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([NH3+])CC[NH+](C)CC1 675073264 537789083 /nfs/dbraw/zinc/78/90/83/537789083.db2.gz IEUQEESJQOGSCF-UHFFFAOYSA-N 2 0 152.241 0.433 10 30 ACEERP C#CCC1([NH3+])CC[NH2+]CC1 675073710 537789488 /nfs/dbraw/zinc/78/94/88/537789488.db2.gz MULUGBMJSQQARD-UHFFFAOYSA-N 2 0 138.214 0.091 10 30 ACEERP C#CCC1([NH3+])CC[NH+](CC)CC1 675073496 537789880 /nfs/dbraw/zinc/78/98/80/537789880.db2.gz KKBVDOXNCYYVLH-UHFFFAOYSA-N 2 0 166.268 0.823 10 30 ACEERP C#CCC1([NH3+])CC[NH+](C2CC2)CC1 675072665 537791142 /nfs/dbraw/zinc/79/11/42/537791142.db2.gz BYBBNWAISZFXGX-UHFFFAOYSA-N 2 0 178.279 0.965 10 30 ACEERP C#CC1(N)CC[NH+](C2CC2)CC1 685947620 537822202 /nfs/dbraw/zinc/82/22/02/537822202.db2.gz MVKWOWGYIROZPM-UHFFFAOYSA-N 2 0 164.252 0.575 10 30 ACEERP C=CCOCC[NH2+][C@@H]1CN(C)C[C@H]1C 389363593 538440918 /nfs/dbraw/zinc/44/09/18/538440918.db2.gz UCFSOSLTESGREB-GHMZBOCLSA-N 2 0 198.310 0.729 10 30 ACEERP C=CCOCC[NH2+][C@H]1CN(C)C[C@H]1C 389363594 538441231 /nfs/dbraw/zinc/44/12/31/538441231.db2.gz UCFSOSLTESGREB-MNOVXSKESA-N 2 0 198.310 0.729 10 30 ACEERP C=CCOCC[NH2+][C@H]1CN(C)C[C@@H]1C 389363595 538441238 /nfs/dbraw/zinc/44/12/38/538441238.db2.gz UCFSOSLTESGREB-QWRGUYRKSA-N 2 0 198.310 0.729 10 30 ACEERP C=CCOCC[NH2+][C@@H]1CN(C)C[C@@H]1C 389363596 538441216 /nfs/dbraw/zinc/44/12/16/538441216.db2.gz UCFSOSLTESGREB-WDEREUQCSA-N 2 0 198.310 0.729 10 30 ACEERP O=C[C@H]1C[NH2+]C[C@H](C2CC[NH2+]CC2)C1 675059759 541351074 /nfs/dbraw/zinc/35/10/74/541351074.db2.gz LGLKWUQAQCCTPS-MWLCHTKSSA-N 2 0 196.294 0.411 10 30 ACEERP O=C[C@@H]1C[NH2+]C[C@H](C2CC[NH2+]CC2)C1 675059757 541351132 /nfs/dbraw/zinc/35/11/32/541351132.db2.gz LGLKWUQAQCCTPS-GXSJLCMTSA-N 2 0 196.294 0.411 10 30 ACEERP O=C[C@@H]1C[NH2+]C[C@@H](C2CC[NH2+]CC2)C1 675059760 541351466 /nfs/dbraw/zinc/35/14/66/541351466.db2.gz LGLKWUQAQCCTPS-ONGXEEELSA-N 2 0 196.294 0.411 10 30 ACEERP O=C[C@H]1C[NH2+]C[C@@H](C2CC[NH2+]CC2)C1 675059758 541351505 /nfs/dbraw/zinc/35/15/05/541351505.db2.gz LGLKWUQAQCCTPS-KOLCDFICSA-N 2 0 196.294 0.411 10 30 ACEERP C#CCC[NH2+][C@@](C)(C[NH3+])CCOC 125229993 571909651 /nfs/dbraw/zinc/90/96/51/571909651.db2.gz YFGDSQSPPYEMOQ-SNVBAGLBSA-N 2 0 184.283 0.353 10 30 ACEERP C#CC[C@H](C)[NH2+][C@H](CCC[NH3+])COC 234737815 571921812 /nfs/dbraw/zinc/92/18/12/571921812.db2.gz WQTSIGVAVUUDOZ-WDEREUQCSA-N 2 0 198.310 0.742 10 30 ACEERP C=CC[NH2+]CCN1CC[N@H+](C)[C@@H](C)C1 82485230 572039794 /nfs/dbraw/zinc/03/97/94/572039794.db2.gz NPUCMXKBLXVIJT-NSHDSACASA-N 2 0 197.326 0.398 10 30 ACEERP C#CCCC[N@H+]1CC[C@](C)([NH3+])C1 405815357 757221925 /nfs/dbraw/zinc/22/19/25/757221925.db2.gz ZDBPCMXVJUMTIU-JTQLQIEISA-N 2 0 166.268 0.823 10 30 ACEERP C#CCCC[N@H+]1CC[C@@](C)([NH3+])C1 405815358 757233192 /nfs/dbraw/zinc/23/31/92/757233192.db2.gz ZDBPCMXVJUMTIU-SNVBAGLBSA-N 2 0 166.268 0.823 10 30 ACEERP C#CCC[N@H+]1CC[C@H](C[NH2+]C)C1 82419890 572026147 /nfs/dbraw/zinc/02/61/47/572026147.db2.gz RMGOXKMFDVVUGB-SNVBAGLBSA-N 2 0 166.268 0.551 10 30 ACEERP C=CC[N@@H+](CCO)C[C@@H]1C[NH2+]C[C@@H]1C 220162884 572128987 /nfs/dbraw/zinc/12/89/87/572128987.db2.gz WLOFHUGTYRPRPL-QWRGUYRKSA-N 2 0 198.310 0.322 10 30 ACEERP C=CC[N@@H+](CCOC)C[C@H]1C[C@@H]([NH3+])C1 693547762 757389716 /nfs/dbraw/zinc/38/97/16/757389716.db2.gz RYJRJSDEXGSVMV-PHIMTYICSA-N 2 0 198.310 0.858 10 30 ACEERP C=CC[N@@H+](C)C[C@H]1C[C@@H]([NH3+])C1 693566227 757392403 /nfs/dbraw/zinc/39/24/03/757392403.db2.gz CXAMVPXZMLZOAE-DTORHVGOSA-N 2 0 154.257 0.842 10 30 ACEERP C#C[C@H](CC)[N@@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 307273553 572417173 /nfs/dbraw/zinc/41/71/73/572417173.db2.gz WZRKVRAPAIDTTK-GRYCIOLGSA-N 2 0 192.306 0.940 10 30 ACEERP C[N@@H+]1CC[C@]2(CC[NH2+]C[C@H]2C#N)C1 250560966 572481401 /nfs/dbraw/zinc/48/14/01/572481401.db2.gz CLIKFVSUHFVECW-NXEZZACHSA-N 2 0 179.267 0.441 10 30 ACEERP C#CCCC[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2C1 306337583 572611818 /nfs/dbraw/zinc/61/18/18/572611818.db2.gz VGFOVMWPTWGDIG-RYUDHWBXSA-N 2 0 192.306 0.941 10 30 ACEERP C=C[C@@H](C)[NH2+]C[C@H](C)C[NH3+] 306423136 572662456 /nfs/dbraw/zinc/66/24/56/572662456.db2.gz AYYKBORDCSFTCI-HTQZYQBOSA-N 2 0 142.246 0.745 10 30 ACEERP CC(C)[C@@H](C)C[NH2+]CC#CC[NH3+] 717457042 573499674 /nfs/dbraw/zinc/49/96/74/573499674.db2.gz NABBSCJMRNBGIP-JTQLQIEISA-N 2 0 168.284 0.830 10 30 ACEERP C=CCOCC[NH2+][C@@H]1CC[C@H]([NH3+])C1 308203366 572930916 /nfs/dbraw/zinc/93/09/16/572930916.db2.gz WXEFIMGPINXYLV-VHSXEESVSA-N 2 0 184.283 0.658 10 30 ACEERP C#CC[N@@H+](CC)C[C@H]1CO[C@H](C[NH3+])C1 713812401 572979642 /nfs/dbraw/zinc/97/96/42/572979642.db2.gz POOVEWXLGVVVMA-QWRGUYRKSA-N 2 0 196.294 0.305 10 30 ACEERP C[NH+]1CCC([C@@H]([NH3+])CS)CC1 258205556 572996168 /nfs/dbraw/zinc/99/61/68/572996168.db2.gz PWHJZMZMKLORRE-QMMMGPOBSA-N 2 0 174.313 0.585 10 30 ACEERP C=C(C)CC[NH2+]CCC[NH3+] 104588171 573041760 /nfs/dbraw/zinc/04/17/60/573041760.db2.gz QLAMSOFPMFVZLD-UHFFFAOYSA-N 2 0 142.246 0.891 10 30 ACEERP CC(C)[N@@H+]1CC[C@H]([C@@H]([NH3+])CS)C1 257955421 573139395 /nfs/dbraw/zinc/13/93/95/573139395.db2.gz ATJOJENWFUGIAP-IUCAKERBSA-N 2 0 188.340 0.974 10 30 ACEERP CN1CC[C@@H]([NH3+])[C@H](CC#N)C1 258539191 573148156 /nfs/dbraw/zinc/14/81/56/573148156.db2.gz OGZLAUCYUCZFNX-HTQZYQBOSA-N 2 0 153.229 0.179 10 30 ACEERP C#CCC[C@H](CN(C)C)[NH2+]C 85799062 573148236 /nfs/dbraw/zinc/14/82/36/573148236.db2.gz LUEHHAGRYZDMOR-SECBINFHSA-N 2 0 154.257 0.549 10 30 ACEERP C[NH2+]CC#CC[C@@H]1CC[NH2+]C1 258236261 573163867 /nfs/dbraw/zinc/16/38/67/573163867.db2.gz PTALIGWJWGOXBT-SECBINFHSA-N 2 0 152.241 0.209 10 30 ACEERP [NH3+]C[C@@H](CS)[C@@H]1CC[NH2+]C1 258238792 573166358 /nfs/dbraw/zinc/16/63/58/573166358.db2.gz RVXIXAMCNRAOFY-RQJHMYQMSA-N 2 0 160.286 0.101 10 30 ACEERP C[NH2+]C(C)(C)C#CC#CC(C)(C)[NH2+]C 238306120 573186637 /nfs/dbraw/zinc/18/66/37/573186637.db2.gz RDZPKAHPHOSSIV-UHFFFAOYSA-N 2 0 192.306 0.989 10 30 ACEERP C[NH2+][C@H](CC#N)C1CC[NH+](C)CC1 259362102 573192910 /nfs/dbraw/zinc/19/29/10/573192910.db2.gz LCGKSHOWTUCTCJ-SNVBAGLBSA-N 2 0 181.283 0.830 10 30 ACEERP C[NH+]1CCC([C@@H]([NH3+])CCC#N)CC1 259377767 573218927 /nfs/dbraw/zinc/21/89/27/573218927.db2.gz KVUNSDZCWJJOCS-JTQLQIEISA-N 2 0 181.283 0.959 10 30 ACEERP C=C(CC[NH3+])C1CC[NH2+]CC1 258241810 573235400 /nfs/dbraw/zinc/23/54/00/573235400.db2.gz QBJZZVPEJVUVKX-UHFFFAOYSA-N 2 0 154.257 0.891 10 30 ACEERP N#CC[C@H]1CC[NH2+]CC[C@@H]1[NH3+] 258607048 573242257 /nfs/dbraw/zinc/24/22/57/573242257.db2.gz VKFQTGIZKCDNFQ-YUMQZZPRSA-N 2 0 153.229 0.227 10 30 ACEERP N#CC[C@H]1CC[NH2+]CC[C@H]1[NH3+] 258607013 573245543 /nfs/dbraw/zinc/24/55/43/573245543.db2.gz VKFQTGIZKCDNFQ-JGVFFNPUSA-N 2 0 153.229 0.227 10 30 ACEERP CCC(N)=[NH+]OCc1cncn1C 308321988 573246605 /nfs/dbraw/zinc/24/66/05/573246605.db2.gz ZFWPDVRBMZRKSG-UHFFFAOYSA-N 2 0 182.227 0.619 10 30 ACEERP C#CC[C@@H](CC)[NH2+][C@@H](C)C1C[NH2+]C1 686242555 573253877 /nfs/dbraw/zinc/25/38/77/573253877.db2.gz BTRKQEQPRFJAGY-GXSJLCMTSA-N 2 0 180.295 0.986 10 30 ACEERP C[NH+]1CCC([C@@H]([NH3+])CCS)CC1 259053272 573257698 /nfs/dbraw/zinc/25/76/98/573257698.db2.gz GLTMENRTSUPTPT-VIFPVBQESA-N 2 0 188.340 0.975 10 30 ACEERP C[C@@H](CC#N)[N@H+](C)CCC[C@H](O)C[NH3+] 308530956 573260021 /nfs/dbraw/zinc/26/00/21/573260021.db2.gz QODDITDZOITETD-UWVGGRQHSA-N 2 0 199.298 0.320 10 30 ACEERP C[C@H](CC#N)[N@H+](C)CCC[C@@H](O)C[NH3+] 308530954 573261157 /nfs/dbraw/zinc/26/11/57/573261157.db2.gz QODDITDZOITETD-NXEZZACHSA-N 2 0 199.298 0.320 10 30 ACEERP C#CC[C@H](C)[NH2+]C[C@H](O)C[N@@H+](C)CC 308530915 573261193 /nfs/dbraw/zinc/26/11/93/573261193.db2.gz QNJMELOCXQTACA-QWRGUYRKSA-N 2 0 198.310 0.300 10 30 ACEERP C=C(CC[NH3+])C[C@@H]1CC[NH2+]C1 258271313 573270468 /nfs/dbraw/zinc/27/04/68/573270468.db2.gz RWGCIURMFSKGSN-VIFPVBQESA-N 2 0 154.257 0.891 10 30 ACEERP C=C(C[NH3+])[C@@H]1CCCC[NH2+]1 258281669 573286337 /nfs/dbraw/zinc/28/63/37/573286337.db2.gz SOFXVBLZJKEGNC-QMMMGPOBSA-N 2 0 140.230 0.643 10 30 ACEERP C[NH2+]CC#C[C@@H]1CC[N@@H+](C(C)C)C1 258280034 573288413 /nfs/dbraw/zinc/28/84/13/573288413.db2.gz SNLLVCQIBHNBBB-LLVKDONJSA-N 2 0 180.295 0.940 10 30 ACEERP CC[N@@H+]1CC[C@H]([C@@H]([NH3+])CS)C1 257995439 573296689 /nfs/dbraw/zinc/29/66/89/573296689.db2.gz DLMCYWJXHVFELL-YUMQZZPRSA-N 2 0 174.313 0.585 10 30 ACEERP C[N@@H+]1CCCC[C@H]1CC#CC[NH3+] 258001087 573314369 /nfs/dbraw/zinc/31/43/69/573314369.db2.gz ALQCRUYSSXCTJM-SNVBAGLBSA-N 2 0 166.268 0.823 10 30 ACEERP C[C@@H](C#N)OCC[N@@H+]1CC[C@H](C[NH3+])C1 308549262 573328114 /nfs/dbraw/zinc/32/81/14/573328114.db2.gz PFMYLVAOBAZBSP-VHSXEESVSA-N 2 0 197.282 0.196 10 30 ACEERP C[C@H](C#N)OCC[N@@H+]1CC[C@@H](C[NH3+])C1 308549265 573328387 /nfs/dbraw/zinc/32/83/87/573328387.db2.gz PFMYLVAOBAZBSP-ZJUUUORDSA-N 2 0 197.282 0.196 10 30 ACEERP CC[N@@H+]1CC[C@H](CC#CC[NH2+]C)C1 258290446 573343771 /nfs/dbraw/zinc/34/37/71/573343771.db2.gz TYUXSSUYAXVICW-NSHDSACASA-N 2 0 180.295 0.941 10 30 ACEERP C#CC[N@H+]1CC[C@H]([NH3+])[C@H](C)[C@H]1C 86304046 573352201 /nfs/dbraw/zinc/35/22/01/573352201.db2.gz WRSUNMBCZIQXNY-BBBLOLIVSA-N 2 0 166.268 0.677 10 30 ACEERP C[C@H]1CN(CCO[C@H](C)C#N)C[C@H]1[NH3+] 308561341 573358808 /nfs/dbraw/zinc/35/88/08/573358808.db2.gz WDAYEDJZAHTVHR-IVZWLZJFSA-N 2 0 197.282 0.194 10 30 ACEERP [NH3+]C[C@@H](CS)C1CC[NH2+]CC1 258300336 573359504 /nfs/dbraw/zinc/35/95/04/573359504.db2.gz WMEQNMUSKZXFRY-QMMMGPOBSA-N 2 0 174.313 0.491 10 30 ACEERP N#Cc1ccc(CNCCC[NH3+])o1 135559474 573359511 /nfs/dbraw/zinc/35/95/11/573359511.db2.gz DBEQPRVUGIFUKR-UHFFFAOYSA-N 2 0 179.223 0.590 10 30 ACEERP C=C(C[NH3+])C[C@@H]1CC[NH2+]C1 258312428 573365400 /nfs/dbraw/zinc/36/54/00/573365400.db2.gz VNPABOXOTKMLBO-QMMMGPOBSA-N 2 0 140.230 0.501 10 30 ACEERP C=C(C[NH3+])C[C@H]1CC[NH2+]C1 258312426 573365480 /nfs/dbraw/zinc/36/54/80/573365480.db2.gz VNPABOXOTKMLBO-MRVPVSSYSA-N 2 0 140.230 0.501 10 30 ACEERP CC[N@@H+]1CC[C@@H]([C@H](C[NH3+])CS)C1 258334501 573416187 /nfs/dbraw/zinc/41/61/87/573416187.db2.gz YUUNJSGLOCCIAJ-RKDXNWHRSA-N 2 0 188.340 0.833 10 30 ACEERP CC[N@@H+]1CC[C@H]([C@@H](C[NH3+])CS)C1 258334499 573416284 /nfs/dbraw/zinc/41/62/84/573416284.db2.gz YUUNJSGLOCCIAJ-IUCAKERBSA-N 2 0 188.340 0.833 10 30 ACEERP CO[C@]1(C)CC[N@H+](CC#CC[NH3+])C1 717425946 573440681 /nfs/dbraw/zinc/44/06/81/573440681.db2.gz CYGQQNPRJUQPGC-SNVBAGLBSA-N 2 0 182.267 0.059 10 30 ACEERP CCO[C@H]1CC[N@H+](CC#CC[NH3+])C1 717425907 573443225 /nfs/dbraw/zinc/44/32/25/573443225.db2.gz CHDOYUVJGNOVEG-JTQLQIEISA-N 2 0 182.267 0.059 10 30 ACEERP CC(C)C1(C[NH2+]CC#CC[NH3+])CC1 717425906 573443573 /nfs/dbraw/zinc/44/35/73/573443573.db2.gz CGJMDINZLXNJKN-UHFFFAOYSA-N 2 0 180.295 0.974 10 30 ACEERP C=C(CC[NH2+]C)[C@H]1CCC[NH2+]1 258023554 573445739 /nfs/dbraw/zinc/44/57/39/573445739.db2.gz BSLNQMGJXKFHKO-SECBINFHSA-N 2 0 154.257 0.904 10 30 ACEERP C=C(CC[NH2+]C)[C@@H]1CCC[NH2+]1 258023558 573445863 /nfs/dbraw/zinc/44/58/63/573445863.db2.gz BSLNQMGJXKFHKO-VIFPVBQESA-N 2 0 154.257 0.904 10 30 ACEERP C=CC[NH2+]CCC1CC[NH2+]C1 258654095 573446091 /nfs/dbraw/zinc/44/60/91/573446091.db2.gz GEUGFXGTKDQFCT-UHFFFAOYSA-N 2 0 154.257 0.762 10 30 ACEERP [NH3+]CC#CCC1CC[NH2+]CC1 258352152 573451830 /nfs/dbraw/zinc/45/18/30/573451830.db2.gz YNIOKIGLHGSFFA-UHFFFAOYSA-N 2 0 152.241 0.338 10 30 ACEERP C=C(C[NH3+])C[C@H]1CCC[N@H+]1C 258359191 573454557 /nfs/dbraw/zinc/45/45/57/573454557.db2.gz ZBQQFKSZRULEFN-SECBINFHSA-N 2 0 154.257 0.986 10 30 ACEERP C[C@@H]1C[C@@H](C[NH2+]CC#CC[NH3+])[C@@H](C)O1 717428109 573454794 /nfs/dbraw/zinc/45/47/94/573454794.db2.gz ZVNNNXCZMJMSAM-MXWKQRLJSA-N 2 0 196.294 0.352 10 30 ACEERP CC1(C2([NH2+]CC#CC[NH3+])CC2)CC1 717438215 573459316 /nfs/dbraw/zinc/45/93/16/573459316.db2.gz XBDXOZWMLALOJH-UHFFFAOYSA-N 2 0 178.279 0.871 10 30 ACEERP CO[C@H](C)C[N@H+](CC#CC[NH3+])C(C)C 717438616 573459447 /nfs/dbraw/zinc/45/94/47/573459447.db2.gz ZYUZFEJNMIUGDA-LLVKDONJSA-N 2 0 198.310 0.694 10 30 ACEERP [NH3+]CC#CC[NH2+]CC[C@@H]1CCCO1 717438222 573460563 /nfs/dbraw/zinc/46/05/63/573460563.db2.gz XBOKDUVRYYDIEA-JTQLQIEISA-N 2 0 182.267 0.107 10 30 ACEERP C#CC[C@H](C)[NH2+][C@@H](CCC[NH3+])COC 234799564 571964095 /nfs/dbraw/zinc/96/40/95/571964095.db2.gz WQTSIGVAVUUDOZ-QWRGUYRKSA-N 2 0 198.310 0.742 10 30 ACEERP CC[C@@H]1C[N@H+](CC#CC[NH3+])CCS1 717441788 573464985 /nfs/dbraw/zinc/46/49/85/573464985.db2.gz DYDGPONNHUTHHC-SNVBAGLBSA-N 2 0 198.335 0.776 10 30 ACEERP CCOC1(C)CN(CC#CC[NH3+])C1 717453960 573493558 /nfs/dbraw/zinc/49/35/58/573493558.db2.gz MWLUFWYNYKFGSL-UHFFFAOYSA-N 2 0 182.267 0.059 10 30 ACEERP C=CC[N@@H+](CCO)CCC(C)(C)[NH3+] 220149904 572111773 /nfs/dbraw/zinc/11/17/73/572111773.db2.gz HAYBCNQWYKSSRB-UHFFFAOYSA-N 2 0 186.299 0.594 10 30 ACEERP CCO[C@H]1CCC[N@H+](CC#CC[NH3+])C1 717457795 573498267 /nfs/dbraw/zinc/49/82/67/573498267.db2.gz ZEFHNRDROVRKBP-NSHDSACASA-N 2 0 196.294 0.449 10 30 ACEERP C#CC[N@H+](CC1CC1)C[C@@H](C)C[NH3+] 130246243 573499165 /nfs/dbraw/zinc/49/91/65/573499165.db2.gz KSSQPQFOWPLXQT-JTQLQIEISA-N 2 0 180.295 0.926 10 30 ACEERP C#CCNC1(C[NH3+])CC[NH+](CC)CC1 83759080 572387242 /nfs/dbraw/zinc/38/72/42/572387242.db2.gz WTBLOOMXCKQFSD-UHFFFAOYSA-N 2 0 195.310 0.022 10 30 ACEERP C#CC[N@H+](C)CC[C@@H]1CCC[NH2+]C1 130297809 573512097 /nfs/dbraw/zinc/51/20/97/573512097.db2.gz CZBBFEIMDNBBMC-NSHDSACASA-N 2 0 180.295 0.941 10 30 ACEERP C#CC[N@@H+](CC)C[C@H]1CC[C@H](C[NH3+])O1 130384307 573513905 /nfs/dbraw/zinc/51/39/05/573513905.db2.gz XIDJAKOTJYMBPX-GHMZBOCLSA-N 2 0 196.294 0.448 10 30 ACEERP C=C(C[NH3+])CN1CCC[N@@H+](CC)CC1 307860705 572663307 /nfs/dbraw/zinc/66/33/07/572663307.db2.gz KRPSKWISBXIVTP-UHFFFAOYSA-N 2 0 197.326 0.529 10 30 ACEERP C#CC[N@H+](CC)CC[C@H](C)C[NH3+] 130412751 573531620 /nfs/dbraw/zinc/53/16/20/573531620.db2.gz GDPQEEUDVFTGLF-JTQLQIEISA-N 2 0 168.284 0.926 10 30 ACEERP C#C[C@H](C)N[C@]1(C[NH3+])C[C@H](C)[C@@H]1C 306557792 572700500 /nfs/dbraw/zinc/70/05/00/572700500.db2.gz JJJLSNGWWYPUGK-NAKRPEOUSA-N 2 0 180.295 0.971 10 30 ACEERP C#CC[N@@H+](CC)C[C@@H]1OCC[C@H]1C[NH3+] 715302137 573536545 /nfs/dbraw/zinc/53/65/45/573536545.db2.gz RHUCKBDVKBFVHL-QWRGUYRKSA-N 2 0 196.294 0.305 10 30 ACEERP CSCCC[N@H+](C)CC#CC[NH3+] 717471213 573536636 /nfs/dbraw/zinc/53/66/36/573536636.db2.gz ABDGAJCRTXZUOK-UHFFFAOYSA-N 2 0 186.324 0.633 10 30 ACEERP C[N@@H+]1CCC[C@H]([C@@H]([NH3+])CCS)C1 259105202 573541669 /nfs/dbraw/zinc/54/16/69/573541669.db2.gz KCMMEJRIKBNOIC-IUCAKERBSA-N 2 0 188.340 0.975 10 30 ACEERP C=C(CC[NH3+])[C@@H]1CCC[N@H+]1C 258056634 573541685 /nfs/dbraw/zinc/54/16/85/573541685.db2.gz DMBHPUONNLBJBF-VIFPVBQESA-N 2 0 154.257 0.986 10 30 ACEERP CO[C@H](C[NH2+]CC#CC[NH3+])C1CCC1 717476148 573541710 /nfs/dbraw/zinc/54/17/10/573541710.db2.gz JPSOYSWQJBEMEZ-LLVKDONJSA-N 2 0 196.294 0.353 10 30 ACEERP C=C[C@H](CO)[NH2+][C@@H](C)C[C@H]1CCC[NH2+]1 717477207 573541731 /nfs/dbraw/zinc/54/17/31/573541731.db2.gz XJOIJROQEQYLSV-HBNTYKKESA-N 2 0 198.310 0.654 10 30 ACEERP C=C[C@H](CO)[NH2+][C@H](C)C[C@H]1CCC[NH2+]1 717477206 573545635 /nfs/dbraw/zinc/54/56/35/573545635.db2.gz XJOIJROQEQYLSV-GMTAPVOTSA-N 2 0 198.310 0.654 10 30 ACEERP C=C[C@H](CO)[NH2+][C@H](C)C[C@@H]1CCC[NH2+]1 717477208 573545864 /nfs/dbraw/zinc/54/58/64/573545864.db2.gz XJOIJROQEQYLSV-MXWKQRLJSA-N 2 0 198.310 0.654 10 30 ACEERP CC[C@H]1C[C@@H]([N@H+](C)CC#CC[NH3+])CO1 717478269 573549285 /nfs/dbraw/zinc/54/92/85/573549285.db2.gz LQEOXGAEMMPOBM-MNOVXSKESA-N 2 0 196.294 0.448 10 30 ACEERP C#CC[N@H+](CC)CC[C@@H]1C[NH2+]CCO1 130375815 573559741 /nfs/dbraw/zinc/55/97/41/573559741.db2.gz WNQIHHIINNFWHV-LLVKDONJSA-N 2 0 196.294 0.320 10 30 ACEERP C#CC[N@@H+](CC)CC1(C[NH3+])CC1 130377132 573559867 /nfs/dbraw/zinc/55/98/67/573559867.db2.gz UXKPLAQWIFDDFN-UHFFFAOYSA-N 2 0 166.268 0.680 10 30 ACEERP C#CC[N@@H+](CC)C[C@@H](C)C[NH3+] 130365539 573563730 /nfs/dbraw/zinc/56/37/30/573563730.db2.gz FFPKOLQQYXYQOD-VIFPVBQESA-N 2 0 154.257 0.536 10 30 ACEERP CC[N@H+](CC#CC[NH3+])C1CCOCC1 717486304 573563779 /nfs/dbraw/zinc/56/37/79/573563779.db2.gz SXLLJCICDIBQNF-UHFFFAOYSA-N 2 0 196.294 0.449 10 30 ACEERP 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NDRZBHVDLYZQLZ-UHFFFAOYSA-N 2 0 196.294 0.449 10 30 ACEERP C[C@@H]1O[C@H](C)C[C@H]1[N@H+](C)CC#CC[NH3+] 717457689 573495706 /nfs/dbraw/zinc/49/57/06/573495706.db2.gz YDKOWUOJICRBJH-OUAUKWLOSA-N 2 0 196.294 0.446 10 30 ACEERP CCC1(C[NH2+]CC#CC[NH3+])CC1 717457071 573495928 /nfs/dbraw/zinc/49/59/28/573495928.db2.gz NFHNBKMNRAVZMY-UHFFFAOYSA-N 2 0 166.268 0.728 10 30 ACEERP C=CCCC[N@@H+](C)CC#CC[NH3+] 717457135 573495970 /nfs/dbraw/zinc/49/59/70/573495970.db2.gz OFNVOVYVVIODTH-UHFFFAOYSA-N 2 0 166.268 0.847 10 30 ACEERP C=C(C[NH3+])C[N@@H+](C)C[C@@H](C)COC 308397800 573502871 /nfs/dbraw/zinc/50/28/71/573502871.db2.gz GFOQETNFNHURGQ-SNVBAGLBSA-N 2 0 186.299 0.716 10 30 ACEERP C#CC[C@H](C)[NH2+]CC(C)(C)C(=[NH2+])NO 405103076 573502902 /nfs/dbraw/zinc/50/29/02/573502902.db2.gz OAOCBLHWEULVKI-QMMMGPOBSA-N 2 0 197.282 0.970 10 30 ACEERP C=C(C[NH3+])C[N@@H+](C)C[C@H](C)COC 308397799 573503170 /nfs/dbraw/zinc/50/31/70/573503170.db2.gz GFOQETNFNHURGQ-JTQLQIEISA-N 2 0 186.299 0.716 10 30 ACEERP 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/nfs/dbraw/zinc/51/44/04/573514404.db2.gz RSKXBLJAHFAVMZ-QMMMGPOBSA-N 2 0 154.257 0.760 10 30 ACEERP C#CCN(C)C[C@](C)([NH3+])C1CC1 130314080 573542772 /nfs/dbraw/zinc/54/27/72/573542772.db2.gz USIYVEMJGRLYEI-JTQLQIEISA-N 2 0 166.268 0.679 10 30 ACEERP C=C[C@H](CO)[NH2+][C@H](C)C1CC[NH2+]CC1 717476144 573542053 /nfs/dbraw/zinc/54/20/53/573542053.db2.gz JOUFIDLOUFUAKS-MWLCHTKSSA-N 2 0 198.310 0.511 10 30 ACEERP C#CC[N@@H+](C)C[C@@H]1CCC[C@@H]1C[NH3+] 130307928 573542116 /nfs/dbraw/zinc/54/21/16/573542116.db2.gz HQQYITLDUWDZPU-MNOVXSKESA-N 2 0 180.295 0.926 10 30 ACEERP C=C[C@H](CO)[NH2+][C@@H](C)C[C@@H]1CCC[NH2+]1 717477205 573542208 /nfs/dbraw/zinc/54/22/08/573542208.db2.gz XJOIJROQEQYLSV-AXFHLTTASA-N 2 0 198.310 0.654 10 30 ACEERP C#CC[N@@H+](C)CC[C@@H](C)C[NH3+] 130346054 573555732 /nfs/dbraw/zinc/55/57/32/573555732.db2.gz UMCCIGMPPDYAME-SECBINFHSA-N 2 0 154.257 0.536 10 30 ACEERP [NH3+]CC#CC[N@@H+]1CCCC2(CC2)C1 717486480 573567661 /nfs/dbraw/zinc/56/76/61/573567661.db2.gz VMBCXGVIVKBIID-UHFFFAOYSA-N 2 0 178.279 0.825 10 30 ACEERP C[N@H+](CC#CC[NH3+])C[C@H]1CCCS1 717486689 573567111 /nfs/dbraw/zinc/56/71/11/573567111.db2.gz YHYDCSITNWBDDL-SNVBAGLBSA-N 2 0 198.335 0.776 10 30 ACEERP C[N@@H+]1CC[C@@H](CC[NH2+]CCS)C1 258808588 573588807 /nfs/dbraw/zinc/58/88/07/573588807.db2.gz FADFBOMVSHAYLJ-SECBINFHSA-N 2 0 188.340 0.848 10 30 ACEERP C[N@@H+]1CC[C@@H]([C@@H](C[NH3+])CS)C1 258070143 573613047 /nfs/dbraw/zinc/61/30/47/573613047.db2.gz IQLXDXOLNAOZOH-SFYZADRCSA-N 2 0 174.313 0.443 10 30 ACEERP CCCCN(C(=[NH2+])NC(N)=[NH2+])C1CC1 215544704 573627383 /nfs/dbraw/zinc/62/73/83/573627383.db2.gz MXIHFIPIEXQHKM-UHFFFAOYSA-N 2 0 197.286 0.459 10 30 ACEERP CC[C@@H](C)N(CC)C(=[NH2+])NC(N)=[NH2+] 215531289 573627393 /nfs/dbraw/zinc/62/73/93/573627393.db2.gz MMUVAYODLRZFGG-ZCFIWIBFSA-N 2 0 185.275 0.315 10 30 ACEERP CC[C@H](C)CN(C)C(=[NH2+])NC(N)=[NH2+] 215531819 573627436 /nfs/dbraw/zinc/62/74/36/573627436.db2.gz DAZYYNWVNCMJMC-LURJTMIESA-N 2 0 185.275 0.172 10 30 ACEERP CC(C)C[C@H](C)N(C)C(=[NH2+])NC(N)=[NH2+] 215542153 573628630 /nfs/dbraw/zinc/62/86/30/573628630.db2.gz COOHQBHARLTCRU-ZETCQYMHSA-N 2 0 199.302 0.561 10 30 ACEERP CCCN(C(=[NH2+])NC(N)=[NH2+])C1CC1 215538240 573629901 /nfs/dbraw/zinc/62/99/01/573629901.db2.gz LXGWINYJTDJZHZ-UHFFFAOYSA-N 2 0 183.259 0.069 10 30 ACEERP CCC(CC)N(C)C(=[NH2+])NC(N)=[NH2+] 215541301 573630382 /nfs/dbraw/zinc/63/03/82/573630382.db2.gz YMSNNYZMONHGDI-UHFFFAOYSA-N 2 0 185.275 0.315 10 30 ACEERP C=C(C[NH3+])C1CC[NH+](C)CC1 258080817 573655013 /nfs/dbraw/zinc/65/50/13/573655013.db2.gz FTXYEZUVRPXLAS-UHFFFAOYSA-N 2 0 154.257 0.843 10 30 ACEERP C#C[C@H](CC)[NH2+][C@@H](C)C1C[NH2+]C1 686248475 573668108 /nfs/dbraw/zinc/66/81/08/573668108.db2.gz RXGPTSHLJDIANT-WCBMZHEXSA-N 2 0 166.268 0.596 10 30 ACEERP C=C1C[NH+](C[C@@H](C)C2C[NH2+]C2)C1 642833721 573675596 /nfs/dbraw/zinc/67/55/96/573675596.db2.gz WRFJJHHUCDDYRI-SECBINFHSA-N 2 0 166.268 0.714 10 30 ACEERP C[C@H]1C[N@H+](CCCC#N)CC[C@@H]1[NH3+] 86886851 573676118 /nfs/dbraw/zinc/67/61/18/573676118.db2.gz WCZGCHUQSXIGDX-UWVGGRQHSA-N 2 0 181.283 0.959 10 30 ACEERP C[C@@H]1C[N@H+](CCCC#N)CC[C@@H]1[NH3+] 86886846 573678577 /nfs/dbraw/zinc/67/85/77/573678577.db2.gz WCZGCHUQSXIGDX-ZJUUUORDSA-N 2 0 181.283 0.959 10 30 ACEERP C=C(C[NH3+])[C@@H]1CCC[N@@H+](C)C1 258092704 573685940 /nfs/dbraw/zinc/68/59/40/573685940.db2.gz GOTRYPZPWYYOPO-SECBINFHSA-N 2 0 154.257 0.843 10 30 ACEERP CC[N@@H+]1CCCC[C@@H]1C#CC[NH3+] 258094993 573710681 /nfs/dbraw/zinc/71/06/81/573710681.db2.gz GSJDUKRDKCKKLU-SNVBAGLBSA-N 2 0 166.268 0.823 10 30 ACEERP CC[N@@H+]1CC[C@@H](C#CC[NH2+]C)C1 258104741 573723396 /nfs/dbraw/zinc/72/33/96/573723396.db2.gz HGXSIXBXJPCIFZ-SNVBAGLBSA-N 2 0 166.268 0.551 10 30 ACEERP C#CC[N@@H+](C)[C@H](C)CCC[NH2+]C 130887887 573723761 /nfs/dbraw/zinc/72/37/61/573723761.db2.gz NHUDYFZXQCKGSX-SNVBAGLBSA-N 2 0 168.284 0.940 10 30 ACEERP C#CC[N@@H+](CC)[C@@H](C)CC[NH3+] 130911681 573727869 /nfs/dbraw/zinc/72/78/69/573727869.db2.gz DINGWQAHZXUFFY-VIFPVBQESA-N 2 0 154.257 0.679 10 30 ACEERP C=C(C[NH3+])C[C@H]1CC[N@@H+](C)C1 258109292 573728268 /nfs/dbraw/zinc/72/82/68/573728268.db2.gz HQRKUTSKJWEUBA-SECBINFHSA-N 2 0 154.257 0.843 10 30 ACEERP C[C@@H]1C[C@@H](C[NH3+])C[N@@H+]1CCCC#N 126955049 573730698 /nfs/dbraw/zinc/73/06/98/573730698.db2.gz LQUJQXNUDQOMQE-ZJUUUORDSA-N 2 0 181.283 0.959 10 30 ACEERP CC[C@H](C#N)SC(=[NH2+])NC(N)=[NH2+] 215754585 573730747 /nfs/dbraw/zinc/73/07/47/573730747.db2.gz AUHYGZYDABMZLC-SCSAIBSYSA-N 2 0 185.256 0.230 10 30 ACEERP C#CC[N@@H+](CC)[C@H](C)CC[NH2+]C 130905178 573730984 /nfs/dbraw/zinc/73/09/84/573730984.db2.gz VPCVNXKWGPZZEC-SNVBAGLBSA-N 2 0 168.284 0.940 10 30 ACEERP C[C@H]1CCCC[N@@H+]1CC#CC[NH3+] 238489086 573736282 /nfs/dbraw/zinc/73/62/82/573736282.db2.gz MJEHSINFXKDVBM-JTQLQIEISA-N 2 0 166.268 0.823 10 30 ACEERP CC[C@@H](C)CSC(=[NH2+])NC(N)=[NH2+] 215782256 573742627 /nfs/dbraw/zinc/74/26/27/573742627.db2.gz VWKJBSJBRICOFZ-RXMQYKEDSA-N 2 0 188.300 0.974 10 30 ACEERP 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/nfs/dbraw/zinc/77/49/65/573774965.db2.gz ITCVWNNZTHRBJN-LLVKDONJSA-N 2 0 195.310 0.057 10 30 ACEERP C=C(CN1CC[NH2+]CC1)[C@H]1CC[NH2+]C1 258127581 573776308 /nfs/dbraw/zinc/77/63/08/573776308.db2.gz ITCVWNNZTHRBJN-NSHDSACASA-N 2 0 195.310 0.057 10 30 ACEERP C#CCC[NH2+][C@@H](C)C1C[NH2+]C1 686244403 573792163 /nfs/dbraw/zinc/79/21/63/573792163.db2.gz GENHLXJYKVMFHQ-QMMMGPOBSA-N 2 0 152.241 0.207 10 30 ACEERP C#C[C@@H](C)[NH2+][C@@H](C)C1C[NH2+]C1 686244468 573792877 /nfs/dbraw/zinc/79/28/77/573792877.db2.gz IAYYJNNFRBIWCZ-SFYZADRCSA-N 2 0 152.241 0.206 10 30 ACEERP C=CC[NH2+][C@@H]1CCC[C@H]1[NH3+] 258952755 573802334 /nfs/dbraw/zinc/80/23/34/573802334.db2.gz LSKKVXFQIDOGJY-HTQZYQBOSA-N 2 0 140.230 0.642 10 30 ACEERP C[NH2+]CC#C[C@@H]1CCCC[N@@H+]1C 258132271 573802341 /nfs/dbraw/zinc/80/23/41/573802341.db2.gz JAYHGGDMHSWMSC-JTQLQIEISA-N 2 0 166.268 0.694 10 30 ACEERP C=CC[NH2+][C@H]1CCC[C@H]1[NH3+] 258952762 573802482 /nfs/dbraw/zinc/80/24/82/573802482.db2.gz LSKKVXFQIDOGJY-SFYZADRCSA-N 2 0 140.230 0.642 10 30 ACEERP C=CC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 258952758 573802566 /nfs/dbraw/zinc/80/25/66/573802566.db2.gz LSKKVXFQIDOGJY-JGVFFNPUSA-N 2 0 140.230 0.642 10 30 ACEERP C[NH2+]CC#C[C@H]1CCCC[N@@H+]1C 258132275 573806301 /nfs/dbraw/zinc/80/63/01/573806301.db2.gz JAYHGGDMHSWMSC-SNVBAGLBSA-N 2 0 166.268 0.694 10 30 ACEERP C=CC[NH2+]C(C)(C)CC[NH3+] 258959006 573806341 /nfs/dbraw/zinc/80/63/41/573806341.db2.gz MLNBSFUVHCYEEW-UHFFFAOYSA-N 2 0 142.246 0.889 10 30 ACEERP C=C(C[NH3+])[C@H]1CCC[NH2+]C1 258138793 573809673 /nfs/dbraw/zinc/80/96/73/573809673.db2.gz JPMQOYJGFZRGPT-QMMMGPOBSA-N 2 0 140.230 0.501 10 30 ACEERP C[NH+]1CCC(C[NH2+]CCS)CC1 258961149 573812452 /nfs/dbraw/zinc/81/24/52/573812452.db2.gz VUVWSFZDAUZLLW-UHFFFAOYSA-N 2 0 188.340 0.848 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CC[NH2+][C@@H](C)C1 235657563 573827324 /nfs/dbraw/zinc/82/73/24/573827324.db2.gz AEMHVLBWSPPICZ-QWRGUYRKSA-N 2 0 180.295 0.940 10 30 ACEERP C=CC[N@@H+](C)C[C@H]1COC[C@H]1[NH2+]C 131428768 573829817 /nfs/dbraw/zinc/82/98/17/573829817.db2.gz BENABCVWVKIJJI-VHSXEESVSA-N 2 0 184.283 0.339 10 30 ACEERP C=C(C)COCC[NH2+][C@H]1CCN(C)C1 131396499 573830107 /nfs/dbraw/zinc/83/01/07/573830107.db2.gz KOZNTPHLTXTWIQ-NSHDSACASA-N 2 0 198.310 0.873 10 30 ACEERP C[N@@H+]1CCCC[C@H]1C#CC[NH3+] 258161311 573850976 /nfs/dbraw/zinc/85/09/76/573850976.db2.gz KYJDAMYUXYMMRA-VIFPVBQESA-N 2 0 152.241 0.433 10 30 ACEERP CC[N@@H+]1CCC[C@H](C#CC[NH3+])C1 258163694 573857214 /nfs/dbraw/zinc/85/72/14/573857214.db2.gz LCJZHFPKNOIZTE-JTQLQIEISA-N 2 0 166.268 0.680 10 30 ACEERP C[NH2+]CC#CC[C@H]1CC[N@H+](C)C1 258156461 573860048 /nfs/dbraw/zinc/86/00/48/573860048.db2.gz KRKAXNPTNITZOR-JTQLQIEISA-N 2 0 166.268 0.551 10 30 ACEERP C=CC[N@H+](CC)CCOCC[NH3+] 131503363 573864703 /nfs/dbraw/zinc/86/47/03/573864703.db2.gz RNXJOURVEBXEFH-UHFFFAOYSA-N 2 0 172.272 0.470 10 30 ACEERP C=CC[NH2+][C@@](C)(C[NH3+])C[C@H]1CCOC1 689863341 573879226 /nfs/dbraw/zinc/87/92/26/573879226.db2.gz IRCNZWKDNJPIBH-GHMZBOCLSA-N 2 0 198.310 0.906 10 30 ACEERP C=CCC[NH2+]C[C@H](O)C[N@@H+](C)CC 393568669 573879497 /nfs/dbraw/zinc/87/94/97/573879497.db2.gz RJIPUEIYDQAGDO-JTQLQIEISA-N 2 0 186.299 0.465 10 30 ACEERP C=CCN(CC)C[C@@H]([NH3+])CCOC 131483002 573880766 /nfs/dbraw/zinc/88/07/66/573880766.db2.gz SDLGXZJOHHCYGS-JTQLQIEISA-N 2 0 186.299 0.858 10 30 ACEERP [NH3+]C1(C#CC[NH+]2CCCCC2)CC1 238553445 573883244 /nfs/dbraw/zinc/88/32/44/573883244.db2.gz UZFOBEDLIIKYEG-UHFFFAOYSA-N 2 0 178.279 0.967 10 30 ACEERP C=C[C@H](CO)[NH2+][C@H](C)CCC[NH3+] 717570373 573889738 /nfs/dbraw/zinc/88/97/38/573889738.db2.gz JKYNSLLHPAFITR-RKDXNWHRSA-N 2 0 172.272 0.250 10 30 ACEERP C=CC[N@H+](C[C@@H]1COC[C@@H]1[NH3+])C(C)C 131618843 573895724 /nfs/dbraw/zinc/89/57/24/573895724.db2.gz HVNLEGDDARMWBD-MNOVXSKESA-N 2 0 198.310 0.857 10 30 ACEERP C=CC[C@@H](C)[N@H+](C)CCOCC[NH3+] 715051983 573896370 /nfs/dbraw/zinc/89/63/70/573896370.db2.gz GGNRPWYLYMSALP-SNVBAGLBSA-N 2 0 186.299 0.858 10 30 ACEERP C=CC[C@H](C)[N@H+](C)CCOCC[NH3+] 715051981 573898445 /nfs/dbraw/zinc/89/84/45/573898445.db2.gz GGNRPWYLYMSALP-JTQLQIEISA-N 2 0 186.299 0.858 10 30 ACEERP C[NH2+]CC#CC[C@@H]1CCC[N@H+](C)C1 258175254 573900577 /nfs/dbraw/zinc/90/05/77/573900577.db2.gz LTRNGOJQOFFETC-LLVKDONJSA-N 2 0 180.295 0.941 10 30 ACEERP C=CC[N@@H+](CCC)C[C@@H]1COC[C@@H]1[NH3+] 131569962 573902304 /nfs/dbraw/zinc/90/23/04/573902304.db2.gz SPYYVHGUPQGFFV-MNOVXSKESA-N 2 0 198.310 0.858 10 30 ACEERP C=CC[N@H+](CCC)CCOCC[NH3+] 131560413 573904416 /nfs/dbraw/zinc/90/44/16/573904416.db2.gz FECPTSJLGOIUHJ-UHFFFAOYSA-N 2 0 186.299 0.860 10 30 ACEERP C[N@@H+]1CCC[C@H]([C@H]([NH3+])CS)C1 259000695 573906256 /nfs/dbraw/zinc/90/62/56/573906256.db2.gz BIPKFYVDBVLTMN-JGVFFNPUSA-N 2 0 174.313 0.585 10 30 ACEERP C[N@@H+]1CCC[C@@H]([C@@H]([NH3+])CS)C1 259000696 573906573 /nfs/dbraw/zinc/90/65/73/573906573.db2.gz BIPKFYVDBVLTMN-SFYZADRCSA-N 2 0 174.313 0.585 10 30 ACEERP C[NH2+][C@@H](CS)[C@@H]1CCC[N@H+](C)C1 259000856 573908764 /nfs/dbraw/zinc/90/87/64/573908764.db2.gz BKRNLGFJXBYLPW-BDAKNGLRSA-N 2 0 188.340 0.846 10 30 ACEERP C[NH2+][C@H](CS)[C@H]1CCC[N@H+](C)C1 259000858 573909002 /nfs/dbraw/zinc/90/90/02/573909002.db2.gz BKRNLGFJXBYLPW-DTWKUNHWSA-N 2 0 188.340 0.846 10 30 ACEERP C[NH2+][C@H](CS)[C@@H]1CCC[N@H+](C)C1 259000864 573909194 /nfs/dbraw/zinc/90/91/94/573909194.db2.gz BKRNLGFJXBYLPW-RKDXNWHRSA-N 2 0 188.340 0.846 10 30 ACEERP C[NH+](C)C1CCC(N=NC(N)=[NH2+])CC1 715198886 573911160 /nfs/dbraw/zinc/91/11/60/573911160.db2.gz IJROSGNWTCCYTR-UHFFFAOYSA-N 2 0 197.286 0.330 10 30 ACEERP C=CC[N@H+]1CC[C@@](C[NH3+])(N(C)C)C1 259236510 573913404 /nfs/dbraw/zinc/91/34/04/573913404.db2.gz HSXYXRSEYVFKBJ-JTQLQIEISA-N 2 0 183.299 0.137 10 30 ACEERP C#CC1=C(C)[C@H]([NH3+])C[C@@H]([NH3+])C1 238185294 573916662 /nfs/dbraw/zinc/91/66/62/573916662.db2.gz GADWIYFNGPXXFI-DTWKUNHWSA-N 2 0 150.225 0.385 10 30 ACEERP C#CC1=C(C)[C@@H]([NH3+])C[C@H]([NH3+])C1 238185156 573916921 /nfs/dbraw/zinc/91/69/21/573916921.db2.gz GADWIYFNGPXXFI-BDAKNGLRSA-N 2 0 150.225 0.385 10 30 ACEERP C=CC[N@H+]1CC[C@](C[NH3+])(N(C)C)C1 259236512 573917030 /nfs/dbraw/zinc/91/70/30/573917030.db2.gz HSXYXRSEYVFKBJ-SNVBAGLBSA-N 2 0 183.299 0.137 10 30 ACEERP C[NH2+][C@@H](CCS)[C@@H]1CC[N@H+](C)C1 259012391 573922930 /nfs/dbraw/zinc/92/29/30/573922930.db2.gz CHKPWNQIESZVBE-BDAKNGLRSA-N 2 0 188.340 0.846 10 30 ACEERP C#CCCC[N@@H+]1CCO[C@H](CC[NH3+])C1 238552822 573932328 /nfs/dbraw/zinc/93/23/28/573932328.db2.gz WHJUSTIZEUTJME-LLVKDONJSA-N 2 0 196.294 0.449 10 30 ACEERP C=CCC[N@@H+]1CCO[C@H](CC[NH3+])C1 238552797 573933092 /nfs/dbraw/zinc/93/30/92/573933092.db2.gz AUFRUGFGSGJGHU-SNVBAGLBSA-N 2 0 184.283 0.612 10 30 ACEERP C=C(CC[NH3+])[C@@H]1CCC[NH2+]1 258187083 573942475 /nfs/dbraw/zinc/94/24/75/573942475.db2.gz MIVHNVGWNWRYNJ-QMMMGPOBSA-N 2 0 140.230 0.643 10 30 ACEERP C[NH2+][C@H](CS)C1CC[NH+](C)CC1 259247105 573942938 /nfs/dbraw/zinc/94/29/38/573942938.db2.gz SVNPWTNSLHUCOI-SECBINFHSA-N 2 0 188.340 0.846 10 30 ACEERP C[NH2+][C@@H](CS)C1CC[NH+](C)CC1 259247108 573943076 /nfs/dbraw/zinc/94/30/76/573943076.db2.gz SVNPWTNSLHUCOI-VIFPVBQESA-N 2 0 188.340 0.846 10 30 ACEERP C=C(C[NH3+])C[C@H]1CCC[NH2+]C1 258185188 573944721 /nfs/dbraw/zinc/94/47/21/573944721.db2.gz MGBFYCXFYYBSGQ-SECBINFHSA-N 2 0 154.257 0.891 10 30 ACEERP C=C(CC[NH3+])[C@H]1CCC[NH2+]1 258187080 573945093 /nfs/dbraw/zinc/94/50/93/573945093.db2.gz MIVHNVGWNWRYNJ-MRVPVSSYSA-N 2 0 140.230 0.643 10 30 ACEERP CC1CNC(NC(=[NH2+])NC(C)C)=[NH+]C1 238203950 573945556 /nfs/dbraw/zinc/94/55/56/573945556.db2.gz HUXZFNCVMYOBQB-UHFFFAOYSA-N 2 0 197.286 0.104 10 30 ACEERP C=C(C[NH3+])C[C@@H]1CCC[NH2+]C1 258185191 573945730 /nfs/dbraw/zinc/94/57/30/573945730.db2.gz MGBFYCXFYYBSGQ-VIFPVBQESA-N 2 0 154.257 0.891 10 30 ACEERP C[NH+](C)CC1CC[NH+](C[C@@H]2CO2)CC1 42393024 573947470 /nfs/dbraw/zinc/94/74/70/573947470.db2.gz STSWPEHWSAJGBI-LLVKDONJSA-N 2 0 198.310 0.659 10 30 ACEERP C=CC[C@H](CO)[NH2+][C@@H](C)C1C[NH2+]C1 686251458 573951571 /nfs/dbraw/zinc/95/15/71/573951571.db2.gz KHRJJRYEDJFOCA-WCBMZHEXSA-N 2 0 184.283 0.121 10 30 ACEERP C=C(CC)C[NH2+]CCC[NH3+] 85058298 573962682 /nfs/dbraw/zinc/96/26/82/573962682.db2.gz MNLAMUOTNUUSSW-UHFFFAOYSA-N 2 0 142.246 0.891 10 30 ACEERP C[C@](N)(C#N)CCCN1CCOCC1 45306707 573967531 /nfs/dbraw/zinc/96/75/31/573967531.db2.gz UFBNDLQVEDBIIA-SNVBAGLBSA-N 2 0 197.282 0.340 10 30 ACEERP CC[N@H+](C)CCC[C@](C)(N)C#N 45309013 573967633 /nfs/dbraw/zinc/96/76/33/573967633.db2.gz SVGQQMMTLYLGGS-VIFPVBQESA-N 2 0 169.272 0.959 10 30 ACEERP C[C@@](N)(C#N)CCCN1CCOCC1 45306709 573969443 /nfs/dbraw/zinc/96/94/43/573969443.db2.gz UFBNDLQVEDBIIA-JTQLQIEISA-N 2 0 197.282 0.340 10 30 ACEERP CC[N@H+](C)CCC[C@@](C)(N)C#N 45309016 573969924 /nfs/dbraw/zinc/96/99/24/573969924.db2.gz SVGQQMMTLYLGGS-SECBINFHSA-N 2 0 169.272 0.959 10 30 ACEERP CC[NH+]1CCC([C@@H]([NH3+])CS)CC1 258193123 573969961 /nfs/dbraw/zinc/96/99/61/573969961.db2.gz PEFHZEOTFOXRQN-VIFPVBQESA-N 2 0 188.340 0.975 10 30 ACEERP CCCCN1CCC[NH+]=C1NC(N)=[NH2+] 238220481 573978512 /nfs/dbraw/zinc/97/85/12/573978512.db2.gz UEJGFXGDNKWIDG-UHFFFAOYSA-N 2 0 197.286 0.331 10 30 ACEERP C[N@@H+]1CCC[C@H]([C@@H]([NH3+])CCC#N)C1 259266563 574000917 /nfs/dbraw/zinc/00/09/17/574000917.db2.gz GZPWVSCOVMTLFM-UWVGGRQHSA-N 2 0 181.283 0.959 10 30 ACEERP CCCN(CC[NH+](C)C)C[C@@H](N)C#N 45709068 574000752 /nfs/dbraw/zinc/00/07/52/574000752.db2.gz RRUCBTBPZQTHTP-JTQLQIEISA-N 2 0 198.314 0.111 10 30 ACEERP C#CC[N@H+](CC1CC1)C[C@@H]1C[C@H]1C[NH3+] 715115209 574004033 /nfs/dbraw/zinc/00/40/33/574004033.db2.gz POQLJTRBUFPHHS-RYUDHWBXSA-N 2 0 192.306 0.926 10 30 ACEERP C=CCO[C@@H](C)C[NH2+][C@H](C)C1C[NH2+]C1 686239793 574009203 /nfs/dbraw/zinc/00/92/03/574009203.db2.gz XNWHNMFXUPFLBI-VHSXEESVSA-N 2 0 198.310 0.775 10 30 ACEERP C=C(C[NH3+])C1CC[NH2+]CC1 258203852 574009863 /nfs/dbraw/zinc/00/98/63/574009863.db2.gz NMKANCOSOBMPKW-UHFFFAOYSA-N 2 0 140.230 0.501 10 30 ACEERP C#CC[C@H](COC)[NH2+]CCC(C)(C)[NH3+] 716928864 574011475 /nfs/dbraw/zinc/01/14/75/574011475.db2.gz OVYJDQPIYKCAJT-SNVBAGLBSA-N 2 0 198.310 0.742 10 30 ACEERP C#CC[C@@H](COC)[NH2+][C@@H](C)CCC[NH3+] 716929141 574014888 /nfs/dbraw/zinc/01/48/88/574014888.db2.gz RANOYEKAONNJHH-QWRGUYRKSA-N 2 0 198.310 0.742 10 30 ACEERP C[C@@H](C#N)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 85283474 574027974 /nfs/dbraw/zinc/02/79/74/574027974.db2.gz HDAAUOZLPLKQRB-LPEHRKFASA-N 2 0 179.267 0.297 10 30 ACEERP CC[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1CCC#N 85287385 574028026 /nfs/dbraw/zinc/02/80/26/574028026.db2.gz QLJAZNCKAXORTI-OUAUKWLOSA-N 2 0 193.294 0.830 10 30 ACEERP CC[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1CCC#N 85287382 574028039 /nfs/dbraw/zinc/02/80/39/574028039.db2.gz QLJAZNCKAXORTI-GMTAPVOTSA-N 2 0 193.294 0.830 10 30 ACEERP CC[C@@H](CC#N)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85283521 574028217 /nfs/dbraw/zinc/02/82/17/574028217.db2.gz UBEMECDHHRVGDC-AXFHLTTASA-N 2 0 193.294 0.830 10 30 ACEERP C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2CN1CCC#N 85285533 574028419 /nfs/dbraw/zinc/02/84/19/574028419.db2.gz OYNOPTJHLPBTJM-BBBLOLIVSA-N 2 0 179.267 0.440 10 30 ACEERP CC#CC[N@@H+]1C[C@H]2CC[NH+](C)C[C@H]2C1 1196782472 761705707 /nfs/dbraw/zinc/70/57/07/761705707.db2.gz RKPXQKHWLHOCSY-NEPJUHHUSA-N 2 0 192.306 0.893 10 30 ACEERP N#CCC1C[NH+](CCCC[NH3+])C1 1204748402 761864583 /nfs/dbraw/zinc/86/45/83/761864583.db2.gz KPQGPBMVHBHGJU-UHFFFAOYSA-N 2 0 167.256 0.571 10 30 ACEERP C=CCCCCN(CC[NH3+])CC[NH3+] 1235875054 764606184 /nfs/dbraw/zinc/60/61/84/764606184.db2.gz ALMLWKJMWKUAOG-UHFFFAOYSA-N 2 0 185.315 0.562 10 30 ACEERP C=C[C@H](O)C[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 1246022147 765144296 /nfs/dbraw/zinc/14/42/96/765144296.db2.gz PNFYNBDKABRUPW-AEJSXWLSSA-N 2 0 184.283 0.060 10 30 ACEERP C=C[C@H](O)C[N@H+]1CCC[C@H]([NH3+])CC1 1246014821 765145202 /nfs/dbraw/zinc/14/52/02/765145202.db2.gz DIFRVIVEWBHXLG-UWVGGRQHSA-N 2 0 184.283 0.347 10 30 ACEERP C=C[C@@H](O)C[N@H+]1CCC[C@H]([NH3+])CC1 1246014823 765145566 /nfs/dbraw/zinc/14/55/66/765145566.db2.gz DIFRVIVEWBHXLG-VHSXEESVSA-N 2 0 184.283 0.347 10 30 ACEERP C=C[C@H](O)C[N@H+]1CCC[C@@H]([NH3+])CC1 1246014824 765147299 /nfs/dbraw/zinc/14/72/99/765147299.db2.gz DIFRVIVEWBHXLG-ZJUUUORDSA-N 2 0 184.283 0.347 10 30 ACEERP C=C[C@@H](O)C[N@H+]1CCC[C@@H]([NH3+])CC1 1246014820 765148324 /nfs/dbraw/zinc/14/83/24/765148324.db2.gz DIFRVIVEWBHXLG-NXEZZACHSA-N 2 0 184.283 0.347 10 30 ACEERP C#C[C@@H](C)[NH2+][C@@H]1CC[NH2+][C@H](C)C1 1246285004 765230157 /nfs/dbraw/zinc/23/01/57/765230157.db2.gz DTXKXAABVOFBOJ-OPRDCNLKSA-N 2 0 166.268 0.738 10 30 ACEERP C#C[C@@H](C)[NH2+][C@H]1CC[NH2+][C@H](C)C1 1246285003 765230608 /nfs/dbraw/zinc/23/06/08/765230608.db2.gz DTXKXAABVOFBOJ-BBBLOLIVSA-N 2 0 166.268 0.738 10 30 ACEERP C=C[C@@H](O)C[NH2+]CCC[NH+](C)C 1253565723 767222375 /nfs/dbraw/zinc/22/23/75/767222375.db2.gz RYOZMYTZUHMAFN-SECBINFHSA-N 2 0 172.272 0.075 10 30 ACEERP C=C[C@H](O)C[NH2+]CCCC[NH+](C)C 1253566136 767221774 /nfs/dbraw/zinc/22/17/74/767221774.db2.gz VWDVLVKZPMLEML-JTQLQIEISA-N 2 0 186.299 0.465 10 30 ACEERP C=C[C@H](O)C[NH2+]CCC[NH+](C)C 1253565728 767223562 /nfs/dbraw/zinc/22/35/62/767223562.db2.gz RYOZMYTZUHMAFN-VIFPVBQESA-N 2 0 172.272 0.075 10 30 ACEERP C=C[C@@H](O)C[NH2+]CCCC[NH+](C)C 1253566140 767224305 /nfs/dbraw/zinc/22/43/05/767224305.db2.gz VWDVLVKZPMLEML-SNVBAGLBSA-N 2 0 186.299 0.465 10 30 ACEERP C=C[C@@H](O)C[N@@H+](C)CCC[NH+](C)C 1253567841 767226843 /nfs/dbraw/zinc/22/68/43/767226843.db2.gz UUMCZLGHTPDLBA-SNVBAGLBSA-N 2 0 186.299 0.417 10 30 ACEERP C=C[C@H](O)C[N@@H+](C)CCC[NH+](C)C 1253567840 767229448 /nfs/dbraw/zinc/22/94/48/767229448.db2.gz UUMCZLGHTPDLBA-JTQLQIEISA-N 2 0 186.299 0.417 10 30 ACEERP C=C[C@H](O)C[NH2+]C[C@@H]1CC[N@@H+](C)C1 1253598001 767250129 /nfs/dbraw/zinc/25/01/29/767250129.db2.gz LSNUUSRPKSKLGR-UWVGGRQHSA-N 2 0 184.283 0.075 10 30 ACEERP C=C[C@@H](O)C[NH2+]C[C@H]1CC[N@@H+](C)C1 1253597999 767252103 /nfs/dbraw/zinc/25/21/03/767252103.db2.gz LSNUUSRPKSKLGR-NXEZZACHSA-N 2 0 184.283 0.075 10 30 ACEERP C=C[C@H](O)C[NH2+]C[C@H]1CC[N@@H+](C)C1 1253598004 767253633 /nfs/dbraw/zinc/25/36/33/767253633.db2.gz LSNUUSRPKSKLGR-ZJUUUORDSA-N 2 0 184.283 0.075 10 30 ACEERP C=C[C@@H](O)C[NH2+]C[C@@H]1CC[N@@H+](C)C1 1253598003 767254269 /nfs/dbraw/zinc/25/42/69/767254269.db2.gz LSNUUSRPKSKLGR-VHSXEESVSA-N 2 0 184.283 0.075 10 30 ACEERP C=CCN(C)C[C@H](C)[NH3+] 84426008 1169115629 /nfs/dbraw/zinc/11/56/29/1169115629.db2.gz IZQICHMRTDKKSU-ZETCQYMHSA-N 2 0 128.219 0.451 10 30 ACEERP C=CCN(C)C[C@@H](C)[NH3+] 84426009 1169115868 /nfs/dbraw/zinc/11/58/68/1169115868.db2.gz IZQICHMRTDKKSU-SSDOTTSWSA-N 2 0 128.219 0.451 10 30 ACEERP C#CCC[NH+]1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1 702332648 673979999 /nfs/dbraw/zinc/97/99/99/673979999.db2.gz RQIBLHKQSUSXJX-NEPJUHHUSA-N 2 0 192.306 0.893 10 30 ACEERP C#CCN1C[C@@]2(C)C[N@H+](C)C[C@@]2(C)C1 707873174 673990502 /nfs/dbraw/zinc/99/05/02/673990502.db2.gz WKFXSBQOAMLVDG-TXEJJXNPSA-N 2 0 192.306 0.893 10 30 ACEERP C=CC[C@H](C)[N@H+](C)C[C@@H](O)C[NH3+] 714995069 674018252 /nfs/dbraw/zinc/01/82/52/674018252.db2.gz DZRBCPYMYGFGFT-IUCAKERBSA-N 2 0 172.272 0.202 10 30 ACEERP C=CC[C@@H](C)[N@H+](C)C[C@@H](O)C[NH3+] 714995065 674018555 /nfs/dbraw/zinc/01/85/55/674018555.db2.gz DZRBCPYMYGFGFT-BDAKNGLRSA-N 2 0 172.272 0.202 10 30 ACEERP C=CC[C@@H](C)[NH+]1CCC(O)(C[NH3+])CC1 715003386 674018656 /nfs/dbraw/zinc/01/86/56/674018656.db2.gz VVUOBNJDESRCNG-SNVBAGLBSA-N 2 0 198.310 0.737 10 30 ACEERP C=CC[C@H](C)[NH+]1CCC(O)(C[NH3+])CC1 715003383 674018784 /nfs/dbraw/zinc/01/87/84/674018784.db2.gz VVUOBNJDESRCNG-JTQLQIEISA-N 2 0 198.310 0.737 10 30 ACEERP C=CC[C@H](C)[N@H+](C)C[C@H](O)C[NH3+] 714995067 674018791 /nfs/dbraw/zinc/01/87/91/674018791.db2.gz DZRBCPYMYGFGFT-DTWKUNHWSA-N 2 0 172.272 0.202 10 30 ACEERP C=CC[C@@H](C)[N@H+](C)C[C@H](O)C[NH3+] 714995070 674018960 /nfs/dbraw/zinc/01/89/60/674018960.db2.gz DZRBCPYMYGFGFT-RKDXNWHRSA-N 2 0 172.272 0.202 10 30 ACEERP C=CC[C@H](C)N1CCO[C@H]([C@@H](C)[NH3+])C1 715052827 674019279 /nfs/dbraw/zinc/01/92/79/674019279.db2.gz JAUAHYGHSHNKQA-AXFHLTTASA-N 2 0 198.310 0.999 10 30 ACEERP C=CC[C@H](C)N1CCO[C@@H]([C@H](C)[NH3+])C1 715052829 674019309 /nfs/dbraw/zinc/01/93/09/674019309.db2.gz JAUAHYGHSHNKQA-GARJFASQSA-N 2 0 198.310 0.999 10 30 ACEERP C=CC[C@H](C)N1CCO[C@H]([C@H](C)[NH3+])C1 715052828 674019833 /nfs/dbraw/zinc/01/98/33/674019833.db2.gz JAUAHYGHSHNKQA-DCAQKATOSA-N 2 0 198.310 0.999 10 30 ACEERP C=CC[C@H](C)N1CCO[C@@H]([C@@H](C)[NH3+])C1 715052830 674019891 /nfs/dbraw/zinc/01/98/91/674019891.db2.gz JAUAHYGHSHNKQA-HBNTYKKESA-N 2 0 198.310 0.999 10 30 ACEERP C=C[C@H](CO)[NH2+]CC1CC[NH+](C)CC1 717475483 674047656 /nfs/dbraw/zinc/04/76/56/674047656.db2.gz BRCULKAYTGEZAZ-LLVKDONJSA-N 2 0 198.310 0.465 10 30 ACEERP SCCC[NH2+]C1CC[NH2+]CC1 212597078 1169329801 /nfs/dbraw/zinc/32/98/01/1169329801.db2.gz LRDLPEVSRLMTIE-UHFFFAOYSA-N 2 0 174.313 0.648 10 30 ACEERP SCC[NH2+]C1CC[NH2+]CC1 212098745 1169333135 /nfs/dbraw/zinc/33/31/35/1169333135.db2.gz KZCOBWVHHMZLDA-UHFFFAOYSA-N 2 0 160.286 0.258 10 30 ACEERP C=C[C@@H](CO)[NH2+][C@@H]1CCC[N@@H+](C)CC1 379589997 1169588275 /nfs/dbraw/zinc/58/82/75/1169588275.db2.gz VVALJRLUHFOOPN-WDEREUQCSA-N 2 0 198.310 0.607 10 30 ACEERP C=C[C@@H](CO)[NH2+][C@H]1CCC[N@@H+](C)CC1 379589994 1169588338 /nfs/dbraw/zinc/58/83/38/1169588338.db2.gz VVALJRLUHFOOPN-QWRGUYRKSA-N 2 0 198.310 0.607 10 30 ACEERP N#C[C@@H]1CC[N@H+](CC2CC[NH2+]CC2)C1 606267072 1169693290 /nfs/dbraw/zinc/69/32/90/1169693290.db2.gz XWQYWFMYSOQVML-NSHDSACASA-N 2 0 193.294 0.831 10 30 ACEERP N#C[C@H]1CC[N@H+](CC2CC[NH2+]CC2)C1 606267071 1169693781 /nfs/dbraw/zinc/69/37/81/1169693781.db2.gz XWQYWFMYSOQVML-LLVKDONJSA-N 2 0 193.294 0.831 10 30 ACEERP C#CCCC[NH+]1C[C@@H]2C[N@@H+](C)C[C@@H]2C1 705643098 1169710652 /nfs/dbraw/zinc/71/06/52/1169710652.db2.gz VJGXLBFTALEBPQ-TXEJJXNPSA-N 2 0 192.306 0.893 10 30 ACEERP C#CCCC[N@H+]1C[C@H](C)[C@H](C[NH3+])C1 708853898 1169720235 /nfs/dbraw/zinc/72/02/35/1169720235.db2.gz LGPDOXVOUYKFMD-WDEREUQCSA-N 2 0 180.295 0.926 10 30 ACEERP C#CCC[NH2+][C@@H]1CC[NH2+][C@@H](C)C1 709378037 1169723709 /nfs/dbraw/zinc/72/37/09/1169723709.db2.gz WRIZAADVSJRHDR-VHSXEESVSA-N 2 0 166.268 0.740 10 30 ACEERP C#CCC[NH2+][C@H]1CC[NH2+][C@H](C)C1 709378039 1169723721 /nfs/dbraw/zinc/72/37/21/1169723721.db2.gz WRIZAADVSJRHDR-ZJUUUORDSA-N 2 0 166.268 0.740 10 30 ACEERP C#CCC[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 709313637 1169724260 /nfs/dbraw/zinc/72/42/60/1169724260.db2.gz BTJCSQGYEZVFAG-ZACCUICWSA-N 2 0 178.279 0.882 10 30 ACEERP C#C[C@H](C)[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 709318811 1169724331 /nfs/dbraw/zinc/72/43/31/1169724331.db2.gz PNTDITDXFIYLEL-GKDVJIACSA-N 2 0 178.279 0.881 10 30 ACEERP C#CCC[NH2+][C@@H]1CC[NH2+][C@H](C)C1 709378032 1169724747 /nfs/dbraw/zinc/72/47/47/1169724747.db2.gz WRIZAADVSJRHDR-NXEZZACHSA-N 2 0 166.268 0.740 10 30 ACEERP C#C[C@@H](C)[NH2+]C1C[C@@H]2CC[C@H](C1)[NH2+]2 709318813 1169725288 /nfs/dbraw/zinc/72/52/88/1169725288.db2.gz PNTDITDXFIYLEL-NFLHVTIKSA-N 2 0 178.279 0.881 10 30 ACEERP C#CCC[NH2+][C@H]1CC[NH2+][C@@H](C)C1 709378034 1169725578 /nfs/dbraw/zinc/72/55/78/1169725578.db2.gz WRIZAADVSJRHDR-UWVGGRQHSA-N 2 0 166.268 0.740 10 30 ACEERP CC[NH+](CC)CCCN/C(N)=[NH+]/O 52833236 571677163 /nfs/dbraw/zinc/67/71/63/571677163.db2.gz FMFQNXYNBUVDLB-UHFFFAOYSA-N 2 0 188.275 0.012 10 30 ACEERP CC[NH+](CC)C[C@H](C)N/C(N)=[NH+]/O 52834394 571677724 /nfs/dbraw/zinc/67/77/24/571677724.db2.gz RCJTVXLKHOZBFK-ZETCQYMHSA-N 2 0 188.275 0.010 10 30 ACEERP CC[NH+](CC)C[C@@H](C)N/C(N)=[NH+]/O 52834392 571678048 /nfs/dbraw/zinc/67/80/48/571678048.db2.gz RCJTVXLKHOZBFK-SSDOTTSWSA-N 2 0 188.275 0.010 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CCC[C@H]1C[NH3+] 250372681 571703210 /nfs/dbraw/zinc/70/32/10/571703210.db2.gz HQQYITLDUWDZPU-WDEREUQCSA-N 2 0 180.295 0.926 10 30 ACEERP C=C(C)COCC[NH2+]C(C)(C)C[NH3+] 168653102 571732005 /nfs/dbraw/zinc/73/20/05/571732005.db2.gz GZUIOTLVPPICTM-UHFFFAOYSA-N 2 0 186.299 0.906 10 30 ACEERP C=CCCNC1(C[NH3+])CC[NH+](C)CC1 168659361 571735843 /nfs/dbraw/zinc/73/58/43/571735843.db2.gz XIWCAAXTPHNEHJ-UHFFFAOYSA-N 2 0 197.326 0.575 10 30 ACEERP C[NH2+]C[C@@H]1CC[N@H+](CCCC#N)C1 70799813 571754939 /nfs/dbraw/zinc/75/49/39/571754939.db2.gz YVPASROKKNOUQG-JTQLQIEISA-N 2 0 181.283 0.831 10 30 ACEERP C[NH2+]C[C@H]1CCN([C@H](C)CC#N)C1 70800060 571755225 /nfs/dbraw/zinc/75/52/25/571755225.db2.gz QUJSIDKWZXQCCY-NXEZZACHSA-N 2 0 181.283 0.830 10 30 ACEERP C[NH2+]C[C@H]1CC[N@H+](CCCC#N)C1 70799814 571755459 /nfs/dbraw/zinc/75/54/59/571755459.db2.gz YVPASROKKNOUQG-SNVBAGLBSA-N 2 0 181.283 0.831 10 30 ACEERP C=C(C)C[N@H+](C)CCN1CC[NH2+]CC1 70800513 571756127 /nfs/dbraw/zinc/75/61/27/571756127.db2.gz YTJUZCCERUWNDT-UHFFFAOYSA-N 2 0 197.326 0.400 10 30 ACEERP C=C[C@H](C)[N@H+](C)CCN1CC[NH2+]CC1 70800588 571756310 /nfs/dbraw/zinc/75/63/10/571756310.db2.gz SCLXRYJPQYGRRK-NSHDSACASA-N 2 0 197.326 0.398 10 30 ACEERP C[NH2+]C[C@H]1CCN(C[C@H](C)C#N)C1 70800025 571756336 /nfs/dbraw/zinc/75/63/36/571756336.db2.gz CPVGSYDNHHISML-NXEZZACHSA-N 2 0 181.283 0.687 10 30 ACEERP C[NH2+]C[C@H]1CCN(CCC#N)C1 70800017 571757146 /nfs/dbraw/zinc/75/71/46/571757146.db2.gz MLELYTDLPWPBKV-SECBINFHSA-N 2 0 167.256 0.441 10 30 ACEERP C[NH2+]C[C@H]1CCN(C[C@@H](C)C#N)C1 70800028 571757339 /nfs/dbraw/zinc/75/73/39/571757339.db2.gz CPVGSYDNHHISML-VHSXEESVSA-N 2 0 181.283 0.687 10 30 ACEERP C[NH2+]C[C@H]1CCN([C@@H](C)CC#N)C1 70800058 571757527 /nfs/dbraw/zinc/75/75/27/571757527.db2.gz QUJSIDKWZXQCCY-VHSXEESVSA-N 2 0 181.283 0.830 10 30 ACEERP CCCNC(=[NH2+])NCCCC[NH3+] 220593848 571767615 /nfs/dbraw/zinc/76/76/15/571767615.db2.gz HVEDYPSTLHLNCE-UHFFFAOYSA-N 2 0 172.276 0.040 10 30 ACEERP C#C[C@H](C)N[C@H](C)CC[NH+](C)C 229521729 571772687 /nfs/dbraw/zinc/77/26/87/571772687.db2.gz GVWCYFOHBGWWQL-VHSXEESVSA-N 2 0 168.284 0.938 10 30 ACEERP C#C[C@H]([NH2+]CCC[NH3+])C(C)C 301006213 571776236 /nfs/dbraw/zinc/77/62/36/571776236.db2.gz XYOJLSOXCMUNLC-VIFPVBQESA-N 2 0 154.257 0.583 10 30 ACEERP C#C[C@@H]([NH2+]CCC[NH3+])C(C)C 301006211 571777550 /nfs/dbraw/zinc/77/75/50/571777550.db2.gz XYOJLSOXCMUNLC-SECBINFHSA-N 2 0 154.257 0.583 10 30 ACEERP C=C(C)C[NH+]1CCN(CCC[NH3+])CC1 19688183 571785015 /nfs/dbraw/zinc/78/50/15/571785015.db2.gz XRVLNQQCNQPYAT-UHFFFAOYSA-N 2 0 197.326 0.529 10 30 ACEERP C#C[C@H]([NH2+]C[C@H](O)CN(C)C)C(C)C 301011608 571785374 /nfs/dbraw/zinc/78/53/74/571785374.db2.gz YWOXSYSIRUPGME-QWRGUYRKSA-N 2 0 198.310 0.156 10 30 ACEERP C#C[C@@H]([NH2+]C[C@H](O)CN(C)C)C(C)C 301011610 571786023 /nfs/dbraw/zinc/78/60/23/571786023.db2.gz YWOXSYSIRUPGME-WDEREUQCSA-N 2 0 198.310 0.156 10 30 ACEERP C#C[C@@H]([NH2+]C[C@@H](O)CN(C)C)C(C)C 301011604 571786207 /nfs/dbraw/zinc/78/62/07/571786207.db2.gz YWOXSYSIRUPGME-GHMZBOCLSA-N 2 0 198.310 0.156 10 30 ACEERP C=CCO[C@H](C)C[NH2+]CC1C[NH2+]C1 710857453 571787113 /nfs/dbraw/zinc/78/71/13/571787113.db2.gz ITTNDAAXUXFKQG-SECBINFHSA-N 2 0 184.283 0.387 10 30 ACEERP C=CCO[C@@H](C)C[NH2+]CC1C[NH2+]C1 710857459 571787119 /nfs/dbraw/zinc/78/71/19/571787119.db2.gz ITTNDAAXUXFKQG-VIFPVBQESA-N 2 0 184.283 0.387 10 30 ACEERP C#C[C@H]([NH2+]C[C@@H](O)CN(C)C)C(C)C 301011606 571787200 /nfs/dbraw/zinc/78/72/00/571787200.db2.gz YWOXSYSIRUPGME-MNOVXSKESA-N 2 0 198.310 0.156 10 30 ACEERP C#CC[N@@H+](C)CC[C@H](C[NH3+])OCC 301014901 571791546 /nfs/dbraw/zinc/79/15/46/571791546.db2.gz OVEOSCBLFKABQP-SNVBAGLBSA-N 2 0 184.283 0.305 10 30 ACEERP C#CC[N@@H+](C)CC[C@@H](C[NH3+])OCC 301014900 571792635 /nfs/dbraw/zinc/79/26/35/571792635.db2.gz OVEOSCBLFKABQP-JTQLQIEISA-N 2 0 184.283 0.305 10 30 ACEERP C=C(C[NH2+]C)CN1CC[N@H+](C)C[C@@H]1C 234364841 571793412 /nfs/dbraw/zinc/79/34/12/571793412.db2.gz QNTGVVITFCNOMF-NSHDSACASA-N 2 0 197.326 0.398 10 30 ACEERP C[C@H](CC#N)NC1CC[NH+](C)CC1 37871402 571806453 /nfs/dbraw/zinc/80/64/53/571806453.db2.gz MCQSYURUAAMJBM-SECBINFHSA-N 2 0 181.283 0.972 10 30 ACEERP C[C@H](CC#N)NCCC[NH+](C)C 37871268 571807958 /nfs/dbraw/zinc/80/79/58/571807958.db2.gz IIGDFAIBGLLRKM-SECBINFHSA-N 2 0 169.272 0.830 10 30 ACEERP C=CCCC[NH2+]CC1C[NH2+]C1 710908065 571808551 /nfs/dbraw/zinc/80/85/51/571808551.db2.gz RNYBNQQXXCLVHA-UHFFFAOYSA-N 2 0 154.257 0.762 10 30 ACEERP CN/C(=[NH+]/C)SCC[NH+](C)C 3631288 571814267 /nfs/dbraw/zinc/81/42/67/571814267.db2.gz WRPJJYCUHPKEHF-UHFFFAOYSA-N 2 0 175.301 0.486 10 30 ACEERP C=CCSCC[NH2+]CC1C[NH2+]C1 710922026 571818835 /nfs/dbraw/zinc/81/88/35/571818835.db2.gz AHEZNWOCZHUHJX-UHFFFAOYSA-N 2 0 186.324 0.715 10 30 ACEERP C=CC[N@@H+](C)CC[C@H](C[NH3+])OCC 301030079 571816624 /nfs/dbraw/zinc/81/66/24/571816624.db2.gz UKMLNSKZCQKIHZ-SNVBAGLBSA-N 2 0 186.299 0.858 10 30 ACEERP C[NH2+]CCC[NH2+]CCCS 3798408 571816724 /nfs/dbraw/zinc/81/67/24/571816724.db2.gz QHNPGBQIQCPASE-UHFFFAOYSA-N 2 0 162.302 0.505 10 30 ACEERP C=CC[N@@H+](C)CC[C@@H](C[NH3+])OCC 301030078 571817351 /nfs/dbraw/zinc/81/73/51/571817351.db2.gz UKMLNSKZCQKIHZ-JTQLQIEISA-N 2 0 186.299 0.858 10 30 ACEERP C=CCN(CCO)Cc1[nH]cnc1C 687802423 571823266 /nfs/dbraw/zinc/82/32/66/571823266.db2.gz JEYXGSGVGCBUMF-UHFFFAOYSA-N 2 0 195.266 0.698 10 30 ACEERP CN(CCCC#N)C[C@H](O)C[NH+](C)C 687802337 571824881 /nfs/dbraw/zinc/82/48/81/571824881.db2.gz KOTHICNMGSEYDI-SNVBAGLBSA-N 2 0 199.298 0.144 10 30 ACEERP C[N@@H+]1C[C@@H]2CN(CCCC#N)C[C@@H]2C1 687802501 571825750 /nfs/dbraw/zinc/82/57/50/571825750.db2.gz GYFXCFBAPPEVOF-PHIMTYICSA-N 2 0 193.294 0.784 10 30 ACEERP CN(CCCC#N)C[C@@H](O)C[NH+](C)C 687802336 571826496 /nfs/dbraw/zinc/82/64/96/571826496.db2.gz KOTHICNMGSEYDI-JTQLQIEISA-N 2 0 199.298 0.144 10 30 ACEERP C[NH2+]CCC[NH2+]CCS 5138572 571835018 /nfs/dbraw/zinc/83/50/18/571835018.db2.gz XYLUJZDXASMNBC-UHFFFAOYSA-N 2 0 148.275 0.115 10 30 ACEERP C=CCC[NH2+]C1(C[NH3+])CC(OC)C1 234639679 571842166 /nfs/dbraw/zinc/84/21/66/571842166.db2.gz FJUYJQKRERHOGS-UHFFFAOYSA-N 2 0 184.283 0.658 10 30 ACEERP CCC(C[NH3+])(C[NH3+])C(=O)CCS 169186583 571848253 /nfs/dbraw/zinc/84/82/53/571848253.db2.gz BOYNUTOWCARVCB-UHFFFAOYSA-N 2 0 190.312 0.189 10 30 ACEERP CCNC(=[NH2+])SCC[NH3+] 5761970 571846016 /nfs/dbraw/zinc/84/60/16/571846016.db2.gz HPJFNJNFIMWCJS-UHFFFAOYSA-N 2 0 147.247 0.013 10 30 ACEERP CCNC(=[NH2+])SCCC[NH3+] 38810114 571857746 /nfs/dbraw/zinc/85/77/46/571857746.db2.gz AOYIFRWPDOYCJA-UHFFFAOYSA-N 2 0 161.274 0.403 10 30 ACEERP C=CC[N@@H+](CCCC[NH3+])CCOC 234656444 571862766 /nfs/dbraw/zinc/86/27/66/571862766.db2.gz HHLGENYEWFCBBH-UHFFFAOYSA-N 2 0 186.299 0.860 10 30 ACEERP [NH3+]CCCCC[NH2+]CCS 38916093 571863417 /nfs/dbraw/zinc/86/34/17/571863417.db2.gz WQGPCDVBTBWIIX-UHFFFAOYSA-N 2 0 162.302 0.635 10 30 ACEERP C=CC[N@H+](CCOC)CC[C@@H](C)[NH3+] 234662333 571864415 /nfs/dbraw/zinc/86/44/15/571864415.db2.gz SJNZLWCJSIWGPP-SNVBAGLBSA-N 2 0 186.299 0.858 10 30 ACEERP C=CC[N@H+](CCOC)CC[C@H](C)[NH3+] 234665128 571867951 /nfs/dbraw/zinc/86/79/51/571867951.db2.gz SJNZLWCJSIWGPP-JTQLQIEISA-N 2 0 186.299 0.858 10 30 ACEERP CC(C)(C)O/N=C1\C[NH2+]C[C@@H]1C[NH3+] 38978295 571868118 /nfs/dbraw/zinc/86/81/18/571868118.db2.gz BGLBCRXPOASPQN-ZMMCGQQISA-N 2 0 185.271 0.336 10 30 ACEERP CC(C)(C)O/N=C1\C[NH2+]C[C@H]1C[NH3+] 38978296 571868423 /nfs/dbraw/zinc/86/84/23/571868423.db2.gz BGLBCRXPOASPQN-MEEZGBQKSA-N 2 0 185.271 0.336 10 30 ACEERP C=CC[N@@H+](CCOC)CC1(C[NH3+])CC1 234680983 571875458 /nfs/dbraw/zinc/87/54/58/571875458.db2.gz HQYGPFYDYCQDNP-UHFFFAOYSA-N 2 0 198.310 0.860 10 30 ACEERP C=CC[N@@H+](CCOC)C[C@@H](C)C[NH3+] 234682133 571878163 /nfs/dbraw/zinc/87/81/63/571878163.db2.gz KDALVENRGSRMLM-JTQLQIEISA-N 2 0 186.299 0.716 10 30 ACEERP C=CCNCC[NH2+][C@]1(C)CCCOC1 235405172 571882249 /nfs/dbraw/zinc/88/22/49/571882249.db2.gz OXQMYYIFPQAVRL-LLVKDONJSA-N 2 0 198.310 0.921 10 30 ACEERP C=CC[N@@H+](CCOC)C[C@H](C)C[NH3+] 234686327 571884495 /nfs/dbraw/zinc/88/44/95/571884495.db2.gz KDALVENRGSRMLM-SNVBAGLBSA-N 2 0 186.299 0.716 10 30 ACEERP C#C[C@H]([NH3+])CC(F)(F)[C@@H](C)[NH3+] 17502043 571884830 /nfs/dbraw/zinc/88/48/30/571884830.db2.gz LOYXJBBLVMBAKP-RITPCOANSA-N 2 0 162.183 0.320 10 30 ACEERP C#C[C@@H]([NH3+])CC(F)(F)[C@@H](C)[NH3+] 17502047 571886679 /nfs/dbraw/zinc/88/66/79/571886679.db2.gz LOYXJBBLVMBAKP-PHDIDXHHSA-N 2 0 162.183 0.320 10 30 ACEERP C#C[C@H]([NH3+])CC(F)(F)[C@H](C)[NH3+] 17502045 571890067 /nfs/dbraw/zinc/89/00/67/571890067.db2.gz LOYXJBBLVMBAKP-WDSKDSINSA-N 2 0 162.183 0.320 10 30 ACEERP C#C[C@@H]([NH3+])CC(F)(F)[C@H](C)[NH3+] 17502049 571890194 /nfs/dbraw/zinc/89/01/94/571890194.db2.gz LOYXJBBLVMBAKP-NTSWFWBYSA-N 2 0 162.183 0.320 10 30 ACEERP CC#CC[NH2+][C@H](CCC[NH3+])COC 234711046 571902715 /nfs/dbraw/zinc/90/27/15/571902715.db2.gz BWSKGQYZVOOALK-SNVBAGLBSA-N 2 0 184.283 0.353 10 30 ACEERP CC#CCC[NH2+][C@H](CCC[NH3+])COC 234714297 571903963 /nfs/dbraw/zinc/90/39/63/571903963.db2.gz KOFBUSSAEFCBGQ-LLVKDONJSA-N 2 0 198.310 0.743 10 30 ACEERP C#CCC[NH2+][C@H](CCC[NH3+])COC 234714258 571903625 /nfs/dbraw/zinc/90/36/25/571903625.db2.gz QHPOCWXPCULHNN-SNVBAGLBSA-N 2 0 184.283 0.353 10 30 ACEERP C=CC[N@@H+](CCOC)[C@@H](C)CC[NH3+] 234718168 571903892 /nfs/dbraw/zinc/90/38/92/571903892.db2.gz LQNJOGWXEPDCRF-JTQLQIEISA-N 2 0 186.299 0.858 10 30 ACEERP C=CC[NH2+][C@H](CCC[NH3+])COC 234714219 571905109 /nfs/dbraw/zinc/90/51/09/571905109.db2.gz GNMWHNHRMLOUMU-SECBINFHSA-N 2 0 172.272 0.516 10 30 ACEERP C=C(C)CN[C@H](C[NH3+])[C@H]1CCCO1 167506633 571909886 /nfs/dbraw/zinc/90/98/86/571909886.db2.gz RLZVTZSWAUNJFL-NXEZZACHSA-N 2 0 184.283 0.658 10 30 ACEERP C=C(C)CN[C@@H](C[NH3+])CC(=O)NCC 167504062 571910059 /nfs/dbraw/zinc/91/00/59/571910059.db2.gz NITGKTKAYAASJF-SECBINFHSA-N 2 0 199.298 0.006 10 30 ACEERP C=C(C)CN[C@H](C[NH3+])CC(=O)NCC 167503970 571911199 /nfs/dbraw/zinc/91/11/99/571911199.db2.gz NITGKTKAYAASJF-VIFPVBQESA-N 2 0 199.298 0.006 10 30 ACEERP C#CCC[NH2+]C1(C[NH3+])CCSCC1 125289325 571911209 /nfs/dbraw/zinc/91/12/09/571911209.db2.gz DLPAXQFZGBAMLX-UHFFFAOYSA-N 2 0 198.335 0.824 10 30 ACEERP C=C(C)C[NH2+][C@]1(CN)CCCN(C)C1 167503717 571911236 /nfs/dbraw/zinc/91/12/36/571911236.db2.gz NBKNKZUCBJYLIN-NSHDSACASA-N 2 0 197.326 0.575 10 30 ACEERP C=C(C)CN[C@@H](C[NH3+])[C@H]1CCCO1 167506518 571911272 /nfs/dbraw/zinc/91/12/72/571911272.db2.gz RLZVTZSWAUNJFL-VHSXEESVSA-N 2 0 184.283 0.658 10 30 ACEERP C=C(C)C[NH2+][C@@]1(CN)CCCN(C)C1 167503810 571911493 /nfs/dbraw/zinc/91/14/93/571911493.db2.gz NBKNKZUCBJYLIN-LLVKDONJSA-N 2 0 197.326 0.575 10 30 ACEERP C=C(C)C[NH2+][C@@H](CN)[C@@H]1CCCOC1 167520090 571913289 /nfs/dbraw/zinc/91/32/89/571913289.db2.gz PYAIROZARMSZPS-MNOVXSKESA-N 2 0 198.310 0.906 10 30 ACEERP C=C[C@H](C)[NH2+][C@H](CCC[NH3+])COC 234737763 571919063 /nfs/dbraw/zinc/91/90/63/571919063.db2.gz GDVMBTGTKGQGNK-VHSXEESVSA-N 2 0 186.299 0.904 10 30 ACEERP C#C[C@H](C)[NH2+][C@H](CCC[NH3+])COC 234736525 571920559 /nfs/dbraw/zinc/92/05/59/571920559.db2.gz RCFKKSNLWSTMIT-VHSXEESVSA-N 2 0 184.283 0.352 10 30 ACEERP CC#CCN[C@@](C)(C[NH3+])CCOC 167787042 571937080 /nfs/dbraw/zinc/93/70/80/571937080.db2.gz OBAVIKLMPLMPBH-SNVBAGLBSA-N 2 0 184.283 0.353 10 30 ACEERP C#C[C@@H](C)[NH2+][C@H](CCC[NH3+])COC 234747130 571928691 /nfs/dbraw/zinc/92/86/91/571928691.db2.gz RCFKKSNLWSTMIT-NXEZZACHSA-N 2 0 184.283 0.352 10 30 ACEERP C=C[C@@H](C)[NH2+][C@H](CCC[NH3+])COC 234747959 571929519 /nfs/dbraw/zinc/92/95/19/571929519.db2.gz GDVMBTGTKGQGNK-NXEZZACHSA-N 2 0 186.299 0.904 10 30 ACEERP C#CC[C@@H](C)[NH2+][C@H](CCC[NH3+])COC 234747989 571930358 /nfs/dbraw/zinc/93/03/58/571930358.db2.gz WQTSIGVAVUUDOZ-GHMZBOCLSA-N 2 0 198.310 0.742 10 30 ACEERP CC#CCN[C@](C)(C[NH3+])CCOC 167786930 571936063 /nfs/dbraw/zinc/93/60/63/571936063.db2.gz OBAVIKLMPLMPBH-JTQLQIEISA-N 2 0 184.283 0.353 10 30 ACEERP CC#CCN[C@@H](C[NH3+])[C@@H]1CCCO1 167801721 571936204 /nfs/dbraw/zinc/93/62/04/571936204.db2.gz TZQVPDRAWWBCEP-UWVGGRQHSA-N 2 0 182.267 0.106 10 30 ACEERP CC#CCN[C@H](C[NH3+])[C@H]1CCCO1 167802004 571936479 /nfs/dbraw/zinc/93/64/79/571936479.db2.gz TZQVPDRAWWBCEP-NXEZZACHSA-N 2 0 182.267 0.106 10 30 ACEERP CC#CCN[C@@H](C[NH3+])[C@H]1CCCO1 167801922 571937063 /nfs/dbraw/zinc/93/70/63/571937063.db2.gz TZQVPDRAWWBCEP-VHSXEESVSA-N 2 0 182.267 0.106 10 30 ACEERP CC#CCN[C@](C[NH3+])(COC)C1CC1 167807729 571937250 /nfs/dbraw/zinc/93/72/50/571937250.db2.gz BRTWOWICBGFLPU-LLVKDONJSA-N 2 0 196.294 0.353 10 30 ACEERP CC#CCN[C@H](C[NH3+])[C@@H]1CCCO1 167801825 571937814 /nfs/dbraw/zinc/93/78/14/571937814.db2.gz TZQVPDRAWWBCEP-ZJUUUORDSA-N 2 0 182.267 0.106 10 30 ACEERP CC#CCN[C@@](C[NH3+])(COC)C1CC1 167807612 571939015 /nfs/dbraw/zinc/93/90/15/571939015.db2.gz BRTWOWICBGFLPU-NSHDSACASA-N 2 0 196.294 0.353 10 30 ACEERP C=C(C)C[N@@H+](C)C[C@@H](CC[NH3+])OC 401386657 571941376 /nfs/dbraw/zinc/94/13/76/571941376.db2.gz MOBMXBUQCJNSIM-SNVBAGLBSA-N 2 0 186.299 0.858 10 30 ACEERP C=C[C@H](C)[NH2+]C[C@@H]1CN(C)CCN1C 235510575 571941387 /nfs/dbraw/zinc/94/13/87/571941387.db2.gz IATCLCVEEKIHNQ-WDEREUQCSA-N 2 0 197.326 0.396 10 30 ACEERP C#C[C@@H]([NH2+]C1CC([NH3+])C1)C(C)C 300854727 571943016 /nfs/dbraw/zinc/94/30/16/571943016.db2.gz FUNRKILHURHLKL-UDNWOFFPSA-N 2 0 166.268 0.724 10 30 ACEERP C#C[C@H](C)[NH2+]CCOCC[NH+](C)C 235520016 571948642 /nfs/dbraw/zinc/94/86/42/571948642.db2.gz FUKMRDFBGVSBKT-JTQLQIEISA-N 2 0 184.283 0.176 10 30 ACEERP C=CCNC(=[NH2+])SCC[NH3+] 31362753 571948811 /nfs/dbraw/zinc/94/88/11/571948811.db2.gz SKKUYYUMDVXSCT-UHFFFAOYSA-N 2 0 159.258 0.179 10 30 ACEERP CC#CC[NH2+][C@@H](CCC[NH3+])COC 234777896 571950518 /nfs/dbraw/zinc/95/05/18/571950518.db2.gz BWSKGQYZVOOALK-JTQLQIEISA-N 2 0 184.283 0.353 10 30 ACEERP C#CCC[NH2+][C@@H](CCC[NH3+])COC 234780954 571953124 /nfs/dbraw/zinc/95/31/24/571953124.db2.gz QHPOCWXPCULHNN-JTQLQIEISA-N 2 0 184.283 0.353 10 30 ACEERP CC#CCC[NH2+][C@@H](CCC[NH3+])COC 234780991 571953316 /nfs/dbraw/zinc/95/33/16/571953316.db2.gz KOFBUSSAEFCBGQ-NSHDSACASA-N 2 0 198.310 0.743 10 30 ACEERP C=CC[NH2+][C@@H](CCC[NH3+])COC 234780914 571953721 /nfs/dbraw/zinc/95/37/21/571953721.db2.gz GNMWHNHRMLOUMU-VIFPVBQESA-N 2 0 172.272 0.516 10 30 ACEERP C=C(C[NH3+])C[NH+]1CCC([C@H](C)O)CC1 235524939 571954472 /nfs/dbraw/zinc/95/44/72/571954472.db2.gz CQZKZVPVPFFWGD-JTQLQIEISA-N 2 0 198.310 0.594 10 30 ACEERP COC[C@H](CCC[NH3+])[NH2+]CCC#N 234781027 571954638 /nfs/dbraw/zinc/95/46/38/571954638.db2.gz OIIQKUYQCARLEH-VIFPVBQESA-N 2 0 185.271 0.244 10 30 ACEERP C=C(C)C[NH2+][C@@H](CCC[NH3+])COC 234778966 571955536 /nfs/dbraw/zinc/95/55/36/571955536.db2.gz RJYDKDNVBSWFBB-JTQLQIEISA-N 2 0 186.299 0.906 10 30 ACEERP COC[C@H](CCC[NH3+])[NH2+]C[C@@H](C)C#N 234787574 571956904 /nfs/dbraw/zinc/95/69/04/571956904.db2.gz VLXMYUGMJJDILL-UWVGGRQHSA-N 2 0 199.298 0.490 10 30 ACEERP COC[C@H](CCC[NH3+])[NH2+]C[C@H](C)C#N 234790441 571960194 /nfs/dbraw/zinc/96/01/94/571960194.db2.gz VLXMYUGMJJDILL-ZJUUUORDSA-N 2 0 199.298 0.490 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CC[C@H](OC)C1 234792702 571960386 /nfs/dbraw/zinc/96/03/86/571960386.db2.gz VYUVEHUKYMTQHV-VIFPVBQESA-N 2 0 170.256 0.222 10 30 ACEERP C#CCN[C@]1(C[NH3+])CCCC[C@@H]1OC 234793281 571961304 /nfs/dbraw/zinc/96/13/04/571961304.db2.gz ANKZYOGHYADNGD-QWRGUYRKSA-N 2 0 196.294 0.496 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H](CCC[NH3+])COC 234798662 571963665 /nfs/dbraw/zinc/96/36/65/571963665.db2.gz RCFKKSNLWSTMIT-UWVGGRQHSA-N 2 0 184.283 0.352 10 30 ACEERP C=C[C@@H](C)[NH2+][C@@H](CCC[NH3+])COC 234810360 571968130 /nfs/dbraw/zinc/96/81/30/571968130.db2.gz GDVMBTGTKGQGNK-ZJUUUORDSA-N 2 0 186.299 0.904 10 30 ACEERP C#CC[C@@H](C)[NH2+][C@@H](CCC[NH3+])COC 234810402 571968570 /nfs/dbraw/zinc/96/85/70/571968570.db2.gz WQTSIGVAVUUDOZ-MNOVXSKESA-N 2 0 198.310 0.742 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CC[C@@H](OC)C1 234821852 571970386 /nfs/dbraw/zinc/97/03/86/571970386.db2.gz VYUVEHUKYMTQHV-SECBINFHSA-N 2 0 170.256 0.222 10 30 ACEERP C=CC[NH2+]C[C@H](C)N1CC[C@@H](OC)C1 234838759 571974821 /nfs/dbraw/zinc/97/48/21/571974821.db2.gz PCKFFFXSRBYDAE-WDEREUQCSA-N 2 0 198.310 0.871 10 30 ACEERP C=CC[NH2+]C[C@@H](C)N1CC[C@@H](OC)C1 234841539 571975963 /nfs/dbraw/zinc/97/59/63/571975963.db2.gz PCKFFFXSRBYDAE-GHMZBOCLSA-N 2 0 198.310 0.871 10 30 ACEERP C#C[C@@H]1C[C@H]([C@@H]2CC[NH2+]2)CC[NH2+]1 687769861 571991132 /nfs/dbraw/zinc/99/11/32/571991132.db2.gz IFAGJJHHNPGEOI-BBBLOLIVSA-N 2 0 164.252 0.350 10 30 ACEERP C#C[C@@H]1C[C@H]([C@H]2CC[NH2+]2)CC[NH2+]1 687769863 571991136 /nfs/dbraw/zinc/99/11/36/571991136.db2.gz IFAGJJHHNPGEOI-OPRDCNLKSA-N 2 0 164.252 0.350 10 30 ACEERP C#C[C@@H]1C[C@@H]([C@@H]2CC[NH2+]2)CC[NH2+]1 687769860 571991565 /nfs/dbraw/zinc/99/15/65/571991565.db2.gz IFAGJJHHNPGEOI-AEJSXWLSSA-N 2 0 164.252 0.350 10 30 ACEERP C#C[C@@H]1C[C@@H]([C@H]2CC[NH2+]2)CC[NH2+]1 687769862 571991966 /nfs/dbraw/zinc/99/19/66/571991966.db2.gz IFAGJJHHNPGEOI-IVZWLZJFSA-N 2 0 164.252 0.350 10 30 ACEERP N#Cc1ccc(C[NH2+]CCC[NH3+])cc1 34174046 572000591 /nfs/dbraw/zinc/00/05/91/572000591.db2.gz FVGFIMVERLBUJF-UHFFFAOYSA-N 2 0 189.262 0.997 10 30 ACEERP C=CCN1[C@@H](CC[NH3+])C[N@@H+](C)C[C@H]1C 219628573 572003638 /nfs/dbraw/zinc/00/36/38/572003638.db2.gz JOYYOFGILGQQLE-MNOVXSKESA-N 2 0 197.326 0.526 10 30 ACEERP C=CC[N@H+]1C[C@@H](CC[NH3+])N(C)C[C@@H]1C 219625558 572004374 /nfs/dbraw/zinc/00/43/74/572004374.db2.gz VOHJBTPTAWMFGH-WDEREUQCSA-N 2 0 197.326 0.526 10 30 ACEERP C=CC[N@H+]1CC[C@@H](C)N(C)[C@@H](C[NH3+])C1 219633911 572006793 /nfs/dbraw/zinc/00/67/93/572006793.db2.gz QSDNSOAEVBVNHG-MNOVXSKESA-N 2 0 197.326 0.526 10 30 ACEERP C#CCC[C@@H]([NH3+])[C@@H]1CSCCN1C 234359375 572006986 /nfs/dbraw/zinc/00/69/86/572006986.db2.gz KGRAVXFNCDRQHC-ZJUUUORDSA-N 2 0 198.335 0.774 10 30 ACEERP C=CC[N@@H+]1C[C@@H](C)CN(C)[C@H](C[NH3+])C1 219633303 572007704 /nfs/dbraw/zinc/00/77/04/572007704.db2.gz MJRDWLDLNLGCDC-WDEREUQCSA-N 2 0 197.326 0.383 10 30 ACEERP C#CC[N@@H+](C)CC[C@@H](C)CC[NH3+] 393448732 572007708 /nfs/dbraw/zinc/00/77/08/572007708.db2.gz JWTOJFOHRRHBGX-JTQLQIEISA-N 2 0 168.284 0.926 10 30 ACEERP C#CC[N@@H+](C)CC[C@H](C)CC[NH3+] 393448733 572007742 /nfs/dbraw/zinc/00/77/42/572007742.db2.gz JWTOJFOHRRHBGX-SNVBAGLBSA-N 2 0 168.284 0.926 10 30 ACEERP C#CCC[NH2+][C@H](C)CC[NH+](C)C 82497003 572032474 /nfs/dbraw/zinc/03/24/74/572032474.db2.gz USCPIZNGCGILPA-SNVBAGLBSA-N 2 0 168.284 0.940 10 30 ACEERP C=CC[NH2+]CCN1CC[N@@H+](C)C[C@@H]1C 235581712 572025658 /nfs/dbraw/zinc/02/56/58/572025658.db2.gz MFWYRNKQFNUCDI-NSHDSACASA-N 2 0 197.326 0.398 10 30 ACEERP C#CCC[N@H+]1CC[C@@H](C[NH2+]C)C1 82419888 572026290 /nfs/dbraw/zinc/02/62/90/572026290.db2.gz RMGOXKMFDVVUGB-JTQLQIEISA-N 2 0 166.268 0.551 10 30 ACEERP C#CCC[N@@H+](C)C[C@@H]1CC[NH+](C)C1 82494063 572028966 /nfs/dbraw/zinc/02/89/66/572028966.db2.gz TUYVJNHNFCSYHR-NSHDSACASA-N 2 0 180.295 0.893 10 30 ACEERP C#CCC[NH2+]C[C@@H]1CC[N@@H+](C)C1 82496920 572029432 /nfs/dbraw/zinc/02/94/32/572029432.db2.gz RUSGLJCKSFNCHO-JTQLQIEISA-N 2 0 166.268 0.551 10 30 ACEERP C#CCC[NH2+]C[C@@H]1CC[N@@H+](CC)C1 82496917 572029642 /nfs/dbraw/zinc/02/96/42/572029642.db2.gz GANHXQDFTZEUMO-NSHDSACASA-N 2 0 180.295 0.941 10 30 ACEERP C#CCC[NH2+]C[C@H]1CC[N@@H+](C)C1 82496919 572029830 /nfs/dbraw/zinc/02/98/30/572029830.db2.gz RUSGLJCKSFNCHO-SNVBAGLBSA-N 2 0 166.268 0.551 10 30 ACEERP C#CCC[N@@H+](C)C[C@H]1CC[NH+](C)C1 82494062 572030137 /nfs/dbraw/zinc/03/01/37/572030137.db2.gz TUYVJNHNFCSYHR-LLVKDONJSA-N 2 0 180.295 0.893 10 30 ACEERP C#CCC[NH2+]CCCC[NH+](C)C 82497041 572031906 /nfs/dbraw/zinc/03/19/06/572031906.db2.gz VDIKHCAIVQHVTA-UHFFFAOYSA-N 2 0 168.284 0.941 10 30 ACEERP C#CCC[NH2+]C[C@@H]1CCC[N@@H+](C)C1 82497021 572032076 /nfs/dbraw/zinc/03/20/76/572032076.db2.gz YCMPEFFCFIEDFL-NSHDSACASA-N 2 0 180.295 0.941 10 30 ACEERP C#CCC[NH2+]C[C@H]1CCC[N@@H+](C)C1 82497020 572033425 /nfs/dbraw/zinc/03/34/25/572033425.db2.gz YCMPEFFCFIEDFL-LLVKDONJSA-N 2 0 180.295 0.941 10 30 ACEERP C=CC[NH2+]CCN1CC[N@H+](C)[C@H](C)C1 82485229 572038652 /nfs/dbraw/zinc/03/86/52/572038652.db2.gz NPUCMXKBLXVIJT-LLVKDONJSA-N 2 0 197.326 0.398 10 30 ACEERP C=CCN1[C@@H](CCO)C[NH2+]CC[C@H]1C 219709883 572042033 /nfs/dbraw/zinc/04/20/33/572042033.db2.gz IXGVOGWPAHHANK-MNOVXSKESA-N 2 0 198.310 0.607 10 30 ACEERP C[C@@H](S)C[NH2+]CCC[NH3+] 33900942 572042653 /nfs/dbraw/zinc/04/26/53/572042653.db2.gz ISCBSCQIKBVQJB-ZCFIWIBFSA-N 2 0 148.275 0.243 10 30 ACEERP C#CCCC[N@@H+]1C[C@@H]([NH3+])[C@H](C)C1 300048204 572044099 /nfs/dbraw/zinc/04/40/99/572044099.db2.gz IFCHXWFEEDEZPG-NXEZZACHSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[NH2+]CCN(C)CCC[NH+](C)C 82543957 572046560 /nfs/dbraw/zinc/04/65/60/572046560.db2.gz NYUYDJAUPFZTLW-UHFFFAOYSA-N 2 0 197.326 0.093 10 30 ACEERP C#CC[N@@H+](C)C[C@@H]1CC[NH2+][C@H](C)C1 300055067 572047050 /nfs/dbraw/zinc/04/70/50/572047050.db2.gz AEMHVLBWSPPICZ-GHMZBOCLSA-N 2 0 180.295 0.940 10 30 ACEERP C#CC[NH2+]C[C@H](C)N(C)CC[NH+](C)C 82543889 572047352 /nfs/dbraw/zinc/04/73/52/572047352.db2.gz RZNOBZKRXJQIPY-NSHDSACASA-N 2 0 197.326 0.091 10 30 ACEERP C=CC[NH2+]CCN(C)CC[NH+](C)C 82543894 572047894 /nfs/dbraw/zinc/04/78/94/572047894.db2.gz KZUJYWHMSNHUKW-UHFFFAOYSA-N 2 0 185.315 0.255 10 30 ACEERP C#CC[NH2+]C[C@@H](C)N(C)CC[NH+](C)C 82543890 572048110 /nfs/dbraw/zinc/04/81/10/572048110.db2.gz RZNOBZKRXJQIPY-LLVKDONJSA-N 2 0 197.326 0.091 10 30 ACEERP C=CC[NH2+]C[C@H](C)N(C)CC[NH+](C)C 82543945 572049000 /nfs/dbraw/zinc/04/90/00/572049000.db2.gz BAUKCGJUUVZGOU-NSHDSACASA-N 2 0 199.342 0.644 10 30 ACEERP C=CC[NH2+]C[C@@H](C)N(C)CC[NH+](C)C 82543946 572049049 /nfs/dbraw/zinc/04/90/49/572049049.db2.gz BAUKCGJUUVZGOU-LLVKDONJSA-N 2 0 199.342 0.644 10 30 ACEERP C#CCC[N@@H+](C)CCC[NH+](C)C 82543093 572054756 /nfs/dbraw/zinc/05/47/56/572054756.db2.gz VQKSZQVNDNDJSM-UHFFFAOYSA-N 2 0 168.284 0.893 10 30 ACEERP C#CCCC[N@H+]1C[C@H](C)[C@H]([NH3+])C1 300048205 572057512 /nfs/dbraw/zinc/05/75/12/572057512.db2.gz IFCHXWFEEDEZPG-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CC[NH2+][C@H](C)C1 300055068 572060381 /nfs/dbraw/zinc/06/03/81/572060381.db2.gz AEMHVLBWSPPICZ-MNOVXSKESA-N 2 0 180.295 0.940 10 30 ACEERP C#CC[NH+]1CCC(C[NH2+]CC)CC1 82645665 572080985 /nfs/dbraw/zinc/08/09/85/572080985.db2.gz OZVTWYCQODTECM-UHFFFAOYSA-N 2 0 180.295 0.941 10 30 ACEERP CC(=N)NC(C)=[NH2+] 34562697 572092162 /nfs/dbraw/zinc/09/21/62/572092162.db2.gz GXZZJBFGPNHSMR-UHFFFAOYSA-N 2 0 99.137 0.361 10 30 ACEERP C[NH2+][C@@H](C)C#CC[NH+]1CCCC1 34624918 572101639 /nfs/dbraw/zinc/10/16/39/572101639.db2.gz YCSUSKZTNMGNRF-JTQLQIEISA-N 2 0 166.268 0.694 10 30 ACEERP C=CCN(CCO)C[C@@H]([NH3+])CCC 220151634 572110455 /nfs/dbraw/zinc/11/04/55/572110455.db2.gz WQCFLDYWTUMZHU-JTQLQIEISA-N 2 0 186.299 0.594 10 30 ACEERP C=CC[N@@H+](CCO)C[C@@H]1CC[C@@H]([NH3+])C1 220156178 572115560 /nfs/dbraw/zinc/11/55/60/572115560.db2.gz MITGAQUBNMEWRV-GHMZBOCLSA-N 2 0 198.310 0.594 10 30 ACEERP C#CC[N@@H+](CC)CC[C@H](C[NH3+])OCC 300947824 572119715 /nfs/dbraw/zinc/11/97/15/572119715.db2.gz GWKIZYFVRRJKCE-LLVKDONJSA-N 2 0 198.310 0.695 10 30 ACEERP C#CC[N@@H+](CC)CC[C@@H](C[NH3+])OCC 300947826 572121281 /nfs/dbraw/zinc/12/12/81/572121281.db2.gz GWKIZYFVRRJKCE-NSHDSACASA-N 2 0 198.310 0.695 10 30 ACEERP C=CC[N@@H+](CCO)CC1(C[NH3+])CC1 220165260 572127829 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164.252 0.797 10 30 ACEERP [NH3+]CC/N=c1\scc2n1CCC[NH2+]2 307980368 572344803 /nfs/dbraw/zinc/34/48/03/572344803.db2.gz AFFPWYVNBMKJLA-FLIBITNWSA-N 2 0 198.295 0.152 10 30 ACEERP C#CCC[N@@H+](C)C[C@H]1CO[C@H](C[NH3+])C1 713867795 572346551 /nfs/dbraw/zinc/34/65/51/572346551.db2.gz QBFGFWRKEGXDPE-QWRGUYRKSA-N 2 0 196.294 0.305 10 30 ACEERP C#CCC[NH2+][C@@H]1CC[C@H]2C[NH2+]C[C@@H]2C1 307101583 572347239 /nfs/dbraw/zinc/34/72/39/572347239.db2.gz YWFMDLVMSYNXKD-SDDRHHMPSA-N 2 0 192.306 0.987 10 30 ACEERP C#CCC[N@@H+](C)C[C@@H]1CO[C@@H](C[NH3+])C1 713867791 572347626 /nfs/dbraw/zinc/34/76/26/572347626.db2.gz QBFGFWRKEGXDPE-GHMZBOCLSA-N 2 0 196.294 0.305 10 30 ACEERP C#C[C@H](C)[NH2+][C@H](C)[C@@H]1CC[NH2+]C1 307102438 572350719 /nfs/dbraw/zinc/35/07/19/572350719.db2.gz ZOZPGQNXKJSHKS-IVZWLZJFSA-N 2 0 166.268 0.596 10 30 ACEERP C#CCC[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@@H]2C1 307101580 572349117 /nfs/dbraw/zinc/34/91/17/572349117.db2.gz YWFMDLVMSYNXKD-GRYCIOLGSA-N 2 0 192.306 0.987 10 30 ACEERP C#C[C@H](C)[NH2+][C@H](C)[C@H]1CC[NH2+]C1 307102435 572349244 /nfs/dbraw/zinc/34/92/44/572349244.db2.gz ZOZPGQNXKJSHKS-AEJSXWLSSA-N 2 0 166.268 0.596 10 30 ACEERP C#CCC[N@@H+](C)C[C@H]1CO[C@@H](C[NH3+])C1 713867798 572349285 /nfs/dbraw/zinc/34/92/85/572349285.db2.gz QBFGFWRKEGXDPE-WDEREUQCSA-N 2 0 196.294 0.305 10 30 ACEERP C[NH+]1CC[C@@H](C[N@H+](C)CCS)C1 87052019 572349652 /nfs/dbraw/zinc/34/96/52/572349652.db2.gz YUDSCDSFGJWUTR-SECBINFHSA-N 2 0 188.340 0.800 10 30 ACEERP CCCNC(=[NH2+])N(CCC)C(N)=[NH2+] 238219665 572355135 /nfs/dbraw/zinc/35/51/35/572355135.db2.gz FULOIWMWJHSTKA-UHFFFAOYSA-N 2 0 185.275 0.317 10 30 ACEERP C#CC[N@H+](C)C/C=C/C[NH3+] 307174652 572356746 /nfs/dbraw/zinc/35/67/46/572356746.db2.gz QVCOORKGXDDQJN-SNAWJCMRSA-N 2 0 138.214 0.066 10 30 ACEERP C=C[C@H](C)[NH+]1CCC(O)(C[NH3+])CC1 307139423 572358141 /nfs/dbraw/zinc/35/81/41/572358141.db2.gz BFPWJAFTUDEHGO-VIFPVBQESA-N 2 0 184.283 0.347 10 30 ACEERP CC#CCN[C@@]1(C[NH3+])CCOC[C@@H]1C 300936243 572358829 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572384545 /nfs/dbraw/zinc/38/45/45/572384545.db2.gz PDMMYIIAOMKAGH-VIFPVBQESA-N 2 0 172.272 0.516 10 30 ACEERP CCCCNC(=[NH2+])NC1=[NH+]C[C@H](C)N1 238225231 572385149 /nfs/dbraw/zinc/38/51/49/572385149.db2.gz OVFNOGBDSNKQST-ZETCQYMHSA-N 2 0 197.286 0.248 10 30 ACEERP C=CCN[C@@]1(C[NH3+])CC[N@@H+](C(C)C)C1 83759132 572386338 /nfs/dbraw/zinc/38/63/38/572386338.db2.gz KYJRXYXMNVYOEN-LLVKDONJSA-N 2 0 197.326 0.574 10 30 ACEERP CCCCNC(=[NH2+])NC1=[NH+]CCN1C 238225199 572386361 /nfs/dbraw/zinc/38/63/61/572386361.db2.gz GLUPOYYPJGFRBV-UHFFFAOYSA-N 2 0 197.286 0.202 10 30 ACEERP C#CC[NH2+]C1CCN(C2CC2)CC1 68990686 572386969 /nfs/dbraw/zinc/38/69/69/572386969.db2.gz CXWDBEMWJQZZNA-UHFFFAOYSA-N 2 0 178.279 0.836 10 30 ACEERP C=CCN[C@]1(C[NH3+])CC[N@@H+](C(C)C)C1 83759131 572387323 /nfs/dbraw/zinc/38/73/23/572387323.db2.gz KYJRXYXMNVYOEN-NSHDSACASA-N 2 0 197.326 0.574 10 30 ACEERP C=CC[NH2+][C@@]1(C[NH3+])CCCOCC1 83759158 572388832 /nfs/dbraw/zinc/38/88/32/572388832.db2.gz MPPSRRQJEIPWIB-JTQLQIEISA-N 2 0 184.283 0.660 10 30 ACEERP C=CC[NH2+][C@]1(C[NH3+])CCCOCC1 83759157 572389826 /nfs/dbraw/zinc/38/98/26/572389826.db2.gz MPPSRRQJEIPWIB-SNVBAGLBSA-N 2 0 184.283 0.660 10 30 ACEERP C=CC[NH2+][C@]1(C[NH3+])CCO[C@H](C)C1 83759537 572390367 /nfs/dbraw/zinc/39/03/67/572390367.db2.gz MZXLEBGCXXZXHX-NXEZZACHSA-N 2 0 184.283 0.658 10 30 ACEERP C=CC[NH2+][C@@]1(C[NH3+])CCO[C@H](C)C1 83759535 572392695 /nfs/dbraw/zinc/39/26/95/572392695.db2.gz MZXLEBGCXXZXHX-ZJUUUORDSA-N 2 0 184.283 0.658 10 30 ACEERP C=CC[NH2+][C@@]1(C[NH3+])CCO[C@@H](C)C1 83759536 572392749 /nfs/dbraw/zinc/39/27/49/572392749.db2.gz MZXLEBGCXXZXHX-UWVGGRQHSA-N 2 0 184.283 0.658 10 30 ACEERP C=CCNC1(C[NH3+])CC[NH+](C)CC1 83759274 572392801 /nfs/dbraw/zinc/39/28/01/572392801.db2.gz CTJNKQMHLIUGMP-UHFFFAOYSA-N 2 0 183.299 0.185 10 30 ACEERP C=CC[NH2+]C1(C[NH3+])CCSCC1 83759615 572393468 /nfs/dbraw/zinc/39/34/68/572393468.db2.gz UFWNIPGKGFJSCS-UHFFFAOYSA-N 2 0 186.324 0.987 10 30 ACEERP C#CCN[C@]1(C[NH3+])CC[N@@H+](C(C)C)C1 83758725 572394128 /nfs/dbraw/zinc/39/41/28/572394128.db2.gz GOHDNTRIXWLLHG-NSHDSACASA-N 2 0 195.310 0.021 10 30 ACEERP C=CCN[C@]1(C[NH3+])CCC[N@@H+](C)CC1 83759822 572394396 /nfs/dbraw/zinc/39/43/96/572394396.db2.gz ZJHNZSLMJSAVDH-LLVKDONJSA-N 2 0 197.326 0.575 10 30 ACEERP C#CCN[C@@]1(C[NH3+])CC[N@@H+](C(C)C)C1 83758726 572394424 /nfs/dbraw/zinc/39/44/24/572394424.db2.gz GOHDNTRIXWLLHG-LLVKDONJSA-N 2 0 195.310 0.021 10 30 ACEERP C=CCN[C@@]1(C[NH3+])CCC[N@@H+](C)CC1 83759823 572394946 /nfs/dbraw/zinc/39/49/46/572394946.db2.gz ZJHNZSLMJSAVDH-NSHDSACASA-N 2 0 197.326 0.575 10 30 ACEERP C=CC[NH2+]C1(C[NH3+])CCOCC1 83759874 572397393 /nfs/dbraw/zinc/39/73/93/572397393.db2.gz NPIOJHUUMVEVRK-UHFFFAOYSA-N 2 0 170.256 0.270 10 30 ACEERP C=CCNC1(C[NH3+])CC[NH+](CC)CC1 83759870 572397702 /nfs/dbraw/zinc/39/77/02/572397702.db2.gz KOVZKBNSRUNPQD-UHFFFAOYSA-N 2 0 197.326 0.575 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CC[NH2+]C[C@H]1C 307284566 572403537 /nfs/dbraw/zinc/40/35/37/572403537.db2.gz JKSORIOXJSSIMG-GHMZBOCLSA-N 2 0 180.295 0.797 10 30 ACEERP C#C[C@H](C)[C@@H]([NH3+])C#C[C@H]([NH3+])CC=C 307275029 572414694 /nfs/dbraw/zinc/41/46/94/572414694.db2.gz POJXSVKFCBQKOR-AXFHLTTASA-N 2 0 176.263 0.490 10 30 ACEERP C#CC[N@@H+](C)C[C@@H]1CC[NH2+]C[C@@H]1C 307284568 572416271 /nfs/dbraw/zinc/41/62/71/572416271.db2.gz JKSORIOXJSSIMG-QWRGUYRKSA-N 2 0 180.295 0.797 10 30 ACEERP CC[NH+](CC)CCC(N)=[NH+]N(C)C 238238295 572421569 /nfs/dbraw/zinc/42/15/69/572421569.db2.gz WUVMHWURKUNMCL-UHFFFAOYSA-N 2 0 186.303 0.552 10 30 ACEERP N#CCC1(C[NH2+]CCC[NH3+])CC1 83854123 572427054 /nfs/dbraw/zinc/42/70/54/572427054.db2.gz MPNJRISFVXXSGK-UHFFFAOYSA-N 2 0 167.256 0.619 10 30 ACEERP C#C[C@H](CC)[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 307273555 572427206 /nfs/dbraw/zinc/42/72/06/572427206.db2.gz WZRKVRAPAIDTTK-QJPTWQEYSA-N 2 0 192.306 0.940 10 30 ACEERP CC#CC[NH2+][C@@H](C)[C@H]1CC[NH2+]C1 307220410 572427812 /nfs/dbraw/zinc/42/78/12/572427812.db2.gz XBNUPLGUOTVEKI-UWVGGRQHSA-N 2 0 166.268 0.597 10 30 ACEERP C#CCC[NH2+]C[C@@H](C)C[NH3+] 307284013 572428809 /nfs/dbraw/zinc/42/88/09/572428809.db2.gz KSEPUEQQSNAPCP-QMMMGPOBSA-N 2 0 140.230 0.194 10 30 ACEERP C#C[C@H](CC)[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 307273554 572430252 /nfs/dbraw/zinc/43/02/52/572430252.db2.gz WZRKVRAPAIDTTK-IJLUTSLNSA-N 2 0 192.306 0.940 10 30 ACEERP C=CCC[N@@H+](C)C[C@@H](C[NH3+])OC 308025228 572430886 /nfs/dbraw/zinc/43/08/86/572430886.db2.gz WWVOBWOBQQEZBI-SECBINFHSA-N 2 0 172.272 0.468 10 30 ACEERP C=CCC[N@@H+](C)C[C@H](C[NH3+])OC 308025229 572431790 /nfs/dbraw/zinc/43/17/90/572431790.db2.gz WWVOBWOBQQEZBI-VIFPVBQESA-N 2 0 172.272 0.468 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CC[NH2+]C[C@@H]1C 307284569 572432470 /nfs/dbraw/zinc/43/24/70/572432470.db2.gz JKSORIOXJSSIMG-WDEREUQCSA-N 2 0 180.295 0.797 10 30 ACEERP C#CCN(C)C[C@@H]([NH3+])CC1CC1 308027128 572434481 /nfs/dbraw/zinc/43/44/81/572434481.db2.gz XNRJKFKLHLCMNE-JTQLQIEISA-N 2 0 166.268 0.679 10 30 ACEERP CCN[C@H](CC#N)CC[NH2+]CC 238240367 572434902 /nfs/dbraw/zinc/43/49/02/572434902.db2.gz MIUBLTNJIAGMAV-SECBINFHSA-N 2 0 169.272 0.878 10 30 ACEERP CCCC[NH2+]CCNCCS 238239124 572436451 /nfs/dbraw/zinc/43/64/51/572436451.db2.gz NRMGPEGNFKFEBN-UHFFFAOYSA-N 2 0 176.329 0.896 10 30 ACEERP C#C[C@@H](CC)[N@H+](C)C1CC([NH3+])C1 307344284 572437805 /nfs/dbraw/zinc/43/78/05/572437805.db2.gz JVDYWWYZKWNPGM-KYHHOPLUSA-N 2 0 166.268 0.820 10 30 ACEERP C=C(C)C[NH2+]CC(C)(C)[NH3+] 307349328 572438585 /nfs/dbraw/zinc/43/85/85/572438585.db2.gz YVUZXVSNCHBYLE-UHFFFAOYSA-N 2 0 142.246 0.889 10 30 ACEERP C#CC[NH+]1CC[C@@H]2C[N@H+](C)CC[C@@H]21 307359745 572440124 /nfs/dbraw/zinc/44/01/24/572440124.db2.gz DMTLEYJZCQYUHF-MNOVXSKESA-N 2 0 178.279 0.646 10 30 ACEERP C[C@H](CC#N)[NH+]1CCC(C[NH3+])CC1 44514524 572441832 /nfs/dbraw/zinc/44/18/32/572441832.db2.gz FDKNEHDCNDQNIP-SECBINFHSA-N 2 0 181.283 0.959 10 30 ACEERP C=CCC[N@H+]1CCC[C@](O)(C[NH3+])C1 238805319 572442301 /nfs/dbraw/zinc/44/23/01/572442301.db2.gz PKQNUWQLWBBDHM-JTQLQIEISA-N 2 0 184.283 0.348 10 30 ACEERP C[NH+](C)CC#C/C=C/C#CC[NH3+] 307340583 572442647 /nfs/dbraw/zinc/44/26/47/572442647.db2.gz TXIAGCDFBBORGQ-ONEGZZNKSA-N 2 0 162.236 0.070 10 30 ACEERP C=CCCC[N@H+]1CCC[C@](O)(C[NH3+])C1 238805321 572443369 /nfs/dbraw/zinc/44/33/69/572443369.db2.gz MBLNGUVMXRGQMZ-NSHDSACASA-N 2 0 198.310 0.738 10 30 ACEERP C#C[C@H](C)[NH2+][C@H](C)C1CC[NH2+]CC1 307377049 572444640 /nfs/dbraw/zinc/44/46/40/572444640.db2.gz VUQWZZBTJUBOAT-VHSXEESVSA-N 2 0 180.295 0.986 10 30 ACEERP N#CCC1(C[N@H+]2CC[C@@H](C[NH3+])C2)CC1 83854903 572445177 /nfs/dbraw/zinc/44/51/77/572445177.db2.gz WBPAPLLPQLEBNJ-JTQLQIEISA-N 2 0 193.294 0.961 10 30 ACEERP C#C[C@H](CC)[N@H+](C)C1CC([NH3+])C1 307344283 572445221 /nfs/dbraw/zinc/44/52/21/572445221.db2.gz JVDYWWYZKWNPGM-HWOCKDDLSA-N 2 0 166.268 0.820 10 30 ACEERP N#CCC1(C[N@H+]2CC[C@H](C[NH3+])C2)CC1 83854904 572445878 /nfs/dbraw/zinc/44/58/78/572445878.db2.gz WBPAPLLPQLEBNJ-SNVBAGLBSA-N 2 0 193.294 0.961 10 30 ACEERP C=CC[C@@H]([NH3+])C[NH2+]CC 307352288 572446363 /nfs/dbraw/zinc/44/63/63/572446363.db2.gz VEFBTGPOSBVJKJ-SSDOTTSWSA-N 2 0 128.219 0.499 10 30 ACEERP C#C[C@@H](C)[NH2+][C@@H](C)C1CC[NH2+]CC1 307377051 572451286 /nfs/dbraw/zinc/45/12/86/572451286.db2.gz VUQWZZBTJUBOAT-ZJUUUORDSA-N 2 0 180.295 0.986 10 30 ACEERP CCN/C(=[NH+]/CC)SCC[NH2+]C 238248309 572454030 /nfs/dbraw/zinc/45/40/30/572454030.db2.gz CSKMOUYOXOERHG-UHFFFAOYSA-N 2 0 189.328 0.924 10 30 ACEERP C#CCC[NH+]1C[C@@H]2C[N@H+](C)CC[C@H]2C1 307387651 572463192 /nfs/dbraw/zinc/46/31/92/572463192.db2.gz DMBPJZKIYUOREC-RYUDHWBXSA-N 2 0 192.306 0.893 10 30 ACEERP C[NH+](C)/C=C/C#CC(C)(C)[NH3+] 307359485 572463792 /nfs/dbraw/zinc/46/37/92/572463792.db2.gz FHBJHVFUQHHBQZ-SOFGYWHQSA-N 2 0 152.241 0.802 10 30 ACEERP C=CC[NH+]1CC(CC[NH3+])C1 307364503 572468372 /nfs/dbraw/zinc/46/83/72/572468372.db2.gz KFFMETKVTAYVDU-UHFFFAOYSA-N 2 0 140.230 0.453 10 30 ACEERP C#CCC[NH+]1C[C@@H]2CC[N@@H+](C)C[C@@H]2C1 307387650 572469350 /nfs/dbraw/zinc/46/93/50/572469350.db2.gz DMBPJZKIYUOREC-NWDGAFQWSA-N 2 0 192.306 0.893 10 30 ACEERP C#C[C@@H](C)[NH2+][C@H](C)C1CC[NH2+]CC1 307377043 572469482 /nfs/dbraw/zinc/46/94/82/572469482.db2.gz VUQWZZBTJUBOAT-NXEZZACHSA-N 2 0 180.295 0.986 10 30 ACEERP C#C[C@H](CC)N1CCCO[C@@H](C[NH3+])C1 307327897 572475859 /nfs/dbraw/zinc/47/58/59/572475859.db2.gz JQQMRZPTOJHUHB-MNOVXSKESA-N 2 0 196.294 0.448 10 30 ACEERP C#CC[NH+]1CC[C@H]2C[N@H+](C)CC[C@H]21 307359756 572474688 /nfs/dbraw/zinc/47/46/88/572474688.db2.gz DMTLEYJZCQYUHF-WDEREUQCSA-N 2 0 178.279 0.646 10 30 ACEERP C#CC[NH+]1CC[C@@H]2C[N@H+](C)CC[C@H]21 307359739 572476449 /nfs/dbraw/zinc/47/64/49/572476449.db2.gz DMTLEYJZCQYUHF-GHMZBOCLSA-N 2 0 178.279 0.646 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H](C)C1CC[NH2+]CC1 307377048 572477269 /nfs/dbraw/zinc/47/72/69/572477269.db2.gz VUQWZZBTJUBOAT-UWVGGRQHSA-N 2 0 180.295 0.986 10 30 ACEERP C=CC[C@H]([NH3+])C[NH2+]CC 307352289 572477856 /nfs/dbraw/zinc/47/78/56/572477856.db2.gz VEFBTGPOSBVJKJ-ZETCQYMHSA-N 2 0 128.219 0.499 10 30 ACEERP C=C[C@H](C)[NH2+][C@H](C)[C@@H](C)[NH3+] 307434823 572485231 /nfs/dbraw/zinc/48/52/31/572485231.db2.gz PJDORNHDLONKKA-XLPZGREQSA-N 2 0 142.246 0.886 10 30 ACEERP C[N@@H+]1CC[C@@]2(CC[NH2+]C[C@H]2C#N)C1 250560991 572482364 /nfs/dbraw/zinc/48/23/64/572482364.db2.gz CLIKFVSUHFVECW-ZJUUUORDSA-N 2 0 179.267 0.441 10 30 ACEERP C#CCC[NH+]1C[C@H]2CC[N@@H+](C)C[C@@H]2C1 307387653 572483553 /nfs/dbraw/zinc/48/35/53/572483553.db2.gz DMBPJZKIYUOREC-VXGBXAGGSA-N 2 0 192.306 0.893 10 30 ACEERP C=CCN1CCC[N@@H+](C)C[C@@H]1C[NH3+] 250596422 572489727 /nfs/dbraw/zinc/48/97/27/572489727.db2.gz IUVGXQWNZKJJRU-JTQLQIEISA-N 2 0 183.299 0.137 10 30 ACEERP [NH3+]CCC/C=[NH+]\CCCC[NH3+] 307773249 572490458 /nfs/dbraw/zinc/49/04/58/572490458.db2.gz LCXSEVFWDVGICR-XFFZJAGNSA-N 3 0 157.261 0.535 10 30 ACEERP CC[NH2+]CC#CC[NH+](CC)CC 238271468 572496245 /nfs/dbraw/zinc/49/62/45/572496245.db2.gz MLJJFSWVTICGDF-UHFFFAOYSA-N 2 0 168.284 0.941 10 30 ACEERP CC[NH2+]CC(CS)C[NH2+]CC 238273316 572504108 /nfs/dbraw/zinc/50/41/08/572504108.db2.gz VRUBKYHVKKKVNV-UHFFFAOYSA-N 2 0 176.329 0.751 10 30 ACEERP C#CCC[NH2+][C@H]1CC[NH2+]C[C@@H]1C 307465186 572504632 /nfs/dbraw/zinc/50/46/32/572504632.db2.gz MNGAEUMJNMYDTL-UWVGGRQHSA-N 2 0 166.268 0.597 10 30 ACEERP CC[NH2+]CC/N=C/C=N/CC[NH2+]CC 238273706 572507298 /nfs/dbraw/zinc/50/72/98/572507298.db2.gz KIIWEAXLORSEOG-UTLPMFLDSA-N 2 0 198.314 0.347 10 30 ACEERP C#CCC[N@@H+](C)CCC[NH2+]C 87472693 572507963 /nfs/dbraw/zinc/50/79/63/572507963.db2.gz QXYQIBRRMICSAS-UHFFFAOYSA-N 2 0 154.257 0.551 10 30 ACEERP CN(CCC#N)[C@@H]1CCC[C@@H]1C[NH3+] 84213984 572511674 /nfs/dbraw/zinc/51/16/74/572511674.db2.gz QHWPFQUBHSEPFO-NXEZZACHSA-N 2 0 181.283 0.959 10 30 ACEERP C#CCC[NH2+][C@@H]1CC[NH2+]C[C@H]1C 307465184 572513403 /nfs/dbraw/zinc/51/34/03/572513403.db2.gz MNGAEUMJNMYDTL-NXEZZACHSA-N 2 0 166.268 0.597 10 30 ACEERP CN(CCC#N)[C@H]1CCC[C@@H]1C[NH3+] 84213985 572514042 /nfs/dbraw/zinc/51/40/42/572514042.db2.gz QHWPFQUBHSEPFO-ZJUUUORDSA-N 2 0 181.283 0.959 10 30 ACEERP C=CCN(C)C[C@@H]1CC[NH2+]1 307488281 572515063 /nfs/dbraw/zinc/51/50/63/572515063.db2.gz WJCLJJFGLROIAE-QMMMGPOBSA-N 2 0 140.230 0.466 10 30 ACEERP C=CC/C(=C\C[NH3+])C[NH3+] 307476345 572516380 /nfs/dbraw/zinc/51/63/80/572516380.db2.gz ZMQKPEJRAMBVHW-QPJJXVBHSA-N 2 0 126.203 0.406 10 30 ACEERP C#CCN[C@@](C[NH3+])(COC)C(C)C 87494490 572516401 /nfs/dbraw/zinc/51/64/01/572516401.db2.gz LEHIIJMTYHJNHC-JTQLQIEISA-N 2 0 184.283 0.209 10 30 ACEERP C#CCC[NH2+][C@H]1CC[NH2+]C[C@H]1C 307465190 572520500 /nfs/dbraw/zinc/52/05/00/572520500.db2.gz MNGAEUMJNMYDTL-ZJUUUORDSA-N 2 0 166.268 0.597 10 30 ACEERP C#CCC[NH2+][C@@H]1CC[NH2+]C[C@@H]1C 307465188 572523095 /nfs/dbraw/zinc/52/30/95/572523095.db2.gz MNGAEUMJNMYDTL-VHSXEESVSA-N 2 0 166.268 0.597 10 30 ACEERP C=CCN1CCC[N@@H+](C)C[C@@H]1CC[NH3+] 250661601 572523343 /nfs/dbraw/zinc/52/33/43/572523343.db2.gz YVLXMLKBUQGTJA-NSHDSACASA-N 2 0 197.326 0.527 10 30 ACEERP CCc1nccn1C[C@H](N)C#N 45322927 572524353 /nfs/dbraw/zinc/52/43/53/572524353.db2.gz HXTWIRLUGKSRPA-SSDOTTSWSA-N 2 0 164.212 0.296 10 30 ACEERP CCc1nccn1C[C@@H](N)C#N 45322929 572524452 /nfs/dbraw/zinc/52/44/52/572524452.db2.gz HXTWIRLUGKSRPA-ZETCQYMHSA-N 2 0 164.212 0.296 10 30 ACEERP CC(C)c1nccn1C[C@H](N)C#N 45321108 572524789 /nfs/dbraw/zinc/52/47/89/572524789.db2.gz GWCVUHJGLMVHNZ-MRVPVSSYSA-N 2 0 178.239 0.857 10 30 ACEERP Cc1nccn1C[C@H](N)C#N 45321582 572524935 /nfs/dbraw/zinc/52/49/35/572524935.db2.gz JPNMFISKCHJTKG-SSDOTTSWSA-N 2 0 150.185 0.042 10 30 ACEERP Cc1nccn1C[C@@H](N)C#N 45321586 572525373 /nfs/dbraw/zinc/52/53/73/572525373.db2.gz JPNMFISKCHJTKG-ZETCQYMHSA-N 2 0 150.185 0.042 10 30 ACEERP CC(C)c1nccn1C[C@@H](N)C#N 45321112 572527256 /nfs/dbraw/zinc/52/72/56/572527256.db2.gz GWCVUHJGLMVHNZ-QMMMGPOBSA-N 2 0 178.239 0.857 10 30 ACEERP C=C[C@H](C)[NH2+][C@@H](C)[C@@H](C)[NH3+] 307434821 572535028 /nfs/dbraw/zinc/53/50/28/572535028.db2.gz PJDORNHDLONKKA-RNJXMRFFSA-N 2 0 142.246 0.886 10 30 ACEERP C=CC/C(=C/C[NH3+])C[NH3+] 307513843 572543820 /nfs/dbraw/zinc/54/38/20/572543820.db2.gz ZMQKPEJRAMBVHW-DAXSKMNVSA-N 2 0 126.203 0.406 10 30 ACEERP C[C@H](C#N)C[NH2+]CCOCC[NH+](C)C 235146889 572547490 /nfs/dbraw/zinc/54/74/90/572547490.db2.gz PQRSDDTWLZROBV-SNVBAGLBSA-N 2 0 199.298 0.314 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CCCOC[C@H]1C 307515732 572547900 /nfs/dbraw/zinc/54/79/00/572547900.db2.gz UNKQTFBZNNJQJG-SNVBAGLBSA-N 2 0 184.283 0.612 10 30 ACEERP C=C(C[NH3+])C[N@@H+]1CCC[C@@]12CCOC2 307588726 572548827 /nfs/dbraw/zinc/54/88/27/572548827.db2.gz YIIRMLHATCXWKN-NSHDSACASA-N 2 0 196.294 0.756 10 30 ACEERP C=CCNC(=[NH2+])SCC[NH+](C)C 238311941 572551073 /nfs/dbraw/zinc/55/10/73/572551073.db2.gz FTKDDYCKEUHKIB-UHFFFAOYSA-N 2 0 187.312 0.992 10 30 ACEERP C=C(C[NH3+])C[N@@H+]1CCC[C@]12CCOC2 307588725 572558812 /nfs/dbraw/zinc/55/88/12/572558812.db2.gz YIIRMLHATCXWKN-LLVKDONJSA-N 2 0 196.294 0.756 10 30 ACEERP C=CC(C)(C)CNC(=[NH2+])NC(N)=[NH2+] 307508735 572562107 /nfs/dbraw/zinc/56/21/07/572562107.db2.gz BAMZFYAZSOELAD-UHFFFAOYSA-N 2 0 183.259 0.206 10 30 ACEERP CC#CCC[NH2+][C@@H](C)[C@H](C)[NH3+] 307567561 572562656 /nfs/dbraw/zinc/56/26/56/572562656.db2.gz QWWPMRIWUSDLRY-IUCAKERBSA-N 2 0 154.257 0.725 10 30 ACEERP C=CC[N@H+]1C[C@H](C)O[C@H](CC[NH3+])C1 251538730 572566310 /nfs/dbraw/zinc/56/63/10/572566310.db2.gz BHODGYDVYHNBRC-VHSXEESVSA-N 2 0 184.283 0.611 10 30 ACEERP C=CC[N@H+]1C[C@@H](C)O[C@H](CC[NH3+])C1 251538724 572566561 /nfs/dbraw/zinc/56/65/61/572566561.db2.gz BHODGYDVYHNBRC-NXEZZACHSA-N 2 0 184.283 0.611 10 30 ACEERP CC#CCC[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 306199513 572567661 /nfs/dbraw/zinc/56/76/61/572567661.db2.gz JAHCFHSZXGAJMH-NWDGAFQWSA-N 2 0 192.306 0.941 10 30 ACEERP C/[NH+]=C\C(C)(C)C[NH2+]C 307826060 572569325 /nfs/dbraw/zinc/56/93/25/572569325.db2.gz WOXVTPGMBZPXJT-YVMONPNESA-N 2 0 128.219 0.933 10 30 ACEERP C=CCC[NH2+][C@H](C)[C@H](C)[NH3+] 306205649 572573325 /nfs/dbraw/zinc/57/33/25/572573325.db2.gz SFRWESUTGJMLAV-JGVFFNPUSA-N 2 0 142.246 0.888 10 30 ACEERP C#CC[NH2+][C@H](C)CCC[NH3+] 306215002 572575417 /nfs/dbraw/zinc/57/54/17/572575417.db2.gz IGQSRXYUWAEIOH-MRVPVSSYSA-N 2 0 140.230 0.337 10 30 ACEERP C=CCC[NH2+][C@H](C)[C@@H](C)[NH3+] 306205643 572575845 /nfs/dbraw/zinc/57/58/45/572575845.db2.gz SFRWESUTGJMLAV-HTQZYQBOSA-N 2 0 142.246 0.888 10 30 ACEERP C#CC[C@H](C)[NH2+][C@@H]1CN(C)C[C@@H]1C 306233657 572576913 /nfs/dbraw/zinc/57/69/13/572576913.db2.gz CTEBERYXOIVIFH-GARJFASQSA-N 2 0 180.295 0.938 10 30 ACEERP C=CCC[NH2+][C@@H](C)[C@@H](C)[NH3+] 306205653 572581820 /nfs/dbraw/zinc/58/18/20/572581820.db2.gz SFRWESUTGJMLAV-SFYZADRCSA-N 2 0 142.246 0.888 10 30 ACEERP CC#CCC[NH2+][C@H](C)[C@@H](C)[NH3+] 307567644 572581846 /nfs/dbraw/zinc/58/18/46/572581846.db2.gz QWWPMRIWUSDLRY-RKDXNWHRSA-N 2 0 154.257 0.725 10 30 ACEERP CC#CC[N@@H+]1C[C@H](C)[C@@](C)(C[NH3+])C1 306286713 572582699 /nfs/dbraw/zinc/58/26/99/572582699.db2.gz DSIHBBCTOYFPQK-QWRGUYRKSA-N 2 0 180.295 0.926 10 30 ACEERP C=CCN1C[C@@H](C)[N@@H+](C)C[C@@H]1CC[NH3+] 251584760 572583549 /nfs/dbraw/zinc/58/35/49/572583549.db2.gz FFWWRTPCZLHDRH-MNOVXSKESA-N 2 0 197.326 0.526 10 30 ACEERP C=CCN1C[C@H](C)[N@@H+](C)C[C@@H]1CC[NH3+] 251584769 572583569 /nfs/dbraw/zinc/58/35/69/572583569.db2.gz FFWWRTPCZLHDRH-QWRGUYRKSA-N 2 0 197.326 0.526 10 30 ACEERP C[C@@H]1C[NH2+]C[C@H](C#N)[C@]12CC[N@H+](C)C2 251562505 572586342 /nfs/dbraw/zinc/58/63/42/572586342.db2.gz BRZDAGKNWRKLQD-VWYCJHECSA-N 2 0 193.294 0.687 10 30 ACEERP C=CC[C@@H]([NH3+])C[NH2+]C 306259084 572588216 /nfs/dbraw/zinc/58/82/16/572588216.db2.gz ZHNDELHHXSKLRO-ZCFIWIBFSA-N 2 0 114.192 0.109 10 30 ACEERP C[C@@H]1C[NH2+]C[C@@H](C#N)[C@]12CC[N@H+](C)C2 251562496 572589285 /nfs/dbraw/zinc/58/92/85/572589285.db2.gz BRZDAGKNWRKLQD-MXWKQRLJSA-N 2 0 193.294 0.687 10 30 ACEERP C=CC[C@H]([NH3+])C[NH2+]C 306259083 572589303 /nfs/dbraw/zinc/58/93/03/572589303.db2.gz ZHNDELHHXSKLRO-LURJTMIESA-N 2 0 114.192 0.109 10 30 ACEERP C#CCCC[N@H+]1CC[C@H](C[NH3+])C1 160976186 572590154 /nfs/dbraw/zinc/59/01/54/572590154.db2.gz JFPLNANAQITLBP-SNVBAGLBSA-N 2 0 166.268 0.680 10 30 ACEERP C=CCC[NH2+][C@@H](C)[C@H](C)[NH3+] 306205655 572592639 /nfs/dbraw/zinc/59/26/39/572592639.db2.gz SFRWESUTGJMLAV-YUMQZZPRSA-N 2 0 142.246 0.888 10 30 ACEERP C=CC[NH2+][C@H](C)CCC[NH3+] 306273034 572593648 /nfs/dbraw/zinc/59/36/48/572593648.db2.gz ZHRBWOGGIWQNRC-MRVPVSSYSA-N 2 0 142.246 0.889 10 30 ACEERP C=CC[NH2+][C@@H](C)CCC[NH3+] 306273035 572594519 /nfs/dbraw/zinc/59/45/19/572594519.db2.gz ZHRBWOGGIWQNRC-QMMMGPOBSA-N 2 0 142.246 0.889 10 30 ACEERP C#CC[NH2+][C@@H](C)CCC[NH3+] 306215007 572596065 /nfs/dbraw/zinc/59/60/65/572596065.db2.gz IGQSRXYUWAEIOH-QMMMGPOBSA-N 2 0 140.230 0.337 10 30 ACEERP C=CC[N@H+]1C[C@H](C[NH3+])N(C)CC[C@H]1C 251602719 572597284 /nfs/dbraw/zinc/59/72/84/572597284.db2.gz GJRCRPASQJUDNB-MNOVXSKESA-N 2 0 197.326 0.526 10 30 ACEERP C=CC[N@H+]1C[C@H](C[NH3+])N(C)CC[C@@H]1C 251602744 572597531 /nfs/dbraw/zinc/59/75/31/572597531.db2.gz GJRCRPASQJUDNB-QWRGUYRKSA-N 2 0 197.326 0.526 10 30 ACEERP C#CCCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@H]2C1 306337581 572598070 /nfs/dbraw/zinc/59/80/70/572598070.db2.gz VGFOVMWPTWGDIG-NEPJUHHUSA-N 2 0 192.306 0.941 10 30 ACEERP CC#CC[NH2+]C[C@@H](C)C[NH3+] 306317239 572599898 /nfs/dbraw/zinc/59/98/98/572599898.db2.gz HTQOCWYGRVPEQR-QMMMGPOBSA-N 2 0 140.230 0.194 10 30 ACEERP C=CC[C@@H]([NH3+])C[NH2+]CCC 306364048 572600843 /nfs/dbraw/zinc/60/08/43/572600843.db2.gz AVOHHXQTBFSRMC-MRVPVSSYSA-N 2 0 142.246 0.889 10 30 ACEERP C=CCC[C@H]([NH3+])C[NH2+]CC 306310960 572604663 /nfs/dbraw/zinc/60/46/63/572604663.db2.gz QYYQSLFKARRTEK-QMMMGPOBSA-N 2 0 142.246 0.889 10 30 ACEERP C=CCN1[C@@H](C)C[N@H+](C)C[C@H]1CC[NH3+] 251646635 572605008 /nfs/dbraw/zinc/60/50/08/572605008.db2.gz JOYYOFGILGQQLE-WDEREUQCSA-N 2 0 197.326 0.526 10 30 ACEERP CC#CC[NH+]1CC[C@H]2C[NH2+]C[C@@H]2CC1 306311637 572605286 /nfs/dbraw/zinc/60/52/86/572605286.db2.gz VHSYADBLEVFETL-RYUDHWBXSA-N 2 0 192.306 0.941 10 30 ACEERP CC#CC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 306311639 572605485 /nfs/dbraw/zinc/60/54/85/572605485.db2.gz VHSYADBLEVFETL-TXEJJXNPSA-N 2 0 192.306 0.941 10 30 ACEERP C#CCNCC(C)(C)[NH2+]C 306376005 572605737 /nfs/dbraw/zinc/60/57/37/572605737.db2.gz MXTYBOTZACTLEF-UHFFFAOYSA-N 2 0 140.230 0.207 10 30 ACEERP C=CCN1[C@H](C)C[N@H+](C)C[C@H]1CC[NH3+] 251646630 572605978 /nfs/dbraw/zinc/60/59/78/572605978.db2.gz JOYYOFGILGQQLE-GHMZBOCLSA-N 2 0 197.326 0.526 10 30 ACEERP C=CC[N@@H+]1C[C@@H](C)CN(C)[C@@H](C[NH3+])C1 251680557 572607596 /nfs/dbraw/zinc/60/75/96/572607596.db2.gz MJRDWLDLNLGCDC-QWRGUYRKSA-N 2 0 197.326 0.383 10 30 ACEERP C=CC[N@H+]1C[C@H](C[NH3+])N(C)C[C@@H](C)C1 251680555 572607703 /nfs/dbraw/zinc/60/77/03/572607703.db2.gz MJRDWLDLNLGCDC-MNOVXSKESA-N 2 0 197.326 0.383 10 30 ACEERP C=CCCN1CCN(C)C[C@H]1C[NH3+] 87613675 572608670 /nfs/dbraw/zinc/60/86/70/572608670.db2.gz YBSUKTWLJCWZDJ-SNVBAGLBSA-N 2 0 183.299 0.137 10 30 ACEERP C#CCCC[NH2+]CC(C)(C)[NH2+]C 308073055 572608705 /nfs/dbraw/zinc/60/87/05/572608705.db2.gz CHGJDLHEBOBIGB-UHFFFAOYSA-N 2 0 168.284 0.987 10 30 ACEERP C=CCCCN1CCN(C)C[C@H]1C[NH3+] 87613803 572609244 /nfs/dbraw/zinc/60/92/44/572609244.db2.gz AVCZATNETQQSIV-LLVKDONJSA-N 2 0 197.326 0.527 10 30 ACEERP CC#CC[NH2+]C[C@H](C)C[NH3+] 306317231 572609477 /nfs/dbraw/zinc/60/94/77/572609477.db2.gz HTQOCWYGRVPEQR-MRVPVSSYSA-N 2 0 140.230 0.194 10 30 ACEERP C=C(CC)CN1CCN(C)C[C@@H]1C[NH3+] 87613806 572609791 /nfs/dbraw/zinc/60/97/91/572609791.db2.gz ZJRQUEACCMBXNQ-NSHDSACASA-N 2 0 197.326 0.527 10 30 ACEERP C#CCN(C)[C@@H]1C[NH+]2CCC1CC2 306391215 572609892 /nfs/dbraw/zinc/60/98/92/572609892.db2.gz BVYFQTHOMQRAAI-LLVKDONJSA-N 2 0 178.279 0.646 10 30 ACEERP C#CCC[NH+]1CC[C@@H]2C[NH2+]C[C@H]2CC1 306378941 572613654 /nfs/dbraw/zinc/61/36/54/572613654.db2.gz PDMYSTNAMCLKPZ-VXGBXAGGSA-N 2 0 192.306 0.941 10 30 ACEERP C=CC[C@H]([NH3+])C[NH2+]CCC 306364058 572613756 /nfs/dbraw/zinc/61/37/56/572613756.db2.gz AVOHHXQTBFSRMC-QMMMGPOBSA-N 2 0 142.246 0.889 10 30 ACEERP C#CCC[NH+]1CC[C@H]2C[NH2+]C[C@@H]2CC1 306378939 572614240 /nfs/dbraw/zinc/61/42/40/572614240.db2.gz PDMYSTNAMCLKPZ-RYUDHWBXSA-N 2 0 192.306 0.941 10 30 ACEERP CC#CCC[N@@H+]1CCCO[C@H](C[NH3+])C1 306319448 572618201 /nfs/dbraw/zinc/61/82/01/572618201.db2.gz AGKVMZAVBYDQPS-LLVKDONJSA-N 2 0 196.294 0.449 10 30 ACEERP C#CCCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306337584 572619600 /nfs/dbraw/zinc/61/96/00/572619600.db2.gz VGFOVMWPTWGDIG-VXGBXAGGSA-N 2 0 192.306 0.941 10 30 ACEERP C[C@H](CNC(=[NH2+])NC(N)=[NH2+])C(C)(C)C 211093133 572619716 /nfs/dbraw/zinc/61/97/16/572619716.db2.gz DWMLTZWCQHVKRR-ZCFIWIBFSA-N 2 0 199.302 0.257 10 30 ACEERP CC#CCC[N@@H+]1CCCO[C@@H](C[NH3+])C1 306319450 572621085 /nfs/dbraw/zinc/62/10/85/572621085.db2.gz AGKVMZAVBYDQPS-NSHDSACASA-N 2 0 196.294 0.449 10 30 ACEERP C#CCN1C[C@H]2C[N@@H+](CC)C[C@H]2C1 306447386 572623761 /nfs/dbraw/zinc/62/37/61/572623761.db2.gz VUEUXZNBIKKYBW-PHIMTYICSA-N 2 0 178.279 0.503 10 30 ACEERP C=CCN1C[C@@H](C)N(C)C[C@@H]1C[NH3+] 251736590 572625616 /nfs/dbraw/zinc/62/56/16/572625616.db2.gz QZJSZBHZLFZCKK-ZJUUUORDSA-N 2 0 183.299 0.136 10 30 ACEERP C=CC[N@H+]1CC[C@@H](C)N(C)[C@H](C[NH3+])C1 251733457 572626641 /nfs/dbraw/zinc/62/66/41/572626641.db2.gz QSDNSOAEVBVNHG-GHMZBOCLSA-N 2 0 197.326 0.526 10 30 ACEERP C#CCC[NH2+][C@H](C)[C@H](C)[NH3+] 307660855 572626671 /nfs/dbraw/zinc/62/66/71/572626671.db2.gz UYIXIXRVPZFYIH-JGVFFNPUSA-N 2 0 140.230 0.335 10 30 ACEERP C#C[C@@H](C)[NH2+]C[C@@H](C)C[NH3+] 306458588 572627542 /nfs/dbraw/zinc/62/75/42/572627542.db2.gz ZWIDCPQTGBGEFB-JGVFFNPUSA-N 2 0 140.230 0.193 10 30 ACEERP C#CC[NH+]1C[C@H]2CC[N@@H+](C)C[C@@H]2C1 307631273 572628913 /nfs/dbraw/zinc/62/89/13/572628913.db2.gz YATMDAJVILAITR-GHMZBOCLSA-N 2 0 178.279 0.503 10 30 ACEERP C#C[C@H](CC)[NH2+][C@H]1CC[NH2+]C[C@H]1C 306475081 572629695 /nfs/dbraw/zinc/62/96/95/572629695.db2.gz HEYJXTOZFBYDBL-MXWKQRLJSA-N 2 0 180.295 0.986 10 30 ACEERP C=CCC[NH+]1CC2=C(C[NH2+]C2)C1 306429461 572629877 /nfs/dbraw/zinc/62/98/77/572629877.db2.gz PBCZZRMLTXEVAO-UHFFFAOYSA-N 2 0 164.252 0.778 10 30 ACEERP C=CC[N@H+]1C[C@H](CC[NH3+])N(C)C[C@H]1C 251775152 572630291 /nfs/dbraw/zinc/63/02/91/572630291.db2.gz VOHJBTPTAWMFGH-MNOVXSKESA-N 2 0 197.326 0.526 10 30 ACEERP C#C[C@H](CC)N(C)[C@H](C)C[NH3+] 307651320 572631691 /nfs/dbraw/zinc/63/16/91/572631691.db2.gz IPXGKACEWCAVIS-RKDXNWHRSA-N 2 0 154.257 0.677 10 30 ACEERP C#C[C@H](CC)[NH2+][C@@H]1CC[NH2+]C[C@H]1C 306475079 572633926 /nfs/dbraw/zinc/63/39/26/572633926.db2.gz HEYJXTOZFBYDBL-GMTAPVOTSA-N 2 0 180.295 0.986 10 30 ACEERP CC#CCN[C@]1(C[NH3+])CC[C@H]2C[C@H]21 306408754 572634429 /nfs/dbraw/zinc/63/44/29/572634429.db2.gz ZPFYMQJCOVRZHY-AXFHLTTASA-N 2 0 178.279 0.727 10 30 ACEERP C=CC[NH2+][C@H](C)[C@H]1CC[NH2+]C1 307649402 572634454 /nfs/dbraw/zinc/63/44/54/572634454.db2.gz GHFARNCEQQUNQI-BDAKNGLRSA-N 2 0 154.257 0.760 10 30 ACEERP C#C[C@@H](C)[NH2+]C[C@H](C)C[NH3+] 306458587 572634538 /nfs/dbraw/zinc/63/45/38/572634538.db2.gz ZWIDCPQTGBGEFB-HTQZYQBOSA-N 2 0 140.230 0.193 10 30 ACEERP C=CC[N@H+]1C[C@H](CC[NH3+])N(C)C[C@@H]1C 251775155 572635514 /nfs/dbraw/zinc/63/55/14/572635514.db2.gz VOHJBTPTAWMFGH-QWRGUYRKSA-N 2 0 197.326 0.526 10 30 ACEERP C=CC[N@H+]1CCCN(C)[C@H](C[NH3+])C1 250359169 572636587 /nfs/dbraw/zinc/63/65/87/572636587.db2.gz BLMOYVQSKMULLU-SNVBAGLBSA-N 2 0 183.299 0.137 10 30 ACEERP C#CCCNC1(C[NH3+])CSC1 307698476 572638910 /nfs/dbraw/zinc/63/89/10/572638910.db2.gz IALLWIMJKKKPJO-UHFFFAOYSA-N 2 0 170.281 0.044 10 30 ACEERP C#CC[C@H](C)[NH2+][C@@H](C)[C@@H](C)[NH3+] 307615279 572640203 /nfs/dbraw/zinc/64/02/03/572640203.db2.gz OEEJXBKJZQVWRO-YIZRAAEISA-N 2 0 154.257 0.724 10 30 ACEERP C=C[C@H](C)[NH2+]CC1CN(C)C1 307661427 572640331 /nfs/dbraw/zinc/64/03/31/572640331.db2.gz VDIABHPVUYYIGE-QMMMGPOBSA-N 2 0 154.257 0.712 10 30 ACEERP C#C[C@H](C)[NH2+]C[C@H](C)C[NH3+] 306458589 572640747 /nfs/dbraw/zinc/64/07/47/572640747.db2.gz ZWIDCPQTGBGEFB-SFYZADRCSA-N 2 0 140.230 0.193 10 30 ACEERP C=C[C@@H](C)[NH2+]C[C@@H](C)C[NH3+] 306423138 572642103 /nfs/dbraw/zinc/64/21/03/572642103.db2.gz AYYKBORDCSFTCI-JGVFFNPUSA-N 2 0 142.246 0.745 10 30 ACEERP C#CCC[NH2+]C[C@H]1CCC[NH2+]C1 87647307 572643027 /nfs/dbraw/zinc/64/30/27/572643027.db2.gz IYQDXKBIEDKIJD-SNVBAGLBSA-N 2 0 166.268 0.599 10 30 ACEERP C#CC[NH+]1C[C@@H]2CC[N@@H+](C)C[C@@H]2C1 307631292 572644812 /nfs/dbraw/zinc/64/48/12/572644812.db2.gz YATMDAJVILAITR-WDEREUQCSA-N 2 0 178.279 0.503 10 30 ACEERP C=CC[C@H]([NH3+])C[NH2+]C1CC1 307625042 572646630 /nfs/dbraw/zinc/64/66/30/572646630.db2.gz OZWIVBASTLOOLG-ZETCQYMHSA-N 2 0 140.230 0.642 10 30 ACEERP C=CC[C@@H](C)[NH2+]CCN 306482712 572646768 /nfs/dbraw/zinc/64/67/68/572646768.db2.gz NDHIYGAFDDIHJG-SSDOTTSWSA-N 2 0 128.219 0.499 10 30 ACEERP C=CC[NH2+][C@@H](C)[C@@H]1CC[NH2+]C1 307649404 572648627 /nfs/dbraw/zinc/64/86/27/572648627.db2.gz GHFARNCEQQUNQI-DTWKUNHWSA-N 2 0 154.257 0.760 10 30 ACEERP C=CC[NH2+][C@@H](C)[C@H]1CC[NH2+]C1 307649407 572649139 /nfs/dbraw/zinc/64/91/39/572649139.db2.gz GHFARNCEQQUNQI-IUCAKERBSA-N 2 0 154.257 0.760 10 30 ACEERP C=CC[NH2+][C@@H](C)[C@@H](C)[NH3+] 306486044 572650873 /nfs/dbraw/zinc/65/08/73/572650873.db2.gz WMTJXLZIYFNEGF-RQJHMYQMSA-N 2 0 128.219 0.498 10 30 ACEERP C=CC[NH2+][C@@H]1CCN(CC)C1 307618492 572651179 /nfs/dbraw/zinc/65/11/79/572651179.db2.gz TWCVGVZPHMQZLN-SECBINFHSA-N 2 0 154.257 0.856 10 30 ACEERP C/C=C\CSC(=[NH2+])NC(N)=[NH2+] 307856757 572651633 /nfs/dbraw/zinc/65/16/33/572651633.db2.gz FBLXHWBBCUHVHF-IHWYPQMZSA-N 2 0 172.257 0.504 10 30 ACEERP CC#CCN[C@]1(C[NH3+])COC(C)(C)C1 307643550 572651982 /nfs/dbraw/zinc/65/19/82/572651982.db2.gz PGQXCBGWFABVNW-LLVKDONJSA-N 2 0 196.294 0.496 10 30 ACEERP C=CC[NH2+][C@H](C)[C@H](C)[NH3+] 306486042 572652642 /nfs/dbraw/zinc/65/26/42/572652642.db2.gz WMTJXLZIYFNEGF-NKWVEPMBSA-N 2 0 128.219 0.498 10 30 ACEERP NC(=[NH2+])NC(=[NH2+])SC/C=C\Cl 307855654 572653815 /nfs/dbraw/zinc/65/38/15/572653815.db2.gz DPOPUJNNFIRHMD-UPHRSURJSA-N 2 0 192.675 0.680 10 30 ACEERP C=C[C@H]([NH3+])CC[NH+]1CCCC1 307650955 572654845 /nfs/dbraw/zinc/65/48/45/572654845.db2.gz HXYDVXGFVJGMEA-VIFPVBQESA-N 2 0 154.257 0.986 10 30 ACEERP C#C[C@H](CC)[NH2+]C[C@@H](C)C[NH3+] 307857763 572657740 /nfs/dbraw/zinc/65/77/40/572657740.db2.gz DIVDXJDYIIUESP-DTWKUNHWSA-N 2 0 154.257 0.583 10 30 ACEERP C#C[C@H](CC)[NH2+]C[C@H](C)C[NH3+] 307857765 572658571 /nfs/dbraw/zinc/65/85/71/572658571.db2.gz DIVDXJDYIIUESP-RKDXNWHRSA-N 2 0 154.257 0.583 10 30 ACEERP C#C[C@H](C)[NH+]1CC[C@H]2C[NH2+]C[C@@H]2CC1 307689172 572659971 /nfs/dbraw/zinc/65/99/71/572659971.db2.gz GJYJQVMDQMYYAX-SRVKXCTJSA-N 2 0 192.306 0.940 10 30 ACEERP C#C[C@@H](CC)[NH2+]C[C@@H](C)C[NH3+] 307857764 572660245 /nfs/dbraw/zinc/66/02/45/572660245.db2.gz DIVDXJDYIIUESP-IUCAKERBSA-N 2 0 154.257 0.583 10 30 ACEERP C#C[C@@H](CC)[NH2+]C[C@H](C)C[NH3+] 307857762 572660256 /nfs/dbraw/zinc/66/02/56/572660256.db2.gz DIVDXJDYIIUESP-BDAKNGLRSA-N 2 0 154.257 0.583 10 30 ACEERP C=CC[NH2+][C@H](C)[C@@H](C)[NH3+] 306486043 572661647 /nfs/dbraw/zinc/66/16/47/572661647.db2.gz WMTJXLZIYFNEGF-RNFRBKRXSA-N 2 0 128.219 0.498 10 30 ACEERP C#C[C@H](C)[NH2+]C[C@@H](C)C[NH3+] 306458590 572661658 /nfs/dbraw/zinc/66/16/58/572661658.db2.gz ZWIDCPQTGBGEFB-YUMQZZPRSA-N 2 0 140.230 0.193 10 30 ACEERP C=C[C@H](C)[NH2+]C[C@@H](C)C[NH3+] 306423143 572665351 /nfs/dbraw/zinc/66/53/51/572665351.db2.gz AYYKBORDCSFTCI-YUMQZZPRSA-N 2 0 142.246 0.745 10 30 ACEERP C=C(CC)C[N@H+](C)C[C@H](O)C[NH3+] 308088922 572666684 /nfs/dbraw/zinc/66/66/84/572666684.db2.gz ROBPOJQWZCGSHZ-SECBINFHSA-N 2 0 172.272 0.204 10 30 ACEERP C#C[C@H](CC)[NH2+][C@@H]1CC[NH2+]C[C@@H]1C 306475080 572667666 /nfs/dbraw/zinc/66/76/66/572667666.db2.gz HEYJXTOZFBYDBL-HBNTYKKESA-N 2 0 180.295 0.986 10 30 ACEERP C=C(CC)C[N@H+](C)C[C@@H](O)C[NH3+] 308088923 572669857 /nfs/dbraw/zinc/66/98/57/572669857.db2.gz ROBPOJQWZCGSHZ-VIFPVBQESA-N 2 0 172.272 0.204 10 30 ACEERP C#C[C@H](C)N[C@]1(C[NH3+])C[C@@H](C)[C@@H]1C 306557793 572669935 /nfs/dbraw/zinc/66/99/35/572669935.db2.gz JJJLSNGWWYPUGK-RCWTZXSCSA-N 2 0 180.295 0.971 10 30 ACEERP C#CC[N@H+](CC)C/C=C\C[NH3+] 307865383 572671621 /nfs/dbraw/zinc/67/16/21/572671621.db2.gz FOUMHUGUBQGUPQ-WAYWQWQTSA-N 2 0 152.241 0.456 10 30 ACEERP C#CC[N@H+](CC)C/C=C/C[NH3+] 307865381 572673028 /nfs/dbraw/zinc/67/30/28/572673028.db2.gz FOUMHUGUBQGUPQ-AATRIKPKSA-N 2 0 152.241 0.456 10 30 ACEERP C#CC[C@H](C)[NH2+][C@H](C)[C@@H](C)[NH3+] 307615277 572673735 /nfs/dbraw/zinc/67/37/35/572673735.db2.gz OEEJXBKJZQVWRO-DJLDLDEBSA-N 2 0 154.257 0.724 10 30 ACEERP CC#CC[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@H]2C1 306579050 572674105 /nfs/dbraw/zinc/67/41/05/572674105.db2.gz MRGAUTUEDSFZQI-IJLUTSLNSA-N 2 0 192.306 0.987 10 30 ACEERP CC#CC[NH2+][C@@H]1CC[C@H]2C[NH2+]C[C@H]2C1 306579051 572676292 /nfs/dbraw/zinc/67/62/92/572676292.db2.gz MRGAUTUEDSFZQI-QJPTWQEYSA-N 2 0 192.306 0.987 10 30 ACEERP C#C[C@H](C)[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 307689170 572675167 /nfs/dbraw/zinc/67/51/67/572675167.db2.gz GJYJQVMDQMYYAX-SDDRHHMPSA-N 2 0 192.306 0.940 10 30 ACEERP C#CC[NH+]1CCC([C@H]2CC[NH2+]C2)CC1 307604621 572676342 /nfs/dbraw/zinc/67/63/42/572676342.db2.gz WSOJXUKQHPSUOJ-LBPRGKRZSA-N 2 0 192.306 0.941 10 30 ACEERP C=C[C@H](C)[NH2+]CC(C)(C)[NH3+] 306503477 572675780 /nfs/dbraw/zinc/67/57/80/572675780.db2.gz HWRWKNAWQKLTQK-ZETCQYMHSA-N 2 0 142.246 0.888 10 30 ACEERP C=CC[NH+]1C[C@@H]2C[N@@H+](C)C[C@@H]2C1 306581679 572675888 /nfs/dbraw/zinc/67/58/88/572675888.db2.gz ZXRUANDPOZDBED-AOOOYVTPSA-N 2 0 166.268 0.666 10 30 ACEERP C#C[C@@H](CC)N(C)C[C@@H](C)[NH3+] 307677969 572677716 /nfs/dbraw/zinc/67/77/16/572677716.db2.gz NLSATPCZLHYSGC-BDAKNGLRSA-N 2 0 154.257 0.677 10 30 ACEERP C#CC[C@H](C)[NH2+][C@H]1CC[NH2+]C[C@@H]1C 306534262 572677854 /nfs/dbraw/zinc/67/78/54/572677854.db2.gz KSOVLZULSPSRHZ-DCAQKATOSA-N 2 0 180.295 0.986 10 30 ACEERP C#C[C@H](C)[NH+]1CC[C@@H]2C[NH2+]C[C@H]2CC1 307689168 572678923 /nfs/dbraw/zinc/67/89/23/572678923.db2.gz GJYJQVMDQMYYAX-QJPTWQEYSA-N 2 0 192.306 0.940 10 30 ACEERP C#CC[NH+]1CCC([C@@H]2CC[NH2+]C2)CC1 307604620 572679463 /nfs/dbraw/zinc/67/94/63/572679463.db2.gz WSOJXUKQHPSUOJ-GFCCVEGCSA-N 2 0 192.306 0.941 10 30 ACEERP C#CC[NH+]1C[C@@H]2C[N@H+](C)CC[C@H]2C1 307631275 572682426 /nfs/dbraw/zinc/68/24/26/572682426.db2.gz YATMDAJVILAITR-QWRGUYRKSA-N 2 0 178.279 0.503 10 30 ACEERP N#CCCCN1C[C@H]2CCC[NH2+][C@H]2C1 299894665 572682999 /nfs/dbraw/zinc/68/29/99/572682999.db2.gz YZFRCQPZJYXYKC-MNOVXSKESA-N 2 0 193.294 0.974 10 30 ACEERP C=C[C@@H](C)[NH2+]CC(C)(C)[NH3+] 306503476 572683092 /nfs/dbraw/zinc/68/30/92/572683092.db2.gz HWRWKNAWQKLTQK-SSDOTTSWSA-N 2 0 142.246 0.888 10 30 ACEERP C#C[C@@H](C)[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]2CC1 307689174 572683600 /nfs/dbraw/zinc/68/36/00/572683600.db2.gz GJYJQVMDQMYYAX-UTUOFQBUSA-N 2 0 192.306 0.940 10 30 ACEERP N#CCCCN1C[C@@H]2CCC[NH2+][C@H]2C1 299894666 572684452 /nfs/dbraw/zinc/68/44/52/572684452.db2.gz YZFRCQPZJYXYKC-QWRGUYRKSA-N 2 0 193.294 0.974 10 30 ACEERP C=C(C[NH3+])CN1CCC[C@H](O)CC1 306531131 572684644 /nfs/dbraw/zinc/68/46/44/572684644.db2.gz HYACTZSXPOSEFV-JTQLQIEISA-N 2 0 184.283 0.348 10 30 ACEERP C#C[C@@H](CC)N(C)[C@@H](C)C[NH3+] 307651319 572685523 /nfs/dbraw/zinc/68/55/23/572685523.db2.gz IPXGKACEWCAVIS-IUCAKERBSA-N 2 0 154.257 0.677 10 30 ACEERP C=CC[N@@H+]1CCO[C@H]2C[NH2+]CC[C@H]2C1 306596104 572686637 /nfs/dbraw/zinc/68/66/37/572686637.db2.gz UXCHQOSGLWDCKX-QWRGUYRKSA-N 2 0 196.294 0.483 10 30 ACEERP C#CCC[NH2+][C@@H](C)[C@H](C)[NH3+] 307660968 572688984 /nfs/dbraw/zinc/68/89/84/572688984.db2.gz UYIXIXRVPZFYIH-YUMQZZPRSA-N 2 0 140.230 0.335 10 30 ACEERP CN(CC[NH3+])CCCC#N 54418746 572690864 /nfs/dbraw/zinc/69/08/64/572690864.db2.gz FYSJPOYLDSELAO-UHFFFAOYSA-N 2 0 141.218 0.181 10 30 ACEERP C=C(C[NH3+])C[N@@H+]1CC[C@@H](O)[C@H](C)C1 299967785 572692576 /nfs/dbraw/zinc/69/25/76/572692576.db2.gz ZTAVFYPQADHLKN-NXEZZACHSA-N 2 0 184.283 0.204 10 30 ACEERP C=C(C[NH3+])CN1CC[N@H+](C)[C@H](C)C1 299965318 572695274 /nfs/dbraw/zinc/69/52/74/572695274.db2.gz LBZOUTFLDUURDB-SNVBAGLBSA-N 2 0 183.299 0.137 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CC[C@@H](C)[C@H](O)C1 299964707 572696048 /nfs/dbraw/zinc/69/60/48/572696048.db2.gz GPLVXMQVDCOUSN-NXEZZACHSA-N 2 0 184.283 0.204 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CC[C@H](C)[C@H](O)C1 299964709 572696191 /nfs/dbraw/zinc/69/61/91/572696191.db2.gz GPLVXMQVDCOUSN-VHSXEESVSA-N 2 0 184.283 0.204 10 30 ACEERP C=CCC[C@@H](C)NC(=[NH2+])NC(N)=[NH2+] 238413490 572696399 /nfs/dbraw/zinc/69/63/99/572696399.db2.gz WWHIKLMBEQMUNW-ZCFIWIBFSA-N 2 0 183.259 0.349 10 30 ACEERP C=C(C[NH3+])CN1CC[N@@H+]2CCC[C@H]2C1 299967039 572696509 /nfs/dbraw/zinc/69/65/09/572696509.db2.gz VDWMHIXBFGRYKF-NSHDSACASA-N 2 0 195.310 0.281 10 30 ACEERP CC#CC[NH2+][C@H](C)C1CC[NH2+]CC1 306574502 572697394 /nfs/dbraw/zinc/69/73/94/572697394.db2.gz ILMXYHYDSVRGJZ-SNVBAGLBSA-N 2 0 180.295 0.987 10 30 ACEERP C#CC[C@H](C)[NH2+][C@H]1CC[NH2+]C[C@H]1C 306534269 572697761 /nfs/dbraw/zinc/69/77/61/572697761.db2.gz KSOVLZULSPSRHZ-VWYCJHECSA-N 2 0 180.295 0.986 10 30 ACEERP C=CC[NH+]1C[C@@H]2C[NH+](C)C[C@H]2C1 306581681 572698168 /nfs/dbraw/zinc/69/81/68/572698168.db2.gz ZXRUANDPOZDBED-UWVGGRQHSA-N 2 0 166.268 0.666 10 30 ACEERP C=C(C[NH3+])C[N@@H+]1CC[C@H](O)[C@H](C)C1 299967787 572698521 /nfs/dbraw/zinc/69/85/21/572698521.db2.gz ZTAVFYPQADHLKN-ZJUUUORDSA-N 2 0 184.283 0.204 10 30 ACEERP CC#CC[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306579049 572698976 /nfs/dbraw/zinc/69/89/76/572698976.db2.gz MRGAUTUEDSFZQI-GRYCIOLGSA-N 2 0 192.306 0.987 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CC=C[C@@H]([NH3+])C1 714204292 572703278 /nfs/dbraw/zinc/70/32/78/572703278.db2.gz IZVJVKVIXBTVTD-WDEREUQCSA-N 2 0 178.279 0.845 10 30 ACEERP C=C(C)C[NH2+][C@@H](C)[C@H](C)[NH3+] 306668633 572703422 /nfs/dbraw/zinc/70/34/22/572703422.db2.gz FYYOETXEYQMYDC-YUMQZZPRSA-N 2 0 142.246 0.888 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CC=C[C@H]([NH3+])C1 714204289 572704655 /nfs/dbraw/zinc/70/46/55/572704655.db2.gz IZVJVKVIXBTVTD-QWRGUYRKSA-N 2 0 178.279 0.845 10 30 ACEERP C=C(C[NH3+])C[N@@H+]1C[C@@H](C)C[C@@H](O)C1 306646598 572705136 /nfs/dbraw/zinc/70/51/36/572705136.db2.gz FJMYMSSFWSOJAG-WCBMZHEXSA-N 2 0 184.283 0.204 10 30 ACEERP C=C(C[NH3+])C[N@H+]1C[C@@H](O)C[C@@H](C)C1 306646593 572705215 /nfs/dbraw/zinc/70/52/15/572705215.db2.gz FJMYMSSFWSOJAG-SCZZXKLOSA-N 2 0 184.283 0.204 10 30 ACEERP C=C(C[NH3+])CN1CC[C@H](O)C(C)(C)C1 306653075 572707705 /nfs/dbraw/zinc/70/77/05/572707705.db2.gz GUCGWZSWSUSNAV-JTQLQIEISA-N 2 0 198.310 0.594 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CCOC[C@H](C)C1 306691252 572708256 /nfs/dbraw/zinc/70/82/56/572708256.db2.gz QEACMNRJGQAOLN-SNVBAGLBSA-N 2 0 184.283 0.470 10 30 ACEERP C#CCC[N@H+]1C[C@@H](C)[C@](C)(C[NH3+])C1 306632820 572716706 /nfs/dbraw/zinc/71/67/06/572716706.db2.gz PZBMVXGSHLOQLX-GHMZBOCLSA-N 2 0 180.295 0.926 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@@H]2C1 306619526 572711196 /nfs/dbraw/zinc/71/11/96/572711196.db2.gz TXUXFSHTQRJHAG-WHOHXGKFSA-N 2 0 192.306 0.986 10 30 ACEERP C=C[C@@H](C)[C@@](C)(C[NH3+])N1CCOCC1 238436350 572713539 /nfs/dbraw/zinc/71/35/39/572713539.db2.gz QVARXMYQTDONPF-GHMZBOCLSA-N 2 0 198.310 0.858 10 30 ACEERP C=CCN1CC[N@@H+](C)C[C@@H]1CC[NH3+] 250381853 572714527 /nfs/dbraw/zinc/71/45/27/572714527.db2.gz MHKQLIZZXSZTGY-JTQLQIEISA-N 2 0 183.299 0.137 10 30 ACEERP C=C(C)C[NH2+][C@H](C)[C@@H](C)[NH3+] 306668630 572714831 /nfs/dbraw/zinc/71/48/31/572714831.db2.gz FYYOETXEYQMYDC-HTQZYQBOSA-N 2 0 142.246 0.888 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H]1CC[C@H]2C[NH2+]C[C@@H]2C1 306619523 572716113 /nfs/dbraw/zinc/71/61/13/572716113.db2.gz TXUXFSHTQRJHAG-FIQHERPVSA-N 2 0 192.306 0.986 10 30 ACEERP C=CCC[NH+]1CC(N2CC[NH2+]CC2)C1 85280169 572718008 /nfs/dbraw/zinc/71/80/08/572718008.db2.gz BPAWGSGBXQCKPM-UHFFFAOYSA-N 2 0 195.310 0.152 10 30 ACEERP C=CC[N@H+]1CCCN(C)[C@H](CC[NH3+])C1 250382048 572718435 /nfs/dbraw/zinc/71/84/35/572718435.db2.gz MLCMJFQMYQPYOV-LLVKDONJSA-N 2 0 197.326 0.527 10 30 ACEERP C=CCC[NH+]1CCN(C2C[NH2+]C2)CC1 85279744 572718639 /nfs/dbraw/zinc/71/86/39/572718639.db2.gz DTPIAMKHOHPTIG-UHFFFAOYSA-N 2 0 195.310 0.152 10 30 ACEERP C#CCC[N@H+]1C[C@@H](C)[C@@](C)(C[NH3+])C1 306632821 572718966 /nfs/dbraw/zinc/71/89/66/572718966.db2.gz PZBMVXGSHLOQLX-MNOVXSKESA-N 2 0 180.295 0.926 10 30 ACEERP C=C1C[N@H+]2CCC[C@H]2CN1CC[NH3+] 306658165 572720252 /nfs/dbraw/zinc/72/02/52/572720252.db2.gz NOYMJTNBZHHPHR-JTQLQIEISA-N 2 0 181.283 0.239 10 30 ACEERP C[C@@H](C#N)n1cnc(C[C@@H](C)[NH3+])c1 235226865 572721397 /nfs/dbraw/zinc/72/13/97/572721397.db2.gz WFXSFISAFLYMLG-SFYZADRCSA-N 2 0 178.239 0.857 10 30 ACEERP C#CC[C@H]([NH3+])/C=C/[C@H]([NH3+])CC=C 307886488 572726974 /nfs/dbraw/zinc/72/69/74/572726974.db2.gz UBDDYTALEMRVBH-ACMYFRETSA-N 2 0 164.252 0.797 10 30 ACEERP C#CCC[N@H+]1C[C@H](C)[C@](C)(C[NH3+])C1 306632827 572727011 /nfs/dbraw/zinc/72/70/11/572727011.db2.gz PZBMVXGSHLOQLX-WDEREUQCSA-N 2 0 180.295 0.926 10 30 ACEERP C#CC[C@@H]([NH3+])/C=C/[C@H]([NH3+])CC=C 307886494 572728064 /nfs/dbraw/zinc/72/80/64/572728064.db2.gz UBDDYTALEMRVBH-WENXHQBNSA-N 2 0 164.252 0.797 10 30 ACEERP C#CCN1CC[C@@H]([NH+](C)C)[C@@H](C)C1 306686207 572728148 /nfs/dbraw/zinc/72/81/48/572728148.db2.gz FVYXHTDMUIHQQL-WDEREUQCSA-N 2 0 180.295 0.892 10 30 ACEERP C#CC[C@H]([NH3+])/C=C/[C@@H]([NH3+])CC=C 307886490 572728330 /nfs/dbraw/zinc/72/83/30/572728330.db2.gz UBDDYTALEMRVBH-GOPXOUGQSA-N 2 0 164.252 0.797 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@H]2C1 306619524 572728411 /nfs/dbraw/zinc/72/84/11/572728411.db2.gz TXUXFSHTQRJHAG-IRCOFANPSA-N 2 0 192.306 0.986 10 30 ACEERP C#CC[C@@H]([NH3+])/C=C/[C@@H]([NH3+])CC=C 307886492 572729195 /nfs/dbraw/zinc/72/91/95/572729195.db2.gz UBDDYTALEMRVBH-PSFRMBJNSA-N 2 0 164.252 0.797 10 30 ACEERP C=C[C@H]([NH2+]C)[C@H]1CN2CCCN1CC2 306664793 572729581 /nfs/dbraw/zinc/72/95/81/572729581.db2.gz SIOGRMVSUWTQRK-WDEREUQCSA-N 2 0 195.310 0.150 10 30 ACEERP C=C(C[NH3+])C[N@@H+]1C[C@H](C)C[C@@H](O)C1 306646592 572731263 /nfs/dbraw/zinc/73/12/63/572731263.db2.gz FJMYMSSFWSOJAG-PSASIEDQSA-N 2 0 184.283 0.204 10 30 ACEERP C#CC[NH2+][C@H](C)CCCC[NH3+] 307891045 572731455 /nfs/dbraw/zinc/73/14/55/572731455.db2.gz ZOFMINBEEXFCDY-SECBINFHSA-N 2 0 154.257 0.727 10 30 ACEERP C#CC[NH2+][C@@H](C)CCCC[NH3+] 307891047 572732179 /nfs/dbraw/zinc/73/21/79/572732179.db2.gz ZOFMINBEEXFCDY-VIFPVBQESA-N 2 0 154.257 0.727 10 30 ACEERP C=C(C)C[NH2+][C@H](C)[C@H](C)[NH3+] 306668631 572732377 /nfs/dbraw/zinc/73/23/77/572732377.db2.gz FYYOETXEYQMYDC-JGVFFNPUSA-N 2 0 142.246 0.888 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CCOC[C@@H](C)C1 306691236 572733278 /nfs/dbraw/zinc/73/32/78/572733278.db2.gz QEACMNRJGQAOLN-JTQLQIEISA-N 2 0 184.283 0.470 10 30 ACEERP C=CC[NH+](CC=C)C[C@@H]1COC[C@H]1[NH3+] 85374996 572733626 /nfs/dbraw/zinc/73/36/26/572733626.db2.gz UVGPHAOHDVLTOL-GHMZBOCLSA-N 2 0 196.294 0.634 10 30 ACEERP C=CC[NH+](CC=C)C[C@H]1COC[C@H]1[NH3+] 85374998 572734666 /nfs/dbraw/zinc/73/46/66/572734666.db2.gz UVGPHAOHDVLTOL-WDEREUQCSA-N 2 0 196.294 0.634 10 30 ACEERP C=CC[NH+](CC=C)C[C@@H]1COC[C@@H]1[NH3+] 85374991 572734990 /nfs/dbraw/zinc/73/49/90/572734990.db2.gz UVGPHAOHDVLTOL-MNOVXSKESA-N 2 0 196.294 0.634 10 30 ACEERP C=CC[NH+](CC=C)C[C@H]1COC[C@@H]1[NH3+] 85374994 572735526 /nfs/dbraw/zinc/73/55/26/572735526.db2.gz UVGPHAOHDVLTOL-QWRGUYRKSA-N 2 0 196.294 0.634 10 30 ACEERP C#C[C@@H](C)[NH2+][C@@H](C)CCC[NH3+] 307895850 572740879 /nfs/dbraw/zinc/74/08/79/572740879.db2.gz IPJXQRYVUXKJAO-BDAKNGLRSA-N 2 0 154.257 0.725 10 30 ACEERP C#C[C@H](C)[NH2+][C@H](C)CCC[NH3+] 307895852 572740922 /nfs/dbraw/zinc/74/09/22/572740922.db2.gz IPJXQRYVUXKJAO-DTWKUNHWSA-N 2 0 154.257 0.725 10 30 ACEERP C#C[C@@H](C)[NH2+][C@H](C)CCC[NH3+] 307895854 572740958 /nfs/dbraw/zinc/74/09/58/572740958.db2.gz IPJXQRYVUXKJAO-RKDXNWHRSA-N 2 0 154.257 0.725 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H](C)CCC[NH3+] 307895853 572741095 /nfs/dbraw/zinc/74/10/95/572741095.db2.gz IPJXQRYVUXKJAO-IUCAKERBSA-N 2 0 154.257 0.725 10 30 ACEERP C#CCC[NH2+]CC(C)(C)[NH3+] 306799961 572751142 /nfs/dbraw/zinc/75/11/42/572751142.db2.gz NKFRIZCVUFUYPI-UHFFFAOYSA-N 2 0 140.230 0.337 10 30 ACEERP C[C@H]([NH3+])C[N@H+](C)CCCCC#N 308110848 572752160 /nfs/dbraw/zinc/75/21/60/572752160.db2.gz JYRDEICKWHIQPC-VIFPVBQESA-N 2 0 169.272 0.959 10 30 ACEERP C[C@@H]([NH3+])C[N@H+](C)CCCCC#N 308110847 572753663 /nfs/dbraw/zinc/75/36/63/572753663.db2.gz JYRDEICKWHIQPC-SECBINFHSA-N 2 0 169.272 0.959 10 30 ACEERP C=CCOCC[NH2+][C@H](C)[C@H](C)[NH3+] 308113172 572755046 /nfs/dbraw/zinc/75/50/46/572755046.db2.gz LDEVUTDQLNWMKL-DTWKUNHWSA-N 2 0 172.272 0.514 10 30 ACEERP C=CCOCC[NH2+][C@@H](C)[C@H](C)[NH3+] 308113176 572755712 /nfs/dbraw/zinc/75/57/12/572755712.db2.gz LDEVUTDQLNWMKL-IUCAKERBSA-N 2 0 172.272 0.514 10 30 ACEERP C#CCCC[N@H+]1CC[C@@H]([NH3+])[C@H]1C 306745862 572755729 /nfs/dbraw/zinc/75/57/29/572755729.db2.gz DHLBFCKRYSSSDS-NXEZZACHSA-N 2 0 166.268 0.821 10 30 ACEERP C#CCCN(C)C[C@@H](C)[NH3+] 306706363 572756351 /nfs/dbraw/zinc/75/63/51/572756351.db2.gz JNEYVFNJMNJBCM-MRVPVSSYSA-N 2 0 140.230 0.289 10 30 ACEERP C=CCOCC[NH2+][C@@H](C)[C@@H](C)[NH3+] 308113168 572756595 /nfs/dbraw/zinc/75/65/95/572756595.db2.gz LDEVUTDQLNWMKL-BDAKNGLRSA-N 2 0 172.272 0.514 10 30 ACEERP C#CCCC[N@H+]1CC[C@H]([NH3+])[C@H]1C 306745866 572757112 /nfs/dbraw/zinc/75/71/12/572757112.db2.gz DHLBFCKRYSSSDS-ZJUUUORDSA-N 2 0 166.268 0.821 10 30 ACEERP C#CCCC[N@H+]1CC[C@H]([NH3+])[C@@H]1C 306745863 572757186 /nfs/dbraw/zinc/75/71/86/572757186.db2.gz DHLBFCKRYSSSDS-UWVGGRQHSA-N 2 0 166.268 0.821 10 30 ACEERP C/C=[NH+]\CC/N=C/C[C@H](C)O 307914775 572762175 /nfs/dbraw/zinc/76/21/75/572762175.db2.gz OXDAREHGHOYEEL-GCRJRFQLSA-N 2 0 156.229 0.919 10 30 ACEERP C/C=[NH+]/CC/N=C\C[C@H](C)O 307914776 572763406 /nfs/dbraw/zinc/76/34/06/572763406.db2.gz OXDAREHGHOYEEL-WOBAUEIKSA-N 2 0 156.229 0.919 10 30 ACEERP C/C=[NH+]\CC/N=C\C[C@H](C)O 307914774 572764033 /nfs/dbraw/zinc/76/40/33/572764033.db2.gz OXDAREHGHOYEEL-BXVGHUNVSA-N 2 0 156.229 0.919 10 30 ACEERP C#C[C@@H](C)[NH2+]CC1=CC[N@H+](C)CC1 306742916 572766922 /nfs/dbraw/zinc/76/69/22/572766922.db2.gz GNYFONUWNQYWHB-SNVBAGLBSA-N 2 0 178.279 0.860 10 30 ACEERP C=CCOCCN[C@@H]1CCC[NH2+]C1 308126205 572771124 /nfs/dbraw/zinc/77/11/24/572771124.db2.gz BBJWCXMJZTWPEL-SNVBAGLBSA-N 2 0 184.283 0.531 10 30 ACEERP C=C(C[NH3+])C[N@@H+](C)C[C@@H](C)OC 308125749 572772983 /nfs/dbraw/zinc/77/29/83/572772983.db2.gz VJASACBARGMLOM-SECBINFHSA-N 2 0 172.272 0.468 10 30 ACEERP C#C[C@H](C)[NH2+]CC1=CC[N@H+](C)CC1 306742915 572774154 /nfs/dbraw/zinc/77/41/54/572774154.db2.gz GNYFONUWNQYWHB-JTQLQIEISA-N 2 0 178.279 0.860 10 30 ACEERP C=C(C[NH3+])C[N@@H+]1C[C@H](O)C(C)(C)C1 306740466 572778593 /nfs/dbraw/zinc/77/85/93/572778593.db2.gz TXQCNBGIHQQBNH-VIFPVBQESA-N 2 0 184.283 0.204 10 30 ACEERP C=CCCOCC[NH2+][C@H](C)[C@@H](C)[NH3+] 308118886 572779410 /nfs/dbraw/zinc/77/94/10/572779410.db2.gz BZKWBBQCSJDOSD-NXEZZACHSA-N 2 0 186.299 0.904 10 30 ACEERP C=CCCOCC[NH2+][C@@H](C)[C@H](C)[NH3+] 308118887 572779750 /nfs/dbraw/zinc/77/97/50/572779750.db2.gz BZKWBBQCSJDOSD-UWVGGRQHSA-N 2 0 186.299 0.904 10 30 ACEERP C=CCCOCC[NH2+][C@H](C)[C@H](C)[NH3+] 308118888 572779873 /nfs/dbraw/zinc/77/98/73/572779873.db2.gz BZKWBBQCSJDOSD-VHSXEESVSA-N 2 0 186.299 0.904 10 30 ACEERP C=CCCOCC[NH2+][C@@H](C)[C@@H](C)[NH3+] 308118889 572782119 /nfs/dbraw/zinc/78/21/19/572782119.db2.gz BZKWBBQCSJDOSD-ZJUUUORDSA-N 2 0 186.299 0.904 10 30 ACEERP C=CC[C@@H]([NH3+])C[NH+]1CCCC1 307721327 572787720 /nfs/dbraw/zinc/78/77/20/572787720.db2.gz VYJJFUJZLZFDFA-SECBINFHSA-N 2 0 154.257 0.986 10 30 ACEERP C[C@H](CCC[NH3+])[N@H+](C)CCC#N 308131096 572788070 /nfs/dbraw/zinc/78/80/70/572788070.db2.gz XPNZLYRTPZLSJS-SECBINFHSA-N 2 0 169.272 0.959 10 30 ACEERP C#CCn1cncc1CC(C)(C)[NH3+] 306870332 572789314 /nfs/dbraw/zinc/78/93/14/572789314.db2.gz VCKMADKNZVAWFV-UHFFFAOYSA-N 2 0 177.251 0.796 10 30 ACEERP C[C@@H](CCC[NH3+])[N@H+](C)CCC#N 308131097 572789383 /nfs/dbraw/zinc/78/93/83/572789383.db2.gz XPNZLYRTPZLSJS-VIFPVBQESA-N 2 0 169.272 0.959 10 30 ACEERP C#C[C@H](C)N[C@@H](C)[C@@H]1CCC[NH2+]1 306847387 572789622 /nfs/dbraw/zinc/78/96/22/572789622.db2.gz JSDPTVKJKZZNKV-GUBZILKMSA-N 2 0 166.268 0.738 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CCC[C@@H](O)[C@H]1C 307727747 572792523 /nfs/dbraw/zinc/79/25/23/572792523.db2.gz FLUMHPVANHUSBC-NXEZZACHSA-N 2 0 184.283 0.347 10 30 ACEERP C#C[C@H](C)[NH2+]CCC(C)(C)[NH3+] 307721380 572793294 /nfs/dbraw/zinc/79/32/94/572793294.db2.gz WIAFRQXLDDYZAM-QMMMGPOBSA-N 2 0 154.257 0.725 10 30 ACEERP C=CC[N@H+]1CCN(C)[C@H](CC[NH3+])C1 250407924 572793373 /nfs/dbraw/zinc/79/33/73/572793373.db2.gz VKRJYBLFWFFRFR-SNVBAGLBSA-N 2 0 183.299 0.137 10 30 ACEERP CN(C)CCC[N@@H+]1CCC[C@@H](C=O)C1 125985531 572794332 /nfs/dbraw/zinc/79/43/32/572794332.db2.gz DNVYADRGPJCFJW-LLVKDONJSA-N 2 0 198.310 0.849 10 30 ACEERP CC#CCC[NH2+]CC(C)(C)[NH3+] 307721365 572795545 /nfs/dbraw/zinc/79/55/45/572795545.db2.gz WDNOOQJYQMMVSQ-UHFFFAOYSA-N 2 0 154.257 0.727 10 30 ACEERP C#C[C@H](C)[NH2+]C[C@@H]1C[C@@H](C)[N@H+](C)C1 307718718 572795804 /nfs/dbraw/zinc/79/58/04/572795804.db2.gz PUBJQPQMRIYVBI-AXFHLTTASA-N 2 0 180.295 0.938 10 30 ACEERP [NH3+]CCCC(CCC[NH3+])=NO 238555168 572795813 /nfs/dbraw/zinc/79/58/13/572795813.db2.gz UNMTVZCRRSYAAW-UHFFFAOYSA-N 2 0 159.233 0.294 10 30 ACEERP C#CC[N@@H+](CC=C)CCCC[NH3+] 307937367 572798335 /nfs/dbraw/zinc/79/83/35/572798335.db2.gz AGKRALUFWANYCT-UHFFFAOYSA-N 2 0 166.268 0.847 10 30 ACEERP C=CC[C@H]([NH3+])C[NH+]1CCCC1 307721328 572798901 /nfs/dbraw/zinc/79/89/01/572798901.db2.gz VYJJFUJZLZFDFA-VIFPVBQESA-N 2 0 154.257 0.986 10 30 ACEERP C#CC[C@H](C)[NH2+]CC(C)(C)[NH3+] 307719498 572799016 /nfs/dbraw/zinc/79/90/16/572799016.db2.gz RTISBFBFWVKXAR-QMMMGPOBSA-N 2 0 154.257 0.725 10 30 ACEERP C=C(C[NH3+])CSCC[NH+](C)C 231581748 572799034 /nfs/dbraw/zinc/79/90/34/572799034.db2.gz PYASQTDRURDKNJ-UHFFFAOYSA-N 2 0 174.313 0.796 10 30 ACEERP C#C[C@@H](C)[NH2+]CCC(C)(C)[NH3+] 307721379 572799652 /nfs/dbraw/zinc/79/96/52/572799652.db2.gz WIAFRQXLDDYZAM-MRVPVSSYSA-N 2 0 154.257 0.725 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CCC[C@@H](O)[C@@H]1C 307727752 572800123 /nfs/dbraw/zinc/80/01/23/572800123.db2.gz FLUMHPVANHUSBC-VHSXEESVSA-N 2 0 184.283 0.347 10 30 ACEERP C#CCCC[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235360174 572805888 /nfs/dbraw/zinc/80/58/88/572805888.db2.gz IFCHXWFEEDEZPG-ZJUUUORDSA-N 2 0 166.268 0.679 10 30 ACEERP CN1CC[C@@H]2[C@@H](S)CC[N@@H+]2CC1 257583860 572805978 /nfs/dbraw/zinc/80/59/78/572805978.db2.gz QCJWHVIHJCIXAQ-BDAKNGLRSA-N 2 0 186.324 0.695 10 30 ACEERP CN1CC[C@H]2[C@@H](S)CC[N@@H+]2CC1 257583861 572806080 /nfs/dbraw/zinc/80/60/80/572806080.db2.gz QCJWHVIHJCIXAQ-IUCAKERBSA-N 2 0 186.324 0.695 10 30 ACEERP C=C1CN(CC[NH3+])C[C@H]2CCCC[N@H+]12 306837699 572806600 /nfs/dbraw/zinc/80/66/00/572806600.db2.gz WISHDIXZCDOEGL-LLVKDONJSA-N 2 0 195.310 0.629 10 30 ACEERP C=C(C[NH2+]C)CN(CCC)CCO 231604557 572807909 /nfs/dbraw/zinc/80/79/09/572807909.db2.gz QREQUTKXCYWCEN-UHFFFAOYSA-N 2 0 186.299 0.466 10 30 ACEERP C#CCCN[C@@H]1CC[C@@H](C)[NH2+]C1 306869893 572809566 /nfs/dbraw/zinc/80/95/66/572809566.db2.gz UFXNWVFRQMSVHZ-NXEZZACHSA-N 2 0 166.268 0.740 10 30 ACEERP C#CCC[NH2+]C[C@H](C)C[NH+](C)C 308133413 572812362 /nfs/dbraw/zinc/81/23/62/572812362.db2.gz YVWFXFLCGBSAFM-JTQLQIEISA-N 2 0 168.284 0.797 10 30 ACEERP C#CCC[NH2+]C[C@@H](C)C[NH+](C)C 308133422 572812377 /nfs/dbraw/zinc/81/23/77/572812377.db2.gz YVWFXFLCGBSAFM-SNVBAGLBSA-N 2 0 168.284 0.797 10 30 ACEERP C=CCC[N@@H+]1CCO[C@@H](CC[NH3+])C1 238561402 572818119 /nfs/dbraw/zinc/81/81/19/572818119.db2.gz AUFRUGFGSGJGHU-JTQLQIEISA-N 2 0 184.283 0.612 10 30 ACEERP C#CCCC[N@@H+]1CCO[C@@H](CC[NH3+])C1 238561417 572819935 /nfs/dbraw/zinc/81/99/35/572819935.db2.gz WHJUSTIZEUTJME-NSHDSACASA-N 2 0 196.294 0.449 10 30 ACEERP C=CC[N@@H+](CCC[NH3+])CCCC[NH3+] 238560349 572820053 /nfs/dbraw/zinc/82/00/53/572820053.db2.gz FRBJOQVNTCPZPP-UHFFFAOYSA-N 3 0 185.315 0.562 10 30 ACEERP [NH3+]CCC/C=[NH+]/CCCC[NH3+] 238563635 572821448 /nfs/dbraw/zinc/82/14/48/572821448.db2.gz LCXSEVFWDVGICR-YRNVUSSQSA-N 3 0 157.261 0.535 10 30 ACEERP CC#CCC[N@H+](C)C1CC([NH3+])C1 306948120 572825414 /nfs/dbraw/zinc/82/54/14/572825414.db2.gz RRJLSDNMDMIOFS-UHFFFAOYSA-N 2 0 166.268 0.821 10 30 ACEERP N#CCCCN1CCC[C@@H]2C[NH2+]C[C@H]21 299892530 572826381 /nfs/dbraw/zinc/82/63/81/572826381.db2.gz AETJPHPDRBCRBR-GHMZBOCLSA-N 2 0 193.294 0.974 10 30 ACEERP C#CCCN1C[C@H]2CCC[NH2+][C@H]2C1 299892692 572827052 /nfs/dbraw/zinc/82/70/52/572827052.db2.gz CKDNTYGSEDRVSA-MNOVXSKESA-N 2 0 178.279 0.694 10 30 ACEERP C=CCC[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306966645 572827346 /nfs/dbraw/zinc/82/73/46/572827346.db2.gz LMAYGHQQQVWGJW-ULKQDVFKSA-N 2 0 166.268 0.842 10 30 ACEERP N#CCCCN1CCC[C@H]2C[NH2+]C[C@H]21 299892531 572827363 /nfs/dbraw/zinc/82/73/63/572827363.db2.gz AETJPHPDRBCRBR-WDEREUQCSA-N 2 0 193.294 0.974 10 30 ACEERP C=C(C[NH2+]C)C[N@@H+]1CC[C@@H](COC)C1 231618582 572828232 /nfs/dbraw/zinc/82/82/32/572828232.db2.gz ZRDGGPSISCHXND-LLVKDONJSA-N 2 0 198.310 0.730 10 30 ACEERP C#CCCN1C[C@@H]2CCC[NH2+][C@H]2C1 299892693 572828998 /nfs/dbraw/zinc/82/89/98/572828998.db2.gz CKDNTYGSEDRVSA-QWRGUYRKSA-N 2 0 178.279 0.694 10 30 ACEERP C=C(C[NH2+]C)C[N@@H+]1CC[C@H](C)[C@@H]1CO 231623388 572829100 /nfs/dbraw/zinc/82/91/00/572829100.db2.gz DWGYGCHQOIPIMN-QWRGUYRKSA-N 2 0 198.310 0.465 10 30 ACEERP C=C1CN(CC[NH3+])[C@H]2CCC[N@@H+]1C2 306908300 572832417 /nfs/dbraw/zinc/83/24/17/572832417.db2.gz FLVMTTAYIQAVKU-JTQLQIEISA-N 2 0 181.283 0.239 10 30 ACEERP N#CCCCN1CCC[C@@](O)(C[NH3+])C1 238582566 572833971 /nfs/dbraw/zinc/83/39/71/572833971.db2.gz ZTPJSWBRNYVUTG-SNVBAGLBSA-N 2 0 197.282 0.076 10 30 ACEERP C=C1C[N@H+]2CCCC[C@@H]2CN1CC[NH3+] 306913137 572835455 /nfs/dbraw/zinc/83/54/55/572835455.db2.gz ONYXZDNDTVRYDL-LLVKDONJSA-N 2 0 195.310 0.629 10 30 ACEERP C=CCO[C@H](C)C[NH2+][C@H](C)[C@H](C)[NH3+] 308143108 572836407 /nfs/dbraw/zinc/83/64/07/572836407.db2.gz VSQMXUKQNQCWSE-KXUCPTDWSA-N 2 0 186.299 0.903 10 30 ACEERP C=CCO[C@H](C)C[NH2+][C@H](C)[C@@H](C)[NH3+] 308143109 572836595 /nfs/dbraw/zinc/83/65/95/572836595.db2.gz VSQMXUKQNQCWSE-OPRDCNLKSA-N 2 0 186.299 0.903 10 30 ACEERP C=CCO[C@H](C)C[NH2+][C@@H](C)[C@@H](C)[NH3+] 308143106 572837920 /nfs/dbraw/zinc/83/79/20/572837920.db2.gz VSQMXUKQNQCWSE-BBBLOLIVSA-N 2 0 186.299 0.903 10 30 ACEERP C=CCO[C@H](C)C[NH2+][C@@H](C)[C@H](C)[NH3+] 308143110 572838453 /nfs/dbraw/zinc/83/84/53/572838453.db2.gz VSQMXUKQNQCWSE-UTLUCORTSA-N 2 0 186.299 0.903 10 30 ACEERP C=C1C[N@@H+]2CCC[C@@H](C2)N1CC[NH3+] 306930180 572843588 /nfs/dbraw/zinc/84/35/88/572843588.db2.gz BSJYKXDQSGACFI-JTQLQIEISA-N 2 0 181.283 0.239 10 30 ACEERP C=CCO[C@@H](C)C[NH2+]CCC[NH3+] 307958935 572846229 /nfs/dbraw/zinc/84/62/29/572846229.db2.gz INUVUFGTUHLUON-VIFPVBQESA-N 2 0 172.272 0.516 10 30 ACEERP [NH3+]CCNCC/N=C/c1ccco1 238587749 572848716 /nfs/dbraw/zinc/84/87/16/572848716.db2.gz VAUMXEMRYFQDDZ-XYOKQWHBSA-N 2 0 181.239 0.247 10 30 ACEERP C=CCO[C@H](C)C[NH2+]CCC[NH3+] 307958934 572847787 /nfs/dbraw/zinc/84/77/87/572847787.db2.gz INUVUFGTUHLUON-SECBINFHSA-N 2 0 172.272 0.516 10 30 ACEERP C=CCOCC[NH2+][C@@H]1CCN(C)C1 308145559 572852682 /nfs/dbraw/zinc/85/26/82/572852682.db2.gz NUYZIPUITLTBOP-SNVBAGLBSA-N 2 0 184.283 0.483 10 30 ACEERP C=CCOCC[NH2+][C@H]1CCN(C)C1 308145558 572854223 /nfs/dbraw/zinc/85/42/23/572854223.db2.gz NUYZIPUITLTBOP-JTQLQIEISA-N 2 0 184.283 0.483 10 30 ACEERP C=CCCCCNC(=[NH2+])NC(N)=[NH2+] 308146871 572855762 /nfs/dbraw/zinc/85/57/62/572855762.db2.gz OLXHHAHTWCMSNO-UHFFFAOYSA-N 2 0 183.259 0.350 10 30 ACEERP CC[NH+](C)CC#CC[N@@H+](C)CC 307961902 572856009 /nfs/dbraw/zinc/85/60/09/572856009.db2.gz XTWPIYNGUZGTNK-UHFFFAOYSA-N 2 0 168.284 0.893 10 30 ACEERP C=CCN/C(=[NH+]/CC=C)SCC[NH3+] 238594647 572858500 /nfs/dbraw/zinc/85/85/00/572858500.db2.gz NZWNXRNNAVRPHK-UHFFFAOYSA-N 2 0 199.323 0.996 10 30 ACEERP C#C[C@H](CC)[NH+]1CCC(O)(C[NH3+])CC1 307003558 572861922 /nfs/dbraw/zinc/86/19/22/572861922.db2.gz DKCFORBHTDFFSI-SNVBAGLBSA-N 2 0 196.294 0.184 10 30 ACEERP CN(C)/C=[NH+]\CC/[NH+]=C\N(C)C 307964887 572865657 /nfs/dbraw/zinc/86/56/57/572865657.db2.gz BJKMUCMPIVYBIF-XOHWUJONSA-N 2 0 170.260 0.166 10 30 ACEERP C=C(C[NH3+])C[N@H+]1C[C@H](O)CC[C@@H]1C 307076935 572863493 /nfs/dbraw/zinc/86/34/93/572863493.db2.gz DAXNAKXOBDDNEQ-VHSXEESVSA-N 2 0 184.283 0.347 10 30 ACEERP CN(C)/C=[NH+]/CC/[NH+]=C/N(C)C 307964880 572866576 /nfs/dbraw/zinc/86/65/76/572866576.db2.gz BJKMUCMPIVYBIF-FIFLTTCUSA-N 2 0 170.260 0.166 10 30 ACEERP CN(C)/C=[NH+]\CC/[NH+]=C/N(C)C 307964884 572867977 /nfs/dbraw/zinc/86/79/77/572867977.db2.gz BJKMUCMPIVYBIF-FKJILZIQSA-N 2 0 170.260 0.166 10 30 ACEERP N#CCCC[NH+]1CCC(O)(C[NH3+])CC1 238614432 572872992 /nfs/dbraw/zinc/87/29/92/572872992.db2.gz SSITWGJFOILGLP-UHFFFAOYSA-N 2 0 197.282 0.076 10 30 ACEERP C=CCCC[NH+]1CCC(O)(C[NH3+])CC1 238614472 572873624 /nfs/dbraw/zinc/87/36/24/572873624.db2.gz PEPPDFREMWBEQO-UHFFFAOYSA-N 2 0 198.310 0.738 10 30 ACEERP C#CCCC[NH+]1CC2=C(C[NH2+]C2)C1 307062027 572873973 /nfs/dbraw/zinc/87/39/73/572873973.db2.gz OTPFUGKXBWLDPZ-UHFFFAOYSA-N 2 0 176.263 0.615 10 30 ACEERP C=C(C[NH3+])C[N@@H+](CCO)[C@H](C)CC 308157579 572877621 /nfs/dbraw/zinc/87/76/21/572877621.db2.gz UWSFJPMGXKDSEN-SNVBAGLBSA-N 2 0 186.299 0.594 10 30 ACEERP C=C(C[NH3+])C[N@@H+](CCO)[C@@H](C)CC 308157578 572878207 /nfs/dbraw/zinc/87/82/07/572878207.db2.gz UWSFJPMGXKDSEN-JTQLQIEISA-N 2 0 186.299 0.594 10 30 ACEERP C=C(C[NH3+])C[N@H+]1C[C@@H](O)CC[C@H]1C 307076936 572879476 /nfs/dbraw/zinc/87/94/76/572879476.db2.gz DAXNAKXOBDDNEQ-ZJUUUORDSA-N 2 0 184.283 0.347 10 30 ACEERP C#C[C@H](C)NC[C@H](C)C[NH+](C)C 307972008 572881725 /nfs/dbraw/zinc/88/17/25/572881725.db2.gz YTYHZZPCKQYSEM-UWVGGRQHSA-N 2 0 168.284 0.795 10 30 ACEERP C#C[C@@H](C)NC[C@H](C)C[NH+](C)C 307972009 572881747 /nfs/dbraw/zinc/88/17/47/572881747.db2.gz YTYHZZPCKQYSEM-VHSXEESVSA-N 2 0 168.284 0.795 10 30 ACEERP C#C[C@@H](C)NC[C@@H](C)C[NH+](C)C 307972007 572881904 /nfs/dbraw/zinc/88/19/04/572881904.db2.gz YTYHZZPCKQYSEM-NXEZZACHSA-N 2 0 168.284 0.795 10 30 ACEERP C#C[C@H](C)NC[C@@H](C)C[NH+](C)C 307972010 572882690 /nfs/dbraw/zinc/88/26/90/572882690.db2.gz YTYHZZPCKQYSEM-ZJUUUORDSA-N 2 0 168.284 0.795 10 30 ACEERP C=CCN[C@H](C[NH3+])C1(SC)CC1 307968175 572883967 /nfs/dbraw/zinc/88/39/67/572883967.db2.gz UNESPATUPMWWJY-MRVPVSSYSA-N 2 0 186.324 0.985 10 30 ACEERP C=CCN[C@@H](C[NH3+])C1(SC)CC1 307968176 572886368 /nfs/dbraw/zinc/88/63/68/572886368.db2.gz UNESPATUPMWWJY-QMMMGPOBSA-N 2 0 186.324 0.985 10 30 ACEERP C=C(C[NH3+])CN1CCC2(C1)C[NH+](C)C2 307085623 572888219 /nfs/dbraw/zinc/88/82/19/572888219.db2.gz JOYUTLCPKOUMCE-UHFFFAOYSA-N 2 0 195.310 0.139 10 30 ACEERP C=C(C[NH3+])C[N@H+]1C[C@H](O)CC[C@H]1C 307076932 572891812 /nfs/dbraw/zinc/89/18/12/572891812.db2.gz DAXNAKXOBDDNEQ-NXEZZACHSA-N 2 0 184.283 0.347 10 30 ACEERP C=C(C[NH3+])CN1CC[N@H+](C)[C@H](CC)C1 299964236 572893854 /nfs/dbraw/zinc/89/38/54/572893854.db2.gz CPYRAZHTLIGLAQ-LLVKDONJSA-N 2 0 197.326 0.527 10 30 ACEERP C=C(C[NH2+]C)C[N@@H+]1CC[C@H](C)[C@H]1CO 299964573 572896033 /nfs/dbraw/zinc/89/60/33/572896033.db2.gz DWGYGCHQOIPIMN-WDEREUQCSA-N 2 0 198.310 0.465 10 30 ACEERP C=C(C)C[N@H+](C)CCCOCC[NH3+] 308164125 572896563 /nfs/dbraw/zinc/89/65/63/572896563.db2.gz YJSGJZMYUZFGNI-UHFFFAOYSA-N 2 0 186.299 0.860 10 30 ACEERP C=C(C[NH2+]C)C[N@@H+]1CC[C@@H](C)[C@H]1CO 299964572 572897018 /nfs/dbraw/zinc/89/70/18/572897018.db2.gz DWGYGCHQOIPIMN-GHMZBOCLSA-N 2 0 198.310 0.465 10 30 ACEERP C=CCC[N@@H+](C)CC[C@H](C[NH3+])OC 308173568 572903256 /nfs/dbraw/zinc/90/32/56/572903256.db2.gz DOKMFNSJARSNED-SNVBAGLBSA-N 2 0 186.299 0.858 10 30 ACEERP C#CC[N@@H+](C/C=C\C[NH3+])CC1CC1 308178617 572904352 /nfs/dbraw/zinc/90/43/52/572904352.db2.gz BRFRTDNWFYCTPL-ARJAWSKDSA-N 2 0 178.279 0.847 10 30 ACEERP C=C(C[NH3+])C[N@@H+]1CC[C@H](C)[C@H](OC)C1 299965653 572908039 /nfs/dbraw/zinc/90/80/39/572908039.db2.gz LMODVUFZMZFHLU-WDEREUQCSA-N 2 0 198.310 0.858 10 30 ACEERP C=C(C[NH3+])C[N@@H+]1CC[C@@H](C)[C@H](OC)C1 299965652 572907251 /nfs/dbraw/zinc/90/72/51/572907251.db2.gz LMODVUFZMZFHLU-GHMZBOCLSA-N 2 0 198.310 0.858 10 30 ACEERP C[NH+](C)Cc1ccc(C(N)=[NH+]N)cc1 75851391 572907319 /nfs/dbraw/zinc/90/73/19/572907319.db2.gz IXWUCHGFSQJOOK-UHFFFAOYSA-N 2 0 192.266 0.327 10 30 ACEERP C[NH+](C)Cc1cccc(C(N)=[NH+]N)c1 75851390 572907534 /nfs/dbraw/zinc/90/75/34/572907534.db2.gz NJFWNENPGZCMBR-UHFFFAOYSA-N 2 0 192.266 0.327 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CC[C@@H]([C@H](C)O)C1 299966111 572907760 /nfs/dbraw/zinc/90/77/60/572907760.db2.gz PUDXWXFVPGPGJF-VHSXEESVSA-N 2 0 184.283 0.204 10 30 ACEERP C=C(C[NH3+])C[N@H+]1CC[C@H]([C@H](C)O)C1 299966109 572907860 /nfs/dbraw/zinc/90/78/60/572907860.db2.gz PUDXWXFVPGPGJF-UWVGGRQHSA-N 2 0 184.283 0.204 10 30 ACEERP C=CCCOCC[NH2+]CC(C)(C)[NH3+] 308185205 572909136 /nfs/dbraw/zinc/90/91/36/572909136.db2.gz FLXJTUANDQBKNE-UHFFFAOYSA-N 2 0 186.299 0.906 10 30 ACEERP C[NH+](C)Cc1ccccc1C(N)=[NH+]N 75851389 572909366 /nfs/dbraw/zinc/90/93/66/572909366.db2.gz FIMCABJGEBHUMX-UHFFFAOYSA-N 2 0 192.266 0.327 10 30 ACEERP C#CC[NH2+]CCCCCC[NH2+]CC#C 238001088 572912764 /nfs/dbraw/zinc/91/27/64/572912764.db2.gz WBYAUGMEELBVSA-UHFFFAOYSA-N 2 0 192.306 0.992 10 30 ACEERP C=CCNC(=[NH2+])CC(=[NH2+])NCC=C 238067355 572919747 /nfs/dbraw/zinc/91/97/47/572919747.db2.gz RNYRVVMYAAQCMP-UHFFFAOYSA-N 2 0 180.255 0.882 10 30 ACEERP C#C[C@@H](C)[N@H+](C)C[C@@H]1CCC[NH2+]C1 235415347 572921929 /nfs/dbraw/zinc/92/19/29/572921929.db2.gz CXFYHCVKAWFKEJ-GHMZBOCLSA-N 2 0 180.295 0.940 10 30 ACEERP C=CC[NH2+]CC#CC[NH+]1CCCC1 238072169 572922148 /nfs/dbraw/zinc/92/21/48/572922148.db2.gz ATBZOTFQVSGGFD-UHFFFAOYSA-N 2 0 178.279 0.861 10 30 ACEERP C=C(C)C[N@@H+]1CCO[C@@H](CC[NH3+])C1 238087683 572927267 /nfs/dbraw/zinc/92/72/67/572927267.db2.gz RJWBBLQDZKOPBC-JTQLQIEISA-N 2 0 184.283 0.612 10 30 ACEERP C=C(C)C[NH+]1CCC([C@H](O)C[NH3+])CC1 238087517 572927731 /nfs/dbraw/zinc/92/77/31/572927731.db2.gz RCTHGITWMIYWBI-LLVKDONJSA-N 2 0 198.310 0.594 10 30 ACEERP C=C(C)C[NH+]1CCC([C@@H](O)C[NH3+])CC1 238087493 572927918 /nfs/dbraw/zinc/92/79/18/572927918.db2.gz RCTHGITWMIYWBI-NSHDSACASA-N 2 0 198.310 0.594 10 30 ACEERP C=C(C)C[N@@H+]1CCO[C@H](CC[NH3+])C1 238087715 572928104 /nfs/dbraw/zinc/92/81/04/572928104.db2.gz RJWBBLQDZKOPBC-SNVBAGLBSA-N 2 0 184.283 0.612 10 30 ACEERP C=CCOCC[NH2+][C@H]1CC[C@@H]([NH3+])C1 308203367 572930731 /nfs/dbraw/zinc/93/07/31/572930731.db2.gz WXEFIMGPINXYLV-ZJUUUORDSA-N 2 0 184.283 0.658 10 30 ACEERP C=CCOCC[NH2+][C@H]1CC[C@H]([NH3+])C1 308203365 572931640 /nfs/dbraw/zinc/93/16/40/572931640.db2.gz WXEFIMGPINXYLV-UWVGGRQHSA-N 2 0 184.283 0.658 10 30 ACEERP C=CCOCC[NH2+][C@@H]1CC[C@@H]([NH3+])C1 308203363 572931972 /nfs/dbraw/zinc/93/19/72/572931972.db2.gz WXEFIMGPINXYLV-NXEZZACHSA-N 2 0 184.283 0.658 10 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572970510 /nfs/dbraw/zinc/97/05/10/572970510.db2.gz LMJUMXFHTPUUJV-LLVKDONJSA-N 2 0 198.310 0.738 10 30 ACEERP C=C(CC)C[NH+]1CCC(O)(C[NH3+])CC1 238182731 572970537 /nfs/dbraw/zinc/97/05/37/572970537.db2.gz NLJCWMIQUUOSDK-UHFFFAOYSA-N 2 0 198.310 0.738 10 30 ACEERP C#CCC[NH2+]CC1CC[NH2+]CC1 86701236 572971224 /nfs/dbraw/zinc/97/12/24/572971224.db2.gz VIHGIXWTURVOQM-UHFFFAOYSA-N 2 0 166.268 0.599 10 30 ACEERP C[C@@H](C#N)C[NH2+]CC1CC[NH2+]CC1 86701080 572971500 /nfs/dbraw/zinc/97/15/00/572971500.db2.gz WPMRWDIXDGQJPH-VIFPVBQESA-N 2 0 181.283 0.735 10 30 ACEERP C[C@H](C#N)C[NH2+]CC1CC[NH2+]CC1 86701078 572971531 /nfs/dbraw/zinc/97/15/31/572971531.db2.gz WPMRWDIXDGQJPH-SECBINFHSA-N 2 0 181.283 0.735 10 30 ACEERP N#CCC[NH2+]CC1CC[NH2+]CC1 86700369 572971932 /nfs/dbraw/zinc/97/19/32/572971932.db2.gz LNDLYWSEOQPMMW-UHFFFAOYSA-N 2 0 167.256 0.489 10 30 ACEERP C=CC[N@H+](CCOC)CCC1C[NH2+]C1 234651314 572973012 /nfs/dbraw/zinc/97/30/12/572973012.db2.gz KQEKCSPKECXAEE-UHFFFAOYSA-N 2 0 198.310 0.730 10 30 ACEERP C#CC[N@@H+](CC)C[C@H]1CO[C@@H](C[NH3+])C1 713812402 572978717 /nfs/dbraw/zinc/97/87/17/572978717.db2.gz POOVEWXLGVVVMA-WDEREUQCSA-N 2 0 196.294 0.305 10 30 ACEERP C#CC[N@@H+](CC)C[C@@H]1CO[C@@H](C[NH3+])C1 713812398 572979745 /nfs/dbraw/zinc/97/97/45/572979745.db2.gz POOVEWXLGVVVMA-GHMZBOCLSA-N 2 0 196.294 0.305 10 30 ACEERP C[N@@H+]1CCC[C@@H](CC#CC[NH3+])C1 258208106 572993045 /nfs/dbraw/zinc/99/30/45/572993045.db2.gz NWTJYAUIJDMJGG-SNVBAGLBSA-N 2 0 166.268 0.680 10 30 ACEERP C[N@@H+]1CCC[C@H](CC#CC[NH3+])C1 258208104 572994829 /nfs/dbraw/zinc/99/48/29/572994829.db2.gz NWTJYAUIJDMJGG-JTQLQIEISA-N 2 0 166.268 0.680 10 30 ACEERP C[NH+]1CCC([C@H]([NH3+])CS)CC1 258205554 572995155 /nfs/dbraw/zinc/99/51/55/572995155.db2.gz PWHJZMZMKLORRE-MRVPVSSYSA-N 2 0 174.313 0.585 10 30 ACEERP C[NH+](C)CCCC[N@H+](C)CC=NO 714616163 572998528 /nfs/dbraw/zinc/99/85/28/572998528.db2.gz KXWSMXJXZVDBTQ-UHFFFAOYSA-N 2 0 187.287 0.720 10 30 ACEERP C=C(C[NH2+]C)C[C@H]1CCC[NH2+]1 258210183 573001995 /nfs/dbraw/zinc/00/19/95/573001995.db2.gz NXSKXMKTYUYBLK-SECBINFHSA-N 2 0 154.257 0.904 10 30 ACEERP CC(=[NH2+])NCc1cccc(C[NH3+])n1 196988208 573008412 /nfs/dbraw/zinc/00/84/12/573008412.db2.gz YTOOQNIABPQRJM-UHFFFAOYSA-N 2 0 178.239 0.417 10 30 ACEERP C#CC[N@@H+](C)C[C@@H]1CC[NH2+][C@@H](C)C1 235684577 573012888 /nfs/dbraw/zinc/01/28/88/573012888.db2.gz AEMHVLBWSPPICZ-WDEREUQCSA-N 2 0 180.295 0.940 10 30 ACEERP C=C(C[NH3+])[C@H]1CCC[NH2+]1 258225729 573015190 /nfs/dbraw/zinc/01/51/90/573015190.db2.gz PDNSSJCLYIBQPJ-SSDOTTSWSA-N 2 0 126.203 0.253 10 30 ACEERP C=C(C[NH3+])[C@@H]1CCC[NH2+]1 258225730 573015860 /nfs/dbraw/zinc/01/58/60/573015860.db2.gz PDNSSJCLYIBQPJ-ZETCQYMHSA-N 2 0 126.203 0.253 10 30 ACEERP C=C(C[NH2+]C)C[C@H]1CC[NH2+]C1 258223844 573016670 /nfs/dbraw/zinc/01/66/70/573016670.db2.gz PALUIJULAXUJJU-SECBINFHSA-N 2 0 154.257 0.762 10 30 ACEERP C=C(C[NH2+]C)C[C@@H]1CC[NH2+]C1 258223846 573018968 /nfs/dbraw/zinc/01/89/68/573018968.db2.gz PALUIJULAXUJJU-VIFPVBQESA-N 2 0 154.257 0.762 10 30 ACEERP CC[N@H+](CC[C@@H](O)C[NH3+])C[C@@H](C)C#N 308477429 573027076 /nfs/dbraw/zinc/02/70/76/573027076.db2.gz FGKXOBGDLHWLJF-VHSXEESVSA-N 2 0 199.298 0.178 10 30 ACEERP CC[N@H+](CC[C@H](O)C[NH3+])C[C@H](C)C#N 308477430 573029249 /nfs/dbraw/zinc/02/92/49/573029249.db2.gz FGKXOBGDLHWLJF-ZJUUUORDSA-N 2 0 199.298 0.178 10 30 ACEERP C[N@@H+]1CC[C@@](CC[NH3+])(CCC#N)C1 259597939 573034027 /nfs/dbraw/zinc/03/40/27/573034027.db2.gz FCMQPOINOVRWPD-JTQLQIEISA-N 2 0 181.283 0.961 10 30 ACEERP C=CC[C@@H]([NH3+])Cc1nccn1C 128408729 573035101 /nfs/dbraw/zinc/03/51/01/573035101.db2.gz WXSRVGOYYNVMBU-MRVPVSSYSA-N 2 0 165.240 0.866 10 30 ACEERP C[N@@H+]1CC[C@](CC[NH3+])(CCC#N)C1 259597943 573035518 /nfs/dbraw/zinc/03/55/18/573035518.db2.gz FCMQPOINOVRWPD-SNVBAGLBSA-N 2 0 181.283 0.961 10 30 ACEERP CC(C)/C=[NH+]/CC[NH3+] 104582438 573036416 /nfs/dbraw/zinc/03/64/16/573036416.db2.gz QHOLIQGNJIAMER-VMPITWQZSA-N 2 0 114.192 0.672 10 30 ACEERP C#CC[N@@H+](C)C[C@@](C)(CC)C[NH3+] 128516331 573054000 /nfs/dbraw/zinc/05/40/00/573054000.db2.gz UAOJMNKHBYBBMB-JTQLQIEISA-N 2 0 168.284 0.926 10 30 ACEERP CC(C)=[NH+]CCC[NH3+] 104601270 573059126 /nfs/dbraw/zinc/05/91/26/573059126.db2.gz NERPDOMLBMBGAW-UHFFFAOYSA-N 2 0 114.192 0.816 10 30 ACEERP C[NH+]=CNc1cc[nH+]cc1 104606106 573064018 /nfs/dbraw/zinc/06/40/18/573064018.db2.gz HUAHCGIFFOKTEW-UHFFFAOYSA-N 2 0 135.170 0.961 10 30 ACEERP C=C(C[NH2+]C)C[N@@H+]1CC[C@H](O)C1(C)C 308494322 573066380 /nfs/dbraw/zinc/06/63/80/573066380.db2.gz BGHXBKHXPBVEPY-JTQLQIEISA-N 2 0 198.310 0.607 10 30 ACEERP C=C(C[NH2+]C)C[N@@H+]1CC[C@@H](O)C1(C)C 308494323 573067646 /nfs/dbraw/zinc/06/76/46/573067646.db2.gz BGHXBKHXPBVEPY-SNVBAGLBSA-N 2 0 198.310 0.607 10 30 ACEERP C=CCC[C@H](CO)[NH2+][C@@H](C)C1C[NH2+]C1 686252538 573070273 /nfs/dbraw/zinc/07/02/73/573070273.db2.gz XSUAGPISCDHEFA-GXSJLCMTSA-N 2 0 198.310 0.511 10 30 ACEERP C=CCC[C@H](CO)[NH2+][C@H](C)C1C[NH2+]C1 686252544 573070394 /nfs/dbraw/zinc/07/03/94/573070394.db2.gz XSUAGPISCDHEFA-MWLCHTKSSA-N 2 0 198.310 0.511 10 30 ACEERP C=CCC[C@@H](CO)[NH2+][C@H](C)C1C[NH2+]C1 686252541 573072700 /nfs/dbraw/zinc/07/27/00/573072700.db2.gz XSUAGPISCDHEFA-KOLCDFICSA-N 2 0 198.310 0.511 10 30 ACEERP N/C(=N\O)C1CC[NH+](C2CC2)CC1 114299469 573076524 /nfs/dbraw/zinc/07/65/24/573076524.db2.gz RBSGPJHAGRYLLZ-UHFFFAOYSA-N 2 0 183.255 0.607 10 30 ACEERP CC[C@H](C)NC(=[NH2+])NC1=[NH+]C[C@@H](C)N1 238269517 573078119 /nfs/dbraw/zinc/07/81/19/573078119.db2.gz FSJHXKWUTTWKHC-NKWVEPMBSA-N 2 0 197.286 0.247 10 30 ACEERP C=CC[N@@H+](C)CC1(OC)CC[NH2+]CC1 308490510 573078975 /nfs/dbraw/zinc/07/89/75/573078975.db2.gz QKUYURDSMRIDGN-UHFFFAOYSA-N 2 0 198.310 0.873 10 30 ACEERP C=CCCOCC[NH2+][C@@H](C)C1C[NH2+]C1 686252626 573094681 /nfs/dbraw/zinc/09/46/81/573094681.db2.gz NKYVNOFGXZJZFJ-JTQLQIEISA-N 2 0 198.310 0.777 10 30 ACEERP C=CCCOCC[NH2+][C@H](C)C1C[NH2+]C1 686252631 573096099 /nfs/dbraw/zinc/09/60/99/573096099.db2.gz NKYVNOFGXZJZFJ-SNVBAGLBSA-N 2 0 198.310 0.777 10 30 ACEERP C=CC1([NH3+])CCC([NH3+])CC1 104632173 573098681 /nfs/dbraw/zinc/09/86/81/573098681.db2.gz WUORPTDZEWYJTR-UHFFFAOYSA-N 2 0 140.230 0.771 10 30 ACEERP C[NH2+]CC#CC[C@@H]1CCC[NH2+]C1 258232506 573102982 /nfs/dbraw/zinc/10/29/82/573102982.db2.gz PNPRBBHCPDQLFT-SNVBAGLBSA-N 2 0 166.268 0.599 10 30 ACEERP C[NH2+]CC#C[C@@H]1CC[N@H+](C)C1 258232459 573105320 /nfs/dbraw/zinc/10/53/20/573105320.db2.gz PMZDTDCCXKJPPY-SECBINFHSA-N 2 0 152.241 0.161 10 30 ACEERP C[NH2+]CC#CC[C@H]1CCC[NH2+]C1 258232504 573106620 /nfs/dbraw/zinc/10/66/20/573106620.db2.gz PNPRBBHCPDQLFT-JTQLQIEISA-N 2 0 166.268 0.599 10 30 ACEERP CC[C@@H](C)NC(=[NH2+])NC1=[NH+]C[C@@H](C)N1 238286099 573112706 /nfs/dbraw/zinc/11/27/06/573112706.db2.gz FSJHXKWUTTWKHC-RNFRBKRXSA-N 2 0 197.286 0.247 10 30 ACEERP CC[C@@H]([NH3+])C[NH2+]CCS 104647251 573113292 /nfs/dbraw/zinc/11/32/92/573113292.db2.gz DDLHBXMATXTUTM-ZCFIWIBFSA-N 2 0 148.275 0.243 10 30 ACEERP C/C=[NH+]\CCCC[NH3+] 104643737 573116610 /nfs/dbraw/zinc/11/66/10/573116610.db2.gz KLHFWLCMVIOQCY-WAPJZHGLSA-N 2 0 114.192 0.816 10 30 ACEERP [NH3+]CCCC[NH2+]CCS 104649172 573121356 /nfs/dbraw/zinc/12/13/56/573121356.db2.gz ACWYWVBPYGPRFJ-UHFFFAOYSA-N 2 0 148.275 0.245 10 30 ACEERP C=CC[N@@H+](C)C[C@H]1CC[C@@H](C[NH2+]C)O1 131967907 573127595 /nfs/dbraw/zinc/12/75/95/573127595.db2.gz CIJUMHCDCYSQOJ-WDEREUQCSA-N 2 0 198.310 0.871 10 30 ACEERP C=C[C@@H](C[NH3+])[C@@H](C=C)C[NH3+] 104653815 573128893 /nfs/dbraw/zinc/12/88/93/573128893.db2.gz FEBJNVFTQNIASR-YUMQZZPRSA-N 2 0 140.230 0.508 10 30 ACEERP C=[NH+]CCC[NH3+] 104656450 573132138 /nfs/dbraw/zinc/13/21/38/573132138.db2.gz HIWYYYGVOFQFBF-UHFFFAOYSA-N 2 0 86.138 0.036 10 30 ACEERP CC(C)[N@@H+]1CC[C@@H]([C@@H]([NH3+])CS)C1 257955416 573137104 /nfs/dbraw/zinc/13/71/04/573137104.db2.gz ATJOJENWFUGIAP-BDAKNGLRSA-N 2 0 188.340 0.974 10 30 ACEERP CC(C)[N@@H+]1CC[C@@H]([C@H]([NH3+])CS)C1 257955424 573137386 /nfs/dbraw/zinc/13/73/86/573137386.db2.gz ATJOJENWFUGIAP-RKDXNWHRSA-N 2 0 188.340 0.974 10 30 ACEERP CC(C)[N@@H+]1CC[C@H]([C@H]([NH3+])CS)C1 257955419 573138744 /nfs/dbraw/zinc/13/87/44/573138744.db2.gz ATJOJENWFUGIAP-DTWKUNHWSA-N 2 0 188.340 0.974 10 30 ACEERP CN1CC[C@@H]([NH3+])[C@@H](CC#N)C1 258539195 573147695 /nfs/dbraw/zinc/14/76/95/573147695.db2.gz OGZLAUCYUCZFNX-JGVFFNPUSA-N 2 0 153.229 0.179 10 30 ACEERP CN(C)/C=[NH+]\CCC/[NH+]=C\N(C)C 308504916 573148079 /nfs/dbraw/zinc/14/80/79/573148079.db2.gz YROFAJDYFFKFRA-WGEIWTTOSA-N 2 0 184.287 0.556 10 30 ACEERP C=CC[NH2+]CC1CCN(CC[NH3+])CC1 258551797 573149262 /nfs/dbraw/zinc/14/92/62/573149262.db2.gz APGZCOFYYJQVMG-UHFFFAOYSA-N 2 0 197.326 0.433 10 30 ACEERP CN(C)/C=[NH+]/CCC/[NH+]=C/N(C)C 308504914 573149416 /nfs/dbraw/zinc/14/94/16/573149416.db2.gz YROFAJDYFFKFRA-GFULKKFKSA-N 2 0 184.287 0.556 10 30 ACEERP C=CC[NH2+]CC1CC[NH+](CCO)CC1 308504781 573149915 /nfs/dbraw/zinc/14/99/15/573149915.db2.gz CYXOCGTZIRTMJW-UHFFFAOYSA-N 2 0 198.310 0.466 10 30 ACEERP CN1CC[C@H]([NH3+])[C@@H](CC#N)C1 258539201 573149975 /nfs/dbraw/zinc/14/99/75/573149975.db2.gz OGZLAUCYUCZFNX-YUMQZZPRSA-N 2 0 153.229 0.179 10 30 ACEERP C[NH+](C)[C@@H](CS)[C@@H]1CC[N@H+](C)C1 259346590 573150196 /nfs/dbraw/zinc/15/01/96/573150196.db2.gz FJLJSRJEWNMPPN-BDAKNGLRSA-N 2 0 188.340 0.798 10 30 ACEERP C[NH+](C)[C@H](CS)[C@@H]1CC[N@H+](C)C1 259346595 573150744 /nfs/dbraw/zinc/15/07/44/573150744.db2.gz FJLJSRJEWNMPPN-RKDXNWHRSA-N 2 0 188.340 0.798 10 30 ACEERP CC#CC[C@@H](CN(C)C)[NH2+]C 85798913 573151775 /nfs/dbraw/zinc/15/17/75/573151775.db2.gz INWLMLXHUVNDTJ-VIFPVBQESA-N 2 0 154.257 0.549 10 30 ACEERP C[NH+](C)[C@@H](CS)[C@H]1CC[N@H+](C)C1 259346594 573153638 /nfs/dbraw/zinc/15/36/38/573153638.db2.gz FJLJSRJEWNMPPN-IUCAKERBSA-N 2 0 188.340 0.798 10 30 ACEERP C[NH2+]CC#CCC[NH+]1CCCC1 258236050 573154492 /nfs/dbraw/zinc/15/44/92/573154492.db2.gz PRKDDIIBPRUBBW-UHFFFAOYSA-N 2 0 166.268 0.695 10 30 ACEERP C=C(C[NH3+])C[N@@H+](C)[C@@H](CC)CO 393505669 573162018 /nfs/dbraw/zinc/16/20/18/573162018.db2.gz MREVRHOPCRFIID-VIFPVBQESA-N 2 0 172.272 0.204 10 30 ACEERP C=C(C[NH3+])C[N@@H+](C)[C@H](CC)CO 393505668 573162618 /nfs/dbraw/zinc/16/26/18/573162618.db2.gz MREVRHOPCRFIID-SECBINFHSA-N 2 0 172.272 0.204 10 30 ACEERP [NH3+]C[C@H](CS)[C@H]1CC[NH2+]C1 258238788 573164322 /nfs/dbraw/zinc/16/43/22/573164322.db2.gz RVXIXAMCNRAOFY-NKWVEPMBSA-N 2 0 160.286 0.101 10 30 ACEERP [NH3+]C[C@H](CS)[C@@H]1CC[NH2+]C1 258238790 573165220 /nfs/dbraw/zinc/16/52/20/573165220.db2.gz RVXIXAMCNRAOFY-RNFRBKRXSA-N 2 0 160.286 0.101 10 30 ACEERP [NH3+]C[C@@H](CS)[C@H]1CC[NH2+]C1 258238785 573165041 /nfs/dbraw/zinc/16/50/41/573165041.db2.gz RVXIXAMCNRAOFY-BQBZGAKWSA-N 2 0 160.286 0.101 10 30 ACEERP C=CC[N@H+]1CC[C@H](C[NH3+])[C@@H]1C 259354325 573174827 /nfs/dbraw/zinc/17/48/27/573174827.db2.gz JVMVXHAVFLQTBX-DTWKUNHWSA-N 2 0 154.257 0.842 10 30 ACEERP C=CC[N@H+]1CC[C@H](C[NH3+])[C@H]1C 259354332 573175661 /nfs/dbraw/zinc/17/56/61/573175661.db2.gz JVMVXHAVFLQTBX-RKDXNWHRSA-N 2 0 154.257 0.842 10 30 ACEERP C=CC[N@H+]1CC[C@@H](C[NH3+])[C@@H]1C 259354328 573175778 /nfs/dbraw/zinc/17/57/78/573175778.db2.gz JVMVXHAVFLQTBX-IUCAKERBSA-N 2 0 154.257 0.842 10 30 ACEERP C=CC[N@H+]1CC[C@@H](C[NH3+])[C@H]1C 259354322 573176135 /nfs/dbraw/zinc/17/61/35/573176135.db2.gz JVMVXHAVFLQTBX-BDAKNGLRSA-N 2 0 154.257 0.842 10 30 ACEERP C=C(C[NH3+])CN1C[C@H](C)[C@H]([NH+](C)C)C1 299964716 573179314 /nfs/dbraw/zinc/17/93/14/573179314.db2.gz GSAHBNMJOVCJPU-WDEREUQCSA-N 2 0 197.326 0.383 10 30 ACEERP C[NH2+]C1CCC(N(C)CC#N)CC1 85873487 573179707 /nfs/dbraw/zinc/17/97/07/573179707.db2.gz OWGGGWAXRHKWRU-UHFFFAOYSA-N 2 0 181.283 0.972 10 30 ACEERP C=C(C[NH3+])CC1CC[NH2+]CC1 258238169 573180654 /nfs/dbraw/zinc/18/06/54/573180654.db2.gz PVHIXNTYYIVHFJ-UHFFFAOYSA-N 2 0 154.257 0.891 10 30 ACEERP C=CC[N@H+]1CCC[C@@](C[NH3+])(N(C)C)C1 259358947 573182519 /nfs/dbraw/zinc/18/25/19/573182519.db2.gz OWCFXORNYVVOJE-NSHDSACASA-N 2 0 197.326 0.527 10 30 ACEERP [NH3+][C@H](CS)C1CC[NH2+]CC1 257960991 573184803 /nfs/dbraw/zinc/18/48/03/573184803.db2.gz BFYAWCQELDZRCO-SSDOTTSWSA-N 2 0 160.286 0.243 10 30 ACEERP C[NH2+]CC#CC[NH+]1CCCCC1 258238229 573190293 /nfs/dbraw/zinc/19/02/93/573190293.db2.gz PXFROUKIDJSABQ-UHFFFAOYSA-N 2 0 166.268 0.695 10 30 ACEERP C=CC[N@H+](C)CCCN1CC[NH2+]CC1 259363106 573188245 /nfs/dbraw/zinc/18/82/45/573188245.db2.gz UNGSHBMTBKTMJO-UHFFFAOYSA-N 2 0 197.326 0.400 10 30 ACEERP C[NH2+][C@@H](CC#N)C1CC[NH+](C)CC1 259362101 573189650 /nfs/dbraw/zinc/18/96/50/573189650.db2.gz LCGKSHOWTUCTCJ-JTQLQIEISA-N 2 0 181.283 0.830 10 30 ACEERP C=CC[NH2+]CC1(C[NH3+])CC1 258601202 573232873 /nfs/dbraw/zinc/23/28/73/573232873.db2.gz HMTALUWCOCWFCD-UHFFFAOYSA-N 2 0 140.230 0.501 10 30 ACEERP CCNC(=[NH2+])N1CCC[C@H]([NH+](C)C)C1 91394331 573233363 /nfs/dbraw/zinc/23/33/63/573233363.db2.gz PBOZLYVGIXYKRA-VIFPVBQESA-N 2 0 198.314 0.347 10 30 ACEERP C=C(C[NH3+])[C@H]1CCC[N@H+]1CC 258244264 573234094 /nfs/dbraw/zinc/23/40/94/573234094.db2.gz QFULGMPQPWXKFL-SECBINFHSA-N 2 0 154.257 0.986 10 30 ACEERP [NH3+]CC#C[C@@H]1CCCC[NH2+]1 258241927 573237903 /nfs/dbraw/zinc/23/79/03/573237903.db2.gz QCOCNNNCTJWXQW-QMMMGPOBSA-N 2 0 138.214 0.091 10 30 ACEERP CN/C(=[NH+]/C)S/C(NC)=[NH+]/C 238314476 573240353 /nfs/dbraw/zinc/24/03/53/573240353.db2.gz AIDJJXZEIPVONX-UHFFFAOYSA-N 2 0 174.273 0.130 10 30 ACEERP N#CC[C@@H]1CC[NH2+]CC[C@@H]1[NH3+] 258607031 573241211 /nfs/dbraw/zinc/24/12/11/573241211.db2.gz VKFQTGIZKCDNFQ-SFYZADRCSA-N 2 0 153.229 0.227 10 30 ACEERP N#CC[C@@H]1CC[NH2+]CC[C@H]1[NH3+] 258607001 573245162 /nfs/dbraw/zinc/24/51/62/573245162.db2.gz VKFQTGIZKCDNFQ-HTQZYQBOSA-N 2 0 153.229 0.227 10 30 ACEERP C[N@@H+]1CC[C@H]([C@H](S)C[NH3+])C1 259050281 573248144 /nfs/dbraw/zinc/24/81/44/573248144.db2.gz ARVDMROZNRLEPE-NKWVEPMBSA-N 2 0 160.286 0.195 10 30 ACEERP C[NH2+][C@@H](S)C1CC[NH+](C)CC1 259604350 573248424 /nfs/dbraw/zinc/24/84/24/573248424.db2.gz YFCGEXUZKLDASY-QMMMGPOBSA-N 2 0 174.313 0.804 10 30 ACEERP [NH3+]CC#CC[C@@H]1CCCC[NH2+]1 258246215 573248732 /nfs/dbraw/zinc/24/87/32/573248732.db2.gz 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138.214 0.043 10 30 ACEERP C[C@@H]1O[C@H](C)C[C@@H]1C[NH2+]CC#CC[NH3+] 717428112 573455970 /nfs/dbraw/zinc/45/59/70/573455970.db2.gz ZVNNNXCZMJMSAM-OUAUKWLOSA-N 2 0 196.294 0.352 10 30 ACEERP C[C@H]1COCCC[N@@H+]1CC#CC[NH3+] 717437233 573461943 /nfs/dbraw/zinc/46/19/43/573461943.db2.gz LKDGICAVYMTQQD-JTQLQIEISA-N 2 0 182.267 0.059 10 30 ACEERP CC(C)N(CC#CC[NH3+])CC[NH+](C)C 717438391 573462972 /nfs/dbraw/zinc/46/29/72/573462972.db2.gz YJFHIYMQYACKJX-UHFFFAOYSA-N 2 0 197.326 0.221 10 30 ACEERP C[C@@H]1COCCC[N@@H+]1CC#CC[NH3+] 717437235 573463202 /nfs/dbraw/zinc/46/32/02/573463202.db2.gz LKDGICAVYMTQQD-SNVBAGLBSA-N 2 0 182.267 0.059 10 30 ACEERP [NH3+]CC#CC[NH+]1C[C@@H]2CC=CC[C@H]2C1 717442667 573463884 /nfs/dbraw/zinc/46/38/84/573463884.db2.gz QLUWZKSTOJNXDP-RYUDHWBXSA-N 2 0 190.290 0.847 10 30 ACEERP CC[C@]1(C)C[C@H]1[NH2+]CC#CC[NH3+] 717442443 573464393 /nfs/dbraw/zinc/46/43/93/573464393.db2.gz OBQMRSSWIHBDBC-NXEZZACHSA-N 2 0 166.268 0.727 10 30 ACEERP C[N@@H+]1CCC[C@H](C#CC[NH3+])C1 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/nfs/dbraw/zinc/50/19/79/573501979.db2.gz CBRXCKMNLMAYDP-WDEREUQCSA-N 2 0 198.310 0.858 10 30 ACEERP C=CC[NH2+]CCCCN1CC[NH2+]CC1 258697394 573502292 /nfs/dbraw/zinc/50/22/92/573502292.db2.gz QYWKRURRVQTEAE-UHFFFAOYSA-N 2 0 197.326 0.447 10 30 ACEERP CO[C@H]1CCC[N@H+](CC#CC[NH3+])CC1 717458950 573504416 /nfs/dbraw/zinc/50/44/16/573504416.db2.gz GCABLKPDRMQALU-NSHDSACASA-N 2 0 196.294 0.449 10 30 ACEERP [NH3+]CC#CC[NH2+][C@@]12CCCC[C@@H]1C2 717460803 573510409 /nfs/dbraw/zinc/51/04/09/573510409.db2.gz WKJQWBMAJYJMEP-GHMZBOCLSA-N 2 0 178.279 0.871 10 30 ACEERP [NH3+]CC#CC[NH2+]C[C@]12CCC[C@H]1C2 717461092 573510423 /nfs/dbraw/zinc/51/04/23/573510423.db2.gz XTIJWRNBRFRMGV-WDEREUQCSA-N 2 0 178.279 0.728 10 30 ACEERP C#CC[N@@H+](CC)C[C@@H]1CC[NH2+][C@@H]1C 130385715 573510767 /nfs/dbraw/zinc/51/07/67/573510767.db2.gz IARCZSLMWUWIHX-MNOVXSKESA-N 2 0 180.295 0.940 10 30 ACEERP C#CC[N@@H+](CC)C[C@@H]1CC[C@H](C[NH3+])O1 130384124 573512725 /nfs/dbraw/zinc/51/27/25/573512725.db2.gz XIDJAKOTJYMBPX-MNOVXSKESA-N 2 0 196.294 0.448 10 30 ACEERP [NH3+]CC#CC[NH2+][C@]12CCCC[C@H]1C2 717460808 573513072 /nfs/dbraw/zinc/51/30/72/573513072.db2.gz WKJQWBMAJYJMEP-QWRGUYRKSA-N 2 0 178.279 0.871 10 30 ACEERP C=CC[NH2+]CC[C@@H]1CCC[NH2+]1 258722366 573513604 /nfs/dbraw/zinc/51/36/04/573513604.db2.gz LTKVOFRBUYSLIQ-VIFPVBQESA-N 2 0 154.257 0.904 10 30 ACEERP C=CC[NH2+]CC[C@H]1CCC[NH2+]1 258722365 573514976 /nfs/dbraw/zinc/51/49/76/573514976.db2.gz LTKVOFRBUYSLIQ-SECBINFHSA-N 2 0 154.257 0.904 10 30 ACEERP C#CC[N@@H+](CC)C[C@H]1CC[NH2+][C@@H]1C 130385950 573515047 /nfs/dbraw/zinc/51/50/47/573515047.db2.gz IARCZSLMWUWIHX-GHMZBOCLSA-N 2 0 180.295 0.940 10 30 ACEERP C#CC[N@@H+](CC)C[C@H]1C=C[C@@H]([NH3+])C1 130385007 573515131 /nfs/dbraw/zinc/51/51/31/573515131.db2.gz ZSOXKTQCHWXMHF-WDEREUQCSA-N 2 0 178.279 0.845 10 30 ACEERP C=C[C@@H](C)[NH2+][C@H](C)C1C[NH2+]C1 686245944 573515272 /nfs/dbraw/zinc/51/52/72/573515272.db2.gz SBSXOPCEAABTLA-HTQZYQBOSA-N 2 0 154.257 0.758 10 30 ACEERP 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CXKDMBLCDJJRQB-VIFPVBQESA-N 2 0 181.283 0.830 10 30 ACEERP C#CCN(CCC)C[C@@H](C)[NH3+] 130439158 573576240 /nfs/dbraw/zinc/57/62/40/573576240.db2.gz VMJLYMOJEFOHEU-SECBINFHSA-N 2 0 154.257 0.679 10 30 ACEERP CCN(CC#N)CC1CC[NH2+]CC1 86703199 573576470 /nfs/dbraw/zinc/57/64/70/573576470.db2.gz WBKCNOUGRZCIJI-UHFFFAOYSA-N 2 0 181.283 0.831 10 30 ACEERP C#CC[N@@H+](C)CC1CC[NH2+]CC1 86702754 573578306 /nfs/dbraw/zinc/57/83/06/573578306.db2.gz NAEZIIRHYCFKCX-UHFFFAOYSA-N 2 0 166.268 0.551 10 30 ACEERP C[C@H](C#N)N(C)CC1CC[NH2+]CC1 86702948 573578802 /nfs/dbraw/zinc/57/88/02/573578802.db2.gz CXKDMBLCDJJRQB-SECBINFHSA-N 2 0 181.283 0.830 10 30 ACEERP C#CCC[N@@H+](C)CC1CC[NH2+]CC1 86702838 573580869 /nfs/dbraw/zinc/58/08/69/573580869.db2.gz FQESXCCAXFNHNS-UHFFFAOYSA-N 2 0 180.295 0.941 10 30 ACEERP N#CCC[NH2+]C1CCC([NH3+])CC1 86725743 573596150 /nfs/dbraw/zinc/59/61/50/573596150.db2.gz OYGDIRBGHHDBRM-UHFFFAOYSA-N 2 0 167.256 0.760 10 30 ACEERP C[N@@H+]1CC[C@@H]([C@@H]([NH3+])CCC#N)C1 259127939 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/nfs/dbraw/zinc/62/80/58/573628058.db2.gz POJZWDOQNLOLLU-LLVKDONJSA-N 2 0 198.310 0.801 10 30 ACEERP CCC[C@@H](C)N(C)C(=[NH2+])NC(N)=[NH2+] 215541415 573627028 /nfs/dbraw/zinc/62/70/28/573627028.db2.gz RGLNHTJMSFYDPW-ZCFIWIBFSA-N 2 0 185.275 0.315 10 30 ACEERP C=C(CC[NH+]1CCN(C)CC1)C[NH2+]C 258074769 573633963 /nfs/dbraw/zinc/63/39/63/573633963.db2.gz UZQXDSHAANVLFQ-UHFFFAOYSA-N 2 0 197.326 0.400 10 30 ACEERP CCC[C@H](C)N(C)C(=[NH2+])NC(N)=[NH2+] 215541367 573630574 /nfs/dbraw/zinc/63/05/74/573630574.db2.gz RGLNHTJMSFYDPW-LURJTMIESA-N 2 0 185.275 0.315 10 30 ACEERP CC(C)CN(C(=[NH2+])NC(N)=[NH2+])C1CC1 215542107 573630622 /nfs/dbraw/zinc/63/06/22/573630622.db2.gz DIHYDMCDDBMEHA-UHFFFAOYSA-N 2 0 197.286 0.315 10 30 ACEERP CCCN(C(=[NH2+])NC(N)=[NH2+])C(C)C 215538173 573630800 /nfs/dbraw/zinc/63/08/00/573630800.db2.gz VBAKLIHYUNELLK-UHFFFAOYSA-N 2 0 185.275 0.315 10 30 ACEERP CC(C)C[C@@H](C)N(C)C(=[NH2+])NC(N)=[NH2+] 215542201 573631048 /nfs/dbraw/zinc/63/10/48/573631048.db2.gz 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C[N@@H+]1CC[C@H](CC[NH2+]CS)C1 258866815 573672953 /nfs/dbraw/zinc/67/29/53/573672953.db2.gz GGHAXVNVCUJFEV-QMMMGPOBSA-N 2 0 174.313 0.805 10 30 ACEERP C#CCSCC[NH2+][C@H](C)C1C[NH2+]C1 686249522 573683587 /nfs/dbraw/zinc/68/35/87/573683587.db2.gz JUKWRCMRHIKAOE-SECBINFHSA-N 2 0 198.335 0.550 10 30 ACEERP C=C(C[NH3+])[C@H]1CCC[N@@H+](C)C1 258092708 573683725 /nfs/dbraw/zinc/68/37/25/573683725.db2.gz GOTRYPZPWYYOPO-VIFPVBQESA-N 2 0 154.257 0.843 10 30 ACEERP Cc1ccc([C@@H](N)C[NH3+])cc1C#N 238478982 573686919 /nfs/dbraw/zinc/68/69/19/573686919.db2.gz ARXFTCIKTPPYPD-JTQLQIEISA-N 2 0 175.235 0.825 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CC[C@H](C[NH2+]C)O1 130845709 573688114 /nfs/dbraw/zinc/68/81/14/573688114.db2.gz QTXCVDMQIZKKAE-GHMZBOCLSA-N 2 0 196.294 0.318 10 30 ACEERP Cc1cc(C#N)c([O-])c([C@H]([NH3+])CN)c1 238478883 573688523 /nfs/dbraw/zinc/68/85/23/573688523.db2.gz UDGSIBLVSLEROJ-SECBINFHSA-N 2 0 191.234 0.531 10 30 ACEERP C#CC[N@@H+](C)C[C@@H]1CC[C@@H](C[NH2+]C)O1 130845955 573689009 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KUTKJZPTXQHRBI-NSHDSACASA-N 2 0 198.310 0.873 10 30 ACEERP C=C(CC)C[N@H+](C)C[C@H]1CNCCO1 126870121 573704555 /nfs/dbraw/zinc/70/45/55/573704555.db2.gz KUTKJZPTXQHRBI-LLVKDONJSA-N 2 0 198.310 0.873 10 30 ACEERP CC[N@@H+]1CCCC[C@H]1C#CC[NH3+] 258094990 573712823 /nfs/dbraw/zinc/71/28/23/573712823.db2.gz GSJDUKRDKCKKLU-JTQLQIEISA-N 2 0 166.268 0.823 10 30 ACEERP C#CC[N@@H+](C)[C@H](C)[C@@H](C)C[NH2+]C 130864776 573716471 /nfs/dbraw/zinc/71/64/71/573716471.db2.gz ZPWZNIBBDNAOAD-VHSXEESVSA-N 2 0 168.284 0.795 10 30 ACEERP C#CC[N@@H+](C)[C@H](C)[C@H](C)C[NH2+]C 130864998 573717206 /nfs/dbraw/zinc/71/72/06/573717206.db2.gz ZPWZNIBBDNAOAD-NXEZZACHSA-N 2 0 168.284 0.795 10 30 ACEERP C#CC[N@@H+](C)[C@@H](C)[C@H](C)C[NH2+]C 130865430 573718602 /nfs/dbraw/zinc/71/86/02/573718602.db2.gz ZPWZNIBBDNAOAD-ZJUUUORDSA-N 2 0 168.284 0.795 10 30 ACEERP C#CC[N@@H+](C)CCCCC[NH2+]C 130878101 573722162 /nfs/dbraw/zinc/72/21/62/573722162.db2.gz UEGMORUSSFNEKK-UHFFFAOYSA-N 2 0 168.284 0.941 10 30 ACEERP CC[N@@H+]1CC[C@H](C#CC[NH2+]C)C1 258104738 573722180 /nfs/dbraw/zinc/72/21/80/573722180.db2.gz HGXSIXBXJPCIFZ-JTQLQIEISA-N 2 0 166.268 0.551 10 30 ACEERP C#CC[N@@H+](C)[C@@H](C)CCC[NH2+]C 130887667 573722336 /nfs/dbraw/zinc/72/23/36/573722336.db2.gz NHUDYFZXQCKGSX-JTQLQIEISA-N 2 0 168.284 0.940 10 30 ACEERP C#CC[N@@H+](CC)[C@H](C)CC[NH3+] 130911880 573726498 /nfs/dbraw/zinc/72/64/98/573726498.db2.gz DINGWQAHZXUFFY-SECBINFHSA-N 2 0 154.257 0.679 10 30 ACEERP C#CC[N@@H+](CC)[C@@H](C)CC[NH2+]C 130904952 573726692 /nfs/dbraw/zinc/72/66/92/573726692.db2.gz VPCVNXKWGPZZEC-JTQLQIEISA-N 2 0 168.284 0.940 10 30 ACEERP C=C(C[NH3+])C[C@@H]1CC[N@@H+](C)C1 258109294 573727211 /nfs/dbraw/zinc/72/72/11/573727211.db2.gz HQRKUTSKJWEUBA-VIFPVBQESA-N 2 0 154.257 0.843 10 30 ACEERP C[NH2+]CC#C[C@@H]1CCC[N@@H+]1C 258109287 573728509 /nfs/dbraw/zinc/72/85/09/573728509.db2.gz HQRDAVPPHBIYFO-SECBINFHSA-N 2 0 152.241 0.303 10 30 ACEERP C[NH2+]CC#C[C@H]1CCC[N@@H+]1C 258109288 573728643 /nfs/dbraw/zinc/72/86/43/573728643.db2.gz HQRDAVPPHBIYFO-VIFPVBQESA-N 2 0 152.241 0.303 10 30 ACEERP C#CCC[NH2+][C@@H]1CCN2CCC[C@@H]12 223353794 573729032 /nfs/dbraw/zinc/72/90/32/573729032.db2.gz CWIZBDNPJYICQG-MNOVXSKESA-N 2 0 178.279 0.836 10 30 ACEERP C#CCC[NH2+][C@H]1CCN2CCC[C@@H]12 223353850 573729165 /nfs/dbraw/zinc/72/91/65/573729165.db2.gz CWIZBDNPJYICQG-QWRGUYRKSA-N 2 0 178.279 0.836 10 30 ACEERP C#CC[N@@H+](CC)[C@@H](C)[C@@H](C)C[NH3+] 130920440 573732708 /nfs/dbraw/zinc/73/27/08/573732708.db2.gz NIBFUJGRUJRVOD-UWVGGRQHSA-N 2 0 168.284 0.925 10 30 ACEERP C[C@@H]1C[C@H](C[NH3+])C[N@@H+]1CCCC#N 126954616 573732940 /nfs/dbraw/zinc/73/29/40/573732940.db2.gz LQUJQXNUDQOMQE-NXEZZACHSA-N 2 0 181.283 0.959 10 30 ACEERP C[C@H]1C[C@@H](C[NH3+])C[N@@H+]1CCCC#N 126955296 573733313 /nfs/dbraw/zinc/73/33/13/573733313.db2.gz LQUJQXNUDQOMQE-UWVGGRQHSA-N 2 0 181.283 0.959 10 30 ACEERP C#CC[N@@H+](CC)[C@H](C)[C@@H](C)C[NH3+] 130920620 573734487 /nfs/dbraw/zinc/73/44/87/573734487.db2.gz NIBFUJGRUJRVOD-VHSXEESVSA-N 2 0 168.284 0.925 10 30 ACEERP CC[C@@H](C#N)SC(=[NH2+])NC(N)=[NH2+] 215754538 573733990 /nfs/dbraw/zinc/73/39/90/573733990.db2.gz AUHYGZYDABMZLC-BYPYZUCNSA-N 2 0 185.256 0.230 10 30 ACEERP C=C(CC)CSC(=[NH2+])NC(N)=[NH2+] 215783405 573743195 /nfs/dbraw/zinc/74/31/95/573743195.db2.gz SJQKIEOGSCFIJA-UHFFFAOYSA-N 2 0 186.284 0.894 10 30 ACEERP NC(=[NH2+])NC(=[NH2+])SCc1ccco1 215776929 573743320 /nfs/dbraw/zinc/74/33/20/573743320.db2.gz CPSYKPYDOBXLQQ-UHFFFAOYSA-N 2 0 198.251 0.721 10 30 ACEERP C=CCCSC(=[NH2+])NC(N)=[NH2+] 215766230 573743384 /nfs/dbraw/zinc/74/33/84/573743384.db2.gz PSOGNONTMJDRTG-UHFFFAOYSA-N 2 0 172.257 0.504 10 30 ACEERP CC[C@H](C)CSC(=[NH2+])NC(N)=[NH2+] 215782202 573743797 /nfs/dbraw/zinc/74/37/97/573743797.db2.gz VWKJBSJBRICOFZ-YFKPBYRVSA-N 2 0 188.300 0.974 10 30 ACEERP NC(=[NH2+])NC(=[NH2+])SCc1ccno1 215770641 573743812 /nfs/dbraw/zinc/74/38/12/573743812.db2.gz LJSJPAOZTCRANR-UHFFFAOYSA-N 2 0 199.239 0.116 10 30 ACEERP 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INOVYAONZSZUGP-SNVBAGLBSA-N 2 0 184.283 0.348 10 30 ACEERP C[N@@H+]1CCC[C@H]1CC#CC[NH3+] 258123076 573763006 /nfs/dbraw/zinc/76/30/06/573763006.db2.gz IMIWHLVJMZLFBO-SECBINFHSA-N 2 0 152.241 0.433 10 30 ACEERP C=C(C)C[N@@H+]1CCC[C@](O)(C[NH3+])C1 238087628 573765008 /nfs/dbraw/zinc/76/50/08/573765008.db2.gz INOVYAONZSZUGP-JTQLQIEISA-N 2 0 184.283 0.348 10 30 ACEERP C[NH2+]C[C@H](O)CCN(C)[C@@H](C)CC#N 308711541 573766821 /nfs/dbraw/zinc/76/68/21/573766821.db2.gz YZLRRISYCHQOLO-VHSXEESVSA-N 2 0 199.298 0.191 10 30 ACEERP CC(C)[NH+]1CCC(N=NC(N)=[NH2+])CC1 84147287 573779724 /nfs/dbraw/zinc/77/97/24/573779724.db2.gz LFOJFAGYCDFHDQ-UHFFFAOYSA-N 2 0 197.286 0.120 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H](C)C1C[NH2+]C1 686244469 573788144 /nfs/dbraw/zinc/78/81/44/573788144.db2.gz IAYYJNNFRBIWCZ-YUMQZZPRSA-N 2 0 152.241 0.206 10 30 ACEERP C#CCC[NH2+][C@H](C)C1C[NH2+]C1 686244402 573788883 /nfs/dbraw/zinc/78/88/83/573788883.db2.gz GENHLXJYKVMFHQ-MRVPVSSYSA-N 2 0 152.241 0.207 10 30 ACEERP 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184.283 0.348 10 30 ACEERP C=C(C[NH3+])[C@@H]1CC[NH2+]C1 258146521 573817249 /nfs/dbraw/zinc/81/72/49/573817249.db2.gz KBGQRTWTLJSCRF-SSDOTTSWSA-N 2 0 126.203 0.111 10 30 ACEERP C=C(C[NH3+])[C@H]1CC[NH2+]C1 258146522 573820262 /nfs/dbraw/zinc/82/02/62/573820262.db2.gz KBGQRTWTLJSCRF-ZETCQYMHSA-N 2 0 126.203 0.111 10 30 ACEERP C=C(CC[NH2+]C)[C@@H]1CC[NH2+]C1 258149243 573826938 /nfs/dbraw/zinc/82/69/38/573826938.db2.gz KGKOONXFUBBZFT-SECBINFHSA-N 2 0 154.257 0.762 10 30 ACEERP C=C(C)COCC[NH2+][C@@H]1CCN(C)C1 131396321 573827984 /nfs/dbraw/zinc/82/79/84/573827984.db2.gz KOZNTPHLTXTWIQ-LLVKDONJSA-N 2 0 198.310 0.873 10 30 ACEERP C=CCN1CCC[C@@](CO)([NH2+]C)C1 259206393 573833689 /nfs/dbraw/zinc/83/36/89/573833689.db2.gz FYGKBUYSYJJCEM-SNVBAGLBSA-N 2 0 184.283 0.219 10 30 ACEERP CC(C)CNC(=[NH2+])NC1=[NH+]CCN1C 238155565 573833739 /nfs/dbraw/zinc/83/37/39/573833739.db2.gz JPYRXLCCVHTMOD-UHFFFAOYSA-N 2 0 197.286 0.058 10 30 ACEERP C=C(C[NH2+]C)[C@H]1CCC[NH2+]1 258151617 573834151 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CC[N@@H+]1CCC[C@@H](C#CC[NH2+]C)C1 258156518 573860397 /nfs/dbraw/zinc/86/03/97/573860397.db2.gz KSPSFOADRSOOFR-LLVKDONJSA-N 2 0 180.295 0.941 10 30 ACEERP C=CC[N@@H+](CC)C[C@H]1COC[C@@H]1[NH3+] 131514456 573862800 /nfs/dbraw/zinc/86/28/00/573862800.db2.gz IDPSYMFTQAEPRC-UWVGGRQHSA-N 2 0 184.283 0.468 10 30 ACEERP C=CC[N@H+](CC)CC[C@H]1C[NH2+]CCO1 131506229 573863173 /nfs/dbraw/zinc/86/31/73/573863173.db2.gz IFHGRDUXOJBCLM-NSHDSACASA-N 2 0 198.310 0.873 10 30 ACEERP C=CCN(C)C[C@]1([NH3+])CCOC1 131434347 573871011 /nfs/dbraw/zinc/87/10/11/573871011.db2.gz DCLQADDHKXITHK-SECBINFHSA-N 2 0 170.256 0.222 10 30 ACEERP C=CC[N@H+](CC)CCN1CC[NH2+]CC1 131521181 573873634 /nfs/dbraw/zinc/87/36/34/573873634.db2.gz ZXABAZVSZHSNFI-UHFFFAOYSA-N 2 0 197.326 0.400 10 30 ACEERP C=CCN(CC)CC1([NH3+])CC1 131520486 573873669 /nfs/dbraw/zinc/87/36/69/573873669.db2.gz HCYWOLCDMABHKT-UHFFFAOYSA-N 2 0 154.257 0.986 10 30 ACEERP [NH3+]C1(C#CC2([NH3+])CC2)CCC1 238553277 573878999 /nfs/dbraw/zinc/87/89/99/573878999.db2.gz PVABBTWSTQGFRY-UHFFFAOYSA-N 2 0 150.225 0.363 10 30 ACEERP C=CC[N@@H+](C)C[C@H](C)C[NH2+]C 131470979 573879981 /nfs/dbraw/zinc/87/99/81/573879981.db2.gz HTOXGCJDXJQBGV-SECBINFHSA-N 2 0 156.273 0.960 10 30 ACEERP [NH3+]C1(C#CC[NH+]2CCCC2)CC1 238553429 573880045 /nfs/dbraw/zinc/88/00/45/573880045.db2.gz QSSGNDWKFHJSKF-UHFFFAOYSA-N 2 0 164.252 0.577 10 30 ACEERP C=CC[NH2+][C@](C)(C[NH3+])C[C@@H]1CCOC1 689863348 573881239 /nfs/dbraw/zinc/88/12/39/573881239.db2.gz IRCNZWKDNJPIBH-QWRGUYRKSA-N 2 0 198.310 0.906 10 30 ACEERP C=CC[NH2+][C@](C)(C[NH3+])C[C@H]1CCOC1 689863344 573881591 /nfs/dbraw/zinc/88/15/91/573881591.db2.gz IRCNZWKDNJPIBH-MNOVXSKESA-N 2 0 198.310 0.906 10 30 ACEERP C=CC[NH2+][C@@](C)(C[NH3+])C[C@@H]1CCOC1 689863354 573882502 /nfs/dbraw/zinc/88/25/02/573882502.db2.gz IRCNZWKDNJPIBH-WDEREUQCSA-N 2 0 198.310 0.906 10 30 ACEERP C=C[C@@H](CO)[NH2+][C@H](C)CCC[NH3+] 717570370 573887526 /nfs/dbraw/zinc/88/75/26/573887526.db2.gz JKYNSLLHPAFITR-BDAKNGLRSA-N 2 0 172.272 0.250 10 30 ACEERP C=CC[N@H+]1CC=C(C[NH3+])CC1 259220241 573887724 /nfs/dbraw/zinc/88/77/24/573887724.db2.gz OLHAGQIKPADNDX-UHFFFAOYSA-N 2 0 152.241 0.763 10 30 ACEERP C=C[C@H](CO)[NH2+][C@@H](C)CCC[NH3+] 717570371 573888085 /nfs/dbraw/zinc/88/80/85/573888085.db2.gz JKYNSLLHPAFITR-DTWKUNHWSA-N 2 0 172.272 0.250 10 30 ACEERP C=C[C@@H](CO)[NH2+][C@@H](C)CCC[NH3+] 717570372 573892794 /nfs/dbraw/zinc/89/27/94/573892794.db2.gz JKYNSLLHPAFITR-IUCAKERBSA-N 2 0 172.272 0.250 10 30 ACEERP C=CCC[NH2+]C[C@@H](O)C[N@@H+](C)CC 393568671 573897514 /nfs/dbraw/zinc/89/75/14/573897514.db2.gz RJIPUEIYDQAGDO-SNVBAGLBSA-N 2 0 186.299 0.465 10 30 ACEERP C[NH2+]CC#CC[C@@H]1CCCC[NH2+]1 258174993 573899807 /nfs/dbraw/zinc/89/98/07/573899807.db2.gz LRDYKEUZFTWXDJ-SNVBAGLBSA-N 2 0 166.268 0.741 10 30 ACEERP C[NH2+]CC#CC[C@H]1CCC[N@H+](C)C1 258175259 573899831 /nfs/dbraw/zinc/89/98/31/573899831.db2.gz LTRNGOJQOFFETC-NSHDSACASA-N 2 0 180.295 0.941 10 30 ACEERP CC[N@@H+]1CCC[C@H]1C#CC[NH3+] 258178061 573906047 /nfs/dbraw/zinc/90/60/47/573906047.db2.gz LUWFUTFLVULEPR-SECBINFHSA-N 2 0 152.241 0.433 10 30 ACEERP CC[N@@H+]1CCC[C@@H]1C#CC[NH3+] 258178065 573905557 /nfs/dbraw/zinc/90/55/57/573905557.db2.gz LUWFUTFLVULEPR-VIFPVBQESA-N 2 0 152.241 0.433 10 30 ACEERP C=C(C[NH3+])[C@H]1CC[N@@H+](C)C1 258178193 573905623 /nfs/dbraw/zinc/90/56/23/573905623.db2.gz LXUCQTDQNBNWNP-QMMMGPOBSA-N 2 0 140.230 0.453 10 30 ACEERP C[N@@H+]1CCC[C@H]([C@@H]([NH3+])CS)C1 259000700 573907984 /nfs/dbraw/zinc/90/79/84/573907984.db2.gz BIPKFYVDBVLTMN-YUMQZZPRSA-N 2 0 174.313 0.585 10 30 ACEERP C[NH2+][C@@H](CS)[C@H]1CCC[N@H+](C)C1 259000860 573908099 /nfs/dbraw/zinc/90/80/99/573908099.db2.gz BKRNLGFJXBYLPW-IUCAKERBSA-N 2 0 188.340 0.846 10 30 ACEERP C[N@@H+]1CCC[C@@H]([C@H]([NH3+])CS)C1 259000693 573908197 /nfs/dbraw/zinc/90/81/97/573908197.db2.gz BIPKFYVDBVLTMN-HTQZYQBOSA-N 2 0 174.313 0.585 10 30 ACEERP CSCCSC(=[NH2+])NC(N)=[NH2+] 131641603 573912012 /nfs/dbraw/zinc/91/20/12/573912012.db2.gz FWLYOGQOHRRYHJ-UHFFFAOYSA-N 2 0 192.313 0.291 10 30 ACEERP C#CC1=C(C)[C@@H]([NH3+])C[C@@H]([NH3+])C1 238185273 573916381 /nfs/dbraw/zinc/91/63/81/573916381.db2.gz GADWIYFNGPXXFI-IUCAKERBSA-N 2 0 150.225 0.385 10 30 ACEERP CC[N@@H+](CCC#N)CCC[C@H](O)C[NH3+] 308464172 573921902 /nfs/dbraw/zinc/92/19/02/573921902.db2.gz FPBJQYWIIICSDC-JTQLQIEISA-N 2 0 199.298 0.322 10 30 ACEERP C[NH2+][C@@H](CCS)[C@H]1CC[N@H+](C)C1 259012393 573923161 /nfs/dbraw/zinc/92/31/61/573923161.db2.gz CHKPWNQIESZVBE-IUCAKERBSA-N 2 0 188.340 0.846 10 30 ACEERP CC[N@@H+](CCC#N)CCC[C@@H](O)C[NH3+] 308464173 573925058 /nfs/dbraw/zinc/92/50/58/573925058.db2.gz FPBJQYWIIICSDC-SNVBAGLBSA-N 2 0 199.298 0.322 10 30 ACEERP C[NH2+][C@H](CCS)[C@@H]1CC[N@H+](C)C1 259012394 573925600 /nfs/dbraw/zinc/92/56/00/573925600.db2.gz CHKPWNQIESZVBE-RKDXNWHRSA-N 2 0 188.340 0.846 10 30 ACEERP C[NH2+][C@H](CCS)[C@H]1CC[N@H+](C)C1 259012392 573928387 /nfs/dbraw/zinc/92/83/87/573928387.db2.gz CHKPWNQIESZVBE-DTWKUNHWSA-N 2 0 188.340 0.846 10 30 ACEERP C[NH+](C)CC1CC[NH+](C[C@H]2CO2)CC1 42393027 573950346 /nfs/dbraw/zinc/95/03/46/573950346.db2.gz STSWPEHWSAJGBI-NSHDSACASA-N 2 0 198.310 0.659 10 30 ACEERP C=CC[C@H](CO)[NH2+][C@H](C)C1C[NH2+]C1 686251456 573950755 /nfs/dbraw/zinc/95/07/55/573950755.db2.gz KHRJJRYEDJFOCA-PSASIEDQSA-N 2 0 184.283 0.121 10 30 ACEERP CC[NH+]1CCC([C@H]([NH3+])CS)CC1 258193117 573968618 /nfs/dbraw/zinc/96/86/18/573968618.db2.gz PEFHZEOTFOXRQN-SECBINFHSA-N 2 0 188.340 0.975 10 30 ACEERP CCCNC(=[NH2+])NC1=[NH+]CCCN1C 238229445 573974166 /nfs/dbraw/zinc/97/41/66/573974166.db2.gz OKFSRTYGPINJDQ-UHFFFAOYSA-N 2 0 197.286 0.202 10 30 ACEERP C=CC[N@H+]1CC[C@@H](N(C)CC[NH3+])C1 259263563 573994338 /nfs/dbraw/zinc/99/43/38/573994338.db2.gz JJDZMPMDWWDISU-SNVBAGLBSA-N 2 0 183.299 0.137 10 30 ACEERP C=CC[NH2+]C1CC([NH3+])C1 87651027 573996122 /nfs/dbraw/zinc/99/61/22/573996122.db2.gz OQSWXWIQPUUNBL-UHFFFAOYSA-N 2 0 126.203 0.252 10 30 ACEERP C[N@@H+]1CCC[C@H]([C@H]([NH3+])CCC#N)C1 259266567 573998371 /nfs/dbraw/zinc/99/83/71/573998371.db2.gz GZPWVSCOVMTLFM-VHSXEESVSA-N 2 0 181.283 0.959 10 30 ACEERP C[N@@H+]1CCC[C@@H]([C@@H]([NH3+])CCC#N)C1 259266570 573998673 /nfs/dbraw/zinc/99/86/73/573998673.db2.gz GZPWVSCOVMTLFM-ZJUUUORDSA-N 2 0 181.283 0.959 10 30 ACEERP CC[NH+](CC)CC#C[C@@H](C)[NH3+] 238236880 573998773 /nfs/dbraw/zinc/99/87/73/573998773.db2.gz GQZUJSCMKKKVSE-SECBINFHSA-N 2 0 154.257 0.679 10 30 ACEERP C[N@@H+]1CCC[C@@H]([C@H]([NH3+])CCC#N)C1 259266560 573999053 /nfs/dbraw/zinc/99/90/53/573999053.db2.gz GZPWVSCOVMTLFM-NXEZZACHSA-N 2 0 181.283 0.959 10 30 ACEERP CC[NH+](CC)CC#C[C@H](C)[NH3+] 238236975 573999202 /nfs/dbraw/zinc/99/92/02/573999202.db2.gz GQZUJSCMKKKVSE-VIFPVBQESA-N 2 0 154.257 0.679 10 30 ACEERP C[C@H](C#N)NCCCC[NH+](C)C 45697270 573999460 /nfs/dbraw/zinc/99/94/60/573999460.db2.gz PIUWQPXUJYWMMV-SECBINFHSA-N 2 0 169.272 0.830 10 30 ACEERP C[NH2+]CC#CC1CC[NH+](C)CC1 258199779 574006055 /nfs/dbraw/zinc/00/60/55/574006055.db2.gz NHIOPFDGBNDQLX-UHFFFAOYSA-N 2 0 166.268 0.551 10 30 ACEERP C#CC[N@H+](CC1CC1)C[C@H]1C[C@@H]1C[NH3+] 715115213 574006601 /nfs/dbraw/zinc/00/66/01/574006601.db2.gz POQLJTRBUFPHHS-VXGBXAGGSA-N 2 0 192.306 0.926 10 30 ACEERP C=CCO[C@H](C)C[NH2+][C@H](C)C1C[NH2+]C1 686239786 574009102 /nfs/dbraw/zinc/00/91/02/574009102.db2.gz XNWHNMFXUPFLBI-NXEZZACHSA-N 2 0 198.310 0.775 10 30 ACEERP C=CCO[C@@H](C)C[NH2+][C@@H](C)C1C[NH2+]C1 686239789 574009027 /nfs/dbraw/zinc/00/90/27/574009027.db2.gz XNWHNMFXUPFLBI-UWVGGRQHSA-N 2 0 198.310 0.775 10 30 ACEERP C#CC[C@@H](COC)[NH2+]CCC(C)(C)[NH3+] 716928863 574010258 /nfs/dbraw/zinc/01/02/58/574010258.db2.gz OVYJDQPIYKCAJT-JTQLQIEISA-N 2 0 198.310 0.742 10 30 ACEERP C=CCO[C@H](C)C[NH2+][C@@H](C)C1C[NH2+]C1 686239794 574010375 /nfs/dbraw/zinc/01/03/75/574010375.db2.gz XNWHNMFXUPFLBI-ZJUUUORDSA-N 2 0 198.310 0.775 10 30 ACEERP C#CC[C@@H](COC)[NH2+][C@H](C)CCC[NH3+] 716929140 574013585 /nfs/dbraw/zinc/01/35/85/574013585.db2.gz RANOYEKAONNJHH-MNOVXSKESA-N 2 0 198.310 0.742 10 30 ACEERP C#CC[C@H](COC)[NH2+][C@@H](C)CCC[NH3+] 716929143 574014051 /nfs/dbraw/zinc/01/40/51/574014051.db2.gz RANOYEKAONNJHH-WDEREUQCSA-N 2 0 198.310 0.742 10 30 ACEERP C#CC[C@H](COC)[NH2+][C@H](C)CCC[NH3+] 716929138 574015778 /nfs/dbraw/zinc/01/57/78/574015778.db2.gz RANOYEKAONNJHH-GHMZBOCLSA-N 2 0 198.310 0.742 10 30 ACEERP CC[C@H](CC#N)N1C[C@@H]2C[NH2+]C[C@@H]2C1 85283523 574027017 /nfs/dbraw/zinc/02/70/17/574027017.db2.gz UBEMECDHHRVGDC-OUAUKWLOSA-N 2 0 193.294 0.830 10 30 ACEERP C[C@@H]1[C@H]2C[NH2+]C[C@@H]2CN1CCC#N 85285539 574027205 /nfs/dbraw/zinc/02/72/05/574027205.db2.gz OYNOPTJHLPBTJM-OPRDCNLKSA-N 2 0 179.267 0.440 10 30 ACEERP C[C@H](C#N)CN1C[C@@H]2C[NH2+]C[C@@H]2C1 85283471 574027433 /nfs/dbraw/zinc/02/74/33/574027433.db2.gz HDAAUOZLPLKQRB-BBBLOLIVSA-N 2 0 179.267 0.297 10 30 ACEERP C#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1(C)C 85289216 574029982 /nfs/dbraw/zinc/02/99/82/574029982.db2.gz SIDGFVKJWGZMQE-UWVGGRQHSA-N 2 0 178.279 0.549 10 30 ACEERP C[NH2+][C@@H](CCC#N)[C@@H]1CC[N@H+](C)C1 259289234 574035471 /nfs/dbraw/zinc/03/54/71/574035471.db2.gz IQBKOZYFIASRRU-ZJUUUORDSA-N 2 0 181.283 0.830 10 30 ACEERP C[NH2+][C@@H](CCC#N)[C@H]1CC[N@H+](C)C1 259289229 574035594 /nfs/dbraw/zinc/03/55/94/574035594.db2.gz IQBKOZYFIASRRU-UWVGGRQHSA-N 2 0 181.283 0.830 10 30 ACEERP C=CCC[NH2+]C1CC[NH2+]CC1 168568300 487003280 /nfs/dbraw/zinc/00/32/80/487003280.db2.gz FALXOLJMPDADDH-UHFFFAOYSA-N 2 0 154.257 0.904 10 30 ACEERP NC(=[NH2+])NCCNCc1ccccc1 196503723 487011346 /nfs/dbraw/zinc/01/13/46/487011346.db2.gz FECYDSWCYWABJJ-UHFFFAOYSA-N 2 0 192.266 0.050 10 30 ACEERP C=CCC[NH2+][C@H](CCC[NH3+])COC 234715251 487098053 /nfs/dbraw/zinc/09/80/53/487098053.db2.gz RUYZNXWGUGPNBR-SNVBAGLBSA-N 2 0 186.299 0.906 10 30 ACEERP C=CCC[NH2+][C@@H](CCC[NH3+])COC 234781861 487099685 /nfs/dbraw/zinc/09/96/85/487099685.db2.gz RUYZNXWGUGPNBR-JTQLQIEISA-N 2 0 186.299 0.906 10 30 ACEERP C=CC[C@H](CO)[NH2+][C@H]1CCC[C@@H]([NH3+])C1 321021218 487210923 /nfs/dbraw/zinc/21/09/23/487210923.db2.gz OGNHYJNNPQTFCY-OUAUKWLOSA-N 2 0 198.310 0.783 10 30 ACEERP C=CC[C@H](CO)[NH2+][C@@H]1CCC[C@H]([NH3+])C1 321021216 487211078 /nfs/dbraw/zinc/21/10/78/487211078.db2.gz OGNHYJNNPQTFCY-HBNTYKKESA-N 2 0 198.310 0.783 10 30 ACEERP C=CC[C@H](CO)[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 321021214 487211118 /nfs/dbraw/zinc/21/11/18/487211118.db2.gz OGNHYJNNPQTFCY-GMTAPVOTSA-N 2 0 198.310 0.783 10 30 ACEERP C=CC[C@H](CO)[NH2+][C@H]1CCC[C@H]([NH3+])C1 321021213 487211131 /nfs/dbraw/zinc/21/11/31/487211131.db2.gz OGNHYJNNPQTFCY-GARJFASQSA-N 2 0 198.310 0.783 10 30 ACEERP C=CCOCC[NH2+][C@@H](C)[C@@H]1CC[NH2+]C1 400321977 487286854 /nfs/dbraw/zinc/28/68/54/487286854.db2.gz ADUGVDOEAMPIQM-WDEREUQCSA-N 2 0 198.310 0.777 10 30 ACEERP C=CCOCC[NH2+][C@H](C)[C@@H]1CC[NH2+]C1 400321972 487287195 /nfs/dbraw/zinc/28/71/95/487287195.db2.gz ADUGVDOEAMPIQM-GHMZBOCLSA-N 2 0 198.310 0.777 10 30 ACEERP C=CCOCC[NH2+][C@H](C)[C@H]1CC[NH2+]C1 400321974 487287202 /nfs/dbraw/zinc/28/72/02/487287202.db2.gz ADUGVDOEAMPIQM-MNOVXSKESA-N 2 0 198.310 0.777 10 30 ACEERP C=CCOCC[NH2+][C@@H](C)[C@H]1CC[NH2+]C1 400321975 487287309 /nfs/dbraw/zinc/28/73/09/487287309.db2.gz ADUGVDOEAMPIQM-QWRGUYRKSA-N 2 0 198.310 0.777 10 30 ACEERP C=CC[C@H](C)N1CC[C@H]1C[NH3+] 757142868 582462958 /nfs/dbraw/zinc/46/29/58/582462958.db2.gz FXDDVYCDHMJEIK-IUCAKERBSA-N 2 0 154.257 0.984 10 30 ACEERP C=CC[C@@H](C)N1CC[C@H]1C[NH3+] 757142845 582462972 /nfs/dbraw/zinc/46/29/72/582462972.db2.gz FXDDVYCDHMJEIK-BDAKNGLRSA-N 2 0 154.257 0.984 10 30 ACEERP C=CC[C@H](C)N1CC[C@@H]1C[NH3+] 757142861 582463042 /nfs/dbraw/zinc/46/30/42/582463042.db2.gz FXDDVYCDHMJEIK-DTWKUNHWSA-N 2 0 154.257 0.984 10 30 ACEERP C=CC[C@@H](C)N1CC[C@@H]1C[NH3+] 757142872 582463265 /nfs/dbraw/zinc/46/32/65/582463265.db2.gz FXDDVYCDHMJEIK-RKDXNWHRSA-N 2 0 154.257 0.984 10 30 ACEERP [NH3+]C1(CCC=O)CC[NH2+]CC1 757171567 582470759 /nfs/dbraw/zinc/47/07/59/582470759.db2.gz GKQFESCZVACDFG-UHFFFAOYSA-N 2 0 156.229 0.046 10 30 ACEERP C=CC(C)(C)[NH2+]CCC[NH3+] 904475534 582638868 /nfs/dbraw/zinc/63/88/68/582638868.db2.gz LLLSBQHTYMNUOF-UHFFFAOYSA-N 2 0 142.246 0.889 10 30 ACEERP C[C@@H]1CC(=[NH+]n2cnnc2)CC[N@@H+]1C 741450831 582731229 /nfs/dbraw/zinc/73/12/29/582731229.db2.gz CHKKODFPCBEJEY-MRVPVSSYSA-N 2 0 193.254 0.596 10 30 ACEERP C[C@H]1CC(=[NH+]n2cnnc2)CC[N@@H+]1C 741450832 582731572 /nfs/dbraw/zinc/73/15/72/582731572.db2.gz CHKKODFPCBEJEY-QMMMGPOBSA-N 2 0 193.254 0.596 10 30 ACEERP CNC(NC[C@H]1C[C@@H]([NH+](C)C)C1)=[NH+]C 849049605 583178989 /nfs/dbraw/zinc/17/89/89/583178989.db2.gz URQGQHVQUXIXQN-DTORHVGOSA-N 2 0 198.314 0.121 10 30 ACEERP C=CCC[N@H+]1C[C@@H](OCC)[C@H](C[NH3+])C1 405564951 490149658 /nfs/dbraw/zinc/14/96/58/490149658.db2.gz FYGVBJFCHLNRHX-GHMZBOCLSA-N 2 0 198.310 0.858 10 30 ACEERP C=CC[N@H+]1C[C@@H](OCC)[C@H](C[NH3+])C1 405636263 490150206 /nfs/dbraw/zinc/15/02/06/490150206.db2.gz BDISMPAMTILJEQ-NXEZZACHSA-N 2 0 184.283 0.468 10 30 ACEERP CNC(NCCC[NH+]1CCCC1)=[NH+]C 386593965 697936720 /nfs/dbraw/zinc/93/67/20/697936720.db2.gz SFPMEDBCZMGVNG-UHFFFAOYSA-N 2 0 198.314 0.267 10 30 ACEERP CC(CC[NH+](C)C)=[NH+]n1cnnc1 388752701 697992524 /nfs/dbraw/zinc/99/25/24/697992524.db2.gz CECWRDBPZBRYIS-UHFFFAOYSA-N 2 0 181.243 0.454 10 30 ACEERP C=C[C@H](CO)[NH2+]Cc1[nH]c(C)nc1C 724787580 698077669 /nfs/dbraw/zinc/07/76/69/698077669.db2.gz ZWJRQCMZBODQAI-SECBINFHSA-N 2 0 195.266 0.663 10 30 ACEERP C[C@H](C#N)C[NH+]1CCC(C[NH3+])CC1 44514494 343267323 /nfs/dbraw/zinc/26/73/23/343267323.db2.gz OVUZBGFSAVIHGY-SECBINFHSA-N 2 0 181.283 0.817 10 30 ACEERP C#CC[N@H+]1C[C@H](C[NH3+])CC[C@H]1C 69728931 343438237 /nfs/dbraw/zinc/43/82/37/343438237.db2.gz MQWAOZYMNSTLIO-ZJUUUORDSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[NH+]1CCC(CC[NH3+])CC1 69729958 343438368 /nfs/dbraw/zinc/43/83/68/343438368.db2.gz UYHZXVQHDXVITG-UHFFFAOYSA-N 2 0 166.268 0.680 10 30 ACEERP C#CC[N@H+]1C[C@@H](C[NH3+])CC[C@@H]1C 69728930 343438622 /nfs/dbraw/zinc/43/86/22/343438622.db2.gz MQWAOZYMNSTLIO-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@H+]1C[C@H](C[NH3+])C[C@H]1C 126908748 343799563 /nfs/dbraw/zinc/79/95/63/343799563.db2.gz FAPFNOSJWDGFES-BDAKNGLRSA-N 2 0 152.241 0.289 10 30 ACEERP C#CC[N@H+]1C[C@@H](C[NH3+])C[C@H]1C 126908313 343799914 /nfs/dbraw/zinc/79/99/14/343799914.db2.gz FAPFNOSJWDGFES-RKDXNWHRSA-N 2 0 152.241 0.289 10 30 ACEERP C#CC[N@H+]1C[C@H](C[NH3+])C[C@@H]1C 126908981 343799922 /nfs/dbraw/zinc/79/99/22/343799922.db2.gz FAPFNOSJWDGFES-IUCAKERBSA-N 2 0 152.241 0.289 10 30 ACEERP N#C[C@@H](N)Cn1cnc2c1CCCC2 126919709 343800460 /nfs/dbraw/zinc/80/04/60/343800460.db2.gz UYOCNZMTJUYSAQ-MRVPVSSYSA-N 2 0 190.250 0.613 10 30 ACEERP CC#CC[N@@H+]1C[C@H](C[NH3+])C[C@@H]1C 126985123 343801960 /nfs/dbraw/zinc/80/19/60/343801960.db2.gz LGRKLONVJLHUPW-UWVGGRQHSA-N 2 0 166.268 0.679 10 30 ACEERP CC#CCn1cncc1[C@@H]1CC[NH2+]C1 131492885 343886011 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183.299 0.009 10 30 ACEERP C=CC[NH2+]C[C@H](C)CC[NH3+] 49804475 166187190 /nfs/dbraw/zinc/18/71/90/166187190.db2.gz QGQNFDDJIZELGR-MRVPVSSYSA-N 2 0 142.246 0.747 10 30 ACEERP C=CC[NH2+]CC1CC[NH2+]CC1 41167216 166187595 /nfs/dbraw/zinc/18/75/95/166187595.db2.gz DIFROTYGVTXPHX-UHFFFAOYSA-N 2 0 154.257 0.762 10 30 ACEERP C=CC[NH2+]CCC[NH3+] 34528804 166187617 /nfs/dbraw/zinc/18/76/17/166187617.db2.gz RSHQODNWDOTDCW-UHFFFAOYSA-N 2 0 114.192 0.111 10 30 ACEERP C=CC[NH2+]CC[C@H](C)C[NH3+] 49804470 166187705 /nfs/dbraw/zinc/18/77/05/166187705.db2.gz BIIIKWVQADYNHG-QMMMGPOBSA-N 2 0 142.246 0.747 10 30 ACEERP C=CC[NH2+]CC1C(=O)[O+]=NN1C(C)C 83250935 166187756 /nfs/dbraw/zinc/18/77/56/166187756.db2.gz RZUYCOZCFKQYEB-UHFFFAOYSA-O 2 0 198.246 0.524 10 30 ACEERP C=CC[NH2+]C[C@@H](C)[NH3+] 53490651 166187781 /nfs/dbraw/zinc/18/77/81/166187781.db2.gz DCQWADLROPOQBG-ZCFIWIBFSA-N 2 0 114.192 0.109 10 30 ACEERP C=CC[NH2+]C[C@@H]1CCC[NH2+]C1 41167218 166187850 /nfs/dbraw/zinc/18/78/50/166187850.db2.gz VACSPPDAGHWHIU-VIFPVBQESA-N 2 0 154.257 0.762 10 30 ACEERP C=CC[NH2+]CCCC[NH3+] 26151024 166187858 /nfs/dbraw/zinc/18/78/58/166187858.db2.gz GXXJZVMBNXVLOI-UHFFFAOYSA-N 2 0 128.219 0.501 10 30 ACEERP C=CC[NH2+]CCCN1CC[NH+](C)CC1 41209173 166187860 /nfs/dbraw/zinc/18/78/60/166187860.db2.gz ZAFCZPYBMVDVNO-UHFFFAOYSA-N 2 0 197.326 0.400 10 30 ACEERP C=CC[NH2+]C[C@@H]1CC[NH2+]C1 34448277 166188238 /nfs/dbraw/zinc/18/82/38/166188238.db2.gz FZANGYFPFMZUIM-QMMMGPOBSA-N 2 0 140.230 0.372 10 30 ACEERP C=CC[NH2+]C[C@H]1CCC[NH2+]C1 41167220 166188326 /nfs/dbraw/zinc/18/83/26/166188326.db2.gz VACSPPDAGHWHIU-SECBINFHSA-N 2 0 154.257 0.762 10 30 ACEERP C=CC[NH2+]CC[C@@H](C)C[NH3+] 49804471 166188481 /nfs/dbraw/zinc/18/84/81/166188481.db2.gz BIIIKWVQADYNHG-MRVPVSSYSA-N 2 0 142.246 0.747 10 30 ACEERP C=CC[NH2+]CCC[NH+](C)C 41166980 166188526 /nfs/dbraw/zinc/18/85/26/166188526.db2.gz HEJYIASZUCBQBO-UHFFFAOYSA-N 2 0 142.246 0.714 10 30 ACEERP C=CC[NH2+]CCCC[NH2+]C 5996310 166188627 /nfs/dbraw/zinc/18/86/27/166188627.db2.gz ORZBWLVTKJTTAS-UHFFFAOYSA-N 2 0 142.246 0.762 10 30 ACEERP C=CC[NH2+]C[C@@H](C)CC[NH3+] 49804474 166188805 /nfs/dbraw/zinc/18/88/05/166188805.db2.gz QGQNFDDJIZELGR-QMMMGPOBSA-N 2 0 142.246 0.747 10 30 ACEERP C=CC[NH2+]C[C@H](C)[NH3+] 53490650 166188841 /nfs/dbraw/zinc/18/88/41/166188841.db2.gz DCQWADLROPOQBG-LURJTMIESA-N 2 0 114.192 0.109 10 30 ACEERP C=CC[N+](C)(C)CCC[NH3+] 33605235 166206893 /nfs/dbraw/zinc/20/68/93/166206893.db2.gz MARTZABHRGCWDE-UHFFFAOYSA-N 2 0 143.254 0.598 10 30 ACEERP C=C[C@@H](C)[N@@H+]1CC[C@H](C[NH3+])C1 52143885 166213065 /nfs/dbraw/zinc/21/30/65/166213065.db2.gz CSGWGDYKDSJCBI-RKDXNWHRSA-N 2 0 154.257 0.842 10 30 ACEERP C=C[C@@H](C)[NH+]1CCC([NH3+])CC1 52143800 166213080 /nfs/dbraw/zinc/21/30/80/166213080.db2.gz RMLQSUHUYPXHIU-MRVPVSSYSA-N 2 0 154.257 0.984 10 30 ACEERP C=C[C@H](C)[NH+]1CCC([NH3+])CC1 52143797 166216715 /nfs/dbraw/zinc/21/67/15/166216715.db2.gz RMLQSUHUYPXHIU-QMMMGPOBSA-N 2 0 154.257 0.984 10 30 ACEERP C=C[C@H](C)[N@@H+]1CC[C@H](C[NH3+])C1 52143883 166217475 /nfs/dbraw/zinc/21/74/75/166217475.db2.gz CSGWGDYKDSJCBI-DTWKUNHWSA-N 2 0 154.257 0.842 10 30 ACEERP CC(C)(C[NH3+])C[NH2+]CCS 39136139 166395255 /nfs/dbraw/zinc/39/52/55/166395255.db2.gz XSKHFQKXXDAXNA-UHFFFAOYSA-N 2 0 162.302 0.491 10 30 ACEERP C[NH+](C)CCCC[NH2+]CCC#N 45698392 167832109 /nfs/dbraw/zinc/83/21/09/167832109.db2.gz YFGBPXYVLPCEEJ-UHFFFAOYSA-N 2 0 169.272 0.831 10 30 ACEERP C[NH2+][C@@H](C)C#CC[NH+](C)C 34437074 168031019 /nfs/dbraw/zinc/03/10/19/168031019.db2.gz JKFHONMXWKNXAL-QMMMGPOBSA-N 2 0 140.230 0.159 10 30 ACEERP CN[C@H](C#N)CCn1ccnc1C 62440023 168047104 /nfs/dbraw/zinc/04/71/04/168047104.db2.gz LYBDTXPIBHYKJA-VIFPVBQESA-N 2 0 178.239 0.693 10 30 ACEERP C[NH2+][C@H](C)C#CC[NH+](C)C 34437076 168049648 /nfs/dbraw/zinc/04/96/48/168049648.db2.gz JKFHONMXWKNXAL-MRVPVSSYSA-N 2 0 140.230 0.159 10 30 ACEERP C#C[C@@H](C)[NH+]1CCC(C[NH3+])CC1 135173331 343956826 /nfs/dbraw/zinc/95/68/26/343956826.db2.gz WABVLXGGVBSIIZ-SECBINFHSA-N 2 0 166.268 0.679 10 30 ACEERP C[C@@H](C#N)C[NH+]1CCC(C[NH3+])CC1 44514496 168320853 /nfs/dbraw/zinc/32/08/53/168320853.db2.gz OVUZBGFSAVIHGY-VIFPVBQESA-N 2 0 181.283 0.817 10 30 ACEERP C[C@@H](CC#N)[NH+]1CCC(C[NH3+])CC1 44514522 168334632 /nfs/dbraw/zinc/33/46/32/168334632.db2.gz FDKNEHDCNDQNIP-VIFPVBQESA-N 2 0 181.283 0.959 10 30 ACEERP N[NH+]=C(N)CC[NH+]1CCCCC1 2580889 169134773 /nfs/dbraw/zinc/13/47/73/169134773.db2.gz AMYVLTAODITKCX-UHFFFAOYSA-N 2 0 170.260 0.093 10 30 ACEERP [NH3+]CCC/C=[NH+]/CCC[NH3+] 30729918 169179622 /nfs/dbraw/zinc/17/96/22/169179622.db2.gz YAVLYBVKPXLZEQ-UXBLZVDNSA-N 3 0 143.234 0.145 10 30 endogenous,in-man ACEERP [NH3+]CCCC[C@H]([NH3+])CS 5178682 169182358 /nfs/dbraw/zinc/18/23/58/169182358.db2.gz ONDNDTMAYANFKN-LURJTMIESA-N 2 0 148.275 0.373 10 30 ACEERP [NH3+]CCCC[C@@H]([NH3+])CS 5178683 169182706 /nfs/dbraw/zinc/18/27/06/169182706.db2.gz ONDNDTMAYANFKN-ZCFIWIBFSA-N 2 0 148.275 0.373 10 30 ACEERP C#CCC[N@@H+](C)C1CC[NH2+]CC1 36300565 171022389 /nfs/dbraw/zinc/02/23/89/171022389.db2.gz UZPOCYNBBCTMPM-UHFFFAOYSA-N 2 0 166.268 0.694 10 30 ACEERP N#CCC[NH2+]CCCC[NH2+]CCC#N 22057104 171042103 /nfs/dbraw/zinc/04/21/03/171042103.db2.gz VBZTYCGWACGYJD-UHFFFAOYSA-N 2 0 194.282 0.773 10 30 in-vitro ACEERP C#C[C@@H]([NH3+])CC[C@H]([NH3+])CF 34766510 171057702 /nfs/dbraw/zinc/05/77/02/171057702.db2.gz IZGRRHBQGZGDQH-RQJHMYQMSA-N 2 0 144.193 0.024 10 30 ACEERP N#C[C@@H](N)CCn1ccnc1 62440001 171102849 /nfs/dbraw/zinc/10/28/49/171102849.db2.gz SVSSACPBVPCFQT-ZETCQYMHSA-N 2 0 150.185 0.124 10 30 ACEERP N#C[C@H](N)CCn1ccnc1 62440002 171103084 /nfs/dbraw/zinc/10/30/84/171103084.db2.gz SVSSACPBVPCFQT-SSDOTTSWSA-N 2 0 150.185 0.124 10 30 ACEERP C#CCC[N@H+]1CCC[C@H](C[NH2+]C)C1 40600061 171120933 /nfs/dbraw/zinc/12/09/33/171120933.db2.gz TVTVXYJRFQVEJY-LLVKDONJSA-N 2 0 180.295 0.941 10 30 ACEERP C#CCC[N@H+]1CCC[C@@H](C[NH2+]C)C1 40600059 171121094 /nfs/dbraw/zinc/12/10/94/171121094.db2.gz TVTVXYJRFQVEJY-NSHDSACASA-N 2 0 180.295 0.941 10 30 ACEERP C#CCC[N@@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40750151 171135099 /nfs/dbraw/zinc/13/50/99/171135099.db2.gz HDTDMUGYCBJYJA-FGWVZKOKSA-N 2 0 178.279 0.964 10 30 ACEERP C#CC[N@@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40750097 171135525 /nfs/dbraw/zinc/13/55/25/171135525.db2.gz XLLZXYNXEGGUFR-PBINXNQUSA-N 2 0 164.252 0.574 10 30 ACEERP N#CCCC[NH+]1CCC(C[NH3+])CC1 44514303 171152017 /nfs/dbraw/zinc/15/20/17/171152017.db2.gz VGZGFGQTTRWAHR-UHFFFAOYSA-N 2 0 181.283 0.961 10 30 ACEERP N#CCCC[N@H+]1CCC[C@@H](C[NH3+])C1 44531213 171152549 /nfs/dbraw/zinc/15/25/49/171152549.db2.gz DNPHTLWBZJSVQV-JTQLQIEISA-N 2 0 181.283 0.961 10 30 ACEERP N#CCCC[N@H+]1CCC[C@H](C[NH3+])C1 44531211 171152601 /nfs/dbraw/zinc/15/26/01/171152601.db2.gz DNPHTLWBZJSVQV-SNVBAGLBSA-N 2 0 181.283 0.961 10 30 ACEERP N#CCCCC[N@H+]1CC[C@@H](C[NH3+])C1 50248954 171155658 /nfs/dbraw/zinc/15/56/58/171155658.db2.gz UPESWJRHGVAPMW-JTQLQIEISA-N 2 0 181.283 0.961 10 30 ACEERP N#CCCCC[N@H+]1CC[C@H](C[NH3+])C1 50248956 171155944 /nfs/dbraw/zinc/15/59/44/171155944.db2.gz UPESWJRHGVAPMW-SNVBAGLBSA-N 2 0 181.283 0.961 10 30 ACEERP CC#CC[N@@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 51664475 171160018 /nfs/dbraw/zinc/16/00/18/171160018.db2.gz SIQPOZGOINCKBN-FGWVZKOKSA-N 2 0 178.279 0.964 10 30 ACEERP CC#CC[NH2+]CCCC[NH+](C)C 51663733 171160265 /nfs/dbraw/zinc/16/02/65/171160265.db2.gz OXAOFQFBEHWITG-UHFFFAOYSA-N 2 0 168.284 0.941 10 30 ACEERP C#CCN1CCC[C@@H]1C[NH3+] 82631473 171172784 /nfs/dbraw/zinc/17/27/84/171172784.db2.gz MIJYJUOXVFSADM-MRVPVSSYSA-N 2 0 138.214 0.043 10 30 ACEERP CC#CCN1CCC[C@H]1C[NH3+] 82631895 171172824 /nfs/dbraw/zinc/17/28/24/171172824.db2.gz AGWBDDFBTRGTTN-VIFPVBQESA-N 2 0 152.241 0.433 10 30 ACEERP C#CCN1CCC[C@H]1C[NH3+] 82631475 171172914 /nfs/dbraw/zinc/17/29/14/171172914.db2.gz MIJYJUOXVFSADM-QMMMGPOBSA-N 2 0 138.214 0.043 10 30 ACEERP CC#CCN1CCC[C@@H]1C[NH3+] 82631894 171173334 /nfs/dbraw/zinc/17/33/34/171173334.db2.gz AGWBDDFBTRGTTN-SECBINFHSA-N 2 0 152.241 0.433 10 30 ACEERP C#CC[N@@H+]1[C@H]2CCC[C@@H]1CC([NH3+])C2 54602113 171173787 /nfs/dbraw/zinc/17/37/87/171173787.db2.gz ACKHFOZTMVWXLO-FGWVZKOKSA-N 2 0 178.279 0.964 10 30 ACEERP C=C(C[NH3+])C[C@H]([NH3+])CF 39398226 171188731 /nfs/dbraw/zinc/18/87/31/171188731.db2.gz ARHMPFDECSHDNZ-LURJTMIESA-N 2 0 132.182 0.188 10 30 ACEERP C=C(C[NH3+])C[C@@H]([NH3+])CF 39398227 171189005 /nfs/dbraw/zinc/18/90/05/171189005.db2.gz ARHMPFDECSHDNZ-ZCFIWIBFSA-N 2 0 132.182 0.188 10 30 ACEERP C#CCN1CCC[C@@H](C[NH2+]C)C1 40600088 171189570 /nfs/dbraw/zinc/18/95/70/171189570.db2.gz ZQNNRLVGZPDFGO-JTQLQIEISA-N 2 0 166.268 0.551 10 30 ACEERP C#CCN1CCC[C@H](C[NH2+]C)C1 40600090 171189669 /nfs/dbraw/zinc/18/96/69/171189669.db2.gz ZQNNRLVGZPDFGO-SNVBAGLBSA-N 2 0 166.268 0.551 10 30 ACEERP C#CC[N@H+]1CCC[C@H](C[NH3+])C1 44529454 171190314 /nfs/dbraw/zinc/19/03/14/171190314.db2.gz BGJOAINJPVNNQJ-SECBINFHSA-N 2 0 152.241 0.290 10 30 ACEERP C#CC[N@H+]1CCC[C@@H](C[NH3+])C1 44529456 171190403 /nfs/dbraw/zinc/19/04/03/171190403.db2.gz BGJOAINJPVNNQJ-VIFPVBQESA-N 2 0 152.241 0.290 10 30 ACEERP C#CCC[NH+]1CCC(C[NH3+])CC1 44513342 171190519 /nfs/dbraw/zinc/19/05/19/171190519.db2.gz BWKWLXMHWZVUCJ-UHFFFAOYSA-N 2 0 166.268 0.680 10 30 ACEERP C#CC[N@@H+]1CC[C@H]([NH3+])[C@H](C)C1 49712833 171192275 /nfs/dbraw/zinc/19/22/75/171192275.db2.gz HXOPLYLAYAVJLO-BDAKNGLRSA-N 2 0 152.241 0.289 10 30 ACEERP C#CC[N@H+]1CC[C@@H]([NH3+])C[C@H]1C 49712843 171192288 /nfs/dbraw/zinc/19/22/88/171192288.db2.gz JVWJOAZLPGRJEE-RKDXNWHRSA-N 2 0 152.241 0.431 10 30 ACEERP C#CCC[N@H+]1CC[C@@H](C[NH3+])C1 50247370 171192294 /nfs/dbraw/zinc/19/22/94/171192294.db2.gz FNIHOIGYGLOAPB-VIFPVBQESA-N 2 0 152.241 0.290 10 30 ACEERP C#CC[N@H+]1CC[C@H]([NH3+])C[C@@H]1C 49712846 171192303 /nfs/dbraw/zinc/19/23/03/171192303.db2.gz JVWJOAZLPGRJEE-IUCAKERBSA-N 2 0 152.241 0.431 10 30 ACEERP C=C(Br)CNCC[NH3+] 50523316 171192312 /nfs/dbraw/zinc/19/23/12/171192312.db2.gz IWXWLTRLXANQQC-UHFFFAOYSA-N 2 0 179.061 0.443 10 30 ACEERP C#CCN1CC[C@@H]([NH2+]C)C[C@H]1C 49712847 171192379 /nfs/dbraw/zinc/19/23/79/171192379.db2.gz GHRXJWHUQNGQSV-NXEZZACHSA-N 2 0 166.268 0.692 10 30 ACEERP C#CC[N@H+]1CC[C@H]([NH3+])C[C@H]1C 49712845 171192412 /nfs/dbraw/zinc/19/24/12/171192412.db2.gz JVWJOAZLPGRJEE-BDAKNGLRSA-N 2 0 152.241 0.431 10 30 ACEERP C#CC[N@H+]1CC[C@@H]([NH3+])C[C@@H]1C 49712844 171192435 /nfs/dbraw/zinc/19/24/35/171192435.db2.gz JVWJOAZLPGRJEE-DTWKUNHWSA-N 2 0 152.241 0.431 10 30 ACEERP C#CC[N@@H+]1CC[C@H]([NH3+])[C@@H](C)C1 49712834 171192461 /nfs/dbraw/zinc/19/24/61/171192461.db2.gz HXOPLYLAYAVJLO-IUCAKERBSA-N 2 0 152.241 0.289 10 30 ACEERP C#CCN1CC[C@H]([NH2+]C)C[C@@H]1C 49712850 171192466 /nfs/dbraw/zinc/19/24/66/171192466.db2.gz GHRXJWHUQNGQSV-UWVGGRQHSA-N 2 0 166.268 0.692 10 30 ACEERP C#CCC[N@H+]1CC[C@H](C[NH3+])C1 50247368 171192563 /nfs/dbraw/zinc/19/25/63/171192563.db2.gz FNIHOIGYGLOAPB-SECBINFHSA-N 2 0 152.241 0.290 10 30 ACEERP C#CCCN1CC[C@H]([NH3+])C1 50242856 171192623 /nfs/dbraw/zinc/19/26/23/171192623.db2.gz CFITTWXUUQTQLS-QMMMGPOBSA-N 2 0 138.214 0.043 10 30 ACEERP C#CCN1CC[C@H]([NH2+]C)[C@H](C)C1 49712835 171192659 /nfs/dbraw/zinc/19/26/59/171192659.db2.gz UEVCZIMKEFUQAW-ZJUUUORDSA-N 2 0 166.268 0.549 10 30 ACEERP C#CCN1CC[C@H]([NH2+]CC)[C@@H](C)C1 49712838 171192816 /nfs/dbraw/zinc/19/28/16/171192816.db2.gz BKLHHQGHKZHFOS-QWRGUYRKSA-N 2 0 180.295 0.940 10 30 ACEERP C#CCN1CC[C@H]([NH2+]C)C[C@H]1C 49712849 171192858 /nfs/dbraw/zinc/19/28/58/171192858.db2.gz GHRXJWHUQNGQSV-ZJUUUORDSA-N 2 0 166.268 0.692 10 30 ACEERP C#CCCN1CC[C@@H]([NH3+])C1 50242857 171192864 /nfs/dbraw/zinc/19/28/64/171192864.db2.gz CFITTWXUUQTQLS-MRVPVSSYSA-N 2 0 138.214 0.043 10 30 ACEERP C#CCN1CC[C@@H]([NH2+]CC)[C@@H](C)C1 49712837 171192879 /nfs/dbraw/zinc/19/28/79/171192879.db2.gz BKLHHQGHKZHFOS-WDEREUQCSA-N 2 0 180.295 0.940 10 30 ACEERP C#CCN1CC[C@H]([NH2+]C)[C@@H](C)C1 49712836 171192963 /nfs/dbraw/zinc/19/29/63/171192963.db2.gz UEVCZIMKEFUQAW-UWVGGRQHSA-N 2 0 166.268 0.549 10 30 ACEERP C#CCN1CC[C@@H]([NH2+]C)C[C@@H]1C 49712848 171193008 /nfs/dbraw/zinc/19/30/08/171193008.db2.gz GHRXJWHUQNGQSV-VHSXEESVSA-N 2 0 166.268 0.692 10 30 ACEERP C#CCN1CCC[C@H]1[C@@H]1CCC[NH2+]1 51359635 171193013 /nfs/dbraw/zinc/19/30/13/171193013.db2.gz BNPJWCUKTPGYJR-QWRGUYRKSA-N 2 0 178.279 0.836 10 30 ACEERP C#CCN1CCC[C@@H]1[C@@H]1CCC[NH2+]1 51359634 171193022 /nfs/dbraw/zinc/19/30/22/171193022.db2.gz BNPJWCUKTPGYJR-WDEREUQCSA-N 2 0 178.279 0.836 10 30 ACEERP C=C(Br)CNCCC[NH3+] 51355895 171193028 /nfs/dbraw/zinc/19/30/28/171193028.db2.gz ZKIXSRPRXXEHJJ-UHFFFAOYSA-N 2 0 193.088 0.833 10 30 ACEERP CC#CC[NH2+]CC1CC[NH+](C)CC1 51663656 171193499 /nfs/dbraw/zinc/19/34/99/171193499.db2.gz MGOIUHGSLXOBQU-UHFFFAOYSA-N 2 0 180.295 0.941 10 30 ACEERP CC#CC[NH+]1CCC(C[NH3+])CC1 51664480 171193923 /nfs/dbraw/zinc/19/39/23/171193923.db2.gz ATZXXKCCYANYPB-UHFFFAOYSA-N 2 0 166.268 0.680 10 30 ACEERP C=C(C[NH3+])C(=C)C[NH3+] 75518425 171195853 /nfs/dbraw/zinc/19/58/53/171195853.db2.gz COJGPNZJDKLVQJ-UHFFFAOYSA-N 2 0 112.176 0.016 10 30 ACEERP C#C[C@@H]([NH3+])CC[C@H](C)[NH3+] 6020644 171205393 /nfs/dbraw/zinc/20/53/93/171205393.db2.gz QIADQCOYEFCREQ-NKWVEPMBSA-N 2 0 126.203 0.074 10 30 in-vivo ACEERP C#C[C@@H]([NH3+])CC[C@@H](C)[NH3+] 6036451 171205424 /nfs/dbraw/zinc/20/54/24/171205424.db2.gz QIADQCOYEFCREQ-RNFRBKRXSA-N 2 0 126.203 0.074 10 30 in-vivo ACEERP C#C[C@@H]([NH3+])CC[C@@H]([NH3+])CF 34766520 171212822 /nfs/dbraw/zinc/21/28/22/171212822.db2.gz IZGRRHBQGZGDQH-RNFRBKRXSA-N 2 0 144.193 0.024 10 30 ACEERP C#CCC[N@H+]1CCC[C@H](C[NH3+])C1 84494229 171223258 /nfs/dbraw/zinc/22/32/58/171223258.db2.gz GGYRJUIDTCWGTQ-SNVBAGLBSA-N 2 0 166.268 0.680 10 30 ACEERP C#CCC[N@H+]1CCC[C@@H](C[NH3+])C1 84494230 171223563 /nfs/dbraw/zinc/22/35/63/171223563.db2.gz GGYRJUIDTCWGTQ-JTQLQIEISA-N 2 0 166.268 0.680 10 30 ACEERP C=C[C@@H](C)[NH2+][C@@H]1CCN(C)C1 157290324 344102728 /nfs/dbraw/zinc/10/27/28/344102728.db2.gz NRTPHYQHWFPJHM-RKDXNWHRSA-N 2 0 154.257 0.855 10 30 ACEERP C=C(C)C[NH2+]C1CC[NH2+]CC1 160304351 344163001 /nfs/dbraw/zinc/16/30/01/344163001.db2.gz GWMUPJWJVHOMQZ-UHFFFAOYSA-N 2 0 154.257 0.904 10 30 ACEERP C#CCCC[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 161103193 344185030 /nfs/dbraw/zinc/18/50/30/344185030.db2.gz PATVFVYKLFDZRU-QWRGUYRKSA-N 2 0 178.279 0.551 10 30 ACEERP CC(C)C(N)=[NH+]N1CCN(C)CC1 215205394 344387111 /nfs/dbraw/zinc/38/71/11/344387111.db2.gz KBEBZQRUPYCLRK-UHFFFAOYSA-N 2 0 184.287 0.162 10 30 ACEERP C#CCCN1CCC[C@@H]2C[NH2+]C[C@@H]21 221828730 344446236 /nfs/dbraw/zinc/44/62/36/344446236.db2.gz FPLXOISOKBJEMM-MNOVXSKESA-N 2 0 178.279 0.694 10 30 ACEERP C#CCCN1CCC[C@H]2C[NH2+]C[C@@H]21 221828792 344446253 /nfs/dbraw/zinc/44/62/53/344446253.db2.gz FPLXOISOKBJEMM-QWRGUYRKSA-N 2 0 178.279 0.694 10 30 ACEERP CC#CCN1CC[C@@H]([NH2+]C)[C@@H](C)C1 228815874 344569105 /nfs/dbraw/zinc/56/91/05/344569105.db2.gz GTNOAMITHYBDDW-WDEREUQCSA-N 2 0 180.295 0.940 10 30 ACEERP C=C[C@H](C)N1CCO[C@@H](C[NH3+])C1 229013262 344579388 /nfs/dbraw/zinc/57/93/88/344579388.db2.gz WUQVEMAHBFTLAT-IUCAKERBSA-N 2 0 170.256 0.220 10 30 ACEERP C#CC[C@@H](C)[N@@H+]1CCC[NH2+]CC1 229039390 344580342 /nfs/dbraw/zinc/58/03/42/344580342.db2.gz MWRBMMWVHRKYSS-SNVBAGLBSA-N 2 0 166.268 0.694 10 30 ACEERP CC#CC[N@@H+]1CC[C@H](C)[C@@H](C[NH3+])C1 229090145 344582017 /nfs/dbraw/zinc/58/20/17/344582017.db2.gz JBUPOSBTLUFPNK-QWRGUYRKSA-N 2 0 180.295 0.926 10 30 ACEERP C#C[C@@H](C)[N@@H+]1CCC[C@@H](C[NH3+])C1 229559395 344603304 /nfs/dbraw/zinc/60/33/04/344603304.db2.gz FQYLDLXIUNCQIS-ZJUUUORDSA-N 2 0 166.268 0.679 10 30 ACEERP C#C[C@H](CC)N1CC[C@H]([NH2+]C)C1 229563554 344604463 /nfs/dbraw/zinc/60/44/63/344604463.db2.gz BCBWEKVEFCGXBW-VHSXEESVSA-N 2 0 166.268 0.692 10 30 ACEERP C#C[C@H](C)[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 229562364 344604493 /nfs/dbraw/zinc/60/44/93/344604493.db2.gz DWFQLKVWECZTMW-IVZWLZJFSA-N 2 0 164.252 0.159 10 30 ACEERP C#C[C@@H](CC)N1CC[C@H]([NH2+]C)C1 229563559 344604557 /nfs/dbraw/zinc/60/45/57/344604557.db2.gz BCBWEKVEFCGXBW-UWVGGRQHSA-N 2 0 166.268 0.692 10 30 ACEERP C#C[C@@H](CC)[NH2+]C1CC([NH3+])C1 229888997 344618539 /nfs/dbraw/zinc/61/85/39/344618539.db2.gz JTHDJLKNVDIVSC-MGURRDGZSA-N 2 0 152.241 0.478 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CCC[C@H]1[NH3+] 250454151 344833966 /nfs/dbraw/zinc/83/39/66/344833966.db2.gz WFCCXUDNECVAKI-NXEZZACHSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@@H+](C)[C@@H]1CC[C@H]1C[NH3+] 250452879 344834004 /nfs/dbraw/zinc/83/40/04/344834004.db2.gz VZCVDWRBQXGCLA-DTWKUNHWSA-N 2 0 152.241 0.289 10 30 ACEERP CC#CC[N@@H+]1C[C@@H]2C[NH2+]C[C@H]2C1(C)C 250527299 344835651 /nfs/dbraw/zinc/83/56/51/344835651.db2.gz QFUWTDPXTKKELH-WDEREUQCSA-N 2 0 192.306 0.940 10 30 ACEERP CC#CC[N@@H+]1C[C@@H](C[NH3+])C[C@H]1C 250521422 344835974 /nfs/dbraw/zinc/83/59/74/344835974.db2.gz LGRKLONVJLHUPW-NXEZZACHSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1CC 251707970 344867870 /nfs/dbraw/zinc/86/78/70/344867870.db2.gz RCGVSOJHSOWZRU-GARJFASQSA-N 2 0 178.279 0.549 10 30 ACEERP C#CC[N@H+]1C[C@@H]2C[NH2+]C[C@H]2[C@@H]1CC 251707968 344868047 /nfs/dbraw/zinc/86/80/47/344868047.db2.gz RCGVSOJHSOWZRU-AXFHLTTASA-N 2 0 178.279 0.549 10 30 ACEERP CC#CC[N@@H+]1CC[C@@H]([C@H](C)[NH3+])C1 252778260 344914091 /nfs/dbraw/zinc/91/40/91/344914091.db2.gz LDJVEIHVPFUCKC-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@H+]1C[C@@H]2CCC[C@@H]([NH3+])[C@H]2C1 252873992 344917263 /nfs/dbraw/zinc/91/72/63/344917263.db2.gz UZLCGHSQTKYHHV-GARJFASQSA-N 2 0 178.279 0.679 10 30 ACEERP C#CC[N@H+]1C[C@@H]2CCC[C@H]([NH3+])[C@H]2C1 252873991 344917285 /nfs/dbraw/zinc/91/72/85/344917285.db2.gz UZLCGHSQTKYHHV-DCAQKATOSA-N 2 0 178.279 0.679 10 30 ACEERP C#CC[C@@H](C)N1CC[C@H]([NH3+])C1 252931146 344919453 /nfs/dbraw/zinc/91/94/53/344919453.db2.gz BCPYMHZZMHWUOZ-BDAKNGLRSA-N 2 0 152.241 0.431 10 30 ACEERP C#C[C@H](C)[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@H]1C 252935937 344919849 /nfs/dbraw/zinc/91/98/49/344919849.db2.gz FSSJFFKQCOABOC-ZRUFSTJUSA-N 2 0 178.279 0.548 10 30 ACEERP NC(=[NH2+])N=NC1CC[N@@H+]2CCCC[C@@H]12 252951584 344921823 /nfs/dbraw/zinc/92/18/23/344921823.db2.gz FDAFIERCTBNVNR-QMMMGPOBSA-N 2 0 195.270 0.084 10 30 ACEERP C[C@H]1CCN(CCC#N)C[C@H]1C[NH3+] 253178846 344929617 /nfs/dbraw/zinc/92/96/17/344929617.db2.gz CGFICPWPSIAODT-VHSXEESVSA-N 2 0 181.283 0.817 10 30 ACEERP C#C[C@H](C)[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 306175731 345066683 /nfs/dbraw/zinc/06/66/83/345066683.db2.gz XUELILUFXSMFOC-GARJFASQSA-N 2 0 178.279 0.549 10 30 ACEERP C#CC[N@H+]1CCCC[C@H](C[NH3+])C1 306287589 345170751 /nfs/dbraw/zinc/17/07/51/345170751.db2.gz ZPTUTBPTNWONNA-SNVBAGLBSA-N 2 0 166.268 0.680 10 30 ACEERP C#CC[N@H+]1CCCC[C@@H](C[NH3+])C1 306287588 345170754 /nfs/dbraw/zinc/17/07/54/345170754.db2.gz ZPTUTBPTNWONNA-JTQLQIEISA-N 2 0 166.268 0.680 10 30 ACEERP C#CC[N@H+]1C[C@H]2CCC[C@@]2(C[NH3+])C1 306392822 345256030 /nfs/dbraw/zinc/25/60/30/345256030.db2.gz JGVUDPHNJSGWMF-GHMZBOCLSA-N 2 0 178.279 0.680 10 30 ACEERP C#CC[N@H+]1CC[C@@](C)(C[NH3+])C1 306785846 345613357 /nfs/dbraw/zinc/61/33/57/345613357.db2.gz KAVBURXRZPEUNN-VIFPVBQESA-N 2 0 152.241 0.290 10 30 ACEERP C=C[C@H](C)[N@H+](C)C1CC([NH3+])C1 307253221 345924705 /nfs/dbraw/zinc/92/47/05/345924705.db2.gz UVHNOPHFGHZDPS-UEJVZZJDSA-N 2 0 154.257 0.982 10 30 ACEERP C#C[C@H](C)[N@H+]1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 307467266 346058371 /nfs/dbraw/zinc/05/83/71/346058371.db2.gz PFMIELJTWTVLEA-MMWGEVLESA-N 2 0 178.279 0.677 10 30 ACEERP C[N@@H+]1CC[C@@H]2CN(CC=O)C[C@H]2C1 307631592 346158993 /nfs/dbraw/zinc/15/89/93/346158993.db2.gz YOOICNCASCKENU-NXEZZACHSA-N 2 0 182.267 0.069 10 30 ACEERP C#CC[NH2+][C@@H]1C[C@@H]([NH3+])C1(C)C 405391465 346664909 /nfs/dbraw/zinc/66/49/09/346664909.db2.gz MOAFEQQFQYGAIW-HTQZYQBOSA-N 2 0 152.241 0.335 10 30 ACEERP C[NH+](C)CC#CC1CC[NH2+]CC1 307718705 352035246 /nfs/dbraw/zinc/03/52/46/352035246.db2.gz PRVKJJLNKGTFPT-UHFFFAOYSA-N 2 0 166.268 0.551 10 30 ACEERP C=CCN(C[C@@H](C)[NH3+])C1CC1 131663760 409487066 /nfs/dbraw/zinc/48/70/66/409487066.db2.gz BZWNRRHZJFIIIM-MRVPVSSYSA-N 2 0 154.257 0.984 10 30 ACEERP CC[NH+](CC)CC#CC[NH+](C)C 39387466 343211612 /nfs/dbraw/zinc/21/16/12/343211612.db2.gz BDGSVTRYLQOIPR-UHFFFAOYSA-N 2 0 168.284 0.893 10 30 ACEERP C#CC[N@@H+](C)CC1CC[NH+](C)CC1 63121402 343403036 /nfs/dbraw/zinc/40/30/36/343403036.db2.gz SKTHOWPVFKQZSK-UHFFFAOYSA-N 2 0 180.295 0.893 10 30 ACEERP CC#CC[NH+]1CCC(C[NH2+]C)CC1 63166256 343403338 /nfs/dbraw/zinc/40/33/38/343403338.db2.gz JBWMRUZMVYXDGL-UHFFFAOYSA-N 2 0 180.295 0.941 10 30 ACEERP C#CC[NH+]1CCC(C[NH2+]C)CC1 63166069 343403687 /nfs/dbraw/zinc/40/36/87/343403687.db2.gz KPIOIBXSQNEJHK-UHFFFAOYSA-N 2 0 166.268 0.551 10 30 ACEERP C#CC[NH2+]C1CCC([NH3+])CC1 68991120 343420016 /nfs/dbraw/zinc/42/00/16/343420016.db2.gz HGLXMHUXZNMEQQ-UHFFFAOYSA-N 2 0 152.241 0.479 10 30 ACEERP C#CC[N@H+]1CCC[C@H]([C@H](C)[NH3+])C1 69627050 343427431 /nfs/dbraw/zinc/42/74/31/343427431.db2.gz QXHKWGBIZYCMRU-UWVGGRQHSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@H+]1CCC[C@@H]([C@H](C)[NH3+])C1 69627047 343427572 /nfs/dbraw/zinc/42/75/72/343427572.db2.gz QXHKWGBIZYCMRU-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@H+]1CCC[C@@H]([C@@H](C)[NH3+])C1 69627048 343427669 /nfs/dbraw/zinc/42/76/69/343427669.db2.gz QXHKWGBIZYCMRU-NXEZZACHSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@H+]1CCC[C@H]([C@@H](C)[NH3+])C1 69627052 343427712 /nfs/dbraw/zinc/42/77/12/343427712.db2.gz QXHKWGBIZYCMRU-ZJUUUORDSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC(C)(C)[NH+]1CCC([NH3+])CC1 69682026 343433451 /nfs/dbraw/zinc/43/34/51/343433451.db2.gz PTUYVHGQMYQWNY-UHFFFAOYSA-N 2 0 166.268 0.821 10 30 ACEERP C#CC[N@H+]1CCCC[C@@H]1CC[NH3+] 69720993 343437087 /nfs/dbraw/zinc/43/70/87/343437087.db2.gz SWUGDXGNAVTJCF-SNVBAGLBSA-N 2 0 166.268 0.823 10 30 ACEERP C#CC[N@H+]1CCCC[C@H]1CC[NH3+] 69720996 343437176 /nfs/dbraw/zinc/43/71/76/343437176.db2.gz SWUGDXGNAVTJCF-JTQLQIEISA-N 2 0 166.268 0.823 10 30 ACEERP C#CC[N@H+]1C[C@@H](C[NH3+])CC[C@H]1C 69728929 343438092 /nfs/dbraw/zinc/43/80/92/343438092.db2.gz MQWAOZYMNSTLIO-NXEZZACHSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@H+]1C[C@H](C[NH3+])CC[C@@H]1C 69728937 343438541 /nfs/dbraw/zinc/43/85/41/343438541.db2.gz MQWAOZYMNSTLIO-UWVGGRQHSA-N 2 0 166.268 0.679 10 30 ACEERP C#CCC[NH2+]C1CC[NH2+]CC1 69768421 343440880 /nfs/dbraw/zinc/44/08/80/343440880.db2.gz NAORHSNBTOCKHE-UHFFFAOYSA-N 2 0 152.241 0.351 10 30 ACEERP C=CCCC[NH2+]CCC[NH3+] 70592233 343499001 /nfs/dbraw/zinc/49/90/01/343499001.db2.gz MWIWATHYPJVCFH-UHFFFAOYSA-N 2 0 142.246 0.891 10 30 ACEERP C=CC[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 88287706 343669727 /nfs/dbraw/zinc/66/97/27/343669727.db2.gz CIYDUCQVCJHTDY-RKDXNWHRSA-N 2 0 152.241 0.324 10 30 ACEERP C=CC[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 88287709 343669967 /nfs/dbraw/zinc/66/99/67/343669967.db2.gz CIYDUCQVCJHTDY-IUCAKERBSA-N 2 0 152.241 0.324 10 30 ACEERP C=C[C@H](C[NH3+])C/C=C/C[NH3+] 104596217 343733476 /nfs/dbraw/zinc/73/34/76/343733476.db2.gz MVKVDSWBFNBJTA-RTMURIBGSA-N 2 0 140.230 0.652 10 30 ACEERP C=C[C@@H](C[NH3+])C/C=C/C[NH3+] 104596222 343733501 /nfs/dbraw/zinc/73/35/01/343733501.db2.gz MVKVDSWBFNBJTA-MPJRPATESA-N 2 0 140.230 0.652 10 30 ACEERP C#CC[N@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126908549 343799518 /nfs/dbraw/zinc/79/95/18/343799518.db2.gz FAPFNOSJWDGFES-DTWKUNHWSA-N 2 0 152.241 0.289 10 30 ACEERP N#C[C@H](N)Cn1cnc2c1CCCC2 126919918 343800419 /nfs/dbraw/zinc/80/04/19/343800419.db2.gz UYOCNZMTJUYSAQ-QMMMGPOBSA-N 2 0 190.250 0.613 10 30 ACEERP CC#CC[N@@H+]1C[C@@H](C[NH3+])C[C@@H]1C 126985354 343801921 /nfs/dbraw/zinc/80/19/21/343801921.db2.gz LGRKLONVJLHUPW-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C=CCC[NH2+][C@@H](C)CC[NH3+] 129013620 343842486 /nfs/dbraw/zinc/84/24/86/343842486.db2.gz SYOSOYIXXBMQIZ-QMMMGPOBSA-N 2 0 142.246 0.889 10 30 ACEERP C=CCC[NH2+][C@H](C)CC[NH3+] 129013880 343842628 /nfs/dbraw/zinc/84/26/28/343842628.db2.gz SYOSOYIXXBMQIZ-MRVPVSSYSA-N 2 0 142.246 0.889 10 30 ACEERP C#CC[N@@H+](C)CC(C)=C1C[NH2+]C1 129779797 343856896 /nfs/dbraw/zinc/85/68/96/343856896.db2.gz JUYPAVWXZFTKQI-UHFFFAOYSA-N 2 0 164.252 0.471 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CC12CC[NH2+]CC2 130281038 343865407 /nfs/dbraw/zinc/86/54/07/343865407.db2.gz XFLDIGSOBQHFNE-LLVKDONJSA-N 2 0 192.306 0.941 10 30 ACEERP C#CC[N@@H+](C)C[C@@H]1CC12CC[NH2+]CC2 130280819 343865862 /nfs/dbraw/zinc/86/58/62/343865862.db2.gz XFLDIGSOBQHFNE-NSHDSACASA-N 2 0 192.306 0.941 10 30 ACEERP C#CC[N@@H+](C)C[C@H]1CCC[C@@H]1[NH3+] 130299421 343866202 /nfs/dbraw/zinc/86/62/02/343866202.db2.gz WFCCXUDNECVAKI-ZJUUUORDSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[N@@H+](C)C[C@@H]1CCC[C@@H]1[NH3+] 130299204 343866310 /nfs/dbraw/zinc/86/63/10/343866310.db2.gz WFCCXUDNECVAKI-UWVGGRQHSA-N 2 0 166.268 0.679 10 30 ACEERP C#CCN(C)CC(C)(C)[NH3+] 130340117 343866697 /nfs/dbraw/zinc/86/66/97/343866697.db2.gz WYSVHNRJIVORIQ-UHFFFAOYSA-N 2 0 140.230 0.289 10 30 ACEERP C#CCN(C)C[C@]1(C)CCC[NH2+]C1 130342712 343866853 /nfs/dbraw/zinc/86/68/53/343866853.db2.gz BUJORWKFYAQUPH-LLVKDONJSA-N 2 0 180.295 0.941 10 30 ACEERP C#CCN(C)CC1([NH3+])CC1 130325543 343866969 /nfs/dbraw/zinc/86/69/69/343866969.db2.gz KHHFVXFEBNNDAH-UHFFFAOYSA-N 2 0 138.214 0.043 10 30 ACEERP C#CCN(C)CC1([NH3+])CCOCC1 130331047 343866977 /nfs/dbraw/zinc/86/69/77/343866977.db2.gz HNNGCEPAZKWUGE-UHFFFAOYSA-N 2 0 182.267 0.059 10 30 ACEERP C#CCN(C)C[C@@H]1CCC[NH2+]C1 130323990 343866996 /nfs/dbraw/zinc/86/69/96/343866996.db2.gz ALOILZOXBAZEOZ-SNVBAGLBSA-N 2 0 166.268 0.551 10 30 ACEERP C#CCN(C)C[C@@]1(C)CCC[NH2+]C1 130342532 343867027 /nfs/dbraw/zinc/86/70/27/343867027.db2.gz BUJORWKFYAQUPH-NSHDSACASA-N 2 0 180.295 0.941 10 30 ACEERP C#CC[N@@H+](C)[C@H]1CC[C@@H]1C[NH3+] 130874354 343877030 /nfs/dbraw/zinc/87/70/30/343877030.db2.gz VZCVDWRBQXGCLA-BDAKNGLRSA-N 2 0 152.241 0.289 10 30 ACEERP C#CC[N@@H+](C)[C@@H]1CC[C@@H]1C[NH3+] 130874156 343877264 /nfs/dbraw/zinc/87/72/64/343877264.db2.gz VZCVDWRBQXGCLA-RKDXNWHRSA-N 2 0 152.241 0.289 10 30 ACEERP CC#CCn1cncc1C1C[NH2+]C1 131494625 343885694 /nfs/dbraw/zinc/88/56/94/343885694.db2.gz BVPBVIOLXBRSTD-UHFFFAOYSA-N 2 0 175.235 0.593 10 30 ACEERP CC#CCn1cncc1[C@H]1CC[NH2+]C1 131493086 343885799 /nfs/dbraw/zinc/88/57/99/343885799.db2.gz ZNIBDUIBZHXZFB-JTQLQIEISA-N 2 0 189.262 0.983 10 30 ACEERP C=CC[N@@H+](C)CC[C@@H](C)[NH3+] 131458722 343885915 /nfs/dbraw/zinc/88/59/15/343885915.db2.gz GUORTYQDVUAJHN-MRVPVSSYSA-N 2 0 142.246 0.842 10 30 ACEERP C=CC[N@@H+](C)CC[C@H](C)[NH3+] 131458527 343885957 /nfs/dbraw/zinc/88/59/57/343885957.db2.gz GUORTYQDVUAJHN-QMMMGPOBSA-N 2 0 142.246 0.842 10 30 ACEERP C#C[C@H](C)[NH+]1CCC([NH3+])CC1 135173149 343956585 /nfs/dbraw/zinc/95/65/85/343956585.db2.gz IEFQIFCVTQFOHY-QMMMGPOBSA-N 2 0 152.241 0.431 10 30 ACEERP C#C[C@H](C)[NH+]1CCC(C[NH3+])CC1 135173308 343956715 /nfs/dbraw/zinc/95/67/15/343956715.db2.gz WABVLXGGVBSIIZ-VIFPVBQESA-N 2 0 166.268 0.679 10 30 ACEERP C#C[C@@H](C)[NH+]1CCC([NH3+])CC1 135173171 343956821 /nfs/dbraw/zinc/95/68/21/343956821.db2.gz IEFQIFCVTQFOHY-MRVPVSSYSA-N 2 0 152.241 0.431 10 30 ACEERP C=C(C[NH3+])C[NH+]1CCCC1 143326625 344018286 /nfs/dbraw/zinc/01/82/86/344018286.db2.gz SFLULQQLEMVERK-UHFFFAOYSA-N 2 0 140.230 0.597 10 30 ACEERP C=C(C)[C@@H]([NH3+])C[C@H]1C[N@@H+](C)CCN1C 149430910 344065762 /nfs/dbraw/zinc/06/57/62/344065762.db2.gz PXMKRVOGFGPIRE-QWRGUYRKSA-N 2 0 197.326 0.526 10 30 ACEERP C=C(C)[C@H]([NH3+])C[C@@H]1C[N@@H+](C)CCN1C 149430323 344065791 /nfs/dbraw/zinc/06/57/91/344065791.db2.gz PXMKRVOGFGPIRE-GHMZBOCLSA-N 2 0 197.326 0.526 10 30 ACEERP C=C(C)[C@@H]([NH3+])C[C@@H]1C[N@@H+](C)CCN1C 149430521 344065809 /nfs/dbraw/zinc/06/58/09/344065809.db2.gz PXMKRVOGFGPIRE-MNOVXSKESA-N 2 0 197.326 0.526 10 30 ACEERP C=C(C)[C@H]([NH3+])C[C@H]1C[N@@H+](C)CCN1C 149430708 344066242 /nfs/dbraw/zinc/06/62/42/344066242.db2.gz PXMKRVOGFGPIRE-WDEREUQCSA-N 2 0 197.326 0.526 10 30 ACEERP C=C[C@H](C)[NH2+][C@@H]1CCN(C)C1 157290181 344102700 /nfs/dbraw/zinc/10/27/00/344102700.db2.gz NRTPHYQHWFPJHM-DTWKUNHWSA-N 2 0 154.257 0.855 10 30 ACEERP C#CCN[C@]1(C[NH3+])CC[N@H+](C)[C@H](C)C1 156377321 344084576 /nfs/dbraw/zinc/08/45/76/344084576.db2.gz FMVQVHUCGNXDOB-GHMZBOCLSA-N 2 0 195.310 0.021 10 30 ACEERP C#CCN[C@]1(C[NH3+])CC[N@H+](C)[C@@H](C)C1 156377438 344084624 /nfs/dbraw/zinc/08/46/24/344084624.db2.gz FMVQVHUCGNXDOB-WDEREUQCSA-N 2 0 195.310 0.021 10 30 ACEERP C#CCN[C@@]1(C[NH3+])CC[N@H+](C)[C@@H](C)C1 156377195 344084667 /nfs/dbraw/zinc/08/46/67/344084667.db2.gz FMVQVHUCGNXDOB-QWRGUYRKSA-N 2 0 195.310 0.021 10 30 ACEERP C#CCN[C@@]1(C[NH3+])CC[N@H+](C)[C@H](C)C1 156377079 344084768 /nfs/dbraw/zinc/08/47/68/344084768.db2.gz FMVQVHUCGNXDOB-MNOVXSKESA-N 2 0 195.310 0.021 10 30 ACEERP C#CC[N@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 156913097 344096926 /nfs/dbraw/zinc/09/69/26/344096926.db2.gz WIZHVCGDMIZPCK-RKDXNWHRSA-N 2 0 152.241 0.289 10 30 ACEERP C#CC[N@H+]1CC[C@@H]([C@H](C)[NH3+])C1 156912945 344096960 /nfs/dbraw/zinc/09/69/60/344096960.db2.gz WIZHVCGDMIZPCK-DTWKUNHWSA-N 2 0 152.241 0.289 10 30 ACEERP C#CC[N@H+]1CC[C@H]([C@H](C)[NH3+])C1 156913232 344097834 /nfs/dbraw/zinc/09/78/34/344097834.db2.gz WIZHVCGDMIZPCK-IUCAKERBSA-N 2 0 152.241 0.289 10 30 ACEERP C#CC[N@H+]1CC[C@H]([C@@H](C)[NH3+])C1 156913372 344097922 /nfs/dbraw/zinc/09/79/22/344097922.db2.gz WIZHVCGDMIZPCK-BDAKNGLRSA-N 2 0 152.241 0.289 10 30 ACEERP C=C[C@@H](C)[NH2+][C@H]1CCN(C)C1 157290615 344102409 /nfs/dbraw/zinc/10/24/09/344102409.db2.gz NRTPHYQHWFPJHM-BDAKNGLRSA-N 2 0 154.257 0.855 10 30 ACEERP C=C[C@H](C)[NH2+][C@H]1CCN(C)C1 157290466 344102470 /nfs/dbraw/zinc/10/24/70/344102470.db2.gz NRTPHYQHWFPJHM-IUCAKERBSA-N 2 0 154.257 0.855 10 30 ACEERP C#CCC[N@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 157392689 344104945 /nfs/dbraw/zinc/10/49/45/344104945.db2.gz VQJAMQWERVFXEA-NXEZZACHSA-N 2 0 166.268 0.679 10 30 ACEERP CC#CC[N@@H+]1CC[C@@H]([C@@H](C)[NH3+])C1 157390620 344105049 /nfs/dbraw/zinc/10/50/49/344105049.db2.gz LDJVEIHVPFUCKC-NXEZZACHSA-N 2 0 166.268 0.679 10 30 ACEERP CC#CC[N@@H+]1CC[C@H]([C@@H](C)[NH3+])C1 157390466 344105163 /nfs/dbraw/zinc/10/51/63/344105163.db2.gz LDJVEIHVPFUCKC-ZJUUUORDSA-N 2 0 166.268 0.679 10 30 ACEERP C#CCC[N@H+]1CC[C@@H]([C@H](C)[NH3+])C1 157392533 344105188 /nfs/dbraw/zinc/10/51/88/344105188.db2.gz VQJAMQWERVFXEA-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C#CCC[N@H+]1CC[C@H]([C@H](C)[NH3+])C1 157392837 344105346 /nfs/dbraw/zinc/10/53/46/344105346.db2.gz VQJAMQWERVFXEA-UWVGGRQHSA-N 2 0 166.268 0.679 10 30 ACEERP C#CC[NH2+][C@@H]1CCC[NH2+]CC1 157399941 344105419 /nfs/dbraw/zinc/10/54/19/344105419.db2.gz QTYFVXAWAJKKLK-SECBINFHSA-N 2 0 152.241 0.351 10 30 ACEERP C#CCC[N@H+]1CC[C@H]([C@@H](C)[NH3+])C1 157392987 344105446 /nfs/dbraw/zinc/10/54/46/344105446.db2.gz VQJAMQWERVFXEA-ZJUUUORDSA-N 2 0 166.268 0.679 10 30 ACEERP C=CC[NH2+][C@H]1CCC[NH2+]CC1 157400385 344105491 /nfs/dbraw/zinc/10/54/91/344105491.db2.gz LVUGITGBORTJRI-VIFPVBQESA-N 2 0 154.257 0.904 10 30 ACEERP C#CC[NH2+][C@H]1CCC[NH2+]CC1 157400086 344105496 /nfs/dbraw/zinc/10/54/96/344105496.db2.gz QTYFVXAWAJKKLK-VIFPVBQESA-N 2 0 152.241 0.351 10 30 ACEERP C=CC[NH2+][C@@H]1CCC[NH2+]CC1 157400223 344105814 /nfs/dbraw/zinc/10/58/14/344105814.db2.gz LVUGITGBORTJRI-SECBINFHSA-N 2 0 154.257 0.904 10 30 ACEERP C#C[C@@H]([NH3+])C1C[C@@H]2CC[C@H](C1)[N@@H+]2C 160425577 344165827 /nfs/dbraw/zinc/16/58/27/344165827.db2.gz OIOQEDXDUFZOCH-HUAZRZQGSA-N 2 0 178.279 0.820 10 30 ACEERP C#CCCC[N@@H+]1CCC[NH2+]CC1 160974256 344182269 /nfs/dbraw/zinc/18/22/69/344182269.db2.gz CLYYLVVEIUQCLY-UHFFFAOYSA-N 2 0 166.268 0.695 10 30 ACEERP C#CCCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 161102945 344185227 /nfs/dbraw/zinc/18/52/27/344185227.db2.gz PATVFVYKLFDZRU-PHIMTYICSA-N 2 0 178.279 0.551 10 30 ACEERP C#CCCC[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 161103064 344185290 /nfs/dbraw/zinc/18/52/90/344185290.db2.gz PATVFVYKLFDZRU-GHMZBOCLSA-N 2 0 178.279 0.551 10 30 ACEERP CC#CCC[NH+]1CCC([NH3+])CC1 161428141 344191052 /nfs/dbraw/zinc/19/10/52/344191052.db2.gz ZGIWUFHQVGHVOO-UHFFFAOYSA-N 2 0 166.268 0.823 10 30 ACEERP C#CC[N@@H+]1C[C@H]2[C@@H]([NH3+])CCC[C@H]2C1 163668425 344226611 /nfs/dbraw/zinc/22/66/11/344226611.db2.gz UZLCGHSQTKYHHV-AXFHLTTASA-N 2 0 178.279 0.679 10 30 ACEERP C#C[C@H](C)[NH2+][C@H]1CCC[C@H]([NH3+])C1 166354548 344280256 /nfs/dbraw/zinc/28/02/56/344280256.db2.gz IVDXDOHZGWVCFV-GUBZILKMSA-N 2 0 166.268 0.868 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H]1CCC[C@H]([NH3+])C1 166354332 344280277 /nfs/dbraw/zinc/28/02/77/344280277.db2.gz IVDXDOHZGWVCFV-LPEHRKFASA-N 2 0 166.268 0.868 10 30 ACEERP [NH3+]CC#Cc1cccc2nccn12 166457717 344282197 /nfs/dbraw/zinc/28/21/97/344282197.db2.gz OMFVMJOYFVFKTF-UHFFFAOYSA-N 2 0 171.203 0.645 10 30 ACEERP C#C[C@H](C)[NH2+][C@H]1CC[C@H]([NH3+])C1 166459478 344282559 /nfs/dbraw/zinc/28/25/59/344282559.db2.gz ISBIAHWBXSXJQL-CIUDSAMLSA-N 2 0 152.241 0.478 10 30 ACEERP C#C[C@@H](C)[NH2+]C1CCC([NH3+])CC1 166465986 344282421 /nfs/dbraw/zinc/28/24/21/344282421.db2.gz ACBDMXSWFPDSOQ-XNWIYYODSA-N 2 0 166.268 0.868 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H]1CC[C@H]([NH3+])C1 166459253 344282444 /nfs/dbraw/zinc/28/24/44/344282444.db2.gz ISBIAHWBXSXJQL-XHNCKOQMSA-N 2 0 152.241 0.478 10 30 ACEERP C#C[C@H](C)[NH2+]C1CCC([NH3+])CC1 166465878 344282472 /nfs/dbraw/zinc/28/24/72/344282472.db2.gz ACBDMXSWFPDSOQ-IDKOKCKLSA-N 2 0 166.268 0.868 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H]1CCC[NH2+]CC1 166505837 344283430 /nfs/dbraw/zinc/28/34/30/344283430.db2.gz SMRYHLLVDIUXLI-VHSXEESVSA-N 2 0 166.268 0.740 10 30 ACEERP C#C[C@@H](C)[NH2+][C@@H]1CCC[NH2+]CC1 166505952 344283575 /nfs/dbraw/zinc/28/35/75/344283575.db2.gz SMRYHLLVDIUXLI-NXEZZACHSA-N 2 0 166.268 0.740 10 30 ACEERP C#C[C@@H](C)[NH2+][C@H]1CCC[NH2+]CC1 166506176 344283634 /nfs/dbraw/zinc/28/36/34/344283634.db2.gz SMRYHLLVDIUXLI-ZJUUUORDSA-N 2 0 166.268 0.740 10 30 ACEERP C#C[C@H](C)[NH2+][C@H]1CCC[NH2+]CC1 166506065 344283779 /nfs/dbraw/zinc/28/37/79/344283779.db2.gz SMRYHLLVDIUXLI-UWVGGRQHSA-N 2 0 166.268 0.740 10 30 ACEERP C#C[C@@H](C)[NH2+]C1CC([NH3+])C1 166524052 344283852 /nfs/dbraw/zinc/28/38/52/344283852.db2.gz AQZLTKRGFJLUAJ-JECWYVHBSA-N 2 0 138.214 0.087 10 30 ACEERP C#C[C@H](C)[NH2+]C1CC([NH3+])C1 166523927 344284126 /nfs/dbraw/zinc/28/41/26/344284126.db2.gz AQZLTKRGFJLUAJ-KKMMWDRVSA-N 2 0 138.214 0.087 10 30 ACEERP C#C[C@H](C)N1CCC([NH2+]C)CC1 166851306 344290697 /nfs/dbraw/zinc/29/06/97/344290697.db2.gz FFQKJGSHFCMWDT-VIFPVBQESA-N 2 0 166.268 0.692 10 30 ACEERP C#C[C@H](C)N1CC[C@H]([NH2+]C)[C@H](C)C1 166854027 344290864 /nfs/dbraw/zinc/29/08/64/344290864.db2.gz JGWFKJNYKFCENR-VWYCJHECSA-N 2 0 180.295 0.938 10 30 ACEERP C#C[C@@H](C)N1CCC([NH2+]C)CC1 166851420 344290936 /nfs/dbraw/zinc/29/09/36/344290936.db2.gz FFQKJGSHFCMWDT-SECBINFHSA-N 2 0 166.268 0.692 10 30 ACEERP C=C(C)C[NH2+]C1CC([NH3+])C1 167484292 344306478 /nfs/dbraw/zinc/30/64/78/344306478.db2.gz ADMNZFATJZUIFJ-UHFFFAOYSA-N 2 0 140.230 0.642 10 30 ACEERP C#CC[N@H+]1CC[C@@H](C)[C@@H](C[NH3+])C1 167652505 344310283 /nfs/dbraw/zinc/31/02/83/344310283.db2.gz XQAIHUQTTPRMQN-ZJUUUORDSA-N 2 0 166.268 0.536 10 30 ACEERP C#CC[N@H+]1CC[C@H](C)[C@@H](C[NH3+])C1 167652611 344310466 /nfs/dbraw/zinc/31/04/66/344310466.db2.gz XQAIHUQTTPRMQN-UWVGGRQHSA-N 2 0 166.268 0.536 10 30 ACEERP CC#CC[NH2+][C@H]1CCC[C@H]([NH3+])C1 167683233 344310991 /nfs/dbraw/zinc/31/09/91/344310991.db2.gz GUNUVGQGMAIRIT-UWVGGRQHSA-N 2 0 166.268 0.869 10 30 ACEERP CC#CC[NH2+][C@@H]1CCC[C@H]([NH3+])C1 167683121 344311063 /nfs/dbraw/zinc/31/10/63/344311063.db2.gz GUNUVGQGMAIRIT-VHSXEESVSA-N 2 0 166.268 0.869 10 30 ACEERP CC#CC[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 167683336 344311146 /nfs/dbraw/zinc/31/11/46/344311146.db2.gz GUNUVGQGMAIRIT-NXEZZACHSA-N 2 0 166.268 0.869 10 30 ACEERP CC#CC[N@@H+]1CC[C@H](C)[C@H](C[NH3+])C1 167670085 344311186 /nfs/dbraw/zinc/31/11/86/344311186.db2.gz JBUPOSBTLUFPNK-WDEREUQCSA-N 2 0 180.295 0.926 10 30 ACEERP CC#CC[N@@H+]1CC[C@@H](C)[C@H](C[NH3+])C1 167670193 344311191 /nfs/dbraw/zinc/31/11/91/344311191.db2.gz JBUPOSBTLUFPNK-GHMZBOCLSA-N 2 0 180.295 0.926 10 30 ACEERP CC#CC[NH2+][C@H]1CCC[C@@H]([NH3+])C1 167683445 344311199 /nfs/dbraw/zinc/31/11/99/344311199.db2.gz GUNUVGQGMAIRIT-ZJUUUORDSA-N 2 0 166.268 0.869 10 30 ACEERP CC#CC[NH2+][C@@H]1CCC[C@@H]1C[NH3+] 167689332 344311549 /nfs/dbraw/zinc/31/15/49/344311549.db2.gz TVULIQRGUQSHMJ-NXEZZACHSA-N 2 0 166.268 0.727 10 30 ACEERP CC#CC[NH2+][C@H]1CCC[C@@H]1C[NH3+] 167689445 344311638 /nfs/dbraw/zinc/31/16/38/344311638.db2.gz TVULIQRGUQSHMJ-ZJUUUORDSA-N 2 0 166.268 0.727 10 30 ACEERP CC#CC[NH2+][C@H]1CCC[C@H]1C[NH3+] 167689637 344311666 /nfs/dbraw/zinc/31/16/66/344311666.db2.gz TVULIQRGUQSHMJ-UWVGGRQHSA-N 2 0 166.268 0.727 10 30 ACEERP CC#CC[NH2+][C@@H]1CCC[C@H]1C[NH3+] 167689531 344311683 /nfs/dbraw/zinc/31/16/83/344311683.db2.gz TVULIQRGUQSHMJ-VHSXEESVSA-N 2 0 166.268 0.727 10 30 ACEERP CC#CC[NH2+][C@H]1CC[C@@H]([NH3+])C1 167705681 344312036 /nfs/dbraw/zinc/31/20/36/344312036.db2.gz NKOPVFNBEGRYRK-BDAKNGLRSA-N 2 0 152.241 0.479 10 30 ACEERP CC#CC[NH2+][C@H]1CC[C@H]([NH3+])C1 167705466 344312165 /nfs/dbraw/zinc/31/21/65/344312165.db2.gz NKOPVFNBEGRYRK-IUCAKERBSA-N 2 0 152.241 0.479 10 30 ACEERP CC#CC[NH2+][C@@H]1CC[C@@H]([NH3+])C1 167705567 344312211 /nfs/dbraw/zinc/31/22/11/344312211.db2.gz NKOPVFNBEGRYRK-RKDXNWHRSA-N 2 0 152.241 0.479 10 30 ACEERP CC#CC[NH2+][C@@H]1CC[C@H]([NH3+])C1 167705359 344312231 /nfs/dbraw/zinc/31/22/31/344312231.db2.gz NKOPVFNBEGRYRK-DTWKUNHWSA-N 2 0 152.241 0.479 10 30 ACEERP CC#CC[NH2+]C1CCC([NH3+])CC1 167715319 344312587 /nfs/dbraw/zinc/31/25/87/344312587.db2.gz JKBCPLZAVFKUSU-UHFFFAOYSA-N 2 0 166.268 0.869 10 30 ACEERP CC#CC[N@@H+]1CC[C@@H]([NH3+])C[C@@H]1C 168981067 344341455 /nfs/dbraw/zinc/34/14/55/344341455.db2.gz GFTLIDHGVBAQDF-VHSXEESVSA-N 2 0 166.268 0.821 10 30 ACEERP CC#CC[N@@H+]1CC[C@H]([NH3+])C[C@@H]1C 168980974 344341521 /nfs/dbraw/zinc/34/15/21/344341521.db2.gz GFTLIDHGVBAQDF-UWVGGRQHSA-N 2 0 166.268 0.821 10 30 ACEERP CN1CCN([NH+]=C(N)C(C)(C)C)CC1 215218310 344387037 /nfs/dbraw/zinc/38/70/37/344387037.db2.gz MBGQZTHAEXUKTK-UHFFFAOYSA-N 2 0 198.314 0.552 10 30 ACEERP CCCC(N)=[NH+]N1CCN(C)CC1 215212076 344387361 /nfs/dbraw/zinc/38/73/61/344387361.db2.gz CEMSZMDPXJDBGX-UHFFFAOYSA-N 2 0 184.287 0.306 10 30 ACEERP CC[C@H]1CCCN(C(=[NH2+])NC(N)=[NH2+])C1 215532108 344389486 /nfs/dbraw/zinc/38/94/86/344389486.db2.gz KCPUCARRKCZWLB-ZETCQYMHSA-N 2 0 197.286 0.317 10 30 ACEERP C[C@H]1CCC[C@H](C)N1C(=[NH2+])NC(N)=[NH2+] 215536213 344389545 /nfs/dbraw/zinc/38/95/45/344389545.db2.gz QMBSSMAFTXOIJT-BQBZGAKWSA-N 2 0 197.286 0.457 10 30 ACEERP CCN(C(=[NH2+])NC(N)=[NH2+])C1CCCC1 215533926 344389558 /nfs/dbraw/zinc/38/95/58/344389558.db2.gz AJKRDMFVCGBMAP-UHFFFAOYSA-N 2 0 197.286 0.459 10 30 ACEERP C[C@@H]1CCC[C@@H](C)N1C(=[NH2+])NC(N)=[NH2+] 215536263 344389639 /nfs/dbraw/zinc/38/96/39/344389639.db2.gz QMBSSMAFTXOIJT-RNFRBKRXSA-N 2 0 197.286 0.457 10 30 ACEERP CC[C@@H]1CCCN(C(=[NH2+])NC(N)=[NH2+])C1 215532149 344389767 /nfs/dbraw/zinc/38/97/67/344389767.db2.gz KCPUCARRKCZWLB-SSDOTTSWSA-N 2 0 197.286 0.317 10 30 ACEERP CC(C)[C@H](C)N(C)C(=[NH2+])NC(N)=[NH2+] 215539790 344390048 /nfs/dbraw/zinc/39/00/48/344390048.db2.gz YWLMCYPQHHLXRT-LURJTMIESA-N 2 0 185.275 0.171 10 30 ACEERP CN(C(=[NH2+])NC(N)=[NH2+])C1CCCC1 215536688 344389956 /nfs/dbraw/zinc/38/99/56/344389956.db2.gz VOPWWFDTTWIGPK-UHFFFAOYSA-N 2 0 183.259 0.069 10 30 ACEERP C[C@@H](N(C)C(=[NH2+])NC(N)=[NH2+])C(C)(C)C 215539169 344389968 /nfs/dbraw/zinc/38/99/68/344389968.db2.gz CKZXRVWWJQFKOV-ZCFIWIBFSA-N 2 0 199.302 0.561 10 30 ACEERP C[C@H]1CCCN(C(=[NH2+])NC(N)=[NH2+])[C@H]1C 215551258 344390075 /nfs/dbraw/zinc/39/00/75/344390075.db2.gz XHJPWDGTLAUCHP-BQBZGAKWSA-N 2 0 197.286 0.315 10 30 ACEERP C[C@H]1CCCN(C(=[NH2+])NC(N)=[NH2+])[C@@H]1C 215551346 344390085 /nfs/dbraw/zinc/39/00/85/344390085.db2.gz XHJPWDGTLAUCHP-NKWVEPMBSA-N 2 0 197.286 0.315 10 30 ACEERP CC(C)[C@@H](C)N(C)C(=[NH2+])NC(N)=[NH2+] 215539839 344390096 /nfs/dbraw/zinc/39/00/96/344390096.db2.gz YWLMCYPQHHLXRT-ZCFIWIBFSA-N 2 0 185.275 0.171 10 30 ACEERP CCC1CCN(C(=[NH2+])NC(N)=[NH2+])CC1 215543195 344390215 /nfs/dbraw/zinc/39/02/15/344390215.db2.gz ORFZGWZBVRXYPF-UHFFFAOYSA-N 2 0 197.286 0.317 10 30 ACEERP C[C@H]1[C@H](C)CCCN1C(=[NH2+])NC(N)=[NH2+] 215551304 344390219 /nfs/dbraw/zinc/39/02/19/344390219.db2.gz XHJPWDGTLAUCHP-RQJHMYQMSA-N 2 0 197.286 0.315 10 30 ACEERP CC[C@H]1CCCN1C(=[NH2+])NC(N)=[NH2+] 215541480 344390225 /nfs/dbraw/zinc/39/02/25/344390225.db2.gz MVLUVRYPIKMNGL-LURJTMIESA-N 2 0 183.259 0.069 10 30 ACEERP C[C@H](N(C)C(=[NH2+])NC(N)=[NH2+])C(C)(C)C 215539123 344390229 /nfs/dbraw/zinc/39/02/29/344390229.db2.gz CKZXRVWWJQFKOV-LURJTMIESA-N 2 0 199.302 0.561 10 30 ACEERP C[C@@H]1CCCN(C(=[NH2+])NC(N)=[NH2+])[C@@H]1C 215551395 344390274 /nfs/dbraw/zinc/39/02/74/344390274.db2.gz XHJPWDGTLAUCHP-RNFRBKRXSA-N 2 0 197.286 0.315 10 30 ACEERP CC[C@@H]1CCCN1C(=[NH2+])NC(N)=[NH2+] 215541527 344390290 /nfs/dbraw/zinc/39/02/90/344390290.db2.gz MVLUVRYPIKMNGL-ZCFIWIBFSA-N 2 0 183.259 0.069 10 30 ACEERP CC1(C)CCCN1C(=[NH2+])NC(N)=[NH2+] 215768298 344391946 /nfs/dbraw/zinc/39/19/46/344391946.db2.gz LPAIXWUMKYYKHQ-UHFFFAOYSA-N 2 0 183.259 0.069 10 30 ACEERP C[C@H](NC(=[NH2+])NC(N)=[NH2+])C1CCCC1 215814043 344392544 /nfs/dbraw/zinc/39/25/44/344392544.db2.gz OLOMNZOOPTYWML-LURJTMIESA-N 2 0 197.286 0.153 10 30 ACEERP CC1(C)CCCN(C(=[NH2+])NC(N)=[NH2+])C1 215790516 344392603 /nfs/dbraw/zinc/39/26/03/344392603.db2.gz BMJCCLIZZBHMRQ-UHFFFAOYSA-N 2 0 197.286 0.317 10 30 ACEERP CC1(C)CCC[C@@H]1NC(=[NH2+])NC(N)=[NH2+] 215791244 344392813 /nfs/dbraw/zinc/39/28/13/344392813.db2.gz VTXFDYTYLQYXHZ-LURJTMIESA-N 2 0 197.286 0.153 10 30 ACEERP CC1(C)CCC[C@H]1NC(=[NH2+])NC(N)=[NH2+] 215791286 344392851 /nfs/dbraw/zinc/39/28/51/344392851.db2.gz VTXFDYTYLQYXHZ-ZCFIWIBFSA-N 2 0 197.286 0.153 10 30 ACEERP C[C@@H]1CCCCCN1C(=[NH2+])NC(N)=[NH2+] 215837796 344393141 /nfs/dbraw/zinc/39/31/41/344393141.db2.gz QDWYCRBDBXVPAB-SSDOTTSWSA-N 2 0 197.286 0.459 10 30 ACEERP C[C@H]1CCCCCN1C(=[NH2+])NC(N)=[NH2+] 215837754 344393299 /nfs/dbraw/zinc/39/32/99/344393299.db2.gz QDWYCRBDBXVPAB-ZETCQYMHSA-N 2 0 197.286 0.459 10 30 ACEERP CC[C@H](C)[C@H](C)NC(=[NH2+])NC(N)=[NH2+] 215879517 344393489 /nfs/dbraw/zinc/39/34/89/344393489.db2.gz HWZXYXAPARLFKI-WDSKDSINSA-N 2 0 185.275 0.009 10 30 ACEERP CC[C@@H](C)[C@H](C)NC(=[NH2+])NC(N)=[NH2+] 215879475 344393543 /nfs/dbraw/zinc/39/35/43/344393543.db2.gz HWZXYXAPARLFKI-RITPCOANSA-N 2 0 185.275 0.009 10 30 ACEERP CC[C@H](C)[C@@H](C)NC(=[NH2+])NC(N)=[NH2+] 215879428 344393614 /nfs/dbraw/zinc/39/36/14/344393614.db2.gz HWZXYXAPARLFKI-NTSWFWBYSA-N 2 0 185.275 0.009 10 30 ACEERP CC1(CNC(=[NH2+])NC(N)=[NH2+])CCCC1 215881045 344393655 /nfs/dbraw/zinc/39/36/55/344393655.db2.gz JBJFFZOGNYGDBH-UHFFFAOYSA-N 2 0 197.286 0.155 10 30 ACEERP CC[C@@H](C)[C@@H](C)NC(=[NH2+])NC(N)=[NH2+] 215879384 344393838 /nfs/dbraw/zinc/39/38/38/344393838.db2.gz HWZXYXAPARLFKI-PHDIDXHHSA-N 2 0 185.275 0.009 10 30 ACEERP NC(=[NH2+])NC(=[NH2+])NCCC1CCCC1 215898723 344393841 /nfs/dbraw/zinc/39/38/41/344393841.db2.gz FQIJBMFOWVCVQX-UHFFFAOYSA-N 2 0 197.286 0.155 10 30 ACEERP C#CC[N@@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 219833627 344428378 /nfs/dbraw/zinc/42/83/78/344428378.db2.gz HXOPLYLAYAVJLO-DTWKUNHWSA-N 2 0 152.241 0.289 10 30 ACEERP CN(CCC#N)[C@@H]1CC[C@@H]([NH3+])C1 223113023 344456454 /nfs/dbraw/zinc/45/64/54/344456454.db2.gz ZNPPACOTQYDUOE-RKDXNWHRSA-N 2 0 167.256 0.712 10 30 ACEERP CN(CCC#N)[C@H]1CC[C@@H]([NH3+])C1 223113070 344456896 /nfs/dbraw/zinc/45/68/96/344456896.db2.gz ZNPPACOTQYDUOE-BDAKNGLRSA-N 2 0 167.256 0.712 10 30 ACEERP C#CC[N@@H+]1CC[C@@H]([NH3+])[C@@H](CC)C1 226035292 344490856 /nfs/dbraw/zinc/49/08/56/344490856.db2.gz SFFSSBQUKBCERL-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C#C[C@H]([NH2+]C)[C@@H]1CN(C(C)C)CCO1 226144371 344493170 /nfs/dbraw/zinc/49/31/70/344493170.db2.gz TTWLOWWGVKOMMG-QWRGUYRKSA-N 2 0 196.294 0.317 10 30 ACEERP C#CC[C@H]([NH3+])[C@H]1CN(C(C)C)CCO1 226142111 344493209 /nfs/dbraw/zinc/49/32/09/344493209.db2.gz SOIKACSKEBQJGY-WDEREUQCSA-N 2 0 196.294 0.446 10 30 ACEERP C#CC[C@H]([NH3+])[C@@H]1CN(C(C)C)CCO1 226142104 344493274 /nfs/dbraw/zinc/49/32/74/344493274.db2.gz SOIKACSKEBQJGY-QWRGUYRKSA-N 2 0 196.294 0.446 10 30 ACEERP C#C[C@H]([NH2+]C)[C@H]1CN(C(C)C)CCO1 226144380 344493295 /nfs/dbraw/zinc/49/32/95/344493295.db2.gz TTWLOWWGVKOMMG-WDEREUQCSA-N 2 0 196.294 0.317 10 30 ACEERP C=C[C@H](C)[N@@H+]1CC[C@@H](C[NH3+])C1 226179458 344493707 /nfs/dbraw/zinc/49/37/07/344493707.db2.gz CSGWGDYKDSJCBI-IUCAKERBSA-N 2 0 154.257 0.842 10 30 ACEERP C=C[C@@H](C)[N@@H+]1CC[C@@H](C[NH3+])C1 226179449 344493887 /nfs/dbraw/zinc/49/38/87/344493887.db2.gz CSGWGDYKDSJCBI-BDAKNGLRSA-N 2 0 154.257 0.842 10 30 ACEERP C#CCC[N@@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 226425228 344502739 /nfs/dbraw/zinc/50/27/39/344502739.db2.gz XDIVRSNJONMGTF-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C#CCC[N@H+]1CC[C@@H]([NH2+]C)[C@@H](C)C1 226425183 344502926 /nfs/dbraw/zinc/50/29/26/344502926.db2.gz RFAGLKGLWLVWLB-WDEREUQCSA-N 2 0 180.295 0.940 10 30 ACEERP CC#CC[N@@H+]1CC[C@H]([NH3+])[C@@H](C)C1 227069085 344520835 /nfs/dbraw/zinc/52/08/35/344520835.db2.gz MQQKHRNWIBEHRP-UWVGGRQHSA-N 2 0 166.268 0.679 10 30 ACEERP CC#CC[N@@H+]1CC[C@@H]([NH3+])[C@@H](C)C1 227069074 344520850 /nfs/dbraw/zinc/52/08/50/344520850.db2.gz MQQKHRNWIBEHRP-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C#C[C@H]([NH3+])C1C[C@@H]2CC[C@H](C1)[N@@H+]2C 227130539 344523602 /nfs/dbraw/zinc/52/36/02/344523602.db2.gz OIOQEDXDUFZOCH-GYIHNLGQSA-N 2 0 178.279 0.820 10 30 ACEERP C#CCN1CCC[C@H]1C[NH2+]C 227728089 344545208 /nfs/dbraw/zinc/54/52/08/344545208.db2.gz JMMAOVYBZYCZBR-VIFPVBQESA-N 2 0 152.241 0.303 10 30 ACEERP C[C@H](C#N)CN1CC[C@@H]([NH3+])C[C@@H]1C 227708112 344545216 /nfs/dbraw/zinc/54/52/16/344545216.db2.gz OVMSJFVUHBMSFY-KXUCPTDWSA-N 2 0 181.283 0.958 10 30 ACEERP C#CCN1CCC[C@@H]1C[NH2+]C 227728085 344545676 /nfs/dbraw/zinc/54/56/76/344545676.db2.gz JMMAOVYBZYCZBR-SECBINFHSA-N 2 0 152.241 0.303 10 30 ACEERP C#CCCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 227904045 344549801 /nfs/dbraw/zinc/54/98/01/344549801.db2.gz DHXJIVWILPJOKG-SDDRHHMPSA-N 2 0 192.306 0.940 10 30 ACEERP C#CC[N@@H+]1C[C@H]2[C@H]([NH3+])CCC[C@H]2C1 228477203 344562586 /nfs/dbraw/zinc/56/25/86/344562586.db2.gz UZLCGHSQTKYHHV-HBNTYKKESA-N 2 0 178.279 0.679 10 30 ACEERP C#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 228607133 344564123 /nfs/dbraw/zinc/56/41/23/344564123.db2.gz VPQDTKHGUAMZOW-LPEHRKFASA-N 2 0 164.252 0.159 10 30 ACEERP C=CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 228593403 344564235 /nfs/dbraw/zinc/56/42/35/344564235.db2.gz NYRBGQJYOUSXRK-LPEHRKFASA-N 2 0 166.268 0.712 10 30 ACEERP C#CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1CC 228594915 344564439 /nfs/dbraw/zinc/56/44/39/344564439.db2.gz RCGVSOJHSOWZRU-DCAQKATOSA-N 2 0 178.279 0.549 10 30 ACEERP C#CCC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2[C@@H]1C 228605824 344564529 /nfs/dbraw/zinc/56/45/29/344564529.db2.gz CCCVNXROWBBKMQ-GARJFASQSA-N 2 0 178.279 0.549 10 30 ACEERP CC#CCN1CC[C@H]([NH2+]C)[C@@H](C)C1 228815883 344569064 /nfs/dbraw/zinc/56/90/64/344569064.db2.gz GTNOAMITHYBDDW-QWRGUYRKSA-N 2 0 180.295 0.940 10 30 ACEERP C#CC[C@@H](C)[NH2+]C1CC([NH3+])C1 228896929 344573819 /nfs/dbraw/zinc/57/38/19/344573819.db2.gz DRXXMMNMTQHFIS-AFPNSQJFSA-N 2 0 152.241 0.478 10 30 ACEERP C#CC[C@H](C)[NH2+]C1CC([NH3+])C1 228896922 344574012 /nfs/dbraw/zinc/57/40/12/344574012.db2.gz DRXXMMNMTQHFIS-UEJVZZJDSA-N 2 0 152.241 0.478 10 30 ACEERP C#CC[C@H](C)[NH+]1CCC([NH3+])CC1 228969670 344577799 /nfs/dbraw/zinc/57/77/99/344577799.db2.gz VRHFFKXYMMMJBG-VIFPVBQESA-N 2 0 166.268 0.821 10 30 ACEERP C#CC[C@@H](C)[NH+]1CCC([NH3+])CC1 228969681 344577987 /nfs/dbraw/zinc/57/79/87/344577987.db2.gz VRHFFKXYMMMJBG-SECBINFHSA-N 2 0 166.268 0.821 10 30 ACEERP C=C[C@@H](C)N1CCO[C@@H](C[NH3+])C1 229013275 344579511 /nfs/dbraw/zinc/57/95/11/344579511.db2.gz WUQVEMAHBFTLAT-BDAKNGLRSA-N 2 0 170.256 0.220 10 30 ACEERP C#CC[C@H](C)[N@@H+]1CCC[NH2+]CC1 229039381 344580418 /nfs/dbraw/zinc/58/04/18/344580418.db2.gz MWRBMMWVHRKYSS-JTQLQIEISA-N 2 0 166.268 0.694 10 30 ACEERP CC#CC[N@@H+]1CC[C@@H](C)[C@@H](C[NH3+])C1 229090127 344582004 /nfs/dbraw/zinc/58/20/04/344582004.db2.gz JBUPOSBTLUFPNK-MNOVXSKESA-N 2 0 180.295 0.926 10 30 ACEERP C#C[C@H](C)[NH2+][C@H]1CCC[C@@H]([NH3+])C1 229134842 344583106 /nfs/dbraw/zinc/58/31/06/344583106.db2.gz IVDXDOHZGWVCFV-AEJSXWLSSA-N 2 0 166.268 0.868 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H]1CCC[C@@H]([NH3+])C1 229134818 344583131 /nfs/dbraw/zinc/58/31/31/344583131.db2.gz IVDXDOHZGWVCFV-IVZWLZJFSA-N 2 0 166.268 0.868 10 30 ACEERP C#C[C@H](C)[NH2+][C@@H]1CC[C@@H]([NH3+])C1 229139113 344583671 /nfs/dbraw/zinc/58/36/71/344583671.db2.gz ISBIAHWBXSXJQL-DJLDLDEBSA-N 2 0 152.241 0.478 10 30 ACEERP C#C[C@H](C)[NH2+][C@H]1CC[C@@H]([NH3+])C1 229139138 344583713 /nfs/dbraw/zinc/58/37/13/344583713.db2.gz ISBIAHWBXSXJQL-YIZRAAEISA-N 2 0 152.241 0.478 10 30 ACEERP C=C[C@@H](C)[NH2+]C1CC[NH2+]CC1 229326507 344591832 /nfs/dbraw/zinc/59/18/32/344591832.db2.gz LIXJGFFNZMOKJL-MRVPVSSYSA-N 2 0 154.257 0.903 10 30 ACEERP 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/nfs/dbraw/zinc/60/36/54/344603654.db2.gz JZNGSBAKRRABIZ-BDAKNGLRSA-N 2 0 152.241 0.289 10 30 ACEERP C#C[C@H](C)[N@@H+]1CC[C@@H](C[NH3+])C1 229559503 344603711 /nfs/dbraw/zinc/60/37/11/344603711.db2.gz JZNGSBAKRRABIZ-IUCAKERBSA-N 2 0 152.241 0.289 10 30 ACEERP C#C[C@@H](CC)[N@@H+]1CC[C@@H](C[NH3+])C1 229559529 344603799 /nfs/dbraw/zinc/60/37/99/344603799.db2.gz WXGBBZHYFYEVFR-UWVGGRQHSA-N 2 0 166.268 0.679 10 30 ACEERP C#C[C@H](CC)[N@@H+]1CC[C@@H](C[NH3+])C1 229559522 344603921 /nfs/dbraw/zinc/60/39/21/344603921.db2.gz WXGBBZHYFYEVFR-VHSXEESVSA-N 2 0 166.268 0.679 10 30 ACEERP C#C[C@H](C)N1C[C@@H](C)C[C@@H]([NH3+])C1 229563191 344604257 /nfs/dbraw/zinc/60/42/57/344604257.db2.gz SEARYUVJHOXLTE-LPEHRKFASA-N 2 0 166.268 0.677 10 30 ACEERP C#C[C@H](C)N1CCC[C@H]1C[NH2+]C 229563951 344604299 /nfs/dbraw/zinc/60/42/99/344604299.db2.gz MSHQVNWWHKTGEZ-UWVGGRQHSA-N 2 0 166.268 0.692 10 30 ACEERP C#C[C@H](CC)N1CC[C@H]([NH3+])C1 229563594 344604336 /nfs/dbraw/zinc/60/43/36/344604336.db2.gz 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306392823 345255621 /nfs/dbraw/zinc/25/56/21/345255621.db2.gz JGVUDPHNJSGWMF-MNOVXSKESA-N 2 0 178.279 0.680 10 30 ACEERP C#CC[N@H+]1C[C@@H]2CCC[C@]2(C[NH3+])C1 306392824 345255717 /nfs/dbraw/zinc/25/57/17/345255717.db2.gz JGVUDPHNJSGWMF-QWRGUYRKSA-N 2 0 178.279 0.680 10 30 ACEERP C#CC[N@H+]1C[C@@H]2CCC[C@@]2(C[NH3+])C1 306392825 345255979 /nfs/dbraw/zinc/25/59/79/345255979.db2.gz JGVUDPHNJSGWMF-WDEREUQCSA-N 2 0 178.279 0.680 10 30 ACEERP C#CC[N@H+]1C[C@H](C)[C@@](C)(C[NH3+])C1 306415349 345273716 /nfs/dbraw/zinc/27/37/16/345273716.db2.gz VFACOUJPMQDATE-UWVGGRQHSA-N 2 0 166.268 0.536 10 30 ACEERP C#CC[N@H+]1C[C@@H](C)[C@](C)(C[NH3+])C1 306415348 345273795 /nfs/dbraw/zinc/27/37/95/345273795.db2.gz VFACOUJPMQDATE-NXEZZACHSA-N 2 0 166.268 0.536 10 30 ACEERP C#CC[N@H+]1C[C@H](C)[C@](C)(C[NH3+])C1 306415351 345273868 /nfs/dbraw/zinc/27/38/68/345273868.db2.gz VFACOUJPMQDATE-VHSXEESVSA-N 2 0 166.268 0.536 10 30 ACEERP C#CC[N@H+]1C[C@@H](C)[C@@](C)(C[NH3+])C1 306415352 345274034 /nfs/dbraw/zinc/27/40/34/345274034.db2.gz VFACOUJPMQDATE-ZJUUUORDSA-N 2 0 166.268 0.536 10 30 ACEERP C#CC[NH+]1CCC2(CC[NH2+]C2)CC1 306455747 345315228 /nfs/dbraw/zinc/31/52/28/345315228.db2.gz RBYQSTMSCLRNSB-UHFFFAOYSA-N 2 0 178.279 0.695 10 30 ACEERP C=CC[NH2+][C@H]1CC[NH2+]C[C@@H]1C 306468090 345329162 /nfs/dbraw/zinc/32/91/62/345329162.db2.gz ROBIKRMXFCCCGK-IUCAKERBSA-N 2 0 154.257 0.760 10 30 ACEERP C=CC[NH2+][C@@H]1CC[NH2+]C[C@H]1C 306468091 345329245 /nfs/dbraw/zinc/32/92/45/345329245.db2.gz ROBIKRMXFCCCGK-RKDXNWHRSA-N 2 0 154.257 0.760 10 30 ACEERP C=CC[NH2+][C@H]1CC[NH2+]C[C@H]1C 306468088 345329325 /nfs/dbraw/zinc/32/93/25/345329325.db2.gz ROBIKRMXFCCCGK-BDAKNGLRSA-N 2 0 154.257 0.760 10 30 ACEERP C=CC[NH2+][C@@H]1CC[NH2+]C[C@@H]1C 306468089 345329461 /nfs/dbraw/zinc/32/94/61/345329461.db2.gz ROBIKRMXFCCCGK-DTWKUNHWSA-N 2 0 154.257 0.760 10 30 ACEERP CC#CCC[NH2+][C@H]1CC[NH2+]C[C@@H]1C 306477117 345342705 /nfs/dbraw/zinc/34/27/05/345342705.db2.gz KBXVGHGDVVVEFP-QWRGUYRKSA-N 2 0 180.295 0.987 10 30 ACEERP CC#CCC[NH2+][C@H]1CC[NH2+]C[C@H]1C 306476806 345342873 /nfs/dbraw/zinc/34/28/73/345342873.db2.gz KBXVGHGDVVVEFP-MNOVXSKESA-N 2 0 180.295 0.987 10 30 ACEERP CC#CCC[NH2+][C@@H]1CC[NH2+]C[C@@H]1C 306477120 345342939 /nfs/dbraw/zinc/34/29/39/345342939.db2.gz KBXVGHGDVVVEFP-WDEREUQCSA-N 2 0 180.295 0.987 10 30 ACEERP CC#CCC[NH2+][C@@H]1CC[NH2+]C[C@H]1C 306476805 345343032 /nfs/dbraw/zinc/34/30/32/345343032.db2.gz KBXVGHGDVVVEFP-GHMZBOCLSA-N 2 0 180.295 0.987 10 30 ACEERP CC#CCN(C)C[C@H](C)[NH3+] 306485088 345354518 /nfs/dbraw/zinc/35/45/18/345354518.db2.gz SZJJNDWADQNKOD-QMMMGPOBSA-N 2 0 140.230 0.289 10 30 ACEERP CC#CCN(C)C[C@@H](C)[NH3+] 306485087 345354702 /nfs/dbraw/zinc/35/47/02/345354702.db2.gz SZJJNDWADQNKOD-MRVPVSSYSA-N 2 0 140.230 0.289 10 30 ACEERP CC#CCN1CC[NH+]2CCC1CC2 306487395 345357610 /nfs/dbraw/zinc/35/76/10/345357610.db2.gz JDIUGNBZZHYJFS-UHFFFAOYSA-N 2 0 178.279 0.790 10 30 ACEERP CN(C1CC[NH2+]CC1)C(C)(C)C=O 306534817 345407400 /nfs/dbraw/zinc/40/74/00/345407400.db2.gz FCNNYKXTITVILV-UHFFFAOYSA-N 2 0 184.283 0.648 10 30 ACEERP CC(=[NH2+])NCC1=CC[N@H+](C)CC1 306547061 345421382 /nfs/dbraw/zinc/42/13/82/345421382.db2.gz FKGYRDICABRDPX-UHFFFAOYSA-N 2 0 167.256 0.625 10 30 ACEERP N#Cc1cccc([C@H]([NH3+])CC[NH3+])c1 306566918 345443380 /nfs/dbraw/zinc/44/33/80/345443380.db2.gz GKTZWDCZUCJUJD-SNVBAGLBSA-N 2 0 175.235 0.907 10 30 ACEERP CN/C(=[NH+]/C)N1CCC([NH+](C)C)CC1 306574033 345451219 /nfs/dbraw/zinc/45/12/19/345451219.db2.gz IMNLJCWMSISLPA-UHFFFAOYSA-N 2 0 198.314 0.218 10 30 ACEERP C#CC[NH2+][C@H](C)[C@@H]1CC[NH2+]C1 306581421 345458756 /nfs/dbraw/zinc/45/87/56/345458756.db2.gz PTNWPDBTMPEOPB-RKDXNWHRSA-N 2 0 152.241 0.207 10 30 ACEERP C#CC[NH2+][C@H](C)[C@H]1CC[NH2+]C1 306581418 345458834 /nfs/dbraw/zinc/45/88/34/345458834.db2.gz PTNWPDBTMPEOPB-BDAKNGLRSA-N 2 0 152.241 0.207 10 30 ACEERP C#CC[NH2+][C@@H](C)[C@H]1CC[NH2+]C1 306581420 345458908 /nfs/dbraw/zinc/45/89/08/345458908.db2.gz PTNWPDBTMPEOPB-IUCAKERBSA-N 2 0 152.241 0.207 10 30 ACEERP C#CC[NH2+][C@@H](C)[C@@H]1CC[NH2+]C1 306581419 345458928 /nfs/dbraw/zinc/45/89/28/345458928.db2.gz PTNWPDBTMPEOPB-DTWKUNHWSA-N 2 0 152.241 0.207 10 30 ACEERP CC#CC[NH2+]CC1(O)CC[NH+](C)CC1 306586284 345463060 /nfs/dbraw/zinc/46/30/60/345463060.db2.gz UAARRDIJHSIXIP-UHFFFAOYSA-N 2 0 196.294 0.056 10 30 ACEERP C#CC[N@H+]1CC[C@@]2(CCC[C@@H]2[NH3+])C1 306618474 345491592 /nfs/dbraw/zinc/49/15/92/345491592.db2.gz SOUXNTNEPSUSJO-QWRGUYRKSA-N 2 0 178.279 0.823 10 30 ACEERP C#CC[N@H+]1CC[C@@]2(CCC[C@H]2[NH3+])C1 306618473 345491780 /nfs/dbraw/zinc/49/17/80/345491780.db2.gz SOUXNTNEPSUSJO-MNOVXSKESA-N 2 0 178.279 0.823 10 30 ACEERP C#CC[N@H+]1CC[C@]2(CCC[C@@H]2[NH3+])C1 306618475 345491788 /nfs/dbraw/zinc/49/17/88/345491788.db2.gz SOUXNTNEPSUSJO-WDEREUQCSA-N 2 0 178.279 0.823 10 30 ACEERP C#CC[N@H+]1CC[C@]2(CCC[C@H]2[NH3+])C1 306618472 345491850 /nfs/dbraw/zinc/49/18/50/345491850.db2.gz SOUXNTNEPSUSJO-GHMZBOCLSA-N 2 0 178.279 0.823 10 30 ACEERP C#CCC[N@H+]1CC[NH2+]C[C@H](C)C1 306627567 345499146 /nfs/dbraw/zinc/49/91/46/345499146.db2.gz IVWAEXLGGDZGFX-JTQLQIEISA-N 2 0 166.268 0.551 10 30 ACEERP C#CCC[N@H+]1CC[NH2+]C[C@@H](C)C1 306627569 345499248 /nfs/dbraw/zinc/49/92/48/345499248.db2.gz IVWAEXLGGDZGFX-SNVBAGLBSA-N 2 0 166.268 0.551 10 30 ACEERP C=C[C@H]([NH3+])Cn1ccnc1 306643518 345512248 /nfs/dbraw/zinc/51/22/48/345512248.db2.gz WWLIGKKSYHSJNT-ZETCQYMHSA-N 2 0 137.186 0.396 10 30 ACEERP C=C[C@@H]([NH3+])Cn1ccnc1 306643517 345512261 /nfs/dbraw/zinc/51/22/61/345512261.db2.gz WWLIGKKSYHSJNT-SSDOTTSWSA-N 2 0 137.186 0.396 10 30 ACEERP C#C[C@H](C)[N@H+](C)C1CC([NH3+])C1 306671735 345533053 /nfs/dbraw/zinc/53/30/53/345533053.db2.gz ZHDQIODXHKKPJW-UEJVZZJDSA-N 2 0 152.241 0.430 10 30 ACEERP C#C[C@@H](C)[N@H+](C)C1CC([NH3+])C1 306671734 345533118 /nfs/dbraw/zinc/53/31/18/345533118.db2.gz ZHDQIODXHKKPJW-AFPNSQJFSA-N 2 0 152.241 0.430 10 30 ACEERP Cc1ncc(C#CCCC[NH3+])n1C 306735647 345583452 /nfs/dbraw/zinc/58/34/52/345583452.db2.gz WIUNWFDNTCWOMZ-UHFFFAOYSA-N 2 0 177.251 0.819 10 30 ACEERP C=CC[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306742524 345586689 /nfs/dbraw/zinc/58/66/89/345586689.db2.gz VYNGUMAIUHFEIU-JVHMLUBASA-N 2 0 152.241 0.451 10 30 ACEERP C#CC[N@H+]1CC[C@](C)(C[NH3+])C1 306785714 345613198 /nfs/dbraw/zinc/61/31/98/345613198.db2.gz KAVBURXRZPEUNN-SECBINFHSA-N 2 0 152.241 0.290 10 30 ACEERP CN/C(=[NH+]/C)N1C[C@H](C)[C@@H]([NH+](C)C)C1 306787500 345614496 /nfs/dbraw/zinc/61/44/96/345614496.db2.gz VYAXAUKNXSXAIQ-IUCAKERBSA-N 2 0 198.314 0.074 10 30 ACEERP CN/C(=[NH+]/C)N1C[C@H](C)[C@H]([NH+](C)C)C1 306787498 345614541 /nfs/dbraw/zinc/61/45/41/345614541.db2.gz VYAXAUKNXSXAIQ-DTWKUNHWSA-N 2 0 198.314 0.074 10 30 ACEERP CC#CCC[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306804981 345625752 /nfs/dbraw/zinc/62/57/52/345625752.db2.gz ZFFIOINYFYYTHX-ZACCUICWSA-N 2 0 178.279 0.679 10 30 ACEERP C=CC[N@@H+]1C[C@H]2[C@H]([NH3+])CC[C@H]2C1 306854584 345659236 /nfs/dbraw/zinc/65/92/36/345659236.db2.gz UXZKAALZBOEGCM-IVZWLZJFSA-N 2 0 166.268 0.842 10 30 ACEERP C=CC[N@@H+]1C[C@H]2[C@@H]([NH3+])CC[C@H]2C1 306854583 345659340 /nfs/dbraw/zinc/65/93/40/345659340.db2.gz UXZKAALZBOEGCM-AEJSXWLSSA-N 2 0 166.268 0.842 10 30 ACEERP N#Cc1ccc([C@@H]([NH3+])CC[NH3+])cc1 306889158 345685967 /nfs/dbraw/zinc/68/59/67/345685967.db2.gz SVDHHOCZVRAIFP-JTQLQIEISA-N 2 0 175.235 0.907 10 30 ACEERP N#Cc1ccc([C@H]([NH3+])CC[NH3+])cc1 306889159 345686155 /nfs/dbraw/zinc/68/61/55/345686155.db2.gz SVDHHOCZVRAIFP-SNVBAGLBSA-N 2 0 175.235 0.907 10 30 ACEERP C=C[C@H]([NH3+])CN1CCC1 306903515 345692441 /nfs/dbraw/zinc/69/24/41/345692441.db2.gz SGZLCMRZLSKQCM-ZETCQYMHSA-N 2 0 126.203 0.205 10 30 ACEERP C=C[C@@H]([NH3+])CN1CCC1 306903514 345692708 /nfs/dbraw/zinc/69/27/08/345692708.db2.gz SGZLCMRZLSKQCM-SSDOTTSWSA-N 2 0 126.203 0.205 10 30 ACEERP C#CC[NH2+][C@@H]1CC[NH2+]C[C@H]1C 306916101 345696993 /nfs/dbraw/zinc/69/69/93/345696993.db2.gz WMHRNHOIBDVUHZ-RKDXNWHRSA-N 2 0 152.241 0.207 10 30 ACEERP C#CC[NH2+][C@@H]1CC[NH2+]C[C@@H]1C 306916099 345697062 /nfs/dbraw/zinc/69/70/62/345697062.db2.gz WMHRNHOIBDVUHZ-DTWKUNHWSA-N 2 0 152.241 0.207 10 30 ACEERP C#CC[NH2+][C@H]1CC[NH2+]C[C@H]1C 306916098 345697169 /nfs/dbraw/zinc/69/71/69/345697169.db2.gz WMHRNHOIBDVUHZ-BDAKNGLRSA-N 2 0 152.241 0.207 10 30 ACEERP C#CC[NH2+][C@H]1CC[NH2+]C[C@@H]1C 306916100 345697193 /nfs/dbraw/zinc/69/71/93/345697193.db2.gz WMHRNHOIBDVUHZ-IUCAKERBSA-N 2 0 152.241 0.207 10 30 ACEERP CC(C)(C=O)N1CCC[NH2+]CC1 306972323 345726743 /nfs/dbraw/zinc/72/67/43/345726743.db2.gz KTVMWISAGZXPOD-UHFFFAOYSA-N 2 0 170.256 0.259 10 30 ACEERP C=CCN1CCC[C@@H]([NH3+])[C@H]1C 307006266 345747402 /nfs/dbraw/zinc/74/74/02/345747402.db2.gz FKCCYBZOJVBLJB-RKDXNWHRSA-N 2 0 154.257 0.984 10 30 ACEERP C=C(C)C[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307016086 345754614 /nfs/dbraw/zinc/75/46/14/345754614.db2.gz QUOXQPLGEIRWKG-ULKQDVFKSA-N 2 0 166.268 0.842 10 30 ACEERP CC#CC[N@@H+]1CC[C@](C)(C[NH3+])C1 307019219 345756811 /nfs/dbraw/zinc/75/68/11/345756811.db2.gz XZGDOSBASDHPOD-SNVBAGLBSA-N 2 0 166.268 0.680 10 30 ACEERP CC#CC[N@@H+]1CC[C@@](C)(C[NH3+])C1 307019209 345756871 /nfs/dbraw/zinc/75/68/71/345756871.db2.gz XZGDOSBASDHPOD-JTQLQIEISA-N 2 0 166.268 0.680 10 30 ACEERP CC#CCCN1CC[C@@H]([NH3+])[C@H]1C 307054647 345781962 /nfs/dbraw/zinc/78/19/62/345781962.db2.gz XSWJEIKMHGFGAT-NXEZZACHSA-N 2 0 166.268 0.821 10 30 ACEERP CC#CCCN1CC[C@@H]([NH3+])[C@@H]1C 307054649 345781762 /nfs/dbraw/zinc/78/17/62/345781762.db2.gz XSWJEIKMHGFGAT-VHSXEESVSA-N 2 0 166.268 0.821 10 30 ACEERP CC#CCCN1CC[C@H]([NH3+])[C@@H]1C 307054648 345781802 /nfs/dbraw/zinc/78/18/02/345781802.db2.gz XSWJEIKMHGFGAT-UWVGGRQHSA-N 2 0 166.268 0.821 10 30 ACEERP CC#CCCN1CC[C@H]([NH3+])[C@H]1C 307054651 345781932 /nfs/dbraw/zinc/78/19/32/345781932.db2.gz XSWJEIKMHGFGAT-ZJUUUORDSA-N 2 0 166.268 0.821 10 30 ACEERP C#C[C@H](C)N1CC[C@H]2[NH2+]CC[C@H]2C1 307061029 345786430 /nfs/dbraw/zinc/78/64/30/345786430.db2.gz KNWWJDHQTSBVCU-GARJFASQSA-N 2 0 178.279 0.692 10 30 ACEERP C#C[C@H](C)N1CC[C@@H]2[NH2+]CC[C@@H]2C1 307061027 345786471 /nfs/dbraw/zinc/78/64/71/345786471.db2.gz KNWWJDHQTSBVCU-AXFHLTTASA-N 2 0 178.279 0.692 10 30 ACEERP C#C[C@H](C)N1CC[C@H]2[NH2+]CC[C@@H]2C1 307061030 345786539 /nfs/dbraw/zinc/78/65/39/345786539.db2.gz KNWWJDHQTSBVCU-HBNTYKKESA-N 2 0 178.279 0.692 10 30 ACEERP C#C[C@H](C)N1CC[C@@H]2[NH2+]CC[C@H]2C1 307061028 345786595 /nfs/dbraw/zinc/78/65/95/345786595.db2.gz KNWWJDHQTSBVCU-DCAQKATOSA-N 2 0 178.279 0.692 10 30 ACEERP C#CC[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@H]2C1 307063824 345788272 /nfs/dbraw/zinc/78/82/72/345788272.db2.gz OTEZAJMZDGXUEH-GMTAPVOTSA-N 2 0 178.279 0.597 10 30 ACEERP C#CC[NH2+][C@@H]1CC[C@H]2C[NH2+]C[C@@H]2C1 307063823 345788284 /nfs/dbraw/zinc/78/82/84/345788284.db2.gz OTEZAJMZDGXUEH-GARJFASQSA-N 2 0 178.279 0.597 10 30 ACEERP C#CC[NH2+][C@@H]1CC[C@H]2C[NH2+]C[C@H]2C1 307063825 345788373 /nfs/dbraw/zinc/78/83/73/345788373.db2.gz OTEZAJMZDGXUEH-HBNTYKKESA-N 2 0 178.279 0.597 10 30 ACEERP C#CC[NH2+][C@@H]1CC[C@@H]2C[NH2+]C[C@@H]2C1 307063826 345788441 /nfs/dbraw/zinc/78/84/41/345788441.db2.gz OTEZAJMZDGXUEH-OUAUKWLOSA-N 2 0 178.279 0.597 10 30 ACEERP C#CC[N@@H+]1CCC2(CC[NH2+]CC2)C1 307143897 345836856 /nfs/dbraw/zinc/83/68/56/345836856.db2.gz HIKZSOLPFKGPKQ-UHFFFAOYSA-N 2 0 178.279 0.695 10 30 ACEERP C#CCC[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307177818 345867982 /nfs/dbraw/zinc/86/79/82/345867982.db2.gz XIQBREMMHRVDBF-ULKQDVFKSA-N 2 0 164.252 0.289 10 30 ACEERP Cc1cc(N(C)CC[NH3+])c(C#N)cn1 307179926 345869875 /nfs/dbraw/zinc/86/98/75/345869875.db2.gz KXJNOVPOYAOUQD-UHFFFAOYSA-N 2 0 190.250 0.657 10 30 ACEERP C=CC[N@H+]1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 307198255 345883507 /nfs/dbraw/zinc/88/35/07/345883507.db2.gz UXZKAALZBOEGCM-GUBZILKMSA-N 2 0 166.268 0.842 10 30 ACEERP C=CC[N@H+]1C[C@@H]2CC[C@@H]([NH3+])[C@H]2C1 307198256 345883860 /nfs/dbraw/zinc/88/38/60/345883860.db2.gz UXZKAALZBOEGCM-LPEHRKFASA-N 2 0 166.268 0.842 10 30 ACEERP C=C[C@H](C)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307234000 345911091 /nfs/dbraw/zinc/91/10/91/345911091.db2.gz CTPXBLKHORIRND-IZJGZUANSA-N 2 0 166.268 0.840 10 30 ACEERP C=C[C@@H](C)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 307233997 345911251 /nfs/dbraw/zinc/91/12/51/345911251.db2.gz CTPXBLKHORIRND-HNJRMYHASA-N 2 0 166.268 0.840 10 30 ACEERP C=C[C@@H](C)[N@H+](C)C1CC([NH3+])C1 307253220 345924635 /nfs/dbraw/zinc/92/46/35/345924635.db2.gz UVHNOPHFGHZDPS-AFPNSQJFSA-N 2 0 154.257 0.982 10 30 ACEERP C#CCC[N@@H+]1CC[C@]2(CC[NH2+]C2)C1 307317713 345967208 /nfs/dbraw/zinc/96/72/08/345967208.db2.gz PADGTXIRQODBIE-NSHDSACASA-N 2 0 178.279 0.695 10 30 ACEERP C#CCC[N@@H+]1CC[C@@]2(CC[NH2+]C2)C1 307317712 345967275 /nfs/dbraw/zinc/96/72/75/345967275.db2.gz PADGTXIRQODBIE-LLVKDONJSA-N 2 0 178.279 0.695 10 30 ACEERP N#Cc1cccc([C@@H]([NH3+])CC[NH3+])c1 307360343 345993886 /nfs/dbraw/zinc/99/38/86/345993886.db2.gz GKTZWDCZUCJUJD-JTQLQIEISA-N 2 0 175.235 0.907 10 30 ACEERP C=C(C[NH3+])C[N@H+]1C[C@H]2C[C@H]2C1 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575524949 352532962 /nfs/dbraw/zinc/53/29/62/352532962.db2.gz WRXGUAGBYSSYAR-IUCAKERBSA-N 2 0 154.257 0.842 10 30 ACEERP C#C[C@H]1CCC[N@H+](CC2C[NH2+]C2)C1 575519340 352506893 /nfs/dbraw/zinc/50/68/93/352506893.db2.gz LUZOVANDRDZJEW-JTQLQIEISA-N 2 0 178.279 0.551 10 30 ACEERP C#C[C@@H]1CCC[N@H+](CC2C[NH2+]C2)C1 575519341 352507215 /nfs/dbraw/zinc/50/72/15/352507215.db2.gz LUZOVANDRDZJEW-SNVBAGLBSA-N 2 0 178.279 0.551 10 30 ACEERP C#CC[N@@H+](C)CC1CC([NH3+])C1 575521493 352517139 /nfs/dbraw/zinc/51/71/39/352517139.db2.gz XFWFFNFTEOPFNI-UHFFFAOYSA-N 2 0 152.241 0.289 10 30 ACEERP C=CC[C@H]([NH3+])[C@H]1CC[N@@H+](C)C1 575522658 352522390 /nfs/dbraw/zinc/52/23/90/352522390.db2.gz BIAMNEKCTKQHPN-IUCAKERBSA-N 2 0 154.257 0.842 10 30 ACEERP C=C[C@H]([NH3+])[C@H]1CC[N@@H+](C)C1 575522710 352522548 /nfs/dbraw/zinc/52/25/48/352522548.db2.gz CNVBECQBENERLH-YUMQZZPRSA-N 2 0 140.230 0.451 10 30 ACEERP C=C[C@@H]([NH3+])[C@@H]1CC[N@@H+](C)C1 575522707 352522670 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154.257 0.842 10 30 ACEERP C=C(C)[C@@H]([NH3+])[C@@H]1CC[N@@H+](C)C1 575524950 352533039 /nfs/dbraw/zinc/53/30/39/352533039.db2.gz WRXGUAGBYSSYAR-RKDXNWHRSA-N 2 0 154.257 0.842 10 30 ACEERP C#CC[NH+]1C[C@H](C)C([NH3+])[C@@H](C)C1 575525799 352536842 /nfs/dbraw/zinc/53/68/42/352536842.db2.gz NDIFGRRIHFHXJA-IUCAKERBSA-N 2 0 166.268 0.535 10 30 ACEERP C#CC[N@H+]1C[C@H](C)[C@@H]([NH3+])[C@H](C)C1 575525809 352537149 /nfs/dbraw/zinc/53/71/49/352537149.db2.gz NDIFGRRIHFHXJA-MYJAWHEDSA-N 2 0 166.268 0.535 10 30 ACEERP C#CC[NH+]1C[C@@H](C)C([NH3+])[C@H](C)C1 575525812 352537321 /nfs/dbraw/zinc/53/73/21/352537321.db2.gz NDIFGRRIHFHXJA-RKDXNWHRSA-N 2 0 166.268 0.535 10 30 ACEERP C=C1CC[N@H+](C[C@@]23C[NH2+]C[C@@H]2C3)C1 575533541 352571639 /nfs/dbraw/zinc/57/16/39/352571639.db2.gz HVWFOJXGDRVWKQ-WDEREUQCSA-N 2 0 178.279 0.858 10 30 ACEERP C=C1CC[N@H+](C[C@]23C[NH2+]C[C@H]2C3)C1 575533539 352571816 /nfs/dbraw/zinc/57/18/16/352571816.db2.gz HVWFOJXGDRVWKQ-MNOVXSKESA-N 2 0 178.279 0.858 10 30 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PIRPYXIRQOSBPS-IUCAKERBSA-N 2 0 154.257 0.984 10 30 ACEERP C=C(C)CN1C[C@@H]([NH3+])C[C@H]1C 575590419 352827760 /nfs/dbraw/zinc/82/77/60/352827760.db2.gz PIRPYXIRQOSBPS-BDAKNGLRSA-N 2 0 154.257 0.984 10 30 ACEERP C=C(C)CN1C[C@H]([NH3+])C[C@H]1C 575590433 352827993 /nfs/dbraw/zinc/82/79/93/352827993.db2.gz PIRPYXIRQOSBPS-RKDXNWHRSA-N 2 0 154.257 0.984 10 30 ACEERP C=C(C[NH3+])C[N@H+]1C[C@H](C)[C@H]1C 575595181 352853425 /nfs/dbraw/zinc/85/34/25/352853425.db2.gz WWDKYGUWWMLKRL-DTWKUNHWSA-N 2 0 154.257 0.842 10 30 ACEERP C=C(C[NH3+])C[N@H+]1C[C@@H](C)[C@H]1C 575595183 352853440 /nfs/dbraw/zinc/85/34/40/352853440.db2.gz WWDKYGUWWMLKRL-RKDXNWHRSA-N 2 0 154.257 0.842 10 30 ACEERP C=C(C[NH3+])C[N@H+]1C[C@H](C)[C@@H]1C 575595182 352853796 /nfs/dbraw/zinc/85/37/96/352853796.db2.gz WWDKYGUWWMLKRL-IUCAKERBSA-N 2 0 154.257 0.842 10 30 ACEERP C=C(C[NH3+])C[N@H+]1C[C@@H](C)[C@@H]1C 575595180 352853960 /nfs/dbraw/zinc/85/39/60/352853960.db2.gz WWDKYGUWWMLKRL-BDAKNGLRSA-N 2 0 154.257 0.842 10 30 ACEERP C#C[C@@H]([NH3+])C1CC[NH+](C)CC1 165463537 371678347 /nfs/dbraw/zinc/67/83/47/371678347.db2.gz KJPPFQKAKULBBS-SECBINFHSA-N 2 0 152.241 0.289 10 30 ACEERP C#C[C@H]([NH3+])C1CC[NH+](C)CC1 165463420 371678490 /nfs/dbraw/zinc/67/84/90/371678490.db2.gz KJPPFQKAKULBBS-VIFPVBQESA-N 2 0 152.241 0.289 10 30 ACEERP C=CC[C@@H](CO)[NH2+]C1CCC([NH3+])CC1 320934933 371790615 /nfs/dbraw/zinc/79/06/15/371790615.db2.gz FGGQBCZLHMHPSF-ILDUYXDCSA-N 2 0 198.310 0.783 10 30 ACEERP C=CC[C@H](CO)[NH2+]C1CCC([NH3+])CC1 320934939 371790944 /nfs/dbraw/zinc/79/09/44/371790944.db2.gz FGGQBCZLHMHPSF-VQXHTEKXSA-N 2 0 198.310 0.783 10 30 ACEERP C[C@@H]1CC[C@H](NC(=[NH2+])NC(N)=[NH2+])[C@@H]1C 215978760 375416881 /nfs/dbraw/zinc/41/68/81/375416881.db2.gz PUNXXMRAKQKRAM-QYNIQEEDSA-N 2 0 197.286 0.009 10 30 ACEERP C[C@@H]1CC[C@@H](NC(=[NH2+])NC(N)=[NH2+])[C@@H]1C 215978857 375416947 /nfs/dbraw/zinc/41/69/47/375416947.db2.gz PUNXXMRAKQKRAM-FSDSQADBSA-N 2 0 197.286 0.009 10 30 ACEERP C=CCC[N@H+]1CC[C@H]([NH3+])[C@@H]1C 307583218 375472121 /nfs/dbraw/zinc/47/21/21/375472121.db2.gz XWEOYQOIOVGMAP-IUCAKERBSA-N 2 0 154.257 0.984 10 30 ACEERP C=CCN(C[C@H](C)[NH3+])C1CC1 131663531 409486365 /nfs/dbraw/zinc/48/63/65/409486365.db2.gz BZWNRRHZJFIIIM-QMMMGPOBSA-N 2 0 154.257 0.984 10 30 ACEERP C=CC[NH2+]CC1([NH3+])CCC1 307477243 409649084 /nfs/dbraw/zinc/64/90/84/409649084.db2.gz HOAMUDZTXYZVDC-UHFFFAOYSA-N 2 0 140.230 0.643 10 30 ACEERP C=CC[N@@H+](C)C[C@@H]1CCC2(C[NH2+]C2)O1 662272645 409706380 /nfs/dbraw/zinc/70/63/80/409706380.db2.gz HJQRNTKGVDQOAE-JTQLQIEISA-N 2 0 196.294 0.625 10 30 ACEERP C=CC[N@@H+](C)C[C@H]1CCC2(C[NH2+]C2)O1 662272648 409706556 /nfs/dbraw/zinc/70/65/56/409706556.db2.gz HJQRNTKGVDQOAE-SNVBAGLBSA-N 2 0 196.294 0.625 10 30 ACEERP C=CC[N@@H+](CCC[NH3+])[C@@H](C)COC 662298986 409709616 /nfs/dbraw/zinc/70/96/16/409709616.db2.gz IFDZVYIGTDVPAH-JTQLQIEISA-N 2 0 186.299 0.858 10 30 ACEERP C=CC[N@@H+](CCC[NH3+])[C@H](C)COC 662298987 409712974 /nfs/dbraw/zinc/71/29/74/409712974.db2.gz IFDZVYIGTDVPAH-SNVBAGLBSA-N 2 0 186.299 0.858 10 30 ACEERP C=CCC[N@H+]1CC2CC1(C[NH3+])C2 662307190 409715488 /nfs/dbraw/zinc/71/54/88/409715488.db2.gz JFINDUNGULMGLK-UHFFFAOYSA-N 2 0 166.268 0.986 10 30 ACEERP C=CCC[C@H](C)[NH2+]C[C@H]1C[NH2+]C[C@@H]1O 308902947 409758795 /nfs/dbraw/zinc/75/87/95/409758795.db2.gz JMGHUMNVOKGSPU-AXFHLTTASA-N 2 0 198.310 0.511 10 30 ACEERP C=CCC[C@H](C)[NH2+]C[C@@H]1C[NH2+]C[C@@H]1O 308902949 409759392 /nfs/dbraw/zinc/75/93/92/409759392.db2.gz JMGHUMNVOKGSPU-DCAQKATOSA-N 2 0 198.310 0.511 10 30 ACEERP C=CCC[C@H](C)[NH2+]C[C@H]1C[NH2+]C[C@H]1O 308902954 409759463 /nfs/dbraw/zinc/75/94/63/409759463.db2.gz JMGHUMNVOKGSPU-HBNTYKKESA-N 2 0 198.310 0.511 10 30 ACEERP C=CCC[C@H](C)[NH2+]C[C@@H]1C[NH2+]C[C@H]1O 308902951 409759481 /nfs/dbraw/zinc/75/94/81/409759481.db2.gz JMGHUMNVOKGSPU-GARJFASQSA-N 2 0 198.310 0.511 10 30 ACEERP C=CCC[NH2+][C@@H](C)C1C[NH2+]C1 665237563 409852504 /nfs/dbraw/zinc/85/25/04/409852504.db2.gz DLDFQXHHSFMWAR-QMMMGPOBSA-N 2 0 154.257 0.760 10 30 ACEERP C=CCC[NH2+][C@H](C)C1C[NH2+]C1 665237562 409854292 /nfs/dbraw/zinc/85/42/92/409854292.db2.gz DLDFQXHHSFMWAR-MRVPVSSYSA-N 2 0 154.257 0.760 10 30 ACEERP C=CCOCCC[NH2+][C@H](C)C1C[NH2+]C1 665263560 409859878 /nfs/dbraw/zinc/85/98/78/409859878.db2.gz PDIXDQHZCOUBLE-SNVBAGLBSA-N 2 0 198.310 0.777 10 30 ACEERP C=CCOCCC[NH2+]C1CC[NH2+]CC1 665263501 409860995 /nfs/dbraw/zinc/86/09/95/409860995.db2.gz NIRKKGLLVQEAFO-UHFFFAOYSA-N 2 0 198.310 0.921 10 30 ACEERP C=CCOCCC[NH2+][C@@H](C)C1C[NH2+]C1 665263559 409861757 /nfs/dbraw/zinc/86/17/57/409861757.db2.gz PDIXDQHZCOUBLE-JTQLQIEISA-N 2 0 198.310 0.777 10 30 ACEERP C=CCOCC[NH2+][C@@H]1CCC[NH2+]CC1 388703249 409960924 /nfs/dbraw/zinc/96/09/24/409960924.db2.gz OZZUWZDLCXHCRF-LLVKDONJSA-N 2 0 198.310 0.921 10 30 ACEERP C=CCOCC[NH2+][C@H]1CCC[NH2+]CC1 388703250 409961015 /nfs/dbraw/zinc/96/10/15/409961015.db2.gz OZZUWZDLCXHCRF-NSHDSACASA-N 2 0 198.310 0.921 10 30 ACEERP C[S+](C)CCC[N+](C)(C)C 5764618 717101627 /nfs/dbraw/zinc/10/16/27/717101627.db2.gz ZUCRBICXHIIFKM-UHFFFAOYSA-N 2 0 163.330 0.961 10 30 ACEERP C[C@H](S)C[NH2+]CCC[NH3+] 33900941 572043738 /nfs/dbraw/zinc/04/37/38/572043738.db2.gz ISCBSCQIKBVQJB-LURJTMIESA-N 2 0 148.275 0.243 10 30 ACEERP C[NH2+]CCC/N=C\C=N\CCC[NH2+]C 308262473 573111168 /nfs/dbraw/zinc/11/11/68/573111168.db2.gz NQMLUGSZMOJCNU-ZKLMZBBOSA-N 2 0 198.314 0.347 10 30 ACEERP CN(C)/C=[NH+]\CCC/[NH+]=C/N(C)C 308504915 573151215 /nfs/dbraw/zinc/15/12/15/573151215.db2.gz YROFAJDYFFKFRA-PNQPDEHRSA-N 2 0 184.287 0.556 10 30 ACEERP C=C[C@@H](C[NH3+])C/C=C\C[NH3+] 211896874 573166837 /nfs/dbraw/zinc/16/68/37/573166837.db2.gz MVKVDSWBFNBJTA-TUUFMJSCSA-N 2 0 140.230 0.652 10 30 ACEERP C[NH2+]CC#CC[C@H]1CC[NH2+]C1 258236264 573168322 /nfs/dbraw/zinc/16/83/22/573168322.db2.gz PTALIGWJWGOXBT-VIFPVBQESA-N 2 0 152.241 0.209 10 30 ACEERP C=CC[NH2+]C[C@@H](C)CN1CC[NH2+]CC1 258563129 573168333 /nfs/dbraw/zinc/16/83/33/573168333.db2.gz BXLNLOHRRROSFI-LLVKDONJSA-N 2 0 197.326 0.303 10 30 ACEERP [NH3+][C@@H](CS)C1CC[NH2+]CC1 257960994 573183817 /nfs/dbraw/zinc/18/38/17/573183817.db2.gz BFYAWCQELDZRCO-ZETCQYMHSA-N 2 0 160.286 0.243 10 30 ACEERP C=C(C[NH3+])CC[NH+](C)C 257969805 573203404 /nfs/dbraw/zinc/20/34/04/573203404.db2.gz ICGKYCVMSYHXAT-UHFFFAOYSA-N 2 0 128.219 0.453 10 30 ACEERP C=C(CC[NH3+])C[NH+]1CCN(C)CC1 258241808 573237002 /nfs/dbraw/zinc/23/70/02/573237002.db2.gz QBGQXDAUOWGLLF-UHFFFAOYSA-N 2 0 183.299 0.139 10 30 ACEERP C=C(C[NH3+])[C@@H]1CCC[N@H+]1CC 258244265 573237223 /nfs/dbraw/zinc/23/72/23/573237223.db2.gz QFULGMPQPWXKFL-VIFPVBQESA-N 2 0 154.257 0.986 10 30 ACEERP C=CC[NH2+]CC[C@H]1C[NH2+]CCN1C 258605156 573239678 /nfs/dbraw/zinc/23/96/78/573239678.db2.gz HVSZIKVWMOOPDC-JTQLQIEISA-N 2 0 183.299 0.056 10 30 ACEERP C[N@@H+]1CC[C@@H]([C@@H](S)C[NH3+])C1 259050288 573247187 /nfs/dbraw/zinc/24/71/87/573247187.db2.gz ARVDMROZNRLEPE-RQJHMYQMSA-N 2 0 160.286 0.195 10 30 ACEERP C[N@@H+]1CC[C@H]([C@@H](S)C[NH3+])C1 259050277 573247438 /nfs/dbraw/zinc/24/74/38/573247438.db2.gz ARVDMROZNRLEPE-BQBZGAKWSA-N 2 0 160.286 0.195 10 30 ACEERP C=C(CN1CC[NH2+]CC1)[C@@H]1CCC[NH2+]1 258259983 573251952 /nfs/dbraw/zinc/25/19/52/573251952.db2.gz RDIOMFAELZJLSD-NSHDSACASA-N 2 0 195.310 0.200 10 30 ACEERP C=CCO[C@H](C)C[NH2+]C1CC[NH2+]CC1 308535323 573272387 /nfs/dbraw/zinc/27/23/87/573272387.db2.gz LCPFOHODMNEZEM-SNVBAGLBSA-N 2 0 198.310 0.919 10 30 ACEERP CC[N@@H+]1CCC[C@H]1C#CC[NH2+]C 258273710 573272285 /nfs/dbraw/zinc/27/22/85/573272285.db2.gz SBEVRFKQEWWONX-SNVBAGLBSA-N 2 0 166.268 0.694 10 30 ACEERP C=CCO[C@@H](C)C[NH2+]C1CC[NH2+]CC1 308535322 573273412 /nfs/dbraw/zinc/27/34/12/573273412.db2.gz LCPFOHODMNEZEM-JTQLQIEISA-N 2 0 198.310 0.919 10 30 ACEERP C=C(C[NH3+])[C@H]1CCCC[N@H+]1C 258273890 573273656 /nfs/dbraw/zinc/27/36/56/573273656.db2.gz SDSYZBWRUSUDOK-SECBINFHSA-N 2 0 154.257 0.986 10 30 ACEERP C[NH+](C)CC#CC#CC[NH+]1CCCC1 238325311 573291516 /nfs/dbraw/zinc/29/15/16/573291516.db2.gz ABUMZGMIHKYIRI-UHFFFAOYSA-N 2 0 190.290 0.651 10 30 ACEERP C[NH+](C)CC#CC1([NH3+])CC1 238325352 573291651 /nfs/dbraw/zinc/29/16/51/573291651.db2.gz QMBSMAYBUJTUMH-UHFFFAOYSA-N 2 0 138.214 0.043 10 30 ACEERP CC(C)[N@@H+]1CCC[C@@H]1C#CC[NH3+] 257996761 573295726 /nfs/dbraw/zinc/29/57/26/573295726.db2.gz ABCYJIAIKXVVID-JTQLQIEISA-N 2 0 166.268 0.821 10 30 ACEERP C=C(C[NH3+])[C@@H]1CCC[N@H+]1C 257996820 573295896 /nfs/dbraw/zinc/29/58/96/573295896.db2.gz ACGPJQMWFIOLFA-QMMMGPOBSA-N 2 0 140.230 0.596 10 30 ACEERP CC[N@@H+]1CCC[C@H]1CC#CC[NH3+] 258286111 573299123 /nfs/dbraw/zinc/29/91/23/573299123.db2.gz SWGAYFWDODDIIH-SNVBAGLBSA-N 2 0 166.268 0.823 10 30 ACEERP C[N@@H+]1CCCC[C@@H]1CC#CC[NH3+] 258001084 573314639 /nfs/dbraw/zinc/31/46/39/573314639.db2.gz ALQCRUYSSXCTJM-JTQLQIEISA-N 2 0 166.268 0.823 10 30 ACEERP C=C(CC[NH3+])[C@@H]1CCC[NH2+]C1 258004892 573326133 /nfs/dbraw/zinc/32/61/33/573326133.db2.gz AQZRBCOQBQUEPQ-SECBINFHSA-N 2 0 154.257 0.891 10 30 ACEERP C[C@@H](C#N)OCC[N@@H+]1CC[C@@H](C[NH3+])C1 308549259 573326719 /nfs/dbraw/zinc/32/67/19/573326719.db2.gz PFMYLVAOBAZBSP-UWVGGRQHSA-N 2 0 197.282 0.196 10 30 ACEERP N#CCCC[N@H+]1CC[C@H](C[NH3+])C1 50249008 573338179 /nfs/dbraw/zinc/33/81/79/573338179.db2.gz ULSWDSVNTFKYMQ-SECBINFHSA-N 2 0 167.256 0.571 10 30 ACEERP CC[N@@H+]1CC[C@H](C#CC[NH3+])C1 258308023 573342542 /nfs/dbraw/zinc/34/25/42/573342542.db2.gz VHHLGXYWGWEQDB-VIFPVBQESA-N 2 0 152.241 0.290 10 30 ACEERP CC[N@@H+]1CC[C@@H](CC#CC[NH3+])C1 258294393 573357552 /nfs/dbraw/zinc/35/75/52/573357552.db2.gz UDVOJLRGWWUAPY-SNVBAGLBSA-N 2 0 166.268 0.680 10 30 ACEERP C=C(C[NH2+]C)[C@@H]1CC[N@H+](C)C1 258294460 573362187 /nfs/dbraw/zinc/36/21/87/573362187.db2.gz UEWPYKADRNOFLW-SECBINFHSA-N 2 0 154.257 0.714 10 30 ACEERP C[NH2+]CC#C[C@H]1CCCC[NH2+]1 258314299 573366281 /nfs/dbraw/zinc/36/62/81/573366281.db2.gz VPCMHRDBIGRMKE-SECBINFHSA-N 2 0 152.241 0.351 10 30 ACEERP CC(C)(C)[NH2+]CCNC(=[NH2+])NC1CC1 308889497 573366478 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