]2CC[N@H+](C)C[C@@H]2C1 307387653 572483557 /nfs/dbraw/zinc/48/35/57/572483557.db2.gz DMBPJZKIYUOREC-VXGBXAGGSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[N@H+]1C[C@H]2CC[NH+](C)C[C@@H]2C1 307387653 572483565 /nfs/dbraw/zinc/48/35/65/572483565.db2.gz DMBPJZKIYUOREC-VXGBXAGGSA-N 2 1 192.306 0.893 10 30 ACEEMP C=CCN1CCC[N@H+](C)C[C@@H]1C[NH3+] 250596422 572489730 /nfs/dbraw/zinc/48/97/30/572489730.db2.gz IUVGXQWNZKJJRU-JTQLQIEISA-N 2 1 183.299 0.137 10 30 ACEEMP C#CC[N@@H+](C1CC[NH2+]CC1)C1CC1 307493300 572493762 /nfs/dbraw/zinc/49/37/62/572493762.db2.gz QNEIIARYBBTDHR-UHFFFAOYSA-N 2 1 178.279 0.836 10 30 ACEEMP C#CC[N@H+](C1CC[NH2+]CC1)C1CC1 307493300 572493771 /nfs/dbraw/zinc/49/37/71/572493771.db2.gz QNEIIARYBBTDHR-UHFFFAOYSA-N 2 1 178.279 0.836 10 30 ACEEMP C#C[C@H](C)[NH2+][C@@]1(C[NH3+])CC[C@@H]1C 307314206 572495610 /nfs/dbraw/zinc/49/56/10/572495610.db2.gz VAMBSWVEEOURLW-LPEHRKFASA-N 2 1 166.268 0.725 10 30 ACEEMP CC[NH+]=CC=NCCC[NH+](C)C 238271430 572495934 /nfs/dbraw/zinc/49/59/34/572495934.db2.gz UZAJPARWNPALGA-UHFFFAOYSA-N 2 1 169.272 0.731 10 30 ACEEMP C=CC[C@@H](CC)[NH2+]CC[NH3+] 307311389 572499103 /nfs/dbraw/zinc/49/91/03/572499103.db2.gz JBQHOTKIXFJLAR-MRVPVSSYSA-N 2 1 142.246 0.889 10 30 ACEEMP CC#CC[N@@H+](C)CCC[NH2+]C 87472753 572505244 /nfs/dbraw/zinc/50/52/44/572505244.db2.gz LSUWGAHOWRWJKQ-UHFFFAOYSA-N 2 1 154.257 0.551 10 30 ACEEMP CC#CC[N@H+](C)CCC[NH2+]C 87472753 572505247 /nfs/dbraw/zinc/50/52/47/572505247.db2.gz LSUWGAHOWRWJKQ-UHFFFAOYSA-N 2 1 154.257 0.551 10 30 ACEEMP C[NH2+]CCC[N@H+](C)CCC=O 87472088 572506291 /nfs/dbraw/zinc/50/62/91/572506291.db2.gz MRFNXACAFDQYMB-UHFFFAOYSA-N 2 1 158.245 0.117 10 30 ACEEMP C[NH2+]CCC[N@@H+](C)CCC=O 87472088 572506294 /nfs/dbraw/zinc/50/62/94/572506294.db2.gz MRFNXACAFDQYMB-UHFFFAOYSA-N 2 1 158.245 0.117 10 30 ACEEMP C=CC[C@@H]([NH3+])[C@H]1C[N@H+]2CCCN1CC2 307422521 572507019 /nfs/dbraw/zinc/50/70/19/572507019.db2.gz BXPFBHUCSYQLOJ-GHMZBOCLSA-N 2 1 195.310 0.280 10 30 ACEEMP C=CC[C@@H]([NH3+])[C@H]1C[N@@H+]2CCCN1CC2 307422521 572507024 /nfs/dbraw/zinc/50/70/24/572507024.db2.gz BXPFBHUCSYQLOJ-GHMZBOCLSA-N 2 1 195.310 0.280 10 30 ACEEMP CC#CC[NH2+][C@]1(C[NH3+])CC[C@H]1C 307417131 572507760 /nfs/dbraw/zinc/50/77/60/572507760.db2.gz KNQFLZQEIORFEL-ZJUUUORDSA-N 2 1 166.268 0.727 10 30 ACEEMP C#CCC[N@H+](C)CCC[NH2+]C 87472693 572507968 /nfs/dbraw/zinc/50/79/68/572507968.db2.gz QXYQIBRRMICSAS-UHFFFAOYSA-N 2 1 154.257 0.551 10 30 ACEEMP C[NH2+]CCC[N@H+](C)CCCC#N 87472599 572508492 /nfs/dbraw/zinc/50/84/92/572508492.db2.gz VGJOTISNLFXZFL-UHFFFAOYSA-N 2 1 169.272 0.831 10 30 ACEEMP C[NH2+]CCC[N@@H+](C)CCCC#N 87472599 572508495 /nfs/dbraw/zinc/50/84/95/572508495.db2.gz VGJOTISNLFXZFL-UHFFFAOYSA-N 2 1 169.272 0.831 10 30 ACEEMP CC#CC[NH2+][C@@]1(C[NH3+])CC[C@H]1C 307417120 572510068 /nfs/dbraw/zinc/51/00/68/572510068.db2.gz KNQFLZQEIORFEL-NXEZZACHSA-N 2 1 166.268 0.727 10 30 ACEEMP C=CC[NH2+][C@@](CN)(COC)C1CC1 87494499 572513507 /nfs/dbraw/zinc/51/35/07/572513507.db2.gz FYPHYQMJENAVGN-JTQLQIEISA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[NH2+][C@@](C[NH3+])(COC)C1CC1 87494499 572513510 /nfs/dbraw/zinc/51/35/10/572513510.db2.gz FYPHYQMJENAVGN-JTQLQIEISA-N 2 1 184.283 0.516 10 30 ACEEMP CC#CC[NH2+][C@@]1(C[NH3+])CC[C@@H]1C 307417127 572513610 /nfs/dbraw/zinc/51/36/10/572513610.db2.gz KNQFLZQEIORFEL-VHSXEESVSA-N 2 1 166.268 0.727 10 30 ACEEMP C=CC[NH2+][C@](CN)(COC)C1CC1 87494501 572514369 /nfs/dbraw/zinc/51/43/69/572514369.db2.gz FYPHYQMJENAVGN-SNVBAGLBSA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[NH2+][C@](C[NH3+])(COC)C1CC1 87494501 572514375 /nfs/dbraw/zinc/51/43/75/572514375.db2.gz FYPHYQMJENAVGN-SNVBAGLBSA-N 2 1 184.283 0.516 10 30 ACEEMP C=CC[NH2+][C@](CN)(COC)C(C)C 87494496 572514693 /nfs/dbraw/zinc/51/46/93/572514693.db2.gz CXJDXISHPAMAHR-SNVBAGLBSA-N 2 1 186.299 0.762 10 30 ACEEMP C=CC[NH2+][C@](C[NH3+])(COC)C(C)C 87494496 572514698 /nfs/dbraw/zinc/51/46/98/572514698.db2.gz CXJDXISHPAMAHR-SNVBAGLBSA-N 2 1 186.299 0.762 10 30 ACEEMP N#CCC[NH2+][C@H]1CCC[C@@H]1C[NH3+] 84218327 572514852 /nfs/dbraw/zinc/51/48/52/572514852.db2.gz DZNGDJWQHDNOQM-BDAKNGLRSA-N 2 1 167.256 0.617 10 30 ACEEMP N#CCC[NH2+][C@@H]1CCC[C@H]1C[NH3+] 84218324 572515476 /nfs/dbraw/zinc/51/54/76/572515476.db2.gz DZNGDJWQHDNOQM-DTWKUNHWSA-N 2 1 167.256 0.617 10 30 ACEEMP N#CCC[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 84218321 572515841 /nfs/dbraw/zinc/51/58/41/572515841.db2.gz DZNGDJWQHDNOQM-RKDXNWHRSA-N 2 1 167.256 0.617 10 30 ACEEMP N#CCC[NH2+][C@H]1CCC[C@H]1C[NH3+] 84218330 572516178 /nfs/dbraw/zinc/51/61/78/572516178.db2.gz DZNGDJWQHDNOQM-IUCAKERBSA-N 2 1 167.256 0.617 10 30 ACEEMP C=CC[C@@H]([NH3+])[C@@H]1C[N@H+]2CCCN1CC2 307422522 572516643 /nfs/dbraw/zinc/51/66/43/572516643.db2.gz BXPFBHUCSYQLOJ-MNOVXSKESA-N 2 1 195.310 0.280 10 30 ACEEMP C=CC[C@@H]([NH3+])[C@@H]1C[N@@H+]2CCCN1CC2 307422522 572516653 /nfs/dbraw/zinc/51/66/53/572516653.db2.gz BXPFBHUCSYQLOJ-MNOVXSKESA-N 2 1 195.310 0.280 10 30 ACEEMP C=CCN1CCC[N@H+](C)C[C@@H]1CC[NH3+] 250661601 572523345 /nfs/dbraw/zinc/52/33/45/572523345.db2.gz YVLXMLKBUQGTJA-NSHDSACASA-N 2 1 197.326 0.527 10 30 ACEEMP C[NH+](C)CCC[C@](C)([NH3+])C#N 45308250 572526448 /nfs/dbraw/zinc/52/64/48/572526448.db2.gz ZQLGJUBBQCRKHF-QMMMGPOBSA-N 2 1 155.245 0.569 10 30 ACEEMP C[NH+](C)CCC[C@@](C)([NH3+])C#N 45308246 572527001 /nfs/dbraw/zinc/52/70/01/572527001.db2.gz ZQLGJUBBQCRKHF-MRVPVSSYSA-N 2 1 155.245 0.569 10 30 ACEEMP CC#CC[NH2+][C@]1(C[NH3+])CC[C@@H]1C 307417123 572530680 /nfs/dbraw/zinc/53/06/80/572530680.db2.gz KNQFLZQEIORFEL-UWVGGRQHSA-N 2 1 166.268 0.727 10 30 ACEEMP C=C(C)CC[NH2+][C@@H](C)C[NH3+] 307487737 572535532 /nfs/dbraw/zinc/53/55/32/572535532.db2.gz OAPZLHNIMLPPLL-QMMMGPOBSA-N 2 1 142.246 0.889 10 30 ACEEMP C=CC[C@H]([NH3+])[C@H]1C[N@H+]2CCCN1CC2 307422527 572537659 /nfs/dbraw/zinc/53/76/59/572537659.db2.gz BXPFBHUCSYQLOJ-WDEREUQCSA-N 2 1 195.310 0.280 10 30 ACEEMP C=CC[C@H]([NH3+])[C@H]1C[N@@H+]2CCCN1CC2 307422527 572537662 /nfs/dbraw/zinc/53/76/62/572537662.db2.gz BXPFBHUCSYQLOJ-WDEREUQCSA-N 2 1 195.310 0.280 10 30 ACEEMP C=C[C@@H](C)[NH2+][C@@H](C)C[NH3+] 235150295 572543824 /nfs/dbraw/zinc/54/38/24/572543824.db2.gz BZABCOWWVUDQAH-RQJHMYQMSA-N 2 1 128.219 0.498 10 30 ACEEMP C=CC[C@@H](C)[NH2+][C@@H](C)C[NH3+] 235150454 572544799 /nfs/dbraw/zinc/54/47/99/572544799.db2.gz HUJAQJHFDJHVCP-SFYZADRCSA-N 2 1 142.246 0.888 10 30 ACEEMP C#CC[C@H](C)[NH2+][C@@H](C)C[NH3+] 235143075 572545051 /nfs/dbraw/zinc/54/50/51/572545051.db2.gz KAZLPKYSEOMEIP-YUMQZZPRSA-N 2 1 140.230 0.335 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCCOC[C@H]1C 307515732 572547903 /nfs/dbraw/zinc/54/79/03/572547903.db2.gz UNKQTFBZNNJQJG-SNVBAGLBSA-N 2 1 184.283 0.612 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CCC[C@@]12CCOC2 307588726 572548835 /nfs/dbraw/zinc/54/88/35/572548835.db2.gz YIIRMLHATCXWKN-NSHDSACASA-N 2 1 196.294 0.756 10 30 ACEEMP C#CC[C@@H](C)[NH2+][C@@H](C)C[NH3+] 235150328 572555777 /nfs/dbraw/zinc/55/57/77/572555777.db2.gz KAZLPKYSEOMEIP-SFYZADRCSA-N 2 1 140.230 0.335 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CCC[C@]12CCOC2 307588725 572558815 /nfs/dbraw/zinc/55/88/15/572558815.db2.gz YIIRMLHATCXWKN-LLVKDONJSA-N 2 1 196.294 0.756 10 30 ACEEMP C#C[C@H](CC)[NH2+][C@H](C)[C@H](C)[NH3+] 307567176 572565042 /nfs/dbraw/zinc/56/50/42/572565042.db2.gz PUNDACOHGIUQTB-DJLDLDEBSA-N 2 1 154.257 0.724 10 30 ACEEMP CC#CC[N@@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 307594063 572565528 /nfs/dbraw/zinc/56/55/28/572565528.db2.gz JTIUBWMZZSTGEY-PHIMTYICSA-N 2 1 178.279 0.503 10 30 ACEEMP CC#CC[N@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 307594063 572565535 /nfs/dbraw/zinc/56/55/35/572565535.db2.gz JTIUBWMZZSTGEY-PHIMTYICSA-N 2 1 178.279 0.503 10 30 ACEEMP CC#CC[NH+]1C[C@@H]2C[N@H+](C)C[C@@H]2C1 307594063 572565540 /nfs/dbraw/zinc/56/55/40/572565540.db2.gz JTIUBWMZZSTGEY-PHIMTYICSA-N 2 1 178.279 0.503 10 30 ACEEMP CC#CC[NH+]1C[C@@H]2C[N@@H+](C)C[C@@H]2C1 307594063 572565544 /nfs/dbraw/zinc/56/55/44/572565544.db2.gz JTIUBWMZZSTGEY-PHIMTYICSA-N 2 1 178.279 0.503 10 30 ACEEMP C=CC[N@@H+]1C[C@H](C)O[C@H](CC[NH3+])C1 251538730 572566322 /nfs/dbraw/zinc/56/63/22/572566322.db2.gz BHODGYDVYHNBRC-VHSXEESVSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[N@@H+]1C[C@@H](C)O[C@H](CC[NH3+])C1 251538724 572566563 /nfs/dbraw/zinc/56/65/63/572566563.db2.gz BHODGYDVYHNBRC-NXEZZACHSA-N 2 1 184.283 0.611 10 30 ACEEMP C#CCC[N@H+]1CCCO[C@@H](C[NH3+])C1 306174973 572567240 /nfs/dbraw/zinc/56/72/40/572567240.db2.gz MOBVKBYRQAUDQN-JTQLQIEISA-N 2 1 182.267 0.059 10 30 ACEEMP C=CC[N@H+](C)C/C=C\C[NH3+] 307829231 572570504 /nfs/dbraw/zinc/57/05/04/572570504.db2.gz IZDNXZMHWJJQSG-PLNGDYQASA-N 2 1 140.230 0.619 10 30 ACEEMP C#C[C@H](CC)[NH2+][C@@H](C)[C@H](C)[NH3+] 307567179 572575160 /nfs/dbraw/zinc/57/51/60/572575160.db2.gz PUNDACOHGIUQTB-XHNCKOQMSA-N 2 1 154.257 0.724 10 30 ACEEMP C#CC[N@H+]1CCC[C@@H](C[NH2+]CC)C1 84735225 572575902 /nfs/dbraw/zinc/57/59/02/572575902.db2.gz VBGYWJFXSCVGHB-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#CC[N@@H+]1CCC[C@@H](C[NH2+]CC)C1 84735225 572575906 /nfs/dbraw/zinc/57/59/06/572575906.db2.gz VBGYWJFXSCVGHB-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#C[C@H](C)[NH2+][C@]1(C[NH3+])CC[C@H]2C[C@H]21 306251911 572579890 /nfs/dbraw/zinc/57/98/90/572579890.db2.gz RKLQDVNVOIVRQQ-MMWGEVLESA-N 2 1 178.279 0.725 10 30 ACEEMP CC#CC[N@H+]1C[C@H](C)[C@@](C)(C[NH3+])C1 306286713 572582703 /nfs/dbraw/zinc/58/27/03/572582703.db2.gz DSIHBBCTOYFPQK-QWRGUYRKSA-N 2 1 180.295 0.926 10 30 ACEEMP C=CCN1C[C@@H](C)[N@H+](C)C[C@@H]1CC[NH3+] 251584760 572583551 /nfs/dbraw/zinc/58/35/51/572583551.db2.gz FFWWRTPCZLHDRH-MNOVXSKESA-N 2 1 197.326 0.526 10 30 ACEEMP C=CCN1C[C@H](C)[N@H+](C)C[C@@H]1CC[NH3+] 251584769 572583571 /nfs/dbraw/zinc/58/35/71/572583571.db2.gz FFWWRTPCZLHDRH-QWRGUYRKSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CC[NH2+][C@H](C[NH3+])C1CCC1 87585061 572585483 /nfs/dbraw/zinc/58/54/83/572585483.db2.gz FZGKAJGXCKRWFB-SECBINFHSA-N 2 1 154.257 0.889 10 30 ACEEMP C=CC[C@H]([NH3+])C[N@H+](C)CC 306201246 572591159 /nfs/dbraw/zinc/59/11/59/572591159.db2.gz JTNUXGLJVMQCQE-QMMMGPOBSA-N 2 1 142.246 0.842 10 30 ACEEMP C[C@@H]1C[NH2+]C[C@H](C#N)[C@]12CC[N@@H+](C)C2 251562505 572586346 /nfs/dbraw/zinc/58/63/46/572586346.db2.gz BRZDAGKNWRKLQD-VWYCJHECSA-N 2 1 193.294 0.687 10 30 ACEEMP C[C@@H]1C[NH2+]C[C@@H](C#N)[C@]12CC[N@@H+](C)C2 251562496 572589290 /nfs/dbraw/zinc/58/92/90/572589290.db2.gz BRZDAGKNWRKLQD-MXWKQRLJSA-N 2 1 193.294 0.687 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@H](C[NH3+])C1 160976186 572590166 /nfs/dbraw/zinc/59/01/66/572590166.db2.gz JFPLNANAQITLBP-SNVBAGLBSA-N 2 1 166.268 0.680 10 30 ACEEMP C=CC[C@H]([NH3+])C[N@@H+](C)CC 306201246 572591157 /nfs/dbraw/zinc/59/11/57/572591157.db2.gz JTNUXGLJVMQCQE-QMMMGPOBSA-N 2 1 142.246 0.842 10 30 ACEEMP C=CCN1[C@@H](C)C[N@H+](C)C[C@H]1C[NH3+] 251658740 572593931 /nfs/dbraw/zinc/59/39/31/572593931.db2.gz KOJZBNGPZRAPDX-VHSXEESVSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CCN1[C@@H](C)C[N@@H+](C)C[C@H]1C[NH3+] 251658740 572593934 /nfs/dbraw/zinc/59/39/34/572593934.db2.gz KOJZBNGPZRAPDX-VHSXEESVSA-N 2 1 183.299 0.136 10 30 ACEEMP C#CC[C@@H](CC)[NH2+]CC[NH3+] 306271149 572597147 /nfs/dbraw/zinc/59/71/47/572597147.db2.gz VHGOPOXXJNEMRR-MRVPVSSYSA-N 2 1 140.230 0.337 10 30 ACEEMP C=CC[N@@H+]1C[C@H](C)N(C)[C@H](CC[NH3+])C1 251614271 572597595 /nfs/dbraw/zinc/59/75/95/572597595.db2.gz HCVSWBIEKSZVSQ-WDEREUQCSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CC[N@@H+]1C[C@@H](C)N(C)[C@H](CC[NH3+])C1 251614266 572597754 /nfs/dbraw/zinc/59/77/54/572597754.db2.gz HCVSWBIEKSZVSQ-GHMZBOCLSA-N 2 1 197.326 0.526 10 30 ACEEMP C#CCCC[N@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 306337581 572598079 /nfs/dbraw/zinc/59/80/79/572598079.db2.gz VGFOVMWPTWGDIG-NEPJUHHUSA-N 2 1 192.306 0.941 10 30 ACEEMP C=CCN1[C@@H](C)C[N@@H+](C)C[C@H]1CC[NH3+] 251646635 572605019 /nfs/dbraw/zinc/60/50/19/572605019.db2.gz JOYYOFGILGQQLE-WDEREUQCSA-N 2 1 197.326 0.526 10 30 ACEEMP C#C[C@H](CC)[NH2+][C@H](C)[C@@H](C)[NH3+] 307567178 572600867 /nfs/dbraw/zinc/60/08/67/572600867.db2.gz PUNDACOHGIUQTB-IWSPIJDZSA-N 2 1 154.257 0.724 10 30 ACEEMP CCC1(CC)OC(=[NH2+])C=C1NCC[NH3+] 255981629 572603539 /nfs/dbraw/zinc/60/35/39/572603539.db2.gz JQLHGWIIPLGIDL-JYRVWZFOSA-N 2 1 197.282 0.775 10 30 ACEEMP CC[C@]1(C)OC(=[NH2+])C=C1NCCC[NH3+] 255980873 572604163 /nfs/dbraw/zinc/60/41/63/572604163.db2.gz JIEABNFKGHLPIS-AAIQCTMTSA-N 2 1 197.282 0.775 10 30 ACEEMP CC[C@@]1(C)OC(=[NH2+])C=C1NCCC[NH3+] 255980874 572605398 /nfs/dbraw/zinc/60/53/98/572605398.db2.gz JIEABNFKGHLPIS-GARZTLJTSA-N 2 1 197.282 0.775 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 306311639 572605488 /nfs/dbraw/zinc/60/54/88/572605488.db2.gz VHSYADBLEVFETL-TXEJJXNPSA-N 2 1 192.306 0.941 10 30 ACEEMP C=CCN1[C@H](C)C[N@@H+](C)C[C@H]1CC[NH3+] 251646630 572605983 /nfs/dbraw/zinc/60/59/83/572605983.db2.gz JOYYOFGILGQQLE-GHMZBOCLSA-N 2 1 197.326 0.526 10 30 ACEEMP C#C[C@H](CC)[NH2+][C@@H](C)[C@@H](C)[NH3+] 307567177 572606610 /nfs/dbraw/zinc/60/66/10/572606610.db2.gz PUNDACOHGIUQTB-HRDYMLBCSA-N 2 1 154.257 0.724 10 30 ACEEMP CC[C@]1(C)OC(=[NH2+])C=C1NCC[NH3+] 255985745 572607129 /nfs/dbraw/zinc/60/71/29/572607129.db2.gz LNVDMWZYWXDMEC-PPLKPFPSSA-N 2 1 183.255 0.385 10 30 ACEEMP C=CC[N@H+]1C[C@@H](C)CN(C)[C@@H](C[NH3+])C1 251680557 572607600 /nfs/dbraw/zinc/60/76/00/572607600.db2.gz MJRDWLDLNLGCDC-QWRGUYRKSA-N 2 1 197.326 0.383 10 30 ACEEMP C=CC[N@@H+]1C[C@H](C[NH3+])N(C)C[C@@H](C)C1 251680555 572607708 /nfs/dbraw/zinc/60/77/08/572607708.db2.gz MJRDWLDLNLGCDC-MNOVXSKESA-N 2 1 197.326 0.383 10 30 ACEEMP C=C(Cl)C[NH2+]C[C@@H](C)C[NH3+] 307565352 572607832 /nfs/dbraw/zinc/60/78/32/572607832.db2.gz RDNOMENKLWDPMP-LURJTMIESA-N 2 1 162.664 0.923 10 30 ACEEMP CC[C@@]1(C)OC(=[NH2+])C=C1NCC[NH3+] 255985744 572608800 /nfs/dbraw/zinc/60/88/00/572608800.db2.gz LNVDMWZYWXDMEC-JBBGTMGVSA-N 2 1 183.255 0.385 10 30 ACEEMP C=CCN1CC[C@@H](C)[N@@H+](C)C[C@@H]1C[NH3+] 251682982 572608831 /nfs/dbraw/zinc/60/88/31/572608831.db2.gz MOOVDXUFCICNRZ-MNOVXSKESA-N 2 1 197.326 0.526 10 30 ACEEMP C=CCN1CC[C@@H](C)[N@H+](C)C[C@@H]1C[NH3+] 251682982 572608836 /nfs/dbraw/zinc/60/88/36/572608836.db2.gz MOOVDXUFCICNRZ-MNOVXSKESA-N 2 1 197.326 0.526 10 30 ACEEMP C=CCN1CC[C@H](C)[N@H+](C)C[C@@H]1C[NH3+] 251682983 572609176 /nfs/dbraw/zinc/60/91/76/572609176.db2.gz MOOVDXUFCICNRZ-QWRGUYRKSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CCN1CC[C@H](C)[N@@H+](C)C[C@@H]1C[NH3+] 251682983 572609173 /nfs/dbraw/zinc/60/91/73/572609173.db2.gz MOOVDXUFCICNRZ-QWRGUYRKSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CC[N@@H+]1C[C@@H](C)NC[C@@](C)(O)C1 251700659 572612828 /nfs/dbraw/zinc/61/28/28/572612828.db2.gz OBFJWNZJUOOBHO-NXEZZACHSA-N 2 1 184.283 0.217 10 30 ACEEMP C=CC[N@H+]1C[C@H](C)N(C)[C@H](C[NH3+])C1 251705385 572614310 /nfs/dbraw/zinc/61/43/10/572614310.db2.gz OLQKPPJVQOYRGW-VHSXEESVSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CC[N@@H+]1C[C@H](C)N(C)[C@H](C[NH3+])C1 251705385 572614312 /nfs/dbraw/zinc/61/43/12/572614312.db2.gz OLQKPPJVQOYRGW-VHSXEESVSA-N 2 1 183.299 0.136 10 30 ACEEMP CC#CCC[N@H+]1CCCO[C@H](C[NH3+])C1 306319448 572618204 /nfs/dbraw/zinc/61/82/04/572618204.db2.gz AGKVMZAVBYDQPS-LLVKDONJSA-N 2 1 196.294 0.449 10 30 ACEEMP C=CC[N@@H+]1C[C@H](C)NC[C@@](C)(O)C1 251700660 572615215 /nfs/dbraw/zinc/61/52/15/572615215.db2.gz OBFJWNZJUOOBHO-VHSXEESVSA-N 2 1 184.283 0.217 10 30 ACEEMP C#CCCC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306337584 572619604 /nfs/dbraw/zinc/61/96/04/572619604.db2.gz VGFOVMWPTWGDIG-VXGBXAGGSA-N 2 1 192.306 0.941 10 30 ACEEMP CC#CCC[N@H+]1CCCO[C@@H](C[NH3+])C1 306319450 572621091 /nfs/dbraw/zinc/62/10/91/572621091.db2.gz AGKVMZAVBYDQPS-NSHDSACASA-N 2 1 196.294 0.449 10 30 ACEEMP C=C(Cl)C[NH2+]C[C@H](C)C[NH3+] 307565353 572622001 /nfs/dbraw/zinc/62/20/01/572622001.db2.gz RDNOMENKLWDPMP-ZCFIWIBFSA-N 2 1 162.664 0.923 10 30 ACEEMP C=CCN1C[C@H](C)C[N@@H+](C)C[C@H]1C[NH3+] 251752043 572622430 /nfs/dbraw/zinc/62/24/30/572622430.db2.gz SLEGBDVQHLUAQA-GHMZBOCLSA-N 2 1 197.326 0.383 10 30 ACEEMP C=CCN1C[C@H](C)C[N@H+](C)C[C@H]1C[NH3+] 251752043 572622432 /nfs/dbraw/zinc/62/24/32/572622432.db2.gz SLEGBDVQHLUAQA-GHMZBOCLSA-N 2 1 197.326 0.383 10 30 ACEEMP C=CCN1C[C@@H](C)C[N@@H+](C)C[C@H]1C[NH3+] 251752044 572622765 /nfs/dbraw/zinc/62/27/65/572622765.db2.gz SLEGBDVQHLUAQA-WDEREUQCSA-N 2 1 197.326 0.383 10 30 ACEEMP C=CCN1C[C@@H](C)C[N@H+](C)C[C@H]1C[NH3+] 251752044 572622767 /nfs/dbraw/zinc/62/27/67/572622767.db2.gz SLEGBDVQHLUAQA-WDEREUQCSA-N 2 1 197.326 0.383 10 30 ACEEMP C#CCN1C[C@H]2C[N@H+](CC)C[C@H]2C1 306447386 572623767 /nfs/dbraw/zinc/62/37/67/572623767.db2.gz VUEUXZNBIKKYBW-PHIMTYICSA-N 2 1 178.279 0.503 10 30 ACEEMP C=C(CC)C[NH2+][C@@H](C)C[NH3+] 306353183 572624154 /nfs/dbraw/zinc/62/41/54/572624154.db2.gz FRNPCEUPJNMFEI-QMMMGPOBSA-N 2 1 142.246 0.889 10 30 ACEEMP C=CCN1C[C@@H](C)[N@@H+](C)C[C@@H]1C[NH3+] 251736590 572625620 /nfs/dbraw/zinc/62/56/20/572625620.db2.gz QZJSZBHZLFZCKK-ZJUUUORDSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CCN1C[C@@H](C)[N@H+](C)C[C@@H]1C[NH3+] 251736590 572625623 /nfs/dbraw/zinc/62/56/23/572625623.db2.gz QZJSZBHZLFZCKK-ZJUUUORDSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CC[NH2+][C@@H](C)[C@H]1CCC[NH2+]1 307654663 572625883 /nfs/dbraw/zinc/62/58/83/572625883.db2.gz MYVXLUQEZNSINE-DTWKUNHWSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H](C)N(C)[C@H](C[NH3+])C1 251733457 572626645 /nfs/dbraw/zinc/62/66/45/572626645.db2.gz QSDNSOAEVBVNHG-GHMZBOCLSA-N 2 1 197.326 0.526 10 30 ACEEMP C#CC[NH+]1C[C@H]2CC[N@H+](C)C[C@@H]2C1 307631273 572628916 /nfs/dbraw/zinc/62/89/16/572628916.db2.gz YATMDAJVILAITR-GHMZBOCLSA-N 2 1 178.279 0.503 10 30 ACEEMP C#CC[N@H+]1C[C@H]2CC[NH+](C)C[C@@H]2C1 307631273 572628920 /nfs/dbraw/zinc/62/89/20/572628920.db2.gz YATMDAJVILAITR-GHMZBOCLSA-N 2 1 178.279 0.503 10 30 ACEEMP C#CC[N@@H+]1C[C@H]2CC[NH+](C)C[C@@H]2C1 307631273 572628924 /nfs/dbraw/zinc/62/89/24/572628924.db2.gz YATMDAJVILAITR-GHMZBOCLSA-N 2 1 178.279 0.503 10 30 ACEEMP C=CC[N@@H+]1C[C@H](CC[NH3+])N(C)C[C@H]1C 251775152 572630313 /nfs/dbraw/zinc/63/03/13/572630313.db2.gz VOHJBTPTAWMFGH-MNOVXSKESA-N 2 1 197.326 0.526 10 30 ACEEMP C=CC[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 307654664 572630462 /nfs/dbraw/zinc/63/04/62/572630462.db2.gz MYVXLUQEZNSINE-IUCAKERBSA-N 2 1 154.257 0.903 10 30 ACEEMP C#C[C@H]([NH2+]CC[NH3+])C(C)C 306479519 572631334 /nfs/dbraw/zinc/63/13/34/572631334.db2.gz FMKJMTYBYGDQFQ-QMMMGPOBSA-N 2 1 140.230 0.193 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])CC[C@@H]2C[C@@H]21 306409911 572631451 /nfs/dbraw/zinc/63/14/51/572631451.db2.gz IZWADNJKJIRFSM-UTLUCORTSA-N 2 1 164.252 0.337 10 30 ACEEMP CC#CC[NH2+][C@]1(C[NH3+])CC[C@H]2C[C@H]21 306408754 572634437 /nfs/dbraw/zinc/63/44/37/572634437.db2.gz ZPFYMQJCOVRZHY-AXFHLTTASA-N 2 1 178.279 0.727 10 30 ACEEMP C=CC[N@@H+]1C[C@H](CC[NH3+])N(C)C[C@@H]1C 251775155 572635517 /nfs/dbraw/zinc/63/55/17/572635517.db2.gz VOHJBTPTAWMFGH-QWRGUYRKSA-N 2 1 197.326 0.526 10 30 ACEEMP C=CC[N@H+]1C[C@H](C[NH3+])N(C)C[C@@H]1C 251759644 572635571 /nfs/dbraw/zinc/63/55/71/572635571.db2.gz TYZUEIQHAOZVCR-UWVGGRQHSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CC[N@@H+]1C[C@H](C[NH3+])N(C)C[C@@H]1C 251759644 572635572 /nfs/dbraw/zinc/63/55/72/572635572.db2.gz TYZUEIQHAOZVCR-UWVGGRQHSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CC[N@H+]1C[C@H](C[NH3+])N(C)C[C@H]1C 251759645 572636934 /nfs/dbraw/zinc/63/69/34/572636934.db2.gz TYZUEIQHAOZVCR-ZJUUUORDSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CC[N@@H+]1C[C@H](C[NH3+])N(C)C[C@H]1C 251759645 572636937 /nfs/dbraw/zinc/63/69/37/572636937.db2.gz TYZUEIQHAOZVCR-ZJUUUORDSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CC[N@@H+]1CCCN(C)[C@H](C[NH3+])C1 250359169 572636597 /nfs/dbraw/zinc/63/65/97/572636597.db2.gz BLMOYVQSKMULLU-SNVBAGLBSA-N 2 1 183.299 0.137 10 30 ACEEMP CC(=NN=O)C(C)(C)[NH2+]CCC[NH3+] 308084042 572637788 /nfs/dbraw/zinc/63/77/88/572637788.db2.gz UEJSOULCSYDWNF-UHFFFAOYSA-N 2 1 186.259 0.846 10 30 ACEEMP C=C[C@@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 235188309 572638937 /nfs/dbraw/zinc/63/89/37/572638937.db2.gz FYKPKQOMFSTSME-BDAKNGLRSA-N 2 1 154.257 0.903 10 30 ACEEMP C#C[C@@H](Cn1c[nH+]c(C)c1C)[NH2+]C 307679485 572640292 /nfs/dbraw/zinc/64/02/92/572640292.db2.gz RFEWGEHEVWHZMY-JTQLQIEISA-N 2 1 177.251 0.721 10 30 ACEEMP C#C[C@H](Cn1c[nH+]c(C)c1C)[NH2+]C 307679487 572640421 /nfs/dbraw/zinc/64/04/21/572640421.db2.gz RFEWGEHEVWHZMY-SNVBAGLBSA-N 2 1 177.251 0.721 10 30 ACEEMP C=CCCCC[NH2+]CC[NH3+] 306434336 572641621 /nfs/dbraw/zinc/64/16/21/572641621.db2.gz ZSMPOUPKZFHPAK-UHFFFAOYSA-N 2 1 142.246 0.891 10 30 ACEEMP CC#CC[NH2+][C@]1(C[NH3+])CC[C@@H]2C[C@@H]21 306408760 572641805 /nfs/dbraw/zinc/64/18/05/572641805.db2.gz ZPFYMQJCOVRZHY-VWYCJHECSA-N 2 1 178.279 0.727 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])CC[C@H]2C[C@H]21 306409888 572642368 /nfs/dbraw/zinc/64/23/68/572642368.db2.gz IZWADNJKJIRFSM-AEJSXWLSSA-N 2 1 164.252 0.337 10 30 ACEEMP C#CC[NH+]1C[C@@H]2CC[N@H+](C)C[C@@H]2C1 307631292 572644816 /nfs/dbraw/zinc/64/48/16/572644816.db2.gz YATMDAJVILAITR-WDEREUQCSA-N 2 1 178.279 0.503 10 30 ACEEMP C#CC[N@H+]1C[C@@H]2CC[NH+](C)C[C@@H]2C1 307631292 572644821 /nfs/dbraw/zinc/64/48/21/572644821.db2.gz YATMDAJVILAITR-WDEREUQCSA-N 2 1 178.279 0.503 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2CC[NH+](C)C[C@@H]2C1 307631292 572644824 /nfs/dbraw/zinc/64/48/24/572644824.db2.gz YATMDAJVILAITR-WDEREUQCSA-N 2 1 178.279 0.503 10 30 ACEEMP C=CC[C@@H](C)[NH2+]CC[NH3+] 306482712 572646774 /nfs/dbraw/zinc/64/67/74/572646774.db2.gz NDHIYGAFDDIHJG-SSDOTTSWSA-N 2 1 128.219 0.499 10 30 ACEEMP C=CC[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 307654662 572652651 /nfs/dbraw/zinc/65/26/51/572652651.db2.gz MYVXLUQEZNSINE-BDAKNGLRSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CC[C@H](C)[NH2+]CC[NH3+] 306482714 572661355 /nfs/dbraw/zinc/66/13/55/572661355.db2.gz NDHIYGAFDDIHJG-ZETCQYMHSA-N 2 1 128.219 0.499 10 30 ACEEMP C=C(CC)C[N@@H+](C)C[C@H](O)C[NH3+] 308088922 572666687 /nfs/dbraw/zinc/66/66/87/572666687.db2.gz ROBPOJQWZCGSHZ-SECBINFHSA-N 2 1 172.272 0.204 10 30 ACEEMP C#CC[NH2+][C@@H](C[NH3+])[C@@H](C)C(C)C 308091055 572672319 /nfs/dbraw/zinc/67/23/19/572672319.db2.gz SVLPSAXFROLZNL-UWVGGRQHSA-N 2 1 168.284 0.829 10 30 ACEEMP C=C(CC)C[N@@H+](C)C[C@@H](O)C[NH3+] 308088923 572669860 /nfs/dbraw/zinc/66/98/60/572669860.db2.gz ROBPOJQWZCGSHZ-VIFPVBQESA-N 2 1 172.272 0.204 10 30 ACEEMP C#C[C@H](C)[NH2+][C@]1(C[NH3+])C[C@@H](C)[C@@H]1C 306557793 572669946 /nfs/dbraw/zinc/66/99/46/572669946.db2.gz JJJLSNGWWYPUGK-RCWTZXSCSA-N 2 1 180.295 0.971 10 30 ACEEMP C#C[C@H](C)[NH2+][C@]1(C[NH3+])CCOC[C@H]1C 301042124 572671291 /nfs/dbraw/zinc/67/12/91/572671291.db2.gz WUMATPXACYMSPM-VWYCJHECSA-N 2 1 196.294 0.352 10 30 ACEEMP C#CC[N@@H+](CC)C/C=C\C[NH3+] 307865383 572671625 /nfs/dbraw/zinc/67/16/25/572671625.db2.gz FOUMHUGUBQGUPQ-WAYWQWQTSA-N 2 1 152.241 0.456 10 30 ACEEMP C#CC[N@@H+](CC)C/C=C/C[NH3+] 307865381 572673032 /nfs/dbraw/zinc/67/30/32/572673032.db2.gz FOUMHUGUBQGUPQ-AATRIKPKSA-N 2 1 152.241 0.456 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])[C@H](C)C(C)C 308091054 572673455 /nfs/dbraw/zinc/67/34/55/572673455.db2.gz SVLPSAXFROLZNL-NXEZZACHSA-N 2 1 168.284 0.829 10 30 ACEEMP C#CC[NH2+][C@@H](C[NH3+])[C@H](C)C(C)C 308091057 572673684 /nfs/dbraw/zinc/67/36/84/572673684.db2.gz SVLPSAXFROLZNL-ZJUUUORDSA-N 2 1 168.284 0.829 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])[C@@H](C)C(C)C 308091056 572673911 /nfs/dbraw/zinc/67/39/11/572673911.db2.gz SVLPSAXFROLZNL-VHSXEESVSA-N 2 1 168.284 0.829 10 30 ACEEMP CC#CCC[N@H+](C)[C@@H](C)CN 307648780 572674906 /nfs/dbraw/zinc/67/49/06/572674906.db2.gz FFRDRWOYPHADRG-VIFPVBQESA-N 2 1 154.257 0.679 10 30 ACEEMP CC#CCC[N@@H+](C)[C@@H](C)CN 307648780 572674910 /nfs/dbraw/zinc/67/49/10/572674910.db2.gz FFRDRWOYPHADRG-VIFPVBQESA-N 2 1 154.257 0.679 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 307689170 572675172 /nfs/dbraw/zinc/67/51/72/572675172.db2.gz GJYJQVMDQMYYAX-SDDRHHMPSA-N 2 1 192.306 0.940 10 30 ACEEMP C=CC[NH+]1C[C@@H]2C[N@H+](C)C[C@@H]2C1 306581679 572675894 /nfs/dbraw/zinc/67/58/94/572675894.db2.gz ZXRUANDPOZDBED-AOOOYVTPSA-N 2 1 166.268 0.666 10 30 ACEEMP C=CC[N@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 306581679 572675900 /nfs/dbraw/zinc/67/59/00/572675900.db2.gz ZXRUANDPOZDBED-AOOOYVTPSA-N 2 1 166.268 0.666 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 306581679 572675908 /nfs/dbraw/zinc/67/59/08/572675908.db2.gz ZXRUANDPOZDBED-AOOOYVTPSA-N 2 1 166.268 0.666 10 30 ACEEMP C#CC[N@H+](C)CCC1([NH3+])CC1 307652770 572676985 /nfs/dbraw/zinc/67/69/85/572676985.db2.gz KETMLWIEISOMJJ-UHFFFAOYSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CC[N@@H+](C)CCC1([NH3+])CC1 307652770 572676990 /nfs/dbraw/zinc/67/69/90/572676990.db2.gz KETMLWIEISOMJJ-UHFFFAOYSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1CC[C@H](C)[NH2+]C1 306561065 572677508 /nfs/dbraw/zinc/67/75/08/572677508.db2.gz BNWKAVPOFXYPSP-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[C@H](C)[NH2+]C1 306561065 572677510 /nfs/dbraw/zinc/67/75/10/572677510.db2.gz BNWKAVPOFXYPSP-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@H](C)[NH2+][C@]1(C[NH3+])C[C@H](C)[C@H]1C 306557791 572681113 /nfs/dbraw/zinc/68/11/13/572681113.db2.gz JJJLSNGWWYPUGK-MMWGEVLESA-N 2 1 180.295 0.971 10 30 ACEEMP C=CC[N@H+](C)CC1(C)C[NH2+]C1 307648989 572681753 /nfs/dbraw/zinc/68/17/53/572681753.db2.gz FLKJFHNPQDCHNL-UHFFFAOYSA-N 2 1 154.257 0.714 10 30 ACEEMP C=CC[N@@H+](C)CC1(C)C[NH2+]C1 307648989 572681748 /nfs/dbraw/zinc/68/17/48/572681748.db2.gz FLKJFHNPQDCHNL-UHFFFAOYSA-N 2 1 154.257 0.714 10 30 ACEEMP C=CCCOCC[NH2+]CCN 307867423 572682062 /nfs/dbraw/zinc/68/20/62/572682062.db2.gz JXBYDORPFYLDLG-UHFFFAOYSA-N 2 1 158.245 0.127 10 30 ACEEMP C=CCCOCC[NH2+]CC[NH3+] 307867423 572682065 /nfs/dbraw/zinc/68/20/65/572682065.db2.gz JXBYDORPFYLDLG-UHFFFAOYSA-N 2 1 158.245 0.127 10 30 ACEEMP C#CC[NH+]1C[C@@H]2C[N@@H+](C)CC[C@H]2C1 307631275 572682430 /nfs/dbraw/zinc/68/24/30/572682430.db2.gz YATMDAJVILAITR-QWRGUYRKSA-N 2 1 178.279 0.503 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH+](C)CC[C@H]2C1 307631275 572682434 /nfs/dbraw/zinc/68/24/34/572682434.db2.gz YATMDAJVILAITR-QWRGUYRKSA-N 2 1 178.279 0.503 10 30 ACEEMP C#CC[N@H+]1C[C@@H]2C[NH+](C)CC[C@H]2C1 307631275 572682439 /nfs/dbraw/zinc/68/24/39/572682439.db2.gz YATMDAJVILAITR-QWRGUYRKSA-N 2 1 178.279 0.503 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1CC[C@@H](C)[NH2+]C1 306561062 572682854 /nfs/dbraw/zinc/68/28/54/572682854.db2.gz BNWKAVPOFXYPSP-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[C@@H](C)[NH2+]C1 306561062 572682858 /nfs/dbraw/zinc/68/28/58/572682858.db2.gz BNWKAVPOFXYPSP-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@@H](C)[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 307689174 572683602 /nfs/dbraw/zinc/68/36/02/572683602.db2.gz GJYJQVMDQMYYAX-UTUOFQBUSA-N 2 1 192.306 0.940 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCC[C@H](O)CC1 306531131 572684648 /nfs/dbraw/zinc/68/46/48/572684648.db2.gz HYACTZSXPOSEFV-JTQLQIEISA-N 2 1 184.283 0.348 10 30 ACEEMP C#C[C@H](C)[NH2+][C@]1(CN)CCOC[C@@H]1C 301042121 572684797 /nfs/dbraw/zinc/68/47/97/572684797.db2.gz WUMATPXACYMSPM-DCAQKATOSA-N 2 1 196.294 0.352 10 30 ACEEMP C#C[C@H](C)[NH2+][C@]1(C[NH3+])CCOC[C@@H]1C 301042121 572684801 /nfs/dbraw/zinc/68/48/01/572684801.db2.gz WUMATPXACYMSPM-DCAQKATOSA-N 2 1 196.294 0.352 10 30 ACEEMP C#CC[N@@H+](C)C[C@H]1CC[C@@H](C)[NH2+]C1 306561063 572686266 /nfs/dbraw/zinc/68/62/66/572686266.db2.gz BNWKAVPOFXYPSP-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[C@@H](C)[NH2+]C1 306561063 572686268 /nfs/dbraw/zinc/68/62/68/572686268.db2.gz BNWKAVPOFXYPSP-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C=CC[N@H+]1CCO[C@H]2C[NH2+]CC[C@H]2C1 306596104 572686639 /nfs/dbraw/zinc/68/66/39/572686639.db2.gz UXCHQOSGLWDCKX-QWRGUYRKSA-N 2 1 196.294 0.483 10 30 ACEEMP C[N@@H+](CCN)CCCCC#N 54418867 572689810 /nfs/dbraw/zinc/68/98/10/572689810.db2.gz IFDMKLFAVUUGCT-UHFFFAOYSA-N 2 1 155.245 0.571 10 30 ACEEMP C[N@H+](CC[NH3+])CCCCC#N 54418867 572689812 /nfs/dbraw/zinc/68/98/12/572689812.db2.gz IFDMKLFAVUUGCT-UHFFFAOYSA-N 2 1 155.245 0.571 10 30 ACEEMP C[N@@H+](CC[NH3+])CCCCC#N 54418867 572689815 /nfs/dbraw/zinc/68/98/15/572689815.db2.gz IFDMKLFAVUUGCT-UHFFFAOYSA-N 2 1 155.245 0.571 10 30 ACEEMP C#C[C@H](C)[NH2+][C@H](C[NH3+])[C@H]1CCCOC1 253165741 572691789 /nfs/dbraw/zinc/69/17/89/572691789.db2.gz ZKFDIDAFRVHFTI-GARJFASQSA-N 2 1 196.294 0.352 10 30 ACEEMP C#C[C@H](C)[NH2+][C@@](C)(C[NH3+])[C@H]1CCOC1 253153514 572692026 /nfs/dbraw/zinc/69/20/26/572692026.db2.gz LFEICEQUGQCGSI-DCAQKATOSA-N 2 1 196.294 0.352 10 30 ACEEMP C=CCSCC[NH2+]CC[NH3+] 306586307 572692456 /nfs/dbraw/zinc/69/24/56/572692456.db2.gz UASULDRWCVMYQB-UHFFFAOYSA-N 2 1 160.286 0.454 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CC[C@@H](O)[C@H](C)C1 299967785 572692585 /nfs/dbraw/zinc/69/25/85/572692585.db2.gz ZTAVFYPQADHLKN-NXEZZACHSA-N 2 1 184.283 0.204 10 30 ACEEMP C#C[C@H](C)[NH2+][C@@H](C[NH3+])[C@H]1CCCOC1 253165740 572693318 /nfs/dbraw/zinc/69/33/18/572693318.db2.gz ZKFDIDAFRVHFTI-DCAQKATOSA-N 2 1 196.294 0.352 10 30 ACEEMP C#C[C@H](C)[NH2+][C@](C)(C[NH3+])[C@H]1CCOC1 253153515 572694287 /nfs/dbraw/zinc/69/42/87/572694287.db2.gz LFEICEQUGQCGSI-GARJFASQSA-N 2 1 196.294 0.352 10 30 ACEEMP C#CC[N@@H+](C)C[C@H]1CC[C@H](C)[NH2+]C1 306561064 572695118 /nfs/dbraw/zinc/69/51/18/572695118.db2.gz BNWKAVPOFXYPSP-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[C@H](C)[NH2+]C1 306561064 572695120 /nfs/dbraw/zinc/69/51/20/572695120.db2.gz BNWKAVPOFXYPSP-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C=C(C[NH3+])CN1CC[N@@H+](C)[C@H](C)C1 299965318 572695279 /nfs/dbraw/zinc/69/52/79/572695279.db2.gz LBZOUTFLDUURDB-SNVBAGLBSA-N 2 1 183.299 0.137 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@@H](C)[C@H](O)C1 299964707 572696056 /nfs/dbraw/zinc/69/60/56/572696056.db2.gz GPLVXMQVDCOUSN-NXEZZACHSA-N 2 1 184.283 0.204 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@H](C)[C@H](O)C1 299964709 572696196 /nfs/dbraw/zinc/69/61/96/572696196.db2.gz GPLVXMQVDCOUSN-VHSXEESVSA-N 2 1 184.283 0.204 10 30 ACEEMP C=C(C[NH3+])CN1CC[N@H+]2CCC[C@H]2C1 299967039 572696515 /nfs/dbraw/zinc/69/65/15/572696515.db2.gz VDWMHIXBFGRYKF-NSHDSACASA-N 2 1 195.310 0.281 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCC[C@@H](O)CC1 306531133 572698343 /nfs/dbraw/zinc/69/83/43/572698343.db2.gz HYACTZSXPOSEFV-SNVBAGLBSA-N 2 1 184.283 0.348 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CCC[C@@H](O)CC1 306531133 572698345 /nfs/dbraw/zinc/69/83/45/572698345.db2.gz HYACTZSXPOSEFV-SNVBAGLBSA-N 2 1 184.283 0.348 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CC[C@H](O)[C@H](C)C1 299967787 572698527 /nfs/dbraw/zinc/69/85/27/572698527.db2.gz ZTAVFYPQADHLKN-ZJUUUORDSA-N 2 1 184.283 0.204 10 30 ACEEMP C#C[C@H](C)[NH2+][C@@]1(CN)CCOC[C@@H]1C 301042122 572702249 /nfs/dbraw/zinc/70/22/49/572702249.db2.gz WUMATPXACYMSPM-GARJFASQSA-N 2 1 196.294 0.352 10 30 ACEEMP C#C[C@H](C)[NH2+][C@@]1(C[NH3+])CCOC[C@@H]1C 301042122 572702256 /nfs/dbraw/zinc/70/22/56/572702256.db2.gz WUMATPXACYMSPM-GARJFASQSA-N 2 1 196.294 0.352 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC=C[C@@H]([NH3+])C1 714204292 572703286 /nfs/dbraw/zinc/70/32/86/572703286.db2.gz IZVJVKVIXBTVTD-WDEREUQCSA-N 2 1 178.279 0.845 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC=C[C@H]([NH3+])C1 714204289 572704660 /nfs/dbraw/zinc/70/46/60/572704660.db2.gz IZVJVKVIXBTVTD-QWRGUYRKSA-N 2 1 178.279 0.845 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1C[C@@H](C)C[C@@H](O)C1 306646598 572705144 /nfs/dbraw/zinc/70/51/44/572705144.db2.gz FJMYMSSFWSOJAG-WCBMZHEXSA-N 2 1 184.283 0.204 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@@H](O)C[C@@H](C)C1 306646593 572705221 /nfs/dbraw/zinc/70/52/21/572705221.db2.gz FJMYMSSFWSOJAG-SCZZXKLOSA-N 2 1 184.283 0.204 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@H](O)C(C)(C)C1 306653075 572707710 /nfs/dbraw/zinc/70/77/10/572707710.db2.gz GUCGWZSWSUSNAV-JTQLQIEISA-N 2 1 198.310 0.594 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CC[C@H](O)C(C)(C)C1 306653075 572707714 /nfs/dbraw/zinc/70/77/14/572707714.db2.gz GUCGWZSWSUSNAV-JTQLQIEISA-N 2 1 198.310 0.594 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCOC[C@H](C)C1 306691252 572708259 /nfs/dbraw/zinc/70/82/59/572708259.db2.gz QEACMNRJGQAOLN-SNVBAGLBSA-N 2 1 184.283 0.470 10 30 ACEEMP C#CC[NH2+]C[C@@H]1C[C@H](C)[N@@H+](C)C1 306619454 572716297 /nfs/dbraw/zinc/71/62/97/572716297.db2.gz SZXOLIISSKMGGL-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+]C[C@@H]1C[C@H](C)[N@H+](C)C1 306619454 572716299 /nfs/dbraw/zinc/71/62/99/572716299.db2.gz SZXOLIISSKMGGL-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+]C[C@H]1C[C@H](C)[N@@H+](C)C1 306619455 572713668 /nfs/dbraw/zinc/71/36/68/572713668.db2.gz SZXOLIISSKMGGL-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+]C[C@H]1C[C@H](C)[N@H+](C)C1 306619455 572713670 /nfs/dbraw/zinc/71/36/70/572713670.db2.gz SZXOLIISSKMGGL-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C=CCN1CC[N@H+](C)C[C@@H]1CC[NH3+] 250381853 572714533 /nfs/dbraw/zinc/71/45/33/572714533.db2.gz MHKQLIZZXSZTGY-JTQLQIEISA-N 2 1 183.299 0.137 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1C[NH2+]C[C@@H](C)C1 306687913 572715918 /nfs/dbraw/zinc/71/59/18/572715918.db2.gz MBIFRTXYQRHABQ-QWRGUYRKSA-N 2 1 180.295 0.797 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1C[NH2+]C[C@@H](C)C1 306687913 572715921 /nfs/dbraw/zinc/71/59/21/572715921.db2.gz MBIFRTXYQRHABQ-QWRGUYRKSA-N 2 1 180.295 0.797 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H](C)[C@](C)(C[NH3+])C1 306632820 572716711 /nfs/dbraw/zinc/71/67/11/572716711.db2.gz PZBMVXGSHLOQLX-GHMZBOCLSA-N 2 1 180.295 0.926 10 30 ACEEMP CC#CCC[NH2+]CC(C)(C)[NH2+]C 308099105 572717045 /nfs/dbraw/zinc/71/70/45/572717045.db2.gz FQOUZUKOMVYVET-UHFFFAOYSA-N 2 1 168.284 0.987 10 30 ACEEMP C#CC[N@@H+](C)C[C@H]1C[NH2+]C[C@H](C)C1 306687911 572717674 /nfs/dbraw/zinc/71/76/74/572717674.db2.gz MBIFRTXYQRHABQ-GHMZBOCLSA-N 2 1 180.295 0.797 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1C[NH2+]C[C@H](C)C1 306687911 572717680 /nfs/dbraw/zinc/71/76/80/572717680.db2.gz MBIFRTXYQRHABQ-GHMZBOCLSA-N 2 1 180.295 0.797 10 30 ACEEMP C=CC[N@@H+]1CCCN(C)[C@H](CC[NH3+])C1 250382048 572718441 /nfs/dbraw/zinc/71/84/41/572718441.db2.gz MLCMJFQMYQPYOV-LLVKDONJSA-N 2 1 197.326 0.527 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H](C)[C@@](C)(C[NH3+])C1 306632821 572718975 /nfs/dbraw/zinc/71/89/75/572718975.db2.gz PZBMVXGSHLOQLX-MNOVXSKESA-N 2 1 180.295 0.926 10 30 ACEEMP C=C1C[N@@H+]2CCC[C@H]2CN1CC[NH3+] 306658165 572720258 /nfs/dbraw/zinc/72/02/58/572720258.db2.gz NOYMJTNBZHHPHR-JTQLQIEISA-N 2 1 181.283 0.239 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@@H](O)C(C)(C)C1 306653363 572720368 /nfs/dbraw/zinc/72/03/68/572720368.db2.gz GUCGWZSWSUSNAV-SNVBAGLBSA-N 2 1 198.310 0.594 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CC[C@@H](O)C(C)(C)C1 306653363 572720373 /nfs/dbraw/zinc/72/03/73/572720373.db2.gz GUCGWZSWSUSNAV-SNVBAGLBSA-N 2 1 198.310 0.594 10 30 ACEEMP C#CCC[N@@H+]1C[C@H](C)[C@](C)(C[NH3+])C1 306632827 572727017 /nfs/dbraw/zinc/72/70/17/572727017.db2.gz PZBMVXGSHLOQLX-WDEREUQCSA-N 2 1 180.295 0.926 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1C[C@H](C)C[C@@H](O)C1 306646592 572731266 /nfs/dbraw/zinc/73/12/66/572731266.db2.gz FJMYMSSFWSOJAG-PSASIEDQSA-N 2 1 184.283 0.204 10 30 ACEEMP C#CC[NH2+]C[C@@H]1C[C@@H](C)[N@@H+](C)C1 306619456 572731569 /nfs/dbraw/zinc/73/15/69/572731569.db2.gz SZXOLIISSKMGGL-ZJUUUORDSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+]C[C@@H]1C[C@@H](C)[N@H+](C)C1 306619456 572731571 /nfs/dbraw/zinc/73/15/71/572731571.db2.gz SZXOLIISSKMGGL-ZJUUUORDSA-N 2 1 166.268 0.549 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCOC[C@@H](C)C1 306691236 572733280 /nfs/dbraw/zinc/73/32/80/572733280.db2.gz QEACMNRJGQAOLN-JTQLQIEISA-N 2 1 184.283 0.470 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])CC(OC)OC 85418592 572739279 /nfs/dbraw/zinc/73/92/79/572739279.db2.gz RQKUFUPFDSMGJE-MRVPVSSYSA-N 2 1 188.271 0.098 10 30 ACEEMP C=CC[NH2+][C@H](C[NH3+])CC(OC)OC 85418591 572740151 /nfs/dbraw/zinc/74/01/51/572740151.db2.gz RQKUFUPFDSMGJE-QMMMGPOBSA-N 2 1 188.271 0.098 10 30 ACEEMP C[C@@H](C[NH3+])C[NH2+]C[C@@H](C)C#N 307898495 572744027 /nfs/dbraw/zinc/74/40/27/572744027.db2.gz KUDKFBLOKADDLJ-YUMQZZPRSA-N 2 1 155.245 0.330 10 30 ACEEMP C[C@H](C#N)C[NH2+]C[C@H](C)C[NH3+] 307898490 572744611 /nfs/dbraw/zinc/74/46/11/572744611.db2.gz KUDKFBLOKADDLJ-HTQZYQBOSA-N 2 1 155.245 0.330 10 30 ACEEMP C[C@@H](C#N)C[NH2+]C[C@H](C)C[NH3+] 307898493 572744636 /nfs/dbraw/zinc/74/46/36/572744636.db2.gz KUDKFBLOKADDLJ-SFYZADRCSA-N 2 1 155.245 0.330 10 30 ACEEMP C[C@H](C#N)C[NH2+]C[C@@H](C)C[NH3+] 307898492 572744755 /nfs/dbraw/zinc/74/47/55/572744755.db2.gz KUDKFBLOKADDLJ-JGVFFNPUSA-N 2 1 155.245 0.330 10 30 ACEEMP C[C@H]([NH3+])C[N@@H+](C)CCCCC#N 308110848 572752164 /nfs/dbraw/zinc/75/21/64/572752164.db2.gz JYRDEICKWHIQPC-VIFPVBQESA-N 2 1 169.272 0.959 10 30 ACEEMP C#CC[NH+]1C[C@@H]2C[NH+](C)C[C@H]2C1 306761734 572753217 /nfs/dbraw/zinc/75/32/17/572753217.db2.gz SFFRGBAQMQQXKZ-UWVGGRQHSA-N 2 1 164.252 0.113 10 30 ACEEMP C[C@@H]([NH3+])C[N@@H+](C)CCCCC#N 308110847 572753667 /nfs/dbraw/zinc/75/36/67/572753667.db2.gz JYRDEICKWHIQPC-SECBINFHSA-N 2 1 169.272 0.959 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@@H]([NH3+])[C@H]1C 306745862 572755732 /nfs/dbraw/zinc/75/57/32/572755732.db2.gz DHLBFCKRYSSSDS-NXEZZACHSA-N 2 1 166.268 0.821 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@H]([NH3+])[C@H]1C 306745866 572757114 /nfs/dbraw/zinc/75/71/14/572757114.db2.gz DHLBFCKRYSSSDS-ZJUUUORDSA-N 2 1 166.268 0.821 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@H]([NH3+])[C@@H]1C 306745863 572757190 /nfs/dbraw/zinc/75/71/90/572757190.db2.gz DHLBFCKRYSSSDS-UWVGGRQHSA-N 2 1 166.268 0.821 10 30 ACEEMP C#C[C@H]([NH2+][C@@H](C)[C@H](C)[NH3+])C(C)C 308115619 572759108 /nfs/dbraw/zinc/75/91/08/572759108.db2.gz MIVLNHWEGJBEGA-GUBZILKMSA-N 2 1 168.284 0.970 10 30 ACEEMP C#C[C@H]([NH2+][C@H](C)[C@@H](C)[NH3+])C(C)C 308115614 572760670 /nfs/dbraw/zinc/76/06/70/572760670.db2.gz MIVLNHWEGJBEGA-BBBLOLIVSA-N 2 1 168.284 0.970 10 30 ACEEMP C#C[C@H]([NH2+][C@H](C)[C@H](C)[NH3+])C(C)C 308115610 572760783 /nfs/dbraw/zinc/76/07/83/572760783.db2.gz MIVLNHWEGJBEGA-AEJSXWLSSA-N 2 1 168.284 0.970 10 30 ACEEMP C#CC[C@@H](C)[NH2+]CC(C)(C)[NH2+]C 308121197 572764807 /nfs/dbraw/zinc/76/48/07/572764807.db2.gz QDGMNFJTPCAGOH-SECBINFHSA-N 2 1 168.284 0.986 10 30 ACEEMP CC#CC[NH2+][C@]1(C[NH3+])C[C@@H](C)[C@@H]1C 306747259 572765227 /nfs/dbraw/zinc/76/52/27/572765227.db2.gz FRELVEFPKPARFF-VWYCJHECSA-N 2 1 180.295 0.973 10 30 ACEEMP C#C[C@@H](C)[NH2+]CC1=CC[N@@H+](C)CC1 306742916 572766928 /nfs/dbraw/zinc/76/69/28/572766928.db2.gz GNYFONUWNQYWHB-SNVBAGLBSA-N 2 1 178.279 0.860 10 30 ACEEMP C=CCC[NH2+][C@H](C[NH3+])COC 307920421 572768462 /nfs/dbraw/zinc/76/84/62/572768462.db2.gz JSFXQTTZPDTSRA-MRVPVSSYSA-N 2 1 158.245 0.126 10 30 ACEEMP C=CCC[NH2+][C@@H](C[NH3+])COC 307920422 572768677 /nfs/dbraw/zinc/76/86/77/572768677.db2.gz JSFXQTTZPDTSRA-QMMMGPOBSA-N 2 1 158.245 0.126 10 30 ACEEMP C=C(C[NH3+])C[N@H+](C)C[C@@H](C)OC 308125749 572772985 /nfs/dbraw/zinc/77/29/85/572772985.db2.gz VJASACBARGMLOM-SECBINFHSA-N 2 1 172.272 0.468 10 30 ACEEMP CO[NH+]=C(N)CCC[NH+](C)C 307926794 572775030 /nfs/dbraw/zinc/77/50/30/572775030.db2.gz RPBUYLVBVGSCGI-UHFFFAOYSA-N 2 1 159.233 0.247 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1C[C@H](O)C(C)(C)C1 306740466 572778599 /nfs/dbraw/zinc/77/85/99/572778599.db2.gz TXQCNBGIHQQBNH-VIFPVBQESA-N 2 1 184.283 0.204 10 30 ACEEMP C=CC[NH2+]C[C@H](O)C[N@@H+](C)C(C)C 308128749 572782729 /nfs/dbraw/zinc/78/27/29/572782729.db2.gz GKAZFSVICBFCNZ-JTQLQIEISA-N 2 1 186.299 0.463 10 30 ACEEMP C=CC[N@@H+](C)C(C)(C)C[NH3+] 306831964 572781081 /nfs/dbraw/zinc/78/10/81/572781081.db2.gz NKXCSHIKZJIGKI-UHFFFAOYSA-N 2 1 142.246 0.842 10 30 ACEEMP C=CC[N@H+](C)C(C)(C)C[NH3+] 306831964 572781085 /nfs/dbraw/zinc/78/10/85/572781085.db2.gz NKXCSHIKZJIGKI-UHFFFAOYSA-N 2 1 142.246 0.842 10 30 ACEEMP C=CC[NH2+]C[C@H](O)C[N@H+](C)C(C)C 308128749 572782732 /nfs/dbraw/zinc/78/27/32/572782732.db2.gz GKAZFSVICBFCNZ-JTQLQIEISA-N 2 1 186.299 0.463 10 30 ACEEMP C=CC[NH2+][C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 306858889 572783338 /nfs/dbraw/zinc/78/33/38/572783338.db2.gz BFWTVLLEGJLSJG-OGBGREFGSA-N 2 1 178.279 0.758 10 30 ACEEMP C#C[C@@H]([NH2+]CC(C)(C)[NH3+])C(C)C 308128702 572784304 /nfs/dbraw/zinc/78/43/04/572784304.db2.gz WLLJQBZHQSXSOF-SECBINFHSA-N 2 1 168.284 0.971 10 30 ACEEMP C#C[C@H]([NH2+]CC(C)(C)[NH3+])C(C)C 308128703 572785049 /nfs/dbraw/zinc/78/50/49/572785049.db2.gz WLLJQBZHQSXSOF-VIFPVBQESA-N 2 1 168.284 0.971 10 30 ACEEMP C#C[C@H](C)[NH2+]C[C@@H]1C[C@H](C)[N@@H+](C)C1 307718719 572787234 /nfs/dbraw/zinc/78/72/34/572787234.db2.gz PUBJQPQMRIYVBI-DCAQKATOSA-N 2 1 180.295 0.938 10 30 ACEEMP C#CCC[NH2+][C@H]1CC[C@H](C)NC1 306869894 572787438 /nfs/dbraw/zinc/78/74/38/572787438.db2.gz UFXNWVFRQMSVHZ-UWVGGRQHSA-N 2 1 166.268 0.740 10 30 ACEEMP C#CCC[NH2+][C@H]1CC[C@H](C)[NH2+]C1 306869894 572787441 /nfs/dbraw/zinc/78/74/41/572787441.db2.gz UFXNWVFRQMSVHZ-UWVGGRQHSA-N 2 1 166.268 0.740 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CCC2(CC2)C1 307720308 572787982 /nfs/dbraw/zinc/78/79/82/572787982.db2.gz OOBNXUJZXPPKEY-UHFFFAOYSA-N 2 1 166.268 0.987 10 30 ACEEMP C[C@H](CCC[NH3+])[N@@H+](C)CCC#N 308131096 572788074 /nfs/dbraw/zinc/78/80/74/572788074.db2.gz XPNZLYRTPZLSJS-SECBINFHSA-N 2 1 169.272 0.959 10 30 ACEEMP CC#CC[NH2+]C[C@H]1C[C@@H](C)[N@H+](C)C1 306882829 572788476 /nfs/dbraw/zinc/78/84/76/572788476.db2.gz JIGXVZWIAKUYOJ-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP CC#CC[NH2+]C[C@H]1C[C@@H](C)[N@@H+](C)C1 306882829 572788483 /nfs/dbraw/zinc/78/84/83/572788483.db2.gz JIGXVZWIAKUYOJ-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CCn1c[nH+]cc1CC(C)(C)[NH3+] 306870332 572789320 /nfs/dbraw/zinc/78/93/20/572789320.db2.gz VCKMADKNZVAWFV-UHFFFAOYSA-N 2 1 177.251 0.796 10 30 ACEEMP C[C@@H](CCC[NH3+])[N@@H+](C)CCC#N 308131097 572789388 /nfs/dbraw/zinc/78/93/88/572789388.db2.gz XPNZLYRTPZLSJS-VIFPVBQESA-N 2 1 169.272 0.959 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCC[C@@H](O)[C@H]1C 307727747 572792531 /nfs/dbraw/zinc/79/25/31/572792531.db2.gz FLUMHPVANHUSBC-NXEZZACHSA-N 2 1 184.283 0.347 10 30 ACEEMP C=CC[N@@H+]1CCN(C)[C@H](CC[NH3+])C1 250407924 572793381 /nfs/dbraw/zinc/79/33/81/572793381.db2.gz VKRJYBLFWFFRFR-SNVBAGLBSA-N 2 1 183.299 0.137 10 30 ACEEMP CN(C)CCC[N@H+]1CCC[C@@H](C=O)C1 125985531 572794341 /nfs/dbraw/zinc/79/43/41/572794341.db2.gz DNVYADRGPJCFJW-LLVKDONJSA-N 2 1 198.310 0.849 10 30 ACEEMP C#C[C@H](C)[NH2+]C[C@@H]1C[C@@H](C)[N@@H+](C)C1 307718718 572795810 /nfs/dbraw/zinc/79/58/10/572795810.db2.gz PUBJQPQMRIYVBI-AXFHLTTASA-N 2 1 180.295 0.938 10 30 ACEEMP N#CCCC[N@@H+]1CCO[C@H](CC[NH3+])C1 238552843 572796208 /nfs/dbraw/zinc/79/62/08/572796208.db2.gz LGXNBIYZFZEQAE-SNVBAGLBSA-N 2 1 197.282 0.340 10 30 ACEEMP N#CCCC[N@H+]1CCO[C@H](CC[NH3+])C1 238552843 572796211 /nfs/dbraw/zinc/79/62/11/572796211.db2.gz LGXNBIYZFZEQAE-SNVBAGLBSA-N 2 1 197.282 0.340 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306806571 572797077 /nfs/dbraw/zinc/79/70/77/572797077.db2.gz KCUQCVHIACMLEV-MNOVXSKESA-N 2 1 178.279 0.694 10 30 ACEEMP C#CCCC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306806571 572797079 /nfs/dbraw/zinc/79/70/79/572797079.db2.gz KCUQCVHIACMLEV-MNOVXSKESA-N 2 1 178.279 0.694 10 30 ACEEMP CC#CC[NH2+]C[C@@H]1C[C@@H](C)[N@H+](C)C1 306882830 572797267 /nfs/dbraw/zinc/79/72/67/572797267.db2.gz JIGXVZWIAKUYOJ-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP CC#CC[NH2+]C[C@@H]1C[C@@H](C)[N@@H+](C)C1 306882830 572797272 /nfs/dbraw/zinc/79/72/72/572797272.db2.gz JIGXVZWIAKUYOJ-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](CC=C)CCCC[NH3+] 307937367 572798340 /nfs/dbraw/zinc/79/83/40/572798340.db2.gz AGKRALUFWANYCT-UHFFFAOYSA-N 2 1 166.268 0.847 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCC[C@@H](O)[C@@H]1C 307727752 572800128 /nfs/dbraw/zinc/80/01/28/572800128.db2.gz FLUMHPVANHUSBC-VHSXEESVSA-N 2 1 184.283 0.347 10 30 ACEEMP C=CC[NH2+][C@@]1(C[NH3+])CC[C@H]1C 307716777 572800325 /nfs/dbraw/zinc/80/03/25/572800325.db2.gz LKAUBXARCMKRBH-RKDXNWHRSA-N 2 1 154.257 0.889 10 30 ACEEMP C=CC[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 306858885 572802921 /nfs/dbraw/zinc/80/29/21/572802921.db2.gz BFWTVLLEGJLSJG-LADJIXMOSA-N 2 1 178.279 0.758 10 30 ACEEMP C#CCCC[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235360174 572805895 /nfs/dbraw/zinc/80/58/95/572805895.db2.gz IFCHXWFEEDEZPG-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[NH2+][C@@H]1CC[C@H](C)[NH2+]C1 306869895 572805924 /nfs/dbraw/zinc/80/59/24/572805924.db2.gz UFXNWVFRQMSVHZ-VHSXEESVSA-N 2 1 166.268 0.740 10 30 ACEEMP CN1CC[C@@H]2[C@@H](S)CC[N@H+]2CC1 257583860 572805980 /nfs/dbraw/zinc/80/59/80/572805980.db2.gz QCJWHVIHJCIXAQ-BDAKNGLRSA-N 2 1 186.324 0.695 10 30 ACEEMP C[N@@H+]1CC[C@@H]2[C@@H](S)CC[NH+]2CC1 257583860 572805982 /nfs/dbraw/zinc/80/59/82/572805982.db2.gz QCJWHVIHJCIXAQ-BDAKNGLRSA-N 2 1 186.324 0.695 10 30 ACEEMP C[N@H+]1CC[C@@H]2[C@@H](S)CC[NH+]2CC1 257583860 572805986 /nfs/dbraw/zinc/80/59/86/572805986.db2.gz QCJWHVIHJCIXAQ-BDAKNGLRSA-N 2 1 186.324 0.695 10 30 ACEEMP C[NH+]1CC[C@@H]2[C@@H](S)CC[N@@H+]2CC1 257583860 572805988 /nfs/dbraw/zinc/80/59/88/572805988.db2.gz QCJWHVIHJCIXAQ-BDAKNGLRSA-N 2 1 186.324 0.695 10 30 ACEEMP C[NH+]1CC[C@@H]2[C@@H](S)CC[N@H+]2CC1 257583860 572805991 /nfs/dbraw/zinc/80/59/91/572805991.db2.gz QCJWHVIHJCIXAQ-BDAKNGLRSA-N 2 1 186.324 0.695 10 30 ACEEMP CN1CC[C@H]2[C@@H](S)CC[N@H+]2CC1 257583861 572806084 /nfs/dbraw/zinc/80/60/84/572806084.db2.gz QCJWHVIHJCIXAQ-IUCAKERBSA-N 2 1 186.324 0.695 10 30 ACEEMP C[N@@H+]1CC[C@H]2[C@@H](S)CC[NH+]2CC1 257583861 572806086 /nfs/dbraw/zinc/80/60/86/572806086.db2.gz QCJWHVIHJCIXAQ-IUCAKERBSA-N 2 1 186.324 0.695 10 30 ACEEMP C[N@H+]1CC[C@H]2[C@@H](S)CC[NH+]2CC1 257583861 572806090 /nfs/dbraw/zinc/80/60/90/572806090.db2.gz QCJWHVIHJCIXAQ-IUCAKERBSA-N 2 1 186.324 0.695 10 30 ACEEMP C[NH+]1CC[C@H]2[C@@H](S)CC[N@@H+]2CC1 257583861 572806095 /nfs/dbraw/zinc/80/60/95/572806095.db2.gz QCJWHVIHJCIXAQ-IUCAKERBSA-N 2 1 186.324 0.695 10 30 ACEEMP C[NH+]1CC[C@H]2[C@@H](S)CC[N@H+]2CC1 257583861 572806097 /nfs/dbraw/zinc/80/60/97/572806097.db2.gz QCJWHVIHJCIXAQ-IUCAKERBSA-N 2 1 186.324 0.695 10 30 ACEEMP C=C1CN(CC[NH3+])C[C@H]2CCCC[N@@H+]12 306837699 572806607 /nfs/dbraw/zinc/80/66/07/572806607.db2.gz WISHDIXZCDOEGL-LLVKDONJSA-N 2 1 195.310 0.629 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+](CCC)CCO 231604557 572807915 /nfs/dbraw/zinc/80/79/15/572807915.db2.gz QREQUTKXCYWCEN-UHFFFAOYSA-N 2 1 186.299 0.466 10 30 ACEEMP C#C[C@H](C)[N@@H+](C)CCn1ccnc1 308138675 572808434 /nfs/dbraw/zinc/80/84/34/572808434.db2.gz HAHHWQSMJLTFCI-JTQLQIEISA-N 2 1 177.251 0.837 10 30 ACEEMP C#CCC[NH2+][C@@H]1CC[C@@H](C)[NH2+]C1 306869893 572809572 /nfs/dbraw/zinc/80/95/72/572809572.db2.gz UFXNWVFRQMSVHZ-NXEZZACHSA-N 2 1 166.268 0.740 10 30 ACEEMP C#C[C@@H](C)[N@@H+](C)CCn1ccnc1 308138676 572809738 /nfs/dbraw/zinc/80/97/38/572809738.db2.gz HAHHWQSMJLTFCI-SNVBAGLBSA-N 2 1 177.251 0.837 10 30 ACEEMP C=CC[NH2+]C[C@H]1C[N@@H+]2CCC[C@@H]2CO1 85790513 572812535 /nfs/dbraw/zinc/81/25/35/572812535.db2.gz SUAJVDDXFLTMLK-MNOVXSKESA-N 2 1 196.294 0.625 10 30 ACEEMP C=CC[NH2+]C[C@H]1C[N@H+]2CCC[C@@H]2CO1 85790513 572812539 /nfs/dbraw/zinc/81/25/39/572812539.db2.gz SUAJVDDXFLTMLK-MNOVXSKESA-N 2 1 196.294 0.625 10 30 ACEEMP C#C[C@@H]([NH3+])CC[NH+](CC)CC 85795343 572816324 /nfs/dbraw/zinc/81/63/24/572816324.db2.gz LCNWMTNEHNRZDG-SECBINFHSA-N 2 1 154.257 0.679 10 30 ACEEMP C#CCC[NH2+][C@H]1CC[C@@H](C)NC1 306869896 572817231 /nfs/dbraw/zinc/81/72/31/572817231.db2.gz UFXNWVFRQMSVHZ-ZJUUUORDSA-N 2 1 166.268 0.740 10 30 ACEEMP C#CCC[NH2+][C@H]1CC[C@@H](C)[NH2+]C1 306869896 572817236 /nfs/dbraw/zinc/81/72/36/572817236.db2.gz UFXNWVFRQMSVHZ-ZJUUUORDSA-N 2 1 166.268 0.740 10 30 ACEEMP C=CCC[N@H+]1CCO[C@@H](CC[NH3+])C1 238561402 572818126 /nfs/dbraw/zinc/81/81/26/572818126.db2.gz AUFRUGFGSGJGHU-JTQLQIEISA-N 2 1 184.283 0.612 10 30 ACEEMP C#C[C@H]([NH3+])CC[NH+]1CCCCC1 306945720 572818283 /nfs/dbraw/zinc/81/82/83/572818283.db2.gz ASPPTPLMTSFVOR-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP C#CC[C@H]([NH3+])Cn1cc[nH+]c1C 306979984 572818503 /nfs/dbraw/zinc/81/85/03/572818503.db2.gz PHUXZUBZSZLBAZ-VIFPVBQESA-N 2 1 163.224 0.542 10 30 ACEEMP C#C[C@H]([NH3+])CC[NH+](CC)CC 85795346 572818727 /nfs/dbraw/zinc/81/87/27/572818727.db2.gz LCNWMTNEHNRZDG-VIFPVBQESA-N 2 1 154.257 0.679 10 30 ACEEMP N#CCCC[N@@H+]1CCO[C@@H](CC[NH3+])C1 238561435 572819201 /nfs/dbraw/zinc/81/92/01/572819201.db2.gz LGXNBIYZFZEQAE-JTQLQIEISA-N 2 1 197.282 0.340 10 30 ACEEMP N#CCCC[N@H+]1CCO[C@@H](CC[NH3+])C1 238561435 572819203 /nfs/dbraw/zinc/81/92/03/572819203.db2.gz LGXNBIYZFZEQAE-JTQLQIEISA-N 2 1 197.282 0.340 10 30 ACEEMP C#CCCC[N@H+]1CCO[C@@H](CC[NH3+])C1 238561417 572819938 /nfs/dbraw/zinc/81/99/38/572819938.db2.gz WHJUSTIZEUTJME-NSHDSACASA-N 2 1 196.294 0.449 10 30 ACEEMP C=CC[N@H+](CCC[NH3+])CCCC[NH3+] 238560349 572820055 /nfs/dbraw/zinc/82/00/55/572820055.db2.gz FRBJOQVNTCPZPP-UHFFFAOYSA-N 3 1 185.315 0.562 10 30 ACEEMP CC#CCC[N@@H+](C)C1CC([NH3+])C1 306948120 572825420 /nfs/dbraw/zinc/82/54/20/572825420.db2.gz RRJLSDNMDMIOFS-UHFFFAOYSA-N 2 1 166.268 0.821 10 30 ACEEMP C=CCC[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306966645 572827352 /nfs/dbraw/zinc/82/73/52/572827352.db2.gz LMAYGHQQQVWGJW-ULKQDVFKSA-N 2 1 166.268 0.842 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@@H](COC)C1 231618582 572828235 /nfs/dbraw/zinc/82/82/35/572828235.db2.gz ZRDGGPSISCHXND-LLVKDONJSA-N 2 1 198.310 0.730 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@H](C)[C@@H]1CO 231623388 572829112 /nfs/dbraw/zinc/82/91/12/572829112.db2.gz DWGYGCHQOIPIMN-QWRGUYRKSA-N 2 1 198.310 0.465 10 30 ACEEMP C#CC[C@@H]([NH3+])Cn1cc[nH+]c1C 306979983 572829550 /nfs/dbraw/zinc/82/95/50/572829550.db2.gz PHUXZUBZSZLBAZ-SECBINFHSA-N 2 1 163.224 0.542 10 30 ACEEMP N#CCCC[N@H+]1CCC[C@@](O)(C[NH3+])C1 238582566 572833978 /nfs/dbraw/zinc/83/39/78/572833978.db2.gz ZTPJSWBRNYVUTG-SNVBAGLBSA-N 2 1 197.282 0.076 10 30 ACEEMP N#CCCC[N@@H+]1CCC[C@@](O)(C[NH3+])C1 238582566 572833984 /nfs/dbraw/zinc/83/39/84/572833984.db2.gz ZTPJSWBRNYVUTG-SNVBAGLBSA-N 2 1 197.282 0.076 10 30 ACEEMP [NH3+]CC[NH2+]CC/N=C/c1ccco1 238587749 572848721 /nfs/dbraw/zinc/84/87/21/572848721.db2.gz VAUMXEMRYFQDDZ-XYOKQWHBSA-N 2 1 181.239 0.247 10 30 ACEEMP CC[NH+](C)CC#CC[N@H+](C)CC 307961902 572856012 /nfs/dbraw/zinc/85/60/12/572856012.db2.gz XTWPIYNGUZGTNK-UHFFFAOYSA-N 2 1 168.284 0.893 10 30 ACEEMP CC#CC[C@@H]([NH3+])Cn1cc[nH+]c1C 307089985 572860779 /nfs/dbraw/zinc/86/07/79/572860779.db2.gz VTMBKZANPGJWEH-SNVBAGLBSA-N 2 1 177.251 0.932 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@H](O)CC[C@@H]1C 307076935 572863496 /nfs/dbraw/zinc/86/34/96/572863496.db2.gz DAXNAKXOBDDNEQ-VHSXEESVSA-N 2 1 184.283 0.347 10 30 ACEEMP C=C(C[NH3+])C[N@H+](CCO)[C@H](C)CC 308157579 572877627 /nfs/dbraw/zinc/87/76/27/572877627.db2.gz UWSFJPMGXKDSEN-SNVBAGLBSA-N 2 1 186.299 0.594 10 30 ACEEMP C=C(C[NH3+])C[N@H+](CCO)[C@@H](C)CC 308157578 572878209 /nfs/dbraw/zinc/87/82/09/572878209.db2.gz UWSFJPMGXKDSEN-JTQLQIEISA-N 2 1 186.299 0.594 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@@H](O)CC[C@H]1C 307076936 572879479 /nfs/dbraw/zinc/87/94/79/572879479.db2.gz DAXNAKXOBDDNEQ-ZJUUUORDSA-N 2 1 184.283 0.347 10 30 ACEEMP C=CC[NH2+][C@H](C[NH3+])C1(SC)CC1 307968175 572883970 /nfs/dbraw/zinc/88/39/70/572883970.db2.gz UNESPATUPMWWJY-MRVPVSSYSA-N 2 1 186.324 0.985 10 30 ACEEMP C=CC[N@@H+]1CCO[C@H](CC[NH3+])C1 71496530 572885238 /nfs/dbraw/zinc/88/52/38/572885238.db2.gz RUIFBCUOFQRBOJ-SECBINFHSA-N 2 1 170.256 0.222 10 30 ACEEMP C=CC[N@H+]1CCO[C@H](CC[NH3+])C1 71496530 572885244 /nfs/dbraw/zinc/88/52/44/572885244.db2.gz RUIFBCUOFQRBOJ-SECBINFHSA-N 2 1 170.256 0.222 10 30 ACEEMP C=CC[NH2+][C@@H](C[NH3+])C1(SC)CC1 307968176 572886376 /nfs/dbraw/zinc/88/63/76/572886376.db2.gz UNESPATUPMWWJY-QMMMGPOBSA-N 2 1 186.324 0.985 10 30 ACEEMP C#CC[N@@H+]1CCC2(CN(C)C2)C1 307008612 572887628 /nfs/dbraw/zinc/88/76/28/572887628.db2.gz HQHFHXAUWACVPP-UHFFFAOYSA-N 2 1 164.252 0.257 10 30 ACEEMP C#CCN1CCC2(C1)C[NH+](C)C2 307008612 572887633 /nfs/dbraw/zinc/88/76/33/572887633.db2.gz HQHFHXAUWACVPP-UHFFFAOYSA-N 2 1 164.252 0.257 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CCC2(CN(C)C2)C1 307085623 572888229 /nfs/dbraw/zinc/88/82/29/572888229.db2.gz JOYUTLCPKOUMCE-UHFFFAOYSA-N 2 1 195.310 0.139 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@H](O)CC[C@H]1C 307076932 572891815 /nfs/dbraw/zinc/89/18/15/572891815.db2.gz DAXNAKXOBDDNEQ-NXEZZACHSA-N 2 1 184.283 0.347 10 30 ACEEMP C=C(C[NH3+])CN1CC[N@@H+](C)[C@H](CC)C1 299964236 572893858 /nfs/dbraw/zinc/89/38/58/572893858.db2.gz CPYRAZHTLIGLAQ-LLVKDONJSA-N 2 1 197.326 0.527 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@H](C)[C@H]1CO 299964573 572896037 /nfs/dbraw/zinc/89/60/37/572896037.db2.gz DWGYGCHQOIPIMN-WDEREUQCSA-N 2 1 198.310 0.465 10 30 ACEEMP C=C(C)C[N@@H+](C)CCCOCC[NH3+] 308164125 572896565 /nfs/dbraw/zinc/89/65/65/572896565.db2.gz YJSGJZMYUZFGNI-UHFFFAOYSA-N 2 1 186.299 0.860 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@@H](C)[C@H]1CO 299964572 572897023 /nfs/dbraw/zinc/89/70/23/572897023.db2.gz DWGYGCHQOIPIMN-GHMZBOCLSA-N 2 1 198.310 0.465 10 30 ACEEMP C=CCC[N@H+](C)CC[C@H](C[NH3+])OC 308173568 572903260 /nfs/dbraw/zinc/90/32/60/572903260.db2.gz DOKMFNSJARSNED-SNVBAGLBSA-N 2 1 186.299 0.858 10 30 ACEEMP C#CC[N@H+](C/C=C\C[NH3+])CC1CC1 308178617 572904353 /nfs/dbraw/zinc/90/43/53/572904353.db2.gz BRFRTDNWFYCTPL-ARJAWSKDSA-N 2 1 178.279 0.847 10 30 ACEEMP N#CCCCC[NH2+]CC[NH3+] 50523717 572906923 /nfs/dbraw/zinc/90/69/23/572906923.db2.gz NRRJSGMAHHFMRC-UHFFFAOYSA-N 2 1 141.218 0.229 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CC[C@H](C)[C@H](OC)C1 299965653 572908044 /nfs/dbraw/zinc/90/80/44/572908044.db2.gz LMODVUFZMZFHLU-WDEREUQCSA-N 2 1 198.310 0.858 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CC[C@@H](C)[C@H](OC)C1 299965652 572907253 /nfs/dbraw/zinc/90/72/53/572907253.db2.gz LMODVUFZMZFHLU-GHMZBOCLSA-N 2 1 198.310 0.858 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@@H]([C@H](C)O)C1 299966111 572907763 /nfs/dbraw/zinc/90/77/63/572907763.db2.gz PUDXWXFVPGPGJF-VHSXEESVSA-N 2 1 184.283 0.204 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@H]([C@H](C)O)C1 299966109 572907863 /nfs/dbraw/zinc/90/78/63/572907863.db2.gz PUDXWXFVPGPGJF-UWVGGRQHSA-N 2 1 184.283 0.204 10 30 ACEEMP C/C=N/CC/[NH+]=C/C[C@H](C)O 238079479 572920506 /nfs/dbraw/zinc/92/05/06/572920506.db2.gz OXDAREHGHOYEEL-YUQTWPIGSA-N 2 1 156.229 0.919 10 30 ACEEMP C#C[C@@H](C)[N@@H+](C)C[C@@H]1CCC[NH2+]C1 235415347 572921931 /nfs/dbraw/zinc/92/19/31/572921931.db2.gz CXFYHCVKAWFKEJ-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C=C(C)C[N@H+]1CCO[C@@H](CC[NH3+])C1 238087683 572927270 /nfs/dbraw/zinc/92/72/70/572927270.db2.gz RJWBBLQDZKOPBC-JTQLQIEISA-N 2 1 184.283 0.612 10 30 ACEEMP C=C(C)C[N@H+]1CCO[C@H](CC[NH3+])C1 238087715 572928106 /nfs/dbraw/zinc/92/81/06/572928106.db2.gz RJWBBLQDZKOPBC-SNVBAGLBSA-N 2 1 184.283 0.612 10 30 ACEEMP C#CC[N@@H+](CC)CCCOCC[NH3+] 308204281 572932852 /nfs/dbraw/zinc/93/28/52/572932852.db2.gz GSNSBDQSVOMQFT-UHFFFAOYSA-N 2 1 184.283 0.307 10 30 ACEEMP C=CCCC[NH2+]C[C@@H](O)C[NH+](C)C 308198505 572941029 /nfs/dbraw/zinc/94/10/29/572941029.db2.gz SUIKZPKCVDPPBO-SNVBAGLBSA-N 2 1 186.299 0.465 10 30 ACEEMP C#CCC[NH2+][C@]1(C[NH3+])CC[C@H]2C[C@H]21 308209063 572941968 /nfs/dbraw/zinc/94/19/68/572941968.db2.gz KCSSZSRBOZUOTA-AXFHLTTASA-N 2 1 178.279 0.727 10 30 ACEEMP C=CCCC[NH2+]C[C@H](O)C[NH+](C)C 308198504 572942106 /nfs/dbraw/zinc/94/21/06/572942106.db2.gz SUIKZPKCVDPPBO-JTQLQIEISA-N 2 1 186.299 0.465 10 30 ACEEMP C=CCC[N@H+](C)CC[C@@H](C[NH3+])OC 308173567 572948066 /nfs/dbraw/zinc/94/80/66/572948066.db2.gz DOKMFNSJARSNED-JTQLQIEISA-N 2 1 186.299 0.858 10 30 ACEEMP C[C@H](C#N)C[NH2+]CCC[NH3+] 51355823 572964484 /nfs/dbraw/zinc/96/44/84/572964484.db2.gz XUZQLUQXEZDWBS-SSDOTTSWSA-N 2 1 141.218 0.084 10 30 ACEEMP C=CC[N@@H+](CCOC)CCC1C[NH2+]C1 234651314 572973016 /nfs/dbraw/zinc/97/30/16/572973016.db2.gz KQEKCSPKECXAEE-UHFFFAOYSA-N 2 1 198.310 0.730 10 30 ACEEMP C#CC[N@H+](CC)C[C@H]1CO[C@@H](C[NH3+])C1 713812402 572978718 /nfs/dbraw/zinc/97/87/18/572978718.db2.gz POOVEWXLGVVVMA-WDEREUQCSA-N 2 1 196.294 0.305 10 30 ACEEMP C#CC[N@H+](CC)C[C@@H]1CO[C@@H](C[NH3+])C1 713812398 572979746 /nfs/dbraw/zinc/97/97/46/572979746.db2.gz POOVEWXLGVVVMA-GHMZBOCLSA-N 2 1 196.294 0.305 10 30 ACEEMP C=CCn1cc[nH+]c1N1CC[C@@H]([NH3+])C1 236307906 572982857 /nfs/dbraw/zinc/98/28/57/572982857.db2.gz YLKXWVOTLZYABD-SECBINFHSA-N 2 1 192.266 0.607 10 30 ACEEMP C[N@H+]1CCC[C@@H](CC#CC[NH3+])C1 258208106 572993050 /nfs/dbraw/zinc/99/30/50/572993050.db2.gz NWTJYAUIJDMJGG-SNVBAGLBSA-N 2 1 166.268 0.680 10 30 ACEEMP C[N@H+]1CCC[C@H](CC#CC[NH3+])C1 258208104 572994834 /nfs/dbraw/zinc/99/48/34/572994834.db2.gz NWTJYAUIJDMJGG-JTQLQIEISA-N 2 1 166.268 0.680 10 30 ACEEMP C[NH+](C)CCCC[N@@H+](C)CC=NO 714616163 572998534 /nfs/dbraw/zinc/99/85/34/572998534.db2.gz KXWSMXJXZVDBTQ-UHFFFAOYSA-N 2 1 187.287 0.720 10 30 ACEEMP C#CC[C@H](C)[NH2+]CC(C)(C)[NH2+]C 308121198 573010277 /nfs/dbraw/zinc/01/02/77/573010277.db2.gz QDGMNFJTPCAGOH-VIFPVBQESA-N 2 1 168.284 0.986 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[NH2+][C@@H](C)C1 235684577 573012895 /nfs/dbraw/zinc/01/28/95/573012895.db2.gz AEMHVLBWSPPICZ-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP CC(C)=[NH+]CC[NH3+] 104564964 573014848 /nfs/dbraw/zinc/01/48/48/573014848.db2.gz QIGHAFWTIXLMDF-UHFFFAOYSA-N 2 1 100.165 0.426 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 686252412 573019198 /nfs/dbraw/zinc/01/91/98/573019198.db2.gz KCUQCVHIACMLEV-WDEREUQCSA-N 2 1 178.279 0.694 10 30 ACEEMP C#CCCC[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 686252412 573019205 /nfs/dbraw/zinc/01/92/05/573019205.db2.gz KCUQCVHIACMLEV-WDEREUQCSA-N 2 1 178.279 0.694 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@H]21 686252403 573019337 /nfs/dbraw/zinc/01/93/37/573019337.db2.gz KCUQCVHIACMLEV-GHMZBOCLSA-N 2 1 178.279 0.694 10 30 ACEEMP C#CCCC[N@H+]1CC[C@@H]2C[NH2+]C[C@H]21 686252403 573019344 /nfs/dbraw/zinc/01/93/44/573019344.db2.gz KCUQCVHIACMLEV-GHMZBOCLSA-N 2 1 178.279 0.694 10 30 ACEEMP C#CCCC[N@H+]1CC[C@H]2C[NH2+]C[C@@H]21 686252408 573019965 /nfs/dbraw/zinc/01/99/65/573019965.db2.gz KCUQCVHIACMLEV-QWRGUYRKSA-N 2 1 178.279 0.694 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]21 686252408 573019959 /nfs/dbraw/zinc/01/99/59/573019959.db2.gz KCUQCVHIACMLEV-QWRGUYRKSA-N 2 1 178.279 0.694 10 30 ACEEMP CC[N@@H+](CC[C@@H](O)C[NH3+])C[C@@H](C)C#N 308477429 573027082 /nfs/dbraw/zinc/02/70/82/573027082.db2.gz FGKXOBGDLHWLJF-VHSXEESVSA-N 2 1 199.298 0.178 10 30 ACEEMP CC[N@@H+](CC[C@H](O)C[NH3+])C[C@H](C)C#N 308477430 573029256 /nfs/dbraw/zinc/02/92/56/573029256.db2.gz FGKXOBGDLHWLJF-ZJUUUORDSA-N 2 1 199.298 0.178 10 30 ACEEMP C[N@H+]1CC[C@@](CC[NH3+])(CCC#N)C1 259597939 573034031 /nfs/dbraw/zinc/03/40/31/573034031.db2.gz FCMQPOINOVRWPD-JTQLQIEISA-N 2 1 181.283 0.961 10 30 ACEEMP C[N@H+]1CC[C@](CC[NH3+])(CCC#N)C1 259597943 573035527 /nfs/dbraw/zinc/03/55/27/573035527.db2.gz FCMQPOINOVRWPD-SNVBAGLBSA-N 2 1 181.283 0.961 10 30 ACEEMP N#CCCCC[C@H]([NH3+])C[NH3+] 104589572 573046755 /nfs/dbraw/zinc/04/67/55/573046755.db2.gz MAIVNKFQWUZZFD-ZETCQYMHSA-N 2 1 141.218 0.356 10 30 ACEEMP N#CCCCC[C@@H]([NH3+])C[NH3+] 104589574 573047369 /nfs/dbraw/zinc/04/73/69/573047369.db2.gz MAIVNKFQWUZZFD-SSDOTTSWSA-N 2 1 141.218 0.356 10 30 ACEEMP C#CC[N@H+](C)C[C@@](C)(CC)C[NH3+] 128516331 573054020 /nfs/dbraw/zinc/05/40/20/573054020.db2.gz UAOJMNKHBYBBMB-JTQLQIEISA-N 2 1 168.284 0.926 10 30 ACEEMP C[C@@H]([NH3+])C1CC[NH+](CCC#N)CC1 82475079 573065682 /nfs/dbraw/zinc/06/56/82/573065682.db2.gz MHRNFEFCSJBXRN-SECBINFHSA-N 2 1 181.283 0.959 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@H](O)C1(C)C 308494322 573066389 /nfs/dbraw/zinc/06/63/89/573066389.db2.gz BGHXBKHXPBVEPY-JTQLQIEISA-N 2 1 198.310 0.607 10 30 ACEEMP C[C@H]([NH3+])C1CC[NH+](CCC#N)CC1 82475078 573066459 /nfs/dbraw/zinc/06/64/59/573066459.db2.gz MHRNFEFCSJBXRN-VIFPVBQESA-N 2 1 181.283 0.959 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@@H](O)C1(C)C 308494323 573067649 /nfs/dbraw/zinc/06/76/49/573067649.db2.gz BGHXBKHXPBVEPY-SNVBAGLBSA-N 2 1 198.310 0.607 10 30 ACEEMP C=C[C@H](C)[NH2+][C@H](C)C[NH3+] 235458457 573077921 /nfs/dbraw/zinc/07/79/21/573077921.db2.gz BZABCOWWVUDQAH-NKWVEPMBSA-N 2 1 128.219 0.498 10 30 ACEEMP C#CC[C@H](C)[NH2+][C@H](C)C[NH3+] 235458470 573080939 /nfs/dbraw/zinc/08/09/39/573080939.db2.gz KAZLPKYSEOMEIP-JGVFFNPUSA-N 2 1 140.230 0.335 10 30 ACEEMP C=CC[N@H+](C)CC1(OC)CC[NH2+]CC1 308490510 573078981 /nfs/dbraw/zinc/07/89/81/573078981.db2.gz QKUYURDSMRIDGN-UHFFFAOYSA-N 2 1 198.310 0.873 10 30 ACEEMP C=CC[C@H](C)[NH2+][C@H](C)C[NH3+] 235458526 573080818 /nfs/dbraw/zinc/08/08/18/573080818.db2.gz HUJAQJHFDJHVCP-JGVFFNPUSA-N 2 1 142.246 0.888 10 30 ACEEMP C=C[C@@H](CO)[NH2+][C@@H](C)CC[NH+](C)C 308256541 573101238 /nfs/dbraw/zinc/10/12/38/573101238.db2.gz KXDSNPMKXLADSF-UWVGGRQHSA-N 2 1 186.299 0.463 10 30 ACEEMP C=C[C@@H](CO)[NH2+][C@H](C)CC[NH+](C)C 308256543 573102304 /nfs/dbraw/zinc/10/23/04/573102304.db2.gz KXDSNPMKXLADSF-ZJUUUORDSA-N 2 1 186.299 0.463 10 30 ACEEMP C=C[C@H](CO)[NH2+][C@@H](C)CC[NH+](C)C 308256542 573102667 /nfs/dbraw/zinc/10/26/67/573102667.db2.gz KXDSNPMKXLADSF-VHSXEESVSA-N 2 1 186.299 0.463 10 30 ACEEMP C=C[C@H](CO)[NH2+][C@H](C)CC[NH+](C)C 308256540 573103556 /nfs/dbraw/zinc/10/35/56/573103556.db2.gz KXDSNPMKXLADSF-NXEZZACHSA-N 2 1 186.299 0.463 10 30 ACEEMP C[NH2+]CC#C[C@@H]1CC[N@@H+](C)C1 258232459 573105329 /nfs/dbraw/zinc/10/53/29/573105329.db2.gz PMZDTDCCXKJPPY-SECBINFHSA-N 2 1 152.241 0.161 10 30 ACEEMP C=CC[N@H+]1C[C@@H]([NH3+])CC1(C)C 259332586 573113588 /nfs/dbraw/zinc/11/35/88/573113588.db2.gz IWYKJRQEFDYDJV-QMMMGPOBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]([NH3+])CC1(C)C 259332586 573113592 /nfs/dbraw/zinc/11/35/92/573113592.db2.gz IWYKJRQEFDYDJV-QMMMGPOBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@@H](C)[NH2+][C@H](C)C[NH3+] 235461292 573114214 /nfs/dbraw/zinc/11/42/14/573114214.db2.gz BZABCOWWVUDQAH-RNFRBKRXSA-N 2 1 128.219 0.498 10 30 ACEEMP C#CC[C@@H](C)[NH2+][C@H](C)C[NH3+] 235461311 573114809 /nfs/dbraw/zinc/11/48/09/573114809.db2.gz KAZLPKYSEOMEIP-HTQZYQBOSA-N 2 1 140.230 0.335 10 30 ACEEMP CC(=[NH2+])NN=CC=CC=NNC(C)=[NH2+] 308266479 573119093 /nfs/dbraw/zinc/11/90/93/573119093.db2.gz SWAJIDZXGNGJKN-ZZNYLOSRSA-N 2 1 194.242 0.268 10 30 ACEEMP CC(C)([NH3+])C[C@@](C)([NH3+])C=O 104648306 573120405 /nfs/dbraw/zinc/12/04/05/573120405.db2.gz SAINFVUIOSHFBS-SSDOTTSWSA-N 2 1 144.218 0.030 10 30 ACEEMP C=CC[N@H+](C)C[C@H]1CC[C@@H](C[NH2+]C)O1 131967907 573127607 /nfs/dbraw/zinc/12/76/07/573127607.db2.gz CIJUMHCDCYSQOJ-WDEREUQCSA-N 2 1 198.310 0.871 10 30 ACEEMP C=C[C@@H](C)[NH2+]CC[NH3+] 141930171 573131689 /nfs/dbraw/zinc/13/16/89/573131689.db2.gz DOMDYHNTKKWMTI-ZCFIWIBFSA-N 2 1 114.192 0.109 10 30 ACEEMP C=C[C@H](C)[NH2+]CC[NH3+] 141929961 573134428 /nfs/dbraw/zinc/13/44/28/573134428.db2.gz DOMDYHNTKKWMTI-LURJTMIESA-N 2 1 114.192 0.109 10 30 ACEEMP N#CC[C@@H](N)c1cnccc1N 104661297 573135933 /nfs/dbraw/zinc/13/59/33/573135933.db2.gz IKBULCGTIFVZBU-SSDOTTSWSA-N 2 1 162.196 0.577 10 30 ACEEMP CC(C)[N@H+]1CC[C@@H]([C@@H]([NH3+])CS)C1 257955416 573137108 /nfs/dbraw/zinc/13/71/08/573137108.db2.gz ATJOJENWFUGIAP-BDAKNGLRSA-N 2 1 188.340 0.974 10 30 ACEEMP N#CCc1cc([C@@H]([NH3+])CN)cs1 104662571 573137348 /nfs/dbraw/zinc/13/73/48/573137348.db2.gz GVXUBSIYZLQRJZ-QMMMGPOBSA-N 2 1 181.264 0.773 10 30 ACEEMP CC(C)[N@H+]1CC[C@@H]([C@H]([NH3+])CS)C1 257955424 573137392 /nfs/dbraw/zinc/13/73/92/573137392.db2.gz ATJOJENWFUGIAP-RKDXNWHRSA-N 2 1 188.340 0.974 10 30 ACEEMP CC(C)[N@H+]1CC[C@H]([C@H]([NH3+])CS)C1 257955419 573138749 /nfs/dbraw/zinc/13/87/49/573138749.db2.gz ATJOJENWFUGIAP-DTWKUNHWSA-N 2 1 188.340 0.974 10 30 ACEEMP N#CC[C@H](N)c1cnccc1N 104661302 573139758 /nfs/dbraw/zinc/13/97/58/573139758.db2.gz IKBULCGTIFVZBU-ZETCQYMHSA-N 2 1 162.196 0.577 10 30 ACEEMP C[N@@H+]1CC[C@@H]([NH3+])[C@@H](CC#N)C1 258539195 573147700 /nfs/dbraw/zinc/14/77/00/573147700.db2.gz OGZLAUCYUCZFNX-JGVFFNPUSA-N 2 1 153.229 0.179 10 30 ACEEMP C[N@H+]1CC[C@@H]([NH3+])[C@@H](CC#N)C1 258539195 573147706 /nfs/dbraw/zinc/14/77/06/573147706.db2.gz OGZLAUCYUCZFNX-JGVFFNPUSA-N 2 1 153.229 0.179 10 30 ACEEMP C=CC[NH2+]CC1CC[NH+](CCN)CC1 258551797 573149276 /nfs/dbraw/zinc/14/92/76/573149276.db2.gz APGZCOFYYJQVMG-UHFFFAOYSA-N 2 1 197.326 0.433 10 30 ACEEMP C[N@@H+]1CC[C@H]([NH3+])[C@@H](CC#N)C1 258539201 573149978 /nfs/dbraw/zinc/14/99/78/573149978.db2.gz OGZLAUCYUCZFNX-YUMQZZPRSA-N 2 1 153.229 0.179 10 30 ACEEMP C[N@H+]1CC[C@H]([NH3+])[C@@H](CC#N)C1 258539201 573149986 /nfs/dbraw/zinc/14/99/86/573149986.db2.gz OGZLAUCYUCZFNX-YUMQZZPRSA-N 2 1 153.229 0.179 10 30 ACEEMP C[NH+](C)[C@@H](CS)[C@@H]1CC[N@@H+](C)C1 259346590 573150206 /nfs/dbraw/zinc/15/02/06/573150206.db2.gz FJLJSRJEWNMPPN-BDAKNGLRSA-N 2 1 188.340 0.798 10 30 ACEEMP C[NH+](C)[C@H](CS)[C@@H]1CC[N@@H+](C)C1 259346595 573150749 /nfs/dbraw/zinc/15/07/49/573150749.db2.gz FJLJSRJEWNMPPN-RKDXNWHRSA-N 2 1 188.340 0.798 10 30 ACEEMP C[NH+](C)[C@@H](CS)[C@H]1CC[N@@H+](C)C1 259346594 573153648 /nfs/dbraw/zinc/15/36/48/573153648.db2.gz FJLJSRJEWNMPPN-IUCAKERBSA-N 2 1 188.340 0.798 10 30 ACEEMP C[C@H](C#N)OCC[NH+]1CCC([NH3+])CC1 388684485 573154836 /nfs/dbraw/zinc/15/48/36/573154836.db2.gz KCHAJTPGONAOPQ-SECBINFHSA-N 2 1 197.282 0.338 10 30 ACEEMP C=C(C[NH3+])C[N@H+](C)[C@@H](CC)CO 393505669 573162030 /nfs/dbraw/zinc/16/20/30/573162030.db2.gz MREVRHOPCRFIID-VIFPVBQESA-N 2 1 172.272 0.204 10 30 ACEEMP C=C(C[NH3+])C[N@H+](C)[C@H](CC)CO 393505668 573162621 /nfs/dbraw/zinc/16/26/21/573162621.db2.gz MREVRHOPCRFIID-SECBINFHSA-N 2 1 172.272 0.204 10 30 ACEEMP C=C[C@H]([NH3+])c1c[nH+]ccc1N 104674835 573165419 /nfs/dbraw/zinc/16/54/19/573165419.db2.gz ITWVEJLBQZMXSN-ZETCQYMHSA-N 2 1 149.197 0.850 10 30 ACEEMP C=CC[N@@H+]1CC[C@H](C[NH3+])[C@@H]1C 259354325 573174829 /nfs/dbraw/zinc/17/48/29/573174829.db2.gz JVMVXHAVFLQTBX-DTWKUNHWSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CC[N@@H+]1CC[C@H](C[NH3+])[C@H]1C 259354332 573175668 /nfs/dbraw/zinc/17/56/68/573175668.db2.gz JVMVXHAVFLQTBX-RKDXNWHRSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H](C[NH3+])[C@@H]1C 259354328 573175783 /nfs/dbraw/zinc/17/57/83/573175783.db2.gz JVMVXHAVFLQTBX-IUCAKERBSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H](C[NH3+])[C@H]1C 259354322 573176144 /nfs/dbraw/zinc/17/61/44/573176144.db2.gz JVMVXHAVFLQTBX-BDAKNGLRSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CC[N@@H+]1CCC[C@@](C[NH3+])(N(C)C)C1 259358947 573182532 /nfs/dbraw/zinc/18/25/32/573182532.db2.gz OWCFXORNYVVOJE-NSHDSACASA-N 2 1 197.326 0.527 10 30 ACEEMP C=CC[N@@H+](C)CCCN1CC[NH2+]CC1 259363106 573188253 /nfs/dbraw/zinc/18/82/53/573188253.db2.gz UNGSHBMTBKTMJO-UHFFFAOYSA-N 2 1 197.326 0.400 10 30 ACEEMP C=CCO[C@H](C)C[NH2+]C[C@H]1CCC[NH2+]1 308518075 573220404 /nfs/dbraw/zinc/22/04/04/573220404.db2.gz GGYCZSPHMFDRLX-GHMZBOCLSA-N 2 1 198.310 0.919 10 30 ACEEMP C=C(C[NH3+])[C@H]1CCC[N@@H+]1CC 258244264 573234095 /nfs/dbraw/zinc/23/40/95/573234095.db2.gz QFULGMPQPWXKFL-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C[N@H+]1CC[C@H]([C@H](S)C[NH3+])C1 259050281 573248148 /nfs/dbraw/zinc/24/81/48/573248148.db2.gz ARVDMROZNRLEPE-NKWVEPMBSA-N 2 1 160.286 0.195 10 30 ACEEMP CC(C)(C#N)C[NH2+]CCC[NH3+] 129206568 573258669 /nfs/dbraw/zinc/25/86/69/573258669.db2.gz YRWIMXUQYMXBHQ-UHFFFAOYSA-N 2 1 155.245 0.475 10 30 ACEEMP C[C@@H](CC#N)[N@@H+](C)CCC[C@H](O)C[NH3+] 308530956 573260027 /nfs/dbraw/zinc/26/00/27/573260027.db2.gz QODDITDZOITETD-UWVGGRQHSA-N 2 1 199.298 0.320 10 30 ACEEMP C=C(CC[NH3+])C[NH+]1CCOCC1 258262385 573260692 /nfs/dbraw/zinc/26/06/92/573260692.db2.gz RIRIHMZINOWTDD-UHFFFAOYSA-N 2 1 170.256 0.224 10 30 ACEEMP C#CC[C@H](C)[NH2+]C[C@@H](O)C[N@H+](C)CC 308530917 573262020 /nfs/dbraw/zinc/26/20/20/573262020.db2.gz QNJMELOCXQTACA-WDEREUQCSA-N 2 1 198.310 0.300 10 30 ACEEMP C[C@H](CC#N)[N@@H+](C)CCC[C@H](O)C[NH3+] 308530960 573262377 /nfs/dbraw/zinc/26/23/77/573262377.db2.gz QODDITDZOITETD-ZJUUUORDSA-N 2 1 199.298 0.320 10 30 ACEEMP C#CC[C@@H](C)[NH2+]C[C@H](O)C[N@H+](C)CC 308530913 573263509 /nfs/dbraw/zinc/26/35/09/573263509.db2.gz QNJMELOCXQTACA-MNOVXSKESA-N 2 1 198.310 0.300 10 30 ACEEMP C[NH2+]CC#C[C@H]1CC[N@H+](C(C)C)C1 258280036 573287050 /nfs/dbraw/zinc/28/70/50/573287050.db2.gz SNLLVCQIBHNBBB-NSHDSACASA-N 2 1 180.295 0.940 10 30 ACEEMP C=C(C[NH2+]C)C[N@@H+]1CC[C@@](C)(OC)C1 308541582 573288554 /nfs/dbraw/zinc/28/85/54/573288554.db2.gz UIJPVWHEQQQQGT-LLVKDONJSA-N 2 1 198.310 0.873 10 30 ACEEMP C=C(C[NH2+]C)C[N@H+]1CC[C@@](C)(OC)C1 308541582 573288557 /nfs/dbraw/zinc/28/85/57/573288557.db2.gz UIJPVWHEQQQQGT-LLVKDONJSA-N 2 1 198.310 0.873 10 30 ACEEMP CC[N@H+]1CC[C@H]([C@H]([NH3+])CS)C1 257995432 573292766 /nfs/dbraw/zinc/29/27/66/573292766.db2.gz DLMCYWJXHVFELL-JGVFFNPUSA-N 2 1 174.313 0.585 10 30 ACEEMP CC[N@H+]1CC[C@@H]([C@@H]([NH3+])CS)C1 257995436 573292843 /nfs/dbraw/zinc/29/28/43/573292843.db2.gz DLMCYWJXHVFELL-SFYZADRCSA-N 2 1 174.313 0.585 10 30 ACEEMP CC[N@H+]1CCC[C@@H]1CC#CC[NH3+] 258286109 573301971 /nfs/dbraw/zinc/30/19/71/573301971.db2.gz SWGAYFWDODDIIH-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP C[NH+](C)C[C@@H](O)C[NH2+]CCCCC#N 717356180 573327227 /nfs/dbraw/zinc/32/72/27/573327227.db2.gz XXPGSBGWIVNHLN-JTQLQIEISA-N 2 1 199.298 0.192 10 30 ACEEMP C=C(C[NH3+])[C@@H]1CC[N@H+](CC)C1 258004950 573333315 /nfs/dbraw/zinc/33/33/15/573333315.db2.gz ASFYBBJXALBICF-SECBINFHSA-N 2 1 154.257 0.843 10 30 ACEEMP CC[N@H+](CCC#N)CC[C@@H](O)C[NH2+]C 308560538 573335179 /nfs/dbraw/zinc/33/51/79/573335179.db2.gz XAJZMUSFMWSGAY-SNVBAGLBSA-N 2 1 199.298 0.192 10 30 ACEEMP CC[N@@H+](CCC#N)CC[C@@H](O)C[NH2+]C 308560538 573335181 /nfs/dbraw/zinc/33/51/81/573335181.db2.gz XAJZMUSFMWSGAY-SNVBAGLBSA-N 2 1 199.298 0.192 10 30 ACEEMP C=C(C[NH3+])[C@H]1CC[N@H+](CC)C1 258004952 573335261 /nfs/dbraw/zinc/33/52/61/573335261.db2.gz ASFYBBJXALBICF-VIFPVBQESA-N 2 1 154.257 0.843 10 30 ACEEMP CC[N@H+](CCC#N)CC[C@H](O)C[NH2+]C 308560537 573336368 /nfs/dbraw/zinc/33/63/68/573336368.db2.gz XAJZMUSFMWSGAY-JTQLQIEISA-N 2 1 199.298 0.192 10 30 ACEEMP CC[N@@H+](CCC#N)CC[C@H](O)C[NH2+]C 308560537 573336377 /nfs/dbraw/zinc/33/63/77/573336377.db2.gz XAJZMUSFMWSGAY-JTQLQIEISA-N 2 1 199.298 0.192 10 30 ACEEMP N#CCCC[N@@H+]1CC[C@@H](C[NH3+])C1 50249007 573340346 /nfs/dbraw/zinc/34/03/46/573340346.db2.gz ULSWDSVNTFKYMQ-VIFPVBQESA-N 2 1 167.256 0.571 10 30 ACEEMP CC[N@H+]1CC[C@@H](CC#CC[NH2+]C)C1 258290443 573345563 /nfs/dbraw/zinc/34/55/63/573345563.db2.gz TYUXSSUYAXVICW-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP CC[N@H+]1CC[C@H](CC#CC[NH3+])C1 258294391 573360311 /nfs/dbraw/zinc/36/03/11/573360311.db2.gz UDVOJLRGWWUAPY-JTQLQIEISA-N 2 1 166.268 0.680 10 30 ACEEMP C#CCC[NH2+]C1(C[NH3+])CC1 236208807 573388179 /nfs/dbraw/zinc/38/81/79/573388179.db2.gz FMBYIIBUJXRAEZ-UHFFFAOYSA-N 2 1 138.214 0.091 10 30 ACEEMP C#CCCC[N@@H+]1C[C@H](C)[C@@H]([NH3+])C1 235583748 573391538 /nfs/dbraw/zinc/39/15/38/573391538.db2.gz IFCHXWFEEDEZPG-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C=CC[N@H+](CCO)C[C@H](C)C1C[NH2+]C1 129825819 573395033 /nfs/dbraw/zinc/39/50/33/573395033.db2.gz CCGDKFQHISCTEX-JTQLQIEISA-N 2 1 198.310 0.322 10 30 ACEEMP C[C@H](C#N)C[NH2+][C@@H]1CC[C@H]([NH3+])C1 86400342 573406030 /nfs/dbraw/zinc/40/60/30/573406030.db2.gz GRVQDTSRXIPOJY-HRDYMLBCSA-N 2 1 167.256 0.615 10 30 ACEEMP N#CCC[NH2+][C@@H]1CC[C@H]([NH3+])C1 86398062 573406045 /nfs/dbraw/zinc/40/60/45/573406045.db2.gz YXZYYQDGBBUHGF-JGVFFNPUSA-N 2 1 153.229 0.369 10 30 ACEEMP N#CCC[NH2+][C@H]1CC[C@H]([NH3+])C1 86398060 573407306 /nfs/dbraw/zinc/40/73/06/573407306.db2.gz YXZYYQDGBBUHGF-YUMQZZPRSA-N 2 1 153.229 0.369 10 30 ACEEMP N#CCC[NH2+][C@@H]1CC[C@@H]([NH3+])C1 86398058 573407511 /nfs/dbraw/zinc/40/75/11/573407511.db2.gz YXZYYQDGBBUHGF-HTQZYQBOSA-N 2 1 153.229 0.369 10 30 ACEEMP N#CCC[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 86402487 573411315 /nfs/dbraw/zinc/41/13/15/573411315.db2.gz KLPUPVYYKBQHKX-RKDXNWHRSA-N 2 1 167.256 0.760 10 30 ACEEMP C=CC[NH2+]C1CC[NH+](CCOC)CC1 308579797 573415126 /nfs/dbraw/zinc/41/51/26/573415126.db2.gz GBZYCHWYWAWQKZ-UHFFFAOYSA-N 2 1 198.310 0.873 10 30 ACEEMP C[NH2+]CC#C[C@H]1CCC[N@@H+](C)C1 258026623 573422800 /nfs/dbraw/zinc/42/28/00/573422800.db2.gz BWNBOVLMBCTFCQ-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C[NH2+]CC#C[C@@H]1CCC[N@@H+](C)C1 258028817 573426121 /nfs/dbraw/zinc/42/61/21/573426121.db2.gz BWNBOVLMBCTFCQ-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@@H+]1CCC[C@@H](CC[NH3+])C1 69724201 573432311 /nfs/dbraw/zinc/43/23/11/573432311.db2.gz DHFGAXROPGNXFK-JTQLQIEISA-N 2 1 166.268 0.680 10 30 ACEEMP CCO[C@@H]1CC[N@@H+](CC#CC[NH3+])C1 717425909 573438803 /nfs/dbraw/zinc/43/88/03/573438803.db2.gz CHDOYUVJGNOVEG-SNVBAGLBSA-N 2 1 182.267 0.059 10 30 ACEEMP CO[C@@]1(C)CC[N@@H+](CC#CC[NH3+])C1 717425944 573439044 /nfs/dbraw/zinc/43/90/44/573439044.db2.gz CYGQQNPRJUQPGC-JTQLQIEISA-N 2 1 182.267 0.059 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CC[N@@H+](CC)C1 50521883 573439512 /nfs/dbraw/zinc/43/95/12/573439512.db2.gz OJQVUFLQRSXMEP-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CC[N@H+](CC)C1 50521883 573439518 /nfs/dbraw/zinc/43/95/18/573439518.db2.gz OJQVUFLQRSXMEP-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[NH2+][C@@H](C)CC[NH+](C)C 50522206 573442504 /nfs/dbraw/zinc/44/25/04/573442504.db2.gz RFWLNVGAYSWYKH-VIFPVBQESA-N 2 1 154.257 0.549 10 30 ACEEMP C#CC[NH2+]C[C@H]1CC[N@@H+](CC)C1 50521881 573442755 /nfs/dbraw/zinc/44/27/55/573442755.db2.gz OJQVUFLQRSXMEP-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[NH2+]C[C@H]1CC[N@H+](CC)C1 50521881 573442758 /nfs/dbraw/zinc/44/27/58/573442758.db2.gz OJQVUFLQRSXMEP-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CC[N@@H+](C2CC2)C1 50521928 573443949 /nfs/dbraw/zinc/44/39/49/573443949.db2.gz WTFCIFOCFJCWTQ-JTQLQIEISA-N 2 1 178.279 0.694 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CC[N@H+](C2CC2)C1 50521928 573443955 /nfs/dbraw/zinc/44/39/55/573443955.db2.gz WTFCIFOCFJCWTQ-JTQLQIEISA-N 2 1 178.279 0.694 10 30 ACEEMP C#CC[NH2+][C@H](C)CC[NH+](C)C 50522208 573444269 /nfs/dbraw/zinc/44/42/69/573444269.db2.gz RFWLNVGAYSWYKH-SECBINFHSA-N 2 1 154.257 0.549 10 30 ACEEMP C=C(C[NH3+])C[C@@H]1CCC[N@@H+]1C 258359194 573454223 /nfs/dbraw/zinc/45/42/23/573454223.db2.gz ZBQQFKSZRULEFN-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C[N@H+]1CCC[C@@H]1C#CC[NH3+] 258360654 573454404 /nfs/dbraw/zinc/45/44/04/573454404.db2.gz ZGRYUKWATYAEKO-QMMMGPOBSA-N 2 1 138.214 0.043 10 30 ACEEMP C=C(CC[NH2+]C)C[NH+]1CCOCC1 258360718 573456550 /nfs/dbraw/zinc/45/65/50/573456550.db2.gz ZHRVSJSZTCKAAN-UHFFFAOYSA-N 2 1 184.283 0.484 10 30 ACEEMP CC[C@@H]1COCC[N@@H+]1CC#CC[NH3+] 717438385 573461497 /nfs/dbraw/zinc/46/14/97/573461497.db2.gz YHBUWPWTXNXWHP-SNVBAGLBSA-N 2 1 182.267 0.059 10 30 ACEEMP CC[C@@H]1COCC[N@H+]1CC#CC[NH3+] 717438385 573461505 /nfs/dbraw/zinc/46/15/05/573461505.db2.gz YHBUWPWTXNXWHP-SNVBAGLBSA-N 2 1 182.267 0.059 10 30 ACEEMP C[C@H]1COCCC[N@H+]1CC#CC[NH3+] 717437233 573461951 /nfs/dbraw/zinc/46/19/51/573461951.db2.gz LKDGICAVYMTQQD-JTQLQIEISA-N 2 1 182.267 0.059 10 30 ACEEMP CC[C@H]1COCC[N@@H+]1CC#CC[NH3+] 717438382 573462470 /nfs/dbraw/zinc/46/24/70/573462470.db2.gz YHBUWPWTXNXWHP-JTQLQIEISA-N 2 1 182.267 0.059 10 30 ACEEMP CC[C@H]1COCC[N@H+]1CC#CC[NH3+] 717438382 573462475 /nfs/dbraw/zinc/46/24/75/573462475.db2.gz YHBUWPWTXNXWHP-JTQLQIEISA-N 2 1 182.267 0.059 10 30 ACEEMP CC(C)[N@@H+](CC#CC[NH3+])CCN(C)C 717438391 573462978 /nfs/dbraw/zinc/46/29/78/573462978.db2.gz YJFHIYMQYACKJX-UHFFFAOYSA-N 2 1 197.326 0.221 10 30 ACEEMP CC(C)[N@H+](CC#CC[NH3+])CCN(C)C 717438391 573462983 /nfs/dbraw/zinc/46/29/83/573462983.db2.gz YJFHIYMQYACKJX-UHFFFAOYSA-N 2 1 197.326 0.221 10 30 ACEEMP CC[N@@H+](CC#CC[NH3+])C1CCC1 717438235 573463079 /nfs/dbraw/zinc/46/30/79/573463079.db2.gz XGYSOIZORYPDCX-UHFFFAOYSA-N 2 1 166.268 0.823 10 30 ACEEMP C[C@@H]1COCCC[N@H+]1CC#CC[NH3+] 717437235 573463207 /nfs/dbraw/zinc/46/32/07/573463207.db2.gz LKDGICAVYMTQQD-SNVBAGLBSA-N 2 1 182.267 0.059 10 30 ACEEMP Cc1cc(C[NH2+]CC#CC[NH3+])sn1 717442654 573464055 /nfs/dbraw/zinc/46/40/55/573464055.db2.gz QHHXBCUQOSZKBG-UHFFFAOYSA-N 2 1 195.291 0.503 10 30 ACEEMP C[N@H+]1CCC[C@H](C#CC[NH3+])C1 258037334 573464767 /nfs/dbraw/zinc/46/47/67/573464767.db2.gz CHVGXMKTVXSTQU-VIFPVBQESA-N 2 1 152.241 0.290 10 30 ACEEMP COC[C@@]1(C)CC[N@@H+](CC#CC[NH3+])C1 717441702 573464830 /nfs/dbraw/zinc/46/48/30/573464830.db2.gz CTFORSRAMLTEDM-NSHDSACASA-N 2 1 196.294 0.307 10 30 ACEEMP [NH3+]CC#CC[N@H+]1C[C@H]2CC=CC[C@H]2C1 717442668 573465357 /nfs/dbraw/zinc/46/53/57/573465357.db2.gz QLUWZKSTOJNXDP-TXEJJXNPSA-N 2 1 190.290 0.847 10 30 ACEEMP COC[C@]1(C)CC[N@@H+](CC#CC[NH3+])C1 717441700 573465642 /nfs/dbraw/zinc/46/56/42/573465642.db2.gz CTFORSRAMLTEDM-LLVKDONJSA-N 2 1 196.294 0.307 10 30 ACEEMP [NH3+]CC#CC[N@H+]1CC[C@H](C2CC2)C1 717441642 573465678 /nfs/dbraw/zinc/46/56/78/573465678.db2.gz CARVEBVAZLQMAB-NSHDSACASA-N 2 1 178.279 0.680 10 30 ACEEMP C[N@H+]1CCC[C@@H](C#CC[NH3+])C1 258037332 573465934 /nfs/dbraw/zinc/46/59/34/573465934.db2.gz CHVGXMKTVXSTQU-SECBINFHSA-N 2 1 152.241 0.290 10 30 ACEEMP C[N@H+](CC#CC[NH3+])Cc1ccncc1 717441636 573466033 /nfs/dbraw/zinc/46/60/33/573466033.db2.gz BVJGKQHTEQWGNR-UHFFFAOYSA-N 2 1 189.262 0.476 10 30 ACEEMP C[N@@H+](CC#CC[NH3+])Cc1ccncc1 717441636 573466036 /nfs/dbraw/zinc/46/60/36/573466036.db2.gz BVJGKQHTEQWGNR-UHFFFAOYSA-N 2 1 189.262 0.476 10 30 ACEEMP [NH3+]CC#CC[N@H+]1CC[C@@H](C2CC2)C1 717441640 573466763 /nfs/dbraw/zinc/46/67/63/573466763.db2.gz CARVEBVAZLQMAB-LLVKDONJSA-N 2 1 178.279 0.680 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCC[C@H]1C[C@@H](C)O 308593002 573471270 /nfs/dbraw/zinc/47/12/70/573471270.db2.gz PZMGDZIENNSRQL-MNOVXSKESA-N 2 1 198.310 0.737 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCC[C@H]1C[C@H](C)O 308593003 573471783 /nfs/dbraw/zinc/47/17/83/573471783.db2.gz PZMGDZIENNSRQL-QWRGUYRKSA-N 2 1 198.310 0.737 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCC[C@@H]1C[C@H](C)O 308593004 573471679 /nfs/dbraw/zinc/47/16/79/573471679.db2.gz PZMGDZIENNSRQL-WDEREUQCSA-N 2 1 198.310 0.737 10 30 ACEEMP C[NH+](C)CC[C@@H]1CCC[C@]1([NH3+])C#N 86532027 573481473 /nfs/dbraw/zinc/48/14/73/573481473.db2.gz GHRBRRPTBJUTHU-UWVGGRQHSA-N 2 1 181.283 0.959 10 30 ACEEMP C[NH+](C)CC[C@H]1CCC[C@@]1([NH3+])C#N 86532033 573483392 /nfs/dbraw/zinc/48/33/92/573483392.db2.gz GHRBRRPTBJUTHU-NXEZZACHSA-N 2 1 181.283 0.959 10 30 ACEEMP C[C@@H]1O[C@H](C)C[C@@H]1[N@@H+](C)CC#CC[NH3+] 717457692 573496909 /nfs/dbraw/zinc/49/69/09/573496909.db2.gz YDKOWUOJICRBJH-VWYCJHECSA-N 2 1 196.294 0.446 10 30 ACEEMP C[C@@H]1C[C@H]([N@@H+](C)CC#CC[NH3+])[C@@H](C)O1 717457686 573496951 /nfs/dbraw/zinc/49/69/51/573496951.db2.gz YDKOWUOJICRBJH-MXWKQRLJSA-N 2 1 196.294 0.446 10 30 ACEEMP C[C@@H]1C[C@@H]([N@@H+](C)CC#CC[NH3+])[C@@H](C)O1 717457682 573497523 /nfs/dbraw/zinc/49/75/23/573497523.db2.gz YDKOWUOJICRBJH-GMTAPVOTSA-N 2 1 196.294 0.446 10 30 ACEEMP CCO[C@@H]1CCC[N@@H+](CC#CC[NH3+])C1 717457792 573497630 /nfs/dbraw/zinc/49/76/30/573497630.db2.gz ZEFHNRDROVRKBP-LLVKDONJSA-N 2 1 196.294 0.449 10 30 ACEEMP C=CCC[N@H+](C)C[C@@H]1OCC[C@H]1C[NH3+] 715298666 573497958 /nfs/dbraw/zinc/49/79/58/573497958.db2.gz CBRXCKMNLMAYDP-QWRGUYRKSA-N 2 1 198.310 0.858 10 30 ACEEMP C[N@@H+](CC#CC[NH3+])CC1CCOCC1 717457799 573498413 /nfs/dbraw/zinc/49/84/13/573498413.db2.gz ZEIVMBZQZVNQMO-UHFFFAOYSA-N 2 1 196.294 0.307 10 30 ACEEMP [NH3+]CC#CC[N@H+]1CC[C@@H]2C[C@@H]2C1 717458427 573498630 /nfs/dbraw/zinc/49/86/30/573498630.db2.gz BPQGMBXWJGCBOH-NXEZZACHSA-N 2 1 164.252 0.290 10 30 ACEEMP CC[N@@H+](CC#CC[NH3+])C[C@@H]1CCCO1 717456813 573498704 /nfs/dbraw/zinc/49/87/04/573498704.db2.gz KODQPTCOSLBMTB-NSHDSACASA-N 2 1 196.294 0.449 10 30 ACEEMP [NH3+]CC#CC[N@H+]1CC[C@H]2C[C@H]2C1 717458430 573498768 /nfs/dbraw/zinc/49/87/68/573498768.db2.gz BPQGMBXWJGCBOH-UWVGGRQHSA-N 2 1 164.252 0.290 10 30 ACEEMP C=CCC[N@H+](C)C[C@H]1OCC[C@H]1C[NH3+] 715298669 573501985 /nfs/dbraw/zinc/50/19/85/573501985.db2.gz CBRXCKMNLMAYDP-WDEREUQCSA-N 2 1 198.310 0.858 10 30 ACEEMP C=CC[NH2+]CCCC[NH+]1CCNCC1 258697394 573502297 /nfs/dbraw/zinc/50/22/97/573502297.db2.gz QYWKRURRVQTEAE-UHFFFAOYSA-N 2 1 197.326 0.447 10 30 ACEEMP CO[C@H]1CCC[N@@H+](CC#CC[NH3+])CC1 717458950 573504424 /nfs/dbraw/zinc/50/44/24/573504424.db2.gz GCABLKPDRMQALU-NSHDSACASA-N 2 1 196.294 0.449 10 30 ACEEMP C[NH2+]CCC[N@H+](C)CCO[C@@H](C)C#N 388692771 573510273 /nfs/dbraw/zinc/51/02/73/573510273.db2.gz LGYZNKTYYUJZLH-JTQLQIEISA-N 2 1 199.298 0.456 10 30 ACEEMP C[NH2+]CCC[N@@H+](C)CCO[C@@H](C)C#N 388692771 573510280 /nfs/dbraw/zinc/51/02/80/573510280.db2.gz LGYZNKTYYUJZLH-JTQLQIEISA-N 2 1 199.298 0.456 10 30 ACEEMP C#CC[N@@H+](C)CC[C@@H](C)[NH2+]CC 130296723 573510564 /nfs/dbraw/zinc/51/05/64/573510564.db2.gz BZKSZKBXOKHFMT-SNVBAGLBSA-N 2 1 168.284 0.940 10 30 ACEEMP C#CC[N@H+](C)CC[C@@H](C)[NH2+]CC 130296723 573510566 /nfs/dbraw/zinc/51/05/66/573510566.db2.gz BZKSZKBXOKHFMT-SNVBAGLBSA-N 2 1 168.284 0.940 10 30 ACEEMP C#CC[N@H+](CC)C[C@@H]1CC[NH2+][C@@H]1C 130385715 573510779 /nfs/dbraw/zinc/51/07/79/573510779.db2.gz IARCZSLMWUWIHX-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](CC)C[C@@H]1CC[C@H](C[NH3+])O1 130384124 573512738 /nfs/dbraw/zinc/51/27/38/573512738.db2.gz XIDJAKOTJYMBPX-MNOVXSKESA-N 2 1 196.294 0.448 10 30 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UDGSIBLVSLEROJ-VIFPVBQESA-N 2 1 191.234 0.531 10 30 ACEEMP C#CC[N@H+](C)CCC[NH2+]C1CC1 126720068 573689407 /nfs/dbraw/zinc/68/94/07/573689407.db2.gz BBHCNZMUBACWLZ-UHFFFAOYSA-N 2 1 166.268 0.694 10 30 ACEEMP C#CC[N@@H+](C)CCC[NH2+]C1CC1 126720068 573689413 /nfs/dbraw/zinc/68/94/13/573689413.db2.gz BBHCNZMUBACWLZ-UHFFFAOYSA-N 2 1 166.268 0.694 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[C@H](C[NH2+]C)O1 130846187 573689488 /nfs/dbraw/zinc/68/94/88/573689488.db2.gz QTXCVDMQIZKKAE-MNOVXSKESA-N 2 1 196.294 0.318 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[C@@H](C[NH2+]C)O1 130845502 573689822 /nfs/dbraw/zinc/68/98/22/573689822.db2.gz QTXCVDMQIZKKAE-WDEREUQCSA-N 2 1 196.294 0.318 10 30 ACEEMP C=C[C@H](CO)[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 717534606 573690139 /nfs/dbraw/zinc/69/01/39/573690139.db2.gz QLEMTIPTVNHFIW-NFLHVTIKSA-N 2 1 196.294 0.406 10 30 ACEEMP C=C(CC)C[N@@H+](C)C[C@@H]1CNCCO1 126869897 573702114 /nfs/dbraw/zinc/70/21/14/573702114.db2.gz KUTKJZPTXQHRBI-NSHDSACASA-N 2 1 198.310 0.873 10 30 ACEEMP C=C(CC)C[N@@H+](C)C[C@H]1CNCCO1 126870121 573704573 /nfs/dbraw/zinc/70/45/73/573704573.db2.gz KUTKJZPTXQHRBI-LLVKDONJSA-N 2 1 198.310 0.873 10 30 ACEEMP C#CC[N@@H+](C)[C@H](C)CC[NH2+]CC 130877463 573722858 /nfs/dbraw/zinc/72/28/58/573722858.db2.gz JXAYJPULMSHVBA-SNVBAGLBSA-N 2 1 168.284 0.940 10 30 ACEEMP CC[N@H+]1CCCC[C@H]1C#CC[NH3+] 258094990 573712827 /nfs/dbraw/zinc/71/28/27/573712827.db2.gz GSJDUKRDKCKKLU-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP C#CC[N@H+](C)[C@H](C)[C@@H](C)C[NH2+]C 130864776 573716481 /nfs/dbraw/zinc/71/64/81/573716481.db2.gz ZPWZNIBBDNAOAD-VHSXEESVSA-N 2 1 168.284 0.795 10 30 ACEEMP C#CC[N@H+](C)[C@H](C)[C@H](C)C[NH2+]C 130864998 573717210 /nfs/dbraw/zinc/71/72/10/573717210.db2.gz ZPWZNIBBDNAOAD-NXEZZACHSA-N 2 1 168.284 0.795 10 30 ACEEMP C#CC[N@@H+](C)CC(C)(C)C[NH2+]C 130863781 573717811 /nfs/dbraw/zinc/71/78/11/573717811.db2.gz WRZSZQWMIKMNGP-UHFFFAOYSA-N 2 1 168.284 0.797 10 30 ACEEMP C#CC[N@H+](C)CC(C)(C)C[NH2+]C 130863781 573717816 /nfs/dbraw/zinc/71/78/16/573717816.db2.gz WRZSZQWMIKMNGP-UHFFFAOYSA-N 2 1 168.284 0.797 10 30 ACEEMP C#CC[N@H+](C)[C@@H](C)[C@H](C)C[NH2+]C 130865430 573718604 /nfs/dbraw/zinc/71/86/04/573718604.db2.gz ZPWZNIBBDNAOAD-ZJUUUORDSA-N 2 1 168.284 0.795 10 30 ACEEMP C#CC[N@@H+](C)[C@H]1CC[C@H]1C[NH2+]CC 130889059 573719946 /nfs/dbraw/zinc/71/99/46/573719946.db2.gz RWGRTSGFRCHKSR-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)[C@H]1CC[C@H]1C[NH2+]CC 130889059 573719953 /nfs/dbraw/zinc/71/99/53/573719953.db2.gz RWGRTSGFRCHKSR-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C=C[C@H](CO)[NH2+]CCC[NH+]1CCCC1 717544619 573720501 /nfs/dbraw/zinc/72/05/01/573720501.db2.gz WJDCJRPMAQNYEB-LLVKDONJSA-N 2 1 198.310 0.609 10 30 ACEEMP C=C[C@@H](CO)[NH2+]CCC[NH+]1CCCC1 717544621 573720587 /nfs/dbraw/zinc/72/05/87/573720587.db2.gz WJDCJRPMAQNYEB-NSHDSACASA-N 2 1 198.310 0.609 10 30 ACEEMP C#CC[N@@H+](C)[C@@H](C)CC[NH2+]CC 130877665 573721828 /nfs/dbraw/zinc/72/18/28/573721828.db2.gz JXAYJPULMSHVBA-JTQLQIEISA-N 2 1 168.284 0.940 10 30 ACEEMP C#CC[N@H+](C)[C@@H](C)CC[NH2+]CC 130877665 573721835 /nfs/dbraw/zinc/72/18/35/573721835.db2.gz JXAYJPULMSHVBA-JTQLQIEISA-N 2 1 168.284 0.940 10 30 ACEEMP C#CC[N@H+](C)CCCCC[NH2+]C 130878101 573722177 /nfs/dbraw/zinc/72/21/77/573722177.db2.gz UEGMORUSSFNEKK-UHFFFAOYSA-N 2 1 168.284 0.941 10 30 ACEEMP CC[N@H+]1CC[C@H](C#CC[NH2+]C)C1 258104738 573722186 /nfs/dbraw/zinc/72/21/86/573722186.db2.gz HGXSIXBXJPCIFZ-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@H+](C)[C@@H](C)CCC[NH2+]C 130887667 573722349 /nfs/dbraw/zinc/72/23/49/573722349.db2.gz NHUDYFZXQCKGSX-JTQLQIEISA-N 2 1 168.284 0.940 10 30 ACEEMP C#CC[N@@H+](C)[C@H]1CC[C@@H]1C[NH2+]CC 130889286 573722789 /nfs/dbraw/zinc/72/27/89/573722789.db2.gz RWGRTSGFRCHKSR-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)[C@H]1CC[C@@H]1C[NH2+]CC 130889286 573722796 /nfs/dbraw/zinc/72/27/96/573722796.db2.gz RWGRTSGFRCHKSR-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)[C@H](C)CC[NH2+]CC 130877463 573722862 /nfs/dbraw/zinc/72/28/62/573722862.db2.gz JXAYJPULMSHVBA-SNVBAGLBSA-N 2 1 168.284 0.940 10 30 ACEEMP C#CC[N@H+](CC)[C@H](C)CC[NH3+] 130911880 573726517 /nfs/dbraw/zinc/72/65/17/573726517.db2.gz DINGWQAHZXUFFY-SECBINFHSA-N 2 1 154.257 0.679 10 30 ACEEMP C#CC[N@H+](CC)[C@@H](C)CC[NH2+]C 130904952 573726705 /nfs/dbraw/zinc/72/67/05/573726705.db2.gz VPCVNXKWGPZZEC-JTQLQIEISA-N 2 1 168.284 0.940 10 30 ACEEMP C=C(C[NH3+])C[C@@H]1CC[N@H+](C)C1 258109294 573727216 /nfs/dbraw/zinc/72/72/16/573727216.db2.gz HQRKUTSKJWEUBA-VIFPVBQESA-N 2 1 154.257 0.843 10 30 ACEEMP C[NH2+]CC#C[C@@H]1CCC[N@H+]1C 258109287 573728514 /nfs/dbraw/zinc/72/85/14/573728514.db2.gz HQRDAVPPHBIYFO-SECBINFHSA-N 2 1 152.241 0.303 10 30 ACEEMP C[NH2+]CC#C[C@H]1CCC[N@H+]1C 258109288 573728645 /nfs/dbraw/zinc/72/86/45/573728645.db2.gz HQRDAVPPHBIYFO-VIFPVBQESA-N 2 1 152.241 0.303 10 30 ACEEMP C#CCC[NH2+][C@H]1CC[N@H+]2CCC[C@@H]12 223353850 573729177 /nfs/dbraw/zinc/72/91/77/573729177.db2.gz CWIZBDNPJYICQG-QWRGUYRKSA-N 2 1 178.279 0.836 10 30 ACEEMP C#CCC[NH2+][C@@H]1CC[N@@H+]2CCC[C@@H]12 223353794 573729041 /nfs/dbraw/zinc/72/90/41/573729041.db2.gz CWIZBDNPJYICQG-MNOVXSKESA-N 2 1 178.279 0.836 10 30 ACEEMP C#CCC[NH2+][C@@H]1CC[N@H+]2CCC[C@@H]12 223353794 573729047 /nfs/dbraw/zinc/72/90/47/573729047.db2.gz CWIZBDNPJYICQG-MNOVXSKESA-N 2 1 178.279 0.836 10 30 ACEEMP C#CCC[NH2+][C@H]1CC[N@@H+]2CCC[C@@H]12 223353850 573729172 /nfs/dbraw/zinc/72/91/72/573729172.db2.gz CWIZBDNPJYICQG-QWRGUYRKSA-N 2 1 178.279 0.836 10 30 ACEEMP C[C@@H]1C[C@H](C[NH3+])C[N@H+]1CCCC#N 126954616 573732947 /nfs/dbraw/zinc/73/29/47/573732947.db2.gz LQUJQXNUDQOMQE-NXEZZACHSA-N 2 1 181.283 0.959 10 30 ACEEMP C[C@H]1C[C@@H](C[NH3+])C[N@H+]1CCCC#N 126955296 573733320 /nfs/dbraw/zinc/73/33/20/573733320.db2.gz LQUJQXNUDQOMQE-UWVGGRQHSA-N 2 1 181.283 0.959 10 30 ACEEMP C#CC[N@H+](CC)[C@H]1CC[C@@H]1C[NH3+] 130921507 573733424 /nfs/dbraw/zinc/73/34/24/573733424.db2.gz JDADPDYCKVVMGX-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C=C[C@@H](C)N(C)C[C@@H]1C[NH2+]CCO1 126908218 573743262 /nfs/dbraw/zinc/74/32/62/573743262.db2.gz ACLBDLCNMDNVLS-ZJUUUORDSA-N 2 1 184.283 0.481 10 30 ACEEMP C#CC[N@H+](CC=C)C[C@H](C)C1C[NH2+]C1 308705314 573752049 /nfs/dbraw/zinc/75/20/49/573752049.db2.gz WPHYTYHCGRZJMF-NSHDSACASA-N 2 1 192.306 0.963 10 30 ACEEMP CC[C@@H]1C[C@@H](N)[C@@H](C#N)CN1C 259564946 573759128 /nfs/dbraw/zinc/75/91/28/573759128.db2.gz CQXPLBQBRHBIGP-DJLDLDEBSA-N 2 1 167.256 0.568 10 30 ACEEMP C=C(C)C[N@H+]1CCC[C@@](O)(C[NH3+])C1 238087585 573762077 /nfs/dbraw/zinc/76/20/77/573762077.db2.gz INOVYAONZSZUGP-SNVBAGLBSA-N 2 1 184.283 0.348 10 30 ACEEMP C[N@H+]1CC[C@H](CC[NH2+]CCC#N)C1 258926210 573766934 /nfs/dbraw/zinc/76/69/34/573766934.db2.gz OLGKCKGGJDBUTQ-JTQLQIEISA-N 2 1 181.283 0.831 10 30 ACEEMP C=C(C)C[N@H+]1CCC[C@](O)(C[NH3+])C1 238087628 573765016 /nfs/dbraw/zinc/76/50/16/573765016.db2.gz INOVYAONZSZUGP-JTQLQIEISA-N 2 1 184.283 0.348 10 30 ACEEMP C[NH+](C)C1CC[NH+](CCS)CC1 87058238 573765266 /nfs/dbraw/zinc/76/52/66/573765266.db2.gz XDUYWXBJQCWMNL-UHFFFAOYSA-N 2 1 188.340 0.942 10 30 ACEEMP C[NH2+]C[C@H](O)CC[N@H+](C)[C@@H](C)CC#N 308711541 573766828 /nfs/dbraw/zinc/76/68/28/573766828.db2.gz YZLRRISYCHQOLO-VHSXEESVSA-N 2 1 199.298 0.191 10 30 ACEEMP C[NH2+]C[C@H](O)CC[N@@H+](C)[C@@H](C)CC#N 308711541 573766832 /nfs/dbraw/zinc/76/68/32/573766832.db2.gz YZLRRISYCHQOLO-VHSXEESVSA-N 2 1 199.298 0.191 10 30 ACEEMP C=C(CC[NH3+])[C@H]1CC[N@H+](C)C1 258130129 573789247 /nfs/dbraw/zinc/78/92/47/573789247.db2.gz IXHKWZCTFORHAK-VIFPVBQESA-N 2 1 154.257 0.843 10 30 ACEEMP CC#CC[NH2+][C@H](C)C1C[NH2+]C1 686244399 573789373 /nfs/dbraw/zinc/78/93/73/573789373.db2.gz GBCVBROVPFPMDJ-MRVPVSSYSA-N 2 1 152.241 0.207 10 30 ACEEMP C=C(CC[NH3+])[C@@H]1CC[N@H+](C)C1 258130128 573790788 /nfs/dbraw/zinc/79/07/88/573790788.db2.gz IXHKWZCTFORHAK-SECBINFHSA-N 2 1 154.257 0.843 10 30 ACEEMP C[C@H](C#N)C[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 84221559 573798706 /nfs/dbraw/zinc/79/87/06/573798706.db2.gz ZPVYPAJFPWNISH-OPRDCNLKSA-N 2 1 181.283 0.863 10 30 ACEEMP C#CC[N@H+](C)CCC[C@@H](C)C[NH3+] 131314471 573813013 /nfs/dbraw/zinc/81/30/13/573813013.db2.gz VAKFCEJZSRSLRE-SNVBAGLBSA-N 2 1 168.284 0.926 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CCC[C@H]1CCO 393591857 573813517 /nfs/dbraw/zinc/81/35/17/573813517.db2.gz UPDCXOZIAAHZHF-JTQLQIEISA-N 2 1 184.283 0.348 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CCC[C@@H]1CCO 393591858 573816462 /nfs/dbraw/zinc/81/64/62/573816462.db2.gz UPDCXOZIAAHZHF-SNVBAGLBSA-N 2 1 184.283 0.348 10 30 ACEEMP CC(C)[C@@H]1C[C@H](N)[C@H](C#N)C[N@@H+]1C 259622250 573817070 /nfs/dbraw/zinc/81/70/70/573817070.db2.gz GVCIHVMZNHCPDS-UTLUCORTSA-N 2 1 181.283 0.814 10 30 ACEEMP CC(C)[C@@H]1C[C@H](N)[C@H](C#N)C[N@H+]1C 259622250 573817075 /nfs/dbraw/zinc/81/70/75/573817075.db2.gz GVCIHVMZNHCPDS-UTLUCORTSA-N 2 1 181.283 0.814 10 30 ACEEMP C=CC[N@H+](C)C[C@@H]1COC[C@@H]1[NH2+]CC 131422092 573833163 /nfs/dbraw/zinc/83/31/63/573833163.db2.gz ZLAQJMLHYOBCTD-MNOVXSKESA-N 2 1 198.310 0.729 10 30 ACEEMP C=CC[N@H+](C)C[C@H]1COC[C@@H]1[NH2+]CC 131421662 573833572 /nfs/dbraw/zinc/83/35/72/573833572.db2.gz ZLAQJMLHYOBCTD-QWRGUYRKSA-N 2 1 198.310 0.729 10 30 ACEEMP C=CC[N@H+](C)C[C@H]1COC[C@H]1[NH2+]CC 131421466 573833725 /nfs/dbraw/zinc/83/37/25/573833725.db2.gz ZLAQJMLHYOBCTD-WDEREUQCSA-N 2 1 198.310 0.729 10 30 ACEEMP C=CC[N@H+](C)C[C@@H]1COC[C@H]1[NH2+]CC 131421852 573836536 /nfs/dbraw/zinc/83/65/36/573836536.db2.gz ZLAQJMLHYOBCTD-GHMZBOCLSA-N 2 1 198.310 0.729 10 30 ACEEMP NC(=[NH2+])N=NC1CC[N@H+]2CCCC[C@@H]12 109450677 573840893 /nfs/dbraw/zinc/84/08/93/573840893.db2.gz FDAFIERCTBNVNR-VQLBTBKJSA-N 2 1 195.270 0.084 10 30 ACEEMP C[N@H+]1CCC[C@H](CC[NH2+]CC=O)C1 258968086 573841112 /nfs/dbraw/zinc/84/11/12/573841112.db2.gz WQHLAAVKOAMYPI-SNVBAGLBSA-N 2 1 184.283 0.507 10 30 ACEEMP C[N@H+]1CCC[C@@H](CC[NH2+]CC=O)C1 258968085 573842965 /nfs/dbraw/zinc/84/29/65/573842965.db2.gz WQHLAAVKOAMYPI-JTQLQIEISA-N 2 1 184.283 0.507 10 30 ACEEMP C[N@H+]1CC[C@H]([C@@H]([NH3+])CS)C1 258160491 573845652 /nfs/dbraw/zinc/84/56/52/573845652.db2.gz NMXZWVXWGNDHEY-BQBZGAKWSA-N 2 1 160.286 0.195 10 30 ACEEMP C[N@H+]1CC[C@@H]([C@@H]([NH3+])CS)C1 258160501 573845241 /nfs/dbraw/zinc/84/52/41/573845241.db2.gz NMXZWVXWGNDHEY-RQJHMYQMSA-N 2 1 160.286 0.195 10 30 ACEEMP C=CC[N@@H+](C)C[C@@]1(COC)CC[NH2+]C1 308452643 573848018 /nfs/dbraw/zinc/84/80/18/573848018.db2.gz CAQZREAHYLHDOI-LLVKDONJSA-N 2 1 198.310 0.730 10 30 ACEEMP C=CC[N@H+](C)C[C@@]1(COC)CC[NH2+]C1 308452643 573848024 /nfs/dbraw/zinc/84/80/24/573848024.db2.gz CAQZREAHYLHDOI-LLVKDONJSA-N 2 1 198.310 0.730 10 30 ACEEMP C[N@H+]1CC[C@H]([C@H]([NH3+])CS)C1 258160495 573848574 /nfs/dbraw/zinc/84/85/74/573848574.db2.gz NMXZWVXWGNDHEY-NKWVEPMBSA-N 2 1 160.286 0.195 10 30 ACEEMP C[N@H+]1CCCC[C@@H]1C#CC[NH3+] 258161310 573850599 /nfs/dbraw/zinc/85/05/99/573850599.db2.gz KYJDAMYUXYMMRA-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C[NH2+]CC#CC[C@@H]1CC[N@@H+](C)C1 258156464 573859814 /nfs/dbraw/zinc/85/98/14/573859814.db2.gz KRKAXNPTNITZOR-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C=CC[N@H+](CC)C[C@H]1COC[C@@H]1[NH3+] 131514456 573862812 /nfs/dbraw/zinc/86/28/12/573862812.db2.gz IDPSYMFTQAEPRC-UWVGGRQHSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@@H+](CC)CC[C@H]1C[NH2+]CCO1 131506229 573863182 /nfs/dbraw/zinc/86/31/82/573863182.db2.gz IFHGRDUXOJBCLM-NSHDSACASA-N 2 1 198.310 0.873 10 30 ACEEMP C=CC[N@H+](C)C[C@H]1C[NH2+]C[C@@H]1C 131438538 573869355 /nfs/dbraw/zinc/86/93/55/573869355.db2.gz HAWYRPYPPMNVQU-VHSXEESVSA-N 2 1 168.284 0.960 10 30 ACEEMP C[N@H+]1CC[C@H]([C@@H]([NH3+])CCS)C1 259216507 573870955 /nfs/dbraw/zinc/87/09/55/573870955.db2.gz RDMMNFBHSYKHED-YUMQZZPRSA-N 2 1 174.313 0.585 10 30 ACEEMP C=CC[N@H+](C)CC1(C[NH3+])CC1 131444709 573870686 /nfs/dbraw/zinc/87/06/86/573870686.db2.gz MEDBEWBIIYNQKF-UHFFFAOYSA-N 2 1 154.257 0.843 10 30 ACEEMP C=CC[N@H+](C)C[C@@H]1C[NH2+]C[C@@H]1C 131438941 573870899 /nfs/dbraw/zinc/87/08/99/573870899.db2.gz HAWYRPYPPMNVQU-UWVGGRQHSA-N 2 1 168.284 0.960 10 30 ACEEMP C=CC[N@H+](C)C[C@H]1CC[C@H](C[NH3+])O1 131451307 573872048 /nfs/dbraw/zinc/87/20/48/573872048.db2.gz HDKQIUKGUXESBJ-NXEZZACHSA-N 2 1 184.283 0.611 10 30 ACEEMP C#CC[N@@H+](CC=C)C[C@@H](C)C[NH2+]C 393567362 573873753 /nfs/dbraw/zinc/87/37/53/573873753.db2.gz NTBXIYOATGOZAJ-NSHDSACASA-N 2 1 180.295 0.963 10 30 ACEEMP C=CC[N@@H+](CC)CC1([NH3+])CC1 131520486 573873675 /nfs/dbraw/zinc/87/36/75/573873675.db2.gz HCYWOLCDMABHKT-UHFFFAOYSA-N 2 1 154.257 0.986 10 30 ACEEMP C#CC[N@H+](CC=C)C[C@@H](C)C[NH2+]C 393567362 573873758 /nfs/dbraw/zinc/87/37/58/573873758.db2.gz NTBXIYOATGOZAJ-NSHDSACASA-N 2 1 180.295 0.963 10 30 ACEEMP C=CC[N@H+](C)C[C@H](C)C[NH2+]C 131470979 573879995 /nfs/dbraw/zinc/87/99/95/573879995.db2.gz HTOXGCJDXJQBGV-SECBINFHSA-N 2 1 156.273 0.960 10 30 ACEEMP C=CC[N@H+](C)C[C@@]1(C)COC[C@H]1N 131477158 573881756 /nfs/dbraw/zinc/88/17/56/573881756.db2.gz ATUPDZMFSFAZBG-ZJUUUORDSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@@H+](C)C[C@@]1(C)COC[C@H]1[NH3+] 131477158 573881758 /nfs/dbraw/zinc/88/17/58/573881758.db2.gz ATUPDZMFSFAZBG-ZJUUUORDSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@H+](C)C[C@@]1(C)COC[C@H]1[NH3+] 131477158 573881763 /nfs/dbraw/zinc/88/17/63/573881763.db2.gz ATUPDZMFSFAZBG-ZJUUUORDSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@@H+]1CC=C(C[NH3+])CC1 259220241 573887731 /nfs/dbraw/zinc/88/77/31/573887731.db2.gz OLHAGQIKPADNDX-UHFFFAOYSA-N 2 1 152.241 0.763 10 30 ACEEMP CCC(=[NH2+])N[NH+]=C(N)CC 238181167 573892554 /nfs/dbraw/zinc/89/25/54/573892554.db2.gz HSNZFMVBILPJHS-UHFFFAOYSA-N 2 1 142.206 0.436 10 30 ACEEMP C=CCC[NH2+]C[C@@H](O)C[N@H+](C)CC 393568671 573897520 /nfs/dbraw/zinc/89/75/20/573897520.db2.gz RJIPUEIYDQAGDO-SNVBAGLBSA-N 2 1 186.299 0.465 10 30 ACEEMP C[NH2+]CC#CC[C@H]1CCC[N@@H+](C)C1 258175259 573899834 /nfs/dbraw/zinc/89/98/34/573899834.db2.gz LTRNGOJQOFFETC-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C=CC[N@@H+](CC)C[C@]1(C)COC[C@@H]1[NH3+] 131538829 573903498 /nfs/dbraw/zinc/90/34/98/573903498.db2.gz ZEGPYLCIUCQOJV-WDEREUQCSA-N 2 1 198.310 0.858 10 30 ACEEMP C=CC[N@H+](CC)C[C@]1(C)COC[C@@H]1[NH3+] 131538829 573903502 /nfs/dbraw/zinc/90/35/02/573903502.db2.gz ZEGPYLCIUCQOJV-WDEREUQCSA-N 2 1 198.310 0.858 10 30 ACEEMP C=CC[C@@H]([NH3+])C(=O)O[C@H]1CC[N@@H+](C)C1 308461348 573903775 /nfs/dbraw/zinc/90/37/75/573903775.db2.gz GKKNZLVTHHQXLL-DTWKUNHWSA-N 2 1 198.266 0.137 10 30 ACEEMP C=CC[C@@H]([NH3+])C(=O)O[C@H]1CC[N@H+](C)C1 308461348 573903779 /nfs/dbraw/zinc/90/37/79/573903779.db2.gz GKKNZLVTHHQXLL-DTWKUNHWSA-N 2 1 198.266 0.137 10 30 ACEEMP C=CC[C@H]([NH3+])C(=O)O[C@@H]1CC[N@@H+](C)C1 308461346 573905016 /nfs/dbraw/zinc/90/50/16/573905016.db2.gz GKKNZLVTHHQXLL-BDAKNGLRSA-N 2 1 198.266 0.137 10 30 ACEEMP C=CC[C@H]([NH3+])C(=O)O[C@@H]1CC[N@H+](C)C1 308461346 573905022 /nfs/dbraw/zinc/90/50/22/573905022.db2.gz GKKNZLVTHHQXLL-BDAKNGLRSA-N 2 1 198.266 0.137 10 30 ACEEMP C=CCN1[C@H](C)C[N@H+](C)C[C@H]1C[NH3+] 251658736 573905605 /nfs/dbraw/zinc/90/56/05/573905605.db2.gz KOJZBNGPZRAPDX-NXEZZACHSA-N 2 1 183.299 0.136 10 30 ACEEMP C=CCN1[C@H](C)C[N@@H+](C)C[C@H]1C[NH3+] 251658736 573905610 /nfs/dbraw/zinc/90/56/10/573905610.db2.gz KOJZBNGPZRAPDX-NXEZZACHSA-N 2 1 183.299 0.136 10 30 ACEEMP C=C(C[NH3+])[C@H]1CC[N@H+](C)C1 258178193 573905629 /nfs/dbraw/zinc/90/56/29/573905629.db2.gz LXUCQTDQNBNWNP-QMMMGPOBSA-N 2 1 140.230 0.453 10 30 ACEEMP C[N@H+]1CCC[C@H]([C@@H]([NH3+])CS)C1 259000700 573907991 /nfs/dbraw/zinc/90/79/91/573907991.db2.gz BIPKFYVDBVLTMN-YUMQZZPRSA-N 2 1 174.313 0.585 10 30 ACEEMP C[NH2+][C@@H](CS)[C@H]1CCC[N@@H+](C)C1 259000860 573908108 /nfs/dbraw/zinc/90/81/08/573908108.db2.gz BKRNLGFJXBYLPW-IUCAKERBSA-N 2 1 188.340 0.846 10 30 ACEEMP C[N@H+]1CCC[C@@H]([C@H]([NH3+])CS)C1 259000693 573908205 /nfs/dbraw/zinc/90/82/05/573908205.db2.gz BIPKFYVDBVLTMN-HTQZYQBOSA-N 2 1 174.313 0.585 10 30 ACEEMP C=CCNc1cc(NCC[NH3+])nc[nH+]1 259005572 573921892 /nfs/dbraw/zinc/92/18/92/573921892.db2.gz QRTUMJATJIHBMZ-UHFFFAOYSA-N 2 1 193.254 0.445 10 30 ACEEMP CC[N@H+](CCC#N)CCC[C@H](O)C[NH3+] 308464172 573921904 /nfs/dbraw/zinc/92/19/04/573921904.db2.gz FPBJQYWIIICSDC-JTQLQIEISA-N 2 1 199.298 0.322 10 30 ACEEMP C[NH2+][C@@H](CCS)[C@H]1CC[N@@H+](C)C1 259012393 573923166 /nfs/dbraw/zinc/92/31/66/573923166.db2.gz CHKPWNQIESZVBE-IUCAKERBSA-N 2 1 188.340 0.846 10 30 ACEEMP CC[N@H+](CCC#N)CCC[C@@H](O)C[NH3+] 308464173 573925062 /nfs/dbraw/zinc/92/50/62/573925062.db2.gz FPBJQYWIIICSDC-SNVBAGLBSA-N 2 1 199.298 0.322 10 30 ACEEMP C[NH2+][C@H](CCS)[C@@H]1CC[N@@H+](C)C1 259012394 573925602 /nfs/dbraw/zinc/92/56/02/573925602.db2.gz CHKPWNQIESZVBE-RKDXNWHRSA-N 2 1 188.340 0.846 10 30 ACEEMP C[NH2+][C@H](CCS)[C@H]1CC[N@@H+](C)C1 259012392 573928393 /nfs/dbraw/zinc/92/83/93/573928393.db2.gz CHKPWNQIESZVBE-DTWKUNHWSA-N 2 1 188.340 0.846 10 30 ACEEMP C[NH+](C)CCCC[C@](C)([NH3+])C#N 45308285 573967011 /nfs/dbraw/zinc/96/70/11/573967011.db2.gz PIWPVOUNPWDTLH-VIFPVBQESA-N 2 1 169.272 0.959 10 30 ACEEMP C[NH2+][C@H](C=O)[C@@H]1CCCN(C)C1 259256082 573980777 /nfs/dbraw/zinc/98/07/77/573980777.db2.gz HKEZQSSAQJQJPO-RKDXNWHRSA-N 2 1 170.256 0.115 10 30 ACEEMP C[NH2+][C@@H](C=O)[C@H]1CCCN(C)C1 259256078 573980975 /nfs/dbraw/zinc/98/09/75/573980975.db2.gz HKEZQSSAQJQJPO-IUCAKERBSA-N 2 1 170.256 0.115 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H](N(C)CC[NH3+])C1 259263563 573994343 /nfs/dbraw/zinc/99/43/43/573994343.db2.gz JJDZMPMDWWDISU-SNVBAGLBSA-N 2 1 183.299 0.137 10 30 ACEEMP C[N@H+]1CCC[C@H]([C@H]([NH3+])CCC#N)C1 259266567 573998376 /nfs/dbraw/zinc/99/83/76/573998376.db2.gz GZPWVSCOVMTLFM-VHSXEESVSA-N 2 1 181.283 0.959 10 30 ACEEMP C[N@H+]1CCC[C@@H]([C@@H]([NH3+])CCC#N)C1 259266570 573998677 /nfs/dbraw/zinc/99/86/77/573998677.db2.gz GZPWVSCOVMTLFM-ZJUUUORDSA-N 2 1 181.283 0.959 10 30 ACEEMP C[N@H+]1CCC[C@@H]([C@H]([NH3+])CCC#N)C1 259266560 573999056 /nfs/dbraw/zinc/99/90/56/573999056.db2.gz GZPWVSCOVMTLFM-NXEZZACHSA-N 2 1 181.283 0.959 10 30 ACEEMP C#CC[N@@H+](CC1CC1)C[C@H]1C[C@@H]1C[NH3+] 715115213 574006606 /nfs/dbraw/zinc/00/66/06/574006606.db2.gz POQLJTRBUFPHHS-VXGBXAGGSA-N 2 1 192.306 0.926 10 30 ACEEMP C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2C[N@H+]1CCCC#N 85286146 574027341 /nfs/dbraw/zinc/02/73/41/574027341.db2.gz SFETXJKBPNHYER-MXWKQRLJSA-N 2 1 193.294 0.830 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1(C)C 85289216 574029983 /nfs/dbraw/zinc/02/99/83/574029983.db2.gz SIDGFVKJWGZMQE-UWVGGRQHSA-N 2 1 178.279 0.549 10 30 ACEEMP C[NH2+][C@@H](CCC#N)[C@@H]1CC[N@@H+](C)C1 259289234 574035472 /nfs/dbraw/zinc/03/54/72/574035472.db2.gz IQBKOZYFIASRRU-ZJUUUORDSA-N 2 1 181.283 0.830 10 30 ACEEMP C[NH2+][C@@H](CCC#N)[C@H]1CC[N@@H+](C)C1 259289229 574035597 /nfs/dbraw/zinc/03/55/97/574035597.db2.gz IQBKOZYFIASRRU-UWVGGRQHSA-N 2 1 181.283 0.830 10 30 ACEEMP C=CCC[NH2+][C@H]1CC[NH2+]C1 161231964 486978537 /nfs/dbraw/zinc/97/85/37/486978537.db2.gz OVHBLBKLWXVDRH-QMMMGPOBSA-N 2 1 140.230 0.514 10 30 ACEEMP C=CCC[NH2+][C@@H]1CC[NH2+]C1 161231841 486978741 /nfs/dbraw/zinc/97/87/41/486978741.db2.gz OVHBLBKLWXVDRH-MRVPVSSYSA-N 2 1 140.230 0.514 10 30 ACEEMP NC(=[NH2+])NCC[NH2+]Cc1ccccc1 196503723 487011351 /nfs/dbraw/zinc/01/13/51/487011351.db2.gz FECYDSWCYWABJJ-UHFFFAOYSA-N 2 1 192.266 0.050 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CC[C@H]1CN 757142868 582462960 /nfs/dbraw/zinc/46/29/60/582462960.db2.gz FXDDVYCDHMJEIK-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CC[C@H]1C[NH3+] 757142868 582462963 /nfs/dbraw/zinc/46/29/63/582462963.db2.gz FXDDVYCDHMJEIK-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@H](C)[N@H+]1CC[C@H]1C[NH3+] 757142868 582462965 /nfs/dbraw/zinc/46/29/65/582462965.db2.gz FXDDVYCDHMJEIK-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@@H](C)[N@@H+]1CC[C@H]1CN 757142845 582462974 /nfs/dbraw/zinc/46/29/74/582462974.db2.gz FXDDVYCDHMJEIK-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@@H](C)[N@@H+]1CC[C@H]1C[NH3+] 757142845 582462979 /nfs/dbraw/zinc/46/29/79/582462979.db2.gz FXDDVYCDHMJEIK-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@@H](C)[N@H+]1CC[C@H]1C[NH3+] 757142845 582462981 /nfs/dbraw/zinc/46/29/81/582462981.db2.gz FXDDVYCDHMJEIK-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CC[C@@H]1CN 757142861 582463043 /nfs/dbraw/zinc/46/30/43/582463043.db2.gz FXDDVYCDHMJEIK-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CC[C@@H]1C[NH3+] 757142861 582463045 /nfs/dbraw/zinc/46/30/45/582463045.db2.gz FXDDVYCDHMJEIK-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@H](C)[N@H+]1CC[C@@H]1C[NH3+] 757142861 582463046 /nfs/dbraw/zinc/46/30/46/582463046.db2.gz FXDDVYCDHMJEIK-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@@H](C)[N@@H+]1CC[C@@H]1CN 757142872 582463268 /nfs/dbraw/zinc/46/32/68/582463268.db2.gz FXDDVYCDHMJEIK-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@@H](C)[N@@H+]1CC[C@@H]1C[NH3+] 757142872 582463271 /nfs/dbraw/zinc/46/32/71/582463271.db2.gz FXDDVYCDHMJEIK-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@@H](C)[N@H+]1CC[C@@H]1C[NH3+] 757142872 582463273 /nfs/dbraw/zinc/46/32/73/582463273.db2.gz FXDDVYCDHMJEIK-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[N@H+]1CC[C@@H]2CC[C@@]21C[NH3+] 903849770 582628321 /nfs/dbraw/zinc/62/83/21/582628321.db2.gz HDSIZJVNYZLDQU-VHSXEESVSA-N 2 1 166.268 0.986 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H]2CC[C@@]21C[NH3+] 903849770 582628323 /nfs/dbraw/zinc/62/83/23/582628323.db2.gz HDSIZJVNYZLDQU-VHSXEESVSA-N 2 1 166.268 0.986 10 30 ACEEMP C=CC[N@H+]1CC[C@H]2CC[C@@]21C[NH3+] 903849767 582628379 /nfs/dbraw/zinc/62/83/79/582628379.db2.gz HDSIZJVNYZLDQU-NXEZZACHSA-N 2 1 166.268 0.986 10 30 ACEEMP C=CC[N@@H+]1CC[C@H]2CC[C@@]21C[NH3+] 903849767 582628381 /nfs/dbraw/zinc/62/83/81/582628381.db2.gz HDSIZJVNYZLDQU-NXEZZACHSA-N 2 1 166.268 0.986 10 30 ACEEMP C=CC[N@H+]1CC[C@H]2CC[C@]21C[NH3+] 903849771 582628455 /nfs/dbraw/zinc/62/84/55/582628455.db2.gz HDSIZJVNYZLDQU-ZJUUUORDSA-N 2 1 166.268 0.986 10 30 ACEEMP C=CC[N@@H+]1CC[C@H]2CC[C@]21C[NH3+] 903849771 582628457 /nfs/dbraw/zinc/62/84/57/582628457.db2.gz HDSIZJVNYZLDQU-ZJUUUORDSA-N 2 1 166.268 0.986 10 30 ACEEMP C=CC[N@H+]1CC[C@@H]2CC[C@]21C[NH3+] 903849768 582629008 /nfs/dbraw/zinc/62/90/08/582629008.db2.gz HDSIZJVNYZLDQU-UWVGGRQHSA-N 2 1 166.268 0.986 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H]2CC[C@]21C[NH3+] 903849768 582629009 /nfs/dbraw/zinc/62/90/09/582629009.db2.gz HDSIZJVNYZLDQU-UWVGGRQHSA-N 2 1 166.268 0.986 10 30 ACEEMP C#C[C@@H]1COCC[N@H+]1C[C@H]1C[C@@H]([NH3+])C1 904371023 582636785 /nfs/dbraw/zinc/63/67/85/582636785.db2.gz HLYRCIFNOVEYAG-OUAUKWLOSA-N 2 1 194.278 0.058 10 30 ACEEMP C#C[C@@H]1COCC[N@@H+]1C[C@H]1C[C@@H]([NH3+])C1 904371023 582636787 /nfs/dbraw/zinc/63/67/87/582636787.db2.gz HLYRCIFNOVEYAG-OUAUKWLOSA-N 2 1 194.278 0.058 10 30 ACEEMP C#C[C@H]1COCC[N@H+]1C[C@H]1C[C@@H]([NH3+])C1 904371022 582636939 /nfs/dbraw/zinc/63/69/39/582636939.db2.gz HLYRCIFNOVEYAG-AXFHLTTASA-N 2 1 194.278 0.058 10 30 ACEEMP C#C[C@H]1COCC[N@@H+]1C[C@H]1C[C@@H]([NH3+])C1 904371022 582636942 /nfs/dbraw/zinc/63/69/42/582636942.db2.gz HLYRCIFNOVEYAG-AXFHLTTASA-N 2 1 194.278 0.058 10 30 ACEEMP C[C@@H]1CC(=[NH+]n2cnnc2)CC[N@H+]1C 741450831 582731237 /nfs/dbraw/zinc/73/12/37/582731237.db2.gz CHKKODFPCBEJEY-MRVPVSSYSA-N 2 1 193.254 0.596 10 30 ACEEMP C[C@H]1CC(=[NH+]n2cnnc2)CC[N@H+]1C 741450832 582731576 /nfs/dbraw/zinc/73/15/76/582731576.db2.gz CHKKODFPCBEJEY-QMMMGPOBSA-N 2 1 193.254 0.596 10 30 ACEEMP CN(C)C(=[NH+]CC[NH+]1CCC1)N(C)C 849014605 583175395 /nfs/dbraw/zinc/17/53/95/583175395.db2.gz BARAOBCCGCWQKI-UHFFFAOYSA-N 2 1 198.314 0.171 10 30 ACEEMP C=CCC[N@@H+]1C[C@@H](OCC)[C@H](C[NH3+])C1 405564951 490149668 /nfs/dbraw/zinc/14/96/68/490149668.db2.gz FYGVBJFCHLNRHX-GHMZBOCLSA-N 2 1 198.310 0.858 10 30 ACEEMP C=CC[N@@H+]1C[C@@H](OCC)[C@H](C[NH3+])C1 405636263 490150218 /nfs/dbraw/zinc/15/02/18/490150218.db2.gz BDISMPAMTILJEQ-NXEZZACHSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CCOCC[NH2+]C1CC[NH+](C)CC1 308562612 491111708 /nfs/dbraw/zinc/11/17/08/491111708.db2.gz WXUYGFLBKGOHCH-UHFFFAOYSA-N 2 1 198.310 0.873 10 30 ACEEMP C=CC[C@@H](CO)[NH2+]C1CC[NH+](C)CC1 308632655 491115243 /nfs/dbraw/zinc/11/52/43/491115243.db2.gz ZPCTYUAAJUSOSM-NSHDSACASA-N 2 1 198.310 0.607 10 30 ACEEMP C=CC[C@H](CO)[NH2+]C1CC[NH+](C)CC1 308632654 491115249 /nfs/dbraw/zinc/11/52/49/491115249.db2.gz ZPCTYUAAJUSOSM-LLVKDONJSA-N 2 1 198.310 0.607 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CC[C@H]([NH3+])C1 122546892 697638504 /nfs/dbraw/zinc/63/85/04/697638504.db2.gz MFBXBZXWLBAMIR-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@H](C)[N@H+]1CC[C@H]([NH3+])C1 122546892 697638506 /nfs/dbraw/zinc/63/85/06/697638506.db2.gz MFBXBZXWLBAMIR-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@@H](C)[N@@H+]1CC[C@H]([NH3+])C1 122547113 697638941 /nfs/dbraw/zinc/63/89/41/697638941.db2.gz MFBXBZXWLBAMIR-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@@H](C)[N@H+]1CC[C@H]([NH3+])C1 122547113 697638943 /nfs/dbraw/zinc/63/89/43/697638943.db2.gz MFBXBZXWLBAMIR-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C#CC[N@H+](C)CCC[NH2+]C1CSC1 396470329 698036631 /nfs/dbraw/zinc/03/66/31/698036631.db2.gz RXMFFCXDUCPZBN-UHFFFAOYSA-N 2 1 198.335 0.647 10 30 ACEEMP C#CC[N@@H+](C)CCC[NH2+]C1CSC1 396470329 698036636 /nfs/dbraw/zinc/03/66/36/698036636.db2.gz RXMFFCXDUCPZBN-UHFFFAOYSA-N 2 1 198.335 0.647 10 30 ACEEMP C=CC[N@@H+](C)C1(C[NH3+])CCOCC1 725053010 698078750 /nfs/dbraw/zinc/07/87/50/698078750.db2.gz JLAUFCJEXKOQBH-UHFFFAOYSA-N 2 1 184.283 0.612 10 30 ACEEMP C=CC[N@H+](C)C1(C[NH3+])CCOCC1 725053010 698078756 /nfs/dbraw/zinc/07/87/56/698078756.db2.gz JLAUFCJEXKOQBH-UHFFFAOYSA-N 2 1 184.283 0.612 10 30 ACEEMP C#CC[N@@H+](C)CCCc1c[nH+]cn1C 846870929 698122668 /nfs/dbraw/zinc/12/26/68/698122668.db2.gz FZOIYEJIDYPNAZ-UHFFFAOYSA-N 2 1 191.278 0.918 10 30 ACEEMP C#CC[N@H+](C)CCCc1c[nH+]cn1C 846870929 698122671 /nfs/dbraw/zinc/12/26/71/698122671.db2.gz FZOIYEJIDYPNAZ-UHFFFAOYSA-N 2 1 191.278 0.918 10 30 ACEEMP C#CC[N@@H+]1CCCC[C@@H]1CC[NH3+] 69720993 343437089 /nfs/dbraw/zinc/43/70/89/343437089.db2.gz SWUGDXGNAVTJCF-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C#CC[N@@H+]1C[C@H](C[NH3+])CC[C@H]1C 69728931 343438240 /nfs/dbraw/zinc/43/82/40/343438240.db2.gz MQWAOZYMNSTLIO-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+]1C[C@@H](C[NH3+])CC[C@@H]1C 69728930 343438623 /nfs/dbraw/zinc/43/86/23/343438623.db2.gz MQWAOZYMNSTLIO-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+]1C[C@@H](C[NH3+])C[C@H]1C 126908313 343799915 /nfs/dbraw/zinc/79/99/15/343799915.db2.gz FAPFNOSJWDGFES-RKDXNWHRSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CC[N@@H+]1C[C@H](C[NH3+])C[C@@H]1C 126908981 343799923 /nfs/dbraw/zinc/79/99/23/343799923.db2.gz FAPFNOSJWDGFES-IUCAKERBSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CC[N@@H+](C)C[C@H]1CC[NH2+]C1 130303577 343866378 /nfs/dbraw/zinc/86/63/78/343866378.db2.gz HSRUWRGXPJAKKT-VIFPVBQESA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[NH2+]C1 130303577 343866379 /nfs/dbraw/zinc/86/63/79/343866379.db2.gz HSRUWRGXPJAKKT-VIFPVBQESA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1CC[NH2+]C1 130303377 343866381 /nfs/dbraw/zinc/86/63/81/343866381.db2.gz HSRUWRGXPJAKKT-SECBINFHSA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[NH2+]C1 130303377 343866382 /nfs/dbraw/zinc/86/63/82/343866382.db2.gz HSRUWRGXPJAKKT-SECBINFHSA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[N@@H+](CC)C1CC[NH2+]CC1 37469530 166016833 /nfs/dbraw/zinc/01/68/33/166016833.db2.gz URCKAQMPOGOERO-UHFFFAOYSA-N 2 1 166.268 0.694 10 30 ACEEMP C#CC[N@H+](CC)C1CC[NH2+]CC1 37469530 166016835 /nfs/dbraw/zinc/01/68/35/166016835.db2.gz URCKAQMPOGOERO-UHFFFAOYSA-N 2 1 166.268 0.694 10 30 ACEEMP C#CC[N@@H+](C)C1C[C@@H]2CC[C@H](C1)[NH2+]2 40746893 166017891 /nfs/dbraw/zinc/01/78/91/166017891.db2.gz XUIFGHADXAXHGK-ZACCUICWSA-N 2 1 178.279 0.834 10 30 ACEEMP C#CC[N@H+](C)C1C[C@@H]2CC[C@H](C1)[NH2+]2 40746893 166017893 /nfs/dbraw/zinc/01/78/93/166017893.db2.gz XUIFGHADXAXHGK-ZACCUICWSA-N 2 1 178.279 0.834 10 30 ACEEMP C#CC[N@H+](C)CC(C)(C)C[NH3+] 17668545 166018996 /nfs/dbraw/zinc/01/89/96/166018996.db2.gz FFTQLLGNHXOXEG-UHFFFAOYSA-N 2 1 154.257 0.536 10 30 ACEEMP C#CC[N@@H+](C)CCCC[NH3+] 34516110 166019032 /nfs/dbraw/zinc/01/90/32/166019032.db2.gz UTVPSSZORLACLX-UHFFFAOYSA-N 2 1 140.230 0.290 10 30 ACEEMP C#CC[NH2+]CCC[NH+](CC)CC 49773657 166021017 /nfs/dbraw/zinc/02/10/17/166021017.db2.gz JKXWLLSVEFQOPH-UHFFFAOYSA-N 2 1 168.284 0.941 10 30 ACEEMP C#CC[NH2+]C[C@@H](C)n1cc[nH+]c1C 53500410 166021571 /nfs/dbraw/zinc/02/15/71/166021571.db2.gz ZBBXZUCHQANHDA-SECBINFHSA-N 2 1 177.251 0.975 10 30 ACEEMP C#CC[NH2+]CCC[NH+]1CCCC1 42226524 166021812 /nfs/dbraw/zinc/02/18/12/166021812.db2.gz RURLTQSHYRMTCL-UHFFFAOYSA-N 2 1 166.268 0.695 10 30 ACEEMP C#CC[NH2+]CCC[NH+](C)C 49753109 166021978 /nfs/dbraw/zinc/02/19/78/166021978.db2.gz HKJHKAWUXCCWEP-UHFFFAOYSA-N 2 1 140.230 0.161 10 30 ACEEMP C#CC[NH2+]CCn1c[nH+]c(C)c1C 53535938 166022896 /nfs/dbraw/zinc/02/28/96/166022896.db2.gz IKQQRJZQNVWVMC-UHFFFAOYSA-N 2 1 177.251 0.723 10 30 ACEEMP C#CC[NH2+]CCn1cc[nH+]c1C 49329657 166022973 /nfs/dbraw/zinc/02/29/73/166022973.db2.gz KHLPXKQGTLPZHS-UHFFFAOYSA-N 2 1 163.224 0.414 10 30 ACEEMP C#CC[NH2+]C1C[C@@H]2CC[C@H](C1)[N@@H+]2C 20523780 166023141 /nfs/dbraw/zinc/02/31/41/166023141.db2.gz UWSHLOYWNGFVMF-FGWVZKOKSA-N 2 1 178.279 0.834 10 30 ACEEMP C#CC[NH2+]C1C[C@@H]2CC[C@H](C1)[N@H+]2C 20523780 166023144 /nfs/dbraw/zinc/02/31/44/166023144.db2.gz UWSHLOYWNGFVMF-FGWVZKOKSA-N 2 1 178.279 0.834 10 30 ACEEMP C#CC[NH2+]CC(C)(C)C[NH+](C)C 49799990 166023225 /nfs/dbraw/zinc/02/32/25/166023225.db2.gz PAXYVGHIYZETSD-UHFFFAOYSA-N 2 1 168.284 0.797 10 30 ACEEMP C#CC[NH2+]C[C@H]1CCC[N@@H+](C)C1 50522269 166023435 /nfs/dbraw/zinc/02/34/35/166023435.db2.gz LXGAXNFMCOVTBV-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[NH2+]C[C@H]1CCC[N@H+](C)C1 50522269 166023438 /nfs/dbraw/zinc/02/34/38/166023438.db2.gz LXGAXNFMCOVTBV-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[NH2+][C@@H](C[NH3+])C(C)(C)C 23161890 166023949 /nfs/dbraw/zinc/02/39/49/166023949.db2.gz AQHPQRAIVSLLGD-QMMMGPOBSA-N 2 1 154.257 0.583 10 30 ACEEMP C#CC[NH2+][C@@H](C)[C@H]1CCC[N@@H+](C)C1 37208516 166024077 /nfs/dbraw/zinc/02/40/77/166024077.db2.gz MAYLIVFOHMSNIE-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CCC[N@@H+](C)C1 50522271 166024137 /nfs/dbraw/zinc/02/41/37/166024137.db2.gz LXGAXNFMCOVTBV-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CCC[N@H+](C)C1 50522271 166024138 /nfs/dbraw/zinc/02/41/38/166024138.db2.gz LXGAXNFMCOVTBV-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[NH2+][C@@H](C)[C@@H]1CCC[N@@H+](C)C1 37208514 166024284 /nfs/dbraw/zinc/02/42/84/166024284.db2.gz MAYLIVFOHMSNIE-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CC[N@@H+](C(C)C)C1 50522359 166024963 /nfs/dbraw/zinc/02/49/63/166024963.db2.gz JOJCWLRNLQDWLD-NSHDSACASA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CC[N@H+](C(C)C)C1 50522359 166024964 /nfs/dbraw/zinc/02/49/64/166024964.db2.gz JOJCWLRNLQDWLD-NSHDSACASA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[NH2+]C[C@H](C)n1cc[nH+]c1C 53500409 166025180 /nfs/dbraw/zinc/02/51/80/166025180.db2.gz ZBBXZUCHQANHDA-VIFPVBQESA-N 2 1 177.251 0.975 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CC[N@@H+](C)C1 50521893 166025189 /nfs/dbraw/zinc/02/51/89/166025189.db2.gz GXEVMRPPOOFYJK-VIFPVBQESA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[NH2+]C[C@@H]1CC[N@H+](C)C1 50521893 166025190 /nfs/dbraw/zinc/02/51/90/166025190.db2.gz GXEVMRPPOOFYJK-VIFPVBQESA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[NH2+]C[C@H]1CC[N@@H+](C)C1 50521891 166025205 /nfs/dbraw/zinc/02/52/05/166025205.db2.gz GXEVMRPPOOFYJK-SECBINFHSA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[NH2+]C[C@H]1CC[N@H+](C)C1 50521891 166025206 /nfs/dbraw/zinc/02/52/06/166025206.db2.gz GXEVMRPPOOFYJK-SECBINFHSA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[NH2+]C[C@H]1CC[N@@H+](C(C)C)C1 50522357 166025296 /nfs/dbraw/zinc/02/52/96/166025296.db2.gz JOJCWLRNLQDWLD-LLVKDONJSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[NH2+]C[C@H]1CC[N@H+](C(C)C)C1 50522357 166025299 /nfs/dbraw/zinc/02/52/99/166025299.db2.gz JOJCWLRNLQDWLD-LLVKDONJSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[NH2+][C@H](C)[C@H]1CCC[N@@H+](C)C1 37208517 166026007 /nfs/dbraw/zinc/02/60/07/166026007.db2.gz MAYLIVFOHMSNIE-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[NH2+][C@H](C)[C@@H]1CCC[N@@H+](C)C1 37208515 166026087 /nfs/dbraw/zinc/02/60/87/166026087.db2.gz MAYLIVFOHMSNIE-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[NH2+][C@H](C[NH3+])C(C)(C)C 23161887 166027340 /nfs/dbraw/zinc/02/73/40/166027340.db2.gz AQHPQRAIVSLLGD-MRVPVSSYSA-N 2 1 154.257 0.583 10 30 ACEEMP C=C(C)CC[C@@H]([NH3+])C[NH3+] 39074025 166116060 /nfs/dbraw/zinc/11/60/60/166116060.db2.gz WUMNVQYYIQHZOQ-SSDOTTSWSA-N 2 1 128.219 0.629 10 30 ACEEMP C=C(C)CC[C@H]([NH3+])C[NH3+] 39074024 166118108 /nfs/dbraw/zinc/11/81/08/166118108.db2.gz WUMNVQYYIQHZOQ-ZETCQYMHSA-N 2 1 128.219 0.629 10 30 ACEEMP C=C(C)C[N@H+]1CC[C@@H](C[NH3+])C1 50247384 166119390 /nfs/dbraw/zinc/11/93/90/166119390.db2.gz ATWBMEIPLSWAMA-VIFPVBQESA-N 2 1 154.257 0.843 10 30 ACEEMP C=C(C)C[N@H+]1CC[C@H](C[NH3+])C1 50247382 166120024 /nfs/dbraw/zinc/12/00/24/166120024.db2.gz ATWBMEIPLSWAMA-SECBINFHSA-N 2 1 154.257 0.843 10 30 ACEEMP C=C(C)C[N@@H+]1CCC[C@H]1CN 82632053 166121291 /nfs/dbraw/zinc/12/12/91/166121291.db2.gz RAVVPOKETUCNQX-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[N@H+]1CCC[C@H]1CN 82632053 166121292 /nfs/dbraw/zinc/12/12/92/166121292.db2.gz RAVVPOKETUCNQX-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[N@@H+]1CCC[C@H]1C[NH3+] 82632053 166121294 /nfs/dbraw/zinc/12/12/94/166121294.db2.gz RAVVPOKETUCNQX-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[N@H+]1CCC[C@H]1C[NH3+] 82632053 166121296 /nfs/dbraw/zinc/12/12/96/166121296.db2.gz RAVVPOKETUCNQX-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[N@@H+]1CCC[C@@H]1CN 82632051 166121449 /nfs/dbraw/zinc/12/14/49/166121449.db2.gz RAVVPOKETUCNQX-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[N@H+]1CCC[C@@H]1CN 82632051 166121451 /nfs/dbraw/zinc/12/14/51/166121451.db2.gz RAVVPOKETUCNQX-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[N@@H+]1CCC[C@@H]1C[NH3+] 82632051 166121455 /nfs/dbraw/zinc/12/14/55/166121455.db2.gz RAVVPOKETUCNQX-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[N@H+]1CCC[C@@H]1C[NH3+] 82632051 166121457 /nfs/dbraw/zinc/12/14/57/166121457.db2.gz RAVVPOKETUCNQX-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[C@@H]([NH3+])C[NH3+] 39147340 166124613 /nfs/dbraw/zinc/12/46/13/166124613.db2.gz GOOJBINFULKWQW-ZCFIWIBFSA-N 2 1 114.192 0.239 10 30 ACEEMP C=C(C)C[C@H]([NH3+])C[NH3+] 39147339 166126327 /nfs/dbraw/zinc/12/63/27/166126327.db2.gz GOOJBINFULKWQW-LURJTMIESA-N 2 1 114.192 0.239 10 30 ACEEMP C=C(Cl)C[NH2+]CCC[NH3+] 51355898 166136305 /nfs/dbraw/zinc/13/63/05/166136305.db2.gz QYHOCBDJQXEYGR-UHFFFAOYSA-N 2 1 148.637 0.677 10 30 ACEEMP C=CC[N@H+](C)C[C@@H](C)C[NH3+] 49804476 166172534 /nfs/dbraw/zinc/17/25/34/166172534.db2.gz MQOBGUHYCPXJPU-QMMMGPOBSA-N 2 1 142.246 0.699 10 30 ACEEMP C=CC[N@@H+](C)CCC[NH2+]C 39078979 166173281 /nfs/dbraw/zinc/17/32/81/166173281.db2.gz DRUNQIDQIJCZIA-UHFFFAOYSA-N 2 1 142.246 0.714 10 30 ACEEMP C=CC[N@H+](C)CCC[NH2+]C 39078979 166173283 /nfs/dbraw/zinc/17/32/83/166173283.db2.gz DRUNQIDQIJCZIA-UHFFFAOYSA-N 2 1 142.246 0.714 10 30 ACEEMP C=CC[N@@H+](C)CCC[NH3+] 49804408 166173297 /nfs/dbraw/zinc/17/32/97/166173297.db2.gz MHQGXDNNNCBMBD-UHFFFAOYSA-N 2 1 128.219 0.453 10 30 ACEEMP C=CC[N@H+](C)C[C@H](C)C[NH3+] 49804477 166173318 /nfs/dbraw/zinc/17/33/18/166173318.db2.gz MQOBGUHYCPXJPU-MRVPVSSYSA-N 2 1 142.246 0.699 10 30 ACEEMP C=CC[N@H+](C)[C@H](C)CC[NH3+] 49804479 166173886 /nfs/dbraw/zinc/17/38/86/166173886.db2.gz QLAGTTGPILGRBH-MRVPVSSYSA-N 2 1 142.246 0.842 10 30 ACEEMP C=CC[N@@H+](C)CCN1CCC[NH2+]CC1 77296288 166174351 /nfs/dbraw/zinc/17/43/51/166174351.db2.gz CWLYMNNFCXTLDV-UHFFFAOYSA-N 2 1 197.326 0.400 10 30 ACEEMP C=CC[N@H+](C)[C@@H](C)CC[NH3+] 49804478 166174375 /nfs/dbraw/zinc/17/43/75/166174375.db2.gz QLAGTTGPILGRBH-QMMMGPOBSA-N 2 1 142.246 0.842 10 30 ACEEMP C=CC[N@@H+](C)CCCC[NH3+] 49804480 166174460 /nfs/dbraw/zinc/17/44/60/166174460.db2.gz CLNFWYZNUZHPII-UHFFFAOYSA-N 2 1 142.246 0.843 10 30 ACEEMP C=CC[N@H+]1CCC[NH2+]C[C@@H]1C 71495557 166175891 /nfs/dbraw/zinc/17/58/91/166175891.db2.gz JAHMADIWCBCVQD-VIFPVBQESA-N 2 1 154.257 0.856 10 30 ACEEMP C=CC[N@@H+]1CCC[NH2+]C[C@@H]1C 71495557 166175892 /nfs/dbraw/zinc/17/58/92/166175892.db2.gz JAHMADIWCBCVQD-VIFPVBQESA-N 2 1 154.257 0.856 10 30 ACEEMP C=CC[N@H+]1CCC[NH2+]C[C@H]1C 71495556 166175911 /nfs/dbraw/zinc/17/59/11/166175911.db2.gz JAHMADIWCBCVQD-SECBINFHSA-N 2 1 154.257 0.856 10 30 ACEEMP C=CC[N@@H+]1CCC[NH2+]C[C@H]1C 71495556 166175912 /nfs/dbraw/zinc/17/59/12/166175912.db2.gz JAHMADIWCBCVQD-SECBINFHSA-N 2 1 154.257 0.856 10 30 ACEEMP C=CC[NH+]1CCC([NH2+]C)CC1 37483677 166177135 /nfs/dbraw/zinc/17/71/35/166177135.db2.gz TWKRIYXABLKJKX-UHFFFAOYSA-N 2 1 154.257 0.856 10 30 ACEEMP C=CC[N@H+]1CC[NH2+]C[C@@H](C)C1 71495558 166178251 /nfs/dbraw/zinc/17/82/51/166178251.db2.gz JPRLHQCSTQELMH-SECBINFHSA-N 2 1 154.257 0.714 10 30 ACEEMP C=CC[N@@H+]1CC[NH2+]C[C@@H](C)C1 71495558 166178252 /nfs/dbraw/zinc/17/82/52/166178252.db2.gz JPRLHQCSTQELMH-SECBINFHSA-N 2 1 154.257 0.714 10 30 ACEEMP C=CC[N@H+]1C[C@@H]2CC[C@H](C1)C2[NH3+] 62710556 166178271 /nfs/dbraw/zinc/17/82/71/166178271.db2.gz ZLSSZVFLANTRCQ-ULKQDVFKSA-N 2 1 166.268 0.842 10 30 ACEEMP C=CC[N@@H+]1CC[C@H]([NH3+])C[C@H]1C 49712823 166178357 /nfs/dbraw/zinc/17/83/57/166178357.db2.gz BNOPUODYGOPLRK-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H]([NH3+])C[C@H]1C 49712821 166179512 /nfs/dbraw/zinc/17/95/12/166179512.db2.gz BNOPUODYGOPLRK-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[N@H+]1CC[NH2+]C[C@H](C)C1 71495559 166179867 /nfs/dbraw/zinc/17/98/67/166179867.db2.gz JPRLHQCSTQELMH-VIFPVBQESA-N 2 1 154.257 0.714 10 30 ACEEMP C=CC[N@@H+]1CC[NH2+]C[C@H](C)C1 71495559 166179870 /nfs/dbraw/zinc/17/98/70/166179870.db2.gz JPRLHQCSTQELMH-VIFPVBQESA-N 2 1 154.257 0.714 10 30 ACEEMP C=CC[N@H+]1CC[C@H]([NH3+])[C@H](C)C1 49712811 166180020 /nfs/dbraw/zinc/18/00/20/166180020.db2.gz AFMHYMCQFRKIJV-BDAKNGLRSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CC[N@H+]1CC[C@H](N2CC[NH2+]CC2)C1 77295882 166180078 /nfs/dbraw/zinc/18/00/78/166180078.db2.gz MOKXJVPOYSUDJR-NSHDSACASA-N 2 1 195.310 0.152 10 30 ACEEMP C=CC[N@H+]1CC[C@@H](N2CC[NH2+]CC2)C1 77295883 166180519 /nfs/dbraw/zinc/18/05/19/166180519.db2.gz MOKXJVPOYSUDJR-LLVKDONJSA-N 2 1 195.310 0.152 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H]([NH3+])C[C@@H]1C 49712822 166180638 /nfs/dbraw/zinc/18/06/38/166180638.db2.gz BNOPUODYGOPLRK-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[N@H+]1CC[C@H]([NH3+])[C@@H](C)C1 49712812 166180729 /nfs/dbraw/zinc/18/07/29/166180729.db2.gz AFMHYMCQFRKIJV-IUCAKERBSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CC[N@@H+]1CC[C@H]([NH3+])C[C@@H]1C 49712824 166180812 /nfs/dbraw/zinc/18/08/12/166180812.db2.gz BNOPUODYGOPLRK-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[N@H+]1CC[NH2+]CC[C@H]1C 71495560 166180936 /nfs/dbraw/zinc/18/09/36/166180936.db2.gz YSIRFNHYOJTCML-SECBINFHSA-N 2 1 154.257 0.856 10 30 ACEEMP C=CC[N@@H+]1CC[NH2+]CC[C@H]1C 71495560 166180940 /nfs/dbraw/zinc/18/09/40/166180940.db2.gz YSIRFNHYOJTCML-SECBINFHSA-N 2 1 154.257 0.856 10 30 ACEEMP C=CC[N@H+]1CC[NH2+]CC[C@@H]1C 71495561 166181346 /nfs/dbraw/zinc/18/13/46/166181346.db2.gz YSIRFNHYOJTCML-VIFPVBQESA-N 2 1 154.257 0.856 10 30 ACEEMP C=CC[N@@H+]1CC[NH2+]CC[C@@H]1C 71495561 166181347 /nfs/dbraw/zinc/18/13/47/166181347.db2.gz YSIRFNHYOJTCML-VIFPVBQESA-N 2 1 154.257 0.856 10 30 ACEEMP C=CC[NH2+]C[C@H](O)C[NH+]1CCCC1 37859711 166187531 /nfs/dbraw/zinc/18/75/31/166187531.db2.gz AFDBLIGXBGABDH-JTQLQIEISA-N 2 1 184.283 0.219 10 30 ACEEMP C=CC[NH2+]CCn1cc[nH+]c1C 49329659 166187608 /nfs/dbraw/zinc/18/76/08/166187608.db2.gz LLUJALNKDLCTKV-UHFFFAOYSA-N 2 1 165.240 0.967 10 30 ACEEMP C=CC[NH2+]C[C@@H](O)C[NH+]1CCCC1 37859712 166187964 /nfs/dbraw/zinc/18/79/64/166187964.db2.gz AFDBLIGXBGABDH-SNVBAGLBSA-N 2 1 184.283 0.219 10 30 ACEEMP C=CC[NH2+][C@@H]1CC[N@@H+]2CCC[C@H]12 50522234 166189763 /nfs/dbraw/zinc/18/97/63/166189763.db2.gz XRRJJWYCEVIHJE-NXEZZACHSA-N 2 1 166.268 0.999 10 30 ACEEMP C=CC[NH2+][C@@H]1CC[N@H+]2CCC[C@H]12 50522234 166189764 /nfs/dbraw/zinc/18/97/64/166189764.db2.gz XRRJJWYCEVIHJE-NXEZZACHSA-N 2 1 166.268 0.999 10 30 ACEEMP C=CC[NH2+][C@H]1CC[N@@H+]2CCC[C@H]12 50522236 166192825 /nfs/dbraw/zinc/19/28/25/166192825.db2.gz XRRJJWYCEVIHJE-VHSXEESVSA-N 2 1 166.268 0.999 10 30 ACEEMP C=CC[NH2+][C@H]1CC[N@H+]2CCC[C@H]12 50522236 166192827 /nfs/dbraw/zinc/19/28/27/166192827.db2.gz XRRJJWYCEVIHJE-VHSXEESVSA-N 2 1 166.268 0.999 10 30 ACEEMP C=C[C@@H](C)[N@H+]1CC[C@H](C[NH3+])C1 52143885 166213066 /nfs/dbraw/zinc/21/30/66/166213066.db2.gz CSGWGDYKDSJCBI-RKDXNWHRSA-N 2 1 154.257 0.842 10 30 ACEEMP C=C[C@@H](C)[N@@H+]1CCC[NH2+]CC1 52140575 166213183 /nfs/dbraw/zinc/21/31/83/166213183.db2.gz XKXYIHQWONYERQ-SECBINFHSA-N 2 1 154.257 0.856 10 30 ACEEMP C=C[C@@H](C)[N@H+]1CCC[NH2+]CC1 52140575 166213184 /nfs/dbraw/zinc/21/31/84/166213184.db2.gz XKXYIHQWONYERQ-SECBINFHSA-N 2 1 154.257 0.856 10 30 ACEEMP C=C[C@H](C)[N@H+]1CC[C@H](C[NH3+])C1 52143883 166217477 /nfs/dbraw/zinc/21/74/77/166217477.db2.gz CSGWGDYKDSJCBI-DTWKUNHWSA-N 2 1 154.257 0.842 10 30 ACEEMP C=C[C@H](C)[N@@H+]1CCC[NH2+]CC1 52140571 166217992 /nfs/dbraw/zinc/21/79/92/166217992.db2.gz XKXYIHQWONYERQ-VIFPVBQESA-N 2 1 154.257 0.856 10 30 ACEEMP C=C[C@H](C)[N@H+]1CCC[NH2+]CC1 52140571 166217993 /nfs/dbraw/zinc/21/79/93/166217993.db2.gz XKXYIHQWONYERQ-VIFPVBQESA-N 2 1 154.257 0.856 10 30 ACEEMP COCC[N@H+](C)CCC[C@](C)([NH3+])C#N 45318959 168158894 /nfs/dbraw/zinc/15/88/94/168158894.db2.gz SMVZFBXRBHACNL-JTQLQIEISA-N 2 1 199.298 0.586 10 30 ACEEMP COCC[N@@H+](C)CCC[C@](C)([NH3+])C#N 45318959 168158895 /nfs/dbraw/zinc/15/88/95/168158895.db2.gz SMVZFBXRBHACNL-JTQLQIEISA-N 2 1 199.298 0.586 10 30 ACEEMP COCC[N@H+](C)CCC[C@@](C)([NH3+])C#N 45318955 168158997 /nfs/dbraw/zinc/15/89/97/168158997.db2.gz SMVZFBXRBHACNL-SNVBAGLBSA-N 2 1 199.298 0.586 10 30 ACEEMP COCC[N@@H+](C)CCC[C@@](C)([NH3+])C#N 45318955 168159000 /nfs/dbraw/zinc/15/90/00/168159000.db2.gz SMVZFBXRBHACNL-SNVBAGLBSA-N 2 1 199.298 0.586 10 30 ACEEMP C[C@@H](C#N)C[NH2+]CCC[NH3+] 51355825 168319338 /nfs/dbraw/zinc/31/93/38/168319338.db2.gz XUZQLUQXEZDWBS-ZETCQYMHSA-N 2 1 141.218 0.084 10 30 ACEEMP N#C[C@@H]1CCC[C@H]1[NH2+]CCC[NH3+] 54829100 169107481 /nfs/dbraw/zinc/10/74/81/169107481.db2.gz CIRZWXATPVQDKQ-DTWKUNHWSA-N 2 1 167.256 0.617 10 30 ACEEMP N#C[C@@H]1CCC[C@@H]1[NH2+]CCC[NH3+] 54829108 169108240 /nfs/dbraw/zinc/10/82/40/169108240.db2.gz CIRZWXATPVQDKQ-IUCAKERBSA-N 2 1 167.256 0.617 10 30 ACEEMP N#C[C@H]1CCC[C@@H]1[NH2+]CCC[NH3+] 54829104 169111773 /nfs/dbraw/zinc/11/17/73/169111773.db2.gz CIRZWXATPVQDKQ-BDAKNGLRSA-N 2 1 167.256 0.617 10 30 ACEEMP N#C[C@H]1CCC[C@H]1[NH2+]CCC[NH3+] 54829098 169112586 /nfs/dbraw/zinc/11/25/86/169112586.db2.gz CIRZWXATPVQDKQ-RKDXNWHRSA-N 2 1 167.256 0.617 10 30 ACEEMP N#Cc1cc([C@H]([NH3+])CN)ccc1F 72200113 169117845 /nfs/dbraw/zinc/11/78/45/169117845.db2.gz YRHGHMGRALFQNY-SECBINFHSA-N 2 1 179.198 0.656 10 30 ACEEMP N#Cc1cc([C@@H]([NH3+])CN)ccc1F 72200114 169117883 /nfs/dbraw/zinc/11/78/83/169117883.db2.gz YRHGHMGRALFQNY-VIFPVBQESA-N 2 1 179.198 0.656 10 30 ACEEMP N#Cc1cc([C@H]([NH3+])CN)ccc1N 72200095 169117964 /nfs/dbraw/zinc/11/79/64/169117964.db2.gz DQJWEDBSXUEHID-SECBINFHSA-N 2 1 176.223 0.099 10 30 ACEEMP N#Cc1cc([C@@H]([NH3+])CN)ccc1O 72200104 169118344 /nfs/dbraw/zinc/11/83/44/169118344.db2.gz IRHUNPHYHBXOAC-QMMMGPOBSA-N 2 1 177.207 0.222 10 30 ACEEMP N#Cc1cc([C@H]([NH3+])CN)ccc1O 72200103 169118402 /nfs/dbraw/zinc/11/84/02/169118402.db2.gz IRHUNPHYHBXOAC-MRVPVSSYSA-N 2 1 177.207 0.222 10 30 ACEEMP N#Cc1cc([C@@H]([NH3+])CN)ccc1N 72200096 169118859 /nfs/dbraw/zinc/11/88/59/169118859.db2.gz DQJWEDBSXUEHID-VIFPVBQESA-N 2 1 176.223 0.099 10 30 ACEEMP [NH3+]CCC/C=N/CCC[NH3+] 30729918 169179624 /nfs/dbraw/zinc/17/96/24/169179624.db2.gz YAVLYBVKPXLZEQ-UXBLZVDNSA-N 2 1 143.234 0.145 10 30 endogenous,in-man ACEEMP [NH3+]CCC[NH2+]CC#Cc1ccccc1 51814440 169184200 /nfs/dbraw/zinc/18/42/00/169184200.db2.gz ROJYYLKXKKARKY-UHFFFAOYSA-N 2 1 188.274 0.977 10 30 ACEEMP C#CCC[N@H+](C)C1CC[NH2+]CC1 36300565 171022391 /nfs/dbraw/zinc/02/23/91/171022391.db2.gz UZPOCYNBBCTMPM-UHFFFAOYSA-N 2 1 166.268 0.694 10 30 ACEEMP N#CCC[NH+]1CCC(C[NH3+])CC1 15781972 171029897 /nfs/dbraw/zinc/02/98/97/171029897.db2.gz MJNNPROMTWRTHV-UHFFFAOYSA-N 2 1 167.256 0.571 10 30 ACEEMP N#CCCC[NH+]1CCC([NH3+])CC1 36754201 171061306 /nfs/dbraw/zinc/06/13/06/171061306.db2.gz YPQCQLPFTTYHMC-UHFFFAOYSA-N 2 1 167.256 0.713 10 30 ACEEMP N#CC([C@@H]1CCC[NH2+]1)[C@@H]1CCC[NH2+]1 75569610 171113628 /nfs/dbraw/zinc/11/36/28/171113628.db2.gz LUCAKCRGPJVJBC-UWVGGRQHSA-N 2 1 179.267 0.630 10 30 ACEEMP N#CC([C@H]1CCC[NH2+]1)[C@H]1CCC[NH2+]1 75569611 171113663 /nfs/dbraw/zinc/11/36/63/171113663.db2.gz LUCAKCRGPJVJBC-NXEZZACHSA-N 2 1 179.267 0.630 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@H](C[NH2+]C)C1 40600061 171120937 /nfs/dbraw/zinc/12/09/37/171120937.db2.gz TVTVXYJRFQVEJY-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@@H](C[NH2+]C)C1 40600059 171121097 /nfs/dbraw/zinc/12/10/97/171121097.db2.gz TVTVXYJRFQVEJY-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#CCC[N@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40750151 171135103 /nfs/dbraw/zinc/13/51/03/171135103.db2.gz HDTDMUGYCBJYJA-FGWVZKOKSA-N 2 1 178.279 0.964 10 30 ACEEMP C#CC[N@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40750097 171135531 /nfs/dbraw/zinc/13/55/31/171135531.db2.gz XLLZXYNXEGGUFR-PBINXNQUSA-N 2 1 164.252 0.574 10 30 ACEEMP N#CCCC[N@@H+]1CCC[C@@H](C[NH3+])C1 44531213 171152552 /nfs/dbraw/zinc/15/25/52/171152552.db2.gz DNPHTLWBZJSVQV-JTQLQIEISA-N 2 1 181.283 0.961 10 30 ACEEMP N#CCCC[N@@H+]1CCC[C@H](C[NH3+])C1 44531211 171152602 /nfs/dbraw/zinc/15/26/02/171152602.db2.gz DNPHTLWBZJSVQV-SNVBAGLBSA-N 2 1 181.283 0.961 10 30 ACEEMP N#CCCCC[N@@H+]1CC[C@@H](C[NH3+])C1 50248954 171155660 /nfs/dbraw/zinc/15/56/60/171155660.db2.gz UPESWJRHGVAPMW-JTQLQIEISA-N 2 1 181.283 0.961 10 30 ACEEMP N#CCCCC[N@@H+]1CC[C@H](C[NH3+])C1 50248956 171155947 /nfs/dbraw/zinc/15/59/47/171155947.db2.gz UPESWJRHGVAPMW-SNVBAGLBSA-N 2 1 181.283 0.961 10 30 ACEEMP CC#CC[NH2+]C[C@@H]1CC[N@@H+](CC)C1 51663260 171159516 /nfs/dbraw/zinc/15/95/16/171159516.db2.gz LMIPUOOTBUOKBP-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CC[NH2+]C[C@@H]1CC[N@H+](CC)C1 51663260 171159517 /nfs/dbraw/zinc/15/95/17/171159517.db2.gz LMIPUOOTBUOKBP-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CC[NH2+]CCC[NH+](C)C 51663019 171159614 /nfs/dbraw/zinc/15/96/14/171159614.db2.gz XEZITZQGERCPBM-UHFFFAOYSA-N 2 1 154.257 0.551 10 30 ACEEMP CC#CC[NH2+]C[C@H]1CC[N@@H+](CC)C1 51663258 171159846 /nfs/dbraw/zinc/15/98/46/171159846.db2.gz LMIPUOOTBUOKBP-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CC[NH2+]C[C@H]1CC[N@H+](CC)C1 51663258 171159847 /nfs/dbraw/zinc/15/98/47/171159847.db2.gz LMIPUOOTBUOKBP-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CC[N@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 51664475 171160021 /nfs/dbraw/zinc/16/00/21/171160021.db2.gz SIQPOZGOINCKBN-FGWVZKOKSA-N 2 1 178.279 0.964 10 30 ACEEMP CC#CC[NH2+][C@@H](C)CC[NH+](C)C 51663604 171160464 /nfs/dbraw/zinc/16/04/64/171160464.db2.gz RLVOYCXCGUOGMS-JTQLQIEISA-N 2 1 168.284 0.940 10 30 ACEEMP CC#CC[NH2+][C@H](C)CC[NH+](C)C 51663606 171160472 /nfs/dbraw/zinc/16/04/72/171160472.db2.gz RLVOYCXCGUOGMS-SNVBAGLBSA-N 2 1 168.284 0.940 10 30 ACEEMP C#CCC[N@H+]1CCC[C@H]1CN 82631882 171172798 /nfs/dbraw/zinc/17/27/98/171172798.db2.gz LCIZNIFEOKAMKD-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@H]1CN 82631882 171172801 /nfs/dbraw/zinc/17/28/01/171172801.db2.gz LCIZNIFEOKAMKD-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@H+]1CCC[C@H]1C[NH3+] 82631882 171172802 /nfs/dbraw/zinc/17/28/02/171172802.db2.gz LCIZNIFEOKAMKD-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@H]1C[NH3+] 82631882 171172805 /nfs/dbraw/zinc/17/28/05/171172805.db2.gz LCIZNIFEOKAMKD-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@H+]1CCC[C@@H]1CN 82631880 171173044 /nfs/dbraw/zinc/17/30/44/171173044.db2.gz LCIZNIFEOKAMKD-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@@H]1CN 82631880 171173045 /nfs/dbraw/zinc/17/30/45/171173045.db2.gz LCIZNIFEOKAMKD-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@H+]1CCC[C@@H]1C[NH3+] 82631880 171173048 /nfs/dbraw/zinc/17/30/48/171173048.db2.gz LCIZNIFEOKAMKD-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@@H]1C[NH3+] 82631880 171173049 /nfs/dbraw/zinc/17/30/49/171173049.db2.gz LCIZNIFEOKAMKD-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CC[N@H+]1[C@H]2CCC[C@@H]1CC([NH3+])C2 54602113 171173791 /nfs/dbraw/zinc/17/37/91/171173791.db2.gz ACKHFOZTMVWXLO-FGWVZKOKSA-N 2 1 178.279 0.964 10 30 ACEEMP C#CC[N@@H+]1[C@H]2CC[C@@H]1CC([NH2+]C)C2 54628247 171174324 /nfs/dbraw/zinc/17/43/24/171174324.db2.gz HEHGXSUQPKJOKG-FGWVZKOKSA-N 2 1 178.279 0.834 10 30 ACEEMP C#CC[N@H+]1[C@H]2CC[C@@H]1CC([NH2+]C)C2 54628247 171174326 /nfs/dbraw/zinc/17/43/26/171174326.db2.gz HEHGXSUQPKJOKG-FGWVZKOKSA-N 2 1 178.279 0.834 10 30 ACEEMP C#CC[N@H+]1CCC[C@@H](C[NH2+]C)C1 40600088 171189571 /nfs/dbraw/zinc/18/95/71/171189571.db2.gz ZQNNRLVGZPDFGO-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@@H+]1CCC[C@@H](C[NH2+]C)C1 40600088 171189572 /nfs/dbraw/zinc/18/95/72/171189572.db2.gz ZQNNRLVGZPDFGO-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@H+]1CCC[C@H](C[NH2+]C)C1 40600090 171189670 /nfs/dbraw/zinc/18/96/70/171189670.db2.gz ZQNNRLVGZPDFGO-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@@H+]1CCC[C@H](C[NH2+]C)C1 40600090 171189673 /nfs/dbraw/zinc/18/96/73/171189673.db2.gz ZQNNRLVGZPDFGO-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@@H+]1CCC[C@H](C[NH3+])C1 44529454 171190317 /nfs/dbraw/zinc/19/03/17/171190317.db2.gz BGJOAINJPVNNQJ-SECBINFHSA-N 2 1 152.241 0.290 10 30 ACEEMP C#CC[N@@H+]1CCC[C@@H](C[NH3+])C1 44529456 171190405 /nfs/dbraw/zinc/19/04/05/171190405.db2.gz BGJOAINJPVNNQJ-VIFPVBQESA-N 2 1 152.241 0.290 10 30 ACEEMP C#CCC[N@H+]1CCCC[C@H]1C[NH3+] 44557445 171190563 /nfs/dbraw/zinc/19/05/63/171190563.db2.gz HJFXFBSTGFWMOE-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP C#CCC[N@@H+]1CCCC[C@H]1C[NH3+] 44557445 171190566 /nfs/dbraw/zinc/19/05/66/171190566.db2.gz HJFXFBSTGFWMOE-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP C#CCC[N@H+]1CCCC[C@@H]1C[NH3+] 44557443 171190598 /nfs/dbraw/zinc/19/05/98/171190598.db2.gz HJFXFBSTGFWMOE-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C#CCC[N@@H+]1CCCC[C@@H]1C[NH3+] 44557443 171190601 /nfs/dbraw/zinc/19/06/01/171190601.db2.gz HJFXFBSTGFWMOE-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C=C(Br)C[NH2+]CCC[NH3+] 51355895 171193030 /nfs/dbraw/zinc/19/30/30/171193030.db2.gz ZKIXSRPRXXEHJJ-UHFFFAOYSA-N 2 1 193.088 0.833 10 30 ACEEMP CC#CC[N@H+](C)C1CC[NH2+]CC1 51664446 171193153 /nfs/dbraw/zinc/19/31/53/171193153.db2.gz MLMVMUYVHQUMKD-UHFFFAOYSA-N 2 1 166.268 0.694 10 30 ACEEMP CC#CC[N@@H+](C)C1CC[NH2+]CC1 51664446 171193157 /nfs/dbraw/zinc/19/31/57/171193157.db2.gz MLMVMUYVHQUMKD-UHFFFAOYSA-N 2 1 166.268 0.694 10 30 ACEEMP CC#CC[NH2+]C[C@@H]1CC[N@H+](C)C1 51663263 171193405 /nfs/dbraw/zinc/19/34/05/171193405.db2.gz RBOXVDKASFPXPL-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP CC#CC[NH2+]C[C@@H]1CC[N@@H+](C)C1 51663263 171193406 /nfs/dbraw/zinc/19/34/06/171193406.db2.gz RBOXVDKASFPXPL-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP CC#CC[NH2+]C[C@H]1CC[N@H+](C)C1 51663265 171193878 /nfs/dbraw/zinc/19/38/78/171193878.db2.gz RBOXVDKASFPXPL-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP CC#CC[NH2+]C[C@H]1CC[N@@H+](C)C1 51663265 171193880 /nfs/dbraw/zinc/19/38/80/171193880.db2.gz RBOXVDKASFPXPL-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#Cc1cccc([C@H]([NH3+])CN)c1 72199979 171195094 /nfs/dbraw/zinc/19/50/94/171195094.db2.gz SNUYKWWYMLUFTP-SNVBAGLBSA-N 2 1 160.220 0.626 10 30 ACEEMP C#Cc1cccc([C@@H]([NH3+])CN)c1 72199980 171195138 /nfs/dbraw/zinc/19/51/38/171195138.db2.gz SNUYKWWYMLUFTP-JTQLQIEISA-N 2 1 160.220 0.626 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@H](C[NH3+])C1 84494229 171223262 /nfs/dbraw/zinc/22/32/62/171223262.db2.gz GGYRJUIDTCWGTQ-SNVBAGLBSA-N 2 1 166.268 0.680 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@@H](C[NH3+])C1 84494230 171223565 /nfs/dbraw/zinc/22/35/65/171223565.db2.gz GGYRJUIDTCWGTQ-JTQLQIEISA-N 2 1 166.268 0.680 10 30 ACEEMP C#CCCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 161102945 344185230 /nfs/dbraw/zinc/18/52/30/344185230.db2.gz PATVFVYKLFDZRU-PHIMTYICSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H](C)[C@H](C[NH3+])C1 167670193 344311192 /nfs/dbraw/zinc/31/11/92/344311192.db2.gz JBUPOSBTLUFPNK-GHMZBOCLSA-N 2 1 180.295 0.926 10 30 ACEEMP CC(C)C(N)=[NH+]N1CC[NH+](C)CC1 215205394 344387113 /nfs/dbraw/zinc/38/71/13/344387113.db2.gz KBEBZQRUPYCLRK-UHFFFAOYSA-N 2 1 184.287 0.162 10 30 ACEEMP C#CC[NH2+][C@@H]1CC[N@@H+](C)C[C@@H]1C 221771739 344445662 /nfs/dbraw/zinc/44/56/62/344445662.db2.gz SBGDLZQMOSQHGF-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+][C@@H]1CC[N@H+](C)C[C@@H]1C 221771739 344445663 /nfs/dbraw/zinc/44/56/63/344445663.db2.gz SBGDLZQMOSQHGF-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+][C@@H]1C[C@@H](C)[N@H+](C)C[C@@H]1C 223829115 344463701 /nfs/dbraw/zinc/46/37/01/344463701.db2.gz QKPXRVROFPBRMK-HBNTYKKESA-N 2 1 180.295 0.938 10 30 ACEEMP C#C[C@H]([NH3+])C1C[C@@H]2CC[C@H](C1)[N@H+]2C 227130539 344523607 /nfs/dbraw/zinc/52/36/07/344523607.db2.gz OIOQEDXDUFZOCH-GYIHNLGQSA-N 2 1 178.279 0.820 10 30 ACEEMP C#CCCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 227904045 344549809 /nfs/dbraw/zinc/54/98/09/344549809.db2.gz DHXJIVWILPJOKG-SDDRHHMPSA-N 2 1 192.306 0.940 10 30 ACEEMP C[C@H](C#N)C[N@@H+]1C[C@@H](C[NH3+])C[C@@H]1C 228078719 344557393 /nfs/dbraw/zinc/55/73/93/344557393.db2.gz JKNDITRTSSGHHK-KXUCPTDWSA-N 2 1 181.283 0.815 10 30 ACEEMP C[C@H](C#N)C[N@H+]1C[C@@H](C[NH3+])C[C@@H]1C 228078719 344557394 /nfs/dbraw/zinc/55/73/94/344557394.db2.gz JKNDITRTSSGHHK-KXUCPTDWSA-N 2 1 181.283 0.815 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 228605824 344564531 /nfs/dbraw/zinc/56/45/31/344564531.db2.gz CCCVNXROWBBKMQ-GARJFASQSA-N 2 1 178.279 0.549 10 30 ACEEMP C#CC[C@@H](C)[N@H+]1CCC[NH2+]CC1 229039390 344580343 /nfs/dbraw/zinc/58/03/43/344580343.db2.gz MWRBMMWVHRKYSS-SNVBAGLBSA-N 2 1 166.268 0.694 10 30 ACEEMP CC#CC[N@H+]1CC[C@H](C)[C@@H](C[NH3+])C1 229090145 344582018 /nfs/dbraw/zinc/58/20/18/344582018.db2.gz JBUPOSBTLUFPNK-QWRGUYRKSA-N 2 1 180.295 0.926 10 30 ACEEMP C#C[C@H](C)[N@H+](C)C1CC[NH2+]CC1 229558411 344603189 /nfs/dbraw/zinc/60/31/89/344603189.db2.gz ZFAAXTDRAHDGOS-VIFPVBQESA-N 2 1 166.268 0.692 10 30 ACEEMP C=C(C)C[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235356990 344745537 /nfs/dbraw/zinc/74/55/37/344745537.db2.gz MOBXLICSIAEPOY-BDAKNGLRSA-N 2 1 154.257 0.842 10 30 ACEEMP C=C(C)C[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235356990 344745538 /nfs/dbraw/zinc/74/55/38/344745538.db2.gz MOBXLICSIAEPOY-BDAKNGLRSA-N 2 1 154.257 0.842 10 30 ACEEMP C#CC[N@H+]1[C@H]2CC[C@@H]1C[C@@H]([NH3+])C2 238652023 344817121 /nfs/dbraw/zinc/81/71/21/344817121.db2.gz XLLZXYNXEGGUFR-OWUUHHOZSA-N 2 1 164.252 0.574 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CCC[C@H]1[NH3+] 250454151 344833967 /nfs/dbraw/zinc/83/39/67/344833967.db2.gz WFCCXUDNECVAKI-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+](C)[C@@H]1CC[C@H]1C[NH3+] 250452879 344834005 /nfs/dbraw/zinc/83/40/05/344834005.db2.gz VZCVDWRBQXGCLA-DTWKUNHWSA-N 2 1 152.241 0.289 10 30 ACEEMP CC#CC[N@H+]1C[C@@H](C[NH3+])C[C@H]1C 250521422 344835975 /nfs/dbraw/zinc/83/59/75/344835975.db2.gz LGRKLONVJLHUPW-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP NC(=[NH2+])N=NC1CC[N@H+]2CCC[C@H]2C1 251075998 344846056 /nfs/dbraw/zinc/84/60/56/344846056.db2.gz GJSMKIXVZZCUIG-QMMMGPOBSA-N 2 1 195.270 0.084 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]([NH3+])[C@H](CC)C1 251855651 344877272 /nfs/dbraw/zinc/87/72/72/344877272.db2.gz SFFSSBQUKBCERL-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[NH2+][C@@]1(C[NH3+])C[C@H](C)O[C@H](C)C1 252088122 344883988 /nfs/dbraw/zinc/88/39/88/344883988.db2.gz GTPDQEZAFOMZNT-JGPRNRPPSA-N 2 1 196.294 0.494 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 252557898 344901900 /nfs/dbraw/zinc/90/19/00/344901900.db2.gz NYRBGQJYOUSXRK-KXUCPTDWSA-N 2 1 166.268 0.712 10 30 ACEEMP C#CC[NH2+][C@@H]1CC[N@@H+](C)C[C@H]1C 252714467 344909758 /nfs/dbraw/zinc/90/97/58/344909758.db2.gz SBGDLZQMOSQHGF-NXEZZACHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+][C@@H]1CC[N@H+](C)C[C@H]1C 252714467 344909759 /nfs/dbraw/zinc/90/97/59/344909759.db2.gz SBGDLZQMOSQHGF-NXEZZACHSA-N 2 1 166.268 0.549 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]([C@H](C)[NH3+])C1 252778260 344914093 /nfs/dbraw/zinc/91/40/93/344914093.db2.gz LDJVEIHVPFUCKC-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 252873992 344917264 /nfs/dbraw/zinc/91/72/64/344917264.db2.gz UZLCGHSQTKYHHV-GARJFASQSA-N 2 1 178.279 0.679 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 252873991 344917286 /nfs/dbraw/zinc/91/72/86/344917286.db2.gz UZLCGHSQTKYHHV-DCAQKATOSA-N 2 1 178.279 0.679 10 30 ACEEMP C#C[C@H](C)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 252935937 344919850 /nfs/dbraw/zinc/91/98/50/344919850.db2.gz FSSJFFKQCOABOC-ZRUFSTJUSA-N 2 1 178.279 0.548 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@@H]([NH3+])C[C@H]1C 252934532 344920142 /nfs/dbraw/zinc/92/01/42/344920142.db2.gz DUETUWBSVZTXES-IVZWLZJFSA-N 2 1 166.268 0.820 10 30 ACEEMP NC(=[NH2+])N=NC1CC[N@H+]2CCCC[C@@H]12 252951584 344921824 /nfs/dbraw/zinc/92/18/24/344921824.db2.gz FDAFIERCTBNVNR-QMMMGPOBSA-N 2 1 195.270 0.084 10 30 ACEEMP C#C[C@@H](C)[N@@H+]1CCC[NH2+][C@H](C)C1 253148885 344928315 /nfs/dbraw/zinc/92/83/15/344928315.db2.gz BJTHMUAPKDRTLN-NXEZZACHSA-N 2 1 166.268 0.692 10 30 ACEEMP C#C[C@@H](C)[N@H+]1CCC[NH2+][C@H](C)C1 253148885 344928316 /nfs/dbraw/zinc/92/83/16/344928316.db2.gz BJTHMUAPKDRTLN-NXEZZACHSA-N 2 1 166.268 0.692 10 30 ACEEMP C#C[C@@H](C(C)C)[N@@H+]1CCC[NH2+]CC1 300903735 345011213 /nfs/dbraw/zinc/01/12/13/345011213.db2.gz LDUIGDURNUSOAF-NSHDSACASA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@@H](C(C)C)[N@H+]1CCC[NH2+]CC1 300903735 345011214 /nfs/dbraw/zinc/01/12/14/345011214.db2.gz LDUIGDURNUSOAF-NSHDSACASA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@H](C(C)C)[N@@H+]1CCC[NH2+]CC1 300903733 345011229 /nfs/dbraw/zinc/01/12/29/345011229.db2.gz LDUIGDURNUSOAF-LLVKDONJSA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@H](C(C)C)[N@H+]1CCC[NH2+]CC1 300903733 345011231 /nfs/dbraw/zinc/01/12/31/345011231.db2.gz LDUIGDURNUSOAF-LLVKDONJSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)[C@H]1CC12CC[NH2+]CC2 306215058 345105684 /nfs/dbraw/zinc/10/56/84/345105684.db2.gz HNEJLOTZGKYORF-JTQLQIEISA-N 2 1 178.279 0.694 10 30 ACEEMP C#CC[N@@H+]1CCCC[C@H](C[NH3+])C1 306287589 345170752 /nfs/dbraw/zinc/17/07/52/345170752.db2.gz ZPTUTBPTNWONNA-SNVBAGLBSA-N 2 1 166.268 0.680 10 30 ACEEMP C#CC[N@@H+]1CCCC[C@@H](C[NH3+])C1 306287588 345170755 /nfs/dbraw/zinc/17/07/55/345170755.db2.gz ZPTUTBPTNWONNA-JTQLQIEISA-N 2 1 166.268 0.680 10 30 ACEEMP C#CCC[NH+]1CC2=C(C[NH2+]C2)C1 306361803 345232099 /nfs/dbraw/zinc/23/20/99/345232099.db2.gz QGBIAHAICHNLCD-UHFFFAOYSA-N 2 1 162.236 0.225 10 30 ACEEMP C#CC[N@@H+]1CC[C@@](C)(C[NH3+])C1 306785846 345613358 /nfs/dbraw/zinc/61/33/58/345613358.db2.gz KAVBURXRZPEUNN-VIFPVBQESA-N 2 1 152.241 0.290 10 30 ACEEMP C#CC[N@@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 307257522 345928562 /nfs/dbraw/zinc/92/85/62/345928562.db2.gz BGHOHELHXLGZNE-VHSXEESVSA-N 2 1 164.252 0.303 10 30 ACEEMP C[N@@H+]1CC[C@]2(CC[NH+](C[C@@H]3CO3)C2)C1 307382611 346006821 /nfs/dbraw/zinc/00/68/21/346006821.db2.gz CAAQIWHVWXDPMR-MNOVXSKESA-N 2 1 196.294 0.413 10 30 ACEEMP C#C[C@H](C)[N@@H+]1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 307467266 346058372 /nfs/dbraw/zinc/05/83/72/346058372.db2.gz PFMIELJTWTVLEA-MMWGEVLESA-N 2 1 178.279 0.677 10 30 ACEEMP C[N@H+]1CC[C@@H]2CN(CC=O)C[C@H]2C1 307631592 346158994 /nfs/dbraw/zinc/15/89/94/346158994.db2.gz YOOICNCASCKENU-NXEZZACHSA-N 2 1 182.267 0.069 10 30 ACEEMP C=C(C)C[N@@H+]1CC[C@@](C)([NH3+])C1 405768428 346673157 /nfs/dbraw/zinc/67/31/57/346673157.db2.gz JDVRBCOCYUCNII-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[N@H+]1CC[C@@](C)([NH3+])C1 405768428 346673158 /nfs/dbraw/zinc/67/31/58/346673158.db2.gz JDVRBCOCYUCNII-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C#CCC[N@H+]1C[C@H]([NH3+])CC[C@@H]1C 575479578 352301105 /nfs/dbraw/zinc/30/11/05/352301105.db2.gz DUMBCFAAXZPHJY-VHSXEESVSA-N 2 1 166.268 0.821 10 30 ACEEMP C#CCC[N@@H+]1C[C@H]([NH3+])CC[C@@H]1C 575479578 352301106 /nfs/dbraw/zinc/30/11/06/352301106.db2.gz DUMBCFAAXZPHJY-VHSXEESVSA-N 2 1 166.268 0.821 10 30 ACEEMP N#CC1CC[NH+](C2CC([NH3+])C2)CC1 575533041 352569276 /nfs/dbraw/zinc/56/92/76/352569276.db2.gz ZSBANSMJGUQEJL-UHFFFAOYSA-N 2 1 179.267 0.712 10 30 ACEEMP C#CC[NH2+][C@@H]1C[C@H](C)[N@@H+](C)C[C@H]1C 36907450 343153898 /nfs/dbraw/zinc/15/38/98/343153898.db2.gz QKPXRVROFPBRMK-OUAUKWLOSA-N 2 1 180.295 0.938 10 30 ACEEMP C#CC[NH2+][C@@H]1C[C@H](C)[N@H+](C)C[C@H]1C 36907450 343153899 /nfs/dbraw/zinc/15/38/99/343153899.db2.gz QKPXRVROFPBRMK-OUAUKWLOSA-N 2 1 180.295 0.938 10 30 ACEEMP C#CC[NH2+][C@@H]1C[C@@H](C)[N@@H+](C)C[C@H]1C 36907449 343153982 /nfs/dbraw/zinc/15/39/82/343153982.db2.gz QKPXRVROFPBRMK-GMTAPVOTSA-N 2 1 180.295 0.938 10 30 ACEEMP C#CC[NH2+][C@@H]1C[C@@H](C)[N@H+](C)C[C@H]1C 36907449 343153984 /nfs/dbraw/zinc/15/39/84/343153984.db2.gz QKPXRVROFPBRMK-GMTAPVOTSA-N 2 1 180.295 0.938 10 30 ACEEMP CC#CC[NH2+]C[C@@H]1CCC[N@H+](C)C1 51663660 343290696 /nfs/dbraw/zinc/29/06/96/343290696.db2.gz BNFRZTJZAFUKQK-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CC[NH2+]C[C@@H]1CCC[N@@H+](C)C1 51663660 343290697 /nfs/dbraw/zinc/29/06/97/343290697.db2.gz BNFRZTJZAFUKQK-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CC[NH2+]C[C@H]1CCC[N@H+](C)C1 51663662 343290707 /nfs/dbraw/zinc/29/07/07/343290707.db2.gz BNFRZTJZAFUKQK-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CC[NH2+]C[C@H]1CCC[N@@H+](C)C1 51663662 343290708 /nfs/dbraw/zinc/29/07/08/343290708.db2.gz BNFRZTJZAFUKQK-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP C#CC[N@H+](C)CC1CC[NH+](C)CC1 63121402 343403038 /nfs/dbraw/zinc/40/30/38/343403038.db2.gz SKTHOWPVFKQZSK-UHFFFAOYSA-N 2 1 180.295 0.893 10 30 ACEEMP C#CC[N@@H+]1CCC[C@H]([C@H](C)[NH3+])C1 69627050 343427435 /nfs/dbraw/zinc/42/74/35/343427435.db2.gz QXHKWGBIZYCMRU-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+]1CCC[C@@H]([C@H](C)[NH3+])C1 69627047 343427575 /nfs/dbraw/zinc/42/75/75/343427575.db2.gz QXHKWGBIZYCMRU-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+]1CCC[C@@H]([C@@H](C)[NH3+])C1 69627048 343427670 /nfs/dbraw/zinc/42/76/70/343427670.db2.gz QXHKWGBIZYCMRU-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+]1CCC[C@H]([C@@H](C)[NH3+])C1 69627052 343427714 /nfs/dbraw/zinc/42/77/14/343427714.db2.gz QXHKWGBIZYCMRU-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 69719777 343436247 /nfs/dbraw/zinc/43/62/47/343436247.db2.gz WPXIVLKNTOXADQ-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 69719777 343436248 /nfs/dbraw/zinc/43/62/48/343436248.db2.gz WPXIVLKNTOXADQ-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@H+]1CC[C@H](C)[C@@H]([NH3+])C1 69719779 343436641 /nfs/dbraw/zinc/43/66/41/343436641.db2.gz WPXIVLKNTOXADQ-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@@H+]1CC[C@H](C)[C@@H]([NH3+])C1 69719779 343436644 /nfs/dbraw/zinc/43/66/44/343436644.db2.gz WPXIVLKNTOXADQ-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+]1CCCC[C@H]1CC[NH3+] 69720996 343437179 /nfs/dbraw/zinc/43/71/79/343437179.db2.gz SWUGDXGNAVTJCF-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP C#CC[N@@H+]1C[C@@H](C[NH3+])CC[C@H]1C 69728929 343438094 /nfs/dbraw/zinc/43/80/94/343438094.db2.gz MQWAOZYMNSTLIO-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+]1C[C@H](C[NH3+])CC[C@@H]1C 69728937 343438542 /nfs/dbraw/zinc/43/85/42/343438542.db2.gz MQWAOZYMNSTLIO-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+]1CC[C@H](C[NH2+]C)C1 70799775 343532119 /nfs/dbraw/zinc/53/21/19/343532119.db2.gz OTAROCPBLUBRPY-SECBINFHSA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[N@@H+]1CC[C@H](C[NH2+]C)C1 70799775 343532121 /nfs/dbraw/zinc/53/21/21/343532121.db2.gz OTAROCPBLUBRPY-SECBINFHSA-N 2 1 152.241 0.161 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H](C[NH2+]C)C1 70800101 343532176 /nfs/dbraw/zinc/53/21/76/343532176.db2.gz HHIRCYZHJWIBBW-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP CC#CC[N@@H+]1CC[C@@H](C[NH2+]C)C1 70800101 343532177 /nfs/dbraw/zinc/53/21/77/343532177.db2.gz HHIRCYZHJWIBBW-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP CC#CC[N@H+]1CC[C@H](C[NH2+]C)C1 70800097 343532199 /nfs/dbraw/zinc/53/21/99/343532199.db2.gz HHIRCYZHJWIBBW-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP CC#CC[N@@H+]1CC[C@H](C[NH2+]C)C1 70800097 343532200 /nfs/dbraw/zinc/53/22/00/343532200.db2.gz HHIRCYZHJWIBBW-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@H+]1CC[C@@H](C[NH2+]C)C1 70799772 343532219 /nfs/dbraw/zinc/53/22/19/343532219.db2.gz OTAROCPBLUBRPY-VIFPVBQESA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[N@@H+]1CC[C@@H](C[NH2+]C)C1 70799772 343532221 /nfs/dbraw/zinc/53/22/21/343532221.db2.gz OTAROCPBLUBRPY-VIFPVBQESA-N 2 1 152.241 0.161 10 30 ACEEMP C#CC[N@@H+](C)C[C@H]1CC[NH+](C)C1 70822964 343533706 /nfs/dbraw/zinc/53/37/06/343533706.db2.gz XTBVVXQDCMTVHO-SNVBAGLBSA-N 2 1 166.268 0.503 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[NH+](C)C1 70822964 343533709 /nfs/dbraw/zinc/53/37/09/343533709.db2.gz XTBVVXQDCMTVHO-SNVBAGLBSA-N 2 1 166.268 0.503 10 30 ACEEMP C#CC[NH+](C)C[C@H]1CC[N@H+](C)C1 70822964 343533713 /nfs/dbraw/zinc/53/37/13/343533713.db2.gz XTBVVXQDCMTVHO-SNVBAGLBSA-N 2 1 166.268 0.503 10 30 ACEEMP C#CC[NH+](C)C[C@H]1CC[N@@H+](C)C1 70822964 343533716 /nfs/dbraw/zinc/53/37/16/343533716.db2.gz XTBVVXQDCMTVHO-SNVBAGLBSA-N 2 1 166.268 0.503 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1CC[NH+](C)C1 70822967 343533838 /nfs/dbraw/zinc/53/38/38/343533838.db2.gz XTBVVXQDCMTVHO-JTQLQIEISA-N 2 1 166.268 0.503 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[NH+](C)C1 70822967 343533840 /nfs/dbraw/zinc/53/38/40/343533840.db2.gz XTBVVXQDCMTVHO-JTQLQIEISA-N 2 1 166.268 0.503 10 30 ACEEMP C#CC[NH+](C)C[C@@H]1CC[N@H+](C)C1 70822967 343533843 /nfs/dbraw/zinc/53/38/43/343533843.db2.gz XTBVVXQDCMTVHO-JTQLQIEISA-N 2 1 166.268 0.503 10 30 ACEEMP C#CC[NH+](C)C[C@@H]1CC[N@@H+](C)C1 70822967 343533846 /nfs/dbraw/zinc/53/38/46/343533846.db2.gz XTBVVXQDCMTVHO-JTQLQIEISA-N 2 1 166.268 0.503 10 30 ACEEMP N#CCCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88288230 343669839 /nfs/dbraw/zinc/66/98/39/343669839.db2.gz AQRUDEMYWWHKFF-AOOOYVTPSA-N 2 1 179.267 0.441 10 30 ACEEMP N#CCCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88288230 343669840 /nfs/dbraw/zinc/66/98/40/343669840.db2.gz AQRUDEMYWWHKFF-AOOOYVTPSA-N 2 1 179.267 0.441 10 30 ACEEMP N#CCCC[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 88288233 343669847 /nfs/dbraw/zinc/66/98/47/343669847.db2.gz AQRUDEMYWWHKFF-UWVGGRQHSA-N 2 1 179.267 0.441 10 30 ACEEMP N#CCCC[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 88288236 343670048 /nfs/dbraw/zinc/67/00/48/343670048.db2.gz AQRUDEMYWWHKFF-NXEZZACHSA-N 2 1 179.267 0.441 10 30 ACEEMP C#CC[N@@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126908549 343799522 /nfs/dbraw/zinc/79/95/22/343799522.db2.gz FAPFNOSJWDGFES-DTWKUNHWSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CC[N@@H+]1C[C@H](C[NH3+])C[C@H]1C 126908748 343799566 /nfs/dbraw/zinc/79/95/66/343799566.db2.gz FAPFNOSJWDGFES-BDAKNGLRSA-N 2 1 152.241 0.289 10 30 ACEEMP CC#CC[N@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126985354 343801941 /nfs/dbraw/zinc/80/19/41/343801941.db2.gz LGRKLONVJLHUPW-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP CC#CC[N@H+]1C[C@H](C[NH3+])C[C@@H]1C 126985123 343801964 /nfs/dbraw/zinc/80/19/64/343801964.db2.gz LGRKLONVJLHUPW-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C=CCC[NH2+][C@H](C)C[NH2+]C 128979885 343841781 /nfs/dbraw/zinc/84/17/81/343841781.db2.gz RLCSLCHWIPORGY-MRVPVSSYSA-N 2 1 142.246 0.760 10 30 ACEEMP C=CCCC[NH2+]CC[NH2+]C 128968590 343841932 /nfs/dbraw/zinc/84/19/32/343841932.db2.gz GYGHTCMPPQYCNM-UHFFFAOYSA-N 2 1 142.246 0.762 10 30 ACEEMP C=CCC[NH2+][C@@H](C)C[NH2+]C 128979644 343841953 /nfs/dbraw/zinc/84/19/53/343841953.db2.gz RLCSLCHWIPORGY-QMMMGPOBSA-N 2 1 142.246 0.760 10 30 ACEEMP C=CCC[NH2+]CC[NH2+]C 128968391 343842019 /nfs/dbraw/zinc/84/20/19/343842019.db2.gz ACJKYPLQLRKSMD-UHFFFAOYSA-N 2 1 128.219 0.372 10 30 ACEEMP C#CC[N@H+](C)CC(C)=C1C[NH2+]C1 129779797 343856899 /nfs/dbraw/zinc/85/68/99/343856899.db2.gz JUYPAVWXZFTKQI-UHFFFAOYSA-N 2 1 164.252 0.471 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC12CC[NH2+]CC2 130281038 343865411 /nfs/dbraw/zinc/86/54/11/343865411.db2.gz XFLDIGSOBQHFNE-LLVKDONJSA-N 2 1 192.306 0.941 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC12CC[NH2+]CC2 130280819 343865863 /nfs/dbraw/zinc/86/58/63/343865863.db2.gz XFLDIGSOBQHFNE-NSHDSACASA-N 2 1 192.306 0.941 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CCC[C@@H]1[NH3+] 130299421 343866207 /nfs/dbraw/zinc/86/62/07/343866207.db2.gz WFCCXUDNECVAKI-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CCC[C@@H]1[NH3+] 130299204 343866311 /nfs/dbraw/zinc/86/63/11/343866311.db2.gz WFCCXUDNECVAKI-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+](C)C[C@]1(C)CCC[NH2+]C1 130342712 343866856 /nfs/dbraw/zinc/86/68/56/343866856.db2.gz BUJORWKFYAQUPH-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP C#CC[N@H+](C)C[C@]1(C)CCC[NH2+]C1 130342712 343866857 /nfs/dbraw/zinc/86/68/57/343866857.db2.gz BUJORWKFYAQUPH-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1CC[NH2+][C@@H]1C 130319977 343866863 /nfs/dbraw/zinc/86/68/63/343866863.db2.gz FTWZSWPHAFDBCZ-ZJUUUORDSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[NH2+][C@@H]1C 130319977 343866864 /nfs/dbraw/zinc/86/68/64/343866864.db2.gz FTWZSWPHAFDBCZ-ZJUUUORDSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1CCC[NH2+]C1 130323990 343866998 /nfs/dbraw/zinc/86/69/98/343866998.db2.gz ALOILZOXBAZEOZ-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CCC[NH2+]C1 130323990 343867000 /nfs/dbraw/zinc/86/70/00/343867000.db2.gz ALOILZOXBAZEOZ-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C#CC[N@@H+](C)C[C@H]1CC[NH2+][C@H]1C 130320639 343867023 /nfs/dbraw/zinc/86/70/23/343867023.db2.gz FTWZSWPHAFDBCZ-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[NH2+][C@H]1C 130320639 343867025 /nfs/dbraw/zinc/86/70/25/343867025.db2.gz FTWZSWPHAFDBCZ-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@@H+](C)C[C@@]1(C)CCC[NH2+]C1 130342532 343867029 /nfs/dbraw/zinc/86/70/29/343867029.db2.gz BUJORWKFYAQUPH-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#CC[N@H+](C)C[C@@]1(C)CCC[NH2+]C1 130342532 343867031 /nfs/dbraw/zinc/86/70/31/343867031.db2.gz BUJORWKFYAQUPH-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#CC[N@@H+](C)C[C@H]1CC[NH2+][C@@H]1C 130320426 343867072 /nfs/dbraw/zinc/86/70/72/343867072.db2.gz FTWZSWPHAFDBCZ-NXEZZACHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1CC[NH2+][C@@H]1C 130320426 343867074 /nfs/dbraw/zinc/86/70/74/343867074.db2.gz FTWZSWPHAFDBCZ-NXEZZACHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H]1CC[NH2+][C@H]1C 130320185 343867095 /nfs/dbraw/zinc/86/70/95/343867095.db2.gz FTWZSWPHAFDBCZ-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CC[NH2+][C@H]1C 130320185 343867097 /nfs/dbraw/zinc/86/70/97/343867097.db2.gz FTWZSWPHAFDBCZ-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@H+](C)[C@H]1CC[C@@H]1C[NH3+] 130874354 343877032 /nfs/dbraw/zinc/87/70/32/343877032.db2.gz VZCVDWRBQXGCLA-BDAKNGLRSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CC[N@H+](C)[C@@H]1CC[C@@H]1C[NH3+] 130874156 343877266 /nfs/dbraw/zinc/87/72/66/343877266.db2.gz VZCVDWRBQXGCLA-RKDXNWHRSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CCn1c[nH+]cc1CC[NH3+] 131270026 343883023 /nfs/dbraw/zinc/88/30/23/343883023.db2.gz NSNUYANCPDQRGQ-UHFFFAOYSA-N 2 1 149.197 0.018 10 30 ACEEMP C=CC[N@H+](C)CC[C@@H](C)[NH3+] 131458722 343885920 /nfs/dbraw/zinc/88/59/20/343885920.db2.gz GUORTYQDVUAJHN-MRVPVSSYSA-N 2 1 142.246 0.842 10 30 ACEEMP C=CC[N@H+](C)CC[C@H](C)[NH3+] 131458527 343885969 /nfs/dbraw/zinc/88/59/69/343885969.db2.gz GUORTYQDVUAJHN-QMMMGPOBSA-N 2 1 142.246 0.842 10 30 ACEEMP C#CC[NH2+][C@H]1CC[N@@H+](C)C[C@H]1C 132153627 343895148 /nfs/dbraw/zinc/89/51/48/343895148.db2.gz SBGDLZQMOSQHGF-ZJUUUORDSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+][C@H]1CC[N@H+](C)C[C@H]1C 132153627 343895149 /nfs/dbraw/zinc/89/51/49/343895149.db2.gz SBGDLZQMOSQHGF-ZJUUUORDSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+][C@H]1CC[N@@H+](C)C[C@@H]1C 132153796 343895164 /nfs/dbraw/zinc/89/51/64/343895164.db2.gz SBGDLZQMOSQHGF-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+][C@H]1CC[N@H+](C)C[C@@H]1C 132153796 343895165 /nfs/dbraw/zinc/89/51/65/343895165.db2.gz SBGDLZQMOSQHGF-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[NH2+]C1(C[NH3+])C[C@@H](C)O[C@H](C)C1 133457291 343919320 /nfs/dbraw/zinc/91/93/20/343919320.db2.gz GTPDQEZAFOMZNT-NXEZZACHSA-N 2 1 196.294 0.494 10 30 ACEEMP C#CC[NH2+]C1(C[NH3+])C[C@H](C)O[C@@H](C)C1 133457081 343919453 /nfs/dbraw/zinc/91/94/53/343919453.db2.gz GTPDQEZAFOMZNT-UWVGGRQHSA-N 2 1 196.294 0.494 10 30 ACEEMP C=C(C)[C@@H]([NH3+])C[C@H]1C[N@H+](C)CCN1C 149430910 344065764 /nfs/dbraw/zinc/06/57/64/344065764.db2.gz PXMKRVOGFGPIRE-QWRGUYRKSA-N 2 1 197.326 0.526 10 30 ACEEMP C=C(C)[C@H]([NH3+])C[C@@H]1C[N@H+](C)CCN1C 149430323 344065793 /nfs/dbraw/zinc/06/57/93/344065793.db2.gz PXMKRVOGFGPIRE-GHMZBOCLSA-N 2 1 197.326 0.526 10 30 ACEEMP C=C(C)[C@@H]([NH3+])C[C@@H]1C[N@H+](C)CCN1C 149430521 344065811 /nfs/dbraw/zinc/06/58/11/344065811.db2.gz PXMKRVOGFGPIRE-MNOVXSKESA-N 2 1 197.326 0.526 10 30 ACEEMP C=C(C)[C@H]([NH3+])C[C@H]1C[N@H+](C)CCN1C 149430708 344066245 /nfs/dbraw/zinc/06/62/45/344066245.db2.gz PXMKRVOGFGPIRE-WDEREUQCSA-N 2 1 197.326 0.526 10 30 ACEEMP C#CC[NH2+][C@@H]1CC[N@@H+]2CCC[C@@H]2C1 155775349 344080284 /nfs/dbraw/zinc/08/02/84/344080284.db2.gz FXAZFQGCHOAVDF-GHMZBOCLSA-N 2 1 178.279 0.836 10 30 ACEEMP C#CC[NH2+][C@@H]1CC[N@H+]2CCC[C@@H]2C1 155775349 344080285 /nfs/dbraw/zinc/08/02/85/344080285.db2.gz FXAZFQGCHOAVDF-GHMZBOCLSA-N 2 1 178.279 0.836 10 30 ACEEMP C#CC[NH2+][C@H]1CC[N@@H+]2CCC[C@@H]2C1 155775431 344080309 /nfs/dbraw/zinc/08/03/09/344080309.db2.gz FXAZFQGCHOAVDF-WDEREUQCSA-N 2 1 178.279 0.836 10 30 ACEEMP C#CC[NH2+][C@H]1CC[N@H+]2CCC[C@@H]2C1 155775431 344080310 /nfs/dbraw/zinc/08/03/10/344080310.db2.gz FXAZFQGCHOAVDF-WDEREUQCSA-N 2 1 178.279 0.836 10 30 ACEEMP C#CCN[C@]1(C[NH3+])CC[N@@H+](C)[C@H](C)C1 156377321 344084579 /nfs/dbraw/zinc/08/45/79/344084579.db2.gz FMVQVHUCGNXDOB-GHMZBOCLSA-N 2 1 195.310 0.021 10 30 ACEEMP C#CCN[C@]1(C[NH3+])CC[N@@H+](C)[C@@H](C)C1 156377438 344084626 /nfs/dbraw/zinc/08/46/26/344084626.db2.gz FMVQVHUCGNXDOB-WDEREUQCSA-N 2 1 195.310 0.021 10 30 ACEEMP C#CCN[C@@]1(C[NH3+])CC[N@@H+](C)[C@@H](C)C1 156377195 344084668 /nfs/dbraw/zinc/08/46/68/344084668.db2.gz FMVQVHUCGNXDOB-QWRGUYRKSA-N 2 1 195.310 0.021 10 30 ACEEMP C#CCN[C@@]1(C[NH3+])CC[N@@H+](C)[C@H](C)C1 156377079 344084770 /nfs/dbraw/zinc/08/47/70/344084770.db2.gz FMVQVHUCGNXDOB-MNOVXSKESA-N 2 1 195.310 0.021 10 30 ACEEMP C#CC[N@@H+]1CC[C@H]([C@H](C)[NH3+])C1 156913232 344097836 /nfs/dbraw/zinc/09/78/36/344097836.db2.gz WIZHVCGDMIZPCK-IUCAKERBSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CC[N@@H+]1CC[C@H]([C@@H](C)[NH3+])C1 156913372 344097924 /nfs/dbraw/zinc/09/79/24/344097924.db2.gz WIZHVCGDMIZPCK-BDAKNGLRSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 157392689 344104951 /nfs/dbraw/zinc/10/49/51/344104951.db2.gz VQJAMQWERVFXEA-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 157390620 344105055 /nfs/dbraw/zinc/10/50/55/344105055.db2.gz LDJVEIHVPFUCKC-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP CC#CC[N@H+]1CC[C@H]([C@@H](C)[NH3+])C1 157390466 344105166 /nfs/dbraw/zinc/10/51/66/344105166.db2.gz LDJVEIHVPFUCKC-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@H]([C@H](C)[NH3+])C1 157392533 344105192 /nfs/dbraw/zinc/10/51/92/344105192.db2.gz VQJAMQWERVFXEA-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@@H+]1CC[C@H]([C@H](C)[NH3+])C1 157392837 344105348 /nfs/dbraw/zinc/10/53/48/344105348.db2.gz VQJAMQWERVFXEA-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@@H+]1CC[C@H]([C@@H](C)[NH3+])C1 157392987 344105449 /nfs/dbraw/zinc/10/54/49/344105449.db2.gz VQJAMQWERVFXEA-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C#C[C@@H]([NH3+])C1C[C@@H]2CC[C@H](C1)[N@H+]2C 160425577 344165830 /nfs/dbraw/zinc/16/58/30/344165830.db2.gz OIOQEDXDUFZOCH-HUAZRZQGSA-N 2 1 178.279 0.820 10 30 ACEEMP C#CCCC[N@H+]1CCC[C@@H]([NH3+])C1 160975352 344182120 /nfs/dbraw/zinc/18/21/20/344182120.db2.gz HACJWASUQOVJTD-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C#CCCC[N@@H+]1CCC[C@@H]([NH3+])C1 160975352 344182121 /nfs/dbraw/zinc/18/21/21/344182121.db2.gz HACJWASUQOVJTD-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C#CCCC[N@H+]1CC[C@@H]([NH3+])C1 160974843 344182209 /nfs/dbraw/zinc/18/22/09/344182209.db2.gz DNHZBJIYWRGPCB-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@@H]([NH3+])C1 160974843 344182210 /nfs/dbraw/zinc/18/22/10/344182210.db2.gz DNHZBJIYWRGPCB-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCCC[N@H+]1CCC[NH2+]CC1 160974256 344182273 /nfs/dbraw/zinc/18/22/73/344182273.db2.gz CLYYLVVEIUQCLY-UHFFFAOYSA-N 2 1 166.268 0.695 10 30 ACEEMP C#CCCC[N@H+]1CC[C@H]([NH3+])C1 160974710 344182501 /nfs/dbraw/zinc/18/25/01/344182501.db2.gz DNHZBJIYWRGPCB-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCCC[N@@H+]1CC[C@H]([NH3+])C1 160974710 344182503 /nfs/dbraw/zinc/18/25/03/344182503.db2.gz DNHZBJIYWRGPCB-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP CC#CCC[N@@H+]1CCC[NH2+]CC1 160995239 344183069 /nfs/dbraw/zinc/18/30/69/344183069.db2.gz GSNWHHFGBWWCMI-UHFFFAOYSA-N 2 1 166.268 0.695 10 30 ACEEMP CC#CCC[N@H+]1CCC[NH2+]CC1 160995239 344183070 /nfs/dbraw/zinc/18/30/70/344183070.db2.gz GSNWHHFGBWWCMI-UHFFFAOYSA-N 2 1 166.268 0.695 10 30 ACEEMP C#CC[N@H+]1C[C@H]2[C@@H]([NH3+])CCC[C@H]2C1 163668425 344226615 /nfs/dbraw/zinc/22/66/15/344226615.db2.gz UZLCGHSQTKYHHV-AXFHLTTASA-N 2 1 178.279 0.679 10 30 ACEEMP C#C[C@H](C)[NH2+]C1CC[NH2+]CC1 166403813 344281267 /nfs/dbraw/zinc/28/12/67/344281267.db2.gz CCAALEPUQJVDAJ-QMMMGPOBSA-N 2 1 152.241 0.350 10 30 ACEEMP C#C[C@@H](C)[NH2+]C1CC[NH2+]CC1 166403925 344281291 /nfs/dbraw/zinc/28/12/91/344281291.db2.gz CCAALEPUQJVDAJ-MRVPVSSYSA-N 2 1 152.241 0.350 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CC[C@H]([NH2+]C)[C@H](C)C1 166854027 344290867 /nfs/dbraw/zinc/29/08/67/344290867.db2.gz JGWFKJNYKFCENR-VWYCJHECSA-N 2 1 180.295 0.938 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@H]([NH2+]C)[C@H](C)C1 166854027 344290868 /nfs/dbraw/zinc/29/08/68/344290868.db2.gz JGWFKJNYKFCENR-VWYCJHECSA-N 2 1 180.295 0.938 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CC[C@H]([NH2+]C)[C@@H](C)C1 166854129 344291086 /nfs/dbraw/zinc/29/10/86/344291086.db2.gz JGWFKJNYKFCENR-DCAQKATOSA-N 2 1 180.295 0.938 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@H]([NH2+]C)[C@@H](C)C1 166854129 344291088 /nfs/dbraw/zinc/29/10/88/344291088.db2.gz JGWFKJNYKFCENR-DCAQKATOSA-N 2 1 180.295 0.938 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CCC[NH2+][C@@H](C)C1 167184952 344299649 /nfs/dbraw/zinc/29/96/49/344299649.db2.gz BJTHMUAPKDRTLN-UWVGGRQHSA-N 2 1 166.268 0.692 10 30 ACEEMP C#C[C@H](C)[N@H+]1CCC[NH2+][C@@H](C)C1 167184952 344299653 /nfs/dbraw/zinc/29/96/53/344299653.db2.gz BJTHMUAPKDRTLN-UWVGGRQHSA-N 2 1 166.268 0.692 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CCC[NH2+][C@H](C)C1 167184829 344299686 /nfs/dbraw/zinc/29/96/86/344299686.db2.gz BJTHMUAPKDRTLN-ZJUUUORDSA-N 2 1 166.268 0.692 10 30 ACEEMP C#C[C@H](C)[N@H+]1CCC[NH2+][C@H](C)C1 167184829 344299689 /nfs/dbraw/zinc/29/96/89/344299689.db2.gz BJTHMUAPKDRTLN-ZJUUUORDSA-N 2 1 166.268 0.692 10 30 ACEEMP C#CC[N@@H+]1CC[C@@H](C)[C@@H](C[NH3+])C1 167652505 344310285 /nfs/dbraw/zinc/31/02/85/344310285.db2.gz XQAIHUQTTPRMQN-ZJUUUORDSA-N 2 1 166.268 0.536 10 30 ACEEMP C#CC[N@@H+]1CC[C@H](C)[C@@H](C[NH3+])C1 167652611 344310470 /nfs/dbraw/zinc/31/04/70/344310470.db2.gz XQAIHUQTTPRMQN-UWVGGRQHSA-N 2 1 166.268 0.536 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@H](C)[C@@H](C[NH3+])C1 167675152 344310954 /nfs/dbraw/zinc/31/09/54/344310954.db2.gz SXVXNFASWQEEFH-DCAQKATOSA-N 2 1 180.295 0.925 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@@H](C)[C@@H](C[NH3+])C1 167675046 344311126 /nfs/dbraw/zinc/31/11/26/344311126.db2.gz SXVXNFASWQEEFH-VWYCJHECSA-N 2 1 180.295 0.925 10 30 ACEEMP CC#CC[N@H+]1CC[C@H](C)[C@H](C[NH3+])C1 167670085 344311187 /nfs/dbraw/zinc/31/11/87/344311187.db2.gz JBUPOSBTLUFPNK-WDEREUQCSA-N 2 1 180.295 0.926 10 30 ACEEMP CC#CC[NH2+]C1CC[NH2+]CC1 167713443 344312593 /nfs/dbraw/zinc/31/25/93/344312593.db2.gz VAWHGLROHDSOEZ-UHFFFAOYSA-N 2 1 152.241 0.351 10 30 ACEEMP C=CCC[NH2+][C@H](CC)C[NH3+] 168620832 344334139 /nfs/dbraw/zinc/33/41/39/344334139.db2.gz QVFBKCKLFSHCER-MRVPVSSYSA-N 2 1 142.246 0.889 10 30 ACEEMP C=C[C@H](C)[N@@H+]1CCC[C@@H]1C[NH3+] 168933878 344340368 /nfs/dbraw/zinc/34/03/68/344340368.db2.gz PXSVWIORFIXHSK-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@H](C)[N@H+]1CCC[C@@H]1C[NH3+] 168933878 344340369 /nfs/dbraw/zinc/34/03/69/344340369.db2.gz PXSVWIORFIXHSK-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@@H](C)[N@@H+]1CCC[C@@H]1C[NH3+] 168933963 344340384 /nfs/dbraw/zinc/34/03/84/344340384.db2.gz PXSVWIORFIXHSK-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@@H](C)[N@H+]1CCC[C@@H]1C[NH3+] 168933963 344340386 /nfs/dbraw/zinc/34/03/86/344340386.db2.gz PXSVWIORFIXHSK-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]([NH3+])C[C@@H]1C 168981067 344341458 /nfs/dbraw/zinc/34/14/58/344341458.db2.gz GFTLIDHGVBAQDF-VHSXEESVSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CC[N@H+]1CC[C@H]([NH3+])C[C@@H]1C 168980974 344341523 /nfs/dbraw/zinc/34/15/23/344341523.db2.gz GFTLIDHGVBAQDF-UWVGGRQHSA-N 2 1 166.268 0.821 10 30 ACEEMP C=C(C)CC[NH2+]CC[NH3+] 168980574 344341744 /nfs/dbraw/zinc/34/17/44/344341744.db2.gz MTGSVQGKBAGDJI-UHFFFAOYSA-N 2 1 128.219 0.501 10 30 ACEEMP C=C(C)CC[N@@H+]1CC[C@@H]([NH3+])C1 169091521 344344462 /nfs/dbraw/zinc/34/44/62/344344462.db2.gz HUXRWWLSIYLLAR-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)CC[N@H+]1CC[C@@H]([NH3+])C1 169091521 344344465 /nfs/dbraw/zinc/34/44/65/344344465.db2.gz HUXRWWLSIYLLAR-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)CC[N@@H+]1CC[C@H]([NH3+])C1 169091418 344344649 /nfs/dbraw/zinc/34/46/49/344344649.db2.gz HUXRWWLSIYLLAR-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)CC[N@H+]1CC[C@H]([NH3+])C1 169091418 344344650 /nfs/dbraw/zinc/34/46/50/344344650.db2.gz HUXRWWLSIYLLAR-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C[NH+]1CCN([NH+]=C(N)C(C)(C)C)CC1 215218310 344387038 /nfs/dbraw/zinc/38/70/38/344387038.db2.gz MBGQZTHAEXUKTK-UHFFFAOYSA-N 2 1 198.314 0.552 10 30 ACEEMP CCCC(N)=[NH+]N1CC[NH+](C)CC1 215212076 344387365 /nfs/dbraw/zinc/38/73/65/344387365.db2.gz CEMSZMDPXJDBGX-UHFFFAOYSA-N 2 1 184.287 0.306 10 30 ACEEMP NC(=[NH2+])NC(=[NH2+])SC(F)F 215760477 344392270 /nfs/dbraw/zinc/39/22/70/344392270.db2.gz AOHGZHZJPOBHQD-UHFFFAOYSA-N 2 1 168.172 0.150 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 219833627 344428380 /nfs/dbraw/zinc/42/83/80/344428380.db2.gz HXOPLYLAYAVJLO-DTWKUNHWSA-N 2 1 152.241 0.289 10 30 ACEEMP C[C@H](C#N)C[NH2+][C@@H]1CC[C@@H]([NH3+])C1 222828809 344454341 /nfs/dbraw/zinc/45/43/41/344454341.db2.gz GRVQDTSRXIPOJY-IWSPIJDZSA-N 2 1 167.256 0.615 10 30 ACEEMP C[C@H](C#N)C[NH2+][C@H]1CC[C@@H]([NH3+])C1 222828923 344454603 /nfs/dbraw/zinc/45/46/03/344454603.db2.gz GRVQDTSRXIPOJY-HLTSFMKQSA-N 2 1 167.256 0.615 10 30 ACEEMP C#CC[NH2+][C@@H]1C[C@H](C)[N@@H+](C)C[C@@H]1C 223829214 344463567 /nfs/dbraw/zinc/46/35/67/344463567.db2.gz QKPXRVROFPBRMK-GARJFASQSA-N 2 1 180.295 0.938 10 30 ACEEMP C#CC[NH2+][C@@H]1C[C@H](C)[N@H+](C)C[C@@H]1C 223829214 344463569 /nfs/dbraw/zinc/46/35/69/344463569.db2.gz QKPXRVROFPBRMK-GARJFASQSA-N 2 1 180.295 0.938 10 30 ACEEMP C#CC[NH2+][C@@H]1C[C@@H](C)[N@@H+](C)C[C@@H]1C 223829115 344463698 /nfs/dbraw/zinc/46/36/98/344463698.db2.gz QKPXRVROFPBRMK-HBNTYKKESA-N 2 1 180.295 0.938 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]([NH3+])[C@@H](CC)C1 226035292 344490859 /nfs/dbraw/zinc/49/08/59/344490859.db2.gz SFFSSBQUKBCERL-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C=C[C@H](C)[N@H+]1CC[C@@H](C[NH3+])C1 226179458 344493709 /nfs/dbraw/zinc/49/37/09/344493709.db2.gz CSGWGDYKDSJCBI-IUCAKERBSA-N 2 1 154.257 0.842 10 30 ACEEMP C=C[C@@H](C)[N@H+]1CC[C@@H](C[NH3+])C1 226179449 344493889 /nfs/dbraw/zinc/49/38/89/344493889.db2.gz CSGWGDYKDSJCBI-BDAKNGLRSA-N 2 1 154.257 0.842 10 30 ACEEMP C#CCC[N@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 226425228 344502742 /nfs/dbraw/zinc/50/27/42/344502742.db2.gz XDIVRSNJONMGTF-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@H]([NH2+]C)[C@@H](C)C1 226425183 344502927 /nfs/dbraw/zinc/50/29/27/344502927.db2.gz RFAGLKGLWLVWLB-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 227069074 344520852 /nfs/dbraw/zinc/52/08/52/344520852.db2.gz MQQKHRNWIBEHRP-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP CC#CC[N@H+]1CC[C@H]([NH3+])[C@@H](C)C1 227069085 344520838 /nfs/dbraw/zinc/52/08/38/344520838.db2.gz MQQKHRNWIBEHRP-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+]1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 228477203 344562589 /nfs/dbraw/zinc/56/25/89/344562589.db2.gz UZLCGHSQTKYHHV-HBNTYKKESA-N 2 1 178.279 0.679 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 228607133 344564126 /nfs/dbraw/zinc/56/41/26/344564126.db2.gz VPQDTKHGUAMZOW-LPEHRKFASA-N 2 1 164.252 0.159 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 228593403 344564237 /nfs/dbraw/zinc/56/42/37/344564237.db2.gz NYRBGQJYOUSXRK-LPEHRKFASA-N 2 1 166.268 0.712 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1CC 228594915 344564441 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/nfs/dbraw/zinc/60/42/79/344604279.db2.gz DWFQLKVWECZTMW-LPEHRKFASA-N 2 1 164.252 0.159 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@@H]([NH3+])C[C@@H]1C 229563792 344604321 /nfs/dbraw/zinc/60/43/21/344604321.db2.gz DUETUWBSVZTXES-LPEHRKFASA-N 2 1 166.268 0.820 10 30 ACEEMP C#C[C@@H](C)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 229562359 344604398 /nfs/dbraw/zinc/60/43/98/344604398.db2.gz DWFQLKVWECZTMW-BBBLOLIVSA-N 2 1 164.252 0.159 10 30 ACEEMP C#C[C@H](C)[N@@H+](C)CC1CC[NH2+]CC1 229562875 344604403 /nfs/dbraw/zinc/60/44/03/344604403.db2.gz ZFZPBFOHPXKRQQ-JTQLQIEISA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@H](CC)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 229562377 344604410 /nfs/dbraw/zinc/60/44/10/344604410.db2.gz DQVLAUAGLFPECJ-OUAUKWLOSA-N 2 1 178.279 0.549 10 30 ACEEMP C#C[C@H](C)[N@H+]1C[C@@H](C[NH3+])C[C@@H]1C 229564117 344604479 /nfs/dbraw/zinc/60/44/79/344604479.db2.gz MLXGGPHTTDIBBA-LPEHRKFASA-N 2 1 166.268 0.677 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 229563149 344604508 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30 ACEEMP CC#CCC[N@@H+]1C[C@H](C)[C@@H]([NH3+])C1 232450758 344676894 /nfs/dbraw/zinc/67/68/94/344676894.db2.gz DIAUSBIJNQIPHX-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP CC#CCC[N@H+]1C[C@H](C)[C@@H]([NH3+])C1 232450758 344676898 /nfs/dbraw/zinc/67/68/98/344676898.db2.gz DIAUSBIJNQIPHX-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP CC#CCC[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 232450662 344677015 /nfs/dbraw/zinc/67/70/15/344677015.db2.gz DIAUSBIJNQIPHX-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP CC#CCC[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 232450662 344677017 /nfs/dbraw/zinc/67/70/17/344677017.db2.gz DIAUSBIJNQIPHX-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C=C[C@H](C)[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235262267 344738390 /nfs/dbraw/zinc/73/83/90/344738390.db2.gz IIWKTNWNNYGIPO-VGMNWLOBSA-N 2 1 154.257 0.840 10 30 ACEEMP C=C[C@H](C)[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235262267 344738392 /nfs/dbraw/zinc/73/83/92/344738392.db2.gz IIWKTNWNNYGIPO-VGMNWLOBSA-N 2 1 154.257 0.840 10 30 ACEEMP C#CCC[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235358396 344746140 /nfs/dbraw/zinc/74/61/40/344746140.db2.gz CJWGJOFHJVYURF-BDAKNGLRSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235358396 344746141 /nfs/dbraw/zinc/74/61/41/344746141.db2.gz CJWGJOFHJVYURF-BDAKNGLRSA-N 2 1 152.241 0.289 10 30 ACEEMP C=C(C)C[N@H+]1C[C@H](C)[C@@H]([NH3+])C1 235578627 344756852 /nfs/dbraw/zinc/75/68/52/344756852.db2.gz MOBXLICSIAEPOY-IUCAKERBSA-N 2 1 154.257 0.842 10 30 ACEEMP C=C(C)C[N@@H+]1C[C@H](C)[C@@H]([NH3+])C1 235578627 344756853 /nfs/dbraw/zinc/75/68/53/344756853.db2.gz MOBXLICSIAEPOY-IUCAKERBSA-N 2 1 154.257 0.842 10 30 ACEEMP C#CCC[N@H+]1C[C@H](C)[C@@H]([NH3+])C1 235580503 344756902 /nfs/dbraw/zinc/75/69/02/344756902.db2.gz CJWGJOFHJVYURF-IUCAKERBSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CCC[N@@H+]1C[C@H](C)[C@@H]([NH3+])C1 235580503 344756903 /nfs/dbraw/zinc/75/69/03/344756903.db2.gz CJWGJOFHJVYURF-IUCAKERBSA-N 2 1 152.241 0.289 10 30 ACEEMP C=C(C[NH3+])CN1CCC[N@H+](C)C[C@@H]1C 235608745 344759158 /nfs/dbraw/zinc/75/91/58/344759158.db2.gz POAWJPZGJHFNPC-NSHDSACASA-N 2 1 197.326 0.527 10 30 ACEEMP C#CC[N@H+]1[C@H]2CC[C@@H]1C[C@H]([NH3+])C2 238658202 344817475 /nfs/dbraw/zinc/81/74/75/344817475.db2.gz XLLZXYNXEGGUFR-ILWJIGKKSA-N 2 1 164.252 0.574 10 30 ACEEMP C#CC[N@H+](C)[C@@H]1CCC[C@H]1C[NH3+] 250354346 344832193 /nfs/dbraw/zinc/83/21/93/344832193.db2.gz BIYUHSVFBQGEOB-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+](C)[C@H]1CCC[C@H]1C[NH3+] 250354345 344832257 /nfs/dbraw/zinc/83/22/57/344832257.db2.gz BIYUHSVFBQGEOB-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+](C)C[C@@H]1CCC[C@H]1[NH3+] 250454153 344833780 /nfs/dbraw/zinc/83/37/80/344833780.db2.gz WFCCXUDNECVAKI-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+](C)[C@H]1CC[C@H]1C[NH3+] 250452883 344833938 /nfs/dbraw/zinc/83/39/38/344833938.db2.gz VZCVDWRBQXGCLA-IUCAKERBSA-N 2 1 152.241 0.289 10 30 ACEEMP CC#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 250520623 344835193 /nfs/dbraw/zinc/83/51/93/344835193.db2.gz KXZRNYXQVSKVPU-OUAUKWLOSA-N 2 1 178.279 0.549 10 30 ACEEMP CC#CC[N@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1C 250520619 344835322 /nfs/dbraw/zinc/83/53/22/344835322.db2.gz KXZRNYXQVSKVPU-DCAQKATOSA-N 2 1 178.279 0.549 10 30 ACEEMP CC#CC[N@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 250520628 344835624 /nfs/dbraw/zinc/83/56/24/344835624.db2.gz KXZRNYXQVSKVPU-VWYCJHECSA-N 2 1 178.279 0.549 10 30 ACEEMP CC#CC[N@H+]1C[C@@H]2C[NH2+]C[C@H]2C1(C)C 250527299 344835656 /nfs/dbraw/zinc/83/56/56/344835656.db2.gz QFUWTDPXTKKELH-WDEREUQCSA-N 2 1 192.306 0.940 10 30 ACEEMP CC#CC[N@H+]1C[C@H]2C[NH2+]C[C@H]2C1(C)C 250527289 344835913 /nfs/dbraw/zinc/83/59/13/344835913.db2.gz QFUWTDPXTKKELH-GHMZBOCLSA-N 2 1 192.306 0.940 10 30 ACEEMP CC#CC[N@H+]1C[C@H](C[NH3+])C[C@H]1C 250521429 344835941 /nfs/dbraw/zinc/83/59/41/344835941.db2.gz LGRKLONVJLHUPW-ZJUUUORDSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[NH2+][C@H]1CC[N@@H+]2CCC[C@H]2C1 250636393 344837837 /nfs/dbraw/zinc/83/78/37/344837837.db2.gz FXAZFQGCHOAVDF-QWRGUYRKSA-N 2 1 178.279 0.836 10 30 ACEEMP C#CC[NH2+][C@H]1CC[N@H+]2CCC[C@H]2C1 250636393 344837839 /nfs/dbraw/zinc/83/78/39/344837839.db2.gz FXAZFQGCHOAVDF-QWRGUYRKSA-N 2 1 178.279 0.836 10 30 ACEEMP C#CC[NH2+][C@@H]1CC[N@@H+]2CCC[C@H]2C1 250636388 344837848 /nfs/dbraw/zinc/83/78/48/344837848.db2.gz FXAZFQGCHOAVDF-MNOVXSKESA-N 2 1 178.279 0.836 10 30 ACEEMP C#CC[NH2+][C@@H]1CC[N@H+]2CCC[C@H]2C1 250636388 344837850 /nfs/dbraw/zinc/83/78/50/344837850.db2.gz FXAZFQGCHOAVDF-MNOVXSKESA-N 2 1 178.279 0.836 10 30 ACEEMP NC(=[NH2+])N=NC1CC[N@H+]2CCC[C@@H]2C1 251075996 344846209 /nfs/dbraw/zinc/84/62/09/344846209.db2.gz GJSMKIXVZZCUIG-MRVPVSSYSA-N 2 1 195.270 0.084 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251682803 344865915 /nfs/dbraw/zinc/86/59/15/344865915.db2.gz HXOPLYLAYAVJLO-RKDXNWHRSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1CC 251707970 344867873 /nfs/dbraw/zinc/86/78/73/344867873.db2.gz RCGVSOJHSOWZRU-GARJFASQSA-N 2 1 178.279 0.549 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@H]1CC 251707971 344867975 /nfs/dbraw/zinc/86/79/75/344867975.db2.gz RCGVSOJHSOWZRU-HBNTYKKESA-N 2 1 178.279 0.549 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1CC 251707968 344868049 /nfs/dbraw/zinc/86/80/49/344868049.db2.gz RCGVSOJHSOWZRU-AXFHLTTASA-N 2 1 178.279 0.549 10 30 ACEEMP C#CCC[N@H+]1CC[C@@H](C)[C@H]([NH3+])C1 251785919 344873491 /nfs/dbraw/zinc/87/34/91/344873491.db2.gz WPXIVLKNTOXADQ-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@H](C)[C@H]([NH3+])C1 251785919 344873494 /nfs/dbraw/zinc/87/34/94/344873494.db2.gz WPXIVLKNTOXADQ-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@H+]1CC[C@H](C)[C@H]([NH3+])C1 251785921 344873511 /nfs/dbraw/zinc/87/35/11/344873511.db2.gz WPXIVLKNTOXADQ-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@@H+]1CC[C@H](C)[C@H]([NH3+])C1 251785921 344873514 /nfs/dbraw/zinc/87/35/14/344873514.db2.gz WPXIVLKNTOXADQ-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@H]([NH2+]C)[C@H](C)C1 251848799 344876341 /nfs/dbraw/zinc/87/63/41/344876341.db2.gz RFAGLKGLWLVWLB-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#CCC[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251910850 344879816 /nfs/dbraw/zinc/87/98/16/344879816.db2.gz XDIVRSNJONMGTF-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C[C@H](C#N)C[N@@H+]1C[C@H](C[NH3+])C[C@H]1C 252109848 344885002 /nfs/dbraw/zinc/88/50/02/344885002.db2.gz JKNDITRTSSGHHK-BBBLOLIVSA-N 2 1 181.283 0.815 10 30 ACEEMP C[C@H](C#N)C[N@H+]1C[C@H](C[NH3+])C[C@H]1C 252109848 344885005 /nfs/dbraw/zinc/88/50/05/344885005.db2.gz JKNDITRTSSGHHK-BBBLOLIVSA-N 2 1 181.283 0.815 10 30 ACEEMP C[C@H](C#N)C[N@@H+]1C[C@@H](C[NH3+])C[C@H]1C 252109849 344885247 /nfs/dbraw/zinc/88/52/47/344885247.db2.gz JKNDITRTSSGHHK-OPRDCNLKSA-N 2 1 181.283 0.815 10 30 ACEEMP C[C@H](C#N)C[N@H+]1C[C@@H](C[NH3+])C[C@H]1C 252109849 344885248 /nfs/dbraw/zinc/88/52/48/344885248.db2.gz JKNDITRTSSGHHK-OPRDCNLKSA-N 2 1 181.283 0.815 10 30 ACEEMP C[C@H](C#N)C[N@@H+]1C[C@H](C[NH3+])C[C@@H]1C 252109851 344885282 /nfs/dbraw/zinc/88/52/82/344885282.db2.gz JKNDITRTSSGHHK-UTLUCORTSA-N 2 1 181.283 0.815 10 30 ACEEMP C[C@H](C#N)C[N@H+]1C[C@H](C[NH3+])C[C@@H]1C 252109851 344885285 /nfs/dbraw/zinc/88/52/85/344885285.db2.gz JKNDITRTSSGHHK-UTLUCORTSA-N 2 1 181.283 0.815 10 30 ACEEMP C=C[C@H]([NH3+])[C@@H]1C[N@H+]2CCC[C@H]2CO1 252548810 344901069 /nfs/dbraw/zinc/90/10/69/344901069.db2.gz MXFRRICJBCJMDQ-GUBZILKMSA-N 2 1 182.267 0.363 10 30 ACEEMP C=C[C@H]([NH3+])[C@H]1C[N@H+]2CCC[C@H]2CO1 252548812 344901390 /nfs/dbraw/zinc/90/13/90/344901390.db2.gz MXFRRICJBCJMDQ-LPEHRKFASA-N 2 1 182.267 0.363 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1C 252551978 344901737 /nfs/dbraw/zinc/90/17/37/344901737.db2.gz CCCVNXROWBBKMQ-DCAQKATOSA-N 2 1 178.279 0.549 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 252551979 344901771 /nfs/dbraw/zinc/90/17/71/344901771.db2.gz CCCVNXROWBBKMQ-OUAUKWLOSA-N 2 1 178.279 0.549 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 252561806 344901778 /nfs/dbraw/zinc/90/17/78/344901778.db2.gz VPQDTKHGUAMZOW-UTLUCORTSA-N 2 1 164.252 0.159 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1C 252561801 344901795 /nfs/dbraw/zinc/90/17/95/344901795.db2.gz VPQDTKHGUAMZOW-GUBZILKMSA-N 2 1 164.252 0.159 10 30 ACEEMP C[C@@H]1[C@H]2C[NH2+]C[C@H]2C[N@H+]1CCCC#N 252560030 344901851 /nfs/dbraw/zinc/90/18/51/344901851.db2.gz SFETXJKBPNHYER-OUAUKWLOSA-N 2 1 193.294 0.830 10 30 ACEEMP C[C@@H]1[C@@H]2C[NH2+]C[C@H]2C[N@H+]1CCCC#N 252560032 344901906 /nfs/dbraw/zinc/90/19/06/344901906.db2.gz SFETXJKBPNHYER-VWYCJHECSA-N 2 1 193.294 0.830 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 252551980 344901924 /nfs/dbraw/zinc/90/19/24/344901924.db2.gz CCCVNXROWBBKMQ-VWYCJHECSA-N 2 1 178.279 0.549 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 252561803 344901955 /nfs/dbraw/zinc/90/19/55/344901955.db2.gz VPQDTKHGUAMZOW-KXUCPTDWSA-N 2 1 164.252 0.159 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 252557899 344902033 /nfs/dbraw/zinc/90/20/33/344902033.db2.gz NYRBGQJYOUSXRK-UTLUCORTSA-N 2 1 166.268 0.712 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1C 252557897 344902068 /nfs/dbraw/zinc/90/20/68/344902068.db2.gz NYRBGQJYOUSXRK-GUBZILKMSA-N 2 1 166.268 0.712 10 30 ACEEMP CC[N@H+]1CCCC(N=NC(N)=[NH2+])CC1 252664584 344906876 /nfs/dbraw/zinc/90/68/76/344906876.db2.gz COACCUXEPUJFPV-UHFFFAOYSA-N 2 1 197.286 0.331 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]([NH3+])C[C@H]1C 252684354 344908163 /nfs/dbraw/zinc/90/81/63/344908163.db2.gz GFTLIDHGVBAQDF-NXEZZACHSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CC[N@H+]1CC[C@H]([NH3+])C[C@H]1C 252684355 344908200 /nfs/dbraw/zinc/90/82/00/344908200.db2.gz GFTLIDHGVBAQDF-ZJUUUORDSA-N 2 1 166.268 0.821 10 30 ACEEMP C=C[C@@H](C)[N@@H+]1CCC[C@H]1C[NH3+] 252689011 344908945 /nfs/dbraw/zinc/90/89/45/344908945.db2.gz PXSVWIORFIXHSK-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@@H](C)[N@H+]1CCC[C@H]1C[NH3+] 252689011 344908946 /nfs/dbraw/zinc/90/89/46/344908946.db2.gz PXSVWIORFIXHSK-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@H](C)[N@@H+]1CCC[C@H]1C[NH3+] 252689012 344908978 /nfs/dbraw/zinc/90/89/78/344908978.db2.gz PXSVWIORFIXHSK-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@H](C)[N@H+]1CCC[C@H]1C[NH3+] 252689012 344908981 /nfs/dbraw/zinc/90/89/81/344908981.db2.gz PXSVWIORFIXHSK-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C#CCCC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1C 252748304 344912395 /nfs/dbraw/zinc/91/23/95/344912395.db2.gz DHXJIVWILPJOKG-SRVKXCTJSA-N 2 1 192.306 0.940 10 30 ACEEMP C#CCCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 252748303 344912416 /nfs/dbraw/zinc/91/24/16/344912416.db2.gz DHXJIVWILPJOKG-GRYCIOLGSA-N 2 1 192.306 0.940 10 30 ACEEMP C#CCCC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 252748305 344912625 /nfs/dbraw/zinc/91/26/25/344912625.db2.gz DHXJIVWILPJOKG-WOPDTQHZSA-N 2 1 192.306 0.940 10 30 ACEEMP CC#CC[N@H+]1CC[C@H]([C@H](C)[NH3+])C1 252778259 344913894 /nfs/dbraw/zinc/91/38/94/344913894.db2.gz LDJVEIHVPFUCKC-UWVGGRQHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[C@@H](C)[N@@H+]1CC[C@H]([NH3+])C1 252931146 344919459 /nfs/dbraw/zinc/91/94/59/344919459.db2.gz BCPYMHZZMHWUOZ-BDAKNGLRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@@H](C)[N@H+]1CC[C@H]([NH3+])C1 252931146 344919462 /nfs/dbraw/zinc/91/94/62/344919462.db2.gz BCPYMHZZMHWUOZ-BDAKNGLRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@H](C)[N@@H+]1CC[C@H]([NH3+])C1 252931148 344919542 /nfs/dbraw/zinc/91/95/42/344919542.db2.gz BCPYMHZZMHWUOZ-IUCAKERBSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@H](C)[N@H+]1CC[C@H]([NH3+])C1 252931148 344919545 /nfs/dbraw/zinc/91/95/45/344919545.db2.gz BCPYMHZZMHWUOZ-IUCAKERBSA-N 2 1 152.241 0.431 10 30 ACEEMP C#C[C@H](C)[N@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1C 252935934 344919891 /nfs/dbraw/zinc/91/98/91/344919891.db2.gz FSSJFFKQCOABOC-NAKRPEOUSA-N 2 1 178.279 0.548 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@H]([NH3+])C[C@H]1C 252934530 344919931 /nfs/dbraw/zinc/91/99/31/344919931.db2.gz DUETUWBSVZTXES-AEJSXWLSSA-N 2 1 166.268 0.820 10 30 ACEEMP C#C[C@@H](C)[N@H+]1CCC[C@H](C[NH3+])C1 252935812 344919939 /nfs/dbraw/zinc/91/99/39/344919939.db2.gz FQYLDLXIUNCQIS-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@H]([NH3+])C[C@@H]1C 252934531 344920102 /nfs/dbraw/zinc/92/01/02/344920102.db2.gz DUETUWBSVZTXES-GUBZILKMSA-N 2 1 166.268 0.820 10 30 ACEEMP C#C[C@H](C)[N@H+]1CCC[C@H](C[NH3+])C1 252935814 344920152 /nfs/dbraw/zinc/92/01/52/344920152.db2.gz FQYLDLXIUNCQIS-VHSXEESVSA-N 2 1 166.268 0.679 10 30 ACEEMP C#C[C@H](C)[N@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@H]1C 252935935 344920194 /nfs/dbraw/zinc/92/01/94/344920194.db2.gz FSSJFFKQCOABOC-VLEAKVRGSA-N 2 1 178.279 0.548 10 30 ACEEMP C#C[C@@H](C)[N@H+]1CC[C@H](C[NH3+])C1 252942691 344920589 /nfs/dbraw/zinc/92/05/89/344920589.db2.gz JZNGSBAKRRABIZ-RKDXNWHRSA-N 2 1 152.241 0.289 10 30 ACEEMP 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C=C[C@H](C)[N@@H+]1CC[C@H]([NH3+])[C@H]1C 306346502 345220258 /nfs/dbraw/zinc/22/02/58/345220258.db2.gz PPUSDVDQSVSJIH-YIZRAAEISA-N 2 1 154.257 0.982 10 30 ACEEMP C=C[C@H](C)[N@H+]1CC[C@H]([NH3+])[C@H]1C 306346502 345220262 /nfs/dbraw/zinc/22/02/62/345220262.db2.gz PPUSDVDQSVSJIH-YIZRAAEISA-N 2 1 154.257 0.982 10 30 ACEEMP C=C(C)C[N@H+]1CC[C@@H]([NH3+])[C@@H]1C 306351996 345224944 /nfs/dbraw/zinc/22/49/44/345224944.db2.gz YTRDQJKARGCPLL-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@@H+]1CC[C@@H]([NH3+])[C@@H]1C 306351996 345224946 /nfs/dbraw/zinc/22/49/46/345224946.db2.gz YTRDQJKARGCPLL-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@H+]1CC[C@@H]([NH3+])[C@H]1C 306351998 345224987 /nfs/dbraw/zinc/22/49/87/345224987.db2.gz YTRDQJKARGCPLL-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@@H+]1CC[C@@H]([NH3+])[C@H]1C 306351998 345224988 /nfs/dbraw/zinc/22/49/88/345224988.db2.gz YTRDQJKARGCPLL-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP 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306392825 345255981 /nfs/dbraw/zinc/25/59/81/345255981.db2.gz JGVUDPHNJSGWMF-WDEREUQCSA-N 2 1 178.279 0.680 10 30 ACEEMP C#CC[N@@H+]1C[C@H]2CCC[C@@]2(C[NH3+])C1 306392822 345256036 /nfs/dbraw/zinc/25/60/36/345256036.db2.gz JGVUDPHNJSGWMF-GHMZBOCLSA-N 2 1 178.279 0.680 10 30 ACEEMP C#CC[N@@H+]1C[C@H](C)[C@@](C)(C[NH3+])C1 306415349 345273718 /nfs/dbraw/zinc/27/37/18/345273718.db2.gz VFACOUJPMQDATE-UWVGGRQHSA-N 2 1 166.268 0.536 10 30 ACEEMP C#CC[N@@H+]1C[C@@H](C)[C@](C)(C[NH3+])C1 306415348 345273798 /nfs/dbraw/zinc/27/37/98/345273798.db2.gz VFACOUJPMQDATE-NXEZZACHSA-N 2 1 166.268 0.536 10 30 ACEEMP C#CC[N@@H+]1C[C@H](C)[C@](C)(C[NH3+])C1 306415351 345273872 /nfs/dbraw/zinc/27/38/72/345273872.db2.gz VFACOUJPMQDATE-VHSXEESVSA-N 2 1 166.268 0.536 10 30 ACEEMP C#CC[N@@H+]1C[C@@H](C)[C@@](C)(C[NH3+])C1 306415352 345274037 /nfs/dbraw/zinc/27/40/37/345274037.db2.gz VFACOUJPMQDATE-ZJUUUORDSA-N 2 1 166.268 0.536 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@H]([NH3+])[C@@H]1C 306458902 345318056 /nfs/dbraw/zinc/31/80/56/345318056.db2.gz FXPIFKKCFWSMLP-DTWKUNHWSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[N@@H+]1CC[C@]2(CC[NH2+]C2)C1 306452096 345312605 /nfs/dbraw/zinc/31/26/05/345312605.db2.gz FEOQIUXFKZCUBU-JTQLQIEISA-N 2 1 164.252 0.305 10 30 ACEEMP C#CC[N@H+]1CC[C@]2(CC[NH2+]C2)C1 306452096 345312606 /nfs/dbraw/zinc/31/26/06/345312606.db2.gz FEOQIUXFKZCUBU-JTQLQIEISA-N 2 1 164.252 0.305 10 30 ACEEMP C#CC[N@@H+]1CC[C@@]2(CC[NH2+]C2)C1 306452097 345312737 /nfs/dbraw/zinc/31/27/37/345312737.db2.gz FEOQIUXFKZCUBU-SNVBAGLBSA-N 2 1 164.252 0.305 10 30 ACEEMP C#CC[N@H+]1CC[C@@]2(CC[NH2+]C2)C1 306452097 345312739 /nfs/dbraw/zinc/31/27/39/345312739.db2.gz FEOQIUXFKZCUBU-SNVBAGLBSA-N 2 1 164.252 0.305 10 30 ACEEMP C#CCC[N@H+]1CC[C@H]([NH3+])[C@H]1C 306458897 345318021 /nfs/dbraw/zinc/31/80/21/345318021.db2.gz FXPIFKKCFWSMLP-BDAKNGLRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@@H+]1CC[C@H]([NH3+])[C@H]1C 306458897 345318023 /nfs/dbraw/zinc/31/80/23/345318023.db2.gz FXPIFKKCFWSMLP-BDAKNGLRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@H+]1CC[C@@H]([NH3+])[C@@H]1C 306458902 345318054 /nfs/dbraw/zinc/31/80/54/345318054.db2.gz FXPIFKKCFWSMLP-DTWKUNHWSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@H+]1CC[C@@H]([NH3+])[C@H]1C 306458909 345318135 /nfs/dbraw/zinc/31/81/35/345318135.db2.gz FXPIFKKCFWSMLP-RKDXNWHRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@H]([NH3+])[C@H]1C 306458909 345318136 /nfs/dbraw/zinc/31/81/36/345318136.db2.gz FXPIFKKCFWSMLP-RKDXNWHRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@H+]1CC[C@H]([NH3+])[C@@H]1C 306458906 345318174 /nfs/dbraw/zinc/31/81/74/345318174.db2.gz FXPIFKKCFWSMLP-IUCAKERBSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@@H+]1CC[C@H]([NH3+])[C@@H]1C 306458906 345318176 /nfs/dbraw/zinc/31/81/76/345318176.db2.gz FXPIFKKCFWSMLP-IUCAKERBSA-N 2 1 152.241 0.431 10 30 ACEEMP CC#CC[NH2+][C@H](C)[C@@H](C)[NH3+] 306482855 345351124 /nfs/dbraw/zinc/35/11/24/345351124.db2.gz OGZYRPKLIRLPMC-HTQZYQBOSA-N 2 1 140.230 0.335 10 30 ACEEMP CC#CC[NH2+][C@@H](C)[C@H](C)[NH3+] 306482862 345351146 /nfs/dbraw/zinc/35/11/46/345351146.db2.gz OGZYRPKLIRLPMC-YUMQZZPRSA-N 2 1 140.230 0.335 10 30 ACEEMP CC#CC[NH2+][C@@H](C)[C@@H](C)[NH3+] 306482859 345351293 /nfs/dbraw/zinc/35/12/93/345351293.db2.gz OGZYRPKLIRLPMC-SFYZADRCSA-N 2 1 140.230 0.335 10 30 ACEEMP CC#CC[NH2+][C@H](C)[C@H](C)[NH3+] 306482857 345351447 /nfs/dbraw/zinc/35/14/47/345351447.db2.gz OGZYRPKLIRLPMC-JGVFFNPUSA-N 2 1 140.230 0.335 10 30 ACEEMP CC#CC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306489304 345360497 /nfs/dbraw/zinc/36/04/97/345360497.db2.gz WOWLQENYVUFMIQ-GHMZBOCLSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306489304 345360498 /nfs/dbraw/zinc/36/04/98/345360498.db2.gz WOWLQENYVUFMIQ-GHMZBOCLSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 306489305 345360899 /nfs/dbraw/zinc/36/08/99/345360899.db2.gz WOWLQENYVUFMIQ-MNOVXSKESA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 306489307 345360629 /nfs/dbraw/zinc/36/06/29/345360629.db2.gz WOWLQENYVUFMIQ-WDEREUQCSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 306489307 345360630 /nfs/dbraw/zinc/36/06/30/345360630.db2.gz WOWLQENYVUFMIQ-WDEREUQCSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 306489306 345360884 /nfs/dbraw/zinc/36/08/84/345360884.db2.gz WOWLQENYVUFMIQ-QWRGUYRKSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 306489306 345360886 /nfs/dbraw/zinc/36/08/86/345360886.db2.gz WOWLQENYVUFMIQ-QWRGUYRKSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 306489305 345360901 /nfs/dbraw/zinc/36/09/01/345360901.db2.gz WOWLQENYVUFMIQ-MNOVXSKESA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[NH2+]CC(C)(C)[NH3+] 306507085 345380145 /nfs/dbraw/zinc/38/01/45/345380145.db2.gz WXKIKYQFBJBLJL-UHFFFAOYSA-N 2 1 140.230 0.337 10 30 ACEEMP C#CC[NH2+]CC1([NH3+])CCC1 306541567 345415376 /nfs/dbraw/zinc/41/53/76/345415376.db2.gz PWXRQWXQHRSTLQ-UHFFFAOYSA-N 2 1 138.214 0.091 10 30 ACEEMP CC(=[NH2+])NCC1=CC[N@@H+](C)CC1 306547061 345421383 /nfs/dbraw/zinc/42/13/83/345421383.db2.gz FKGYRDICABRDPX-UHFFFAOYSA-N 2 1 167.256 0.625 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@@H]([NH3+])[C@@H]1C 306598135 345474365 /nfs/dbraw/zinc/47/43/65/345474365.db2.gz PAUITFBBCAKTTQ-VHSXEESVSA-N 2 1 166.268 0.821 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@H]([NH3+])[C@@H]1C 306598134 345474381 /nfs/dbraw/zinc/47/43/81/345474381.db2.gz PAUITFBBCAKTTQ-UWVGGRQHSA-N 2 1 166.268 0.821 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@@H]([NH3+])[C@H]1C 306598133 345474419 /nfs/dbraw/zinc/47/44/19/345474419.db2.gz PAUITFBBCAKTTQ-NXEZZACHSA-N 2 1 166.268 0.821 10 30 ACEEMP C#CCC[N@@H+]1CCC[C@H]([NH3+])[C@H]1C 306598136 345474500 /nfs/dbraw/zinc/47/45/00/345474500.db2.gz PAUITFBBCAKTTQ-ZJUUUORDSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CCC[NH+]1CC2=C(C[NH2+]C2)C1 306608734 345482851 /nfs/dbraw/zinc/48/28/51/345482851.db2.gz WXUNSJGQRVUFJU-UHFFFAOYSA-N 2 1 176.263 0.615 10 30 ACEEMP C#CC[N@@H+]1CC[C@@]2(CCC[C@@H]2[NH3+])C1 306618474 345491595 /nfs/dbraw/zinc/49/15/95/345491595.db2.gz SOUXNTNEPSUSJO-QWRGUYRKSA-N 2 1 178.279 0.823 10 30 ACEEMP C#CC[N@@H+]1CC[C@@]2(CCC[C@H]2[NH3+])C1 306618473 345491782 /nfs/dbraw/zinc/49/17/82/345491782.db2.gz SOUXNTNEPSUSJO-MNOVXSKESA-N 2 1 178.279 0.823 10 30 ACEEMP C#CC[N@@H+]1CC[C@]2(CCC[C@@H]2[NH3+])C1 306618475 345491790 /nfs/dbraw/zinc/49/17/90/345491790.db2.gz SOUXNTNEPSUSJO-WDEREUQCSA-N 2 1 178.279 0.823 10 30 ACEEMP C#CC[N@@H+]1CC[C@]2(CCC[C@H]2[NH3+])C1 306618472 345491852 /nfs/dbraw/zinc/49/18/52/345491852.db2.gz SOUXNTNEPSUSJO-GHMZBOCLSA-N 2 1 178.279 0.823 10 30 ACEEMP C#C[C@@H]([NH3+])Cn1c[nH+]c(C)c1C 306625291 345497005 /nfs/dbraw/zinc/49/70/05/345497005.db2.gz GPOJOQKHTBBVMI-SECBINFHSA-N 2 1 163.224 0.460 10 30 ACEEMP C#C[C@H]([NH3+])Cn1c[nH+]c(C)c1C 306625293 345497046 /nfs/dbraw/zinc/49/70/46/345497046.db2.gz GPOJOQKHTBBVMI-VIFPVBQESA-N 2 1 163.224 0.460 10 30 ACEEMP C#CCC[N@@H+]1CC[NH2+]C[C@H](C)C1 306627567 345499148 /nfs/dbraw/zinc/49/91/48/345499148.db2.gz IVWAEXLGGDZGFX-JTQLQIEISA-N 2 1 166.268 0.551 10 30 ACEEMP C#CCC[N@@H+]1CC[NH2+]C[C@@H](C)C1 306627569 345499250 /nfs/dbraw/zinc/49/92/50/345499250.db2.gz IVWAEXLGGDZGFX-SNVBAGLBSA-N 2 1 166.268 0.551 10 30 ACEEMP C=CC[NH+]1CC(C[NH3+])C1 306655460 345521026 /nfs/dbraw/zinc/52/10/26/345521026.db2.gz IJVQBJPTYIJTOQ-UHFFFAOYSA-N 2 1 126.203 0.063 10 30 ACEEMP C#C[C@H](C)[N@@H+](C)C1CC([NH3+])C1 306671735 345533057 /nfs/dbraw/zinc/53/30/57/345533057.db2.gz ZHDQIODXHKKPJW-UEJVZZJDSA-N 2 1 152.241 0.430 10 30 ACEEMP C#C[C@@H](C)[N@@H+](C)C1CC([NH3+])C1 306671734 345533121 /nfs/dbraw/zinc/53/31/21/345533121.db2.gz ZHDQIODXHKKPJW-AFPNSQJFSA-N 2 1 152.241 0.430 10 30 ACEEMP CN1CC2(CC[N@@H+](C[C@@H]3CO3)C2)C1 306685212 345546213 /nfs/dbraw/zinc/54/62/13/345546213.db2.gz IUZZMOOIAUGFGS-SECBINFHSA-N 2 1 182.267 0.023 10 30 ACEEMP CN1CC2(CC[N@@H+](C[C@H]3CO3)C2)C1 306685213 345546240 /nfs/dbraw/zinc/54/62/40/345546240.db2.gz IUZZMOOIAUGFGS-VIFPVBQESA-N 2 1 182.267 0.023 10 30 ACEEMP C#CCC[N@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 306690052 345548850 /nfs/dbraw/zinc/54/88/50/345548850.db2.gz LYAZTFPFIFJUHT-WDEREUQCSA-N 2 1 178.279 0.551 10 30 ACEEMP C#CCC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306690049 345548907 /nfs/dbraw/zinc/54/89/07/345548907.db2.gz LYAZTFPFIFJUHT-GHMZBOCLSA-N 2 1 178.279 0.551 10 30 ACEEMP C#CCC[N@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 306690050 345549039 /nfs/dbraw/zinc/54/90/39/345549039.db2.gz LYAZTFPFIFJUHT-MNOVXSKESA-N 2 1 178.279 0.551 10 30 ACEEMP C#CCC[N@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 306690051 345549073 /nfs/dbraw/zinc/54/90/73/345549073.db2.gz LYAZTFPFIFJUHT-QWRGUYRKSA-N 2 1 178.279 0.551 10 30 ACEEMP Cc1[nH+]cc(C#CCCC[NH3+])n1C 306735647 345583454 /nfs/dbraw/zinc/58/34/54/345583454.db2.gz WIUNWFDNTCWOMZ-UHFFFAOYSA-N 2 1 177.251 0.819 10 30 ACEEMP N#Cc1cccc([C@@H]([NH3+])CC[NH3+])c1O 306743339 345587681 /nfs/dbraw/zinc/58/76/81/345587681.db2.gz XAQRLAYUKJUDSS-VIFPVBQESA-N 2 1 191.234 0.612 10 30 ACEEMP CC#CC[N@@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 306755231 345593239 /nfs/dbraw/zinc/59/32/39/345593239.db2.gz LBBKMSLMTOLJQQ-WDEREUQCSA-N 2 1 178.279 0.694 10 30 ACEEMP CC#CC[N@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 306755231 345593240 /nfs/dbraw/zinc/59/32/40/345593240.db2.gz LBBKMSLMTOLJQQ-WDEREUQCSA-N 2 1 178.279 0.694 10 30 ACEEMP CC#CC[N@@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 306755229 345593255 /nfs/dbraw/zinc/59/32/55/345593255.db2.gz LBBKMSLMTOLJQQ-MNOVXSKESA-N 2 1 178.279 0.694 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 306755229 345593256 /nfs/dbraw/zinc/59/32/56/345593256.db2.gz LBBKMSLMTOLJQQ-MNOVXSKESA-N 2 1 178.279 0.694 10 30 ACEEMP CC#CC[N@@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 306755228 345593270 /nfs/dbraw/zinc/59/32/70/345593270.db2.gz LBBKMSLMTOLJQQ-GHMZBOCLSA-N 2 1 178.279 0.694 10 30 ACEEMP CC#CC[N@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 306755228 345593272 /nfs/dbraw/zinc/59/32/72/345593272.db2.gz LBBKMSLMTOLJQQ-GHMZBOCLSA-N 2 1 178.279 0.694 10 30 ACEEMP CC#CC[N@@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 306755230 345593287 /nfs/dbraw/zinc/59/32/87/345593287.db2.gz LBBKMSLMTOLJQQ-QWRGUYRKSA-N 2 1 178.279 0.694 10 30 ACEEMP CC#CC[N@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 306755230 345593289 /nfs/dbraw/zinc/59/32/89/345593289.db2.gz LBBKMSLMTOLJQQ-QWRGUYRKSA-N 2 1 178.279 0.694 10 30 ACEEMP C#CC[N@@H+]1CC[C@](C)(C[NH3+])C1 306785714 345613201 /nfs/dbraw/zinc/61/32/01/345613201.db2.gz KAVBURXRZPEUNN-SECBINFHSA-N 2 1 152.241 0.290 10 30 ACEEMP C=C1CC[NH+](C[C@@H]2COC[C@@H]2[NH3+])CC1 306791241 345617463 /nfs/dbraw/zinc/61/74/63/345617463.db2.gz WXSDCKUUKIMTAK-MNOVXSKESA-N 2 1 196.294 0.612 10 30 ACEEMP C=C1CC[NH+](C[C@H]2COC[C@@H]2[NH3+])CC1 306791242 345617534 /nfs/dbraw/zinc/61/75/34/345617534.db2.gz WXSDCKUUKIMTAK-QWRGUYRKSA-N 2 1 196.294 0.612 10 30 ACEEMP C=C1CC[NH+](C[C@@H]2COC[C@H]2[NH3+])CC1 306791240 345617588 /nfs/dbraw/zinc/61/75/88/345617588.db2.gz WXSDCKUUKIMTAK-GHMZBOCLSA-N 2 1 196.294 0.612 10 30 ACEEMP C=C1CC[NH+](C[C@H]2COC[C@H]2[NH3+])CC1 306791243 345617635 /nfs/dbraw/zinc/61/76/35/345617635.db2.gz WXSDCKUUKIMTAK-WDEREUQCSA-N 2 1 196.294 0.612 10 30 ACEEMP C#C[C@H](C)[NH2+]CC(C)(C)[NH3+] 306792071 345617878 /nfs/dbraw/zinc/61/78/78/345617878.db2.gz ZWPSPFHJADMREY-ZETCQYMHSA-N 2 1 140.230 0.335 10 30 ACEEMP C#C[C@@H](C)[NH2+]CC(C)(C)[NH3+] 306792070 345617936 /nfs/dbraw/zinc/61/79/36/345617936.db2.gz ZWPSPFHJADMREY-SSDOTTSWSA-N 2 1 140.230 0.335 10 30 ACEEMP CC#CCC[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306804981 345625754 /nfs/dbraw/zinc/62/57/54/345625754.db2.gz ZFFIOINYFYYTHX-ZACCUICWSA-N 2 1 178.279 0.679 10 30 ACEEMP N#Cc1cccc([C@H]([NH3+])CC[NH3+])c1O 306825059 345639540 /nfs/dbraw/zinc/63/95/40/345639540.db2.gz XAQRLAYUKJUDSS-SECBINFHSA-N 2 1 191.234 0.612 10 30 ACEEMP C=CC[N@H+]1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 306854584 345659240 /nfs/dbraw/zinc/65/92/40/345659240.db2.gz UXZKAALZBOEGCM-IVZWLZJFSA-N 2 1 166.268 0.842 10 30 ACEEMP C=CC[N@H+]1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 306854583 345659344 /nfs/dbraw/zinc/65/93/44/345659344.db2.gz UXZKAALZBOEGCM-AEJSXWLSSA-N 2 1 166.268 0.842 10 30 ACEEMP CC#CC[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306873474 345671553 /nfs/dbraw/zinc/67/15/53/345671553.db2.gz XRQAESUCZMSIRG-ULKQDVFKSA-N 2 1 164.252 0.289 10 30 ACEEMP CC#CC[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306873474 345671558 /nfs/dbraw/zinc/67/15/58/345671558.db2.gz XRQAESUCZMSIRG-ULKQDVFKSA-N 2 1 164.252 0.289 10 30 ACEEMP C#CCC[NH2+][C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 306876434 345673653 /nfs/dbraw/zinc/67/36/53/345673653.db2.gz BNLJEWLZLIJDKV-RNWYCLNJSA-N 2 1 190.290 0.596 10 30 ACEEMP C#CCC[NH2+][C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 306876433 345673813 /nfs/dbraw/zinc/67/38/13/345673813.db2.gz BNLJEWLZLIJDKV-NGDQXYMTSA-N 2 1 190.290 0.596 10 30 ACEEMP C#CCC[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 306876430 345673829 /nfs/dbraw/zinc/67/38/29/345673829.db2.gz BNLJEWLZLIJDKV-KKJSVHSVSA-N 2 1 190.290 0.596 10 30 ACEEMP N#C[C@]1([NH3+])CC[C@@H]2C[NH2+]C[C@H]2C1 306898812 345690733 /nfs/dbraw/zinc/69/07/33/345690733.db2.gz YENXCVJEEFOJBD-HLTSFMKQSA-N 2 1 165.240 0.227 10 30 ACEEMP N#C[C@]1([NH3+])CC[C@H]2C[NH2+]C[C@H]2C1 306898814 345690782 /nfs/dbraw/zinc/69/07/82/345690782.db2.gz YENXCVJEEFOJBD-YIZRAAEISA-N 2 1 165.240 0.227 10 30 ACEEMP N#C[C@]1([NH3+])CC[C@@H]2C[NH2+]C[C@@H]2C1 306898813 345690879 /nfs/dbraw/zinc/69/08/79/345690879.db2.gz YENXCVJEEFOJBD-VGMNWLOBSA-N 2 1 165.240 0.227 10 30 ACEEMP N#C[C@]1([NH3+])CC[C@H]2C[NH2+]C[C@@H]2C1 306898811 345690987 /nfs/dbraw/zinc/69/09/87/345690987.db2.gz YENXCVJEEFOJBD-CIUDSAMLSA-N 2 1 165.240 0.227 10 30 ACEEMP C#C[C@@H]([NH3+])Cn1cc[nH+]c1C 306905261 345693794 /nfs/dbraw/zinc/69/37/94/345693794.db2.gz WUMQDPLHMUYFSO-MRVPVSSYSA-N 2 1 149.197 0.152 10 30 ACEEMP C#C[C@H]([NH3+])Cn1cc[nH+]c1C 306905262 345693833 /nfs/dbraw/zinc/69/38/33/345693833.db2.gz WUMQDPLHMUYFSO-QMMMGPOBSA-N 2 1 149.197 0.152 10 30 ACEEMP C=C[C@@H]([NH3+])Cn1cc[nH+]c1C 306968284 345724837 /nfs/dbraw/zinc/72/48/37/345724837.db2.gz HONDAYPDRCYLRH-MRVPVSSYSA-N 2 1 151.213 0.705 10 30 ACEEMP C=C[C@H]([NH3+])Cn1cc[nH+]c1C 306968285 345724980 /nfs/dbraw/zinc/72/49/80/345724980.db2.gz HONDAYPDRCYLRH-QMMMGPOBSA-N 2 1 151.213 0.705 10 30 ACEEMP C#CC[NH2+][C@@]1(C[NH3+])CC[C@@H]1C 306975613 345728782 /nfs/dbraw/zinc/72/87/82/345728782.db2.gz ZQHZNJOPBSBERQ-DTWKUNHWSA-N 2 1 152.241 0.337 10 30 ACEEMP C#CC[NH2+][C@@]1(C[NH3+])CC[C@H]1C 306975615 345729051 /nfs/dbraw/zinc/72/90/51/345729051.db2.gz ZQHZNJOPBSBERQ-RKDXNWHRSA-N 2 1 152.241 0.337 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])CC[C@@H]1C 306975614 345729139 /nfs/dbraw/zinc/72/91/39/345729139.db2.gz ZQHZNJOPBSBERQ-IUCAKERBSA-N 2 1 152.241 0.337 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])CC[C@H]1C 306975612 345729150 /nfs/dbraw/zinc/72/91/50/345729150.db2.gz ZQHZNJOPBSBERQ-BDAKNGLRSA-N 2 1 152.241 0.337 10 30 ACEEMP CC#CC[N@@H+]1CC[C@@]2(CC[NH2+]C2)C1 307014782 345753718 /nfs/dbraw/zinc/75/37/18/345753718.db2.gz NAJUFZHVPFENPA-LLVKDONJSA-N 2 1 178.279 0.695 10 30 ACEEMP CC#CC[N@H+]1CC[C@@]2(CC[NH2+]C2)C1 307014782 345753719 /nfs/dbraw/zinc/75/37/19/345753719.db2.gz NAJUFZHVPFENPA-LLVKDONJSA-N 2 1 178.279 0.695 10 30 ACEEMP CC#CC[N@@H+]1CC[C@]2(CC[NH2+]C2)C1 307014783 345753781 /nfs/dbraw/zinc/75/37/81/345753781.db2.gz NAJUFZHVPFENPA-NSHDSACASA-N 2 1 178.279 0.695 10 30 ACEEMP CC#CC[N@H+]1CC[C@]2(CC[NH2+]C2)C1 307014783 345753782 /nfs/dbraw/zinc/75/37/82/345753782.db2.gz NAJUFZHVPFENPA-NSHDSACASA-N 2 1 178.279 0.695 10 30 ACEEMP C=C(C)C[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307016086 345754619 /nfs/dbraw/zinc/75/46/19/345754619.db2.gz QUOXQPLGEIRWKG-ULKQDVFKSA-N 2 1 166.268 0.842 10 30 ACEEMP N#Cc1ccccc1[C@H]([NH3+])CC[NH3+] 307018467 345756371 /nfs/dbraw/zinc/75/63/71/345756371.db2.gz TZFVUUUDYVPBRA-SNVBAGLBSA-N 2 1 175.235 0.907 10 30 ACEEMP CC#CC[N@H+]1CC[C@](C)(C[NH3+])C1 307019219 345756812 /nfs/dbraw/zinc/75/68/12/345756812.db2.gz XZGDOSBASDHPOD-SNVBAGLBSA-N 2 1 166.268 0.680 10 30 ACEEMP CC#CC[N@H+]1CC[C@@](C)(C[NH3+])C1 307019209 345756874 /nfs/dbraw/zinc/75/68/74/345756874.db2.gz XZGDOSBASDHPOD-JTQLQIEISA-N 2 1 166.268 0.680 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 307061029 345786432 /nfs/dbraw/zinc/78/64/32/345786432.db2.gz KNWWJDHQTSBVCU-GARJFASQSA-N 2 1 178.279 0.692 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 307061029 345786435 /nfs/dbraw/zinc/78/64/35/345786435.db2.gz KNWWJDHQTSBVCU-GARJFASQSA-N 2 1 178.279 0.692 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 307061027 345786475 /nfs/dbraw/zinc/78/64/75/345786475.db2.gz KNWWJDHQTSBVCU-AXFHLTTASA-N 2 1 178.279 0.692 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 307061027 345786478 /nfs/dbraw/zinc/78/64/78/345786478.db2.gz KNWWJDHQTSBVCU-AXFHLTTASA-N 2 1 178.279 0.692 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 307061030 345786541 /nfs/dbraw/zinc/78/65/41/345786541.db2.gz KNWWJDHQTSBVCU-HBNTYKKESA-N 2 1 178.279 0.692 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 307061030 345786542 /nfs/dbraw/zinc/78/65/42/345786542.db2.gz KNWWJDHQTSBVCU-HBNTYKKESA-N 2 1 178.279 0.692 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 307061028 345786598 /nfs/dbraw/zinc/78/65/98/345786598.db2.gz KNWWJDHQTSBVCU-DCAQKATOSA-N 2 1 178.279 0.692 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 307061028 345786600 /nfs/dbraw/zinc/78/66/00/345786600.db2.gz KNWWJDHQTSBVCU-DCAQKATOSA-N 2 1 178.279 0.692 10 30 ACEEMP C=CC[NH2+][C@H]1CC[C@@H](C)NC1 307065468 345788763 /nfs/dbraw/zinc/78/87/63/345788763.db2.gz REIVZDYEDBQVSD-BDAKNGLRSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CC[NH2+][C@@H]1CC[C@@H](C)NC1 307065473 345788782 /nfs/dbraw/zinc/78/87/82/345788782.db2.gz REIVZDYEDBQVSD-RKDXNWHRSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CC[NH2+][C@H]1CC[C@H](C)NC1 307065471 345788871 /nfs/dbraw/zinc/78/88/71/345788871.db2.gz REIVZDYEDBQVSD-IUCAKERBSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CC[NH2+][C@@H]1CC[C@H](C)NC1 307065470 345788972 /nfs/dbraw/zinc/78/89/72/345788972.db2.gz REIVZDYEDBQVSD-DTWKUNHWSA-N 2 1 154.257 0.903 10 30 ACEEMP C#CCn1c[nH+]cc1[C@@H](C)C[NH3+] 307141708 345834910 /nfs/dbraw/zinc/83/49/10/345834910.db2.gz DKDSUGQGPVAABP-QMMMGPOBSA-N 2 1 163.224 0.579 10 30 ACEEMP C#CCn1c[nH+]cc1[C@H](C)C[NH3+] 307141706 345835286 /nfs/dbraw/zinc/83/52/86/345835286.db2.gz DKDSUGQGPVAABP-MRVPVSSYSA-N 2 1 163.224 0.579 10 30 ACEEMP C#CC[N@H+]1CCC2(CC[NH2+]CC2)C1 307143897 345836859 /nfs/dbraw/zinc/83/68/59/345836859.db2.gz HIKZSOLPFKGPKQ-UHFFFAOYSA-N 2 1 178.279 0.695 10 30 ACEEMP C#CCC[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307177818 345867983 /nfs/dbraw/zinc/86/79/83/345867983.db2.gz XIQBREMMHRVDBF-ULKQDVFKSA-N 2 1 164.252 0.289 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 307198255 345883511 /nfs/dbraw/zinc/88/35/11/345883511.db2.gz UXZKAALZBOEGCM-GUBZILKMSA-N 2 1 166.268 0.842 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 307198256 345883864 /nfs/dbraw/zinc/88/38/64/345883864.db2.gz UXZKAALZBOEGCM-LPEHRKFASA-N 2 1 166.268 0.842 10 30 ACEEMP CC#CC[N@H+](C)C1CC([NH3+])C1 307221447 345900980 /nfs/dbraw/zinc/90/09/80/345900980.db2.gz IUJTUXGJTZZCMN-UHFFFAOYSA-N 2 1 152.241 0.431 10 30 ACEEMP CC#CC[N@@H+](C)C1CC([NH3+])C1 307221447 345900982 /nfs/dbraw/zinc/90/09/82/345900982.db2.gz IUJTUXGJTZZCMN-UHFFFAOYSA-N 2 1 152.241 0.431 10 30 ACEEMP C=C[C@H](C)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307234000 345911094 /nfs/dbraw/zinc/91/10/94/345911094.db2.gz CTPXBLKHORIRND-IZJGZUANSA-N 2 1 166.268 0.840 10 30 ACEEMP C=C[C@@H](C)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307233997 345911254 /nfs/dbraw/zinc/91/12/54/345911254.db2.gz CTPXBLKHORIRND-HNJRMYHASA-N 2 1 166.268 0.840 10 30 ACEEMP C=C[C@@H](C)[N@@H+](C)C1CC([NH3+])C1 307253220 345924638 /nfs/dbraw/zinc/92/46/38/345924638.db2.gz UVHNOPHFGHZDPS-AFPNSQJFSA-N 2 1 154.257 0.982 10 30 ACEEMP C=C[C@H](C)[N@@H+](C)C1CC([NH3+])C1 307253221 345924707 /nfs/dbraw/zinc/92/47/07/345924707.db2.gz UVHNOPHFGHZDPS-UEJVZZJDSA-N 2 1 154.257 0.982 10 30 ACEEMP C#CC[N@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 307257522 345928564 /nfs/dbraw/zinc/92/85/64/345928564.db2.gz BGHOHELHXLGZNE-VHSXEESVSA-N 2 1 164.252 0.303 10 30 ACEEMP C#CC[N@@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 307257524 345928628 /nfs/dbraw/zinc/92/86/28/345928628.db2.gz BGHOHELHXLGZNE-ZJUUUORDSA-N 2 1 164.252 0.303 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 307257524 345928630 /nfs/dbraw/zinc/92/86/30/345928630.db2.gz BGHOHELHXLGZNE-ZJUUUORDSA-N 2 1 164.252 0.303 10 30 ACEEMP C#CC[N@@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 307257519 345928637 /nfs/dbraw/zinc/92/86/37/345928637.db2.gz BGHOHELHXLGZNE-NXEZZACHSA-N 2 1 164.252 0.303 10 30 ACEEMP C#CC[N@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 307257519 345928639 /nfs/dbraw/zinc/92/86/39/345928639.db2.gz BGHOHELHXLGZNE-NXEZZACHSA-N 2 1 164.252 0.303 10 30 ACEEMP C#CC[N@@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 307257521 345928692 /nfs/dbraw/zinc/92/86/92/345928692.db2.gz BGHOHELHXLGZNE-UWVGGRQHSA-N 2 1 164.252 0.303 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 307257521 345928694 /nfs/dbraw/zinc/92/86/94/345928694.db2.gz BGHOHELHXLGZNE-UWVGGRQHSA-N 2 1 164.252 0.303 10 30 ACEEMP C#CCC[N@H+]1CC[C@]2(CC[NH2+]C2)C1 307317713 345967210 /nfs/dbraw/zinc/96/72/10/345967210.db2.gz PADGTXIRQODBIE-NSHDSACASA-N 2 1 178.279 0.695 10 30 ACEEMP C#CCC[N@H+]1CC[C@@]2(CC[NH2+]C2)C1 307317712 345967277 /nfs/dbraw/zinc/96/72/77/345967277.db2.gz PADGTXIRQODBIE-LLVKDONJSA-N 2 1 178.279 0.695 10 30 ACEEMP C=C(C[NH3+])C[NH+]1CC(C)(C)C1 307339548 345980957 /nfs/dbraw/zinc/98/09/57/345980957.db2.gz RPCCNSXNSDRVHV-UHFFFAOYSA-N 2 1 154.257 0.843 10 30 ACEEMP C=C(C[NH3+])C[NH+]1CCC1 307356788 345991658 /nfs/dbraw/zinc/99/16/58/345991658.db2.gz ZXRMJJGPBFZMDH-UHFFFAOYSA-N 2 1 126.203 0.207 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@H]2C[C@H]2C1 307359874 345994107 /nfs/dbraw/zinc/99/41/07/345994107.db2.gz DVZFDJPGXYTFDN-DTORHVGOSA-N 2 1 152.241 0.453 10 30 ACEEMP C#CC[N@@H+]1CC[C@@]2(CCC[NH2+]C2)C1 307367358 345998505 /nfs/dbraw/zinc/99/85/05/345998505.db2.gz MDCXIACMHITZGW-LLVKDONJSA-N 2 1 178.279 0.695 10 30 ACEEMP C#CC[N@H+]1CC[C@@]2(CCC[NH2+]C2)C1 307367358 345998508 /nfs/dbraw/zinc/99/85/08/345998508.db2.gz MDCXIACMHITZGW-LLVKDONJSA-N 2 1 178.279 0.695 10 30 ACEEMP C#CC[N@@H+]1CC[C@]2(CCC[NH2+]C2)C1 307367359 345998653 /nfs/dbraw/zinc/99/86/53/345998653.db2.gz MDCXIACMHITZGW-NSHDSACASA-N 2 1 178.279 0.695 10 30 ACEEMP C#CC[N@H+]1CC[C@]2(CCC[NH2+]C2)C1 307367359 345998655 /nfs/dbraw/zinc/99/86/55/345998655.db2.gz MDCXIACMHITZGW-NSHDSACASA-N 2 1 178.279 0.695 10 30 ACEEMP C=C(C)C[NH+]1CC2=C(C[NH2+]C2)C1 307370006 346000472 /nfs/dbraw/zinc/00/04/72/346000472.db2.gz PBBOCXWNIZCWNZ-UHFFFAOYSA-N 2 1 164.252 0.778 10 30 ACEEMP C[N@H+]1CC[C@]2(CC[NH+](C[C@@H]3CO3)C2)C1 307382611 346006824 /nfs/dbraw/zinc/00/68/24/346006824.db2.gz CAAQIWHVWXDPMR-MNOVXSKESA-N 2 1 196.294 0.413 10 30 ACEEMP C[NH+]1CC[C@]2(CC[N@H+](C[C@@H]3CO3)C2)C1 307382611 346006827 /nfs/dbraw/zinc/00/68/27/346006827.db2.gz CAAQIWHVWXDPMR-MNOVXSKESA-N 2 1 196.294 0.413 10 30 ACEEMP C[NH+]1CC[C@]2(CC[N@@H+](C[C@@H]3CO3)C2)C1 307382611 346006828 /nfs/dbraw/zinc/00/68/28/346006828.db2.gz CAAQIWHVWXDPMR-MNOVXSKESA-N 2 1 196.294 0.413 10 30 ACEEMP C[N@@H+]1CC[C@@]2(CC[NH+](C[C@@H]3CO3)C2)C1 307382610 346006861 /nfs/dbraw/zinc/00/68/61/346006861.db2.gz CAAQIWHVWXDPMR-GHMZBOCLSA-N 2 1 196.294 0.413 10 30 ACEEMP C[N@H+]1CC[C@@]2(CC[NH+](C[C@@H]3CO3)C2)C1 307382610 346006864 /nfs/dbraw/zinc/00/68/64/346006864.db2.gz CAAQIWHVWXDPMR-GHMZBOCLSA-N 2 1 196.294 0.413 10 30 ACEEMP C[NH+]1CC[C@@]2(CC[N@H+](C[C@@H]3CO3)C2)C1 307382610 346006868 /nfs/dbraw/zinc/00/68/68/346006868.db2.gz CAAQIWHVWXDPMR-GHMZBOCLSA-N 2 1 196.294 0.413 10 30 ACEEMP C[NH+]1CC[C@@]2(CC[N@@H+](C[C@@H]3CO3)C2)C1 307382610 346006869 /nfs/dbraw/zinc/00/68/69/346006869.db2.gz CAAQIWHVWXDPMR-GHMZBOCLSA-N 2 1 196.294 0.413 10 30 ACEEMP C=C1CC[NH+](CC2C[NH2+]C2)CC1 307428481 346035066 /nfs/dbraw/zinc/03/50/66/346035066.db2.gz HOGYIDFJSALJSO-UHFFFAOYSA-N 2 1 166.268 0.858 10 30 ACEEMP C#CC[N@@H+]1CC[C@H]([NH3+])C(C)(C)C1 307433493 346037554 /nfs/dbraw/zinc/03/75/54/346037554.db2.gz ZUNQWQUNRHBCDD-VIFPVBQESA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+]1CC[C@H]([NH3+])C(C)(C)C1 307433493 346037556 /nfs/dbraw/zinc/03/75/56/346037556.db2.gz ZUNQWQUNRHBCDD-VIFPVBQESA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@@H+]1CC[C@@H]([NH3+])C(C)(C)C1 307433490 346037578 /nfs/dbraw/zinc/03/75/78/346037578.db2.gz ZUNQWQUNRHBCDD-SECBINFHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]([NH3+])C(C)(C)C1 307433490 346037579 /nfs/dbraw/zinc/03/75/79/346037579.db2.gz ZUNQWQUNRHBCDD-SECBINFHSA-N 2 1 166.268 0.679 10 30 ACEEMP C#CCC[N@H+]1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 307458892 346053105 /nfs/dbraw/zinc/05/31/05/346053105.db2.gz ABSQGNFGYYUSJO-AXFHLTTASA-N 2 1 178.279 0.679 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 307458894 346053130 /nfs/dbraw/zinc/05/31/30/346053130.db2.gz ABSQGNFGYYUSJO-GARJFASQSA-N 2 1 178.279 0.679 10 30 ACEEMP C#CCC[N@H+]1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 307458896 346053221 /nfs/dbraw/zinc/05/32/21/346053221.db2.gz ABSQGNFGYYUSJO-HBNTYKKESA-N 2 1 178.279 0.679 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 307458893 346053452 /nfs/dbraw/zinc/05/34/52/346053452.db2.gz ABSQGNFGYYUSJO-DCAQKATOSA-N 2 1 178.279 0.679 10 30 ACEEMP CC#CCC[N@@H+]1CC[NH2+]C[C@@H](C)C1 307464269 346056434 /nfs/dbraw/zinc/05/64/34/346056434.db2.gz LEXHQQFNWQMPJG-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CCC[N@H+]1CC[NH2+]C[C@@H](C)C1 307464269 346056437 /nfs/dbraw/zinc/05/64/37/346056437.db2.gz LEXHQQFNWQMPJG-LLVKDONJSA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CCC[N@@H+]1CC[NH2+]C[C@H](C)C1 307464270 346056462 /nfs/dbraw/zinc/05/64/62/346056462.db2.gz LEXHQQFNWQMPJG-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP CC#CCC[N@H+]1CC[NH2+]C[C@H](C)C1 307464270 346056464 /nfs/dbraw/zinc/05/64/64/346056464.db2.gz LEXHQQFNWQMPJG-NSHDSACASA-N 2 1 180.295 0.941 10 30 ACEEMP C#C[C@H](C)[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 307467268 346058045 /nfs/dbraw/zinc/05/80/45/346058045.db2.gz PFMIELJTWTVLEA-NAKRPEOUSA-N 2 1 178.279 0.677 10 30 ACEEMP C#C[C@H](C)[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 307467271 346058112 /nfs/dbraw/zinc/05/81/12/346058112.db2.gz PFMIELJTWTVLEA-XWLWVQCSSA-N 2 1 178.279 0.677 10 30 ACEEMP C#C[C@H](C)[N@@H+]1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 307467269 346058311 /nfs/dbraw/zinc/05/83/11/346058311.db2.gz PFMIELJTWTVLEA-UKKRHICBSA-N 2 1 178.279 0.677 10 30 ACEEMP C#CC[N@H+]1C[C@H](C[NH3+])[C@@H](C)C[C@@H]1C 307486282 346069205 /nfs/dbraw/zinc/06/92/05/346069205.db2.gz BYKZYZNWRBOWSZ-DCAQKATOSA-N 2 1 180.295 0.925 10 30 ACEEMP C#CC[N@H+]1C[C@H](C[NH3+])[C@@H](C)C[C@H]1C 307486275 346069216 /nfs/dbraw/zinc/06/92/16/346069216.db2.gz BYKZYZNWRBOWSZ-AXFHLTTASA-N 2 1 180.295 0.925 10 30 ACEEMP C#CC[N@H+]1C[C@H](C[NH3+])[C@H](C)C[C@H]1C 307486288 346069366 /nfs/dbraw/zinc/06/93/66/346069366.db2.gz BYKZYZNWRBOWSZ-MXWKQRLJSA-N 2 1 180.295 0.925 10 30 ACEEMP C#CC[N@H+]1C[C@H](C[NH3+])[C@H](C)C[C@@H]1C 307486296 346069406 /nfs/dbraw/zinc/06/94/06/346069406.db2.gz BYKZYZNWRBOWSZ-VWYCJHECSA-N 2 1 180.295 0.925 10 30 ACEEMP C#CC[N@@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 307492367 346072215 /nfs/dbraw/zinc/07/22/15/346072215.db2.gz JEURNQYGEIVXLR-ZJUUUORDSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 307492367 346072216 /nfs/dbraw/zinc/07/22/16/346072216.db2.gz JEURNQYGEIVXLR-ZJUUUORDSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 307492365 346072366 /nfs/dbraw/zinc/07/23/66/346072366.db2.gz JEURNQYGEIVXLR-UWVGGRQHSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 307492365 346072371 /nfs/dbraw/zinc/07/23/71/346072371.db2.gz JEURNQYGEIVXLR-UWVGGRQHSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 307492364 346072394 /nfs/dbraw/zinc/07/23/94/346072394.db2.gz JEURNQYGEIVXLR-NXEZZACHSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 307492364 346072396 /nfs/dbraw/zinc/07/23/96/346072396.db2.gz JEURNQYGEIVXLR-NXEZZACHSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 307492366 346072424 /nfs/dbraw/zinc/07/24/24/346072424.db2.gz JEURNQYGEIVXLR-VHSXEESVSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 307492366 346072427 /nfs/dbraw/zinc/07/24/27/346072427.db2.gz JEURNQYGEIVXLR-VHSXEESVSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CCC[N@H+](C)C1CC([NH3+])C1 307495894 346074703 /nfs/dbraw/zinc/07/47/03/346074703.db2.gz IUCIKCPMUVFZOX-UHFFFAOYSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])CCC[C@@H]2C[C@@H]21 307542892 346102386 /nfs/dbraw/zinc/10/23/86/346102386.db2.gz DUDZTABSSRKIFG-VWYCJHECSA-N 2 1 178.279 0.727 10 30 ACEEMP C#CC[NH2+][C@]1(C[NH3+])CCC[C@H]2C[C@H]21 307542859 346102540 /nfs/dbraw/zinc/10/25/40/346102540.db2.gz DUDZTABSSRKIFG-AXFHLTTASA-N 2 1 178.279 0.727 10 30 ACEEMP C#C[C@@H](CC)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307547604 346104956 /nfs/dbraw/zinc/10/49/56/346104956.db2.gz SXKTTWFGJFEOLW-JDUUOCRZSA-N 2 1 178.279 0.677 10 30 ACEEMP C#C[C@H](CC)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307547603 346105103 /nfs/dbraw/zinc/10/51/03/346105103.db2.gz SXKTTWFGJFEOLW-GZBOUJLJSA-N 2 1 178.279 0.677 10 30 ACEEMP Cc1[nH+]cc(C#CCC[NH3+])n1C 307570060 346119159 /nfs/dbraw/zinc/11/91/59/346119159.db2.gz YOQYXJLPYOPCGT-UHFFFAOYSA-N 2 1 163.224 0.429 10 30 ACEEMP C=CCC[N@@H+]1CC[C@@H]([NH3+])[C@@H]1C 307583217 346128198 /nfs/dbraw/zinc/12/81/98/346128198.db2.gz XWEOYQOIOVGMAP-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CCC[N@@H+]1CC[C@H]([NH3+])[C@H]1C 307583216 346128243 /nfs/dbraw/zinc/12/82/43/346128243.db2.gz XWEOYQOIOVGMAP-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CCC[N@@H+]1CC[C@@H]([NH3+])[C@H]1C 307583219 346128277 /nfs/dbraw/zinc/12/82/77/346128277.db2.gz XWEOYQOIOVGMAP-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C#C[C@@H](CC)[N@H+]1CC[NH2+]C[C@H](C)C1 307592139 346134446 /nfs/dbraw/zinc/13/44/46/346134446.db2.gz HRXMXRVTKOXFOT-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@H](CC)[N@@H+]1CC[NH2+]C[C@H](C)C1 307592140 346134092 /nfs/dbraw/zinc/13/40/92/346134092.db2.gz HRXMXRVTKOXFOT-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@H](CC)[N@H+]1CC[NH2+]C[C@H](C)C1 307592140 346134094 /nfs/dbraw/zinc/13/40/94/346134094.db2.gz HRXMXRVTKOXFOT-WDEREUQCSA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@@H](CC)[N@@H+]1CC[NH2+]C[C@@H](C)C1 307592138 346134394 /nfs/dbraw/zinc/13/43/94/346134394.db2.gz HRXMXRVTKOXFOT-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@@H](CC)[N@H+]1CC[NH2+]C[C@@H](C)C1 307592138 346134396 /nfs/dbraw/zinc/13/43/96/346134396.db2.gz HRXMXRVTKOXFOT-MNOVXSKESA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@@H](CC)[N@@H+]1CC[NH2+]C[C@H](C)C1 307592139 346134445 /nfs/dbraw/zinc/13/44/45/346134445.db2.gz HRXMXRVTKOXFOT-QWRGUYRKSA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@H](CC)[N@@H+]1CC[NH2+]C[C@@H](C)C1 307592137 346134474 /nfs/dbraw/zinc/13/44/74/346134474.db2.gz HRXMXRVTKOXFOT-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C#C[C@H](CC)[N@H+]1CC[NH2+]C[C@@H](C)C1 307592137 346134476 /nfs/dbraw/zinc/13/44/76/346134476.db2.gz HRXMXRVTKOXFOT-GHMZBOCLSA-N 2 1 180.295 0.940 10 30 ACEEMP C=C(C)C[N@H+](C)C1CC([NH3+])C1 307593384 346134796 /nfs/dbraw/zinc/13/47/96/346134796.db2.gz IXTUPGHVPZPVFY-UHFFFAOYSA-N 2 1 154.257 0.984 10 30 ACEEMP C#C[C@@H](C)[N@@H+]1CC[NH2+]C[C@H](C)C1 307599350 346138457 /nfs/dbraw/zinc/13/84/57/346138457.db2.gz QZPFRTXAQCMCBQ-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C#C[C@@H](C)[N@H+]1CC[NH2+]C[C@H](C)C1 307599350 346138459 /nfs/dbraw/zinc/13/84/59/346138459.db2.gz QZPFRTXAQCMCBQ-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CC[NH2+]C[C@H](C)C1 307599349 346138566 /nfs/dbraw/zinc/13/85/66/346138566.db2.gz QZPFRTXAQCMCBQ-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[NH2+]C[C@H](C)C1 307599349 346138567 /nfs/dbraw/zinc/13/85/67/346138567.db2.gz QZPFRTXAQCMCBQ-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#C[C@H](C)[N@@H+]1CC[NH2+]C[C@@H](C)C1 307599536 346138588 /nfs/dbraw/zinc/13/85/88/346138588.db2.gz QZPFRTXAQCMCBQ-ZJUUUORDSA-N 2 1 166.268 0.549 10 30 ACEEMP C#C[C@H](C)[N@H+]1CC[NH2+]C[C@@H](C)C1 307599536 346138590 /nfs/dbraw/zinc/13/85/90/346138590.db2.gz QZPFRTXAQCMCBQ-ZJUUUORDSA-N 2 1 166.268 0.549 10 30 ACEEMP C#C[C@@H](C)[N@@H+]1CC[NH2+]C[C@@H](C)C1 307599348 346138689 /nfs/dbraw/zinc/13/86/89/346138689.db2.gz QZPFRTXAQCMCBQ-NXEZZACHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#C[C@@H](C)[N@H+]1CC[NH2+]C[C@@H](C)C1 307599348 346138691 /nfs/dbraw/zinc/13/86/91/346138691.db2.gz QZPFRTXAQCMCBQ-NXEZZACHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CCC[NH+]1C[C@@H]2C[N@H+](C)C[C@@H]2C1 307622288 346153074 /nfs/dbraw/zinc/15/30/74/346153074.db2.gz GYTZVUDLUUJFSW-PHIMTYICSA-N 2 1 178.279 0.503 10 30 ACEEMP C#CCC[N@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 307622288 346153077 /nfs/dbraw/zinc/15/30/77/346153077.db2.gz GYTZVUDLUUJFSW-PHIMTYICSA-N 2 1 178.279 0.503 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 307622288 346153081 /nfs/dbraw/zinc/15/30/81/346153081.db2.gz GYTZVUDLUUJFSW-PHIMTYICSA-N 2 1 178.279 0.503 10 30 ACEEMP C[N@H+]1CC[C@H]2CN(CC=O)C[C@H]2C1 307631594 346158679 /nfs/dbraw/zinc/15/86/79/346158679.db2.gz YOOICNCASCKENU-VHSXEESVSA-N 2 1 182.267 0.069 10 30 ACEEMP C[N@H+]1CC[C@@H]2CN(CC=O)C[C@@H]2C1 307631595 346158707 /nfs/dbraw/zinc/15/87/07/346158707.db2.gz YOOICNCASCKENU-ZJUUUORDSA-N 2 1 182.267 0.069 10 30 ACEEMP C[N@H+]1CC[C@H]2CN(CC=O)C[C@@H]2C1 307631593 346158896 /nfs/dbraw/zinc/15/88/96/346158896.db2.gz YOOICNCASCKENU-UWVGGRQHSA-N 2 1 182.267 0.069 10 30 ACEEMP C#C[C@@H]([NH3+])CC[NH+]1CCCC1 307635491 346160341 /nfs/dbraw/zinc/16/03/41/346160341.db2.gz RTXYXMCHTWEAKJ-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C#C[C@H]([NH3+])CC[NH+]1CCCC1 307635492 346160762 /nfs/dbraw/zinc/16/07/62/346160762.db2.gz RTXYXMCHTWEAKJ-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP C#CC[NH+]1CCC(C)([NH3+])CC1 307660598 346170339 /nfs/dbraw/zinc/17/03/39/346170339.db2.gz CLOAXZSUOUOPDW-UHFFFAOYSA-N 2 1 152.241 0.433 10 30 ACEEMP C#C[C@H](C)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307668597 346173306 /nfs/dbraw/zinc/17/33/06/346173306.db2.gz QKQAWWMXULJLPG-IZJGZUANSA-N 2 1 164.252 0.287 10 30 ACEEMP C#C[C@H](C)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307668597 346173308 /nfs/dbraw/zinc/17/33/08/346173308.db2.gz QKQAWWMXULJLPG-IZJGZUANSA-N 2 1 164.252 0.287 10 30 ACEEMP C#C[C@@H](C)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307668596 346173413 /nfs/dbraw/zinc/17/34/13/346173413.db2.gz QKQAWWMXULJLPG-HNJRMYHASA-N 2 1 164.252 0.287 10 30 ACEEMP C#C[C@@H](C)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307668596 346173415 /nfs/dbraw/zinc/17/34/15/346173415.db2.gz QKQAWWMXULJLPG-HNJRMYHASA-N 2 1 164.252 0.287 10 30 ACEEMP C#CC[N@@H+](C)C1CC([NH3+])C1 307708742 346195976 /nfs/dbraw/zinc/19/59/76/346195976.db2.gz KASZFSYROFIUOC-UHFFFAOYSA-N 2 1 138.214 0.041 10 30 ACEEMP C#CC[N@H+](C)C1CC([NH3+])C1 307708742 346195978 /nfs/dbraw/zinc/19/59/78/346195978.db2.gz KASZFSYROFIUOC-UHFFFAOYSA-N 2 1 138.214 0.041 10 30 ACEEMP C=C[C@@H](C)[NH+]1CC2=C(C[NH2+]C2)C1 307752995 346222224 /nfs/dbraw/zinc/22/22/24/346222224.db2.gz ULJHQEDBKZTNHW-MRVPVSSYSA-N 2 1 164.252 0.776 10 30 ACEEMP C=C[C@H](C)[NH+]1CC2=C(C[NH2+]C2)C1 307752996 346222472 /nfs/dbraw/zinc/22/24/72/346222472.db2.gz ULJHQEDBKZTNHW-QMMMGPOBSA-N 2 1 164.252 0.776 10 30 ACEEMP C[NH+](C)C[C@@H]1CCC[C@]([NH3+])(C#N)C1 403318194 346634621 /nfs/dbraw/zinc/63/46/21/346634621.db2.gz HCCNWQJCQVSLLL-NXEZZACHSA-N 2 1 181.283 0.959 10 30 ACEEMP C[NH+](C)C[C@H]1CCC[C@]([NH3+])(C#N)C1 403318196 346634638 /nfs/dbraw/zinc/63/46/38/346634638.db2.gz HCCNWQJCQVSLLL-VHSXEESVSA-N 2 1 181.283 0.959 10 30 ACEEMP C[NH+](C)C[C@@H]1CCC[C@@]([NH3+])(C#N)C1 403318197 346634749 /nfs/dbraw/zinc/63/47/49/346634749.db2.gz HCCNWQJCQVSLLL-ZJUUUORDSA-N 2 1 181.283 0.959 10 30 ACEEMP C[NH+](C)C[C@H]1CCC[C@@]([NH3+])(C#N)C1 403318195 346634853 /nfs/dbraw/zinc/63/48/53/346634853.db2.gz HCCNWQJCQVSLLL-UWVGGRQHSA-N 2 1 181.283 0.959 10 30 ACEEMP CC#CCC[N@@H+]1CC[C@](C)([NH3+])C1 405749081 346672681 /nfs/dbraw/zinc/67/26/81/346672681.db2.gz BPQYRYRQXZHUEJ-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP CC#CCC[N@H+]1CC[C@](C)([NH3+])C1 405749081 346672682 /nfs/dbraw/zinc/67/26/82/346672682.db2.gz BPQYRYRQXZHUEJ-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP CC#CCC[N@@H+]1CC[C@@](C)([NH3+])C1 405749082 346672809 /nfs/dbraw/zinc/67/28/09/346672809.db2.gz BPQYRYRQXZHUEJ-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP CC#CCC[N@H+]1CC[C@@](C)([NH3+])C1 405749082 346672811 /nfs/dbraw/zinc/67/28/11/346672811.db2.gz BPQYRYRQXZHUEJ-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C=C(C)C[N@@H+]1CC[C@](C)([NH3+])C1 405768431 346673320 /nfs/dbraw/zinc/67/33/20/346673320.db2.gz JDVRBCOCYUCNII-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[N@H+]1CC[C@](C)([NH3+])C1 405768431 346673324 /nfs/dbraw/zinc/67/33/24/346673324.db2.gz JDVRBCOCYUCNII-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=CCC[N@@H+]1CC[C@@](C)([NH3+])C1 405828868 346675561 /nfs/dbraw/zinc/67/55/61/346675561.db2.gz QYIQXIUQTGSJAW-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C#CCC[N@H+]1CC[C@](C)([NH3+])C1 405836176 346675661 /nfs/dbraw/zinc/67/56/61/346675661.db2.gz UNKMWEYXFDRLIU-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@@H+]1CC[C@](C)([NH3+])C1 405836176 346675663 /nfs/dbraw/zinc/67/56/63/346675663.db2.gz UNKMWEYXFDRLIU-VIFPVBQESA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@H+]1CC[C@@](C)([NH3+])C1 405836175 346675761 /nfs/dbraw/zinc/67/57/61/346675761.db2.gz UNKMWEYXFDRLIU-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C#CCC[N@@H+]1CC[C@@](C)([NH3+])C1 405836175 346675763 /nfs/dbraw/zinc/67/57/63/346675763.db2.gz UNKMWEYXFDRLIU-SECBINFHSA-N 2 1 152.241 0.433 10 30 ACEEMP C=CCC[N@@H+]1CC[C@](C)([NH3+])C1 405828869 346675900 /nfs/dbraw/zinc/67/59/00/346675900.db2.gz QYIQXIUQTGSJAW-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=C[C@@H](C)[N@@H+]1CC[C@@](C)([NH3+])C1 405849600 346676420 /nfs/dbraw/zinc/67/64/20/346676420.db2.gz WVWLAEPBTWGDHA-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@@H](C)[N@H+]1CC[C@@](C)([NH3+])C1 405849600 346676421 /nfs/dbraw/zinc/67/64/21/346676421.db2.gz WVWLAEPBTWGDHA-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@@H](C)[N@@H+]1CC[C@](C)([NH3+])C1 405849592 346676582 /nfs/dbraw/zinc/67/65/82/346676582.db2.gz WVWLAEPBTWGDHA-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@@H](C)[N@H+]1CC[C@](C)([NH3+])C1 405849592 346676584 /nfs/dbraw/zinc/67/65/84/346676584.db2.gz WVWLAEPBTWGDHA-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@H](C)[N@@H+]1CC[C@@](C)([NH3+])C1 405849595 346676617 /nfs/dbraw/zinc/67/66/17/346676617.db2.gz WVWLAEPBTWGDHA-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@H](C)[N@H+]1CC[C@@](C)([NH3+])C1 405849595 346676618 /nfs/dbraw/zinc/67/66/18/346676618.db2.gz WVWLAEPBTWGDHA-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@H](C)[N@@H+]1CC[C@](C)([NH3+])C1 405849597 346676682 /nfs/dbraw/zinc/67/66/82/346676682.db2.gz WVWLAEPBTWGDHA-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C[C@H](C)[N@H+]1CC[C@](C)([NH3+])C1 405849597 346676683 /nfs/dbraw/zinc/67/66/83/346676683.db2.gz WVWLAEPBTWGDHA-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C[C@H](CCC#N)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 592997688 346834794 /nfs/dbraw/zinc/83/47/94/346834794.db2.gz HTGDAZSLJGJPMJ-MXWKQRLJSA-N 2 1 193.294 0.830 10 30 ACEEMP C[C@@H](CCC#N)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 592997686 346834865 /nfs/dbraw/zinc/83/48/65/346834865.db2.gz HTGDAZSLJGJPMJ-GARJFASQSA-N 2 1 193.294 0.830 10 30 ACEEMP C[C@]1(C#N)CC[N@H+](CCOCC[NH3+])C1 595905542 346870707 /nfs/dbraw/zinc/87/07/07/346870707.db2.gz VAFFIKHGLCLBKG-SNVBAGLBSA-N 2 1 197.282 0.197 10 30 ACEEMP C[C@]1(C#N)CC[N@@H+](CCOCC[NH3+])C1 595905542 346870711 /nfs/dbraw/zinc/87/07/11/346870711.db2.gz VAFFIKHGLCLBKG-SNVBAGLBSA-N 2 1 197.282 0.197 10 30 ACEEMP C[C@@]1(C#N)CC[N@H+](CCOCC[NH3+])C1 595905540 346870830 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0.843 10 30 ACEEMP C=CC[C@H]1CC[N@H+](CCOCC[NH3+])C1 629552077 347349245 /nfs/dbraw/zinc/34/92/45/347349245.db2.gz ZRODAOIOGRBANA-NSHDSACASA-N 2 1 198.310 0.860 10 30 ACEEMP C=CC[N@H+](C)CCOCC[NH2+]C 629569362 347350675 /nfs/dbraw/zinc/35/06/75/347350675.db2.gz WQSYBHRDHQYGFO-UHFFFAOYSA-N 2 1 172.272 0.340 10 30 ACEEMP C=CCC[N@H+](C)CCOCC[NH2+]C 629570098 347351327 /nfs/dbraw/zinc/35/13/27/347351327.db2.gz UNXNEWHHJFAECK-UHFFFAOYSA-N 2 1 186.299 0.730 10 30 ACEEMP C=CC[N@@H+]1C[C@H](C)[C@H](C[NH3+])C1 631838023 347388698 /nfs/dbraw/zinc/38/86/98/347388698.db2.gz IITIPNZQSPHPSO-DTWKUNHWSA-N 2 1 154.257 0.699 10 30 ACEEMP C=CC[N@@H+]1C[C@@H](C)[C@H](C[NH3+])C1 631838026 347388740 /nfs/dbraw/zinc/38/87/40/347388740.db2.gz IITIPNZQSPHPSO-RKDXNWHRSA-N 2 1 154.257 0.699 10 30 ACEEMP C=CC[N@H+]1C[C@H](C[NH3+])[C@@H](C)C1 631838024 347388994 /nfs/dbraw/zinc/38/89/94/347388994.db2.gz IITIPNZQSPHPSO-IUCAKERBSA-N 2 1 154.257 0.699 10 30 ACEEMP C=CC[N@@H+]1C[C@@H](C)[C@@H](C[NH3+])C1 631838016 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/nfs/dbraw/zinc/66/20/12/351662012.db2.gz CIYDUCQVCJHTDY-DTORHVGOSA-N 2 1 152.241 0.324 10 30 ACEEMP C=CC[N@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 219833219 351791256 /nfs/dbraw/zinc/79/12/56/351791256.db2.gz AFMHYMCQFRKIJV-DTWKUNHWSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CCC[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235359996 351815867 /nfs/dbraw/zinc/81/58/67/351815867.db2.gz GXZURRXXXWGNQM-BDAKNGLRSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CCC[N@@H+]1C[C@H](C)[C@@H]([NH3+])C1 235583425 351817538 /nfs/dbraw/zinc/81/75/38/351817538.db2.gz GXZURRXXXWGNQM-IUCAKERBSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CC[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251527956 351834964 /nfs/dbraw/zinc/83/49/64/351834964.db2.gz AFMHYMCQFRKIJV-RKDXNWHRSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CCC[N@@H+]1C[C@H](C)[C@H]([NH3+])C1 300048031 351895038 /nfs/dbraw/zinc/89/50/38/351895038.db2.gz GXZURRXXXWGNQM-DTWKUNHWSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CC1CC[NH+](CC[NH3+])CC1 306385011 351924978 /nfs/dbraw/zinc/92/49/78/351924978.db2.gz RDBFPJSDWXSYKJ-UHFFFAOYSA-N 2 1 154.257 0.843 10 30 ACEEMP N#Cc1ccccc1[C@@H]([NH3+])CC[NH3+] 306740486 351960344 /nfs/dbraw/zinc/96/03/44/351960344.db2.gz TZFVUUUDYVPBRA-JTQLQIEISA-N 2 1 175.235 0.907 10 30 ACEEMP C=CC[N@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 307281500 352000749 /nfs/dbraw/zinc/00/07/49/352000749.db2.gz KAPDWQAOCHBZBC-VHSXEESVSA-N 2 1 166.268 0.856 10 30 ACEEMP C=CC[N@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 307281499 352000670 /nfs/dbraw/zinc/00/06/70/352000670.db2.gz KAPDWQAOCHBZBC-UWVGGRQHSA-N 2 1 166.268 0.856 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 307281501 352000414 /nfs/dbraw/zinc/00/04/14/352000414.db2.gz KAPDWQAOCHBZBC-ZJUUUORDSA-N 2 1 166.268 0.856 10 30 ACEEMP C=CC[N@H+]1CC[C@@H]2[NH2+]CC[C@@H]2C1 307281501 352000419 /nfs/dbraw/zinc/00/04/19/352000419.db2.gz KAPDWQAOCHBZBC-ZJUUUORDSA-N 2 1 166.268 0.856 10 30 ACEEMP C=CC[N@@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 307281498 352000510 /nfs/dbraw/zinc/00/05/10/352000510.db2.gz KAPDWQAOCHBZBC-NXEZZACHSA-N 2 1 166.268 0.856 10 30 ACEEMP C=CC[N@H+]1CC[C@H]2[NH2+]CC[C@@H]2C1 307281498 352000514 /nfs/dbraw/zinc/00/05/14/352000514.db2.gz KAPDWQAOCHBZBC-NXEZZACHSA-N 2 1 166.268 0.856 10 30 ACEEMP C=CC[N@@H+]1CC[C@@H]2[NH2+]CC[C@H]2C1 307281499 352000665 /nfs/dbraw/zinc/00/06/65/352000665.db2.gz KAPDWQAOCHBZBC-UWVGGRQHSA-N 2 1 166.268 0.856 10 30 ACEEMP C=CC[N@@H+]1CC[C@H]2[NH2+]CC[C@H]2C1 307281500 352000746 /nfs/dbraw/zinc/00/07/46/352000746.db2.gz KAPDWQAOCHBZBC-VHSXEESVSA-N 2 1 166.268 0.856 10 30 ACEEMP C=CCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307511012 352017994 /nfs/dbraw/zinc/01/79/94/352017994.db2.gz BYSYZAGSQVVNSP-ZJUUUORDSA-N 2 1 166.268 0.856 10 30 ACEEMP C=CCC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307511012 352017996 /nfs/dbraw/zinc/01/79/96/352017996.db2.gz BYSYZAGSQVVNSP-ZJUUUORDSA-N 2 1 166.268 0.856 10 30 ACEEMP C#C[C@@H]1CCC[N@@H+](CCN)C1 575451325 352213267 /nfs/dbraw/zinc/21/32/67/352213267.db2.gz BNJNIPRZQYARPD-SECBINFHSA-N 2 1 152.241 0.290 10 30 ACEEMP C#C[C@@H]1CCC[N@H+](CCN)C1 575451325 352213269 /nfs/dbraw/zinc/21/32/69/352213269.db2.gz BNJNIPRZQYARPD-SECBINFHSA-N 2 1 152.241 0.290 10 30 ACEEMP C#C[C@H]1CCC[N@@H+](CCN)C1 575451326 352213495 /nfs/dbraw/zinc/21/34/95/352213495.db2.gz BNJNIPRZQYARPD-VIFPVBQESA-N 2 1 152.241 0.290 10 30 ACEEMP C#C[C@H]1CCC[N@H+](CCN)C1 575451326 352213497 /nfs/dbraw/zinc/21/34/97/352213497.db2.gz BNJNIPRZQYARPD-VIFPVBQESA-N 2 1 152.241 0.290 10 30 ACEEMP C#CC[N@H+](C)C[C@H]1C[C@H]([NH3+])C1 575454691 352225460 /nfs/dbraw/zinc/22/54/60/352225460.db2.gz XFWFFNFTEOPFNI-KYZUINATSA-N 2 1 152.241 0.289 10 30 ACEEMP C#CCC[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575464006 352256751 /nfs/dbraw/zinc/25/67/51/352256751.db2.gz WJCTZAZKTRRRES-BDAKNGLRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575464006 352256752 /nfs/dbraw/zinc/25/67/52/352256752.db2.gz WJCTZAZKTRRRES-BDAKNGLRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575464011 352256840 /nfs/dbraw/zinc/25/68/40/352256840.db2.gz WJCTZAZKTRRRES-IUCAKERBSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575464011 352256841 /nfs/dbraw/zinc/25/68/41/352256841.db2.gz WJCTZAZKTRRRES-IUCAKERBSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575464010 352256909 /nfs/dbraw/zinc/25/69/09/352256909.db2.gz WJCTZAZKTRRRES-DTWKUNHWSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575464010 352256911 /nfs/dbraw/zinc/25/69/11/352256911.db2.gz WJCTZAZKTRRRES-DTWKUNHWSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@H+]1C[C@H]([NH3+])C[C@H]1C 575464012 352256973 /nfs/dbraw/zinc/25/69/73/352256973.db2.gz WJCTZAZKTRRRES-RKDXNWHRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CCC[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575464012 352256975 /nfs/dbraw/zinc/25/69/75/352256975.db2.gz WJCTZAZKTRRRES-RKDXNWHRSA-N 2 1 152.241 0.431 10 30 ACEEMP C=C1CCC[N@H+](CC2C[NH2+]C2)C1 575465233 352262259 /nfs/dbraw/zinc/26/22/59/352262259.db2.gz AHGIPJRAHVCGTK-UHFFFAOYSA-N 2 1 166.268 0.858 10 30 ACEEMP C=C1CCC[N@@H+](CC2C[NH2+]C2)C1 575465233 352262261 /nfs/dbraw/zinc/26/22/61/352262261.db2.gz AHGIPJRAHVCGTK-UHFFFAOYSA-N 2 1 166.268 0.858 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@@H]1C 575465556 352263765 /nfs/dbraw/zinc/26/37/65/352263765.db2.gz OPNAJDOHUZFDRN-QMMMGPOBSA-N 2 1 140.230 0.596 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CC[C@H]1C 575465555 352263801 /nfs/dbraw/zinc/26/38/01/352263801.db2.gz OPNAJDOHUZFDRN-MRVPVSSYSA-N 2 1 140.230 0.596 10 30 ACEEMP C=C1CC[N@H+](CC[C@H](C)[NH3+])C1 575468472 352274914 /nfs/dbraw/zinc/27/49/14/352274914.db2.gz RNFXCLZMHLCTAP-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=C1CC[N@H+](CC[C@@H](C)[NH3+])C1 575468471 352275028 /nfs/dbraw/zinc/27/50/28/352275028.db2.gz RNFXCLZMHLCTAP-SECBINFHSA-N 2 1 154.257 0.986 10 30 ACEEMP C=C1CC[N@H+](C/C=C/C[NH3+])C1 575469053 352277733 /nfs/dbraw/zinc/27/77/33/352277733.db2.gz BAYVKTHUAKZUEE-NSCUHMNNSA-N 2 1 152.241 0.763 10 30 ACEEMP C=C[C@H]([NH2+]C)[C@@H]1CCC[N@@H+]1C 575469096 352277741 /nfs/dbraw/zinc/27/77/41/352277741.db2.gz JAGBDKRXENFHRA-IUCAKERBSA-N 2 1 154.257 0.855 10 30 ACEEMP C=C[C@H]([NH2+]C)[C@@H]1CCC[N@H+]1C 575469096 352277743 /nfs/dbraw/zinc/27/77/43/352277743.db2.gz JAGBDKRXENFHRA-IUCAKERBSA-N 2 1 154.257 0.855 10 30 ACEEMP C=C[C@@H]([NH2+]C)[C@@H]1CCC[N@@H+]1C 575469094 352278013 /nfs/dbraw/zinc/27/80/13/352278013.db2.gz JAGBDKRXENFHRA-BDAKNGLRSA-N 2 1 154.257 0.855 10 30 ACEEMP C=C[C@@H]([NH2+]C)[C@@H]1CCC[N@H+]1C 575469094 352278016 /nfs/dbraw/zinc/27/80/16/352278016.db2.gz JAGBDKRXENFHRA-BDAKNGLRSA-N 2 1 154.257 0.855 10 30 ACEEMP C=C[C@@H]([NH2+]C)[C@H]1CCC[N@@H+]1C 575469097 352278105 /nfs/dbraw/zinc/27/81/05/352278105.db2.gz JAGBDKRXENFHRA-RKDXNWHRSA-N 2 1 154.257 0.855 10 30 ACEEMP C=C[C@@H]([NH2+]C)[C@H]1CCC[N@H+]1C 575469097 352278108 /nfs/dbraw/zinc/27/81/08/352278108.db2.gz JAGBDKRXENFHRA-RKDXNWHRSA-N 2 1 154.257 0.855 10 30 ACEEMP C=C[C@H]([NH2+]C)[C@H]1CCC[N@@H+]1C 575469095 352278136 /nfs/dbraw/zinc/27/81/36/352278136.db2.gz JAGBDKRXENFHRA-DTWKUNHWSA-N 2 1 154.257 0.855 10 30 ACEEMP C=C[C@H]([NH2+]C)[C@H]1CCC[N@H+]1C 575469095 352278140 /nfs/dbraw/zinc/27/81/40/352278140.db2.gz JAGBDKRXENFHRA-DTWKUNHWSA-N 2 1 154.257 0.855 10 30 ACEEMP C=C1CC[N@H+](C[C@@H]2OCC[C@H]2[NH3+])C1 575470228 352282236 /nfs/dbraw/zinc/28/22/36/352282236.db2.gz SIPDCOBIBVCWLF-ZJUUUORDSA-N 2 1 182.267 0.365 10 30 ACEEMP C=C1CC[N@@H+](C[C@@H]2OCC[C@@H]2[NH3+])C1 575470224 352282228 /nfs/dbraw/zinc/28/22/28/352282228.db2.gz SIPDCOBIBVCWLF-UWVGGRQHSA-N 2 1 182.267 0.365 10 30 ACEEMP C=C1CC[N@H+](C[C@@H]2OCC[C@@H]2[NH3+])C1 575470224 352282231 /nfs/dbraw/zinc/28/22/31/352282231.db2.gz SIPDCOBIBVCWLF-UWVGGRQHSA-N 2 1 182.267 0.365 10 30 ACEEMP C=C1CC[N@@H+](C[C@@H]2OCC[C@H]2[NH3+])C1 575470228 352282235 /nfs/dbraw/zinc/28/22/35/352282235.db2.gz SIPDCOBIBVCWLF-ZJUUUORDSA-N 2 1 182.267 0.365 10 30 ACEEMP C=C1CC[N@@H+](C[C@H]2OCC[C@H]2[NH3+])C1 575470221 352282368 /nfs/dbraw/zinc/28/23/68/352282368.db2.gz SIPDCOBIBVCWLF-NXEZZACHSA-N 2 1 182.267 0.365 10 30 ACEEMP 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/nfs/dbraw/zinc/58/39/83/352583983.db2.gz AMDVOBMYSRVESC-JGVFFNPUSA-N 2 1 140.230 0.594 10 30 ACEEMP C#CC[C@@H]([NH3+])[C@@H]1CCC[N@H+]1C 575536416 352584389 /nfs/dbraw/zinc/58/43/89/352584389.db2.gz CSOQBXZTBJPPRX-BDAKNGLRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@@H]([NH3+])[C@@H]1CCC[N@@H+]1C 575536416 352584391 /nfs/dbraw/zinc/58/43/91/352584391.db2.gz CSOQBXZTBJPPRX-BDAKNGLRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@H]([NH3+])[C@@H]1CCC[N@@H+]1C 575536420 352584611 /nfs/dbraw/zinc/58/46/11/352584611.db2.gz CSOQBXZTBJPPRX-IUCAKERBSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@H]([NH3+])[C@H]1CCC[N@H+]1C 575536418 352584514 /nfs/dbraw/zinc/58/45/14/352584514.db2.gz CSOQBXZTBJPPRX-DTWKUNHWSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@H]([NH3+])[C@H]1CCC[N@@H+]1C 575536418 352584517 /nfs/dbraw/zinc/58/45/17/352584517.db2.gz CSOQBXZTBJPPRX-DTWKUNHWSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@H]([NH3+])[C@@H]1CCC[N@H+]1C 575536420 352584609 /nfs/dbraw/zinc/58/46/09/352584609.db2.gz CSOQBXZTBJPPRX-IUCAKERBSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@@H]([NH3+])[C@H]1CCC[N@H+]1C 575536422 352584659 /nfs/dbraw/zinc/58/46/59/352584659.db2.gz CSOQBXZTBJPPRX-RKDXNWHRSA-N 2 1 152.241 0.431 10 30 ACEEMP C#CC[C@@H]([NH3+])[C@H]1CCC[N@@H+]1C 575536422 352584661 /nfs/dbraw/zinc/58/46/61/352584661.db2.gz CSOQBXZTBJPPRX-RKDXNWHRSA-N 2 1 152.241 0.431 10 30 ACEEMP C=C(C)[C@H]([NH3+])[C@@H]1CCC[N@H+]1C 575536611 352585098 /nfs/dbraw/zinc/58/50/98/352585098.db2.gz NTDRSWFFQXRPJH-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)[C@H]([NH3+])[C@@H]1CCC[N@@H+]1C 575536611 352585100 /nfs/dbraw/zinc/58/51/00/352585100.db2.gz NTDRSWFFQXRPJH-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)[C@@H]([NH3+])[C@H]1CCC[N@H+]1C 575536612 352585155 /nfs/dbraw/zinc/58/51/55/352585155.db2.gz NTDRSWFFQXRPJH-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)[C@@H]([NH3+])[C@H]1CCC[N@@H+]1C 575536612 352585158 /nfs/dbraw/zinc/58/51/58/352585158.db2.gz NTDRSWFFQXRPJH-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP CC#CC[C@H]([NH3+])[C@H]1CCC[N@@H+]1C 575536528 352585180 /nfs/dbraw/zinc/58/51/80/352585180.db2.gz KYDDSQJTTCAARI-VHSXEESVSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CC[C@H]([NH3+])[C@H]1CCC[N@H+]1C 575536528 352585182 /nfs/dbraw/zinc/58/51/82/352585182.db2.gz KYDDSQJTTCAARI-VHSXEESVSA-N 2 1 166.268 0.821 10 30 ACEEMP C=C(C)[C@@H]([NH3+])[C@@H]1CCC[N@H+]1C 575536609 352585204 /nfs/dbraw/zinc/58/52/04/352585204.db2.gz NTDRSWFFQXRPJH-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)[C@@H]([NH3+])[C@@H]1CCC[N@@H+]1C 575536609 352585206 /nfs/dbraw/zinc/58/52/06/352585206.db2.gz NTDRSWFFQXRPJH-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)[C@H]([NH3+])[C@H]1CCC[N@H+]1C 575536608 352585248 /nfs/dbraw/zinc/58/52/48/352585248.db2.gz NTDRSWFFQXRPJH-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)[C@H]([NH3+])[C@H]1CCC[N@@H+]1C 575536608 352585251 /nfs/dbraw/zinc/58/52/51/352585251.db2.gz NTDRSWFFQXRPJH-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP 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/nfs/dbraw/zinc/59/02/84/352590284.db2.gz FBKROXUXUHPFRE-GHMZBOCLSA-N 2 1 178.279 0.551 10 30 ACEEMP C#CC[NH+]1C[C@]2(C)C[NH2+]C[C@@]2(C)C1 575537438 352590367 /nfs/dbraw/zinc/59/03/67/352590367.db2.gz FBKROXUXUHPFRE-QWRGUYRKSA-N 2 1 178.279 0.551 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CC[C@H]2C[C@H]21 575542006 352609586 /nfs/dbraw/zinc/60/95/86/352609586.db2.gz KJJYYIRZZROFOV-DTWKUNHWSA-N 2 1 152.241 0.596 10 30 ACEEMP C=C(C[NH3+])C[N@H+]1CC[C@@H]2C[C@@H]21 575542005 352609833 /nfs/dbraw/zinc/60/98/33/352609833.db2.gz KJJYYIRZZROFOV-BDAKNGLRSA-N 2 1 152.241 0.596 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1CCC1(C)C 575544330 352617476 /nfs/dbraw/zinc/61/74/76/352617476.db2.gz DARKADVGWBNQFI-UHFFFAOYSA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)C[NH+]1CC(C[NH3+])C1 575548431 352631561 /nfs/dbraw/zinc/63/15/61/352631561.db2.gz CWAOHRSVWNLTEY-UHFFFAOYSA-N 2 1 140.230 0.453 10 30 ACEEMP C#C[C@H](C)[N@@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575555677 352656980 /nfs/dbraw/zinc/65/69/80/352656980.db2.gz AWFNOUQFTPQGQO-AXFHLTTASA-N 2 1 178.279 0.549 10 30 ACEEMP CC#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@]2(C)C1 575555676 352656963 /nfs/dbraw/zinc/65/69/63/352656963.db2.gz AUQSIEDHFGQTCU-WDEREUQCSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@H+]1C[C@@H]2C[NH2+]C[C@]2(C)C1 575555676 352656965 /nfs/dbraw/zinc/65/69/65/352656965.db2.gz AUQSIEDHFGQTCU-WDEREUQCSA-N 2 1 178.279 0.551 10 30 ACEEMP C#C[C@H](C)[N@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575555677 352656983 /nfs/dbraw/zinc/65/69/83/352656983.db2.gz AWFNOUQFTPQGQO-AXFHLTTASA-N 2 1 178.279 0.549 10 30 ACEEMP C#C[C@H](C)[N@@H+]1C[C@H]2C[NH2+]C[C@]2(C)C1 575555689 352657054 /nfs/dbraw/zinc/65/70/54/352657054.db2.gz AWFNOUQFTPQGQO-HBNTYKKESA-N 2 1 178.279 0.549 10 30 ACEEMP C#C[C@H](C)[N@H+]1C[C@H]2C[NH2+]C[C@]2(C)C1 575555689 352657056 /nfs/dbraw/zinc/65/70/56/352657056.db2.gz AWFNOUQFTPQGQO-HBNTYKKESA-N 2 1 178.279 0.549 10 30 ACEEMP C#C[C@H](C)[N@@H+]1C[C@@H]2C[NH2+]C[C@]2(C)C1 575555688 352657077 /nfs/dbraw/zinc/65/70/77/352657077.db2.gz 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AUQSIEDHFGQTCU-QWRGUYRKSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@]2(C)C1 575555675 352657228 /nfs/dbraw/zinc/65/72/28/352657228.db2.gz AUQSIEDHFGQTCU-QWRGUYRKSA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575555674 352657241 /nfs/dbraw/zinc/65/72/41/352657241.db2.gz AUQSIEDHFGQTCU-MNOVXSKESA-N 2 1 178.279 0.551 10 30 ACEEMP CC#CC[N@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575555674 352657245 /nfs/dbraw/zinc/65/72/45/352657245.db2.gz AUQSIEDHFGQTCU-MNOVXSKESA-N 2 1 178.279 0.551 10 30 ACEEMP C=CC[N@@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575555843 352657732 /nfs/dbraw/zinc/65/77/32/352657732.db2.gz CUEBMGAJRGXDEX-ZJUUUORDSA-N 2 1 166.268 0.714 10 30 ACEEMP C=CC[N@@H+]1C[C@H]2C[NH2+]C[C@]2(C)C1 575555839 352657768 /nfs/dbraw/zinc/65/77/68/352657768.db2.gz CUEBMGAJRGXDEX-NXEZZACHSA-N 2 1 166.268 0.714 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@]2(C)C1 575555840 352657847 /nfs/dbraw/zinc/65/78/47/352657847.db2.gz CUEBMGAJRGXDEX-UWVGGRQHSA-N 2 1 166.268 0.714 10 30 ACEEMP C=CC[N@@H+]1C[C@@H]2C[NH2+]C[C@]2(C)C1 575555841 352657860 /nfs/dbraw/zinc/65/78/60/352657860.db2.gz CUEBMGAJRGXDEX-VHSXEESVSA-N 2 1 166.268 0.714 10 30 ACEEMP C#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@]2(C)C1 575558646 352668948 /nfs/dbraw/zinc/66/89/48/352668948.db2.gz RLGPXMASHOVWAU-UWVGGRQHSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@]2(C)C1 575558646 352668950 /nfs/dbraw/zinc/66/89/50/352668950.db2.gz RLGPXMASHOVWAU-UWVGGRQHSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575558651 352668988 /nfs/dbraw/zinc/66/89/88/352668988.db2.gz RLGPXMASHOVWAU-ZJUUUORDSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@@H+]1C[C@H]2C[NH2+]C[C@@]2(C)C1 575558651 352668991 /nfs/dbraw/zinc/66/89/91/352668991.db2.gz RLGPXMASHOVWAU-ZJUUUORDSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@H+]1C[C@@H]2C[NH2+]C[C@]2(C)C1 575558649 352668999 /nfs/dbraw/zinc/66/89/99/352668999.db2.gz RLGPXMASHOVWAU-VHSXEESVSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@]2(C)C1 575558649 352669001 /nfs/dbraw/zinc/66/90/01/352669001.db2.gz RLGPXMASHOVWAU-VHSXEESVSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@H+]1C[C@H]2C[NH2+]C[C@]2(C)C1 575558607 352669053 /nfs/dbraw/zinc/66/90/53/352669053.db2.gz RLGPXMASHOVWAU-NXEZZACHSA-N 2 1 164.252 0.161 10 30 ACEEMP C#CC[N@@H+]1C[C@H]2C[NH2+]C[C@]2(C)C1 575558607 352669055 /nfs/dbraw/zinc/66/90/55/352669055.db2.gz RLGPXMASHOVWAU-NXEZZACHSA-N 2 1 164.252 0.161 10 30 ACEEMP CC#CC[NH+]1CCC(C)([NH3+])CC1 575572113 352734894 /nfs/dbraw/zinc/73/48/94/352734894.db2.gz YUVJOQJGMCUHSI-UHFFFAOYSA-N 2 1 166.268 0.823 10 30 ACEEMP C=C[C@H](C)[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575587433 352811661 /nfs/dbraw/zinc/81/16/61/352811661.db2.gz DJJLTJUPOIDXSU-YIZRAAEISA-N 2 1 154.257 0.982 10 30 ACEEMP C=C[C@H](C)[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575587433 352811662 /nfs/dbraw/zinc/81/16/62/352811662.db2.gz DJJLTJUPOIDXSU-YIZRAAEISA-N 2 1 154.257 0.982 10 30 ACEEMP C=C[C@H](C)[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575587430 352811741 /nfs/dbraw/zinc/81/17/41/352811741.db2.gz DJJLTJUPOIDXSU-CIUDSAMLSA-N 2 1 154.257 0.982 10 30 ACEEMP C=C[C@H](C)[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575587430 352811743 /nfs/dbraw/zinc/81/17/43/352811743.db2.gz DJJLTJUPOIDXSU-CIUDSAMLSA-N 2 1 154.257 0.982 10 30 ACEEMP C=C[C@H](C)[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575587432 352812014 /nfs/dbraw/zinc/81/20/14/352812014.db2.gz DJJLTJUPOIDXSU-XHNCKOQMSA-N 2 1 154.257 0.982 10 30 ACEEMP C=C[C@H](C)[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575587432 352812015 /nfs/dbraw/zinc/81/20/15/352812015.db2.gz DJJLTJUPOIDXSU-XHNCKOQMSA-N 2 1 154.257 0.982 10 30 ACEEMP C=C[C@H](C)[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575587431 352812059 /nfs/dbraw/zinc/81/20/59/352812059.db2.gz DJJLTJUPOIDXSU-DJLDLDEBSA-N 2 1 154.257 0.982 10 30 ACEEMP C=C[C@H](C)[N@H+]1C[C@H]([NH3+])C[C@H]1C 575587431 352812060 /nfs/dbraw/zinc/81/20/60/352812060.db2.gz DJJLTJUPOIDXSU-DJLDLDEBSA-N 2 1 154.257 0.982 10 30 ACEEMP CC#CCC[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575588156 352816116 /nfs/dbraw/zinc/81/61/16/352816116.db2.gz HRGQREZRZCERLC-ZJUUUORDSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CCC[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575588153 352815854 /nfs/dbraw/zinc/81/58/54/352815854.db2.gz HRGQREZRZCERLC-NXEZZACHSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CCC[N@H+]1C[C@H]([NH3+])C[C@H]1C 575588153 352815856 /nfs/dbraw/zinc/81/58/56/352815856.db2.gz HRGQREZRZCERLC-NXEZZACHSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CCC[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575588155 352815973 /nfs/dbraw/zinc/81/59/73/352815973.db2.gz HRGQREZRZCERLC-VHSXEESVSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CCC[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575588155 352815976 /nfs/dbraw/zinc/81/59/76/352815976.db2.gz HRGQREZRZCERLC-VHSXEESVSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CCC[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575588154 352816079 /nfs/dbraw/zinc/81/60/79/352816079.db2.gz HRGQREZRZCERLC-UWVGGRQHSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CCC[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575588154 352816082 /nfs/dbraw/zinc/81/60/82/352816082.db2.gz HRGQREZRZCERLC-UWVGGRQHSA-N 2 1 166.268 0.821 10 30 ACEEMP CC#CCC[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575588156 352816119 /nfs/dbraw/zinc/81/61/19/352816119.db2.gz HRGQREZRZCERLC-ZJUUUORDSA-N 2 1 166.268 0.821 10 30 ACEEMP C=C(C)C[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575590426 352827648 /nfs/dbraw/zinc/82/76/48/352827648.db2.gz PIRPYXIRQOSBPS-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575590426 352827650 /nfs/dbraw/zinc/82/76/50/352827650.db2.gz PIRPYXIRQOSBPS-DTWKUNHWSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575590429 352827676 /nfs/dbraw/zinc/82/76/76/352827676.db2.gz PIRPYXIRQOSBPS-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575590429 352827677 /nfs/dbraw/zinc/82/76/77/352827677.db2.gz PIRPYXIRQOSBPS-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575590419 352827767 /nfs/dbraw/zinc/82/77/67/352827767.db2.gz PIRPYXIRQOSBPS-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575590419 352827769 /nfs/dbraw/zinc/82/77/69/352827769.db2.gz PIRPYXIRQOSBPS-BDAKNGLRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@H+]1C[C@H]([NH3+])C[C@H]1C 575590433 352828003 /nfs/dbraw/zinc/82/80/03/352828003.db2.gz PIRPYXIRQOSBPS-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C)C[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575590433 352828006 /nfs/dbraw/zinc/82/80/06/352828006.db2.gz PIRPYXIRQOSBPS-RKDXNWHRSA-N 2 1 154.257 0.984 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@H](C)[C@H]1C 575595181 352853429 /nfs/dbraw/zinc/85/34/29/352853429.db2.gz WWDKYGUWWMLKRL-DTWKUNHWSA-N 2 1 154.257 0.842 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@@H](C)[C@H]1C 575595183 352853444 /nfs/dbraw/zinc/85/34/44/352853444.db2.gz WWDKYGUWWMLKRL-RKDXNWHRSA-N 2 1 154.257 0.842 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@H](C)[C@@H]1C 575595182 352853800 /nfs/dbraw/zinc/85/38/00/352853800.db2.gz WWDKYGUWWMLKRL-IUCAKERBSA-N 2 1 154.257 0.842 10 30 ACEEMP C=C(C[NH3+])C[N@@H+]1C[C@@H](C)[C@@H]1C 575595180 352853963 /nfs/dbraw/zinc/85/39/63/352853963.db2.gz WWDKYGUWWMLKRL-BDAKNGLRSA-N 2 1 154.257 0.842 10 30 ACEEMP C=CC[C@@H](CO)[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 643480977 352961470 /nfs/dbraw/zinc/96/14/70/352961470.db2.gz IYEIOTYUKXPSQN-DCAQKATOSA-N 2 1 198.310 0.654 10 30 ACEEMP C=CC[C@@H](CO)[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 643480980 352961663 /nfs/dbraw/zinc/96/16/63/352961663.db2.gz IYEIOTYUKXPSQN-VWYCJHECSA-N 2 1 198.310 0.654 10 30 ACEEMP C=CC[C@@H](CO)[NH2+][C@H](C)[C@H]1CCC[NH2+]1 643480979 352961815 /nfs/dbraw/zinc/96/18/15/352961815.db2.gz IYEIOTYUKXPSQN-OUAUKWLOSA-N 2 1 198.310 0.654 10 30 ACEEMP C=CC[C@@H](CO)[NH2+][C@@H](C)[C@H]1CCC[NH2+]1 643480978 352961825 /nfs/dbraw/zinc/96/18/25/352961825.db2.gz IYEIOTYUKXPSQN-GARJFASQSA-N 2 1 198.310 0.654 10 30 ACEEMP C=CC[C@H](C)[NH2+][C@H]1CC[NH2+]C1 169128965 371684798 /nfs/dbraw/zinc/68/47/98/371684798.db2.gz YQBAJZCYXAKEOZ-IUCAKERBSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CC[C@H](C)[NH2+][C@@H]1CC[NH2+]C1 169128827 371684927 /nfs/dbraw/zinc/68/49/27/371684927.db2.gz YQBAJZCYXAKEOZ-DTWKUNHWSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CC[C@@H](C)[NH2+][C@@H]1CC[NH2+]C1 169128893 371685071 /nfs/dbraw/zinc/68/50/71/371685071.db2.gz YQBAJZCYXAKEOZ-RKDXNWHRSA-N 2 1 154.257 0.903 10 30 ACEEMP C=CC[C@@H](C)[NH2+][C@H]1CC[NH2+]C1 169129042 371685087 /nfs/dbraw/zinc/68/50/87/371685087.db2.gz YQBAJZCYXAKEOZ-BDAKNGLRSA-N 2 1 154.257 0.903 10 30 ACEEMP C[C@]([NH3+])(C#N)C1CC[NH2+]CC1 260578307 375435966 /nfs/dbraw/zinc/43/59/66/375435966.db2.gz VDBCOHATLNDOHN-QMMMGPOBSA-N 2 1 153.229 0.227 10 30 ACEEMP C[C@@]([NH3+])(C#N)C1CC[NH2+]CC1 260578295 375436010 /nfs/dbraw/zinc/43/60/10/375436010.db2.gz VDBCOHATLNDOHN-MRVPVSSYSA-N 2 1 153.229 0.227 10 30 ACEEMP C=CCC[N@@H+]1CC[C@H]([NH3+])[C@@H]1C 307583218 375472129 /nfs/dbraw/zinc/47/21/29/375472129.db2.gz XWEOYQOIOVGMAP-IUCAKERBSA-N 2 1 154.257 0.984 10 30 ACEEMP C=CC[C@H](CO)[NH2+][C@H](C)[C@H]1CCC[NH2+]1 400348961 375504669 /nfs/dbraw/zinc/50/46/69/375504669.db2.gz IYEIOTYUKXPSQN-GMTAPVOTSA-N 2 1 198.310 0.654 10 30 ACEEMP C=CC[C@H](CO)[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 400348959 375504722 /nfs/dbraw/zinc/50/47/22/375504722.db2.gz IYEIOTYUKXPSQN-AXFHLTTASA-N 2 1 198.310 0.654 10 30 ACEEMP C=CC[C@H](CO)[NH2+][C@@H](C)[C@H]1CCC[NH2+]1 400348962 375504928 /nfs/dbraw/zinc/50/49/28/375504928.db2.gz IYEIOTYUKXPSQN-HBNTYKKESA-N 2 1 198.310 0.654 10 30 ACEEMP C=CC[C@H](CO)[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 400348963 375505121 /nfs/dbraw/zinc/50/51/21/375505121.db2.gz IYEIOTYUKXPSQN-MXWKQRLJSA-N 2 1 198.310 0.654 10 30 ACEEMP C#C[C@H]([NH2+]C)[C@H]1CC[N@H+](C)C1 575454363 375548593 /nfs/dbraw/zinc/54/85/93/375548593.db2.gz QXTQLOJLZOJOQG-IUCAKERBSA-N 2 1 152.241 0.159 10 30 ACEEMP C#C[C@H]([NH2+]C)[C@H]1CC[N@@H+](C)C1 575454363 375548601 /nfs/dbraw/zinc/54/86/01/375548601.db2.gz QXTQLOJLZOJOQG-IUCAKERBSA-N 2 1 152.241 0.159 10 30 ACEEMP C#C[C@@H]([NH2+]C)[C@@H]1CC[N@H+](C)C1 575454364 375548631 /nfs/dbraw/zinc/54/86/31/375548631.db2.gz QXTQLOJLZOJOQG-RKDXNWHRSA-N 2 1 152.241 0.159 10 30 ACEEMP C#C[C@@H]([NH2+]C)[C@@H]1CC[N@@H+](C)C1 575454364 375548632 /nfs/dbraw/zinc/54/86/32/375548632.db2.gz QXTQLOJLZOJOQG-RKDXNWHRSA-N 2 1 152.241 0.159 10 30 ACEEMP C#C[C@@H]([NH2+]C)[C@H]1CC[N@H+](C)C1 575454361 375548689 /nfs/dbraw/zinc/54/86/89/375548689.db2.gz QXTQLOJLZOJOQG-DTWKUNHWSA-N 2 1 152.241 0.159 10 30 ACEEMP C#C[C@@H]([NH2+]C)[C@H]1CC[N@@H+](C)C1 575454361 375548694 /nfs/dbraw/zinc/54/86/94/375548694.db2.gz QXTQLOJLZOJOQG-DTWKUNHWSA-N 2 1 152.241 0.159 10 30 ACEEMP C=CC[NH+]1CCC([NH2+]CCOC)CC1 652344724 409352682 /nfs/dbraw/zinc/35/26/82/409352682.db2.gz DKZIYCMDRSJRBF-UHFFFAOYSA-N 2 1 198.310 0.873 10 30 ACEEMP C=CC[N@@H+](C)CCOCC[NH3+] 131439173 409487115 /nfs/dbraw/zinc/48/71/15/409487115.db2.gz DXZXNKYFYKAAPL-UHFFFAOYSA-N 2 1 158.245 0.080 10 30 ACEEMP C=CCC[N@H+]1CCC[C@H]1C[NH3+] 133246406 409494397 /nfs/dbraw/zinc/49/43/97/409494397.db2.gz YDXSSHNLUZUKCU-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=CCC[N@@H+]1CCC[C@H]1C[NH3+] 133246406 409494401 /nfs/dbraw/zinc/49/44/01/409494401.db2.gz YDXSSHNLUZUKCU-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C=C(C)CC[NH2+][C@@H]1CC[NH2+]C1 307664824 409664674 /nfs/dbraw/zinc/66/46/74/409664674.db2.gz ZMEXORYGNUNUQC-SECBINFHSA-N 2 1 154.257 0.904 10 30 ACEEMP C=C(C)CC[NH2+][C@H]1CC[NH2+]C1 307664825 409664688 /nfs/dbraw/zinc/66/46/88/409664688.db2.gz ZMEXORYGNUNUQC-VIFPVBQESA-N 2 1 154.257 0.904 10 30 ACEEMP C=CCCC[NH2+][C@@H]1CC[NH2+]C1 307879358 409674166 /nfs/dbraw/zinc/67/41/66/409674166.db2.gz QKUUTKDJGLEHGI-SECBINFHSA-N 2 1 154.257 0.904 10 30 ACEEMP C=CCCC[NH2+][C@H]1CC[NH2+]C1 307879360 409674677 /nfs/dbraw/zinc/67/46/77/409674677.db2.gz QKUUTKDJGLEHGI-VIFPVBQESA-N 2 1 154.257 0.904 10 30 ACEEMP C=C[C@H](CO)[NH2+]CCc1c[nH+]cn1C 662168759 409698343 /nfs/dbraw/zinc/69/83/43/409698343.db2.gz TVGAHGFNUQAVHE-SECBINFHSA-N 2 1 195.266 0.099 10 30 ACEEMP C=CC[N@H+](C)C[C@@H]1CCC2(C[NH2+]C2)O1 662272645 409706394 /nfs/dbraw/zinc/70/63/94/409706394.db2.gz HJQRNTKGVDQOAE-JTQLQIEISA-N 2 1 196.294 0.625 10 30 ACEEMP C=CC[N@H+](C)C[C@H]1CCC2(C[NH2+]C2)O1 662272648 409706560 /nfs/dbraw/zinc/70/65/60/409706560.db2.gz HJQRNTKGVDQOAE-SNVBAGLBSA-N 2 1 196.294 0.625 10 30 ACEEMP C=CC[N@H+](CCC[NH3+])[C@@H](C)COC 662298986 409709629 /nfs/dbraw/zinc/70/96/29/409709629.db2.gz IFDZVYIGTDVPAH-JTQLQIEISA-N 2 1 186.299 0.858 10 30 ACEEMP C=CC[N@H+](CCC[NH3+])[C@H](C)COC 662298987 409712979 /nfs/dbraw/zinc/71/29/79/409712979.db2.gz IFDZVYIGTDVPAH-SNVBAGLBSA-N 2 1 186.299 0.858 10 30 ACEEMP C=CCC[N@@H+]1CC2CC1(C[NH3+])C2 662307190 409715502 /nfs/dbraw/zinc/71/55/02/409715502.db2.gz JFINDUNGULMGLK-UHFFFAOYSA-N 2 1 166.268 0.986 10 30 ACEEMP C=CCOCCC[NH2+][C@H]1CC[NH2+]C1 665263845 409859533 /nfs/dbraw/zinc/85/95/33/409859533.db2.gz WHWGPCHWQLQXDN-JTQLQIEISA-N 2 1 184.283 0.531 10 30 ACEEMP C=CCOCCC[NH2+][C@@H]1CC[NH2+]C1 665263846 409861109 /nfs/dbraw/zinc/86/11/09/409861109.db2.gz WHWGPCHWQLQXDN-SNVBAGLBSA-N 2 1 184.283 0.531 10 30 ACEEMP C#C[C@H]([NH2+]C)[C@@H]1CC[N@H+](C)C1 575454352 410056229 /nfs/dbraw/zinc/05/62/29/410056229.db2.gz QXTQLOJLZOJOQG-BDAKNGLRSA-N 2 1 152.241 0.159 10 30 ACEEMP C#C[C@H]([NH2+]C)[C@@H]1CC[N@@H+](C)C1 575454352 410056234 /nfs/dbraw/zinc/05/62/34/410056234.db2.gz QXTQLOJLZOJOQG-BDAKNGLRSA-N 2 1 152.241 0.159 10 30 ACEEMP C#CC[C@@H](C)[NH2+]C[C@H]1CCC[NH2+]1 235435989 571909739 /nfs/dbraw/zinc/90/97/39/571909739.db2.gz XUEDBXJZSXQBIG-NXEZZACHSA-N 2 1 166.268 0.740 10 30 ACEEMP C=C(CC[NH3+])CN1CC[NH+](C)CC1 258241808 573237007 /nfs/dbraw/zinc/23/70/07/573237007.db2.gz QBGQXDAUOWGLLF-UHFFFAOYSA-N 2 1 183.299 0.139 10 30 ACEEMP C=C(C[NH3+])[C@@H]1CCC[N@@H+]1CC 258244265 573237226 /nfs/dbraw/zinc/23/72/26/573237226.db2.gz QFULGMPQPWXKFL-VIFPVBQESA-N 2 1 154.257 0.986 10 30 ACEEMP C[N@H+]1CC[C@@H]([C@@H](S)C[NH3+])C1 259050288 573247192 /nfs/dbraw/zinc/24/71/92/573247192.db2.gz ARVDMROZNRLEPE-RQJHMYQMSA-N 2 1 160.286 0.195 10 30 ACEEMP C[C@H](C[NH3+])C[NH2+][C@@H]1CCC[C@H]1C#N 308321910 573247211 /nfs/dbraw/zinc/24/72/11/573247211.db2.gz BUBMVYBQXVWFSX-KXUCPTDWSA-N 2 1 181.283 0.863 10 30 ACEEMP C[C@H](C[NH3+])C[NH2+][C@H]1CCC[C@@H]1C#N 308321909 573247236 /nfs/dbraw/zinc/24/72/36/573247236.db2.gz BUBMVYBQXVWFSX-BBBLOLIVSA-N 2 1 181.283 0.863 10 30 ACEEMP C[N@H+]1CC[C@H]([C@@H](S)C[NH3+])C1 259050277 573247450 /nfs/dbraw/zinc/24/74/50/573247450.db2.gz ARVDMROZNRLEPE-BQBZGAKWSA-N 2 1 160.286 0.195 10 30 ACEEMP C[C@H](C[NH3+])C[NH2+][C@@H]1CCC[C@@H]1C#N 308321911 573247498 /nfs/dbraw/zinc/24/74/98/573247498.db2.gz BUBMVYBQXVWFSX-OPRDCNLKSA-N 2 1 181.283 0.863 10 30 ACEEMP CC(C)[N@H+]1CCC[C@@H]1C#CC[NH3+] 257996761 573295733 /nfs/dbraw/zinc/29/57/33/573295733.db2.gz ABCYJIAIKXVVID-JTQLQIEISA-N 2 1 166.268 0.821 10 30 ACEEMP C=C(C[NH3+])[C@@H]1CCC[N@@H+]1C 257996820 573295901 /nfs/dbraw/zinc/29/59/01/573295901.db2.gz ACGPJQMWFIOLFA-QMMMGPOBSA-N 2 1 140.230 0.596 10 30 ACEEMP CC[N@H+]1CCC[C@H]1CC#CC[NH3+] 258286111 573299131 /nfs/dbraw/zinc/29/91/31/573299131.db2.gz SWGAYFWDODDIIH-SNVBAGLBSA-N 2 1 166.268 0.823 10 30 ACEEMP C[N@H+]1CCCC[C@@H]1CC#CC[NH3+] 258001084 573314645 /nfs/dbraw/zinc/31/46/45/573314645.db2.gz ALQCRUYSSXCTJM-JTQLQIEISA-N 2 1 166.268 0.823 10 30 ACEEMP C[C@@H](C#N)OCC[N@H+]1CC[C@@H](C[NH3+])C1 308549259 573326729 /nfs/dbraw/zinc/32/67/29/573326729.db2.gz PFMYLVAOBAZBSP-UWVGGRQHSA-N 2 1 197.282 0.196 10 30 ACEEMP C[NH+](C)C[C@H](O)C[NH2+]CCCCC#N 717356181 573329176 /nfs/dbraw/zinc/32/91/76/573329176.db2.gz XXPGSBGWIVNHLN-SNVBAGLBSA-N 2 1 199.298 0.192 10 30 ACEEMP N#CCCC[N@@H+]1CC[C@H](C[NH3+])C1 50249008 573338185 /nfs/dbraw/zinc/33/81/85/573338185.db2.gz ULSWDSVNTFKYMQ-SECBINFHSA-N 2 1 167.256 0.571 10 30 ACEEMP CC[N@H+]1CC[C@H](C#CC[NH3+])C1 258308023 573342549 /nfs/dbraw/zinc/34/25/49/573342549.db2.gz VHHLGXYWGWEQDB-VIFPVBQESA-N 2 1 152.241 0.290 10 30 ACEEMP CC[N@H+]1CC[C@@H](CC#CC[NH3+])C1 258294393 573357560 /nfs/dbraw/zinc/35/75/60/573357560.db2.gz UDVOJLRGWWUAPY-SNVBAGLBSA-N 2 1 166.268 0.680 10 30 ACEEMP C=C(C[NH2+]C)[C@@H]1CC[N@@H+](C)C1 258294460 573362195 /nfs/dbraw/zinc/36/21/95/573362195.db2.gz UEWPYKADRNOFLW-SECBINFHSA-N 2 1 154.257 0.714 10 30 ACEEMP C=CCO[C@H](C)C[N@@H+]1CCC[NH2+]CC1 308572790 573398276 /nfs/dbraw/zinc/39/82/76/573398276.db2.gz FSLFUXOKAMMZNJ-LLVKDONJSA-N 2 1 198.310 0.873 10 30 ACEEMP C=CCO[C@H](C)C[N@H+]1CCC[NH2+]CC1 308572790 573398277 /nfs/dbraw/zinc/39/82/77/573398277.db2.gz FSLFUXOKAMMZNJ-LLVKDONJSA-N 2 1 198.310 0.873 10 30 ACEEMP C=CCO[C@@H](C)C[N@@H+]1CCC[NH2+]CC1 308572791 573399390 /nfs/dbraw/zinc/39/93/90/573399390.db2.gz FSLFUXOKAMMZNJ-NSHDSACASA-N 2 1 198.310 0.873 10 30 ACEEMP C=CCO[C@@H](C)C[N@H+]1CCC[NH2+]CC1 308572791 573399393 /nfs/dbraw/zinc/39/93/93/573399393.db2.gz FSLFUXOKAMMZNJ-NSHDSACASA-N 2 1 198.310 0.873 10 30 ACEEMP N#CCC[NH2+][C@H]1CC[C@@H]([NH3+])C1 86398056 573406267 /nfs/dbraw/zinc/40/62/67/573406267.db2.gz YXZYYQDGBBUHGF-SFYZADRCSA-N 2 1 153.229 0.369 10 30 ACEEMP N#CCC[NH2+][C@H]1CCC[C@H]([NH3+])C1 86402489 573412602 /nfs/dbraw/zinc/41/26/02/573412602.db2.gz KLPUPVYYKBQHKX-IUCAKERBSA-N 2 1 167.256 0.760 10 30 ACEEMP N#CCC[NH2+][C@@H]1CCC[C@H]([NH3+])C1 86402485 573413038 /nfs/dbraw/zinc/41/30/38/573413038.db2.gz KLPUPVYYKBQHKX-DTWKUNHWSA-N 2 1 167.256 0.760 10 30 ACEEMP CO[C@H]1CCC[C@H]1[N@@H+](C)CC#CC[NH3+] 717426957 573457259 /nfs/dbraw/zinc/45/72/59/573457259.db2.gz NZBBNXBDSDAGBD-MNOVXSKESA-N 2 1 196.294 0.448 10 30 ACEEMP CC[N@@H+](CC#CC[NH3+])[C@H]1CCCOC1 717437180 573457413 /nfs/dbraw/zinc/45/74/13/573457413.db2.gz KEPDAOBHFDGBEV-NSHDSACASA-N 2 1 196.294 0.449 10 30 ACEEMP C=C(CC[NH2+]C)CN1CC[NH+](C)CC1 258360623 573457616 /nfs/dbraw/zinc/45/76/16/573457616.db2.gz ZFPXYKCEJDOWMX-UHFFFAOYSA-N 2 1 197.326 0.400 10 30 ACEEMP C[N@H+]1CCC[C@H]1C#CC[NH3+] 258360652 573457701 /nfs/dbraw/zinc/45/77/01/573457701.db2.gz ZGRYUKWATYAEKO-MRVPVSSYSA-N 2 1 138.214 0.043 10 30 ACEEMP CCC[N@@H+](C)CC#CC[NH3+] 717443033 573468475 /nfs/dbraw/zinc/46/84/75/573468475.db2.gz SIYXNAPJIHLEBV-UHFFFAOYSA-N 2 1 140.230 0.290 10 30 ACEEMP [NH3+]CC#CC[N@@H+]1CC=CCC1 717442107 573468813 /nfs/dbraw/zinc/46/88/13/573468813.db2.gz ISRXIUOVHVUUOX-UHFFFAOYSA-N 2 1 150.225 0.210 10 30 ACEEMP [NH3+]CC#CC[N@H+]1CCC[C@]12CCOC2 717449989 573475601 /nfs/dbraw/zinc/47/56/01/573475601.db2.gz VPRWTATXCIOLQH-LLVKDONJSA-N 2 1 194.278 0.203 10 30 ACEEMP [NH3+]CC#CC[N@H+]1CCC[C@@]12CCOC2 717449991 573479335 /nfs/dbraw/zinc/47/93/35/573479335.db2.gz VPRWTATXCIOLQH-NSHDSACASA-N 2 1 194.278 0.203 10 30 ACEEMP C=CCOCC[N@@H+]1CCC[NH2+][C@H](C)C1 308599864 573485735 /nfs/dbraw/zinc/48/57/35/573485735.db2.gz UIZJSSZVDQUSCP-LLVKDONJSA-N 2 1 198.310 0.873 10 30 ACEEMP C=CCOCC[N@H+]1CCC[NH2+][C@H](C)C1 308599864 573485744 /nfs/dbraw/zinc/48/57/44/573485744.db2.gz UIZJSSZVDQUSCP-LLVKDONJSA-N 2 1 198.310 0.873 10 30 ACEEMP C=CCOCC[N@@H+]1CCC[NH2+][C@@H](C)C1 308599865 573485904 /nfs/dbraw/zinc/48/59/04/573485904.db2.gz UIZJSSZVDQUSCP-NSHDSACASA-N 2 1 198.310 0.873 10 30 ACEEMP C=CCOCC[N@H+]1CCC[NH2+][C@@H](C)C1 308599865 573485908 /nfs/dbraw/zinc/48/59/08/573485908.db2.gz UIZJSSZVDQUSCP-NSHDSACASA-N 2 1 198.310 0.873 10 30 ACEEMP C[N@@H+](CC#CC[NH3+])C[C@H]1CCCOC1 717456862 573500191 /nfs/dbraw/zinc/50/01/91/573500191.db2.gz LYQZHDSKQPACSG-LLVKDONJSA-N 2 1 196.294 0.307 10 30 ACEEMP C[N@@H+](CC#CC[NH3+])C[C@@H]1CCCOC1 717456863 573500254 /nfs/dbraw/zinc/50/02/54/573500254.db2.gz LYQZHDSKQPACSG-NSHDSACASA-N 2 1 196.294 0.307 10 30 ACEEMP C#CC[N@H+](CCC[NH2+]C)CC1CC1 130256348 573500385 /nfs/dbraw/zinc/50/03/85/573500385.db2.gz LBJMGCWNOPURES-UHFFFAOYSA-N 2 1 180.295 0.941 10 30 ACEEMP C#CC[N@@H+](CC1CC1)C[C@H](C)C[NH3+] 130246464 573500492 /nfs/dbraw/zinc/50/04/92/573500492.db2.gz KSSQPQFOWPLXQT-SNVBAGLBSA-N 2 1 180.295 0.926 10 30 ACEEMP C[N@@H+](CC#CC[NH3+])CC1CCC1 717457623 573500676 /nfs/dbraw/zinc/50/06/76/573500676.db2.gz XEKAQNMMGKBGRI-UHFFFAOYSA-N 2 1 166.268 0.680 10 30 ACEEMP C#CC[N@@H+](CC)CC[C@@H](C)[NH3+] 130391563 573519268 /nfs/dbraw/zinc/51/92/68/573519268.db2.gz SEFHVFJOCNUJHY-SECBINFHSA-N 2 1 154.257 0.679 10 30 ACEEMP C#CC[N@@H+](CC)CC[C@H](C)[NH3+] 130391777 573519439 /nfs/dbraw/zinc/51/94/39/573519439.db2.gz SEFHVFJOCNUJHY-VIFPVBQESA-N 2 1 154.257 0.679 10 30 ACEEMP C#CC[N@@H+](CC)CCCC[NH3+] 130390398 573519702 /nfs/dbraw/zinc/51/97/02/573519702.db2.gz LUKUIKOHSQCODS-UHFFFAOYSA-N 2 1 154.257 0.680 10 30 ACEEMP C#CC[N@@H+](CC)CCC[NH2+]CC 130364958 573549950 /nfs/dbraw/zinc/54/99/50/573549950.db2.gz BCKRLWBWUPSTLZ-UHFFFAOYSA-N 2 1 168.284 0.941 10 30 ACEEMP C#CC[N@H+](CC)CCC[NH2+]CC 130364958 573549958 /nfs/dbraw/zinc/54/99/58/573549958.db2.gz BCKRLWBWUPSTLZ-UHFFFAOYSA-N 2 1 168.284 0.941 10 30 ACEEMP CC[C@H]1C[C@H]([N@@H+](C)CC#CC[NH3+])CO1 717478272 573550087 /nfs/dbraw/zinc/55/00/87/573550087.db2.gz LQEOXGAEMMPOBM-QWRGUYRKSA-N 2 1 196.294 0.448 10 30 ACEEMP C#CC[N@@H+](CC)CC[C@H]1C[NH2+]CCO1 130376052 573560719 /nfs/dbraw/zinc/56/07/19/573560719.db2.gz WNQIHHIINNFWHV-NSHDSACASA-N 2 1 196.294 0.320 10 30 ACEEMP C[N@@H+](CC#CC[NH3+])C[C@@H]1CCSC1 717486378 573568947 /nfs/dbraw/zinc/56/89/47/573568947.db2.gz UWIKAFUSQMCQBH-JTQLQIEISA-N 2 1 198.335 0.633 10 30 ACEEMP C[N@@H+](CC#CC[NH3+])C[C@H]1CCSC1 717486380 573569007 /nfs/dbraw/zinc/56/90/07/573569007.db2.gz UWIKAFUSQMCQBH-SNVBAGLBSA-N 2 1 198.335 0.633 10 30 ACEEMP C#CC[N@H+](CC)C[C@@H](CC)C[NH3+] 130383282 573570155 /nfs/dbraw/zinc/57/01/55/573570155.db2.gz CAARXKKWQCVDKI-JTQLQIEISA-N 2 1 168.284 0.926 10 30 ACEEMP C#CC[N@H+](CCC)C[C@H]1COC[C@@H]1[NH3+] 130445029 573586428 /nfs/dbraw/zinc/58/64/28/573586428.db2.gz OVEPPSKVHKMDCV-QWRGUYRKSA-N 2 1 196.294 0.305 10 30 ACEEMP C[N@H+]1CC[C@H](CC[NH2+]CCS)C1 258808593 573594246 /nfs/dbraw/zinc/59/42/46/573594246.db2.gz FADFBOMVSHAYLJ-VIFPVBQESA-N 2 1 188.340 0.848 10 30 ACEEMP C[N@H+]1CC[C@@H]([C@H](C[NH3+])CS)C1 258070141 573609837 /nfs/dbraw/zinc/60/98/37/573609837.db2.gz IQLXDXOLNAOZOH-HTQZYQBOSA-N 2 1 174.313 0.443 10 30 ACEEMP C[N@H+]1CC[C@H]([C@H](C[NH3+])CS)C1 258070142 573610436 /nfs/dbraw/zinc/61/04/36/573610436.db2.gz IQLXDXOLNAOZOH-JGVFFNPUSA-N 2 1 174.313 0.443 10 30 ACEEMP C#CC[N@@H+](C)Cc1ccc(C[NH3+])cn1 130833917 573679830 /nfs/dbraw/zinc/67/98/30/573679830.db2.gz ZUDUJDRCWCYYPU-UHFFFAOYSA-N 2 1 189.262 0.605 10 30 ACEEMP C#CC[N@H+](C)Cc1ccc(C[NH3+])cn1 130833917 573679838 /nfs/dbraw/zinc/67/98/38/573679838.db2.gz ZUDUJDRCWCYYPU-UHFFFAOYSA-N 2 1 189.262 0.605 10 30 ACEEMP C#CC[N@@H+](C)CCC[NH2+]CCC 130850576 573686128 /nfs/dbraw/zinc/68/61/28/573686128.db2.gz XHDZHRVVMJOWRY-UHFFFAOYSA-N 2 1 168.284 0.941 10 30 ACEEMP C#CC[N@H+](C)CCC[NH2+]CCC 130850576 573686136 /nfs/dbraw/zinc/68/61/36/573686136.db2.gz XHDZHRVVMJOWRY-UHFFFAOYSA-N 2 1 168.284 0.941 10 30 ACEEMP C#CC[N@@H+](C)C[C@@H](C)C[NH2+]C1CC1 130856821 573686388 /nfs/dbraw/zinc/68/63/88/573686388.db2.gz UNVXLIJVFSAVFO-JTQLQIEISA-N 2 1 180.295 0.940 10 30 ACEEMP C#CC[N@H+](C)C[C@@H](C)C[NH2+]C1CC1 130856821 573686392 /nfs/dbraw/zinc/68/63/92/573686392.db2.gz UNVXLIJVFSAVFO-JTQLQIEISA-N 2 1 180.295 0.940 10 30 ACEEMP C[C@H](CCC#N)[NH2+]C[C@H](O)C[NH+](C)C 308672487 573686605 /nfs/dbraw/zinc/68/66/05/573686605.db2.gz VJNFGUVYMFRHEB-ZJUUUORDSA-N 2 1 199.298 0.191 10 30 ACEEMP C#CC[N@@H+](C)[C@@H]1CC[C@H]1C[NH2+]C 130867793 573715123 /nfs/dbraw/zinc/71/51/23/573715123.db2.gz YPVRASPULJFSPP-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@H+](C)[C@@H]1CC[C@H]1C[NH2+]C 130867793 573715128 /nfs/dbraw/zinc/71/51/28/573715128.db2.gz YPVRASPULJFSPP-VHSXEESVSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@@H+](C)[C@H]1CC[C@H]1C[NH2+]C 130867462 573715480 /nfs/dbraw/zinc/71/54/80/573715480.db2.gz YPVRASPULJFSPP-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C#CC[N@H+](C)[C@H]1CC[C@H]1C[NH2+]C 130867462 573715484 /nfs/dbraw/zinc/71/54/84/573715484.db2.gz YPVRASPULJFSPP-UWVGGRQHSA-N 2 1 166.268 0.549 10 30 ACEEMP C[C@H]1C[C@H](C[NH3+])C[N@H+]1CCCC#N 126954842 573731250 /nfs/dbraw/zinc/73/12/50/573731250.db2.gz LQUJQXNUDQOMQE-VHSXEESVSA-N 2 1 181.283 0.959 10 30 ACEEMP C[N@H+]1CCC[C@@H](C[NH2+]CCS)C1 258895508 573732332 /nfs/dbraw/zinc/73/23/32/573732332.db2.gz NLAHJAAZXWXXTH-VIFPVBQESA-N 2 1 188.340 0.848 10 30 ACEEMP C#CC[N@H+](CC)[C@@H]1CC[C@@H]1C[NH3+] 130921304 573732502 /nfs/dbraw/zinc/73/25/02/573732502.db2.gz JDADPDYCKVVMGX-NXEZZACHSA-N 2 1 166.268 0.679 10 30 ACEEMP C[N@H+]1CCC[C@H](C[NH2+]CCS)C1 258895507 573732579 /nfs/dbraw/zinc/73/25/79/573732579.db2.gz NLAHJAAZXWXXTH-SECBINFHSA-N 2 1 188.340 0.848 10 30 ACEEMP C[N@H+]1CC[C@@H](C[NH2+]CCS)C1 258903731 573746214 /nfs/dbraw/zinc/74/62/14/573746214.db2.gz OLJBUFWZPNWVOD-QMMMGPOBSA-N 2 1 174.313 0.458 10 30 ACEEMP C[N@H+]1CC[C@H](C[NH2+]CCS)C1 258903728 573747976 /nfs/dbraw/zinc/74/79/76/573747976.db2.gz OLJBUFWZPNWVOD-MRVPVSSYSA-N 2 1 174.313 0.458 10 30 ACEEMP C#CC[N@H+](CC=C)C[C@@H](C)C1C[NH2+]C1 308705313 573750832 /nfs/dbraw/zinc/75/08/32/573750832.db2.gz WPHYTYHCGRZJMF-LLVKDONJSA-N 2 1 192.306 0.963 10 30 ACEEMP CC[C@@H]1C[C@@H](N)[C@H](C#N)CN1C 259564948 573756348 /nfs/dbraw/zinc/75/63/48/573756348.db2.gz CQXPLBQBRHBIGP-IWSPIJDZSA-N 2 1 167.256 0.568 10 30 ACEEMP CC[C@@H]1C[C@H](N)[C@@H](C#N)CN1C 259564949 573756491 /nfs/dbraw/zinc/75/64/91/573756491.db2.gz CQXPLBQBRHBIGP-YIZRAAEISA-N 2 1 167.256 0.568 10 30 ACEEMP C[N@H+]1CC[C@@H](CC[NH2+]CCC#N)C1 258926212 573768109 /nfs/dbraw/zinc/76/81/09/573768109.db2.gz OLGKCKGGJDBUTQ-SNVBAGLBSA-N 2 1 181.283 0.831 10 30 ACEEMP C[NH2+]C[C@H](O)CC[N@H+](C)[C@H](C)CC#N 308711539 573768705 /nfs/dbraw/zinc/76/87/05/573768705.db2.gz YZLRRISYCHQOLO-NXEZZACHSA-N 2 1 199.298 0.191 10 30 ACEEMP C[NH2+]C[C@H](O)CC[N@@H+](C)[C@H](C)CC#N 308711539 573768707 /nfs/dbraw/zinc/76/87/07/573768707.db2.gz YZLRRISYCHQOLO-NXEZZACHSA-N 2 1 199.298 0.191 10 30 ACEEMP C[NH2+]C[C@@H](O)CC[N@H+](C)[C@@H](C)CC#N 308711540 573769496 /nfs/dbraw/zinc/76/94/96/573769496.db2.gz YZLRRISYCHQOLO-UWVGGRQHSA-N 2 1 199.298 0.191 10 30 ACEEMP C[NH2+]C[C@@H](O)CC[N@@H+](C)[C@@H](C)CC#N 308711540 573769503 /nfs/dbraw/zinc/76/95/03/573769503.db2.gz YZLRRISYCHQOLO-UWVGGRQHSA-N 2 1 199.298 0.191 10 30 ACEEMP CC(C)(S)C[N@H+]1CCC[NH2+]CC1 238097249 573769910 /nfs/dbraw/zinc/76/99/10/573769910.db2.gz XLWBQYCYDXMUSZ-UHFFFAOYSA-N 2 1 188.340 0.990 10 30 ACEEMP CC(C)[C@@H]1C[C@H](N)[C@@H](C#N)C[N@@H+]1C 259622220 573808059 /nfs/dbraw/zinc/80/80/59/573808059.db2.gz GVCIHVMZNHCPDS-GUBZILKMSA-N 2 1 181.283 0.814 10 30 ACEEMP CC(C)[C@@H]1C[C@@H](N)[C@H](C#N)C[N@@H+]1C 259622194 573810461 /nfs/dbraw/zinc/81/04/61/573810461.db2.gz GVCIHVMZNHCPDS-BBBLOLIVSA-N 2 1 181.283 0.814 10 30 ACEEMP C#CC[N@H+](C)CCC[C@H](C)C[NH3+] 131314263 573814322 /nfs/dbraw/zinc/81/43/22/573814322.db2.gz VAKFCEJZSRSLRE-JTQLQIEISA-N 2 1 168.284 0.926 10 30 ACEEMP C=CC[N@@H+](C)C[C@]1(COC)CC[NH2+]C1 308452646 573846550 /nfs/dbraw/zinc/84/65/50/573846550.db2.gz CAQZREAHYLHDOI-NSHDSACASA-N 2 1 198.310 0.730 10 30 ACEEMP C=CC[N@H+](C)C[C@]1(COC)CC[NH2+]C1 308452646 573846559 /nfs/dbraw/zinc/84/65/59/573846559.db2.gz CAQZREAHYLHDOI-NSHDSACASA-N 2 1 198.310 0.730 10 30 ACEEMP C[N@H+]1CC[C@@H]([C@H]([NH3+])CS)C1 258160497 573847377 /nfs/dbraw/zinc/84/73/77/573847377.db2.gz NMXZWVXWGNDHEY-RNFRBKRXSA-N 2 1 160.286 0.195 10 30 ACEEMP C=CC[N@H+](CC)C[C@@H]1COC[C@@H]1[NH3+] 131514248 573864998 /nfs/dbraw/zinc/86/49/98/573864998.db2.gz IDPSYMFTQAEPRC-ZJUUUORDSA-N 2 1 184.283 0.468 10 30 ACEEMP C=CC[N@H+](CC)C[C@H]1COC[C@@H]1[NH2+]C 131493183 573865033 /nfs/dbraw/zinc/86/50/33/573865033.db2.gz FSUORODOLRMHEZ-QWRGUYRKSA-N 2 1 198.310 0.729 10 30 ACEEMP C[NH+](C)CC1CC[NH+](CC=O)CC1 43803497 573865267 /nfs/dbraw/zinc/86/52/67/573865267.db2.gz GIPJIUJMIGDBOA-UHFFFAOYSA-N 2 1 184.283 0.459 10 30 ACEEMP C=CC[N@@H+](CC)CC[C@@H]1C[NH2+]CCO1 131506033 573865389 /nfs/dbraw/zinc/86/53/89/573865389.db2.gz IFHGRDUXOJBCLM-LLVKDONJSA-N 2 1 198.310 0.873 10 30 ACEEMP C=CC[N@H+](CC)C[C@@H]1COC[C@@H]1[NH2+]C 131492989 573865750 /nfs/dbraw/zinc/86/57/50/573865750.db2.gz FSUORODOLRMHEZ-MNOVXSKESA-N 2 1 198.310 0.729 10 30 ACEEMP C=CC[N@@H+](C)CC1([NH3+])CCOCC1 131463604 573878742 /nfs/dbraw/zinc/87/87/42/573878742.db2.gz XSZLUICVASOWRF-UHFFFAOYSA-N 2 1 184.283 0.612 10 30 ACEEMP C=CC[N@H+](C)CC1([NH3+])CCOCC1 131463604 573878746 /nfs/dbraw/zinc/87/87/46/573878746.db2.gz XSZLUICVASOWRF-UHFFFAOYSA-N 2 1 184.283 0.612 10 30 ACEEMP C=CC[N@@H+](C)CCOC1CC[NH2+]CC1 131473309 573884660 /nfs/dbraw/zinc/88/46/60/573884660.db2.gz SCVCCJYAWOPASS-UHFFFAOYSA-N 2 1 198.310 0.873 10 30 ACEEMP C=CC[N@@H+](C)CCN1CCC([NH3+])CC1 131473734 573884723 /nfs/dbraw/zinc/88/47/23/573884723.db2.gz BTMSHEMDIRSGQU-UHFFFAOYSA-N 2 1 197.326 0.527 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CCO[C@H](C[NH3+])C1 715053319 573901415 /nfs/dbraw/zinc/90/14/15/573901415.db2.gz LPIDVJWRQFSVNN-VHSXEESVSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[C@H](C)[N@H+]1CCO[C@H](C[NH3+])C1 715053319 573901420 /nfs/dbraw/zinc/90/14/20/573901420.db2.gz LPIDVJWRQFSVNN-VHSXEESVSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[C@H](C)[N@@H+]1CCO[C@@H](C[NH3+])C1 715053317 573901465 /nfs/dbraw/zinc/90/14/65/573901465.db2.gz LPIDVJWRQFSVNN-UWVGGRQHSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[C@H](C)[N@H+]1CCO[C@@H](C[NH3+])C1 715053317 573901468 /nfs/dbraw/zinc/90/14/68/573901468.db2.gz LPIDVJWRQFSVNN-UWVGGRQHSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[C@@H](C)[N@@H+]1CCO[C@H](C[NH3+])C1 715053307 573901583 /nfs/dbraw/zinc/90/15/83/573901583.db2.gz LPIDVJWRQFSVNN-NXEZZACHSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[C@@H](C)[N@H+]1CCO[C@H](C[NH3+])C1 715053307 573901590 /nfs/dbraw/zinc/90/15/90/573901590.db2.gz LPIDVJWRQFSVNN-NXEZZACHSA-N 2 1 184.283 0.611 10 30 ACEEMP C=CC[N@@H+](CC)C[C@@]1(C)COC[C@@H]1[NH3+] 131539021 573902762 /nfs/dbraw/zinc/90/27/62/573902762.db2.gz ZEGPYLCIUCQOJV-QWRGUYRKSA-N 2 1 198.310 0.858 10 30 ACEEMP C=CC[N@H+](CC)C[C@@]1(C)COC[C@@H]1[NH3+] 131539021 573902766 /nfs/dbraw/zinc/90/27/66/573902766.db2.gz ZEGPYLCIUCQOJV-QWRGUYRKSA-N 2 1 198.310 0.858 10 30 ACEEMP C=C(C[NH3+])[C@@H]1CC[N@H+](C)C1 258178192 573906974 /nfs/dbraw/zinc/90/69/74/573906974.db2.gz LXUCQTDQNBNWNP-MRVPVSSYSA-N 2 1 140.230 0.453 10 30 ACEEMP C#CC[N@@H+](C)CCC[NH2+]C 87472727 573926635 /nfs/dbraw/zinc/92/66/35/573926635.db2.gz YSYLHICXXZXKBJ-UHFFFAOYSA-N 2 1 140.230 0.161 10 30 ACEEMP C#CC[N@H+](C)CCC[NH2+]C 87472727 573926642 /nfs/dbraw/zinc/92/66/42/573926642.db2.gz YSYLHICXXZXKBJ-UHFFFAOYSA-N 2 1 140.230 0.161 10 30 ACEEMP C#CC[N@@H+]1CC[C@H](CC[NH3+])C1 642824849 573926869 /nfs/dbraw/zinc/92/68/69/573926869.db2.gz IMJZFSFSADZLGH-VIFPVBQESA-N 2 1 152.241 0.290 10 30 ACEEMP C=CC[N@@H+]1CC[C@H](N(C)CC[NH3+])C1 259263559 573991258 /nfs/dbraw/zinc/99/12/58/573991258.db2.gz JJDZMPMDWWDISU-JTQLQIEISA-N 2 1 183.299 0.137 10 30 ACEEMP CCNCC[NH2+]CCCS 238237290 574001609 /nfs/dbraw/zinc/00/16/09/574001609.db2.gz IBVYBOAIBJBNBK-UHFFFAOYSA-N 2 1 162.302 0.505 10 30 ACEEMP CC[NH2+]CC[NH2+]CCCS 238237290 574001614 /nfs/dbraw/zinc/00/16/14/574001614.db2.gz IBVYBOAIBJBNBK-UHFFFAOYSA-N 2 1 162.302 0.505 10 30 ACEEMP N#CC[C@@H]([NH3+])c1cc(N)nc(N)c1 104508530 574020487 /nfs/dbraw/zinc/02/04/87/574020487.db2.gz WECIHTDWNWPGCQ-ZCFIWIBFSA-N 2 1 177.211 0.159 10 30 ACEEMP N#CCc1cc([C@H]([NH3+])CN)cs1 104506145 574020969 /nfs/dbraw/zinc/02/09/69/574020969.db2.gz GVXUBSIYZLQRJZ-MRVPVSSYSA-N 2 1 181.264 0.773 10 30 ACEEMP C[NH2+][C@H](CCC#N)[C@@H]1CC[N@@H+](C)C1 259289228 574034503 /nfs/dbraw/zinc/03/45/03/574034503.db2.gz IQBKOZYFIASRRU-NXEZZACHSA-N 2 1 181.283 0.830 10 30 ACEEMP C[NH2+][C@H](CCC#N)[C@H]1CC[N@@H+](C)C1 259289232 574034660 /nfs/dbraw/zinc/03/46/60/574034660.db2.gz IQBKOZYFIASRRU-VHSXEESVSA-N 2 1 181.283 0.830 10 30 ACEEMP CC[N@H+]1CC[C@H](CNC(NC)=[NH+]C)C1 306767332 629678644 /nfs/dbraw/zinc/67/86/44/629678644.db2.gz CGUZJDVXKISJMC-SECBINFHSA-N 2 1 198.314 0.123 10 30 ACEEMP CC[N@H+]1CC[C@@H](CNC(NC)=[NH+]C)C1 306767333 629679710 /nfs/dbraw/zinc/67/97/10/629679710.db2.gz CGUZJDVXKISJMC-VIFPVBQESA-N 2 1 198.314 0.123 10 30 ACEEMP C#CCC[NH+]1C[C@H]2CC[N@H+](C)C[C@H]2C1 307387600 629833617 /nfs/dbraw/zinc/83/36/17/629833617.db2.gz DMBPJZKIYUOREC-NEPJUHHUSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[N@H+]1C[C@H]2CC[NH+](C)C[C@H]2C1 307387600 629833622 /nfs/dbraw/zinc/83/36/22/629833622.db2.gz DMBPJZKIYUOREC-NEPJUHHUSA-N 2 1 192.306 0.893 10 30 ACEEMP C#CCC[N@@H+]1C[C@H]2CC[NH+](C)C[C@H]2C1 307387600 629833624 /nfs/dbraw/zinc/83/36/24/629833624.db2.gz DMBPJZKIYUOREC-NEPJUHHUSA-N 2 1 192.306 0.893 10 30 ACEEMP CC[N@H+]1CCC[C@@H]1CNC(NC)=[NH+]C 306519369 630118908 /nfs/dbraw/zinc/11/89/08/630118908.db2.gz INBWJEZVUAEIKU-SECBINFHSA-N 2 1 198.314 0.266 10 30 ACEEMP CC[N@H+]1CCC[C@H]1CNC(NC)=[NH+]C 306519370 630119055 /nfs/dbraw/zinc/11/90/55/630119055.db2.gz INBWJEZVUAEIKU-VIFPVBQESA-N 2 1 198.314 0.266 10 30 ACEEMP CNC(NCC[N@H+]1CC=CCC1)=[NH+]C 307255424 630156507 /nfs/dbraw/zinc/15/65/07/630156507.db2.gz AZGMXQHASXQBII-UHFFFAOYSA-N 2 1 196.298 0.043 10 30 ACEEMP CNC(NCC[N@@H+]1CC=CCC1)=[NH+]C 307255424 630156511 /nfs/dbraw/zinc/15/65/11/630156511.db2.gz AZGMXQHASXQBII-UHFFFAOYSA-N 2 1 196.298 0.043 10 30 ACEEMP C=CC[N@H+](C)C[C@@H]1C[NH2+]C[C@H]1C 131438746 630200558 /nfs/dbraw/zinc/20/05/58/630200558.db2.gz HAWYRPYPPMNVQU-ZJUUUORDSA-N 2 1 168.284 0.960 10 30 ACEEMP C#CC[NH+]1CC[C@]2(CC[N@@H+](C)C2)C1 306179660 630242116 /nfs/dbraw/zinc/24/21/16/630242116.db2.gz WCKPHGMNAWPISJ-NSHDSACASA-N 2 1 178.279 0.647 10 30 ACEEMP C#CC[NH+]1CC[C@]2(CC[N@H+](C)C2)C1 306179660 630242119 /nfs/dbraw/zinc/24/21/19/630242119.db2.gz WCKPHGMNAWPISJ-NSHDSACASA-N 2 1 178.279 0.647 10 30 ACEEMP C#CC[N@H+]1CC[C@]2(CC[NH+](C)C2)C1 306179660 630242124 /nfs/dbraw/zinc/24/21/24/630242124.db2.gz WCKPHGMNAWPISJ-NSHDSACASA-N 2 1 178.279 0.647 10 30 ACEEMP C#CC[N@@H+]1CC[C@]2(CC[NH+](C)C2)C1 306179660 630242129 /nfs/dbraw/zinc/24/21/29/630242129.db2.gz WCKPHGMNAWPISJ-NSHDSACASA-N 2 1 178.279 0.647 10 30 ACEEMP C#CC[NH+]1CC[C@@]2(CC[N@@H+](C)C2)C1 306179659 630243930 /nfs/dbraw/zinc/24/39/30/630243930.db2.gz WCKPHGMNAWPISJ-LLVKDONJSA-N 2 1 178.279 0.647 10 30 ACEEMP C#CC[NH+]1CC[C@@]2(CC[N@H+](C)C2)C1 306179659 630243939 /nfs/dbraw/zinc/24/39/39/630243939.db2.gz WCKPHGMNAWPISJ-LLVKDONJSA-N 2 1 178.279 0.647 10 30 ACEEMP C#CC[N@H+]1CC[C@@]2(CC[NH+](C)C2)C1 306179659 630243943 /nfs/dbraw/zinc/24/39/43/630243943.db2.gz WCKPHGMNAWPISJ-LLVKDONJSA-N 2 1 178.279 0.647 10 30 ACEEMP C#CC[N@@H+]1CC[C@@]2(CC[NH+](C)C2)C1 306179659 630243955 /nfs/dbraw/zinc/24/39/55/630243955.db2.gz WCKPHGMNAWPISJ-LLVKDONJSA-N 2 1 178.279 0.647 10 30 ACEEMP C=CCC[C@@H](O)C[N@H+]1CC[C@H]([NH3+])[C@@H]1C 923368463 630897265 /nfs/dbraw/zinc/89/72/65/630897265.db2.gz QAHCRRGEPPTKMB-AXFHLTTASA-N 2 1 198.310 0.735 10 30 ACEEMP C=CCC[C@@H](O)C[N@@H+]1CC[C@H]([NH3+])[C@@H]1C 923368463 630897268 /nfs/dbraw/zinc/89/72/68/630897268.db2.gz QAHCRRGEPPTKMB-AXFHLTTASA-N 2 1 198.310 0.735 10 30 ACEEMP C=CC[N@H+](C)C[C@@H]1CC2(C[NH2+]C2)CO1 923356165 630897352 /nfs/dbraw/zinc/89/73/52/630897352.db2.gz QQLCKHWPFPYDTM-JTQLQIEISA-N 2 1 196.294 0.483 10 30 ACEEMP C=CCC[C@H](O)C[N@H+]1CC[C@H]([NH3+])[C@@H]1C 923368464 630898055 /nfs/dbraw/zinc/89/80/55/630898055.db2.gz QAHCRRGEPPTKMB-DCAQKATOSA-N 2 1 198.310 0.735 10 30 ACEEMP C=CCC[C@H](O)C[N@@H+]1CC[C@H]([NH3+])[C@@H]1C 923368464 630898059 /nfs/dbraw/zinc/89/80/59/630898059.db2.gz QAHCRRGEPPTKMB-DCAQKATOSA-N 2 1 198.310 0.735 10 30 ACEEMP C=CC[N@H+](C)C[C@H]1CC2(C[NH2+]C2)CO1 923356166 630898263 /nfs/dbraw/zinc/89/82/63/630898263.db2.gz QQLCKHWPFPYDTM-SNVBAGLBSA-N 2 1 196.294 0.483 10 30 ACEEMP C=CC[N@H+]1C[C@@H]2CC[NH2+]C[C@@H]2C1 923516373 630899596 /nfs/dbraw/zinc/89/95/96/630899596.db2.gz BFXHNZOQFIOXFT-VHSXEESVSA-N 2 1 166.268 0.714 10 30 ACEEMP C=C(C)[C@H](CO)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 929313056 631088554 /nfs/dbraw/zinc/08/85/54/631088554.db2.gz PUNHIKPOZVXXRY-AXFHLTTASA-N 2 1 196.294 0.075 10 30 ACEEMP C=C(C)[C@@H](CO)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 929313059 631089355 /nfs/dbraw/zinc/08/93/55/631089355.db2.gz PUNHIKPOZVXXRY-OUAUKWLOSA-N 2 1 196.294 0.075 10 30 ACEEMP C#CCC[NH2+]C1CC[NH+](C)CC1 70191136 1224176657 /nfs/dbraw/zinc/17/66/57/1224176657.db2.gz HIYRELNNDPTMNA-UHFFFAOYSA-N 2 1 166.268 0.694 10 30 ACEEMP C[N@@H+](CCC#N)CC1CC[NH2+]CC1 86702826 1224179318 /nfs/dbraw/zinc/17/93/18/1224179318.db2.gz MRDOQHREXFINPR-UHFFFAOYSA-N 2 1 181.283 0.831 10 30 ACEEMP CC[C@@H](CC#N)[NH2+]C[C@H](C)C[NH3+] 308121384 1224294683 /nfs/dbraw/zinc/29/46/83/1224294683.db2.gz QHFPGUOQVKNUOX-BDAKNGLRSA-N 2 1 169.272 0.863 10 30 ACEEMP CC[C@H](CC#N)[NH2+]C[C@H](C)C[NH3+] 308121387 1224295049 /nfs/dbraw/zinc/29/50/49/1224295049.db2.gz QHFPGUOQVKNUOX-RKDXNWHRSA-N 2 1 169.272 0.863 10 30 ACEEMP CC[C@H](CC#N)[NH2+]C[C@@H](C)C[NH3+] 308121385 1224295124 /nfs/dbraw/zinc/29/51/24/1224295124.db2.gz QHFPGUOQVKNUOX-DTWKUNHWSA-N 2 1 169.272 0.863 10 30 ACEEMP CC[C@@H](CC#N)[NH2+]C[C@@H](C)C[NH3+] 308121386 1224295353 /nfs/dbraw/zinc/29/53/53/1224295353.db2.gz QHFPGUOQVKNUOX-IUCAKERBSA-N 2 1 169.272 0.863 10 30 ACEEMP CCC#C[C@@H](C)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 1307422234 1224431776 /nfs/dbraw/zinc/43/17/76/1224431776.db2.gz IZDCXGIDGDBZMM-UTUOFQBUSA-N 2 1 192.306 0.940 10 30 ACEEMP CCC#C[C@H](C)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 1307422232 1224432048 /nfs/dbraw/zinc/43/20/48/1224432048.db2.gz IZDCXGIDGDBZMM-SDDRHHMPSA-N 2 1 192.306 0.940 10 30 ACEEMP