smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC1([NH3+])CC[NH+](C)CC1 685947387 537818868 /nfs/dbraw/zinc/81/88/68/537818868.db2.gz KELIAAYNWBATFJ-UHFFFAOYSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC1([NH3+])CC[NH+](C2CC2)CC1 685947620 537822211 /nfs/dbraw/zinc/82/22/11/537822211.db2.gz MVKWOWGYIROZPM-UHFFFAOYSA-N 2 2 164.252 0.575 10 30 ACEELP C=CC[C@H](CO)[NH2+][C@H]1C[N@@H+](C)C[C@H]1C 389339660 538440960 /nfs/dbraw/zinc/44/09/60/538440960.db2.gz XTQYAKKSDQILCS-MXWKQRLJSA-N 2 2 198.310 0.463 10 30 ACEELP C=CC[C@H](CO)[NH2+][C@H]1C[N@H+](C)C[C@H]1C 389339660 538440961 /nfs/dbraw/zinc/44/09/61/538440961.db2.gz XTQYAKKSDQILCS-MXWKQRLJSA-N 2 2 198.310 0.463 10 30 ACEELP C=CC[C@H](CO)[NH2+][C@@H]1C[N@@H+](C)C[C@H]1C 389339657 538440953 /nfs/dbraw/zinc/44/09/53/538440953.db2.gz XTQYAKKSDQILCS-GMTAPVOTSA-N 2 2 198.310 0.463 10 30 ACEELP C=CC[C@H](CO)[NH2+][C@@H]1C[N@H+](C)C[C@H]1C 389339657 538440954 /nfs/dbraw/zinc/44/09/54/538440954.db2.gz XTQYAKKSDQILCS-GMTAPVOTSA-N 2 2 198.310 0.463 10 30 ACEELP C=CCOCC[NH2+][C@@H]1C[N@@H+](C)C[C@H]1C 389363593 538440919 /nfs/dbraw/zinc/44/09/19/538440919.db2.gz UCFSOSLTESGREB-GHMZBOCLSA-N 2 2 198.310 0.729 10 30 ACEELP C=CCOCC[NH2+][C@@H]1C[N@H+](C)C[C@H]1C 389363593 538440920 /nfs/dbraw/zinc/44/09/20/538440920.db2.gz UCFSOSLTESGREB-GHMZBOCLSA-N 2 2 198.310 0.729 10 30 ACEELP C=CC[C@H](CO)[NH2+][C@H]1C[N@@H+](C)C[C@@H]1C 389339656 538440945 /nfs/dbraw/zinc/44/09/45/538440945.db2.gz XTQYAKKSDQILCS-AXFHLTTASA-N 2 2 198.310 0.463 10 30 ACEELP C=CC[C@H](CO)[NH2+][C@H]1C[N@H+](C)C[C@@H]1C 389339656 538440946 /nfs/dbraw/zinc/44/09/46/538440946.db2.gz XTQYAKKSDQILCS-AXFHLTTASA-N 2 2 198.310 0.463 10 30 ACEELP C=CCOCC[NH2+][C@H]1C[N@@H+](C)C[C@H]1C 389363594 538441233 /nfs/dbraw/zinc/44/12/33/538441233.db2.gz UCFSOSLTESGREB-MNOVXSKESA-N 2 2 198.310 0.729 10 30 ACEELP C=CCOCC[NH2+][C@H]1C[N@H+](C)C[C@H]1C 389363594 538441235 /nfs/dbraw/zinc/44/12/35/538441235.db2.gz UCFSOSLTESGREB-MNOVXSKESA-N 2 2 198.310 0.729 10 30 ACEELP C=CCOCC[NH2+][C@@H]1C[N@@H+](C)C[C@@H]1C 389363596 538441217 /nfs/dbraw/zinc/44/12/17/538441217.db2.gz UCFSOSLTESGREB-WDEREUQCSA-N 2 2 198.310 0.729 10 30 ACEELP C=CCOCC[NH2+][C@@H]1C[N@H+](C)C[C@@H]1C 389363596 538441218 /nfs/dbraw/zinc/44/12/18/538441218.db2.gz UCFSOSLTESGREB-WDEREUQCSA-N 2 2 198.310 0.729 10 30 ACEELP C=CCOCC[NH2+][C@H]1C[N@@H+](C)C[C@@H]1C 389363595 538441240 /nfs/dbraw/zinc/44/12/40/538441240.db2.gz UCFSOSLTESGREB-QWRGUYRKSA-N 2 2 198.310 0.729 10 30 ACEELP C=CCOCC[NH2+][C@H]1C[N@H+](C)C[C@@H]1C 389363595 538441241 /nfs/dbraw/zinc/44/12/41/538441241.db2.gz UCFSOSLTESGREB-QWRGUYRKSA-N 2 2 198.310 0.729 10 30 ACEELP C[C@H]1C[C@@H]1[NH2+]CCC/C(N)=[NH+]/O 70606450 571686452 /nfs/dbraw/zinc/68/64/52/571686452.db2.gz XILMHCYZOFUXBV-BQBZGAKWSA-N 2 2 171.244 0.511 10 30 ACEELP CC[N@@H+](CC[NH3+])CCCC#N 300768657 571906381 /nfs/dbraw/zinc/90/63/81/571906381.db2.gz PMRMBBLDZDMWJI-UHFFFAOYSA-N 2 2 155.245 0.571 10 30 ACEELP Cn1c[nH+]cc1CC[NH2+]CCC#N 401632316 571971649 /nfs/dbraw/zinc/97/16/49/571971649.db2.gz ANRWUSREVZMVIK-UHFFFAOYSA-N 2 2 178.239 0.466 10 30 ACEELP C#CCC[C@H]([NH3+])[C@@H]1CSCC[N@H+]1C 234349794 572003143 /nfs/dbraw/zinc/00/31/43/572003143.db2.gz KGRAVXFNCDRQHC-UWVGGRQHSA-N 2 2 198.335 0.774 10 30 ACEELP C#CCC[C@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234349794 572003146 /nfs/dbraw/zinc/00/31/46/572003146.db2.gz KGRAVXFNCDRQHC-UWVGGRQHSA-N 2 2 198.335 0.774 10 30 ACEELP C=CC[N@@H+]1C[C@H]([NH3+])C(C)(C)C1 642821476 757260683 /nfs/dbraw/zinc/26/06/83/757260683.db2.gz QZYHFDGGWOJEEC-QMMMGPOBSA-N 2 2 154.257 0.842 10 30 ACEELP C=CC[N@H+]1C[C@H]([NH3+])C(C)(C)C1 642821476 757260691 /nfs/dbraw/zinc/26/06/91/757260691.db2.gz QZYHFDGGWOJEEC-QMMMGPOBSA-N 2 2 154.257 0.842 10 30 ACEELP C=CC[N@H+]1C[C@@H]([NH3+])C(C)(C)C1 642821474 757263245 /nfs/dbraw/zinc/26/32/45/757263245.db2.gz QZYHFDGGWOJEEC-MRVPVSSYSA-N 2 2 154.257 0.842 10 30 ACEELP C=CC[N@@H+]1C[C@@H]([NH3+])C(C)(C)C1 642821474 757263221 /nfs/dbraw/zinc/26/32/21/757263221.db2.gz QZYHFDGGWOJEEC-MRVPVSSYSA-N 2 2 154.257 0.842 10 30 ACEELP C=C[C@H](C)[N@H+](CCO)C[C@@H]1CCC[NH2+]1 235078000 572053137 /nfs/dbraw/zinc/05/31/37/572053137.db2.gz OMVVOVGBDFHDSD-QWRGUYRKSA-N 2 2 198.310 0.607 10 30 ACEELP C=C[C@H](C)[N@@H+](CCO)C[C@@H]1CCC[NH2+]1 235078000 572053141 /nfs/dbraw/zinc/05/31/41/572053141.db2.gz OMVVOVGBDFHDSD-QWRGUYRKSA-N 2 2 198.310 0.607 10 30 ACEELP C#C[C@@H](C)[NH2+]Cc1c[nH+]c(C)n1C 689721160 757347060 /nfs/dbraw/zinc/34/70/60/757347060.db2.gz DSOBSRPFNHDSKK-MRVPVSSYSA-N 2 2 177.251 0.840 10 30 ACEELP C#C[C@H](C)[NH2+]Cc1c[nH+]c(C)n1C 689721161 757352459 /nfs/dbraw/zinc/35/24/59/757352459.db2.gz DSOBSRPFNHDSKK-QMMMGPOBSA-N 2 2 177.251 0.840 10 30 ACEELP CCCc1[nH+]ccn1C[C@H]([NH3+])C#N 69964551 572162869 /nfs/dbraw/zinc/16/28/69/572162869.db2.gz JQZKZXJCSYODIL-MRVPVSSYSA-N 2 2 178.239 0.686 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@]1(C)[C@@H](C)OC 712014350 572237108 /nfs/dbraw/zinc/23/71/08/572237108.db2.gz ABSDEHVWNQMITR-VWYCJHECSA-N 2 2 196.294 0.446 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@]1(C)[C@@H](C)OC 712014350 572237110 /nfs/dbraw/zinc/23/71/10/572237110.db2.gz ABSDEHVWNQMITR-VWYCJHECSA-N 2 2 196.294 0.446 10 30 ACEELP CCNC(NCC[NH+]1CCC1)=[NH+]CC 697385141 757428234 /nfs/dbraw/zinc/42/82/34/757428234.db2.gz FSFUDKMKVHGNOD-UHFFFAOYSA-N 2 2 198.314 0.267 10 30 ACEELP C=CCN[C@@]1(C[NH3+])CC[N@@H+](C2CC2)C1 83759138 572388908 /nfs/dbraw/zinc/38/89/08/572388908.db2.gz MQRMWXOMVAWJPY-LLVKDONJSA-N 2 2 195.310 0.328 10 30 ACEELP C=C[C@H](Cn1cc[nH+]c1)[NH2+]C 307658784 572639353 /nfs/dbraw/zinc/63/93/53/572639353.db2.gz SJQLVANCWVKSKP-MRVPVSSYSA-N 2 2 151.213 0.657 10 30 ACEELP C=C(C)C[NH2+]C1(C[NH3+])CSC1 307696157 572679237 /nfs/dbraw/zinc/67/92/37/572679237.db2.gz CPIHLZNDGAOIFN-UHFFFAOYSA-N 2 2 172.297 0.596 10 30 ACEELP C=C[C@@H]([NH2+]C)[C@@H]1C[N@H+]2CCCN1CC2 306664791 572706409 /nfs/dbraw/zinc/70/64/09/572706409.db2.gz SIOGRMVSUWTQRK-MNOVXSKESA-N 2 2 195.310 0.150 10 30 ACEELP C=C[C@@H]([NH2+]C)[C@@H]1C[N@@H+]2CCCN1CC2 306664791 572706413 /nfs/dbraw/zinc/70/64/13/572706413.db2.gz SIOGRMVSUWTQRK-MNOVXSKESA-N 2 2 195.310 0.150 10 30 ACEELP [NH3+]CC[C@@H]1C[NH+]=C2C=CC(=O)C=C21 238553044 573883230 /nfs/dbraw/zinc/88/32/30/573883230.db2.gz VXWAZMNEXVCBDY-SSDOTTSWSA-N 2 2 176.219 0.471 10 30 ACEELP C#CCC[N@@H+](CCO)C[C@@H]1CCC[NH2+]1 236510228 572793984 /nfs/dbraw/zinc/79/39/84/572793984.db2.gz GOCHKGYSXGNDAR-NSHDSACASA-N 2 2 196.294 0.056 10 30 ACEELP C#CCC[N@H+](CCO)C[C@@H]1CCC[NH2+]1 236510228 572793987 /nfs/dbraw/zinc/79/39/87/572793987.db2.gz GOCHKGYSXGNDAR-NSHDSACASA-N 2 2 196.294 0.056 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@H]1CCC[C@H]1OC 86140026 572872412 /nfs/dbraw/zinc/87/24/12/572872412.db2.gz UNFCRQXRJQNUJT-WDEREUQCSA-N 2 2 198.310 0.919 10 30 ACEELP C#CC[NH2+][C@H](C[NH3+])CC(C)(C)OC 234583267 572943822 /nfs/dbraw/zinc/94/38/22/572943822.db2.gz PYWSKAGAGFRCAD-VIFPVBQESA-N 2 2 184.283 0.352 10 30 ACEELP CC(C)[C@@H]1[C@H]([NH3+])[C@H](CC#N)C[N@@H+]1C 259596109 573017832 /nfs/dbraw/zinc/01/78/32/573017832.db2.gz FAOMOOSABQWFMK-OPRDCNLKSA-N 2 2 181.283 0.814 10 30 ACEELP CC(C)[C@@H]1[C@H]([NH3+])[C@H](CC#N)C[N@H+]1C 259596109 573017836 /nfs/dbraw/zinc/01/78/36/573017836.db2.gz FAOMOOSABQWFMK-OPRDCNLKSA-N 2 2 181.283 0.814 10 30 ACEELP CC(C)[C@@H]1[C@@H]([NH3+])[C@H](CC#N)C[N@H+]1C 259596102 573017703 /nfs/dbraw/zinc/01/77/03/573017703.db2.gz FAOMOOSABQWFMK-KXUCPTDWSA-N 2 2 181.283 0.814 10 30 ACEELP C=CC[NH2+]C(C)(C)C[NH2+]C 259034403 573041985 /nfs/dbraw/zinc/04/19/85/573041985.db2.gz UDYVAJVHYNOVQF-UHFFFAOYSA-N 2 2 142.246 0.760 10 30 ACEELP C[N@@H+]1CC[C@@H]([NH3+])[C@H](C#N)CC1 257933636 573042268 /nfs/dbraw/zinc/04/22/68/573042268.db2.gz AZSXIOJCFGUESL-JGVFFNPUSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@@H]([NH3+])[C@H](C#N)CC1 257933636 573042273 /nfs/dbraw/zinc/04/22/73/573042273.db2.gz AZSXIOJCFGUESL-JGVFFNPUSA-N 2 2 153.229 0.179 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@H]1C[C@@H]1[C@@H]1C[C@H]1C 717082063 573054906 /nfs/dbraw/zinc/05/49/06/573054906.db2.gz WFZZLKIHMCMWSX-DDHJBXDOSA-N 2 2 192.306 0.843 10 30 ACEELP C[C@@H]([NH3+])C1CC[NH+]([C@H](C)C#N)CC1 82475143 573061354 /nfs/dbraw/zinc/06/13/54/573061354.db2.gz VONHBNGHVDADHH-RKDXNWHRSA-N 2 2 181.283 0.958 10 30 ACEELP Cc1ccc(N)cc1C=[NH+]NC(N)=[NH2+] 308261558 573113702 /nfs/dbraw/zinc/11/37/02/573113702.db2.gz LGUREDKRFCLZTF-UHFFFAOYSA-N 2 2 191.238 0.185 10 30 ACEELP C[C@H](CC#N)[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88389870 573120562 /nfs/dbraw/zinc/12/05/62/573120562.db2.gz PXMKVBYQKHUUCL-BBBLOLIVSA-N 2 2 179.267 0.440 10 30 ACEELP C[C@H](CC#N)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88389870 573120566 /nfs/dbraw/zinc/12/05/66/573120566.db2.gz PXMKVBYQKHUUCL-BBBLOLIVSA-N 2 2 179.267 0.440 10 30 ACEELP N#CCCCCC([NH3+])[NH3+] 104648294 573121655 /nfs/dbraw/zinc/12/16/55/573121655.db2.gz JPHWOQCURLNAHY-UHFFFAOYSA-N 2 2 127.191 0.314 10 30 ACEELP C[C@H](CC#N)[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 88389872 573125480 /nfs/dbraw/zinc/12/54/80/573125480.db2.gz PXMKVBYQKHUUCL-OPRDCNLKSA-N 2 2 179.267 0.440 10 30 ACEELP C#CCC[C@H](C[NH+](C)C)[NH2+]C 85799062 573148241 /nfs/dbraw/zinc/14/82/41/573148241.db2.gz LUEHHAGRYZDMOR-SECBINFHSA-N 2 2 154.257 0.549 10 30 ACEELP C#CC[N@@H+](C)[C@@H]1CCCC[C@@H]1[NH3+] 238305890 573182869 /nfs/dbraw/zinc/18/28/69/573182869.db2.gz DVTWGCLDPAXSPB-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+](C)[C@@H]1CCCC[C@@H]1[NH3+] 238305890 573182876 /nfs/dbraw/zinc/18/28/76/573182876.db2.gz DVTWGCLDPAXSPB-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C[NH+]1CCC(C[C@H]([NH3+])C#N)CC1 142238744 573189160 /nfs/dbraw/zinc/18/91/60/573189160.db2.gz PCSDBEUVJLNULU-VIFPVBQESA-N 2 2 167.256 0.569 10 30 ACEELP C#C[C@H](C)[NH2+][C@@]1(C[NH3+])CCS[C@@H]1C 235526284 573204762 /nfs/dbraw/zinc/20/47/62/573204762.db2.gz IWGRXGAWCIDOCD-IVZWLZJFSA-N 2 2 198.335 0.821 10 30 ACEELP C=CC[N@H+](C1CC1)[C@H](C)C[NH3+] 132121672 573220906 /nfs/dbraw/zinc/22/09/06/573220906.db2.gz JJLVOXPGDASFBK-MRVPVSSYSA-N 2 2 154.257 0.984 10 30 ACEELP C=CC[N@@H+](C1CC1)[C@H](C)C[NH3+] 132121672 573220911 /nfs/dbraw/zinc/22/09/11/573220911.db2.gz JJLVOXPGDASFBK-MRVPVSSYSA-N 2 2 154.257 0.984 10 30 ACEELP C#CCC[NH2+][C@H]1CCC[N@@H+](CCO)C1 308525163 573234553 /nfs/dbraw/zinc/23/45/53/573234553.db2.gz WZHOGEVOGSABBV-NSHDSACASA-N 2 2 196.294 0.056 10 30 ACEELP C#CCC[NH2+][C@H]1CCC[N@H+](CCO)C1 308525163 573234557 /nfs/dbraw/zinc/23/45/57/573234557.db2.gz WZHOGEVOGSABBV-NSHDSACASA-N 2 2 196.294 0.056 10 30 ACEELP C#CCC[NH2+][C@@H]1CCC[N@@H+](CCO)C1 308525161 573234644 /nfs/dbraw/zinc/23/46/44/573234644.db2.gz WZHOGEVOGSABBV-LLVKDONJSA-N 2 2 196.294 0.056 10 30 ACEELP C#CCC[NH2+][C@@H]1CCC[N@H+](CCO)C1 308525161 573234649 /nfs/dbraw/zinc/23/46/49/573234649.db2.gz WZHOGEVOGSABBV-LLVKDONJSA-N 2 2 196.294 0.056 10 30 ACEELP C[N@@H+]1CC[C@H](CC#N)[C@H]([NH3+])C1 258604339 573235244 /nfs/dbraw/zinc/23/52/44/573235244.db2.gz VFGDEBOQPZDBKL-JGVFFNPUSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@H](CC#N)[C@H]([NH3+])C1 258604339 573235250 /nfs/dbraw/zinc/23/52/50/573235250.db2.gz VFGDEBOQPZDBKL-JGVFFNPUSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@@H+]1CC[C@@H](CC#N)[C@@H]([NH3+])C1 258604353 573238941 /nfs/dbraw/zinc/23/89/41/573238941.db2.gz VFGDEBOQPZDBKL-SFYZADRCSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@@H](CC#N)[C@@H]([NH3+])C1 258604353 573238948 /nfs/dbraw/zinc/23/89/48/573238948.db2.gz VFGDEBOQPZDBKL-SFYZADRCSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@@H+]1CC[C@@H](CC#N)[C@H]([NH3+])C1 258604328 573239009 /nfs/dbraw/zinc/23/90/09/573239009.db2.gz VFGDEBOQPZDBKL-HTQZYQBOSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@@H](CC#N)[C@H]([NH3+])C1 258604328 573239015 /nfs/dbraw/zinc/23/90/15/573239015.db2.gz VFGDEBOQPZDBKL-HTQZYQBOSA-N 2 2 153.229 0.179 10 30 ACEELP CCC[N@H+](CC=O)C1CC[NH2+]CC1 50155300 573243162 /nfs/dbraw/zinc/24/31/62/573243162.db2.gz MVRPKWKHTUDHNV-UHFFFAOYSA-N 2 2 184.283 0.649 10 30 ACEELP CCC[N@@H+](CC=O)C1CC[NH2+]CC1 50155300 573243165 /nfs/dbraw/zinc/24/31/65/573243165.db2.gz MVRPKWKHTUDHNV-UHFFFAOYSA-N 2 2 184.283 0.649 10 30 ACEELP CC[N@H+](CC=O)C1CC[NH2+]CC1 50157835 573245861 /nfs/dbraw/zinc/24/58/61/573245861.db2.gz RMQKDDWUUJKPGR-UHFFFAOYSA-N 2 2 170.256 0.259 10 30 ACEELP CC[N@@H+](CC=O)C1CC[NH2+]CC1 50157835 573245866 /nfs/dbraw/zinc/24/58/66/573245866.db2.gz RMQKDDWUUJKPGR-UHFFFAOYSA-N 2 2 170.256 0.259 10 30 ACEELP CCC(N)=[NH+]OCc1c[nH+]cn1C 308321988 573246615 /nfs/dbraw/zinc/24/66/15/573246615.db2.gz ZFWPDVRBMZRKSG-UHFFFAOYSA-N 2 2 182.227 0.619 10 30 ACEELP Cc1[nH+]c(C[C@H](C#N)C[NH3+])cn1C 259391798 573255492 /nfs/dbraw/zinc/25/54/92/573255492.db2.gz AMEXHCHQJNLSJK-QMMMGPOBSA-N 2 2 178.239 0.370 10 30 ACEELP Cc1[nH+]c(C)n(C)c1C[C@@H]([NH3+])C#N 259398796 573261004 /nfs/dbraw/zinc/26/10/04/573261004.db2.gz BDJBAYYIRDPIJA-MRVPVSSYSA-N 2 2 178.239 0.430 10 30 ACEELP N#CCc1c[nH+]c(C2CC[NH2+]CC2)[nH]1 74273995 573293982 /nfs/dbraw/zinc/29/39/82/573293982.db2.gz RFWISBGTCBLYDQ-UHFFFAOYSA-N 2 2 190.250 0.943 10 30 ACEELP N#CCc1c[nH+]c([C@H]2CCC[NH2+]C2)[nH]1 74273999 573296933 /nfs/dbraw/zinc/29/69/33/573296933.db2.gz JVQVQTIWXDSDSI-QMMMGPOBSA-N 2 2 190.250 0.943 10 30 ACEELP C#C[C@@H](C)[NH2+][C@@](C[NH3+])(COC)C(C)C 166641148 573346019 /nfs/dbraw/zinc/34/60/19/573346019.db2.gz RALFUWLRYIPKOX-MNOVXSKESA-N 2 2 198.310 0.598 10 30 ACEELP C[C@@H](C#N)OCC[NH2+][C@]1(C)CC[NH2+]C1 308557843 573346250 /nfs/dbraw/zinc/34/62/50/573346250.db2.gz UFVZJFIHMKFNQZ-VHSXEESVSA-N 2 2 197.282 0.257 10 30 ACEELP C[C@H]1C[N@@H+](CCO[C@H](C)C#N)C[C@H]1[NH3+] 308561341 573358815 /nfs/dbraw/zinc/35/88/15/573358815.db2.gz WDAYEDJZAHTVHR-IVZWLZJFSA-N 2 2 197.282 0.194 10 30 ACEELP C[C@H]1C[N@H+](CCO[C@H](C)C#N)C[C@H]1[NH3+] 308561341 573358820 /nfs/dbraw/zinc/35/88/20/573358820.db2.gz WDAYEDJZAHTVHR-IVZWLZJFSA-N 2 2 197.282 0.194 10 30 ACEELP C#C[C@H](C)[NH2+][C@](C[NH3+])(COC)C(C)C 166640827 573365452 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NGJODDLHUCKGLV-ZJUUUORDSA-N 2 2 197.282 0.209 10 30 ACEELP C#CC[NH2+]C1(C[NH3+])CCC1 86475230 573452140 /nfs/dbraw/zinc/45/21/40/573452140.db2.gz IIDCXBFXHUGXFA-UHFFFAOYSA-N 2 2 138.214 0.091 10 30 ACEELP C=CC[N@H+]1CC[C@@H]([NH3+])[C@H]1C(C)(C)OC 712125003 571704239 /nfs/dbraw/zinc/70/42/39/571704239.db2.gz SJPRXBAKTPJBBJ-ZJUUUORDSA-N 2 2 198.310 0.999 10 30 ACEELP C=CC[N@@H+]1CC[C@@H]([NH3+])[C@H]1C(C)(C)OC 712125003 571704241 /nfs/dbraw/zinc/70/42/41/571704241.db2.gz SJPRXBAKTPJBBJ-ZJUUUORDSA-N 2 2 198.310 0.999 10 30 ACEELP C#C[C@H]([NH2+]CCC/C(N)=[NH+]/O)C(C)C 300877143 571997527 /nfs/dbraw/zinc/99/75/27/571997527.db2.gz IJSBHXMUOXDGQW-VIFPVBQESA-N 2 2 197.282 0.760 10 30 ACEELP C=CC[N@H+]1CC[C@H](C)[NH2+][C@@H](CCO)C1 219718049 572041842 /nfs/dbraw/zinc/04/18/42/572041842.db2.gz IREXVHYINSGTMX-QWRGUYRKSA-N 2 2 198.310 0.607 10 30 ACEELP C=CC[N@@H+]1CC[C@H](C)[NH2+][C@@H](CCO)C1 219718049 572041845 /nfs/dbraw/zinc/04/18/45/572041845.db2.gz IREXVHYINSGTMX-QWRGUYRKSA-N 2 2 198.310 0.607 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@]1(C)CCO[C@@H]1C 235597758 572041935 /nfs/dbraw/zinc/04/19/35/572041935.db2.gz PEHMNWNTJZURRZ-GHMZBOCLSA-N 2 2 198.310 0.919 10 30 ACEELP C[C@H](C#N)C[NH2+]C[C@@H]1CC[N@H+](C)C1 37484964 572161116 /nfs/dbraw/zinc/16/11/16/572161116.db2.gz ICPJNTASBOTGLY-ZJUUUORDSA-N 2 2 181.283 0.687 10 30 ACEELP C[N@@H+]1CC[C@H](C[NH2+]CCC#N)C1 37485038 572161167 /nfs/dbraw/zinc/16/11/67/572161167.db2.gz NCUQWTODAAIVTQ-SECBINFHSA-N 2 2 167.256 0.441 10 30 ACEELP C[N@H+]1CC[C@H](C[NH2+]CCC#N)C1 37485038 572161170 /nfs/dbraw/zinc/16/11/70/572161170.db2.gz NCUQWTODAAIVTQ-SECBINFHSA-N 2 2 167.256 0.441 10 30 ACEELP C[C@H]([NH2+]CC(C)(C)C#N)C1C[NH2+]C1 686245402 573499208 /nfs/dbraw/zinc/49/92/08/573499208.db2.gz VECKUTRYZAWYTP-QMMMGPOBSA-N 2 2 181.283 0.734 10 30 ACEELP C=C[C@H](C)[NH2+][C@@H]1CC[N@@H+](CCOC)C1 308607594 573499306 /nfs/dbraw/zinc/49/93/06/573499306.db2.gz PVROWSGOQJCDPV-WDEREUQCSA-N 2 2 198.310 0.871 10 30 ACEELP 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ACEELP C=C(C[NH3+])C[N@@H+]1CCO[C@@H](C)[C@@H]1C 306968951 572827920 /nfs/dbraw/zinc/82/79/20/572827920.db2.gz IAZNHPFSXQEXAA-UWVGGRQHSA-N 2 2 184.283 0.611 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 299894125 572844172 /nfs/dbraw/zinc/84/41/72/572844172.db2.gz STXXEHITDOOBAF-DCAQKATOSA-N 2 2 178.279 0.692 10 30 ACEELP C=CCO[C@@H](C)C[NH2+][C@H]1CC[NH2+]C1 308171422 572891994 /nfs/dbraw/zinc/89/19/94/572891994.db2.gz CNSMUHAEXYQYEW-UWVGGRQHSA-N 2 2 184.283 0.529 10 30 ACEELP C=CC[C@@H]([NH3+])Cc1[nH+]ccn1C 128408729 573035118 /nfs/dbraw/zinc/03/51/18/573035118.db2.gz WXSRVGOYYNVMBU-MRVPVSSYSA-N 2 2 165.240 0.866 10 30 ACEELP C[NH2+]CC[NH2+]CCCS 104603128 573063479 /nfs/dbraw/zinc/06/34/79/573063479.db2.gz IQVQIACXGRAUEU-UHFFFAOYSA-N 2 2 148.275 0.115 10 30 ACEELP C=C[C@@H](C)[NH2+][C@H]1CCC[N@H+](CCO)C1 308645305 573596890 /nfs/dbraw/zinc/59/68/90/573596890.db2.gz HEEUGEMDFZALCE-MNOVXSKESA-N 2 2 198.310 0.607 10 30 ACEELP C=C[C@@H](C)[NH2+][C@H]1CCC[N@@H+](CCO)C1 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393668672 573772638 /nfs/dbraw/zinc/77/26/38/573772638.db2.gz PUKWVEHMZPPNEV-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=CC[NH2+]CC[N@@H+](CC)[C@@H]1CCOC1 393668670 573774199 /nfs/dbraw/zinc/77/41/99/573774199.db2.gz PUKWVEHMZPPNEV-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=CC[NH2+]CC[N@H+](CC)[C@@H]1CCOC1 393668670 573774204 /nfs/dbraw/zinc/77/42/04/573774204.db2.gz PUKWVEHMZPPNEV-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=CC[N@@H+](CCO)[C@@H]1CCC[NH2+]C1 308726349 573793463 /nfs/dbraw/zinc/79/34/63/573793463.db2.gz GSXZMAUGLPSRSO-SNVBAGLBSA-N 2 2 184.283 0.219 10 30 ACEELP C=CC[N@H+](CCO)[C@@H]1CCC[NH2+]C1 308726349 573793467 /nfs/dbraw/zinc/79/34/67/573793467.db2.gz GSXZMAUGLPSRSO-SNVBAGLBSA-N 2 2 184.283 0.219 10 30 ACEELP C[N@@H+]1CC[C@H](C[NH2+]CC2(C#N)CC2)C1 258945208 573794026 /nfs/dbraw/zinc/79/40/26/573794026.db2.gz QFOLBKZEBLFICU-SNVBAGLBSA-N 2 2 193.294 0.831 10 30 ACEELP C[N@H+]1CC[C@H](C[NH2+]CC2(C#N)CC2)C1 258945208 573794029 /nfs/dbraw/zinc/79/40/29/573794029.db2.gz QFOLBKZEBLFICU-SNVBAGLBSA-N 2 2 193.294 0.831 10 30 ACEELP Cc1cc([C@H]([NH3+])C[NH3+])ccc1C#N 72200093 573799849 /nfs/dbraw/zinc/79/98/49/573799849.db2.gz GYOAQLUTXUQOQS-SNVBAGLBSA-N 2 2 175.235 0.825 10 30 ACEELP C=CC[NH2+]CC[N@@H+](C)C[C@H](C)OC 393563401 573802654 /nfs/dbraw/zinc/80/26/54/573802654.db2.gz KWXNTSOAUVGIOB-JTQLQIEISA-N 2 2 186.299 0.729 10 30 ACEELP C=CC[NH2+]CC[N@H+](C)C[C@H](C)OC 393563401 573802660 /nfs/dbraw/zinc/80/26/60/573802660.db2.gz KWXNTSOAUVGIOB-JTQLQIEISA-N 2 2 186.299 0.729 10 30 ACEELP CC(C)[C@@H]1C[C@@H]([NH3+])[C@@H](C#N)C[N@H+]1C 259622168 573809907 /nfs/dbraw/zinc/80/99/07/573809907.db2.gz GVCIHVMZNHCPDS-AEJSXWLSSA-N 2 2 181.283 0.814 10 30 ACEELP C=C(C)COCC[NH2+][C@H]1CC[N@@H+](C)C1 131396499 573830118 /nfs/dbraw/zinc/83/01/18/573830118.db2.gz KOZNTPHLTXTWIQ-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=C(C)COCC[NH2+][C@H]1CC[N@H+](C)C1 131396499 573830128 /nfs/dbraw/zinc/83/01/28/573830128.db2.gz KOZNTPHLTXTWIQ-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C#C[C@H](C)[NH2+]C[C@@H](O)C[N@@H+](C)C(C)C 308454119 573853136 /nfs/dbraw/zinc/85/31/36/573853136.db2.gz AVFDFVRVCYHKGN-WDEREUQCSA-N 2 2 198.310 0.299 10 30 ACEELP C#C[C@H](C)[NH2+]C[C@@H](O)C[N@H+](C)C(C)C 308454119 573853139 /nfs/dbraw/zinc/85/31/39/573853139.db2.gz AVFDFVRVCYHKGN-WDEREUQCSA-N 2 2 198.310 0.299 10 30 ACEELP C#C[C@H](C)[NH2+]C[C@H](O)C[N@@H+](C)C(C)C 308454118 573853239 /nfs/dbraw/zinc/85/32/39/573853239.db2.gz AVFDFVRVCYHKGN-QWRGUYRKSA-N 2 2 198.310 0.299 10 30 ACEELP C#C[C@H](C)[NH2+]C[C@H](O)C[N@H+](C)C(C)C 308454118 573853248 /nfs/dbraw/zinc/85/32/48/573853248.db2.gz AVFDFVRVCYHKGN-QWRGUYRKSA-N 2 2 198.310 0.299 10 30 ACEELP C=CC[N@@H+](C)C[C@]1([NH3+])CCOC1 131434347 573871017 /nfs/dbraw/zinc/87/10/17/573871017.db2.gz DCLQADDHKXITHK-SECBINFHSA-N 2 2 170.256 0.222 10 30 ACEELP C=CC[N@H+](C)C[C@]1([NH3+])CCOC1 131434347 573871024 /nfs/dbraw/zinc/87/10/24/573871024.db2.gz DCLQADDHKXITHK-SECBINFHSA-N 2 2 170.256 0.222 10 30 ACEELP NC(=[NH2+])c1occc1NC=[NH2+] 238550549 573871678 /nfs/dbraw/zinc/87/16/78/573871678.db2.gz RFMZBAZGRMKXAO-UHFFFAOYSA-N 2 2 152.157 0.182 10 30 ACEELP C=CC[N@@H+](CC)C[C@H]([NH3+])COC 131518009 573873817 /nfs/dbraw/zinc/87/38/17/573873817.db2.gz YYCNLURPQXGWPU-VIFPVBQESA-N 2 2 172.272 0.468 10 30 ACEELP C=CC[N@H+](CC)C[C@H]([NH3+])COC 131518009 573873824 /nfs/dbraw/zinc/87/38/24/573873824.db2.gz YYCNLURPQXGWPU-VIFPVBQESA-N 2 2 172.272 0.468 10 30 ACEELP C=CC[N@@H+](C)C[C@@H]([NH3+])COC 131455899 573875637 /nfs/dbraw/zinc/87/56/37/573875637.db2.gz JAFFHKKBIWLXSV-MRVPVSSYSA-N 2 2 158.245 0.078 10 30 ACEELP C=CC[N@H+](C)C[C@@H]([NH3+])COC 131455899 573875644 /nfs/dbraw/zinc/87/56/44/573875644.db2.gz JAFFHKKBIWLXSV-MRVPVSSYSA-N 2 2 158.245 0.078 10 30 ACEELP C=CC[N@@H+](CC)C[C@@H]([NH3+])CCOC 131483002 573880779 /nfs/dbraw/zinc/88/07/79/573880779.db2.gz SDLGXZJOHHCYGS-JTQLQIEISA-N 2 2 186.299 0.858 10 30 ACEELP C=CC[N@H+](CC)C[C@@H]([NH3+])CCOC 131483002 573880785 /nfs/dbraw/zinc/88/07/85/573880785.db2.gz SDLGXZJOHHCYGS-JTQLQIEISA-N 2 2 186.299 0.858 10 30 ACEELP C=CC[N@@H+](CC)C[C@@H]1C[NH2+]CCO1 131482347 573880960 /nfs/dbraw/zinc/88/09/60/573880960.db2.gz HVSFODYKRLXFMT-JTQLQIEISA-N 2 2 184.283 0.483 10 30 ACEELP C=CC[N@@H+](CC)C[C@H]1C[NH2+]CCO1 131482580 573881076 /nfs/dbraw/zinc/88/10/76/573881076.db2.gz HVSFODYKRLXFMT-SNVBAGLBSA-N 2 2 184.283 0.483 10 30 ACEELP C[N@@H+]1CCC[C@@H]([C@H]([NH3+])C2(C#N)CC2)C1 259228255 573895416 /nfs/dbraw/zinc/89/54/16/573895416.db2.gz FLFCAECOBMGQQY-ZJUUUORDSA-N 2 2 193.294 0.959 10 30 ACEELP C[N@H+]1CCC[C@@H]([C@H]([NH3+])C2(C#N)CC2)C1 259228255 573895420 /nfs/dbraw/zinc/89/54/20/573895420.db2.gz FLFCAECOBMGQQY-ZJUUUORDSA-N 2 2 193.294 0.959 10 30 ACEELP C=C[C@@H](CO)[NH2+]C[C@H]1CCCC[NH2+]1 717571386 573895595 /nfs/dbraw/zinc/89/55/95/573895595.db2.gz UMTRIDIUROFVAD-VHSXEESVSA-N 2 2 184.283 0.265 10 30 ACEELP C=CC[N@H+](C[C@H]1C[NH2+]CCO1)C(C)C 131595981 573895617 /nfs/dbraw/zinc/89/56/17/573895617.db2.gz OYIOJOWSGJMZEJ-LLVKDONJSA-N 2 2 198.310 0.871 10 30 ACEELP C=CC[N@@H+](C[C@H]1C[NH2+]CCO1)C(C)C 131595981 573895619 /nfs/dbraw/zinc/89/56/19/573895619.db2.gz OYIOJOWSGJMZEJ-LLVKDONJSA-N 2 2 198.310 0.871 10 30 ACEELP C=C[C@H](CO)[NH2+]C[C@H]1CCCC[NH2+]1 717571382 573896096 /nfs/dbraw/zinc/89/60/96/573896096.db2.gz UMTRIDIUROFVAD-NXEZZACHSA-N 2 2 184.283 0.265 10 30 ACEELP C[N@@H+]1CCC[C@H]([C@H]([NH3+])C2(C#N)CC2)C1 259228244 573896279 /nfs/dbraw/zinc/89/62/79/573896279.db2.gz FLFCAECOBMGQQY-UWVGGRQHSA-N 2 2 193.294 0.959 10 30 ACEELP C[N@H+]1CCC[C@H]([C@H]([NH3+])C2(C#N)CC2)C1 259228244 573896284 /nfs/dbraw/zinc/89/62/84/573896284.db2.gz FLFCAECOBMGQQY-UWVGGRQHSA-N 2 2 193.294 0.959 10 30 ACEELP CCC#CC[N@@H+]1CCC[C@@H]1C[NH3+] 238174791 573896468 /nfs/dbraw/zinc/89/64/68/573896468.db2.gz STGPSJLTQDBRHA-SNVBAGLBSA-N 2 2 166.268 0.823 10 30 ACEELP CCC#CC[N@H+]1CCC[C@@H]1C[NH3+] 238174791 573896472 /nfs/dbraw/zinc/89/64/72/573896472.db2.gz STGPSJLTQDBRHA-SNVBAGLBSA-N 2 2 166.268 0.823 10 30 ACEELP CCC#CC[N@@H+]1CCC[C@H]1C[NH3+] 238174819 573896547 /nfs/dbraw/zinc/89/65/47/573896547.db2.gz STGPSJLTQDBRHA-JTQLQIEISA-N 2 2 166.268 0.823 10 30 ACEELP CCC#CC[N@H+]1CCC[C@H]1C[NH3+] 238174819 573896552 /nfs/dbraw/zinc/89/65/52/573896552.db2.gz STGPSJLTQDBRHA-JTQLQIEISA-N 2 2 166.268 0.823 10 30 ACEELP C=C[C@@H](CO)[NH2+]C[C@@H]1CCCC[NH2+]1 717571385 573897834 /nfs/dbraw/zinc/89/78/34/573897834.db2.gz UMTRIDIUROFVAD-UWVGGRQHSA-N 2 2 184.283 0.265 10 30 ACEELP C[N@@H+]1CCC[C@@H]([NH2+]CCCC#N)C1 258998580 573902203 /nfs/dbraw/zinc/90/22/03/573902203.db2.gz YLYSXKZXIYYTPE-SNVBAGLBSA-N 2 2 181.283 0.974 10 30 ACEELP C[N@H+]1CCC[C@@H]([NH2+]CCCC#N)C1 258998580 573902207 /nfs/dbraw/zinc/90/22/07/573902207.db2.gz YLYSXKZXIYYTPE-SNVBAGLBSA-N 2 2 181.283 0.974 10 30 ACEELP C[N@@H+]1CCC[C@H]([NH2+]CCCC#N)C1 258998579 573902441 /nfs/dbraw/zinc/90/24/41/573902441.db2.gz YLYSXKZXIYYTPE-JTQLQIEISA-N 2 2 181.283 0.974 10 30 ACEELP C[N@H+]1CCC[C@H]([NH2+]CCCC#N)C1 258998579 573902445 /nfs/dbraw/zinc/90/24/45/573902445.db2.gz YLYSXKZXIYYTPE-JTQLQIEISA-N 2 2 181.283 0.974 10 30 ACEELP Cc1[nH]c(C[C@H](C#N)C[NH3+])c[nH+]1 259579851 573904640 /nfs/dbraw/zinc/90/46/40/573904640.db2.gz FBPOCTNYTJLGKW-ZETCQYMHSA-N 2 2 164.212 0.359 10 30 ACEELP Cc1[nH]cc(C[C@H](C#N)C[NH3+])[nH+]1 259579851 573904645 /nfs/dbraw/zinc/90/46/45/573904645.db2.gz FBPOCTNYTJLGKW-ZETCQYMHSA-N 2 2 164.212 0.359 10 30 ACEELP C=CC[N@@H+](CCC)C[C@@H]1C[NH2+]CCO1 131543547 573904860 /nfs/dbraw/zinc/90/48/60/573904860.db2.gz ULDJECXGRQFBQD-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=CC[N@H+](CCC)C[C@@H]1C[NH2+]CCO1 131543547 573904862 /nfs/dbraw/zinc/90/48/62/573904862.db2.gz ULDJECXGRQFBQD-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=CC[N@@H+](C[C@@H]([NH3+])COC)C1CC1 131671804 573918559 /nfs/dbraw/zinc/91/85/59/573918559.db2.gz FAGQLVYVPAAFCZ-SECBINFHSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@H+](C[C@@H]([NH3+])COC)C1CC1 131671804 573918567 /nfs/dbraw/zinc/91/85/67/573918567.db2.gz FAGQLVYVPAAFCZ-SECBINFHSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@@H+](C[C@H]([NH3+])COC)C1CC1 131672017 573923484 /nfs/dbraw/zinc/92/34/84/573923484.db2.gz FAGQLVYVPAAFCZ-VIFPVBQESA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@H+](C[C@H]([NH3+])COC)C1CC1 131672017 573923487 /nfs/dbraw/zinc/92/34/87/573923487.db2.gz FAGQLVYVPAAFCZ-VIFPVBQESA-N 2 2 184.283 0.611 10 30 ACEELP Cc1[nH]c(C[C@@H]([NH3+])C#N)[nH+]c1C 259583253 573923920 /nfs/dbraw/zinc/92/39/20/573923920.db2.gz FMXCBFYBWKRYTQ-SSDOTTSWSA-N 2 2 164.212 0.420 10 30 ACEELP C=CC[NH2+]CC[N@@H+](C)C[C@@H](C)OC 393563403 573933420 /nfs/dbraw/zinc/93/34/20/573933420.db2.gz KWXNTSOAUVGIOB-SNVBAGLBSA-N 2 2 186.299 0.729 10 30 ACEELP C=CC[NH2+]CC[N@H+](C)C[C@@H](C)OC 393563403 573933425 /nfs/dbraw/zinc/93/34/25/573933425.db2.gz KWXNTSOAUVGIOB-SNVBAGLBSA-N 2 2 186.299 0.729 10 30 ACEELP C#CC[N@@H+](C)C[C@]1(COC)CC[NH2+]C1 308468956 573939881 /nfs/dbraw/zinc/93/98/81/573939881.db2.gz HYPBWFMEBBPBLF-NSHDSACASA-N 2 2 196.294 0.178 10 30 ACEELP C#CC[N@H+](C)C[C@]1(COC)CC[NH2+]C1 308468956 573939890 /nfs/dbraw/zinc/93/98/90/573939890.db2.gz HYPBWFMEBBPBLF-NSHDSACASA-N 2 2 196.294 0.178 10 30 ACEELP C[C@H](CC#N)[NH2+]CCc1[nH+]ccn1C 45134457 573951387 /nfs/dbraw/zinc/95/13/87/573951387.db2.gz JGKLHTZCAQXIQR-SECBINFHSA-N 2 2 192.266 0.854 10 30 ACEELP C[C@]([NH3+])(C#N)CCC[NH+]1CCOCC1 45306707 573967541 /nfs/dbraw/zinc/96/75/41/573967541.db2.gz UFBNDLQVEDBIIA-SNVBAGLBSA-N 2 2 197.282 0.340 10 30 ACEELP C[C@@]([NH3+])(C#N)CCC[NH+]1CCOCC1 45306709 573969453 /nfs/dbraw/zinc/96/94/53/573969453.db2.gz UFBNDLQVEDBIIA-JTQLQIEISA-N 2 2 197.282 0.340 10 30 ACEELP C[N@@H+]1CC[C@@H]([NH2+]CCCC#N)C1 42547457 573976327 /nfs/dbraw/zinc/97/63/27/573976327.db2.gz KQZHMFPBNBCAAQ-SECBINFHSA-N 2 2 167.256 0.584 10 30 ACEELP C[N@H+]1CC[C@@H]([NH2+]CCCC#N)C1 42547457 573976334 /nfs/dbraw/zinc/97/63/34/573976334.db2.gz KQZHMFPBNBCAAQ-SECBINFHSA-N 2 2 167.256 0.584 10 30 ACEELP C[NH2+][C@@H](C=O)[C@@H]1CCC[N@H+](C)C1 259256070 573978568 /nfs/dbraw/zinc/97/85/68/573978568.db2.gz HKEZQSSAQJQJPO-BDAKNGLRSA-N 2 2 170.256 0.115 10 30 ACEELP C[NH2+][C@H](C=O)[C@H]1CCC[N@H+](C)C1 259256074 573979928 /nfs/dbraw/zinc/97/99/28/573979928.db2.gz HKEZQSSAQJQJPO-DTWKUNHWSA-N 2 2 170.256 0.115 10 30 ACEELP N#CCC[NH2+]C[C@@H]1CCC[NH2+]C1 87646245 573992864 /nfs/dbraw/zinc/99/28/64/573992864.db2.gz FGNWTWFGSQVJDM-SECBINFHSA-N 2 2 167.256 0.489 10 30 ACEELP N#C[C@H]1CCC[C@H]1[NH2+]C1CC([NH3+])C1 87651908 573997531 /nfs/dbraw/zinc/99/75/31/573997531.db2.gz CTRVJKNCHKXKON-SEZDTBSWSA-N 2 2 179.267 0.758 10 30 ACEELP N#C[C@@H]1CCC[C@@H]1[NH2+]C1CC([NH3+])C1 87651911 573993525 /nfs/dbraw/zinc/99/35/25/573993525.db2.gz CTRVJKNCHKXKON-NFTFJBJSSA-N 2 2 179.267 0.758 10 30 ACEELP N#C[C@H]1CCC[C@@H]1[NH2+]C1CC([NH3+])C1 87651910 573993549 /nfs/dbraw/zinc/99/35/49/573993549.db2.gz CTRVJKNCHKXKON-WOOKNIGNSA-N 2 2 179.267 0.758 10 30 ACEELP C[C@@H](C#N)C[NH2+]C1CC([NH3+])C1 87651890 573994690 /nfs/dbraw/zinc/99/46/90/573994690.db2.gz WGWNDWNXNVFSLH-KKMMWDRVSA-N 2 2 153.229 0.225 10 30 ACEELP C[C@H](C#N)C[N@H+](C)C1CC([NH3+])C1 87653387 574000442 /nfs/dbraw/zinc/00/04/42/574000442.db2.gz OOCRXEXUZGNASH-AFPNSQJFSA-N 2 2 167.256 0.568 10 30 ACEELP C[C@H](C#N)C[N@@H+](C)C1CC([NH3+])C1 87653387 574000445 /nfs/dbraw/zinc/00/04/45/574000445.db2.gz OOCRXEXUZGNASH-AFPNSQJFSA-N 2 2 167.256 0.568 10 30 ACEELP C[C@@H](CC#N)[N@H+](C)C1CC([NH3+])C1 87653536 574002677 /nfs/dbraw/zinc/00/26/77/574002677.db2.gz DIHQTHIFBUVXFX-UEJVZZJDSA-N 2 2 167.256 0.710 10 30 ACEELP C[C@@H](CC#N)[N@@H+](C)C1CC([NH3+])C1 87653536 574002680 /nfs/dbraw/zinc/00/26/80/574002680.db2.gz DIHQTHIFBUVXFX-UEJVZZJDSA-N 2 2 167.256 0.710 10 30 ACEELP C[C@H](C#N)C[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 85283476 574027610 /nfs/dbraw/zinc/02/76/10/574027610.db2.gz HDAAUOZLPLKQRB-OPRDCNLKSA-N 2 2 179.267 0.297 10 30 ACEELP C[C@H]([NH3+])C[N@H+](C)CCCC#N 393607120 574027961 /nfs/dbraw/zinc/02/79/61/574027961.db2.gz ZMKXQAKXAKWUIB-QMMMGPOBSA-N 2 2 155.245 0.569 10 30 ACEELP C[C@H]([NH3+])C[N@@H+](C)CCCC#N 393607120 574027963 /nfs/dbraw/zinc/02/79/63/574027963.db2.gz ZMKXQAKXAKWUIB-QMMMGPOBSA-N 2 2 155.245 0.569 10 30 ACEELP C[C@@H](C#N)C[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 85283474 574027977 /nfs/dbraw/zinc/02/79/77/574027977.db2.gz HDAAUOZLPLKQRB-LPEHRKFASA-N 2 2 179.267 0.297 10 30 ACEELP C[C@@H](C#N)C[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 85283474 574027980 /nfs/dbraw/zinc/02/79/80/574027980.db2.gz HDAAUOZLPLKQRB-LPEHRKFASA-N 2 2 179.267 0.297 10 30 ACEELP CC[C@@H]1[C@H]2C[NH2+]C[C@@H]2C[N@@H+]1CCC#N 85287385 574028028 /nfs/dbraw/zinc/02/80/28/574028028.db2.gz QLJAZNCKAXORTI-OUAUKWLOSA-N 2 2 193.294 0.830 10 30 ACEELP CC[C@@H]1[C@H]2C[NH2+]C[C@@H]2C[N@H+]1CCC#N 85287385 574028029 /nfs/dbraw/zinc/02/80/29/574028029.db2.gz QLJAZNCKAXORTI-OUAUKWLOSA-N 2 2 193.294 0.830 10 30 ACEELP CC[C@@H]1[C@@H]2C[NH2+]C[C@@H]2C[N@@H+]1CCC#N 85287382 574028040 /nfs/dbraw/zinc/02/80/40/574028040.db2.gz QLJAZNCKAXORTI-GMTAPVOTSA-N 2 2 193.294 0.830 10 30 ACEELP CC[C@@H]1[C@@H]2C[NH2+]C[C@@H]2C[N@H+]1CCC#N 85287382 574028043 /nfs/dbraw/zinc/02/80/43/574028043.db2.gz QLJAZNCKAXORTI-GMTAPVOTSA-N 2 2 193.294 0.830 10 30 ACEELP C[C@@H]([NH3+])C[N@H+](C)CCCC#N 393607119 574028074 /nfs/dbraw/zinc/02/80/74/574028074.db2.gz ZMKXQAKXAKWUIB-MRVPVSSYSA-N 2 2 155.245 0.569 10 30 ACEELP C[C@@H]([NH3+])C[N@@H+](C)CCCC#N 393607119 574028076 /nfs/dbraw/zinc/02/80/76/574028076.db2.gz ZMKXQAKXAKWUIB-MRVPVSSYSA-N 2 2 155.245 0.569 10 30 ACEELP CC[C@@H](CC#N)[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 85283521 574028219 /nfs/dbraw/zinc/02/82/19/574028219.db2.gz UBEMECDHHRVGDC-AXFHLTTASA-N 2 2 193.294 0.830 10 30 ACEELP CC[C@@H](CC#N)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 85283521 574028220 /nfs/dbraw/zinc/02/82/20/574028220.db2.gz UBEMECDHHRVGDC-AXFHLTTASA-N 2 2 193.294 0.830 10 30 ACEELP C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2C[N@@H+]1CCC#N 85285533 574028422 /nfs/dbraw/zinc/02/84/22/574028422.db2.gz OYNOPTJHLPBTJM-BBBLOLIVSA-N 2 2 179.267 0.440 10 30 ACEELP C[C@@H]1[C@@H]2C[NH2+]C[C@@H]2C[N@H+]1CCC#N 85285533 574028423 /nfs/dbraw/zinc/02/84/23/574028423.db2.gz OYNOPTJHLPBTJM-BBBLOLIVSA-N 2 2 179.267 0.440 10 30 ACEELP CC1(C)[C@@H]2C[NH2+]C[C@@H]2C[N@@H+]1CCC#N 85289148 574029349 /nfs/dbraw/zinc/02/93/49/574029349.db2.gz RLSZIVZTIZJDLR-NXEZZACHSA-N 2 2 193.294 0.830 10 30 ACEELP CC1(C)[C@@H]2C[NH2+]C[C@@H]2C[N@H+]1CCC#N 85289148 574029350 /nfs/dbraw/zinc/02/93/50/574029350.db2.gz RLSZIVZTIZJDLR-NXEZZACHSA-N 2 2 193.294 0.830 10 30 ACEELP N/C(=[NH+]\O)C1CC[NH+](CCF)CC1 87775681 574031786 /nfs/dbraw/zinc/03/17/86/574031786.db2.gz OPQOMJBIWRJWCA-UHFFFAOYSA-N 2 2 189.234 0.414 10 30 ACEELP C[C@@H]([NH3+])[C@H]([NH3+])c1cccc(C#N)c1 306989376 574039051 /nfs/dbraw/zinc/03/90/51/574039051.db2.gz HFIUQJFOXFLUOO-XCBNKYQSSA-N 2 2 175.235 0.905 10 30 ACEELP C[C@H](CC[NH+](C)C)[NH2+]CCC#N 49557630 574043452 /nfs/dbraw/zinc/04/34/52/574043452.db2.gz MHMJEBSKBIIDRS-SECBINFHSA-N 2 2 169.272 0.830 10 30 ACEELP C#CC[N@H+](C)Cc1c[nH+]ccc1N 1209730280 762322561 /nfs/dbraw/zinc/32/25/61/762322561.db2.gz FBZVALJFLCZZAD-UHFFFAOYSA-N 2 2 175.235 0.559 10 30 ACEELP C#CC[N@@H+](C)Cc1c[nH+]ccc1N 1209730280 762322555 /nfs/dbraw/zinc/32/25/55/762322555.db2.gz FBZVALJFLCZZAD-UHFFFAOYSA-N 2 2 175.235 0.559 10 30 ACEELP C=C[C@@H](O)C[N@@H+](C)C[C@@H]1CCC[NH2+]1 1246052750 765154099 /nfs/dbraw/zinc/15/40/99/765154099.db2.gz NZZGWDMBAFAFGP-VHSXEESVSA-N 2 2 184.283 0.217 10 30 ACEELP C=C[C@@H](O)C[N@H+](C)C[C@@H]1CCC[NH2+]1 1246052750 765154109 /nfs/dbraw/zinc/15/41/09/765154109.db2.gz NZZGWDMBAFAFGP-VHSXEESVSA-N 2 2 184.283 0.217 10 30 ACEELP C=C[C@H](O)C[N@@H+](C)C[C@@H]1CCC[NH2+]1 1246052749 765154816 /nfs/dbraw/zinc/15/48/16/765154816.db2.gz NZZGWDMBAFAFGP-UWVGGRQHSA-N 2 2 184.283 0.217 10 30 ACEELP C=C[C@H](O)C[N@H+](C)C[C@@H]1CCC[NH2+]1 1246052749 765154831 /nfs/dbraw/zinc/15/48/31/765154831.db2.gz NZZGWDMBAFAFGP-UWVGGRQHSA-N 2 2 184.283 0.217 10 30 ACEELP N#CCC1C[NH+](C2CC[NH2+]CC2)C1 1246536674 765278760 /nfs/dbraw/zinc/27/87/60/765278760.db2.gz VZHDKWXAHDHEOC-UHFFFAOYSA-N 2 2 179.267 0.584 10 30 ACEELP C[C@H]1C[C@@H]([NH+]2CC(CC#N)C2)CC[NH2+]1 1246534092 765276749 /nfs/dbraw/zinc/27/67/49/765276749.db2.gz GLHIWPMZQBBUJM-ONGXEEELSA-N 2 2 193.294 0.972 10 30 ACEELP C[C@@H]1C[C@H]([NH+]2CC(CC#N)C2)CC[NH2+]1 1246534091 765278904 /nfs/dbraw/zinc/27/89/04/765278904.db2.gz GLHIWPMZQBBUJM-MWLCHTKSSA-N 2 2 193.294 0.972 10 30 ACEELP C[C@H]1C[C@H]([NH+]2CC(CC#N)C2)CC[NH2+]1 1246534085 765279651 /nfs/dbraw/zinc/27/96/51/765279651.db2.gz GLHIWPMZQBBUJM-GXSJLCMTSA-N 2 2 193.294 0.972 10 30 ACEELP C[C@@H]1C[C@@H]([NH+]2CC(CC#N)C2)CC[NH2+]1 1246534090 765283558 /nfs/dbraw/zinc/28/35/58/765283558.db2.gz GLHIWPMZQBBUJM-KOLCDFICSA-N 2 2 193.294 0.972 10 30 ACEELP C=C[C@H](O)C[NH2+]CCn1cc[nH+]c1 1253564844 767218688 /nfs/dbraw/zinc/21/86/88/767218688.db2.gz IPHWTBVLCWMKTQ-VIFPVBQESA-N 2 2 181.239 0.020 10 30 ACEELP C=C[C@@H](O)C[NH2+]CCn1cc[nH+]c1 1253564836 767219428 /nfs/dbraw/zinc/21/94/28/767219428.db2.gz IPHWTBVLCWMKTQ-SECBINFHSA-N 2 2 181.239 0.020 10 30 ACEELP C=CC[N@@H+](C)C[C@H](C)[NH3+] 84426008 1169115635 /nfs/dbraw/zinc/11/56/35/1169115635.db2.gz IZQICHMRTDKKSU-ZETCQYMHSA-N 2 2 128.219 0.451 10 30 ACEELP C=CC[N@H+](C)C[C@H](C)[NH3+] 84426008 1169115640 /nfs/dbraw/zinc/11/56/40/1169115640.db2.gz IZQICHMRTDKKSU-ZETCQYMHSA-N 2 2 128.219 0.451 10 30 ACEELP C=CC[N@H+](C)C[C@@H](C)[NH3+] 84426009 1169115876 /nfs/dbraw/zinc/11/58/76/1169115876.db2.gz IZQICHMRTDKKSU-SSDOTTSWSA-N 2 2 128.219 0.451 10 30 ACEELP C=CC[N@@H+](C)C[C@@H](C)[NH3+] 84426009 1169115872 /nfs/dbraw/zinc/11/58/72/1169115872.db2.gz IZQICHMRTDKKSU-SSDOTTSWSA-N 2 2 128.219 0.451 10 30 ACEELP C#CC[NH+]1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1 702332606 673979980 /nfs/dbraw/zinc/97/99/80/673979980.db2.gz QNBSQDRSKPHGPO-MNOVXSKESA-N 2 2 178.279 0.503 10 30 ACEELP C#CC[NH+]1C[C@H]2C[N@H+](C)C[C@@]2(C)C1 702332606 673979981 /nfs/dbraw/zinc/97/99/81/673979981.db2.gz QNBSQDRSKPHGPO-MNOVXSKESA-N 2 2 178.279 0.503 10 30 ACEELP C#CC[N@H+]1C[C@H]2C[NH+](C)C[C@@]2(C)C1 702332606 673979982 /nfs/dbraw/zinc/97/99/82/673979982.db2.gz QNBSQDRSKPHGPO-MNOVXSKESA-N 2 2 178.279 0.503 10 30 ACEELP C#CC[N@@H+]1C[C@H]2C[NH+](C)C[C@@]2(C)C1 702332606 673979983 /nfs/dbraw/zinc/97/99/83/673979983.db2.gz QNBSQDRSKPHGPO-MNOVXSKESA-N 2 2 178.279 0.503 10 30 ACEELP C#CC[NH+]1C[C@]2(C)C[N@H+](C)C[C@]2(C)C1 707873174 673990506 /nfs/dbraw/zinc/99/05/06/673990506.db2.gz WKFXSBQOAMLVDG-TXEJJXNPSA-N 2 2 192.306 0.893 10 30 ACEELP C#CC[NH+]1C[C@]2(C)C[N@@H+](C)C[C@]2(C)C1 707873174 673990509 /nfs/dbraw/zinc/99/05/09/673990509.db2.gz WKFXSBQOAMLVDG-TXEJJXNPSA-N 2 2 192.306 0.893 10 30 ACEELP C#CC[N@@H+]1C[C@]2(C)C[NH+](C)C[C@]2(C)C1 707873174 673990512 /nfs/dbraw/zinc/99/05/12/673990512.db2.gz WKFXSBQOAMLVDG-TXEJJXNPSA-N 2 2 192.306 0.893 10 30 ACEELP C#CC[N@H+]1C[C@]2(C)C[NH+](C)C[C@]2(C)C1 707873174 673990515 /nfs/dbraw/zinc/99/05/15/673990515.db2.gz WKFXSBQOAMLVDG-TXEJJXNPSA-N 2 2 192.306 0.893 10 30 ACEELP C#CC[NH+]1C[C@@]2(C)C[NH+](C)C[C@]2(C)C1 707873179 673990559 /nfs/dbraw/zinc/99/05/59/673990559.db2.gz WKFXSBQOAMLVDG-VXGBXAGGSA-N 2 2 192.306 0.893 10 30 ACEELP C#CC[NH+]1C[C@]2(C)C[NH+](C)C[C@@]2(C)C1 707873171 673990637 /nfs/dbraw/zinc/99/06/37/673990637.db2.gz WKFXSBQOAMLVDG-RYUDHWBXSA-N 2 2 192.306 0.893 10 30 ACEELP CC#CC[N@H+]1C[C@@H]2C[NH+](C)C[C@]2(C)C1 933732862 674055906 /nfs/dbraw/zinc/05/59/06/674055906.db2.gz CRESTJZEPZMJDM-NWDGAFQWSA-N 2 2 192.306 0.893 10 30 ACEELP CC#CC[NH+]1C[C@@H]2C[N@H+](C)C[C@]2(C)C1 933732862 674055907 /nfs/dbraw/zinc/05/59/07/674055907.db2.gz CRESTJZEPZMJDM-NWDGAFQWSA-N 2 2 192.306 0.893 10 30 ACEELP CC#CC[NH+]1C[C@@H]2C[N@@H+](C)C[C@]2(C)C1 933732862 674055908 /nfs/dbraw/zinc/05/59/08/674055908.db2.gz CRESTJZEPZMJDM-NWDGAFQWSA-N 2 2 192.306 0.893 10 30 ACEELP CC#CC[N@@H+]1C[C@@H]2C[NH+](C)C[C@]2(C)C1 933732862 674055905 /nfs/dbraw/zinc/05/59/05/674055905.db2.gz CRESTJZEPZMJDM-NWDGAFQWSA-N 2 2 192.306 0.893 10 30 ACEELP C#C[C@@H](C)[NH2+]C[C@@H](O)C[NH+](CC)CC 166694071 1169277641 /nfs/dbraw/zinc/27/76/41/1169277641.db2.gz IFIKSUCPGOJCKO-GHMZBOCLSA-N 2 2 198.310 0.300 10 30 ACEELP C#C[C@@H](C)[NH2+]C[C@H](O)C[NH+](CC)CC 166694163 1169277939 /nfs/dbraw/zinc/27/79/39/1169277939.db2.gz IFIKSUCPGOJCKO-MNOVXSKESA-N 2 2 198.310 0.300 10 30 ACEELP C#C[C@H](C)[NH2+]C[C@H](O)C[NH+](CC)CC 166693984 1169279345 /nfs/dbraw/zinc/27/93/45/1169279345.db2.gz IFIKSUCPGOJCKO-QWRGUYRKSA-N 2 2 198.310 0.300 10 30 ACEELP C#C[C@H](C)[NH2+]C[C@@H](O)C[NH+](CC)CC 166693884 1169279920 /nfs/dbraw/zinc/27/99/20/1169279920.db2.gz IFIKSUCPGOJCKO-WDEREUQCSA-N 2 2 198.310 0.300 10 30 ACEELP SCC[NH2+][C@H]1CCC[NH2+]C1 212098570 1169329718 /nfs/dbraw/zinc/32/97/18/1169329718.db2.gz WOOFQTYIPDDVLV-ZETCQYMHSA-N 2 2 160.286 0.258 10 30 ACEELP SCC[NH2+][C@@H]1CCC[NH2+]C1 212098648 1169331246 /nfs/dbraw/zinc/33/12/46/1169331246.db2.gz WOOFQTYIPDDVLV-SSDOTTSWSA-N 2 2 160.286 0.258 10 30 ACEELP C[NH+]1CCC([NH+]2CC(CC#N)C2)CC1 1256201986 1169964239 /nfs/dbraw/zinc/96/42/39/1169964239.db2.gz PSBIFPTWRJDJGV-UHFFFAOYSA-N 2 2 193.294 0.926 10 30 ACEELP CC#CC[N@@H+]1C[C@H]2C[NH+](C)C[C@@]2(C)C1 1473841796 1170598639 /nfs/dbraw/zinc/59/86/39/1170598639.db2.gz CRESTJZEPZMJDM-NEPJUHHUSA-N 2 2 192.306 0.893 10 30 ACEELP CC#CC[N@H+]1C[C@H]2C[NH+](C)C[C@@]2(C)C1 1473841796 1170598643 /nfs/dbraw/zinc/59/86/43/1170598643.db2.gz CRESTJZEPZMJDM-NEPJUHHUSA-N 2 2 192.306 0.893 10 30 ACEELP CC#CC[NH+]1C[C@H]2C[N@H+](C)C[C@@]2(C)C1 1473841796 1170598647 /nfs/dbraw/zinc/59/86/47/1170598647.db2.gz CRESTJZEPZMJDM-NEPJUHHUSA-N 2 2 192.306 0.893 10 30 ACEELP CC#CC[NH+]1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1 1473841796 1170598650 /nfs/dbraw/zinc/59/86/50/1170598650.db2.gz CRESTJZEPZMJDM-NEPJUHHUSA-N 2 2 192.306 0.893 10 30 ACEELP C=CC[NH2+]CCC/C(N)=[NH+]\O 70603603 571682411 /nfs/dbraw/zinc/68/24/11/571682411.db2.gz KKRNKEGYOCYJTB-UHFFFAOYSA-N 2 2 157.217 0.289 10 30 ACEELP CCc1[nH+]ccn1CC[NH2+]CCC#N 213790523 571674081 /nfs/dbraw/zinc/67/40/81/571674081.db2.gz TXKRACSBZJEZMZ-UHFFFAOYSA-N 2 2 192.266 0.949 10 30 ACEELP C=CCC[NH2+]C[C@@H]1C[N@@H+](C)CCN1C 70592461 571674742 /nfs/dbraw/zinc/67/47/42/571674742.db2.gz NVKIGEDFLBVGJX-LLVKDONJSA-N 2 2 197.326 0.398 10 30 ACEELP C=CCC[NH2+]C[C@@H]1C[N@H+](C)CCN1C 70592461 571674743 /nfs/dbraw/zinc/67/47/43/571674743.db2.gz NVKIGEDFLBVGJX-LLVKDONJSA-N 2 2 197.326 0.398 10 30 ACEELP CCOCC[NH2+]CCC/C(N)=[NH+]/O 70603399 571679232 /nfs/dbraw/zinc/67/92/32/571679232.db2.gz JOXRZRNVASITJV-UHFFFAOYSA-N 2 2 189.259 0.139 10 30 ACEELP N/C(CCC[NH2+]C1CC1)=[NH+]/O 70603465 571679299 /nfs/dbraw/zinc/67/92/99/571679299.db2.gz CCFUIOGLOMKZFJ-UHFFFAOYSA-N 2 2 157.217 0.265 10 30 ACEELP CC[NH2+]CCCC/C(N)=[NH+]/O 70603497 571679573 /nfs/dbraw/zinc/67/95/73/571679573.db2.gz VQRSJIBOAYLBHV-UHFFFAOYSA-N 2 2 159.233 0.513 10 30 ACEELP CC(C)[NH2+]CCCC/C(N)=[NH+]/O 70603476 571679676 /nfs/dbraw/zinc/67/96/76/571679676.db2.gz GRUCVSOBMQYXMV-UHFFFAOYSA-N 2 2 173.260 0.901 10 30 ACEELP N/C(CCCC[NH2+]C1CC1)=[NH+]/O 70603455 571680142 /nfs/dbraw/zinc/68/01/42/571680142.db2.gz OOGBBIPKVCXWFA-UHFFFAOYSA-N 2 2 171.244 0.655 10 30 ACEELP CC(C)[NH2+]CCC/C(N)=[NH+]\O 70603486 571680344 /nfs/dbraw/zinc/68/03/44/571680344.db2.gz UJZYPXWMANLMLT-UHFFFAOYSA-N 2 2 159.233 0.511 10 30 ACEELP COCCC[NH2+]CCC/C(N)=[NH+]/O 70605021 571681165 /nfs/dbraw/zinc/68/11/65/571681165.db2.gz ILKWAXRCABRPDD-UHFFFAOYSA-N 2 2 189.259 0.139 10 30 ACEELP N/C(CCC[NH2+]Cc1ccco1)=[NH+]/O 70604531 571681249 /nfs/dbraw/zinc/68/12/49/571681249.db2.gz MWMYMHBSSOSFQU-UHFFFAOYSA-N 2 2 197.238 0.896 10 30 ACEELP C=CC[NH2+]CCCC/C(N)=[NH+]\O 70603587 571681513 /nfs/dbraw/zinc/68/15/13/571681513.db2.gz DXPKXJHOXXFYHB-UHFFFAOYSA-N 2 2 171.244 0.679 10 30 ACEELP COC[C@H](C)[NH2+]CCC/C(N)=[NH+]/O 70603984 571681689 /nfs/dbraw/zinc/68/16/89/571681689.db2.gz GZIOXVQYMWOHFM-ZETCQYMHSA-N 2 2 189.259 0.138 10 30 ACEELP CC(C)C[NH2+]CCC/C(N)=[NH+]\O 70603772 571681704 /nfs/dbraw/zinc/68/17/04/571681704.db2.gz LAMYVILIRLMNKZ-UHFFFAOYSA-N 2 2 173.260 0.759 10 30 ACEELP CC(C)(C)[NH2+]CCC/C(N)=[NH+]\O 70604542 571681907 /nfs/dbraw/zinc/68/19/07/571681907.db2.gz MAYQXTODYNVVMT-UHFFFAOYSA-N 2 2 173.260 0.901 10 30 ACEELP C#CC[NH2+]CCCC/C(N)=[NH+]\O 70603566 571681725 /nfs/dbraw/zinc/68/17/25/571681725.db2.gz DINQBRRTOUYTPB-UHFFFAOYSA-N 2 2 169.228 0.126 10 30 ACEELP N/C(CCC[NH2+]CC1CCC1)=[NH+]/O 70605078 571681815 /nfs/dbraw/zinc/68/18/15/571681815.db2.gz ZVGZAUQMPDWDRG-UHFFFAOYSA-N 2 2 185.271 0.903 10 30 ACEELP C[C@H]([NH2+]CCC/C(N)=[NH+]/O)C1CC1 70605493 571681952 /nfs/dbraw/zinc/68/19/52/571681952.db2.gz DACGEYFBPRGESC-ZETCQYMHSA-N 2 2 185.271 0.901 10 30 ACEELP CCC[NH2+]CCCC/C(N)=[NH+]/O 70604508 571682162 /nfs/dbraw/zinc/68/21/62/571682162.db2.gz QPPCUDCZKPZPCK-UHFFFAOYSA-N 2 2 173.260 0.903 10 30 ACEELP N/C(CCCC[NH2+]CC1CC1)=[NH+]/O 70603807 571682182 /nfs/dbraw/zinc/68/21/82/571682182.db2.gz IAGRZRWKJKLFEL-UHFFFAOYSA-N 2 2 185.271 0.903 10 30 ACEELP CC[C@H](C)[NH2+]CCC/C(N)=[NH+]\O 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C#CC[N@H+](CCC)[C@@H]1CC[NH2+]C1 70902837 571738555 /nfs/dbraw/zinc/73/85/55/571738555.db2.gz QPIONTDQVVJCPW-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@@H+](CCC)[C@H]1CC[NH2+]C1 70902841 571738924 /nfs/dbraw/zinc/73/89/24/571738924.db2.gz QPIONTDQVVJCPW-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@H+](CCC)[C@H]1CC[NH2+]C1 70902841 571738925 /nfs/dbraw/zinc/73/89/25/571738925.db2.gz QPIONTDQVVJCPW-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C[NH2+]C[C@H]1CC[N@@H+]([C@H](C)CC#N)C1 70800060 571755229 /nfs/dbraw/zinc/75/52/29/571755229.db2.gz QUJSIDKWZXQCCY-NXEZZACHSA-N 2 2 181.283 0.830 10 30 ACEELP C[NH2+]C[C@H]1CC[N@H+]([C@H](C)CC#N)C1 70800060 571755234 /nfs/dbraw/zinc/75/52/34/571755234.db2.gz QUJSIDKWZXQCCY-NXEZZACHSA-N 2 2 181.283 0.830 10 30 ACEELP C[NH+]1CC[C@H](C[N@H+](C)CCC=O)C1 70822712 571758270 /nfs/dbraw/zinc/75/82/70/571758270.db2.gz CZCJEXVAGISULV-SNVBAGLBSA-N 2 2 184.283 0.459 10 30 ACEELP C[NH+]1CC[C@H](C[N@@H+](C)CCC=O)C1 70822712 571758272 /nfs/dbraw/zinc/75/82/72/571758272.db2.gz CZCJEXVAGISULV-SNVBAGLBSA-N 2 2 184.283 0.459 10 30 ACEELP C[NH2+]C[C@H]1CC[N@H+](C[C@H](C)C#N)C1 70800025 571756339 /nfs/dbraw/zinc/75/63/39/571756339.db2.gz CPVGSYDNHHISML-NXEZZACHSA-N 2 2 181.283 0.687 10 30 ACEELP C[NH2+]C[C@H]1CC[N@@H+](C[C@H](C)C#N)C1 70800025 571756343 /nfs/dbraw/zinc/75/63/43/571756343.db2.gz CPVGSYDNHHISML-NXEZZACHSA-N 2 2 181.283 0.687 10 30 ACEELP C[NH2+]C[C@H]1CC[N@H+](CCC#N)C1 70800017 571757147 /nfs/dbraw/zinc/75/71/47/571757147.db2.gz MLELYTDLPWPBKV-SECBINFHSA-N 2 2 167.256 0.441 10 30 ACEELP C[NH2+]C[C@H]1CC[N@@H+](CCC#N)C1 70800017 571757150 /nfs/dbraw/zinc/75/71/50/571757150.db2.gz MLELYTDLPWPBKV-SECBINFHSA-N 2 2 167.256 0.441 10 30 ACEELP C[NH2+]C[C@H]1CC[N@H+](C[C@@H](C)C#N)C1 70800028 571757341 /nfs/dbraw/zinc/75/73/41/571757341.db2.gz CPVGSYDNHHISML-VHSXEESVSA-N 2 2 181.283 0.687 10 30 ACEELP C[NH2+]C[C@H]1CC[N@@H+](C[C@@H](C)C#N)C1 70800028 571757345 /nfs/dbraw/zinc/75/73/45/571757345.db2.gz CPVGSYDNHHISML-VHSXEESVSA-N 2 2 181.283 0.687 10 30 ACEELP C[NH2+]C[C@H]1CC[N@@H+]([C@@H](C)CC#N)C1 70800058 571757531 /nfs/dbraw/zinc/75/75/31/571757531.db2.gz QUJSIDKWZXQCCY-VHSXEESVSA-N 2 2 181.283 0.830 10 30 ACEELP C[NH2+]C[C@H]1CC[N@H+]([C@@H](C)CC#N)C1 70800058 571757534 /nfs/dbraw/zinc/75/75/34/571757534.db2.gz QUJSIDKWZXQCCY-VHSXEESVSA-N 2 2 181.283 0.830 10 30 ACEELP C[NH+](CCC=O)C[C@H]1CC[N@H+](C)C1 70822712 571758274 /nfs/dbraw/zinc/75/82/74/571758274.db2.gz CZCJEXVAGISULV-SNVBAGLBSA-N 2 2 184.283 0.459 10 30 ACEELP C[NH+](CCC=O)C[C@H]1CC[N@@H+](C)C1 70822712 571758277 /nfs/dbraw/zinc/75/82/77/571758277.db2.gz CZCJEXVAGISULV-SNVBAGLBSA-N 2 2 184.283 0.459 10 30 ACEELP C[NH+]1CC[C@@H](C[N@H+](C)CC=O)C1 70822725 571759344 /nfs/dbraw/zinc/75/93/44/571759344.db2.gz CEVTWKHYZIFRAB-SECBINFHSA-N 2 2 170.256 0.069 10 30 ACEELP C[NH+]1CC[C@@H](C[N@@H+](C)CC=O)C1 70822725 571759346 /nfs/dbraw/zinc/75/93/46/571759346.db2.gz CEVTWKHYZIFRAB-SECBINFHSA-N 2 2 170.256 0.069 10 30 ACEELP C[NH+](CC=O)C[C@@H]1CC[N@H+](C)C1 70822725 571759348 /nfs/dbraw/zinc/75/93/48/571759348.db2.gz CEVTWKHYZIFRAB-SECBINFHSA-N 2 2 170.256 0.069 10 30 ACEELP C[NH+](CC=O)C[C@@H]1CC[N@@H+](C)C1 70822725 571759349 /nfs/dbraw/zinc/75/93/49/571759349.db2.gz CEVTWKHYZIFRAB-SECBINFHSA-N 2 2 170.256 0.069 10 30 ACEELP C[NH+]1CC[C@H](C[N@H+](C)CC=O)C1 70822720 571759872 /nfs/dbraw/zinc/75/98/72/571759872.db2.gz CEVTWKHYZIFRAB-VIFPVBQESA-N 2 2 170.256 0.069 10 30 ACEELP C[NH+]1CC[C@H](C[N@@H+](C)CC=O)C1 70822720 571759875 /nfs/dbraw/zinc/75/98/75/571759875.db2.gz CEVTWKHYZIFRAB-VIFPVBQESA-N 2 2 170.256 0.069 10 30 ACEELP C[NH+](CC=O)C[C@H]1CC[N@H+](C)C1 70822720 571759879 /nfs/dbraw/zinc/75/98/79/571759879.db2.gz CEVTWKHYZIFRAB-VIFPVBQESA-N 2 2 170.256 0.069 10 30 ACEELP C[NH+](CC=O)C[C@H]1CC[N@@H+](C)C1 70822720 571759882 /nfs/dbraw/zinc/75/98/82/571759882.db2.gz CEVTWKHYZIFRAB-VIFPVBQESA-N 2 2 170.256 0.069 10 30 ACEELP C[N@H+](CCC#N)[C@H]1C[C@@H]([NH3+])C1(C)C 405227974 571775996 /nfs/dbraw/zinc/77/59/96/571775996.db2.gz DZRYKAOAIYYVBO-BDAKNGLRSA-N 2 2 181.283 0.958 10 30 ACEELP C[N@@H+](CCC#N)[C@H]1C[C@@H]([NH3+])C1(C)C 405227974 571776002 /nfs/dbraw/zinc/77/60/02/571776002.db2.gz DZRYKAOAIYYVBO-BDAKNGLRSA-N 2 2 181.283 0.958 10 30 ACEELP C#C[C@@H](CC)[N@H+](C)CC[NH2+]C 229561207 571779132 /nfs/dbraw/zinc/77/91/32/571779132.db2.gz FPRUZBKMVCKRTG-VIFPVBQESA-N 2 2 154.257 0.549 10 30 ACEELP C#C[C@@H](CC)[N@@H+](C)CC[NH2+]C 229561207 571779133 /nfs/dbraw/zinc/77/91/33/571779133.db2.gz FPRUZBKMVCKRTG-VIFPVBQESA-N 2 2 154.257 0.549 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@@]1(C)CCCOC1 235705657 571782115 /nfs/dbraw/zinc/78/21/15/571782115.db2.gz OXQMYYIFPQAVRL-NSHDSACASA-N 2 2 198.310 0.921 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@]1(C)CCCOC1 235705594 571782237 /nfs/dbraw/zinc/78/22/37/571782237.db2.gz KZGGPPBPEURVOE-NSHDSACASA-N 2 2 196.294 0.368 10 30 ACEELP C#C[C@H]([NH2+]C[C@H](O)C[NH+](C)C)C(C)C 301011608 571785383 /nfs/dbraw/zinc/78/53/83/571785383.db2.gz YWOXSYSIRUPGME-QWRGUYRKSA-N 2 2 198.310 0.156 10 30 ACEELP C#C[C@@H]([NH2+]C[C@H](O)C[NH+](C)C)C(C)C 301011610 571786031 /nfs/dbraw/zinc/78/60/31/571786031.db2.gz YWOXSYSIRUPGME-WDEREUQCSA-N 2 2 198.310 0.156 10 30 ACEELP C#C[C@@H]([NH2+]C[C@@H](O)C[NH+](C)C)C(C)C 301011604 571786215 /nfs/dbraw/zinc/78/62/15/571786215.db2.gz YWOXSYSIRUPGME-GHMZBOCLSA-N 2 2 198.310 0.156 10 30 ACEELP C#C[C@H]([NH2+]C[C@@H](O)C[NH+](C)C)C(C)C 301011606 571787203 /nfs/dbraw/zinc/78/72/03/571787203.db2.gz YWOXSYSIRUPGME-MNOVXSKESA-N 2 2 198.310 0.156 10 30 ACEELP C=C(C)C[N@@H+](C)C[C@@]1([NH3+])CCOC1 219319830 571799042 /nfs/dbraw/zinc/79/90/42/571799042.db2.gz XWZQOGFUCQOKNR-JTQLQIEISA-N 2 2 184.283 0.612 10 30 ACEELP C=C(C)C[N@H+](C)C[C@@]1([NH3+])CCOC1 219319830 571799047 /nfs/dbraw/zinc/79/90/47/571799047.db2.gz XWZQOGFUCQOKNR-JTQLQIEISA-N 2 2 184.283 0.612 10 30 ACEELP C=C(Cl)C[NH2+]CC1C[NH2+]C1 710899026 571807889 /nfs/dbraw/zinc/80/78/89/571807889.db2.gz MGVZCKYVUIBLQE-UHFFFAOYSA-N 2 2 160.648 0.548 10 30 ACEELP C[C@H](CC#N)[NH2+]CCC[NH+](C)C 37871268 571807960 /nfs/dbraw/zinc/80/79/60/571807960.db2.gz IIGDFAIBGLLRKM-SECBINFHSA-N 2 2 169.272 0.830 10 30 ACEELP C=CC[N@@H+](CCO)Cc1[nH]c[nH+]c1C 687802423 571823273 /nfs/dbraw/zinc/82/32/73/571823273.db2.gz JEYXGSGVGCBUMF-UHFFFAOYSA-N 2 2 195.266 0.698 10 30 ACEELP C=CC[N@H+](CCO)Cc1[nH]c[nH+]c1C 687802423 571823274 /nfs/dbraw/zinc/82/32/74/571823274.db2.gz JEYXGSGVGCBUMF-UHFFFAOYSA-N 2 2 195.266 0.698 10 30 ACEELP C=CC[N@@H+](CC[NH3+])CCOC 234623167 571823966 /nfs/dbraw/zinc/82/39/66/571823966.db2.gz ZBLRNLAPWBYCEY-UHFFFAOYSA-N 2 2 158.245 0.080 10 30 ACEELP C=CC[N@H+](CC[NH3+])CCOC 234623167 571823968 /nfs/dbraw/zinc/82/39/68/571823968.db2.gz ZBLRNLAPWBYCEY-UHFFFAOYSA-N 2 2 158.245 0.080 10 30 ACEELP C[NH+](C)C[C@@H](O)C[N@H+](C)CCCC#N 687802337 571824889 /nfs/dbraw/zinc/82/48/89/571824889.db2.gz KOTHICNMGSEYDI-SNVBAGLBSA-N 2 2 199.298 0.144 10 30 ACEELP C[NH+](C)C[C@@H](O)C[N@@H+](C)CCCC#N 687802337 571824890 /nfs/dbraw/zinc/82/48/90/571824890.db2.gz KOTHICNMGSEYDI-SNVBAGLBSA-N 2 2 199.298 0.144 10 30 ACEELP C[NH+](C)C[C@H](O)C[N@H+](C)CCCC#N 687802336 571826508 /nfs/dbraw/zinc/82/65/08/571826508.db2.gz KOTHICNMGSEYDI-JTQLQIEISA-N 2 2 199.298 0.144 10 30 ACEELP C[NH+](C)C[C@H](O)C[N@@H+](C)CCCC#N 687802336 571826511 /nfs/dbraw/zinc/82/65/11/571826511.db2.gz KOTHICNMGSEYDI-JTQLQIEISA-N 2 2 199.298 0.144 10 30 ACEELP [NH2+]=C(CS)N[C@@H]1C[NH+]2CCC1CC2 5007990 571833257 /nfs/dbraw/zinc/83/32/57/571833257.db2.gz FEIVVSOQQMCENS-MRVPVSSYSA-N 2 2 199.323 0.577 10 30 ACEELP C#CC[NH2+][C@@H](C[NH3+])CC(C)(C)OC 234635031 571834562 /nfs/dbraw/zinc/83/45/62/571834562.db2.gz PYWSKAGAGFRCAD-SECBINFHSA-N 2 2 184.283 0.352 10 30 ACEELP C#C[C@@H](C)[NH2+][C@@H](C[NH3+])CC(C)(C)OC 234636588 571836695 /nfs/dbraw/zinc/83/66/95/571836695.db2.gz MTMGCVFKNLLHBS-NXEZZACHSA-N 2 2 198.310 0.740 10 30 ACEELP CC#CC[NH2+][C@@H](C[NH3+])CC(C)(C)OC 234635061 571836621 /nfs/dbraw/zinc/83/66/21/571836621.db2.gz ZJMVMXKACPABDM-SNVBAGLBSA-N 2 2 198.310 0.742 10 30 ACEELP C#CC[NH2+]CC[NH2+]C[C@@H]1CCO[C@H]1C 235368576 571843986 /nfs/dbraw/zinc/84/39/86/571843986.db2.gz MYKXBRXGZYGOBM-QWRGUYRKSA-N 2 2 196.294 0.224 10 30 ACEELP C#C[C@H](C)[NH2+]C1(C[NH3+])CC(OC)C1 234640102 571840734 /nfs/dbraw/zinc/84/07/34/571840734.db2.gz JUPWGGVTOYPKOP-IDKOKCKLSA-N 2 2 182.267 0.104 10 30 ACEELP C#C[C@@H](C)[NH2+]C1(C[NH3+])CC(OC)C1 234640354 571842010 /nfs/dbraw/zinc/84/20/10/571842010.db2.gz JUPWGGVTOYPKOP-XNWIYYODSA-N 2 2 182.267 0.104 10 30 ACEELP CC#CC[NH2+]C1(C[NH3+])CC(OC)C1 234639276 571842334 /nfs/dbraw/zinc/84/23/34/571842334.db2.gz XQIWSXJWLJAFRY-UHFFFAOYSA-N 2 2 182.267 0.106 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@@H]1CCO[C@H]1C 235368707 571848844 /nfs/dbraw/zinc/84/88/44/571848844.db2.gz SRYCEEPSPQEVBY-QWRGUYRKSA-N 2 2 198.310 0.777 10 30 ACEELP SCC[NH2+]CC[NH2+]CCS 38523362 571848996 /nfs/dbraw/zinc/84/89/96/571848996.db2.gz BDEVHCUEHMHUML-UHFFFAOYSA-N 2 2 180.342 0.025 10 30 ACEELP Cc1ccc(N)cc1C=[NH+]NC(N)=[NH2+] 29224010 571863783 /nfs/dbraw/zinc/86/37/83/571863783.db2.gz LGUREDKRFCLZTF-WLRTZDKTSA-N 2 2 191.238 0.185 10 30 ACEELP Cc1c(N)cccc1C=[NH+]NC(N)=[NH2+] 29222144 571864763 /nfs/dbraw/zinc/86/47/63/571864763.db2.gz HCBPFFBIJTVBCI-WLRTZDKTSA-N 2 2 191.238 0.185 10 30 ACEELP C=CC[C@@H]([NH3+])C[NH2+]Cc1cnns1 400408087 571866386 /nfs/dbraw/zinc/86/63/86/571866386.db2.gz IUSJWECOMBYYBE-SSDOTTSWSA-N 2 2 198.295 0.531 10 30 ACEELP C=CC[NH2+]CC[NH2+]C1CC(OC)C1 234663509 571867490 /nfs/dbraw/zinc/86/74/90/571867490.db2.gz LUNDKEPOPJUZAF-UHFFFAOYSA-N 2 2 184.283 0.529 10 30 ACEELP CC(C)=[NH+]n1cc[nH+]c1N 38995516 571869004 /nfs/dbraw/zinc/86/90/04/571869004.db2.gz ZBROIUWJMDUUPW-UHFFFAOYSA-N 2 2 138.174 0.709 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@]1(C)CCCOC1 235405070 571880634 /nfs/dbraw/zinc/88/06/34/571880634.db2.gz KZGGPPBPEURVOE-LLVKDONJSA-N 2 2 196.294 0.368 10 30 ACEELP C=CC[N@@H+](CCOC)C[C@@H](C)[NH3+] 234682395 571877303 /nfs/dbraw/zinc/87/73/03/571877303.db2.gz GLVIATPKXWIVDD-SECBINFHSA-N 2 2 172.272 0.468 10 30 ACEELP C=CC[N@H+](CCOC)C[C@@H](C)[NH3+] 234682395 571877306 /nfs/dbraw/zinc/87/73/06/571877306.db2.gz GLVIATPKXWIVDD-SECBINFHSA-N 2 2 172.272 0.468 10 30 ACEELP C=CC[N@@H+](CCOC)CC1([NH3+])CC1 234681380 571878633 /nfs/dbraw/zinc/87/86/33/571878633.db2.gz LLEBCXIOXJRESR-UHFFFAOYSA-N 2 2 184.283 0.612 10 30 ACEELP C=CC[N@H+](CCOC)CC1([NH3+])CC1 234681380 571878636 /nfs/dbraw/zinc/87/86/36/571878636.db2.gz LLEBCXIOXJRESR-UHFFFAOYSA-N 2 2 184.283 0.612 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@]1(C)CCCOC1 235405172 571882268 /nfs/dbraw/zinc/88/22/68/571882268.db2.gz OXQMYYIFPQAVRL-LLVKDONJSA-N 2 2 198.310 0.921 10 30 ACEELP C[N@@H+](CCC#N)CCC[NH3+] 39078836 571882152 /nfs/dbraw/zinc/88/21/52/571882152.db2.gz OUCYLAWCGIOAOM-UHFFFAOYSA-N 2 2 141.218 0.181 10 30 ACEELP C[N@H+](CCC#N)CCC[NH3+] 39078836 571882154 /nfs/dbraw/zinc/88/21/54/571882154.db2.gz OUCYLAWCGIOAOM-UHFFFAOYSA-N 2 2 141.218 0.181 10 30 ACEELP C=CCOCC[NH2+][C@@H]1CC[N@@H+](CC)C1 393336346 571885106 /nfs/dbraw/zinc/88/51/06/571885106.db2.gz ZBTMSQPASANCQN-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=CCOCC[NH2+][C@@H]1CC[N@H+](CC)C1 393336346 571885110 /nfs/dbraw/zinc/88/51/10/571885110.db2.gz ZBTMSQPASANCQN-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=CC[NH2+]C[C@H](C)[N@@H+]1CC[C@H](OC)C1 300045835 571885217 /nfs/dbraw/zinc/88/52/17/571885217.db2.gz PCKFFFXSRBYDAE-QWRGUYRKSA-N 2 2 198.310 0.871 10 30 ACEELP C=CC[NH2+]C[C@H](C)[N@H+]1CC[C@H](OC)C1 300045835 571885221 /nfs/dbraw/zinc/88/52/21/571885221.db2.gz PCKFFFXSRBYDAE-QWRGUYRKSA-N 2 2 198.310 0.871 10 30 ACEELP C=CC[NH2+]C[C@@H](C)[N@@H+]1CC[C@H](OC)C1 300045834 571886430 /nfs/dbraw/zinc/88/64/30/571886430.db2.gz PCKFFFXSRBYDAE-MNOVXSKESA-N 2 2 198.310 0.871 10 30 ACEELP C=CC[NH2+]C[C@@H](C)[N@H+]1CC[C@H](OC)C1 300045834 571886432 /nfs/dbraw/zinc/88/64/32/571886432.db2.gz PCKFFFXSRBYDAE-MNOVXSKESA-N 2 2 198.310 0.871 10 30 ACEELP C=CC[N@@H+](CCOC)C[C@H](C)[NH3+] 234686489 571886876 /nfs/dbraw/zinc/88/68/76/571886876.db2.gz GLVIATPKXWIVDD-VIFPVBQESA-N 2 2 172.272 0.468 10 30 ACEELP C=CC[N@H+](CCOC)C[C@H](C)[NH3+] 234686489 571886879 /nfs/dbraw/zinc/88/68/79/571886879.db2.gz GLVIATPKXWIVDD-VIFPVBQESA-N 2 2 172.272 0.468 10 30 ACEELP C=CCOCC[NH2+][C@H]1CC[N@@H+](CC)C1 393336347 571887137 /nfs/dbraw/zinc/88/71/37/571887137.db2.gz ZBTMSQPASANCQN-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=CCOCC[NH2+][C@H]1CC[N@H+](CC)C1 393336347 571887141 /nfs/dbraw/zinc/88/71/41/571887141.db2.gz ZBTMSQPASANCQN-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=C[C@H](C)[N@H+](CCO)C[C@H]1CCC[NH2+]1 300057313 571895189 /nfs/dbraw/zinc/89/51/89/571895189.db2.gz OMVVOVGBDFHDSD-WDEREUQCSA-N 2 2 198.310 0.607 10 30 ACEELP C=C[C@H](C)[N@@H+](CCO)C[C@H]1CCC[NH2+]1 300057313 571895192 /nfs/dbraw/zinc/89/51/92/571895192.db2.gz OMVVOVGBDFHDSD-WDEREUQCSA-N 2 2 198.310 0.607 10 30 ACEELP C=C[C@@H](C)[N@H+](CCO)C[C@H]1CCC[NH2+]1 300057312 571895245 /nfs/dbraw/zinc/89/52/45/571895245.db2.gz OMVVOVGBDFHDSD-GHMZBOCLSA-N 2 2 198.310 0.607 10 30 ACEELP C=C[C@@H](C)[N@@H+](CCO)C[C@H]1CCC[NH2+]1 300057312 571895248 /nfs/dbraw/zinc/89/52/48/571895248.db2.gz OMVVOVGBDFHDSD-GHMZBOCLSA-N 2 2 198.310 0.607 10 30 ACEELP CC[N@H+](CC[NH3+])CCCC#N 300768657 571906379 /nfs/dbraw/zinc/90/63/79/571906379.db2.gz PMRMBBLDZDMWJI-UHFFFAOYSA-N 2 2 155.245 0.571 10 30 ACEELP C#CCC[NH2+][C@]1(C[NH3+])CCCN(C)C1 125210843 571902462 /nfs/dbraw/zinc/90/24/62/571902462.db2.gz BBCPRNIZHKUWFY-NSHDSACASA-N 2 2 195.310 0.022 10 30 ACEELP C#CCCN[C@]1(C[NH3+])CCC[N@@H+](C)C1 125210843 571902463 /nfs/dbraw/zinc/90/24/63/571902463.db2.gz BBCPRNIZHKUWFY-NSHDSACASA-N 2 2 195.310 0.022 10 30 ACEELP C#CCCN[C@]1(C[NH3+])CCC[N@H+](C)C1 125210843 571902465 /nfs/dbraw/zinc/90/24/65/571902465.db2.gz BBCPRNIZHKUWFY-NSHDSACASA-N 2 2 195.310 0.022 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@]1(C)CCO[C@H]1C 235441519 571905945 /nfs/dbraw/zinc/90/59/45/571905945.db2.gz PEHMNWNTJZURRZ-WDEREUQCSA-N 2 2 198.310 0.919 10 30 ACEELP C[NH2+]C1(CC#N)CC[NH+](C)CC1 39184860 571907103 /nfs/dbraw/zinc/90/71/03/571907103.db2.gz LEZLHBULJRFOHX-UHFFFAOYSA-N 2 2 167.256 0.584 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@]1(C)CCO[C@H]1C 235441442 571907292 /nfs/dbraw/zinc/90/72/92/571907292.db2.gz LILUMVYSDXGYRX-WDEREUQCSA-N 2 2 196.294 0.366 10 30 ACEELP C#CCC[NH2+][C@@H](C[NH3+])c1ccoc1 125203854 571908222 /nfs/dbraw/zinc/90/82/22/571908222.db2.gz IOFIYMPMSHPFCG-JTQLQIEISA-N 2 2 178.235 0.892 10 30 ACEELP C=C[C@@H](C)[N@H+](CCO)C[C@@H]1CCC[NH2+]1 235442411 571908252 /nfs/dbraw/zinc/90/82/52/571908252.db2.gz OMVVOVGBDFHDSD-MNOVXSKESA-N 2 2 198.310 0.607 10 30 ACEELP C=C[C@@H](C)[N@@H+](CCO)C[C@@H]1CCC[NH2+]1 235442411 571908254 /nfs/dbraw/zinc/90/82/54/571908254.db2.gz OMVVOVGBDFHDSD-MNOVXSKESA-N 2 2 198.310 0.607 10 30 ACEELP C=C(C)C[NH2+][C@@H](C[NH3+])CC(=O)NCC 167504062 571910081 /nfs/dbraw/zinc/91/00/81/571910081.db2.gz NITGKTKAYAASJF-SECBINFHSA-N 2 2 199.298 0.006 10 30 ACEELP C=C(C)C[NH2+][C@H](C[NH3+])CC(=O)NCC 167503970 571911202 /nfs/dbraw/zinc/91/12/02/571911202.db2.gz NITGKTKAYAASJF-VIFPVBQESA-N 2 2 199.298 0.006 10 30 ACEELP C=C(C)C[NH2+][C@]1(C[NH3+])CCCN(C)C1 167503717 571911240 /nfs/dbraw/zinc/91/12/40/571911240.db2.gz NBKNKZUCBJYLIN-NSHDSACASA-N 2 2 197.326 0.575 10 30 ACEELP C=C(C)CN[C@]1(C[NH3+])CCC[N@@H+](C)C1 167503717 571911244 /nfs/dbraw/zinc/91/12/44/571911244.db2.gz NBKNKZUCBJYLIN-NSHDSACASA-N 2 2 197.326 0.575 10 30 ACEELP C=C(C)CN[C@]1(C[NH3+])CCC[N@H+](C)C1 167503717 571911246 /nfs/dbraw/zinc/91/12/46/571911246.db2.gz NBKNKZUCBJYLIN-NSHDSACASA-N 2 2 197.326 0.575 10 30 ACEELP C=C(C)C[NH2+][C@@]1(C[NH3+])CCCN(C)C1 167503810 571911505 /nfs/dbraw/zinc/91/15/05/571911505.db2.gz NBKNKZUCBJYLIN-LLVKDONJSA-N 2 2 197.326 0.575 10 30 ACEELP C=C(C)CN[C@@]1(C[NH3+])CCC[N@@H+](C)C1 167503810 571911509 /nfs/dbraw/zinc/91/15/09/571911509.db2.gz NBKNKZUCBJYLIN-LLVKDONJSA-N 2 2 197.326 0.575 10 30 ACEELP C=C(C)CN[C@@]1(C[NH3+])CCC[N@H+](C)C1 167503810 571911513 /nfs/dbraw/zinc/91/15/13/571911513.db2.gz NBKNKZUCBJYLIN-LLVKDONJSA-N 2 2 197.326 0.575 10 30 ACEELP C[C@H](C[NH3+])[NH2+]Cc1ccc(C#N)cc1 235455122 571914056 /nfs/dbraw/zinc/91/40/56/571914056.db2.gz FEEUBUAPTMEYGS-SECBINFHSA-N 2 2 189.262 0.995 10 30 ACEELP C#C[C@@H](CC)[N@H+](CC)CC[NH3+] 300775403 571919314 /nfs/dbraw/zinc/91/93/14/571919314.db2.gz SFPMOHLZWLPQEG-VIFPVBQESA-N 2 2 154.257 0.679 10 30 ACEELP C#C[C@@H](CC)[N@@H+](CC)CC[NH3+] 300775403 571919316 /nfs/dbraw/zinc/91/93/16/571919316.db2.gz SFPMOHLZWLPQEG-VIFPVBQESA-N 2 2 154.257 0.679 10 30 ACEELP C#C[C@H](CC)[N@H+](CC)CC[NH3+] 300775402 571920213 /nfs/dbraw/zinc/92/02/13/571920213.db2.gz SFPMOHLZWLPQEG-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP C#C[C@H](CC)[N@@H+](CC)CC[NH3+] 300775402 571920222 /nfs/dbraw/zinc/92/02/22/571920222.db2.gz SFPMOHLZWLPQEG-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP CC#CCC[N@H+](CC)CC[NH3+] 300778492 571923431 /nfs/dbraw/zinc/92/34/31/571923431.db2.gz UBCVRNQGYOOUNA-UHFFFAOYSA-N 2 2 154.257 0.680 10 30 ACEELP CC#CCC[N@@H+](CC)CC[NH3+] 300778492 571923434 /nfs/dbraw/zinc/92/34/34/571923434.db2.gz UBCVRNQGYOOUNA-UHFFFAOYSA-N 2 2 154.257 0.680 10 30 ACEELP CC#CC[NH2+][C@](C)(C[NH3+])CCOC 167786930 571936068 /nfs/dbraw/zinc/93/60/68/571936068.db2.gz OBAVIKLMPLMPBH-JTQLQIEISA-N 2 2 184.283 0.353 10 30 ACEELP CC#CC[NH2+][C@@H](C[NH3+])[C@@H]1CCCO1 167801721 571936207 /nfs/dbraw/zinc/93/62/07/571936207.db2.gz TZQVPDRAWWBCEP-UWVGGRQHSA-N 2 2 182.267 0.106 10 30 ACEELP CC#CC[NH2+][C@H](C[NH3+])[C@H]1CCCO1 167802004 571936486 /nfs/dbraw/zinc/93/64/86/571936486.db2.gz TZQVPDRAWWBCEP-NXEZZACHSA-N 2 2 182.267 0.106 10 30 ACEELP CC#CC[NH2+][C@@H](C[NH3+])[C@H]1CCCO1 167801922 571937068 /nfs/dbraw/zinc/93/70/68/571937068.db2.gz TZQVPDRAWWBCEP-VHSXEESVSA-N 2 2 182.267 0.106 10 30 ACEELP CC#CC[NH2+][C@@](C)(C[NH3+])CCOC 167787042 571937083 /nfs/dbraw/zinc/93/70/83/571937083.db2.gz OBAVIKLMPLMPBH-SNVBAGLBSA-N 2 2 184.283 0.353 10 30 ACEELP CC#CC[NH2+][C@](C[NH3+])(COC)C1CC1 167807729 571937257 /nfs/dbraw/zinc/93/72/57/571937257.db2.gz BRTWOWICBGFLPU-LLVKDONJSA-N 2 2 196.294 0.353 10 30 ACEELP CC#CC[NH2+][C@H](C[NH3+])[C@@H]1CCCO1 167801825 571937816 /nfs/dbraw/zinc/93/78/16/571937816.db2.gz TZQVPDRAWWBCEP-ZJUUUORDSA-N 2 2 182.267 0.106 10 30 ACEELP CC#CC[NH2+][C@@](C[NH3+])(COC)C1CC1 167807612 571939020 /nfs/dbraw/zinc/93/90/20/571939020.db2.gz BRTWOWICBGFLPU-NSHDSACASA-N 2 2 196.294 0.353 10 30 ACEELP C#C[C@H](C)[N@H+](CC)CC[NH3+] 300876342 571942221 /nfs/dbraw/zinc/94/22/21/571942221.db2.gz YINMBIZIHSKHFP-QMMMGPOBSA-N 2 2 140.230 0.289 10 30 ACEELP C#C[C@H](C)[N@@H+](CC)CC[NH3+] 300876342 571942223 /nfs/dbraw/zinc/94/22/23/571942223.db2.gz YINMBIZIHSKHFP-QMMMGPOBSA-N 2 2 140.230 0.289 10 30 ACEELP C=C[C@H](C)[NH2+]C[C@@H]1C[N@@H+](C)CCN1C 235510575 571941394 /nfs/dbraw/zinc/94/13/94/571941394.db2.gz IATCLCVEEKIHNQ-WDEREUQCSA-N 2 2 197.326 0.396 10 30 ACEELP C#CCC[N@H+](CC)CC[NH3+] 300815511 571942994 /nfs/dbraw/zinc/94/29/94/571942994.db2.gz LXGWFWJKIIYUSI-UHFFFAOYSA-N 2 2 140.230 0.290 10 30 ACEELP C#CCC[N@@H+](CC)CC[NH3+] 300815511 571942996 /nfs/dbraw/zinc/94/29/96/571942996.db2.gz LXGWFWJKIIYUSI-UHFFFAOYSA-N 2 2 140.230 0.290 10 30 ACEELP C=C[C@H](C)[N@H+](CC)CC[NH3+] 300811024 571944218 /nfs/dbraw/zinc/94/42/18/571944218.db2.gz KZZVQCKSBUYDBP-QMMMGPOBSA-N 2 2 142.246 0.842 10 30 ACEELP C=C[C@H](C)[N@@H+](CC)CC[NH3+] 300811024 571944221 /nfs/dbraw/zinc/94/42/21/571944221.db2.gz KZZVQCKSBUYDBP-QMMMGPOBSA-N 2 2 142.246 0.842 10 30 ACEELP C#C[C@H]([NH2+][C@@H]1CC[NH2+]C1)C(C)C 300853006 571945644 /nfs/dbraw/zinc/94/56/44/571945644.db2.gz FNTNTLSMERUPFJ-ZJUUUORDSA-N 2 2 166.268 0.596 10 30 ACEELP C#C[C@H](C(C)C)[N@@H+]1CC[C@@H]([NH2+]C)C1 300833089 571948683 /nfs/dbraw/zinc/94/86/83/571948683.db2.gz CGQJRXJSZYEEHT-GHMZBOCLSA-N 2 2 180.295 0.938 10 30 ACEELP C=C[C@@H](C)[N@H+](CC)CC[NH3+] 300811019 571945962 /nfs/dbraw/zinc/94/59/62/571945962.db2.gz KZZVQCKSBUYDBP-MRVPVSSYSA-N 2 2 142.246 0.842 10 30 ACEELP C=C[C@@H](C)[N@@H+](CC)CC[NH3+] 300811019 571945964 /nfs/dbraw/zinc/94/59/64/571945964.db2.gz KZZVQCKSBUYDBP-MRVPVSSYSA-N 2 2 142.246 0.842 10 30 ACEELP C#C[C@H](C(C)C)[N@H+]1CC[C@@H]([NH2+]C)C1 300833089 571948686 /nfs/dbraw/zinc/94/86/86/571948686.db2.gz CGQJRXJSZYEEHT-GHMZBOCLSA-N 2 2 180.295 0.938 10 30 ACEELP C#C[C@H](C(C)C)[N@@H+]1CC[C@H]([NH2+]C)C1 300833092 571949992 /nfs/dbraw/zinc/94/99/92/571949992.db2.gz CGQJRXJSZYEEHT-WDEREUQCSA-N 2 2 180.295 0.938 10 30 ACEELP C#C[C@H](C(C)C)[N@H+]1CC[C@H]([NH2+]C)C1 300833092 571949996 /nfs/dbraw/zinc/94/99/96/571949996.db2.gz CGQJRXJSZYEEHT-WDEREUQCSA-N 2 2 180.295 0.938 10 30 ACEELP C#C[C@H]([NH2+][C@H]1CC[NH2+]C1)C(C)C 300853001 571953781 /nfs/dbraw/zinc/95/37/81/571953781.db2.gz FNTNTLSMERUPFJ-UWVGGRQHSA-N 2 2 166.268 0.596 10 30 ACEELP C#CCC[C@H]([NH3+])[C@H]1CSCC[N@H+]1C 234314027 571954452 /nfs/dbraw/zinc/95/44/52/571954452.db2.gz KGRAVXFNCDRQHC-VHSXEESVSA-N 2 2 198.335 0.774 10 30 ACEELP C#CCC[C@H]([NH3+])[C@H]1CSCC[N@@H+]1C 234314027 571954456 /nfs/dbraw/zinc/95/44/56/571954456.db2.gz KGRAVXFNCDRQHC-VHSXEESVSA-N 2 2 198.335 0.774 10 30 ACEELP C#C[C@@H](C(C)C)[N@@H+]1CC[C@H]([NH2+]C)C1 300833091 571956075 /nfs/dbraw/zinc/95/60/75/571956075.db2.gz CGQJRXJSZYEEHT-QWRGUYRKSA-N 2 2 180.295 0.938 10 30 ACEELP C#C[C@@H](C(C)C)[N@H+]1CC[C@H]([NH2+]C)C1 300833091 571956077 /nfs/dbraw/zinc/95/60/77/571956077.db2.gz CGQJRXJSZYEEHT-QWRGUYRKSA-N 2 2 180.295 0.938 10 30 ACEELP C#C[C@@H](C(C)C)[N@@H+]1CC[C@@H]([NH2+]C)C1 300833090 571959169 /nfs/dbraw/zinc/95/91/69/571959169.db2.gz CGQJRXJSZYEEHT-MNOVXSKESA-N 2 2 180.295 0.938 10 30 ACEELP C#C[C@@H](C(C)C)[N@H+]1CC[C@@H]([NH2+]C)C1 300833090 571959171 /nfs/dbraw/zinc/95/91/71/571959171.db2.gz CGQJRXJSZYEEHT-MNOVXSKESA-N 2 2 180.295 0.938 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])CCCC[C@@H]1OC 234793281 571961309 /nfs/dbraw/zinc/96/13/09/571961309.db2.gz ANKZYOGHYADNGD-QWRGUYRKSA-N 2 2 196.294 0.496 10 30 ACEELP C[C@@H]1CC[N@H+](CCC/C(N)=[NH+]\O)C1 40718356 571961382 /nfs/dbraw/zinc/96/13/82/571961382.db2.gz GGUABEZFASKHJC-MRVPVSSYSA-N 2 2 185.271 0.855 10 30 ACEELP C[C@@H]1CC[N@@H+](CCC/C(N)=[NH+]\O)C1 40718356 571961386 /nfs/dbraw/zinc/96/13/86/571961386.db2.gz GGUABEZFASKHJC-MRVPVSSYSA-N 2 2 185.271 0.855 10 30 ACEELP C=C[C@H](C)[NH2+]C[C@H]1C[N@H+](C)CCN1C 235534218 571962259 /nfs/dbraw/zinc/96/22/59/571962259.db2.gz IATCLCVEEKIHNQ-QWRGUYRKSA-N 2 2 197.326 0.396 10 30 ACEELP C=C[C@H](C)[NH2+]C[C@H]1C[N@@H+](C)CCN1C 235534218 571962261 /nfs/dbraw/zinc/96/22/61/571962261.db2.gz IATCLCVEEKIHNQ-QWRGUYRKSA-N 2 2 197.326 0.396 10 30 ACEELP C#CC[NH2+][C@@]1(C[NH3+])CCCC[C@H]1OC 234797550 571962758 /nfs/dbraw/zinc/96/27/58/571962758.db2.gz ANKZYOGHYADNGD-GHMZBOCLSA-N 2 2 196.294 0.496 10 30 ACEELP C=CC[NH2+]CC[N@H+]1CC[C@H](OC)C1 234802113 571965289 /nfs/dbraw/zinc/96/52/89/571965289.db2.gz UNMLEUFAHCHNNU-JTQLQIEISA-N 2 2 184.283 0.483 10 30 ACEELP C=CC[NH2+]CC[N@@H+]1CC[C@H](OC)C1 234802113 571965290 /nfs/dbraw/zinc/96/52/90/571965290.db2.gz UNMLEUFAHCHNNU-JTQLQIEISA-N 2 2 184.283 0.483 10 30 ACEELP C[N@@H+]1CCCC[C@@H]1CC/C(N)=[NH+]/O 234332077 571967179 /nfs/dbraw/zinc/96/71/79/571967179.db2.gz CHOFKHSDDCGBJP-MRVPVSSYSA-N 2 2 185.271 0.997 10 30 ACEELP C[N@H+]1CCCC[C@@H]1CC/C(N)=[NH+]/O 234332077 571967180 /nfs/dbraw/zinc/96/71/80/571967180.db2.gz CHOFKHSDDCGBJP-MRVPVSSYSA-N 2 2 185.271 0.997 10 30 ACEELP C#CCC[C@@H]([NH3+])[C@H]1CSCC[N@H+]1C 234326654 571967981 /nfs/dbraw/zinc/96/79/81/571967981.db2.gz KGRAVXFNCDRQHC-NXEZZACHSA-N 2 2 198.335 0.774 10 30 ACEELP C#CCC[C@@H]([NH3+])[C@H]1CSCC[N@@H+]1C 234326654 571967983 /nfs/dbraw/zinc/96/79/83/571967983.db2.gz KGRAVXFNCDRQHC-NXEZZACHSA-N 2 2 198.335 0.774 10 30 ACEELP C=CC[NH2+]CC[N@H+]1CC[C@@H](OC)C1 234828966 571971685 /nfs/dbraw/zinc/97/16/85/571971685.db2.gz UNMLEUFAHCHNNU-SNVBAGLBSA-N 2 2 184.283 0.483 10 30 ACEELP C=CC[NH2+]CC[N@@H+]1CC[C@@H](OC)C1 234828966 571971687 /nfs/dbraw/zinc/97/16/87/571971687.db2.gz UNMLEUFAHCHNNU-SNVBAGLBSA-N 2 2 184.283 0.483 10 30 ACEELP C=CC[NH2+]C[C@H](C)[N@@H+]1CC[C@@H](OC)C1 234838759 571974824 /nfs/dbraw/zinc/97/48/24/571974824.db2.gz PCKFFFXSRBYDAE-WDEREUQCSA-N 2 2 198.310 0.871 10 30 ACEELP C=CC[NH2+]C[C@H](C)[N@H+]1CC[C@@H](OC)C1 234838759 571974828 /nfs/dbraw/zinc/97/48/28/571974828.db2.gz PCKFFFXSRBYDAE-WDEREUQCSA-N 2 2 198.310 0.871 10 30 ACEELP C=CC[NH2+]C[C@@H](C)[N@@H+]1CC[C@@H](OC)C1 234841539 571975968 /nfs/dbraw/zinc/97/59/68/571975968.db2.gz PCKFFFXSRBYDAE-GHMZBOCLSA-N 2 2 198.310 0.871 10 30 ACEELP C=CC[NH2+]C[C@@H](C)[N@H+]1CC[C@@H](OC)C1 234841539 571975971 /nfs/dbraw/zinc/97/59/71/571975971.db2.gz PCKFFFXSRBYDAE-GHMZBOCLSA-N 2 2 198.310 0.871 10 30 ACEELP C=CC[NH2+]CC[N@H+]1CC[C@H](COC)C1 81119009 571978300 /nfs/dbraw/zinc/97/83/00/571978300.db2.gz HPFQFPKMJXNZPT-NSHDSACASA-N 2 2 198.310 0.730 10 30 ACEELP C=CC[NH2+]CC[N@@H+]1CC[C@H](COC)C1 81119009 571978303 /nfs/dbraw/zinc/97/83/03/571978303.db2.gz HPFQFPKMJXNZPT-NSHDSACASA-N 2 2 198.310 0.730 10 30 ACEELP C=CC[NH2+]CC[N@H+]1CC[C@@H](COC)C1 81119006 571978341 /nfs/dbraw/zinc/97/83/41/571978341.db2.gz HPFQFPKMJXNZPT-LLVKDONJSA-N 2 2 198.310 0.730 10 30 ACEELP C=CC[NH2+]CC[N@@H+]1CC[C@@H](COC)C1 81119006 571978342 /nfs/dbraw/zinc/97/83/42/571978342.db2.gz HPFQFPKMJXNZPT-LLVKDONJSA-N 2 2 198.310 0.730 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])CCCC[C@H]1OC 300213693 571989116 /nfs/dbraw/zinc/98/91/16/571989116.db2.gz ANKZYOGHYADNGD-MNOVXSKESA-N 2 2 196.294 0.496 10 30 ACEELP C[N@@H+]1CCCC[C@H]1CC/C(N)=[NH+]/O 234352779 572005841 /nfs/dbraw/zinc/00/58/41/572005841.db2.gz CHOFKHSDDCGBJP-QMMMGPOBSA-N 2 2 185.271 0.997 10 30 ACEELP C[N@H+]1CCCC[C@H]1CC/C(N)=[NH+]/O 234352779 572005843 /nfs/dbraw/zinc/00/58/43/572005843.db2.gz CHOFKHSDDCGBJP-QMMMGPOBSA-N 2 2 185.271 0.997 10 30 ACEELP C#CCC[C@@H]([NH3+])[C@@H]1CSCC[N@H+]1C 234359375 572006988 /nfs/dbraw/zinc/00/69/88/572006988.db2.gz KGRAVXFNCDRQHC-ZJUUUORDSA-N 2 2 198.335 0.774 10 30 ACEELP C#CCC[C@@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234359375 572006992 /nfs/dbraw/zinc/00/69/92/572006992.db2.gz KGRAVXFNCDRQHC-ZJUUUORDSA-N 2 2 198.335 0.774 10 30 ACEELP C[N@H+](CCC#N)CC(C)(C)C[NH3+] 82281389 572017590 /nfs/dbraw/zinc/01/75/90/572017590.db2.gz BWINWSDTRSODRA-UHFFFAOYSA-N 2 2 169.272 0.817 10 30 ACEELP C[N@@H+](CCC#N)CC(C)(C)C[NH3+] 82281389 572017592 /nfs/dbraw/zinc/01/75/92/572017592.db2.gz BWINWSDTRSODRA-UHFFFAOYSA-N 2 2 169.272 0.817 10 30 ACEELP C#CCC[NH2+][C@H](C[NH3+])c1ccccn1 687699689 572025080 /nfs/dbraw/zinc/02/50/80/572025080.db2.gz XLRLYKZTFHLXLP-LLVKDONJSA-N 2 2 189.262 0.694 10 30 ACEELP C#CCC[NH2+][C@@H](C[NH3+])c1ccccn1 687699690 572025191 /nfs/dbraw/zinc/02/51/91/572025191.db2.gz XLRLYKZTFHLXLP-NSHDSACASA-N 2 2 189.262 0.694 10 30 ACEELP C#CCC[NH2+]CCc1[nH+]ccn1C 82497033 572032367 /nfs/dbraw/zinc/03/23/67/572032367.db2.gz CCHCMYAQQYFQBO-UHFFFAOYSA-N 2 2 177.251 0.576 10 30 ACEELP C#CCC[NH2+]CC[N@@H+](C)CC 82497082 572032926 /nfs/dbraw/zinc/03/29/26/572032926.db2.gz XTYCQXXKZABBGT-UHFFFAOYSA-N 2 2 154.257 0.551 10 30 ACEELP C#CCC[NH2+]CC[N@H+](C)CC 82497082 572032927 /nfs/dbraw/zinc/03/29/27/572032927.db2.gz XTYCQXXKZABBGT-UHFFFAOYSA-N 2 2 154.257 0.551 10 30 ACEELP C#CCC[NH2+][C@@H](C)Cn1cc[nH+]c1 82496980 572033147 /nfs/dbraw/zinc/03/31/47/572033147.db2.gz MMVAHHGPYWTAAE-JTQLQIEISA-N 2 2 177.251 0.885 10 30 ACEELP C[N@H+](CCCC#N)[C@@H]1CCC[NH2+]C1 82499559 572033522 /nfs/dbraw/zinc/03/35/22/572033522.db2.gz UACZMQXYIMFPKQ-SNVBAGLBSA-N 2 2 181.283 0.974 10 30 ACEELP C[N@@H+](CCCC#N)[C@@H]1CCC[NH2+]C1 82499559 572033523 /nfs/dbraw/zinc/03/35/23/572033523.db2.gz UACZMQXYIMFPKQ-SNVBAGLBSA-N 2 2 181.283 0.974 10 30 ACEELP C[N@H+](CCCC#N)[C@H]1CCC[NH2+]C1 82499561 572033562 /nfs/dbraw/zinc/03/35/62/572033562.db2.gz UACZMQXYIMFPKQ-JTQLQIEISA-N 2 2 181.283 0.974 10 30 ACEELP C[N@@H+](CCCC#N)[C@H]1CCC[NH2+]C1 82499561 572033564 /nfs/dbraw/zinc/03/35/64/572033564.db2.gz UACZMQXYIMFPKQ-JTQLQIEISA-N 2 2 181.283 0.974 10 30 ACEELP C#CCC[NH2+]C[C@@H](C)[NH+](C)C 82507228 572034286 /nfs/dbraw/zinc/03/42/86/572034286.db2.gz PHQGESRJQWLKJI-SECBINFHSA-N 2 2 154.257 0.549 10 30 ACEELP [NH3+]CC/[NH+]=C\c1ccc[nH]1 114283115 572040631 /nfs/dbraw/zinc/04/06/31/572040631.db2.gz OEFUYTVCUBVHMD-TWGQIWQCSA-N 2 2 137.186 0.392 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@]1(C)CCO[C@@H]1C 235597704 572042454 /nfs/dbraw/zinc/04/24/54/572042454.db2.gz LILUMVYSDXGYRX-GHMZBOCLSA-N 2 2 196.294 0.366 10 30 ACEELP C=CCC(=O)C[NH+]1CCC([NH3+])CC1 124278450 572051186 /nfs/dbraw/zinc/05/11/86/572051186.db2.gz JKOYBPYRMZUKEV-UHFFFAOYSA-N 2 2 182.267 0.555 10 30 ACEELP C[NH+](C)CCC[N@H+](C)C[C@@H]1CO1 82541369 572051948 /nfs/dbraw/zinc/05/19/48/572051948.db2.gz VMYNYWFRIWWPEQ-SECBINFHSA-N 2 2 172.272 0.269 10 30 ACEELP C[NH+](C)CCC[N@@H+](C)C[C@@H]1CO1 82541369 572051949 /nfs/dbraw/zinc/05/19/49/572051949.db2.gz VMYNYWFRIWWPEQ-SECBINFHSA-N 2 2 172.272 0.269 10 30 ACEELP C[NH+](C)CCC[N@H+](C)C[C@H]1CO1 82541373 572053522 /nfs/dbraw/zinc/05/35/22/572053522.db2.gz VMYNYWFRIWWPEQ-VIFPVBQESA-N 2 2 172.272 0.269 10 30 ACEELP C[NH+](C)CCC[N@@H+](C)C[C@H]1CO1 82541373 572053525 /nfs/dbraw/zinc/05/35/25/572053525.db2.gz VMYNYWFRIWWPEQ-VIFPVBQESA-N 2 2 172.272 0.269 10 30 ACEELP CN(CC[NH+](C)C)CC[C@](C)([NH3+])C#N 82543240 572054555 /nfs/dbraw/zinc/05/45/55/572054555.db2.gz UATDYNBTTPGAFY-JTQLQIEISA-N 2 2 198.314 0.111 10 30 ACEELP C[NH+](C)CCC[N@H+](C)CC[C@@H](N)C#N 82543270 572054705 /nfs/dbraw/zinc/05/47/05/572054705.db2.gz GBDZKHWKLFOLQP-SNVBAGLBSA-N 2 2 198.314 0.111 10 30 ACEELP C[NH+](C)CCC[N@@H+](C)CC[C@@H](N)C#N 82543270 572054709 /nfs/dbraw/zinc/05/47/09/572054709.db2.gz GBDZKHWKLFOLQP-SNVBAGLBSA-N 2 2 198.314 0.111 10 30 ACEELP CN(CCC[NH+](C)C)CC[C@@H]([NH3+])C#N 82543270 572054710 /nfs/dbraw/zinc/05/47/10/572054710.db2.gz GBDZKHWKLFOLQP-SNVBAGLBSA-N 2 2 198.314 0.111 10 30 ACEELP CN(CC[NH+](C)C)CC[C@@](C)([NH3+])C#N 82543239 572055294 /nfs/dbraw/zinc/05/52/94/572055294.db2.gz UATDYNBTTPGAFY-SNVBAGLBSA-N 2 2 198.314 0.111 10 30 ACEELP C#CC[N@@H+](C)CCC[NH+](C)C 82543092 572055529 /nfs/dbraw/zinc/05/55/29/572055529.db2.gz KGLKRZZIVJWOPO-UHFFFAOYSA-N 2 2 154.257 0.503 10 30 ACEELP C#CC[N@H+](C)CCC[NH+](C)C 82543092 572055533 /nfs/dbraw/zinc/05/55/33/572055533.db2.gz KGLKRZZIVJWOPO-UHFFFAOYSA-N 2 2 154.257 0.503 10 30 ACEELP CN(CCC[NH+](C)C)C[C@](C)([NH3+])C#N 82543293 572056143 /nfs/dbraw/zinc/05/61/43/572056143.db2.gz GPHYUUFCCUSUCI-SNVBAGLBSA-N 2 2 198.314 0.111 10 30 ACEELP C[NH+](C)CCC[N@H+](C)CCC=O 82542517 572056370 /nfs/dbraw/zinc/05/63/70/572056370.db2.gz NNOGFEOIQXGDNW-UHFFFAOYSA-N 2 2 172.272 0.459 10 30 ACEELP C[NH+](C)CCC[N@@H+](C)CCC=O 82542517 572056372 /nfs/dbraw/zinc/05/63/72/572056372.db2.gz NNOGFEOIQXGDNW-UHFFFAOYSA-N 2 2 172.272 0.459 10 30 ACEELP CN(CCC[NH+](C)C)C[C@@](C)([NH3+])C#N 82543292 572056673 /nfs/dbraw/zinc/05/66/73/572056673.db2.gz GPHYUUFCCUSUCI-JTQLQIEISA-N 2 2 198.314 0.111 10 30 ACEELP C[NH+](C)CCC[N@H+](C)CC[C@H](N)C#N 82543269 572057276 /nfs/dbraw/zinc/05/72/76/572057276.db2.gz GBDZKHWKLFOLQP-JTQLQIEISA-N 2 2 198.314 0.111 10 30 ACEELP C[NH+](C)CCC[N@@H+](C)CC[C@H](N)C#N 82543269 572057278 /nfs/dbraw/zinc/05/72/78/572057278.db2.gz GBDZKHWKLFOLQP-JTQLQIEISA-N 2 2 198.314 0.111 10 30 ACEELP CN(CCC[NH+](C)C)CC[C@H]([NH3+])C#N 82543269 572057279 /nfs/dbraw/zinc/05/72/79/572057279.db2.gz GBDZKHWKLFOLQP-JTQLQIEISA-N 2 2 198.314 0.111 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@H]1CCO[C@@H]1C 235614229 572071704 /nfs/dbraw/zinc/07/17/04/572071704.db2.gz SRYCEEPSPQEVBY-GHMZBOCLSA-N 2 2 198.310 0.777 10 30 ACEELP C#CC[NH2+]CC[NH2+]C[C@H]1CCO[C@@H]1C 235614128 572072388 /nfs/dbraw/zinc/07/23/88/572072388.db2.gz MYKXBRXGZYGOBM-GHMZBOCLSA-N 2 2 196.294 0.224 10 30 ACEELP C=C(C)C[NH2+]C[C@H]1C[N@@H+](C)CCN1C 82669106 572082020 /nfs/dbraw/zinc/08/20/20/572082020.db2.gz AHPFAIUGUTUADO-NSHDSACASA-N 2 2 197.326 0.398 10 30 ACEELP C=C(C)C[NH2+]C[C@H]1C[N@H+](C)CCN1C 82669106 572082023 /nfs/dbraw/zinc/08/20/23/572082023.db2.gz AHPFAIUGUTUADO-NSHDSACASA-N 2 2 197.326 0.398 10 30 ACEELP C=CC[NH2+]C[C@@H]1C[N@@H+](C)CCN1C 82669035 572082371 /nfs/dbraw/zinc/08/23/71/572082371.db2.gz MOQLMXLWAVEEGM-SNVBAGLBSA-N 2 2 183.299 0.008 10 30 ACEELP C=CC[NH2+]C[C@@H]1C[N@H+](C)CCN1C 82669035 572082373 /nfs/dbraw/zinc/08/23/73/572082373.db2.gz MOQLMXLWAVEEGM-SNVBAGLBSA-N 2 2 183.299 0.008 10 30 ACEELP C=C(C)C[NH2+]C[C@@H]1C[N@@H+](C)CCN1C 82669105 572082967 /nfs/dbraw/zinc/08/29/67/572082967.db2.gz AHPFAIUGUTUADO-LLVKDONJSA-N 2 2 197.326 0.398 10 30 ACEELP C=C(C)C[NH2+]C[C@@H]1C[N@H+](C)CCN1C 82669105 572082969 /nfs/dbraw/zinc/08/29/69/572082969.db2.gz AHPFAIUGUTUADO-LLVKDONJSA-N 2 2 197.326 0.398 10 30 ACEELP C[N@H+](CCC/C(N)=[NH+]/O)C1CC1 37081174 572084828 /nfs/dbraw/zinc/08/48/28/572084828.db2.gz ZOYYXSQURNCNPW-UHFFFAOYSA-N 2 2 171.244 0.607 10 30 ACEELP C[N@@H+](CCC/C(N)=[NH+]/O)C1CC1 37081174 572084829 /nfs/dbraw/zinc/08/48/29/572084829.db2.gz ZOYYXSQURNCNPW-UHFFFAOYSA-N 2 2 171.244 0.607 10 30 ACEELP CC[N@H+](CCC/C(N)=[NH+]/O)C1CC1 37080047 572084992 /nfs/dbraw/zinc/08/49/92/572084992.db2.gz VBEBYIDBONWZDJ-UHFFFAOYSA-N 2 2 185.271 0.997 10 30 ACEELP CC[N@@H+](CCC/C(N)=[NH+]/O)C1CC1 37080047 572084994 /nfs/dbraw/zinc/08/49/94/572084994.db2.gz VBEBYIDBONWZDJ-UHFFFAOYSA-N 2 2 185.271 0.997 10 30 ACEELP C#C[C@@H]([NH2+]C[C@@H]1CCC[NH2+]1)C(C)C 300934461 572089771 /nfs/dbraw/zinc/08/97/71/572089771.db2.gz OARFTSALFLKGDZ-WDEREUQCSA-N 2 2 180.295 0.986 10 30 ACEELP C#C[C@H]([NH2+]C[C@@H]1CCC[NH2+]1)C(C)C 300934459 572090310 /nfs/dbraw/zinc/09/03/10/572090310.db2.gz OARFTSALFLKGDZ-QWRGUYRKSA-N 2 2 180.295 0.986 10 30 ACEELP C#C[C@H]([NH2+]C[C@H]1CCC[NH2+]1)C(C)C 300934457 572090957 /nfs/dbraw/zinc/09/09/57/572090957.db2.gz OARFTSALFLKGDZ-MNOVXSKESA-N 2 2 180.295 0.986 10 30 ACEELP C#C[C@@H]([NH2+]C[C@H]1CCC[NH2+]1)C(C)C 300934455 572091245 /nfs/dbraw/zinc/09/12/45/572091245.db2.gz OARFTSALFLKGDZ-GHMZBOCLSA-N 2 2 180.295 0.986 10 30 ACEELP CCC[N@H+](C)CCC/C(N)=[NH+]/O 37098467 572094339 /nfs/dbraw/zinc/09/43/39/572094339.db2.gz JEUQJFBQJHVHRW-UHFFFAOYSA-N 2 2 173.260 0.855 10 30 ACEELP CCC[N@@H+](C)CCC/C(N)=[NH+]/O 37098467 572094341 /nfs/dbraw/zinc/09/43/41/572094341.db2.gz JEUQJFBQJHVHRW-UHFFFAOYSA-N 2 2 173.260 0.855 10 30 ACEELP C=CC[N@@H+](CCO)C[C@@H]([NH3+])CCC 220151634 572110474 /nfs/dbraw/zinc/11/04/74/572110474.db2.gz WQCFLDYWTUMZHU-JTQLQIEISA-N 2 2 186.299 0.594 10 30 ACEELP C=CC[N@H+](CCO)C[C@@H]([NH3+])CCC 220151634 572110476 /nfs/dbraw/zinc/11/04/76/572110476.db2.gz WQCFLDYWTUMZHU-JTQLQIEISA-N 2 2 186.299 0.594 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@@H]1CCO[C@@H]1C 235633293 572120380 /nfs/dbraw/zinc/12/03/80/572120380.db2.gz SRYCEEPSPQEVBY-MNOVXSKESA-N 2 2 198.310 0.777 10 30 ACEELP C#CC[NH2+]CC[NH2+]C[C@@H]1CCO[C@@H]1C 235633199 572121754 /nfs/dbraw/zinc/12/17/54/572121754.db2.gz MYKXBRXGZYGOBM-MNOVXSKESA-N 2 2 196.294 0.224 10 30 ACEELP C=CC[N@@H+]1C[C@H](C[NH3+])O[C@H](C)C1 71496538 572130786 /nfs/dbraw/zinc/13/07/86/572130786.db2.gz JLEPFIFIHFOPFB-BDAKNGLRSA-N 2 2 170.256 0.220 10 30 ACEELP C=CC[N@H+]1C[C@H](C[NH3+])O[C@H](C)C1 71496538 572130789 /nfs/dbraw/zinc/13/07/89/572130789.db2.gz JLEPFIFIHFOPFB-BDAKNGLRSA-N 2 2 170.256 0.220 10 30 ACEELP C#CC[NH2+]Cc1c[nH+]c(N(C)C)n1C 69717942 572134771 /nfs/dbraw/zinc/13/47/71/572134771.db2.gz UHSVELYALWVWPY-UHFFFAOYSA-N 2 2 192.266 0.209 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@]1(C)CCO[C@H]1C 300370998 572140105 /nfs/dbraw/zinc/14/01/05/572140105.db2.gz LILUMVYSDXGYRX-QWRGUYRKSA-N 2 2 196.294 0.366 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@@]1(C)CCO[C@H]1C 300375133 572141301 /nfs/dbraw/zinc/14/13/01/572141301.db2.gz PEHMNWNTJZURRZ-QWRGUYRKSA-N 2 2 198.310 0.919 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@@]1(C)CCO[C@@H]1C 235643799 572142035 /nfs/dbraw/zinc/14/20/35/572142035.db2.gz PEHMNWNTJZURRZ-MNOVXSKESA-N 2 2 198.310 0.919 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@]1(C)CCO[C@@H]1C 235643732 572142849 /nfs/dbraw/zinc/14/28/49/572142849.db2.gz LILUMVYSDXGYRX-MNOVXSKESA-N 2 2 196.294 0.366 10 30 ACEELP C[NH2+]CC[N@H+](C)CCCCC#N 69802040 572146152 /nfs/dbraw/zinc/14/61/52/572146152.db2.gz HMWIXCITFHUPMQ-UHFFFAOYSA-N 2 2 169.272 0.831 10 30 ACEELP C#CCC[N@H+]1CC[C@@H]([NH2+]CC)C1 69790709 572144768 /nfs/dbraw/zinc/14/47/68/572144768.db2.gz OVHYMOCZJMZFDO-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CCC[N@@H+]1CC[C@@H]([NH2+]CC)C1 69790709 572144771 /nfs/dbraw/zinc/14/47/71/572144771.db2.gz OVHYMOCZJMZFDO-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CCC[N@H+]1CC[C@H]([NH2+]CC)C1 69790711 572144936 /nfs/dbraw/zinc/14/49/36/572144936.db2.gz OVHYMOCZJMZFDO-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C#CCC[N@@H+]1CC[C@H]([NH2+]CC)C1 69790711 572144939 /nfs/dbraw/zinc/14/49/39/572144939.db2.gz OVHYMOCZJMZFDO-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[NH2+]CC[NH2+]C[C@H]1CCO[C@H]1C 300380857 572146137 /nfs/dbraw/zinc/14/61/37/572146137.db2.gz MYKXBRXGZYGOBM-WDEREUQCSA-N 2 2 196.294 0.224 10 30 ACEELP C[NH2+]CC[N@@H+](C)CCCCC#N 69802040 572146156 /nfs/dbraw/zinc/14/61/56/572146156.db2.gz HMWIXCITFHUPMQ-UHFFFAOYSA-N 2 2 169.272 0.831 10 30 ACEELP C#C[C@@H](CCC)[N@@H+]1CC[C@H]([NH3+])C1 300399954 572147682 /nfs/dbraw/zinc/14/76/82/572147682.db2.gz ZHBBVCJELNDXIC-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@@H](CCC)[N@H+]1CC[C@H]([NH3+])C1 300399954 572147684 /nfs/dbraw/zinc/14/76/84/572147684.db2.gz ZHBBVCJELNDXIC-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@H]1CCO[C@H]1C 300387823 572152111 /nfs/dbraw/zinc/15/21/11/572152111.db2.gz SRYCEEPSPQEVBY-WDEREUQCSA-N 2 2 198.310 0.777 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@H]1C[C@H]1CCC 300389289 572153908 /nfs/dbraw/zinc/15/39/08/572153908.db2.gz RXKNVOUABYTXKZ-MNOVXSKESA-N 2 2 180.295 0.987 10 30 ACEELP C[N@@H+]1CC[C@@H](C[NH2+]CCC#N)C1 37485039 572158651 /nfs/dbraw/zinc/15/86/51/572158651.db2.gz NCUQWTODAAIVTQ-VIFPVBQESA-N 2 2 167.256 0.441 10 30 ACEELP C[N@H+]1CC[C@@H](C[NH2+]CCC#N)C1 37485039 572158654 /nfs/dbraw/zinc/15/86/54/572158654.db2.gz NCUQWTODAAIVTQ-VIFPVBQESA-N 2 2 167.256 0.441 10 30 ACEELP C=CC[NH+](CC=C)C[C@@]1([NH3+])CCOC1 82986362 572159774 /nfs/dbraw/zinc/15/97/74/572159774.db2.gz SAZQCCREFQVBRT-NSHDSACASA-N 2 2 196.294 0.778 10 30 ACEELP C[C@H](C#N)C[NH2+]C[C@H]1CC[N@H+](C)C1 37484966 572159828 /nfs/dbraw/zinc/15/98/28/572159828.db2.gz ICPJNTASBOTGLY-NXEZZACHSA-N 2 2 181.283 0.687 10 30 ACEELP C[C@H](C#N)C[NH2+]C[C@H]1CC[N@@H+](C)C1 37484966 572159831 /nfs/dbraw/zinc/15/98/31/572159831.db2.gz ICPJNTASBOTGLY-NXEZZACHSA-N 2 2 181.283 0.687 10 30 ACEELP C[C@H](C#N)C[NH2+]C[C@@H]1CC[N@@H+](C)C1 37484964 572161119 /nfs/dbraw/zinc/16/11/19/572161119.db2.gz ICPJNTASBOTGLY-ZJUUUORDSA-N 2 2 181.283 0.687 10 30 ACEELP C=CC[NH+](CC=C)C[C@]1([NH3+])CCOC1 82986361 572161634 /nfs/dbraw/zinc/16/16/34/572161634.db2.gz SAZQCCREFQVBRT-LLVKDONJSA-N 2 2 196.294 0.778 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@H]1C[C@H]1CC 300391977 572161911 /nfs/dbraw/zinc/16/19/11/572161911.db2.gz WHATYGPJOQNUKY-ZJUUUORDSA-N 2 2 166.268 0.597 10 30 ACEELP CCCc1[nH+]ccn1C[C@@H]([NH3+])C#N 69964554 572163546 /nfs/dbraw/zinc/16/35/46/572163546.db2.gz JQZKZXJCSYODIL-QMMMGPOBSA-N 2 2 178.239 0.686 10 30 ACEELP CC[C@@H]1C[C@@H]1[NH2+]CCC/C(N)=[NH+]/O 300393586 572167668 /nfs/dbraw/zinc/16/76/68/572167668.db2.gz YASBXYFWZWZYFF-SFYZADRCSA-N 2 2 185.271 0.901 10 30 ACEELP C#C[C@H](C)[NH2+][C@@]1(C[NH3+])CCS[C@H]1C 300352185 572170432 /nfs/dbraw/zinc/17/04/32/572170432.db2.gz IWGRXGAWCIDOCD-LPEHRKFASA-N 2 2 198.335 0.821 10 30 ACEELP COCC[N@H+](CCC#N)C[C@@H](C)C[NH3+] 70067888 572171347 /nfs/dbraw/zinc/17/13/47/572171347.db2.gz ITANTNMGMCUWNX-JTQLQIEISA-N 2 2 199.298 0.443 10 30 ACEELP COCC[N@@H+](CCC#N)C[C@@H](C)C[NH3+] 70067888 572171350 /nfs/dbraw/zinc/17/13/50/572171350.db2.gz ITANTNMGMCUWNX-JTQLQIEISA-N 2 2 199.298 0.443 10 30 ACEELP C#C[C@H](CCC)[N@@H+]1CC[C@H]([NH3+])C1 300399955 572171581 /nfs/dbraw/zinc/17/15/81/572171581.db2.gz ZHBBVCJELNDXIC-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@H](CCC)[N@H+]1CC[C@H]([NH3+])C1 300399955 572171583 /nfs/dbraw/zinc/17/15/83/572171583.db2.gz ZHBBVCJELNDXIC-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP COCC[N@H+](CCC#N)C[C@H](C)C[NH3+] 70067889 572171954 /nfs/dbraw/zinc/17/19/54/572171954.db2.gz ITANTNMGMCUWNX-SNVBAGLBSA-N 2 2 199.298 0.443 10 30 ACEELP COCC[N@@H+](CCC#N)C[C@H](C)C[NH3+] 70067889 572171956 /nfs/dbraw/zinc/17/19/56/572171956.db2.gz ITANTNMGMCUWNX-SNVBAGLBSA-N 2 2 199.298 0.443 10 30 ACEELP C[C@@H](C[NH3+])C[N@H+](C)[C@@H](C)CC#N 70067842 572172212 /nfs/dbraw/zinc/17/22/12/572172212.db2.gz ZWWOSAGTVBJLDO-IUCAKERBSA-N 2 2 169.272 0.815 10 30 ACEELP C[C@@H](C[NH3+])C[N@@H+](C)[C@@H](C)CC#N 70067842 572172215 /nfs/dbraw/zinc/17/22/15/572172215.db2.gz ZWWOSAGTVBJLDO-IUCAKERBSA-N 2 2 169.272 0.815 10 30 ACEELP C[C@@H](C[NH3+])C[N@H+](C)[C@H](C)CC#N 70067843 572172371 /nfs/dbraw/zinc/17/23/71/572172371.db2.gz ZWWOSAGTVBJLDO-DTWKUNHWSA-N 2 2 169.272 0.815 10 30 ACEELP C[C@@H](C[NH3+])C[N@@H+](C)[C@H](C)CC#N 70067843 572172375 /nfs/dbraw/zinc/17/23/75/572172375.db2.gz ZWWOSAGTVBJLDO-DTWKUNHWSA-N 2 2 169.272 0.815 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C[NH3+])CCS[C@H]1C 300352184 572174518 /nfs/dbraw/zinc/17/45/18/572174518.db2.gz IWGRXGAWCIDOCD-GUBZILKMSA-N 2 2 198.335 0.821 10 30 ACEELP C[C@@H](C#N)C[N@@H+](C)C[C@H](C)C[NH3+] 70066657 572176654 /nfs/dbraw/zinc/17/66/54/572176654.db2.gz AOEKHASUTPBHDG-BDAKNGLRSA-N 2 2 169.272 0.673 10 30 ACEELP C[C@@H](C#N)C[N@H+](C)C[C@H](C)C[NH3+] 70066657 572176657 /nfs/dbraw/zinc/17/66/57/572176657.db2.gz AOEKHASUTPBHDG-BDAKNGLRSA-N 2 2 169.272 0.673 10 30 ACEELP C[C@@H](C[NH3+])C[N@H+](C)C[C@@H](C)C#N 70066656 572177503 /nfs/dbraw/zinc/17/75/03/572177503.db2.gz AOEKHASUTPBHDG-IUCAKERBSA-N 2 2 169.272 0.673 10 30 ACEELP C[C@@H](C[NH3+])C[N@@H+](C)C[C@@H](C)C#N 70066656 572177505 /nfs/dbraw/zinc/17/75/05/572177505.db2.gz AOEKHASUTPBHDG-IUCAKERBSA-N 2 2 169.272 0.673 10 30 ACEELP C[C@@H](C[NH3+])C[N@H+](C)CCC#N 70066167 572178090 /nfs/dbraw/zinc/17/80/90/572178090.db2.gz GAYMMGILGUKNHN-QMMMGPOBSA-N 2 2 155.245 0.427 10 30 ACEELP C[C@@H](C[NH3+])C[N@@H+](C)CCC#N 70066167 572178094 /nfs/dbraw/zinc/17/80/94/572178094.db2.gz GAYMMGILGUKNHN-QMMMGPOBSA-N 2 2 155.245 0.427 10 30 ACEELP C[NH2+]C[C@@H](C)C[N@H+](C)C[C@@H](C)C#N 70066649 572178301 /nfs/dbraw/zinc/17/83/01/572178301.db2.gz NIRXQDSAJPNLOT-VHSXEESVSA-N 2 2 183.299 0.933 10 30 ACEELP C[NH2+]C[C@@H](C)C[N@@H+](C)C[C@@H](C)C#N 70066649 572178306 /nfs/dbraw/zinc/17/83/06/572178306.db2.gz NIRXQDSAJPNLOT-VHSXEESVSA-N 2 2 183.299 0.933 10 30 ACEELP CC[N@@H+](CCC#N)C[C@H](C)C[NH3+] 70066639 572178837 /nfs/dbraw/zinc/17/88/37/572178837.db2.gz RPVBILQZYYFAAI-SECBINFHSA-N 2 2 169.272 0.817 10 30 ACEELP C[C@@H](C[NH3+])C[N@H+](CCC#N)C1CC1 70066840 572178773 /nfs/dbraw/zinc/17/87/73/572178773.db2.gz ACAPSAXRQSPMIQ-VIFPVBQESA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H](C[NH3+])C[N@@H+](CCC#N)C1CC1 70066840 572178776 /nfs/dbraw/zinc/17/87/76/572178776.db2.gz ACAPSAXRQSPMIQ-VIFPVBQESA-N 2 2 181.283 0.959 10 30 ACEELP CC[N@H+](CCC#N)C[C@H](C)C[NH3+] 70066639 572178835 /nfs/dbraw/zinc/17/88/35/572178835.db2.gz RPVBILQZYYFAAI-SECBINFHSA-N 2 2 169.272 0.817 10 30 ACEELP CC[N@H+](CCC#N)C[C@@H](C)C[NH3+] 70066638 572179427 /nfs/dbraw/zinc/17/94/27/572179427.db2.gz RPVBILQZYYFAAI-VIFPVBQESA-N 2 2 169.272 0.817 10 30 ACEELP CC[N@@H+](CCC#N)C[C@@H](C)C[NH3+] 70066638 572179428 /nfs/dbraw/zinc/17/94/28/572179428.db2.gz RPVBILQZYYFAAI-VIFPVBQESA-N 2 2 169.272 0.817 10 30 ACEELP C[NH2+]C[C@H](C)C[N@H+](C)C[C@@H](C)C#N 70066648 572179654 /nfs/dbraw/zinc/17/96/54/572179654.db2.gz NIRXQDSAJPNLOT-UWVGGRQHSA-N 2 2 183.299 0.933 10 30 ACEELP C[NH2+]C[C@H](C)C[N@@H+](C)C[C@@H](C)C#N 70066648 572179659 /nfs/dbraw/zinc/17/96/59/572179659.db2.gz NIRXQDSAJPNLOT-UWVGGRQHSA-N 2 2 183.299 0.933 10 30 ACEELP C[C@H](C[NH3+])C[N@H+](C)CCC#N 70066168 572179861 /nfs/dbraw/zinc/17/98/61/572179861.db2.gz GAYMMGILGUKNHN-MRVPVSSYSA-N 2 2 155.245 0.427 10 30 ACEELP C[C@H](C[NH3+])C[N@@H+](C)CCC#N 70066168 572179862 /nfs/dbraw/zinc/17/98/62/572179862.db2.gz GAYMMGILGUKNHN-MRVPVSSYSA-N 2 2 155.245 0.427 10 30 ACEELP C[C@H](C[NH3+])C[N@H+](CCC#N)C1CC1 70066841 572179928 /nfs/dbraw/zinc/17/99/28/572179928.db2.gz ACAPSAXRQSPMIQ-SECBINFHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H](C[NH3+])C[N@@H+](CCC#N)C1CC1 70066841 572179930 /nfs/dbraw/zinc/17/99/30/572179930.db2.gz ACAPSAXRQSPMIQ-SECBINFHSA-N 2 2 181.283 0.959 10 30 ACEELP C#CCC[NH2+]CC[NH+]1CCCC1 70159596 572183215 /nfs/dbraw/zinc/18/32/15/572183215.db2.gz DQUNREUIRDKXIL-UHFFFAOYSA-N 2 2 166.268 0.695 10 30 ACEELP C#CCC[NH2+]CCCn1cc[nH+]c1 70190999 572192338 /nfs/dbraw/zinc/19/23/38/572192338.db2.gz AOVUCRBRTVDWPX-UHFFFAOYSA-N 2 2 177.251 0.886 10 30 ACEELP C[NH+](C)C1CC[NH+](C[C@H]2CO2)CC1 36192022 572198961 /nfs/dbraw/zinc/19/89/61/572198961.db2.gz ZEUYZHMQQXGOHM-JTQLQIEISA-N 2 2 184.283 0.411 10 30 ACEELP C[C@H](C#N)C[N@H+](C)C1CC[NH2+]CC1 36301734 572203776 /nfs/dbraw/zinc/20/37/76/572203776.db2.gz ZASPTXSDKCZMND-SECBINFHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@H](C#N)C[N@@H+](C)C1CC[NH2+]CC1 36301734 572203779 /nfs/dbraw/zinc/20/37/79/572203779.db2.gz ZASPTXSDKCZMND-SECBINFHSA-N 2 2 181.283 0.830 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@@]12CCO[C@H]2C 711954431 572209145 /nfs/dbraw/zinc/20/91/45/572209145.db2.gz KDSYVCGCZIXDTE-DCAQKATOSA-N 2 2 194.278 0.200 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@@]12CCO[C@H]2C 711954431 572209147 /nfs/dbraw/zinc/20/91/47/572209147.db2.gz KDSYVCGCZIXDTE-DCAQKATOSA-N 2 2 194.278 0.200 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@@]12CCO[C@@H]2C 711954438 572209182 /nfs/dbraw/zinc/20/91/82/572209182.db2.gz KDSYVCGCZIXDTE-VWYCJHECSA-N 2 2 194.278 0.200 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@@]12CCO[C@@H]2C 711954438 572209185 /nfs/dbraw/zinc/20/91/85/572209185.db2.gz KDSYVCGCZIXDTE-VWYCJHECSA-N 2 2 194.278 0.200 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@]12CCO[C@@H]2C 711954435 572209205 /nfs/dbraw/zinc/20/92/05/572209205.db2.gz KDSYVCGCZIXDTE-OUAUKWLOSA-N 2 2 194.278 0.200 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@]12CCO[C@@H]2C 711954435 572209209 /nfs/dbraw/zinc/20/92/09/572209209.db2.gz KDSYVCGCZIXDTE-OUAUKWLOSA-N 2 2 194.278 0.200 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@]12CCO[C@H]2C 711954433 572209262 /nfs/dbraw/zinc/20/92/62/572209262.db2.gz KDSYVCGCZIXDTE-GARJFASQSA-N 2 2 194.278 0.200 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@]12CCO[C@H]2C 711954433 572209266 /nfs/dbraw/zinc/20/92/66/572209266.db2.gz KDSYVCGCZIXDTE-GARJFASQSA-N 2 2 194.278 0.200 10 30 ACEELP C[C@H](CC#N)[NH2+]C[C@@H]1CC[N@H+](C)C1 37871524 572226229 /nfs/dbraw/zinc/22/62/29/572226229.db2.gz OJVYZDNRVJRTOH-ZJUUUORDSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@H](CC#N)[NH2+]C[C@@H]1CC[N@@H+](C)C1 37871524 572226233 /nfs/dbraw/zinc/22/62/33/572226233.db2.gz OJVYZDNRVJRTOH-ZJUUUORDSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@H](CC#N)[NH2+]C[C@H]1CC[N@H+](C)C1 37871526 572226423 /nfs/dbraw/zinc/22/64/23/572226423.db2.gz OJVYZDNRVJRTOH-NXEZZACHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@H](CC#N)[NH2+]C[C@H]1CC[N@@H+](C)C1 37871526 572226425 /nfs/dbraw/zinc/22/64/25/572226425.db2.gz OJVYZDNRVJRTOH-NXEZZACHSA-N 2 2 181.283 0.830 10 30 ACEELP C=C[C@H]([NH2+]C)[C@H]1CSCC[N@@H+]1C 234431052 572228907 /nfs/dbraw/zinc/22/89/07/572228907.db2.gz YFVPJYPYQHCDAE-DTWKUNHWSA-N 2 2 186.324 0.808 10 30 ACEELP C=C[C@H]([NH2+]C)[C@H]1CSCC[N@H+]1C 234431052 572228910 /nfs/dbraw/zinc/22/89/10/572228910.db2.gz YFVPJYPYQHCDAE-DTWKUNHWSA-N 2 2 186.324 0.808 10 30 ACEELP C[C@H](C#N)C[NH2+]CCC[NH+](C)C 36984830 572232637 /nfs/dbraw/zinc/23/26/37/572232637.db2.gz FDDGFXSBUSOGLG-SECBINFHSA-N 2 2 169.272 0.687 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@@]1(C)[C@@H](C)OC 712014346 572237222 /nfs/dbraw/zinc/23/72/22/572237222.db2.gz ABSDEHVWNQMITR-OUAUKWLOSA-N 2 2 196.294 0.446 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@@]1(C)[C@@H](C)OC 712014346 572237224 /nfs/dbraw/zinc/23/72/24/572237224.db2.gz ABSDEHVWNQMITR-OUAUKWLOSA-N 2 2 196.294 0.446 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@@]1(C)[C@H](C)OC 712014344 572238761 /nfs/dbraw/zinc/23/87/61/572238761.db2.gz ABSDEHVWNQMITR-GARJFASQSA-N 2 2 196.294 0.446 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@@]1(C)[C@H](C)OC 712014344 572238765 /nfs/dbraw/zinc/23/87/65/572238765.db2.gz ABSDEHVWNQMITR-GARJFASQSA-N 2 2 196.294 0.446 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@]1(C)[C@H](C)OC 712014337 572238958 /nfs/dbraw/zinc/23/89/58/572238958.db2.gz ABSDEHVWNQMITR-DCAQKATOSA-N 2 2 196.294 0.446 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@]1(C)[C@H](C)OC 712014337 572238959 /nfs/dbraw/zinc/23/89/59/572238959.db2.gz ABSDEHVWNQMITR-DCAQKATOSA-N 2 2 196.294 0.446 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@]12COC[C@@H]2C 712046307 572247359 /nfs/dbraw/zinc/24/73/59/572247359.db2.gz NHKCALYTYVAYLP-GARJFASQSA-N 2 2 194.278 0.058 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@]12COC[C@@H]2C 712046307 572247360 /nfs/dbraw/zinc/24/73/60/572247360.db2.gz NHKCALYTYVAYLP-GARJFASQSA-N 2 2 194.278 0.058 10 30 ACEELP C=C[C@@H](C)[NH2+]C[C@@H]1C[N@H+](C)CCN1C 235212716 572246199 /nfs/dbraw/zinc/24/61/99/572246199.db2.gz IATCLCVEEKIHNQ-GHMZBOCLSA-N 2 2 197.326 0.396 10 30 ACEELP C=C[C@@H](C)[NH2+]C[C@@H]1C[N@@H+](C)CCN1C 235212716 572246200 /nfs/dbraw/zinc/24/62/00/572246200.db2.gz IATCLCVEEKIHNQ-GHMZBOCLSA-N 2 2 197.326 0.396 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@@]12COC[C@H]2C 712046325 572247017 /nfs/dbraw/zinc/24/70/17/572247017.db2.gz NHKCALYTYVAYLP-VWYCJHECSA-N 2 2 194.278 0.058 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@@]12COC[C@H]2C 712046325 572247019 /nfs/dbraw/zinc/24/70/19/572247019.db2.gz NHKCALYTYVAYLP-VWYCJHECSA-N 2 2 194.278 0.058 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@@]12COC[C@@H]2C 712046306 572247093 /nfs/dbraw/zinc/24/70/93/572247093.db2.gz NHKCALYTYVAYLP-DCAQKATOSA-N 2 2 194.278 0.058 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@@]12COC[C@@H]2C 712046306 572247094 /nfs/dbraw/zinc/24/70/94/572247094.db2.gz NHKCALYTYVAYLP-DCAQKATOSA-N 2 2 194.278 0.058 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH3+])[C@]12COC[C@H]2C 712046308 572247504 /nfs/dbraw/zinc/24/75/04/572247504.db2.gz NHKCALYTYVAYLP-OUAUKWLOSA-N 2 2 194.278 0.058 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH3+])[C@]12COC[C@H]2C 712046308 572247508 /nfs/dbraw/zinc/24/75/08/572247508.db2.gz NHKCALYTYVAYLP-OUAUKWLOSA-N 2 2 194.278 0.058 10 30 ACEELP N#CCCCC[N@H+]1CC[C@H]([NH3+])C1 50243771 572252176 /nfs/dbraw/zinc/25/21/76/572252176.db2.gz YJELNWOECGDAOE-VIFPVBQESA-N 2 2 167.256 0.713 10 30 ACEELP N#CCCCC[N@@H+]1CC[C@H]([NH3+])C1 50243771 572252177 /nfs/dbraw/zinc/25/21/77/572252177.db2.gz YJELNWOECGDAOE-VIFPVBQESA-N 2 2 167.256 0.713 10 30 ACEELP C#CCn1c(C[NH2+]CC)c[nH+]c1C 83534648 572327956 /nfs/dbraw/zinc/32/79/56/572327956.db2.gz FWFUNMQXXKRUBA-UHFFFAOYSA-N 2 2 177.251 0.934 10 30 ACEELP C#CCCn1c(C[NH2+]C)c[nH+]c1C 83534619 572329051 /nfs/dbraw/zinc/32/90/51/572329051.db2.gz BGDQKPFISCCANR-UHFFFAOYSA-N 2 2 177.251 0.934 10 30 ACEELP CC#CC[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 307065442 572329203 /nfs/dbraw/zinc/32/92/03/572329203.db2.gz RCDJXVPEDZOFDH-ZJUUUORDSA-N 2 2 166.268 0.740 10 30 ACEELP CC#CC[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 307065439 572331112 /nfs/dbraw/zinc/33/11/12/572331112.db2.gz RCDJXVPEDZOFDH-UWVGGRQHSA-N 2 2 166.268 0.740 10 30 ACEELP C#CCC[N@@H+](C)[C@H](C)C[NH3+] 307037387 572332814 /nfs/dbraw/zinc/33/28/14/572332814.db2.gz GEOHJJPEPXPCHE-MRVPVSSYSA-N 2 2 140.230 0.289 10 30 ACEELP C#CCC[N@H+](C)[C@H](C)C[NH3+] 307037387 572332818 /nfs/dbraw/zinc/33/28/18/572332818.db2.gz GEOHJJPEPXPCHE-MRVPVSSYSA-N 2 2 140.230 0.289 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C[NH3+])CSC[C@@H]1C 307144024 572333962 /nfs/dbraw/zinc/33/39/62/572333962.db2.gz FRAKEOQKUIXJHU-LPEHRKFASA-N 2 2 198.335 0.678 10 30 ACEELP C#C[C@@H](C[NH2+]CCC)[NH2+]CCC 238215458 572339943 /nfs/dbraw/zinc/33/99/43/572339943.db2.gz QNVXCSCAQFTLIG-JTQLQIEISA-N 2 2 168.284 0.987 10 30 ACEELP C=C[C@@H]([NH2+]CC)[C@@H]1C[NH+]2CCN1CC2 86993262 572342993 /nfs/dbraw/zinc/34/29/93/572342993.db2.gz MDSDHRDTIQFERP-MNOVXSKESA-N 2 2 195.310 0.150 10 30 ACEELP C=C[C@@H]([NH2+]CC)[C@H]1C[NH+]2CCN1CC2 86993270 572343014 /nfs/dbraw/zinc/34/30/14/572343014.db2.gz MDSDHRDTIQFERP-GHMZBOCLSA-N 2 2 195.310 0.150 10 30 ACEELP C=C[C@H]([NH2+]CC)[C@@H]1C[NH+]2CCN1CC2 86993259 572343281 /nfs/dbraw/zinc/34/32/81/572343281.db2.gz MDSDHRDTIQFERP-QWRGUYRKSA-N 2 2 195.310 0.150 10 30 ACEELP CC#CC[NH2+][C@]1(C[NH3+])C[C@H](C)O[C@@H]1C 307116259 572344942 /nfs/dbraw/zinc/34/49/42/572344942.db2.gz FLDJUUHCXHPGIO-AXFHLTTASA-N 2 2 196.294 0.494 10 30 ACEELP C#CCCn1c[nH+]c(CC[NH2+]C)c1 87016730 572345180 /nfs/dbraw/zinc/34/51/80/572345180.db2.gz MSCQOCPNKXDXMW-UHFFFAOYSA-N 2 2 177.251 0.668 10 30 ACEELP CC[NH2+]CCc1cn(CC#N)c[nH+]1 87016792 572345501 /nfs/dbraw/zinc/34/55/01/572345501.db2.gz YVJJUWQLCDVQKG-UHFFFAOYSA-N 2 2 178.239 0.559 10 30 ACEELP C[NH2+]CCc1cn(CCCC#N)c[nH+]1 87016712 572346696 /nfs/dbraw/zinc/34/66/96/572346696.db2.gz WIEVZVIIBWCXJE-UHFFFAOYSA-N 2 2 192.266 0.949 10 30 ACEELP C#CCCn1c[nH+]c(CC[NH3+])c1 87016584 572346005 /nfs/dbraw/zinc/34/60/05/572346005.db2.gz JRDVIRYOYUBNPI-UHFFFAOYSA-N 2 2 163.224 0.408 10 30 ACEELP C#CCn1c[nH+]c(CC[NH2+]CC)c1 87016790 572346439 /nfs/dbraw/zinc/34/64/39/572346439.db2.gz GLKRMZQTPPRFAU-UHFFFAOYSA-N 2 2 177.251 0.668 10 30 ACEELP CCC[NH2+]CCc1cn(CC#N)c[nH+]1 87016849 572346602 /nfs/dbraw/zinc/34/66/02/572346602.db2.gz MBJWMUPQVKLTGO-UHFFFAOYSA-N 2 2 192.266 0.949 10 30 ACEELP N#CCCCn1c[nH+]c(CC[NH3+])c1 87016554 572347404 /nfs/dbraw/zinc/34/74/04/572347404.db2.gz WATUXQWUIOPXDT-UHFFFAOYSA-N 2 2 178.239 0.688 10 30 ACEELP C[NH2+]CCc1cn(CC#N)c[nH+]1 87016689 572347432 /nfs/dbraw/zinc/34/74/32/572347432.db2.gz JDGDMENCDRJACQ-UHFFFAOYSA-N 2 2 164.212 0.169 10 30 ACEELP CCCC#CCON=C(C[NH3+])C[NH3+] 238219029 572350625 /nfs/dbraw/zinc/35/06/25/572350625.db2.gz JELGFIQVAWAMTE-UHFFFAOYSA-N 2 2 183.255 0.080 10 30 ACEELP CC#CC[NH2+][C@]1(C[NH3+])C[C@@H](C)O[C@H]1C 307116263 572354924 /nfs/dbraw/zinc/35/49/24/572354924.db2.gz FLDJUUHCXHPGIO-VWYCJHECSA-N 2 2 196.294 0.494 10 30 ACEELP C=CC[C@@H]([NH3+])C[NH+]1CCC1 307102230 572356441 /nfs/dbraw/zinc/35/64/41/572356441.db2.gz BOTLNFOITPHCKJ-MRVPVSSYSA-N 2 2 140.230 0.596 10 30 ACEELP C=C[C@@H](C[NH+]1CCC1)[NH2+]C 307154831 572357185 /nfs/dbraw/zinc/35/71/85/572357185.db2.gz LMGNVGOMAZNISB-QMMMGPOBSA-N 2 2 140.230 0.466 10 30 ACEELP CCn1cc[nH+]c1CSC(N)=[NH+]N 83590386 572360600 /nfs/dbraw/zinc/36/06/00/572360600.db2.gz IAPXWLBZANTERC-UHFFFAOYSA-N 2 2 199.283 0.325 10 30 ACEELP C=CC[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639277 572362293 /nfs/dbraw/zinc/36/22/93/572362293.db2.gz QXZRYMYOLQQBBX-UHFFFAOYSA-N 2 2 185.271 0.925 10 30 ACEELP CC[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639270 572362899 /nfs/dbraw/zinc/36/28/99/572362899.db2.gz KWYFRYGIUNWVKG-UHFFFAOYSA-N 2 2 173.260 0.759 10 30 ACEELP C[N@H+](CC[NH3+])CCC(C)(C)C#N 83639309 572363047 /nfs/dbraw/zinc/36/30/47/572363047.db2.gz TUSDSFHOSBPLEU-UHFFFAOYSA-N 2 2 169.272 0.817 10 30 ACEELP C[N@@H+](CC[NH3+])CCC(C)(C)C#N 83639309 572363050 /nfs/dbraw/zinc/36/30/50/572363050.db2.gz TUSDSFHOSBPLEU-UHFFFAOYSA-N 2 2 169.272 0.817 10 30 ACEELP C#C[C@H](C[NH2+]CCC)[NH2+]CCC 238220667 572363066 /nfs/dbraw/zinc/36/30/66/572363066.db2.gz QNVXCSCAQFTLIG-SNVBAGLBSA-N 2 2 168.284 0.987 10 30 ACEELP C#CCC[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639429 572363197 /nfs/dbraw/zinc/36/31/97/572363197.db2.gz WPQVCUOBLJYAMD-UHFFFAOYSA-N 2 2 197.282 0.762 10 30 ACEELP C#CC[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639276 572363204 /nfs/dbraw/zinc/36/32/04/572363204.db2.gz TZTPPSICXCTMCG-UHFFFAOYSA-N 2 2 183.255 0.372 10 30 ACEELP CC(C)(CC[NH2+]C1CC1)/C(N)=[NH+]/O 83639268 572363808 /nfs/dbraw/zinc/36/38/08/572363808.db2.gz CHZASMKBSKZDLT-UHFFFAOYSA-N 2 2 185.271 0.901 10 30 ACEELP C[NH+](C)CCC(C)(C)/C(N)=[NH+]/O 83639124 572363835 /nfs/dbraw/zinc/36/38/35/572363835.db2.gz VPBBRUSQCWEULY-UHFFFAOYSA-N 2 2 173.260 0.711 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C[NH3+])COC(C)(C)C1 307170417 572364709 /nfs/dbraw/zinc/36/47/09/572364709.db2.gz NNRJKBWLCXIFJB-GXSJLCMTSA-N 2 2 196.294 0.494 10 30 ACEELP CC#CC[NH2+][C@]1(C[NH3+])CCOC1(C)C 307112389 572367776 /nfs/dbraw/zinc/36/77/76/572367776.db2.gz PJMLOLVCUQFQFP-NSHDSACASA-N 2 2 196.294 0.496 10 30 ACEELP C#C[C@@H](C)[NH2+][C@@]1(C[NH3+])COC(C)(C)C1 307170422 572367896 /nfs/dbraw/zinc/36/78/96/572367896.db2.gz NNRJKBWLCXIFJB-KOLCDFICSA-N 2 2 196.294 0.494 10 30 ACEELP CC#CC[NH2+][C@]1(C[NH3+])C[C@@H](C)O[C@@H]1C 307116261 572368892 /nfs/dbraw/zinc/36/88/92/572368892.db2.gz FLDJUUHCXHPGIO-MXWKQRLJSA-N 2 2 196.294 0.494 10 30 ACEELP CC#CC[NH2+][C@@]1(C[NH3+])CCOC1(C)C 307112388 572370407 /nfs/dbraw/zinc/37/04/07/572370407.db2.gz PJMLOLVCUQFQFP-LLVKDONJSA-N 2 2 196.294 0.496 10 30 ACEELP C=C[C@H]([NH2+]C)[C@@H]1CSCC[N@@H+]1C 234430732 572370755 /nfs/dbraw/zinc/37/07/55/572370755.db2.gz YFVPJYPYQHCDAE-IUCAKERBSA-N 2 2 186.324 0.808 10 30 ACEELP C=C[C@H]([NH2+]C)[C@@H]1CSCC[N@H+]1C 234430732 572370760 /nfs/dbraw/zinc/37/07/60/572370760.db2.gz YFVPJYPYQHCDAE-IUCAKERBSA-N 2 2 186.324 0.808 10 30 ACEELP NC(CCCC[NH2+]CCF)=[NH+]O 308002855 572377889 /nfs/dbraw/zinc/37/78/89/572377889.db2.gz IUUJEIAEAORKSD-UHFFFAOYSA-N 2 2 177.223 0.462 10 30 ACEELP C#C[C@@H](C)[NH2+][C@]1(C[NH3+])COC(C)(C)C1 307170437 572378238 /nfs/dbraw/zinc/37/82/38/572378238.db2.gz NNRJKBWLCXIFJB-MWLCHTKSSA-N 2 2 196.294 0.494 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C[NH3+])CSC[C@H]1C 307144022 572379039 /nfs/dbraw/zinc/37/90/39/572379039.db2.gz FRAKEOQKUIXJHU-KXUCPTDWSA-N 2 2 198.335 0.678 10 30 ACEELP C=C[C@H](C[NH+]1CCC1)[NH2+]C 307154830 572379595 /nfs/dbraw/zinc/37/95/95/572379595.db2.gz LMGNVGOMAZNISB-MRVPVSSYSA-N 2 2 140.230 0.466 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])CCO[C@@H](CC)C1 83758982 572381041 /nfs/dbraw/zinc/38/10/41/572381041.db2.gz XESVWQJZDKMDOS-WDEREUQCSA-N 2 2 196.294 0.496 10 30 ACEELP C#CC[NH2+][C@@]1(C[NH3+])CCO[C@@H](CC)C1 83758980 572381281 /nfs/dbraw/zinc/38/12/81/572381281.db2.gz XESVWQJZDKMDOS-QWRGUYRKSA-N 2 2 196.294 0.496 10 30 ACEELP C#CC[NH2+][C@@]1(C[NH3+])CCO[C@H](CC)C1 83758979 572381626 /nfs/dbraw/zinc/38/16/26/572381626.db2.gz XESVWQJZDKMDOS-MNOVXSKESA-N 2 2 196.294 0.496 10 30 ACEELP C#CC[C@H]([NH2+]C)[C@@H]1CSCC[N@@H+]1C 234433901 572382302 /nfs/dbraw/zinc/38/23/02/572382302.db2.gz OVEQWKUVRAPHCU-UWVGGRQHSA-N 2 2 198.335 0.645 10 30 ACEELP C#CC[C@H]([NH2+]C)[C@@H]1CSCC[N@H+]1C 234433901 572382303 /nfs/dbraw/zinc/38/23/03/572382303.db2.gz OVEQWKUVRAPHCU-UWVGGRQHSA-N 2 2 198.335 0.645 10 30 ACEELP C#C[C@H](C)[NH2+][C@@]1(C[NH3+])CSC[C@H]1C 307144027 572383054 /nfs/dbraw/zinc/38/30/54/572383054.db2.gz FRAKEOQKUIXJHU-UTLUCORTSA-N 2 2 198.335 0.678 10 30 ACEELP C#CC[NH2+]C1CC[NH+](C2CC2)CC1 68990686 572386978 /nfs/dbraw/zinc/38/69/78/572386978.db2.gz CXWDBEMWJQZZNA-UHFFFAOYSA-N 2 2 178.279 0.836 10 30 ACEELP C#CC[NH2+][C@@H](C[NH3+])CCSC 83759049 572385961 /nfs/dbraw/zinc/38/59/61/572385961.db2.gz RSSGVMMOEHIDPE-MRVPVSSYSA-N 2 2 172.297 0.290 10 30 ACEELP C#CC[NH2+][C@H](C[NH3+])CCSC 83759048 572386990 /nfs/dbraw/zinc/38/69/90/572386990.db2.gz RSSGVMMOEHIDPE-QMMMGPOBSA-N 2 2 172.297 0.290 10 30 ACEELP C=CC[NH2+][C@H](C[NH3+])c1cccnc1 83759256 572389912 /nfs/dbraw/zinc/38/99/12/572389912.db2.gz LWUXLUFVVNIXRU-SNVBAGLBSA-N 2 2 177.251 0.857 10 30 ACEELP C=CC[NH2+][C@@H](C[NH3+])c1cccnc1 83759254 572390606 /nfs/dbraw/zinc/39/06/06/572390606.db2.gz LWUXLUFVVNIXRU-JTQLQIEISA-N 2 2 177.251 0.857 10 30 ACEELP C=CCN[C@]1(C[NH3+])CC[N@@H+](C2CC2)C1 83759137 572391482 /nfs/dbraw/zinc/39/14/82/572391482.db2.gz MQRMWXOMVAWJPY-NSHDSACASA-N 2 2 195.310 0.328 10 30 ACEELP C#CC[NH2+][C@H](C[NH3+])Cc1ccccc1 83758711 572393365 /nfs/dbraw/zinc/39/33/65/572393365.db2.gz HPUAWQDRLDFKNZ-LBPRGKRZSA-N 2 2 188.274 0.779 10 30 ACEELP C#CC[NH2+][C@@H](C[NH3+])Cc1ccccc1 83758712 572393962 /nfs/dbraw/zinc/39/39/62/572393962.db2.gz HPUAWQDRLDFKNZ-GFCCVEGCSA-N 2 2 188.274 0.779 10 30 ACEELP C=CC[NH2+][C@@](C)(C[NH3+])COC 83759813 572395097 /nfs/dbraw/zinc/39/50/97/572395097.db2.gz SRYUZLBIJVAXGS-QMMMGPOBSA-N 2 2 158.245 0.126 10 30 ACEELP C=CC[NH2+][C@](C)(C[NH3+])COC 83759803 572396643 /nfs/dbraw/zinc/39/66/43/572396643.db2.gz SRYUZLBIJVAXGS-MRVPVSSYSA-N 2 2 158.245 0.126 10 30 ACEELP C#C[C@H](C)[NH2+][C@@]1(C[NH3+])COC(C)(C)C1 307170450 572398394 /nfs/dbraw/zinc/39/83/94/572398394.db2.gz NNRJKBWLCXIFJB-ONGXEEELSA-N 2 2 196.294 0.494 10 30 ACEELP CCCCON=C(C[NH3+])C[NH3+] 238231632 572400044 /nfs/dbraw/zinc/40/00/44/572400044.db2.gz YOGKPPGDMFOSSL-UHFFFAOYSA-N 2 2 159.233 0.077 10 30 ACEELP C#CC[C@@H]([NH2+]C)[C@H]1CSCC[N@@H+]1C 234436447 572405525 /nfs/dbraw/zinc/40/55/25/572405525.db2.gz OVEQWKUVRAPHCU-NXEZZACHSA-N 2 2 198.335 0.645 10 30 ACEELP C#CC[C@@H]([NH2+]C)[C@H]1CSCC[N@H+]1C 234436447 572405526 /nfs/dbraw/zinc/40/55/26/572405526.db2.gz OVEQWKUVRAPHCU-NXEZZACHSA-N 2 2 198.335 0.645 10 30 ACEELP C#CC[C@@H]([NH2+]C)[C@@H]1CSCC[N@@H+]1C 234436170 572407064 /nfs/dbraw/zinc/40/70/64/572407064.db2.gz OVEQWKUVRAPHCU-ZJUUUORDSA-N 2 2 198.335 0.645 10 30 ACEELP C#CC[C@@H]([NH2+]C)[C@@H]1CSCC[N@H+]1C 234436170 572407067 /nfs/dbraw/zinc/40/70/67/572407067.db2.gz OVEQWKUVRAPHCU-ZJUUUORDSA-N 2 2 198.335 0.645 10 30 ACEELP C#CC[N@H+]1C[C@H]2[C@H]([NH+]3CCCC3)[C@H]2C1 307298523 572407103 /nfs/dbraw/zinc/40/71/03/572407103.db2.gz UIICJAJLRDMYQA-GDNZZTSVSA-N 2 2 190.290 0.646 10 30 ACEELP C#CC[N@@H+]1C[C@H]2[C@H]([NH+]3CCCC3)[C@H]2C1 307298523 572407110 /nfs/dbraw/zinc/40/71/10/572407110.db2.gz UIICJAJLRDMYQA-GDNZZTSVSA-N 2 2 190.290 0.646 10 30 ACEELP C#CC[NH2+]CC[NH2+]C[C@@]1(C)CCCO1 87255498 572407730 /nfs/dbraw/zinc/40/77/30/572407730.db2.gz GEHOJODCAORHAZ-LLVKDONJSA-N 2 2 196.294 0.368 10 30 ACEELP C#CC[NH2+]CC[NH2+]C[C@]1(C)CCCO1 87255500 572408384 /nfs/dbraw/zinc/40/83/84/572408384.db2.gz GEHOJODCAORHAZ-NSHDSACASA-N 2 2 196.294 0.368 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@@]1(C)CCCO1 87255709 572409898 /nfs/dbraw/zinc/40/98/98/572409898.db2.gz VSHCYYPONOGPMH-LLVKDONJSA-N 2 2 198.310 0.921 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])C[C@H](C)O[C@@H]1C 307213109 572416762 /nfs/dbraw/zinc/41/67/62/572416762.db2.gz WVSJNGQXVRYGMR-AEJSXWLSSA-N 2 2 182.267 0.104 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C[NH3+])C[C@H](C)O[C@H]1C 307239537 572417810 /nfs/dbraw/zinc/41/78/10/572417810.db2.gz HTPCDQMYXBVYST-NAKRPEOUSA-N 2 2 196.294 0.493 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])C[C@H](C)O[C@H]1C 307213112 572419027 /nfs/dbraw/zinc/41/90/27/572419027.db2.gz WVSJNGQXVRYGMR-GUBZILKMSA-N 2 2 182.267 0.104 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C[NH3+])C[C@@H](C)O[C@H]1C 307239539 572420463 /nfs/dbraw/zinc/42/04/63/572420463.db2.gz HTPCDQMYXBVYST-VLEAKVRGSA-N 2 2 196.294 0.493 10 30 ACEELP C#CCC[N@@H+]1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 307218802 572423948 /nfs/dbraw/zinc/42/39/48/572423948.db2.gz GUQKHUCIMNWEAS-URLYPYJESA-N 2 2 178.279 0.502 10 30 ACEELP C#CCC[N@H+]1C[C@H]2[C@H]([NH+](C)C)[C@H]2C1 307218802 572423952 /nfs/dbraw/zinc/42/39/52/572423952.db2.gz GUQKHUCIMNWEAS-URLYPYJESA-N 2 2 178.279 0.502 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C[NH3+])C[C@@H](C)O[C@@H]1C 307239540 572423593 /nfs/dbraw/zinc/42/35/93/572423593.db2.gz HTPCDQMYXBVYST-ZDCRXTMVSA-N 2 2 196.294 0.493 10 30 ACEELP C[NH+](C)CC[NH2+]CC1(CC#N)CC1 83853707 572423833 /nfs/dbraw/zinc/42/38/33/572423833.db2.gz QAYXSPDYGNTJRH-UHFFFAOYSA-N 2 2 181.283 0.831 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])C[C@@H](C)O[C@@H]1C 307213111 572424770 /nfs/dbraw/zinc/42/47/70/572424770.db2.gz WVSJNGQXVRYGMR-BBBLOLIVSA-N 2 2 182.267 0.104 10 30 ACEELP CC[NH2+]CC[C@@H](CC#N)[NH2+]CC 238240367 572434909 /nfs/dbraw/zinc/43/49/09/572434909.db2.gz MIUBLTNJIAGMAV-SECBINFHSA-N 2 2 169.272 0.878 10 30 ACEELP CC(C)[C@H]([NH3+])C#CCc1[nH+]ccn1C 300971102 572433643 /nfs/dbraw/zinc/43/36/43/572433643.db2.gz SDAARSNYDBVEJZ-SNVBAGLBSA-N 2 2 191.278 0.949 10 30 ACEELP C#CC[N@@H+](C)C[C@@H]([NH3+])CC1CC1 308027128 572434488 /nfs/dbraw/zinc/43/44/88/572434488.db2.gz XNRJKFKLHLCMNE-JTQLQIEISA-N 2 2 166.268 0.679 10 30 ACEELP C#CC[N@H+](C)C[C@@H]([NH3+])CC1CC1 308027128 572434489 /nfs/dbraw/zinc/43/44/89/572434489.db2.gz XNRJKFKLHLCMNE-JTQLQIEISA-N 2 2 166.268 0.679 10 30 ACEELP CCCC[NH2+]CC[NH2+]CCS 238239124 572436454 /nfs/dbraw/zinc/43/64/54/572436454.db2.gz NRMGPEGNFKFEBN-UHFFFAOYSA-N 2 2 176.329 0.896 10 30 ACEELP C=C[C@H](C)[N@@H+](C)[C@@H](C)C[NH3+] 307391118 572436779 /nfs/dbraw/zinc/43/67/79/572436779.db2.gz VIXIJXIJUFUFOI-YUMQZZPRSA-N 2 2 142.246 0.840 10 30 ACEELP C=C[C@H](C)[N@H+](C)[C@@H](C)C[NH3+] 307391118 572436784 /nfs/dbraw/zinc/43/67/84/572436784.db2.gz VIXIJXIJUFUFOI-YUMQZZPRSA-N 2 2 142.246 0.840 10 30 ACEELP C[C@@H](CC#N)[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1 88389871 572437650 /nfs/dbraw/zinc/43/76/50/572437650.db2.gz PXMKVBYQKHUUCL-IVZWLZJFSA-N 2 2 179.267 0.440 10 30 ACEELP C[C@H](CC#N)[N@@H+]1CCC[C@H](C[NH3+])C1 44531499 572441811 /nfs/dbraw/zinc/44/18/11/572441811.db2.gz DTRSMWPNFBCSEO-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H](CC#N)[N@H+]1CCC[C@H](C[NH3+])C1 44531499 572441813 /nfs/dbraw/zinc/44/18/13/572441813.db2.gz DTRSMWPNFBCSEO-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C[N@H+](CC[NH3+])CC1(CC#N)CC1 83854912 572443297 /nfs/dbraw/zinc/44/32/97/572443297.db2.gz LBMHTRBSGYMTCA-UHFFFAOYSA-N 2 2 167.256 0.571 10 30 ACEELP C[N@@H+](CC[NH3+])CC1(CC#N)CC1 83854912 572443303 /nfs/dbraw/zinc/44/33/03/572443303.db2.gz LBMHTRBSGYMTCA-UHFFFAOYSA-N 2 2 167.256 0.571 10 30 ACEELP N/C(CC1(C[NH+]2CCCC2)CC1)=[NH+]\O 83855673 572443630 /nfs/dbraw/zinc/44/36/30/572443630.db2.gz DCITVCNCVVSZQY-UHFFFAOYSA-N 2 2 197.282 0.999 10 30 ACEELP N/C(CCC[NH2+]CCC1CC1)=[NH+]/O 83895153 572444118 /nfs/dbraw/zinc/44/41/18/572444118.db2.gz ISKUAPNJBUFVBE-UHFFFAOYSA-N 2 2 185.271 0.903 10 30 ACEELP CC[NH2+]CC[C@H](CC#N)[NH2+]CC 238240983 572444442 /nfs/dbraw/zinc/44/44/42/572444442.db2.gz MIUBLTNJIAGMAV-VIFPVBQESA-N 2 2 169.272 0.878 10 30 ACEELP N/C(CCCC[NH+]1CCCC1)=[NH+]\O 88431022 572445123 /nfs/dbraw/zinc/44/51/23/572445123.db2.gz LJLQRLPXQIRGPB-UHFFFAOYSA-N 2 2 185.271 0.999 10 30 ACEELP C=C[C@@H](C)[N@@H+](C)[C@H](C)C[NH3+] 307391115 572454446 /nfs/dbraw/zinc/45/44/46/572454446.db2.gz VIXIJXIJUFUFOI-HTQZYQBOSA-N 2 2 142.246 0.840 10 30 ACEELP C=C[C@@H](C)[N@H+](C)[C@H](C)C[NH3+] 307391115 572454449 /nfs/dbraw/zinc/45/44/49/572454449.db2.gz VIXIJXIJUFUFOI-HTQZYQBOSA-N 2 2 142.246 0.840 10 30 ACEELP C=CC[NH2+]CC[NH2+]CCC 53388040 572456310 /nfs/dbraw/zinc/45/63/10/572456310.db2.gz MGEQSAUQRSPJSN-UHFFFAOYSA-N 2 2 142.246 0.762 10 30 ACEELP CC[C@@H](C)ON=C(C[NH3+])C[NH3+] 238260444 572474291 /nfs/dbraw/zinc/47/42/91/572474291.db2.gz FEZJBKNYGRJJPW-ZCFIWIBFSA-N 2 2 159.233 0.075 10 30 ACEELP C#CC[NH2+]C[C@H](C)[NH2+]CC 53493382 572476454 /nfs/dbraw/zinc/47/64/54/572476454.db2.gz CVIBQYGWHHUDJL-QMMMGPOBSA-N 2 2 140.230 0.207 10 30 ACEELP [NH3+]CC(C[NH3+])=NOCc1ccccc1 141461735 572480320 /nfs/dbraw/zinc/48/03/20/572480320.db2.gz AHQWQELEHBMVQJ-UHFFFAOYSA-N 2 2 193.250 0.477 10 30 ACEELP C=C[C@@H](C)[N@@H+](C)[C@@H](C)C[NH3+] 307391117 572481957 /nfs/dbraw/zinc/48/19/57/572481957.db2.gz VIXIJXIJUFUFOI-SFYZADRCSA-N 2 2 142.246 0.840 10 30 ACEELP C=C[C@@H](C)[N@H+](C)[C@@H](C)C[NH3+] 307391117 572481961 /nfs/dbraw/zinc/48/19/61/572481961.db2.gz VIXIJXIJUFUFOI-SFYZADRCSA-N 2 2 142.246 0.840 10 30 ACEELP CC[NH+]1CCC([N@H+](C)CCC=O)CC1 62539878 572501307 /nfs/dbraw/zinc/50/13/07/572501307.db2.gz GQTMBFPOFUXTQS-UHFFFAOYSA-N 2 2 198.310 0.992 10 30 ACEELP CC[NH+]1CCC([N@@H+](C)CCC=O)CC1 62539878 572501312 /nfs/dbraw/zinc/50/13/12/572501312.db2.gz GQTMBFPOFUXTQS-UHFFFAOYSA-N 2 2 198.310 0.992 10 30 ACEELP C#CC[NH+]1CC2=C(C[NH+](CC)C2)C1 307441253 572510017 /nfs/dbraw/zinc/51/00/17/572510017.db2.gz ZVHSVFYXRLYXIH-UHFFFAOYSA-N 2 2 176.263 0.567 10 30 ACEELP C[C@@H]([NH3+])Cc1[nH+]ccn1CC#N 62802824 572512993 /nfs/dbraw/zinc/51/29/93/572512993.db2.gz HONWFVKBCKIZJY-SSDOTTSWSA-N 2 2 164.212 0.296 10 30 ACEELP C[N@H+](CCC#N)[C@@H]1CCC[C@@H]1C[NH3+] 84213984 572511679 /nfs/dbraw/zinc/51/16/79/572511679.db2.gz QHWPFQUBHSEPFO-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C[N@@H+](CCC#N)[C@@H]1CCC[C@@H]1C[NH3+] 84213984 572511683 /nfs/dbraw/zinc/51/16/83/572511683.db2.gz QHWPFQUBHSEPFO-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C=C(CC)C[N@@H+]1CC[NH2+]C[C@@H](O)C1 307489899 572512532 /nfs/dbraw/zinc/51/25/32/572512532.db2.gz XMEBKNIXGKFJLA-SNVBAGLBSA-N 2 2 184.283 0.219 10 30 ACEELP C=C(CC)C[N@H+]1CC[NH2+]C[C@@H](O)C1 307489899 572512534 /nfs/dbraw/zinc/51/25/34/572512534.db2.gz XMEBKNIXGKFJLA-SNVBAGLBSA-N 2 2 184.283 0.219 10 30 ACEELP C[C@H]([NH3+])Cc1[nH+]ccn1CC#N 62802823 572513248 /nfs/dbraw/zinc/51/32/48/572513248.db2.gz HONWFVKBCKIZJY-ZETCQYMHSA-N 2 2 164.212 0.296 10 30 ACEELP C[N@H+](CCC#N)[C@H]1CCC[C@@H]1C[NH3+] 84213985 572514044 /nfs/dbraw/zinc/51/40/44/572514044.db2.gz QHWPFQUBHSEPFO-ZJUUUORDSA-N 2 2 181.283 0.959 10 30 ACEELP C[N@@H+](CCC#N)[C@H]1CCC[C@@H]1C[NH3+] 84213985 572514047 /nfs/dbraw/zinc/51/40/47/572514047.db2.gz QHWPFQUBHSEPFO-ZJUUUORDSA-N 2 2 181.283 0.959 10 30 ACEELP C=CC[N@@H+](C)C[C@@H]1CC[NH2+]1 307488281 572515072 /nfs/dbraw/zinc/51/50/72/572515072.db2.gz WJCLJJFGLROIAE-QMMMGPOBSA-N 2 2 140.230 0.466 10 30 ACEELP C=CC[N@H+](C)C[C@@H]1CC[NH2+]1 307488281 572515078 /nfs/dbraw/zinc/51/50/78/572515078.db2.gz WJCLJJFGLROIAE-QMMMGPOBSA-N 2 2 140.230 0.466 10 30 ACEELP C#CC[NH2+][C@@](C[NH3+])(COC)C(C)C 87494490 572516403 /nfs/dbraw/zinc/51/64/03/572516403.db2.gz LEHIIJMTYHJNHC-JTQLQIEISA-N 2 2 184.283 0.209 10 30 ACEELP CC#CC[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 307428224 572517517 /nfs/dbraw/zinc/51/75/17/572517517.db2.gz SWYYKSCGMOFLBX-KKJSVHSVSA-N 2 2 190.290 0.596 10 30 ACEELP CC#CC[NH2+][C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 307428226 572517561 /nfs/dbraw/zinc/51/75/61/572517561.db2.gz SWYYKSCGMOFLBX-NGDQXYMTSA-N 2 2 190.290 0.596 10 30 ACEELP C=CC[N@@H+](C)C[C@H]1CC[NH2+]1 307488278 572517865 /nfs/dbraw/zinc/51/78/65/572517865.db2.gz WJCLJJFGLROIAE-MRVPVSSYSA-N 2 2 140.230 0.466 10 30 ACEELP C=CC[N@H+](C)C[C@H]1CC[NH2+]1 307488278 572517868 /nfs/dbraw/zinc/51/78/68/572517868.db2.gz WJCLJJFGLROIAE-MRVPVSSYSA-N 2 2 140.230 0.466 10 30 ACEELP CCc1[nH+]ccn1C[C@@H]([NH3+])C#N 45322929 572524462 /nfs/dbraw/zinc/52/44/62/572524462.db2.gz HXTWIRLUGKSRPA-ZETCQYMHSA-N 2 2 164.212 0.296 10 30 ACEELP CC(C)c1[nH+]ccn1C[C@H]([NH3+])C#N 45321108 572524804 /nfs/dbraw/zinc/52/48/04/572524804.db2.gz GWCVUHJGLMVHNZ-MRVPVSSYSA-N 2 2 178.239 0.857 10 30 ACEELP Cc1[nH+]ccn1C[C@H]([NH3+])C#N 45321582 572524952 /nfs/dbraw/zinc/52/49/52/572524952.db2.gz JPNMFISKCHJTKG-SSDOTTSWSA-N 2 2 150.185 0.042 10 30 ACEELP Cc1[nH+]ccn1C[C@@H]([NH3+])C#N 45321586 572525378 /nfs/dbraw/zinc/52/53/78/572525378.db2.gz JPNMFISKCHJTKG-ZETCQYMHSA-N 2 2 150.185 0.042 10 30 ACEELP [NH3+][C@@H](C=O)Cc1c[nH+]c2ccccn12 74276132 572526638 /nfs/dbraw/zinc/52/66/38/572526638.db2.gz KBWOLLREJBZGHI-MRVPVSSYSA-N 2 2 189.218 0.403 10 30 ACEELP CC(C)c1[nH+]ccn1C[C@@H]([NH3+])C#N 45321112 572527265 /nfs/dbraw/zinc/52/72/65/572527265.db2.gz GWCVUHJGLMVHNZ-QMMMGPOBSA-N 2 2 178.239 0.857 10 30 ACEELP [NH3+][C@H](C=O)Cc1c[nH+]c2ccccn12 74276130 572527266 /nfs/dbraw/zinc/52/72/66/572527266.db2.gz KBWOLLREJBZGHI-QMMMGPOBSA-N 2 2 189.218 0.403 10 30 ACEELP [NH3+]CCNCC/[NH+]=C/c1ccccc1 90609908 572531702 /nfs/dbraw/zinc/53/17/02/572531702.db2.gz UWDVNBNPOKNHDY-GXDHUFHOSA-N 2 2 191.278 0.654 10 30 ACEELP [NH3+]CC[NH2+]CC/N=C/c1ccccc1 90609908 572531704 /nfs/dbraw/zinc/53/17/04/572531704.db2.gz UWDVNBNPOKNHDY-GXDHUFHOSA-N 2 2 191.278 0.654 10 30 ACEELP C[NH+](C)CC(C)(C=O)C[NH+](C)C 238292950 572532637 /nfs/dbraw/zinc/53/26/37/572532637.db2.gz OEDOGAIHXVLJRH-UHFFFAOYSA-N 2 2 172.272 0.315 10 30 ACEELP C=C(CC)C[N@@H+]1CC[NH2+]C[C@H](O)C1 307489897 572532040 /nfs/dbraw/zinc/53/20/40/572532040.db2.gz XMEBKNIXGKFJLA-JTQLQIEISA-N 2 2 184.283 0.219 10 30 ACEELP C=C(CC)C[N@H+]1CC[NH2+]C[C@H](O)C1 307489897 572532044 /nfs/dbraw/zinc/53/20/44/572532044.db2.gz XMEBKNIXGKFJLA-JTQLQIEISA-N 2 2 184.283 0.219 10 30 ACEELP C=C(Cl)C[NH2+][C@@H](C)C[NH3+] 235126682 572533478 /nfs/dbraw/zinc/53/34/78/572533478.db2.gz RDNDPUUMKDJOGJ-LURJTMIESA-N 2 2 148.637 0.676 10 30 ACEELP CC#CC[NH2+][C@@H]1[C@H]2C[C@@H]3C[NH2+][C@@H]1[C@H]3C2 307428227 572537336 /nfs/dbraw/zinc/53/73/36/572537336.db2.gz SWYYKSCGMOFLBX-RNWYCLNJSA-N 2 2 190.290 0.596 10 30 ACEELP C#CCC[NH2+]CC[N@@H+](C)CCC 688686238 572542965 /nfs/dbraw/zinc/54/29/65/572542965.db2.gz MEKBPYFVZHRVJM-UHFFFAOYSA-N 2 2 168.284 0.941 10 30 ACEELP C#CCC[NH2+]CC[N@H+](C)CCC 688686238 572542968 /nfs/dbraw/zinc/54/29/68/572542968.db2.gz MEKBPYFVZHRVJM-UHFFFAOYSA-N 2 2 168.284 0.941 10 30 ACEELP C#CC[NH2+][C@H](C)[C@H]1CCCC[NH2+]1 307588457 572545146 /nfs/dbraw/zinc/54/51/46/572545146.db2.gz XDGZJNILQMFIPQ-NXEZZACHSA-N 2 2 166.268 0.740 10 30 ACEELP C#CC[NH2+][C@@H](C)[C@H]1CCCC[NH2+]1 307588459 572550029 /nfs/dbraw/zinc/55/00/29/572550029.db2.gz XDGZJNILQMFIPQ-VHSXEESVSA-N 2 2 166.268 0.740 10 30 ACEELP CC(=O)C(=CNC[NH+](C)C)C[NH+](C)C 238316643 572553636 /nfs/dbraw/zinc/55/36/36/572553636.db2.gz NETXVYDYTMSVOC-POHAHGRESA-N 2 2 199.298 0.130 10 30 ACEELP CCCN(CC[NH+](C)C)C[C@H]([NH3+])C#N 45709066 572563022 /nfs/dbraw/zinc/56/30/22/572563022.db2.gz RRUCBTBPZQTHTP-SNVBAGLBSA-N 2 2 198.314 0.111 10 30 ACEELP C=C[C@@H]([NH2+]C)[C@@H]1CSCC[N@@H+]1C 234479733 572564085 /nfs/dbraw/zinc/56/40/85/572564085.db2.gz YFVPJYPYQHCDAE-BDAKNGLRSA-N 2 2 186.324 0.808 10 30 ACEELP C=C[C@@H]([NH2+]C)[C@@H]1CSCC[N@H+]1C 234479733 572564089 /nfs/dbraw/zinc/56/40/89/572564089.db2.gz YFVPJYPYQHCDAE-BDAKNGLRSA-N 2 2 186.324 0.808 10 30 ACEELP C[NH+](C)CCCC[NH2+]CC#N 45698502 572564894 /nfs/dbraw/zinc/56/48/94/572564894.db2.gz HBZXIRXUUGYTLE-UHFFFAOYSA-N 2 2 155.245 0.441 10 30 ACEELP C[C@@H]1CC[N@@H+](CCCC#N)C[C@@H]1[NH3+] 69720052 572566682 /nfs/dbraw/zinc/56/66/82/572566682.db2.gz ZJHQXRMZINTHAL-ZJUUUORDSA-N 2 2 181.283 0.959 10 30 ACEELP C=C[C@@H]([NH2+]C)[C@H]1CSCC[N@@H+]1C 234479980 572565091 /nfs/dbraw/zinc/56/50/91/572565091.db2.gz YFVPJYPYQHCDAE-RKDXNWHRSA-N 2 2 186.324 0.808 10 30 ACEELP C=C[C@@H]([NH2+]C)[C@H]1CSCC[N@H+]1C 234479980 572565096 /nfs/dbraw/zinc/56/50/96/572565096.db2.gz YFVPJYPYQHCDAE-RKDXNWHRSA-N 2 2 186.324 0.808 10 30 ACEELP C[C@H]([NH3+])[C@H]1CCC[N@H+](CCC#N)C1 69725614 572565316 /nfs/dbraw/zinc/56/53/16/572565316.db2.gz UKXLNVQDBSNHHR-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H]([NH3+])[C@H]1CCC[N@@H+](CCC#N)C1 69725614 572565321 /nfs/dbraw/zinc/56/53/21/572565321.db2.gz UKXLNVQDBSNHHR-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP C=CC[C@@H]([NH3+])c1nnc(C[NH2+]C)o1 238333438 572566697 /nfs/dbraw/zinc/56/66/97/572566697.db2.gz AMECFOAUBIUPEV-ZCFIWIBFSA-N 2 2 182.227 0.365 10 30 ACEELP C[C@H]1CC[N@H+](CCCC#N)C[C@@H]1[NH3+] 69720054 572566230 /nfs/dbraw/zinc/56/62/30/572566230.db2.gz ZJHQXRMZINTHAL-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H]1CC[N@@H+](CCCC#N)C[C@@H]1[NH3+] 69720054 572566232 /nfs/dbraw/zinc/56/62/32/572566232.db2.gz ZJHQXRMZINTHAL-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H]1CC[N@H+](CCCC#N)C[C@@H]1[NH3+] 69720052 572566679 /nfs/dbraw/zinc/56/66/79/572566679.db2.gz ZJHQXRMZINTHAL-ZJUUUORDSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H]([NH3+])[C@H]1CCC[N@H+](CCC#N)C1 69725615 572569770 /nfs/dbraw/zinc/56/97/70/572569770.db2.gz UKXLNVQDBSNHHR-ZJUUUORDSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H]1CC[C@H](C[NH3+])C[N@H+]1CCC#N 69729202 572567498 /nfs/dbraw/zinc/56/74/98/572567498.db2.gz BKENJSMQVLJCQB-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H]1CC[C@H](C[NH3+])C[N@@H+]1CCC#N 69729202 572567492 /nfs/dbraw/zinc/56/74/92/572567492.db2.gz BKENJSMQVLJCQB-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H]1CC[C@@H](C[NH3+])C[N@@H+]1CCC#N 69729212 572567765 /nfs/dbraw/zinc/56/77/65/572567765.db2.gz BKENJSMQVLJCQB-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H]1CC[C@@H](C[NH3+])C[N@H+]1CCC#N 69729212 572567767 /nfs/dbraw/zinc/56/77/67/572567767.db2.gz BKENJSMQVLJCQB-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP C=CCN1[C@H](C)CC[N@H+](C)C[C@H]1C[NH3+] 251534076 572568324 /nfs/dbraw/zinc/56/83/24/572568324.db2.gz AYVPXJNSHMWECB-GHMZBOCLSA-N 2 2 197.326 0.526 10 30 ACEELP C=CCN1[C@H](C)CC[N@@H+](C)C[C@H]1C[NH3+] 251534076 572568329 /nfs/dbraw/zinc/56/83/29/572568329.db2.gz AYVPXJNSHMWECB-GHMZBOCLSA-N 2 2 197.326 0.526 10 30 ACEELP C[C@H]([NH3+])[C@@H]1CCC[N@@H+](CCC#N)C1 69725601 572568399 /nfs/dbraw/zinc/56/83/99/572568399.db2.gz UKXLNVQDBSNHHR-VHSXEESVSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H]([NH3+])[C@@H]1CCC[N@H+](CCC#N)C1 69725601 572568396 /nfs/dbraw/zinc/56/83/96/572568396.db2.gz UKXLNVQDBSNHHR-VHSXEESVSA-N 2 2 181.283 0.959 10 30 ACEELP C=CCN1[C@@H](C)CC[N@H+](C)C[C@H]1C[NH3+] 251534083 572568810 /nfs/dbraw/zinc/56/88/10/572568810.db2.gz AYVPXJNSHMWECB-WDEREUQCSA-N 2 2 197.326 0.526 10 30 ACEELP C=CCN1[C@@H](C)CC[N@@H+](C)C[C@H]1C[NH3+] 251534083 572568813 /nfs/dbraw/zinc/56/88/13/572568813.db2.gz AYVPXJNSHMWECB-WDEREUQCSA-N 2 2 197.326 0.526 10 30 ACEELP C[C@@H]1CC[C@@H](C[NH3+])C[N@@H+]1CCC#N 69729210 572568844 /nfs/dbraw/zinc/56/88/44/572568844.db2.gz BKENJSMQVLJCQB-ZJUUUORDSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H]1CC[C@@H](C[NH3+])C[N@H+]1CCC#N 69729210 572568846 /nfs/dbraw/zinc/56/88/46/572568846.db2.gz BKENJSMQVLJCQB-ZJUUUORDSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H]([NH3+])[C@H]1CCC[N@@H+](CCC#N)C1 69725615 572569776 /nfs/dbraw/zinc/56/97/76/572569776.db2.gz UKXLNVQDBSNHHR-ZJUUUORDSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H]([NH3+])[C@@H]1CCC[N@H+](CCC#N)C1 69725612 572570137 /nfs/dbraw/zinc/57/01/37/572570137.db2.gz UKXLNVQDBSNHHR-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H]([NH3+])[C@@H]1CCC[N@@H+](CCC#N)C1 69725612 572570140 /nfs/dbraw/zinc/57/01/40/572570140.db2.gz UKXLNVQDBSNHHR-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H]1CC[C@H](C[NH3+])C[N@@H+]1CCC#N 69729203 572570220 /nfs/dbraw/zinc/57/02/20/572570220.db2.gz BKENJSMQVLJCQB-VHSXEESVSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H]1CC[C@H](C[NH3+])C[N@H+]1CCC#N 69729203 572570224 /nfs/dbraw/zinc/57/02/24/572570224.db2.gz BKENJSMQVLJCQB-VHSXEESVSA-N 2 2 181.283 0.959 10 30 ACEELP C#CC[C@H]([NH3+])c1nnc([C@@H](C)[NH2+]C)o1 238339979 572573060 /nfs/dbraw/zinc/57/30/60/572573060.db2.gz MSIFSYMURNMAJO-RQJHMYQMSA-N 2 2 194.238 0.373 10 30 ACEELP C=CC[C@H]([NH3+])c1nnc([C@@H](C)[NH2+]C)o1 238339992 572571367 /nfs/dbraw/zinc/57/13/67/572571367.db2.gz IYSRDCRKJJQLMW-RQJHMYQMSA-N 2 2 196.254 0.926 10 30 ACEELP C#CC[C@@H]([NH3+])c1nnc([C@H](C)[NH2+]C)o1 238336965 572574985 /nfs/dbraw/zinc/57/49/85/572574985.db2.gz MSIFSYMURNMAJO-NKWVEPMBSA-N 2 2 194.238 0.373 10 30 ACEELP C=CC[C@@H]([NH3+])c1nnc([C@H](C)[NH2+]C)o1 238336987 572575241 /nfs/dbraw/zinc/57/52/41/572575241.db2.gz IYSRDCRKJJQLMW-NKWVEPMBSA-N 2 2 196.254 0.926 10 30 ACEELP CC#CC[NH2+][C@]1(C[NH3+])CSC[C@@H]1C 306233094 572575587 /nfs/dbraw/zinc/57/55/87/572575587.db2.gz LBPROCXNYSSCOA-VHSXEESVSA-N 2 2 198.335 0.680 10 30 ACEELP C#C[C@@H](C)[NH2+][C@@]1(C[NH3+])CCOC1(C)C 306234114 572576300 /nfs/dbraw/zinc/57/63/00/572576300.db2.gz NCGONEMSBUNPMN-MWLCHTKSSA-N 2 2 196.294 0.494 10 30 ACEELP C#CC[C@H](C)[NH2+][C@H]1C[N@H+](C)C[C@@H]1C 306233656 572576403 /nfs/dbraw/zinc/57/64/03/572576403.db2.gz CTEBERYXOIVIFH-DCAQKATOSA-N 2 2 180.295 0.938 10 30 ACEELP C#CC[C@H](C)[NH2+][C@H]1C[N@@H+](C)C[C@@H]1C 306233656 572576409 /nfs/dbraw/zinc/57/64/09/572576409.db2.gz CTEBERYXOIVIFH-DCAQKATOSA-N 2 2 180.295 0.938 10 30 ACEELP C=CC[C@@H]([NH3+])c1nnc([C@@H](C)[NH2+]C)o1 238340115 572576789 /nfs/dbraw/zinc/57/67/89/572576789.db2.gz IYSRDCRKJJQLMW-RNFRBKRXSA-N 2 2 196.254 0.926 10 30 ACEELP C#CC[C@H](C)[NH2+][C@@H]1C[N@H+](C)C[C@@H]1C 306233657 572576921 /nfs/dbraw/zinc/57/69/21/572576921.db2.gz CTEBERYXOIVIFH-GARJFASQSA-N 2 2 180.295 0.938 10 30 ACEELP C#CC[C@H](C)[NH2+][C@@H]1C[N@@H+](C)C[C@@H]1C 306233657 572576926 /nfs/dbraw/zinc/57/69/26/572576926.db2.gz CTEBERYXOIVIFH-GARJFASQSA-N 2 2 180.295 0.938 10 30 ACEELP C#CC[C@@H]([NH3+])c1nnc([C@@H](C)[NH2+]C)o1 238340101 572577423 /nfs/dbraw/zinc/57/74/23/572577423.db2.gz MSIFSYMURNMAJO-RNFRBKRXSA-N 2 2 194.238 0.373 10 30 ACEELP C#CC[C@H](C)[NH2+][C@H]1C[N@H+](C)C[C@H]1C 306233660 572578884 /nfs/dbraw/zinc/57/88/84/572578884.db2.gz CTEBERYXOIVIFH-VWYCJHECSA-N 2 2 180.295 0.938 10 30 ACEELP C#CC[C@H](C)[NH2+][C@H]1C[N@@H+](C)C[C@H]1C 306233660 572578887 /nfs/dbraw/zinc/57/88/87/572578887.db2.gz CTEBERYXOIVIFH-VWYCJHECSA-N 2 2 180.295 0.938 10 30 ACEELP CC#CC[NH2+][C@@]1(C[NH3+])CSC[C@H]1C 306233095 572581849 /nfs/dbraw/zinc/58/18/49/572581849.db2.gz LBPROCXNYSSCOA-ZJUUUORDSA-N 2 2 198.335 0.680 10 30 ACEELP C[C@H](C=O)[N@H+](C)CCCn1cc[nH+]c1 714508853 572583613 /nfs/dbraw/zinc/58/36/13/572583613.db2.gz BVZHTWDAGDUKQA-SNVBAGLBSA-N 2 2 195.266 0.792 10 30 ACEELP C[C@H](C=O)[N@@H+](C)CCCn1cc[nH+]c1 714508853 572583617 /nfs/dbraw/zinc/58/36/17/572583617.db2.gz BVZHTWDAGDUKQA-SNVBAGLBSA-N 2 2 195.266 0.792 10 30 ACEELP C=CC[N@H+]1CC[C@@H](C)[NH2+]C[C@@H]1CO 251550164 572585398 /nfs/dbraw/zinc/58/53/98/572585398.db2.gz CAAIWEUHSTZOIW-NXEZZACHSA-N 2 2 184.283 0.217 10 30 ACEELP C=CC[N@@H+]1CC[C@@H](C)[NH2+]C[C@@H]1CO 251550164 572585403 /nfs/dbraw/zinc/58/54/03/572585403.db2.gz CAAIWEUHSTZOIW-NXEZZACHSA-N 2 2 184.283 0.217 10 30 ACEELP CC#CCC[NH2+][C@@H]1C[N@@H+](C)C[C@@H]1C 306265535 572592536 /nfs/dbraw/zinc/59/25/36/572592536.db2.gz DDBOVBYJRHFALH-WDEREUQCSA-N 2 2 180.295 0.940 10 30 ACEELP CC#CC[NH2+][C@@]1(C[NH3+])CSC[C@@H]1C 306233093 572589531 /nfs/dbraw/zinc/58/95/31/572589531.db2.gz LBPROCXNYSSCOA-UWVGGRQHSA-N 2 2 198.335 0.680 10 30 ACEELP CC#CC[NH2+][C@]1(C[NH3+])COCC1(C)C 306285215 572590926 /nfs/dbraw/zinc/59/09/26/572590926.db2.gz DXLHQSKMUMCENH-LLVKDONJSA-N 2 2 196.294 0.353 10 30 ACEELP C=CC[N@H+]1C[C@H](C[NH2+]C)N(C)C[C@@H]1C 251656506 572591282 /nfs/dbraw/zinc/59/12/82/572591282.db2.gz KJUDPYPHMGRJNT-QWRGUYRKSA-N 2 2 197.326 0.396 10 30 ACEELP C=CC[N@@H+]1C[C@H](C[NH2+]C)N(C)C[C@@H]1C 251656506 572591289 /nfs/dbraw/zinc/59/12/89/572591289.db2.gz KJUDPYPHMGRJNT-QWRGUYRKSA-N 2 2 197.326 0.396 10 30 ACEELP CC#CC[NH2+][C@@]1(C[NH3+])COCC1(C)C 306285217 572592068 /nfs/dbraw/zinc/59/20/68/572592068.db2.gz DXLHQSKMUMCENH-NSHDSACASA-N 2 2 196.294 0.353 10 30 ACEELP CC#CCC[NH2+][C@@H]1C[N@H+](C)C[C@@H]1C 306265535 572592532 /nfs/dbraw/zinc/59/25/32/572592532.db2.gz DDBOVBYJRHFALH-WDEREUQCSA-N 2 2 180.295 0.940 10 30 ACEELP C#C[C@H](C)[NH2+][C@@]1(C[NH3+])CCOC1(C)C 306234110 572592584 /nfs/dbraw/zinc/59/25/84/572592584.db2.gz NCGONEMSBUNPMN-GXSJLCMTSA-N 2 2 196.294 0.494 10 30 ACEELP C#C[C@@H](C)[NH2+][C@]1(C[NH3+])CCOC1(C)C 306234112 572594008 /nfs/dbraw/zinc/59/40/08/572594008.db2.gz NCGONEMSBUNPMN-KOLCDFICSA-N 2 2 196.294 0.494 10 30 ACEELP CC#CCC[NH2+][C@H]1C[N@H+](C)C[C@@H]1C 306265534 572595203 /nfs/dbraw/zinc/59/52/03/572595203.db2.gz DDBOVBYJRHFALH-QWRGUYRKSA-N 2 2 180.295 0.940 10 30 ACEELP CC#CCC[NH2+][C@H]1C[N@@H+](C)C[C@@H]1C 306265534 572595208 /nfs/dbraw/zinc/59/52/08/572595208.db2.gz DDBOVBYJRHFALH-QWRGUYRKSA-N 2 2 180.295 0.940 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C[NH3+])COCC1(C)C 306219581 572595967 /nfs/dbraw/zinc/59/59/67/572595967.db2.gz GMCABPOVLYQXIN-GXSJLCMTSA-N 2 2 196.294 0.352 10 30 ACEELP C#C[C@@H](CC)[NH2+]CC(C)(C)[NH2+]C 308070257 572598428 /nfs/dbraw/zinc/59/84/28/572598428.db2.gz BAVRHPMHJYKUPL-VIFPVBQESA-N 2 2 168.284 0.986 10 30 ACEELP C=CC[N@H+]1CC[C@H](C)[NH2+][C@H](CCO)C1 251635195 572599330 /nfs/dbraw/zinc/59/93/30/572599330.db2.gz IREXVHYINSGTMX-WDEREUQCSA-N 2 2 198.310 0.607 10 30 ACEELP C=CC[N@@H+]1CC[C@H](C)[NH2+][C@H](CCO)C1 251635195 572599334 /nfs/dbraw/zinc/59/93/34/572599334.db2.gz IREXVHYINSGTMX-WDEREUQCSA-N 2 2 198.310 0.607 10 30 ACEELP C=CC[N@H+]1CC[C@@H](C)[NH2+][C@H](CCO)C1 251635193 572600215 /nfs/dbraw/zinc/60/02/15/572600215.db2.gz IREXVHYINSGTMX-GHMZBOCLSA-N 2 2 198.310 0.607 10 30 ACEELP C=CC[N@@H+]1CC[C@@H](C)[NH2+][C@H](CCO)C1 251635193 572600218 /nfs/dbraw/zinc/60/02/18/572600218.db2.gz IREXVHYINSGTMX-GHMZBOCLSA-N 2 2 198.310 0.607 10 30 ACEELP C#CC[N@@H+](C)[C@@H]1CCCC[C@H]1[NH3+] 306384789 572601789 /nfs/dbraw/zinc/60/17/89/572601789.db2.gz DVTWGCLDPAXSPB-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+](C)[C@@H]1CCCC[C@H]1[NH3+] 306384789 572601794 /nfs/dbraw/zinc/60/17/94/572601794.db2.gz DVTWGCLDPAXSPB-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C=CC[N@H+]1C[C@@H](C)O[C@H](C[NH3+])C1 251645185 572605451 /nfs/dbraw/zinc/60/54/51/572605451.db2.gz JLEPFIFIHFOPFB-RKDXNWHRSA-N 2 2 170.256 0.220 10 30 ACEELP C=CC[N@@H+]1C[C@@H](C)O[C@H](C[NH3+])C1 251645185 572605454 /nfs/dbraw/zinc/60/54/54/572605454.db2.gz JLEPFIFIHFOPFB-RKDXNWHRSA-N 2 2 170.256 0.220 10 30 ACEELP C#CC[NH2+]CC(C)(C)[NH2+]C 306376005 572605740 /nfs/dbraw/zinc/60/57/40/572605740.db2.gz MXTYBOTZACTLEF-UHFFFAOYSA-N 2 2 140.230 0.207 10 30 ACEELP C=CC[N@H+]1C[C@H](C)O[C@H](C[NH3+])C1 251645183 572606184 /nfs/dbraw/zinc/60/61/84/572606184.db2.gz JLEPFIFIHFOPFB-DTWKUNHWSA-N 2 2 170.256 0.220 10 30 ACEELP C=CC[N@@H+]1C[C@H](C)O[C@H](C[NH3+])C1 251645183 572606187 /nfs/dbraw/zinc/60/61/87/572606187.db2.gz JLEPFIFIHFOPFB-DTWKUNHWSA-N 2 2 170.256 0.220 10 30 ACEELP C#CC[N@H+](C)[C@@H]1C[NH+]2CCC1CC2 306391215 572609911 /nfs/dbraw/zinc/60/99/11/572609911.db2.gz BVYFQTHOMQRAAI-LLVKDONJSA-N 2 2 178.279 0.646 10 30 ACEELP C[C@H](C=O)[N@H+](C)CCc1[nH+]ccn1C 714512126 572608279 /nfs/dbraw/zinc/60/82/79/572608279.db2.gz SFAIEAHZPIYMFF-SECBINFHSA-N 2 2 195.266 0.482 10 30 ACEELP C[C@H](C=O)[N@@H+](C)CCc1[nH+]ccn1C 714512126 572608281 /nfs/dbraw/zinc/60/82/81/572608281.db2.gz SFAIEAHZPIYMFF-SECBINFHSA-N 2 2 195.266 0.482 10 30 ACEELP C=CCCN1CC[N@@H+](C)C[C@H]1C[NH3+] 87613675 572608678 /nfs/dbraw/zinc/60/86/78/572608678.db2.gz YBSUKTWLJCWZDJ-SNVBAGLBSA-N 2 2 183.299 0.137 10 30 ACEELP C=CCCN1CC[N@H+](C)C[C@H]1C[NH3+] 87613675 572608683 /nfs/dbraw/zinc/60/86/83/572608683.db2.gz YBSUKTWLJCWZDJ-SNVBAGLBSA-N 2 2 183.299 0.137 10 30 ACEELP C=CCCCN1CC[N@@H+](C)C[C@H]1C[NH3+] 87613803 572609250 /nfs/dbraw/zinc/60/92/50/572609250.db2.gz AVCZATNETQQSIV-LLVKDONJSA-N 2 2 197.326 0.527 10 30 ACEELP C=CCCCN1CC[N@H+](C)C[C@H]1C[NH3+] 87613803 572609254 /nfs/dbraw/zinc/60/92/54/572609254.db2.gz AVCZATNETQQSIV-LLVKDONJSA-N 2 2 197.326 0.527 10 30 ACEELP C=C(CC)CN1CC[N@H+](C)C[C@@H]1C[NH3+] 87613806 572609795 /nfs/dbraw/zinc/60/97/95/572609795.db2.gz ZJRQUEACCMBXNQ-NSHDSACASA-N 2 2 197.326 0.527 10 30 ACEELP C=C(CC)CN1CC[N@@H+](C)C[C@@H]1C[NH3+] 87613806 572609799 /nfs/dbraw/zinc/60/97/99/572609799.db2.gz ZJRQUEACCMBXNQ-NSHDSACASA-N 2 2 197.326 0.527 10 30 ACEELP C#CC[N@@H+](C)[C@@H]1C[NH+]2CCC1CC2 306391215 572609906 /nfs/dbraw/zinc/60/99/06/572609906.db2.gz BVYFQTHOMQRAAI-LLVKDONJSA-N 2 2 178.279 0.646 10 30 ACEELP C[C@@H](C=O)[N@H+](C)CCc1[nH+]ccn1C 714512129 572610198 /nfs/dbraw/zinc/61/01/98/572610198.db2.gz SFAIEAHZPIYMFF-VIFPVBQESA-N 2 2 195.266 0.482 10 30 ACEELP C[C@@H](C=O)[N@@H+](C)CCc1[nH+]ccn1C 714512129 572610200 /nfs/dbraw/zinc/61/02/00/572610200.db2.gz SFAIEAHZPIYMFF-VIFPVBQESA-N 2 2 195.266 0.482 10 30 ACEELP C#CC[N@@H+](C)[C@H]1C[NH+]2CCC1CC2 306391221 572611766 /nfs/dbraw/zinc/61/17/66/572611766.db2.gz BVYFQTHOMQRAAI-NSHDSACASA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[N@H+](C)[C@H]1C[NH+]2CCC1CC2 306391221 572611767 /nfs/dbraw/zinc/61/17/67/572611767.db2.gz BVYFQTHOMQRAAI-NSHDSACASA-N 2 2 178.279 0.646 10 30 ACEELP C=CC[N@H+]1C[C@@H](C)[NH2+]C[C@@](C)(O)C1 251700659 572612830 /nfs/dbraw/zinc/61/28/30/572612830.db2.gz OBFJWNZJUOOBHO-NXEZZACHSA-N 2 2 184.283 0.217 10 30 ACEELP C=CC[N@@H+]1C[C@@H](C)[NH2+]C[C@@](C)(O)C1 251700659 572612832 /nfs/dbraw/zinc/61/28/32/572612832.db2.gz OBFJWNZJUOOBHO-NXEZZACHSA-N 2 2 184.283 0.217 10 30 ACEELP C#CC[N@@H+](C)[C@H]1CCCC[C@H]1[NH3+] 306384790 572614267 /nfs/dbraw/zinc/61/42/67/572614267.db2.gz DVTWGCLDPAXSPB-ZJUUUORDSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+](C)[C@H]1CCCC[C@H]1[NH3+] 306384790 572614273 /nfs/dbraw/zinc/61/42/73/572614273.db2.gz DVTWGCLDPAXSPB-ZJUUUORDSA-N 2 2 166.268 0.821 10 30 ACEELP C=CC[N@H+]1C[C@H](C)[NH2+]C[C@@](C)(O)C1 251700660 572615218 /nfs/dbraw/zinc/61/52/18/572615218.db2.gz OBFJWNZJUOOBHO-VHSXEESVSA-N 2 2 184.283 0.217 10 30 ACEELP C=CC[N@@H+]1C[C@H](C)[NH2+]C[C@@](C)(O)C1 251700660 572615221 /nfs/dbraw/zinc/61/52/21/572615221.db2.gz OBFJWNZJUOOBHO-VHSXEESVSA-N 2 2 184.283 0.217 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])CCC1(C)C 306366281 572619063 /nfs/dbraw/zinc/61/90/63/572619063.db2.gz HGUHMJUXVGZMRA-JTQLQIEISA-N 2 2 166.268 0.727 10 30 ACEELP C=CCN1[C@@H](C)C[N@@H+](C)C[C@H]1C[NH2+]C 251719096 572620980 /nfs/dbraw/zinc/62/09/80/572620980.db2.gz PQITZPUHHFTYNN-WDEREUQCSA-N 2 2 197.326 0.396 10 30 ACEELP C=CCN1[C@@H](C)C[N@H+](C)C[C@H]1C[NH2+]C 251719096 572620981 /nfs/dbraw/zinc/62/09/81/572620981.db2.gz PQITZPUHHFTYNN-WDEREUQCSA-N 2 2 197.326 0.396 10 30 ACEELP C=CCN1[C@H](C)C[N@@H+](C)C[C@H]1C[NH2+]C 251719095 572621117 /nfs/dbraw/zinc/62/11/17/572621117.db2.gz PQITZPUHHFTYNN-GHMZBOCLSA-N 2 2 197.326 0.396 10 30 ACEELP C=CCN1[C@H](C)C[N@H+](C)C[C@H]1C[NH2+]C 251719095 572621119 /nfs/dbraw/zinc/62/11/19/572621119.db2.gz PQITZPUHHFTYNN-GHMZBOCLSA-N 2 2 197.326 0.396 10 30 ACEELP C#CC[NH2+][C@@]1(C[NH3+])CCC1(C)C 306366282 572623102 /nfs/dbraw/zinc/62/31/02/572623102.db2.gz HGUHMJUXVGZMRA-SNVBAGLBSA-N 2 2 166.268 0.727 10 30 ACEELP C#CC[NH+]1C[C@@H]2C[N@@H+](CC)C[C@@H]2C1 306447386 572623772 /nfs/dbraw/zinc/62/37/72/572623772.db2.gz VUEUXZNBIKKYBW-PHIMTYICSA-N 2 2 178.279 0.503 10 30 ACEELP C#CC[NH+]1C[C@@H]2C[N@H+](CC)C[C@@H]2C1 306447386 572623777 /nfs/dbraw/zinc/62/37/77/572623777.db2.gz VUEUXZNBIKKYBW-PHIMTYICSA-N 2 2 178.279 0.503 10 30 ACEELP C#CC[N@H+]1C[C@@H]2C[NH+](CC)C[C@@H]2C1 306447386 572623782 /nfs/dbraw/zinc/62/37/82/572623782.db2.gz VUEUXZNBIKKYBW-PHIMTYICSA-N 2 2 178.279 0.503 10 30 ACEELP C#CC[N@@H+]1C[C@@H]2C[NH+](CC)C[C@@H]2C1 306447386 572623787 /nfs/dbraw/zinc/62/37/87/572623787.db2.gz VUEUXZNBIKKYBW-PHIMTYICSA-N 2 2 178.279 0.503 10 30 ACEELP C=C[C@@H](C)[NH2+]CC1C[NH+](C)C1 307661426 572623903 /nfs/dbraw/zinc/62/39/03/572623903.db2.gz VDIABHPVUYYIGE-MRVPVSSYSA-N 2 2 154.257 0.712 10 30 ACEELP C#CC[NH2+][C@H](C)c1c[nH+]cn1C 306425029 572625821 /nfs/dbraw/zinc/62/58/21/572625821.db2.gz IVJVDWLMGDSQJH-MRVPVSSYSA-N 2 2 163.224 0.704 10 30 ACEELP C#CC[NH2+][C@H](C)[C@@H]1CCCC[NH2+]1 307588460 572627291 /nfs/dbraw/zinc/62/72/91/572627291.db2.gz XDGZJNILQMFIPQ-ZJUUUORDSA-N 2 2 166.268 0.740 10 30 ACEELP C=C[C@H](C)[C@@](C)(C[NH3+])[NH+]1CCOCC1 238372193 572630164 /nfs/dbraw/zinc/63/01/64/572630164.db2.gz QVARXMYQTDONPF-WDEREUQCSA-N 2 2 198.310 0.858 10 30 ACEELP C=CCN1C[C@@H](C)[N@@H+](C)C[C@@H]1C[NH2+]C 251772870 572629924 /nfs/dbraw/zinc/62/99/24/572629924.db2.gz VHYKDKWVHMXDEU-MNOVXSKESA-N 2 2 197.326 0.396 10 30 ACEELP C=CCN1C[C@@H](C)[N@H+](C)C[C@@H]1C[NH2+]C 251772870 572629926 /nfs/dbraw/zinc/62/99/26/572629926.db2.gz VHYKDKWVHMXDEU-MNOVXSKESA-N 2 2 197.326 0.396 10 30 ACEELP C#CC[NH+]1C[C@@H]2C[NH+](CC)C[C@H]2C1 306447389 572630721 /nfs/dbraw/zinc/63/07/21/572630721.db2.gz VUEUXZNBIKKYBW-QWRGUYRKSA-N 2 2 178.279 0.503 10 30 ACEELP C#C[C@H](CC)[N@H+](C)[C@H](C)C[NH3+] 307651320 572631694 /nfs/dbraw/zinc/63/16/94/572631694.db2.gz IPXGKACEWCAVIS-RKDXNWHRSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@H](CC)[N@@H+](C)[C@H](C)C[NH3+] 307651320 572631696 /nfs/dbraw/zinc/63/16/96/572631696.db2.gz IPXGKACEWCAVIS-RKDXNWHRSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@H](CC)[N@H+](C)C[C@H](C)[NH3+] 307678133 572632417 /nfs/dbraw/zinc/63/24/17/572632417.db2.gz NLSATPCZLHYSGC-DTWKUNHWSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@H](CC)[N@@H+](C)C[C@H](C)[NH3+] 307678133 572632426 /nfs/dbraw/zinc/63/24/26/572632426.db2.gz NLSATPCZLHYSGC-DTWKUNHWSA-N 2 2 154.257 0.677 10 30 ACEELP C=CCN1C[C@H](C)[N@@H+](C)C[C@@H]1C[NH2+]C 251772873 572633349 /nfs/dbraw/zinc/63/33/49/572633349.db2.gz VHYKDKWVHMXDEU-QWRGUYRKSA-N 2 2 197.326 0.396 10 30 ACEELP C=CCN1C[C@H](C)[N@H+](C)C[C@@H]1C[NH2+]C 251772873 572633355 /nfs/dbraw/zinc/63/33/55/572633355.db2.gz VHYKDKWVHMXDEU-QWRGUYRKSA-N 2 2 197.326 0.396 10 30 ACEELP C=CC[C@H]([NH3+])Cn1cc[nH+]c1 307646981 572636896 /nfs/dbraw/zinc/63/68/96/572636896.db2.gz CCADWCHTWQJRQE-QMMMGPOBSA-N 2 2 151.213 0.787 10 30 ACEELP C=C[C@H]([NH3+])CCn1cc[nH+]c1 307646091 572638322 /nfs/dbraw/zinc/63/83/22/572638322.db2.gz BAMYYTDDVZKFKK-QMMMGPOBSA-N 2 2 151.213 0.787 10 30 ACEELP C=CCO[C@@H]1CC[N@@H+](CC[NH3+])C1 308084134 572637444 /nfs/dbraw/zinc/63/74/44/572637444.db2.gz MAFJDLCWYRMESN-SECBINFHSA-N 2 2 170.256 0.222 10 30 ACEELP C=CCO[C@@H]1CC[N@H+](CC[NH3+])C1 308084134 572637449 /nfs/dbraw/zinc/63/74/49/572637449.db2.gz MAFJDLCWYRMESN-SECBINFHSA-N 2 2 170.256 0.222 10 30 ACEELP CC[C@@H](CC#N)[NH2+]C1CC([NH3+])C1 87651891 572637815 /nfs/dbraw/zinc/63/78/15/572637815.db2.gz SYARAQWLCCQHHC-MGURRDGZSA-N 2 2 167.256 0.758 10 30 ACEELP CC[N@H+](C[C@@H](C)C#N)C1CC([NH3+])C1 87653384 572638340 /nfs/dbraw/zinc/63/83/40/572638340.db2.gz QRDWHXNJBCPJIK-IDKOKCKLSA-N 2 2 181.283 0.958 10 30 ACEELP CC[N@@H+](C[C@@H](C)C#N)C1CC([NH3+])C1 87653384 572638345 /nfs/dbraw/zinc/63/83/45/572638345.db2.gz QRDWHXNJBCPJIK-IDKOKCKLSA-N 2 2 181.283 0.958 10 30 ACEELP C=CCO[C@H]1CC[N@@H+](CC[NH3+])C1 308084135 572638449 /nfs/dbraw/zinc/63/84/49/572638449.db2.gz MAFJDLCWYRMESN-VIFPVBQESA-N 2 2 170.256 0.222 10 30 ACEELP C=CCO[C@H]1CC[N@H+](CC[NH3+])C1 308084135 572638461 /nfs/dbraw/zinc/63/84/61/572638461.db2.gz MAFJDLCWYRMESN-VIFPVBQESA-N 2 2 170.256 0.222 10 30 ACEELP CC[C@H](CC#N)[NH2+]C1CC([NH3+])C1 87651892 572638661 /nfs/dbraw/zinc/63/86/61/572638661.db2.gz SYARAQWLCCQHHC-QJAFJHJLSA-N 2 2 167.256 0.758 10 30 ACEELP C#CC[NH+]1C[C@H]2C[NH+](CC)C[C@@H]2C1 306447383 572638770 /nfs/dbraw/zinc/63/87/70/572638770.db2.gz VUEUXZNBIKKYBW-GHMZBOCLSA-N 2 2 178.279 0.503 10 30 ACEELP C#CCC[NH2+]C1(C[NH3+])CSC1 307698476 572638915 /nfs/dbraw/zinc/63/89/15/572638915.db2.gz IALLWIMJKKKPJO-UHFFFAOYSA-N 2 2 170.281 0.044 10 30 ACEELP CC#CC[N+]12CC[NH+](CC1)CC2 307696917 572639132 /nfs/dbraw/zinc/63/91/32/572639132.db2.gz FMDFTUNIUYKGDU-UHFFFAOYSA-N 2 2 165.260 0.156 10 30 ACEELP CC[N@H+](C[C@H](C)C#N)C1CC([NH3+])C1 87653385 572639582 /nfs/dbraw/zinc/63/95/82/572639582.db2.gz QRDWHXNJBCPJIK-XNWIYYODSA-N 2 2 181.283 0.958 10 30 ACEELP CC[N@@H+](C[C@H](C)C#N)C1CC([NH3+])C1 87653385 572639588 /nfs/dbraw/zinc/63/95/88/572639588.db2.gz QRDWHXNJBCPJIK-XNWIYYODSA-N 2 2 181.283 0.958 10 30 ACEELP C=C[C@H](C)[NH2+]CC1C[NH+](C)C1 307661427 572640334 /nfs/dbraw/zinc/64/03/34/572640334.db2.gz VDIABHPVUYYIGE-QMMMGPOBSA-N 2 2 154.257 0.712 10 30 ACEELP C#CC[C@H](C[NH+]1CCC1)[NH2+]C 307632412 572640526 /nfs/dbraw/zinc/64/05/26/572640526.db2.gz ASWCHEFBGYNMOJ-SECBINFHSA-N 2 2 152.241 0.303 10 30 ACEELP C=C[C@H](C)[C@](C)(C[NH3+])[NH+]1CCOCC1 238374833 572643438 /nfs/dbraw/zinc/64/34/38/572643438.db2.gz QVARXMYQTDONPF-QWRGUYRKSA-N 2 2 198.310 0.858 10 30 ACEELP C[C@H](CC#N)[N@H+](C)C1CC[NH2+]CC1 48247262 572644380 /nfs/dbraw/zinc/64/43/80/572644380.db2.gz ZZZUWCYVCIZHFR-SECBINFHSA-N 2 2 181.283 0.972 10 30 ACEELP C[C@H](CC#N)[N@@H+](C)C1CC[NH2+]CC1 48247262 572644382 /nfs/dbraw/zinc/64/43/82/572644382.db2.gz ZZZUWCYVCIZHFR-SECBINFHSA-N 2 2 181.283 0.972 10 30 ACEELP N#CCC[NH2+]C[C@H]1CCC[NH2+]C1 87646243 572645009 /nfs/dbraw/zinc/64/50/09/572645009.db2.gz FGNWTWFGSQVJDM-VIFPVBQESA-N 2 2 167.256 0.489 10 30 ACEELP C[C@@H](C#N)C[NH2+]C[C@H]1CCC[NH2+]C1 87647123 572645213 /nfs/dbraw/zinc/64/52/13/572645213.db2.gz LSSIIYVIROJEOM-UWVGGRQHSA-N 2 2 181.283 0.735 10 30 ACEELP C[C@H](C#N)C[NH2+]C[C@H]1CCC[NH2+]C1 87647121 572645492 /nfs/dbraw/zinc/64/54/92/572645492.db2.gz LSSIIYVIROJEOM-ZJUUUORDSA-N 2 2 181.283 0.735 10 30 ACEELP C[C@H](CC#N)[NH+]1CCC([NH3+])CC1 48247256 572646195 /nfs/dbraw/zinc/64/61/95/572646195.db2.gz PUGSOIDBVFLRKD-MRVPVSSYSA-N 2 2 167.256 0.712 10 30 ACEELP C=CCN1C[C@H](C)[NH2+]C[C@@H]1C[NH+](C)C 251821379 572646780 /nfs/dbraw/zinc/64/67/80/572646780.db2.gz ZUIXNEYIZMZEDS-WDEREUQCSA-N 2 2 197.326 0.396 10 30 ACEELP C=CCN1C[C@@H](C)[NH2+]C[C@@H]1C[NH+](C)C 251821377 572647049 /nfs/dbraw/zinc/64/70/49/572647049.db2.gz ZUIXNEYIZMZEDS-GHMZBOCLSA-N 2 2 197.326 0.396 10 30 ACEELP C=CC[NH2+][C@@H]1CC[N@@H+](CC)C1 307618492 572651182 /nfs/dbraw/zinc/65/11/82/572651182.db2.gz TWCVGVZPHMQZLN-SECBINFHSA-N 2 2 154.257 0.856 10 30 ACEELP C=CC[NH2+][C@@H]1CC[N@H+](CC)C1 307618492 572651187 /nfs/dbraw/zinc/65/11/87/572651187.db2.gz TWCVGVZPHMQZLN-SECBINFHSA-N 2 2 154.257 0.856 10 30 ACEELP CC#CC[NH2+][C@]1(C[NH3+])COC(C)(C)C1 307643550 572651986 /nfs/dbraw/zinc/65/19/86/572651986.db2.gz PGQXCBGWFABVNW-LLVKDONJSA-N 2 2 196.294 0.496 10 30 ACEELP C#C[C@@H](C)[N@H+](C)C1(C[NH3+])CCC1 307617274 572656182 /nfs/dbraw/zinc/65/61/82/572656182.db2.gz VPRGQPMUZHMTQZ-SECBINFHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@@H](C)[N@@H+](C)C1(C[NH3+])CCC1 307617274 572656186 /nfs/dbraw/zinc/65/61/86/572656186.db2.gz VPRGQPMUZHMTQZ-SECBINFHSA-N 2 2 166.268 0.821 10 30 ACEELP C=C(C[NH2+]C)C[NH+]1CCC1 306468399 572656550 /nfs/dbraw/zinc/65/65/50/572656550.db2.gz MNONTLSXNLXFLQ-UHFFFAOYSA-N 2 2 140.230 0.468 10 30 ACEELP C=CC[C@@H]([NH3+])Cn1cc[nH+]c1 307646979 572658513 /nfs/dbraw/zinc/65/85/13/572658513.db2.gz CCADWCHTWQJRQE-MRVPVSSYSA-N 2 2 151.213 0.787 10 30 ACEELP CC#CCC[N@H+](C)[C@H](C)C[NH3+] 307648778 572661598 /nfs/dbraw/zinc/66/15/98/572661598.db2.gz FFRDRWOYPHADRG-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP CC#CCC[N@@H+](C)[C@H](C)C[NH3+] 307648778 572661601 /nfs/dbraw/zinc/66/16/01/572661601.db2.gz FFRDRWOYPHADRG-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP C=C(Cl)C[NH2+]CC1C[NH+](C)C1 307657188 572662730 /nfs/dbraw/zinc/66/27/30/572662730.db2.gz RVJABGBBZVGPQG-UHFFFAOYSA-N 2 2 174.675 0.890 10 30 ACEELP CC(=O)C/C(C)=[NH+]/CC[NH+](C)C 117390810 572664582 /nfs/dbraw/zinc/66/45/82/572664582.db2.gz YPHLYXXEXBWEFV-CSKARUKUSA-N 2 2 170.256 0.988 10 30 ACEELP CC(=O)C/C(C)=[NH+]\CC[NH+](C)C 117390812 572665988 /nfs/dbraw/zinc/66/59/88/572665988.db2.gz YPHLYXXEXBWEFV-NTMALXAHSA-N 2 2 170.256 0.988 10 30 ACEELP C#CC[N@@H+](C)C[C@H]([NH3+])C1CC1 307649390 572674248 /nfs/dbraw/zinc/67/42/48/572674248.db2.gz GGJHZAGGYSFOBK-VIFPVBQESA-N 2 2 152.241 0.289 10 30 ACEELP C#CC[N@H+](C)C[C@H]([NH3+])C1CC1 307649390 572674252 /nfs/dbraw/zinc/67/42/52/572674252.db2.gz GGJHZAGGYSFOBK-VIFPVBQESA-N 2 2 152.241 0.289 10 30 ACEELP C[NH+]=C(NCCc1c[nH]c[nH+]1)SC 238400020 572674799 /nfs/dbraw/zinc/67/47/99/572674799.db2.gz WQEJLXMJGFHNAU-UHFFFAOYSA-N 2 2 198.295 0.891 10 30 ACEELP C[NH+]=C(NCCc1c[nH+]c[nH]1)SC 238400020 572674801 /nfs/dbraw/zinc/67/48/01/572674801.db2.gz WQEJLXMJGFHNAU-UHFFFAOYSA-N 2 2 198.295 0.891 10 30 ACEELP CC#CCC[N@H+](C)[C@@H](C)C[NH3+] 307648780 572674913 /nfs/dbraw/zinc/67/49/13/572674913.db2.gz FFRDRWOYPHADRG-VIFPVBQESA-N 2 2 154.257 0.679 10 30 ACEELP CC#CCC[N@@H+](C)[C@@H](C)C[NH3+] 307648780 572674914 /nfs/dbraw/zinc/67/49/14/572674914.db2.gz FFRDRWOYPHADRG-VIFPVBQESA-N 2 2 154.257 0.679 10 30 ACEELP C#C[C@@H](CC)[N@H+](C)[C@H](C)C[NH3+] 307651317 572675348 /nfs/dbraw/zinc/67/53/48/572675348.db2.gz IPXGKACEWCAVIS-BDAKNGLRSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@@H](CC)[N@@H+](C)[C@H](C)C[NH3+] 307651317 572675353 /nfs/dbraw/zinc/67/53/53/572675353.db2.gz IPXGKACEWCAVIS-BDAKNGLRSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@H](C)[NH2+][C@@H]1[C@@H]2C[C@@H]3[C@@H]1[NH2+]C[C@@H]3C2 307648783 572675376 /nfs/dbraw/zinc/67/53/76/572675376.db2.gz HDTQTUIZXAKSOW-KUYXLPFXSA-N 2 2 190.290 0.594 10 30 ACEELP C#CCC[NH2+]CC1C[NH+](C)C1 307656048 572676763 /nfs/dbraw/zinc/67/67/63/572676763.db2.gz PKNQPVIGNYYIDH-UHFFFAOYSA-N 2 2 152.241 0.161 10 30 ACEELP C#C[C@H](CC)[N@H+](C)[C@@H](C)C[NH3+] 307651318 572677423 /nfs/dbraw/zinc/67/74/23/572677423.db2.gz IPXGKACEWCAVIS-DTWKUNHWSA-N 2 2 154.257 0.677 10 30 ACEELP C#CC[N@@H+](C)C[C@@H]([NH3+])C1CC1 307649387 572677668 /nfs/dbraw/zinc/67/76/68/572677668.db2.gz GGJHZAGGYSFOBK-SECBINFHSA-N 2 2 152.241 0.289 10 30 ACEELP C#C[C@H](CC)[N@@H+](C)[C@@H](C)C[NH3+] 307651318 572677426 /nfs/dbraw/zinc/67/74/26/572677426.db2.gz IPXGKACEWCAVIS-DTWKUNHWSA-N 2 2 154.257 0.677 10 30 ACEELP C#CC[N@H+](C)C[C@@H]([NH3+])C1CC1 307649387 572677670 /nfs/dbraw/zinc/67/76/70/572677670.db2.gz GGJHZAGGYSFOBK-SECBINFHSA-N 2 2 152.241 0.289 10 30 ACEELP C#C[C@@H](CC)[N@H+](C)C[C@@H](C)[NH3+] 307677969 572677721 /nfs/dbraw/zinc/67/77/21/572677721.db2.gz NLSATPCZLHYSGC-BDAKNGLRSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@@H](CC)[N@@H+](C)C[C@@H](C)[NH3+] 307677969 572677726 /nfs/dbraw/zinc/67/77/26/572677726.db2.gz NLSATPCZLHYSGC-BDAKNGLRSA-N 2 2 154.257 0.677 10 30 ACEELP C=C(C)C[NH2+]CC1C[NH+](C)C1 307655573 572680042 /nfs/dbraw/zinc/68/00/42/572680042.db2.gz OZFXDNHCCJBIIY-UHFFFAOYSA-N 2 2 154.257 0.714 10 30 ACEELP C=CC[NH2+][C@H]1CC[N@@H+](CC)C1 307618494 572681346 /nfs/dbraw/zinc/68/13/46/572681346.db2.gz TWCVGVZPHMQZLN-VIFPVBQESA-N 2 2 154.257 0.856 10 30 ACEELP C=CC[NH2+][C@H]1CC[N@H+](CC)C1 307618494 572681350 /nfs/dbraw/zinc/68/13/50/572681350.db2.gz TWCVGVZPHMQZLN-VIFPVBQESA-N 2 2 154.257 0.856 10 30 ACEELP CC#CCC[N@H+](C)C[C@@H](C)[NH3+] 307677958 572681451 /nfs/dbraw/zinc/68/14/51/572681451.db2.gz NIUIYKNUCNQHAL-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP CC#CCC[N@@H+](C)C[C@@H](C)[NH3+] 307677958 572681456 /nfs/dbraw/zinc/68/14/56/572681456.db2.gz NIUIYKNUCNQHAL-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP C#CC[C@@H](C[NH+]1CCC1)[NH2+]C 307632413 572682475 /nfs/dbraw/zinc/68/24/75/572682475.db2.gz ASWCHEFBGYNMOJ-VIFPVBQESA-N 2 2 152.241 0.303 10 30 ACEELP N#CCCC[N@@H+]1C[C@H]2CCC[NH2+][C@H]2C1 299894665 572683005 /nfs/dbraw/zinc/68/30/05/572683005.db2.gz YZFRCQPZJYXYKC-MNOVXSKESA-N 2 2 193.294 0.974 10 30 ACEELP N#CCCC[N@H+]1C[C@H]2CCC[NH2+][C@H]2C1 299894665 572683009 /nfs/dbraw/zinc/68/30/09/572683009.db2.gz YZFRCQPZJYXYKC-MNOVXSKESA-N 2 2 193.294 0.974 10 30 ACEELP C#CC[N@@H+](CC)C[C@@H]1[NH2+]CC[C@H]1C 299895629 572683932 /nfs/dbraw/zinc/68/39/32/572683932.db2.gz ACKVQPKRWNRZAK-MNOVXSKESA-N 2 2 180.295 0.940 10 30 ACEELP C#CC[N@H+](CC)C[C@@H]1[NH2+]CC[C@H]1C 299895629 572683933 /nfs/dbraw/zinc/68/39/33/572683933.db2.gz ACKVQPKRWNRZAK-MNOVXSKESA-N 2 2 180.295 0.940 10 30 ACEELP C#C[C@@H](C)[NH2+]C1(C[NH3+])CC1 235202475 572684111 /nfs/dbraw/zinc/68/41/11/572684111.db2.gz JYLQURRHLTWJBK-SSDOTTSWSA-N 2 2 138.214 0.089 10 30 ACEELP C#CC[N@@H+](CC)C[C@H]1[NH2+]CC[C@H]1C 299895624 572684390 /nfs/dbraw/zinc/68/43/90/572684390.db2.gz ACKVQPKRWNRZAK-GHMZBOCLSA-N 2 2 180.295 0.940 10 30 ACEELP C#CC[N@H+](CC)C[C@H]1[NH2+]CC[C@H]1C 299895624 572684394 /nfs/dbraw/zinc/68/43/94/572684394.db2.gz ACKVQPKRWNRZAK-GHMZBOCLSA-N 2 2 180.295 0.940 10 30 ACEELP N#CCCC[N@@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 299894666 572684456 /nfs/dbraw/zinc/68/44/56/572684456.db2.gz YZFRCQPZJYXYKC-QWRGUYRKSA-N 2 2 193.294 0.974 10 30 ACEELP N#CCCC[N@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 299894666 572684460 /nfs/dbraw/zinc/68/44/60/572684460.db2.gz YZFRCQPZJYXYKC-QWRGUYRKSA-N 2 2 193.294 0.974 10 30 ACEELP CC#CCC[N@H+](C)C[C@H](C)[NH3+] 307677959 572684654 /nfs/dbraw/zinc/68/46/54/572684654.db2.gz NIUIYKNUCNQHAL-VIFPVBQESA-N 2 2 154.257 0.679 10 30 ACEELP CC#CCC[N@@H+](C)C[C@H](C)[NH3+] 307677959 572684658 /nfs/dbraw/zinc/68/46/58/572684658.db2.gz NIUIYKNUCNQHAL-VIFPVBQESA-N 2 2 154.257 0.679 10 30 ACEELP C#C[C@@H](CC)[N@H+](C)[C@@H](C)C[NH3+] 307651319 572685526 /nfs/dbraw/zinc/68/55/26/572685526.db2.gz IPXGKACEWCAVIS-IUCAKERBSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@@H](CC)[N@@H+](C)[C@@H](C)C[NH3+] 307651319 572685527 /nfs/dbraw/zinc/68/55/27/572685527.db2.gz IPXGKACEWCAVIS-IUCAKERBSA-N 2 2 154.257 0.677 10 30 ACEELP C#CCN[C@@H](C[NH3+])c1c[nH+]cn1CC 85184569 572685601 /nfs/dbraw/zinc/68/56/01/572685601.db2.gz FVFLUXSHFBOXTD-VIFPVBQESA-N 2 2 192.266 0.126 10 30 ACEELP C=CCN[C@@H](C[NH3+])c1c[nH+]cn1CC 85184574 572686972 /nfs/dbraw/zinc/68/69/72/572686972.db2.gz CKNXWABUDJWLHX-VIFPVBQESA-N 2 2 194.282 0.678 10 30 ACEELP C#C[C@H](CC)[N@H+](C)C[C@@H](C)[NH3+] 307678136 572687823 /nfs/dbraw/zinc/68/78/23/572687823.db2.gz NLSATPCZLHYSGC-RKDXNWHRSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@H](CC)[N@@H+](C)C[C@@H](C)[NH3+] 307678136 572687826 /nfs/dbraw/zinc/68/78/26/572687826.db2.gz NLSATPCZLHYSGC-RKDXNWHRSA-N 2 2 154.257 0.677 10 30 ACEELP C#CCN[C@H](C[NH3+])c1c[nH+]cn1CC 85184567 572688024 /nfs/dbraw/zinc/68/80/24/572688024.db2.gz FVFLUXSHFBOXTD-SECBINFHSA-N 2 2 192.266 0.126 10 30 ACEELP C=CCN[C@H](C[NH3+])c1c[nH+]cn1CC 85184571 572688230 /nfs/dbraw/zinc/68/82/30/572688230.db2.gz CKNXWABUDJWLHX-SECBINFHSA-N 2 2 194.282 0.678 10 30 ACEELP C#C[C@@H](CC)[N@H+](C)C[C@H](C)[NH3+] 307678135 572688560 /nfs/dbraw/zinc/68/85/60/572688560.db2.gz NLSATPCZLHYSGC-IUCAKERBSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@@H](CC)[N@@H+](C)C[C@H](C)[NH3+] 307678135 572688562 /nfs/dbraw/zinc/68/85/62/572688562.db2.gz NLSATPCZLHYSGC-IUCAKERBSA-N 2 2 154.257 0.677 10 30 ACEELP C=C[C@@H]([NH3+])CCn1cc[nH+]c1 307646090 572690033 /nfs/dbraw/zinc/69/00/33/572690033.db2.gz BAMYYTDDVZKFKK-MRVPVSSYSA-N 2 2 151.213 0.787 10 30 ACEELP C[N@H+](CC[NH3+])CCCC#N 54418746 572690868 /nfs/dbraw/zinc/69/08/68/572690868.db2.gz FYSJPOYLDSELAO-UHFFFAOYSA-N 2 2 141.218 0.181 10 30 ACEELP C[N@@H+](CC[NH3+])CCCC#N 54418746 572690872 /nfs/dbraw/zinc/69/08/72/572690872.db2.gz FYSJPOYLDSELAO-UHFFFAOYSA-N 2 2 141.218 0.181 10 30 ACEELP C=C(C[NH3+])C[N@H+]1C[C@H](C)OC[C@H]1C 299969416 572691817 /nfs/dbraw/zinc/69/18/17/572691817.db2.gz QRSVCBDERSXFOR-ZJUUUORDSA-N 2 2 184.283 0.611 10 30 ACEELP C=C(C[NH3+])C[N@@H+]1C[C@H](C)OC[C@H]1C 299969416 572691821 /nfs/dbraw/zinc/69/18/21/572691821.db2.gz QRSVCBDERSXFOR-ZJUUUORDSA-N 2 2 184.283 0.611 10 30 ACEELP C=C(C[NH3+])C[N@H+]1C[C@@H](C)OC[C@H]1C 299969414 572691927 /nfs/dbraw/zinc/69/19/27/572691927.db2.gz QRSVCBDERSXFOR-NXEZZACHSA-N 2 2 184.283 0.611 10 30 ACEELP C=C(C[NH3+])C[N@@H+]1C[C@@H](C)OC[C@H]1C 299969414 572691932 /nfs/dbraw/zinc/69/19/32/572691932.db2.gz QRSVCBDERSXFOR-NXEZZACHSA-N 2 2 184.283 0.611 10 30 ACEELP C=C[C@@H](Cn1cc[nH+]c1)[NH2+]C 307658785 572693825 /nfs/dbraw/zinc/69/38/25/572693825.db2.gz SJQLVANCWVKSKP-QMMMGPOBSA-N 2 2 151.213 0.657 10 30 ACEELP C#CC[NH2+]Cc1c[nH+]cn1C1CC1 85189567 572693882 /nfs/dbraw/zinc/69/38/82/572693882.db2.gz XCKSTMBLSJTHBU-UHFFFAOYSA-N 2 2 175.235 0.941 10 30 ACEELP CC#CC[NH2+][C@@]1(C[NH3+])COC(C)(C)C1 307643551 572694430 /nfs/dbraw/zinc/69/44/30/572694430.db2.gz PGQXCBGWFABVNW-NSHDSACASA-N 2 2 196.294 0.496 10 30 ACEELP C=C(C[NH3+])C[N@@H+]1CCO[C@H]2CCC[C@H]21 299969427 572694452 /nfs/dbraw/zinc/69/44/52/572694452.db2.gz QUMRQZKBWDUWTL-MNOVXSKESA-N 2 2 196.294 0.755 10 30 ACEELP C=C(C[NH3+])C[N@H+]1CCO[C@H]2CCC[C@H]21 299969427 572694457 /nfs/dbraw/zinc/69/44/57/572694457.db2.gz QUMRQZKBWDUWTL-MNOVXSKESA-N 2 2 196.294 0.755 10 30 ACEELP C#C[C@H](C)[NH2+][C@@H]1[C@@H]2C[C@H]3[C@H](C[NH2+][C@H]31)C2 307648782 572695185 /nfs/dbraw/zinc/69/51/85/572695185.db2.gz HDTQTUIZXAKSOW-DCHHYWPUSA-N 2 2 190.290 0.594 10 30 ACEELP C=C(C[NH3+])C[N@@H+]1CCO[C@@H]2CCC[C@H]21 299969425 572695240 /nfs/dbraw/zinc/69/52/40/572695240.db2.gz QUMRQZKBWDUWTL-GHMZBOCLSA-N 2 2 196.294 0.755 10 30 ACEELP C=C(C[NH3+])C[N@H+]1CCO[C@@H]2CCC[C@H]21 299969425 572695244 /nfs/dbraw/zinc/69/52/44/572695244.db2.gz QUMRQZKBWDUWTL-GHMZBOCLSA-N 2 2 196.294 0.755 10 30 ACEELP C=CCN[C@H](C[NH3+])c1c[nH+]cn1C 85170168 572695586 /nfs/dbraw/zinc/69/55/86/572695586.db2.gz KYKWBZJKMXFBCS-MRVPVSSYSA-N 2 2 180.255 0.196 10 30 ACEELP C=CCN[C@@H](C[NH3+])c1c[nH+]cn1C 85170172 572696003 /nfs/dbraw/zinc/69/60/03/572696003.db2.gz KYKWBZJKMXFBCS-QMMMGPOBSA-N 2 2 180.255 0.196 10 30 ACEELP C#CC[NH2+]Cc1c[nH+]cn1CC 85182919 572700369 /nfs/dbraw/zinc/70/03/69/572700369.db2.gz VODXQIHBEHGPKA-UHFFFAOYSA-N 2 2 163.224 0.626 10 30 ACEELP CC#CC[C@@H]([NH3+])Cn1cc[nH+]c1 306637852 572704116 /nfs/dbraw/zinc/70/41/16/572704116.db2.gz MMIQIBQGBIPCDO-SECBINFHSA-N 2 2 163.224 0.624 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH+](C)C)[C@H](C)C1 306686205 572704907 /nfs/dbraw/zinc/70/49/07/572704907.db2.gz FVYXHTDMUIHQQL-MNOVXSKESA-N 2 2 180.295 0.892 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH+](C)C)[C@H](C)C1 306686205 572704912 /nfs/dbraw/zinc/70/49/12/572704912.db2.gz FVYXHTDMUIHQQL-MNOVXSKESA-N 2 2 180.295 0.892 10 30 ACEELP C=CC[NH2+]CC[NH2+]CCCF 307875743 572706129 /nfs/dbraw/zinc/70/61/29/572706129.db2.gz MSVRTUVAYZPQED-UHFFFAOYSA-N 2 2 160.236 0.711 10 30 ACEELP C[NH2+]CCCC/C(N)=[NH+]/O 70603432 572707587 /nfs/dbraw/zinc/70/75/87/572707587.db2.gz CLPATSBVCMXEHI-UHFFFAOYSA-N 2 2 145.206 0.123 10 30 ACEELP CC(C)([NH3+])CC[NH2+]CCC#N 307879225 572708372 /nfs/dbraw/zinc/70/83/72/572708372.db2.gz PWXQRSOPLHRMJF-UHFFFAOYSA-N 2 2 155.245 0.617 10 30 ACEELP CC[NH2+]CCC/C(N)=[NH+]\O 70603508 572709454 /nfs/dbraw/zinc/70/94/54/572709454.db2.gz MZWYVXZRBIEFDP-UHFFFAOYSA-N 2 2 145.206 0.123 10 30 ACEELP C=C[C@H]([NH2+]C)[C@@H]1C[N@H+]2CCCN1CC2 306664792 572713412 /nfs/dbraw/zinc/71/34/12/572713412.db2.gz SIOGRMVSUWTQRK-QWRGUYRKSA-N 2 2 195.310 0.150 10 30 ACEELP C=C[C@H]([NH2+]C)[C@@H]1C[N@@H+]2CCCN1CC2 306664792 572713414 /nfs/dbraw/zinc/71/34/14/572713414.db2.gz SIOGRMVSUWTQRK-QWRGUYRKSA-N 2 2 195.310 0.150 10 30 ACEELP C=C[C@@H](C)[C@@](C)(C[NH3+])[NH+]1CCOCC1 238436350 572713542 /nfs/dbraw/zinc/71/35/42/572713542.db2.gz QVARXMYQTDONPF-GHMZBOCLSA-N 2 2 198.310 0.858 10 30 ACEELP C#CCC[N@H+]1CCC2(C[NH+](C)C2)C1 306697069 572713555 /nfs/dbraw/zinc/71/35/55/572713555.db2.gz YQIZEYDCACADSJ-UHFFFAOYSA-N 2 2 178.279 0.647 10 30 ACEELP C#CCC[N@@H+]1CCC2(C[NH+](C)C2)C1 306697069 572713559 /nfs/dbraw/zinc/71/35/59/572713559.db2.gz YQIZEYDCACADSJ-UHFFFAOYSA-N 2 2 178.279 0.647 10 30 ACEELP C[C@@H]([NH3+])Cc1cn([C@H](C)C#N)c[nH+]1 235226885 572715898 /nfs/dbraw/zinc/71/58/98/572715898.db2.gz WFXSFISAFLYMLG-HTQZYQBOSA-N 2 2 178.239 0.857 10 30 ACEELP C=C[C@@H](C)[C@](C)(C[NH3+])[NH+]1CCOCC1 238438344 572717912 /nfs/dbraw/zinc/71/79/12/572717912.db2.gz QVARXMYQTDONPF-MNOVXSKESA-N 2 2 198.310 0.858 10 30 ACEELP C[C@@H](C#N)n1c[nH+]c(C[C@@H](C)[NH3+])c1 235226865 572721401 /nfs/dbraw/zinc/72/14/01/572721401.db2.gz WFXSFISAFLYMLG-SFYZADRCSA-N 2 2 178.239 0.857 10 30 ACEELP CC(C)([NH2+]CCC#N)[C@@H]1CC[NH2+]C1 308099559 572723149 /nfs/dbraw/zinc/72/31/49/572723149.db2.gz APADRYCIGJWQGL-SECBINFHSA-N 2 2 181.283 0.878 10 30 ACEELP CC#CC[C@H]([NH3+])Cn1cc[nH+]c1 306637854 572723433 /nfs/dbraw/zinc/72/34/33/572723433.db2.gz MMIQIBQGBIPCDO-VIFPVBQESA-N 2 2 163.224 0.624 10 30 ACEELP C=C[C@@H]([NH2+]C)[C@H]1C[N@H+]2CCCN1CC2 306664790 572723484 /nfs/dbraw/zinc/72/34/84/572723484.db2.gz SIOGRMVSUWTQRK-GHMZBOCLSA-N 2 2 195.310 0.150 10 30 ACEELP C=C[C@@H]([NH2+]C)[C@H]1C[N@@H+]2CCCN1CC2 306664790 572723485 /nfs/dbraw/zinc/72/34/85/572723485.db2.gz SIOGRMVSUWTQRK-GHMZBOCLSA-N 2 2 195.310 0.150 10 30 ACEELP C=CC[N@@H+](CCO)C[C@@H]1[NH2+]CC[C@H]1C 299898031 572727033 /nfs/dbraw/zinc/72/70/33/572727033.db2.gz VJCHLEWKTPLRBP-MNOVXSKESA-N 2 2 198.310 0.465 10 30 ACEELP C=CC[N@H+](CCO)C[C@@H]1[NH2+]CC[C@H]1C 299898031 572727038 /nfs/dbraw/zinc/72/70/38/572727038.db2.gz VJCHLEWKTPLRBP-MNOVXSKESA-N 2 2 198.310 0.465 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH+](C)C)[C@@H](C)C1 306686206 572727384 /nfs/dbraw/zinc/72/73/84/572727384.db2.gz FVYXHTDMUIHQQL-QWRGUYRKSA-N 2 2 180.295 0.892 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH+](C)C)[C@@H](C)C1 306686206 572727389 /nfs/dbraw/zinc/72/73/89/572727389.db2.gz FVYXHTDMUIHQQL-QWRGUYRKSA-N 2 2 180.295 0.892 10 30 ACEELP C=CC[N@@H+](CCO)C[C@H]1[NH2+]CC[C@H]1C 299898030 572727623 /nfs/dbraw/zinc/72/76/23/572727623.db2.gz VJCHLEWKTPLRBP-GHMZBOCLSA-N 2 2 198.310 0.465 10 30 ACEELP C=CC[N@H+](CCO)C[C@H]1[NH2+]CC[C@H]1C 299898030 572727625 /nfs/dbraw/zinc/72/76/25/572727625.db2.gz VJCHLEWKTPLRBP-GHMZBOCLSA-N 2 2 198.310 0.465 10 30 ACEELP C#CC[N@@H+]1CC[C@@H]([NH+](C)C)[C@@H](C)C1 306686207 572728155 /nfs/dbraw/zinc/72/81/55/572728155.db2.gz FVYXHTDMUIHQQL-WDEREUQCSA-N 2 2 180.295 0.892 10 30 ACEELP C#CC[N@H+]1CC[C@@H]([NH+](C)C)[C@@H](C)C1 306686207 572728158 /nfs/dbraw/zinc/72/81/58/572728158.db2.gz FVYXHTDMUIHQQL-WDEREUQCSA-N 2 2 180.295 0.892 10 30 ACEELP C#CC[N@@H+]1CC[C@@H]([NH+](C)C)[C@H](C)C1 306686204 572728248 /nfs/dbraw/zinc/72/82/48/572728248.db2.gz FVYXHTDMUIHQQL-GHMZBOCLSA-N 2 2 180.295 0.892 10 30 ACEELP C#CC[N@H+]1CC[C@@H]([NH+](C)C)[C@H](C)C1 306686204 572728252 /nfs/dbraw/zinc/72/82/52/572728252.db2.gz FVYXHTDMUIHQQL-GHMZBOCLSA-N 2 2 180.295 0.892 10 30 ACEELP C=C[C@H]([NH2+]C)[C@H]1C[N@H+]2CCCN1CC2 306664793 572729599 /nfs/dbraw/zinc/72/95/99/572729599.db2.gz SIOGRMVSUWTQRK-WDEREUQCSA-N 2 2 195.310 0.150 10 30 ACEELP C=C[C@H]([NH2+]C)[C@H]1C[N@@H+]2CCCN1CC2 306664793 572729602 /nfs/dbraw/zinc/72/96/02/572729602.db2.gz SIOGRMVSUWTQRK-WDEREUQCSA-N 2 2 195.310 0.150 10 30 ACEELP C[NH2+]C[C@@H]1CC[N@H+](CCC#N)C1 70800014 572744821 /nfs/dbraw/zinc/74/48/21/572744821.db2.gz MLELYTDLPWPBKV-VIFPVBQESA-N 2 2 167.256 0.441 10 30 ACEELP C[NH2+]C[C@@H]1CC[N@@H+](CCC#N)C1 70800014 572744824 /nfs/dbraw/zinc/74/48/24/572744824.db2.gz MLELYTDLPWPBKV-VIFPVBQESA-N 2 2 167.256 0.441 10 30 ACEELP C[NH+]1CC[C@@H](C[N@H+](C)CCC=O)C1 70822717 572746037 /nfs/dbraw/zinc/74/60/37/572746037.db2.gz CZCJEXVAGISULV-JTQLQIEISA-N 2 2 184.283 0.459 10 30 ACEELP C[NH+]1CC[C@@H](C[N@@H+](C)CCC=O)C1 70822717 572746040 /nfs/dbraw/zinc/74/60/40/572746040.db2.gz CZCJEXVAGISULV-JTQLQIEISA-N 2 2 184.283 0.459 10 30 ACEELP C[NH+](CCC=O)C[C@@H]1CC[N@H+](C)C1 70822717 572746041 /nfs/dbraw/zinc/74/60/41/572746041.db2.gz CZCJEXVAGISULV-JTQLQIEISA-N 2 2 184.283 0.459 10 30 ACEELP C[NH+](CCC=O)C[C@@H]1CC[N@@H+](C)C1 70822717 572746044 /nfs/dbraw/zinc/74/60/44/572746044.db2.gz CZCJEXVAGISULV-JTQLQIEISA-N 2 2 184.283 0.459 10 30 ACEELP C=C[C@@H](C)[N@@H+](C)C[C@@H](C)[NH3+] 306708901 572747151 /nfs/dbraw/zinc/74/71/51/572747151.db2.gz PKTYVDBYGIOODX-HTQZYQBOSA-N 2 2 142.246 0.840 10 30 ACEELP C=C[C@@H](C)[N@H+](C)C[C@@H](C)[NH3+] 306708901 572747154 /nfs/dbraw/zinc/74/71/54/572747154.db2.gz PKTYVDBYGIOODX-HTQZYQBOSA-N 2 2 142.246 0.840 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])CCS[C@H]1C 235337418 572750273 /nfs/dbraw/zinc/75/02/73/572750273.db2.gz WXWSWONJXIYFJV-IUCAKERBSA-N 2 2 184.308 0.432 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])CCOC1(C)C 306727396 572751905 /nfs/dbraw/zinc/75/19/05/572751905.db2.gz ATJGYBSRRYCGBX-JTQLQIEISA-N 2 2 182.267 0.106 10 30 ACEELP N#C[C@@H](C[NH2+]CCC[NH3+])C(F)(F)F 236203041 572752235 /nfs/dbraw/zinc/75/22/35/572752235.db2.gz HJRGNLKLSZZKAF-LURJTMIESA-N 2 2 195.188 0.627 10 30 ACEELP C#CCC[N@@H+](C)C[C@@H](C)[NH3+] 306706363 572756352 /nfs/dbraw/zinc/75/63/52/572756352.db2.gz JNEYVFNJMNJBCM-MRVPVSSYSA-N 2 2 140.230 0.289 10 30 ACEELP C#CCC[N@H+](C)C[C@@H](C)[NH3+] 306706363 572756355 /nfs/dbraw/zinc/75/63/55/572756355.db2.gz JNEYVFNJMNJBCM-MRVPVSSYSA-N 2 2 140.230 0.289 10 30 ACEELP C[N@H+](CCC#N)CCC(C)(C)[NH3+] 308116416 572759042 /nfs/dbraw/zinc/75/90/42/572759042.db2.gz MTAKVLKBDJXYAA-UHFFFAOYSA-N 2 2 169.272 0.959 10 30 ACEELP C[N@@H+](CCC#N)CCC(C)(C)[NH3+] 308116416 572759044 /nfs/dbraw/zinc/75/90/44/572759044.db2.gz MTAKVLKBDJXYAA-UHFFFAOYSA-N 2 2 169.272 0.959 10 30 ACEELP C/C=[NH+]\CC/[NH+]=C/C[C@H](C)O 307914775 572762184 /nfs/dbraw/zinc/76/21/84/572762184.db2.gz OXDAREHGHOYEEL-GCRJRFQLSA-N 2 2 156.229 0.919 10 30 ACEELP C#CCC[C@@H]([NH3+])C[NH+]1CCC1 307720952 572762684 /nfs/dbraw/zinc/76/26/84/572762684.db2.gz VEUKEFPXHFGWMO-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP C/C=[NH+]/CC/[NH+]=C\C[C@H](C)O 307914776 572763415 /nfs/dbraw/zinc/76/34/15/572763415.db2.gz OXDAREHGHOYEEL-WOBAUEIKSA-N 2 2 156.229 0.919 10 30 ACEELP C/C=[NH+]\CC/[NH+]=C\C[C@H](C)O 307914774 572764041 /nfs/dbraw/zinc/76/40/41/572764041.db2.gz OXDAREHGHOYEEL-BXVGHUNVSA-N 2 2 156.229 0.919 10 30 ACEELP C=C[C@@H](C)[N@@H+](C)C[C@H](C)[NH3+] 306708902 572765780 /nfs/dbraw/zinc/76/57/80/572765780.db2.gz PKTYVDBYGIOODX-JGVFFNPUSA-N 2 2 142.246 0.840 10 30 ACEELP C=C[C@@H](C)[N@H+](C)C[C@H](C)[NH3+] 306708902 572765784 /nfs/dbraw/zinc/76/57/84/572765784.db2.gz PKTYVDBYGIOODX-JGVFFNPUSA-N 2 2 142.246 0.840 10 30 ACEELP C=CCOCC[NH2+][C@@H]1CCC[NH2+]C1 308126205 572771135 /nfs/dbraw/zinc/77/11/35/572771135.db2.gz BBJWCXMJZTWPEL-SNVBAGLBSA-N 2 2 184.283 0.531 10 30 ACEELP C#CC[N@H+]1CCC[C@@H](C[NH+](C)C)C1 307710339 572771593 /nfs/dbraw/zinc/77/15/93/572771593.db2.gz PIZWKRLIVPCCFK-NSHDSACASA-N 2 2 180.295 0.893 10 30 ACEELP C#CC[N@@H+]1CCC[C@@H](C[NH+](C)C)C1 307710339 572771596 /nfs/dbraw/zinc/77/15/96/572771596.db2.gz PIZWKRLIVPCCFK-NSHDSACASA-N 2 2 180.295 0.893 10 30 ACEELP C=CCCn1c[nH+]cc1C[NH3+] 307741081 572772809 /nfs/dbraw/zinc/77/28/09/572772809.db2.gz PXPXOQCRXCAZOT-UHFFFAOYSA-N 2 2 151.213 0.918 10 30 ACEELP C=CC[NH2+][C@@H](C[NH3+])CC(=O)NC(C)C 85625983 572777719 /nfs/dbraw/zinc/77/77/19/572777719.db2.gz AKNYFOKFUYLMBJ-SECBINFHSA-N 2 2 199.298 0.004 10 30 ACEELP C=CC[NH2+][C@H](C[NH3+])CC(=O)NCCC 85625558 572778937 /nfs/dbraw/zinc/77/89/37/572778937.db2.gz GDTVZQAFGYPCJS-VIFPVBQESA-N 2 2 199.298 0.006 10 30 ACEELP C=CC[NH2+][C@H](C[NH3+])CC(=O)NC(C)C 85625979 572780751 /nfs/dbraw/zinc/78/07/51/572780751.db2.gz AKNYFOKFUYLMBJ-VIFPVBQESA-N 2 2 199.298 0.004 10 30 ACEELP CC#CC[N@H+](C)C1(C[NH3+])CCC1 306892702 572786597 /nfs/dbraw/zinc/78/65/97/572786597.db2.gz IUGTUYXVMRKCBQ-UHFFFAOYSA-N 2 2 166.268 0.823 10 30 ACEELP CC#CC[N@@H+](C)C1(C[NH3+])CCC1 306892702 572786611 /nfs/dbraw/zinc/78/66/11/572786611.db2.gz IUGTUYXVMRKCBQ-UHFFFAOYSA-N 2 2 166.268 0.823 10 30 ACEELP C=CCOCC[N@@H+]1CCC[NH2+]CC1 308131266 572787377 /nfs/dbraw/zinc/78/73/77/572787377.db2.gz DXSNUXFTIZBRKI-UHFFFAOYSA-N 2 2 184.283 0.484 10 30 ACEELP C=CCOCC[N@H+]1CCC[NH2+]CC1 308131266 572787383 /nfs/dbraw/zinc/78/73/83/572787383.db2.gz DXSNUXFTIZBRKI-UHFFFAOYSA-N 2 2 184.283 0.484 10 30 ACEELP C=C(C)[C@H](C[NH+]1CCC1)[NH2+]C 307722264 572787993 /nfs/dbraw/zinc/78/79/93/572787993.db2.gz YCDXHBIPQGOQBO-VIFPVBQESA-N 2 2 154.257 0.856 10 30 ACEELP C#C[C@H](C)[NH2+][C@@H](C)[C@@H]1CCC[NH2+]1 306847387 572789633 /nfs/dbraw/zinc/78/96/33/572789633.db2.gz JSDPTVKJKZZNKV-GUBZILKMSA-N 2 2 166.268 0.738 10 30 ACEELP C#C[C@H](C)[NH2+]CC(C)(C)[NH2+]C 307720919 572789854 /nfs/dbraw/zinc/78/98/54/572789854.db2.gz VDACFCRNYKVTML-QMMMGPOBSA-N 2 2 154.257 0.596 10 30 ACEELP CC(=O)C/C(C)=[NH+]\CCC[NH3+] 307769747 572790288 /nfs/dbraw/zinc/79/02/88/572790288.db2.gz FMTUPVHJAHLPAH-YFHOEESVSA-N 2 2 156.229 0.775 10 30 ACEELP C#C[C@H](C)[NH2+][C@H](C)[C@@H]1CCC[NH2+]1 306847386 572790683 /nfs/dbraw/zinc/79/06/83/572790683.db2.gz JSDPTVKJKZZNKV-AEJSXWLSSA-N 2 2 166.268 0.738 10 30 ACEELP C#CCC[N@H+](CCO)C[C@H]1CCC[NH2+]1 236510241 572792453 /nfs/dbraw/zinc/79/24/53/572792453.db2.gz GOCHKGYSXGNDAR-LLVKDONJSA-N 2 2 196.294 0.056 10 30 ACEELP C#CCC[N@@H+](CCO)C[C@H]1CCC[NH2+]1 236510241 572792447 /nfs/dbraw/zinc/79/24/47/572792447.db2.gz GOCHKGYSXGNDAR-LLVKDONJSA-N 2 2 196.294 0.056 10 30 ACEELP C=CCC[N@@H+](CCO)C[C@@H]1CCC[NH2+]1 236511215 572795204 /nfs/dbraw/zinc/79/52/04/572795204.db2.gz OJTSZZCQPRZCQN-NSHDSACASA-N 2 2 198.310 0.609 10 30 ACEELP C[NH+](C)CCC[N@@H+]1CCCC[C@@H]1C=O 125985778 572794236 /nfs/dbraw/zinc/79/42/36/572794236.db2.gz XBKSGJHMBFXWKA-LLVKDONJSA-N 2 2 198.310 0.992 10 30 ACEELP C[NH+](C)CCC[N@H+]1CCCC[C@@H]1C=O 125985778 572794243 /nfs/dbraw/zinc/79/42/43/572794243.db2.gz XBKSGJHMBFXWKA-LLVKDONJSA-N 2 2 198.310 0.992 10 30 ACEELP C[NH+](C)CCC[N@@H+]1CCC[C@@H](C=O)C1 125985531 572794353 /nfs/dbraw/zinc/79/43/53/572794353.db2.gz DNVYADRGPJCFJW-LLVKDONJSA-N 2 2 198.310 0.849 10 30 ACEELP C[NH+](C)CCC[N@H+]1CCC[C@@H](C=O)C1 125985531 572794356 /nfs/dbraw/zinc/79/43/56/572794356.db2.gz DNVYADRGPJCFJW-LLVKDONJSA-N 2 2 198.310 0.849 10 30 ACEELP C=CCC[N@H+](CCO)C[C@@H]1CCC[NH2+]1 236511215 572795208 /nfs/dbraw/zinc/79/52/08/572795208.db2.gz OJTSZZCQPRZCQN-NSHDSACASA-N 2 2 198.310 0.609 10 30 ACEELP C[NH+](C)CCC[N@@H+]1CCCC[C@H]1C=O 125986028 572795074 /nfs/dbraw/zinc/79/50/74/572795074.db2.gz XBKSGJHMBFXWKA-NSHDSACASA-N 2 2 198.310 0.992 10 30 ACEELP C[NH+](C)CCC[N@H+]1CCCC[C@H]1C=O 125986028 572795077 /nfs/dbraw/zinc/79/50/77/572795077.db2.gz XBKSGJHMBFXWKA-NSHDSACASA-N 2 2 198.310 0.992 10 30 ACEELP C[NH+](C)CCC[N@@H+]1CCC[C@H](C=O)C1 125985287 572795748 /nfs/dbraw/zinc/79/57/48/572795748.db2.gz DNVYADRGPJCFJW-NSHDSACASA-N 2 2 198.310 0.849 10 30 ACEELP C[NH+](C)CCC[N@H+]1CCC[C@H](C=O)C1 125985287 572795755 /nfs/dbraw/zinc/79/57/55/572795755.db2.gz DNVYADRGPJCFJW-NSHDSACASA-N 2 2 198.310 0.849 10 30 ACEELP C=CCC[N@@H+](CCO)C[C@H]1CCC[NH2+]1 236511228 572796337 /nfs/dbraw/zinc/79/63/37/572796337.db2.gz OJTSZZCQPRZCQN-LLVKDONJSA-N 2 2 198.310 0.609 10 30 ACEELP C=CCC[N@H+](CCO)C[C@H]1CCC[NH2+]1 236511228 572796340 /nfs/dbraw/zinc/79/63/40/572796340.db2.gz OJTSZZCQPRZCQN-LLVKDONJSA-N 2 2 198.310 0.609 10 30 ACEELP C=C(C)C[C@@H]([NH3+])C[NH+]1CCC1 307720466 572797238 /nfs/dbraw/zinc/79/72/38/572797238.db2.gz UFLUESJJKICWLV-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP CC#CC[NH2+]C1(C[NH3+])CSC1 306849861 572797902 /nfs/dbraw/zinc/79/79/02/572797902.db2.gz NUVRBXGYNFKQNZ-UHFFFAOYSA-N 2 2 170.281 0.044 10 30 ACEELP C#CC[N@@H+](CC)[C@]1(C)CC[NH2+]C1 307757202 572799036 /nfs/dbraw/zinc/79/90/36/572799036.db2.gz KHGJHWNSWWUGKO-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@H+](CC)[C@]1(C)CC[NH2+]C1 307757202 572799037 /nfs/dbraw/zinc/79/90/37/572799037.db2.gz KHGJHWNSWWUGKO-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CCC[C@@H](C[NH+](C)C)[NH2+]CC 85799701 572804367 /nfs/dbraw/zinc/80/43/67/572804367.db2.gz ISZCXRSKMBVNRD-JTQLQIEISA-N 2 2 168.284 0.940 10 30 ACEELP C#CCC[C@H](C[NH+](C)C)[NH2+]CC 85799704 572807040 /nfs/dbraw/zinc/80/70/40/572807040.db2.gz ISZCXRSKMBVNRD-SNVBAGLBSA-N 2 2 168.284 0.940 10 30 ACEELP C#CC[C@@H](C[NH+](C)C)[NH2+]CC 85799809 572807421 /nfs/dbraw/zinc/80/74/21/572807421.db2.gz XSZFWEHTMSPRFB-VIFPVBQESA-N 2 2 154.257 0.549 10 30 ACEELP C#CC[C@@H](C[NH+](C)C)[NH2+]CCC 85800107 572807573 /nfs/dbraw/zinc/80/75/73/572807573.db2.gz LDWKMNXESQZRFN-JTQLQIEISA-N 2 2 168.284 0.940 10 30 ACEELP C#C[C@H](C)[N@H+](C)CCn1cc[nH+]c1 308138675 572808437 /nfs/dbraw/zinc/80/84/37/572808437.db2.gz HAHHWQSMJLTFCI-JTQLQIEISA-N 2 2 177.251 0.837 10 30 ACEELP C#C[C@@H](C)[N@H+](C)CCn1cc[nH+]c1 308138676 572809740 /nfs/dbraw/zinc/80/97/40/572809740.db2.gz HAHHWQSMJLTFCI-SNVBAGLBSA-N 2 2 177.251 0.837 10 30 ACEELP C#CC[N@@H+](CC)C[C@@H]([NH3+])CC(F)F 308137219 572810493 /nfs/dbraw/zinc/81/04/93/572810493.db2.gz IWIWOUIAMLQGHU-QMMMGPOBSA-N 2 2 190.237 0.924 10 30 ACEELP C#CC[N@H+](CC)C[C@@H]([NH3+])CC(F)F 308137219 572810497 /nfs/dbraw/zinc/81/04/97/572810497.db2.gz IWIWOUIAMLQGHU-QMMMGPOBSA-N 2 2 190.237 0.924 10 30 ACEELP C#CC[N@@H+](CC)C[C@H]([NH3+])CC(F)F 308137218 572810709 /nfs/dbraw/zinc/81/07/09/572810709.db2.gz IWIWOUIAMLQGHU-MRVPVSSYSA-N 2 2 190.237 0.924 10 30 ACEELP C#CC[N@H+](CC)C[C@H]([NH3+])CC(F)F 308137218 572810711 /nfs/dbraw/zinc/81/07/11/572810711.db2.gz IWIWOUIAMLQGHU-MRVPVSSYSA-N 2 2 190.237 0.924 10 30 ACEELP CC#CC[C@@H](C[NH+](C)C)[NH2+]CC 85799571 572816201 /nfs/dbraw/zinc/81/62/01/572816201.db2.gz GOKSDJYFAMJBQA-JTQLQIEISA-N 2 2 168.284 0.940 10 30 ACEELP C=CCC[C@@H]([NH3+])[C@H]1C[N@@H+](C)CCO1 85796582 572816929 /nfs/dbraw/zinc/81/69/29/572816929.db2.gz LVNZTCDSIFRCQK-NXEZZACHSA-N 2 2 184.283 0.611 10 30 ACEELP CC#CC[C@H](C[NH+](C)C)[NH2+]CC 85799573 572816852 /nfs/dbraw/zinc/81/68/52/572816852.db2.gz GOKSDJYFAMJBQA-SNVBAGLBSA-N 2 2 168.284 0.940 10 30 ACEELP C=CCC[C@@H]([NH3+])[C@H]1C[N@H+](C)CCO1 85796582 572816926 /nfs/dbraw/zinc/81/69/26/572816926.db2.gz LVNZTCDSIFRCQK-NXEZZACHSA-N 2 2 184.283 0.611 10 30 ACEELP C#CCC[N@@H+]1C[C@H]2[NH2+]CCC[C@@H]2C1 221937967 572827513 /nfs/dbraw/zinc/82/75/13/572827513.db2.gz CKDNTYGSEDRVSA-GHMZBOCLSA-N 2 2 178.279 0.694 10 30 ACEELP C#CCC[NH2+][C@@H]1CCC[NH2+][C@@H]1C 306906138 572825616 /nfs/dbraw/zinc/82/56/16/572825616.db2.gz MBJQNGNTVWUXJF-NXEZZACHSA-N 2 2 166.268 0.740 10 30 ACEELP C=C(C[NH2+]C1CC1)C[N@H+]1CC[C@@H](O)C1 231614901 572826853 /nfs/dbraw/zinc/82/68/53/572826853.db2.gz DBCCITMVQJAERO-LLVKDONJSA-N 2 2 196.294 0.361 10 30 ACEELP N#CCCC[N@@H+]1CCC[C@@H]2C[NH2+]C[C@H]21 299892530 572826385 /nfs/dbraw/zinc/82/63/85/572826385.db2.gz AETJPHPDRBCRBR-GHMZBOCLSA-N 2 2 193.294 0.974 10 30 ACEELP N#CCCC[N@H+]1CCC[C@@H]2C[NH2+]C[C@H]21 299892530 572826390 /nfs/dbraw/zinc/82/63/90/572826390.db2.gz AETJPHPDRBCRBR-GHMZBOCLSA-N 2 2 193.294 0.974 10 30 ACEELP C#CC[NH2+][C@@]1(C[NH3+])COC(C)(C)C1 306989839 572826611 /nfs/dbraw/zinc/82/66/11/572826611.db2.gz SNNGSSVJZHTEIW-JTQLQIEISA-N 2 2 182.267 0.106 10 30 ACEELP C=C(C[NH2+]C1CC1)C[N@@H+]1CC[C@@H](O)C1 231614901 572826856 /nfs/dbraw/zinc/82/68/56/572826856.db2.gz DBCCITMVQJAERO-LLVKDONJSA-N 2 2 196.294 0.361 10 30 ACEELP C#CCC[N@@H+]1C[C@H]2CCC[NH2+][C@H]2C1 299892692 572827055 /nfs/dbraw/zinc/82/70/55/572827055.db2.gz CKDNTYGSEDRVSA-MNOVXSKESA-N 2 2 178.279 0.694 10 30 ACEELP C#CCC[N@H+]1C[C@H]2CCC[NH2+][C@H]2C1 299892692 572827057 /nfs/dbraw/zinc/82/70/57/572827057.db2.gz CKDNTYGSEDRVSA-MNOVXSKESA-N 2 2 178.279 0.694 10 30 ACEELP N#CCCC[N@@H+]1CCC[C@H]2C[NH2+]C[C@H]21 299892531 572827366 /nfs/dbraw/zinc/82/73/66/572827366.db2.gz AETJPHPDRBCRBR-WDEREUQCSA-N 2 2 193.294 0.974 10 30 ACEELP N#CCCC[N@H+]1CCC[C@H]2C[NH2+]C[C@H]21 299892531 572827369 /nfs/dbraw/zinc/82/73/69/572827369.db2.gz AETJPHPDRBCRBR-WDEREUQCSA-N 2 2 193.294 0.974 10 30 ACEELP C#CCC[N@H+]1C[C@H]2[NH2+]CCC[C@@H]2C1 221937967 572827509 /nfs/dbraw/zinc/82/75/09/572827509.db2.gz CKDNTYGSEDRVSA-GHMZBOCLSA-N 2 2 178.279 0.694 10 30 ACEELP C#CCC[N@@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 299892693 572829001 /nfs/dbraw/zinc/82/90/01/572829001.db2.gz CKDNTYGSEDRVSA-QWRGUYRKSA-N 2 2 178.279 0.694 10 30 ACEELP C#CCC[N@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 299892693 572829005 /nfs/dbraw/zinc/82/90/05/572829005.db2.gz CKDNTYGSEDRVSA-QWRGUYRKSA-N 2 2 178.279 0.694 10 30 ACEELP C#CC[NH2+][C@]1(C[NH3+])COC(C)(C)C1 306989840 572829174 /nfs/dbraw/zinc/82/91/74/572829174.db2.gz SNNGSSVJZHTEIW-SNVBAGLBSA-N 2 2 182.267 0.106 10 30 ACEELP C=CC[N@@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 299893114 572830900 /nfs/dbraw/zinc/83/09/00/572830900.db2.gz IBNAQQQJBQISRO-UWVGGRQHSA-N 2 2 166.268 0.856 10 30 ACEELP C=CC[N@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 299893114 572830909 /nfs/dbraw/zinc/83/09/09/572830909.db2.gz IBNAQQQJBQISRO-UWVGGRQHSA-N 2 2 166.268 0.856 10 30 ACEELP C#CCC[N@@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 221937907 572831982 /nfs/dbraw/zinc/83/19/82/572831982.db2.gz CKDNTYGSEDRVSA-WDEREUQCSA-N 2 2 178.279 0.694 10 30 ACEELP C#CCC[N@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 221937907 572831985 /nfs/dbraw/zinc/83/19/85/572831985.db2.gz CKDNTYGSEDRVSA-WDEREUQCSA-N 2 2 178.279 0.694 10 30 ACEELP C=CC[N@@H+]1C[C@H]2CCC[NH2+][C@H]2C1 299893115 572832512 /nfs/dbraw/zinc/83/25/12/572832512.db2.gz IBNAQQQJBQISRO-ZJUUUORDSA-N 2 2 166.268 0.856 10 30 ACEELP C=CC[N@H+]1C[C@H]2CCC[NH2+][C@H]2C1 299893115 572832515 /nfs/dbraw/zinc/83/25/15/572832515.db2.gz IBNAQQQJBQISRO-ZJUUUORDSA-N 2 2 166.268 0.856 10 30 ACEELP C#CCC[NH2+][C@@H]1CCC[NH2+][C@H]1C 306906140 572839274 /nfs/dbraw/zinc/83/92/74/572839274.db2.gz MBJQNGNTVWUXJF-VHSXEESVSA-N 2 2 166.268 0.740 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@H]2CCC[NH2+][C@H]2C1 299894124 572841253 /nfs/dbraw/zinc/84/12/53/572841253.db2.gz STXXEHITDOOBAF-AXFHLTTASA-N 2 2 178.279 0.692 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@H]2CCC[NH2+][C@H]2C1 299894124 572841256 /nfs/dbraw/zinc/84/12/56/572841256.db2.gz STXXEHITDOOBAF-AXFHLTTASA-N 2 2 178.279 0.692 10 30 ACEELP C#C[C@@H](C)[NH2+]C1(C[NH3+])CSC1 306986648 572842887 /nfs/dbraw/zinc/84/28/87/572842887.db2.gz PFUGSHSSJHHNSV-SSDOTTSWSA-N 2 2 170.281 0.042 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@H]2[NH2+]CCC[C@@H]2C1 299894126 572843901 /nfs/dbraw/zinc/84/39/01/572843901.db2.gz STXXEHITDOOBAF-HBNTYKKESA-N 2 2 178.279 0.692 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@H]2[NH2+]CCC[C@@H]2C1 299894126 572843906 /nfs/dbraw/zinc/84/39/06/572843906.db2.gz STXXEHITDOOBAF-HBNTYKKESA-N 2 2 178.279 0.692 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 299894125 572844176 /nfs/dbraw/zinc/84/41/76/572844176.db2.gz STXXEHITDOOBAF-DCAQKATOSA-N 2 2 178.279 0.692 10 30 ACEELP C=CCOCC[NH2+][C@@H]1CC[N@@H+](C)C1 308145559 572852686 /nfs/dbraw/zinc/85/26/86/572852686.db2.gz NUYZIPUITLTBOP-SNVBAGLBSA-N 2 2 184.283 0.483 10 30 ACEELP C=CCOCC[NH2+][C@@H]1CC[N@H+](C)C1 308145559 572852689 /nfs/dbraw/zinc/85/26/89/572852689.db2.gz NUYZIPUITLTBOP-SNVBAGLBSA-N 2 2 184.283 0.483 10 30 ACEELP C=C(C[NH3+])C[N@H+]1CCO[C@@H](C)[C@H]1C 306968953 572853703 /nfs/dbraw/zinc/85/37/03/572853703.db2.gz IAZNHPFSXQEXAA-ZJUUUORDSA-N 2 2 184.283 0.611 10 30 ACEELP C=C(C[NH3+])C[N@@H+]1CCO[C@@H](C)[C@H]1C 306968953 572853704 /nfs/dbraw/zinc/85/37/04/572853704.db2.gz IAZNHPFSXQEXAA-ZJUUUORDSA-N 2 2 184.283 0.611 10 30 ACEELP C=CCOCC[NH2+][C@H]1CC[N@@H+](C)C1 308145558 572854227 /nfs/dbraw/zinc/85/42/27/572854227.db2.gz NUYZIPUITLTBOP-JTQLQIEISA-N 2 2 184.283 0.483 10 30 ACEELP C=CCOCC[NH2+][C@H]1CC[N@H+](C)C1 308145558 572854228 /nfs/dbraw/zinc/85/42/28/572854228.db2.gz NUYZIPUITLTBOP-JTQLQIEISA-N 2 2 184.283 0.483 10 30 ACEELP C=CCC[N@@H+](C)[C@H](C[NH3+])COC 307962720 572857955 /nfs/dbraw/zinc/85/79/55/572857955.db2.gz NLHZZNRTFVFVHS-SECBINFHSA-N 2 2 172.272 0.468 10 30 ACEELP C=CCC[N@H+](C)[C@H](C[NH3+])COC 307962720 572857956 /nfs/dbraw/zinc/85/79/56/572857956.db2.gz NLHZZNRTFVFVHS-SECBINFHSA-N 2 2 172.272 0.468 10 30 ACEELP C=CCC[N@@H+](C)[C@@H](C[NH3+])COC 307962721 572858259 /nfs/dbraw/zinc/85/82/59/572858259.db2.gz NLHZZNRTFVFVHS-VIFPVBQESA-N 2 2 172.272 0.468 10 30 ACEELP C=CCC[N@H+](C)[C@@H](C[NH3+])COC 307962721 572858260 /nfs/dbraw/zinc/85/82/60/572858260.db2.gz NLHZZNRTFVFVHS-VIFPVBQESA-N 2 2 172.272 0.468 10 30 ACEELP C#CCC[NH2+][C@H]1CCC[NH2+][C@@H]1C 306906141 572860156 /nfs/dbraw/zinc/86/01/56/572860156.db2.gz MBJQNGNTVWUXJF-ZJUUUORDSA-N 2 2 166.268 0.740 10 30 ACEELP C=CC[NH2+]C1(C[NH3+])CSC1 306945153 572863735 /nfs/dbraw/zinc/86/37/35/572863735.db2.gz ZPYFMRXMFCLZLJ-UHFFFAOYSA-N 2 2 158.270 0.206 10 30 ACEELP C#CCC[N@@H+](C)[C@@H](C)C[NH3+] 307037389 572869018 /nfs/dbraw/zinc/86/90/18/572869018.db2.gz GEOHJJPEPXPCHE-QMMMGPOBSA-N 2 2 140.230 0.289 10 30 ACEELP C#CCC[N@H+](C)[C@@H](C)C[NH3+] 307037389 572869020 /nfs/dbraw/zinc/86/90/20/572869020.db2.gz GEOHJJPEPXPCHE-QMMMGPOBSA-N 2 2 140.230 0.289 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@@H]1CCC[C@H]1OC 86140028 572872149 /nfs/dbraw/zinc/87/21/49/572872149.db2.gz UNFCRQXRJQNUJT-GHMZBOCLSA-N 2 2 198.310 0.919 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@H]1CCOC1 86140041 572872243 /nfs/dbraw/zinc/87/22/43/572872243.db2.gz JPALMXGOXNHDBW-SNVBAGLBSA-N 2 2 184.283 0.388 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@@H]1CCC[C@@H]1OC 86140029 572872256 /nfs/dbraw/zinc/87/22/56/572872256.db2.gz UNFCRQXRJQNUJT-MNOVXSKESA-N 2 2 198.310 0.919 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@@H]1C[C@@H]1C 86140036 572874155 /nfs/dbraw/zinc/87/41/55/572874155.db2.gz HJYLCCLVRUJIAA-DTWKUNHWSA-N 2 2 154.257 0.760 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@@H]1C[C@H]1C 86140035 572873117 /nfs/dbraw/zinc/87/31/17/572873117.db2.gz HJYLCCLVRUJIAA-RKDXNWHRSA-N 2 2 154.257 0.760 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@H]1CCC[C@@H]1OC 86140027 572873580 /nfs/dbraw/zinc/87/35/80/572873580.db2.gz UNFCRQXRJQNUJT-QWRGUYRKSA-N 2 2 198.310 0.919 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@H]1C[C@@H]1C 86140034 572873622 /nfs/dbraw/zinc/87/36/22/572873622.db2.gz HJYLCCLVRUJIAA-IUCAKERBSA-N 2 2 154.257 0.760 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@@H]1CCCO1 86139993 572873717 /nfs/dbraw/zinc/87/37/17/572873717.db2.gz GFPIBADVURIHQO-JTQLQIEISA-N 2 2 184.283 0.531 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@H]1CCCCO1 86140010 572873853 /nfs/dbraw/zinc/87/38/53/572873853.db2.gz OTYXFTSLFVOAQV-LLVKDONJSA-N 2 2 198.310 0.921 10 30 ACEELP C=CC[NH2+]CC[NH2+]C1CCC1 86140032 572873957 /nfs/dbraw/zinc/87/39/57/572873957.db2.gz PMLUPAUFTUSSFY-UHFFFAOYSA-N 2 2 154.257 0.904 10 30 ACEELP C=CC[NH2+]CC[NH2+][C@H]1C[C@H]1C 86140033 572874049 /nfs/dbraw/zinc/87/40/49/572874049.db2.gz HJYLCCLVRUJIAA-BDAKNGLRSA-N 2 2 154.257 0.760 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@@H]1CCOC1 86140040 572874681 /nfs/dbraw/zinc/87/46/81/572874681.db2.gz JPALMXGOXNHDBW-JTQLQIEISA-N 2 2 184.283 0.388 10 30 ACEELP C=CC[NH2+]CC[NH2+]CC1CC1 86139990 572874969 /nfs/dbraw/zinc/87/49/69/572874969.db2.gz DNRPKVBMWRZTHA-UHFFFAOYSA-N 2 2 154.257 0.762 10 30 ACEELP C=CC[NH2+]CC[NH2+]CC[C@@H]1CCCO1 86140012 572875082 /nfs/dbraw/zinc/87/50/82/572875082.db2.gz QIGTXDSCWAVUQP-NSHDSACASA-N 2 2 198.310 0.921 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@H]1CCCO1 86139994 572875188 /nfs/dbraw/zinc/87/51/88/572875188.db2.gz GFPIBADVURIHQO-SNVBAGLBSA-N 2 2 184.283 0.531 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@@H]1CCCCO1 86140009 572875232 /nfs/dbraw/zinc/87/52/32/572875232.db2.gz OTYXFTSLFVOAQV-NSHDSACASA-N 2 2 198.310 0.921 10 30 ACEELP C=CC[NH2+]CC[NH2+]CC[C@H]1CCCO1 86140013 572875251 /nfs/dbraw/zinc/87/52/51/572875251.db2.gz QIGTXDSCWAVUQP-LLVKDONJSA-N 2 2 198.310 0.921 10 30 ACEELP C=CC[N@H+]1C[C@H](C)O[C@@H](C[NH3+])C1 71496539 572884380 /nfs/dbraw/zinc/88/43/80/572884380.db2.gz JLEPFIFIHFOPFB-IUCAKERBSA-N 2 2 170.256 0.220 10 30 ACEELP C=CC[N@@H+]1C[C@H](C)O[C@@H](C[NH3+])C1 71496539 572884382 /nfs/dbraw/zinc/88/43/82/572884382.db2.gz JLEPFIFIHFOPFB-IUCAKERBSA-N 2 2 170.256 0.220 10 30 ACEELP N#Cc1cc(C[NH2+]CC[NH3+])ccc1F 236263813 572884533 /nfs/dbraw/zinc/88/45/33/572884533.db2.gz LTQFACODMODICG-UHFFFAOYSA-N 2 2 193.225 0.746 10 30 ACEELP C=CC[N@@H+](C)[C@H](C)C[NH2+]CCOC 714583972 572885148 /nfs/dbraw/zinc/88/51/48/572885148.db2.gz ONGMRAJKTTXJNF-SNVBAGLBSA-N 2 2 186.299 0.729 10 30 ACEELP C=CC[N@H+](C)[C@H](C)C[NH2+]CCOC 714583972 572885153 /nfs/dbraw/zinc/88/51/53/572885153.db2.gz ONGMRAJKTTXJNF-SNVBAGLBSA-N 2 2 186.299 0.729 10 30 ACEELP C=CC[N@@H+](C)[C@@H](C)C[NH2+]CCOC 714583971 572885451 /nfs/dbraw/zinc/88/54/51/572885451.db2.gz ONGMRAJKTTXJNF-JTQLQIEISA-N 2 2 186.299 0.729 10 30 ACEELP C=CC[N@H+](C)[C@@H](C)C[NH2+]CCOC 714583971 572885452 /nfs/dbraw/zinc/88/54/52/572885452.db2.gz ONGMRAJKTTXJNF-JTQLQIEISA-N 2 2 186.299 0.729 10 30 ACEELP C=CCO[C@H](C)C[N@@H+]1CC[C@@H]([NH3+])C1 308167796 572885728 /nfs/dbraw/zinc/88/57/28/572885728.db2.gz BKUHPSUQAZHIQF-NXEZZACHSA-N 2 2 184.283 0.611 10 30 ACEELP C=CCO[C@H](C)C[N@H+]1CC[C@@H]([NH3+])C1 308167796 572885732 /nfs/dbraw/zinc/88/57/32/572885732.db2.gz BKUHPSUQAZHIQF-NXEZZACHSA-N 2 2 184.283 0.611 10 30 ACEELP C#C[C@@H](C)[N@@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 221956602 572886444 /nfs/dbraw/zinc/88/64/44/572886444.db2.gz STXXEHITDOOBAF-OUAUKWLOSA-N 2 2 178.279 0.692 10 30 ACEELP C#C[C@@H](C)[N@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 221956602 572886449 /nfs/dbraw/zinc/88/64/49/572886449.db2.gz STXXEHITDOOBAF-OUAUKWLOSA-N 2 2 178.279 0.692 10 30 ACEELP C=CC[N@H+]1C[C@H]2[NH2+]CCC[C@@H]2C1 221944225 572886943 /nfs/dbraw/zinc/88/69/43/572886943.db2.gz IBNAQQQJBQISRO-NXEZZACHSA-N 2 2 166.268 0.856 10 30 ACEELP C=CC[N@@H+]1C[C@H]2[NH2+]CCC[C@@H]2C1 221944225 572886946 /nfs/dbraw/zinc/88/69/46/572886946.db2.gz IBNAQQQJBQISRO-NXEZZACHSA-N 2 2 166.268 0.856 10 30 ACEELP C#CC[N@@H+]1CCC2(C[NH+](C)C2)C1 307008612 572887640 /nfs/dbraw/zinc/88/76/40/572887640.db2.gz HQHFHXAUWACVPP-UHFFFAOYSA-N 2 2 164.252 0.257 10 30 ACEELP C#CC[NH2+][C@@]1(C[NH3+])CCS[C@H]1C 235392741 572889523 /nfs/dbraw/zinc/88/95/23/572889523.db2.gz WXWSWONJXIYFJV-DTWKUNHWSA-N 2 2 184.308 0.432 10 30 ACEELP C=CCO[C@H](C)C[NH2+][C@H]1CC[NH2+]C1 308171424 572891787 /nfs/dbraw/zinc/89/17/87/572891787.db2.gz CNSMUHAEXYQYEW-ZJUUUORDSA-N 2 2 184.283 0.529 10 30 ACEELP C=CC[N@@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 221944177 572892665 /nfs/dbraw/zinc/89/26/65/572892665.db2.gz IBNAQQQJBQISRO-VHSXEESVSA-N 2 2 166.268 0.856 10 30 ACEELP C=CC[N@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 221944177 572892668 /nfs/dbraw/zinc/89/26/68/572892668.db2.gz IBNAQQQJBQISRO-VHSXEESVSA-N 2 2 166.268 0.856 10 30 ACEELP C=CCO[C@@H](C)C[NH2+][C@@H]1CC[NH2+]C1 308171423 572893040 /nfs/dbraw/zinc/89/30/40/572893040.db2.gz CNSMUHAEXYQYEW-VHSXEESVSA-N 2 2 184.283 0.529 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 221956663 572893666 /nfs/dbraw/zinc/89/36/66/572893666.db2.gz STXXEHITDOOBAF-GARJFASQSA-N 2 2 178.279 0.692 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 221956663 572893670 /nfs/dbraw/zinc/89/36/70/572893670.db2.gz STXXEHITDOOBAF-GARJFASQSA-N 2 2 178.279 0.692 10 30 ACEELP C#CC[NH2+]CC[NH2+]CCC(F)F 308176224 572898466 /nfs/dbraw/zinc/89/84/66/572898466.db2.gz ZJLVPPLOUJIUCQ-UHFFFAOYSA-N 2 2 176.210 0.454 10 30 ACEELP C=C(C[NH2+]C)C[N@@H+]1C[C@@H](C)OC[C@H]1C 299966980 572907122 /nfs/dbraw/zinc/90/71/22/572907122.db2.gz HTLQDLVCGIFFRT-GHMZBOCLSA-N 2 2 198.310 0.871 10 30 ACEELP C=C(C[NH2+]C)C[N@H+]1C[C@@H](C)OC[C@H]1C 299966980 572907124 /nfs/dbraw/zinc/90/71/24/572907124.db2.gz HTLQDLVCGIFFRT-GHMZBOCLSA-N 2 2 198.310 0.871 10 30 ACEELP C=C(C[NH2+]C)C[N@@H+]1C[C@H](C)OC[C@H]1C 299966982 572907649 /nfs/dbraw/zinc/90/76/49/572907649.db2.gz HTLQDLVCGIFFRT-MNOVXSKESA-N 2 2 198.310 0.871 10 30 ACEELP C=C(C[NH2+]C)C[N@H+]1C[C@H](C)OC[C@H]1C 299966982 572907651 /nfs/dbraw/zinc/90/76/51/572907651.db2.gz HTLQDLVCGIFFRT-MNOVXSKESA-N 2 2 198.310 0.871 10 30 ACEELP C#C[C@@H](C)[N@H+](C)C[C@@H]1CCC[NH2+]1 235415318 572921098 /nfs/dbraw/zinc/92/10/98/572921098.db2.gz FCYUBEXCOQRVCK-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@@H](C)[N@@H+](C)C[C@@H]1CCC[NH2+]1 235415318 572921101 /nfs/dbraw/zinc/92/11/01/572921101.db2.gz FCYUBEXCOQRVCK-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C=CC[NH2+]CC#CC[NH+]1CCOCC1 238072209 572921913 /nfs/dbraw/zinc/92/19/13/572921913.db2.gz CLEDZCBIJFHTTE-UHFFFAOYSA-N 2 2 194.278 0.098 10 30 ACEELP C#CC[NH2+][C@H](C[NH3+])[C@@H]1CCCSC1 308195225 572939038 /nfs/dbraw/zinc/93/90/38/572939038.db2.gz QNGUFLSZXYZURP-NXEZZACHSA-N 2 2 198.335 0.680 10 30 ACEELP C#CC[NH2+][C@@H](C[NH3+])[C@H]1CCCSC1 308195226 572939240 /nfs/dbraw/zinc/93/92/40/572939240.db2.gz QNGUFLSZXYZURP-UWVGGRQHSA-N 2 2 198.335 0.680 10 30 ACEELP CC#CC[NH2+][C@H](C[NH3+])CC(C)(C)OC 234583311 572944014 /nfs/dbraw/zinc/94/40/14/572944014.db2.gz ZJMVMXKACPABDM-JTQLQIEISA-N 2 2 198.310 0.742 10 30 ACEELP N/C(CCC[NH2+]Cc1ccon1)=[NH+]/O 88053730 572947467 /nfs/dbraw/zinc/94/74/67/572947467.db2.gz UKISSLORMOQAHR-UHFFFAOYSA-N 2 2 198.226 0.291 10 30 ACEELP CC(C)=CCON=C(C[NH3+])C[NH3+] 238153032 572955952 /nfs/dbraw/zinc/95/59/52/572955952.db2.gz VUFRJMOCEWYCHI-UHFFFAOYSA-N 2 2 171.244 0.243 10 30 ACEELP C[C@H](CC#N)[NH2+]CCC[NH3+] 51355913 572964902 /nfs/dbraw/zinc/96/49/02/572964902.db2.gz VCWDOCXSDNMHIY-SSDOTTSWSA-N 2 2 141.218 0.227 10 30 ACEELP C#CC[NH2+]C1CC[NH+](C[C@H](C)O)CC1 308473016 573004321 /nfs/dbraw/zinc/00/43/21/573004321.db2.gz AEPGJMPWOPPZCU-JTQLQIEISA-N 2 2 196.294 0.054 10 30 ACEELP CC(C)[C@@H]1[C@@H]([NH3+])[C@H](CC#N)C[N@@H+]1C 259596102 573017699 /nfs/dbraw/zinc/01/76/99/573017699.db2.gz FAOMOOSABQWFMK-KXUCPTDWSA-N 2 2 181.283 0.814 10 30 ACEELP CC(C)[C@@H]1[C@H]([NH3+])[C@@H](CC#N)C[N@@H+]1C 259596099 573018732 /nfs/dbraw/zinc/01/87/32/573018732.db2.gz FAOMOOSABQWFMK-IVZWLZJFSA-N 2 2 181.283 0.814 10 30 ACEELP CC(C)[C@@H]1[C@H]([NH3+])[C@@H](CC#N)C[N@H+]1C 259596099 573018739 /nfs/dbraw/zinc/01/87/39/573018739.db2.gz FAOMOOSABQWFMK-IVZWLZJFSA-N 2 2 181.283 0.814 10 30 ACEELP CC(C)[C@@H]1[C@@H]([NH3+])[C@@H](CC#N)C[N@@H+]1C 259596105 573020623 /nfs/dbraw/zinc/02/06/23/573020623.db2.gz FAOMOOSABQWFMK-LPEHRKFASA-N 2 2 181.283 0.814 10 30 ACEELP CC(C)[C@@H]1[C@@H]([NH3+])[C@@H](CC#N)C[N@H+]1C 259596105 573020629 /nfs/dbraw/zinc/02/06/29/573020629.db2.gz FAOMOOSABQWFMK-LPEHRKFASA-N 2 2 181.283 0.814 10 30 ACEELP C#C[C@H](C)[NH2+][C@H](C[NH3+])C1(SC)CC1 308194364 573024412 /nfs/dbraw/zinc/02/44/12/573024412.db2.gz PSGHVBDCNRXSBU-DTWKUNHWSA-N 2 2 198.335 0.821 10 30 ACEELP C=CCOCC[NH2+]C[C@H]1CCC[NH2+]1 308186339 573032821 /nfs/dbraw/zinc/03/28/21/573032821.db2.gz KAWUVUVPNXDNBJ-SNVBAGLBSA-N 2 2 184.283 0.531 10 30 ACEELP C#CC[NH2+][C@@H](C[NH3+])[C@@H]1CCCSC1 308195228 573033745 /nfs/dbraw/zinc/03/37/45/573033745.db2.gz QNGUFLSZXYZURP-ZJUUUORDSA-N 2 2 198.335 0.680 10 30 ACEELP C#CC(C)(C)[N@H+](CC)CC[NH3+] 238249319 573034456 /nfs/dbraw/zinc/03/44/56/573034456.db2.gz CJZVPLSGMCDXHR-UHFFFAOYSA-N 2 2 154.257 0.679 10 30 ACEELP C#CC(C)(C)[N@@H+](CC)CC[NH3+] 238249319 573034462 /nfs/dbraw/zinc/03/44/62/573034462.db2.gz CJZVPLSGMCDXHR-UHFFFAOYSA-N 2 2 154.257 0.679 10 30 ACEELP CC(=O)C/C(C)=[NH+]/CC[NH3+] 104587915 573039908 /nfs/dbraw/zinc/03/99/08/573039908.db2.gz PXCJXKUIOPLBAA-RMKNXTFCSA-N 2 2 142.202 0.385 10 30 ACEELP C[N@@H+]1CC[C@H]([NH3+])[C@H](C#N)CC1 257933678 573040071 /nfs/dbraw/zinc/04/00/71/573040071.db2.gz AZSXIOJCFGUESL-YUMQZZPRSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@H]([NH3+])[C@H](C#N)CC1 257933678 573040078 /nfs/dbraw/zinc/04/00/78/573040078.db2.gz AZSXIOJCFGUESL-YUMQZZPRSA-N 2 2 153.229 0.179 10 30 ACEELP C=C(Cl)C[NH2+][C@H](C)C[NH3+] 235449583 573040940 /nfs/dbraw/zinc/04/09/40/573040940.db2.gz RDNDPUUMKDJOGJ-ZCFIWIBFSA-N 2 2 148.637 0.676 10 30 ACEELP C[C@H](C[NH3+])[NH2+]CC(C)(C)C#N 235449416 573041462 /nfs/dbraw/zinc/04/14/62/573041462.db2.gz CFDBTHPWUZDAFM-SSDOTTSWSA-N 2 2 155.245 0.473 10 30 ACEELP C[N@H+]1CC[C@H](C#N)[C@H]([NH3+])CC1 257933615 573043365 /nfs/dbraw/zinc/04/33/65/573043365.db2.gz AZSXIOJCFGUESL-HTQZYQBOSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@@H+]1CC[C@H](C#N)[C@H]([NH3+])CC1 257933615 573043371 /nfs/dbraw/zinc/04/33/71/573043371.db2.gz AZSXIOJCFGUESL-HTQZYQBOSA-N 2 2 153.229 0.179 10 30 ACEELP [NH3+]CC/[NH+]=C/c1ccc[nH]1 104590881 573045943 /nfs/dbraw/zinc/04/59/43/573045943.db2.gz OEFUYTVCUBVHMD-RMKNXTFCSA-N 2 2 137.186 0.392 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@H]1C[C@H]1C1CC1 717083406 573051020 /nfs/dbraw/zinc/05/10/20/573051020.db2.gz YAOZCFMVUSPDGJ-WDEREUQCSA-N 2 2 178.279 0.597 10 30 ACEELP C=CC[N@H+]1C[C@H]2C[C@@]2([NH3+])C1 104595449 573052071 /nfs/dbraw/zinc/05/20/71/573052071.db2.gz RDSUTGUDNMMSNZ-HTQZYQBOSA-N 2 2 138.214 0.205 10 30 ACEELP C=CC[N@@H+]1C[C@H]2C[C@@]2([NH3+])C1 104595449 573052076 /nfs/dbraw/zinc/05/20/76/573052076.db2.gz RDSUTGUDNMMSNZ-HTQZYQBOSA-N 2 2 138.214 0.205 10 30 ACEELP CC[C@H]([NH3+])[NH2+]CCS 104593347 573052088 /nfs/dbraw/zinc/05/20/88/573052088.db2.gz JRJPNUJXGTWELE-RXMQYKEDSA-N 2 2 134.248 0.201 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@H]1C[C@@H]1[C@H]1C[C@@H]1C 717082080 573052288 /nfs/dbraw/zinc/05/22/88/573052288.db2.gz WFZZLKIHMCMWSX-NNYUYHANSA-N 2 2 192.306 0.843 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@H]1C[C@@H]1[C@H]1C[C@H]1C 717082086 573052810 /nfs/dbraw/zinc/05/28/10/573052810.db2.gz WFZZLKIHMCMWSX-WRWGMCAJSA-N 2 2 192.306 0.843 10 30 ACEELP CC[C@@H]([NH3+])[NH2+]CCS 104593344 573054055 /nfs/dbraw/zinc/05/40/55/573054055.db2.gz JRJPNUJXGTWELE-YFKPBYRVSA-N 2 2 134.248 0.201 10 30 ACEELP C#CCOCC[NH2+]Cc1c[nH+]c[nH]1 308248808 573054083 /nfs/dbraw/zinc/05/40/83/573054083.db2.gz DHBFXMUMGFYQAI-UHFFFAOYSA-N 2 2 179.223 0.149 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C 717082066 573055097 /nfs/dbraw/zinc/05/50/97/573055097.db2.gz WFZZLKIHMCMWSX-IRCOFANPSA-N 2 2 192.306 0.843 10 30 ACEELP C[C@@H](C#N)[NH+]1CCC([C@@H](C)[NH3+])CC1 82475142 573060172 /nfs/dbraw/zinc/06/01/72/573060172.db2.gz VONHBNGHVDADHH-DTWKUNHWSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H]([NH3+])C1CC[NH+]([C@H](C)C#N)CC1 82475145 573060354 /nfs/dbraw/zinc/06/03/54/573060354.db2.gz VONHBNGHVDADHH-BDAKNGLRSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H]([NH3+])C1CC[NH+]([C@@H](C)C#N)CC1 82475144 573064916 /nfs/dbraw/zinc/06/49/16/573064916.db2.gz VONHBNGHVDADHH-IUCAKERBSA-N 2 2 181.283 0.958 10 30 ACEELP N/C(=[NH+]\O)C1CC[NH+](C2CC2)CC1 114299469 573076536 /nfs/dbraw/zinc/07/65/36/573076536.db2.gz RBSGPJHAGRYLLZ-UHFFFAOYSA-N 2 2 183.255 0.607 10 30 ACEELP C#CCC[NH2+]C[C@H](C)[NH+](C)C 82507226 573077323 /nfs/dbraw/zinc/07/73/23/573077323.db2.gz PHQGESRJQWLKJI-VIFPVBQESA-N 2 2 154.257 0.549 10 30 ACEELP C=C(C)C[NH2+]C[C@@H]1C[N@H+](CC)CCO1 123579052 573078729 /nfs/dbraw/zinc/07/87/29/573078729.db2.gz UBLKPZIJSISRFF-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=C(C)C[NH2+]C[C@@H]1C[N@@H+](CC)CCO1 123579052 573078742 /nfs/dbraw/zinc/07/87/42/573078742.db2.gz UBLKPZIJSISRFF-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C#CCC[NH2+][C@@H]1CC[N@@H+](C)C1 82508282 573079033 /nfs/dbraw/zinc/07/90/33/573079033.db2.gz AJJHYSZXJLYDLJ-SECBINFHSA-N 2 2 152.241 0.303 10 30 ACEELP C#CCC[NH2+][C@@H]1CC[N@H+](C)C1 82508282 573079037 /nfs/dbraw/zinc/07/90/37/573079037.db2.gz AJJHYSZXJLYDLJ-SECBINFHSA-N 2 2 152.241 0.303 10 30 ACEELP C[NH+](C)CC[NH2+]CCS 104627755 573090945 /nfs/dbraw/zinc/09/09/45/573090945.db2.gz ICRMPEGPXBQDBD-UHFFFAOYSA-N 2 2 148.275 0.067 10 30 ACEELP Cc1c(N)cccc1C=[NH+]NC(N)=[NH2+] 308259708 573092284 /nfs/dbraw/zinc/09/22/84/573092284.db2.gz HCBPFFBIJTVBCI-UHFFFAOYSA-N 2 2 191.238 0.185 10 30 ACEELP C=C[C@H](C)[N@@H+]1CC[C@@H]2C[NH2+]C[C@H]21 686252781 573101035 /nfs/dbraw/zinc/10/10/35/573101035.db2.gz RPWDDDLGELPFLM-IVZWLZJFSA-N 2 2 166.268 0.855 10 30 ACEELP C=C[C@H](C)[N@H+]1CC[C@@H]2C[NH2+]C[C@H]21 686252781 573101041 /nfs/dbraw/zinc/10/10/41/573101041.db2.gz RPWDDDLGELPFLM-IVZWLZJFSA-N 2 2 166.268 0.855 10 30 ACEELP C=C[C@H](C)[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]21 686252778 573101478 /nfs/dbraw/zinc/10/14/78/573101478.db2.gz RPWDDDLGELPFLM-GUBZILKMSA-N 2 2 166.268 0.855 10 30 ACEELP C=C[C@H](C)[N@H+]1CC[C@H]2C[NH2+]C[C@@H]21 686252778 573101480 /nfs/dbraw/zinc/10/14/80/573101480.db2.gz RPWDDDLGELPFLM-GUBZILKMSA-N 2 2 166.268 0.855 10 30 ACEELP C=C[C@H](C)[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 686252782 573103804 /nfs/dbraw/zinc/10/38/04/573103804.db2.gz RPWDDDLGELPFLM-LPEHRKFASA-N 2 2 166.268 0.855 10 30 ACEELP C=C[C@H](C)[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 686252782 573103810 /nfs/dbraw/zinc/10/38/10/573103810.db2.gz RPWDDDLGELPFLM-LPEHRKFASA-N 2 2 166.268 0.855 10 30 ACEELP CC(=O)/C(=C/NC[NH+](C)C)C[NH+](C)C 308262262 573104676 /nfs/dbraw/zinc/10/46/76/573104676.db2.gz NETXVYDYTMSVOC-UXBLZVDNSA-N 2 2 199.298 0.130 10 30 ACEELP C[C@H](C[NH3+])[NH2+][C@H]1CCC[C@@H]1C#N 235463472 573110755 /nfs/dbraw/zinc/11/07/55/573110755.db2.gz PFIBRZVQYNAHAM-HLTSFMKQSA-N 2 2 167.256 0.615 10 30 ACEELP C=C[C@@H](CO)[NH2+]C1CC[NH+](C)CC1 308262963 573110806 /nfs/dbraw/zinc/11/08/06/573110806.db2.gz NRJROTSDNJGVPQ-VIFPVBQESA-N 2 2 184.283 0.217 10 30 ACEELP C[N@@H+](CC=NO)CCCn1cc[nH+]c1 714631270 573115532 /nfs/dbraw/zinc/11/55/32/573115532.db2.gz MFOZIGMLFDCKPM-UHFFFAOYSA-N 2 2 196.254 0.665 10 30 ACEELP C[N@H+](CC=NO)CCCn1cc[nH+]c1 714631270 573115538 /nfs/dbraw/zinc/11/55/38/573115538.db2.gz MFOZIGMLFDCKPM-UHFFFAOYSA-N 2 2 196.254 0.665 10 30 ACEELP C[C@H]([NH3+])C[NH2+]C[C@H](C)C#N 104648955 573118789 /nfs/dbraw/zinc/11/87/89/573118789.db2.gz UBYKZCBCMARAOL-RQJHMYQMSA-N 2 2 141.218 0.083 10 30 ACEELP C[C@H]([NH3+])C[NH2+]C[C@@H](C)C#N 104648959 573120789 /nfs/dbraw/zinc/12/07/89/573120789.db2.gz UBYKZCBCMARAOL-BQBZGAKWSA-N 2 2 141.218 0.083 10 30 ACEELP C[C@H](C#N)C[NH2+]C[C@@H](C)[NH3+] 104648949 573122588 /nfs/dbraw/zinc/12/25/88/573122588.db2.gz UBYKZCBCMARAOL-RNFRBKRXSA-N 2 2 141.218 0.083 10 30 ACEELP C[C@@H](CC#N)[N@@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88389868 573123306 /nfs/dbraw/zinc/12/33/06/573123306.db2.gz PXMKVBYQKHUUCL-LPEHRKFASA-N 2 2 179.267 0.440 10 30 ACEELP C[C@@H](CC#N)[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 88389868 573123312 /nfs/dbraw/zinc/12/33/12/573123312.db2.gz PXMKVBYQKHUUCL-LPEHRKFASA-N 2 2 179.267 0.440 10 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/nfs/dbraw/zinc/14/84/84/573148484.db2.gz MDKUNYKBWLPPSC-MRVPVSSYSA-N 2 2 142.246 0.712 10 30 ACEELP C=CC[NH2+]CC1CC[NH+](CC[NH3+])CC1 258551797 573149281 /nfs/dbraw/zinc/14/92/81/573149281.db2.gz APGZCOFYYJQVMG-UHFFFAOYSA-N 3 2 197.326 0.433 10 30 ACEELP C#CC[C@H](C[NH+](C)C)[NH2+]C 85799232 573150789 /nfs/dbraw/zinc/15/07/89/573150789.db2.gz PGTGZTXLINXKQW-MRVPVSSYSA-N 2 2 140.230 0.159 10 30 ACEELP CC#CC[C@@H](C[NH+](C)C)[NH2+]C 85798913 573151781 /nfs/dbraw/zinc/15/17/81/573151781.db2.gz INWLMLXHUVNDTJ-VIFPVBQESA-N 2 2 154.257 0.549 10 30 ACEELP CC#CC[C@H]([NH3+])C[NH+](C)C 85798237 573154542 /nfs/dbraw/zinc/15/45/42/573154542.db2.gz JVXNNADHBFQZRT-QMMMGPOBSA-N 2 2 140.230 0.289 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C[NH3+])CCS[C@@H]1C 235517255 573171260 /nfs/dbraw/zinc/17/12/60/573171260.db2.gz IWGRXGAWCIDOCD-AEJSXWLSSA-N 2 2 198.335 0.821 10 30 ACEELP CC[NH+]1CCC([N@H+](C)C[C@@H]2CO2)CC1 42616364 573173665 /nfs/dbraw/zinc/17/36/65/573173665.db2.gz ZBNTUQYATCZTOE-LLVKDONJSA-N 2 2 198.310 0.801 10 30 ACEELP CC[NH+]1CCC([N@H+](C)C[C@H]2CO2)CC1 42616365 573173329 /nfs/dbraw/zinc/17/33/29/573173329.db2.gz ZBNTUQYATCZTOE-NSHDSACASA-N 2 2 198.310 0.801 10 30 ACEELP CC[NH+]1CCC([N@@H+](C)C[C@H]2CO2)CC1 42616365 573173335 /nfs/dbraw/zinc/17/33/35/573173335.db2.gz ZBNTUQYATCZTOE-NSHDSACASA-N 2 2 198.310 0.801 10 30 ACEELP CC[NH+]1CCC([N@@H+](C)C[C@@H]2CO2)CC1 42616364 573173670 /nfs/dbraw/zinc/17/36/70/573173670.db2.gz ZBNTUQYATCZTOE-LLVKDONJSA-N 2 2 198.310 0.801 10 30 ACEELP C=CCC[NH2+]CC[NH2+]CCOC 128974414 573173725 /nfs/dbraw/zinc/17/37/25/573173725.db2.gz ZYDQEIOUEIAAKY-UHFFFAOYSA-N 2 2 172.272 0.388 10 30 ACEELP C[N@H+](CC#N)C1CCC([NH3+])CC1 85869918 573175304 /nfs/dbraw/zinc/17/53/04/573175304.db2.gz UQCQJZJOLXIXQE-UHFFFAOYSA-N 2 2 167.256 0.712 10 30 ACEELP C[N@@H+](CC#N)C1CCC([NH3+])CC1 85869918 573175312 /nfs/dbraw/zinc/17/53/12/573175312.db2.gz UQCQJZJOLXIXQE-UHFFFAOYSA-N 2 2 167.256 0.712 10 30 ACEELP CN(C)/C=[NH+]/c1c[nH+]ccc1N 238305559 573179493 /nfs/dbraw/zinc/17/94/93/573179493.db2.gz SGMMRYGWMCMLPP-IZZDOVSWSA-N 2 2 164.212 0.885 10 30 ACEELP C[NH2+]C1CCC([N@H+](C)CC#N)CC1 85873487 573179712 /nfs/dbraw/zinc/17/97/12/573179712.db2.gz OWGGGWAXRHKWRU-UHFFFAOYSA-N 2 2 181.283 0.972 10 30 ACEELP C[NH2+]C1CCC([N@@H+](C)CC#N)CC1 85873487 573179717 /nfs/dbraw/zinc/17/97/17/573179717.db2.gz OWGGGWAXRHKWRU-UHFFFAOYSA-N 2 2 181.283 0.972 10 30 ACEELP C[NH2+][C@@H](C)C#C[NH+]1CCCC1 142174431 573181013 /nfs/dbraw/zinc/18/10/13/573181013.db2.gz NIIMLZHAVYSNID-VIFPVBQESA-N 2 2 152.241 0.651 10 30 ACEELP C#CC[N@@H+](C)[C@H]1CCCC[C@@H]1[NH3+] 238305981 573187686 /nfs/dbraw/zinc/18/76/86/573187686.db2.gz DVTWGCLDPAXSPB-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+](C)[C@H]1CCCC[C@@H]1[NH3+] 238305981 573187689 /nfs/dbraw/zinc/18/76/89/573187689.db2.gz DVTWGCLDPAXSPB-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C[NH+]1CCC(C[C@@H]([NH3+])C#N)CC1 142238948 573189763 /nfs/dbraw/zinc/18/97/63/573189763.db2.gz PCSDBEUVJLNULU-SECBINFHSA-N 2 2 167.256 0.569 10 30 ACEELP C#C[C@H](C)[NH2+]C1(C[NH3+])CC1 235514965 573190166 /nfs/dbraw/zinc/19/01/66/573190166.db2.gz JYLQURRHLTWJBK-ZETCQYMHSA-N 2 2 138.214 0.089 10 30 ACEELP C[C@H]([NH3+])Cc1cn([C@@H](C)C#N)c[nH+]1 235538790 573210135 /nfs/dbraw/zinc/21/01/35/573210135.db2.gz WFXSFISAFLYMLG-YUMQZZPRSA-N 2 2 178.239 0.857 10 30 ACEELP C=CC[N@H+](C1CC1)[C@@H](C)C[NH3+] 132121496 573221355 /nfs/dbraw/zinc/22/13/55/573221355.db2.gz JJLVOXPGDASFBK-QMMMGPOBSA-N 2 2 154.257 0.984 10 30 ACEELP C=CC[N@@H+](C1CC1)[C@@H](C)C[NH3+] 132121496 573221360 /nfs/dbraw/zinc/22/13/60/573221360.db2.gz JJLVOXPGDASFBK-QMMMGPOBSA-N 2 2 154.257 0.984 10 30 ACEELP C[NH2+]CC/[NH+]=C/c1ccc[nH]1 238324143 573240270 /nfs/dbraw/zinc/24/02/70/573240270.db2.gz RKIFWAXXTJAWQA-JXMROGBWSA-N 2 2 151.213 0.653 10 30 ACEELP C[N@@H+]1CC[C@H](CC#N)[C@@H]([NH3+])C1 258604368 573240322 /nfs/dbraw/zinc/24/03/22/573240322.db2.gz VFGDEBOQPZDBKL-YUMQZZPRSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@H](CC#N)[C@@H]([NH3+])C1 258604368 573240327 /nfs/dbraw/zinc/24/03/27/573240327.db2.gz VFGDEBOQPZDBKL-YUMQZZPRSA-N 2 2 153.229 0.179 10 30 ACEELP N#Cc1cccc(NC[C@@H]([NH3+])C[NH3+])c1 259045567 573245129 /nfs/dbraw/zinc/24/51/29/573245129.db2.gz VFTNUXOFJYZVKO-VIFPVBQESA-N 2 2 190.250 0.256 10 30 ACEELP N#C[C@@H](CC[NH3+])c1c[nH+]c[nH]1 259604402 573247862 /nfs/dbraw/zinc/24/78/62/573247862.db2.gz DENIWPCJSLJGDS-ZCFIWIBFSA-N 2 2 150.185 0.366 10 30 ACEELP CNC(=[NH2+])NN=C1C=CC(=[NH2+])C=C1 238318679 573252306 /nfs/dbraw/zinc/25/23/06/573252306.db2.gz MCNRAOLRESYOHR-UHFFFAOYSA-N 2 2 177.211 0.232 10 30 ACEELP Cc1[nH+]c(C[C@@H](C#N)C[NH3+])cn1C 259391796 573255927 /nfs/dbraw/zinc/25/59/27/573255927.db2.gz AMEXHCHQJNLSJK-MRVPVSSYSA-N 2 2 178.239 0.370 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@H]1CC[C@H](C)C1 129407327 573282086 /nfs/dbraw/zinc/28/20/86/573282086.db2.gz JWWURUOAGZOBBP-WDEREUQCSA-N 2 2 180.295 0.987 10 30 ACEELP C#CC[NH2+]CC[NH2+][C@@H]1CC[C@@H](C)C1 129407061 573282110 /nfs/dbraw/zinc/28/21/10/573282110.db2.gz JWWURUOAGZOBBP-GHMZBOCLSA-N 2 2 180.295 0.987 10 30 ACEELP N#CCc1c[nH+]c([C@@H]2CCC[NH2+]C2)[nH]1 74273997 573292631 /nfs/dbraw/zinc/29/26/31/573292631.db2.gz JVQVQTIWXDSDSI-MRVPVSSYSA-N 2 2 190.250 0.943 10 30 ACEELP C[N@@H+]1CC[C@@H](C[C@@H]([NH3+])C#N)C1 259084522 573316244 /nfs/dbraw/zinc/31/62/44/573316244.db2.gz OMMYWRSVZKAWMJ-JGVFFNPUSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@@H](C[C@@H]([NH3+])C#N)C1 259084522 573316247 /nfs/dbraw/zinc/31/62/47/573316247.db2.gz OMMYWRSVZKAWMJ-JGVFFNPUSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@@H+]1CC[C@H](C[C@@H]([NH3+])C#N)C1 259084519 573317576 /nfs/dbraw/zinc/31/75/76/573317576.db2.gz OMMYWRSVZKAWMJ-HTQZYQBOSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@H](C[C@@H]([NH3+])C#N)C1 259084519 573317581 /nfs/dbraw/zinc/31/75/81/573317581.db2.gz OMMYWRSVZKAWMJ-HTQZYQBOSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@@H+]1CC[C@@H](C[C@H]([NH3+])C#N)C1 259084527 573318598 /nfs/dbraw/zinc/31/85/98/573318598.db2.gz OMMYWRSVZKAWMJ-YUMQZZPRSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@@H](C[C@H]([NH3+])C#N)C1 259084527 573318601 /nfs/dbraw/zinc/31/86/01/573318601.db2.gz OMMYWRSVZKAWMJ-YUMQZZPRSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@@H+]1CC[C@H](C[C@H]([NH3+])C#N)C1 259084524 573318645 /nfs/dbraw/zinc/31/86/45/573318645.db2.gz OMMYWRSVZKAWMJ-SFYZADRCSA-N 2 2 153.229 0.179 10 30 ACEELP C[N@H+]1CC[C@H](C[C@H]([NH3+])C#N)C1 259084524 573318652 /nfs/dbraw/zinc/31/86/52/573318652.db2.gz OMMYWRSVZKAWMJ-SFYZADRCSA-N 2 2 153.229 0.179 10 30 ACEELP CC#CC[NH2+]C[C@H](O)C[N@H+](C)C(C)C 308552097 573319848 /nfs/dbraw/zinc/31/98/48/573319848.db2.gz XWYVDUDXESEHNC-NSHDSACASA-N 2 2 198.310 0.300 10 30 ACEELP CC#CC[NH2+]C[C@H](O)C[N@@H+](C)C(C)C 308552097 573319854 /nfs/dbraw/zinc/31/98/54/573319854.db2.gz XWYVDUDXESEHNC-NSHDSACASA-N 2 2 198.310 0.300 10 30 ACEELP CC#CC[NH2+]C[C@@H](O)C[N@H+](C)C(C)C 308552095 573320391 /nfs/dbraw/zinc/32/03/91/573320391.db2.gz XWYVDUDXESEHNC-LLVKDONJSA-N 2 2 198.310 0.300 10 30 ACEELP CC#CC[NH2+]C[C@@H](O)C[N@@H+](C)C(C)C 308552095 573320396 /nfs/dbraw/zinc/32/03/96/573320396.db2.gz XWYVDUDXESEHNC-LLVKDONJSA-N 2 2 198.310 0.300 10 30 ACEELP COc1ccc(C#N)cc1[C@@H]([NH3+])C[NH3+] 238343122 573327667 /nfs/dbraw/zinc/32/76/67/573327667.db2.gz IODCRTUTCXIYRS-VIFPVBQESA-N 2 2 191.234 0.525 10 30 ACEELP C[C@H](C#N)OCC[NH2+][C@@]1(C)CC[NH2+]C1 308557844 573345360 /nfs/dbraw/zinc/34/53/60/573345360.db2.gz UFVZJFIHMKFNQZ-ZJUUUORDSA-N 2 2 197.282 0.257 10 30 ACEELP C[C@@H](C#N)OCC[NH2+][C@@]1(C)CC[NH2+]C1 308557842 573348832 /nfs/dbraw/zinc/34/88/32/573348832.db2.gz UFVZJFIHMKFNQZ-UWVGGRQHSA-N 2 2 197.282 0.257 10 30 ACEELP C[C@H]1C[N@@H+](CCO[C@H](C)C#N)C[C@@H]1[NH3+] 308561333 573355199 /nfs/dbraw/zinc/35/51/99/573355199.db2.gz WDAYEDJZAHTVHR-AEJSXWLSSA-N 2 2 197.282 0.194 10 30 ACEELP C[C@H]1C[N@H+](CCO[C@H](C)C#N)C[C@@H]1[NH3+] 308561333 573355202 /nfs/dbraw/zinc/35/52/02/573355202.db2.gz WDAYEDJZAHTVHR-AEJSXWLSSA-N 2 2 197.282 0.194 10 30 ACEELP C#C[C@H](C)[NH2+][C@@](C[NH3+])(COC)C(C)C 166640939 573362611 /nfs/dbraw/zinc/36/26/11/573362611.db2.gz RALFUWLRYIPKOX-QWRGUYRKSA-N 2 2 198.310 0.598 10 30 ACEELP C#C[C@@H](C)[NH2+][C@](C[NH3+])(COC)C(C)C 166641043 573363848 /nfs/dbraw/zinc/36/38/48/573363848.db2.gz RALFUWLRYIPKOX-GHMZBOCLSA-N 2 2 198.310 0.598 10 30 ACEELP Cc1[nH+]ccn1CC[N@@H+](C)CC=O 714682427 573367964 /nfs/dbraw/zinc/36/79/64/573367964.db2.gz RRFXNEIQZYQELL-UHFFFAOYSA-N 2 2 181.239 0.322 10 30 ACEELP Cc1[nH+]ccn1CC[N@H+](C)CC=O 714682427 573367970 /nfs/dbraw/zinc/36/79/70/573367970.db2.gz RRFXNEIQZYQELL-UHFFFAOYSA-N 2 2 181.239 0.322 10 30 ACEELP NC(CCC[NH2+]CCC(F)F)=[NH+]O 308374293 573372094 /nfs/dbraw/zinc/37/20/94/573372094.db2.gz MMKATVGRWJRPEM-UHFFFAOYSA-N 2 2 195.213 0.758 10 30 ACEELP C[NH+](C)CCC[NH2+]CC1(C#N)COC1 258640532 573378509 /nfs/dbraw/zinc/37/85/09/573378509.db2.gz LSJCSXJTNICFHD-UHFFFAOYSA-N 2 2 197.282 0.068 10 30 ACEELP C=CC[C@H](C)[C@@H](O)[C@@H]([NH3+])C[NH+](C)C 715788940 573386676 /nfs/dbraw/zinc/38/66/76/573386676.db2.gz SLKYAHKMHVUHFP-LPEHRKFASA-N 2 2 186.299 0.448 10 30 ACEELP C#CC[NH2+]CC[NH2+]C[C@@H](C)C1CC1 133190906 573386766 /nfs/dbraw/zinc/38/67/66/573386766.db2.gz QGOKQTCTSNFEFN-SNVBAGLBSA-N 2 2 180.295 0.845 10 30 ACEELP C=CC[NH2+][C@@]1(C[NH3+])CCO[C@@H]1C 133254366 573390879 /nfs/dbraw/zinc/39/08/79/573390879.db2.gz VNYCXAODWURPMI-RKDXNWHRSA-N 2 2 170.256 0.268 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 686253888 573413817 /nfs/dbraw/zinc/41/38/17/573413817.db2.gz QBKDKVMZMFNLMB-LPEHRKFASA-N 2 2 164.252 0.302 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 686253888 573413824 /nfs/dbraw/zinc/41/38/24/573413824.db2.gz QBKDKVMZMFNLMB-LPEHRKFASA-N 2 2 164.252 0.302 10 30 ACEELP C[NH2+][C@H](S)[C@@H]1CCC[N@H+](C)C1 259443862 573422806 /nfs/dbraw/zinc/42/28/06/573422806.db2.gz OPJVBZUKDBRTLM-HTQZYQBOSA-N 2 2 174.313 0.804 10 30 ACEELP C[NH2+][C@H](S)[C@@H]1CCC[N@@H+](C)C1 259443862 573422811 /nfs/dbraw/zinc/42/28/11/573422811.db2.gz OPJVBZUKDBRTLM-HTQZYQBOSA-N 2 2 174.313 0.804 10 30 ACEELP C[NH2+][C@@H](S)[C@H]1CCC[N@H+](C)C1 259443878 573422336 /nfs/dbraw/zinc/42/23/36/573422336.db2.gz OPJVBZUKDBRTLM-YUMQZZPRSA-N 2 2 174.313 0.804 10 30 ACEELP C[NH2+][C@@H](S)[C@H]1CCC[N@@H+](C)C1 259443878 573422341 /nfs/dbraw/zinc/42/23/41/573422341.db2.gz OPJVBZUKDBRTLM-YUMQZZPRSA-N 2 2 174.313 0.804 10 30 ACEELP C=CC[NH2+][C@@H]1CCC[N@@H+](C[C@H](C)O)C1 308581111 573431786 /nfs/dbraw/zinc/43/17/86/573431786.db2.gz GPDKCJUCUZECHV-WDEREUQCSA-N 2 2 198.310 0.607 10 30 ACEELP C=CC[NH2+][C@@H]1CCC[N@H+](C[C@H](C)O)C1 308581111 573431790 /nfs/dbraw/zinc/43/17/90/573431790.db2.gz GPDKCJUCUZECHV-WDEREUQCSA-N 2 2 198.310 0.607 10 30 ACEELP C=CC[NH2+][C@H]1CCC[N@@H+](C[C@H](C)O)C1 308581110 573434058 /nfs/dbraw/zinc/43/40/58/573434058.db2.gz GPDKCJUCUZECHV-QWRGUYRKSA-N 2 2 198.310 0.607 10 30 ACEELP C=CC[NH2+][C@H]1CCC[N@H+](C[C@H](C)O)C1 308581110 573434064 /nfs/dbraw/zinc/43/40/64/573434064.db2.gz GPDKCJUCUZECHV-QWRGUYRKSA-N 2 2 198.310 0.607 10 30 ACEELP C[C@@H](C#N)C[N@H+](C)CCC[NH3+] 133727372 573433201 /nfs/dbraw/zinc/43/32/01/573433201.db2.gz VGKIGIABCVTYOL-QMMMGPOBSA-N 2 2 155.245 0.427 10 30 ACEELP C[C@@H](C#N)C[N@@H+](C)CCC[NH3+] 133727372 573433203 /nfs/dbraw/zinc/43/32/03/573433203.db2.gz VGKIGIABCVTYOL-QMMMGPOBSA-N 2 2 155.245 0.427 10 30 ACEELP C=CC[NH2+][C@@H]1CCC[N@@H+](C[C@@H](C)O)C1 308581108 573433247 /nfs/dbraw/zinc/43/32/47/573433247.db2.gz GPDKCJUCUZECHV-GHMZBOCLSA-N 2 2 198.310 0.607 10 30 ACEELP C=CC[NH2+][C@@H]1CCC[N@H+](C[C@@H](C)O)C1 308581108 573433255 /nfs/dbraw/zinc/43/32/55/573433255.db2.gz GPDKCJUCUZECHV-GHMZBOCLSA-N 2 2 198.310 0.607 10 30 ACEELP C[C@H](C#N)C[N@H+](C)CCC[NH3+] 133727163 573433357 /nfs/dbraw/zinc/43/33/57/573433357.db2.gz VGKIGIABCVTYOL-MRVPVSSYSA-N 2 2 155.245 0.427 10 30 ACEELP C[C@H](C#N)C[N@@H+](C)CCC[NH3+] 133727163 573433364 /nfs/dbraw/zinc/43/33/64/573433364.db2.gz VGKIGIABCVTYOL-MRVPVSSYSA-N 2 2 155.245 0.427 10 30 ACEELP C[C@@H](CC#N)[N@H+](C)CCC[NH3+] 133727838 573433550 /nfs/dbraw/zinc/43/35/50/573433550.db2.gz CVNZJUXJQJENBE-QMMMGPOBSA-N 2 2 155.245 0.569 10 30 ACEELP C[C@@H](CC#N)[N@@H+](C)CCC[NH3+] 133727838 573433557 /nfs/dbraw/zinc/43/35/57/573433557.db2.gz CVNZJUXJQJENBE-QMMMGPOBSA-N 2 2 155.245 0.569 10 30 ACEELP [NH3+]CC#CC[NH+]1CC(C(F)F)C1 717426382 573441251 /nfs/dbraw/zinc/44/12/51/573441251.db2.gz HZWKTVMNUWKFRL-UHFFFAOYSA-N 2 2 174.194 0.145 10 30 ACEELP C=CCCC[C@@H](C)[NH2+][C@@H]1C[NH2+]C[C@H]1O 393520300 573443004 /nfs/dbraw/zinc/44/30/04/573443004.db2.gz OOWRAVPYMFSIJZ-GMTAPVOTSA-N 2 2 198.310 0.654 10 30 ACEELP C[C@H](C#N)OCC[NH2+][C@@H]1CC[N@H+](C)C1 308588148 573448301 /nfs/dbraw/zinc/44/83/01/573448301.db2.gz NGJODDLHUCKGLV-NXEZZACHSA-N 2 2 197.282 0.209 10 30 ACEELP C[C@H](C#N)OCC[NH2+][C@@H]1CC[N@@H+](C)C1 308588148 573448309 /nfs/dbraw/zinc/44/83/09/573448309.db2.gz NGJODDLHUCKGLV-NXEZZACHSA-N 2 2 197.282 0.209 10 30 ACEELP N#Cc1ccc(F)c(C[NH2+]CC[NH3+])c1 50523020 573448342 /nfs/dbraw/zinc/44/83/42/573448342.db2.gz HRWPMIOZKVRKRC-UHFFFAOYSA-N 2 2 193.225 0.746 10 30 ACEELP C[C@@H](C#N)OCC[NH2+][C@@H]1CC[N@@H+](C)C1 308588150 573450628 /nfs/dbraw/zinc/45/06/28/573450628.db2.gz NGJODDLHUCKGLV-VHSXEESVSA-N 2 2 197.282 0.209 10 30 ACEELP C[C@@H](C#N)OCC[NH2+][C@@H]1CC[N@H+](C)C1 308588150 573450624 /nfs/dbraw/zinc/45/06/24/573450624.db2.gz NGJODDLHUCKGLV-VHSXEESVSA-N 2 2 197.282 0.209 10 30 ACEELP C[C@@H](C#N)OCC[NH2+][C@H]1CC[N@H+](C)C1 308588149 573452218 /nfs/dbraw/zinc/45/22/18/573452218.db2.gz NGJODDLHUCKGLV-UWVGGRQHSA-N 2 2 197.282 0.209 10 30 ACEELP C[C@@H](C#N)OCC[NH2+][C@H]1CC[N@@H+](C)C1 308588149 573452225 /nfs/dbraw/zinc/45/22/25/573452225.db2.gz NGJODDLHUCKGLV-UWVGGRQHSA-N 2 2 197.282 0.209 10 30 ACEELP C[N@@H+]1CCC[C@H]([NH2+]CCC#N)CC1 83417946 573489606 /nfs/dbraw/zinc/48/96/06/573489606.db2.gz PKBIZCJCHKYAQS-JTQLQIEISA-N 2 2 181.283 0.974 10 30 ACEELP C[N@H+]1CCC[C@H]([NH2+]CCC#N)CC1 83417946 573489616 /nfs/dbraw/zinc/48/96/16/573489616.db2.gz PKBIZCJCHKYAQS-JTQLQIEISA-N 2 2 181.283 0.974 10 30 ACEELP CC[C@@H](CC#N)[NH2+][C@H](C)C1C[NH2+]C1 686245299 573492228 /nfs/dbraw/zinc/49/22/28/573492228.db2.gz RSRQVCHIKQOASH-SCZZXKLOSA-N 2 2 181.283 0.876 10 30 ACEELP CC[C@@H](CC#N)[NH2+][C@@H](C)C1C[NH2+]C1 686245303 573492001 /nfs/dbraw/zinc/49/20/01/573492001.db2.gz RSRQVCHIKQOASH-WPRPVWTQSA-N 2 2 181.283 0.876 10 30 ACEELP CC[C@H](CC#N)[NH2+][C@@H](C)C1C[NH2+]C1 686245300 573492906 /nfs/dbraw/zinc/49/29/06/573492906.db2.gz RSRQVCHIKQOASH-WCBMZHEXSA-N 2 2 181.283 0.876 10 30 ACEELP C[C@@H]([NH2+]CC(C)(C)C#N)C1C[NH2+]C1 686245401 573499565 /nfs/dbraw/zinc/49/95/65/573499565.db2.gz VECKUTRYZAWYTP-MRVPVSSYSA-N 2 2 181.283 0.734 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@H](CC)OC 308397789 573501570 /nfs/dbraw/zinc/50/15/70/573501570.db2.gz GENITPNHTYYSGX-JTQLQIEISA-N 2 2 186.299 0.777 10 30 ACEELP C=C[C@H](C)[NH2+][C@H]1CC[N@@H+](CCOC)C1 308607588 573501781 /nfs/dbraw/zinc/50/17/81/573501781.db2.gz PVROWSGOQJCDPV-QWRGUYRKSA-N 2 2 198.310 0.871 10 30 ACEELP C=C[C@H](C)[NH2+][C@H]1CC[N@H+](CCOC)C1 308607588 573501786 /nfs/dbraw/zinc/50/17/86/573501786.db2.gz PVROWSGOQJCDPV-QWRGUYRKSA-N 2 2 198.310 0.871 10 30 ACEELP C[N@@H+]1CCC[C@@H]([C@H]([NH3+])CC#N)C1 259109811 573501832 /nfs/dbraw/zinc/50/18/32/573501832.db2.gz QWONYVMUNBCFBR-RKDXNWHRSA-N 2 2 167.256 0.569 10 30 ACEELP C[N@H+]1CCC[C@@H]([C@H]([NH3+])CC#N)C1 259109811 573501838 /nfs/dbraw/zinc/50/18/38/573501838.db2.gz QWONYVMUNBCFBR-RKDXNWHRSA-N 2 2 167.256 0.569 10 30 ACEELP C#CC[N@@H+](CC[NH3+])CC1CC1 130250274 573502619 /nfs/dbraw/zinc/50/26/19/573502619.db2.gz NHSSLRPUXPAQTK-UHFFFAOYSA-N 2 2 152.241 0.290 10 30 ACEELP C#CC[N@H+](CC[NH3+])CC1CC1 130250274 573502622 /nfs/dbraw/zinc/50/26/22/573502622.db2.gz NHSSLRPUXPAQTK-UHFFFAOYSA-N 2 2 152.241 0.290 10 30 ACEELP C[N@@H+]1CCC[C@@H]([C@@H]([NH3+])CC#N)C1 259109803 573504724 /nfs/dbraw/zinc/50/47/24/573504724.db2.gz QWONYVMUNBCFBR-BDAKNGLRSA-N 2 2 167.256 0.569 10 30 ACEELP C[N@H+]1CCC[C@@H]([C@@H]([NH3+])CC#N)C1 259109803 573504729 /nfs/dbraw/zinc/50/47/29/573504729.db2.gz QWONYVMUNBCFBR-BDAKNGLRSA-N 2 2 167.256 0.569 10 30 ACEELP C=CC[NH2+]CC[NH2+]C[C@@H](CC)OC 308397790 573503866 /nfs/dbraw/zinc/50/38/66/573503866.db2.gz GENITPNHTYYSGX-SNVBAGLBSA-N 2 2 186.299 0.777 10 30 ACEELP C=CC[NH2+][C@H]1C[NH2+]C(C)(C)C1 258713157 573504504 /nfs/dbraw/zinc/50/45/04/573504504.db2.gz LDFRAWFRIMVQRP-MRVPVSSYSA-N 2 2 154.257 0.903 10 30 ACEELP C#CC[N@@H+](CC)C[C@@H]1CCC[NH2+]1 130389008 573517181 /nfs/dbraw/zinc/51/71/81/573517181.db2.gz DDRVTWNHEOBOJQ-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@H+](CC)C[C@@H]1CCC[NH2+]1 130389008 573517185 /nfs/dbraw/zinc/51/71/85/573517185.db2.gz DDRVTWNHEOBOJQ-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@@H+](CC)C[C@@H]1C[C@H](OC)C[NH2+]1 130389901 573517416 /nfs/dbraw/zinc/51/74/16/573517416.db2.gz BZNAEGSXCRKMEX-QWRGUYRKSA-N 2 2 196.294 0.318 10 30 ACEELP C#CC[N@H+](CC)C[C@@H]1C[C@H](OC)C[NH2+]1 130389901 573517418 /nfs/dbraw/zinc/51/74/18/573517418.db2.gz BZNAEGSXCRKMEX-QWRGUYRKSA-N 2 2 196.294 0.318 10 30 ACEELP C#CC[N@H+](CC)CC[C@@H]1COCC[NH2+]1 130387173 573517855 /nfs/dbraw/zinc/51/78/55/573517855.db2.gz RXJIIPCWUWBLAG-LLVKDONJSA-N 2 2 196.294 0.320 10 30 ACEELP C#CC[N@@H+](CC)CC[C@@H]1COCC[NH2+]1 130387173 573517863 /nfs/dbraw/zinc/51/78/63/573517863.db2.gz RXJIIPCWUWBLAG-LLVKDONJSA-N 2 2 196.294 0.320 10 30 ACEELP C=C[C@@H](CO)[NH2+]C1CC[NH+](CC)CC1 308602816 573518327 /nfs/dbraw/zinc/51/83/27/573518327.db2.gz OTKOAFTYOHGABJ-JTQLQIEISA-N 2 2 198.310 0.607 10 30 ACEELP C#CC[N@@H+](CC)C[C@H]1CCC[NH2+]1 130389199 573523064 /nfs/dbraw/zinc/52/30/64/573523064.db2.gz DDRVTWNHEOBOJQ-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@H+](CC)C[C@H]1CCC[NH2+]1 130389199 573523075 /nfs/dbraw/zinc/52/30/75/573523075.db2.gz DDRVTWNHEOBOJQ-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@@H+](CC)CC1([NH3+])CCOCC1 130397047 573526075 /nfs/dbraw/zinc/52/60/75/573526075.db2.gz LNLJEXDAENPWQW-UHFFFAOYSA-N 2 2 196.294 0.449 10 30 ACEELP C#CC[N@H+](CC)CC1([NH3+])CCOCC1 130397047 573526087 /nfs/dbraw/zinc/52/60/87/573526087.db2.gz LNLJEXDAENPWQW-UHFFFAOYSA-N 2 2 196.294 0.449 10 30 ACEELP C#CC[N@@H+](CCC)C[C@H]1C[NH2+]CCO1 130416802 573530391 /nfs/dbraw/zinc/53/03/91/573530391.db2.gz QNRQPOQRKQYZDP-LLVKDONJSA-N 2 2 196.294 0.320 10 30 ACEELP C#CC[N@@H+](CC)C[C@H]([NH3+])CCCOC 130396406 573528367 /nfs/dbraw/zinc/52/83/67/573528367.db2.gz WROVLBQIXMGSOZ-LLVKDONJSA-N 2 2 198.310 0.695 10 30 ACEELP C#CC[N@H+](CC)C[C@H]([NH3+])CCCOC 130396406 573528374 /nfs/dbraw/zinc/52/83/74/573528374.db2.gz WROVLBQIXMGSOZ-LLVKDONJSA-N 2 2 198.310 0.695 10 30 ACEELP C=CC[NH2+]CC[C@@H]1COCC[NH2+]1 258753360 573529095 /nfs/dbraw/zinc/52/90/95/573529095.db2.gz XCWRJQKBAKADSI-SECBINFHSA-N 2 2 170.256 0.141 10 30 ACEELP C[C@@H](C[NH+](C)C)[NH2+]CCCC#N 130421092 573533580 /nfs/dbraw/zinc/53/35/80/573533580.db2.gz RMHJMFVOMFIKTE-VIFPVBQESA-N 2 2 169.272 0.830 10 30 ACEELP C[C@H](C[NH+](C)C)[NH2+]CCCC#N 130421320 573534999 /nfs/dbraw/zinc/53/49/99/573534999.db2.gz RMHJMFVOMFIKTE-SECBINFHSA-N 2 2 169.272 0.830 10 30 ACEELP C#CC[N@@H+](CCC)C[C@H](C)[NH2+]C 130426891 573539348 /nfs/dbraw/zinc/53/93/48/573539348.db2.gz UZCPNKKICNVMOC-JTQLQIEISA-N 2 2 168.284 0.940 10 30 ACEELP C#CC[N@H+](CCC)C[C@H](C)[NH2+]C 130426891 573539352 /nfs/dbraw/zinc/53/93/52/573539352.db2.gz UZCPNKKICNVMOC-JTQLQIEISA-N 2 2 168.284 0.940 10 30 ACEELP CC[C@H](C#N)[C@@H]([NH3+])[C@H]1CC[N@H+](C)C1 259501445 573541426 /nfs/dbraw/zinc/54/14/26/573541426.db2.gz QYGPEEVJUKUZQZ-KXUCPTDWSA-N 2 2 181.283 0.815 10 30 ACEELP CC[C@H](C#N)[C@@H]([NH3+])[C@H]1CC[N@@H+](C)C1 259501445 573541435 /nfs/dbraw/zinc/54/14/35/573541435.db2.gz QYGPEEVJUKUZQZ-KXUCPTDWSA-N 2 2 181.283 0.815 10 30 ACEELP CC[C@H](C#N)[C@@H]([NH3+])[C@@H]1CC[N@H+](C)C1 259501446 573545685 /nfs/dbraw/zinc/54/56/85/573545685.db2.gz QYGPEEVJUKUZQZ-OPRDCNLKSA-N 2 2 181.283 0.815 10 30 ACEELP CC[C@H](C#N)[C@@H]([NH3+])[C@@H]1CC[N@@H+](C)C1 259501446 573545689 /nfs/dbraw/zinc/54/56/89/573545689.db2.gz QYGPEEVJUKUZQZ-OPRDCNLKSA-N 2 2 181.283 0.815 10 30 ACEELP C[N@@H+]1CC[C@H]([C@H]([NH3+])C2(C#N)CCC2)C1 259505642 573549012 /nfs/dbraw/zinc/54/90/12/573549012.db2.gz RDTMZGLJFYOOKK-UWVGGRQHSA-N 2 2 193.294 0.959 10 30 ACEELP C[N@H+]1CC[C@H]([C@H]([NH3+])C2(C#N)CCC2)C1 259505642 573549018 /nfs/dbraw/zinc/54/90/18/573549018.db2.gz RDTMZGLJFYOOKK-UWVGGRQHSA-N 2 2 193.294 0.959 10 30 ACEELP C#CC[N@@H+](CC)C[C@@H]([NH3+])C(C)C 130378938 573558128 /nfs/dbraw/zinc/55/81/28/573558128.db2.gz HOVBLSPNOZKLRG-SNVBAGLBSA-N 2 2 168.284 0.925 10 30 ACEELP C#CC[N@H+](CC)C[C@@H]([NH3+])C(C)C 130378938 573558135 /nfs/dbraw/zinc/55/81/35/573558135.db2.gz HOVBLSPNOZKLRG-SNVBAGLBSA-N 2 2 168.284 0.925 10 30 ACEELP C#CC[N@@H+](CC)C[C@H]([NH3+])C(C)C 130378704 573558566 /nfs/dbraw/zinc/55/85/66/573558566.db2.gz HOVBLSPNOZKLRG-JTQLQIEISA-N 2 2 168.284 0.925 10 30 ACEELP C#CC[N@H+](CC)C[C@H]([NH3+])C(C)C 130378704 573558573 /nfs/dbraw/zinc/55/85/73/573558573.db2.gz HOVBLSPNOZKLRG-JTQLQIEISA-N 2 2 168.284 0.925 10 30 ACEELP C[NH2+][C@H](S)[C@@H]1CC[N@@H+](C)C1 259614370 573562765 /nfs/dbraw/zinc/56/27/65/573562765.db2.gz YPRKYKBFFUAOKR-RNFRBKRXSA-N 2 2 160.286 0.413 10 30 ACEELP C[NH2+][C@@H](S)[C@H]1CC[N@H+](C)C1 259614367 573562726 /nfs/dbraw/zinc/56/27/26/573562726.db2.gz YPRKYKBFFUAOKR-BQBZGAKWSA-N 2 2 160.286 0.413 10 30 ACEELP C[NH2+][C@@H](S)[C@H]1CC[N@@H+](C)C1 259614367 573562732 /nfs/dbraw/zinc/56/27/32/573562732.db2.gz YPRKYKBFFUAOKR-BQBZGAKWSA-N 2 2 160.286 0.413 10 30 ACEELP C[NH2+][C@H](S)[C@@H]1CC[N@H+](C)C1 259614370 573562763 /nfs/dbraw/zinc/56/27/63/573562763.db2.gz YPRKYKBFFUAOKR-RNFRBKRXSA-N 2 2 160.286 0.413 10 30 ACEELP N[NH+]=C(N)SCCCn1cc[nH+]c1 83589950 573564001 /nfs/dbraw/zinc/56/40/01/573564001.db2.gz MVWHDQZWEDHOFU-UHFFFAOYSA-N 2 2 199.283 0.195 10 30 ACEELP C=C(C)C[N@@H+]1CCO[C@]2(CC[NH2+]C2)C1 717493324 573572248 /nfs/dbraw/zinc/57/22/48/573572248.db2.gz NRTCILQKHQSFDP-NSHDSACASA-N 2 2 196.294 0.627 10 30 ACEELP C=C(C)C[N@H+]1CCO[C@]2(CC[NH2+]C2)C1 717493324 573572252 /nfs/dbraw/zinc/57/22/52/573572252.db2.gz NRTCILQKHQSFDP-NSHDSACASA-N 2 2 196.294 0.627 10 30 ACEELP C[NH+]1CCC([C@@H]([NH3+])C#N)CC1 259113732 573574072 /nfs/dbraw/zinc/57/40/72/573574072.db2.gz RGLMOAACDVLPRR-QMMMGPOBSA-N 2 2 153.229 0.179 10 30 ACEELP C#CCC[NH2+][C@@H](C)C[NH+](C)C 130438379 573575637 /nfs/dbraw/zinc/57/56/37/573575637.db2.gz PVSGILUKGBMHMM-VIFPVBQESA-N 2 2 154.257 0.549 10 30 ACEELP C[C@@H](C#N)[N@H+](C)CC1CC[NH2+]CC1 86702945 573575814 /nfs/dbraw/zinc/57/58/14/573575814.db2.gz CXKDMBLCDJJRQB-VIFPVBQESA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H](C#N)[N@@H+](C)CC1CC[NH2+]CC1 86702945 573575818 /nfs/dbraw/zinc/57/58/18/573575818.db2.gz CXKDMBLCDJJRQB-VIFPVBQESA-N 2 2 181.283 0.830 10 30 ACEELP C#CC[N@@H+](CCC)C[C@@H](C)[NH3+] 130439158 573576251 /nfs/dbraw/zinc/57/62/51/573576251.db2.gz VMJLYMOJEFOHEU-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP C#CC[N@H+](CCC)C[C@@H](C)[NH3+] 130439158 573576258 /nfs/dbraw/zinc/57/62/58/573576258.db2.gz VMJLYMOJEFOHEU-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP CC[N@H+](CC#N)CC1CC[NH2+]CC1 86703199 573576484 /nfs/dbraw/zinc/57/64/84/573576484.db2.gz WBKCNOUGRZCIJI-UHFFFAOYSA-N 2 2 181.283 0.831 10 30 ACEELP CC[N@@H+](CC#N)CC1CC[NH2+]CC1 86703199 573576491 /nfs/dbraw/zinc/57/64/91/573576491.db2.gz WBKCNOUGRZCIJI-UHFFFAOYSA-N 2 2 181.283 0.831 10 30 ACEELP C#CC[N@H+](CCC)CC[NH2+]CCOC 130430925 573577675 /nfs/dbraw/zinc/57/76/75/573577675.db2.gz IRWWOMSNDCVGMS-UHFFFAOYSA-N 2 2 198.310 0.568 10 30 ACEELP C#CC[N@@H+](CCC)CC[NH2+]CCOC 130430925 573577683 /nfs/dbraw/zinc/57/76/83/573577683.db2.gz IRWWOMSNDCVGMS-UHFFFAOYSA-N 2 2 198.310 0.568 10 30 ACEELP C#CC[N@@H+](CCC)C[C@]1([NH3+])CCOC1 130429952 573579685 /nfs/dbraw/zinc/57/96/85/573579685.db2.gz CYYCUTGUZNOROJ-LLVKDONJSA-N 2 2 196.294 0.449 10 30 ACEELP C#CC[N@H+](CCC)C[C@]1([NH3+])CCOC1 130429952 573579690 /nfs/dbraw/zinc/57/96/90/573579690.db2.gz CYYCUTGUZNOROJ-LLVKDONJSA-N 2 2 196.294 0.449 10 30 ACEELP C[C@H](C#N)[N@H+](C)CC1CC[NH2+]CC1 86702948 573578809 /nfs/dbraw/zinc/57/88/09/573578809.db2.gz CXKDMBLCDJJRQB-SECBINFHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@H](C#N)[N@@H+](C)CC1CC[NH2+]CC1 86702948 573578812 /nfs/dbraw/zinc/57/88/12/573578812.db2.gz CXKDMBLCDJJRQB-SECBINFHSA-N 2 2 181.283 0.830 10 30 ACEELP CC(C)(CCC[NH3+])/C(N)=[NH+]/O 83642865 573579586 /nfs/dbraw/zinc/57/95/86/573579586.db2.gz OKVFKWRJNGSWFX-UHFFFAOYSA-N 2 2 159.233 0.498 10 30 ACEELP CC(C)(CC[NH3+])/C(N)=[NH+]/O 83639266 573580967 /nfs/dbraw/zinc/58/09/67/573580967.db2.gz QRFKWALQKVQOIT-UHFFFAOYSA-N 2 2 145.206 0.108 10 30 ACEELP C[NH2+]CCC(C)(C)/C(N)=[NH+]/O 83639267 573580978 /nfs/dbraw/zinc/58/09/78/573580978.db2.gz YDVHTMOOMRWZGL-UHFFFAOYSA-N 2 2 159.233 0.369 10 30 ACEELP [NH3+]CC#CC[N@@H+]1CCOCC12CCC2 717498392 573581198 /nfs/dbraw/zinc/58/11/98/573581198.db2.gz RRKGATPAOKAMEZ-UHFFFAOYSA-N 2 2 194.278 0.203 10 30 ACEELP [NH3+]CC#CC[N@H+]1CCOCC12CCC2 717498392 573581206 /nfs/dbraw/zinc/58/12/06/573581206.db2.gz RRKGATPAOKAMEZ-UHFFFAOYSA-N 2 2 194.278 0.203 10 30 ACEELP C#CC[N@@H+](CCC)CC1([NH3+])CC1 130450050 573582808 /nfs/dbraw/zinc/58/28/08/573582808.db2.gz ODVWSJDXQKCMOI-UHFFFAOYSA-N 2 2 166.268 0.823 10 30 ACEELP C#CC[N@H+](CCC)CC1([NH3+])CC1 130450050 573582814 /nfs/dbraw/zinc/58/28/14/573582814.db2.gz ODVWSJDXQKCMOI-UHFFFAOYSA-N 2 2 166.268 0.823 10 30 ACEELP C#CC[N@@H+](CCC)C[C@@H]([NH3+])COC 130447612 573587000 /nfs/dbraw/zinc/58/70/00/573587000.db2.gz CHJGFFWMFUOTQN-SNVBAGLBSA-N 2 2 184.283 0.305 10 30 ACEELP C#CC[N@H+](CCC)C[C@@H]([NH3+])COC 130447612 573587005 /nfs/dbraw/zinc/58/70/05/573587005.db2.gz CHJGFFWMFUOTQN-SNVBAGLBSA-N 2 2 184.283 0.305 10 30 ACEELP C=CC[NH2+][C@H]1CC[NH2+]C1 86724215 573595080 /nfs/dbraw/zinc/59/50/80/573595080.db2.gz VERCIWDUVDYNKC-ZETCQYMHSA-N 2 2 126.203 0.124 10 30 ACEELP C=C[C@H](C)[NH2+][C@@H]1CCC[N@H+](CCO)C1 308645307 573598777 /nfs/dbraw/zinc/59/87/77/573598777.db2.gz HEEUGEMDFZALCE-WDEREUQCSA-N 2 2 198.310 0.607 10 30 ACEELP C=C[C@H](C)[NH2+][C@@H]1CCC[N@@H+](CCO)C1 308645307 573598793 /nfs/dbraw/zinc/59/87/93/573598793.db2.gz HEEUGEMDFZALCE-WDEREUQCSA-N 2 2 198.310 0.607 10 30 ACEELP C[C@@H]1C[C@H]([NH3+])[C@H](C#N)[C@@H](C)[N@@H+]1C 259616243 573598824 /nfs/dbraw/zinc/59/88/24/573598824.db2.gz HNMAXXVLTWCYLR-BGZDPUMWSA-N 2 2 167.256 0.566 10 30 ACEELP C[C@@H]1C[C@H]([NH3+])[C@H](C#N)[C@@H](C)[N@H+]1C 259616243 573598828 /nfs/dbraw/zinc/59/88/28/573598828.db2.gz HNMAXXVLTWCYLR-BGZDPUMWSA-N 2 2 167.256 0.566 10 30 ACEELP C=C[C@H](C)[NH2+][C@H]1CCC[N@H+](CCO)C1 308645306 573601100 /nfs/dbraw/zinc/60/11/00/573601100.db2.gz HEEUGEMDFZALCE-QWRGUYRKSA-N 2 2 198.310 0.607 10 30 ACEELP C=C[C@H](C)[NH2+][C@H]1CCC[N@@H+](CCO)C1 308645306 573601109 /nfs/dbraw/zinc/60/11/09/573601109.db2.gz HEEUGEMDFZALCE-QWRGUYRKSA-N 2 2 198.310 0.607 10 30 ACEELP C[C@H]1[C@H](C#N)[C@@H]([NH3+])C[C@@H](C)[N@H+]1C 259616251 573603058 /nfs/dbraw/zinc/60/30/58/573603058.db2.gz HNMAXXVLTWCYLR-XGEHTFHBSA-N 2 2 167.256 0.566 10 30 ACEELP C[C@H]1[C@H](C#N)[C@@H]([NH3+])C[C@@H](C)[N@@H+]1C 259616251 573603060 /nfs/dbraw/zinc/60/30/60/573603060.db2.gz HNMAXXVLTWCYLR-XGEHTFHBSA-N 2 2 167.256 0.566 10 30 ACEELP C[C@H]1[C@@H](C#N)[C@@H]([NH3+])C[C@@H](C)[N@H+]1C 259616249 573603814 /nfs/dbraw/zinc/60/38/14/573603814.db2.gz HNMAXXVLTWCYLR-XAVMHZPKSA-N 2 2 167.256 0.566 10 30 ACEELP C[C@H]1[C@@H](C#N)[C@@H]([NH3+])C[C@@H](C)[N@@H+]1C 259616249 573603820 /nfs/dbraw/zinc/60/38/20/573603820.db2.gz HNMAXXVLTWCYLR-XAVMHZPKSA-N 2 2 167.256 0.566 10 30 ACEELP C[C@@H]1C[C@H]([NH3+])[C@@H](C#N)[C@@H](C)[N@@H+]1C 259616246 573604324 /nfs/dbraw/zinc/60/43/24/573604324.db2.gz HNMAXXVLTWCYLR-HXFLIBJXSA-N 2 2 167.256 0.566 10 30 ACEELP C[C@@H]1C[C@H]([NH3+])[C@@H](C#N)[C@@H](C)[N@H+]1C 259616246 573604329 /nfs/dbraw/zinc/60/43/29/573604329.db2.gz HNMAXXVLTWCYLR-HXFLIBJXSA-N 2 2 167.256 0.566 10 30 ACEELP C=C(C)C[N@H+](C)C[C@@H]1C[NH2+]CCO1 126674601 573624765 /nfs/dbraw/zinc/62/47/65/573624765.db2.gz QNALWKIRFLMZHP-JTQLQIEISA-N 2 2 184.283 0.483 10 30 ACEELP C[C@@H]([NH2+]CCC#N)[C@H]1CC[NH2+]C1 400432008 573626282 /nfs/dbraw/zinc/62/62/82/573626282.db2.gz KGKXWZSWOMCEIU-BDAKNGLRSA-N 2 2 167.256 0.488 10 30 ACEELP C=C(Cl)C[NH2+][C@H](C)C1C[NH2+]C1 686248059 573641406 /nfs/dbraw/zinc/64/14/06/573641406.db2.gz OTRFXRODKPNDGL-SSDOTTSWSA-N 2 2 174.675 0.936 10 30 ACEELP C#CCOCC[NH2+][C@H]1C[N@@H+](C)C[C@H]1C 308663027 573649836 /nfs/dbraw/zinc/64/98/36/573649836.db2.gz RBKPGUKHWIOLIT-MNOVXSKESA-N 2 2 196.294 0.176 10 30 ACEELP C#CCOCC[NH2+][C@H]1C[N@H+](C)C[C@H]1C 308663027 573649840 /nfs/dbraw/zinc/64/98/40/573649840.db2.gz RBKPGUKHWIOLIT-MNOVXSKESA-N 2 2 196.294 0.176 10 30 ACEELP C#CCOCC[NH2+][C@@H]1C[N@@H+](C)C[C@H]1C 308663022 573650055 /nfs/dbraw/zinc/65/00/55/573650055.db2.gz RBKPGUKHWIOLIT-GHMZBOCLSA-N 2 2 196.294 0.176 10 30 ACEELP C#CCOCC[NH2+][C@@H]1C[N@H+](C)C[C@H]1C 308663022 573650061 /nfs/dbraw/zinc/65/00/61/573650061.db2.gz RBKPGUKHWIOLIT-GHMZBOCLSA-N 2 2 196.294 0.176 10 30 ACEELP C#CCOCC[NH2+][C@H]1C[N@@H+](C)C[C@@H]1C 308663030 573650716 /nfs/dbraw/zinc/65/07/16/573650716.db2.gz RBKPGUKHWIOLIT-QWRGUYRKSA-N 2 2 196.294 0.176 10 30 ACEELP C#CCOCC[NH2+][C@H]1C[N@H+](C)C[C@@H]1C 308663030 573650721 /nfs/dbraw/zinc/65/07/21/573650721.db2.gz RBKPGUKHWIOLIT-QWRGUYRKSA-N 2 2 196.294 0.176 10 30 ACEELP C[N@@H+]1CCC[C@H]([NH2+]CCCS)C1 258836314 573651195 /nfs/dbraw/zinc/65/11/95/573651195.db2.gz HQFSEKGWCFKDRB-VIFPVBQESA-N 2 2 188.340 0.990 10 30 ACEELP C[N@H+]1CCC[C@H]([NH2+]CCCS)C1 258836314 573651198 /nfs/dbraw/zinc/65/11/98/573651198.db2.gz HQFSEKGWCFKDRB-VIFPVBQESA-N 2 2 188.340 0.990 10 30 ACEELP C[NH+](C)[C@H](C=O)[C@H]1CC[N@H+](C)C1 259543430 573652473 /nfs/dbraw/zinc/65/24/73/573652473.db2.gz NWXZIZWLHSSMGB-DTWKUNHWSA-N 2 2 170.256 0.067 10 30 ACEELP C[NH+](C)[C@H](C=O)[C@H]1CC[N@@H+](C)C1 259543430 573652478 /nfs/dbraw/zinc/65/24/78/573652478.db2.gz NWXZIZWLHSSMGB-DTWKUNHWSA-N 2 2 170.256 0.067 10 30 ACEELP C[NH+](C)[C@H](C=O)[C@@H]1CC[N@H+](C)C1 259543434 573652524 /nfs/dbraw/zinc/65/25/24/573652524.db2.gz NWXZIZWLHSSMGB-RKDXNWHRSA-N 2 2 170.256 0.067 10 30 ACEELP C[NH+](C)[C@H](C=O)[C@@H]1CC[N@@H+](C)C1 259543434 573652528 /nfs/dbraw/zinc/65/25/28/573652528.db2.gz NWXZIZWLHSSMGB-RKDXNWHRSA-N 2 2 170.256 0.067 10 30 ACEELP C[NH+](C)[C@@H](C=O)[C@@H]1CC[N@H+](C)C1 259543427 573654113 /nfs/dbraw/zinc/65/41/13/573654113.db2.gz NWXZIZWLHSSMGB-BDAKNGLRSA-N 2 2 170.256 0.067 10 30 ACEELP C[NH+](C)[C@@H](C=O)[C@@H]1CC[N@@H+](C)C1 259543427 573654119 /nfs/dbraw/zinc/65/41/19/573654119.db2.gz NWXZIZWLHSSMGB-BDAKNGLRSA-N 2 2 170.256 0.067 10 30 ACEELP C=C[C@@H](CO)[NH2+]Cc1c[nH+]c(CC)[nH]1 717525627 573670439 /nfs/dbraw/zinc/67/04/39/573670439.db2.gz PEYBARUHNSBIOS-QMMMGPOBSA-N 2 2 195.266 0.609 10 30 ACEELP C[N@H+](CC#CC(C)(C)C)C[C@@H](O)C[NH3+] 308667369 573670912 /nfs/dbraw/zinc/67/09/12/573670912.db2.gz TXEYBXWZNAVSIN-JTQLQIEISA-N 2 2 198.310 0.287 10 30 ACEELP C[N@@H+](CC#CC(C)(C)C)C[C@@H](O)C[NH3+] 308667369 573670918 /nfs/dbraw/zinc/67/09/18/573670918.db2.gz TXEYBXWZNAVSIN-JTQLQIEISA-N 2 2 198.310 0.287 10 30 ACEELP C[N@H+](CCCC#N)C[C@@H]1C[NH2+]CCO1 126759769 573672986 /nfs/dbraw/zinc/67/29/86/573672986.db2.gz BMMCYCGGXNOVKB-JTQLQIEISA-N 2 2 197.282 0.210 10 30 ACEELP C[N@@H+](CCCC#N)C[C@@H]1C[NH2+]CCO1 126759769 573672992 /nfs/dbraw/zinc/67/29/92/573672992.db2.gz BMMCYCGGXNOVKB-JTQLQIEISA-N 2 2 197.282 0.210 10 30 ACEELP C=C[C@H](CO)[NH2+]Cc1c[nH+]c(CC)[nH]1 717525626 573673286 /nfs/dbraw/zinc/67/32/86/573673286.db2.gz PEYBARUHNSBIOS-MRVPVSSYSA-N 2 2 195.266 0.609 10 30 ACEELP C[N@H+](CCCC#N)C[C@H]1C[NH2+]CCO1 126759989 573673325 /nfs/dbraw/zinc/67/33/25/573673325.db2.gz BMMCYCGGXNOVKB-SNVBAGLBSA-N 2 2 197.282 0.210 10 30 ACEELP C[N@@H+](CCCC#N)C[C@H]1C[NH2+]CCO1 126759989 573673332 /nfs/dbraw/zinc/67/33/32/573673332.db2.gz BMMCYCGGXNOVKB-SNVBAGLBSA-N 2 2 197.282 0.210 10 30 ACEELP C[C@H]1C[N@H+](CCC#N)CC[C@@H]1[NH3+] 86886710 573675197 /nfs/dbraw/zinc/67/51/97/573675197.db2.gz LJTKRUANKWXUAK-IUCAKERBSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@H]1C[N@@H+](CCC#N)CC[C@@H]1[NH3+] 86886710 573675201 /nfs/dbraw/zinc/67/52/01/573675201.db2.gz LJTKRUANKWXUAK-IUCAKERBSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@@H]1C[N@H+](CCC#N)CC[C@@H]1[NH3+] 86886709 573676491 /nfs/dbraw/zinc/67/64/91/573676491.db2.gz LJTKRUANKWXUAK-BDAKNGLRSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@@H]1C[N@@H+](CCC#N)CC[C@@H]1[NH3+] 86886709 573676501 /nfs/dbraw/zinc/67/65/01/573676501.db2.gz LJTKRUANKWXUAK-BDAKNGLRSA-N 2 2 167.256 0.569 10 30 ACEELP C#CCN(CC)c1cc[nH+]c(C[NH3+])c1 130804429 573676658 /nfs/dbraw/zinc/67/66/58/573676658.db2.gz ZZQVIQHOBQXBDF-UHFFFAOYSA-N 2 2 189.262 1.000 10 30 ACEELP N#CCC1(C[N@H+]2CCC[NH2+]CC2)CC1 83853210 573683902 /nfs/dbraw/zinc/68/39/02/573683902.db2.gz WBIIYRQZKPAXSU-UHFFFAOYSA-N 2 2 193.294 0.976 10 30 ACEELP N#CCC1(C[N@@H+]2CCC[NH2+]CC2)CC1 83853210 573683894 /nfs/dbraw/zinc/68/38/94/573683894.db2.gz WBIIYRQZKPAXSU-UHFFFAOYSA-N 2 2 193.294 0.976 10 30 ACEELP C#CC[N@@H+](C)Cc1cc(C[NH2+]C)no1 130843921 573683201 /nfs/dbraw/zinc/68/32/01/573683201.db2.gz IQRANQRLHFIUPX-UHFFFAOYSA-N 2 2 193.250 0.459 10 30 ACEELP C#CC[N@H+](C)Cc1cc(C[NH2+]C)no1 130843921 573683206 /nfs/dbraw/zinc/68/32/06/573683206.db2.gz IQRANQRLHFIUPX-UHFFFAOYSA-N 2 2 193.250 0.459 10 30 ACEELP Cc1ccc([C@@H]([NH3+])C[NH3+])cc1C#N 238478982 573686929 /nfs/dbraw/zinc/68/69/29/573686929.db2.gz ARXFTCIKTPPYPD-JTQLQIEISA-N 2 2 175.235 0.825 10 30 ACEELP Cc1cc(C#N)c(O)c([C@H]([NH3+])C[NH3+])c1 238478883 573688535 /nfs/dbraw/zinc/68/85/35/573688535.db2.gz UDGSIBLVSLEROJ-SECBINFHSA-N 2 2 191.234 0.531 10 30 ACEELP Cc1cc(C#N)c(O)c([C@@H]([NH3+])C[NH3+])c1 238478733 573689162 /nfs/dbraw/zinc/68/91/62/573689162.db2.gz UDGSIBLVSLEROJ-VIFPVBQESA-N 2 2 191.234 0.531 10 30 ACEELP C#CC[N@@H+](C)[C@@H](CC)C[NH2+]CC 130853403 573690058 /nfs/dbraw/zinc/69/00/58/573690058.db2.gz SCZHOHVOWYCJST-JTQLQIEISA-N 2 2 168.284 0.940 10 30 ACEELP C#CC[N@H+](C)[C@@H](CC)C[NH2+]CC 130853403 573690062 /nfs/dbraw/zinc/69/00/62/573690062.db2.gz SCZHOHVOWYCJST-JTQLQIEISA-N 2 2 168.284 0.940 10 30 ACEELP C[NH2+][C@@H]([C@H]1CC[N@H+](C)C1)C1(C#N)CC1 259168934 573700295 /nfs/dbraw/zinc/70/02/95/573700295.db2.gz DFAPPWJWCIGLEP-UWVGGRQHSA-N 2 2 193.294 0.830 10 30 ACEELP C[NH2+][C@@H]([C@H]1CC[N@@H+](C)C1)C1(C#N)CC1 259168934 573700300 /nfs/dbraw/zinc/70/03/00/573700300.db2.gz DFAPPWJWCIGLEP-UWVGGRQHSA-N 2 2 193.294 0.830 10 30 ACEELP Cc1cc(C#N)ccc1[C@H]([NH3+])C[NH3+] 238483103 573702042 /nfs/dbraw/zinc/70/20/42/573702042.db2.gz VREZZVAOLNJCMJ-SNVBAGLBSA-N 2 2 175.235 0.825 10 30 ACEELP C=C(CC)C[N@H+](C)C[C@@H]1C[NH2+]CCO1 126869897 573702118 /nfs/dbraw/zinc/70/21/18/573702118.db2.gz KUTKJZPTXQHRBI-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=C(CC)C[N@@H+](C)C[C@@H]1C[NH2+]CCO1 126869897 573702120 /nfs/dbraw/zinc/70/21/20/573702120.db2.gz KUTKJZPTXQHRBI-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=C(CC)C[N@H+](C)C[C@H]1C[NH2+]CCO1 126870121 573704586 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183.299 0.057 10 30 ACEELP C=C[C@@H](C)[N@H+](C)C[C@@H]1C[NH2+]CCO1 126908218 573743267 /nfs/dbraw/zinc/74/32/67/573743267.db2.gz ACLBDLCNMDNVLS-ZJUUUORDSA-N 2 2 184.283 0.481 10 30 ACEELP C[C@H]1C[C@H]([NH3+])C[N@@H+](CCCC#N)C1 87041908 573749711 /nfs/dbraw/zinc/74/97/11/573749711.db2.gz ORQKLWLAKAALGX-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP CC#CC[N@@H+]1C[C@@H](C)C[C@H]([NH3+])C1 87042330 573748695 /nfs/dbraw/zinc/74/86/95/573748695.db2.gz HKQDEXDZWXXBMK-UWVGGRQHSA-N 2 2 166.268 0.679 10 30 ACEELP CC#CC[N@H+]1C[C@@H](C)C[C@H]([NH3+])C1 87042330 573748701 /nfs/dbraw/zinc/74/87/01/573748701.db2.gz HKQDEXDZWXXBMK-UWVGGRQHSA-N 2 2 166.268 0.679 10 30 ACEELP C[C@@H]1C[C@@H]([NH3+])C[N@H+](CCCC#N)C1 87041909 573748924 /nfs/dbraw/zinc/74/89/24/573748924.db2.gz ORQKLWLAKAALGX-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H]1C[C@@H]([NH3+])C[N@@H+](CCCC#N)C1 87041909 573748931 /nfs/dbraw/zinc/74/89/31/573748931.db2.gz ORQKLWLAKAALGX-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP 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CC[C@@H]1C[C@@H]([NH3+])[C@@H](C#N)C[N@@H+]1C 259564946 573759133 /nfs/dbraw/zinc/75/91/33/573759133.db2.gz CQXPLBQBRHBIGP-DJLDLDEBSA-N 2 2 167.256 0.568 10 30 ACEELP CC[C@@H]1C[C@@H]([NH3+])[C@@H](C#N)C[N@H+]1C 259564946 573759138 /nfs/dbraw/zinc/75/91/38/573759138.db2.gz CQXPLBQBRHBIGP-DJLDLDEBSA-N 2 2 167.256 0.568 10 30 ACEELP C[NH+](C)CC[C@@H]1C[C@@H](C#N)C[NH2+]1 108332354 573761181 /nfs/dbraw/zinc/76/11/81/573761181.db2.gz WEDWTQIBJCBWLB-DTWKUNHWSA-N 2 2 167.256 0.440 10 30 ACEELP C[NH+](C)CC[C@H]1C[C@@H](C#N)C[NH2+]1 108332356 573761490 /nfs/dbraw/zinc/76/14/90/573761490.db2.gz WEDWTQIBJCBWLB-IUCAKERBSA-N 2 2 167.256 0.440 10 30 ACEELP Cc1c(C[C@H]([NH3+])C#N)[nH+]c2n1CCC2 259620335 573762889 /nfs/dbraw/zinc/76/28/89/573762889.db2.gz HFMCOOSTMOBFDD-QMMMGPOBSA-N 2 2 190.250 0.531 10 30 ACEELP Cc1c(C[C@@H]([NH3+])C#N)[nH+]c2n1CCC2 259620332 573764585 /nfs/dbraw/zinc/76/45/85/573764585.db2.gz HFMCOOSTMOBFDD-MRVPVSSYSA-N 2 2 190.250 0.531 10 30 ACEELP 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573917511 /nfs/dbraw/zinc/91/75/11/573917511.db2.gz HIIJVYLOILAZFL-JTQLQIEISA-N 2 2 181.283 0.831 10 30 ACEELP Cc1[nH]c(C[C@H]([NH3+])C#N)[nH+]c1C 259583256 573924868 /nfs/dbraw/zinc/92/48/68/573924868.db2.gz FMXCBFYBWKRYTQ-ZETCQYMHSA-N 2 2 164.212 0.420 10 30 ACEELP C[C@H](C#N)C[NH2+]CCn1cc[nH+]c1 42237688 573928865 /nfs/dbraw/zinc/92/88/65/573928865.db2.gz XUYMJXGTVRUDMC-SECBINFHSA-N 2 2 178.239 0.632 10 30 ACEELP C[NH+](C)CC[NH2+]CCCCC#N 42222134 573931791 /nfs/dbraw/zinc/93/17/91/573931791.db2.gz ODGJRCKLRLBBLW-UHFFFAOYSA-N 2 2 169.272 0.831 10 30 ACEELP C#CC[N@@H+](C)C[C@@]1(COC)CC[NH2+]C1 308468951 573939648 /nfs/dbraw/zinc/93/96/48/573939648.db2.gz HYPBWFMEBBPBLF-LLVKDONJSA-N 2 2 196.294 0.178 10 30 ACEELP C#CC[N@H+](C)C[C@@]1(COC)CC[NH2+]C1 308468951 573939657 /nfs/dbraw/zinc/93/96/57/573939657.db2.gz HYPBWFMEBBPBLF-LLVKDONJSA-N 2 2 196.294 0.178 10 30 ACEELP C[C@H](C#N)C[NH2+]CCc1[nH+]ccn1C 45134416 573949620 /nfs/dbraw/zinc/94/96/20/573949620.db2.gz LOXHEHVMVGNQAP-SECBINFHSA-N 2 2 192.266 0.712 10 30 ACEELP C[C@H](C#N)C[NH2+]C[C@@H](C)[NH+](C)C 45107515 573950104 /nfs/dbraw/zinc/95/01/04/573950104.db2.gz WURXIBZAIGAQAG-RKDXNWHRSA-N 2 2 169.272 0.686 10 30 ACEELP N#Cc1ccccc1NC[C@@H]([NH3+])C[NH3+] 259029093 573965288 /nfs/dbraw/zinc/96/52/88/573965288.db2.gz STVBBZPLKWKVLI-VIFPVBQESA-N 2 2 190.250 0.256 10 30 ACEELP C[NH2+][C@](C)(C#N)CCC[NH+](C)C 45308256 573970521 /nfs/dbraw/zinc/97/05/21/573970521.db2.gz OWTTWMGMKYBOFG-VIFPVBQESA-N 2 2 169.272 0.830 10 30 ACEELP C[C@]([NH3+])(C#N)CCCn1cc[nH+]c1 45321492 573974514 /nfs/dbraw/zinc/97/45/14/573974514.db2.gz FPSOMQMVBTVRGZ-SECBINFHSA-N 2 2 178.239 0.904 10 30 ACEELP C[N@@H+]1CC[C@H]([NH2+]CCCC#N)C1 42547454 573980750 /nfs/dbraw/zinc/98/07/50/573980750.db2.gz KQZHMFPBNBCAAQ-VIFPVBQESA-N 2 2 167.256 0.584 10 30 ACEELP C[N@H+]1CC[C@H]([NH2+]CCCC#N)C1 42547454 573980754 /nfs/dbraw/zinc/98/07/54/573980754.db2.gz KQZHMFPBNBCAAQ-VIFPVBQESA-N 2 2 167.256 0.584 10 30 ACEELP 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/nfs/dbraw/zinc/03/03/44/574030344.db2.gz RLSZIVZTIZJDLR-VHSXEESVSA-N 2 2 193.294 0.830 10 30 ACEELP CC1(C)[C@H]2C[NH2+]C[C@@H]2C[N@@H+]1CCC#N 85289152 574030553 /nfs/dbraw/zinc/03/05/53/574030553.db2.gz RLSZIVZTIZJDLR-ZJUUUORDSA-N 2 2 193.294 0.830 10 30 ACEELP CC1(C)[C@H]2C[NH2+]C[C@@H]2C[N@H+]1CCC#N 85289152 574030555 /nfs/dbraw/zinc/03/05/55/574030555.db2.gz RLSZIVZTIZJDLR-ZJUUUORDSA-N 2 2 193.294 0.830 10 30 ACEELP CC1(C)[C@H]2C[NH2+]C[C@H]2C[N@@H+]1CCC#N 85289158 574030727 /nfs/dbraw/zinc/03/07/27/574030727.db2.gz RLSZIVZTIZJDLR-UWVGGRQHSA-N 2 2 193.294 0.830 10 30 ACEELP CC1(C)[C@H]2C[NH2+]C[C@H]2C[N@H+]1CCC#N 85289158 574030729 /nfs/dbraw/zinc/03/07/29/574030729.db2.gz RLSZIVZTIZJDLR-UWVGGRQHSA-N 2 2 193.294 0.830 10 30 ACEELP C=CCCOCC[NH2+][C@H]1CC[NH2+]C1 231799588 487078479 /nfs/dbraw/zinc/07/84/79/487078479.db2.gz AKWLWAJOXKXBQR-JTQLQIEISA-N 2 2 184.283 0.531 10 30 ACEELP C=CCCOCC[NH2+][C@@H]1CC[NH2+]C1 231799586 487078561 /nfs/dbraw/zinc/07/85/61/487078561.db2.gz AKWLWAJOXKXBQR-SNVBAGLBSA-N 2 2 184.283 0.531 10 30 ACEELP C=CCOCC[NH2+][C@@H]1CC[NH2+]C1 379325182 487238467 /nfs/dbraw/zinc/23/84/67/487238467.db2.gz BDHCKBLZSXXQKD-SECBINFHSA-N 2 2 170.256 0.141 10 30 ACEELP C=CCOCC[NH2+][C@H]1CC[NH2+]C1 379325183 487238547 /nfs/dbraw/zinc/23/85/47/487238547.db2.gz BDHCKBLZSXXQKD-VIFPVBQESA-N 2 2 170.256 0.141 10 30 ACEELP C=CCC[NH2+][C@H]1CC[N@@H+](CCOC)C1 382050167 487249112 /nfs/dbraw/zinc/24/91/12/487249112.db2.gz MIDYLMAPBFRIEY-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=CCC[NH2+][C@H]1CC[N@H+](CCOC)C1 382050167 487249113 /nfs/dbraw/zinc/24/91/13/487249113.db2.gz MIDYLMAPBFRIEY-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=CCC[NH2+][C@@H]1CC[N@@H+](CCOC)C1 382049896 487249400 /nfs/dbraw/zinc/24/94/00/487249400.db2.gz MIDYLMAPBFRIEY-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=CCC[NH2+][C@@H]1CC[N@H+](CCOC)C1 382049896 487249404 /nfs/dbraw/zinc/24/94/04/487249404.db2.gz MIDYLMAPBFRIEY-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=C(C)C[N@@H+]1CC[C@@H]1C[NH3+] 757142754 582463017 /nfs/dbraw/zinc/46/30/17/582463017.db2.gz FMHASHYREPYCIN-MRVPVSSYSA-N 2 2 140.230 0.596 10 30 ACEELP C=CCC[N@H+]1CC[C@H]1C[NH3+] 757141012 582462155 /nfs/dbraw/zinc/46/21/55/582462155.db2.gz CMOCBMDENJLVSD-QMMMGPOBSA-N 2 2 140.230 0.596 10 30 ACEELP C=CCC[N@@H+]1CC[C@H]1C[NH3+] 757141012 582462157 /nfs/dbraw/zinc/46/21/57/582462157.db2.gz CMOCBMDENJLVSD-QMMMGPOBSA-N 2 2 140.230 0.596 10 30 ACEELP C=CCC[N@H+]1CC[C@@H]1C[NH3+] 757141005 582462541 /nfs/dbraw/zinc/46/25/41/582462541.db2.gz CMOCBMDENJLVSD-MRVPVSSYSA-N 2 2 140.230 0.596 10 30 ACEELP C=CCC[N@@H+]1CC[C@@H]1C[NH3+] 757141005 582462543 /nfs/dbraw/zinc/46/25/43/582462543.db2.gz CMOCBMDENJLVSD-MRVPVSSYSA-N 2 2 140.230 0.596 10 30 ACEELP C=C(C)C[N@H+]1CC[C@@H]1C[NH3+] 757142754 582463018 /nfs/dbraw/zinc/46/30/18/582463018.db2.gz FMHASHYREPYCIN-MRVPVSSYSA-N 2 2 140.230 0.596 10 30 ACEELP C=C(C)C[N@@H+]1CC[C@H]1C[NH3+] 757142763 582462969 /nfs/dbraw/zinc/46/29/69/582462969.db2.gz FMHASHYREPYCIN-QMMMGPOBSA-N 2 2 140.230 0.596 10 30 ACEELP C=C(C)C[N@H+]1CC[C@H]1C[NH3+] 757142763 582462971 /nfs/dbraw/zinc/46/29/71/582462971.db2.gz FMHASHYREPYCIN-QMMMGPOBSA-N 2 2 140.230 0.596 10 30 ACEELP C=CCCC[N@H+]1CC[C@H]1C[NH3+] 757146276 582465259 /nfs/dbraw/zinc/46/52/59/582465259.db2.gz PTLUKQHCIQTUAM-VIFPVBQESA-N 2 2 154.257 0.986 10 30 ACEELP C=CCCC[N@@H+]1CC[C@H]1C[NH3+] 757146276 582465260 /nfs/dbraw/zinc/46/52/60/582465260.db2.gz PTLUKQHCIQTUAM-VIFPVBQESA-N 2 2 154.257 0.986 10 30 ACEELP C=CCCC[N@H+]1CC[C@@H]1C[NH3+] 757146271 582465381 /nfs/dbraw/zinc/46/53/81/582465381.db2.gz PTLUKQHCIQTUAM-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP C=CCCC[N@@H+]1CC[C@@H]1C[NH3+] 757146271 582465383 /nfs/dbraw/zinc/46/53/83/582465383.db2.gz PTLUKQHCIQTUAM-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP C=C(C)C[C@@H](CO)[NH2+]Cc1c[nH+]c[nH]1 895713366 582529907 /nfs/dbraw/zinc/52/99/07/582529907.db2.gz OSVBFZMMVATFKG-VIFPVBQESA-N 2 2 195.266 0.826 10 30 ACEELP C=C(C)C[C@H](CO)[NH2+]Cc1c[nH+]c[nH]1 895713365 582530346 /nfs/dbraw/zinc/53/03/46/582530346.db2.gz OSVBFZMMVATFKG-SECBINFHSA-N 2 2 195.266 0.826 10 30 ACEELP C=CCO[NH+]=C(C)c1c[nH]c(N)[nH+]1 901248755 582581125 /nfs/dbraw/zinc/58/11/25/582581125.db2.gz INIISPINDQFDRT-UHFFFAOYSA-N 2 2 180.211 0.919 10 30 ACEELP C#CC[NH+](CC#C)CCn1cc[nH+]c1 766249663 582827467 /nfs/dbraw/zinc/82/74/67/582827467.db2.gz OCLHQRJTNWXFFP-UHFFFAOYSA-N 2 2 187.246 0.452 10 30 ACEELP C#CC[N@H+](C)CCn1cc[nH+]c1 792301446 582917120 /nfs/dbraw/zinc/91/71/20/582917120.db2.gz IDJVQWGPNRAZRF-UHFFFAOYSA-N 2 2 163.224 0.448 10 30 ACEELP C#CC[N@@H+](C)CCn1cc[nH+]c1 792301446 582917123 /nfs/dbraw/zinc/91/71/23/582917123.db2.gz IDJVQWGPNRAZRF-UHFFFAOYSA-N 2 2 163.224 0.448 10 30 ACEELP C#CC[N@H+](CC)CCc1c[nH+]cn1C 809577650 582961451 /nfs/dbraw/zinc/96/14/51/582961451.db2.gz YCAODEDLNZUVST-UHFFFAOYSA-N 2 2 191.278 0.918 10 30 ACEELP C#CC[N@@H+](CC)CCc1c[nH+]cn1C 809577650 582961455 /nfs/dbraw/zinc/96/14/55/582961455.db2.gz YCAODEDLNZUVST-UHFFFAOYSA-N 2 2 191.278 0.918 10 30 ACEELP C#CCC[N@@H+]1CCn2c[nH+]cc2C1 852064952 583204128 /nfs/dbraw/zinc/20/41/28/583204128.db2.gz GBVMXWFNSCRNCF-UHFFFAOYSA-N 2 2 175.235 0.722 10 30 ACEELP C#CCC[N@H+]1CCn2c[nH+]cc2C1 852064952 583204132 /nfs/dbraw/zinc/20/41/32/583204132.db2.gz GBVMXWFNSCRNCF-UHFFFAOYSA-N 2 2 175.235 0.722 10 30 ACEELP C=CC[N@@H+]1CCC[C@@H]2[NH2+]CC[C@@H]21 866719776 583332240 /nfs/dbraw/zinc/33/22/40/583332240.db2.gz DBBLOZIBOPAGNU-UWVGGRQHSA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@H+]1CCC[C@@H]2[NH2+]CC[C@@H]21 866719776 583332243 /nfs/dbraw/zinc/33/22/43/583332243.db2.gz DBBLOZIBOPAGNU-UWVGGRQHSA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@@H+]1CCC[C@H]2[NH2+]CC[C@@H]21 866719778 583332337 /nfs/dbraw/zinc/33/23/37/583332337.db2.gz DBBLOZIBOPAGNU-ZJUUUORDSA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@H+]1CCC[C@H]2[NH2+]CC[C@@H]21 866719778 583332339 /nfs/dbraw/zinc/33/23/39/583332339.db2.gz DBBLOZIBOPAGNU-ZJUUUORDSA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@@H+]1CCC[C@H]2[NH2+]CC[C@H]21 866719775 583332523 /nfs/dbraw/zinc/33/25/23/583332523.db2.gz DBBLOZIBOPAGNU-NXEZZACHSA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@H+]1CCC[C@H]2[NH2+]CC[C@H]21 866719775 583332525 /nfs/dbraw/zinc/33/25/25/583332525.db2.gz DBBLOZIBOPAGNU-NXEZZACHSA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@@H+]1CCC[C@@H]2[NH2+]CC[C@H]21 866719777 583332563 /nfs/dbraw/zinc/33/25/63/583332563.db2.gz DBBLOZIBOPAGNU-VHSXEESVSA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@H+]1CCC[C@@H]2[NH2+]CC[C@H]21 866719777 583332565 /nfs/dbraw/zinc/33/25/65/583332565.db2.gz DBBLOZIBOPAGNU-VHSXEESVSA-N 2 2 166.268 0.999 10 30 ACEELP C#CC[N@@H+](C)CCc1c[nH+]cn1C 878501895 583412103 /nfs/dbraw/zinc/41/21/03/583412103.db2.gz UXVRELFSGTZTGQ-UHFFFAOYSA-N 2 2 177.251 0.528 10 30 ACEELP C#CC[N@H+](C)CCc1c[nH+]cn1C 878501895 583412106 /nfs/dbraw/zinc/41/21/06/583412106.db2.gz UXVRELFSGTZTGQ-UHFFFAOYSA-N 2 2 177.251 0.528 10 30 ACEELP 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583419880 /nfs/dbraw/zinc/41/98/80/583419880.db2.gz UHVAIOQGARLHNX-MNOVXSKESA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[N@H+]1CC[C@H]2[C@H](CC[NH+]2C)C1 879569698 583419882 /nfs/dbraw/zinc/41/98/82/583419882.db2.gz UHVAIOQGARLHNX-MNOVXSKESA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[NH+]1CC[C@@H]2[C@@H](CC[N@H+]2C)C1 879569700 583420407 /nfs/dbraw/zinc/42/04/07/583420407.db2.gz UHVAIOQGARLHNX-WDEREUQCSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[NH+]1CC[C@@H]2[C@@H](CC[N@@H+]2C)C1 879569700 583420408 /nfs/dbraw/zinc/42/04/08/583420408.db2.gz UHVAIOQGARLHNX-WDEREUQCSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[N@@H+]1CC[C@@H]2[C@@H](CC[NH+]2C)C1 879569700 583420409 /nfs/dbraw/zinc/42/04/09/583420409.db2.gz UHVAIOQGARLHNX-WDEREUQCSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[N@H+]1CC[C@@H]2[C@@H](CC[NH+]2C)C1 879569700 583420410 /nfs/dbraw/zinc/42/04/10/583420410.db2.gz UHVAIOQGARLHNX-WDEREUQCSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[NH+]1CC[C@H]2[C@@H](CC[N@H+]2C)C1 879569699 583420429 /nfs/dbraw/zinc/42/04/29/583420429.db2.gz UHVAIOQGARLHNX-QWRGUYRKSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[NH+]1CC[C@H]2[C@@H](CC[N@@H+]2C)C1 879569699 583420430 /nfs/dbraw/zinc/42/04/30/583420430.db2.gz UHVAIOQGARLHNX-QWRGUYRKSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[N@@H+]1CC[C@H]2[C@@H](CC[NH+]2C)C1 879569699 583420431 /nfs/dbraw/zinc/42/04/31/583420431.db2.gz UHVAIOQGARLHNX-QWRGUYRKSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[N@H+]1CC[C@H]2[C@@H](CC[NH+]2C)C1 879569699 583420432 /nfs/dbraw/zinc/42/04/32/583420432.db2.gz UHVAIOQGARLHNX-QWRGUYRKSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[NH+]1CC[C@@H]2[C@H](CC[N@H+]2C)C1 879569697 583420763 /nfs/dbraw/zinc/42/07/63/583420763.db2.gz UHVAIOQGARLHNX-GHMZBOCLSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[NH+]1CC[C@@H]2[C@H](CC[N@@H+]2C)C1 879569697 583420765 /nfs/dbraw/zinc/42/07/65/583420765.db2.gz UHVAIOQGARLHNX-GHMZBOCLSA-N 2 2 178.279 0.646 10 30 ACEELP C#CC[N@@H+]1CC[C@@H]2[C@H](CC[NH+]2C)C1 879569697 583420768 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DZRPPTUGTNWRKV-LLVKDONJSA-N 2 2 196.294 0.625 10 30 ACEELP C=CC[N@@H+](C[C@H]1C[NH2+]CCO1)C1CC1 131640783 491034957 /nfs/dbraw/zinc/03/49/57/491034957.db2.gz DZRPPTUGTNWRKV-LLVKDONJSA-N 2 2 196.294 0.625 10 30 ACEELP C=CC[N@H+](C[C@@H]1C[NH2+]CCO1)C1CC1 131640611 491034979 /nfs/dbraw/zinc/03/49/79/491034979.db2.gz DZRPPTUGTNWRKV-NSHDSACASA-N 2 2 196.294 0.625 10 30 ACEELP C=CC[N@@H+](C[C@@H]1C[NH2+]CCO1)C1CC1 131640611 491034980 /nfs/dbraw/zinc/03/49/80/491034980.db2.gz DZRPPTUGTNWRKV-NSHDSACASA-N 2 2 196.294 0.625 10 30 ACEELP C=C[C@H](CO)[NH2+]Cc1[nH]c(C)[nH+]c1C 724787580 698077681 /nfs/dbraw/zinc/07/76/81/698077681.db2.gz ZWJRQCMZBODQAI-SECBINFHSA-N 2 2 195.266 0.663 10 30 ACEELP C[NH+](C)C1CC[NH+](C[C@@H]2CO2)CC1 36192020 343141739 /nfs/dbraw/zinc/14/17/39/343141739.db2.gz ZEUYZHMQQXGOHM-SNVBAGLBSA-N 2 2 184.283 0.411 10 30 ACEELP C[C@H]1CSC(N[C@H]2CC[N@H+](C)C2)=[NH+]1 42548623 343246156 /nfs/dbraw/zinc/24/61/56/343246156.db2.gz CKRNDXGHOAMEBV-YUMQZZPRSA-N 2 2 199.323 0.771 10 30 ACEELP C[C@H]1CSC(N[C@H]2CC[N@@H+](C)C2)=[NH+]1 42548623 343246157 /nfs/dbraw/zinc/24/61/57/343246157.db2.gz CKRNDXGHOAMEBV-YUMQZZPRSA-N 2 2 199.323 0.771 10 30 ACEELP C[C@H]1CSC(N[C@@H]2CC[N@H+](C)C2)=[NH+]1 42548617 343246046 /nfs/dbraw/zinc/24/60/46/343246046.db2.gz CKRNDXGHOAMEBV-JGVFFNPUSA-N 2 2 199.323 0.771 10 30 ACEELP C[C@H]1CSC(N[C@@H]2CC[N@@H+](C)C2)=[NH+]1 42548617 343246048 /nfs/dbraw/zinc/24/60/48/343246048.db2.gz CKRNDXGHOAMEBV-JGVFFNPUSA-N 2 2 199.323 0.771 10 30 ACEELP C[C@H](C#N)[NH+]1CCC(C[NH3+])CC1 44514568 343267277 /nfs/dbraw/zinc/26/72/77/343267277.db2.gz ZGOITUXNGBIZGM-MRVPVSSYSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@H](CC#N)[N@@H+]1CC[C@H](C[NH3+])C1 50249313 343280628 /nfs/dbraw/zinc/28/06/28/343280628.db2.gz SVVTUILLDQPANT-RKDXNWHRSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@H](CC#N)[N@H+]1CC[C@H](C[NH3+])C1 50249313 343280629 /nfs/dbraw/zinc/28/06/29/343280629.db2.gz SVVTUILLDQPANT-RKDXNWHRSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@H](C#N)C[N@@H+]1CC[C@H](C[NH3+])C1 50249272 343280654 /nfs/dbraw/zinc/28/06/54/343280654.db2.gz LHDOXPJXCITPGW-RKDXNWHRSA-N 2 2 167.256 0.427 10 30 ACEELP C[C@H](C#N)C[N@H+]1CC[C@H](C[NH3+])C1 50249272 343280655 /nfs/dbraw/zinc/28/06/55/343280655.db2.gz LHDOXPJXCITPGW-RKDXNWHRSA-N 2 2 167.256 0.427 10 30 ACEELP Cc1[nH+]cn(C[C@H]([NH3+])C#N)c1C 51928043 343296555 /nfs/dbraw/zinc/29/65/55/343296555.db2.gz SHJSQCDLLUOLTI-MRVPVSSYSA-N 2 2 164.212 0.351 10 30 ACEELP C[C@H](C#N)C[NH2+]C1CC[NH2+]CC1 54181650 343319742 /nfs/dbraw/zinc/31/97/42/343319742.db2.gz WFTIULXTOPCNGE-MRVPVSSYSA-N 2 2 167.256 0.488 10 30 ACEELP CC#CC[N@@H+]1CC[C@@H](C)[C@H]([NH3+])C1 69720087 343436383 /nfs/dbraw/zinc/43/63/83/343436383.db2.gz HFJOLXHZNOSCEY-NXEZZACHSA-N 2 2 166.268 0.679 10 30 ACEELP CC#CC[N@H+]1CC[C@@H](C)[C@H]([NH3+])C1 69720087 343436384 /nfs/dbraw/zinc/43/63/84/343436384.db2.gz HFJOLXHZNOSCEY-NXEZZACHSA-N 2 2 166.268 0.679 10 30 ACEELP C[C@H](C#N)[N@@H+]1CCC[C@H](CC[NH3+])C1 69724398 343437721 /nfs/dbraw/zinc/43/77/21/343437721.db2.gz VSXVLVCJNZLRNT-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP N#C[C@@H]([NH3+])Cn1c[nH+]c2c1CCCC2 126919709 343800462 /nfs/dbraw/zinc/80/04/62/343800462.db2.gz UYOCNZMTJUYSAQ-MRVPVSSYSA-N 2 2 190.250 0.613 10 30 ACEELP C#CC[NH2+][C@@H]1CC[N@H+](C)[C@@H](C)C1 129697470 343855269 /nfs/dbraw/zinc/85/52/69/343855269.db2.gz STYIDNLTMAFVGI-VHSXEESVSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[NH2+][C@@H]1CC[N@@H+](C)[C@@H](C)C1 129697470 343855270 /nfs/dbraw/zinc/85/52/70/343855270.db2.gz STYIDNLTMAFVGI-VHSXEESVSA-N 2 2 166.268 0.692 10 30 ACEELP N#CCC1(C[N@@H+]2CC[C@H]([NH3+])C2)CC1 130878174 343877057 /nfs/dbraw/zinc/87/70/57/343877057.db2.gz UQZMNSOVJRGWFV-VIFPVBQESA-N 2 2 179.267 0.713 10 30 ACEELP CC#CCn1c[nH+]cc1[C@@H]1CC[NH2+]C1 131492885 343886012 /nfs/dbraw/zinc/88/60/12/343886012.db2.gz ZNIBDUIBZHXZFB-SNVBAGLBSA-N 2 2 189.262 0.983 10 30 ACEELP C#CC[N@@H+](C)C[C@](C)([NH3+])CC 22968954 166017446 /nfs/dbraw/zinc/01/74/46/166017446.db2.gz KVYVYNPYEOMHLY-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP C#CC[N@H+](C)C[C@](C)([NH3+])CC 22968954 166017447 /nfs/dbraw/zinc/01/74/47/166017447.db2.gz KVYVYNPYEOMHLY-SECBINFHSA-N 2 2 154.257 0.679 10 30 ACEELP C#CC[N@@H+](C)C[C@@](C)([NH3+])CC 22968956 166018183 /nfs/dbraw/zinc/01/81/83/166018183.db2.gz KVYVYNPYEOMHLY-VIFPVBQESA-N 2 2 154.257 0.679 10 30 ACEELP C#CC[N@H+](C)C[C@@](C)([NH3+])CC 22968956 166018186 /nfs/dbraw/zinc/01/81/86/166018186.db2.gz KVYVYNPYEOMHLY-VIFPVBQESA-N 2 2 154.257 0.679 10 30 ACEELP C#CC[N@@H+](C)C(C)(C)C[NH3+] 82631562 166018635 /nfs/dbraw/zinc/01/86/35/166018635.db2.gz TYYARTTZEVUISI-UHFFFAOYSA-N 2 2 140.230 0.289 10 30 ACEELP C#CC[N@H+](C)C(C)(C)C[NH3+] 82631562 166018638 /nfs/dbraw/zinc/01/86/38/166018638.db2.gz TYYARTTZEVUISI-UHFFFAOYSA-N 2 2 140.230 0.289 10 30 ACEELP C#CC[NH+]1CCC([NH2+]CC)CC1 37184604 166019347 /nfs/dbraw/zinc/01/93/47/166019347.db2.gz FFXLQXDVSZOHQY-UHFFFAOYSA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[NH+]1CCC([NH2+]CC=C)CC1 37185023 166019753 /nfs/dbraw/zinc/01/97/53/166019753.db2.gz COIXDBMEZKTIBR-UHFFFAOYSA-N 2 2 178.279 0.860 10 30 ACEELP C#CC[NH+]1CCC([NH2+]C)CC1 37509575 166020140 /nfs/dbraw/zinc/02/01/40/166020140.db2.gz GQNPDTGZRUXWII-UHFFFAOYSA-N 2 2 152.241 0.303 10 30 ACEELP C#CC[NH+]1CCC([NH2+]C2CC2)CC1 37183823 166020305 /nfs/dbraw/zinc/02/03/05/166020305.db2.gz YLVFQXWPHKSUHH-UHFFFAOYSA-N 2 2 178.279 0.836 10 30 ACEELP C#CC[NH2+]C[C@@H](C)n1cc[nH+]c1 53520465 166021164 /nfs/dbraw/zinc/02/11/64/166021164.db2.gz WOUNJGLQCIPTDJ-SECBINFHSA-N 2 2 163.224 0.667 10 30 ACEELP C#CC[NH2+]C1CC[NH+](CC#C)CC1 37184890 166021656 /nfs/dbraw/zinc/02/16/56/166021656.db2.gz JMNYFAPPQMZMDJ-UHFFFAOYSA-N 2 2 176.263 0.307 10 30 ACEELP C#CC[NH2+]CCCCn1cc[nH+]c1 50522335 166021677 /nfs/dbraw/zinc/02/16/77/166021677.db2.gz KPJGSSPFQXFRGH-UHFFFAOYSA-N 2 2 177.251 0.886 10 30 ACEELP C#CC[NH2+]CCn1cc[nH+]c1 49857789 166022046 /nfs/dbraw/zinc/02/20/46/166022046.db2.gz OZFPWOWUMWTYAL-UHFFFAOYSA-N 2 2 149.197 0.106 10 30 ACEELP C#CC[NH2+]CCCn1cc[nH+]c1 42222070 166022480 /nfs/dbraw/zinc/02/24/80/166022480.db2.gz YQZGYCHSDDTUOF-UHFFFAOYSA-N 2 2 163.224 0.496 10 30 ACEELP C#CC[NH2+]CCc1[nH+]ccn1C 50522353 166022644 /nfs/dbraw/zinc/02/26/44/166022644.db2.gz OQPNNUXIGCOCGJ-UHFFFAOYSA-N 2 2 163.224 0.185 10 30 ACEELP C#CC[NH2+]Cc1[nH]c[nH+]c1C 54793434 166025013 /nfs/dbraw/zinc/02/50/13/166025013.db2.gz DLRKJVOODHTINK-UHFFFAOYSA-N 2 2 149.197 0.441 10 30 ACEELP C#CC[NH2+]C[C@H](C)n1cc[nH+]c1 53520463 166025350 /nfs/dbraw/zinc/02/53/50/166025350.db2.gz WOUNJGLQCIPTDJ-VIFPVBQESA-N 2 2 163.224 0.667 10 30 ACEELP C#CC[NH2+]Cc1c[nH+]c(C)[nH]1 54797672 166025645 /nfs/dbraw/zinc/02/56/45/166025645.db2.gz LQUXUENTFHHEGE-UHFFFAOYSA-N 2 2 149.197 0.441 10 30 ACEELP C#CC[NH2+]Cc1c[nH+]c[nH]1 54762837 166025689 /nfs/dbraw/zinc/02/56/89/166025689.db2.gz MEIQVBHWZOQRRG-UHFFFAOYSA-N 2 2 135.170 0.133 10 30 ACEELP C#Cc1ccc([C@@H]([NH3+])C[NH3+])cc1 72199982 166042371 /nfs/dbraw/zinc/04/23/71/166042371.db2.gz VMJRMDPBUFTHNC-JTQLQIEISA-N 2 2 160.220 0.626 10 30 ACEELP C#Cc1ccc([C@H]([NH3+])C[NH3+])cc1 72199981 166043151 /nfs/dbraw/zinc/04/31/51/166043151.db2.gz VMJRMDPBUFTHNC-SNVBAGLBSA-N 2 2 160.220 0.626 10 30 ACEELP CC(=[NH2+])NCCCn1cc[nH+]c1 3127030 166058336 /nfs/dbraw/zinc/05/83/36/166058336.db2.gz PBCRXAZEJGORSN-UHFFFAOYSA-N 2 2 166.228 0.650 10 30 ACEELP CNC(=[NH+]C)SCCc1c[nH]c[nH+]1 95540122 166070044 /nfs/dbraw/zinc/07/00/44/166070044.db2.gz FWRXKJLIGYPBLP-UHFFFAOYSA-N 2 2 198.295 0.891 10 30 ACEELP CNC(=[NH+]C)SCCc1c[nH+]c[nH]1 95540122 166070045 /nfs/dbraw/zinc/07/00/45/166070045.db2.gz FWRXKJLIGYPBLP-UHFFFAOYSA-N 2 2 198.295 0.891 10 30 ACEELP CNC(=[NH2+])SCCc1c[nH]c[nH+]1 28234657 166070678 /nfs/dbraw/zinc/07/06/78/166070678.db2.gz XNNCOKZTOXNCQG-UHFFFAOYSA-N 2 2 184.268 0.630 10 30 ACEELP CNC(=[NH2+])SCCc1c[nH+]c[nH]1 28234657 166070679 /nfs/dbraw/zinc/07/06/79/166070679.db2.gz XNNCOKZTOXNCQG-UHFFFAOYSA-N 2 2 184.268 0.630 10 30 ACEELP C=C(C)C[N@H+](C)CC[NH3+] 54418164 166117552 /nfs/dbraw/zinc/11/75/52/166117552.db2.gz JJUZTHOHCOFTOE-UHFFFAOYSA-N 2 2 128.219 0.453 10 30 ACEELP C=C(C)C[N@@H+](C)CC[NH3+] 54418164 166117555 /nfs/dbraw/zinc/11/75/55/166117555.db2.gz JJUZTHOHCOFTOE-UHFFFAOYSA-N 2 2 128.219 0.453 10 30 ACEELP C=C(C)C[N@H+](CC)C[C@H]1C[NH2+]CCO1 43802029 166118355 /nfs/dbraw/zinc/11/83/55/166118355.db2.gz UJDHFPAIDXXZJS-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=C(C)C[N@@H+](CC)C[C@H]1C[NH2+]CCO1 43802029 166118356 /nfs/dbraw/zinc/11/83/56/166118356.db2.gz UJDHFPAIDXXZJS-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=C(C)C[N@H+](CC)CC[NH3+] 20074149 166119261 /nfs/dbraw/zinc/11/92/61/166119261.db2.gz QOAVNWHPAILKLV-UHFFFAOYSA-N 2 2 142.246 0.843 10 30 ACEELP C=C(C)C[N@@H+](CC)CC[NH3+] 20074149 166119264 /nfs/dbraw/zinc/11/92/64/166119264.db2.gz QOAVNWHPAILKLV-UHFFFAOYSA-N 2 2 142.246 0.843 10 30 ACEELP C=C(C)C[N@@H+]1CCC[C@H]([NH3+])C1 41029169 166119478 /nfs/dbraw/zinc/11/94/78/166119478.db2.gz ZIIVKWXDNKCEJA-VIFPVBQESA-N 2 2 154.257 0.986 10 30 ACEELP C=C(C)C[N@H+]1CCC[C@H]([NH3+])C1 41029169 166119481 /nfs/dbraw/zinc/11/94/81/166119481.db2.gz ZIIVKWXDNKCEJA-VIFPVBQESA-N 2 2 154.257 0.986 10 30 ACEELP C=C(C)C[N@@H+]1CCO[C@@H](C[NH3+])C1 82633609 166119550 /nfs/dbraw/zinc/11/95/50/166119550.db2.gz JIAJCIFBSSBWSE-VIFPVBQESA-N 2 2 170.256 0.222 10 30 ACEELP C=C(C)C[N@H+]1CCO[C@@H](C[NH3+])C1 82633609 166119552 /nfs/dbraw/zinc/11/95/52/166119552.db2.gz JIAJCIFBSSBWSE-VIFPVBQESA-N 2 2 170.256 0.222 10 30 ACEELP C=C(C)C[N@@H+]1CCO[C@H](C[NH3+])C1 82633607 166119939 /nfs/dbraw/zinc/11/99/39/166119939.db2.gz JIAJCIFBSSBWSE-SECBINFHSA-N 2 2 170.256 0.222 10 30 ACEELP C=C(C)C[N@H+]1CCO[C@H](C[NH3+])C1 82633607 166119941 /nfs/dbraw/zinc/11/99/41/166119941.db2.gz JIAJCIFBSSBWSE-SECBINFHSA-N 2 2 170.256 0.222 10 30 ACEELP C=C(C)C[N@@H+]1CC[C@H]([NH3+])C1 50242864 166119989 /nfs/dbraw/zinc/11/99/89/166119989.db2.gz KNIANUXXYVNLNI-QMMMGPOBSA-N 2 2 140.230 0.596 10 30 ACEELP C=C(C)C[N@H+]1CC[C@H]([NH3+])C1 50242864 166119991 /nfs/dbraw/zinc/11/99/91/166119991.db2.gz KNIANUXXYVNLNI-QMMMGPOBSA-N 2 2 140.230 0.596 10 30 ACEELP C=C(C)C[N@H+](CC)C[C@@H]1C[NH2+]CCO1 43802026 166120499 /nfs/dbraw/zinc/12/04/99/166120499.db2.gz UJDHFPAIDXXZJS-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=C(C)C[N@@H+](CC)C[C@@H]1C[NH2+]CCO1 43802026 166120503 /nfs/dbraw/zinc/12/05/03/166120503.db2.gz UJDHFPAIDXXZJS-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=C(C)C[N@@H+]1CCC[C@@H]([NH3+])C1 41029170 166121196 /nfs/dbraw/zinc/12/11/96/166121196.db2.gz ZIIVKWXDNKCEJA-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP C=C(C)C[N@H+]1CCC[C@@H]([NH3+])C1 41029170 166121197 /nfs/dbraw/zinc/12/11/97/166121197.db2.gz ZIIVKWXDNKCEJA-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP C=C(C)C[N@@H+]1CC[C@@H]([NH3+])C1 50242865 166121273 /nfs/dbraw/zinc/12/12/73/166121273.db2.gz KNIANUXXYVNLNI-MRVPVSSYSA-N 2 2 140.230 0.596 10 30 ACEELP C=C(C)C[N@H+]1CC[C@@H]([NH3+])C1 50242865 166121274 /nfs/dbraw/zinc/12/12/74/166121274.db2.gz KNIANUXXYVNLNI-MRVPVSSYSA-N 2 2 140.230 0.596 10 30 ACEELP C=C(C)C[NH2+][C@H]1CC[N@@H+](C)C1 51753453 166121996 /nfs/dbraw/zinc/12/19/96/166121996.db2.gz QQGYMQWQGNCJBL-VIFPVBQESA-N 2 2 154.257 0.856 10 30 ACEELP C=C(C)C[NH2+][C@H]1CC[N@H+](C)C1 51753453 166121998 /nfs/dbraw/zinc/12/19/98/166121998.db2.gz QQGYMQWQGNCJBL-VIFPVBQESA-N 2 2 154.257 0.856 10 30 ACEELP C=C(C)C[NH2+][C@@H]1CC[N@@H+](C)C1 51753451 166122084 /nfs/dbraw/zinc/12/20/84/166122084.db2.gz QQGYMQWQGNCJBL-SECBINFHSA-N 2 2 154.257 0.856 10 30 ACEELP C=C(C)C[NH2+][C@@H]1CC[N@H+](C)C1 51753451 166122087 /nfs/dbraw/zinc/12/20/87/166122087.db2.gz QQGYMQWQGNCJBL-SECBINFHSA-N 2 2 154.257 0.856 10 30 ACEELP C=C(C)C[NH2+]CC[NH+](C)C 41582449 166123246 /nfs/dbraw/zinc/12/32/46/166123246.db2.gz GXFCJDZWMPPFMF-UHFFFAOYSA-N 2 2 142.246 0.714 10 30 ACEELP C=CC[N@@H+](C)[C@H](C)C[NH3+] 77260126 166171845 /nfs/dbraw/zinc/17/18/45/166171845.db2.gz HBKZTIGMCRTHOO-SSDOTTSWSA-N 2 2 128.219 0.451 10 30 ACEELP C=CC[N@H+](C)[C@H](C)C[NH3+] 77260126 166171848 /nfs/dbraw/zinc/17/18/48/166171848.db2.gz HBKZTIGMCRTHOO-SSDOTTSWSA-N 2 2 128.219 0.451 10 30 ACEELP C=CC[N@@H+](C)CC[NH2+]CCOC 52144922 166172885 /nfs/dbraw/zinc/17/28/85/166172885.db2.gz GSXDNDOQRDJXEF-UHFFFAOYSA-N 2 2 172.272 0.340 10 30 ACEELP C=CC[N@H+](C)CC[NH2+]CCOC 52144922 166172889 /nfs/dbraw/zinc/17/28/89/166172889.db2.gz GSXDNDOQRDJXEF-UHFFFAOYSA-N 2 2 172.272 0.340 10 30 ACEELP C=CC[N@@H+](C)[C@@H](C)C[NH3+] 77260125 166173469 /nfs/dbraw/zinc/17/34/69/166173469.db2.gz HBKZTIGMCRTHOO-ZETCQYMHSA-N 2 2 128.219 0.451 10 30 ACEELP C=CC[N@H+](C)[C@@H](C)C[NH3+] 77260125 166173470 /nfs/dbraw/zinc/17/34/70/166173470.db2.gz HBKZTIGMCRTHOO-ZETCQYMHSA-N 2 2 128.219 0.451 10 30 ACEELP C=CC[N@H+](CC)CC[NH3+] 60019096 166173920 /nfs/dbraw/zinc/17/39/20/166173920.db2.gz LTLZPWSZBZAJGX-UHFFFAOYSA-N 2 2 128.219 0.453 10 30 ACEELP C=CC[N@@H+](CC)CC[NH3+] 60019096 166173922 /nfs/dbraw/zinc/17/39/22/166173922.db2.gz LTLZPWSZBZAJGX-UHFFFAOYSA-N 2 2 128.219 0.453 10 30 ACEELP C=CC[N@H+](C)CC[NH3+] 49804385 166174463 /nfs/dbraw/zinc/17/44/63/166174463.db2.gz OWSAGOPURZMQND-UHFFFAOYSA-N 2 2 114.192 0.063 10 30 ACEELP C=CC[N@@H+](C)CC[NH3+] 49804385 166174464 /nfs/dbraw/zinc/17/44/64/166174464.db2.gz OWSAGOPURZMQND-UHFFFAOYSA-N 2 2 114.192 0.063 10 30 ACEELP C=CC[N@H+](CCC)CC[NH3+] 76579661 166175748 /nfs/dbraw/zinc/17/57/48/166175748.db2.gz WCLLXKXQVRMPDA-UHFFFAOYSA-N 2 2 142.246 0.843 10 30 ACEELP C=CC[N@@H+](CCC)CC[NH3+] 76579661 166175752 /nfs/dbraw/zinc/17/57/52/166175752.db2.gz WCLLXKXQVRMPDA-UHFFFAOYSA-N 2 2 142.246 0.843 10 30 ACEELP C=CC[N@@H+](CC[NH3+])C1CC1 23804165 166175842 /nfs/dbraw/zinc/17/58/42/166175842.db2.gz TXUNEAQZKLSBJV-UHFFFAOYSA-N 2 2 140.230 0.596 10 30 ACEELP C=CC[N@H+](CC[NH3+])C1CC1 23804165 166175844 /nfs/dbraw/zinc/17/58/44/166175844.db2.gz TXUNEAQZKLSBJV-UHFFFAOYSA-N 2 2 140.230 0.596 10 30 ACEELP C=CC[N@H+]1CC2CC1(C[NH3+])C2 34621728 166175952 /nfs/dbraw/zinc/17/59/52/166175952.db2.gz NAJSQOJQCLIJFX-UHFFFAOYSA-N 2 2 152.241 0.596 10 30 ACEELP C=CC[N@@H+]1CC2CC1(C[NH3+])C2 34621728 166175954 /nfs/dbraw/zinc/17/59/54/166175954.db2.gz NAJSQOJQCLIJFX-UHFFFAOYSA-N 2 2 152.241 0.596 10 30 ACEELP C=CC[N@H+]1CCC=C[C@H]1C[NH3+] 75414270 166176482 /nfs/dbraw/zinc/17/64/82/166176482.db2.gz STYGTHARLHOFCD-VIFPVBQESA-N 2 2 152.241 0.762 10 30 ACEELP C=CC[N@@H+]1CCC=C[C@H]1C[NH3+] 75414270 166176486 /nfs/dbraw/zinc/17/64/86/166176486.db2.gz STYGTHARLHOFCD-VIFPVBQESA-N 2 2 152.241 0.762 10 30 ACEELP C=CC[NH+](CC=C)C[C@@H](O)C[NH2+]C 45919713 166176809 /nfs/dbraw/zinc/17/68/09/166176809.db2.gz XOVSHDLRDARSKD-JTQLQIEISA-N 2 2 184.283 0.241 10 30 ACEELP C=CC[NH+](CC=C)C[C@@H]1C[NH2+]CCO1 43801803 166177073 /nfs/dbraw/zinc/17/70/73/166177073.db2.gz NIJPBSLTCNYQAN-NSHDSACASA-N 2 2 196.294 0.649 10 30 ACEELP C=CC[NH+](CC=C)C[C@H](O)C[NH2+]C 45919715 166177114 /nfs/dbraw/zinc/17/71/14/166177114.db2.gz XOVSHDLRDARSKD-SNVBAGLBSA-N 2 2 184.283 0.241 10 30 ACEELP C=CC[N@H+]1CCC[C@@H]([NH3+])C1 41029176 166177375 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/nfs/dbraw/zinc/01/20/00/168012000.db2.gz PPTYBKVYJQQDRL-SECBINFHSA-N 2 2 170.256 0.117 10 30 ACEELP C[NH2+]C[C@H]1CCC[N@@H+](CC=O)C1 50159021 168012002 /nfs/dbraw/zinc/01/20/02/168012002.db2.gz PPTYBKVYJQQDRL-SECBINFHSA-N 2 2 170.256 0.117 10 30 ACEELP C[NH2+][C@@H](C#N)CCn1cc[nH+]c1C 62440025 168027876 /nfs/dbraw/zinc/02/78/76/168027876.db2.gz LYBDTXPIBHYKJA-SECBINFHSA-N 2 2 178.239 0.693 10 30 ACEELP C[NH2+][C@@](C)(C#N)CCC[NH+](C)C 45308253 168045370 /nfs/dbraw/zinc/04/53/70/168045370.db2.gz OWTTWMGMKYBOFG-SECBINFHSA-N 2 2 169.272 0.830 10 30 ACEELP C[NH2+][C@H](C#N)CCn1cc[nH+]c1C 62440023 168047108 /nfs/dbraw/zinc/04/71/08/168047108.db2.gz LYBDTXPIBHYKJA-VIFPVBQESA-N 2 2 178.239 0.693 10 30 ACEELP COCC[N@H+](C)CCC/C(N)=[NH+]\O 42459344 168157531 /nfs/dbraw/zinc/15/75/31/168157531.db2.gz XNFJXQVJODVUHJ-UHFFFAOYSA-N 2 2 189.259 0.091 10 30 ACEELP COCC[N@@H+](C)CCC/C(N)=[NH+]\O 42459344 168157533 /nfs/dbraw/zinc/15/75/33/168157533.db2.gz XNFJXQVJODVUHJ-UHFFFAOYSA-N 2 2 189.259 0.091 10 30 ACEELP C[C@@H](C#N)C[N@@H+]1CC[C@H](C[NH3+])C1 50249274 168319035 /nfs/dbraw/zinc/31/90/35/168319035.db2.gz LHDOXPJXCITPGW-DTWKUNHWSA-N 2 2 167.256 0.427 10 30 ACEELP C[C@@H](C#N)C[N@H+]1CC[C@H](C[NH3+])C1 50249274 168319037 /nfs/dbraw/zinc/31/90/37/168319037.db2.gz LHDOXPJXCITPGW-DTWKUNHWSA-N 2 2 167.256 0.427 10 30 ACEELP C[C@@H](C#N)C[N@H+](C)C1CC[NH2+]CC1 36301737 168319393 /nfs/dbraw/zinc/31/93/93/168319393.db2.gz ZASPTXSDKCZMND-VIFPVBQESA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H](C#N)C[N@@H+](C)C1CC[NH2+]CC1 36301737 168319394 /nfs/dbraw/zinc/31/93/94/168319394.db2.gz ZASPTXSDKCZMND-VIFPVBQESA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H](C#N)C[N@@H+]1CCC[C@H](C[NH3+])C1 44531455 168319973 /nfs/dbraw/zinc/31/99/73/168319973.db2.gz FTMXNAQKVIMYJY-VHSXEESVSA-N 2 2 181.283 0.817 10 30 ACEELP C[C@@H](C#N)C[N@H+]1CCC[C@H](C[NH3+])C1 44531455 168319976 /nfs/dbraw/zinc/31/99/76/168319976.db2.gz FTMXNAQKVIMYJY-VHSXEESVSA-N 2 2 181.283 0.817 10 30 ACEELP C[C@@H](C#N)C[NH2+]C1CC[NH2+]CC1 54181652 168320081 /nfs/dbraw/zinc/32/00/81/168320081.db2.gz WFTIULXTOPCNGE-QMMMGPOBSA-N 2 2 167.256 0.488 10 30 ACEELP C[C@@H](C#N)C[NH2+]CCC[NH+](C)C 36984831 168320385 /nfs/dbraw/zinc/32/03/85/168320385.db2.gz FDDGFXSBUSOGLG-VIFPVBQESA-N 2 2 169.272 0.687 10 30 ACEELP C[C@@H](C#N)C[NH+]1CCC([NH3+])CC1 36754039 168320900 /nfs/dbraw/zinc/32/09/00/168320900.db2.gz KHSIKPXXGYRWRI-QMMMGPOBSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@@H](C#N)C[NH2+]CCc1[nH+]ccn1C 45134417 168321156 /nfs/dbraw/zinc/32/11/56/168321156.db2.gz LOXHEHVMVGNQAP-VIFPVBQESA-N 2 2 192.266 0.712 10 30 ACEELP C[C@@H](C#N)[NH+]1CCC(C[NH3+])CC1 44514566 168321453 /nfs/dbraw/zinc/32/14/53/168321453.db2.gz ZGOITUXNGBIZGM-QMMMGPOBSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@@H](C#N)C[NH2+]C[C@H]1CC[N@H+](C)C1 37484967 168321590 /nfs/dbraw/zinc/32/15/90/168321590.db2.gz ICPJNTASBOTGLY-VHSXEESVSA-N 2 2 181.283 0.687 10 30 ACEELP C[C@@H](C#N)C[NH2+]C[C@H]1CC[N@@H+](C)C1 37484967 168321592 /nfs/dbraw/zinc/32/15/92/168321592.db2.gz ICPJNTASBOTGLY-VHSXEESVSA-N 2 2 181.283 0.687 10 30 ACEELP C[C@@H](C#N)C[NH2+]C[C@@H](C)[NH+](C)C 45107516 168321987 /nfs/dbraw/zinc/32/19/87/168321987.db2.gz WURXIBZAIGAQAG-DTWKUNHWSA-N 2 2 169.272 0.686 10 30 ACEELP C[C@@H](C#N)C[NH2+]CCn1cc[nH+]c1 42237689 168322596 /nfs/dbraw/zinc/32/25/96/168322596.db2.gz XUYMJXGTVRUDMC-VIFPVBQESA-N 2 2 178.239 0.632 10 30 ACEELP C[C@@H](C#N)C[NH2+]C[C@@H]1CC[N@H+](C)C1 37484965 168322751 /nfs/dbraw/zinc/32/27/51/168322751.db2.gz ICPJNTASBOTGLY-UWVGGRQHSA-N 2 2 181.283 0.687 10 30 ACEELP C[C@@H](C#N)C[NH2+]C[C@@H]1CC[N@@H+](C)C1 37484965 168322754 /nfs/dbraw/zinc/32/27/54/168322754.db2.gz ICPJNTASBOTGLY-UWVGGRQHSA-N 2 2 181.283 0.687 10 30 ACEELP C[C@@H](C#N)[NH2+]CC1CC[NH+](C)CC1 44518064 168324066 /nfs/dbraw/zinc/32/40/66/168324066.db2.gz CPMLNHIFWSNMQE-VIFPVBQESA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H](C#N)[NH2+]CCCC[NH+](C)C 45697267 168324483 /nfs/dbraw/zinc/32/44/83/168324483.db2.gz PIUWQPXUJYWMMV-VIFPVBQESA-N 2 2 169.272 0.830 10 30 ACEELP C[C@@H](CC#N)[N@H+](C)C1CC[NH2+]CC1 48247259 168331465 /nfs/dbraw/zinc/33/14/65/168331465.db2.gz ZZZUWCYVCIZHFR-VIFPVBQESA-N 2 2 181.283 0.972 10 30 ACEELP C[C@@H](CC#N)[N@@H+](C)C1CC[NH2+]CC1 48247259 168331468 /nfs/dbraw/zinc/33/14/68/168331468.db2.gz ZZZUWCYVCIZHFR-VIFPVBQESA-N 2 2 181.283 0.972 10 30 ACEELP C[C@@H](CC#N)[NH2+]CCC[NH3+] 51355911 168333086 /nfs/dbraw/zinc/33/30/86/168333086.db2.gz VCWDOCXSDNMHIY-ZETCQYMHSA-N 2 2 141.218 0.227 10 30 ACEELP C[C@@H](CC#N)[N@@H+]1CC[C@H](C[NH3+])C1 50249312 168333251 /nfs/dbraw/zinc/33/32/51/168333251.db2.gz SVVTUILLDQPANT-DTWKUNHWSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@@H](CC#N)[N@H+]1CC[C@H](C[NH3+])C1 50249312 168333252 /nfs/dbraw/zinc/33/32/52/168333252.db2.gz SVVTUILLDQPANT-DTWKUNHWSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@@H](CC#N)[NH2+]CCc1[nH+]ccn1C 45134456 168333796 /nfs/dbraw/zinc/33/37/96/168333796.db2.gz JGKLHTZCAQXIQR-VIFPVBQESA-N 2 2 192.266 0.854 10 30 ACEELP C[C@@H](CC#N)[N@@H+]1CCC[C@H](C[NH3+])C1 44531497 168333883 /nfs/dbraw/zinc/33/38/83/168333883.db2.gz DTRSMWPNFBCSEO-VHSXEESVSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H](CC#N)[N@H+]1CCC[C@H](C[NH3+])C1 44531497 168333884 /nfs/dbraw/zinc/33/38/84/168333884.db2.gz DTRSMWPNFBCSEO-VHSXEESVSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H](CC#N)[NH2+]C1CC[NH+](C)CC1 37871401 168334059 /nfs/dbraw/zinc/33/40/59/168334059.db2.gz MCQSYURUAAMJBM-VIFPVBQESA-N 2 2 181.283 0.972 10 30 ACEELP C[C@@H](CC#N)[NH+]1CCC([NH3+])CC1 48247253 168334412 /nfs/dbraw/zinc/33/44/12/168334412.db2.gz PUGSOIDBVFLRKD-QMMMGPOBSA-N 2 2 167.256 0.712 10 30 ACEELP C[C@@H](CC#N)[NH2+]C[C@H]1CC[N@H+](C)C1 37871525 168334427 /nfs/dbraw/zinc/33/44/27/168334427.db2.gz OJVYZDNRVJRTOH-VHSXEESVSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H](CC#N)[NH2+]C[C@H]1CC[N@@H+](C)C1 37871525 168334429 /nfs/dbraw/zinc/33/44/29/168334429.db2.gz OJVYZDNRVJRTOH-VHSXEESVSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H](CC#N)[NH2+]CCC[NH+](C)C 37871267 168334480 /nfs/dbraw/zinc/33/44/80/168334480.db2.gz IIGDFAIBGLLRKM-VIFPVBQESA-N 2 2 169.272 0.830 10 30 ACEELP C[C@@H](CC#N)[NH2+]C[C@@H]1CC[N@H+](C)C1 37871523 168334573 /nfs/dbraw/zinc/33/45/73/168334573.db2.gz OJVYZDNRVJRTOH-UWVGGRQHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H](CC#N)[NH2+]C[C@@H]1CC[N@@H+](C)C1 37871523 168334575 /nfs/dbraw/zinc/33/45/75/168334575.db2.gz OJVYZDNRVJRTOH-UWVGGRQHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H](CC[NH+](C)C)[NH2+]CCC#N 49557629 168337994 /nfs/dbraw/zinc/33/79/94/168337994.db2.gz MHMJEBSKBIIDRS-VIFPVBQESA-N 2 2 169.272 0.830 10 30 ACEELP C[C@@H](C[NH2+]C[C@@H](C)C#N)[NH+](C)C 45107518 168349023 /nfs/dbraw/zinc/34/90/23/168349023.db2.gz WURXIBZAIGAQAG-IUCAKERBSA-N 2 2 169.272 0.686 10 30 ACEELP C[C@@H](C[NH2+]CCCC#N)[NH+](C)C 45107770 168349107 /nfs/dbraw/zinc/34/91/07/168349107.db2.gz JMIWNPRSFUWUNX-VIFPVBQESA-N 2 2 169.272 0.830 10 30 ACEELP C[C@@H](Cn1cc[nH+]c1)[NH2+]CCC#N 49235506 168355511 /nfs/dbraw/zinc/35/55/11/168355511.db2.gz BAVGTEMDMGGTSU-VIFPVBQESA-N 2 2 178.239 0.775 10 30 ACEELP C[C@@]([NH3+])(C#N)CCCn1cc[nH+]c1 45321496 168494969 /nfs/dbraw/zinc/49/49/69/168494969.db2.gz FPSOMQMVBTVRGZ-VIFPVBQESA-N 2 2 178.239 0.904 10 30 ACEELP Cn1cc[nH+]c1CC[NH2+]CCCC#N 45134615 169051112 /nfs/dbraw/zinc/05/11/12/169051112.db2.gz DAVUVMQCAPTMOL-UHFFFAOYSA-N 2 2 192.266 0.856 10 30 ACEELP Cn1cc[nH+]c1CC[NH2+]CCC#N 45134550 169052691 /nfs/dbraw/zinc/05/26/91/169052691.db2.gz LAMJFNFBFCJSKJ-UHFFFAOYSA-N 2 2 178.239 0.466 10 30 ACEELP N#CCc1ccccc1[C@H]([NH3+])C[NH3+] 72200085 169103473 /nfs/dbraw/zinc/10/34/73/169103473.db2.gz FIFLASSOAFFZDS-SNVBAGLBSA-N 2 2 175.235 0.711 10 30 ACEELP N#CCc1ccccc1[C@@H]([NH3+])C[NH3+] 72200086 169103713 /nfs/dbraw/zinc/10/37/13/169103713.db2.gz FIFLASSOAFFZDS-JTQLQIEISA-N 2 2 175.235 0.711 10 30 ACEELP N#CCc1ccc(F)cc1[C@H]([NH3+])C[NH3+] 72200375 169103871 /nfs/dbraw/zinc/10/38/71/169103871.db2.gz DYYWHZJJUMPKOU-SNVBAGLBSA-N 2 2 193.225 0.850 10 30 ACEELP N#CCc1ccc(O)c([C@H]([NH3+])C[NH3+])c1 72200351 169103891 /nfs/dbraw/zinc/10/38/91/169103891.db2.gz LUJCPESIBMGHTL-SECBINFHSA-N 2 2 191.234 0.417 10 30 ACEELP N#CCc1ccc(O)c([C@@H]([NH3+])C[NH3+])c1 72200352 169104418 /nfs/dbraw/zinc/10/44/18/169104418.db2.gz LUJCPESIBMGHTL-VIFPVBQESA-N 2 2 191.234 0.417 10 30 ACEELP N#CCc1cccc([C@H]([NH3+])C[NH3+])c1 72200087 169104665 /nfs/dbraw/zinc/10/46/65/169104665.db2.gz DOLAHDPRQONAIC-SNVBAGLBSA-N 2 2 175.235 0.711 10 30 ACEELP N#CCc1ccc(F)cc1[C@@H]([NH3+])C[NH3+] 72200376 169104726 /nfs/dbraw/zinc/10/47/26/169104726.db2.gz DYYWHZJJUMPKOU-JTQLQIEISA-N 2 2 193.225 0.850 10 30 ACEELP N#CCc1cccc([C@@H]([NH3+])C[NH3+])c1 72200088 169104782 /nfs/dbraw/zinc/10/47/82/169104782.db2.gz DOLAHDPRQONAIC-JTQLQIEISA-N 2 2 175.235 0.711 10 30 ACEELP N#C[C@@H]1CCCC[C@@H]1[NH2+]CC[NH3+] 54828984 169107909 /nfs/dbraw/zinc/10/79/09/169107909.db2.gz JZQDCRPLBLWAEJ-IUCAKERBSA-N 2 2 167.256 0.617 10 30 ACEELP N#C[C@@H]1CCCC[C@H]1[NH2+]CC[NH3+] 54828986 169107928 /nfs/dbraw/zinc/10/79/28/169107928.db2.gz JZQDCRPLBLWAEJ-DTWKUNHWSA-N 2 2 167.256 0.617 10 30 ACEELP N#C[C@@H]1CC[N@@H+](CCC[NH3+])C1 118426694 169108654 /nfs/dbraw/zinc/10/86/54/169108654.db2.gz GJBIAFDRVNRYLF-QMMMGPOBSA-N 2 2 153.229 0.181 10 30 ACEELP N#C[C@@H]1CC[N@H+](CCC[NH3+])C1 118426694 169108656 /nfs/dbraw/zinc/10/86/56/169108656.db2.gz GJBIAFDRVNRYLF-QMMMGPOBSA-N 2 2 153.229 0.181 10 30 ACEELP N#C[C@H]1CCCC[C@@H]1[NH2+]CC[NH3+] 54828989 169111611 /nfs/dbraw/zinc/11/16/11/169111611.db2.gz JZQDCRPLBLWAEJ-BDAKNGLRSA-N 2 2 167.256 0.617 10 30 ACEELP N#C[C@H]1CCCC[C@H]1[NH2+]CC[NH3+] 54828992 169112248 /nfs/dbraw/zinc/11/22/48/169112248.db2.gz JZQDCRPLBLWAEJ-RKDXNWHRSA-N 2 2 167.256 0.617 10 30 ACEELP N#C[C@H]1CC[N@@H+](CCC[NH3+])C1 118426691 169112449 /nfs/dbraw/zinc/11/24/49/169112449.db2.gz GJBIAFDRVNRYLF-MRVPVSSYSA-N 2 2 153.229 0.181 10 30 ACEELP N#C[C@H]1CC[N@H+](CCC[NH3+])C1 118426691 169112451 /nfs/dbraw/zinc/11/24/51/169112451.db2.gz GJBIAFDRVNRYLF-MRVPVSSYSA-N 2 2 153.229 0.181 10 30 ACEELP N#Cc1cc(F)cc([C@H]([NH3+])C[NH3+])c1 72200119 169116528 /nfs/dbraw/zinc/11/65/28/169116528.db2.gz LFQQYDRVZMIBHC-SECBINFHSA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1cc(F)cc([C@@H]([NH3+])C[NH3+])c1 72200120 169117096 /nfs/dbraw/zinc/11/70/96/169117096.db2.gz LFQQYDRVZMIBHC-VIFPVBQESA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1cc([C@H]([NH3+])C[NH3+])ccc1F 72200113 169117846 /nfs/dbraw/zinc/11/78/46/169117846.db2.gz YRHGHMGRALFQNY-SECBINFHSA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1cc([C@@H]([NH3+])C[NH3+])ccc1F 72200114 169117885 /nfs/dbraw/zinc/11/78/85/169117885.db2.gz YRHGHMGRALFQNY-VIFPVBQESA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1cc([C@H]([NH3+])C[NH3+])ccc1N 72200095 169117965 /nfs/dbraw/zinc/11/79/65/169117965.db2.gz DQJWEDBSXUEHID-SECBINFHSA-N 2 2 176.223 0.099 10 30 ACEELP N#Cc1cc([C@@H]([NH3+])C[NH3+])ccc1N 72200096 169118860 /nfs/dbraw/zinc/11/88/60/169118860.db2.gz DQJWEDBSXUEHID-VIFPVBQESA-N 2 2 176.223 0.099 10 30 ACEELP N#Cc1ccc(N)c([C@H]([NH3+])C[NH3+])c1 72200097 169121166 /nfs/dbraw/zinc/12/11/66/169121166.db2.gz SNJCZRWMJADVTQ-SECBINFHSA-N 2 2 176.223 0.099 10 30 ACEELP N#Cc1ccc(C[NH2+]CC[NH3+])cc1 37712412 169121306 /nfs/dbraw/zinc/12/13/06/169121306.db2.gz VTTNDTGJEGIGCA-UHFFFAOYSA-N 2 2 175.235 0.607 10 30 ACEELP N#Cc1ccc(F)c([C@@H]([NH3+])C[NH3+])c1 72200116 169121674 /nfs/dbraw/zinc/12/16/74/169121674.db2.gz GVZIOTIXCBRBFW-VIFPVBQESA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1ccc(F)c([C@H]([NH3+])C[NH3+])c1 72200115 169122328 /nfs/dbraw/zinc/12/23/28/169122328.db2.gz GVZIOTIXCBRBFW-SECBINFHSA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1ccc(N)c([C@@H]([NH3+])C[NH3+])c1 72200098 169122368 /nfs/dbraw/zinc/12/23/68/169122368.db2.gz SNJCZRWMJADVTQ-VIFPVBQESA-N 2 2 176.223 0.099 10 30 ACEELP N#Cc1cccc([C@@H]([NH3+])C[NH3+])c1 72199984 169124167 /nfs/dbraw/zinc/12/41/67/169124167.db2.gz LBRHESGWUZBAIW-VIFPVBQESA-N 2 2 161.208 0.517 10 30 ACEELP N#Cc1cccc([C@H]([NH3+])C[NH3+])c1O 72200099 169124256 /nfs/dbraw/zinc/12/42/56/169124256.db2.gz SQBLDFRTGNXAJE-MRVPVSSYSA-N 2 2 177.207 0.222 10 30 ACEELP N#Cc1cccc([C@H]([NH3+])C[NH3+])c1 72199983 169124426 /nfs/dbraw/zinc/12/44/26/169124426.db2.gz LBRHESGWUZBAIW-SECBINFHSA-N 2 2 161.208 0.517 10 30 ACEELP N#Cc1cccc([C@@H]([NH3+])C[NH3+])c1O 72200100 169124647 /nfs/dbraw/zinc/12/46/47/169124647.db2.gz SQBLDFRTGNXAJE-QMMMGPOBSA-N 2 2 177.207 0.222 10 30 ACEELP N#Cc1cccc(C[NH2+]CC[NH3+])c1 37712332 169124703 /nfs/dbraw/zinc/12/47/03/169124703.db2.gz GAWGRQAOYFTHSV-UHFFFAOYSA-N 2 2 175.235 0.607 10 30 ACEELP [NH2+]=C(CS)N[C@H]1C[NH+]2CCC1CC2 1733261 169136428 /nfs/dbraw/zinc/13/64/28/169136428.db2.gz FEIVVSOQQMCENS-QMMMGPOBSA-N 2 2 199.323 0.577 10 30 ACEELP NC(=[NH2+])N[NH+]=Cc1ccc(N)cc1 1723582 169138154 /nfs/dbraw/zinc/13/81/54/169138154.db2.gz QFXOKWKALRAJEF-LFYBBSHMSA-N 2 2 177.211 0.086 10 30 ACEELP NC(=[NH2+])N[NH+]=Cc1cccc(N)c1 77992156 169138296 /nfs/dbraw/zinc/13/82/96/169138296.db2.gz LNCCXRZYGUFCRQ-LFYBBSHMSA-N 2 2 177.211 0.086 10 30 ACEELP NC(=[NH2+])NCC[N@@H+]1CCC2(CCC2)C1 220767751 169168167 /nfs/dbraw/zinc/16/81/67/169168167.db2.gz CIZHERSFJXIOFN-UHFFFAOYSA-N 2 2 196.298 0.136 10 30 ACEELP NC(=[NH2+])NCC[N@H+]1CCC2(CCC2)C1 220767751 169168168 /nfs/dbraw/zinc/16/81/68/169168168.db2.gz CIZHERSFJXIOFN-UHFFFAOYSA-N 2 2 196.298 0.136 10 30 ACEELP NC(=[NH2+])NC1C[NH+](C2CCCCC2)C1 138079526 169168496 /nfs/dbraw/zinc/16/84/96/169168496.db2.gz DFFBVYVWMXPQBZ-UHFFFAOYSA-N 2 2 196.298 0.277 10 30 ACEELP [NH3+]CC[NH2+]CC#Cc1ccccc1 51814436 169190591 /nfs/dbraw/zinc/19/05/91/169190591.db2.gz SUHQNDRPWSKKEF-UHFFFAOYSA-N 2 2 174.247 0.586 10 30 ACEELP C[NH+]1CCC([N@H+](C)C[C@H]2CO2)CC1 22221620 171041630 /nfs/dbraw/zinc/04/16/30/171041630.db2.gz YCSYFDHTYQTYAO-JTQLQIEISA-N 2 2 184.283 0.411 10 30 ACEELP C[NH+]1CCC([N@@H+](C)C[C@H]2CO2)CC1 22221620 171041632 /nfs/dbraw/zinc/04/16/32/171041632.db2.gz YCSYFDHTYQTYAO-JTQLQIEISA-N 2 2 184.283 0.411 10 30 ACEELP C[NH+]1CCC([N@H+](C)C[C@@H]2CO2)CC1 22221618 171042143 /nfs/dbraw/zinc/04/21/43/171042143.db2.gz YCSYFDHTYQTYAO-SNVBAGLBSA-N 2 2 184.283 0.411 10 30 ACEELP C[NH+]1CCC([N@@H+](C)C[C@@H]2CO2)CC1 22221618 171042145 /nfs/dbraw/zinc/04/21/45/171042145.db2.gz YCSYFDHTYQTYAO-SNVBAGLBSA-N 2 2 184.283 0.411 10 30 ACEELP N#CCC[NH2+]C1CC[NH2+]CC1 38040773 171067959 /nfs/dbraw/zinc/06/79/59/171067959.db2.gz RBTXEMVTFFUJJK-UHFFFAOYSA-N 2 2 153.229 0.242 10 30 ACEELP N#Cc1ccc([C@H]([NH3+])C[NH3+])cc1 39135666 171076761 /nfs/dbraw/zinc/07/67/61/171076761.db2.gz GNWGFLWLFFVTRP-SECBINFHSA-N 2 2 161.208 0.517 10 30 ACEELP N#Cc1ccc([C@@H]([NH3+])C[NH3+])cc1 39135667 171077083 /nfs/dbraw/zinc/07/70/83/171077083.db2.gz GNWGFLWLFFVTRP-VIFPVBQESA-N 2 2 161.208 0.517 10 30 ACEELP N#CCCC[N@H+]1CCC[C@H]([NH3+])C1 41029869 171081614 /nfs/dbraw/zinc/08/16/14/171081614.db2.gz XGPKHCZJLQIEDJ-VIFPVBQESA-N 2 2 167.256 0.713 10 30 ACEELP N#CCCC[N@@H+]1CCC[C@H]([NH3+])C1 41029869 171081616 /nfs/dbraw/zinc/08/16/16/171081616.db2.gz XGPKHCZJLQIEDJ-VIFPVBQESA-N 2 2 167.256 0.713 10 30 ACEELP N#CCCC[N@H+]1CCC[C@@H]([NH3+])C1 41029870 171082020 /nfs/dbraw/zinc/08/20/20/171082020.db2.gz XGPKHCZJLQIEDJ-SECBINFHSA-N 2 2 167.256 0.713 10 30 ACEELP N#CCCC[N@@H+]1CCC[C@@H]([NH3+])C1 41029870 171082024 /nfs/dbraw/zinc/08/20/24/171082024.db2.gz XGPKHCZJLQIEDJ-SECBINFHSA-N 2 2 167.256 0.713 10 30 ACEELP N#CCCC[NH2+]CCn1cc[nH+]c1 42225194 171085642 /nfs/dbraw/zinc/08/56/42/171085642.db2.gz ZEDKHEQGXYQROT-UHFFFAOYSA-N 2 2 178.239 0.776 10 30 ACEELP N#CCC[N@H+]1CCC[C@@H](C[NH3+])C1 44531447 171090714 /nfs/dbraw/zinc/09/07/14/171090714.db2.gz YWXHHPGTAZWVSC-VIFPVBQESA-N 2 2 167.256 0.571 10 30 ACEELP N#CCC[N@@H+]1CCC[C@@H](C[NH3+])C1 44531447 171090716 /nfs/dbraw/zinc/09/07/16/171090716.db2.gz YWXHHPGTAZWVSC-VIFPVBQESA-N 2 2 167.256 0.571 10 30 ACEELP N#CCC[N@H+]1CCC[C@H](C[NH3+])C1 44531445 171090764 /nfs/dbraw/zinc/09/07/64/171090764.db2.gz YWXHHPGTAZWVSC-SECBINFHSA-N 2 2 167.256 0.571 10 30 ACEELP N#CCC[N@@H+]1CCC[C@H](C[NH3+])C1 44531445 171090765 /nfs/dbraw/zinc/09/07/65/171090765.db2.gz YWXHHPGTAZWVSC-SECBINFHSA-N 2 2 167.256 0.571 10 30 ACEELP N#CCC[N@H+]1CC[C@H](C[NH3+])C1 50249267 171095544 /nfs/dbraw/zinc/09/55/44/171095544.db2.gz BQRGLSCXFJEIIT-MRVPVSSYSA-N 2 2 153.229 0.181 10 30 ACEELP N#CCC[N@@H+]1CC[C@H](C[NH3+])C1 50249267 171095545 /nfs/dbraw/zinc/09/55/45/171095545.db2.gz BQRGLSCXFJEIIT-MRVPVSSYSA-N 2 2 153.229 0.181 10 30 ACEELP N#CCCC[N@H+]1CC[C@@H]([NH3+])C1 50243800 171096094 /nfs/dbraw/zinc/09/60/94/171096094.db2.gz NMDQUAFGLDCVAQ-MRVPVSSYSA-N 2 2 153.229 0.323 10 30 ACEELP N#CCCC[N@@H+]1CC[C@@H]([NH3+])C1 50243800 171096096 /nfs/dbraw/zinc/09/60/96/171096096.db2.gz NMDQUAFGLDCVAQ-MRVPVSSYSA-N 2 2 153.229 0.323 10 30 ACEELP N#CCC[N@H+]1CC[C@@H](C[NH3+])C1 50249265 171096147 /nfs/dbraw/zinc/09/61/47/171096147.db2.gz BQRGLSCXFJEIIT-QMMMGPOBSA-N 2 2 153.229 0.181 10 30 ACEELP N#CCC[N@@H+]1CC[C@@H](C[NH3+])C1 50249265 171096150 /nfs/dbraw/zinc/09/61/50/171096150.db2.gz BQRGLSCXFJEIIT-QMMMGPOBSA-N 2 2 153.229 0.181 10 30 ACEELP N#CCCC[N@H+]1CC[C@H]([NH3+])C1 50243801 171096154 /nfs/dbraw/zinc/09/61/54/171096154.db2.gz NMDQUAFGLDCVAQ-QMMMGPOBSA-N 2 2 153.229 0.323 10 30 ACEELP N#CCCC[N@@H+]1CC[C@H]([NH3+])C1 50243801 171096157 /nfs/dbraw/zinc/09/61/57/171096157.db2.gz NMDQUAFGLDCVAQ-QMMMGPOBSA-N 2 2 153.229 0.323 10 30 ACEELP N#Cc1ccc([C@H]([NH3+])C[NH3+])c(F)c1 72200125 171109040 /nfs/dbraw/zinc/10/90/40/171109040.db2.gz OCNHCZNGXDQYGU-SECBINFHSA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1ccc([C@@H]([NH3+])C[NH3+])c(F)c1 72200126 171109056 /nfs/dbraw/zinc/10/90/56/171109056.db2.gz OCNHCZNGXDQYGU-VIFPVBQESA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1c(N)ccc([C@@H]([NH3+])C[NH3+])c1F 72200386 171109061 /nfs/dbraw/zinc/10/90/61/171109061.db2.gz XRVCIJIYABXSDH-QMMMGPOBSA-N 2 2 194.213 0.238 10 30 ACEELP N#Cc1c(F)cc([C@H]([NH3+])C[NH3+])cc1F 72200503 171109173 /nfs/dbraw/zinc/10/91/73/171109173.db2.gz YMUBTEXUVJNFPN-SECBINFHSA-N 2 2 197.188 0.795 10 30 ACEELP N#Cc1c(N)ccc([C@H]([NH3+])C[NH3+])c1F 72200385 171109232 /nfs/dbraw/zinc/10/92/32/171109232.db2.gz XRVCIJIYABXSDH-MRVPVSSYSA-N 2 2 194.213 0.238 10 30 ACEELP N#Cc1c(F)cc([C@@H]([NH3+])C[NH3+])cc1F 72200504 171109270 /nfs/dbraw/zinc/10/92/70/171109270.db2.gz YMUBTEXUVJNFPN-VIFPVBQESA-N 2 2 197.188 0.795 10 30 ACEELP N#Cc1ccc([C@@H]([NH3+])C[NH3+])cc1F 72200122 171109502 /nfs/dbraw/zinc/10/95/02/171109502.db2.gz KTHFXYCNSNKQBO-VIFPVBQESA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1ccc([C@H]([NH3+])C[NH3+])cc1F 72200121 171109597 /nfs/dbraw/zinc/10/95/97/171109597.db2.gz KTHFXYCNSNKQBO-SECBINFHSA-N 2 2 179.198 0.656 10 30 ACEELP N#Cc1ccc2[nH+]cc(CC[NH3+])n2c1 82392301 171121670 /nfs/dbraw/zinc/12/16/70/171121670.db2.gz YDORXJRVFOGADK-UHFFFAOYSA-N 2 2 186.218 0.707 10 30 ACEELP N#CCC[N@@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40750451 171135033 /nfs/dbraw/zinc/13/50/33/171135033.db2.gz CVBNJHLNGSVIJW-PBINXNQUSA-N 2 2 179.267 0.854 10 30 ACEELP N#CCC[N@H+]1[C@H]2CC[C@@H]1CC([NH3+])C2 40750451 171135035 /nfs/dbraw/zinc/13/50/35/171135035.db2.gz CVBNJHLNGSVIJW-PBINXNQUSA-N 2 2 179.267 0.854 10 30 ACEELP N#CCC[NH2+]CCn1cc[nH+]c1 42224897 171147108 /nfs/dbraw/zinc/14/71/08/171147108.db2.gz NBNLXRKRIQVMDN-UHFFFAOYSA-N 2 2 164.212 0.386 10 30 ACEELP C#CC[NH+]1CCC([NH2+][C@H](C)CO)CC1 37258631 171150364 /nfs/dbraw/zinc/15/03/64/171150364.db2.gz KNRUIFOKSWEOLS-SNVBAGLBSA-N 2 2 196.294 0.054 10 30 ACEELP C#CC[NH+]1CCC([NH2+][C@@H](C)CO)CC1 37258629 171150609 /nfs/dbraw/zinc/15/06/09/171150609.db2.gz KNRUIFOKSWEOLS-JTQLQIEISA-N 2 2 196.294 0.054 10 30 ACEELP N#CCCC[NH2+]CC[NH+]1CCCC1 49900358 171154907 /nfs/dbraw/zinc/15/49/07/171154907.db2.gz HSHVSDIFGPTNKL-UHFFFAOYSA-N 2 2 181.283 0.976 10 30 ACEELP CC#CC[NH2+][C@H](C)Cn1cc[nH+]c1 51663530 171160371 /nfs/dbraw/zinc/16/03/71/171160371.db2.gz BSTQPYNOPGEWJU-SNVBAGLBSA-N 2 2 177.251 0.885 10 30 ACEELP CC#CC[NH2+]CCn1cc[nH+]c1 51663449 171160437 /nfs/dbraw/zinc/16/04/37/171160437.db2.gz IKZZITGQLCGCNI-UHFFFAOYSA-N 2 2 163.224 0.496 10 30 ACEELP CC#CC[NH2+][C@@H](C)Cn1cc[nH+]c1 51663528 171160448 /nfs/dbraw/zinc/16/04/48/171160448.db2.gz BSTQPYNOPGEWJU-JTQLQIEISA-N 2 2 177.251 0.885 10 30 ACEELP N#CCCC[NH2+][C@@H]1C[NH+]2CCC1CC2 20070751 171169060 /nfs/dbraw/zinc/16/90/60/171169060.db2.gz KBQQSGFHYBPXQO-LLVKDONJSA-N 2 2 193.294 0.974 10 30 ACEELP N#CCCC[NH2+][C@H]1C[NH+]2CCC1CC2 20070754 171169163 /nfs/dbraw/zinc/16/91/63/171169163.db2.gz KBQQSGFHYBPXQO-NSHDSACASA-N 2 2 193.294 0.974 10 30 ACEELP C#CC[N@H+]1CCC[C@@H]1C[NH3+] 82631473 171172787 /nfs/dbraw/zinc/17/27/87/171172787.db2.gz MIJYJUOXVFSADM-MRVPVSSYSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC[N@@H+]1CCC[C@@H]1C[NH3+] 82631473 171172789 /nfs/dbraw/zinc/17/27/89/171172789.db2.gz MIJYJUOXVFSADM-MRVPVSSYSA-N 2 2 138.214 0.043 10 30 ACEELP CC#CC[N@@H+]1CCC[C@H]1C[NH3+] 82631895 171172827 /nfs/dbraw/zinc/17/28/27/171172827.db2.gz AGWBDDFBTRGTTN-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[N@H+]1CCC[C@H]1C[NH3+] 82631895 171172830 /nfs/dbraw/zinc/17/28/30/171172830.db2.gz AGWBDDFBTRGTTN-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP C#CC[N@H+]1CCC[C@H]1C[NH3+] 82631475 171172915 /nfs/dbraw/zinc/17/29/15/171172915.db2.gz MIJYJUOXVFSADM-QMMMGPOBSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC[N@@H+]1CCC[C@H]1C[NH3+] 82631475 171172916 /nfs/dbraw/zinc/17/29/16/171172916.db2.gz MIJYJUOXVFSADM-QMMMGPOBSA-N 2 2 138.214 0.043 10 30 ACEELP CC#CC[N@@H+]1CCC[C@@H]1C[NH3+] 82631894 171173337 /nfs/dbraw/zinc/17/33/37/171173337.db2.gz AGWBDDFBTRGTTN-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[N@H+]1CCC[C@@H]1C[NH3+] 82631894 171173339 /nfs/dbraw/zinc/17/33/39/171173339.db2.gz AGWBDDFBTRGTTN-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP C#CC[N@H+]1CCCC[C@@H]1C[NH3+] 44557478 171190425 /nfs/dbraw/zinc/19/04/25/171190425.db2.gz MSQPMWJEEKRMNX-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP C#CC[N@@H+]1CCCC[C@@H]1C[NH3+] 44557478 171190427 /nfs/dbraw/zinc/19/04/27/171190427.db2.gz MSQPMWJEEKRMNX-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP C#CC[N@H+]1CCCC[C@H]1C[NH3+] 44557481 171190455 /nfs/dbraw/zinc/19/04/55/171190455.db2.gz MSQPMWJEEKRMNX-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP C#CC[N@@H+]1CCCC[C@H]1C[NH3+] 44557481 171190457 /nfs/dbraw/zinc/19/04/57/171190457.db2.gz MSQPMWJEEKRMNX-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP C=C(Br)C[NH2+]CC[NH3+] 50523316 171192313 /nfs/dbraw/zinc/19/23/13/171192313.db2.gz IWXWLTRLXANQQC-UHFFFAOYSA-N 2 2 179.061 0.443 10 30 ACEELP C#CC[N@H+]1CC[C@@H]([NH2+]C)C[C@H]1C 49712847 171192380 /nfs/dbraw/zinc/19/23/80/171192380.db2.gz GHRXJWHUQNGQSV-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[N@@H+]1CC[C@@H]([NH2+]C)C[C@H]1C 49712847 171192382 /nfs/dbraw/zinc/19/23/82/171192382.db2.gz GHRXJWHUQNGQSV-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH2+]C)C[C@@H]1C 49712850 171192469 /nfs/dbraw/zinc/19/24/69/171192469.db2.gz GHRXJWHUQNGQSV-UWVGGRQHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH2+]C)C[C@@H]1C 49712850 171192471 /nfs/dbraw/zinc/19/24/71/171192471.db2.gz GHRXJWHUQNGQSV-UWVGGRQHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CCC[N@H+]1CC[C@H]([NH3+])C1 50242856 171192629 /nfs/dbraw/zinc/19/26/29/171192629.db2.gz CFITTWXUUQTQLS-QMMMGPOBSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH2+]C)[C@H](C)C1 49712835 171192661 /nfs/dbraw/zinc/19/26/61/171192661.db2.gz UEVCZIMKEFUQAW-ZJUUUORDSA-N 2 2 166.268 0.549 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH2+]C)[C@H](C)C1 49712835 171192662 /nfs/dbraw/zinc/19/26/62/171192662.db2.gz UEVCZIMKEFUQAW-ZJUUUORDSA-N 2 2 166.268 0.549 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH2+]CC)[C@@H](C)C1 49712838 171192819 /nfs/dbraw/zinc/19/28/19/171192819.db2.gz BKLHHQGHKZHFOS-QWRGUYRKSA-N 2 2 180.295 0.940 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH2+]CC)[C@@H](C)C1 49712838 171192822 /nfs/dbraw/zinc/19/28/22/171192822.db2.gz BKLHHQGHKZHFOS-QWRGUYRKSA-N 2 2 180.295 0.940 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH2+]C)C[C@H]1C 49712849 171192861 /nfs/dbraw/zinc/19/28/61/171192861.db2.gz GHRXJWHUQNGQSV-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH2+]C)C[C@H]1C 49712849 171192862 /nfs/dbraw/zinc/19/28/62/171192862.db2.gz GHRXJWHUQNGQSV-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C#CCC[N@H+]1CC[C@@H]([NH3+])C1 50242857 171192867 /nfs/dbraw/zinc/19/28/67/171192867.db2.gz CFITTWXUUQTQLS-MRVPVSSYSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC[N@H+]1CC[C@@H]([NH2+]CC)[C@@H](C)C1 49712837 171192881 /nfs/dbraw/zinc/19/28/81/171192881.db2.gz BKLHHQGHKZHFOS-WDEREUQCSA-N 2 2 180.295 0.940 10 30 ACEELP C#CC[N@@H+]1CC[C@@H]([NH2+]CC)[C@@H](C)C1 49712837 171192882 /nfs/dbraw/zinc/19/28/82/171192882.db2.gz BKLHHQGHKZHFOS-WDEREUQCSA-N 2 2 180.295 0.940 10 30 ACEELP C#CC[N@H+]1CC[C@H]([NH2+]C)[C@@H](C)C1 49712836 171192964 /nfs/dbraw/zinc/19/29/64/171192964.db2.gz UEVCZIMKEFUQAW-UWVGGRQHSA-N 2 2 166.268 0.549 10 30 ACEELP C#CC[N@@H+]1CC[C@H]([NH2+]C)[C@@H](C)C1 49712836 171192966 /nfs/dbraw/zinc/19/29/66/171192966.db2.gz UEVCZIMKEFUQAW-UWVGGRQHSA-N 2 2 166.268 0.549 10 30 ACEELP C#CC[N@H+]1CC[C@@H]([NH2+]C)C[C@@H]1C 49712848 171193010 /nfs/dbraw/zinc/19/30/10/171193010.db2.gz GHRXJWHUQNGQSV-VHSXEESVSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[N@@H+]1CC[C@@H]([NH2+]C)C[C@@H]1C 49712848 171193012 /nfs/dbraw/zinc/19/30/12/171193012.db2.gz GHRXJWHUQNGQSV-VHSXEESVSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[N@@H+]1CCC[C@H]1[C@@H]1CCC[NH2+]1 51359635 171193014 /nfs/dbraw/zinc/19/30/14/171193014.db2.gz BNPJWCUKTPGYJR-QWRGUYRKSA-N 2 2 178.279 0.836 10 30 ACEELP C#CC[N@H+]1CCC[C@H]1[C@@H]1CCC[NH2+]1 51359635 171193016 /nfs/dbraw/zinc/19/30/16/171193016.db2.gz BNPJWCUKTPGYJR-QWRGUYRKSA-N 2 2 178.279 0.836 10 30 ACEELP C#CC[N@@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 51359634 171193023 /nfs/dbraw/zinc/19/30/23/171193023.db2.gz BNPJWCUKTPGYJR-WDEREUQCSA-N 2 2 178.279 0.836 10 30 ACEELP C#CC[N@H+]1CCC[C@@H]1[C@@H]1CCC[NH2+]1 51359634 171193024 /nfs/dbraw/zinc/19/30/24/171193024.db2.gz BNPJWCUKTPGYJR-WDEREUQCSA-N 2 2 178.279 0.836 10 30 ACEELP CC#CC[N@@H+]1CCC[NH2+]CC1 51662183 171193279 /nfs/dbraw/zinc/19/32/79/171193279.db2.gz LSKXAKIOWIBOGO-UHFFFAOYSA-N 2 2 152.241 0.305 10 30 ACEELP CC#CC[N@H+]1CCC[NH2+]CC1 51662183 171193280 /nfs/dbraw/zinc/19/32/80/171193280.db2.gz LSKXAKIOWIBOGO-UHFFFAOYSA-N 2 2 152.241 0.305 10 30 ACEELP CC#CC[N@@H+]1CCCC[C@H]1C[NH3+] 51664487 171193504 /nfs/dbraw/zinc/19/35/04/171193504.db2.gz JMZQWRQFRYGDKY-JTQLQIEISA-N 2 2 166.268 0.823 10 30 ACEELP CC#CC[N@H+]1CCCC[C@H]1C[NH3+] 51664487 171193507 /nfs/dbraw/zinc/19/35/07/171193507.db2.gz JMZQWRQFRYGDKY-JTQLQIEISA-N 2 2 166.268 0.823 10 30 ACEELP CC#CC[N@@H+]1CC[C@H]([NH3+])C1 51664489 171193914 /nfs/dbraw/zinc/19/39/14/171193914.db2.gz SZWGNXKHQFTBMI-QMMMGPOBSA-N 2 2 138.214 0.043 10 30 ACEELP CC#CC[N@H+]1CC[C@H]([NH3+])C1 51664489 171193916 /nfs/dbraw/zinc/19/39/16/171193916.db2.gz SZWGNXKHQFTBMI-QMMMGPOBSA-N 2 2 138.214 0.043 10 30 ACEELP C#CCC[N@H+]1CCC[C@@H]([NH2+]C)C1 53203229 171194194 /nfs/dbraw/zinc/19/41/94/171194194.db2.gz SBQJDIFBGITRFT-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CCC[N@@H+]1CCC[C@@H]([NH2+]C)C1 53203229 171194195 /nfs/dbraw/zinc/19/41/95/171194195.db2.gz SBQJDIFBGITRFT-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CCC[N@H+]1CCC[C@H]([NH2+]C)C1 53203230 171194403 /nfs/dbraw/zinc/19/44/03/171194403.db2.gz SBQJDIFBGITRFT-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C#CCC[N@@H+]1CCC[C@H]([NH2+]C)C1 53203230 171194405 /nfs/dbraw/zinc/19/44/05/171194405.db2.gz SBQJDIFBGITRFT-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C#Cc1cccc([C@H]([NH3+])C[NH3+])c1 72199979 171195095 /nfs/dbraw/zinc/19/50/95/171195095.db2.gz SNUYKWWYMLUFTP-SNVBAGLBSA-N 2 2 160.220 0.626 10 30 ACEELP C#Cc1cccc([C@@H]([NH3+])C[NH3+])c1 72199980 171195141 /nfs/dbraw/zinc/19/51/41/171195141.db2.gz SNUYKWWYMLUFTP-JTQLQIEISA-N 2 2 160.220 0.626 10 30 ACEELP C=C[C@@H](C)[NH2+][C@@H]1CC[N@H+](C)C1 157290324 344102729 /nfs/dbraw/zinc/10/27/29/344102729.db2.gz NRTPHYQHWFPJHM-RKDXNWHRSA-N 2 2 154.257 0.855 10 30 ACEELP C=C[C@@H](C)[NH2+][C@@H]1CC[N@@H+](C)C1 157290324 344102730 /nfs/dbraw/zinc/10/27/30/344102730.db2.gz NRTPHYQHWFPJHM-RKDXNWHRSA-N 2 2 154.257 0.855 10 30 ACEELP C[C@H]([NH3+])[C@H]1CC[N@H+](CCC#N)C1 157387377 344105024 /nfs/dbraw/zinc/10/50/24/344105024.db2.gz FTHHUYMYYXSGCY-IUCAKERBSA-N 2 2 167.256 0.569 10 30 ACEELP CC#CC[NH2+][C@H]1CC[N@H+](C)C[C@@H]1C 161997311 344202169 /nfs/dbraw/zinc/20/21/69/344202169.db2.gz DMTSTMBYCRVXJF-QWRGUYRKSA-N 2 2 180.295 0.940 10 30 ACEELP CC#CC[NH2+][C@H]1CC[N@@H+](C)C[C@@H]1C 161997311 344202170 /nfs/dbraw/zinc/20/21/70/344202170.db2.gz DMTSTMBYCRVXJF-QWRGUYRKSA-N 2 2 180.295 0.940 10 30 ACEELP C#C[C@@H](C)[NH2+][C@@H]1CCC[NH2+]C1 166426562 344281530 /nfs/dbraw/zinc/28/15/30/344281530.db2.gz PWUUPCIISQZXOS-RKDXNWHRSA-N 2 2 152.241 0.350 10 30 ACEELP CC#CC[N@@H+]1CCC[NH2+][C@@H](C)C1 168095062 344320968 /nfs/dbraw/zinc/32/09/68/344320968.db2.gz MRFPALLJTOWADI-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP CC#CC[N@H+]1CCC[NH2+][C@@H](C)C1 168095062 344320970 /nfs/dbraw/zinc/32/09/70/344320970.db2.gz MRFPALLJTOWADI-JTQLQIEISA-N 2 2 166.268 0.694 10 30 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221828792 344446254 /nfs/dbraw/zinc/44/62/54/344446254.db2.gz FPLXOISOKBJEMM-QWRGUYRKSA-N 2 2 178.279 0.694 10 30 ACEELP C#CCC[N@H+]1CCC[C@H]2C[NH2+]C[C@@H]21 221828792 344446255 /nfs/dbraw/zinc/44/62/55/344446255.db2.gz FPLXOISOKBJEMM-QWRGUYRKSA-N 2 2 178.279 0.694 10 30 ACEELP C[C@H](C#N)C[N@H+]1CC[C@@H](C[NH3+])C1 224228475 344467343 /nfs/dbraw/zinc/46/73/43/344467343.db2.gz LHDOXPJXCITPGW-BDAKNGLRSA-N 2 2 167.256 0.427 10 30 ACEELP C[N@@H+](CCC#N)[C@@H]1CC[C@@H]([NH3+])C1 223113023 344456458 /nfs/dbraw/zinc/45/64/58/344456458.db2.gz ZNPPACOTQYDUOE-RKDXNWHRSA-N 2 2 167.256 0.712 10 30 ACEELP C=C[C@H]([NH3+])[C@H]1C[N@H+](C(C)C)CCO1 226138732 344493185 /nfs/dbraw/zinc/49/31/85/344493185.db2.gz PIIBVRNXLPWQDT-VHSXEESVSA-N 2 2 184.283 0.609 10 30 ACEELP C=C[C@H]([NH3+])[C@H]1C[N@@H+](C(C)C)CCO1 226138732 344493186 /nfs/dbraw/zinc/49/31/86/344493186.db2.gz PIIBVRNXLPWQDT-VHSXEESVSA-N 2 2 184.283 0.609 10 30 ACEELP CC[NH+]1CCC(C)(/C(N)=[NH+]/O)CC1 226328675 344499318 /nfs/dbraw/zinc/49/93/18/344499318.db2.gz LPAXCEDBXPREKH-UHFFFAOYSA-N 2 2 185.271 0.855 10 30 ACEELP C[C@@H](C#N)[N@@H+]1CCC[C@@H](CC[NH3+])C1 226329372 344499394 /nfs/dbraw/zinc/49/93/94/344499394.db2.gz VSXVLVCJNZLRNT-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H](C#N)[N@H+]1CCC[C@@H](CC[NH3+])C1 226329372 344499395 /nfs/dbraw/zinc/49/93/95/344499395.db2.gz VSXVLVCJNZLRNT-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP C#CC[N@H+]1CCC[C@@H](C)[C@@H]1C[NH3+] 226343881 344500356 /nfs/dbraw/zinc/50/03/56/344500356.db2.gz NKNMHBMHABVZLM-ZJUUUORDSA-N 2 2 166.268 0.679 10 30 ACEELP C#CC[N@@H+]1CCC[C@@H](C)[C@@H]1C[NH3+] 226343881 344500357 /nfs/dbraw/zinc/50/03/57/344500357.db2.gz NKNMHBMHABVZLM-ZJUUUORDSA-N 2 2 166.268 0.679 10 30 ACEELP C=C[C@H]([NH3+])[C@H]1C[N@H+](CC)CCO1 226093678 344492159 /nfs/dbraw/zinc/49/21/59/344492159.db2.gz UZYVKKAPMUZRST-DTWKUNHWSA-N 2 2 170.256 0.220 10 30 ACEELP C=C[C@H]([NH3+])[C@H]1C[N@@H+](CC)CCO1 226093678 344492160 /nfs/dbraw/zinc/49/21/60/344492160.db2.gz UZYVKKAPMUZRST-DTWKUNHWSA-N 2 2 170.256 0.220 10 30 ACEELP C=C[C@H]([NH3+])[C@@H]1C[N@H+](CC)CCO1 226093669 344492178 /nfs/dbraw/zinc/49/21/78/344492178.db2.gz UZYVKKAPMUZRST-IUCAKERBSA-N 2 2 170.256 0.220 10 30 ACEELP C=C[C@H]([NH3+])[C@@H]1C[N@@H+](CC)CCO1 226093669 344492179 /nfs/dbraw/zinc/49/21/79/344492179.db2.gz UZYVKKAPMUZRST-IUCAKERBSA-N 2 2 170.256 0.220 10 30 ACEELP C[C@H]1C[N@H+](C)CC[C@@H]1[NH2+]CCC#N 229603483 344607125 /nfs/dbraw/zinc/60/71/25/344607125.db2.gz SNURPEDJHMYBRM-UWVGGRQHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@H]1C[N@@H+](C)CC[C@@H]1[NH2+]CCC#N 229603483 344607127 /nfs/dbraw/zinc/60/71/27/344607127.db2.gz SNURPEDJHMYBRM-UWVGGRQHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H]1C[N@H+](C)CC[C@@H]1[NH2+]CCC#N 229603476 344607190 /nfs/dbraw/zinc/60/71/90/344607190.db2.gz SNURPEDJHMYBRM-ZJUUUORDSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H]1C[N@@H+](C)CC[C@@H]1[NH2+]CCC#N 229603476 344607191 /nfs/dbraw/zinc/60/71/91/344607191.db2.gz SNURPEDJHMYBRM-ZJUUUORDSA-N 2 2 181.283 0.830 10 30 ACEELP C#C[C@@H](CC)[NH2+][C@H]1CC[NH2+]C1 229876546 344618622 /nfs/dbraw/zinc/61/86/22/344618622.db2.gz HRFHUVNPPDNFPA-IUCAKERBSA-N 2 2 152.241 0.350 10 30 ACEELP CC[C@H]([NH3+])C#CCc1[nH+]ccn1C 229905494 344619901 /nfs/dbraw/zinc/61/99/01/344619901.db2.gz LROSUPGJCHEQNA-VIFPVBQESA-N 2 2 177.251 0.703 10 30 ACEELP C=C[C@@H](C)[NH2+][C@]1(C)CC[NH2+]C1 230743531 344642018 /nfs/dbraw/zinc/64/20/18/344642018.db2.gz PDVIAYOFKBAVIZ-RKDXNWHRSA-N 2 2 154.257 0.903 10 30 ACEELP CC#CC[C@@H]([NH3+])[C@H]1CSCC[N@@H+]1C 232554672 344681952 /nfs/dbraw/zinc/68/19/52/344681952.db2.gz SYNAFXMGHNQZEH-NXEZZACHSA-N 2 2 198.335 0.774 10 30 ACEELP CC#CC[C@@H]([NH3+])[C@H]1CSCC[N@H+]1C 232554672 344681953 /nfs/dbraw/zinc/68/19/53/344681953.db2.gz SYNAFXMGHNQZEH-NXEZZACHSA-N 2 2 198.335 0.774 10 30 ACEELP CC#CC[C@@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 232554395 344682015 /nfs/dbraw/zinc/68/20/15/344682015.db2.gz SYNAFXMGHNQZEH-ZJUUUORDSA-N 2 2 198.335 0.774 10 30 ACEELP CC#CC[C@@H]([NH3+])[C@@H]1CSCC[N@H+]1C 232554395 344682016 /nfs/dbraw/zinc/68/20/16/344682016.db2.gz SYNAFXMGHNQZEH-ZJUUUORDSA-N 2 2 198.335 0.774 10 30 ACEELP CC#CC[C@H]([NH3+])[C@H]1CSCC[N@@H+]1C 232563399 344683391 /nfs/dbraw/zinc/68/33/91/344683391.db2.gz SYNAFXMGHNQZEH-VHSXEESVSA-N 2 2 198.335 0.774 10 30 ACEELP CC#CC[C@H]([NH3+])[C@H]1CSCC[N@H+]1C 232563399 344683392 /nfs/dbraw/zinc/68/33/92/344683392.db2.gz SYNAFXMGHNQZEH-VHSXEESVSA-N 2 2 198.335 0.774 10 30 ACEELP C#CC[C@@H]([NH3+])[C@H]1CSCC[N@H+]1C 234326620 344717539 /nfs/dbraw/zinc/71/75/39/344717539.db2.gz BUTCGUNPXCVMGB-RKDXNWHRSA-N 2 2 184.308 0.384 10 30 ACEELP C#CC[C@@H]([NH3+])[C@H]1CSCC[N@@H+]1C 234326620 344717541 /nfs/dbraw/zinc/71/75/41/344717541.db2.gz BUTCGUNPXCVMGB-RKDXNWHRSA-N 2 2 184.308 0.384 10 30 ACEELP C=CC[C@@H]([NH3+])[C@H]1CSCC[N@H+]1C 234326646 344717569 /nfs/dbraw/zinc/71/75/69/344717569.db2.gz IEUGMRLXJYQWHN-RKDXNWHRSA-N 2 2 186.324 0.937 10 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252547258 344901297 /nfs/dbraw/zinc/90/12/97/344901297.db2.gz LHQYVSKQNHAATK-QWRGUYRKSA-N 2 2 194.278 0.072 10 30 ACEELP C[C@@H]1[C@H]2C[NH2+]C[C@H]2C[N@H+]1CCC#N 252558296 344901979 /nfs/dbraw/zinc/90/19/79/344901979.db2.gz OYNOPTJHLPBTJM-KXUCPTDWSA-N 2 2 179.267 0.440 10 30 ACEELP C[C@H]([NH3+])[C@@H]1CC[N@H+]([C@H](C)CC#N)C1 252786922 344913871 /nfs/dbraw/zinc/91/38/71/344913871.db2.gz QAWDOPOREFPUBZ-KXUCPTDWSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H]([NH3+])[C@H]1CC[N@@H+]([C@H](C)CC#N)C1 252786923 344914006 /nfs/dbraw/zinc/91/40/06/344914006.db2.gz QAWDOPOREFPUBZ-UTLUCORTSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H](C#N)C[N@@H+]1CC[C@H]([NH3+])C[C@H]1C 252688634 344908310 /nfs/dbraw/zinc/90/83/10/344908310.db2.gz OVMSJFVUHBMSFY-BBBLOLIVSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H](C#N)C[N@H+]1CC[C@H]([NH3+])C[C@H]1C 252688634 344908311 /nfs/dbraw/zinc/90/83/11/344908311.db2.gz OVMSJFVUHBMSFY-BBBLOLIVSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H](C#N)C[N@@H+]1CC[C@@H]([NH3+])C[C@H]1C 252688635 344908358 /nfs/dbraw/zinc/90/83/58/344908358.db2.gz OVMSJFVUHBMSFY-OPRDCNLKSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H](C#N)C[N@H+]1CC[C@@H]([NH3+])C[C@H]1C 252688635 344908359 /nfs/dbraw/zinc/90/83/59/344908359.db2.gz OVMSJFVUHBMSFY-OPRDCNLKSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H](C#N)C[N@@H+]1CC[C@H]([NH3+])C[C@@H]1C 252688636 344908366 /nfs/dbraw/zinc/90/83/66/344908366.db2.gz OVMSJFVUHBMSFY-UTLUCORTSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H](C#N)C[N@H+]1CC[C@H]([NH3+])C[C@@H]1C 252688636 344908367 /nfs/dbraw/zinc/90/83/67/344908367.db2.gz OVMSJFVUHBMSFY-UTLUCORTSA-N 2 2 181.283 0.958 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@H](OC)C[C@H]1C[NH3+] 252936891 344919843 /nfs/dbraw/zinc/91/98/43/344919843.db2.gz GJINUBXQCUOVQI-DCAQKATOSA-N 2 2 196.294 0.446 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@H](OC)C[C@H]1C[NH3+] 252936891 344919844 /nfs/dbraw/zinc/91/98/44/344919844.db2.gz GJINUBXQCUOVQI-DCAQKATOSA-N 2 2 196.294 0.446 10 30 ACEELP C#C[C@@H](C)[N@H+](C)[C@H]1CCC[NH2+]C1 252939858 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181.283 0.830 10 30 ACEELP C[NH2+]CC1CC[NH+]([C@H](C)C#N)CC1 63166290 343403513 /nfs/dbraw/zinc/40/35/13/343403513.db2.gz RAWOIPAWIXAFCZ-SECBINFHSA-N 2 2 181.283 0.830 10 30 ACEELP C#CC[N@H+]1CCCC[C@@H]1C[NH2+]C 63169040 343403587 /nfs/dbraw/zinc/40/35/87/343403587.db2.gz AWPMFTFVBUEUEW-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@@H+]1CCCC[C@@H]1C[NH2+]C 63169040 343403588 /nfs/dbraw/zinc/40/35/88/343403588.db2.gz AWPMFTFVBUEUEW-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@H+]1CCCC[C@H]1C[NH2+]C 63169039 343403685 /nfs/dbraw/zinc/40/36/85/343403685.db2.gz AWPMFTFVBUEUEW-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@@H+]1CCCC[C@H]1C[NH2+]C 63169039 343403686 /nfs/dbraw/zinc/40/36/86/343403686.db2.gz AWPMFTFVBUEUEW-JTQLQIEISA-N 2 2 166.268 0.694 10 30 ACEELP C#CC[N@H+]1CCCC[C@@H]1[C@@H](C)[NH3+] 63195783 343406052 /nfs/dbraw/zinc/40/60/52/343406052.db2.gz ZWNUEMQWPHZKOW-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@@H+]1CCCC[C@@H]1[C@@H](C)[NH3+] 63195783 343406055 /nfs/dbraw/zinc/40/60/55/343406055.db2.gz ZWNUEMQWPHZKOW-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+]1CCCC[C@H]1[C@@H](C)[NH3+] 63195781 343406154 /nfs/dbraw/zinc/40/61/54/343406154.db2.gz ZWNUEMQWPHZKOW-ZJUUUORDSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@@H+]1CCCC[C@H]1[C@@H](C)[NH3+] 63195781 343406156 /nfs/dbraw/zinc/40/61/56/343406156.db2.gz ZWNUEMQWPHZKOW-ZJUUUORDSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+]1CCCC[C@@H]1[C@H](C)[NH3+] 63195782 343406165 /nfs/dbraw/zinc/40/61/65/343406165.db2.gz ZWNUEMQWPHZKOW-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@@H+]1CCCC[C@@H]1[C@H](C)[NH3+] 63195782 343406167 /nfs/dbraw/zinc/40/61/67/343406167.db2.gz ZWNUEMQWPHZKOW-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+]1CCCC[C@H]1[C@H](C)[NH3+] 63195780 343406194 /nfs/dbraw/zinc/40/61/94/343406194.db2.gz ZWNUEMQWPHZKOW-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@@H+]1CCCC[C@H]1[C@H](C)[NH3+] 63195780 343406195 /nfs/dbraw/zinc/40/61/95/343406195.db2.gz ZWNUEMQWPHZKOW-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP N#C[C@@]([NH3+])(Cn1cc[nH+]c1)C1CC1 68903805 343414422 /nfs/dbraw/zinc/41/44/22/343414422.db2.gz ZDGHXESOAJGNRK-SECBINFHSA-N 2 2 176.223 0.514 10 30 ACEELP Cc1[nH+]ccn1C[C@]([NH3+])(C#N)C1CC1 68903883 343414438 /nfs/dbraw/zinc/41/44/38/343414438.db2.gz KMTLRZHTFJNLIW-SNVBAGLBSA-N 2 2 190.250 0.823 10 30 ACEELP N#C[C@]([NH3+])(Cn1cc[nH+]c1)C1CC1 68903798 343414530 /nfs/dbraw/zinc/41/45/30/343414530.db2.gz ZDGHXESOAJGNRK-VIFPVBQESA-N 2 2 176.223 0.514 10 30 ACEELP Cc1[nH+]ccn1C[C@@]([NH3+])(C#N)C1CC1 68903876 343414667 /nfs/dbraw/zinc/41/46/67/343414667.db2.gz KMTLRZHTFJNLIW-JTQLQIEISA-N 2 2 190.250 0.823 10 30 ACEELP C#CC[N@@H+]1CC[C@H](C)[C@@H]([NH3+])C1 69719782 343436211 /nfs/dbraw/zinc/43/62/11/343436211.db2.gz VJWZWTPIYXAWKS-IUCAKERBSA-N 2 2 152.241 0.289 10 30 ACEELP C#CCC[NH2+][C@@H]1CCC[NH2+]C1 69768223 343440379 /nfs/dbraw/zinc/44/03/79/343440379.db2.gz OYVARGPTHKMLSU-SECBINFHSA-N 2 2 152.241 0.351 10 30 ACEELP C#CC(C)(C)[NH2+]Cc1c[nH+]c[nH]1 69680322 343432740 /nfs/dbraw/zinc/43/27/40/343432740.db2.gz UIWWJYIGMUQQPL-UHFFFAOYSA-N 2 2 163.224 0.911 10 30 ACEELP C#CC(C)(C)[N@H+]1CC[C@H]([NH2+]C)C1 69681965 343433283 /nfs/dbraw/zinc/43/32/83/343433283.db2.gz FKICUIZQPXOIAB-VIFPVBQESA-N 2 2 166.268 0.692 10 30 ACEELP C#CC(C)(C)[N@@H+]1CC[C@H]([NH2+]C)C1 69681965 343433282 /nfs/dbraw/zinc/43/32/82/343433282.db2.gz FKICUIZQPXOIAB-VIFPVBQESA-N 2 2 166.268 0.692 10 30 ACEELP C#CC(C)(C)[N@@H+]1CC[C@H]([NH3+])C1 69682038 343433301 /nfs/dbraw/zinc/43/33/01/343433301.db2.gz UDGYONVTEBFRIQ-QMMMGPOBSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC(C)(C)[N@H+]1CC[C@H]([NH3+])C1 69682038 343433303 /nfs/dbraw/zinc/43/33/03/343433303.db2.gz UDGYONVTEBFRIQ-QMMMGPOBSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC(C)(C)[N@@H+]1CC[C@@H]([NH3+])C1 69682041 343433340 /nfs/dbraw/zinc/43/33/40/343433340.db2.gz UDGYONVTEBFRIQ-MRVPVSSYSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC(C)(C)[N@H+]1CC[C@@H]([NH3+])C1 69682041 343433341 /nfs/dbraw/zinc/43/33/41/343433341.db2.gz UDGYONVTEBFRIQ-MRVPVSSYSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC(C)(C)[N@@H+]1CC[C@@H]([NH2+]C)C1 69681969 343433411 /nfs/dbraw/zinc/43/34/11/343433411.db2.gz FKICUIZQPXOIAB-SECBINFHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC(C)(C)[N@H+]1CC[C@@H]([NH2+]C)C1 69681969 343433412 /nfs/dbraw/zinc/43/34/12/343433412.db2.gz FKICUIZQPXOIAB-SECBINFHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[N@@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 69719780 343436207 /nfs/dbraw/zinc/43/62/07/343436207.db2.gz VJWZWTPIYXAWKS-BDAKNGLRSA-N 2 2 152.241 0.289 10 30 ACEELP C#CC[N@H+]1CC[C@H](C)[C@@H]([NH3+])C1 69719782 343436210 /nfs/dbraw/zinc/43/62/10/343436210.db2.gz VJWZWTPIYXAWKS-IUCAKERBSA-N 2 2 152.241 0.289 10 30 ACEELP C#CC[N@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 69719780 343436206 /nfs/dbraw/zinc/43/62/06/343436206.db2.gz VJWZWTPIYXAWKS-BDAKNGLRSA-N 2 2 152.241 0.289 10 30 ACEELP C=CC[N@H+]1CC[C@H](C)[C@@H]([NH3+])C1 69720049 343436266 /nfs/dbraw/zinc/43/62/66/343436266.db2.gz FAVGVGNNGKOADX-IUCAKERBSA-N 2 2 154.257 0.842 10 30 ACEELP C=CC[N@@H+]1CC[C@H](C)[C@@H]([NH3+])C1 69720049 343436268 /nfs/dbraw/zinc/43/62/68/343436268.db2.gz FAVGVGNNGKOADX-IUCAKERBSA-N 2 2 154.257 0.842 10 30 ACEELP C=CC[N@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 69720048 343436337 /nfs/dbraw/zinc/43/63/37/343436337.db2.gz FAVGVGNNGKOADX-BDAKNGLRSA-N 2 2 154.257 0.842 10 30 ACEELP C=CC[N@@H+]1CC[C@@H](C)[C@@H]([NH3+])C1 69720048 343436339 /nfs/dbraw/zinc/43/63/39/343436339.db2.gz FAVGVGNNGKOADX-BDAKNGLRSA-N 2 2 154.257 0.842 10 30 ACEELP CC#CC[N@@H+]1CC[C@H](C)[C@H]([NH3+])C1 69720086 343436559 /nfs/dbraw/zinc/43/65/59/343436559.db2.gz HFJOLXHZNOSCEY-VHSXEESVSA-N 2 2 166.268 0.679 10 30 ACEELP CC#CC[N@H+]1CC[C@H](C)[C@H]([NH3+])C1 69720086 343436562 /nfs/dbraw/zinc/43/65/62/343436562.db2.gz HFJOLXHZNOSCEY-VHSXEESVSA-N 2 2 166.268 0.679 10 30 ACEELP C#CC[N@@H+]1[C@H](C)CCC[C@@H]1C[NH3+] 69722777 343436863 /nfs/dbraw/zinc/43/68/63/343436863.db2.gz VLTKDQRRQSLECS-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+]1[C@H](C)CCC[C@@H]1C[NH3+] 69722777 343436865 /nfs/dbraw/zinc/43/68/65/343436865.db2.gz VLTKDQRRQSLECS-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@@H+]1[C@@H](C)CCC[C@@H]1C[NH3+] 69722778 343436990 /nfs/dbraw/zinc/43/69/90/343436990.db2.gz VLTKDQRRQSLECS-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+]1[C@@H](C)CCC[C@@H]1C[NH3+] 69722778 343436994 /nfs/dbraw/zinc/43/69/94/343436994.db2.gz VLTKDQRRQSLECS-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@@H+]1[C@@H](C)CCC[C@H]1C[NH3+] 69722781 343437357 /nfs/dbraw/zinc/43/73/57/343437357.db2.gz VLTKDQRRQSLECS-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+]1[C@@H](C)CCC[C@H]1C[NH3+] 69722781 343437358 /nfs/dbraw/zinc/43/73/58/343437358.db2.gz VLTKDQRRQSLECS-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@H+]1[C@H](C[NH3+])CCC[C@H]1C 69722780 343437380 /nfs/dbraw/zinc/43/73/80/343437380.db2.gz VLTKDQRRQSLECS-ZJUUUORDSA-N 2 2 166.268 0.821 10 30 ACEELP C#CC[N@@H+]1[C@H](C[NH3+])CCC[C@H]1C 69722780 343437382 /nfs/dbraw/zinc/43/73/82/343437382.db2.gz VLTKDQRRQSLECS-ZJUUUORDSA-N 2 2 166.268 0.821 10 30 ACEELP C[C@@H](C#N)[N@@H+]1CCC[C@H](CC[NH3+])C1 69724395 343437506 /nfs/dbraw/zinc/43/75/06/343437506.db2.gz VSXVLVCJNZLRNT-VHSXEESVSA-N 2 2 181.283 0.959 10 30 ACEELP C[C@@H](C#N)[N@H+]1CCC[C@H](CC[NH3+])C1 69724395 343437508 /nfs/dbraw/zinc/43/75/08/343437508.db2.gz VSXVLVCJNZLRNT-VHSXEESVSA-N 2 2 181.283 0.959 10 30 ACEELP N#CC[N@H+]1CCC[C@@H](CC[NH3+])C1 69724148 343437698 /nfs/dbraw/zinc/43/76/98/343437698.db2.gz USHRPISAYUJTTQ-VIFPVBQESA-N 2 2 167.256 0.571 10 30 ACEELP N#CC[N@@H+]1CCC[C@@H](CC[NH3+])C1 69724148 343437701 /nfs/dbraw/zinc/43/77/01/343437701.db2.gz USHRPISAYUJTTQ-VIFPVBQESA-N 2 2 167.256 0.571 10 30 ACEELP C#CC[N@H+]1CCC[C@H](C)[C@H]1C[NH3+] 69726994 343437713 /nfs/dbraw/zinc/43/77/13/343437713.db2.gz NKNMHBMHABVZLM-VHSXEESVSA-N 2 2 166.268 0.679 10 30 ACEELP C#CC[N@@H+]1CCC[C@H](C)[C@H]1C[NH3+] 69726994 343437716 /nfs/dbraw/zinc/43/77/16/343437716.db2.gz NKNMHBMHABVZLM-VHSXEESVSA-N 2 2 166.268 0.679 10 30 ACEELP C[C@H](C#N)[N@H+]1CCC[C@H](CC[NH3+])C1 69724398 343437723 /nfs/dbraw/zinc/43/77/23/343437723.db2.gz VSXVLVCJNZLRNT-NXEZZACHSA-N 2 2 181.283 0.959 10 30 ACEELP C#CC[N@H+]1CCC[C@@H](C)[C@H]1C[NH3+] 69726992 343437878 /nfs/dbraw/zinc/43/78/78/343437878.db2.gz NKNMHBMHABVZLM-NXEZZACHSA-N 2 2 166.268 0.679 10 30 ACEELP C#CC[N@@H+]1CCC[C@@H](C)[C@H]1C[NH3+] 69726992 343437879 /nfs/dbraw/zinc/43/78/79/343437879.db2.gz NKNMHBMHABVZLM-NXEZZACHSA-N 2 2 166.268 0.679 10 30 ACEELP N#CC[N@H+]1CCC[C@H](CC[NH3+])C1 69724143 343437964 /nfs/dbraw/zinc/43/79/64/343437964.db2.gz USHRPISAYUJTTQ-SECBINFHSA-N 2 2 167.256 0.571 10 30 ACEELP N#CC[N@@H+]1CCC[C@H](CC[NH3+])C1 69724143 343437966 /nfs/dbraw/zinc/43/79/66/343437966.db2.gz USHRPISAYUJTTQ-SECBINFHSA-N 2 2 167.256 0.571 10 30 ACEELP C[C@@H](C#N)[NH+]1CCC(CC[NH3+])CC1 69729991 343438105 /nfs/dbraw/zinc/43/81/05/343438105.db2.gz SDAQNPAVBJBBDF-VIFPVBQESA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H](C#N)[NH+]1CCC(CC[NH3+])CC1 69729995 343438386 /nfs/dbraw/zinc/43/83/86/343438386.db2.gz SDAQNPAVBJBBDF-SECBINFHSA-N 2 2 181.283 0.959 10 30 ACEELP C#CCC[NH2+][C@H]1CCC[NH2+]C1 69768224 343440907 /nfs/dbraw/zinc/44/09/07/343440907.db2.gz OYVARGPTHKMLSU-VIFPVBQESA-N 2 2 152.241 0.351 10 30 ACEELP C=C(C)C[N@@H+](C)[C@H]1CC[NH2+]C1 70895154 343539766 /nfs/dbraw/zinc/53/97/66/343539766.db2.gz JYFVNTXKXUGYHD-VIFPVBQESA-N 2 2 154.257 0.856 10 30 ACEELP C=C(C)C[N@H+](C)[C@H]1CC[NH2+]C1 70895154 343539769 /nfs/dbraw/zinc/53/97/69/343539769.db2.gz JYFVNTXKXUGYHD-VIFPVBQESA-N 2 2 154.257 0.856 10 30 ACEELP C=C(C)C[N@@H+](C)[C@@H]1CC[NH2+]C1 70895150 343539810 /nfs/dbraw/zinc/53/98/10/343539810.db2.gz JYFVNTXKXUGYHD-SECBINFHSA-N 2 2 154.257 0.856 10 30 ACEELP C=C(C)C[N@H+](C)[C@@H]1CC[NH2+]C1 70895150 343539812 /nfs/dbraw/zinc/53/98/12/343539812.db2.gz JYFVNTXKXUGYHD-SECBINFHSA-N 2 2 154.257 0.856 10 30 ACEELP C=C[C@H](C)[N@H+](C)[C@@H]1CC[NH2+]C1 70896166 343540484 /nfs/dbraw/zinc/54/04/84/343540484.db2.gz KUCWDBJTRZUMTA-DTWKUNHWSA-N 2 2 154.257 0.855 10 30 ACEELP C=C[C@H](C)[N@@H+](C)[C@@H]1CC[NH2+]C1 70896166 343540488 /nfs/dbraw/zinc/54/04/88/343540488.db2.gz KUCWDBJTRZUMTA-DTWKUNHWSA-N 2 2 154.257 0.855 10 30 ACEELP C=C[C@@H](C)[N@H+](C)[C@@H]1CC[NH2+]C1 70896170 343540515 /nfs/dbraw/zinc/54/05/15/343540515.db2.gz KUCWDBJTRZUMTA-RKDXNWHRSA-N 2 2 154.257 0.855 10 30 ACEELP C=C[C@@H](C)[N@@H+](C)[C@@H]1CC[NH2+]C1 70896170 343540518 /nfs/dbraw/zinc/54/05/18/343540518.db2.gz KUCWDBJTRZUMTA-RKDXNWHRSA-N 2 2 154.257 0.855 10 30 ACEELP N#C[C@H]([NH3+])Cn1c[nH+]c2c1CCCC2 126919918 343800423 /nfs/dbraw/zinc/80/04/23/343800423.db2.gz UYOCNZMTJUYSAQ-QMMMGPOBSA-N 2 2 190.250 0.613 10 30 ACEELP C#CC[NH2+][C@@H]1CC[N@H+](C)[C@H](C)C1 129697233 343855326 /nfs/dbraw/zinc/85/53/26/343855326.db2.gz STYIDNLTMAFVGI-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[NH2+][C@@H]1CC[N@@H+](C)[C@H](C)C1 129697233 343855328 /nfs/dbraw/zinc/85/53/28/343855328.db2.gz STYIDNLTMAFVGI-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[NH2+][C@H]1CC[N@H+](C)[C@H](C)C1 129697705 343855371 /nfs/dbraw/zinc/85/53/71/343855371.db2.gz STYIDNLTMAFVGI-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[NH2+][C@H]1CC[N@@H+](C)[C@H](C)C1 129697705 343855374 /nfs/dbraw/zinc/85/53/74/343855374.db2.gz STYIDNLTMAFVGI-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[NH2+][C@H]1CC[N@H+](C)[C@@H](C)C1 129697939 343855456 /nfs/dbraw/zinc/85/54/56/343855456.db2.gz STYIDNLTMAFVGI-UWVGGRQHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[NH2+][C@H]1CC[N@@H+](C)[C@@H](C)C1 129697939 343855458 /nfs/dbraw/zinc/85/54/58/343855458.db2.gz STYIDNLTMAFVGI-UWVGGRQHSA-N 2 2 166.268 0.692 10 30 ACEELP C#CC[N@@H+](C)CC1([NH3+])CCC1 130291596 343866236 /nfs/dbraw/zinc/86/62/36/343866236.db2.gz BMFRBFDXIBIRBO-UHFFFAOYSA-N 2 2 152.241 0.433 10 30 ACEELP C#CC[N@H+](C)CC1([NH3+])CCC1 130291596 343866238 /nfs/dbraw/zinc/86/62/38/343866238.db2.gz BMFRBFDXIBIRBO-UHFFFAOYSA-N 2 2 152.241 0.433 10 30 ACEELP C#CC[N@@H+](C)CC(C)(C)[NH3+] 130340117 343866701 /nfs/dbraw/zinc/86/67/01/343866701.db2.gz WYSVHNRJIVORIQ-UHFFFAOYSA-N 2 2 140.230 0.289 10 30 ACEELP C#CC[N@H+](C)CC(C)(C)[NH3+] 130340117 343866703 /nfs/dbraw/zinc/86/67/03/343866703.db2.gz WYSVHNRJIVORIQ-UHFFFAOYSA-N 2 2 140.230 0.289 10 30 ACEELP C#CC[N@@H+](C)CC1([NH3+])CC1 130325543 343866971 /nfs/dbraw/zinc/86/69/71/343866971.db2.gz KHHFVXFEBNNDAH-UHFFFAOYSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC[N@H+](C)CC1([NH3+])CC1 130325543 343866973 /nfs/dbraw/zinc/86/69/73/343866973.db2.gz KHHFVXFEBNNDAH-UHFFFAOYSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC[N@@H+](C)CC1([NH3+])CCOCC1 130331047 343866979 /nfs/dbraw/zinc/86/69/79/343866979.db2.gz HNNGCEPAZKWUGE-UHFFFAOYSA-N 2 2 182.267 0.059 10 30 ACEELP C#CC[N@H+](C)CC1([NH3+])CCOCC1 130331047 343866981 /nfs/dbraw/zinc/86/69/81/343866981.db2.gz HNNGCEPAZKWUGE-UHFFFAOYSA-N 2 2 182.267 0.059 10 30 ACEELP C#CCCn1c[nH+]cc1C[NH3+] 130399167 343867868 /nfs/dbraw/zinc/86/78/68/343867868.db2.gz FXGOCNXRMHOFOX-UHFFFAOYSA-N 2 2 149.197 0.365 10 30 ACEELP C#CCN(C)c1cc[nH+]cc1C[NH3+] 130802019 343875409 /nfs/dbraw/zinc/87/54/09/343875409.db2.gz XFLNFGFKPFZKOI-UHFFFAOYSA-N 2 2 175.235 0.610 10 30 ACEELP N#CCC1(C[N@H+]2CC[C@@H]([NH3+])C2)CC1 130830696 343875619 /nfs/dbraw/zinc/87/56/19/343875619.db2.gz UQZMNSOVJRGWFV-SECBINFHSA-N 2 2 179.267 0.713 10 30 ACEELP N#CCC1(C[N@@H+]2CC[C@@H]([NH3+])C2)CC1 130830696 343875623 /nfs/dbraw/zinc/87/56/23/343875623.db2.gz UQZMNSOVJRGWFV-SECBINFHSA-N 2 2 179.267 0.713 10 30 ACEELP CC(C)(C#N)CC[N@@H+]1CC[C@@H]([NH3+])C1 130864530 343876181 /nfs/dbraw/zinc/87/61/81/343876181.db2.gz HYDKAUKVGZTIFM-SECBINFHSA-N 2 2 181.283 0.959 10 30 ACEELP CC(C)(C#N)CC[N@H+]1CC[C@@H]([NH3+])C1 130864530 343876185 /nfs/dbraw/zinc/87/61/85/343876185.db2.gz HYDKAUKVGZTIFM-SECBINFHSA-N 2 2 181.283 0.959 10 30 ACEELP C=C[C@@H](C)[N@@H+]1CC[C@@H]([NH3+])C1 130861756 343876503 /nfs/dbraw/zinc/87/65/03/343876503.db2.gz SAPNBJGBRWTHKT-HTQZYQBOSA-N 2 2 140.230 0.594 10 30 ACEELP C=C[C@@H](C)[N@H+]1CC[C@@H]([NH3+])C1 130861756 343876505 /nfs/dbraw/zinc/87/65/05/343876505.db2.gz SAPNBJGBRWTHKT-HTQZYQBOSA-N 2 2 140.230 0.594 10 30 ACEELP C=C[C@H](C)[N@@H+]1CC[C@@H]([NH3+])C1 130861566 343876629 /nfs/dbraw/zinc/87/66/29/343876629.db2.gz SAPNBJGBRWTHKT-JGVFFNPUSA-N 2 2 140.230 0.594 10 30 ACEELP C=C[C@H](C)[N@H+]1CC[C@@H]([NH3+])C1 130861566 343876632 /nfs/dbraw/zinc/87/66/32/343876632.db2.gz SAPNBJGBRWTHKT-JGVFFNPUSA-N 2 2 140.230 0.594 10 30 ACEELP C=C(CC)C[N@@H+]1CC[C@@H]([NH3+])C1 130855322 343876733 /nfs/dbraw/zinc/87/67/33/343876733.db2.gz BLOQTXWDGNAYMN-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP C=C(CC)C[N@H+]1CC[C@@H]([NH3+])C1 130855322 343876734 /nfs/dbraw/zinc/87/67/34/343876734.db2.gz BLOQTXWDGNAYMN-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP N#CCC1(C[N@H+]2CC[C@H]([NH3+])C2)CC1 130878174 343877055 /nfs/dbraw/zinc/87/70/55/343877055.db2.gz UQZMNSOVJRGWFV-VIFPVBQESA-N 2 2 179.267 0.713 10 30 ACEELP C=C(CC)C[N@@H+]1CC[C@H]([NH3+])C1 130890509 343877105 /nfs/dbraw/zinc/87/71/05/343877105.db2.gz BLOQTXWDGNAYMN-VIFPVBQESA-N 2 2 154.257 0.986 10 30 ACEELP C=C(CC)C[N@H+]1CC[C@H]([NH3+])C1 130890509 343877106 /nfs/dbraw/zinc/87/71/06/343877106.db2.gz BLOQTXWDGNAYMN-VIFPVBQESA-N 2 2 154.257 0.986 10 30 ACEELP CC(C)(C#N)CC[N@@H+]1CC[C@H]([NH3+])C1 130893580 343877305 /nfs/dbraw/zinc/87/73/05/343877305.db2.gz HYDKAUKVGZTIFM-VIFPVBQESA-N 2 2 181.283 0.959 10 30 ACEELP CC(C)(C#N)CC[N@H+]1CC[C@H]([NH3+])C1 130893580 343877306 /nfs/dbraw/zinc/87/73/06/343877306.db2.gz HYDKAUKVGZTIFM-VIFPVBQESA-N 2 2 181.283 0.959 10 30 ACEELP C=CCn1c[nH+]cc1[C@H]1C[NH2+]CCO1 131242844 343882920 /nfs/dbraw/zinc/88/29/20/343882920.db2.gz DTJXAMDTKKHHLN-SNVBAGLBSA-N 2 2 193.250 0.730 10 30 ACEELP C=CCn1c[nH+]cc1[C@@H]1C[NH2+]CCO1 131242621 343882982 /nfs/dbraw/zinc/88/29/82/343882982.db2.gz DTJXAMDTKKHHLN-JTQLQIEISA-N 2 2 193.250 0.730 10 30 ACEELP C#CCn1c[nH+]cc1[C@H]1CC[NH2+]C1 131272106 343883338 /nfs/dbraw/zinc/88/33/38/343883338.db2.gz BKYFDZOWKVQZGI-VIFPVBQESA-N 2 2 175.235 0.593 10 30 ACEELP C#CCn1c[nH+]cc1[C@@H]1CC[NH2+]C1 131271898 343883392 /nfs/dbraw/zinc/88/33/92/343883392.db2.gz BKYFDZOWKVQZGI-SECBINFHSA-N 2 2 175.235 0.593 10 30 ACEELP C#CCn1c[nH+]cc1C1C[NH2+]C1 131273492 343883440 /nfs/dbraw/zinc/88/34/40/343883440.db2.gz FIJXNRMIUHFHEE-UHFFFAOYSA-N 2 2 161.208 0.203 10 30 ACEELP C#CCCn1c[nH+]cc1C1C[NH2+]C1 131388213 343885113 /nfs/dbraw/zinc/88/51/13/343885113.db2.gz PFDUJRGWNVGMPG-UHFFFAOYSA-N 2 2 175.235 0.593 10 30 ACEELP CC#CCn1c[nH+]cc1C1C[NH2+]C1 131494625 343885698 /nfs/dbraw/zinc/88/56/98/343885698.db2.gz BVPBVIOLXBRSTD-UHFFFAOYSA-N 2 2 175.235 0.593 10 30 ACEELP CC#CCn1c[nH+]cc1[C@H]1CC[NH2+]C1 131493086 343885806 /nfs/dbraw/zinc/88/58/06/343885806.db2.gz ZNIBDUIBZHXZFB-JTQLQIEISA-N 2 2 189.262 0.983 10 30 ACEELP C=C[C@@H]([NH3+])[C@@H]1C[N@@H+](C)CCCN1C 132289989 343895959 /nfs/dbraw/zinc/89/59/59/343895959.db2.gz DDUOTFZPKSQAIV-ZJUUUORDSA-N 2 2 183.299 0.136 10 30 ACEELP C=C[C@@H]([NH3+])[C@@H]1C[N@H+](C)CCCN1C 132289989 343895961 /nfs/dbraw/zinc/89/59/61/343895961.db2.gz DDUOTFZPKSQAIV-ZJUUUORDSA-N 2 2 183.299 0.136 10 30 ACEELP C=CC[NH2+][C@H]1CCC[N@@H+](C)C1 134234498 343937334 /nfs/dbraw/zinc/93/73/34/343937334.db2.gz XDBYJRWCOXMCGU-VIFPVBQESA-N 2 2 154.257 0.856 10 30 ACEELP C=CC[NH2+][C@H]1CCC[N@H+](C)C1 134234498 343937336 /nfs/dbraw/zinc/93/73/36/343937336.db2.gz XDBYJRWCOXMCGU-VIFPVBQESA-N 2 2 154.257 0.856 10 30 ACEELP C=CC[NH2+][C@@H]1CCC[N@@H+](C)C1 134234524 343937596 /nfs/dbraw/zinc/93/75/96/343937596.db2.gz XDBYJRWCOXMCGU-SECBINFHSA-N 2 2 154.257 0.856 10 30 ACEELP C=CC[NH2+][C@@H]1CCC[N@H+](C)C1 134234524 343937599 /nfs/dbraw/zinc/93/75/99/343937599.db2.gz XDBYJRWCOXMCGU-SECBINFHSA-N 2 2 154.257 0.856 10 30 ACEELP C#C[C@@H](C)[N@H+]1CCC[NH2+]CC1 135158801 343955612 /nfs/dbraw/zinc/95/56/12/343955612.db2.gz ZFWMBUOEQSOWLK-SECBINFHSA-N 2 2 152.241 0.303 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CCC[NH2+]CC1 135158801 343955610 /nfs/dbraw/zinc/95/56/10/343955610.db2.gz ZFWMBUOEQSOWLK-SECBINFHSA-N 2 2 152.241 0.303 10 30 ACEELP C#C[C@H](C)[N@@H+]1CCC[NH2+]CC1 135158780 343955706 /nfs/dbraw/zinc/95/57/06/343955706.db2.gz ZFWMBUOEQSOWLK-VIFPVBQESA-N 2 2 152.241 0.303 10 30 ACEELP C#C[C@H](C)[N@H+]1CCC[NH2+]CC1 135158780 343955708 /nfs/dbraw/zinc/95/57/08/343955708.db2.gz ZFWMBUOEQSOWLK-VIFPVBQESA-N 2 2 152.241 0.303 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@H]([NH3+])C1 135173603 343956518 /nfs/dbraw/zinc/95/65/18/343956518.db2.gz QYRVWPVTYMCFTO-YUMQZZPRSA-N 2 2 138.214 0.041 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@H]([NH3+])C1 135173603 343956520 /nfs/dbraw/zinc/95/65/20/343956520.db2.gz QYRVWPVTYMCFTO-YUMQZZPRSA-N 2 2 138.214 0.041 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CCCC[C@@H]1C[NH3+] 135173379 343956528 /nfs/dbraw/zinc/95/65/28/343956528.db2.gz BGGYGRMDLMELCZ-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@@H](C)[N@H+]1CCCC[C@@H]1C[NH3+] 135173379 343956530 /nfs/dbraw/zinc/95/65/30/343956530.db2.gz BGGYGRMDLMELCZ-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@H](C)[N@@H+]1CCCC[C@@H]1C[NH3+] 135173356 343956544 /nfs/dbraw/zinc/95/65/44/343956544.db2.gz BGGYGRMDLMELCZ-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@H](C)[N@H+]1CCCC[C@@H]1C[NH3+] 135173356 343956545 /nfs/dbraw/zinc/95/65/45/343956545.db2.gz BGGYGRMDLMELCZ-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@H](C)[N@H+]1CCC[C@@H]1C[NH2+]C 135173672 343956575 /nfs/dbraw/zinc/95/65/75/343956575.db2.gz MSHQVNWWHKTGEZ-VHSXEESVSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@H](C)[N@@H+]1CCC[C@@H]1C[NH2+]C 135173672 343956577 /nfs/dbraw/zinc/95/65/77/343956577.db2.gz MSHQVNWWHKTGEZ-VHSXEESVSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@@H]([NH3+])C1 135173556 343956681 /nfs/dbraw/zinc/95/66/81/343956681.db2.gz QYRVWPVTYMCFTO-JGVFFNPUSA-N 2 2 138.214 0.041 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@@H]([NH3+])C1 135173556 343956682 /nfs/dbraw/zinc/95/66/82/343956682.db2.gz QYRVWPVTYMCFTO-JGVFFNPUSA-N 2 2 138.214 0.041 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CC[C@H]([NH3+])C1 135173620 343956689 /nfs/dbraw/zinc/95/66/89/343956689.db2.gz QYRVWPVTYMCFTO-SFYZADRCSA-N 2 2 138.214 0.041 10 30 ACEELP C#C[C@@H](C)[N@H+]1CC[C@H]([NH3+])C1 135173620 343956690 /nfs/dbraw/zinc/95/66/90/343956690.db2.gz QYRVWPVTYMCFTO-SFYZADRCSA-N 2 2 138.214 0.041 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CC[C@@H]([NH3+])C1 135173574 343956700 /nfs/dbraw/zinc/95/67/00/343956700.db2.gz QYRVWPVTYMCFTO-HTQZYQBOSA-N 2 2 138.214 0.041 10 30 ACEELP C#C[C@@H](C)[N@H+]1CC[C@@H]([NH3+])C1 135173574 343956703 /nfs/dbraw/zinc/95/67/03/343956703.db2.gz QYRVWPVTYMCFTO-HTQZYQBOSA-N 2 2 138.214 0.041 10 30 ACEELP C#C[C@H](C)[N@@H+]1CCC[C@H]([NH3+])C1 135173248 343956708 /nfs/dbraw/zinc/95/67/08/343956708.db2.gz CRDFSAPNXZYNMR-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@H](C)[N@H+]1CCC[C@H]([NH3+])C1 135173248 343956710 /nfs/dbraw/zinc/95/67/10/343956710.db2.gz CRDFSAPNXZYNMR-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CCC[C@@H]1C[NH2+]C 135173690 343956775 /nfs/dbraw/zinc/95/67/75/343956775.db2.gz MSHQVNWWHKTGEZ-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CCC[C@H]([NH3+])C1 135173269 343956731 /nfs/dbraw/zinc/95/67/31/343956731.db2.gz CRDFSAPNXZYNMR-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@@H](C)[N@H+]1CCC[C@H]([NH3+])C1 135173269 343956733 /nfs/dbraw/zinc/95/67/33/343956733.db2.gz CRDFSAPNXZYNMR-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@@H](C)[N@H+]1CCC[C@@H]1C[NH2+]C 135173690 343956772 /nfs/dbraw/zinc/95/67/72/343956772.db2.gz MSHQVNWWHKTGEZ-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP CC(C)=CC(=O)C[NH+]1CCC([NH3+])CC1 135426748 343962866 /nfs/dbraw/zinc/96/28/66/343962866.db2.gz JRIOTPSVMJQKRQ-UHFFFAOYSA-N 2 2 196.294 0.945 10 30 ACEELP C=CC[NH2+][C@@H]1C[C@@H](C)[N@@H+](C)C1 148006320 344045725 /nfs/dbraw/zinc/04/57/25/344045725.db2.gz ZOHMRLVSCXUHNJ-RKDXNWHRSA-N 2 2 154.257 0.855 10 30 ACEELP C=CC[NH2+][C@@H]1C[C@@H](C)[N@H+](C)C1 148006320 344045728 /nfs/dbraw/zinc/04/57/28/344045728.db2.gz ZOHMRLVSCXUHNJ-RKDXNWHRSA-N 2 2 154.257 0.855 10 30 ACEELP C=CC[NH2+][C@@H]1C[C@H](C)[N@@H+](C)C1 148006525 344045836 /nfs/dbraw/zinc/04/58/36/344045836.db2.gz ZOHMRLVSCXUHNJ-DTWKUNHWSA-N 2 2 154.257 0.855 10 30 ACEELP C=CC[NH2+][C@@H]1C[C@H](C)[N@H+](C)C1 148006525 344045838 /nfs/dbraw/zinc/04/58/38/344045838.db2.gz ZOHMRLVSCXUHNJ-DTWKUNHWSA-N 2 2 154.257 0.855 10 30 ACEELP C=CC[NH2+][C@H]1C[C@@H](C)[N@@H+](C)C1 148005915 344046015 /nfs/dbraw/zinc/04/60/15/344046015.db2.gz ZOHMRLVSCXUHNJ-BDAKNGLRSA-N 2 2 154.257 0.855 10 30 ACEELP C=CC[NH2+][C@H]1C[C@@H](C)[N@H+](C)C1 148005915 344046018 /nfs/dbraw/zinc/04/60/18/344046018.db2.gz ZOHMRLVSCXUHNJ-BDAKNGLRSA-N 2 2 154.257 0.855 10 30 ACEELP C=CC[NH2+][C@H]1C[C@H](C)[N@@H+](C)C1 148006130 344046169 /nfs/dbraw/zinc/04/61/69/344046169.db2.gz ZOHMRLVSCXUHNJ-IUCAKERBSA-N 2 2 154.257 0.855 10 30 ACEELP C=CC[NH2+][C@H]1C[C@H](C)[N@H+](C)C1 148006130 344046170 /nfs/dbraw/zinc/04/61/70/344046170.db2.gz ZOHMRLVSCXUHNJ-IUCAKERBSA-N 2 2 154.257 0.855 10 30 ACEELP C#CCC[NH2+][C@@H]1C[C@H](C)[N@@H+](C)C1 148060114 344046943 /nfs/dbraw/zinc/04/69/43/344046943.db2.gz VZCUEXLJBGPMMU-VHSXEESVSA-N 2 2 166.268 0.692 10 30 ACEELP C#CCC[NH2+][C@@H]1C[C@H](C)[N@H+](C)C1 148060114 344046945 /nfs/dbraw/zinc/04/69/45/344046945.db2.gz VZCUEXLJBGPMMU-VHSXEESVSA-N 2 2 166.268 0.692 10 30 ACEELP C#CCC[NH2+][C@H]1C[C@@H](C)[N@@H+](C)C1 148059540 344047278 /nfs/dbraw/zinc/04/72/78/344047278.db2.gz VZCUEXLJBGPMMU-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C#CCC[NH2+][C@H]1C[C@@H](C)[N@H+](C)C1 148059540 344047281 /nfs/dbraw/zinc/04/72/81/344047281.db2.gz VZCUEXLJBGPMMU-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C#CCC[NH2+][C@@H]1C[C@@H](C)[N@@H+](C)C1 148059956 344047403 /nfs/dbraw/zinc/04/74/03/344047403.db2.gz VZCUEXLJBGPMMU-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP 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/nfs/dbraw/zinc/07/84/30/344078430.db2.gz QQCANSJBIGPUAI-SECBINFHSA-N 2 2 154.257 0.856 10 30 ACEELP C=C[C@@H](C)[N@@H+]1CC[C@H]([NH2+]C)C1 150237588 344078745 /nfs/dbraw/zinc/07/87/45/344078745.db2.gz GYMZMFMATGKERM-BDAKNGLRSA-N 2 2 154.257 0.855 10 30 ACEELP C=C[C@@H](C)[N@H+]1CC[C@H]([NH2+]C)C1 150237588 344078748 /nfs/dbraw/zinc/07/87/48/344078748.db2.gz GYMZMFMATGKERM-BDAKNGLRSA-N 2 2 154.257 0.855 10 30 ACEELP C=C[C@H](C)[N@@H+]1CC[C@H]([NH2+]C)C1 150237349 344078968 /nfs/dbraw/zinc/07/89/68/344078968.db2.gz GYMZMFMATGKERM-IUCAKERBSA-N 2 2 154.257 0.855 10 30 ACEELP C=C[C@H](C)[N@H+]1CC[C@H]([NH2+]C)C1 150237349 344078970 /nfs/dbraw/zinc/07/89/70/344078970.db2.gz GYMZMFMATGKERM-IUCAKERBSA-N 2 2 154.257 0.855 10 30 ACEELP C=C[C@@H](C)[NH2+][C@H]1CC[N@H+](C)C1 157290615 344102412 /nfs/dbraw/zinc/10/24/12/344102412.db2.gz NRTPHYQHWFPJHM-BDAKNGLRSA-N 2 2 154.257 0.855 10 30 ACEELP C=C[C@@H](C)[NH2+][C@H]1CC[N@@H+](C)C1 157290615 344102415 /nfs/dbraw/zinc/10/24/15/344102415.db2.gz 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CC#CCC[N@H+]1CC[C@H]([NH3+])C1 161431661 344191234 /nfs/dbraw/zinc/19/12/34/344191234.db2.gz NRFAKGSZYBDRTJ-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP CC#CCC[N@@H+]1CCC[C@@H]([NH3+])C1 161430872 344191265 /nfs/dbraw/zinc/19/12/65/344191265.db2.gz FZJCPDYTAZFPTM-SNVBAGLBSA-N 2 2 166.268 0.823 10 30 ACEELP CC#CCC[N@H+]1CCC[C@@H]([NH3+])C1 161430872 344191267 /nfs/dbraw/zinc/19/12/67/344191267.db2.gz FZJCPDYTAZFPTM-SNVBAGLBSA-N 2 2 166.268 0.823 10 30 ACEELP CC#CCC[N@@H+]1CC[C@@H]([NH3+])C1 161431792 344191287 /nfs/dbraw/zinc/19/12/87/344191287.db2.gz NRFAKGSZYBDRTJ-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP CC#CCC[N@H+]1CC[C@@H]([NH3+])C1 161431792 344191289 /nfs/dbraw/zinc/19/12/89/344191289.db2.gz NRFAKGSZYBDRTJ-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[NH2+][C@@H]1CC[N@H+](C)C[C@@H]1C 161997191 344202072 /nfs/dbraw/zinc/20/20/72/344202072.db2.gz DMTSTMBYCRVXJF-WDEREUQCSA-N 2 2 180.295 0.940 10 30 ACEELP CC#CC[NH2+][C@@H]1CC[N@@H+](C)C[C@@H]1C 161997191 344202073 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/nfs/dbraw/zinc/31/06/09/344310609.db2.gz CGFICPWPSIAODT-UWVGGRQHSA-N 2 2 181.283 0.817 10 30 ACEELP C[C@H]1CC[N@@H+](CCC#N)C[C@@H]1C[NH3+] 167662047 344310611 /nfs/dbraw/zinc/31/06/11/344310611.db2.gz CGFICPWPSIAODT-UWVGGRQHSA-N 2 2 181.283 0.817 10 30 ACEELP CC#CC[NH2+][C@H]1CCC[NH2+]C1 167709449 344312378 /nfs/dbraw/zinc/31/23/78/344312378.db2.gz QGQFFVDHWKHKGV-VIFPVBQESA-N 2 2 152.241 0.351 10 30 ACEELP CC#CC[NH2+][C@@H]1CCC[NH2+]C1 167709335 344312546 /nfs/dbraw/zinc/31/25/46/344312546.db2.gz QGQFFVDHWKHKGV-SECBINFHSA-N 2 2 152.241 0.351 10 30 ACEELP C=C(Cl)C[NH2+]C1CC([NH3+])C1 167753178 344313348 /nfs/dbraw/zinc/31/33/48/344313348.db2.gz PCIUQALQLJMZRB-UHFFFAOYSA-N 2 2 160.648 0.818 10 30 ACEELP CC#CC[N@@H+]1CCC[NH2+][C@H](C)C1 168094955 344320776 /nfs/dbraw/zinc/32/07/76/344320776.db2.gz MRFPALLJTOWADI-SNVBAGLBSA-N 2 2 166.268 0.694 10 30 ACEELP CC#CC[N@H+]1CCC[NH2+][C@H](C)C1 168094955 344320778 /nfs/dbraw/zinc/32/07/78/344320778.db2.gz MRFPALLJTOWADI-SNVBAGLBSA-N 2 2 166.268 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2 166.268 0.692 10 30 ACEELP C#C[C@H](C)[N@@H+](C)[C@@H]1CCC[NH2+]C1 229560396 344604040 /nfs/dbraw/zinc/60/40/40/344604040.db2.gz IIXGTOXEHBFRFN-VHSXEESVSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@@H](C)C[C@@H]([NH3+])C1 229563191 344604260 /nfs/dbraw/zinc/60/42/60/344604260.db2.gz SEARYUVJHOXLTE-LPEHRKFASA-N 2 2 166.268 0.677 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@@H](C)C[C@@H]([NH3+])C1 229563191 344604262 /nfs/dbraw/zinc/60/42/62/344604262.db2.gz SEARYUVJHOXLTE-LPEHRKFASA-N 2 2 166.268 0.677 10 30 ACEELP C#C[C@H](C)[N@H+]1CCC[C@H]1C[NH2+]C 229563951 344604301 /nfs/dbraw/zinc/60/43/01/344604301.db2.gz MSHQVNWWHKTGEZ-UWVGGRQHSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@H](C)[N@@H+]1CCC[C@H]1C[NH2+]C 229563951 344604303 /nfs/dbraw/zinc/60/43/03/344604303.db2.gz MSHQVNWWHKTGEZ-UWVGGRQHSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@H](CC)[N@@H+]1CC[C@H]([NH3+])C1 229563594 344604337 /nfs/dbraw/zinc/60/43/37/344604337.db2.gz WVUVZEWVAFZYRZ-DTWKUNHWSA-N 2 2 152.241 0.431 10 30 ACEELP 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229563559 344604561 /nfs/dbraw/zinc/60/45/61/344604561.db2.gz BCBWEKVEFCGXBW-UWVGGRQHSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@@H](OC)C[C@@H]1C[NH3+] 229564285 344604808 /nfs/dbraw/zinc/60/48/08/344604808.db2.gz GJINUBXQCUOVQI-HBNTYKKESA-N 2 2 196.294 0.446 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@@H](OC)C[C@@H]1C[NH3+] 229564285 344604810 /nfs/dbraw/zinc/60/48/10/344604810.db2.gz GJINUBXQCUOVQI-HBNTYKKESA-N 2 2 196.294 0.446 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@H](OC)C[C@@H]1C[NH3+] 229564293 344604881 /nfs/dbraw/zinc/60/48/81/344604881.db2.gz GJINUBXQCUOVQI-AXFHLTTASA-N 2 2 196.294 0.446 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@H](OC)C[C@@H]1C[NH3+] 229564293 344604885 /nfs/dbraw/zinc/60/48/85/344604885.db2.gz GJINUBXQCUOVQI-AXFHLTTASA-N 2 2 196.294 0.446 10 30 ACEELP C#C[C@@H](CC)[NH2+][C@@H]1CC[NH2+]C1 229876535 344618652 /nfs/dbraw/zinc/61/86/52/344618652.db2.gz HRFHUVNPPDNFPA-DTWKUNHWSA-N 2 2 152.241 0.350 10 30 ACEELP C#C[C@H](CC)[NH2+][C@@H]1CC[NH2+]C1 229876540 344618848 /nfs/dbraw/zinc/61/88/48/344618848.db2.gz HRFHUVNPPDNFPA-RKDXNWHRSA-N 2 2 152.241 0.350 10 30 ACEELP C#C[C@H](CC)[NH2+][C@H]1CC[NH2+]C1 229876548 344618854 /nfs/dbraw/zinc/61/88/54/344618854.db2.gz HRFHUVNPPDNFPA-BDAKNGLRSA-N 2 2 152.241 0.350 10 30 ACEELP CC[C@@H]([NH3+])C#CCc1[nH+]ccn1C 229905491 344619861 /nfs/dbraw/zinc/61/98/61/344619861.db2.gz LROSUPGJCHEQNA-SECBINFHSA-N 2 2 177.251 0.703 10 30 ACEELP C=CC[NH2+][C@@]1(C)CC[NH2+]C1 230738844 344641388 /nfs/dbraw/zinc/64/13/88/344641388.db2.gz ZZULIWPYXYWPED-QMMMGPOBSA-N 2 2 140.230 0.514 10 30 ACEELP C=CC[NH2+][C@]1(C)CC[NH2+]C1 230738847 344641428 /nfs/dbraw/zinc/64/14/28/344641428.db2.gz ZZULIWPYXYWPED-MRVPVSSYSA-N 2 2 140.230 0.514 10 30 ACEELP C=C(C)C[NH2+][C@]1(C)CC[NH2+]C1 230737323 344641471 /nfs/dbraw/zinc/64/14/71/344641471.db2.gz NCMUZOHQCXTZKN-SECBINFHSA-N 2 2 154.257 0.904 10 30 ACEELP C=C(C)C[NH2+][C@@]1(C)CC[NH2+]C1 230737322 344641646 /nfs/dbraw/zinc/64/16/46/344641646.db2.gz NCMUZOHQCXTZKN-VIFPVBQESA-N 2 2 154.257 0.904 10 30 ACEELP CC#CC[NH2+][C@]1(C)CC[NH2+]C1 230740741 344641889 /nfs/dbraw/zinc/64/18/89/344641889.db2.gz DHBVZKYZLQZATF-SECBINFHSA-N 2 2 152.241 0.351 10 30 ACEELP C=C[C@H](C)[NH2+][C@@]1(C)CC[NH2+]C1 230743529 344641897 /nfs/dbraw/zinc/64/18/97/344641897.db2.gz PDVIAYOFKBAVIZ-IUCAKERBSA-N 2 2 154.257 0.903 10 30 ACEELP C#C[C@H](CC)[NH2+][C@@]1(C)CC[NH2+]C1 230744722 344641900 /nfs/dbraw/zinc/64/19/00/344641900.db2.gz FRVINRGMLYMTED-ZJUUUORDSA-N 2 2 166.268 0.740 10 30 ACEELP C#C[C@H](C)[NH2+][C@]1(C)CC[NH2+]C1 230740053 344641911 /nfs/dbraw/zinc/64/19/11/344641911.db2.gz ROLMBUPDIIHABM-DTWKUNHWSA-N 2 2 152.241 0.350 10 30 ACEELP C#C[C@@H](C)[NH2+][C@]1(C)CC[NH2+]C1 230740050 344641954 /nfs/dbraw/zinc/64/19/54/344641954.db2.gz ROLMBUPDIIHABM-RKDXNWHRSA-N 2 2 152.241 0.350 10 30 ACEELP C#C[C@@H](CC)[NH2+][C@]1(C)CC[NH2+]C1 230744724 344641965 /nfs/dbraw/zinc/64/19/65/344641965.db2.gz FRVINRGMLYMTED-VHSXEESVSA-N 2 2 166.268 0.740 10 30 ACEELP C#C[C@@H](CC)[NH2+][C@@]1(C)CC[NH2+]C1 230744719 344642028 /nfs/dbraw/zinc/64/20/28/344642028.db2.gz FRVINRGMLYMTED-UWVGGRQHSA-N 2 2 166.268 0.740 10 30 ACEELP C=C[C@H](C)[NH2+][C@]1(C)CC[NH2+]C1 230743533 344642040 /nfs/dbraw/zinc/64/20/40/344642040.db2.gz PDVIAYOFKBAVIZ-DTWKUNHWSA-N 2 2 154.257 0.903 10 30 ACEELP C=C[C@@H](C)[NH2+][C@@]1(C)CC[NH2+]C1 230743526 344642109 /nfs/dbraw/zinc/64/21/09/344642109.db2.gz PDVIAYOFKBAVIZ-BDAKNGLRSA-N 2 2 154.257 0.903 10 30 ACEELP CC#CC[NH2+][C@@]1(C)CC[NH2+]C1 230740738 344642112 /nfs/dbraw/zinc/64/21/12/344642112.db2.gz DHBVZKYZLQZATF-VIFPVBQESA-N 2 2 152.241 0.351 10 30 ACEELP C#C[C@H](CC)[NH2+][C@]1(C)CC[NH2+]C1 230744726 344642163 /nfs/dbraw/zinc/64/21/63/344642163.db2.gz FRVINRGMLYMTED-NXEZZACHSA-N 2 2 166.268 0.740 10 30 ACEELP C#C[C@H](C)[NH2+][C@@]1(C)CC[NH2+]C1 230740047 344642172 /nfs/dbraw/zinc/64/21/72/344642172.db2.gz ROLMBUPDIIHABM-IUCAKERBSA-N 2 2 152.241 0.350 10 30 ACEELP C#C[C@@H](C)[NH2+][C@@]1(C)CC[NH2+]C1 230740045 344642199 /nfs/dbraw/zinc/64/21/99/344642199.db2.gz ROLMBUPDIIHABM-BDAKNGLRSA-N 2 2 152.241 0.350 10 30 ACEELP C=C(C[NH3+])C[N@H+]1CCOCC1(C)C 231604860 344654845 /nfs/dbraw/zinc/65/48/45/344654845.db2.gz KTLXSQSGPINRCA-UHFFFAOYSA-N 2 2 184.283 0.612 10 30 ACEELP C=C(C[NH3+])C[N@@H+]1CCOCC1(C)C 231604860 344654847 /nfs/dbraw/zinc/65/48/47/344654847.db2.gz KTLXSQSGPINRCA-UHFFFAOYSA-N 2 2 184.283 0.612 10 30 ACEELP C=C(C[NH3+])Cn1cc[nH+]c1 231623825 344655249 /nfs/dbraw/zinc/65/52/49/344655249.db2.gz QVUDQPRCMAEUDD-UHFFFAOYSA-N 2 2 137.186 0.398 10 30 ACEELP C#CC[NH2+]C[C@H]1CCCC[NH2+]1 232477309 344680032 /nfs/dbraw/zinc/68/00/32/344680032.db2.gz ZHGJXOPAUPPLSJ-SECBINFHSA-N 2 2 152.241 0.351 10 30 ACEELP C#C[C@@H](CC)[N@@H+]1CC[C@@H]([NH2+]C)C1 232056533 344670474 /nfs/dbraw/zinc/67/04/74/344670474.db2.gz BCBWEKVEFCGXBW-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@@H](CC)[N@H+]1CC[C@@H]([NH2+]C)C1 232056533 344670476 /nfs/dbraw/zinc/67/04/76/344670476.db2.gz BCBWEKVEFCGXBW-ZJUUUORDSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@H](CC)[N@@H+]1CC[C@@H]([NH2+]C)C1 232056535 344670757 /nfs/dbraw/zinc/67/07/57/344670757.db2.gz BCBWEKVEFCGXBW-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@H](CC)[N@H+]1CC[C@@H]([NH2+]C)C1 232056535 344670758 /nfs/dbraw/zinc/67/07/58/344670758.db2.gz BCBWEKVEFCGXBW-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CCC[C@@H]([NH2+]C)C1 232056198 344670785 /nfs/dbraw/zinc/67/07/85/344670785.db2.gz SYUSOUBXCHQNMA-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP C#C[C@@H](C)[N@H+]1CCC[C@@H]([NH2+]C)C1 232056198 344670787 /nfs/dbraw/zinc/67/07/87/344670787.db2.gz SYUSOUBXCHQNMA-NXEZZACHSA-N 2 2 166.268 0.692 10 30 ACEELP CC#CC[N@@H+]1C[C@H](C)[C@@H]([NH3+])C1 232468529 344678840 /nfs/dbraw/zinc/67/88/40/344678840.db2.gz AUCPMJPNEFOHHF-IUCAKERBSA-N 2 2 152.241 0.289 10 30 ACEELP CC#CC[N@H+]1C[C@H](C)[C@@H]([NH3+])C1 232468529 344678841 /nfs/dbraw/zinc/67/88/41/344678841.db2.gz AUCPMJPNEFOHHF-IUCAKERBSA-N 2 2 152.241 0.289 10 30 ACEELP CC#CC[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 232468386 344678864 /nfs/dbraw/zinc/67/88/64/344678864.db2.gz AUCPMJPNEFOHHF-BDAKNGLRSA-N 2 2 152.241 0.289 10 30 ACEELP CC#CC[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 232468386 344678866 /nfs/dbraw/zinc/67/88/66/344678866.db2.gz AUCPMJPNEFOHHF-BDAKNGLRSA-N 2 2 152.241 0.289 10 30 ACEELP CC#CC[NH2+]C[C@@H]1CCC[NH2+]1 232476279 344679834 /nfs/dbraw/zinc/67/98/34/344679834.db2.gz QNWNRYNYNBTBLK-VIFPVBQESA-N 2 2 152.241 0.351 10 30 ACEELP C#CC[NH2+]C[C@@H]1CCCC[NH2+]1 232477184 344679946 /nfs/dbraw/zinc/67/99/46/344679946.db2.gz ZHGJXOPAUPPLSJ-VIFPVBQESA-N 2 2 152.241 0.351 10 30 ACEELP CC#CC[NH2+]C[C@H]1CCC[NH2+]1 232477032 344679958 /nfs/dbraw/zinc/67/99/58/344679958.db2.gz QNWNRYNYNBTBLK-SECBINFHSA-N 2 2 152.241 0.351 10 30 ACEELP CC#CC[C@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 232563151 344682963 /nfs/dbraw/zinc/68/29/63/344682963.db2.gz SYNAFXMGHNQZEH-UWVGGRQHSA-N 2 2 198.335 0.774 10 30 ACEELP CC#CC[C@H]([NH3+])[C@@H]1CSCC[N@H+]1C 232563151 344682964 /nfs/dbraw/zinc/68/29/64/344682964.db2.gz SYNAFXMGHNQZEH-UWVGGRQHSA-N 2 2 198.335 0.774 10 30 ACEELP C#CC[NH2+]C1(C[NH3+])CC(C)C1 232778323 344689943 /nfs/dbraw/zinc/68/99/43/344689943.db2.gz USZXLWBHGFCQLT-UHFFFAOYSA-N 2 2 152.241 0.337 10 30 ACEELP C#C[C@H](CC)[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 233827803 344704958 /nfs/dbraw/zinc/70/49/58/344704958.db2.gz MKBLBGZBZQBLEF-BBBLOLIVSA-N 2 2 166.268 0.677 10 30 ACEELP C#C[C@H](CC)[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 233827803 344704961 /nfs/dbraw/zinc/70/49/61/344704961.db2.gz MKBLBGZBZQBLEF-BBBLOLIVSA-N 2 2 166.268 0.677 10 30 ACEELP C=CC[C@H]([NH3+])[C@H]1CSCC[N@H+]1C 234314016 344717248 /nfs/dbraw/zinc/71/72/48/344717248.db2.gz IEUGMRLXJYQWHN-DTWKUNHWSA-N 2 2 186.324 0.937 10 30 ACEELP C=CC[C@H]([NH3+])[C@H]1CSCC[N@@H+]1C 234314016 344717250 /nfs/dbraw/zinc/71/72/50/344717250.db2.gz IEUGMRLXJYQWHN-DTWKUNHWSA-N 2 2 186.324 0.937 10 30 ACEELP C=C(C)[C@@H]([NH3+])[C@H]1CSCC[N@H+]1C 234326587 344717286 /nfs/dbraw/zinc/71/72/86/344717286.db2.gz MADMIQOGJYFDGX-RKDXNWHRSA-N 2 2 186.324 0.937 10 30 ACEELP C=C(C)[C@@H]([NH3+])[C@H]1CSCC[N@@H+]1C 234326587 344717287 /nfs/dbraw/zinc/71/72/87/344717287.db2.gz MADMIQOGJYFDGX-RKDXNWHRSA-N 2 2 186.324 0.937 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@H]1CSCC[N@H+]1C 234313603 344717296 /nfs/dbraw/zinc/71/72/96/344717296.db2.gz MADMIQOGJYFDGX-BDAKNGLRSA-N 2 2 186.324 0.937 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@H]1CSCC[N@@H+]1C 234313603 344717297 /nfs/dbraw/zinc/71/72/97/344717297.db2.gz MADMIQOGJYFDGX-BDAKNGLRSA-N 2 2 186.324 0.937 10 30 ACEELP C=C[C@H]([NH3+])[C@H]1CSCC[N@H+]1C 234313854 344717310 /nfs/dbraw/zinc/71/73/10/344717310.db2.gz KJJYSWWHVTVIQD-JGVFFNPUSA-N 2 2 172.297 0.547 10 30 ACEELP C=C[C@H]([NH3+])[C@H]1CSCC[N@@H+]1C 234313854 344717312 /nfs/dbraw/zinc/71/73/12/344717312.db2.gz KJJYSWWHVTVIQD-JGVFFNPUSA-N 2 2 172.297 0.547 10 30 ACEELP C=C[C@@H]([NH3+])[C@H]1CSCC[N@H+]1C 234326598 344717416 /nfs/dbraw/zinc/71/74/16/344717416.db2.gz KJJYSWWHVTVIQD-HTQZYQBOSA-N 2 2 172.297 0.547 10 30 ACEELP C=C[C@@H]([NH3+])[C@H]1CSCC[N@@H+]1C 234326598 344717418 /nfs/dbraw/zinc/71/74/18/344717418.db2.gz KJJYSWWHVTVIQD-HTQZYQBOSA-N 2 2 172.297 0.547 10 30 ACEELP C#CC[C@H]([NH3+])[C@H]1CSCC[N@H+]1C 234313900 344717500 /nfs/dbraw/zinc/71/75/00/344717500.db2.gz BUTCGUNPXCVMGB-DTWKUNHWSA-N 2 2 184.308 0.384 10 30 ACEELP C#CC[C@H]([NH3+])[C@H]1CSCC[N@@H+]1C 234313900 344717501 /nfs/dbraw/zinc/71/75/01/344717501.db2.gz BUTCGUNPXCVMGB-DTWKUNHWSA-N 2 2 184.308 0.384 10 30 ACEELP C=CC[C@@H]([NH3+])[C@@H]1CSCC[N@H+]1C 234359359 344718555 /nfs/dbraw/zinc/71/85/55/344718555.db2.gz IEUGMRLXJYQWHN-BDAKNGLRSA-N 2 2 186.324 0.937 10 30 ACEELP C=CC[C@@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234359359 344718557 /nfs/dbraw/zinc/71/85/57/344718557.db2.gz IEUGMRLXJYQWHN-BDAKNGLRSA-N 2 2 186.324 0.937 10 30 ACEELP C=C(C)[C@@H]([NH3+])[C@@H]1CSCC[N@H+]1C 234359304 344718609 /nfs/dbraw/zinc/71/86/09/344718609.db2.gz MADMIQOGJYFDGX-DTWKUNHWSA-N 2 2 186.324 0.937 10 30 ACEELP C=C(C)[C@@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234359304 344718611 /nfs/dbraw/zinc/71/86/11/344718611.db2.gz MADMIQOGJYFDGX-DTWKUNHWSA-N 2 2 186.324 0.937 10 30 ACEELP C=C[C@H]([NH3+])[C@@H]1CSCC[N@H+]1C 234349661 344718654 /nfs/dbraw/zinc/71/86/54/344718654.db2.gz KJJYSWWHVTVIQD-YUMQZZPRSA-N 2 2 172.297 0.547 10 30 ACEELP C=C[C@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234349661 344718656 /nfs/dbraw/zinc/71/86/56/344718656.db2.gz KJJYSWWHVTVIQD-YUMQZZPRSA-N 2 2 172.297 0.547 10 30 ACEELP C=CC[C@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234349779 344718663 /nfs/dbraw/zinc/71/86/63/344718663.db2.gz IEUGMRLXJYQWHN-IUCAKERBSA-N 2 2 186.324 0.937 10 30 ACEELP C#CC[C@H]([NH3+])[C@@H]1CSCC[N@H+]1C 234349685 344718726 /nfs/dbraw/zinc/71/87/26/344718726.db2.gz BUTCGUNPXCVMGB-IUCAKERBSA-N 2 2 184.308 0.384 10 30 ACEELP C#CC[C@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234349685 344718729 /nfs/dbraw/zinc/71/87/29/344718729.db2.gz BUTCGUNPXCVMGB-IUCAKERBSA-N 2 2 184.308 0.384 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@@H]1CSCC[N@H+]1C 234349487 344718758 /nfs/dbraw/zinc/71/87/58/344718758.db2.gz MADMIQOGJYFDGX-IUCAKERBSA-N 2 2 186.324 0.937 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234349487 344718759 /nfs/dbraw/zinc/71/87/59/344718759.db2.gz MADMIQOGJYFDGX-IUCAKERBSA-N 2 2 186.324 0.937 10 30 ACEELP C=C[C@@H]([NH3+])[C@@H]1CSCC[N@H+]1C 234359314 344718797 /nfs/dbraw/zinc/71/87/97/344718797.db2.gz KJJYSWWHVTVIQD-SFYZADRCSA-N 2 2 172.297 0.547 10 30 ACEELP C=C[C@@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234359314 344718799 /nfs/dbraw/zinc/71/87/99/344718799.db2.gz KJJYSWWHVTVIQD-SFYZADRCSA-N 2 2 172.297 0.547 10 30 ACEELP C#CC[C@@H]([NH3+])[C@@H]1CSCC[N@H+]1C 234359336 344718809 /nfs/dbraw/zinc/71/88/09/344718809.db2.gz BUTCGUNPXCVMGB-BDAKNGLRSA-N 2 2 184.308 0.384 10 30 ACEELP C#CC[C@@H]([NH3+])[C@@H]1CSCC[N@@H+]1C 234359336 344718810 /nfs/dbraw/zinc/71/88/10/344718810.db2.gz BUTCGUNPXCVMGB-BDAKNGLRSA-N 2 2 184.308 0.384 10 30 ACEELP C=C(Br)C[NH2+][C@@H](C)C[NH3+] 235126129 344734015 /nfs/dbraw/zinc/73/40/15/344734015.db2.gz HKBWMMFHWHCJDZ-LURJTMIESA-N 2 2 193.088 0.832 10 30 ACEELP C#C[C@@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 235187625 344735268 /nfs/dbraw/zinc/73/52/68/344735268.db2.gz VKCUCGJBHCTHBE-BDAKNGLRSA-N 2 2 152.241 0.350 10 30 ACEELP C#C[C@@H](C)[NH2+]C[C@H]1CCC[NH2+]1 235212180 344736040 /nfs/dbraw/zinc/73/60/40/344736040.db2.gz VKCUCGJBHCTHBE-RKDXNWHRSA-N 2 2 152.241 0.350 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235261544 344738515 /nfs/dbraw/zinc/73/85/15/344738515.db2.gz IWFTZMOJGOBGOR-VGMNWLOBSA-N 2 2 152.241 0.287 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235261544 344738517 /nfs/dbraw/zinc/73/85/17/344738517.db2.gz IWFTZMOJGOBGOR-VGMNWLOBSA-N 2 2 152.241 0.287 10 30 ACEELP C[C@@H]1C[N@H+](CC2(CC#N)CC2)C[C@@H]1[NH3+] 235353519 344745610 /nfs/dbraw/zinc/74/56/10/344745610.db2.gz PARDUCPMICISOO-ZJUUUORDSA-N 2 2 193.294 0.959 10 30 ACEELP C[C@@H]1C[N@@H+](CC2(CC#N)CC2)C[C@@H]1[NH3+] 235353519 344745611 /nfs/dbraw/zinc/74/56/11/344745611.db2.gz PARDUCPMICISOO-ZJUUUORDSA-N 2 2 193.294 0.959 10 30 ACEELP C=C(Br)C[NH2+][C@H](C)C[NH3+] 235449389 344749994 /nfs/dbraw/zinc/74/99/94/344749994.db2.gz HKBWMMFHWHCJDZ-ZCFIWIBFSA-N 2 2 193.088 0.832 10 30 ACEELP C#C[C@H](C)[NH2+]C[C@@H]1CCC[NH2+]1 235530231 344752621 /nfs/dbraw/zinc/75/26/21/344752621.db2.gz VKCUCGJBHCTHBE-IUCAKERBSA-N 2 2 152.241 0.350 10 30 ACEELP C#CC[N@@H+]1CC[C@H](C)C[C@@H]1C[NH3+] 235592811 344758020 /nfs/dbraw/zinc/75/80/20/344758020.db2.gz MTUMYAVUOOYPGS-VHSXEESVSA-N 2 2 166.268 0.679 10 30 ACEELP C[C@H]1C[N@H+](CC2(CC#N)CC2)C[C@@H]1[NH3+] 235665479 344762437 /nfs/dbraw/zinc/76/24/37/344762437.db2.gz PARDUCPMICISOO-UWVGGRQHSA-N 2 2 193.294 0.959 10 30 ACEELP C[C@H]1C[N@@H+](CC2(CC#N)CC2)C[C@@H]1[NH3+] 235665479 344762439 /nfs/dbraw/zinc/76/24/39/344762439.db2.gz PARDUCPMICISOO-UWVGGRQHSA-N 2 2 193.294 0.959 10 30 ACEELP C=C(C)CN1CC[N@@H+](C)C[C@H]1C[NH3+] 250514035 344835161 /nfs/dbraw/zinc/83/51/61/344835161.db2.gz DTEGDKHQKJGAPW-SNVBAGLBSA-N 2 2 183.299 0.137 10 30 ACEELP C=C(C)CN1CC[N@H+](C)C[C@H]1C[NH3+] 250514035 344835163 /nfs/dbraw/zinc/83/51/63/344835163.db2.gz DTEGDKHQKJGAPW-SNVBAGLBSA-N 2 2 183.299 0.137 10 30 ACEELP C#CC[N@@H+]1CCC[C@H]1[C@H]1CCC[NH2+]1 250626585 344837540 /nfs/dbraw/zinc/83/75/40/344837540.db2.gz BNPJWCUKTPGYJR-MNOVXSKESA-N 2 2 178.279 0.836 10 30 ACEELP C#CC[N@H+]1CCC[C@H]1[C@H]1CCC[NH2+]1 250626585 344837543 /nfs/dbraw/zinc/83/75/43/344837543.db2.gz BNPJWCUKTPGYJR-MNOVXSKESA-N 2 2 178.279 0.836 10 30 ACEELP C#CC[N@@H+]1CCC[C@@H]1[C@H]1CCC[NH2+]1 250626582 344837663 /nfs/dbraw/zinc/83/76/63/344837663.db2.gz BNPJWCUKTPGYJR-GHMZBOCLSA-N 2 2 178.279 0.836 10 30 ACEELP C#CC[N@H+]1CCC[C@@H]1[C@H]1CCC[NH2+]1 250626582 344837667 /nfs/dbraw/zinc/83/76/67/344837667.db2.gz BNPJWCUKTPGYJR-GHMZBOCLSA-N 2 2 178.279 0.836 10 30 ACEELP C[C@H](C#N)C[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 251078963 344846259 /nfs/dbraw/zinc/84/62/59/344846259.db2.gz HDAAUOZLPLKQRB-UTLUCORTSA-N 2 2 179.267 0.297 10 30 ACEELP C[C@H](C#N)C[N@H+](C)[C@H]1CC[C@@H]([NH3+])C1 251131984 344847537 /nfs/dbraw/zinc/84/75/37/344847537.db2.gz UJUUHLBREDWQRG-BBBLOLIVSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H](C#N)C[N@@H+](C)[C@H]1CC[C@@H]([NH3+])C1 251131984 344847539 /nfs/dbraw/zinc/84/75/39/344847539.db2.gz UJUUHLBREDWQRG-BBBLOLIVSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H](C#N)C[N@H+](C)[C@H]1CC[C@H]([NH3+])C1 251131986 344847727 /nfs/dbraw/zinc/84/77/27/344847727.db2.gz UJUUHLBREDWQRG-UTLUCORTSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@H](C#N)C[N@@H+](C)[C@H]1CC[C@H]([NH3+])C1 251131986 344847730 /nfs/dbraw/zinc/84/77/30/344847730.db2.gz UJUUHLBREDWQRG-UTLUCORTSA-N 2 2 181.283 0.958 10 30 ACEELP CC[C@H](CC#N)[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 251383091 344853247 /nfs/dbraw/zinc/85/32/47/344853247.db2.gz UBEMECDHHRVGDC-GARJFASQSA-N 2 2 193.294 0.830 10 30 ACEELP C=C[C@@H](C)[N@H+](C)[C@H]1CC[NH2+]C1 251539192 344856317 /nfs/dbraw/zinc/85/63/17/344856317.db2.gz KUCWDBJTRZUMTA-BDAKNGLRSA-N 2 2 154.257 0.855 10 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C=CC[N@@H+]1CC[C@@H](C)[C@H]([NH3+])C1 251581635 344859230 /nfs/dbraw/zinc/85/92/30/344859230.db2.gz FAVGVGNNGKOADX-RKDXNWHRSA-N 2 2 154.257 0.842 10 30 ACEELP C[C@H](CC#N)[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1 251614122 344861158 /nfs/dbraw/zinc/86/11/58/344861158.db2.gz PXMKVBYQKHUUCL-UTLUCORTSA-N 2 2 179.267 0.440 10 30 ACEELP C=C[C@H](C)N1CC[N@H+](C)C[C@H]1C[NH3+] 251637918 344862566 /nfs/dbraw/zinc/86/25/66/344862566.db2.gz RTNZCPROACEZNT-VHSXEESVSA-N 2 2 183.299 0.136 10 30 ACEELP C=C[C@H](C)N1CC[N@@H+](C)C[C@H]1C[NH3+] 251637918 344862569 /nfs/dbraw/zinc/86/25/69/344862569.db2.gz RTNZCPROACEZNT-VHSXEESVSA-N 2 2 183.299 0.136 10 30 ACEELP C=C[C@@H](C)N1CC[N@H+](C)C[C@H]1C[NH3+] 251637916 344862801 /nfs/dbraw/zinc/86/28/01/344862801.db2.gz RTNZCPROACEZNT-NXEZZACHSA-N 2 2 183.299 0.136 10 30 ACEELP C=C[C@@H](C)N1CC[N@@H+](C)C[C@H]1C[NH3+] 251637916 344862804 /nfs/dbraw/zinc/86/28/04/344862804.db2.gz RTNZCPROACEZNT-NXEZZACHSA-N 2 2 183.299 0.136 10 30 ACEELP CC[C@@H]1[C@@H]2C[NH2+]C[C@H]2C[N@@H+]1CCC#N 251699908 344867014 /nfs/dbraw/zinc/86/70/14/344867014.db2.gz QLJAZNCKAXORTI-HBNTYKKESA-N 2 2 193.294 0.830 10 30 ACEELP CC[C@@H]1[C@@H]2C[NH2+]C[C@H]2C[N@H+]1CCC#N 251699908 344867016 /nfs/dbraw/zinc/86/70/16/344867016.db2.gz QLJAZNCKAXORTI-HBNTYKKESA-N 2 2 193.294 0.830 10 30 ACEELP CC[C@@H]1[C@H]2C[NH2+]C[C@H]2C[N@@H+]1CCC#N 251699905 344867098 /nfs/dbraw/zinc/86/70/98/344867098.db2.gz QLJAZNCKAXORTI-GARJFASQSA-N 2 2 193.294 0.830 10 30 ACEELP CC[C@@H]1[C@H]2C[NH2+]C[C@H]2C[N@H+]1CCC#N 251699905 344867099 /nfs/dbraw/zinc/86/70/99/344867099.db2.gz QLJAZNCKAXORTI-GARJFASQSA-N 2 2 193.294 0.830 10 30 ACEELP C[C@@H]1C[N@@H+](CCC#N)CC[C@H]1[NH3+] 251752342 344870705 /nfs/dbraw/zinc/87/07/05/344870705.db2.gz LJTKRUANKWXUAK-RKDXNWHRSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@H]1C[N@H+](CCC#N)CC[C@H]1[NH3+] 251752340 344870776 /nfs/dbraw/zinc/87/07/76/344870776.db2.gz LJTKRUANKWXUAK-DTWKUNHWSA-N 2 2 167.256 0.569 10 30 ACEELP C[C@H]1C[N@@H+](CCC#N)CC[C@H]1[NH3+] 251752340 344870779 /nfs/dbraw/zinc/87/07/79/344870779.db2.gz LJTKRUANKWXUAK-DTWKUNHWSA-N 2 2 167.256 0.569 10 30 ACEELP C#CC[N@H+]1CC[C@@H](C)[C@H]([NH3+])C1 251773629 344871865 /nfs/dbraw/zinc/87/18/65/344871865.db2.gz VJWZWTPIYXAWKS-RKDXNWHRSA-N 2 2 152.241 0.289 10 30 ACEELP C#CC[N@@H+]1CC[C@@H](C)[C@H]([NH3+])C1 251773629 344871866 /nfs/dbraw/zinc/87/18/66/344871866.db2.gz VJWZWTPIYXAWKS-RKDXNWHRSA-N 2 2 152.241 0.289 10 30 ACEELP C#CC[N@H+]1CC[C@H](C)[C@H]([NH3+])C1 251773626 344871955 /nfs/dbraw/zinc/87/19/55/344871955.db2.gz VJWZWTPIYXAWKS-DTWKUNHWSA-N 2 2 152.241 0.289 10 30 ACEELP C#CC[N@@H+]1CC[C@H](C)[C@H]([NH3+])C1 251773626 344871958 /nfs/dbraw/zinc/87/19/58/344871958.db2.gz VJWZWTPIYXAWKS-DTWKUNHWSA-N 2 2 152.241 0.289 10 30 ACEELP C[C@H](C#N)C[N@@H+]1CC[C@H]([NH3+])[C@H](C)C1 251841648 344875765 /nfs/dbraw/zinc/87/57/65/344875765.db2.gz QMWDFVIGWZBSKC-BBBLOLIVSA-N 2 2 181.283 0.815 10 30 ACEELP C[C@H](C#N)C[N@H+]1CC[C@H]([NH3+])[C@H](C)C1 251841648 344875767 /nfs/dbraw/zinc/87/57/67/344875767.db2.gz QMWDFVIGWZBSKC-BBBLOLIVSA-N 2 2 181.283 0.815 10 30 ACEELP C[C@H](C#N)C[N@@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251841651 344875853 /nfs/dbraw/zinc/87/58/53/344875853.db2.gz QMWDFVIGWZBSKC-OPRDCNLKSA-N 2 2 181.283 0.815 10 30 ACEELP C[C@H](C#N)C[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251841651 344875855 /nfs/dbraw/zinc/87/58/55/344875855.db2.gz QMWDFVIGWZBSKC-OPRDCNLKSA-N 2 2 181.283 0.815 10 30 ACEELP C[C@H](C#N)C[N@@H+]1CC[C@H]([NH3+])[C@@H](C)C1 251841652 344875980 /nfs/dbraw/zinc/87/59/80/344875980.db2.gz QMWDFVIGWZBSKC-UTLUCORTSA-N 2 2 181.283 0.815 10 30 ACEELP C[C@H](C#N)C[N@H+]1CC[C@H]([NH3+])[C@@H](C)C1 251841652 344875981 /nfs/dbraw/zinc/87/59/81/344875981.db2.gz QMWDFVIGWZBSKC-UTLUCORTSA-N 2 2 181.283 0.815 10 30 ACEELP C#CC[N@H+]1CC[C@@H]([NH2+]C)[C@H](C)C1 251873090 344877876 /nfs/dbraw/zinc/87/78/76/344877876.db2.gz UEVCZIMKEFUQAW-NXEZZACHSA-N 2 2 166.268 0.549 10 30 ACEELP C#CC[N@@H+]1CC[C@@H]([NH2+]C)[C@H](C)C1 251873090 344877878 /nfs/dbraw/zinc/87/78/78/344877878.db2.gz UEVCZIMKEFUQAW-NXEZZACHSA-N 2 2 166.268 0.549 10 30 ACEELP C[C@@H]1C[N@H+]([C@H](C)CC#N)CC[C@@H]1[NH3+] 251938956 344881216 /nfs/dbraw/zinc/88/12/16/344881216.db2.gz ZLCNBDCPZLJKJH-BBBLOLIVSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@@H]1C[N@@H+]([C@H](C)CC#N)CC[C@@H]1[NH3+] 251938956 344881219 /nfs/dbraw/zinc/88/12/19/344881219.db2.gz ZLCNBDCPZLJKJH-BBBLOLIVSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@@H]1C[N@H+]([C@H](C)CC#N)CC[C@H]1[NH3+] 251938959 344881559 /nfs/dbraw/zinc/88/15/59/344881559.db2.gz ZLCNBDCPZLJKJH-OPRDCNLKSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@@H]1C[N@@H+]([C@H](C)CC#N)CC[C@H]1[NH3+] 251938959 344881562 /nfs/dbraw/zinc/88/15/62/344881562.db2.gz ZLCNBDCPZLJKJH-OPRDCNLKSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@@H](CC#N)[N@@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251938958 344881698 /nfs/dbraw/zinc/88/16/98/344881698.db2.gz ZLCNBDCPZLJKJH-KXUCPTDWSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@@H](CC#N)[N@H+]1CC[C@@H]([NH3+])[C@H](C)C1 251938958 344881699 /nfs/dbraw/zinc/88/16/99/344881699.db2.gz ZLCNBDCPZLJKJH-KXUCPTDWSA-N 2 2 181.283 0.958 10 30 ACEELP C#CC[NH2+]C[C@H]1C[N@H+]2CCC[C@H]2CO1 252547258 344901301 /nfs/dbraw/zinc/90/13/01/344901301.db2.gz LHQYVSKQNHAATK-QWRGUYRKSA-N 2 2 194.278 0.072 10 30 ACEELP C#CC[NH2+]C[C@@H]1C[N@@H+]2CCC[C@H]2CO1 252547259 344901372 /nfs/dbraw/zinc/90/13/72/344901372.db2.gz LHQYVSKQNHAATK-WDEREUQCSA-N 2 2 194.278 0.072 10 30 ACEELP C#CC[NH2+]C[C@@H]1C[N@H+]2CCC[C@H]2CO1 252547259 344901374 /nfs/dbraw/zinc/90/13/74/344901374.db2.gz LHQYVSKQNHAATK-WDEREUQCSA-N 2 2 194.278 0.072 10 30 ACEELP C[C@@H]1[C@H]2C[NH2+]C[C@H]2C[N@@H+]1CCC#N 252558296 344901976 /nfs/dbraw/zinc/90/19/76/344901976.db2.gz OYNOPTJHLPBTJM-KXUCPTDWSA-N 2 2 179.267 0.440 10 30 ACEELP C[C@@H]1[C@@H]2C[NH2+]C[C@H]2C[N@@H+]1CCC#N 252558298 344902048 /nfs/dbraw/zinc/90/20/48/344902048.db2.gz OYNOPTJHLPBTJM-UTLUCORTSA-N 2 2 179.267 0.440 10 30 ACEELP 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/nfs/dbraw/zinc/35/76/12/345357612.db2.gz JDIUGNBZZHYJFS-UHFFFAOYSA-N 2 2 178.279 0.790 10 30 ACEELP CC#CC[N@H+]1CC[NH+]2CCC1CC2 306487395 345357614 /nfs/dbraw/zinc/35/76/14/345357614.db2.gz JDIUGNBZZHYJFS-UHFFFAOYSA-N 2 2 178.279 0.790 10 30 ACEELP C[N@@H+](C1CC[NH2+]CC1)C(C)(C)C=O 306534817 345407402 /nfs/dbraw/zinc/40/74/02/345407402.db2.gz FCNNYKXTITVILV-UHFFFAOYSA-N 2 2 184.283 0.648 10 30 ACEELP C[N@H+](C1CC[NH2+]CC1)C(C)(C)C=O 306534817 345407401 /nfs/dbraw/zinc/40/74/01/345407401.db2.gz FCNNYKXTITVILV-UHFFFAOYSA-N 2 2 184.283 0.648 10 30 ACEELP CC(C)(C=O)[NH+]1CCC([NH3+])CC1 306557610 345432760 /nfs/dbraw/zinc/43/27/60/345432760.db2.gz OCZZCYWTVAJDPB-UHFFFAOYSA-N 2 2 170.256 0.387 10 30 ACEELP C[NH+]1CCC([N@@H+](C)C(C)(C)C=O)CC1 306559548 345435328 /nfs/dbraw/zinc/43/53/28/345435328.db2.gz QKZADLPOMYTMCC-UHFFFAOYSA-N 2 2 198.310 0.990 10 30 ACEELP C[NH+]1CCC([N@H+](C)C(C)(C)C=O)CC1 306559548 345435332 /nfs/dbraw/zinc/43/53/32/345435332.db2.gz QKZADLPOMYTMCC-UHFFFAOYSA-N 2 2 198.310 0.990 10 30 ACEELP N#Cc1ccc(O)c([C@H]([NH3+])CC[NH3+])c1 306571407 345448691 /nfs/dbraw/zinc/44/86/91/345448691.db2.gz GXLKEOUIXLHEOW-SECBINFHSA-N 2 2 191.234 0.612 10 30 ACEELP N#Cc1ccc(O)c([C@@H]([NH3+])CC[NH3+])c1 306571410 345449129 /nfs/dbraw/zinc/44/91/29/345449129.db2.gz GXLKEOUIXLHEOW-VIFPVBQESA-N 2 2 191.234 0.612 10 30 ACEELP C[C@@H](C#N)C[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306580363 345457237 /nfs/dbraw/zinc/45/72/37/345457237.db2.gz NSYPNSNCRSFBMS-IZJGZUANSA-N 2 2 179.267 0.425 10 30 ACEELP C[C@@H](C#N)C[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306580363 345457236 /nfs/dbraw/zinc/45/72/36/345457236.db2.gz NSYPNSNCRSFBMS-IZJGZUANSA-N 2 2 179.267 0.425 10 30 ACEELP C[C@H](C#N)C[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306580362 345457406 /nfs/dbraw/zinc/45/74/06/345457406.db2.gz NSYPNSNCRSFBMS-HNJRMYHASA-N 2 2 179.267 0.425 10 30 ACEELP C[C@H](C#N)C[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306580362 345457407 /nfs/dbraw/zinc/45/74/07/345457407.db2.gz NSYPNSNCRSFBMS-HNJRMYHASA-N 2 2 179.267 0.425 10 30 ACEELP C[N@@H+]1CC[C@H]2C[NH+](CCC#N)C[C@@H]2C1 306604578 345479990 /nfs/dbraw/zinc/47/99/90/345479990.db2.gz ZIJBUFLLDNONAB-QWRGUYRKSA-N 2 2 193.294 0.784 10 30 ACEELP C[N@H+]1CC[C@H]2C[NH+](CCC#N)C[C@@H]2C1 306604578 345479991 /nfs/dbraw/zinc/47/99/91/345479991.db2.gz ZIJBUFLLDNONAB-QWRGUYRKSA-N 2 2 193.294 0.784 10 30 ACEELP C[NH+]1CC[C@H]2C[N@H+](CCC#N)C[C@@H]2C1 306604578 345479993 /nfs/dbraw/zinc/47/99/93/345479993.db2.gz ZIJBUFLLDNONAB-QWRGUYRKSA-N 2 2 193.294 0.784 10 30 ACEELP C[NH+]1CC[C@H]2C[N@@H+](CCC#N)C[C@@H]2C1 306604578 345479996 /nfs/dbraw/zinc/47/99/96/345479996.db2.gz ZIJBUFLLDNONAB-QWRGUYRKSA-N 2 2 193.294 0.784 10 30 ACEELP C[N@@H+]1CC[C@H]2C[NH+](CCC#N)C[C@H]2C1 306604579 345480266 /nfs/dbraw/zinc/48/02/66/345480266.db2.gz ZIJBUFLLDNONAB-WDEREUQCSA-N 2 2 193.294 0.784 10 30 ACEELP C[N@H+]1CC[C@H]2C[NH+](CCC#N)C[C@H]2C1 306604579 345480268 /nfs/dbraw/zinc/48/02/68/345480268.db2.gz ZIJBUFLLDNONAB-WDEREUQCSA-N 2 2 193.294 0.784 10 30 ACEELP 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OCXOQNICSPTJGJ-HTQZYQBOSA-N 2 2 138.214 0.041 10 30 ACEELP C=C[C@H]([NH3+])Cn1cc[nH+]c1 306643518 345512249 /nfs/dbraw/zinc/51/22/49/345512249.db2.gz WWLIGKKSYHSJNT-ZETCQYMHSA-N 2 2 137.186 0.396 10 30 ACEELP C=C[C@@H]([NH3+])Cn1cc[nH+]c1 306643517 345512264 /nfs/dbraw/zinc/51/22/64/345512264.db2.gz WWLIGKKSYHSJNT-SSDOTTSWSA-N 2 2 137.186 0.396 10 30 ACEELP C[NH+](C)[C@](C)(C#N)C1CC[NH2+]CC1 306648578 345516443 /nfs/dbraw/zinc/51/64/43/345516443.db2.gz GTJFGWCQFQLQPF-SNVBAGLBSA-N 2 2 181.283 0.830 10 30 ACEELP C[NH+](C)[C@@](C)(C#N)C1CC[NH2+]CC1 306648577 345516513 /nfs/dbraw/zinc/51/65/13/345516513.db2.gz GTJFGWCQFQLQPF-JTQLQIEISA-N 2 2 181.283 0.830 10 30 ACEELP C#C[C@H](C)[N@@H+](C)[C@H](C)C[NH3+] 306664886 345528264 /nfs/dbraw/zinc/52/82/64/345528264.db2.gz SNWIWWSYOSBOEJ-JGVFFNPUSA-N 2 2 140.230 0.287 10 30 ACEELP C#C[C@H](C)[N@H+](C)[C@H](C)C[NH3+] 306664886 345528268 /nfs/dbraw/zinc/52/82/68/345528268.db2.gz SNWIWWSYOSBOEJ-JGVFFNPUSA-N 2 2 140.230 0.287 10 30 ACEELP 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345532306 /nfs/dbraw/zinc/53/23/06/345532306.db2.gz XUYBHGVDERHJKL-QMMMGPOBSA-N 2 2 152.241 0.159 10 30 ACEELP C#C[C@@H](C)[NH2+]CC1C[NH+](C)C1 306670621 345532653 /nfs/dbraw/zinc/53/26/53/345532653.db2.gz XUYBHGVDERHJKL-MRVPVSSYSA-N 2 2 152.241 0.159 10 30 ACEELP CC#CC[C@@H]([NH3+])C[NH+]1CCC1 306683812 345544885 /nfs/dbraw/zinc/54/48/85/345544885.db2.gz XPUURPNJPDFAJL-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[C@H]([NH3+])C[NH+]1CCC1 306683813 345545330 /nfs/dbraw/zinc/54/53/30/345545330.db2.gz XPUURPNJPDFAJL-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP C[NH+]1CC2(CC[N@H+](C[C@@H]3CO3)C2)C1 306685212 345546214 /nfs/dbraw/zinc/54/62/14/345546214.db2.gz IUZZMOOIAUGFGS-SECBINFHSA-N 2 2 182.267 0.023 10 30 ACEELP C[NH+]1CC2(CC[N@H+](C[C@H]3CO3)C2)C1 306685213 345546242 /nfs/dbraw/zinc/54/62/42/345546242.db2.gz IUZZMOOIAUGFGS-VIFPVBQESA-N 2 2 182.267 0.023 10 30 ACEELP C[NH+]1CC2(CC[N@H+](CCS)C2)C1 306693013 345550720 /nfs/dbraw/zinc/55/07/20/345550720.db2.gz SLCJSNZMWPATCI-UHFFFAOYSA-N 2 2 186.324 0.554 10 30 ACEELP C[NH+]1CC2(CC[N@@H+](CCS)C2)C1 306693013 345550724 /nfs/dbraw/zinc/55/07/24/345550724.db2.gz SLCJSNZMWPATCI-UHFFFAOYSA-N 2 2 186.324 0.554 10 30 ACEELP CC#CC[NH2+][C@@H]1CC[C@@H](C)[NH2+]C1 306694213 345551525 /nfs/dbraw/zinc/55/15/25/345551525.db2.gz UNFPQABILKOARR-NXEZZACHSA-N 2 2 166.268 0.740 10 30 ACEELP CC#CC[NH2+][C@H]1CC[C@H](C)[NH2+]C1 306694214 345551533 /nfs/dbraw/zinc/55/15/33/345551533.db2.gz UNFPQABILKOARR-UWVGGRQHSA-N 2 2 166.268 0.740 10 30 ACEELP CC#CC[NH2+][C@H]1CC[C@@H](C)[NH2+]C1 306694216 345551624 /nfs/dbraw/zinc/55/16/24/345551624.db2.gz UNFPQABILKOARR-ZJUUUORDSA-N 2 2 166.268 0.740 10 30 ACEELP CC#CC[NH2+][C@@H]1CC[C@H](C)[NH2+]C1 306694215 345551675 /nfs/dbraw/zinc/55/16/75/345551675.db2.gz UNFPQABILKOARR-VHSXEESVSA-N 2 2 166.268 0.740 10 30 ACEELP C=C1CC[NH+](C[C@@H](C)[NH3+])CC1 306721411 345572419 /nfs/dbraw/zinc/57/24/19/345572419.db2.gz OKLRYYGHIQCDHF-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP 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C#C[C@@](C)(CC)[N@@H+]1CC[C@H]([NH3+])C1 306725436 345576305 /nfs/dbraw/zinc/57/63/05/345576305.db2.gz XJXFNSOXZQLUJL-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@@](C)(CC)[N@H+]1CC[C@H]([NH3+])C1 306725436 345576308 /nfs/dbraw/zinc/57/63/08/345576308.db2.gz XJXFNSOXZQLUJL-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@H](C)[NH2+][C@H]1CC[C@@H](C)[NH2+]C1 306732823 345581139 /nfs/dbraw/zinc/58/11/39/345581139.db2.gz HNLLZCDWODQGFZ-AEJSXWLSSA-N 2 2 166.268 0.738 10 30 ACEELP C#C[C@H](C)[NH2+][C@@H]1CC[C@@H](C)[NH2+]C1 306732826 345581189 /nfs/dbraw/zinc/58/11/89/345581189.db2.gz HNLLZCDWODQGFZ-IVZWLZJFSA-N 2 2 166.268 0.738 10 30 ACEELP C#C[C@H](C)[NH2+][C@H]1CC[C@H](C)[NH2+]C1 306732825 345581295 /nfs/dbraw/zinc/58/12/95/345581295.db2.gz HNLLZCDWODQGFZ-GUBZILKMSA-N 2 2 166.268 0.738 10 30 ACEELP C#C[C@H](C)[NH2+][C@@H]1CC[C@H](C)[NH2+]C1 306732827 345581313 /nfs/dbraw/zinc/58/13/13/345581313.db2.gz HNLLZCDWODQGFZ-LPEHRKFASA-N 2 2 166.268 0.738 10 30 ACEELP C=C[C@@H](C)[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306809327 345628571 /nfs/dbraw/zinc/62/85/71/345628571.db2.gz RPWDDDLGELPFLM-BBBLOLIVSA-N 2 2 166.268 0.855 10 30 ACEELP C=C[C@H](C)[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306809326 345628619 /nfs/dbraw/zinc/62/86/19/345628619.db2.gz RPWDDDLGELPFLM-AEJSXWLSSA-N 2 2 166.268 0.855 10 30 ACEELP C=C[C@@H](C)[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306809327 345628569 /nfs/dbraw/zinc/62/85/69/345628569.db2.gz RPWDDDLGELPFLM-BBBLOLIVSA-N 2 2 166.268 0.855 10 30 ACEELP C=C[C@H](C)[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306809326 345628615 /nfs/dbraw/zinc/62/86/15/345628615.db2.gz RPWDDDLGELPFLM-AEJSXWLSSA-N 2 2 166.268 0.855 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306808786 345628669 /nfs/dbraw/zinc/62/86/69/345628669.db2.gz QBKDKVMZMFNLMB-BBBLOLIVSA-N 2 2 164.252 0.302 10 30 ACEELP C#C[C@@H](C)[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306808786 345628671 /nfs/dbraw/zinc/62/86/71/345628671.db2.gz QBKDKVMZMFNLMB-BBBLOLIVSA-N 2 2 164.252 0.302 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306808785 345628727 /nfs/dbraw/zinc/62/87/27/345628727.db2.gz QBKDKVMZMFNLMB-AEJSXWLSSA-N 2 2 164.252 0.302 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 306808785 345628729 /nfs/dbraw/zinc/62/87/29/345628729.db2.gz QBKDKVMZMFNLMB-AEJSXWLSSA-N 2 2 164.252 0.302 10 30 ACEELP C=CC[C@@H]([NH3+])C[NH2+]CCF 306822265 345636697 /nfs/dbraw/zinc/63/66/97/345636697.db2.gz MUNAUPKYPMKQEA-SSDOTTSWSA-N 2 2 146.209 0.449 10 30 ACEELP C=CC[C@H]([NH3+])C[NH2+]CCF 306822266 345636796 /nfs/dbraw/zinc/63/67/96/345636796.db2.gz MUNAUPKYPMKQEA-ZETCQYMHSA-N 2 2 146.209 0.449 10 30 ACEELP C[NH2+][C@]1(C#N)CC[C@@H]2C[NH2+]C[C@@H]2C1 306840053 345649660 /nfs/dbraw/zinc/64/96/60/345649660.db2.gz ZZILMFLFJGUZGI-KXUCPTDWSA-N 2 2 179.267 0.488 10 30 ACEELP C[NH2+][C@]1(C#N)CC[C@H]2C[NH2+]C[C@@H]2C1 306840054 345649732 /nfs/dbraw/zinc/64/97/32/345649732.db2.gz ZZILMFLFJGUZGI-LPEHRKFASA-N 2 2 179.267 0.488 10 30 ACEELP C[NH2+][C@]1(C#N)CC[C@H]2C[NH2+]C[C@H]2C1 306840052 345649850 /nfs/dbraw/zinc/64/98/50/345649850.db2.gz ZZILMFLFJGUZGI-IVZWLZJFSA-N 2 2 179.267 0.488 10 30 ACEELP C[NH2+][C@]1(C#N)CC[C@@H]2C[NH2+]C[C@H]2C1 306840055 345649970 /nfs/dbraw/zinc/64/99/70/345649970.db2.gz ZZILMFLFJGUZGI-OPRDCNLKSA-N 2 2 179.267 0.488 10 30 ACEELP CC#CC[NH2+]CC1C[NH+](C)C1 306841578 345651239 /nfs/dbraw/zinc/65/12/39/345651239.db2.gz FIXOTTPPZCTAGR-UHFFFAOYSA-N 2 2 152.241 0.161 10 30 ACEELP CC[C@@H]([NH3+])C#Cc1c[nH+]c(C)n1C 306848633 345655348 /nfs/dbraw/zinc/65/53/48/345655348.db2.gz MTNKXRKRCJOVBT-SECBINFHSA-N 2 2 177.251 0.817 10 30 ACEELP CC[C@H]([NH3+])C#Cc1c[nH+]c(C)n1C 306848634 345655489 /nfs/dbraw/zinc/65/54/89/345655489.db2.gz MTNKXRKRCJOVBT-VIFPVBQESA-N 2 2 177.251 0.817 10 30 ACEELP C#CC[N@@H+]1CC[NH+]2CCC1CC2 306878332 345674866 /nfs/dbraw/zinc/67/48/66/345674866.db2.gz IMPAAMYIWYXGFC-UHFFFAOYSA-N 2 2 164.252 0.400 10 30 ACEELP C#CC[N@H+]1CC[NH+]2CCC1CC2 306878332 345674868 /nfs/dbraw/zinc/67/48/68/345674868.db2.gz IMPAAMYIWYXGFC-UHFFFAOYSA-N 2 2 164.252 0.400 10 30 ACEELP C#C[C@H](Cn1cc[nH+]c1)[NH2+]C 306964824 345722777 /nfs/dbraw/zinc/72/27/77/345722777.db2.gz JJBUFMYLTYCLPU-MRVPVSSYSA-N 2 2 149.197 0.104 10 30 ACEELP C#C[C@H]([NH3+])CCn1cc[nH+]c1 306891081 345687771 /nfs/dbraw/zinc/68/77/71/345687771.db2.gz ZTHRTEBTDIBGOG-QMMMGPOBSA-N 2 2 149.197 0.234 10 30 ACEELP C#C[C@@H]([NH3+])CCn1cc[nH+]c1 306891079 345687795 /nfs/dbraw/zinc/68/77/95/345687795.db2.gz ZTHRTEBTDIBGOG-MRVPVSSYSA-N 2 2 149.197 0.234 10 30 ACEELP C#CC[N@@H+](C)C1(C[NH3+])CCC1 306890912 345687826 /nfs/dbraw/zinc/68/78/26/345687826.db2.gz WCYAKKAFPYBABI-UHFFFAOYSA-N 2 2 152.241 0.433 10 30 ACEELP C#CC[N@H+](C)C1(C[NH3+])CCC1 306890912 345687827 /nfs/dbraw/zinc/68/78/27/345687827.db2.gz WCYAKKAFPYBABI-UHFFFAOYSA-N 2 2 152.241 0.433 10 30 ACEELP C[N@@H+]1CC[C@H](C/C(N)=[NH+]/O)C1 306893511 345688778 /nfs/dbraw/zinc/68/87/78/345688778.db2.gz JQAZOCYVMROXKV-ZCFIWIBFSA-N 2 2 157.217 0.075 10 30 ACEELP C[N@H+]1CC[C@H](C/C(N)=[NH+]/O)C1 306893511 345688781 /nfs/dbraw/zinc/68/87/81/345688781.db2.gz JQAZOCYVMROXKV-ZCFIWIBFSA-N 2 2 157.217 0.075 10 30 ACEELP C=C[C@H]([NH3+])C[NH+]1CCC1 306903515 345692446 /nfs/dbraw/zinc/69/24/46/345692446.db2.gz SGZLCMRZLSKQCM-ZETCQYMHSA-N 2 2 126.203 0.205 10 30 ACEELP C[C@H](CC#N)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306902813 345692623 /nfs/dbraw/zinc/69/26/23/345692623.db2.gz IDVNBTDNKXGTFC-HNJRMYHASA-N 2 2 179.267 0.568 10 30 ACEELP C[C@H](CC#N)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306902813 345692625 /nfs/dbraw/zinc/69/26/25/345692625.db2.gz IDVNBTDNKXGTFC-HNJRMYHASA-N 2 2 179.267 0.568 10 30 ACEELP C[C@@H](CC#N)[N@@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306902814 345692668 /nfs/dbraw/zinc/69/26/68/345692668.db2.gz IDVNBTDNKXGTFC-IZJGZUANSA-N 2 2 179.267 0.568 10 30 ACEELP C[C@@H](CC#N)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 306902814 345692671 /nfs/dbraw/zinc/69/26/71/345692671.db2.gz IDVNBTDNKXGTFC-IZJGZUANSA-N 2 2 179.267 0.568 10 30 ACEELP C=C[C@@H]([NH3+])C[NH+]1CCC1 306903514 345692713 /nfs/dbraw/zinc/69/27/13/345692713.db2.gz SGZLCMRZLSKQCM-SSDOTTSWSA-N 2 2 126.203 0.205 10 30 ACEELP C#C[C@@H](Cn1cc[nH+]c1)[NH2+]C 306964826 345722946 /nfs/dbraw/zinc/72/29/46/345722946.db2.gz JJBUFMYLTYCLPU-QMMMGPOBSA-N 2 2 149.197 0.104 10 30 ACEELP CC(C)(C=O)[N@@H+]1CCC[NH2+]CC1 306972323 345726746 /nfs/dbraw/zinc/72/67/46/345726746.db2.gz KTVMWISAGZXPOD-UHFFFAOYSA-N 2 2 170.256 0.259 10 30 ACEELP CC(C)(C=O)[N@H+]1CCC[NH2+]CC1 306972323 345726749 /nfs/dbraw/zinc/72/67/49/345726749.db2.gz KTVMWISAGZXPOD-UHFFFAOYSA-N 2 2 170.256 0.259 10 30 ACEELP C=CC[NH2+][C@@H]1CCC[NH2+][C@@H]1C 306984275 345734051 /nfs/dbraw/zinc/73/40/51/345734051.db2.gz LUHIHWAELPIVED-RKDXNWHRSA-N 2 2 154.257 0.903 10 30 ACEELP C=CC[NH2+][C@@H]1CCC[NH2+][C@H]1C 306984273 345733963 /nfs/dbraw/zinc/73/39/63/345733963.db2.gz LUHIHWAELPIVED-DTWKUNHWSA-N 2 2 154.257 0.903 10 30 ACEELP C=CC[NH2+][C@H]1CCC[NH2+][C@@H]1C 306984271 345734295 /nfs/dbraw/zinc/73/42/95/345734295.db2.gz LUHIHWAELPIVED-BDAKNGLRSA-N 2 2 154.257 0.903 10 30 ACEELP C#CC[N@H+]1CCC[C@H]([NH3+])[C@H]1C 306990583 345737593 /nfs/dbraw/zinc/73/75/93/345737593.db2.gz JFHXWHTUEMDMQW-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@@H+]1CCC[C@H]([NH3+])[C@H]1C 306990583 345737595 /nfs/dbraw/zinc/73/75/95/345737595.db2.gz JFHXWHTUEMDMQW-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@H+]1CCC[C@H]([NH3+])[C@@H]1C 306990585 345737633 /nfs/dbraw/zinc/73/76/33/345737633.db2.gz JFHXWHTUEMDMQW-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@@H+]1CCC[C@H]([NH3+])[C@@H]1C 306990585 345737635 /nfs/dbraw/zinc/73/76/35/345737635.db2.gz JFHXWHTUEMDMQW-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@H+]1CCC[C@@H]([NH3+])[C@@H]1C 306990584 345737775 /nfs/dbraw/zinc/73/77/75/345737775.db2.gz JFHXWHTUEMDMQW-DTWKUNHWSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@@H+]1CCC[C@@H]([NH3+])[C@@H]1C 306990584 345737777 /nfs/dbraw/zinc/73/77/77/345737777.db2.gz JFHXWHTUEMDMQW-DTWKUNHWSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@H+]1CCC[C@@H]([NH3+])[C@H]1C 306990586 345737942 /nfs/dbraw/zinc/73/79/42/345737942.db2.gz JFHXWHTUEMDMQW-RKDXNWHRSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@@H+]1CCC[C@@H]([NH3+])[C@H]1C 306990586 345737946 /nfs/dbraw/zinc/73/79/46/345737946.db2.gz JFHXWHTUEMDMQW-RKDXNWHRSA-N 2 2 152.241 0.431 10 30 ACEELP CC[N@@H+]1CCC[C@@H](C/C(N)=[NH+]/O)C1 306993621 345739912 /nfs/dbraw/zinc/73/99/12/345739912.db2.gz ZWPSWHWEONDPIK-QMMMGPOBSA-N 2 2 185.271 0.855 10 30 ACEELP CC[N@H+]1CCC[C@@H](C/C(N)=[NH+]/O)C1 306993621 345739914 /nfs/dbraw/zinc/73/99/14/345739914.db2.gz ZWPSWHWEONDPIK-QMMMGPOBSA-N 2 2 185.271 0.855 10 30 ACEELP CC[N@@H+]1CCC[C@H](C/C(N)=[NH+]/O)C1 306993620 345739949 /nfs/dbraw/zinc/73/99/49/345739949.db2.gz ZWPSWHWEONDPIK-MRVPVSSYSA-N 2 2 185.271 0.855 10 30 ACEELP CC[N@H+]1CCC[C@H](C/C(N)=[NH+]/O)C1 306993620 345739950 /nfs/dbraw/zinc/73/99/50/345739950.db2.gz ZWPSWHWEONDPIK-MRVPVSSYSA-N 2 2 185.271 0.855 10 30 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307631594 346158684 /nfs/dbraw/zinc/15/86/84/346158684.db2.gz YOOICNCASCKENU-VHSXEESVSA-N 2 2 182.267 0.069 10 30 ACEELP C[NH+]1CC[C@H]2C[N@@H+](CC=O)C[C@H]2C1 307631594 346158689 /nfs/dbraw/zinc/15/86/89/346158689.db2.gz YOOICNCASCKENU-VHSXEESVSA-N 2 2 182.267 0.069 10 30 ACEELP C[N@@H+]1CC[C@@H]2C[NH+](CC=O)C[C@@H]2C1 307631595 346158709 /nfs/dbraw/zinc/15/87/09/346158709.db2.gz YOOICNCASCKENU-ZJUUUORDSA-N 2 2 182.267 0.069 10 30 ACEELP C[N@H+]1CC[C@@H]2C[NH+](CC=O)C[C@@H]2C1 307631595 346158711 /nfs/dbraw/zinc/15/87/11/346158711.db2.gz YOOICNCASCKENU-ZJUUUORDSA-N 2 2 182.267 0.069 10 30 ACEELP C[N@@H+]1CC[C@H]2C[NH+](CC=O)C[C@@H]2C1 307631593 346158897 /nfs/dbraw/zinc/15/88/97/346158897.db2.gz YOOICNCASCKENU-UWVGGRQHSA-N 2 2 182.267 0.069 10 30 ACEELP C[N@H+]1CC[C@H]2C[NH+](CC=O)C[C@@H]2C1 307631593 346158900 /nfs/dbraw/zinc/15/89/00/346158900.db2.gz YOOICNCASCKENU-UWVGGRQHSA-N 2 2 182.267 0.069 10 30 ACEELP C[NH+]1CC[C@H]2C[N@@H+](CC=O)C[C@@H]2C1 307631593 346158904 /nfs/dbraw/zinc/15/89/04/346158904.db2.gz YOOICNCASCKENU-UWVGGRQHSA-N 2 2 182.267 0.069 10 30 ACEELP CC#CCC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307660045 346169920 /nfs/dbraw/zinc/16/99/20/346169920.db2.gz CEGBLGKGXDUNJQ-MNOVXSKESA-N 2 2 178.279 0.694 10 30 ACEELP C=C1CCC[N@@H+](CC[NH3+])C1 307759756 346227042 /nfs/dbraw/zinc/22/70/42/346227042.db2.gz TVLXSKRBWSYYTG-UHFFFAOYSA-N 2 2 140.230 0.597 10 30 ACEELP C=C1CCC[N@H+](CC[NH3+])C1 307759756 346227044 /nfs/dbraw/zinc/22/70/44/346227044.db2.gz TVLXSKRBWSYYTG-UHFFFAOYSA-N 2 2 140.230 0.597 10 30 ACEELP C[C@@H]1C[N@H+](C)C[C@H]1[NH2+]CCCC#N 308254536 346277576 /nfs/dbraw/zinc/27/75/76/346277576.db2.gz JRTQAJCXQBGJPF-NXEZZACHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H]1C[N@@H+](C)C[C@H]1[NH2+]CCCC#N 308254536 346277578 /nfs/dbraw/zinc/27/75/78/346277578.db2.gz JRTQAJCXQBGJPF-NXEZZACHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@H]1C[N@H+](C)C[C@@H]1[NH2+]CCCC#N 308254537 346277620 /nfs/dbraw/zinc/27/76/20/346277620.db2.gz JRTQAJCXQBGJPF-UWVGGRQHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@H]1C[N@@H+](C)C[C@@H]1[NH2+]CCCC#N 308254537 346277621 /nfs/dbraw/zinc/27/76/21/346277621.db2.gz JRTQAJCXQBGJPF-UWVGGRQHSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H]1C[N@H+](C)C[C@@H]1[NH2+]CCCC#N 308254540 346277628 /nfs/dbraw/zinc/27/76/28/346277628.db2.gz JRTQAJCXQBGJPF-ZJUUUORDSA-N 2 2 181.283 0.830 10 30 ACEELP C[C@@H]1C[N@@H+](C)C[C@@H]1[NH2+]CCCC#N 308254540 346277629 /nfs/dbraw/zinc/27/76/29/346277629.db2.gz JRTQAJCXQBGJPF-ZJUUUORDSA-N 2 2 181.283 0.830 10 30 ACEELP C#CC[NH2+][C@@H]1C[NH2+]C[C@H](C)C1 401790351 346618137 /nfs/dbraw/zinc/61/81/37/346618137.db2.gz GSTOIFDBCNBGIG-BDAKNGLRSA-N 2 2 152.241 0.207 10 30 ACEELP C#CC[NH2+][C@H]1C[NH2+]C[C@@H](C)C1 401790354 346618141 /nfs/dbraw/zinc/61/81/41/346618141.db2.gz GSTOIFDBCNBGIG-DTWKUNHWSA-N 2 2 152.241 0.207 10 30 ACEELP CC#CC[NH2+][C@@H]1C[NH2+]C[C@H](C)C1 401795998 346618209 /nfs/dbraw/zinc/61/82/09/346618209.db2.gz JLYLFKAMEMLXOT-ZJUUUORDSA-N 2 2 166.268 0.597 10 30 ACEELP CC#CC[NH2+][C@H]1C[NH2+]C[C@@H](C)C1 401795997 346618229 /nfs/dbraw/zinc/61/82/29/346618229.db2.gz JLYLFKAMEMLXOT-VHSXEESVSA-N 2 2 166.268 0.597 10 30 ACEELP C#CC[NH2+][C@@H]1C[NH2+]C[C@@H](C)C1 401790355 346618240 /nfs/dbraw/zinc/61/82/40/346618240.db2.gz GSTOIFDBCNBGIG-IUCAKERBSA-N 2 2 152.241 0.207 10 30 ACEELP CC#CC[NH2+][C@H]1C[NH2+]C[C@H](C)C1 401795995 346618310 /nfs/dbraw/zinc/61/83/10/346618310.db2.gz JLYLFKAMEMLXOT-NXEZZACHSA-N 2 2 166.268 0.597 10 30 ACEELP CC#CC[NH2+][C@@H]1C[NH2+]C[C@@H](C)C1 401795996 346618342 /nfs/dbraw/zinc/61/83/42/346618342.db2.gz JLYLFKAMEMLXOT-UWVGGRQHSA-N 2 2 166.268 0.597 10 30 ACEELP C#CC[NH2+][C@H]1C[NH2+]C[C@H](C)C1 401790357 346618473 /nfs/dbraw/zinc/61/84/73/346618473.db2.gz GSTOIFDBCNBGIG-RKDXNWHRSA-N 2 2 152.241 0.207 10 30 ACEELP C=CC[NH2+][C@H]1C[NH2+]C[C@@H](C)C1 401808125 346618926 /nfs/dbraw/zinc/61/89/26/346618926.db2.gz RLKWMBNSQCYZEX-DTWKUNHWSA-N 2 2 154.257 0.760 10 30 ACEELP C=CC[NH2+][C@H]1C[NH2+]C[C@H](C)C1 401808129 346618801 /nfs/dbraw/zinc/61/88/01/346618801.db2.gz RLKWMBNSQCYZEX-RKDXNWHRSA-N 2 2 154.257 0.760 10 30 ACEELP C#C[C@H](C)[NH2+][C@H]1C[NH2+]C[C@@H](C)C1 401820226 346618894 /nfs/dbraw/zinc/61/88/94/346618894.db2.gz ZVMAZPGZOBUWGB-LPEHRKFASA-N 2 2 166.268 0.596 10 30 ACEELP C=CC[NH2+][C@@H]1C[NH2+]C[C@H](C)C1 401808123 346618933 /nfs/dbraw/zinc/61/89/33/346618933.db2.gz RLKWMBNSQCYZEX-BDAKNGLRSA-N 2 2 154.257 0.760 10 30 ACEELP C=CC[NH2+][C@@H]1C[NH2+]C[C@@H](C)C1 401808127 346619020 /nfs/dbraw/zinc/61/90/20/346619020.db2.gz RLKWMBNSQCYZEX-IUCAKERBSA-N 2 2 154.257 0.760 10 30 ACEELP C#C[C@H](C)[NH2+][C@@H]1C[NH2+]C[C@@H](C)C1 401820223 346619055 /nfs/dbraw/zinc/61/90/55/346619055.db2.gz ZVMAZPGZOBUWGB-GUBZILKMSA-N 2 2 166.268 0.596 10 30 ACEELP C#C[C@H](C)[NH2+][C@H]1C[NH2+]C[C@H](C)C1 401820225 346619113 /nfs/dbraw/zinc/61/91/13/346619113.db2.gz ZVMAZPGZOBUWGB-KXUCPTDWSA-N 2 2 166.268 0.596 10 30 ACEELP C#C[C@H](C)[NH2+][C@@H]1C[NH2+]C[C@H](C)C1 401820228 346619135 /nfs/dbraw/zinc/61/91/35/346619135.db2.gz ZVMAZPGZOBUWGB-UTLUCORTSA-N 2 2 166.268 0.596 10 30 ACEELP CC(C)(C#N)C[NH+]1CCC([NH3+])CC1 405188800 346659407 /nfs/dbraw/zinc/65/94/07/346659407.db2.gz LFYNKZGKAAJJDV-UHFFFAOYSA-N 2 2 181.283 0.959 10 30 ACEELP C#C[C@H](CC)[N@@H+]1CC[C@@](C)([NH3+])C1 405748165 346671930 /nfs/dbraw/zinc/67/19/30/346671930.db2.gz BJZFQVHHGNBDIA-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@H](CC)[N@H+]1CC[C@@](C)([NH3+])C1 405748165 346671932 /nfs/dbraw/zinc/67/19/32/346671932.db2.gz BJZFQVHHGNBDIA-NXEZZACHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@@H](CC)[N@@H+]1CC[C@](C)([NH3+])C1 405748169 346672176 /nfs/dbraw/zinc/67/21/76/346672176.db2.gz BJZFQVHHGNBDIA-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@@H](CC)[N@H+]1CC[C@](C)([NH3+])C1 405748169 346672178 /nfs/dbraw/zinc/67/21/78/346672178.db2.gz BJZFQVHHGNBDIA-UWVGGRQHSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@@H](CC)[N@@H+]1CC[C@@](C)([NH3+])C1 405748171 346672267 /nfs/dbraw/zinc/67/22/67/346672267.db2.gz BJZFQVHHGNBDIA-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@@H](CC)[N@H+]1CC[C@@](C)([NH3+])C1 405748171 346672270 /nfs/dbraw/zinc/67/22/70/346672270.db2.gz BJZFQVHHGNBDIA-VHSXEESVSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@H](CC)[N@@H+]1CC[C@](C)([NH3+])C1 405748173 346672290 /nfs/dbraw/zinc/67/22/90/346672290.db2.gz BJZFQVHHGNBDIA-ZJUUUORDSA-N 2 2 166.268 0.821 10 30 ACEELP C#C[C@H](CC)[N@H+]1CC[C@](C)([NH3+])C1 405748173 346672292 /nfs/dbraw/zinc/67/22/92/346672292.db2.gz BJZFQVHHGNBDIA-ZJUUUORDSA-N 2 2 166.268 0.821 10 30 ACEELP CC#CC[N@@H+]1CC[C@@](C)([NH3+])C1 405751423 346672492 /nfs/dbraw/zinc/67/24/92/346672492.db2.gz CIGADONICQEMPS-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[N@H+]1CC[C@@](C)([NH3+])C1 405751423 346672495 /nfs/dbraw/zinc/67/24/95/346672495.db2.gz CIGADONICQEMPS-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[N@@H+]1CC[C@](C)([NH3+])C1 405751425 346672545 /nfs/dbraw/zinc/67/25/45/346672545.db2.gz CIGADONICQEMPS-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[N@H+]1CC[C@](C)([NH3+])C1 405751425 346672546 /nfs/dbraw/zinc/67/25/46/346672546.db2.gz CIGADONICQEMPS-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP C#CC[N@H+]1CC[C@](C)([NH3+])C1 405772868 346673131 /nfs/dbraw/zinc/67/31/31/346673131.db2.gz AHDXEOZFWNNNIZ-QMMMGPOBSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC[N@@H+]1CC[C@](C)([NH3+])C1 405772868 346673133 /nfs/dbraw/zinc/67/31/33/346673133.db2.gz AHDXEOZFWNNNIZ-QMMMGPOBSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC[N@H+]1CC[C@@](C)([NH3+])C1 405772858 346673189 /nfs/dbraw/zinc/67/31/89/346673189.db2.gz AHDXEOZFWNNNIZ-MRVPVSSYSA-N 2 2 138.214 0.043 10 30 ACEELP C#CC[N@@H+]1CC[C@@](C)([NH3+])C1 405772858 346673190 /nfs/dbraw/zinc/67/31/90/346673190.db2.gz AHDXEOZFWNNNIZ-MRVPVSSYSA-N 2 2 138.214 0.043 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@@](C)([NH3+])C1 405837602 346675618 /nfs/dbraw/zinc/67/56/18/346675618.db2.gz VCBXJKWMZZVQMQ-DTWKUNHWSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@@](C)([NH3+])C1 405837602 346675619 /nfs/dbraw/zinc/67/56/19/346675619.db2.gz VCBXJKWMZZVQMQ-DTWKUNHWSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CC[C@@](C)([NH3+])C1 405837606 346675652 /nfs/dbraw/zinc/67/56/52/346675652.db2.gz VCBXJKWMZZVQMQ-RKDXNWHRSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@@H](C)[N@H+]1CC[C@@](C)([NH3+])C1 405837606 346675654 /nfs/dbraw/zinc/67/56/54/346675654.db2.gz VCBXJKWMZZVQMQ-RKDXNWHRSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@](C)([NH3+])C1 405837604 346675678 /nfs/dbraw/zinc/67/56/78/346675678.db2.gz VCBXJKWMZZVQMQ-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@](C)([NH3+])C1 405837604 346675680 /nfs/dbraw/zinc/67/56/80/346675680.db2.gz VCBXJKWMZZVQMQ-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@@H](C)[N@@H+]1CC[C@](C)([NH3+])C1 405837600 346675877 /nfs/dbraw/zinc/67/58/77/346675877.db2.gz VCBXJKWMZZVQMQ-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@@H](C)[N@H+]1CC[C@](C)([NH3+])C1 405837600 346675879 /nfs/dbraw/zinc/67/58/79/346675879.db2.gz VCBXJKWMZZVQMQ-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP N#CCC[NH2+][C@H]1CCc2[nH+]c[nH]c2C1 591768234 346821989 /nfs/dbraw/zinc/82/19/89/346821989.db2.gz XOVDENGJIUGJBI-QMMMGPOBSA-N 2 2 190.250 0.770 10 30 ACEELP N#CCC[NH2+][C@H]1CCc2[nH]c[nH+]c2C1 591768234 346821992 /nfs/dbraw/zinc/82/19/92/346821992.db2.gz XOVDENGJIUGJBI-QMMMGPOBSA-N 2 2 190.250 0.770 10 30 ACEELP N#CCC[NH2+][C@@H]1CCc2[nH+]c[nH]c2C1 591768233 346822014 /nfs/dbraw/zinc/82/20/14/346822014.db2.gz XOVDENGJIUGJBI-MRVPVSSYSA-N 2 2 190.250 0.770 10 30 ACEELP N#CCC[NH2+][C@@H]1CCc2[nH]c[nH+]c2C1 591768233 346822016 /nfs/dbraw/zinc/82/20/16/346822016.db2.gz XOVDENGJIUGJBI-MRVPVSSYSA-N 2 2 190.250 0.770 10 30 ACEELP C[C@@]1(C#N)CC[N@H+](C[C@H]2CC[NH2+]C2)C1 595904214 346869861 /nfs/dbraw/zinc/86/98/61/346869861.db2.gz ATBMPYDKRZSMBP-QWRGUYRKSA-N 2 2 193.294 0.831 10 30 ACEELP C[C@@]1(C#N)CC[N@@H+](C[C@H]2CC[NH2+]C2)C1 595904214 346869863 /nfs/dbraw/zinc/86/98/63/346869863.db2.gz ATBMPYDKRZSMBP-QWRGUYRKSA-N 2 2 193.294 0.831 10 30 ACEELP C[C@]1(C#N)CC[N@H+](C[C@@H]2CC[NH2+]C2)C1 595904208 346869882 /nfs/dbraw/zinc/86/98/82/346869882.db2.gz ATBMPYDKRZSMBP-GHMZBOCLSA-N 2 2 193.294 0.831 10 30 ACEELP C[C@]1(C#N)CC[N@@H+](C[C@@H]2CC[NH2+]C2)C1 595904208 346869884 /nfs/dbraw/zinc/86/98/84/346869884.db2.gz ATBMPYDKRZSMBP-GHMZBOCLSA-N 2 2 193.294 0.831 10 30 ACEELP C[C@]1(C#N)CC[N@H+](C[C@H]2CC[NH2+]C2)C1 595904215 346870203 /nfs/dbraw/zinc/87/02/03/346870203.db2.gz ATBMPYDKRZSMBP-WDEREUQCSA-N 2 2 193.294 0.831 10 30 ACEELP C[C@@]1(C#N)CC[N@H+](C[C@@H]2CC[NH2+]C2)C1 595904213 346870261 /nfs/dbraw/zinc/87/02/61/346870261.db2.gz ATBMPYDKRZSMBP-MNOVXSKESA-N 2 2 193.294 0.831 10 30 ACEELP C[C@@]1(C#N)CC[N@@H+](C[C@@H]2CC[NH2+]C2)C1 595904213 346870264 /nfs/dbraw/zinc/87/02/64/346870264.db2.gz ATBMPYDKRZSMBP-MNOVXSKESA-N 2 2 193.294 0.831 10 30 ACEELP C[C@@]1(C#N)CC[N@H+](CCC[NH3+])C1 595905252 346870735 /nfs/dbraw/zinc/87/07/35/346870735.db2.gz REQZLNUSYLAEQY-VIFPVBQESA-N 2 2 167.256 0.571 10 30 ACEELP C[C@@]1(C#N)CC[N@@H+](CCC[NH3+])C1 595905252 346870736 /nfs/dbraw/zinc/87/07/36/346870736.db2.gz REQZLNUSYLAEQY-VIFPVBQESA-N 2 2 167.256 0.571 10 30 ACEELP C[NH2+]CCC[N@@H+]1CC[C@](C)(C#N)C1 595905198 346870976 /nfs/dbraw/zinc/87/09/76/346870976.db2.gz QKTGSHXKUJWPGY-SNVBAGLBSA-N 2 2 181.283 0.831 10 30 ACEELP C[NH2+]CCC[N@H+]1CC[C@](C)(C#N)C1 595905198 346870978 /nfs/dbraw/zinc/87/09/78/346870978.db2.gz QKTGSHXKUJWPGY-SNVBAGLBSA-N 2 2 181.283 0.831 10 30 ACEELP C[NH2+]CCC[N@@H+]1CC[C@@](C)(C#N)C1 595905193 346871033 /nfs/dbraw/zinc/87/10/33/346871033.db2.gz QKTGSHXKUJWPGY-JTQLQIEISA-N 2 2 181.283 0.831 10 30 ACEELP C[NH2+]CCC[N@H+]1CC[C@@](C)(C#N)C1 595905193 346871036 /nfs/dbraw/zinc/87/10/36/346871036.db2.gz QKTGSHXKUJWPGY-JTQLQIEISA-N 2 2 181.283 0.831 10 30 ACEELP C[C@]1(C#N)CC[N@H+](CCC[NH3+])C1 595905251 346871104 /nfs/dbraw/zinc/87/11/04/346871104.db2.gz REQZLNUSYLAEQY-SECBINFHSA-N 2 2 167.256 0.571 10 30 ACEELP C[C@]1(C#N)CC[N@@H+](CCC[NH3+])C1 595905251 346871107 /nfs/dbraw/zinc/87/11/07/346871107.db2.gz REQZLNUSYLAEQY-SECBINFHSA-N 2 2 167.256 0.571 10 30 ACEELP C[C@H]([NH2+]Cc1ccc(C#N)o1)[C@@H](C)[NH3+] 600767597 346916667 /nfs/dbraw/zinc/91/66/67/346916667.db2.gz BNPXLMFYGYKABB-SFYZADRCSA-N 2 2 193.250 0.977 10 30 ACEELP C[C@H]([NH3+])[C@@H](C)[NH2+]Cc1ccc(C#N)o1 600767596 346916695 /nfs/dbraw/zinc/91/66/95/346916695.db2.gz BNPXLMFYGYKABB-JGVFFNPUSA-N 2 2 193.250 0.977 10 30 ACEELP C[C@H]([NH3+])[C@H](C)[NH2+]Cc1ccc(C#N)o1 600767598 346916774 /nfs/dbraw/zinc/91/67/74/346916774.db2.gz BNPXLMFYGYKABB-YUMQZZPRSA-N 2 2 193.250 0.977 10 30 ACEELP C[C@@H]([NH3+])[C@@H](C)[NH2+]Cc1ccc(C#N)o1 600767592 346916802 /nfs/dbraw/zinc/91/68/02/346916802.db2.gz BNPXLMFYGYKABB-HTQZYQBOSA-N 2 2 193.250 0.977 10 30 ACEELP C=CC[N@H+]1C[C@@H](OC)C[C@@]1(C)C[NH3+] 630355864 347360718 /nfs/dbraw/zinc/36/07/18/347360718.db2.gz LSOLHPTVWKOFRC-UWVGGRQHSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@@H+]1C[C@@H](OC)C[C@@]1(C)C[NH3+] 630355864 347360721 /nfs/dbraw/zinc/36/07/21/347360721.db2.gz LSOLHPTVWKOFRC-UWVGGRQHSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@H+]1C[C@H](OC)C[C@]1(C)C[NH3+] 630355862 347360879 /nfs/dbraw/zinc/36/08/79/347360879.db2.gz LSOLHPTVWKOFRC-NXEZZACHSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@@H+]1C[C@H](OC)C[C@]1(C)C[NH3+] 630355862 347360880 /nfs/dbraw/zinc/36/08/80/347360880.db2.gz LSOLHPTVWKOFRC-NXEZZACHSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@H+]1C[C@@H](OC)C[C@]1(C)C[NH3+] 630355866 347361407 /nfs/dbraw/zinc/36/14/07/347361407.db2.gz LSOLHPTVWKOFRC-VHSXEESVSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@@H+]1C[C@@H](OC)C[C@]1(C)C[NH3+] 630355866 347361409 /nfs/dbraw/zinc/36/14/09/347361409.db2.gz LSOLHPTVWKOFRC-VHSXEESVSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@H+]1C[C@H](OC)C[C@@]1(C)C[NH3+] 630355867 347361647 /nfs/dbraw/zinc/36/16/47/347361647.db2.gz LSOLHPTVWKOFRC-ZJUUUORDSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@@H+]1C[C@H](OC)C[C@@]1(C)C[NH3+] 630355867 347361651 /nfs/dbraw/zinc/36/16/51/347361651.db2.gz LSOLHPTVWKOFRC-ZJUUUORDSA-N 2 2 184.283 0.611 10 30 ACEELP C=CC[N@@H+](C)CC12CC(C[NH2+]1)C2 634994064 347433659 /nfs/dbraw/zinc/43/36/59/347433659.db2.gz PKNDGBGGSFRHMN-UHFFFAOYSA-N 2 2 166.268 0.856 10 30 ACEELP C=CC[N@H+](C)CC12CC(C[NH2+]1)C2 634994064 347433662 /nfs/dbraw/zinc/43/36/62/347433662.db2.gz PKNDGBGGSFRHMN-UHFFFAOYSA-N 2 2 166.268 0.856 10 30 ACEELP C=CC[N@H+]1CCC[C@](O)(C[NH+](C)C)C1 639760534 347534512 /nfs/dbraw/zinc/53/45/12/347534512.db2.gz BNQMRUBWQHKZEO-NSHDSACASA-N 2 2 198.310 0.561 10 30 ACEELP C=CC[N@@H+]1CCC[C@](O)(C[NH+](C)C)C1 639760534 347534514 /nfs/dbraw/zinc/53/45/14/347534514.db2.gz BNQMRUBWQHKZEO-NSHDSACASA-N 2 2 198.310 0.561 10 30 ACEELP C=CC[N@H+]1CCC[C@@](O)(C[NH+](C)C)C1 639760532 347534719 /nfs/dbraw/zinc/53/47/19/347534719.db2.gz BNQMRUBWQHKZEO-LLVKDONJSA-N 2 2 198.310 0.561 10 30 ACEELP C=CC[N@@H+]1CCC[C@@](O)(C[NH+](C)C)C1 639760532 347534721 /nfs/dbraw/zinc/53/47/21/347534721.db2.gz BNQMRUBWQHKZEO-LLVKDONJSA-N 2 2 198.310 0.561 10 30 ACEELP C[C@@H]1CSC(N[C@H]2CC[N@H+](C)C2)=[NH+]1 42548620 351522294 /nfs/dbraw/zinc/52/22/94/351522294.db2.gz CKRNDXGHOAMEBV-SFYZADRCSA-N 2 2 199.323 0.771 10 30 ACEELP C[C@@H]1CSC(N[C@H]2CC[N@@H+](C)C2)=[NH+]1 42548620 351522297 /nfs/dbraw/zinc/52/22/97/351522297.db2.gz CKRNDXGHOAMEBV-SFYZADRCSA-N 2 2 199.323 0.771 10 30 ACEELP C[C@@H]1CSC(N[C@@H]2CC[N@H+](C)C2)=[NH+]1 42548614 351522672 /nfs/dbraw/zinc/52/26/72/351522672.db2.gz CKRNDXGHOAMEBV-HTQZYQBOSA-N 2 2 199.323 0.771 10 30 ACEELP C[C@@H]1CSC(N[C@@H]2CC[N@@H+](C)C2)=[NH+]1 42548614 351522676 /nfs/dbraw/zinc/52/26/76/351522676.db2.gz CKRNDXGHOAMEBV-HTQZYQBOSA-N 2 2 199.323 0.771 10 30 ACEELP CC[C@@H](C#N)[NH+]1CCC(C[NH3+])CC1 44514576 351539684 /nfs/dbraw/zinc/53/96/84/351539684.db2.gz PXLCGTJOFUGMNM-JTQLQIEISA-N 2 2 181.283 0.959 10 30 ACEELP CC#CC[N@@H+]1CCC[C@@H]([NH3+])C1 51664478 351558309 /nfs/dbraw/zinc/55/83/09/351558309.db2.gz VCSCVOZXCBJIJN-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[N@H+]1CCC[C@@H]([NH3+])C1 51664478 351558312 /nfs/dbraw/zinc/55/83/12/351558312.db2.gz VCSCVOZXCBJIJN-SECBINFHSA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[N@@H+]1CC[C@@H]([NH3+])C1 51664490 351558342 /nfs/dbraw/zinc/55/83/42/351558342.db2.gz SZWGNXKHQFTBMI-MRVPVSSYSA-N 2 2 138.214 0.043 10 30 ACEELP CC#CC[N@H+]1CC[C@@H]([NH3+])C1 51664490 351558345 /nfs/dbraw/zinc/55/83/45/351558345.db2.gz SZWGNXKHQFTBMI-MRVPVSSYSA-N 2 2 138.214 0.043 10 30 ACEELP CC#CC[N@@H+]1CCC[C@H]([NH3+])C1 51664477 351558402 /nfs/dbraw/zinc/55/84/02/351558402.db2.gz VCSCVOZXCBJIJN-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[N@H+]1CCC[C@H]([NH3+])C1 51664477 351558404 /nfs/dbraw/zinc/55/84/04/351558404.db2.gz VCSCVOZXCBJIJN-VIFPVBQESA-N 2 2 152.241 0.433 10 30 ACEELP CC#CC[N@@H+]1CCCC[C@@H]1C[NH3+] 51664485 351558419 /nfs/dbraw/zinc/55/84/19/351558419.db2.gz JMZQWRQFRYGDKY-SNVBAGLBSA-N 2 2 166.268 0.823 10 30 ACEELP CC#CC[N@H+]1CCCC[C@@H]1C[NH3+] 51664485 351558421 /nfs/dbraw/zinc/55/84/21/351558421.db2.gz JMZQWRQFRYGDKY-SNVBAGLBSA-N 2 2 166.268 0.823 10 30 ACEELP C#CCC[N@H+]1CC[C@H]([NH2+]C)C1 69790730 351599621 /nfs/dbraw/zinc/59/96/21/351599621.db2.gz VOHDQGJKFXEHRF-VIFPVBQESA-N 2 2 152.241 0.303 10 30 ACEELP C#CCC[N@@H+]1CC[C@H]([NH2+]C)C1 69790730 351599624 /nfs/dbraw/zinc/59/96/24/351599624.db2.gz VOHDQGJKFXEHRF-VIFPVBQESA-N 2 2 152.241 0.303 10 30 ACEELP C#CCC[N@H+]1CC[C@@H]([NH2+]C)C1 69790729 351599743 /nfs/dbraw/zinc/59/97/43/351599743.db2.gz VOHDQGJKFXEHRF-SECBINFHSA-N 2 2 152.241 0.303 10 30 ACEELP C#CCC[N@@H+]1CC[C@@H]([NH2+]C)C1 69790729 351599747 /nfs/dbraw/zinc/59/97/47/351599747.db2.gz VOHDQGJKFXEHRF-SECBINFHSA-N 2 2 152.241 0.303 10 30 ACEELP C=CC[N@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235358226 351815431 /nfs/dbraw/zinc/81/54/31/351815431.db2.gz UHALLUCADFOONJ-SFYZADRCSA-N 2 2 140.230 0.451 10 30 ACEELP C=CC[N@@H+]1C[C@@H](C)[C@@H]([NH3+])C1 235358226 351815436 /nfs/dbraw/zinc/81/54/36/351815436.db2.gz UHALLUCADFOONJ-SFYZADRCSA-N 2 2 140.230 0.451 10 30 ACEELP C#C[C@H](C)[NH2+]C[C@H]1CCC[NH2+]1 235515849 351816271 /nfs/dbraw/zinc/81/62/71/351816271.db2.gz VKCUCGJBHCTHBE-DTWKUNHWSA-N 2 2 152.241 0.350 10 30 ACEELP C=CC[N@H+]1C[C@H](C)[C@@H]([NH3+])C1 235580246 351817340 /nfs/dbraw/zinc/81/73/40/351817340.db2.gz UHALLUCADFOONJ-YUMQZZPRSA-N 2 2 140.230 0.451 10 30 ACEELP C=CC[N@@H+]1C[C@H](C)[C@@H]([NH3+])C1 235580246 351817344 /nfs/dbraw/zinc/81/73/44/351817344.db2.gz UHALLUCADFOONJ-YUMQZZPRSA-N 2 2 140.230 0.451 10 30 ACEELP N#C[C@@H]1CC[N@@H+](C2CC[NH2+]CC2)C1 259954547 351881687 /nfs/dbraw/zinc/88/16/87/351881687.db2.gz DSWOICKIQWMFNZ-VIFPVBQESA-N 2 2 179.267 0.584 10 30 ACEELP N#C[C@@H]1CC[N@H+](C2CC[NH2+]CC2)C1 259954547 351881688 /nfs/dbraw/zinc/88/16/88/351881688.db2.gz DSWOICKIQWMFNZ-VIFPVBQESA-N 2 2 179.267 0.584 10 30 ACEELP N#C[C@H]1CC[N@@H+](C2CC[NH2+]CC2)C1 259954543 351881735 /nfs/dbraw/zinc/88/17/35/351881735.db2.gz DSWOICKIQWMFNZ-SECBINFHSA-N 2 2 179.267 0.584 10 30 ACEELP N#C[C@H]1CC[N@H+](C2CC[NH2+]CC2)C1 259954543 351881738 /nfs/dbraw/zinc/88/17/38/351881738.db2.gz DSWOICKIQWMFNZ-SECBINFHSA-N 2 2 179.267 0.584 10 30 ACEELP C=CC[N@H+]1C[C@H](C)[C@H]([NH3+])C1 300049679 351895053 /nfs/dbraw/zinc/89/50/53/351895053.db2.gz UHALLUCADFOONJ-JGVFFNPUSA-N 2 2 140.230 0.451 10 30 ACEELP C=CC[N@@H+]1C[C@H](C)[C@H]([NH3+])C1 300049679 351895055 /nfs/dbraw/zinc/89/50/55/351895055.db2.gz UHALLUCADFOONJ-JGVFFNPUSA-N 2 2 140.230 0.451 10 30 ACEELP Cc1cc(NC2C[NH2+]C2)c(C#N)c[nH+]1 307213419 351995975 /nfs/dbraw/zinc/99/59/75/351995975.db2.gz QHXJERPKGQONLU-UHFFFAOYSA-N 2 2 188.234 0.645 10 30 ACEELP C=CC[N@@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307621996 352026871 /nfs/dbraw/zinc/02/68/71/352026871.db2.gz GMNIOFRTXNWNBX-BDAKNGLRSA-N 2 2 152.241 0.466 10 30 ACEELP C=CC[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]21 307621996 352026875 /nfs/dbraw/zinc/02/68/75/352026875.db2.gz GMNIOFRTXNWNBX-BDAKNGLRSA-N 2 2 152.241 0.466 10 30 ACEELP C#C[C@@H]1CCC[N@H+](CC[NH3+])C1 575451325 352213274 /nfs/dbraw/zinc/21/32/74/352213274.db2.gz BNJNIPRZQYARPD-SECBINFHSA-N 2 2 152.241 0.290 10 30 ACEELP C#C[C@@H]1CCC[N@@H+](CC[NH3+])C1 575451325 352213273 /nfs/dbraw/zinc/21/32/73/352213273.db2.gz BNJNIPRZQYARPD-SECBINFHSA-N 2 2 152.241 0.290 10 30 ACEELP C#C[C@H]1CCC[N@@H+](CC[NH3+])C1 575451326 352213499 /nfs/dbraw/zinc/21/34/99/352213499.db2.gz BNJNIPRZQYARPD-VIFPVBQESA-N 2 2 152.241 0.290 10 30 ACEELP C#C[C@H]1CCC[N@H+](CC[NH3+])C1 575451326 352213500 /nfs/dbraw/zinc/21/35/00/352213500.db2.gz BNJNIPRZQYARPD-VIFPVBQESA-N 2 2 152.241 0.290 10 30 ACEELP C=C1CC[N@H+](CC2([NH3+])CC2)C1 575453406 352219735 /nfs/dbraw/zinc/21/97/35/352219735.db2.gz BPWUUOBFANKYNB-UHFFFAOYSA-N 2 2 152.241 0.740 10 30 ACEELP C#CC1CC[NH+](CC[NH3+])CC1 575453788 352222082 /nfs/dbraw/zinc/22/20/82/352222082.db2.gz NNWLGYNYPPSLKD-UHFFFAOYSA-N 2 2 152.241 0.290 10 30 ACEELP C=C1CCC[N@@H+]([C@@H](C)C[NH3+])C1 575455716 352226707 /nfs/dbraw/zinc/22/67/07/352226707.db2.gz SXSTUEWJAXXYGU-VIFPVBQESA-N 2 2 154.257 0.986 10 30 ACEELP C=C1CCC[N@H+]([C@@H](C)C[NH3+])C1 575455716 352226711 /nfs/dbraw/zinc/22/67/11/352226711.db2.gz SXSTUEWJAXXYGU-VIFPVBQESA-N 2 2 154.257 0.986 10 30 ACEELP C=C1CCC[N@@H+]([C@H](C)C[NH3+])C1 575455715 352226883 /nfs/dbraw/zinc/22/68/83/352226883.db2.gz SXSTUEWJAXXYGU-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP C=C1CCC[N@H+]([C@H](C)C[NH3+])C1 575455715 352226888 /nfs/dbraw/zinc/22/68/88/352226888.db2.gz SXSTUEWJAXXYGU-SECBINFHSA-N 2 2 154.257 0.986 10 30 ACEELP C=C1CC[N@@H+](CC[NH3+])C1 575462272 352250944 /nfs/dbraw/zinc/25/09/44/352250944.db2.gz MNBXLOWVKAEECP-UHFFFAOYSA-N 2 2 126.203 0.207 10 30 ACEELP C=C1CC[N@H+](CC[NH3+])C1 575462272 352250945 /nfs/dbraw/zinc/25/09/45/352250945.db2.gz MNBXLOWVKAEECP-UHFFFAOYSA-N 2 2 126.203 0.207 10 30 ACEELP C=C1CC[N@H+](C[C@H]2CSCC[NH2+]2)C1 575464324 352258342 /nfs/dbraw/zinc/25/83/42/352258342.db2.gz TWVYNGXXMTVBQW-JTQLQIEISA-N 2 2 198.335 0.953 10 30 ACEELP C=C1CC[N@@H+](C[C@H]2CSCC[NH2+]2)C1 575464324 352258345 /nfs/dbraw/zinc/25/83/45/352258345.db2.gz TWVYNGXXMTVBQW-JTQLQIEISA-N 2 2 198.335 0.953 10 30 ACEELP C=C1CC[N@H+](C[C@@H]2CSCC[NH2+]2)C1 575464328 352258435 /nfs/dbraw/zinc/25/84/35/352258435.db2.gz TWVYNGXXMTVBQW-SNVBAGLBSA-N 2 2 198.335 0.953 10 30 ACEELP C=C1CC[N@@H+](C[C@@H]2CSCC[NH2+]2)C1 575464328 352258437 /nfs/dbraw/zinc/25/84/37/352258437.db2.gz TWVYNGXXMTVBQW-SNVBAGLBSA-N 2 2 198.335 0.953 10 30 ACEELP C#CC[N@H+]1C[C@@H]([NH3+])CC[C@@H]1C 575480001 352302768 /nfs/dbraw/zinc/30/27/68/352302768.db2.gz GAEDHYRBFLDVGV-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@@H+]1C[C@@H]([NH3+])CC[C@@H]1C 575480001 352302770 /nfs/dbraw/zinc/30/27/70/352302770.db2.gz GAEDHYRBFLDVGV-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@H+]1C[C@H]([NH3+])CC[C@H]1C 575480002 352302819 /nfs/dbraw/zinc/30/28/19/352302819.db2.gz GAEDHYRBFLDVGV-RKDXNWHRSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@@H+]1C[C@H]([NH3+])CC[C@H]1C 575480002 352302821 /nfs/dbraw/zinc/30/28/21/352302821.db2.gz GAEDHYRBFLDVGV-RKDXNWHRSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@H+]1C[C@H]([NH3+])CC[C@@H]1C 575480000 352302893 /nfs/dbraw/zinc/30/28/93/352302893.db2.gz GAEDHYRBFLDVGV-DTWKUNHWSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@@H+]1C[C@H]([NH3+])CC[C@@H]1C 575480000 352302894 /nfs/dbraw/zinc/30/28/94/352302894.db2.gz GAEDHYRBFLDVGV-DTWKUNHWSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@H+]1C[C@@H]([NH3+])CC[C@H]1C 575479998 352302969 /nfs/dbraw/zinc/30/29/69/352302969.db2.gz GAEDHYRBFLDVGV-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP C#CC[N@@H+]1C[C@@H]([NH3+])CC[C@H]1C 575479998 352302971 /nfs/dbraw/zinc/30/29/71/352302971.db2.gz GAEDHYRBFLDVGV-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP C=CC[N@H+]1C[C@@H]([NH3+])CC[C@@H]1C 575480263 352304059 /nfs/dbraw/zinc/30/40/59/352304059.db2.gz HJEXPQAIFFCQJH-IUCAKERBSA-N 2 2 154.257 0.984 10 30 ACEELP C=CC[N@@H+]1C[C@@H]([NH3+])CC[C@@H]1C 575480263 352304063 /nfs/dbraw/zinc/30/40/63/352304063.db2.gz HJEXPQAIFFCQJH-IUCAKERBSA-N 2 2 154.257 0.984 10 30 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ACEELP CC#CC[N@H+](C)CC(C)(C)[NH3+] 575513734 352479982 /nfs/dbraw/zinc/47/99/82/352479982.db2.gz FWDUXNYAMKPKRX-UHFFFAOYSA-N 2 2 154.257 0.679 10 30 ACEELP CC#CC[N@@H+](C)CC(C)(C)[NH3+] 575513734 352479986 /nfs/dbraw/zinc/47/99/86/352479986.db2.gz FWDUXNYAMKPKRX-UHFFFAOYSA-N 2 2 154.257 0.679 10 30 ACEELP C#C[C@H](C)[N@H+](C)CC(C)(C)[NH3+] 575514510 352484313 /nfs/dbraw/zinc/48/43/13/352484313.db2.gz KQRHJTAYFCHVES-QMMMGPOBSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@H](C)[N@@H+](C)CC(C)(C)[NH3+] 575514510 352484315 /nfs/dbraw/zinc/48/43/15/352484315.db2.gz KQRHJTAYFCHVES-QMMMGPOBSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@@H](C)[N@H+](C)CC(C)(C)[NH3+] 575514483 352484374 /nfs/dbraw/zinc/48/43/74/352484374.db2.gz KQRHJTAYFCHVES-MRVPVSSYSA-N 2 2 154.257 0.677 10 30 ACEELP C#C[C@@H](C)[N@@H+](C)CC(C)(C)[NH3+] 575514483 352484377 /nfs/dbraw/zinc/48/43/77/352484377.db2.gz KQRHJTAYFCHVES-MRVPVSSYSA-N 2 2 154.257 0.677 10 30 ACEELP C=C(C[NH3+])C[N@@H+]1CC[C@H](F)C1 575518221 352500549 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BGMOTEVMEWCQAT-HRDYMLBCSA-N 2 2 170.256 0.219 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@@H]1C[N@@H+](C)C[C@@H](C)O1 575525747 352536938 /nfs/dbraw/zinc/53/69/38/352536938.db2.gz MQTYMYXKCGQECH-UTLUCORTSA-N 2 2 184.283 0.609 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@@H]1C[N@@H+](C)C[C@H](C)O1 575525746 352536904 /nfs/dbraw/zinc/53/69/04/352536904.db2.gz MQTYMYXKCGQECH-GUBZILKMSA-N 2 2 184.283 0.609 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@@H]1C[N@H+](C)C[C@H](C)O1 575525746 352536905 /nfs/dbraw/zinc/53/69/05/352536905.db2.gz MQTYMYXKCGQECH-GUBZILKMSA-N 2 2 184.283 0.609 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@H]1C[N@@H+](C)C[C@H](C)O1 575525744 352537311 /nfs/dbraw/zinc/53/73/11/352537311.db2.gz MQTYMYXKCGQECH-AEJSXWLSSA-N 2 2 184.283 0.609 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@H]1C[N@H+](C)C[C@H](C)O1 575525744 352537315 /nfs/dbraw/zinc/53/73/15/352537315.db2.gz MQTYMYXKCGQECH-AEJSXWLSSA-N 2 2 184.283 0.609 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@H]1C[N@@H+](C)C[C@@H](C)O1 575525745 352537377 /nfs/dbraw/zinc/53/73/77/352537377.db2.gz MQTYMYXKCGQECH-BBBLOLIVSA-N 2 2 184.283 0.609 10 30 ACEELP C=C(C)[C@H]([NH3+])[C@H]1C[N@H+](C)C[C@@H](C)O1 575525745 352537380 /nfs/dbraw/zinc/53/73/80/352537380.db2.gz MQTYMYXKCGQECH-BBBLOLIVSA-N 2 2 184.283 0.609 10 30 ACEELP C#CC[C@H]([NH3+])[C@H]1C[N@@H+](C)C[C@@H](C)O1 575526726 352540872 /nfs/dbraw/zinc/54/08/72/352540872.db2.gz YFIBFFFXUFOARW-KXUCPTDWSA-N 2 2 182.267 0.056 10 30 ACEELP C#CC[C@H]([NH3+])[C@H]1C[N@H+](C)C[C@@H](C)O1 575526726 352540876 /nfs/dbraw/zinc/54/08/76/352540876.db2.gz YFIBFFFXUFOARW-KXUCPTDWSA-N 2 2 182.267 0.056 10 30 ACEELP C#CC[C@H]([NH3+])[C@H]1C[N@@H+](C)C[C@H](C)O1 575526727 352540935 /nfs/dbraw/zinc/54/09/35/352540935.db2.gz YFIBFFFXUFOARW-LPEHRKFASA-N 2 2 182.267 0.056 10 30 ACEELP C#CC[C@H]([NH3+])[C@H]1C[N@H+](C)C[C@H](C)O1 575526727 352540939 /nfs/dbraw/zinc/54/09/39/352540939.db2.gz YFIBFFFXUFOARW-LPEHRKFASA-N 2 2 182.267 0.056 10 30 ACEELP C#CC[C@H]([NH3+])[C@@H]1C[N@@H+](C)C[C@@H](C)O1 575526729 352541096 /nfs/dbraw/zinc/54/10/96/352541096.db2.gz YFIBFFFXUFOARW-UTLUCORTSA-N 2 2 182.267 0.056 10 30 ACEELP C#CC[C@H]([NH3+])[C@@H]1C[N@H+](C)C[C@@H](C)O1 575526729 352541099 /nfs/dbraw/zinc/54/10/99/352541099.db2.gz YFIBFFFXUFOARW-UTLUCORTSA-N 2 2 182.267 0.056 10 30 ACEELP C#CC[C@H]([NH3+])[C@@H]1C[N@@H+](C)C[C@H](C)O1 575526724 352541188 /nfs/dbraw/zinc/54/11/88/352541188.db2.gz YFIBFFFXUFOARW-GUBZILKMSA-N 2 2 182.267 0.056 10 30 ACEELP C#CC[C@H]([NH3+])[C@@H]1C[N@H+](C)C[C@H](C)O1 575526724 352541190 /nfs/dbraw/zinc/54/11/90/352541190.db2.gz YFIBFFFXUFOARW-GUBZILKMSA-N 2 2 182.267 0.056 10 30 ACEELP C[C@@]1(C#N)CC[N@@H+](C2CC([NH3+])C2)C1 575530115 352554397 /nfs/dbraw/zinc/55/43/97/352554397.db2.gz BFSLZRPDKQMJEQ-RTBKNWGFSA-N 2 2 179.267 0.712 10 30 ACEELP C[C@@]1(C#N)CC[N@H+](C2CC([NH3+])C2)C1 575530115 352554400 /nfs/dbraw/zinc/55/44/00/352554400.db2.gz BFSLZRPDKQMJEQ-RTBKNWGFSA-N 2 2 179.267 0.712 10 30 ACEELP C[C@]1(C#N)CC[N@@H+](C2CC([NH3+])C2)C1 575530117 352554702 /nfs/dbraw/zinc/55/47/02/352554702.db2.gz BFSLZRPDKQMJEQ-UDNWOFFPSA-N 2 2 179.267 0.712 10 30 ACEELP C[C@]1(C#N)CC[N@H+](C2CC([NH3+])C2)C1 575530117 352554706 /nfs/dbraw/zinc/55/47/06/352554706.db2.gz BFSLZRPDKQMJEQ-UDNWOFFPSA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@@H]1CC[N@@H+]([C@H]2CC[C@@H]([NH3+])C2)C1 575530265 352555123 /nfs/dbraw/zinc/55/51/23/352555123.db2.gz CVFKDOPFUIYMTB-AEJSXWLSSA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@@H]1CC[N@H+]([C@H]2CC[C@@H]([NH3+])C2)C1 575530265 352555124 /nfs/dbraw/zinc/55/51/24/352555124.db2.gz CVFKDOPFUIYMTB-AEJSXWLSSA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@@H]1CC[N@@H+]([C@@H]2CC[C@H]([NH3+])C2)C1 575530271 352555844 /nfs/dbraw/zinc/55/58/44/352555844.db2.gz CVFKDOPFUIYMTB-LPEHRKFASA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@@H]1CC[N@H+]([C@@H]2CC[C@H]([NH3+])C2)C1 575530271 352555845 /nfs/dbraw/zinc/55/58/45/352555845.db2.gz CVFKDOPFUIYMTB-LPEHRKFASA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@@H]1CC[N@@H+]([C@@H]2CC[C@@H]([NH3+])C2)C1 575530269 352555869 /nfs/dbraw/zinc/55/58/69/352555869.db2.gz CVFKDOPFUIYMTB-IVZWLZJFSA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@@H]1CC[N@H+]([C@@H]2CC[C@@H]([NH3+])C2)C1 575530269 352555870 /nfs/dbraw/zinc/55/58/70/352555870.db2.gz CVFKDOPFUIYMTB-IVZWLZJFSA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@@H]1CC[N@@H+]([C@H]2CC[C@H]([NH3+])C2)C1 575530267 352555877 /nfs/dbraw/zinc/55/58/77/352555877.db2.gz CVFKDOPFUIYMTB-GUBZILKMSA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@@H]1CC[N@H+]([C@H]2CC[C@H]([NH3+])C2)C1 575530267 352555878 /nfs/dbraw/zinc/55/58/78/352555878.db2.gz CVFKDOPFUIYMTB-GUBZILKMSA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@H]1CC[N@@H+](C2CC([NH3+])C2)C1 575530530 352556939 /nfs/dbraw/zinc/55/69/39/352556939.db2.gz FNDGMUJMNRWGTF-AFPNSQJFSA-N 2 2 165.240 0.322 10 30 ACEELP N#C[C@H]1CC[N@H+](C2CC([NH3+])C2)C1 575530530 352556941 /nfs/dbraw/zinc/55/69/41/352556941.db2.gz FNDGMUJMNRWGTF-AFPNSQJFSA-N 2 2 165.240 0.322 10 30 ACEELP N#C[C@@H]1CC[N@@H+](C2CC([NH3+])C2)C1 575530532 352557109 /nfs/dbraw/zinc/55/71/09/352557109.db2.gz FNDGMUJMNRWGTF-UEJVZZJDSA-N 2 2 165.240 0.322 10 30 ACEELP N#C[C@@H]1CC[N@H+](C2CC([NH3+])C2)C1 575530532 352557111 /nfs/dbraw/zinc/55/71/11/352557111.db2.gz FNDGMUJMNRWGTF-UEJVZZJDSA-N 2 2 165.240 0.322 10 30 ACEELP C[C@H]([NH3+])[C@H](C)[NH+]1CCC(C#N)CC1 575532175 352564732 /nfs/dbraw/zinc/56/47/32/352564732.db2.gz SYXUSEVBVDUWGM-IUCAKERBSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@@H]([NH3+])[C@@H](C)[NH+]1CCC(C#N)CC1 575532176 352564762 /nfs/dbraw/zinc/56/47/62/352564762.db2.gz SYXUSEVBVDUWGM-RKDXNWHRSA-N 2 2 181.283 0.958 10 30 ACEELP C[C@@H]([C@@H](C)[NH3+])[NH+]1CCC(C#N)CC1 575532172 352564804 /nfs/dbraw/zinc/56/48/04/352564804.db2.gz SYXUSEVBVDUWGM-BDAKNGLRSA-N 2 2 181.283 0.958 10 30 ACEELP N#C[C@@H]1CCC[N@@H+](C2CC([NH3+])C2)C1 575532215 352564818 /nfs/dbraw/zinc/56/48/18/352564818.db2.gz UGUBNGGJKFXEFE-IDKOKCKLSA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@@H]1CCC[N@H+](C2CC([NH3+])C2)C1 575532215 352564820 /nfs/dbraw/zinc/56/48/20/352564820.db2.gz UGUBNGGJKFXEFE-IDKOKCKLSA-N 2 2 179.267 0.712 10 30 ACEELP C[C@H]([NH3+])[C@@H](C)[NH+]1CCC(C#N)CC1 575532174 352564878 /nfs/dbraw/zinc/56/48/78/352564878.db2.gz SYXUSEVBVDUWGM-DTWKUNHWSA-N 2 2 181.283 0.958 10 30 ACEELP N#C[C@H]1CCC[N@@H+](C2CC([NH3+])C2)C1 575532218 352565339 /nfs/dbraw/zinc/56/53/39/352565339.db2.gz UGUBNGGJKFXEFE-XNWIYYODSA-N 2 2 179.267 0.712 10 30 ACEELP N#C[C@H]1CCC[N@H+](C2CC([NH3+])C2)C1 575532218 352565343 /nfs/dbraw/zinc/56/53/43/352565343.db2.gz UGUBNGGJKFXEFE-XNWIYYODSA-N 2 2 179.267 0.712 10 30 ACEELP C[C@H]([NH3+])C#Cc1c[nH+]cn1C 575532731 352567473 /nfs/dbraw/zinc/56/74/73/352567473.db2.gz AIQGJYSDHQDUGN-ZETCQYMHSA-N 2 2 149.197 0.119 10 30 ACEELP CC[C@](C)([NH3+])C#Cc1c[nH+]cn1C 575532732 352567589 /nfs/dbraw/zinc/56/75/89/352567589.db2.gz AKFGRVDXDIBFLS-JTQLQIEISA-N 2 2 177.251 0.899 10 30 ACEELP C[C@@H]([NH3+])C#Cc1c[nH+]cn1C 575532730 352567609 /nfs/dbraw/zinc/56/76/09/352567609.db2.gz AIQGJYSDHQDUGN-SSDOTTSWSA-N 2 2 149.197 0.119 10 30 ACEELP CC[C@@](C)([NH3+])C#Cc1c[nH+]cn1C 575532733 352567642 /nfs/dbraw/zinc/56/76/42/352567642.db2.gz AKFGRVDXDIBFLS-SNVBAGLBSA-N 2 2 177.251 0.899 10 30 ACEELP CC[NH2+]CC#Cc1c[nH+]cn1C 575533178 352569738 /nfs/dbraw/zinc/56/97/38/352569738.db2.gz GMMDHSHJEQMVOD-UHFFFAOYSA-N 2 2 163.224 0.381 10 30 ACEELP Cn1c[nH+]cc1C#CCCC[NH3+] 575533125 352569759 /nfs/dbraw/zinc/56/97/59/352569759.db2.gz DZTFMQOCNUMBOQ-UHFFFAOYSA-N 2 2 163.224 0.511 10 30 ACEELP C[NH2+]CCC#Cc1c[nH+]cn1C 575533967 352573059 /nfs/dbraw/zinc/57/30/59/352573059.db2.gz LOPFSBSJCZFJKL-UHFFFAOYSA-N 2 2 163.224 0.381 10 30 ACEELP Cn1c[nH+]cc1C#C[C@@H]1CC[NH2+]C1 575534412 352574709 /nfs/dbraw/zinc/57/47/09/352574709.db2.gz OLEMQEIBUXODNU-SECBINFHSA-N 2 2 175.235 0.381 10 30 ACEELP Cn1c[nH+]cc1C#C[C@H]1CC[NH2+]C1 575534417 352574809 /nfs/dbraw/zinc/57/48/09/352574809.db2.gz OLEMQEIBUXODNU-VIFPVBQESA-N 2 2 175.235 0.381 10 30 ACEELP Cn1c[nH+]cc1C#CCC[NH3+] 575535178 352578680 /nfs/dbraw/zinc/57/86/80/352578680.db2.gz WPZFLOSTNOKKFE-UHFFFAOYSA-N 2 2 149.197 0.120 10 30 ACEELP CCC[C@H]([NH3+])C#Cc1c[nH+]cn1C 575535438 352579049 /nfs/dbraw/zinc/57/90/49/352579049.db2.gz YYNZHKFDFWTYEH-VIFPVBQESA-N 2 2 177.251 0.899 10 30 ACEELP CCC[C@@H]([NH3+])C#Cc1c[nH+]cn1C 575535437 352579258 /nfs/dbraw/zinc/57/92/58/352579258.db2.gz YYNZHKFDFWTYEH-SECBINFHSA-N 2 2 177.251 0.899 10 30 ACEELP Cn1c[nH+]cc1C#CC(C)(C)[NH3+] 575535444 352580029 /nfs/dbraw/zinc/58/00/29/352580029.db2.gz ZESGWBKBVYLHIM-UHFFFAOYSA-N 2 2 163.224 0.509 10 30 ACEELP CC(C)[NH2+]CC#Cc1c[nH+]cn1C 575538189 352593428 /nfs/dbraw/zinc/59/34/28/352593428.db2.gz LFGJKZYVBMPIQL-UHFFFAOYSA-N 2 2 177.251 0.770 10 30 ACEELP C[C@H](C=O)[NH+]1C[C@@H]2C[NH+](C)C[C@H]2C1 575539689 352600633 /nfs/dbraw/zinc/60/06/33/352600633.db2.gz ZJONKIULKNVOAS-UTLUCORTSA-N 2 2 182.267 0.067 10 30 ACEELP C[C@H](C=O)[NH+]1C[C@H]2C[NH+](C)C[C@@H]2C1 575539688 352600815 /nfs/dbraw/zinc/60/08/15/352600815.db2.gz ZJONKIULKNVOAS-OPRDCNLKSA-N 2 2 182.267 0.067 10 30 ACEELP C[C@@H](C=O)[N@@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 575539687 352600931 /nfs/dbraw/zinc/60/09/31/352600931.db2.gz ZJONKIULKNVOAS-LPEHRKFASA-N 2 2 182.267 0.067 10 30 ACEELP C[C@@H](C=O)[N@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 575539687 352600933 /nfs/dbraw/zinc/60/09/33/352600933.db2.gz ZJONKIULKNVOAS-LPEHRKFASA-N 2 2 182.267 0.067 10 30 ACEELP C[C@@H](C=O)[NH+]1C[C@@H]2C[N@H+](C)C[C@@H]2C1 575539687 352600935 /nfs/dbraw/zinc/60/09/35/352600935.db2.gz ZJONKIULKNVOAS-LPEHRKFASA-N 2 2 182.267 0.067 10 30 ACEELP C[C@@H](C=O)[NH+]1C[C@@H]2C[N@@H+](C)C[C@@H]2C1 575539687 352600937 /nfs/dbraw/zinc/60/09/37/352600937.db2.gz ZJONKIULKNVOAS-LPEHRKFASA-N 2 2 182.267 0.067 10 30 ACEELP C[C@H](C=O)[N@@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 575539686 352600955 /nfs/dbraw/zinc/60/09/55/352600955.db2.gz ZJONKIULKNVOAS-BBBLOLIVSA-N 2 2 182.267 0.067 10 30 ACEELP C[C@H](C=O)[N@H+]1C[C@@H]2C[NH+](C)C[C@@H]2C1 575539686 352600957 /nfs/dbraw/zinc/60/09/57/352600957.db2.gz ZJONKIULKNVOAS-BBBLOLIVSA-N 2 2 182.267 0.067 10 30 ACEELP C[C@H](C=O)[NH+]1C[C@@H]2C[N@H+](C)C[C@@H]2C1 575539686 352600960 /nfs/dbraw/zinc/60/09/60/352600960.db2.gz ZJONKIULKNVOAS-BBBLOLIVSA-N 2 2 182.267 0.067 10 30 ACEELP C[C@H](C=O)[NH+]1C[C@@H]2C[N@@H+](C)C[C@@H]2C1 575539686 352600961 /nfs/dbraw/zinc/60/09/61/352600961.db2.gz ZJONKIULKNVOAS-BBBLOLIVSA-N 2 2 182.267 0.067 10 30 ACEELP C#CC[N@H+]1CCCCC[C@H]([NH3+])C1 575546978 352626939 /nfs/dbraw/zinc/62/69/39/352626939.db2.gz UPSAIYDNCZMKLF-JTQLQIEISA-N 2 2 166.268 0.823 10 30 ACEELP C#CC[N@@H+]1CCCCC[C@H]([NH3+])C1 575546978 352626942 /nfs/dbraw/zinc/62/69/42/352626942.db2.gz UPSAIYDNCZMKLF-JTQLQIEISA-N 2 2 166.268 0.823 10 30 ACEELP C#CC[N@H+]1CCCCC[C@@H]([NH3+])C1 575546979 352627234 /nfs/dbraw/zinc/62/72/34/352627234.db2.gz UPSAIYDNCZMKLF-SNVBAGLBSA-N 2 2 166.268 0.823 10 30 ACEELP C#CC[N@@H+]1CCCCC[C@@H]([NH3+])C1 575546979 352627236 /nfs/dbraw/zinc/62/72/36/352627236.db2.gz UPSAIYDNCZMKLF-SNVBAGLBSA-N 2 2 166.268 0.823 10 30 ACEELP C[C@@]1(C#N)CC[N@H+](CC2C[NH2+]C2)C1 575555643 352657041 /nfs/dbraw/zinc/65/70/41/352657041.db2.gz ADPSGHFJLNJLII-JTQLQIEISA-N 2 2 179.267 0.441 10 30 ACEELP C[C@@]1(C#N)CC[N@@H+](CC2C[NH2+]C2)C1 575555643 352657043 /nfs/dbraw/zinc/65/70/43/352657043.db2.gz ADPSGHFJLNJLII-JTQLQIEISA-N 2 2 179.267 0.441 10 30 ACEELP C[C@]1(C#N)CC[N@H+](CC2C[NH2+]C2)C1 575555644 352657047 /nfs/dbraw/zinc/65/70/47/352657047.db2.gz ADPSGHFJLNJLII-SNVBAGLBSA-N 2 2 179.267 0.441 10 30 ACEELP C[C@]1(C#N)CC[N@@H+](CC2C[NH2+]C2)C1 575555644 352657050 /nfs/dbraw/zinc/65/70/50/352657050.db2.gz ADPSGHFJLNJLII-SNVBAGLBSA-N 2 2 179.267 0.441 10 30 ACEELP CC1([NH3+])CC[NH+](CCC#N)CC1 575566229 352705749 /nfs/dbraw/zinc/70/57/49/352705749.db2.gz DJSBPRONYIODSK-UHFFFAOYSA-N 2 2 167.256 0.713 10 30 ACEELP N#CC1CC[NH+](CC2C[NH2+]C2)CC1 575557356 352663670 /nfs/dbraw/zinc/66/36/70/352663670.db2.gz NTCRQMOTIWCFQW-UHFFFAOYSA-N 2 2 179.267 0.441 10 30 ACEELP C#CC[NH2+]C1CC([NH+](C)C)C1 575560707 352677726 /nfs/dbraw/zinc/67/77/26/352677726.db2.gz LMCBGWQSNDHWRC-UHFFFAOYSA-N 2 2 152.241 0.302 10 30 ACEELP C[C@@H](C#N)C[NH+]1CCC(C)([NH3+])CC1 575568146 352715133 /nfs/dbraw/zinc/71/51/33/352715133.db2.gz MBXILXJGHKMSLB-VIFPVBQESA-N 2 2 181.283 0.959 10 30 ACEELP C[C@H](C#N)C[NH+]1CCC(C)([NH3+])CC1 575568143 352715137 /nfs/dbraw/zinc/71/51/37/352715137.db2.gz MBXILXJGHKMSLB-SECBINFHSA-N 2 2 181.283 0.959 10 30 ACEELP C#CC[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575588824 352819316 /nfs/dbraw/zinc/81/93/16/352819316.db2.gz JMPAOBHGLGAGLZ-JGVFFNPUSA-N 2 2 138.214 0.041 10 30 ACEELP C#CC[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575588824 352819323 /nfs/dbraw/zinc/81/93/23/352819323.db2.gz JMPAOBHGLGAGLZ-JGVFFNPUSA-N 2 2 138.214 0.041 10 30 ACEELP C#CC[N@H+]1C[C@H]([NH3+])C[C@H]1C 575588823 352819771 /nfs/dbraw/zinc/81/97/71/352819771.db2.gz JMPAOBHGLGAGLZ-HTQZYQBOSA-N 2 2 138.214 0.041 10 30 ACEELP C#CC[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575588823 352819772 /nfs/dbraw/zinc/81/97/72/352819772.db2.gz JMPAOBHGLGAGLZ-HTQZYQBOSA-N 2 2 138.214 0.041 10 30 ACEELP C#CC[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575588825 352819809 /nfs/dbraw/zinc/81/98/09/352819809.db2.gz JMPAOBHGLGAGLZ-SFYZADRCSA-N 2 2 138.214 0.041 10 30 ACEELP C#CC[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575588825 352819812 /nfs/dbraw/zinc/81/98/12/352819812.db2.gz JMPAOBHGLGAGLZ-SFYZADRCSA-N 2 2 138.214 0.041 10 30 ACEELP C#CC[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575588827 352819822 /nfs/dbraw/zinc/81/98/22/352819822.db2.gz JMPAOBHGLGAGLZ-YUMQZZPRSA-N 2 2 138.214 0.041 10 30 ACEELP C#CC[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575588827 352819826 /nfs/dbraw/zinc/81/98/26/352819826.db2.gz JMPAOBHGLGAGLZ-YUMQZZPRSA-N 2 2 138.214 0.041 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575588991 352820401 /nfs/dbraw/zinc/82/04/01/352820401.db2.gz LIYNKICUCPGAME-CIUDSAMLSA-N 2 2 152.241 0.430 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575588991 352820402 /nfs/dbraw/zinc/82/04/02/352820402.db2.gz LIYNKICUCPGAME-CIUDSAMLSA-N 2 2 152.241 0.430 10 30 ACEELP CC#CC[N@H+]1C[C@H]([NH3+])C[C@H]1C 575589571 352823029 /nfs/dbraw/zinc/82/30/29/352823029.db2.gz MCTIXTBMZGUHFH-RKDXNWHRSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575589482 352822919 /nfs/dbraw/zinc/82/29/19/352822919.db2.gz LIYNKICUCPGAME-XHNCKOQMSA-N 2 2 152.241 0.430 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575589482 352822921 /nfs/dbraw/zinc/82/29/21/352822921.db2.gz LIYNKICUCPGAME-XHNCKOQMSA-N 2 2 152.241 0.430 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575589480 352822931 /nfs/dbraw/zinc/82/29/31/352822931.db2.gz LIYNKICUCPGAME-DJLDLDEBSA-N 2 2 152.241 0.430 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@H]([NH3+])C[C@H]1C 575589480 352822934 /nfs/dbraw/zinc/82/29/34/352822934.db2.gz LIYNKICUCPGAME-DJLDLDEBSA-N 2 2 152.241 0.430 10 30 ACEELP C#C[C@H](C)[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575589484 352822992 /nfs/dbraw/zinc/82/29/92/352822992.db2.gz LIYNKICUCPGAME-YIZRAAEISA-N 2 2 152.241 0.430 10 30 ACEELP C#C[C@H](C)[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575589484 352822995 /nfs/dbraw/zinc/82/29/95/352822995.db2.gz LIYNKICUCPGAME-YIZRAAEISA-N 2 2 152.241 0.430 10 30 ACEELP CC#CC[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575589571 352823027 /nfs/dbraw/zinc/82/30/27/352823027.db2.gz MCTIXTBMZGUHFH-RKDXNWHRSA-N 2 2 152.241 0.431 10 30 ACEELP CC#CC[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575589567 352823085 /nfs/dbraw/zinc/82/30/85/352823085.db2.gz MCTIXTBMZGUHFH-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP CC#CC[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575589567 352823088 /nfs/dbraw/zinc/82/30/88/352823088.db2.gz MCTIXTBMZGUHFH-BDAKNGLRSA-N 2 2 152.241 0.431 10 30 ACEELP CC#CC[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575589569 352823116 /nfs/dbraw/zinc/82/31/16/352823116.db2.gz MCTIXTBMZGUHFH-DTWKUNHWSA-N 2 2 152.241 0.431 10 30 ACEELP CC#CC[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575589569 352823118 /nfs/dbraw/zinc/82/31/18/352823118.db2.gz MCTIXTBMZGUHFH-DTWKUNHWSA-N 2 2 152.241 0.431 10 30 ACEELP CC#CC[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575589570 352823164 /nfs/dbraw/zinc/82/31/64/352823164.db2.gz MCTIXTBMZGUHFH-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP CC#CC[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575589570 352823167 /nfs/dbraw/zinc/82/31/67/352823167.db2.gz MCTIXTBMZGUHFH-IUCAKERBSA-N 2 2 152.241 0.431 10 30 ACEELP C#C[C@H](CC)[N@@H+]1C[C@@H]([NH3+])C[C@@H]1C 575591799 352833688 /nfs/dbraw/zinc/83/36/88/352833688.db2.gz VJLYTSXRMQPBDH-LPEHRKFASA-N 2 2 166.268 0.820 10 30 ACEELP C#C[C@H](CC)[N@H+]1C[C@@H]([NH3+])C[C@@H]1C 575591799 352833692 /nfs/dbraw/zinc/83/36/92/352833692.db2.gz VJLYTSXRMQPBDH-LPEHRKFASA-N 2 2 166.268 0.820 10 30 ACEELP C#C[C@H](CC)[N@@H+]1C[C@H]([NH3+])C[C@@H]1C 575591794 352833794 /nfs/dbraw/zinc/83/37/94/352833794.db2.gz VJLYTSXRMQPBDH-IVZWLZJFSA-N 2 2 166.268 0.820 10 30 ACEELP C#C[C@H](CC)[N@H+]1C[C@H]([NH3+])C[C@@H]1C 575591794 352833796 /nfs/dbraw/zinc/83/37/96/352833796.db2.gz VJLYTSXRMQPBDH-IVZWLZJFSA-N 2 2 166.268 0.820 10 30 ACEELP C#C[C@H](CC)[N@@H+]1C[C@@H]([NH3+])C[C@H]1C 575591797 352833808 /nfs/dbraw/zinc/83/38/08/352833808.db2.gz VJLYTSXRMQPBDH-KXUCPTDWSA-N 2 2 166.268 0.820 10 30 ACEELP C#C[C@H](CC)[N@H+]1C[C@@H]([NH3+])C[C@H]1C 575591797 352833809 /nfs/dbraw/zinc/83/38/09/352833809.db2.gz VJLYTSXRMQPBDH-KXUCPTDWSA-N 2 2 166.268 0.820 10 30 ACEELP C#C[C@H](CC)[N@@H+]1C[C@H]([NH3+])C[C@H]1C 575591802 352833929 /nfs/dbraw/zinc/83/39/29/352833929.db2.gz VJLYTSXRMQPBDH-OPRDCNLKSA-N 2 2 166.268 0.820 10 30 ACEELP C#C[C@H](CC)[N@H+]1C[C@H]([NH3+])C[C@H]1C 575591802 352833931 /nfs/dbraw/zinc/83/39/31/352833931.db2.gz VJLYTSXRMQPBDH-OPRDCNLKSA-N 2 2 166.268 0.820 10 30 ACEELP Cn1c[nH+]cc1C#CCn1cc[nH+]c1 585145222 352911560 /nfs/dbraw/zinc/91/15/60/352911560.db2.gz IJSRVQNRLDCUFE-UHFFFAOYSA-N 2 2 186.218 0.668 10 30 ACEELP Nc1cc[nH+]c(C#CCn2cc[nH+]c2)c1 585145319 352911574 /nfs/dbraw/zinc/91/15/74/352911574.db2.gz MUWGWZQBLLFFGQ-UHFFFAOYSA-N 2 2 198.229 0.912 10 30 ACEELP C=C(C)COCC[NH2+][C@@H]1CC[NH2+]C1 168599015 375398927 /nfs/dbraw/zinc/39/89/27/375398927.db2.gz HPSDCRMYQWRBIO-SNVBAGLBSA-N 2 2 184.283 0.531 10 30 ACEELP C=C(C)COCC[NH2+][C@H]1CC[NH2+]C1 168599114 375399087 /nfs/dbraw/zinc/39/90/87/375399087.db2.gz HPSDCRMYQWRBIO-JTQLQIEISA-N 2 2 184.283 0.531 10 30 ACEELP C(#C[C@H]1CCC[NH2+]1)C[NH+]1CCOCC1 307671171 375475277 /nfs/dbraw/zinc/47/52/77/375475277.db2.gz WIWMWPOONFTOJT-LLVKDONJSA-N 2 2 194.278 0.074 10 30 ACEELP C(#C[C@@H]1CCC[NH2+]1)C[NH+]1CCOCC1 307671172 375475288 /nfs/dbraw/zinc/47/52/88/375475288.db2.gz WIWMWPOONFTOJT-NSHDSACASA-N 2 2 194.278 0.074 10 30 ACEELP CC#CC[N@H+](C)CCc1c[nH+]cn1C 656559477 409442556 /nfs/dbraw/zinc/44/25/56/409442556.db2.gz NRYUCGFDIMQBJH-UHFFFAOYSA-N 2 2 191.278 0.918 10 30 ACEELP CC#CC[N@@H+](C)CCc1c[nH+]cn1C 656559477 409442558 /nfs/dbraw/zinc/44/25/58/409442558.db2.gz NRYUCGFDIMQBJH-UHFFFAOYSA-N 2 2 191.278 0.918 10 30 ACEELP C=CC[N@@H+](C[C@H](C)[NH3+])C1CC1 131663531 409486378 /nfs/dbraw/zinc/48/63/78/409486378.db2.gz BZWNRRHZJFIIIM-QMMMGPOBSA-N 2 2 154.257 0.984 10 30 ACEELP C=CC[N@H+](C[C@H](C)[NH3+])C1CC1 131663531 409486384 /nfs/dbraw/zinc/48/63/84/409486384.db2.gz BZWNRRHZJFIIIM-QMMMGPOBSA-N 2 2 154.257 0.984 10 30 ACEELP C=CC[N@@H+](C[C@@H](C)[NH3+])C1CC1 131663760 409487071 /nfs/dbraw/zinc/48/70/71/409487071.db2.gz BZWNRRHZJFIIIM-MRVPVSSYSA-N 2 2 154.257 0.984 10 30 ACEELP C=CC[N@H+](C[C@@H](C)[NH3+])C1CC1 131663760 409487075 /nfs/dbraw/zinc/48/70/75/409487075.db2.gz BZWNRRHZJFIIIM-MRVPVSSYSA-N 2 2 154.257 0.984 10 30 ACEELP C=CC[N@H+](C)C[C@H]1C[NH2+]CCO1 133588065 409497447 /nfs/dbraw/zinc/49/74/47/409497447.db2.gz ORCOYMMPMOUGJJ-SECBINFHSA-N 2 2 170.256 0.093 10 30 ACEELP C=CC[N@@H+](C)C[C@H]1C[NH2+]CCO1 133588065 409497440 /nfs/dbraw/zinc/49/74/40/409497440.db2.gz ORCOYMMPMOUGJJ-SECBINFHSA-N 2 2 170.256 0.093 10 30 ACEELP C=CC[N@@H+](C)C[C@@H]1C[NH2+]CCO1 133587852 409498704 /nfs/dbraw/zinc/49/87/04/409498704.db2.gz ORCOYMMPMOUGJJ-VIFPVBQESA-N 2 2 170.256 0.093 10 30 ACEELP C=CC[N@H+](C)C[C@@H]1C[NH2+]CCO1 133587852 409498706 /nfs/dbraw/zinc/49/87/06/409498706.db2.gz ORCOYMMPMOUGJJ-VIFPVBQESA-N 2 2 170.256 0.093 10 30 ACEELP C=C(CC)C[NH2+][C@@H]1CC[NH2+]C1 307737898 409669058 /nfs/dbraw/zinc/66/90/58/409669058.db2.gz GEKXQJTZQOZEES-SECBINFHSA-N 2 2 154.257 0.904 10 30 ACEELP C=C(CC)C[NH2+][C@H]1CC[NH2+]C1 307737899 409669945 /nfs/dbraw/zinc/66/99/45/409669945.db2.gz GEKXQJTZQOZEES-VIFPVBQESA-N 2 2 154.257 0.904 10 30 ACEELP C=CC[N@@H+]1CC[C@@H](F)[C@H]([NH3+])C1 662321877 409717136 /nfs/dbraw/zinc/71/71/36/409717136.db2.gz KPNYNRWGJPSFRW-HTQZYQBOSA-N 2 2 158.220 0.544 10 30 ACEELP C=CC[N@H+]1CC[C@@H](F)[C@H]([NH3+])C1 662321877 409717141 /nfs/dbraw/zinc/71/71/41/409717141.db2.gz KPNYNRWGJPSFRW-HTQZYQBOSA-N 2 2 158.220 0.544 10 30 ACEELP C=CC[N@H+](C1CC1)[C@H]1CC[NH2+]C1 388226700 409949146 /nfs/dbraw/zinc/94/91/46/409949146.db2.gz KOUHGXLVLTUKJL-JTQLQIEISA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@@H+](C1CC1)[C@H]1CC[NH2+]C1 388226700 409949150 /nfs/dbraw/zinc/94/91/50/409949150.db2.gz KOUHGXLVLTUKJL-JTQLQIEISA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@H+](C1CC1)[C@@H]1CC[NH2+]C1 388226701 409950060 /nfs/dbraw/zinc/95/00/60/409950060.db2.gz KOUHGXLVLTUKJL-SNVBAGLBSA-N 2 2 166.268 0.999 10 30 ACEELP C=CC[N@@H+](C1CC1)[C@@H]1CC[NH2+]C1 388226701 409950063 /nfs/dbraw/zinc/95/00/63/409950063.db2.gz KOUHGXLVLTUKJL-SNVBAGLBSA-N 2 2 166.268 0.999 10 30 ACEELP C[NH2+][C@H](C)C#C[NH+]1CCCC1 142174645 573183631 /nfs/dbraw/zinc/18/36/31/573183631.db2.gz NIIMLZHAVYSNID-SECBINFHSA-N 2 2 152.241 0.651 10 30 ACEELP C[NH+](C)CC[NH2+]CCCS 258594305 573224734 /nfs/dbraw/zinc/22/47/34/573224734.db2.gz GSRWQXPHFVOLLZ-UHFFFAOYSA-N 2 2 162.302 0.458 10 30 ACEELP C=CC[NH+]1CCC([NH2+]C2COC2)CC1 308520605 573224986 /nfs/dbraw/zinc/22/49/86/573224986.db2.gz OPBRUKZNMLYYFA-UHFFFAOYSA-N 2 2 196.294 0.625 10 30 ACEELP N#C[C@H](CC[NH3+])c1c[nH+]c[nH]1 259604395 573247478 /nfs/dbraw/zinc/24/74/78/573247478.db2.gz DENIWPCJSLJGDS-LURJTMIESA-N 2 2 150.185 0.366 10 30 ACEELP C=CC[NH+]1CCC(CO)([NH2+]C)CC1 259418476 573324500 /nfs/dbraw/zinc/32/45/00/573324500.db2.gz STZPLINLKAWLGX-UHFFFAOYSA-N 2 2 184.283 0.219 10 30 ACEELP N#CCCCC[N@H+]1CC[C@@H]([NH3+])C1 50243770 573338055 /nfs/dbraw/zinc/33/80/55/573338055.db2.gz YJELNWOECGDAOE-SECBINFHSA-N 2 2 167.256 0.713 10 30 ACEELP N#CCCCC[N@@H+]1CC[C@@H]([NH3+])C1 50243770 573338061 /nfs/dbraw/zinc/33/80/61/573338061.db2.gz YJELNWOECGDAOE-SECBINFHSA-N 2 2 167.256 0.713 10 30 ACEELP C[C@H](C#N)OCC[NH2+][C@]1(C)CC[NH2+]C1 308557841 573347936 /nfs/dbraw/zinc/34/79/36/573347936.db2.gz UFVZJFIHMKFNQZ-NXEZZACHSA-N 2 2 197.282 0.257 10 30 ACEELP C#CC[NH2+]CC[NH2+]C[C@H](C)C1CC1 133190672 573386384 /nfs/dbraw/zinc/38/63/84/573386384.db2.gz QGOKQTCTSNFEFN-JTQLQIEISA-N 2 2 180.295 0.845 10 30 ACEELP C#C[C@H](C)[N@@H+]1CC[C@H]2C[NH2+]C[C@@H]21 686253882 573412931 /nfs/dbraw/zinc/41/29/31/573412931.db2.gz QBKDKVMZMFNLMB-GUBZILKMSA-N 2 2 164.252 0.302 10 30 ACEELP C#C[C@H](C)[N@H+]1CC[C@H]2C[NH2+]C[C@@H]21 686253882 573412938 /nfs/dbraw/zinc/41/29/38/573412938.db2.gz QBKDKVMZMFNLMB-GUBZILKMSA-N 2 2 164.252 0.302 10 30 ACEELP C[N@H+](CCC#N)[C@H]1CC[C@H]([NH3+])C1 86409937 573416443 /nfs/dbraw/zinc/41/64/43/573416443.db2.gz ZNPPACOTQYDUOE-IUCAKERBSA-N 2 2 167.256 0.712 10 30 ACEELP C[N@@H+](CCC#N)[C@H]1CC[C@H]([NH3+])C1 86409937 573416449 /nfs/dbraw/zinc/41/64/49/573416449.db2.gz ZNPPACOTQYDUOE-IUCAKERBSA-N 2 2 167.256 0.712 10 30 ACEELP C[NH2+][C@H](S)[C@H]1CCC[N@H+](C)C1 259443869 573420498 /nfs/dbraw/zinc/42/04/98/573420498.db2.gz OPJVBZUKDBRTLM-JGVFFNPUSA-N 2 2 174.313 0.804 10 30 ACEELP C[NH2+][C@H](S)[C@H]1CCC[N@@H+](C)C1 259443869 573420503 /nfs/dbraw/zinc/42/05/03/573420503.db2.gz OPJVBZUKDBRTLM-JGVFFNPUSA-N 2 2 174.313 0.804 10 30 ACEELP C=CCCC[C@H](C)[NH2+][C@@H]1C[NH2+]C[C@H]1O 393520301 573446486 /nfs/dbraw/zinc/44/64/86/573446486.db2.gz OOWRAVPYMFSIJZ-HBNTYKKESA-N 2 2 198.310 0.654 10 30 ACEELP C=CCCC[N@@H+]1CCO[C@@H](C[NH2+]C)C1 126294553 573479851 /nfs/dbraw/zinc/47/98/51/573479851.db2.gz XKRDOBIAPZURDY-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP C=CCCC[N@H+]1CCO[C@@H](C[NH2+]C)C1 126294553 573479856 /nfs/dbraw/zinc/47/98/56/573479856.db2.gz XKRDOBIAPZURDY-NSHDSACASA-N 2 2 198.310 0.873 10 30 ACEELP CC[C@H](CC#N)[NH2+][C@H](C)C1C[NH2+]C1 686245295 573490749 /nfs/dbraw/zinc/49/07/49/573490749.db2.gz RSRQVCHIKQOASH-PSASIEDQSA-N 2 2 181.283 0.876 10 30 ACEELP C[N@@H+]1CCC[C@@H]([NH2+]CCC#N)CC1 83417948 573491419 /nfs/dbraw/zinc/49/14/19/573491419.db2.gz PKBIZCJCHKYAQS-SNVBAGLBSA-N 2 2 181.283 0.974 10 30 ACEELP C[N@H+]1CCC[C@@H]([NH2+]CCC#N)CC1 83417948 573491423 /nfs/dbraw/zinc/49/14/23/573491423.db2.gz PKBIZCJCHKYAQS-SNVBAGLBSA-N 2 2 181.283 0.974 10 30 ACEELP CC[N@@H+](CC#CC[NH3+])CCC[NH+](C)C 717457136 573500126 /nfs/dbraw/zinc/50/01/26/573500126.db2.gz OFYBHONXAIBVLL-UHFFFAOYSA-N 3 2 197.326 0.222 10 30 ACEELP CC[N@H+](CC#CC[NH3+])CCC[NH+](C)C 717457136 573500134 /nfs/dbraw/zinc/50/01/34/573500134.db2.gz OFYBHONXAIBVLL-UHFFFAOYSA-N 3 2 197.326 0.222 10 30 ACEELP C[N@@H+]1CCC[C@H]([C@@H]([NH3+])CC#N)C1 259109808 573500200 /nfs/dbraw/zinc/50/02/00/573500200.db2.gz QWONYVMUNBCFBR-IUCAKERBSA-N 2 2 167.256 0.569 10 30 ACEELP C[N@H+]1CCC[C@H]([C@@H]([NH3+])CC#N)C1 259109808 573500203 /nfs/dbraw/zinc/50/02/03/573500203.db2.gz QWONYVMUNBCFBR-IUCAKERBSA-N 2 2 167.256 0.569 10 30 ACEELP C=C[C@@H](C)[NH2+][C@H]1CC[N@@H+](CCOC)C1 308607584 573500650 /nfs/dbraw/zinc/50/06/50/573500650.db2.gz PVROWSGOQJCDPV-MNOVXSKESA-N 2 2 198.310 0.871 10 30 ACEELP C=C[C@@H](C)[NH2+][C@H]1CC[N@H+](CCOC)C1 308607584 573500654 /nfs/dbraw/zinc/50/06/54/573500654.db2.gz PVROWSGOQJCDPV-MNOVXSKESA-N 2 2 198.310 0.871 10 30 ACEELP C#CC[N@H+](CC1CC1)CC1([NH3+])CC1 130265763 573501118 /nfs/dbraw/zinc/50/11/18/573501118.db2.gz QJFJYKIYEOKDOO-UHFFFAOYSA-N 2 2 178.279 0.823 10 30 ACEELP C#CC[N@@H+](CC1CC1)CC1([NH3+])CC1 130265763 573501131 /nfs/dbraw/zinc/50/11/31/573501131.db2.gz QJFJYKIYEOKDOO-UHFFFAOYSA-N 2 2 178.279 0.823 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258945205 573794820 /nfs/dbraw/zinc/79/48/20/573794820.db2.gz QFOLBKZEBLFICU-JTQLQIEISA-N 2 2 193.294 0.831 10 30 ACEELP Cc1ccc(C#N)cc1[C@H]([NH3+])C[NH3+] 72200091 573795503 /nfs/dbraw/zinc/79/55/03/573795503.db2.gz NAOUTJGEGIWILJ-SNVBAGLBSA-N 2 2 175.235 0.825 10 30 ACEELP CC(C)[C@@H]1C[C@H]([NH3+])[C@@H](C#N)C[N@@H+]1C 259622220 573808070 /nfs/dbraw/zinc/80/80/70/573808070.db2.gz GVCIHVMZNHCPDS-GUBZILKMSA-N 2 2 181.283 0.814 10 30 ACEELP CC(C)[C@@H]1C[C@H]([NH3+])[C@@H](C#N)C[N@H+]1C 259622220 573808077 /nfs/dbraw/zinc/80/80/77/573808077.db2.gz GVCIHVMZNHCPDS-GUBZILKMSA-N 2 2 181.283 0.814 10 30 ACEELP CC(C)[C@@H]1C[C@@H]([NH3+])[C@H](C#N)C[N@@H+]1C 259622194 573810475 /nfs/dbraw/zinc/81/04/75/573810475.db2.gz GVCIHVMZNHCPDS-BBBLOLIVSA-N 2 2 181.283 0.814 10 30 ACEELP CC(C)[C@@H]1C[C@@H]([NH3+])[C@H](C#N)C[N@H+]1C 259622194 573810485 /nfs/dbraw/zinc/81/04/85/573810485.db2.gz GVCIHVMZNHCPDS-BBBLOLIVSA-N 2 2 181.283 0.814 10 30 ACEELP C[N@@H+]1CC[C@H]([C@H]([NH3+])S)C1 259573353 573831661 /nfs/dbraw/zinc/83/16/61/573831661.db2.gz VTGRZPHUMUYNEZ-NTSWFWBYSA-N 2 2 146.259 0.153 10 30 ACEELP C[N@H+]1CC[C@H]([C@H]([NH3+])S)C1 259573353 573831665 /nfs/dbraw/zinc/83/16/65/573831665.db2.gz VTGRZPHUMUYNEZ-NTSWFWBYSA-N 2 2 146.259 0.153 10 30 ACEELP CC[C@H]1C[N@H+](CCC#N)CC[C@@H]1[NH3+] 122838561 573832031 /nfs/dbraw/zinc/83/20/31/573832031.db2.gz HUBVVVINWGHTKU-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP CC[C@H]1C[N@@H+](CCC#N)CC[C@@H]1[NH3+] 122838561 573832035 /nfs/dbraw/zinc/83/20/35/573832035.db2.gz HUBVVVINWGHTKU-UWVGGRQHSA-N 2 2 181.283 0.959 10 30 ACEELP C=CC[N@@H+](C)C[C@@H]([NH3+])CCOC 131417969 573835327 /nfs/dbraw/zinc/83/53/27/573835327.db2.gz MAHNYTZCDANUIC-VIFPVBQESA-N 2 2 172.272 0.468 10 30 ACEELP C=CC[N@H+](C)C[C@@H]([NH3+])CCOC 131417969 573835332 /nfs/dbraw/zinc/83/53/32/573835332.db2.gz MAHNYTZCDANUIC-VIFPVBQESA-N 2 2 172.272 0.468 10 30 ACEELP CC(=O)ONC(=[NH2+])CCn1cc[nH+]c1 308457096 573858879 /nfs/dbraw/zinc/85/88/79/573858879.db2.gz DMEADQFZXZIVQD-UHFFFAOYSA-N 2 2 196.210 0.109 10 30 ACEELP C=C[C@@H](C)[N@@H+](C)CC[NH2+]C 69802557 573861716 /nfs/dbraw/zinc/86/17/16/573861716.db2.gz PHOIZGHSQZXTPA-MRVPVSSYSA-N 2 2 142.246 0.712 10 30 ACEELP C=C[C@@H](C)[N@H+](C)CC[NH2+]C 69802557 573861722 /nfs/dbraw/zinc/86/17/22/573861722.db2.gz PHOIZGHSQZXTPA-MRVPVSSYSA-N 2 2 142.246 0.712 10 30 ACEELP C#CCC[N@@H+](C)CC[NH2+]C 69802098 573865289 /nfs/dbraw/zinc/86/52/89/573865289.db2.gz CBODMLGFKWLFKQ-UHFFFAOYSA-N 2 2 140.230 0.161 10 30 ACEELP C#CCC[N@H+](C)CC[NH2+]C 69802098 573865295 /nfs/dbraw/zinc/86/52/95/573865295.db2.gz CBODMLGFKWLFKQ-UHFFFAOYSA-N 2 2 140.230 0.161 10 30 ACEELP C=CC[N@@H+](CC)C[C@]1([NH3+])CCOC1 131498620 573866220 /nfs/dbraw/zinc/86/62/20/573866220.db2.gz INZOULXWTBDQHM-SNVBAGLBSA-N 2 2 184.283 0.612 10 30 ACEELP C=CC[N@H+](CC)C[C@]1([NH3+])CCOC1 131498620 573866225 /nfs/dbraw/zinc/86/62/25/573866225.db2.gz INZOULXWTBDQHM-SNVBAGLBSA-N 2 2 184.283 0.612 10 30 ACEELP C=CC[N@H+](C)CC[C@H]1COCC[NH2+]1 131454573 573876282 /nfs/dbraw/zinc/87/62/82/573876282.db2.gz WOMYYNVMHHFQFI-JTQLQIEISA-N 2 2 184.283 0.483 10 30 ACEELP C=CC[N@@H+](C)CC[C@H]1COCC[NH2+]1 131454573 573876285 /nfs/dbraw/zinc/87/62/85/573876285.db2.gz WOMYYNVMHHFQFI-JTQLQIEISA-N 2 2 184.283 0.483 10 30 ACEELP C=CC[N@@H+](C)C[C@H]([NH3+])CCCOC 131462970 573878199 /nfs/dbraw/zinc/87/81/99/573878199.db2.gz GNYFKUWEWDVGTB-SNVBAGLBSA-N 2 2 186.299 0.858 10 30 ACEELP C=CC[N@H+](C)C[C@H]([NH3+])CCCOC 131462970 573878203 /nfs/dbraw/zinc/87/82/03/573878203.db2.gz GNYFKUWEWDVGTB-SNVBAGLBSA-N 2 2 186.299 0.858 10 30 ACEELP C=CC[N@@H+](CC)C[C@H]([NH3+])CCOC 131482807 573884275 /nfs/dbraw/zinc/88/42/75/573884275.db2.gz SDLGXZJOHHCYGS-SNVBAGLBSA-N 2 2 186.299 0.858 10 30 ACEELP C=CC[N@H+](CC)C[C@H]([NH3+])CCOC 131482807 573884279 /nfs/dbraw/zinc/88/42/79/573884279.db2.gz SDLGXZJOHHCYGS-SNVBAGLBSA-N 2 2 186.299 0.858 10 30 ACEELP C[N@H+](CCC/C(N)=[NH+]/O)C1CCC1 127461762 573903423 /nfs/dbraw/zinc/90/34/23/573903423.db2.gz GZKVXPAKCJDCME-UHFFFAOYSA-N 2 2 185.271 0.997 10 30 ACEELP C[N@@H+](CCC/C(N)=[NH+]/O)C1CCC1 127461762 573903427 /nfs/dbraw/zinc/90/34/27/573903427.db2.gz GZKVXPAKCJDCME-UHFFFAOYSA-N 2 2 185.271 0.997 10 30 ACEELP C=CC[N@@H+](CCC)C[C@H]1C[NH2+]CCO1 131543778 573903380 /nfs/dbraw/zinc/90/33/80/573903380.db2.gz ULDJECXGRQFBQD-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=CC[N@H+](CCC)C[C@H]1C[NH2+]CCO1 131543778 573903400 /nfs/dbraw/zinc/90/34/00/573903400.db2.gz ULDJECXGRQFBQD-LLVKDONJSA-N 2 2 198.310 0.873 10 30 ACEELP C=CC[N@@H+](C[C@]1([NH3+])CCOC1)C1CC1 131654460 573913688 /nfs/dbraw/zinc/91/36/88/573913688.db2.gz HKFOAHOTXPELBL-LLVKDONJSA-N 2 2 196.294 0.755 10 30 ACEELP C=CC[N@H+](C[C@]1([NH3+])CCOC1)C1CC1 131654460 573913692 /nfs/dbraw/zinc/91/36/92/573913692.db2.gz HKFOAHOTXPELBL-LLVKDONJSA-N 2 2 196.294 0.755 10 30 ACEELP C[N@@H+]1CCC[C@H](C[NH2+]CCC#N)C1 44536990 573914162 /nfs/dbraw/zinc/91/41/62/573914162.db2.gz HIIJVYLOILAZFL-SNVBAGLBSA-N 2 2 181.283 0.831 10 30 ACEELP C[N@H+]1CCC[C@H](C[NH2+]CCC#N)C1 44536990 573914168 /nfs/dbraw/zinc/91/41/68/573914168.db2.gz HIIJVYLOILAZFL-SNVBAGLBSA-N 2 2 181.283 0.831 10 30 ACEELP C=CC[N@@H+](CC[NH2+]CCOC)C1CC1 131656103 573915546 /nfs/dbraw/zinc/91/55/46/573915546.db2.gz AAPPTWZVISCHHG-UHFFFAOYSA-N 2 2 198.310 0.873 10 30 ACEELP C=CC[N@H+](CC[NH2+]CCOC)C1CC1 131656103 573915551 /nfs/dbraw/zinc/91/55/51/573915551.db2.gz AAPPTWZVISCHHG-UHFFFAOYSA-N 2 2 198.310 0.873 10 30 ACEELP C#CC[NH2+][C@@]1(C[NH3+])CCS[C@@H]1C 235669111 573941377 /nfs/dbraw/zinc/94/13/77/573941377.db2.gz WXWSWONJXIYFJV-RKDXNWHRSA-N 2 2 184.308 0.432 10 30 ACEELP CCc1[nH+]ccn1CCC/C(N)=[NH+]\O 42419873 573946119 /nfs/dbraw/zinc/94/61/19/573946119.db2.gz WWTSBIVBBKXTFV-UHFFFAOYSA-N 2 2 196.254 0.972 10 30 ACEELP C[C@H](C#N)C[NH2+]C[C@H](C)[NH+](C)C 45107517 573952137 /nfs/dbraw/zinc/95/21/37/573952137.db2.gz WURXIBZAIGAQAG-BDAKNGLRSA-N 2 2 169.272 0.686 10 30 ACEELP C[C@H](C[NH2+]CCCC#N)[NH+](C)C 45107771 573952266 /nfs/dbraw/zinc/95/22/66/573952266.db2.gz JMIWNPRSFUWUNX-SECBINFHSA-N 2 2 169.272 0.830 10 30 ACEELP N#Cc1ccccc1NC[C@H]([NH3+])C[NH3+] 259029087 573966113 /nfs/dbraw/zinc/96/61/13/573966113.db2.gz STVBBZPLKWKVLI-SECBINFHSA-N 2 2 190.250 0.256 10 30 ACEELP Cc1[nH+]c(C)n(C)c1C[C@@H](C#N)C[NH3+] 259590786 573991049 /nfs/dbraw/zinc/99/10/49/573991049.db2.gz FOQJRPDJAOKSBN-SECBINFHSA-N 2 2 192.266 0.678 10 30 ACEELP Cc1[nH+]c(C)n(C)c1C[C@H](C#N)C[NH3+] 259590792 573991071 /nfs/dbraw/zinc/99/10/71/573991071.db2.gz FOQJRPDJAOKSBN-VIFPVBQESA-N 2 2 192.266 0.678 10 30 ACEELP N#C[C@@H]1CCC[C@H]1[NH2+]C1CC([NH3+])C1 87651909 573995572 /nfs/dbraw/zinc/99/55/72/573995572.db2.gz CTRVJKNCHKXKON-AUXWQGHOSA-N 2 2 179.267 0.758 10 30 ACEELP CC[N@H+](CCC#N)C1CC([NH3+])C1 87653386 574001247 /nfs/dbraw/zinc/00/12/47/574001247.db2.gz XSSPTLMRLSGZIV-UHFFFAOYSA-N 2 2 167.256 0.712 10 30 ACEELP CC[N@@H+](CCC#N)C1CC([NH3+])C1 87653386 574001250 /nfs/dbraw/zinc/00/12/50/574001250.db2.gz XSSPTLMRLSGZIV-UHFFFAOYSA-N 2 2 167.256 0.712 10 30 ACEELP C#CC[C@H](COC)[NH2+][C@H]1CCC[NH2+]C1 716912857 574001460 /nfs/dbraw/zinc/00/14/60/574001460.db2.gz FMZOKFMGCSJWCZ-WDEREUQCSA-N 2 2 196.294 0.366 10 30 ACEELP C[C@H](CC#N)[N@H+](C)C1CC([NH3+])C1 87653537 574001529 /nfs/dbraw/zinc/00/15/29/574001529.db2.gz DIHQTHIFBUVXFX-AFPNSQJFSA-N 2 2 167.256 0.710 10 30 ACEELP C[C@H](CC#N)[N@@H+](C)C1CC([NH3+])C1 87653537 574001533 /nfs/dbraw/zinc/00/15/33/574001533.db2.gz DIHQTHIFBUVXFX-AFPNSQJFSA-N 2 2 167.256 0.710 10 30 ACEELP N#CC[C@@H]([NH3+])c1cc(N)[nH+]c(N)c1 104508530 574020489 /nfs/dbraw/zinc/02/04/89/574020489.db2.gz WECIHTDWNWPGCQ-ZCFIWIBFSA-N 2 2 177.211 0.159 10 30 ACEELP C[C@H]([NH3+])[C@H]([NH3+])c1cccc(C#N)c1 306989379 574039317 /nfs/dbraw/zinc/03/93/17/574039317.db2.gz HFIUQJFOXFLUOO-XVKPBYJWSA-N 2 2 175.235 0.905 10 30 ACEELP C[C@@H]([NH3+])[C@@H]([NH3+])c1cccc(C#N)c1 306989373 574039415 /nfs/dbraw/zinc/03/94/15/574039415.db2.gz HFIUQJFOXFLUOO-GMSGAONNSA-N 2 2 175.235 0.905 10 30 ACEELP [NH3+]CC[NH+](CCS)CCS 113031281 574044436 /nfs/dbraw/zinc/04/44/36/574044436.db2.gz CHCGMDPLAVRZJI-UHFFFAOYSA-N 2 2 180.342 0.107 10 30 ACEELP C=CC[C@H](CO)[NH2+][C@@H]1C[N@@H+](C)C[C@@H]1C 389339658 538440969 /nfs/dbraw/zinc/44/09/69/538440969.db2.gz XTQYAKKSDQILCS-HBNTYKKESA-N 2 2 198.310 0.463 10 30 ACEELP C=CC[C@H](CO)[NH2+][C@@H]1C[N@H+](C)C[C@@H]1C 389339658 538440970 /nfs/dbraw/zinc/44/09/70/538440970.db2.gz XTQYAKKSDQILCS-HBNTYKKESA-N 2 2 198.310 0.463 10 30 ACEELP C=CC[C@@H](C)N1CC[NH2+]CC[NH2+]CC1 923460810 630899189 /nfs/dbraw/zinc/89/91/89/630899189.db2.gz RLUUAXBJUCDPQE-LLVKDONJSA-N 2 2 197.326 0.446 10 30 ACEELP C=CCCCN1CC[NH2+]CC[NH2+]CC1 923461719 630901046 /nfs/dbraw/zinc/90/10/46/630901046.db2.gz SXURIWBRXOMRMR-UHFFFAOYSA-N 2 2 197.326 0.447 10 30 ACEELP C=CC[C@H](C)N1CC[NH2+]CC[NH2+]CC1 923460811 630901087 /nfs/dbraw/zinc/90/10/87/630901087.db2.gz RLUUAXBJUCDPQE-NSHDSACASA-N 2 2 197.326 0.446 10 30 ACEELP C#CC[NH+](C)CC#CC[N@H+](C)CC#C 792879177 630924956 /nfs/dbraw/zinc/92/49/56/630924956.db2.gz FBCBKZXHIPUYSO-UHFFFAOYSA-N 2 2 188.274 0.120 10 30 ACEELP C#CC[NH+](C)CC#CC[N@@H+](C)CC#C 792879177 630924958 /nfs/dbraw/zinc/92/49/58/630924958.db2.gz FBCBKZXHIPUYSO-UHFFFAOYSA-N 2 2 188.274 0.120 10 30 ACEELP