smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)c1c[nH+]cc(N)c1C 675070090 537780985 /nfs/dbraw/zinc/78/09/85/537780985.db2.gz PJNRIQLPMGNYEV-UHFFFAOYSA-N 1 2 148.209 2.005 10 30 AEEELO Cc1cccn2cc(CS)[nH+]c12 725244447 537890999 /nfs/dbraw/zinc/89/09/99/537890999.db2.gz PXVNIFQZXCQUBT-UHFFFAOYSA-N 1 2 178.260 2.073 10 30 AEEELO CC#CC[NH2+][C@@H](C)c1csc(C)n1 161998022 538067987 /nfs/dbraw/zinc/06/79/87/538067987.db2.gz HGQXKCQSDTUGTF-QMMMGPOBSA-N 1 2 194.303 2.125 10 30 AEEELO CC#CC[NH2+][C@H](C)c1csc(C)n1 161998140 538071053 /nfs/dbraw/zinc/07/10/53/538071053.db2.gz HGQXKCQSDTUGTF-MRVPVSSYSA-N 1 2 194.303 2.125 10 30 AEEELO C=CCCCNc1cccc[nH+]1 388403514 538431801 /nfs/dbraw/zinc/43/18/01/538431801.db2.gz QFCSEMGKUGJALO-UHFFFAOYSA-N 1 2 162.236 2.460 10 30 AEEELO C=CC[NH+](CC=C)Cc1cncs1 388591386 538434230 /nfs/dbraw/zinc/43/42/30/538434230.db2.gz ASGRZYFENYOWRK-UHFFFAOYSA-N 1 2 194.303 2.317 10 30 AEEELO C=C(C)CNc1[nH+]cccc1OC 167632113 757016504 /nfs/dbraw/zinc/01/65/04/757016504.db2.gz GNMMDSFDVKFMGU-UHFFFAOYSA-N 1 2 178.235 2.078 10 30 AEEELO C=C(C)CNc1[nH+]cccc1OCC 167629300 757016737 /nfs/dbraw/zinc/01/67/37/757016737.db2.gz YOHHHAPXPAXNGA-UHFFFAOYSA-N 1 2 192.262 2.468 10 30 AEEELO N#CC1CCC(Cn2cc[nH+]c2)CC1 259742837 757042091 /nfs/dbraw/zinc/04/20/91/757042091.db2.gz QEYLAIRVKCGKNF-UHFFFAOYSA-N 1 2 189.262 2.213 10 30 AEEELO CCCCC[N@@H+]1CCC[C@H]1C#N 70662279 571727160 /nfs/dbraw/zinc/72/71/60/571727160.db2.gz FZWMSHVZIDRFQD-JTQLQIEISA-N 1 2 166.268 2.165 10 30 AEEELO CCCCC[N@H+]1CCC[C@H]1C#N 70662279 571727161 /nfs/dbraw/zinc/72/71/61/571727161.db2.gz FZWMSHVZIDRFQD-JTQLQIEISA-N 1 2 166.268 2.165 10 30 AEEELO N#CCCCC[N@@H+]1CCCC[C@@H]1C#N 70662698 571727304 /nfs/dbraw/zinc/72/73/04/571727304.db2.gz UNBAURHDNVTOJH-LLVKDONJSA-N 1 2 191.278 2.058 10 30 AEEELO N#CCCCC[N@H+]1CCCC[C@@H]1C#N 70662698 571727307 /nfs/dbraw/zinc/72/73/07/571727307.db2.gz UNBAURHDNVTOJH-LLVKDONJSA-N 1 2 191.278 2.058 10 30 AEEELO CC[C@H](C#N)[NH2+]C[C@H](C)C(C)C 81055745 571971632 /nfs/dbraw/zinc/97/16/32/571971632.db2.gz GVQUMRVOFWUDRO-VHSXEESVSA-N 1 2 168.284 2.170 10 30 AEEELO CC[C@H](C#N)[N@H+](C)CC1CCCC1 82492384 572043700 /nfs/dbraw/zinc/04/37/00/572043700.db2.gz OORHSUFXYLMGLU-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C#N)[N@@H+](C)CC1CCCC1 82492384 572043702 /nfs/dbraw/zinc/04/37/02/572043702.db2.gz OORHSUFXYLMGLU-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO C=CC[C@H](C)Nc1ccc(OC)c[nH+]1 234873152 571981198 /nfs/dbraw/zinc/98/11/98/571981198.db2.gz CLUWUPUWADJFJE-VIFPVBQESA-N 1 2 192.262 2.467 10 30 AEEELO Cc1ccc([C@@H](C#N)C[NH+](C)C)cc1 41204296 571981235 /nfs/dbraw/zinc/98/12/35/571981235.db2.gz GNOGPSAEFWYKBD-LBPRGKRZSA-N 1 2 188.274 2.164 10 30 AEEELO C[C@]([NH3+])(C#N)Cc1cccc(Cl)c1 41206914 571982604 /nfs/dbraw/zinc/98/26/04/571982604.db2.gz RCNDFBBXJREZJJ-SNVBAGLBSA-N 1 2 194.665 2.123 10 30 AEEELO C#CCC[C@@H]([NH2+]N)[C@H](C)CCCC 300849135 571985751 /nfs/dbraw/zinc/98/57/51/571985751.db2.gz AVYCLZMZNNPFFP-GHMZBOCLSA-N 1 2 182.311 2.058 10 30 AEEELO CC(C)(C)[NH2+][C@]1(C#N)CC1(C)C 139950166 571990332 /nfs/dbraw/zinc/99/03/32/571990332.db2.gz WJIWNGPJGNWQCG-JTQLQIEISA-N 1 2 166.268 2.067 10 30 AEEELO CCC[NH2+][C@H](C#N)[C@@H]1CC=CCC1 36336230 572060162 /nfs/dbraw/zinc/06/01/62/572060162.db2.gz SHLIJAPWSRKOHH-GHMZBOCLSA-N 1 2 178.279 2.234 10 30 AEEELO C[N@H+](Cc1ccoc1)CC(C)(C)C#N 405135880 757196072 /nfs/dbraw/zinc/19/60/72/757196072.db2.gz AZMGZOUBOKBCTB-UHFFFAOYSA-N 1 2 192.262 2.261 10 30 AEEELO C[N@@H+](Cc1ccoc1)CC(C)(C)C#N 405135880 757196101 /nfs/dbraw/zinc/19/61/01/757196101.db2.gz AZMGZOUBOKBCTB-UHFFFAOYSA-N 1 2 192.262 2.261 10 30 AEEELO CC(C)CC[C@H](C)[NH2+][C@H](C)C#N 68944689 572006046 /nfs/dbraw/zinc/00/60/46/572006046.db2.gz ULTGUPXWZKHNRQ-VHSXEESVSA-N 1 2 168.284 2.313 10 30 AEEELO CSC[C@@](C#N)([NH2+]C(C)C)C1CC1 68909859 572007683 /nfs/dbraw/zinc/00/76/83/572007683.db2.gz BJPPSSUIDRZASP-SNVBAGLBSA-N 1 2 198.335 2.020 10 30 AEEELO CC(C)(C)SC[C@@]([NH3+])(C#N)C1CC1 68907990 572008167 /nfs/dbraw/zinc/00/81/67/572008167.db2.gz VFAJIJOQUHHGOT-JTQLQIEISA-N 1 2 198.335 2.149 10 30 AEEELO CSC1(C[NH2+]CC#N)CCCCC1 235095670 572062439 /nfs/dbraw/zinc/06/24/39/572062439.db2.gz CQAYJIMNIBRYPG-UHFFFAOYSA-N 1 2 198.335 2.165 10 30 AEEELO CC[NH2+][C@@]1(C#N)C[C@@H](C)CC[C@@H]1C 82860165 572156749 /nfs/dbraw/zinc/15/67/49/572156749.db2.gz MWLFFTWNTGJXAS-GARJFASQSA-N 1 2 180.295 2.314 10 30 AEEELO C#CCCCCC[N@@H+](C)CC(F)F 686676673 757308850 /nfs/dbraw/zinc/30/88/50/757308850.db2.gz MFHGYKUDIWJIHY-UHFFFAOYSA-N 1 2 189.249 2.377 10 30 AEEELO C#CCCCCC[N@H+](C)CC(F)F 686676673 757308861 /nfs/dbraw/zinc/30/88/61/757308861.db2.gz MFHGYKUDIWJIHY-UHFFFAOYSA-N 1 2 189.249 2.377 10 30 AEEELO C#CCCCCCn1cc[nH+]c1 686675819 757309716 /nfs/dbraw/zinc/30/97/16/757309716.db2.gz HAKKSASEROUACC-UHFFFAOYSA-N 1 2 162.236 2.077 10 30 AEEELO CC[C@H](C#N)[N@@H+]1CCCC[C@@H]1C 43556001 572197204 /nfs/dbraw/zinc/19/72/04/572197204.db2.gz FKHNMBJZOIGRER-VHSXEESVSA-N 1 2 166.268 2.163 10 30 AEEELO CC[C@H](C#N)[N@H+]1CCCC[C@@H]1C 43556001 572197206 /nfs/dbraw/zinc/19/72/06/572197206.db2.gz FKHNMBJZOIGRER-VHSXEESVSA-N 1 2 166.268 2.163 10 30 AEEELO C[C@H]1CC[C@H](C)[C@@](C#N)([NH+](C)C)C1 82861649 572157493 /nfs/dbraw/zinc/15/74/93/572157493.db2.gz AOCGNUXZLZOWFS-GARJFASQSA-N 1 2 180.295 2.266 10 30 AEEELO C[C@H]1CCC[C@](C#N)([NH+](C)C)[C@@H]1C 82861655 572158077 /nfs/dbraw/zinc/15/80/77/572158077.db2.gz XNDAKSNFNOSMJJ-HBNTYKKESA-N 1 2 180.295 2.266 10 30 AEEELO CCCCCC[NH2+][C@@H](C#N)CC 70019797 572166372 /nfs/dbraw/zinc/16/63/72/572166372.db2.gz QRYJAOGINGGFBF-SNVBAGLBSA-N 1 2 168.284 2.458 10 30 AEEELO CC(C)[NH2+][C@@H](C#N)[C@H](C)C(C)C 308093899 572678973 /nfs/dbraw/zinc/67/89/73/572678973.db2.gz WITIPCHJZKPDFV-ZJUUUORDSA-N 1 2 168.284 2.169 10 30 AEEELO CC[C@@H](C)[NH2+][C@](C#N)(CC)C1CC1 83057675 572192508 /nfs/dbraw/zinc/19/25/08/572192508.db2.gz BIINHNDSBXZRMO-KOLCDFICSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C)[N@H+](CC)[C@@H](C)C#N 43521921 572195293 /nfs/dbraw/zinc/19/52/93/572195293.db2.gz UUUDGFBEAXVYIP-BDAKNGLRSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@@H](C)[N@@H+](CC)[C@@H](C)C#N 43521921 572195296 /nfs/dbraw/zinc/19/52/96/572195296.db2.gz UUUDGFBEAXVYIP-BDAKNGLRSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@@H]1CCCC[C@H]1[NH2+][C@@H](C)C#N 43515396 572195379 /nfs/dbraw/zinc/19/53/79/572195379.db2.gz VRTLLXLFAAQWNZ-HBNTYKKESA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C#N)[N@H+](CC)C(C)C 43556231 572197248 /nfs/dbraw/zinc/19/72/48/572197248.db2.gz BAHYHZLTNSSCRX-VIFPVBQESA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@@H](C#N)[N@@H+](CC)C(C)C 43556231 572197249 /nfs/dbraw/zinc/19/72/49/572197249.db2.gz BAHYHZLTNSSCRX-VIFPVBQESA-N 1 2 154.257 2.019 10 30 AEEELO C[C@@]1(C#N)CC[N@H+](Cc2ccoc2)C1 694553227 757404366 /nfs/dbraw/zinc/40/43/66/757404366.db2.gz SWNOLOSCKONBTC-NSHDSACASA-N 1 2 190.246 2.015 10 30 AEEELO C[C@@]1(C#N)CC[N@@H+](Cc2ccoc2)C1 694553227 757404383 /nfs/dbraw/zinc/40/43/83/757404383.db2.gz SWNOLOSCKONBTC-NSHDSACASA-N 1 2 190.246 2.015 10 30 AEEELO C[C@]1(C#N)CC[N@H+](Cc2ccoc2)C1 694553226 757407458 /nfs/dbraw/zinc/40/74/58/757407458.db2.gz SWNOLOSCKONBTC-LLVKDONJSA-N 1 2 190.246 2.015 10 30 AEEELO C[C@]1(C#N)CC[N@@H+](Cc2ccoc2)C1 694553226 757407484 /nfs/dbraw/zinc/40/74/84/757407484.db2.gz SWNOLOSCKONBTC-LLVKDONJSA-N 1 2 190.246 2.015 10 30 AEEELO CC[C@H](C)[N@H+](CCOC)[C@H](C#N)CC 43556762 572237047 /nfs/dbraw/zinc/23/70/47/572237047.db2.gz FIFHQAVYPULNGD-QWRGUYRKSA-N 1 2 198.310 2.035 10 30 AEEELO CC[C@H](C)[N@@H+](CCOC)[C@H](C#N)CC 43556762 572237049 /nfs/dbraw/zinc/23/70/49/572237049.db2.gz FIFHQAVYPULNGD-QWRGUYRKSA-N 1 2 198.310 2.035 10 30 AEEELO CCC1CCC(C[NH2+]CC#N)CC1 37905764 572237163 /nfs/dbraw/zinc/23/71/63/572237163.db2.gz YRXDUKDLRUFBLK-UHFFFAOYSA-N 1 2 180.295 2.316 10 30 AEEELO C[C@@]([NH3+])(C#N)CSC1CCCCC1 45220034 572518717 /nfs/dbraw/zinc/51/87/17/572518717.db2.gz HJRIPDJAFQHNPI-SNVBAGLBSA-N 1 2 198.335 2.293 10 30 AEEELO C=C[C@@H](C)O[NH2+]C1CCCC1 307673699 572632959 /nfs/dbraw/zinc/63/29/59/572632959.db2.gz BFGFNYQLUPEMRT-MRVPVSSYSA-N 1 2 155.241 2.025 10 30 AEEELO C[C@@H]1CCC[C@@H](C[NH2+][C@H](C)C#N)C1 235273359 572635387 /nfs/dbraw/zinc/63/53/87/572635387.db2.gz DRJLZSNRYIVJCM-GMTAPVOTSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@@H](C#N)[NH2+]C[C@@H]1CCCCS1 87684855 572673898 /nfs/dbraw/zinc/67/38/98/572673898.db2.gz YZGAVULLUYVPMS-UWVGGRQHSA-N 1 2 198.335 2.164 10 30 AEEELO C[C@H](C#N)[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1 48583243 572676460 /nfs/dbraw/zinc/67/64/60/572676460.db2.gz FFFARYVXMLMDFI-GRYCIOLGSA-N 1 2 192.306 2.411 10 30 AEEELO C[C@H](C#N)[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 48583243 572676463 /nfs/dbraw/zinc/67/64/63/572676463.db2.gz FFFARYVXMLMDFI-GRYCIOLGSA-N 1 2 192.306 2.411 10 30 AEEELO CC(C)C[NH2+][C@@]1(C#N)CC[C@@H](C)C1 70644592 572718412 /nfs/dbraw/zinc/71/84/12/572718412.db2.gz NKOIYPKBOVOJFM-MNOVXSKESA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@H](C#N)[NH2+]C[C@]1(C)CCCS1 87793434 572720811 /nfs/dbraw/zinc/72/08/11/572720811.db2.gz BJVWOPQVQFXVTQ-ZJUUUORDSA-N 1 2 198.335 2.164 10 30 AEEELO N#C[C@@H]([NH2+]C1CCCC1)C1CCC1 87585284 573954471 /nfs/dbraw/zinc/95/44/71/573954471.db2.gz VKCJCLZDHCYNOC-LLVKDONJSA-N 1 2 178.279 2.211 10 30 AEEELO CC(C)=[NH+]c1ccc(N)cc1 104558420 573011269 /nfs/dbraw/zinc/01/12/69/573011269.db2.gz MQSPSLBDPDRLJG-UHFFFAOYSA-N 1 2 148.209 2.381 10 30 AEEELO Cc1ccc([C@H]([NH3+])[C@@H](C#N)C(C)C)o1 259328664 573105913 /nfs/dbraw/zinc/10/59/13/573105913.db2.gz JALLJLDRCSIDKT-GXSJLCMTSA-N 1 2 192.262 2.384 10 30 AEEELO C[C@H](C#N)[NH2+]CC1(C)CCCC1 82625375 573134887 /nfs/dbraw/zinc/13/48/87/573134887.db2.gz VWOYVPWHUDPSMY-SECBINFHSA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@@H](C#N)[N@H+](CC)CCC1CC1 308301548 573194488 /nfs/dbraw/zinc/19/44/88/573194488.db2.gz MFPKULKEIDOLMV-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H](C#N)[N@@H+](CC)CCC1CC1 308301548 573194494 /nfs/dbraw/zinc/19/44/94/573194494.db2.gz MFPKULKEIDOLMV-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CCCC[C@@H](C)[NH2+][C@@H](C)C#N 50888205 573202364 /nfs/dbraw/zinc/20/23/64/573202364.db2.gz OONVNFMEMOHRIM-BDAKNGLRSA-N 1 2 154.257 2.067 10 30 AEEELO CCCC[C@H](C)[NH2+][C@H](C#N)CC 50888202 573202620 /nfs/dbraw/zinc/20/26/20/573202620.db2.gz IASWAXAPIYYCQR-UWVGGRQHSA-N 1 2 168.284 2.457 10 30 AEEELO CCC[NH2+][C@](C)(C#N)C[C@@H](C)OCC 82796140 573202797 /nfs/dbraw/zinc/20/27/97/573202797.db2.gz PCTBMOVHPOYBDF-MNOVXSKESA-N 1 2 198.310 2.083 10 30 AEEELO CCCC[C@H](C)[NH2+][C@@H](C#N)CC 50888204 573204871 /nfs/dbraw/zinc/20/48/71/573204871.db2.gz IASWAXAPIYYCQR-VHSXEESVSA-N 1 2 168.284 2.457 10 30 AEEELO CCSCCC[N@@H+]1CCC[C@@H]1C#N 129131022 573218363 /nfs/dbraw/zinc/21/83/63/573218363.db2.gz GVZDIJXGEFTHRM-SNVBAGLBSA-N 1 2 198.335 2.118 10 30 AEEELO CCSCCC[N@H+]1CCC[C@@H]1C#N 129131022 573218370 /nfs/dbraw/zinc/21/83/70/573218370.db2.gz GVZDIJXGEFTHRM-SNVBAGLBSA-N 1 2 198.335 2.118 10 30 AEEELO C[C@H]1C[C@H](C)CC(C#N)([NH2+]C2CC2)C1 82831063 573219137 /nfs/dbraw/zinc/21/91/37/573219137.db2.gz SVYQKHXMLMTNJP-UWVGGRQHSA-N 1 2 192.306 2.457 10 30 AEEELO CCSCCC[N@@H+]1CCC[C@H]1C#N 129131238 573220537 /nfs/dbraw/zinc/22/05/37/573220537.db2.gz GVZDIJXGEFTHRM-JTQLQIEISA-N 1 2 198.335 2.118 10 30 AEEELO CCSCCC[N@H+]1CCC[C@H]1C#N 129131238 573220540 /nfs/dbraw/zinc/22/05/40/573220540.db2.gz GVZDIJXGEFTHRM-JTQLQIEISA-N 1 2 198.335 2.118 10 30 AEEELO CSCCC[N@@H+]1CCCC[C@H]1C#N 129132113 573220651 /nfs/dbraw/zinc/22/06/51/573220651.db2.gz GBGKISMDBQBELY-JTQLQIEISA-N 1 2 198.335 2.118 10 30 AEEELO CSCCC[N@H+]1CCCC[C@H]1C#N 129132113 573220656 /nfs/dbraw/zinc/22/06/56/573220656.db2.gz GBGKISMDBQBELY-JTQLQIEISA-N 1 2 198.335 2.118 10 30 AEEELO C[C@H]1CC([N@H+](C)CC#N)C[C@H](C)C1 82832726 573220671 /nfs/dbraw/zinc/22/06/71/573220671.db2.gz ORIURKQKGYTYOC-NXEZZACHSA-N 1 2 180.295 2.266 10 30 AEEELO C[C@H]1CC([N@@H+](C)CC#N)C[C@H](C)C1 82832726 573220674 /nfs/dbraw/zinc/22/06/74/573220674.db2.gz ORIURKQKGYTYOC-NXEZZACHSA-N 1 2 180.295 2.266 10 30 AEEELO CC[NH2+][C@]1(C#N)CC[C@H](C)[C@H](C)C1 82838017 573224181 /nfs/dbraw/zinc/22/41/81/573224181.db2.gz KPVPNUJXRHSFGG-HBNTYKKESA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H]1C[C@@](C#N)([NH2+]C2CC2)CC[C@H]1C 82838048 573226800 /nfs/dbraw/zinc/22/68/00/573226800.db2.gz KEJQYYIPBRJRSV-SCVCMEIPSA-N 1 2 192.306 2.457 10 30 AEEELO C[C@@H]1C[C@@H]1/[NH+]=C\c1ccccc1O 308312543 573227922 /nfs/dbraw/zinc/22/79/22/573227922.db2.gz SIMVRLNHCVCOOJ-UWYHPKGXSA-N 1 2 175.231 2.220 10 30 AEEELO CC[C@H]1CCC[C@@H]([NH2+]CC#N)C1 82847567 573229654 /nfs/dbraw/zinc/22/96/54/573229654.db2.gz LTTTXZPUXQJGCU-VHSXEESVSA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@@H]1CCC[C@@H]([NH2+][C@@H](C)C#N)C1 82847681 573229770 /nfs/dbraw/zinc/22/97/70/573229770.db2.gz GBXRXJQIFXKVCA-HBNTYKKESA-N 1 2 180.295 2.457 10 30 AEEELO Cc1ccc(C)c2c1C[NH2+]C[C@H]2C#N 259388706 573234385 /nfs/dbraw/zinc/23/43/85/573234385.db2.gz AHOOQYGERBVBQJ-SNVBAGLBSA-N 1 2 186.258 2.014 10 30 AEEELO C[C@H]1C[C@@](C#N)([NH+](C)C)CC[C@H]1C 82849886 573235174 /nfs/dbraw/zinc/23/51/74/573235174.db2.gz QDCNSDALNODDAA-VWYCJHECSA-N 1 2 180.295 2.266 10 30 AEEELO CC#CCC[C@H]([NH2+]N)[C@H]1CC[C@H](C)C1 253016642 573235390 /nfs/dbraw/zinc/23/53/90/573235390.db2.gz VQABSZHYCSMPPX-SRVKXCTJSA-N 1 2 194.322 2.058 10 30 AEEELO C[NH2+][C@H](CC#N)c1ccc(F)cc1F 259389817 573235424 /nfs/dbraw/zinc/23/54/24/573235424.db2.gz MGNBIARELKSOGU-SNVBAGLBSA-N 1 2 196.200 2.139 10 30 AEEELO Cc1ccc(C)c2c1C[NH2+]C[C@@H]2C#N 259388704 573235699 /nfs/dbraw/zinc/23/56/99/573235699.db2.gz AHOOQYGERBVBQJ-JTQLQIEISA-N 1 2 186.258 2.014 10 30 AEEELO N#C[C@@H]1C[C@@H](C2CCCC2)CC[NH2+]1 259388643 573235889 /nfs/dbraw/zinc/23/58/89/573235889.db2.gz AFUOYOLQIWVSBG-QWRGUYRKSA-N 1 2 178.279 2.068 10 30 AEEELO C[NH2+][C@@H](CC#N)c1ccc(F)cc1F 259389814 573238702 /nfs/dbraw/zinc/23/87/02/573238702.db2.gz MGNBIARELKSOGU-JTQLQIEISA-N 1 2 196.200 2.139 10 30 AEEELO Cc1ccoc1C[NH2+][C@H](C)[C@H](C)C#N 308528861 573238791 /nfs/dbraw/zinc/23/87/91/573238791.db2.gz RHKCGKJSWLPUNQ-NXEZZACHSA-N 1 2 192.262 2.226 10 30 AEEELO C[C@@H]1CC[C@@](C#N)([NH2+]C2CC2)[C@H](C)C1 82860194 573239160 /nfs/dbraw/zinc/23/91/60/573239160.db2.gz CKDMBSDBTDWFNJ-FOGDFJRCSA-N 1 2 192.306 2.457 10 30 AEEELO CC[NH2+][C@]1(C#N)CCC[C@H](C)[C@@H]1C 82860154 573240640 /nfs/dbraw/zinc/24/06/40/573240640.db2.gz PPMPFGQUZDCRAS-DCAQKATOSA-N 1 2 180.295 2.314 10 30 AEEELO C=CC[NH2+][C@]1(C#N)CCC[C@H](C)[C@H]1C 82860383 573240659 /nfs/dbraw/zinc/24/06/59/573240659.db2.gz QNEZJCIEJWGKIV-TUAOUCFPSA-N 1 2 192.306 2.480 10 30 AEEELO CC[NH2+][C@@H](C#N)C1(C(C)C)CCC1 686132494 573240937 /nfs/dbraw/zinc/24/09/37/573240937.db2.gz FBAOIPJEOKQCEM-JTQLQIEISA-N 1 2 180.295 2.314 10 30 AEEELO CC[NH2+][C@]1(C#N)CC[C@H](C)C[C@@H]1C 82860158 573241036 /nfs/dbraw/zinc/24/10/36/573241036.db2.gz YXWKCLRFMGBOTH-DCAQKATOSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@@H]1CCC[C@](C#N)([NH2+]C2CC2)[C@@H]1C 82860192 573241075 /nfs/dbraw/zinc/24/10/75/573241075.db2.gz NQFFSXGYZZZROD-CKYFFXLPSA-N 1 2 192.306 2.457 10 30 AEEELO Cc1ccc(C[C@@H]([NH3+])C#N)c(C)c1C 259043930 573241467 /nfs/dbraw/zinc/24/14/67/573241467.db2.gz KWBZPHAJOOHVNY-GFCCVEGCSA-N 1 2 188.274 2.005 10 30 AEEELO CC[NH2+][C@]1(C#N)CCC[C@@H](C)[C@@H]1C 82860156 573242001 /nfs/dbraw/zinc/24/20/01/573242001.db2.gz PPMPFGQUZDCRAS-VWYCJHECSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@@H]1CCC[C@@](C#N)([NH2+]C2CC2)[C@@H]1C 82860190 573242052 /nfs/dbraw/zinc/24/20/52/573242052.db2.gz NQFFSXGYZZZROD-FOGDFJRCSA-N 1 2 192.306 2.457 10 30 AEEELO Cc1ccc([C@@]2(C#N)CCC[NH2+]2)cc1 258606432 573242565 /nfs/dbraw/zinc/24/25/65/573242565.db2.gz IJPJJGANYXZJOQ-LBPRGKRZSA-N 1 2 186.258 2.097 10 30 AEEELO CC#CCCCCNc1c[nH]c[nH+]1 308320950 573242759 /nfs/dbraw/zinc/24/27/59/573242759.db2.gz BAURNLLVYFWDSC-UHFFFAOYSA-N 1 2 177.251 2.015 10 30 AEEELO C[C@@H]1CC[C@@](C#N)([NH+](C)C)[C@H](C)C1 82861644 573243598 /nfs/dbraw/zinc/24/35/98/573243598.db2.gz PJSCPZPJPNGTKD-MXWKQRLJSA-N 1 2 180.295 2.266 10 30 AEEELO Cc1ccc([C@]2(C#N)CCC[NH2+]2)cc1 258606429 573245448 /nfs/dbraw/zinc/24/54/48/573245448.db2.gz IJPJJGANYXZJOQ-GFCCVEGCSA-N 1 2 186.258 2.097 10 30 AEEELO CC(C)(C)c1c[nH+]c(CCS)[nH]1 259044392 573245572 /nfs/dbraw/zinc/24/55/72/573245572.db2.gz HYQKKKYNIJKLBO-UHFFFAOYSA-N 1 2 184.308 2.180 10 30 AEEELO C[C@@H]1CCC[C@](C#N)([NH+](C)C)[C@@H]1C 82861654 573245592 /nfs/dbraw/zinc/24/55/92/573245592.db2.gz XNDAKSNFNOSMJJ-GMTAPVOTSA-N 1 2 180.295 2.266 10 30 AEEELO C[C@H]1CC[C@@H](C)C[C@]1(C#N)[NH+](C)C 82861648 573245919 /nfs/dbraw/zinc/24/59/19/573245919.db2.gz AOCGNUXZLZOWFS-OUAUKWLOSA-N 1 2 180.295 2.266 10 30 AEEELO Cc1cc(NCCCF)c(C#N)c[nH+]1 306871780 573249213 /nfs/dbraw/zinc/24/92/13/573249213.db2.gz YGKKVWOENKKYEI-UHFFFAOYSA-N 1 2 193.225 2.033 10 30 AEEELO C=CC[C@@H](C)[C@@H]([NH2+]N)[C@@H]1C[C@@H]2C[C@@H]2C1 715734491 573253977 /nfs/dbraw/zinc/25/39/77/573253977.db2.gz UENMNYPAXURMKM-LDMBFOFVSA-N 1 2 194.322 2.077 10 30 AEEELO C=CC[C@H](C)[C@@H]([NH2+]N)[C@@H]1C[C@@H]2C[C@@H]2C1 715734493 573255412 /nfs/dbraw/zinc/25/54/12/573255412.db2.gz UENMNYPAXURMKM-PREPNJAASA-N 1 2 194.322 2.077 10 30 AEEELO C=CC[C@H](C)[C@H]([NH2+]N)[C@H]1C[C@H]1C1CC1 715738695 573255709 /nfs/dbraw/zinc/25/57/09/573255709.db2.gz KDAGDQZRWYHFAG-VGDYDELISA-N 1 2 194.322 2.077 10 30 AEEELO C=CC[C@H](C)[C@H]([NH2+]N)[C@@H]1C[C@H]1C1CC1 715738692 573256891 /nfs/dbraw/zinc/25/68/91/573256891.db2.gz KDAGDQZRWYHFAG-IXLVHKGHSA-N 1 2 194.322 2.077 10 30 AEEELO C=CC[C@H](C)[C@H]([NH2+]N)[C@H]1C[C@@H]1C1CC1 715738690 573257001 /nfs/dbraw/zinc/25/70/01/573257001.db2.gz KDAGDQZRWYHFAG-IELRGYKMSA-N 1 2 194.322 2.077 10 30 AEEELO Cc1cc2c(cc1C)[C@@H](C#N)C[NH2+]C2 259398860 573257287 /nfs/dbraw/zinc/25/72/87/573257287.db2.gz BGAFQXWYNKFROG-NSHDSACASA-N 1 2 186.258 2.014 10 30 AEEELO CC[C@@H](C#N)[C@@H](c1ccc[nH]1)[NH+](C)C 259056761 573261456 /nfs/dbraw/zinc/26/14/56/573261456.db2.gz CIGNHUFCEAQSQH-ONGXEEELSA-N 1 2 191.278 2.167 10 30 AEEELO CC(C)c1[nH+]cn2c1CC[C@H]2C#N 259605543 573270202 /nfs/dbraw/zinc/27/02/02/573270202.db2.gz GSHDXGBGJZOMQI-QMMMGPOBSA-N 1 2 175.235 2.017 10 30 AEEELO C=CC[N@@H+](C)C1(C#N)CCCCC1 238329586 573271047 /nfs/dbraw/zinc/27/10/47/573271047.db2.gz IWSYGOGSXKJYLS-UHFFFAOYSA-N 1 2 178.279 2.331 10 30 AEEELO C=CC[N@H+](C)C1(C#N)CCCCC1 238329586 573271053 /nfs/dbraw/zinc/27/10/53/573271053.db2.gz IWSYGOGSXKJYLS-UHFFFAOYSA-N 1 2 178.279 2.331 10 30 AEEELO CCC1([C@H](C#N)[NH2+]CC2CC2)CCC1 686132769 573283723 /nfs/dbraw/zinc/28/37/23/573283723.db2.gz FVLRGEYZSCPOEP-NSHDSACASA-N 1 2 192.306 2.458 10 30 AEEELO C[NH+](C)[C@H](CC#N)c1cccs1 259402945 573284583 /nfs/dbraw/zinc/28/45/83/573284583.db2.gz HLLFFIXGHPGVPJ-MRVPVSSYSA-N 1 2 180.276 2.264 10 30 AEEELO CC(C)c1c[nH+]c(CCS)[nH]1 259070256 573284671 /nfs/dbraw/zinc/28/46/71/573284671.db2.gz KRCOBHDYPSANGJ-UHFFFAOYSA-N 1 2 170.281 2.005 10 30 AEEELO C[NH+](C)[C@@H](CC#N)c1cccs1 259402950 573286336 /nfs/dbraw/zinc/28/63/36/573286336.db2.gz HLLFFIXGHPGVPJ-QMMMGPOBSA-N 1 2 180.276 2.264 10 30 AEEELO Cc1[nH]c2ccc([C@H]3O[C@H]3C)cc2[nH+]1 259410517 573306196 /nfs/dbraw/zinc/30/61/96/573306196.db2.gz SQLOFYZZNSLVHC-KGFZYKRKSA-N 1 2 188.230 2.331 10 30 AEEELO Cc1[nH]c2cc([C@H]3O[C@H]3C)ccc2[nH+]1 259410517 573306203 /nfs/dbraw/zinc/30/62/03/573306203.db2.gz SQLOFYZZNSLVHC-KGFZYKRKSA-N 1 2 188.230 2.331 10 30 AEEELO CC[C@H](C#N)[NH2+]C1C(C)(C)C1(C)C 86240180 573327860 /nfs/dbraw/zinc/32/78/60/573327860.db2.gz IQMSGJFQDBBZGJ-MRVPVSSYSA-N 1 2 180.295 2.313 10 30 AEEELO C[C@H](C#N)[NH2+]CC1C(C)(C)C1(C)C 86240073 573328192 /nfs/dbraw/zinc/32/81/92/573328192.db2.gz MIPSOBOYNYDYTE-MRVPVSSYSA-N 1 2 180.295 2.170 10 30 AEEELO C[C@H]1CC(C)(C)C[C@]1(C#N)[NH2+]C1CC1 235560330 573339226 /nfs/dbraw/zinc/33/92/26/573339226.db2.gz AHUFSGUXQDXLPK-JOYOIKCWSA-N 1 2 192.306 2.457 10 30 AEEELO CCC[N@H+](CC#N)CC1(C)CCC1 308352548 573341989 /nfs/dbraw/zinc/34/19/89/573341989.db2.gz ZCSITXJHRQMEIH-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO CCC[N@@H+](CC#N)CC1(C)CCC1 308352548 573341996 /nfs/dbraw/zinc/34/19/96/573341996.db2.gz ZCSITXJHRQMEIH-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO N#C[C@H]([NH2+]CC1CC1)C1CCCC1 50272579 573343779 /nfs/dbraw/zinc/34/37/79/573343779.db2.gz KSBMZQLVKFJKGD-NSHDSACASA-N 1 2 178.279 2.068 10 30 AEEELO CC[NH+](CC)[C@@H](C#N)C1CCCC1 50272954 573344716 /nfs/dbraw/zinc/34/47/16/573344716.db2.gz RLQYKVGFUMIUTO-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CCC[NH2+][C@H](C#N)C1CCCC1 50272463 573345904 /nfs/dbraw/zinc/34/59/04/573345904.db2.gz LECNZRGFHMABJK-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO N#C[C@@H]([NH2+]CC1CC1)C1CCCC1 50272578 573346039 /nfs/dbraw/zinc/34/60/39/573346039.db2.gz KSBMZQLVKFJKGD-LLVKDONJSA-N 1 2 178.279 2.068 10 30 AEEELO CC[C@@H](C#N)[NH2+]C[C@H]1CCCSC1 308359357 573347070 /nfs/dbraw/zinc/34/70/70/573347070.db2.gz LRMNCVFUTAHJRG-ZJUUUORDSA-N 1 2 198.335 2.021 10 30 AEEELO Cc1ccc2c(c1)[C@@H]1[NH2+][C@H](C#N)C[C@@H]1C2 259436682 573393689 /nfs/dbraw/zinc/39/36/89/573393689.db2.gz AKUBNDAUCUAXFZ-GMXVVIOVSA-N 1 2 198.269 2.094 10 30 AEEELO Cc1ccc2c(c1)[C@@H]1[NH2+][C@@H](C#N)C[C@H]1C2 259436686 573395652 /nfs/dbraw/zinc/39/56/52/573395652.db2.gz AKUBNDAUCUAXFZ-NQBHXWOUSA-N 1 2 198.269 2.094 10 30 AEEELO C=CCCC[NH2+]OC(C)(C)C 133440668 573401617 /nfs/dbraw/zinc/40/16/17/573401617.db2.gz RMZWZVFYFRIPKD-UHFFFAOYSA-N 1 2 157.257 2.272 10 30 AEEELO Cn1cc[nH+]c1-c1ccc(CC#N)cc1 214886588 573423110 /nfs/dbraw/zinc/42/31/10/573423110.db2.gz PRAQHWQPQZBYFS-UHFFFAOYSA-N 1 2 197.241 2.153 10 30 AEEELO C#CCC[C@@H]([NH2+]N)[C@@H](CC)CCCC 133695691 573423170 /nfs/dbraw/zinc/42/31/70/573423170.db2.gz KJOAOMQMYDSYGP-NWDGAFQWSA-N 1 2 196.338 2.448 10 30 AEEELO C[C@@H](CC#N)[NH2+][C@H](C)c1nccs1 70621553 571697283 /nfs/dbraw/zinc/69/72/83/571697283.db2.gz OSNZDMIHWGWOPX-JGVFFNPUSA-N 1 2 195.291 2.096 10 30 AEEELO CC[C@H](C)[NH2+][C@@](C)(C#N)C(C)C 38064235 571711464 /nfs/dbraw/zinc/71/14/64/571711464.db2.gz UNRRMQGENWJBFQ-UWVGGRQHSA-N 1 2 168.284 2.313 10 30 AEEELO CCC[NH2+][C@]1(C#N)CC[C@H](CC)C1 70644558 571716931 /nfs/dbraw/zinc/71/69/31/571716931.db2.gz AASVPGHEUBWGEL-WDEREUQCSA-N 1 2 180.295 2.458 10 30 AEEELO C/C=C/C[N@H+](CC#N)C1CCCC1 70715016 571745725 /nfs/dbraw/zinc/74/57/25/571745725.db2.gz WPZRHGZNAGVRMT-NSCUHMNNSA-N 1 2 178.279 2.331 10 30 AEEELO C/C=C/C[N@@H+](CC#N)C1CCCC1 70715016 571745726 /nfs/dbraw/zinc/74/57/26/571745726.db2.gz WPZRHGZNAGVRMT-NSCUHMNNSA-N 1 2 178.279 2.331 10 30 AEEELO C[NH+](C)[C@@H](S)c1ccccc1 259456581 573456810 /nfs/dbraw/zinc/45/68/10/573456810.db2.gz JLXWZOZTUDSQKU-VIFPVBQESA-N 1 2 167.277 2.177 10 30 AEEELO CC(C)(C)C#CCc1ccc[nH+]c1N 300821935 571942877 /nfs/dbraw/zinc/94/28/77/571942877.db2.gz ZHDDNKAHHLGCOX-UHFFFAOYSA-N 1 2 188.274 2.256 10 30 AEEELO CC(C)(C)CCCOC[C@@](C)([NH3+])C#N 308584753 573471948 /nfs/dbraw/zinc/47/19/48/573471948.db2.gz RIFDHDMAIUKQEA-NSHDSACASA-N 1 2 198.310 2.070 10 30 AEEELO CC(C)(C)[NH2+][C@@]1(C#N)CC1(C)C 139950306 571989241 /nfs/dbraw/zinc/98/92/41/571989241.db2.gz WJIWNGPJGNWQCG-SNVBAGLBSA-N 1 2 166.268 2.067 10 30 AEEELO CC#CCC[C@H]([NH2+]N)[C@H]1CCC[C@H]1C 300233143 572015330 /nfs/dbraw/zinc/01/53/30/572015330.db2.gz JSLNOIYKWHJKIL-WOPDTQHZSA-N 1 2 194.322 2.058 10 30 AEEELO CC(C)=[NH+][C@H](C)c1[nH]c(=O)ccc1C 238408095 573492321 /nfs/dbraw/zinc/49/23/21/573492321.db2.gz RNZCNUOLLKCOFN-SECBINFHSA-N 1 2 192.262 2.225 10 30 AEEELO Cc1ccccc1[C@@]1(C#N)CCC[NH2+]1 258684358 573492424 /nfs/dbraw/zinc/49/24/24/573492424.db2.gz MIURBHACPUBNNJ-LBPRGKRZSA-N 1 2 186.258 2.097 10 30 AEEELO Cc1ccccc1[C@]1(C#N)CCC[NH2+]1 258684357 573493541 /nfs/dbraw/zinc/49/35/41/573493541.db2.gz MIURBHACPUBNNJ-GFCCVEGCSA-N 1 2 186.258 2.097 10 30 AEEELO CC(C)C[C@@](C)(C#N)[NH2+]C(C)C 36924674 572073399 /nfs/dbraw/zinc/07/33/99/572073399.db2.gz FZVBMXLQYQUJAB-JTQLQIEISA-N 1 2 168.284 2.313 10 30 AEEELO CSCCCCCC[NH2+]CC#N 235104676 572073417 /nfs/dbraw/zinc/07/34/17/572073417.db2.gz DJXPVYOVULFUEH-UHFFFAOYSA-N 1 2 186.324 2.023 10 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573480890 /nfs/dbraw/zinc/48/08/90/573480890.db2.gz VPTQIPOLAKSHKU-KOLCDFICSA-N 1 2 178.279 2.068 10 30 AEEELO CC[C@H](C)[NH2+][C@]1(C#N)CCC[C@@H]1C 83393454 573480997 /nfs/dbraw/zinc/48/09/97/573480997.db2.gz SQKFUJLMEWRSIV-DCAQKATOSA-N 1 2 180.295 2.457 10 30 AEEELO C/C(=[NH+]\Cc1ccccc1)[C@H](C)O 238419169 573505571 /nfs/dbraw/zinc/50/55/71/573505571.db2.gz IPJOOYMOJYMBQN-LZAIMSLLSA-N 1 2 177.247 2.028 10 30 AEEELO C=C[C@@H](C)O[NH2+]C[C@H](C)CC(F)F 688765121 573506616 /nfs/dbraw/zinc/50/66/16/573506616.db2.gz ABOFGRFQBFMFMX-HTQZYQBOSA-N 1 2 193.237 2.373 10 30 AEEELO C[NH2+][C@]1(C#N)CCCC(C)(C)CC1 83436058 573506681 /nfs/dbraw/zinc/50/66/81/573506681.db2.gz LGFSHIACUDDFLI-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO C=C[C@H](C)O[NH2+]C[C@@H](C)CC(F)F 688765147 573506700 /nfs/dbraw/zinc/50/67/00/573506700.db2.gz ABOFGRFQBFMFMX-YUMQZZPRSA-N 1 2 193.237 2.373 10 30 AEEELO C/C(=[NH+]\Cc1ccccc1)[C@@H](C)O 238422058 573514857 /nfs/dbraw/zinc/51/48/57/573514857.db2.gz IPJOOYMOJYMBQN-QSARLWQPSA-N 1 2 177.247 2.028 10 30 AEEELO CCS[C@H]1CCC[C@@](C#N)([NH2+]C)C1 86604284 573514641 /nfs/dbraw/zinc/51/46/41/573514641.db2.gz ADBRJBKDHHHGQA-VHSXEESVSA-N 1 2 198.335 2.164 10 30 AEEELO CC[NH2+][C@]1(C#N)CCC[C@H](SC)C1 86604375 573514737 /nfs/dbraw/zinc/51/47/37/573514737.db2.gz ITZNGQZBRVYSRP-VHSXEESVSA-N 1 2 198.335 2.164 10 30 AEEELO Cc1[nH]c(CS)[nH+]c1C(C)C 258752970 573522366 /nfs/dbraw/zinc/52/23/66/573522366.db2.gz RJFBWFSSGFGIFP-UHFFFAOYSA-N 1 2 170.281 2.271 10 30 AEEELO Cc1[nH+]c(CS)[nH]c1C(C)C 258752970 573522370 /nfs/dbraw/zinc/52/23/70/573522370.db2.gz RJFBWFSSGFGIFP-UHFFFAOYSA-N 1 2 170.281 2.271 10 30 AEEELO C(=[NH+]\CCc1ccccn1)\c1ccc[nH]1 308614289 573522504 /nfs/dbraw/zinc/52/25/04/573522504.db2.gz RTZGIOLJETWOSH-RAXLEYEMSA-N 1 2 199.257 2.071 10 30 AEEELO CCCC(C)(C)C[NH2+][C@@H](C)C#N 258752602 573522520 /nfs/dbraw/zinc/52/25/20/573522520.db2.gz ISXHYWOGZJMQGE-VIFPVBQESA-N 1 2 168.284 2.314 10 30 AEEELO CCCC(C)(C)C[NH2+][C@H](C)C#N 258752599 573526910 /nfs/dbraw/zinc/52/69/10/573526910.db2.gz ISXHYWOGZJMQGE-SECBINFHSA-N 1 2 168.284 2.314 10 30 AEEELO C=CCCNc1cc(N)cc(Cl)[nH+]1 236327911 573556161 /nfs/dbraw/zinc/55/61/61/573556161.db2.gz HFVWHOFBOHVBPY-UHFFFAOYSA-N 1 2 197.669 2.305 10 30 AEEELO OCCCC/[NH+]=C\c1ccc(F)cc1 308624299 573567803 /nfs/dbraw/zinc/56/78/03/573567803.db2.gz JAWZUIYVUFMJGQ-LCYFTJDESA-N 1 2 195.237 2.017 10 30 AEEELO CCCc1[nH+]c(CCC#N)[nH]c1C 258786505 573575212 /nfs/dbraw/zinc/57/52/12/573575212.db2.gz VIUXEICYVDSBMJ-UHFFFAOYSA-N 1 2 177.251 2.127 10 30 AEEELO CCCc1[nH]c(CCC#N)[nH+]c1C 258786505 573575215 /nfs/dbraw/zinc/57/52/15/573575215.db2.gz VIUXEICYVDSBMJ-UHFFFAOYSA-N 1 2 177.251 2.127 10 30 AEEELO CC(C)CCC[NH2+]C(C)(C)C#N 258813968 573597170 /nfs/dbraw/zinc/59/71/70/573597170.db2.gz OKWPKHZHFOLURE-UHFFFAOYSA-N 1 2 168.284 2.314 10 30 AEEELO Cc1ccccc1[C@H](S)[NH+](C)C 259528530 573614049 /nfs/dbraw/zinc/61/40/49/573614049.db2.gz NCBFODKTHFGNIG-JTQLQIEISA-N 1 2 181.304 2.485 10 30 AEEELO C[C@H](C[C@](C)([NH3+])C#N)c1ccccc1 238452635 573621959 /nfs/dbraw/zinc/62/19/59/573621959.db2.gz FWKITMCSWVMMFP-PWSUYJOCSA-N 1 2 188.274 2.421 10 30 AEEELO CCc1[nH+]cc2scc(CC#N)n12 259536306 573636145 /nfs/dbraw/zinc/63/61/45/573636145.db2.gz ZFSYYFHRKNYDQF-UHFFFAOYSA-N 1 2 191.259 2.024 10 30 AEEELO Cc1ccc(C)n2c(CC#N)c[nH+]c12 238461226 573636189 /nfs/dbraw/zinc/63/61/89/573636189.db2.gz HZUVFWLEMYQIIW-UHFFFAOYSA-N 1 2 185.230 2.017 10 30 AEEELO Cc1[nH]c(CCC#N)[nH+]c1C(C)C 258829392 573647649 /nfs/dbraw/zinc/64/76/49/573647649.db2.gz ZQOMRIRVVXZBRO-UHFFFAOYSA-N 1 2 177.251 2.298 10 30 AEEELO Cc1[nH+]c(CCC#N)[nH]c1C(C)C 258829392 573647654 /nfs/dbraw/zinc/64/76/54/573647654.db2.gz ZQOMRIRVVXZBRO-UHFFFAOYSA-N 1 2 177.251 2.298 10 30 AEEELO C[NH2+][C@H](c1ccc(C)o1)C1(C#N)CC1 259539516 573647897 /nfs/dbraw/zinc/64/78/97/573647897.db2.gz VDNGRALNPKEOPX-SNVBAGLBSA-N 1 2 190.246 2.152 10 30 AEEELO C[NH+](C)[C@]1(C#N)CCCCC1(C)C 86849810 573651540 /nfs/dbraw/zinc/65/15/40/573651540.db2.gz RELQGRCECXQNJO-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCCC1(C)C 86866008 573658305 /nfs/dbraw/zinc/65/83/05/573658305.db2.gz SHMNACYJQPGAET-NSHDSACASA-N 1 2 180.295 2.458 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCCC1(C)C 86866007 573658340 /nfs/dbraw/zinc/65/83/40/573658340.db2.gz ZQQFCRKWBZRKOG-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO COc1ccccc1C[N@H+](C)CS 258853469 573659217 /nfs/dbraw/zinc/65/92/17/573659217.db2.gz DTSSAOYKTSFIRD-UHFFFAOYSA-N 1 2 197.303 2.014 10 30 AEEELO COc1ccccc1C[N@@H+](C)CS 258853469 573659221 /nfs/dbraw/zinc/65/92/21/573659221.db2.gz DTSSAOYKTSFIRD-UHFFFAOYSA-N 1 2 197.303 2.014 10 30 AEEELO CC(C)(C#N)[NH2+]CCC1CCCC1 258851979 573659540 /nfs/dbraw/zinc/65/95/40/573659540.db2.gz SBHAUPODOJNIMP-UHFFFAOYSA-N 1 2 180.295 2.458 10 30 AEEELO CC(C)[C@H](CC#N)Cc1[nH+]ccn1C 259546332 573667996 /nfs/dbraw/zinc/66/79/96/573667996.db2.gz CYTNBPJNOGDMPW-SNVBAGLBSA-N 1 2 191.278 2.148 10 30 AEEELO C[NH+](C)[C@]1(C#N)CCCC1(C)C 86867629 573668192 /nfs/dbraw/zinc/66/81/92/573668192.db2.gz WWHDGWFIWAVBGN-JTQLQIEISA-N 1 2 166.268 2.020 10 30 AEEELO N#C[C@@H]1CCCC[N@@H+]1CC1CCC1 83838980 573678882 /nfs/dbraw/zinc/67/88/82/573678882.db2.gz YVRFYKMWWVRMFM-NSHDSACASA-N 1 2 178.279 2.165 10 30 AEEELO N#C[C@@H]1CCCC[N@H+]1CC1CCC1 83838980 573678889 /nfs/dbraw/zinc/67/88/89/573678889.db2.gz YVRFYKMWWVRMFM-NSHDSACASA-N 1 2 178.279 2.165 10 30 AEEELO N#C[C@H]1CCCc2[nH+]c(C3CC3)[nH]c21 259550767 573679117 /nfs/dbraw/zinc/67/91/17/573679117.db2.gz CWMAOQIAUDLXMT-MRVPVSSYSA-N 1 2 187.246 2.231 10 30 AEEELO N#CC[C@@]12CCC[N@@H+]1Cc1ccccc12 214945852 573681445 /nfs/dbraw/zinc/68/14/45/573681445.db2.gz GXSLGRREMVRLQG-CYBMUJFWSA-N 1 2 198.269 2.405 10 30 AEEELO N#CC[C@@]12CCC[N@H+]1Cc1ccccc12 214945852 573681451 /nfs/dbraw/zinc/68/14/51/573681451.db2.gz GXSLGRREMVRLQG-CYBMUJFWSA-N 1 2 198.269 2.405 10 30 AEEELO C[C@@H]1C[C@]1(C)[C@@H](C#N)[NH+]1CCCCC1 714730174 573687370 /nfs/dbraw/zinc/68/73/70/573687370.db2.gz NBAQOUICRDMVRS-UTUOFQBUSA-N 1 2 192.306 2.411 10 30 AEEELO C[C@@H]1C[C@@]1(C)[C@@H](C#N)[NH+]1CCCCC1 714730173 573690785 /nfs/dbraw/zinc/69/07/85/573690785.db2.gz NBAQOUICRDMVRS-IJLUTSLNSA-N 1 2 192.306 2.411 10 30 AEEELO CCOCC/[NH+]=C\c1ccccc1 393550560 573692999 /nfs/dbraw/zinc/69/29/99/573692999.db2.gz XHEJRWHFKJRDKZ-BENRWUELSA-N 1 2 177.247 2.142 10 30 AEEELO C#CCCc1[nH]c2ccccc2[nH+]1 238000352 573702500 /nfs/dbraw/zinc/70/25/00/573702500.db2.gz OCUOEPUULYYEOY-UHFFFAOYSA-N 1 2 170.215 2.129 10 30 AEEELO CC(C)C[NH2+][C@]1(C#N)CS[C@@H](C)C1 86937101 573702949 /nfs/dbraw/zinc/70/29/49/573702949.db2.gz ONBCECAEBCQJRL-VHSXEESVSA-N 1 2 198.335 2.020 10 30 AEEELO C[C@H]1CCCCC[C@@H]1[NH2+]CC#N 83949198 573710829 /nfs/dbraw/zinc/71/08/29/573710829.db2.gz XAKUWXWYYBZKNP-UWVGGRQHSA-N 1 2 166.268 2.068 10 30 AEEELO CCC[NH2+][C@@]1(C#N)CCCS[C@@H]1C 86946526 573711194 /nfs/dbraw/zinc/71/11/94/573711194.db2.gz WKIVADKQUYJUSB-NXEZZACHSA-N 1 2 198.335 2.164 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CCCS[C@H]1C 86946541 573711243 /nfs/dbraw/zinc/71/12/43/573711243.db2.gz DMEZQWDAXVFCMV-UWVGGRQHSA-N 1 2 198.335 2.162 10 30 AEEELO C[C@@]1([NH+]=C2CCCC2)CCC[C@H]1O 238494351 573719271 /nfs/dbraw/zinc/71/92/71/573719271.db2.gz ADUBRBJTBSPVQF-GHMZBOCLSA-N 1 2 181.279 2.305 10 30 AEEELO CC[NH2+][C@@]1(C#N)CSCCC1(C)C 86972079 573721228 /nfs/dbraw/zinc/72/12/28/573721228.db2.gz QBSNXWGDUIBSFE-JTQLQIEISA-N 1 2 198.335 2.021 10 30 AEEELO Cc1ccc(/C=[NH+]/C(C)(C)CO)cc1 238495228 573723734 /nfs/dbraw/zinc/72/37/34/573723734.db2.gz AVNPMAGDXIYDQT-MDWZMJQESA-N 1 2 191.274 2.185 10 30 AEEELO [NH3+][C@H](C#Cc1ccccc1)c1ccco1 313577603 573736651 /nfs/dbraw/zinc/73/66/51/573736651.db2.gz VPNQKLUJGVDKQN-GFCCVEGCSA-N 1 2 197.237 2.331 10 30 AEEELO C[C@@H](C#N)[N@H+](C)CCC1CCC1 258902986 573743165 /nfs/dbraw/zinc/74/31/65/573743165.db2.gz YBVZDWANVKCVEG-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO C[C@@H](C#N)[N@@H+](C)CCC1CCC1 258902986 573743171 /nfs/dbraw/zinc/74/31/71/573743171.db2.gz YBVZDWANVKCVEG-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H](C#N)[C@H]([NH3+])c1ccc(C)o1 259181696 573749977 /nfs/dbraw/zinc/74/99/77/573749977.db2.gz CSXNPIMBUHSNOF-SCZZXKLOSA-N 1 2 178.235 2.138 10 30 AEEELO C[C@@H](C#N)[N@@H+]1C[C@H](C)CC[C@@H]1C 84047610 573750101 /nfs/dbraw/zinc/75/01/01/573750101.db2.gz JHLOKJAKPCEYKT-UTLUCORTSA-N 1 2 166.268 2.019 10 30 AEEELO C[C@@H](C#N)[N@H+]1C[C@H](C)CC[C@@H]1C 84047610 573750108 /nfs/dbraw/zinc/75/01/08/573750108.db2.gz JHLOKJAKPCEYKT-UTLUCORTSA-N 1 2 166.268 2.019 10 30 AEEELO CC(=O)C/C(C)=[NH+]/c1ccc(N)cc1 238078294 573753734 /nfs/dbraw/zinc/75/37/34/573753734.db2.gz KDWRERLLOPLNAB-MDWZMJQESA-N 1 2 190.246 2.340 10 30 AEEELO N#Cc1cn2c(C3CC3)[nH+]cc2s1 259620643 573767670 /nfs/dbraw/zinc/76/76/70/573767670.db2.gz HHTFJSZDMMWAPF-UHFFFAOYSA-N 1 2 189.243 2.145 10 30 AEEELO SCC1(Cn2cc[nH+]c2)CCCC1 87091037 573767862 /nfs/dbraw/zinc/76/78/62/573767862.db2.gz SBYZFTPIDXFIOG-UHFFFAOYSA-N 1 2 196.319 2.373 10 30 AEEELO C[C@H](C#N)[NH2+]C[C@H](C)c1ccccc1 127073496 573770984 /nfs/dbraw/zinc/77/09/84/573770984.db2.gz ZGJCTKACVJXAGS-WDEREUQCSA-N 1 2 188.274 2.292 10 30 AEEELO Cc1cc(C)c(C[C@@H]([NH3+])C#N)c(C)c1 259178604 573773269 /nfs/dbraw/zinc/77/32/69/573773269.db2.gz XBEHYUKGFJEFEA-LLVKDONJSA-N 1 2 188.274 2.005 10 30 AEEELO Cc1cc(C)c(C[C@H]([NH3+])C#N)c(C)c1 259178606 573774704 /nfs/dbraw/zinc/77/47/04/573774704.db2.gz XBEHYUKGFJEFEA-NSHDSACASA-N 1 2 188.274 2.005 10 30 AEEELO N#CCNc1ccc(-c2c[nH]c[nH+]2)cc1 308732928 573799502 /nfs/dbraw/zinc/79/95/02/573799502.db2.gz BXOSFHYRBQAUMO-UHFFFAOYSA-N 1 2 198.229 2.012 10 30 AEEELO Cc1ccc([C@@H]([NH3+])C#N)c(C)c1C 258950820 573799836 /nfs/dbraw/zinc/79/98/36/573799836.db2.gz BBRMXOGKUZNCFR-NSHDSACASA-N 1 2 174.247 2.135 10 30 AEEELO Cc1ccc([C@H]([NH3+])C#N)c(C)c1C 258950818 573800227 /nfs/dbraw/zinc/80/02/27/573800227.db2.gz BBRMXOGKUZNCFR-LLVKDONJSA-N 1 2 174.247 2.135 10 30 AEEELO CC[C@@H](C)[C@H](C#N)[NH2+]C1CCCC1 41050171 573819163 /nfs/dbraw/zinc/81/91/63/573819163.db2.gz PDWKNRUUXHINOG-KOLCDFICSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C)[C@H](C#N)[NH+](CC)CC 41050450 573821364 /nfs/dbraw/zinc/82/13/64/573821364.db2.gz MOFCCXIJERBZSJ-ZJUUUORDSA-N 1 2 168.284 2.266 10 30 AEEELO CCCC[C@H](C#N)[NH2+]C(C)C 41053209 573821082 /nfs/dbraw/zinc/82/10/82/573821082.db2.gz QCICSVLSIAZRPS-SECBINFHSA-N 1 2 154.257 2.067 10 30 AEEELO CC[C@H](C)[NH2+][C@@H](C#N)[C@@H](C)CC 41050192 573821103 /nfs/dbraw/zinc/82/11/03/573821103.db2.gz KTRZYQVNNJHAQL-GUBZILKMSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@H](C)[NH2+][C@H](C#N)[C@@H](C)CC 41050190 573821301 /nfs/dbraw/zinc/82/13/01/573821301.db2.gz KTRZYQVNNJHAQL-LPEHRKFASA-N 1 2 168.284 2.313 10 30 AEEELO CCCC[C@H](C#N)[NH2+]CCC 41053207 573821336 /nfs/dbraw/zinc/82/13/36/573821336.db2.gz GTUSOXIRWPTOEC-SECBINFHSA-N 1 2 154.257 2.068 10 30 AEEELO CC[C@@H](C)[NH2+][C@@H](C#N)C(C)(C)C 41051770 573822438 /nfs/dbraw/zinc/82/24/38/573822438.db2.gz LGXZVXZHAGASFY-BDAKNGLRSA-N 1 2 168.284 2.313 10 30 AEEELO CCCC[C@H](C#N)[NH2+]CC(C)C 41053245 573822458 /nfs/dbraw/zinc/82/24/58/573822458.db2.gz KHAMPRJIMWRSNR-SNVBAGLBSA-N 1 2 168.284 2.314 10 30 AEEELO CC[C@H](C)[C@H](C#N)[NH2+]CC(C)C 41050068 573822697 /nfs/dbraw/zinc/82/26/97/573822697.db2.gz HTWPUQYOVUCFHP-UWVGGRQHSA-N 1 2 168.284 2.170 10 30 AEEELO CC[C@@H](C)[C@H](C#N)[NH2+]CC(C)C 41050067 573822795 /nfs/dbraw/zinc/82/27/95/573822795.db2.gz HTWPUQYOVUCFHP-ZJUUUORDSA-N 1 2 168.284 2.170 10 30 AEEELO CCCC[C@@H](C#N)[NH+]1CCCC1 41053498 573824435 /nfs/dbraw/zinc/82/44/35/573824435.db2.gz FXNBPILYOURPTI-JTQLQIEISA-N 1 2 166.268 2.165 10 30 AEEELO CCCC[C@@H](C#N)[NH2+][C@@H](C)CC 41053332 573824733 /nfs/dbraw/zinc/82/47/33/573824733.db2.gz BMFQVIOUHKWRMR-UWVGGRQHSA-N 1 2 168.284 2.457 10 30 AEEELO CC[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)C#N 43515395 573825627 /nfs/dbraw/zinc/82/56/27/573825627.db2.gz VRTLLXLFAAQWNZ-DCAQKATOSA-N 1 2 180.295 2.457 10 30 AEEELO CCCC[C@@H](C#N)[NH2+][C@H](C)CC 41053334 573825648 /nfs/dbraw/zinc/82/56/48/573825648.db2.gz BMFQVIOUHKWRMR-ZJUUUORDSA-N 1 2 168.284 2.457 10 30 AEEELO CCCC[C@H](C#N)[NH2+][C@@H](C)CC 41053333 573827050 /nfs/dbraw/zinc/82/70/50/573827050.db2.gz BMFQVIOUHKWRMR-VHSXEESVSA-N 1 2 168.284 2.457 10 30 AEEELO CCCCC[C@H](C)[NH2+][C@H](C)C#N 43515383 573827222 /nfs/dbraw/zinc/82/72/22/573827222.db2.gz JLENNJBEOCWEDP-VHSXEESVSA-N 1 2 168.284 2.457 10 30 AEEELO C[NH+](C)[C@H](C#N)C1CCCCCC1 84330171 573829477 /nfs/dbraw/zinc/82/94/77/573829477.db2.gz DQFNKSZOAVBCRU-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO CCCn1c[nH+]cc1/C=C(\C)C(C)=O 308446319 573829854 /nfs/dbraw/zinc/82/98/54/573829854.db2.gz OOOWCXMGWGLNOA-RMKNXTFCSA-N 1 2 192.262 2.285 10 30 AEEELO CCCCC[C@@H](C)[NH2+][C@@H](C)C#N 43515380 573829857 /nfs/dbraw/zinc/82/98/57/573829857.db2.gz JLENNJBEOCWEDP-ZJUUUORDSA-N 1 2 168.284 2.457 10 30 AEEELO CC[C@@H](C#N)[NH2+]CCCC(C)C 43540708 573834777 /nfs/dbraw/zinc/83/47/77/573834777.db2.gz MJOARPCFKFFRBL-JTQLQIEISA-N 1 2 168.284 2.314 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@H](CC)C(C)C 43541035 573834854 /nfs/dbraw/zinc/83/48/54/573834854.db2.gz FMODGCMCZHOWTN-VHSXEESVSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H](CC)C(C)C 43541033 573834904 /nfs/dbraw/zinc/83/49/04/573834904.db2.gz FMODGCMCZHOWTN-UWVGGRQHSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@H](C#N)[NH2+]CC1(C2CC2)CCC1 308764471 573834948 /nfs/dbraw/zinc/83/49/48/573834948.db2.gz ZQHKGAZQTVTPKN-LLVKDONJSA-N 1 2 192.306 2.458 10 30 AEEELO CC[C@H](C#N)[NH2+]CCC1CCCC1 43540371 573838469 /nfs/dbraw/zinc/83/84/69/573838469.db2.gz MKEHKJKHIYIMGM-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO CCC(CC)[NH2+][C@@H](C#N)CC 43539073 573838658 /nfs/dbraw/zinc/83/86/58/573838658.db2.gz UQHWNCYQYLKUEU-SECBINFHSA-N 1 2 154.257 2.067 10 30 AEEELO C[C@@H]1CCC[C@@H]([C@@H](C#N)[NH2+]C2CC2)C1 84343729 573840060 /nfs/dbraw/zinc/84/00/60/573840060.db2.gz CJCNJKRUVRAJMR-CKYFFXLPSA-N 1 2 192.306 2.457 10 30 AEEELO CC[C@@H](C#N)[N@H+](C)CCC(C)C 43556530 573845744 /nfs/dbraw/zinc/84/57/44/573845744.db2.gz JMTCGSOJXJFYJY-JTQLQIEISA-N 1 2 168.284 2.266 10 30 AEEELO CCC[N@@H+](C1CC1)[C@@H](C#N)CC 43556251 573844517 /nfs/dbraw/zinc/84/45/17/573844517.db2.gz UALOFDJLXZIQJU-SECBINFHSA-N 1 2 166.268 2.163 10 30 AEEELO CCC[N@H+](C1CC1)[C@@H](C#N)CC 43556251 573844522 /nfs/dbraw/zinc/84/45/22/573844522.db2.gz UALOFDJLXZIQJU-SECBINFHSA-N 1 2 166.268 2.163 10 30 AEEELO CCCCC[N@H+](C)[C@@H](C#N)CC 43556275 573845858 /nfs/dbraw/zinc/84/58/58/573845858.db2.gz YQTZDPJALDLORO-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO CCCCC[N@@H+](C)[C@@H](C#N)CC 43556275 573845861 /nfs/dbraw/zinc/84/58/61/573845861.db2.gz YQTZDPJALDLORO-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO Cc1ccc2[nH+]cc(CC#N)n2c1C 238536914 573846208 /nfs/dbraw/zinc/84/62/08/573846208.db2.gz MHWBHDLOPBOVJS-UHFFFAOYSA-N 1 2 185.230 2.017 10 30 AEEELO CC[C@@H](C#N)[N@@H+](C)CCC(C)C 43556530 573845750 /nfs/dbraw/zinc/84/57/50/573845750.db2.gz JMTCGSOJXJFYJY-JTQLQIEISA-N 1 2 168.284 2.266 10 30 AEEELO CCCC[N@H+](CC)[C@@H](C#N)CC 43556069 573849116 /nfs/dbraw/zinc/84/91/16/573849116.db2.gz KYMXXIPNJSORFP-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO CCCC[N@@H+](CC)[C@@H](C#N)CC 43556069 573849118 /nfs/dbraw/zinc/84/91/18/573849118.db2.gz KYMXXIPNJSORFP-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO CC[C@H](C#N)[N@H+](C)CCC(C)C 43556532 573849244 /nfs/dbraw/zinc/84/92/44/573849244.db2.gz JMTCGSOJXJFYJY-SNVBAGLBSA-N 1 2 168.284 2.266 10 30 AEEELO CC[C@H](C#N)[N@@H+](C)CCC(C)C 43556532 573849248 /nfs/dbraw/zinc/84/92/48/573849248.db2.gz JMTCGSOJXJFYJY-SNVBAGLBSA-N 1 2 168.284 2.266 10 30 AEEELO CCC[N@H+](CC)[C@@H](C#N)CC 43556244 573849266 /nfs/dbraw/zinc/84/92/66/573849266.db2.gz GRIRINCPIQVGKU-SECBINFHSA-N 1 2 154.257 2.020 10 30 AEEELO CCC[N@@H+](CC)[C@@H](C#N)CC 43556244 573849270 /nfs/dbraw/zinc/84/92/70/573849270.db2.gz GRIRINCPIQVGKU-SECBINFHSA-N 1 2 154.257 2.020 10 30 AEEELO CC[C@H](C#N)[N@@H+]1CCC(C)(C)C1 87254232 573853257 /nfs/dbraw/zinc/85/32/57/573853257.db2.gz ZGHIAKAKWIWAKQ-SECBINFHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H](C#N)[N@H+]1CCC(C)(C)C1 87254232 573853263 /nfs/dbraw/zinc/85/32/63/573853263.db2.gz ZGHIAKAKWIWAKQ-SECBINFHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1CCC[C@H](CCF)C1 689863039 573871440 /nfs/dbraw/zinc/87/14/40/573871440.db2.gz JDLKLHPEJLRUAT-MNOVXSKESA-N 1 2 198.285 2.360 10 30 AEEELO CC[C@@H](C#N)[N@H+]1CCC[C@H](CCF)C1 689863039 573871448 /nfs/dbraw/zinc/87/14/48/573871448.db2.gz JDLKLHPEJLRUAT-MNOVXSKESA-N 1 2 198.285 2.360 10 30 AEEELO CC[C@H](C#N)[N@@H+]1CCC[C@@H](CCF)C1 689863053 573874305 /nfs/dbraw/zinc/87/43/05/573874305.db2.gz JDLKLHPEJLRUAT-WDEREUQCSA-N 1 2 198.285 2.360 10 30 AEEELO CC[C@H](C#N)[N@H+]1CCC[C@@H](CCF)C1 689863053 573874310 /nfs/dbraw/zinc/87/43/10/573874310.db2.gz JDLKLHPEJLRUAT-WDEREUQCSA-N 1 2 198.285 2.360 10 30 AEEELO C=CC[C@@H](C)[C@H](O)c1c[nH+]cn1CC 715046966 573889745 /nfs/dbraw/zinc/88/97/45/573889745.db2.gz QJDQGHZPYXBASL-KOLCDFICSA-N 1 2 194.278 2.149 10 30 AEEELO CCC[C@@H]1CCC[N@@H+]([C@H](C)C#N)C1 306359240 573893511 /nfs/dbraw/zinc/89/35/11/573893511.db2.gz KZQPBVHPSVGLBG-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CCC[C@@H]1CCC[N@H+]([C@H](C)C#N)C1 306359240 573893515 /nfs/dbraw/zinc/89/35/15/573893515.db2.gz KZQPBVHPSVGLBG-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CCC[C@@H]1CCC[N@@H+]([C@@H](C)C#N)C1 306359245 573893636 /nfs/dbraw/zinc/89/36/36/573893636.db2.gz KZQPBVHPSVGLBG-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CCC[C@@H]1CCC[N@H+]([C@@H](C)C#N)C1 306359245 573893643 /nfs/dbraw/zinc/89/36/43/573893643.db2.gz KZQPBVHPSVGLBG-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CCC[C@H]1CCC[N@@H+]([C@@H](C)C#N)C1 306359244 573893731 /nfs/dbraw/zinc/89/37/31/573893731.db2.gz KZQPBVHPSVGLBG-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO CCC[C@H]1CCC[N@H+]([C@@H](C)C#N)C1 306359244 573893737 /nfs/dbraw/zinc/89/37/37/573893737.db2.gz KZQPBVHPSVGLBG-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO C=CC[C@@H](C)[C@@H](O)c1c[nH+]cn1CC 715046970 573895158 /nfs/dbraw/zinc/89/51/58/573895158.db2.gz QJDQGHZPYXBASL-MWLCHTKSSA-N 1 2 194.278 2.149 10 30 AEEELO CC[C@H](C)[NH2+][C@@](C)(C#N)C1(C)CC1 87364370 573896760 /nfs/dbraw/zinc/89/67/60/573896760.db2.gz ILRFMEOANWFIGN-ONGXEEELSA-N 1 2 180.295 2.457 10 30 AEEELO CC1(C[C@@H]([NH3+])C#N)CCCCC1 238174189 573898038 /nfs/dbraw/zinc/89/80/38/573898038.db2.gz RGTYZPIRNWFPJA-SECBINFHSA-N 1 2 166.268 2.198 10 30 AEEELO CC(C)=[NH+]C[C@H](O)c1ccccc1 238175515 573900360 /nfs/dbraw/zinc/90/03/60/573900360.db2.gz IQOXCLVFQUJQIH-NSHDSACASA-N 1 2 177.247 2.201 10 30 AEEELO C=CC[C@@H](C)[C@H](O)c1[nH]c(C)c(C)[nH+]1 715055777 573904193 /nfs/dbraw/zinc/90/41/93/573904193.db2.gz YTBBERPFYGNCQA-XCBNKYQSSA-N 1 2 194.278 2.272 10 30 AEEELO C=CC[C@@H](C)[C@@H](O)c1[nH]c(C)c(C)[nH+]1 715055775 573904572 /nfs/dbraw/zinc/90/45/72/573904572.db2.gz YTBBERPFYGNCQA-GMSGAONNSA-N 1 2 194.278 2.272 10 30 AEEELO CCCCC[N@H+](C)[C@@H](C)C#N 44427515 573904761 /nfs/dbraw/zinc/90/47/61/573904761.db2.gz ZTGJHGCEIPNXCZ-VIFPVBQESA-N 1 2 154.257 2.020 10 30 AEEELO CCCCC[N@@H+](C)[C@@H](C)C#N 44427515 573904766 /nfs/dbraw/zinc/90/47/66/573904766.db2.gz ZTGJHGCEIPNXCZ-VIFPVBQESA-N 1 2 154.257 2.020 10 30 AEEELO C=CC[C@H](C)[C@H](O)c1[nH]c(C)c(C)[nH+]1 715055778 573906589 /nfs/dbraw/zinc/90/65/89/573906589.db2.gz YTBBERPFYGNCQA-XVKPBYJWSA-N 1 2 194.278 2.272 10 30 AEEELO Cc1ccc2nccc([C@@H]([NH3+])C#N)c2c1 259581354 573917016 /nfs/dbraw/zinc/91/70/16/573917016.db2.gz KGZBTIHLSJFSNL-NSHDSACASA-N 1 2 197.241 2.067 10 30 AEEELO N#CCCCCSCc1c[nH+]c[nH]1 238543993 573917326 /nfs/dbraw/zinc/91/73/26/573917326.db2.gz NIPLUNUNOPTVCD-UHFFFAOYSA-N 1 2 195.291 2.337 10 30 AEEELO N#CCCCCSCc1c[nH]c[nH+]1 238543993 573917332 /nfs/dbraw/zinc/91/73/32/573917332.db2.gz NIPLUNUNOPTVCD-UHFFFAOYSA-N 1 2 195.291 2.337 10 30 AEEELO N#C[C@@H]([NH3+])c1ccc2c(c1)CCCC2 259008362 573920576 /nfs/dbraw/zinc/92/05/76/573920576.db2.gz HLZAEBHDAHQMBB-GFCCVEGCSA-N 1 2 186.258 2.089 10 30 AEEELO C[NH2+][C@H](CC#N)c1ccc(F)c(F)c1 259582390 573920951 /nfs/dbraw/zinc/92/09/51/573920951.db2.gz XHMUOOHJKDMDSO-SNVBAGLBSA-N 1 2 196.200 2.139 10 30 AEEELO C[NH2+][C@@H](C#N)CC1CCCCC1 87473573 573926442 /nfs/dbraw/zinc/92/64/42/573926442.db2.gz OOISKVHYHLJZDO-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO N#Cc1ccc2c(c1)SC(=O)C2[NH3+] 306812932 573932348 /nfs/dbraw/zinc/93/23/48/573932348.db2.gz AAHWKIPDDOVJKM-UHFFFAOYSA-N 1 2 190.227 2.061 10 30 AEEELO CC(C)c1[nH]c2c([nH+]1)CC[C@H]2C#N 259585350 573937215 /nfs/dbraw/zinc/93/72/15/573937215.db2.gz FOIGSWLVSYKLQH-ZETCQYMHSA-N 1 2 175.235 2.086 10 30 AEEELO C[NH+](C)[C@H](CC#N)c1ccc(F)cc1 259246551 573944495 /nfs/dbraw/zinc/94/44/95/573944495.db2.gz BJGAAOKXHRBRFK-LLVKDONJSA-N 1 2 192.237 2.342 10 30 AEEELO CC[C@@H](C#N)[N@H+](C)CC(C)(C)C 45073594 573944581 /nfs/dbraw/zinc/94/45/81/573944581.db2.gz JOEUPMVAJDBPHC-VIFPVBQESA-N 1 2 168.284 2.266 10 30 AEEELO CC[C@@H](C#N)[N@@H+](C)CC(C)(C)C 45073594 573944588 /nfs/dbraw/zinc/94/45/88/573944588.db2.gz JOEUPMVAJDBPHC-VIFPVBQESA-N 1 2 168.284 2.266 10 30 AEEELO CCCCC[N@@H+](CC#N)CCC 45092582 573953316 /nfs/dbraw/zinc/95/33/16/573953316.db2.gz GYUGSTOISHTAMY-UHFFFAOYSA-N 1 2 168.284 2.412 10 30 AEEELO CCCCC[N@H+](CC#N)CCC 45092582 573953321 /nfs/dbraw/zinc/95/33/21/573953321.db2.gz GYUGSTOISHTAMY-UHFFFAOYSA-N 1 2 168.284 2.412 10 30 AEEELO CC[C@@H](CC#N)[N@H+](C)Cc1ccoc1 42448233 573953546 /nfs/dbraw/zinc/95/35/46/573953546.db2.gz JXPNMTLEEZUCDI-NSHDSACASA-N 1 2 192.262 2.404 10 30 AEEELO CC[C@@H](CC#N)[N@@H+](C)Cc1ccoc1 42448233 573953549 /nfs/dbraw/zinc/95/35/49/573953549.db2.gz JXPNMTLEEZUCDI-NSHDSACASA-N 1 2 192.262 2.404 10 30 AEEELO CCC[N@@H+](CC#N)CCC(C)C 45092647 573953586 /nfs/dbraw/zinc/95/35/86/573953586.db2.gz OYMFWANZGOMYEL-UHFFFAOYSA-N 1 2 168.284 2.268 10 30 AEEELO CCC[N@H+](CC#N)CCC(C)C 45092647 573953590 /nfs/dbraw/zinc/95/35/90/573953590.db2.gz OYMFWANZGOMYEL-UHFFFAOYSA-N 1 2 168.284 2.268 10 30 AEEELO CC[C@H](CC#N)[N@H+](CC)C[C@@H](C)C#N 42447141 573953826 /nfs/dbraw/zinc/95/38/26/573953826.db2.gz ZDYBYPCGLBNXQD-WDEREUQCSA-N 1 2 193.294 2.160 10 30 AEEELO CC[C@H](CC#N)[N@@H+](CC)C[C@@H](C)C#N 42447141 573953828 /nfs/dbraw/zinc/95/38/28/573953828.db2.gz ZDYBYPCGLBNXQD-WDEREUQCSA-N 1 2 193.294 2.160 10 30 AEEELO C[NH+](C)[C@@]1(C#N)CCC[C@H](C2CC2)C1 81648099 573954030 /nfs/dbraw/zinc/95/40/30/573954030.db2.gz LVEZCWZQERRLOB-RYUDHWBXSA-N 1 2 192.306 2.411 10 30 AEEELO CCC[NH2+][C@@](C)(C#N)CCOC(C)C 45208285 573954059 /nfs/dbraw/zinc/95/40/59/573954059.db2.gz DBXXOFCEARIZGE-LLVKDONJSA-N 1 2 198.310 2.083 10 30 AEEELO CCCCCC[N@H+](C)[C@H](C)C#N 45144118 573954593 /nfs/dbraw/zinc/95/45/93/573954593.db2.gz JHASQXPRLNUMLR-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO CCCCCC[N@@H+](C)[C@H](C)C#N 45144118 573954596 /nfs/dbraw/zinc/95/45/96/573954596.db2.gz JHASQXPRLNUMLR-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO C[NH+](C)[C@]1(C#N)CCC[C@H](C2CC2)C1 81648095 573954621 /nfs/dbraw/zinc/95/46/21/573954621.db2.gz LVEZCWZQERRLOB-NWDGAFQWSA-N 1 2 192.306 2.411 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCC[C@H](C2CC2)C1 81642432 573954671 /nfs/dbraw/zinc/95/46/71/573954671.db2.gz BXAQIRPHGPFWLF-RYUDHWBXSA-N 1 2 192.306 2.458 10 30 AEEELO C[NH2+][C@@]1(C#N)CCC[C@H](C2CC2)C1 81642416 573954690 /nfs/dbraw/zinc/95/46/90/573954690.db2.gz XZAAKRREVXONSH-QWRGUYRKSA-N 1 2 178.279 2.068 10 30 AEEELO N#C[C@H]([NH2+]C1CCCC1)C1CCC1 87585283 573954825 /nfs/dbraw/zinc/95/48/25/573954825.db2.gz VKCJCLZDHCYNOC-NSHDSACASA-N 1 2 178.279 2.211 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCC[C@@H](C2CC2)C1 81642437 573954856 /nfs/dbraw/zinc/95/48/56/573954856.db2.gz BXAQIRPHGPFWLF-NEPJUHHUSA-N 1 2 192.306 2.458 10 30 AEEELO C[NH+](C)[C@@]1(C#N)CCC[C@@H](C2CC2)C1 81648103 573954910 /nfs/dbraw/zinc/95/49/10/573954910.db2.gz LVEZCWZQERRLOB-NEPJUHHUSA-N 1 2 192.306 2.411 10 30 AEEELO CC[C@@H](CC#N)[N@H+](CC)C[C@@H](C)C#N 42447139 573955187 /nfs/dbraw/zinc/95/51/87/573955187.db2.gz ZDYBYPCGLBNXQD-QWRGUYRKSA-N 1 2 193.294 2.160 10 30 AEEELO CC[C@@H](CC#N)[N@@H+](CC)C[C@@H](C)C#N 42447139 573955193 /nfs/dbraw/zinc/95/51/93/573955193.db2.gz ZDYBYPCGLBNXQD-QWRGUYRKSA-N 1 2 193.294 2.160 10 30 AEEELO C[C@H](CC#N)[N@H+](C)Cc1ccoc1 42448269 573955282 /nfs/dbraw/zinc/95/52/82/573955282.db2.gz CVVHFJJGTIXBHJ-SECBINFHSA-N 1 2 178.235 2.014 10 30 AEEELO C[C@H](CC#N)[N@@H+](C)Cc1ccoc1 42448269 573955287 /nfs/dbraw/zinc/95/52/87/573955287.db2.gz CVVHFJJGTIXBHJ-SECBINFHSA-N 1 2 178.235 2.014 10 30 AEEELO CCCCCOCC[C@@](C)(C#N)[NH2+]C 45213593 573957247 /nfs/dbraw/zinc/95/72/47/573957247.db2.gz PFGNXVPGXMHHNR-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO N#C[C@H](C1CCC1)[NH+]1CCCCC1 87585773 573957516 /nfs/dbraw/zinc/95/75/16/573957516.db2.gz NPKFHYKQGSZTFD-LLVKDONJSA-N 1 2 178.279 2.165 10 30 AEEELO CCC[NH2+][C@@](C)(C#N)CCOCCC 45213401 573957907 /nfs/dbraw/zinc/95/79/07/573957907.db2.gz QOXFTZWXSKTZKJ-LLVKDONJSA-N 1 2 198.310 2.085 10 30 AEEELO CCCCCOCC[C@](C)(C#N)[NH2+]C 45213596 573958688 /nfs/dbraw/zinc/95/86/88/573958688.db2.gz PFGNXVPGXMHHNR-LLVKDONJSA-N 1 2 198.310 2.085 10 30 AEEELO CCC(C)(C)OCC[C@](C)(C#N)[NH2+]C 45207815 573962407 /nfs/dbraw/zinc/96/24/07/573962407.db2.gz CZQBGKOAYWIGLV-LLVKDONJSA-N 1 2 198.310 2.083 10 30 AEEELO CSCC[C@](C)(C#N)[NH2+]C(C)C 45220409 573962901 /nfs/dbraw/zinc/96/29/01/573962901.db2.gz GBMCBAVUHFSHOW-SECBINFHSA-N 1 2 186.324 2.020 10 30 AEEELO CCC(C)(C)OCC[C@@](C)(C#N)[NH2+]C 45207814 573963042 /nfs/dbraw/zinc/96/30/42/573963042.db2.gz CZQBGKOAYWIGLV-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO CC[C@@H](CC#N)[N@H+](CCC#N)C(C)C 42528740 573967343 /nfs/dbraw/zinc/96/73/43/573967343.db2.gz BMRPVRICZUPKRF-NSHDSACASA-N 1 2 193.294 2.303 10 30 AEEELO CC[C@@H](CC#N)[N@@H+](CCC#N)C(C)C 42528740 573967348 /nfs/dbraw/zinc/96/73/48/573967348.db2.gz BMRPVRICZUPKRF-NSHDSACASA-N 1 2 193.294 2.303 10 30 AEEELO CCC[NH+]=C(C)Nc1ccccn1 238219579 573967411 /nfs/dbraw/zinc/96/74/11/573967411.db2.gz OPJFWYYDHVKGBS-UHFFFAOYSA-N 1 2 177.251 2.322 10 30 AEEELO CC[C@H](CC#N)[N@H+](CCC#N)C(C)C 42528741 573967937 /nfs/dbraw/zinc/96/79/37/573967937.db2.gz BMRPVRICZUPKRF-LLVKDONJSA-N 1 2 193.294 2.303 10 30 AEEELO CC[C@H](CC#N)[N@@H+](CCC#N)C(C)C 42528741 573967940 /nfs/dbraw/zinc/96/79/40/573967940.db2.gz BMRPVRICZUPKRF-LLVKDONJSA-N 1 2 193.294 2.303 10 30 AEEELO CC[C@H](C)OCCC[C@](C)(C#N)[NH2+]C 45330874 573967949 /nfs/dbraw/zinc/96/79/49/573967949.db2.gz SXOKKUGGEIPGBM-WDEREUQCSA-N 1 2 198.310 2.083 10 30 AEEELO CCCCCC[C@H](C)OC[C@@H]([NH3+])C#N 45323968 573972224 /nfs/dbraw/zinc/97/22/24/573972224.db2.gz FYOILYZFOPGBJZ-QWRGUYRKSA-N 1 2 198.310 2.213 10 30 AEEELO CCCC[C@@H](CC)COC[C@@H]([NH3+])C#N 45324549 573974951 /nfs/dbraw/zinc/97/49/51/573974951.db2.gz QZDKVXXOXQUXLS-MNOVXSKESA-N 1 2 198.310 2.070 10 30 AEEELO C#CCCC[C@@H]([NH2+]N)[C@H](C)CCC 161016958 573975020 /nfs/dbraw/zinc/97/50/20/573975020.db2.gz FFSKNLYOYSMHJG-GHMZBOCLSA-N 1 2 182.311 2.058 10 30 AEEELO CC1(C)[C@H]2CC[C@](C)(C2)[C@@]1([NH3+])C#N 238229161 573975162 /nfs/dbraw/zinc/97/51/62/573975162.db2.gz IBUJRYCPKJCBBA-JMJZKYOTSA-N 1 2 178.279 2.054 10 30 AEEELO CCCCCC[C@@H](C)OC[C@@H]([NH3+])C#N 45323965 573975796 /nfs/dbraw/zinc/97/57/96/573975796.db2.gz FYOILYZFOPGBJZ-MNOVXSKESA-N 1 2 198.310 2.213 10 30 AEEELO CC[NH2+][C@@](C)(C#N)CCCSC 45366495 573976232 /nfs/dbraw/zinc/97/62/32/573976232.db2.gz GKLSHKXDRDWXJY-SECBINFHSA-N 1 2 186.324 2.021 10 30 AEEELO C[NH2+][C@](C)(C#N)CCCOC(C)(C)C 45324431 573976280 /nfs/dbraw/zinc/97/62/80/573976280.db2.gz SKWCQRHSSFUZGH-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO C[N@@H+]1CCc2ccccc2[C@@H]1S 259259047 573986321 /nfs/dbraw/zinc/98/63/21/573986321.db2.gz APTLCWVETXWEQC-JTQLQIEISA-N 1 2 179.288 2.103 10 30 AEEELO C[N@H+]1CCc2ccccc2[C@@H]1S 259259047 573986323 /nfs/dbraw/zinc/98/63/23/573986323.db2.gz APTLCWVETXWEQC-JTQLQIEISA-N 1 2 179.288 2.103 10 30 AEEELO FC1(F)CCC[N@H+](CCCS)C1 259259122 573989363 /nfs/dbraw/zinc/98/93/63/573989363.db2.gz AQEWMQKTCVVHLD-UHFFFAOYSA-N 1 2 195.278 2.037 10 30 AEEELO FC1(F)CCC[N@@H+](CCCS)C1 259259122 573989366 /nfs/dbraw/zinc/98/93/66/573989366.db2.gz AQEWMQKTCVVHLD-UHFFFAOYSA-N 1 2 195.278 2.037 10 30 AEEELO CC[C@@H](C#N)[NH2+]C[C@H]1CC=CCC1 45629531 573994038 /nfs/dbraw/zinc/99/40/38/573994038.db2.gz XSQGNYQFEUNKBP-QWRGUYRKSA-N 1 2 178.279 2.234 10 30 AEEELO CC[C@H](C#N)[NH2+]C[C@H]1CC=CCC1 45629532 573994712 /nfs/dbraw/zinc/99/47/12/573994712.db2.gz XSQGNYQFEUNKBP-WDEREUQCSA-N 1 2 178.279 2.234 10 30 AEEELO CC[C@H](C#N)[NH2+]C[C@@H]1CC=CCC1 45629534 573994849 /nfs/dbraw/zinc/99/48/49/573994849.db2.gz XSQGNYQFEUNKBP-GHMZBOCLSA-N 1 2 178.279 2.234 10 30 AEEELO C#Cc1cc(CC)[nH+]c(CC)c1 209770209 574004732 /nfs/dbraw/zinc/00/47/32/574004732.db2.gz AQBSUEFEIMGEPE-UHFFFAOYSA-N 1 2 159.232 2.188 10 30 AEEELO CC(C)C[N@H+](CCC#N)C[C@@H](C)C#N 48323237 574005314 /nfs/dbraw/zinc/00/53/14/574005314.db2.gz GSPUMKVKVUEJLP-NSHDSACASA-N 1 2 193.294 2.018 10 30 AEEELO CC(C)C[N@@H+](CCC#N)C[C@@H](C)C#N 48323237 574005320 /nfs/dbraw/zinc/00/53/20/574005320.db2.gz GSPUMKVKVUEJLP-NSHDSACASA-N 1 2 193.294 2.018 10 30 AEEELO N#CC[C@H]([NH3+])c1cc2ccccc2[nH]1 104497884 574013001 /nfs/dbraw/zinc/01/30/01/574013001.db2.gz ANEPYFBEZJKIMX-VIFPVBQESA-N 1 2 185.230 2.081 10 30 AEEELO N#CC[C@@H]([NH3+])c1cc2ccccc2[nH]1 104497878 574015001 /nfs/dbraw/zinc/01/50/01/574015001.db2.gz ANEPYFBEZJKIMX-SECBINFHSA-N 1 2 185.230 2.081 10 30 AEEELO Cc1ccc([C@@H](S)[NH+](C)C)cc1 259277810 574021557 /nfs/dbraw/zinc/02/15/57/574021557.db2.gz CGYOHNKAADXESJ-SNVBAGLBSA-N 1 2 181.304 2.485 10 30 AEEELO C#CCCNc1cc[nH+]c2ccncc12 308826133 574025096 /nfs/dbraw/zinc/02/50/96/574025096.db2.gz HYVJBKWWNDZBJK-UHFFFAOYSA-N 1 2 197.241 2.065 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCC(C)(C)C1 87772644 574027707 /nfs/dbraw/zinc/02/77/07/574027707.db2.gz JGCGIWGGUBPSCD-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO CC1(C)CC[C@](C#N)([NH2+]CC2CC2)C1 87772683 574027938 /nfs/dbraw/zinc/02/79/38/574027938.db2.gz SYADDWKSNMLKSJ-LBPRGKRZSA-N 1 2 192.306 2.458 10 30 AEEELO CC1(C)CC[C@](C#N)([NH2+]C2CC2)C1 87772649 574028194 /nfs/dbraw/zinc/02/81/94/574028194.db2.gz URJFDACBOIWCAA-NSHDSACASA-N 1 2 178.279 2.211 10 30 AEEELO CCC[NH2+][C@@]1(C#N)CCC(C)(C)C1 87772645 574028246 /nfs/dbraw/zinc/02/82/46/574028246.db2.gz JGCGIWGGUBPSCD-NSHDSACASA-N 1 2 180.295 2.458 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CCC(C)(C)C1 87772646 574028374 /nfs/dbraw/zinc/02/83/74/574028374.db2.gz TZBKIVUIKKTGLY-LLVKDONJSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C#N)[C@@H](c1cc[nH]c1)[NH+](C)C 259281866 574029128 /nfs/dbraw/zinc/02/91/28/574029128.db2.gz VBLBYSXUVWDELB-ONGXEEELSA-N 1 2 191.278 2.167 10 30 AEEELO CC[C@H](C#N)[C@@H](c1cc[nH]c1)[NH+](C)C 259281860 574029344 /nfs/dbraw/zinc/02/93/44/574029344.db2.gz VBLBYSXUVWDELB-KOLCDFICSA-N 1 2 191.278 2.167 10 30 AEEELO C[NH+](C)[C@]1(C#N)CCC(C)(C)C1 87773382 574029461 /nfs/dbraw/zinc/02/94/61/574029461.db2.gz RERWDZBOKYFJJX-SNVBAGLBSA-N 1 2 166.268 2.020 10 30 AEEELO C[NH+](C)[C@@]1(C#N)CCC(C)(C)C1 87773383 574029781 /nfs/dbraw/zinc/02/97/81/574029781.db2.gz RERWDZBOKYFJJX-JTQLQIEISA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H]1CC[C@@H](CC)C1 1173275739 761242701 /nfs/dbraw/zinc/24/27/01/761242701.db2.gz SWEJXWXPHORMDU-OUAUKWLOSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H]1CC[C@H]([NH2+][C@@H](C#N)CC)C1 1173275737 761247199 /nfs/dbraw/zinc/24/71/99/761247199.db2.gz SWEJXWXPHORMDU-MXWKQRLJSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H]1CC[C@@H]([NH2+][C@@H](C#N)CC)C1 1173275735 761250083 /nfs/dbraw/zinc/25/00/83/761250083.db2.gz SWEJXWXPHORMDU-GMTAPVOTSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@H]1CC[C@@H](CC)C1 1173275741 761252763 /nfs/dbraw/zinc/25/27/63/761252763.db2.gz SWEJXWXPHORMDU-VWYCJHECSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H]1CC[C@@H]([N@H+](C)[C@@H](C)C#N)C1 1173283863 761260579 /nfs/dbraw/zinc/26/05/79/761260579.db2.gz OCWYAXGYYXFLCL-HBNTYKKESA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@@H]1CC[C@@H]([N@@H+](C)[C@@H](C)C#N)C1 1173283863 761260604 /nfs/dbraw/zinc/26/06/04/761260604.db2.gz OCWYAXGYYXFLCL-HBNTYKKESA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@@H]1CC[C@H]([N@H+](C)[C@H](C)C#N)C1 1173283864 761260758 /nfs/dbraw/zinc/26/07/58/761260758.db2.gz OCWYAXGYYXFLCL-MXWKQRLJSA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@@H]1CC[C@H]([N@@H+](C)[C@H](C)C#N)C1 1173283864 761260773 /nfs/dbraw/zinc/26/07/73/761260773.db2.gz OCWYAXGYYXFLCL-MXWKQRLJSA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@@H]1CC[C@H]([N@H+](C)[C@@H](C)C#N)C1 1173283861 761263713 /nfs/dbraw/zinc/26/37/13/761263713.db2.gz OCWYAXGYYXFLCL-AXFHLTTASA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@@H]1CC[C@H]([N@@H+](C)[C@@H](C)C#N)C1 1173283861 761263733 /nfs/dbraw/zinc/26/37/33/761263733.db2.gz OCWYAXGYYXFLCL-AXFHLTTASA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@@H]1CC[C@@H]([N@H+](C)[C@H](C)C#N)C1 1173283862 761266565 /nfs/dbraw/zinc/26/65/65/761266565.db2.gz OCWYAXGYYXFLCL-GMTAPVOTSA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@@H]1CC[C@@H]([N@@H+](C)[C@H](C)C#N)C1 1173283862 761266573 /nfs/dbraw/zinc/26/65/73/761266573.db2.gz OCWYAXGYYXFLCL-GMTAPVOTSA-N 1 2 180.295 2.409 10 30 AEEELO C=C(C)C[N@@H+](C)Cc1ncccc1F 1182979444 761539082 /nfs/dbraw/zinc/53/90/82/761539082.db2.gz YPWZFORDXYJCGL-UHFFFAOYSA-N 1 2 194.253 2.229 10 30 AEEELO C=C(C)C[N@H+](C)Cc1ncccc1F 1182979444 761539095 /nfs/dbraw/zinc/53/90/95/761539095.db2.gz YPWZFORDXYJCGL-UHFFFAOYSA-N 1 2 194.253 2.229 10 30 AEEELO C=CCCCC[NH+]1CC(C)(F)C1 1209201835 762288841 /nfs/dbraw/zinc/28/88/41/762288841.db2.gz UTPLIAYIDOUXOO-UHFFFAOYSA-N 1 2 171.259 2.387 10 30 AEEELO C=CCCCC[NH+]1C[C@@H](F)[C@H](F)C1 1209201877 762289684 /nfs/dbraw/zinc/28/96/84/762289684.db2.gz XPGOQBXVDUFFCV-NXEZZACHSA-N 1 2 189.249 2.335 10 30 AEEELO C=CCCCC[N@@H+]1CCC[C@H]1C#N 1209201787 762290164 /nfs/dbraw/zinc/29/01/64/762290164.db2.gz SNCFLXDXFIAHMI-NSHDSACASA-N 1 2 178.279 2.331 10 30 AEEELO C=CCCCC[N@H+]1CCC[C@H]1C#N 1209201787 762290171 /nfs/dbraw/zinc/29/01/71/762290171.db2.gz SNCFLXDXFIAHMI-NSHDSACASA-N 1 2 178.279 2.331 10 30 AEEELO C=CCCCC[N@@H+]1CCCC(=O)C1 1209205008 762290342 /nfs/dbraw/zinc/29/03/42/762290342.db2.gz OMZLWNASUKQMFC-UHFFFAOYSA-N 1 2 181.279 2.008 10 30 AEEELO C=CCCCC[N@H+]1CCCC(=O)C1 1209205008 762290346 /nfs/dbraw/zinc/29/03/46/762290346.db2.gz OMZLWNASUKQMFC-UHFFFAOYSA-N 1 2 181.279 2.008 10 30 AEEELO C=CCCCC[N@H+]1C[C@H](F)[C@H](F)C1 1209201876 762291482 /nfs/dbraw/zinc/29/14/82/762291482.db2.gz XPGOQBXVDUFFCV-AOOOYVTPSA-N 1 2 189.249 2.335 10 30 AEEELO C=CCCCC[N@@H+]1C[C@H](F)[C@H](F)C1 1209201876 762291488 /nfs/dbraw/zinc/29/14/88/762291488.db2.gz XPGOQBXVDUFFCV-AOOOYVTPSA-N 1 2 189.249 2.335 10 30 AEEELO N#CCCCC[NH2+]c1ccc(O)cc1 34306308 1169067864 /nfs/dbraw/zinc/06/78/64/1169067864.db2.gz KAOPDNLLCGCWQP-UHFFFAOYSA-N 1 2 190.246 2.498 10 30 AEEELO CCC[C@](C)(C#N)[NH2+][C@H](C)CC 38064385 1169077093 /nfs/dbraw/zinc/07/70/93/1169077093.db2.gz XDQIRRPXJZHDCQ-NXEZZACHSA-N 1 2 168.284 2.457 10 30 AEEELO CC[C@H](C)[NH2+][C@@](C)(C#N)CC 38064401 1169077273 /nfs/dbraw/zinc/07/72/73/1169077273.db2.gz ADYUXBBODNHTRV-DTWKUNHWSA-N 1 2 154.257 2.067 10 30 AEEELO CC[C@@H](C)[NH2+][C@@H](C#N)CC(C)C 38064718 1169077749 /nfs/dbraw/zinc/07/77/49/1169077749.db2.gz GWRPGTALIKVTHR-NXEZZACHSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@@H](C)[NH2+]C(C#N)(CC)CC 38064344 1169077770 /nfs/dbraw/zinc/07/77/70/1169077770.db2.gz FVQOKWOIUMJBEL-SECBINFHSA-N 1 2 168.284 2.457 10 30 AEEELO CC[C@@H](C)[NH2+][C@H](C#N)CC(C)C 38064716 1169077792 /nfs/dbraw/zinc/07/77/92/1169077792.db2.gz GWRPGTALIKVTHR-ZJUUUORDSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@@H](C)[NH2+][C@](C)(C#N)CC 38064398 1169078493 /nfs/dbraw/zinc/07/84/93/1169078493.db2.gz ADYUXBBODNHTRV-BDAKNGLRSA-N 1 2 154.257 2.067 10 30 AEEELO CC[C@H](C)[NH2+][C@H](C#N)CC(C)C 38064717 1169078742 /nfs/dbraw/zinc/07/87/42/1169078742.db2.gz GWRPGTALIKVTHR-UWVGGRQHSA-N 1 2 168.284 2.313 10 30 AEEELO CCC[C@](C)(C#N)[NH2+][C@@H](C)CC 38064383 1169078953 /nfs/dbraw/zinc/07/89/53/1169078953.db2.gz XDQIRRPXJZHDCQ-VHSXEESVSA-N 1 2 168.284 2.457 10 30 AEEELO CC[C@H](C)[NH2+]C(C#N)(CC)CC 38064345 1169079062 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168.284 2.457 10 30 AEEELO CC[C@H](C)[NH2+][C@@H](C#N)CC(C)C 38064719 1169081678 /nfs/dbraw/zinc/08/16/78/1169081678.db2.gz GWRPGTALIKVTHR-VHSXEESVSA-N 1 2 168.284 2.313 10 30 AEEELO CC(C)CC[N@@H+]1CCC[C@H]1C#N 79808288 1169103256 /nfs/dbraw/zinc/10/32/56/1169103256.db2.gz KSAXDUYJXBEUQV-JTQLQIEISA-N 1 2 166.268 2.020 10 30 AEEELO CC(C)CC[N@H+]1CCC[C@H]1C#N 79808288 1169103262 /nfs/dbraw/zinc/10/32/62/1169103262.db2.gz KSAXDUYJXBEUQV-JTQLQIEISA-N 1 2 166.268 2.020 10 30 AEEELO N#Cc1cc(-c2[nH]cc[nH+]2)ccc1F 104399667 1169140003 /nfs/dbraw/zinc/14/00/03/1169140003.db2.gz ANDIMSSPXUMEIB-UHFFFAOYSA-N 1 2 187.177 2.087 10 30 AEEELO C=CC[NH2+]Cc1nc(C(C)(C)C)co1 724438582 673935824 /nfs/dbraw/zinc/93/58/24/673935824.db2.gz PMDYFXULSTYMBT-UHFFFAOYSA-N 1 2 194.278 2.248 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H]1CCC(C)(C)C1 128996284 1169177647 /nfs/dbraw/zinc/17/76/47/1169177647.db2.gz DWPWYDCQJBDPMM-ZJUUUORDSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H]1CCC(C)(C)C1 128995682 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260977536 1169452881 /nfs/dbraw/zinc/45/28/81/1169452881.db2.gz MLDNPDXZTOOMAD-UHFFFAOYSA-N 1 2 178.279 2.022 10 30 AEEELO Cn1c[nH+]cc1-c1ccc(CC#N)cc1 261152796 1169453768 /nfs/dbraw/zinc/45/37/68/1169453768.db2.gz SPAWIWXFQREIDF-UHFFFAOYSA-N 1 2 197.241 2.153 10 30 AEEELO Cn1c[nH+]cc1-c1ccccc1CC#N 261110054 1169453874 /nfs/dbraw/zinc/45/38/74/1169453874.db2.gz FQVHUGDPEMUQBU-UHFFFAOYSA-N 1 2 197.241 2.153 10 30 AEEELO Cn1c[nH+]cc1-c1cccc(CC#N)c1 261172899 1169454268 /nfs/dbraw/zinc/45/42/68/1169454268.db2.gz ZHAOSCKSYANZCL-UHFFFAOYSA-N 1 2 197.241 2.153 10 30 AEEELO Cc1cc(C)c(CCC#N)c[nH+]1 261142419 1169455891 /nfs/dbraw/zinc/45/58/91/1169455891.db2.gz OQVOUELLARCODG-UHFFFAOYSA-N 1 2 160.220 2.155 10 30 AEEELO CCC(CC)[NH2+][C@@](C)(C#N)CC 379298681 1169565810 /nfs/dbraw/zinc/56/58/10/1169565810.db2.gz KASQSIRFYKVXEO-SNVBAGLBSA-N 1 2 168.284 2.457 10 30 AEEELO CCC(CC)[NH2+][C@](C)(C#N)CC 379298680 1169566237 /nfs/dbraw/zinc/56/62/37/1169566237.db2.gz KASQSIRFYKVXEO-JTQLQIEISA-N 1 2 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571756129 /nfs/dbraw/zinc/75/61/29/571756129.db2.gz SRGMEJXGWGRBSB-CMPLNLGQSA-N 1 2 192.306 2.411 10 30 AEEELO N#CCc1c[nH+]cc2c1CCCCC2 214458469 571756592 /nfs/dbraw/zinc/75/65/92/571756592.db2.gz GJFASWVQSMMOFT-UHFFFAOYSA-N 1 2 186.258 2.417 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@H]1CCC[C@@H]1C 70829728 571762378 /nfs/dbraw/zinc/76/23/78/571762378.db2.gz WKOUKILGKNDWHK-GUBZILKMSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H]1CCC[C@@H]1C 70829718 571762535 /nfs/dbraw/zinc/76/25/35/571762535.db2.gz WKOUKILGKNDWHK-LPEHRKFASA-N 1 2 166.268 2.067 10 30 AEEELO C=CCN(CC=C)c1cccc[nH+]1 113255391 571767129 /nfs/dbraw/zinc/76/71/29/571767129.db2.gz AOLCGYKUKJGCFU-UHFFFAOYSA-N 1 2 174.247 2.260 10 30 AEEELO C/C(=C/Cl)C[N@@H+]1CCC[C@@H](C#N)C1 379300364 571771200 /nfs/dbraw/zinc/77/12/00/571771200.db2.gz MBKXZQYEECUSJA-BSKOKIOFSA-N 1 2 198.697 2.365 10 30 AEEELO C/C(=C/Cl)C[N@H+]1CCC[C@@H](C#N)C1 379300364 571771202 /nfs/dbraw/zinc/77/12/02/571771202.db2.gz MBKXZQYEECUSJA-BSKOKIOFSA-N 1 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/nfs/dbraw/zinc/96/08/55/571960855.db2.gz RNEDNBIMHMGATE-UHFFFAOYSA-N 1 2 185.230 2.017 10 30 AEEELO Cc1[nH+]c2ccccn2c1[C@@H](C)C#N 31915669 571960958 /nfs/dbraw/zinc/96/09/58/571960958.db2.gz PWOKRVIYLRYHQV-QMMMGPOBSA-N 1 2 185.230 2.270 10 30 AEEELO Cc1ccn2c(CC#N)c(C)[nH+]c2c1 31916198 571960967 /nfs/dbraw/zinc/96/09/67/571960967.db2.gz FYRFBKYMZCXLOD-UHFFFAOYSA-N 1 2 185.230 2.017 10 30 AEEELO Cc1ccc2[nH+]c(C)c(CC#N)n2c1 31916155 571961028 /nfs/dbraw/zinc/96/10/28/571961028.db2.gz KHHDEPXNCBLNMP-UHFFFAOYSA-N 1 2 185.230 2.017 10 30 AEEELO CC(C)(C)Oc1cc[nH+]cc1CC#N 214599726 571961839 /nfs/dbraw/zinc/96/18/39/571961839.db2.gz PQCVEWORUYLZON-UHFFFAOYSA-N 1 2 190.246 2.325 10 30 AEEELO CC(C)CC[N@H+](CC#N)C(C)C 80233756 571962206 /nfs/dbraw/zinc/96/22/06/571962206.db2.gz YVRXFADKRNQQOY-UHFFFAOYSA-N 1 2 168.284 2.266 10 30 AEEELO CC(C)CC[N@@H+](CC#N)C(C)C 80233756 571962209 /nfs/dbraw/zinc/96/22/09/571962209.db2.gz YVRXFADKRNQQOY-UHFFFAOYSA-N 1 2 168.284 2.266 10 30 AEEELO 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188.274 2.169 10 30 AEEELO CCc1ccc(C[C@@](C)([NH3+])C#N)cc1 41204280 571980521 /nfs/dbraw/zinc/98/05/21/571980521.db2.gz QXQUCQILAAMQPR-GFCCVEGCSA-N 1 2 188.274 2.032 10 30 AEEELO Cc1ccc(CC[C@](C)([NH3+])C#N)cc1 41204290 571980911 /nfs/dbraw/zinc/98/09/11/571980911.db2.gz YTEKIIQHRRWXPW-LBPRGKRZSA-N 1 2 188.274 2.169 10 30 AEEELO Cc1ccc([C@H](C#N)C[NH+](C)C)cc1 41204294 571981285 /nfs/dbraw/zinc/98/12/85/571981285.db2.gz GNOGPSAEFWYKBD-GFCCVEGCSA-N 1 2 188.274 2.164 10 30 AEEELO Cc1cccc(CC[C@](C)([NH3+])C#N)c1 41204286 571981376 /nfs/dbraw/zinc/98/13/76/571981376.db2.gz XKERSQXONGDVIW-LBPRGKRZSA-N 1 2 188.274 2.169 10 30 AEEELO Cc1cccc(CC[C@@](C)([NH3+])C#N)c1 41204288 571981629 /nfs/dbraw/zinc/98/16/29/571981629.db2.gz XKERSQXONGDVIW-GFCCVEGCSA-N 1 2 188.274 2.169 10 30 AEEELO C[C@H]1CC[C@@H](C#N)[C@H](n2cc[nH+]c2)C1 37147393 571982667 /nfs/dbraw/zinc/98/26/67/571982667.db2.gz PMMQXEPNCVIINA-GARJFASQSA-N 1 2 189.262 2.384 10 30 AEEELO C[C@]([NH3+])(C#N)Cc1ccccc1Cl 41206912 571983011 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168.284 2.170 10 30 AEEELO C#CCC[C@@H]([NH2+]N)[C@@H](C)CCCC 300849138 571985122 /nfs/dbraw/zinc/98/51/22/571985122.db2.gz AVYCLZMZNNPFFP-WDEREUQCSA-N 1 2 182.311 2.058 10 30 AEEELO C#CCC[C@H]([NH2+]N)[C@@H](C)CCCC 300849137 571985249 /nfs/dbraw/zinc/98/52/49/571985249.db2.gz AVYCLZMZNNPFFP-QWRGUYRKSA-N 1 2 182.311 2.058 10 30 AEEELO CC(C)CC[C@@H](C)[NH2+][C@H](C)C#N 68944688 572003677 /nfs/dbraw/zinc/00/36/77/572003677.db2.gz ULTGUPXWZKHNRQ-NXEZZACHSA-N 1 2 168.284 2.313 10 30 AEEELO CC(C)CC[C@H](C)[NH2+][C@@H](C)C#N 68944686 572005853 /nfs/dbraw/zinc/00/58/53/572005853.db2.gz ULTGUPXWZKHNRQ-UWVGGRQHSA-N 1 2 168.284 2.313 10 30 AEEELO CC(C)CC[C@@H](C)[NH2+][C@@H](C)C#N 68944684 572005545 /nfs/dbraw/zinc/00/55/45/572005545.db2.gz ULTGUPXWZKHNRQ-ZJUUUORDSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@@H](C)SC[C@]([NH3+])(C#N)C1CC1 68907902 572007123 /nfs/dbraw/zinc/00/71/23/572007123.db2.gz SZRFNKUEENUHDD-PSASIEDQSA-N 1 2 198.335 2.149 10 30 AEEELO CCC[NH2+][C@@](C#N)(CSC)C1CC1 68909798 572007136 /nfs/dbraw/zinc/00/71/36/572007136.db2.gz KOMMTCQBIIWGQE-JTQLQIEISA-N 1 2 198.335 2.021 10 30 AEEELO CC(C)(C)SC[C@]([NH3+])(C#N)C1CC1 68907995 572007170 /nfs/dbraw/zinc/00/71/70/572007170.db2.gz VFAJIJOQUHHGOT-SNVBAGLBSA-N 1 2 198.335 2.149 10 30 AEEELO CSC[C@](C#N)([NH2+]C(C)C)C1CC1 68909863 572007180 /nfs/dbraw/zinc/00/71/80/572007180.db2.gz BJPPSSUIDRZASP-JTQLQIEISA-N 1 2 198.335 2.020 10 30 AEEELO CCCCSC[C@]([NH3+])(C#N)C1CC1 68907482 572007342 /nfs/dbraw/zinc/00/73/42/572007342.db2.gz HNSNQRQURVDFAS-SNVBAGLBSA-N 1 2 198.335 2.151 10 30 AEEELO CC(C)CSC[C@@]([NH3+])(C#N)C1CC1 68907528 572007445 /nfs/dbraw/zinc/00/74/45/572007445.db2.gz HAFRQFWDTFTYLE-JTQLQIEISA-N 1 2 198.335 2.007 10 30 AEEELO CC[NH2+][C@@](C#N)(CSCC)C1CC1 68907824 572007724 /nfs/dbraw/zinc/00/77/24/572007724.db2.gz KPZSVLNVAJXXAW-JTQLQIEISA-N 1 2 198.335 2.021 10 30 AEEELO CC[C@H](C)SC[C@]([NH3+])(C#N)C1CC1 68907903 572007830 /nfs/dbraw/zinc/00/78/30/572007830.db2.gz SZRFNKUEENUHDD-WCBMZHEXSA-N 1 2 198.335 2.149 10 30 AEEELO CC(C)CSC[C@]([NH3+])(C#N)C1CC1 68907531 572008035 /nfs/dbraw/zinc/00/80/35/572008035.db2.gz HAFRQFWDTFTYLE-SNVBAGLBSA-N 1 2 198.335 2.007 10 30 AEEELO CC[C@H](C)SC[C@@]([NH3+])(C#N)C1CC1 68907894 572007929 /nfs/dbraw/zinc/00/79/29/572007929.db2.gz SZRFNKUEENUHDD-WPRPVWTQSA-N 1 2 198.335 2.149 10 30 AEEELO CCCCSC[C@@]([NH3+])(C#N)C1CC1 68907478 572008254 /nfs/dbraw/zinc/00/82/54/572008254.db2.gz HNSNQRQURVDFAS-JTQLQIEISA-N 1 2 198.335 2.151 10 30 AEEELO CC[NH2+][C@](C#N)(CSCC)C1CC1 68907821 572008331 /nfs/dbraw/zinc/00/83/31/572008331.db2.gz KPZSVLNVAJXXAW-SNVBAGLBSA-N 1 2 198.335 2.021 10 30 AEEELO CCCC[C@](C#N)(CC)[NH2+]C 68988445 572012389 /nfs/dbraw/zinc/01/23/89/572012389.db2.gz KOVGBNHSHCKRQH-VIFPVBQESA-N 1 2 154.257 2.068 10 30 AEEELO C=C(C)C[C@H]([NH2+]N)[C@@H]1CCC[C@H]1C 300231542 572012496 /nfs/dbraw/zinc/01/24/96/572012496.db2.gz DDKGQGBJWQKLCA-MXWKQRLJSA-N 1 2 182.311 2.221 10 30 AEEELO CCCC[C@](C#N)(CC)[NH2+]CC 68988452 572013152 /nfs/dbraw/zinc/01/31/52/572013152.db2.gz PLITZFIHAQDDSV-JTQLQIEISA-N 1 2 168.284 2.458 10 30 AEEELO CCCC[C@@](C#N)(CC)[NH2+]CC 68988453 572013347 /nfs/dbraw/zinc/01/33/47/572013347.db2.gz PLITZFIHAQDDSV-SNVBAGLBSA-N 1 2 168.284 2.458 10 30 AEEELO C#CCNc1ccc(-c2c[nH]c[nH+]2)cc1 68990282 572014113 /nfs/dbraw/zinc/01/41/13/572014113.db2.gz KHBILLHCABIOSJ-UHFFFAOYSA-N 1 2 197.241 2.122 10 30 AEEELO CCCC[C@@](C#N)(CC)[NH+](C)C 68989186 572014145 /nfs/dbraw/zinc/01/41/45/572014145.db2.gz RYMJKNLEMPSIHQ-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO CCCC[C@@](C#N)(CC)[NH2+]C 68988448 572014383 /nfs/dbraw/zinc/01/43/83/572014383.db2.gz KOVGBNHSHCKRQH-SECBINFHSA-N 1 2 154.257 2.068 10 30 AEEELO C=C(C)C[C@H]([NH2+]N)[C@H]1CCC[C@H]1C 300231543 572014325 /nfs/dbraw/zinc/01/43/25/572014325.db2.gz DDKGQGBJWQKLCA-VWYCJHECSA-N 1 2 182.311 2.221 10 30 AEEELO CCCC[C@](C#N)(CC)[NH+](C)C 68989183 572014392 /nfs/dbraw/zinc/01/43/92/572014392.db2.gz RYMJKNLEMPSIHQ-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO C=CCC[C@H]([NH2+]N)[C@@H]1CCC[C@H]1C 300235833 572014897 /nfs/dbraw/zinc/01/48/97/572014897.db2.gz RUHQIKVHLSEBNP-MXWKQRLJSA-N 1 2 182.311 2.221 10 30 AEEELO C#CCCC[C@H]([NH2+]N)[C@H]1CCC[C@H]1C 300235599 572015480 /nfs/dbraw/zinc/01/54/80/572015480.db2.gz RBGSNSIUHPFZRG-WOPDTQHZSA-N 1 2 194.322 2.058 10 30 AEEELO CC#CCC[C@H]([NH2+]N)[C@@H]1CCC[C@H]1C 300233142 572015977 /nfs/dbraw/zinc/01/59/77/572015977.db2.gz JSLNOIYKWHJKIL-UTUOFQBUSA-N 1 2 194.322 2.058 10 30 AEEELO C=CCC[C@H]([NH2+]N)[C@H]1CCC[C@H]1C 300235835 572016383 /nfs/dbraw/zinc/01/63/83/572016383.db2.gz RUHQIKVHLSEBNP-VWYCJHECSA-N 1 2 182.311 2.221 10 30 AEEELO C#CCCC[C@H]([NH2+]N)[C@@H]1CCC[C@H]1C 300235598 572016994 /nfs/dbraw/zinc/01/69/94/572016994.db2.gz RBGSNSIUHPFZRG-UTUOFQBUSA-N 1 2 194.322 2.058 10 30 AEEELO C[C@H](C#N)C[NH2+][C@H](C)c1ccco1 35206983 572017012 /nfs/dbraw/zinc/01/70/12/572017012.db2.gz HIRHJLYFDFINQF-RKDXNWHRSA-N 1 2 178.235 2.090 10 30 AEEELO CC[C@H](C#N)[NH2+]C[C@@H]1CCC[C@H]1C 300240992 572021376 /nfs/dbraw/zinc/02/13/76/572021376.db2.gz HIACWYDUVCHUPE-OUAUKWLOSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@H](C#N)[NH2+]C[C@H]1CCC[C@H]1C 300240991 572022902 /nfs/dbraw/zinc/02/29/02/572022902.db2.gz HIACWYDUVCHUPE-GMTAPVOTSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@H](C#N)[NH2+]C[C@H]1CC[C@H](C)C1 300243730 572023977 /nfs/dbraw/zinc/02/39/77/572023977.db2.gz UKIKSTRKGAGJIL-GARJFASQSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@H](C#N)[NH2+]C[C@@H]1CC[C@H](C)C1 300243731 572024077 /nfs/dbraw/zinc/02/40/77/572024077.db2.gz UKIKSTRKGAGJIL-HBNTYKKESA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@@H](CC#N)[N@H+](C)Cc1ccco1 35701950 572033923 /nfs/dbraw/zinc/03/39/23/572033923.db2.gz GXSMRPKEPJMYHC-JTQLQIEISA-N 1 2 192.262 2.404 10 30 AEEELO CC[C@@H](CC#N)[N@@H+](C)Cc1ccco1 35701950 572033925 /nfs/dbraw/zinc/03/39/25/572033925.db2.gz GXSMRPKEPJMYHC-JTQLQIEISA-N 1 2 192.262 2.404 10 30 AEEELO CC[C@H](CC#N)[N@H+](C)Cc1ccco1 35701952 572035162 /nfs/dbraw/zinc/03/51/62/572035162.db2.gz GXSMRPKEPJMYHC-SNVBAGLBSA-N 1 2 192.262 2.404 10 30 AEEELO CC[C@H](CC#N)[N@@H+](C)Cc1ccco1 35701952 572035166 /nfs/dbraw/zinc/03/51/66/572035166.db2.gz GXSMRPKEPJMYHC-SNVBAGLBSA-N 1 2 192.262 2.404 10 30 AEEELO CC[C@@H](C#N)[N@H+](C)CC1CCCC1 82492382 572042599 /nfs/dbraw/zinc/04/25/99/572042599.db2.gz OORHSUFXYLMGLU-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H](C#N)[N@@H+](C)CC1CCCC1 82492382 572042603 /nfs/dbraw/zinc/04/26/03/572042603.db2.gz OORHSUFXYLMGLU-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO C=C(C)CO[NH2+]C(CC)CC 400871591 572043531 /nfs/dbraw/zinc/04/35/31/572043531.db2.gz XJUAUVLEMVQFNI-UHFFFAOYSA-N 1 2 157.257 2.272 10 30 AEEELO C=CCNc1ccc([NH3+])c(OCC)c1 82523698 572045418 /nfs/dbraw/zinc/04/54/18/572045418.db2.gz CSZYFKJCFDYWBQ-UHFFFAOYSA-N 1 2 192.262 2.265 10 30 AEEELO CCCCSCCC/C(N)=[NH+]/O 36333173 572053831 /nfs/dbraw/zinc/05/38/31/572053831.db2.gz BGKKOGMPLRPSHQ-UHFFFAOYSA-N 1 2 190.312 2.046 10 30 AEEELO CCC[NH2+][C@H](C#N)[C@H]1CC=CCC1 36336228 572059763 /nfs/dbraw/zinc/05/97/63/572059763.db2.gz SHLIJAPWSRKOHH-WDEREUQCSA-N 1 2 178.279 2.234 10 30 AEEELO CC(C)C[C@](C)(C#N)[NH2+]C(C)C 36924675 572073181 /nfs/dbraw/zinc/07/31/81/572073181.db2.gz FZVBMXLQYQUJAB-SNVBAGLBSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@@H](C#N)[NH2+]CC1(C)CCCC1 82625372 572073614 /nfs/dbraw/zinc/07/36/14/572073614.db2.gz DBKMDEOIMMNUSD-JTQLQIEISA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@H](C#N)[NH2+]CC1(C)CCCC1 82625373 572074893 /nfs/dbraw/zinc/07/48/93/572074893.db2.gz DBKMDEOIMMNUSD-SNVBAGLBSA-N 1 2 180.295 2.458 10 30 AEEELO CC(C)C[C@](C)(C#N)[NH2+]C1CC1 36924824 572075760 /nfs/dbraw/zinc/07/57/60/572075760.db2.gz WETICJUEIAWQTP-SNVBAGLBSA-N 1 2 166.268 2.067 10 30 AEEELO CCC(CC)[C@H](C)[NH2+][C@H](C)C#N 82632018 572076076 /nfs/dbraw/zinc/07/60/76/572076076.db2.gz QFPKLGWCZJJKFT-BDAKNGLRSA-N 1 2 168.284 2.313 10 30 AEEELO CCC(CC)[C@H](C)[NH2+][C@@H](C)C#N 82632014 572076094 /nfs/dbraw/zinc/07/60/94/572076094.db2.gz QFPKLGWCZJJKFT-IUCAKERBSA-N 1 2 168.284 2.313 10 30 AEEELO CCC(CC)[C@@H](C)[NH2+][C@H](C)C#N 82632015 572076485 /nfs/dbraw/zinc/07/64/85/572076485.db2.gz QFPKLGWCZJJKFT-RKDXNWHRSA-N 1 2 168.284 2.313 10 30 AEEELO CCC(CC)[C@@H](C)[NH2+][C@@H](C)C#N 82632013 572076588 /nfs/dbraw/zinc/07/65/88/572076588.db2.gz QFPKLGWCZJJKFT-DTWKUNHWSA-N 1 2 168.284 2.313 10 30 AEEELO CCC1(CC)CCC[NH2+][C@@H]1C#N 34479110 572086227 /nfs/dbraw/zinc/08/62/27/572086227.db2.gz XZARGXTWKUQUKZ-SECBINFHSA-N 1 2 166.268 2.068 10 30 AEEELO CCC1(CC)CCC[NH2+][C@H]1C#N 34479112 572086888 /nfs/dbraw/zinc/08/68/88/572086888.db2.gz XZARGXTWKUQUKZ-VIFPVBQESA-N 1 2 166.268 2.068 10 30 AEEELO CCC/[NH+]=C/c1ccc2c(c1)OCO2 34583302 572095530 /nfs/dbraw/zinc/09/55/30/572095530.db2.gz XXGZQPUGBAJMKL-KPKJPENVSA-N 1 2 191.230 2.244 10 30 AEEELO C[C@@H]1CSC(Nc2ccccc2)=[NH+]1 34752469 572107515 /nfs/dbraw/zinc/10/75/15/572107515.db2.gz RSTCXQXCEMGRKE-MRVPVSSYSA-N 1 2 192.287 2.399 10 30 AEEELO C[C@H]1CSC(Nc2ccccc2)=[NH+]1 34752470 572106985 /nfs/dbraw/zinc/10/69/85/572106985.db2.gz RSTCXQXCEMGRKE-QMMMGPOBSA-N 1 2 192.287 2.399 10 30 AEEELO C=C[C@@H](C)O[NH2+][C@H]1CCOC(C)(C)C1 400934424 572111072 /nfs/dbraw/zinc/11/10/72/572111072.db2.gz MVEFHOLXJTZZER-ZJUUUORDSA-N 1 2 199.294 2.040 10 30 AEEELO CCCO[C@@H](C)C[C@@](C)(C#N)[NH2+]CC 82796376 572112675 /nfs/dbraw/zinc/11/26/75/572112675.db2.gz KSLSRMVVRDDUPO-QWRGUYRKSA-N 1 2 198.310 2.083 10 30 AEEELO CCC[NH2+][C@@](C)(C#N)C[C@H](C)OCC 82796146 572112714 /nfs/dbraw/zinc/11/27/14/572112714.db2.gz PCTBMOVHPOYBDF-WDEREUQCSA-N 1 2 198.310 2.083 10 30 AEEELO CCS[C@H](C)C[C@](C)(C#N)[NH2+]C 82796995 572112733 /nfs/dbraw/zinc/11/27/33/572112733.db2.gz SFRNWBFLZKPHPV-RKDXNWHRSA-N 1 2 186.324 2.020 10 30 AEEELO CCCO[C@H](C)C[C@@](C)(C#N)[NH2+]CC 82796378 572112747 /nfs/dbraw/zinc/11/27/47/572112747.db2.gz KSLSRMVVRDDUPO-MNOVXSKESA-N 1 2 198.310 2.083 10 30 AEEELO C[NH2+][C@](C)(C#N)C[C@H](C)OC(C)(C)C 82795579 572112894 /nfs/dbraw/zinc/11/28/94/572112894.db2.gz YOCVKEVKYONLAG-ONGXEEELSA-N 1 2 198.310 2.082 10 30 AEEELO CCO[C@H](C)C[C@@](C)(C#N)[NH2+]C(C)C 82796137 572112948 /nfs/dbraw/zinc/11/29/48/572112948.db2.gz IYGYABUEPSNASY-MNOVXSKESA-N 1 2 198.310 2.082 10 30 AEEELO CCO[C@H](C)C[C@](C)(C#N)[NH2+]C(C)C 82796139 572113220 /nfs/dbraw/zinc/11/32/20/572113220.db2.gz IYGYABUEPSNASY-GHMZBOCLSA-N 1 2 198.310 2.082 10 30 AEEELO CCCCO[C@@H](C)C[C@](C)(C#N)[NH2+]C 82796424 572113310 /nfs/dbraw/zinc/11/33/10/572113310.db2.gz MIQRJXCJKKQHAZ-WDEREUQCSA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@](C)(C#N)C[C@H](C)SC 82797216 572113367 /nfs/dbraw/zinc/11/33/67/572113367.db2.gz VAYCSBGDAIQZPB-IUCAKERBSA-N 1 2 186.324 2.020 10 30 AEEELO C[NH2+][C@@](C)(C#N)C[C@H](C)OC(C)(C)C 82795584 572113407 /nfs/dbraw/zinc/11/34/07/572113407.db2.gz YOCVKEVKYONLAG-GXSJLCMTSA-N 1 2 198.310 2.082 10 30 AEEELO CC[NH2+][C@@](C)(C#N)C[C@H](C)SC 82797217 572113608 /nfs/dbraw/zinc/11/36/08/572113608.db2.gz VAYCSBGDAIQZPB-DTWKUNHWSA-N 1 2 186.324 2.020 10 30 AEEELO CCCO[C@@H](C)C[C@](C)(C#N)[NH2+]CC 82796380 572113834 /nfs/dbraw/zinc/11/38/34/572113834.db2.gz KSLSRMVVRDDUPO-WDEREUQCSA-N 1 2 198.310 2.083 10 30 AEEELO CCO[C@@H](C)C[C@@](C)(C#N)[NH2+]C(C)C 82796136 572113882 /nfs/dbraw/zinc/11/38/82/572113882.db2.gz IYGYABUEPSNASY-QWRGUYRKSA-N 1 2 198.310 2.082 10 30 AEEELO CCC[NH2+][C@](C)(C#N)C[C@H](C)OCC 82796144 572113933 /nfs/dbraw/zinc/11/39/33/572113933.db2.gz PCTBMOVHPOYBDF-QWRGUYRKSA-N 1 2 198.310 2.083 10 30 AEEELO C[NH2+][C@@](C)(C#N)C[C@@H](C)OC(C)(C)C 82795586 572113935 /nfs/dbraw/zinc/11/39/35/572113935.db2.gz YOCVKEVKYONLAG-MWLCHTKSSA-N 1 2 198.310 2.082 10 30 AEEELO CCS[C@H](C)C[C@@](C)(C#N)[NH2+]C 82796993 572113958 /nfs/dbraw/zinc/11/39/58/572113958.db2.gz SFRNWBFLZKPHPV-BDAKNGLRSA-N 1 2 186.324 2.020 10 30 AEEELO CCSCCC[NH2+][C@H](C#N)CC 300944401 572113966 /nfs/dbraw/zinc/11/39/66/572113966.db2.gz ODWBNCVICUDRMQ-VIFPVBQESA-N 1 2 186.324 2.021 10 30 AEEELO CCCCO[C@H](C)C[C@](C)(C#N)[NH2+]C 82796426 572114077 /nfs/dbraw/zinc/11/40/77/572114077.db2.gz MIQRJXCJKKQHAZ-GHMZBOCLSA-N 1 2 198.310 2.083 10 30 AEEELO CCCO[C@H](C)C[C@](C)(C#N)[NH2+]CC 82796381 572114194 /nfs/dbraw/zinc/11/41/94/572114194.db2.gz KSLSRMVVRDDUPO-GHMZBOCLSA-N 1 2 198.310 2.083 10 30 AEEELO C[NH2+][C@](C)(C#N)C[C@@H](C)OC(C)(C)C 82795581 572114290 /nfs/dbraw/zinc/11/42/90/572114290.db2.gz YOCVKEVKYONLAG-KOLCDFICSA-N 1 2 198.310 2.082 10 30 AEEELO CCO[C@@H](C)C[C@](C)(C#N)[NH2+]C(C)C 82796138 572114636 /nfs/dbraw/zinc/11/46/36/572114636.db2.gz IYGYABUEPSNASY-WDEREUQCSA-N 1 2 198.310 2.082 10 30 AEEELO CCCCO[C@@H](C)C[C@@](C)(C#N)[NH2+]C 82796419 572114691 /nfs/dbraw/zinc/11/46/91/572114691.db2.gz MIQRJXCJKKQHAZ-QWRGUYRKSA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@](C)(C#N)C[C@@H](C)SC 82797214 572114787 /nfs/dbraw/zinc/11/47/87/572114787.db2.gz VAYCSBGDAIQZPB-BDAKNGLRSA-N 1 2 186.324 2.020 10 30 AEEELO CCS[C@@H](C)C[C@](C)(C#N)[NH2+]C 82796994 572114865 /nfs/dbraw/zinc/11/48/65/572114865.db2.gz SFRNWBFLZKPHPV-DTWKUNHWSA-N 1 2 186.324 2.020 10 30 AEEELO CC[NH2+][C@@](C)(C#N)C[C@@H](C)SC 82797215 572115077 /nfs/dbraw/zinc/11/50/77/572115077.db2.gz VAYCSBGDAIQZPB-RKDXNWHRSA-N 1 2 186.324 2.020 10 30 AEEELO CCS[C@@H](C)C[C@@](C)(C#N)[NH2+]C 82796992 572115228 /nfs/dbraw/zinc/11/52/28/572115228.db2.gz SFRNWBFLZKPHPV-IUCAKERBSA-N 1 2 186.324 2.020 10 30 AEEELO CCCCO[C@H](C)C[C@@](C)(C#N)[NH2+]C 82796421 572115264 /nfs/dbraw/zinc/11/52/64/572115264.db2.gz MIQRJXCJKKQHAZ-MNOVXSKESA-N 1 2 198.310 2.083 10 30 AEEELO CCC[NH2+][C@@](C)(C#N)C[C@@H](C)OCC 82796141 572115293 /nfs/dbraw/zinc/11/52/93/572115293.db2.gz PCTBMOVHPOYBDF-GHMZBOCLSA-N 1 2 198.310 2.083 10 30 AEEELO C[C@H]1CC[C@@](C#N)([NH2+]C2CC2)[C@@H](C)C1 222196733 572118023 /nfs/dbraw/zinc/11/80/23/572118023.db2.gz CKDMBSDBTDWFNJ-NHCYSSNCSA-N 1 2 192.306 2.457 10 30 AEEELO C[C@H]1CCC[C@@H](C)N1[NH2+]CCCC#N 215087375 572118367 /nfs/dbraw/zinc/11/83/67/572118367.db2.gz KQFHSTGJBARHEL-PHIMTYICSA-N 1 2 195.310 2.058 10 30 AEEELO C[C@H]1CCC[C@H](C)N1[NH2+]CCCC#N 215087417 572120013 /nfs/dbraw/zinc/12/00/13/572120013.db2.gz KQFHSTGJBARHEL-QWRGUYRKSA-N 1 2 195.310 2.058 10 30 AEEELO C[C@@H]1CCC[C@@H](C)N1[NH2+]CCCC#N 215087467 572120416 /nfs/dbraw/zinc/12/04/16/572120416.db2.gz KQFHSTGJBARHEL-GHMZBOCLSA-N 1 2 195.310 2.058 10 30 AEEELO C=C[C@H](C)O[NH2+][C@@H](C)C1CCC1 400954995 572123163 /nfs/dbraw/zinc/12/31/63/572123163.db2.gz ZHYANNDZHBKWIN-IUCAKERBSA-N 1 2 169.268 2.271 10 30 AEEELO C=C[C@@H](C)O[NH2+][C@H](C)C1CCC1 400954996 572123730 /nfs/dbraw/zinc/12/37/30/572123730.db2.gz ZHYANNDZHBKWIN-RKDXNWHRSA-N 1 2 169.268 2.271 10 30 AEEELO C=C[C@H](C)O[NH2+][C@H](C)C1CCC1 400954993 572124476 /nfs/dbraw/zinc/12/44/76/572124476.db2.gz ZHYANNDZHBKWIN-DTWKUNHWSA-N 1 2 169.268 2.271 10 30 AEEELO CCCC[N@H+](C)[C@H](C#N)C(C)C 71496369 572127480 /nfs/dbraw/zinc/12/74/80/572127480.db2.gz DIKIKTGILYLCBT-SNVBAGLBSA-N 1 2 168.284 2.266 10 30 AEEELO CCCC[N@@H+](C)[C@H](C#N)C(C)C 71496369 572127482 /nfs/dbraw/zinc/12/74/82/572127482.db2.gz DIKIKTGILYLCBT-SNVBAGLBSA-N 1 2 168.284 2.266 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H](C)CC1CC1 69664851 572128328 /nfs/dbraw/zinc/12/83/28/572128328.db2.gz MTNUGPQKKXMBBB-PSASIEDQSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H](C)CC1CC1 69664842 572129789 /nfs/dbraw/zinc/12/97/89/572129789.db2.gz MTNUGPQKKXMBBB-WPRPVWTQSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H](C)CC1CC1 69664843 572129917 /nfs/dbraw/zinc/12/99/17/572129917.db2.gz MTNUGPQKKXMBBB-WCBMZHEXSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@H]1C[C@@H](C)CC(C#N)([NH2+]C2CC2)C1 82831062 572129935 /nfs/dbraw/zinc/12/99/35/572129935.db2.gz SVYQKHXMLMTNJP-DHHPTOIESA-N 1 2 192.306 2.457 10 30 AEEELO CC[C@H](CC1CC1)[NH2+][C@H](C)C#N 69672597 572130693 /nfs/dbraw/zinc/13/06/93/572130693.db2.gz RJILXWGDHAYPAW-PSASIEDQSA-N 1 2 166.268 2.067 10 30 AEEELO CC[NH2+]C1(C#N)C[C@@H](C)C[C@@H](C)C1 82831053 572130876 /nfs/dbraw/zinc/13/08/76/572130876.db2.gz 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GWOSZWQYMHIJNN-VIFPVBQESA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@@H]1CCCC[C@@H]1[NH2+][C@@H](C)C#N 43515394 572194426 /nfs/dbraw/zinc/19/44/26/572194426.db2.gz VRTLLXLFAAQWNZ-AXFHLTTASA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C#N)[NH2+]C1CCC(C)CC1 43539252 572196368 /nfs/dbraw/zinc/19/63/68/572196368.db2.gz LKJCSQAIDGPNJV-YVNMAJEFSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C#N)[NH2+]C(C)(C)CC 43539069 572196610 /nfs/dbraw/zinc/19/66/10/572196610.db2.gz NSPDRNYCSOFRHQ-MRVPVSSYSA-N 1 2 154.257 2.067 10 30 AEEELO C[C@@H](C#N)[N@H+](C)[C@H]1CCC[C@@H](C)C1 43522155 572196684 /nfs/dbraw/zinc/19/66/84/572196684.db2.gz LHFXSULJFAITHK-VWYCJHECSA-N 1 2 180.295 2.409 10 30 AEEELO C[C@@H](C#N)[N@@H+](C)[C@H]1CCC[C@@H](C)C1 43522155 572196686 /nfs/dbraw/zinc/19/66/86/572196686.db2.gz LHFXSULJFAITHK-VWYCJHECSA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H]1CCC[C@H](C)C1 43539807 572196819 /nfs/dbraw/zinc/19/68/19/572196819.db2.gz WSSAXJXGQOOFMQ-HBNTYKKESA-N 1 2 180.295 2.457 10 30 AEEELO C[C@H]([N@@H+](C)[C@H](C)C#N)C(C)(C)C 43522394 572196874 /nfs/dbraw/zinc/19/68/74/572196874.db2.gz SEJBPQMOJKMVRK-BDAKNGLRSA-N 1 2 168.284 2.265 10 30 AEEELO C[C@H]([N@H+](C)[C@H](C)C#N)C(C)(C)C 43522394 572196876 /nfs/dbraw/zinc/19/68/76/572196876.db2.gz SEJBPQMOJKMVRK-BDAKNGLRSA-N 1 2 168.284 2.265 10 30 AEEELO CCC(CC)[N@H+](C)[C@H](C)C#N 43521972 572197410 /nfs/dbraw/zinc/19/74/10/572197410.db2.gz SYZMQVLMLXFXNN-MRVPVSSYSA-N 1 2 154.257 2.019 10 30 AEEELO CCC(CC)[N@@H+](C)[C@H](C)C#N 43521972 572197415 /nfs/dbraw/zinc/19/74/15/572197415.db2.gz SYZMQVLMLXFXNN-MRVPVSSYSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@@H](C#N)[NH2+]C(C)(C)CC 43539068 572197446 /nfs/dbraw/zinc/19/74/46/572197446.db2.gz NSPDRNYCSOFRHQ-QMMMGPOBSA-N 1 2 154.257 2.067 10 30 AEEELO CCC(CC)[NH2+][C@H](C#N)CC 43539072 572197472 /nfs/dbraw/zinc/19/74/72/572197472.db2.gz UQHWNCYQYLKUEU-VIFPVBQESA-N 1 2 154.257 2.067 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H]1CCCC[C@@H]1C 43539278 572197526 /nfs/dbraw/zinc/19/75/26/572197526.db2.gz KLIYSONRGZHWOX-GARJFASQSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H]1CCCC[C@@H]1C 43539279 572197550 /nfs/dbraw/zinc/19/75/50/572197550.db2.gz KLIYSONRGZHWOX-HBNTYKKESA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1CCCC[C@@H]1C 43555999 572197782 /nfs/dbraw/zinc/19/77/82/572197782.db2.gz FKHNMBJZOIGRER-UWVGGRQHSA-N 1 2 166.268 2.163 10 30 AEEELO CC[C@@H](C#N)[N@H+]1CCCC[C@@H]1C 43555999 572197786 /nfs/dbraw/zinc/19/77/86/572197786.db2.gz FKHNMBJZOIGRER-UWVGGRQHSA-N 1 2 166.268 2.163 10 30 AEEELO CCC(CC)[N@H+](C)[C@@H](C)C#N 43521969 572197929 /nfs/dbraw/zinc/19/79/29/572197929.db2.gz SYZMQVLMLXFXNN-QMMMGPOBSA-N 1 2 154.257 2.019 10 30 AEEELO CCC(CC)[N@@H+](C)[C@@H](C)C#N 43521969 572197931 /nfs/dbraw/zinc/19/79/31/572197931.db2.gz SYZMQVLMLXFXNN-QMMMGPOBSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H]1CCC[C@H](C)C1 43539809 572197949 /nfs/dbraw/zinc/19/79/49/572197949.db2.gz WSSAXJXGQOOFMQ-AXFHLTTASA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C)[N@H+](CC)[C@@H](C)C#N 43521923 572197955 /nfs/dbraw/zinc/19/79/55/572197955.db2.gz UUUDGFBEAXVYIP-IUCAKERBSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@H](C)[N@@H+](CC)[C@@H](C)C#N 43521923 572197957 /nfs/dbraw/zinc/19/79/57/572197957.db2.gz UUUDGFBEAXVYIP-IUCAKERBSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H]1CCCC[C@@H]1C 43539281 572198052 /nfs/dbraw/zinc/19/80/52/572198052.db2.gz KLIYSONRGZHWOX-AXFHLTTASA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C#N)[N@H+](CC)C(C)C 43556233 572198724 /nfs/dbraw/zinc/19/87/24/572198724.db2.gz BAHYHZLTNSSCRX-SECBINFHSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@H](C#N)[N@@H+](CC)C(C)C 43556233 572198727 /nfs/dbraw/zinc/19/87/27/572198727.db2.gz BAHYHZLTNSSCRX-SECBINFHSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@H](C)[N@H+](C)[C@H](C#N)CC 43556265 572200303 /nfs/dbraw/zinc/20/03/03/572200303.db2.gz WYGHPHJNWCRDLJ-IUCAKERBSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@@H](C#N)[N@@H+](C)[C@H](C)CC 43556263 572199343 /nfs/dbraw/zinc/19/93/43/572199343.db2.gz WYGHPHJNWCRDLJ-BDAKNGLRSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@@H](C#N)[N@H+](C)[C@H](C)CC 43556263 572199345 /nfs/dbraw/zinc/19/93/45/572199345.db2.gz WYGHPHJNWCRDLJ-BDAKNGLRSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@H]1CCC[N@@H+]([C@H](C#N)CC)C1 43556358 572199487 /nfs/dbraw/zinc/19/94/87/572199487.db2.gz MBMGSODDRSWRKD-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CCC[N@H+]([C@H](C#N)CC)C1 43556358 572199490 /nfs/dbraw/zinc/19/94/90/572199490.db2.gz MBMGSODDRSWRKD-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C)[N@@H+](C)[C@H](C#N)CC 43556265 572200307 /nfs/dbraw/zinc/20/03/07/572200307.db2.gz WYGHPHJNWCRDLJ-IUCAKERBSA-N 1 2 154.257 2.019 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1CCC[C@@H](CC)C1 43556356 572200657 /nfs/dbraw/zinc/20/06/57/572200657.db2.gz MBMGSODDRSWRKD-MNOVXSKESA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H](C#N)[N@H+]1CCC[C@@H](CC)C1 43556356 572200658 /nfs/dbraw/zinc/20/06/58/572200658.db2.gz MBMGSODDRSWRKD-MNOVXSKESA-N 1 2 180.295 2.411 10 30 AEEELO CC1(C)C[C@H]2C[C@](C)(C[N@H+]2CC#N)C1 19852207 572203584 /nfs/dbraw/zinc/20/35/84/572203584.db2.gz VCCYAWHHVVOAQB-JQWIXIFHSA-N 1 2 192.306 2.411 10 30 AEEELO CC1(C)C[C@H]2C[C@](C)(C[N@@H+]2CC#N)C1 19852207 572203586 /nfs/dbraw/zinc/20/35/86/572203586.db2.gz VCCYAWHHVVOAQB-JQWIXIFHSA-N 1 2 192.306 2.411 10 30 AEEELO CC[C@@H](C)SCCC/C(N)=[NH+]/O 19870300 572205415 /nfs/dbraw/zinc/20/54/15/572205415.db2.gz ZFEHMPPOJOVHNE-SSDOTTSWSA-N 1 2 190.312 2.045 10 30 AEEELO CC1CCC(C#N)([NH+](C)C)CC1 19935187 572206096 /nfs/dbraw/zinc/20/60/96/572206096.db2.gz WCPPWMAVTKRPAX-UHFFFAOYSA-N 1 2 166.268 2.020 10 30 AEEELO CC12CCC(/C(N)=[NH+]/O)(CC1)CC2 36460350 572210670 /nfs/dbraw/zinc/21/06/70/572210670.db2.gz CZDVFHOBLLPYBU-UHFFFAOYSA-N 1 2 182.267 2.093 10 30 AEEELO C[NH+](C)[C@H](CC#N)c1ccccc1 20216465 572211743 /nfs/dbraw/zinc/21/17/43/572211743.db2.gz MGXQZDCKXFCFAH-LLVKDONJSA-N 1 2 174.247 2.203 10 30 AEEELO CC(C)C[C@@H](C)[C@H](C#N)[NH2+]C1CC1 300988776 572223793 /nfs/dbraw/zinc/22/37/93/572223793.db2.gz VEWKVXIMGGGDPA-KOLCDFICSA-N 1 2 180.295 2.313 10 30 AEEELO CC(C)C[C@H](C)[C@H](C#N)[NH2+]C1CC1 300988780 572223952 /nfs/dbraw/zinc/22/39/52/572223952.db2.gz VEWKVXIMGGGDPA-ONGXEEELSA-N 1 2 180.295 2.313 10 30 AEEELO C[C@H](CC#N)[NH2+][C@H](C)c1ccco1 37871464 572225104 /nfs/dbraw/zinc/22/51/04/572225104.db2.gz JXFLVPNMORIDPY-RKDXNWHRSA-N 1 2 178.235 2.232 10 30 AEEELO CC(C)C[C@H](C)[C@@H](C#N)[NH2+]C1CC1 300988774 572225210 /nfs/dbraw/zinc/22/52/10/572225210.db2.gz VEWKVXIMGGGDPA-GXSJLCMTSA-N 1 2 180.295 2.313 10 30 AEEELO C#CCCC[C@H]([NH2+]N)[C@H](C)CCCC 300989436 572225458 /nfs/dbraw/zinc/22/54/58/572225458.db2.gz VQFIPVVSDUCPLN-NEPJUHHUSA-N 1 2 196.338 2.448 10 30 AEEELO C#CCCC[C@@H]([NH2+]N)[C@H](C)CCCC 300989445 572225744 /nfs/dbraw/zinc/22/57/44/572225744.db2.gz VQFIPVVSDUCPLN-VXGBXAGGSA-N 1 2 196.338 2.448 10 30 AEEELO C#CCCC[C@@H]([NH2+]N)[C@@H](C)CCCC 300989439 572225944 /nfs/dbraw/zinc/22/59/44/572225944.db2.gz VQFIPVVSDUCPLN-NWDGAFQWSA-N 1 2 196.338 2.448 10 30 AEEELO CSCC[N@H+](C)C1(C#N)CCCC1 687713386 572229131 /nfs/dbraw/zinc/22/91/31/572229131.db2.gz KLWHBFXIMASQEG-UHFFFAOYSA-N 1 2 198.335 2.118 10 30 AEEELO CSCC[N@@H+](C)C1(C#N)CCCC1 687713386 572229134 /nfs/dbraw/zinc/22/91/34/572229134.db2.gz KLWHBFXIMASQEG-UHFFFAOYSA-N 1 2 198.335 2.118 10 30 AEEELO CSCCC[N@H+](C)C1(C#N)CCC1 687713680 572231465 /nfs/dbraw/zinc/23/14/65/572231465.db2.gz QIMCHVWDPBSQTQ-UHFFFAOYSA-N 1 2 198.335 2.118 10 30 AEEELO CSCCC[N@@H+](C)C1(C#N)CCC1 687713680 572231469 /nfs/dbraw/zinc/23/14/69/572231469.db2.gz QIMCHVWDPBSQTQ-UHFFFAOYSA-N 1 2 198.335 2.118 10 30 AEEELO CCC(C#N)(CC)[NH2+]C(C)C 36924730 572232048 /nfs/dbraw/zinc/23/20/48/572232048.db2.gz LYQQWCSUGZCIGD-UHFFFAOYSA-N 1 2 154.257 2.067 10 30 AEEELO C[C@H]1CCC[C@@H](CC[NH2+]CC#N)C1 70532401 572234310 /nfs/dbraw/zinc/23/43/10/572234310.db2.gz AVVLYOVPDPHXLP-QWRGUYRKSA-N 1 2 180.295 2.316 10 30 AEEELO C[C@H]1CCC[C@H](CC[NH2+]CC#N)C1 70532399 572234319 /nfs/dbraw/zinc/23/43/19/572234319.db2.gz AVVLYOVPDPHXLP-WDEREUQCSA-N 1 2 180.295 2.316 10 30 AEEELO C[C@@H]1CCC[C@@H](CC[NH2+]CC#N)C1 70532400 572234426 /nfs/dbraw/zinc/23/44/26/572234426.db2.gz AVVLYOVPDPHXLP-MNOVXSKESA-N 1 2 180.295 2.316 10 30 AEEELO C[C@@H]1CCC[C@H](CC[NH2+]CC#N)C1 70532398 572234828 /nfs/dbraw/zinc/23/48/28/572234828.db2.gz AVVLYOVPDPHXLP-GHMZBOCLSA-N 1 2 180.295 2.316 10 30 AEEELO CC1CCC(CC[NH2+]CC#N)CC1 70532594 572236215 /nfs/dbraw/zinc/23/62/15/572236215.db2.gz RWXXNSMANQXXJY-UHFFFAOYSA-N 1 2 180.295 2.316 10 30 AEEELO CCCC[C@H](CC)C/C(N)=[NH+]/O 43455017 572238256 /nfs/dbraw/zinc/23/82/56/572238256.db2.gz HUDODAPSJQDGSH-QMMMGPOBSA-N 1 2 172.272 2.339 10 30 AEEELO CC[C@H](C)C[N@H+](C)[C@H](C#N)CC 43556278 572238673 /nfs/dbraw/zinc/23/86/73/572238673.db2.gz OKTGXPPDMYDWTI-UWVGGRQHSA-N 1 2 168.284 2.266 10 30 AEEELO CC[C@H](C)C[N@@H+](C)[C@H](C#N)CC 43556278 572238677 /nfs/dbraw/zinc/23/86/77/572238677.db2.gz OKTGXPPDMYDWTI-UWVGGRQHSA-N 1 2 168.284 2.266 10 30 AEEELO CC[C@@H](C#N)[N@@H+](CCOC)[C@H](C)CC 43556760 572238828 /nfs/dbraw/zinc/23/88/28/572238828.db2.gz FIFHQAVYPULNGD-MNOVXSKESA-N 1 2 198.310 2.035 10 30 AEEELO CC[C@@H](C#N)[N@H+](CCOC)[C@H](C)CC 43556760 572238830 /nfs/dbraw/zinc/23/88/30/572238830.db2.gz FIFHQAVYPULNGD-MNOVXSKESA-N 1 2 198.310 2.035 10 30 AEEELO CCC[C@H](C)[N@H+](C)[C@H](C#N)CC 43556350 572239133 /nfs/dbraw/zinc/23/91/33/572239133.db2.gz XVLQMUKWVAOHNN-UWVGGRQHSA-N 1 2 168.284 2.409 10 30 AEEELO CCC[C@H](C)[N@@H+](C)[C@H](C#N)CC 43556350 572239135 /nfs/dbraw/zinc/23/91/35/572239135.db2.gz XVLQMUKWVAOHNN-UWVGGRQHSA-N 1 2 168.284 2.409 10 30 AEEELO CCC[C@@H](C)[N@H+](C)[C@H](C#N)CC 43556349 572239272 /nfs/dbraw/zinc/23/92/72/572239272.db2.gz XVLQMUKWVAOHNN-ZJUUUORDSA-N 1 2 168.284 2.409 10 30 AEEELO CCC[C@@H](C)[N@@H+](C)[C@H](C#N)CC 43556349 572239274 /nfs/dbraw/zinc/23/92/74/572239274.db2.gz XVLQMUKWVAOHNN-ZJUUUORDSA-N 1 2 168.284 2.409 10 30 AEEELO CC[C@@H](C#N)[N@@H+](C)C[C@H](C)CC 43556276 572239523 /nfs/dbraw/zinc/23/95/23/572239523.db2.gz OKTGXPPDMYDWTI-ZJUUUORDSA-N 1 2 168.284 2.266 10 30 AEEELO CC[C@@H](C#N)[N@H+](C)C[C@H](C)CC 43556276 572239531 /nfs/dbraw/zinc/23/95/31/572239531.db2.gz OKTGXPPDMYDWTI-ZJUUUORDSA-N 1 2 168.284 2.266 10 30 AEEELO C=CC[N@@H+]1CCC(=O)[C@]1(C)CC1CC1 712020384 572240796 /nfs/dbraw/zinc/24/07/96/572240796.db2.gz GPYNAEOFDZAAOO-LBPRGKRZSA-N 1 2 193.290 2.006 10 30 AEEELO C=CC[N@H+]1CCC(=O)[C@]1(C)CC1CC1 712020384 572240798 /nfs/dbraw/zinc/24/07/98/572240798.db2.gz GPYNAEOFDZAAOO-LBPRGKRZSA-N 1 2 193.290 2.006 10 30 AEEELO C=CC[N@@H+]1CCC(=O)[C@@]1(C)CC1CC1 712020379 572241770 /nfs/dbraw/zinc/24/17/70/572241770.db2.gz GPYNAEOFDZAAOO-GFCCVEGCSA-N 1 2 193.290 2.006 10 30 AEEELO C=CC[N@H+]1CCC(=O)[C@@]1(C)CC1CC1 712020379 572241772 /nfs/dbraw/zinc/24/17/72/572241772.db2.gz GPYNAEOFDZAAOO-GFCCVEGCSA-N 1 2 193.290 2.006 10 30 AEEELO CCCC[N@H+](CC#N)[C@H](C)CC 47848457 572245683 /nfs/dbraw/zinc/24/56/83/572245683.db2.gz NKCPICNGGXOFFE-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO CCCC[N@@H+](CC#N)[C@H](C)CC 47848457 572245685 /nfs/dbraw/zinc/24/56/85/572245685.db2.gz NKCPICNGGXOFFE-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO CCCC[N@H+](CC#N)[C@@H](C)CC 47848455 572246347 /nfs/dbraw/zinc/24/63/47/572246347.db2.gz NKCPICNGGXOFFE-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO CCCC[N@@H+](CC#N)[C@@H](C)CC 47848455 572246348 /nfs/dbraw/zinc/24/63/48/572246348.db2.gz NKCPICNGGXOFFE-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO CC(C)C[NH2+][C@H](C#N)[C@H]1CC=CCC1 37939233 572246887 /nfs/dbraw/zinc/24/68/87/572246887.db2.gz VMVXCTWWOSMRRB-NWDGAFQWSA-N 1 2 192.306 2.480 10 30 AEEELO CC(C)C[NH2+][C@H](C#N)[C@@H]1CC=CCC1 37939235 572247292 /nfs/dbraw/zinc/24/72/92/572247292.db2.gz VMVXCTWWOSMRRB-VXGBXAGGSA-N 1 2 192.306 2.480 10 30 AEEELO CCC(C#N)(CC)[NH2+]CC(C)C 37939231 572247410 /nfs/dbraw/zinc/24/74/10/572247410.db2.gz RTTMFDWARFMQNJ-UHFFFAOYSA-N 1 2 168.284 2.314 10 30 AEEELO CC(C)C[NH2+][C@@H](C#N)[C@H]1CC=CCC1 37939232 572247718 /nfs/dbraw/zinc/24/77/18/572247718.db2.gz VMVXCTWWOSMRRB-RYUDHWBXSA-N 1 2 192.306 2.480 10 30 AEEELO CC(C)C[NH2+][C@](C)(C#N)C(C)C 37939105 572247977 /nfs/dbraw/zinc/24/79/77/572247977.db2.gz PJKYVBOEIFWOJP-SNVBAGLBSA-N 1 2 168.284 2.170 10 30 AEEELO CC1CCC(C#N)([NH+]2CCC2)CC1 687715024 572251142 /nfs/dbraw/zinc/25/11/42/572251142.db2.gz UXDCXSXWCPYBEI-UHFFFAOYSA-N 1 2 178.279 2.165 10 30 AEEELO C[C@H](C[C@@H]([NH3+])C#N)CC(C)(C)C 88245306 572329152 /nfs/dbraw/zinc/32/91/52/572329152.db2.gz YFLXTVGVHWYMHR-RKDXNWHRSA-N 1 2 168.284 2.300 10 30 AEEELO C[C@@H](C[C@H]([NH3+])C#N)CC(C)(C)C 88245301 572329214 /nfs/dbraw/zinc/32/92/14/572329214.db2.gz YFLXTVGVHWYMHR-IUCAKERBSA-N 1 2 168.284 2.300 10 30 AEEELO CCCC[NH2+][C@@H](C#N)CCCC 238204872 572330168 /nfs/dbraw/zinc/33/01/68/572330168.db2.gz GBYVUSBMTLLCKQ-SNVBAGLBSA-N 1 2 168.284 2.458 10 30 AEEELO C/C(=C/Cl)C[N@@H+](C)C[C@@H](C)C#N 307981759 572336535 /nfs/dbraw/zinc/33/65/35/572336535.db2.gz PACCIJJULRUGNZ-OTOXVQDCSA-N 1 2 186.686 2.220 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/nfs/dbraw/zinc/34/30/55/572343055.db2.gz SQQUVSWZVOXDID-ZJUUUORDSA-N 1 2 180.295 2.457 10 30 AEEELO C=C[C@@H](C)Nc1ccc(N(C)C)[nH+]c1 307100278 572345649 /nfs/dbraw/zinc/34/56/49/572345649.db2.gz GUJHLBAVRUGDFX-SECBINFHSA-N 1 2 191.278 2.134 10 30 AEEELO C#CCC[C@@H](O)c1c[nH+]c(C)cc1C 307122835 572353654 /nfs/dbraw/zinc/35/36/54/572353654.db2.gz MXWSJHJFDDBWLB-GFCCVEGCSA-N 1 2 189.258 2.145 10 30 AEEELO OCCCC/[NH+]=C/c1ccc(F)cc1 238649792 572356029 /nfs/dbraw/zinc/35/60/29/572356029.db2.gz JAWZUIYVUFMJGQ-UKTHLTGXSA-N 1 2 195.237 2.017 10 30 AEEELO C[C@@H](CCS)CCn1cc[nH+]c1 87091017 572357608 /nfs/dbraw/zinc/35/76/08/572357608.db2.gz PCJSBQDBPRVUDE-SECBINFHSA-N 1 2 184.308 2.229 10 30 AEEELO CCC[C@H](CS)Cn1cc[nH+]c1 87091024 572357364 /nfs/dbraw/zinc/35/73/64/572357364.db2.gz QGJBQRNNZDSTCW-VIFPVBQESA-N 1 2 184.308 2.229 10 30 AEEELO CC(C)(C)[C@H](CS)Cn1cc[nH+]c1 87091051 572358937 /nfs/dbraw/zinc/35/89/37/572358937.db2.gz KGJQPKAOBUBLFL-VIFPVBQESA-N 1 2 198.335 2.475 10 30 AEEELO CCC[NH+]=C(NC(C)C)c1ccco1 238219695 572359432 /nfs/dbraw/zinc/35/94/32/572359432.db2.gz QVJHOHRHRMMSEI-UHFFFAOYSA-N 1 2 194.278 2.434 10 30 AEEELO CCC[C@@H](CS)Cn1cc[nH+]c1 87091025 572359461 /nfs/dbraw/zinc/35/94/61/572359461.db2.gz QGJBQRNNZDSTCW-SECBINFHSA-N 1 2 184.308 2.229 10 30 AEEELO C[C@H](CCS)CCn1cc[nH+]c1 87091015 572359576 /nfs/dbraw/zinc/35/95/76/572359576.db2.gz PCJSBQDBPRVUDE-VIFPVBQESA-N 1 2 184.308 2.229 10 30 AEEELO SCCCCCCn1cc[nH+]c1 87091029 572359920 /nfs/dbraw/zinc/35/99/20/572359920.db2.gz XFSHXFFBRDDOFZ-UHFFFAOYSA-N 1 2 184.308 2.373 10 30 AEEELO CC(C)(C)[C@@H](CS)Cn1cc[nH+]c1 87091054 572359968 /nfs/dbraw/zinc/35/99/68/572359968.db2.gz KGJQPKAOBUBLFL-SECBINFHSA-N 1 2 198.335 2.475 10 30 AEEELO CC[C@@H]([NH2+][C@H](C)C#N)C(C)(C)C 307997163 572360480 /nfs/dbraw/zinc/36/04/80/572360480.db2.gz WYBRVWOMFYUJOZ-RKDXNWHRSA-N 1 2 168.284 2.313 10 30 AEEELO CC(C)[C@H](CS)Cn1cc[nH+]c1 87091004 572360566 /nfs/dbraw/zinc/36/05/66/572360566.db2.gz YABSYJMDSWAHGY-VIFPVBQESA-N 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/nfs/dbraw/zinc/36/37/00/572363700.db2.gz GMLSABGUAORWGO-SNVBAGLBSA-N 1 2 166.268 2.020 10 30 AEEELO CCC[C@](C#N)(C1CC1)[NH+](C)C 307999927 572363926 /nfs/dbraw/zinc/36/39/26/572363926.db2.gz GMLSABGUAORWGO-JTQLQIEISA-N 1 2 166.268 2.020 10 30 AEEELO C=CCSCc1cccc(N)[nH+]1 307999516 572364194 /nfs/dbraw/zinc/36/41/94/572364194.db2.gz FYIKYXAWDSGKEN-UHFFFAOYSA-N 1 2 180.276 2.083 10 30 AEEELO C=CCN(CC)c1cccc[nH+]1 307992525 572367570 /nfs/dbraw/zinc/36/75/70/572367570.db2.gz UKLDMHTUPRJUJH-UHFFFAOYSA-N 1 2 162.236 2.094 10 30 AEEELO C#CCO[NH2+]C(CCC)CCC 307992526 572367923 /nfs/dbraw/zinc/36/79/23/572367923.db2.gz UKMCFDQWWWDUED-UHFFFAOYSA-N 1 2 169.268 2.110 10 30 AEEELO C#CCC[C@H](O)c1c[nH+]c(C)cc1C 307122836 572369397 /nfs/dbraw/zinc/36/93/97/572369397.db2.gz MXWSJHJFDDBWLB-LBPRGKRZSA-N 1 2 189.258 2.145 10 30 AEEELO CC[C@@H](C#N)[NH2+]CCC=C(C)C 307995319 572370312 /nfs/dbraw/zinc/37/03/12/572370312.db2.gz VZFPFZBRRZCCBT-JTQLQIEISA-N 1 2 166.268 2.234 10 30 AEEELO CC[C@H](C#N)[NH2+]CCC=C(C)C 307995320 572370536 /nfs/dbraw/zinc/37/05/36/572370536.db2.gz VZFPFZBRRZCCBT-SNVBAGLBSA-N 1 2 166.268 2.234 10 30 AEEELO C[NH2+][C@](C)(C#N)CCC(C)(C)C 307996539 572375813 /nfs/dbraw/zinc/37/58/13/572375813.db2.gz CDUULOJZMMUMKB-JTQLQIEISA-N 1 2 168.284 2.314 10 30 AEEELO C[NH2+][C@@](C)(C#N)CCC(C)(C)C 307996540 572375899 /nfs/dbraw/zinc/37/58/99/572375899.db2.gz CDUULOJZMMUMKB-SNVBAGLBSA-N 1 2 168.284 2.314 10 30 AEEELO CC[NH2+][C@@H](C#N)[C@H](C)C(C)(C)C 308003509 572376784 /nfs/dbraw/zinc/37/67/84/572376784.db2.gz JNOQNUBXXLFTOX-IUCAKERBSA-N 1 2 168.284 2.170 10 30 AEEELO C=CCC[C@@H](C)Nc1c[nH]c[nH+]1 308003016 572377670 /nfs/dbraw/zinc/37/76/70/572377670.db2.gz BUQSMLOWNLFCTF-MRVPVSSYSA-N 1 2 165.240 2.176 10 30 AEEELO C=CCC[C@H](C)Nc1c[nH]c[nH+]1 308003018 572377777 /nfs/dbraw/zinc/37/77/77/572377777.db2.gz BUQSMLOWNLFCTF-QMMMGPOBSA-N 1 2 165.240 2.176 10 30 AEEELO CC[NH2+][C@H](C#N)[C@@H](C)C(C)(C)C 308003518 572378492 /nfs/dbraw/zinc/37/84/92/572378492.db2.gz JNOQNUBXXLFTOX-RKDXNWHRSA-N 1 2 168.284 2.170 10 30 AEEELO CC[NH2+][C@H](C#N)[C@H](C)C(C)(C)C 308003503 572378541 /nfs/dbraw/zinc/37/85/41/572378541.db2.gz JNOQNUBXXLFTOX-DTWKUNHWSA-N 1 2 168.284 2.170 10 30 AEEELO CC[NH2+][C@@H](C#N)[C@@H](C)C(C)(C)C 308003498 572378725 /nfs/dbraw/zinc/37/87/25/572378725.db2.gz JNOQNUBXXLFTOX-BDAKNGLRSA-N 1 2 168.284 2.170 10 30 AEEELO C#CCNc1ccc([NH+](C)C)cc1C 68989869 572388032 /nfs/dbraw/zinc/38/80/32/572388032.db2.gz RQPCFONZMGJRRL-UHFFFAOYSA-N 1 2 188.274 2.106 10 30 AEEELO C=C(Cl)CN1CCc2[nH+]cccc21 307195996 572389996 /nfs/dbraw/zinc/38/99/96/572389996.db2.gz SJEOGFJYBLFAGP-UHFFFAOYSA-N 1 2 194.665 2.197 10 30 AEEELO C[C@H]([NH2+]CC#CC(C)(C)C)C(F)F 307237792 572392615 /nfs/dbraw/zinc/39/26/15/572392615.db2.gz OKXCKLUPIJITQB-QMMMGPOBSA-N 1 2 189.249 2.279 10 30 AEEELO N#Cc1ccccc1-c1ccc[nH+]c1N 238702234 572398262 /nfs/dbraw/zinc/39/82/62/572398262.db2.gz STVZSYMDGSBOHJ-UHFFFAOYSA-N 1 2 195.225 2.202 10 30 AEEELO CCCCCC[C@H](C)/C(N)=[NH+]/O 308013317 572399329 /nfs/dbraw/zinc/39/93/29/572399329.db2.gz QDSIHYGSQBKMHS-QMMMGPOBSA-N 1 2 172.272 2.339 10 30 AEEELO CCCCCC[C@@H](C)/C(N)=[NH+]/O 308013306 572399979 /nfs/dbraw/zinc/39/99/79/572399979.db2.gz QDSIHYGSQBKMHS-MRVPVSSYSA-N 1 2 172.272 2.339 10 30 AEEELO CSC1CCC([NH2+][C@@H](C)C#N)CC1 235026852 572401259 /nfs/dbraw/zinc/40/12/59/572401259.db2.gz WJFDWFUKJLWSQW-IDKOKCKLSA-N 1 2 198.335 2.162 10 30 AEEELO CCCC1C[NH+]([C@](C)(C#N)CC)C1 308014810 572401538 /nfs/dbraw/zinc/40/15/38/572401538.db2.gz FOAZLWDGLFYJCA-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CCCC1C[NH+]([C@@](C)(C#N)CC)C1 308014808 572401911 /nfs/dbraw/zinc/40/19/11/572401911.db2.gz FOAZLWDGLFYJCA-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO C=CCCCOc1cc(N)cc[nH+]1 236351494 572406183 /nfs/dbraw/zinc/40/61/83/572406183.db2.gz YRPZZRWUEXKCMK-UHFFFAOYSA-N 1 2 178.235 2.009 10 30 AEEELO CSC1CCC([NH2+][C@H](C)C#N)CC1 235028427 572409945 /nfs/dbraw/zinc/40/99/45/572409945.db2.gz WJFDWFUKJLWSQW-XNWIYYODSA-N 1 2 198.335 2.162 10 30 AEEELO CCC1C[NH+](C(C#N)(CC)CC)C1 308017514 572413735 /nfs/dbraw/zinc/41/37/35/572413735.db2.gz JLVVZHPOXGMGBV-UHFFFAOYSA-N 1 2 180.295 2.411 10 30 AEEELO C[C@@H](C#N)C[NH2+][C@H](C)c1ccoc1 87290179 572415206 /nfs/dbraw/zinc/41/52/06/572415206.db2.gz PGPPYCBFKUSQSC-DTWKUNHWSA-N 1 2 178.235 2.090 10 30 AEEELO CCCCC[NH+]=Cc1c[nH]c(C)n1 238237541 572415993 /nfs/dbraw/zinc/41/59/93/572415993.db2.gz YDZSCPHMUGYYTK-YRNVUSSQSA-N 1 2 179.267 2.327 10 30 AEEELO C[C@H](C#N)C[NH2+][C@@H](C)c1ccoc1 87290176 572416166 /nfs/dbraw/zinc/41/61/66/572416166.db2.gz PGPPYCBFKUSQSC-BDAKNGLRSA-N 1 2 178.235 2.090 10 30 AEEELO C[C@H](C#N)C[NH2+][C@H](C)c1ccoc1 87290178 572418288 /nfs/dbraw/zinc/41/82/88/572418288.db2.gz PGPPYCBFKUSQSC-RKDXNWHRSA-N 1 2 178.235 2.090 10 30 AEEELO C[C@H]([NH2+]C[C@@H](C)C#N)c1ccoc1 87290177 572418313 /nfs/dbraw/zinc/41/83/13/572418313.db2.gz PGPPYCBFKUSQSC-IUCAKERBSA-N 1 2 178.235 2.090 10 30 AEEELO CCCC[C@H](C)C[C@H]([NH3+])C#N 238796831 572420505 /nfs/dbraw/zinc/42/05/05/572420505.db2.gz DABBLGIQLUZVBU-IUCAKERBSA-N 1 2 154.257 2.054 10 30 AEEELO CCCC[C@H](C)C[C@@H]([NH3+])C#N 238796807 572420967 /nfs/dbraw/zinc/42/09/67/572420967.db2.gz DABBLGIQLUZVBU-DTWKUNHWSA-N 1 2 154.257 2.054 10 30 AEEELO CC1([C@](C)(C#N)[NH2+]CC2CC2)CC1 87364328 572432660 /nfs/dbraw/zinc/43/26/60/572432660.db2.gz GVIHJWUSRYTJKI-NSHDSACASA-N 1 2 178.279 2.068 10 30 AEEELO C=CCSCc1ccc(N)[nH+]c1 308020579 572430226 /nfs/dbraw/zinc/43/02/26/572430226.db2.gz UKZGFRLVSWCOCK-UHFFFAOYSA-N 1 2 180.276 2.083 10 30 AEEELO C=CC[C@@H]1Cc2cc(O)ccc2[NH2+]1 307296194 572430546 /nfs/dbraw/zinc/43/05/46/572430546.db2.gz QMOJQMGTCSABHK-SECBINFHSA-N 1 2 175.231 2.305 10 30 AEEELO CC(C)C[NH2+][C@@](C)(C#N)C1(C)CC1 87364243 572431068 /nfs/dbraw/zinc/43/10/68/572431068.db2.gz JPRGEURFEFNMTJ-NSHDSACASA-N 1 2 180.295 2.314 10 30 AEEELO CCC[NH2+][C@@](C)(C#N)C1(C)CC1 87364176 572431498 /nfs/dbraw/zinc/43/14/98/572431498.db2.gz BJXKJGSFHCBHSC-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)C[NH2+][C@](C)(C#N)C1(C)CC1 87364245 572431841 /nfs/dbraw/zinc/43/18/41/572431841.db2.gz JPRGEURFEFNMTJ-LLVKDONJSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@@H](C)[NH2+][C@](C)(C#N)C1(C)CC1 87364372 572431913 /nfs/dbraw/zinc/43/19/13/572431913.db2.gz ILRFMEOANWFIGN-MWLCHTKSSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C)[NH2+][C@](C)(C#N)C1(C)CC1 87364374 572432060 /nfs/dbraw/zinc/43/20/60/572432060.db2.gz ILRFMEOANWFIGN-GXSJLCMTSA-N 1 2 180.295 2.457 10 30 AEEELO C=CCSCc1ccc[nH+]c1N 308022036 572432714 /nfs/dbraw/zinc/43/27/14/572432714.db2.gz VBXKWZGQEVVRRM-UHFFFAOYSA-N 1 2 180.276 2.083 10 30 AEEELO CC[NH+](CC)[C@](C)(C#N)C1(C)CC1 87366454 572433187 /nfs/dbraw/zinc/43/31/87/572433187.db2.gz FRPIBTYYKUVBNP-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H](C)[NH2+][C@@](C)(C#N)C1(C)CC1 87364369 572433197 /nfs/dbraw/zinc/43/31/97/572433197.db2.gz ILRFMEOANWFIGN-KOLCDFICSA-N 1 2 180.295 2.457 10 30 AEEELO CCC[NH2+][C@](C)(C#N)C1(C)CC1 87364178 572433667 /nfs/dbraw/zinc/43/36/67/572433667.db2.gz BJXKJGSFHCBHSC-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO C/C(=[NH+]/Cc1ccccc1)[C@H](C)O 308027038 572434128 /nfs/dbraw/zinc/43/41/28/572434128.db2.gz IPJOOYMOJYMBQN-JMZICWNOSA-N 1 2 177.247 2.028 10 30 AEEELO CCC[N@H+](CC#N)CC1CCC1 83838970 572436486 /nfs/dbraw/zinc/43/64/86/572436486.db2.gz XFVXOBLBNWNWJT-UHFFFAOYSA-N 1 2 166.268 2.022 10 30 AEEELO CCC[N@@H+](CC#N)CC1CCC1 83838970 572436489 /nfs/dbraw/zinc/43/64/89/572436489.db2.gz XFVXOBLBNWNWJT-UHFFFAOYSA-N 1 2 166.268 2.022 10 30 AEEELO C/C(=[NH+]/Cc1ccccc1)[C@@H](C)O 308027042 572436963 /nfs/dbraw/zinc/43/69/63/572436963.db2.gz IPJOOYMOJYMBQN-WJEYQPDNSA-N 1 2 177.247 2.028 10 30 AEEELO CCCCCC[NH2+]C(C)(C)C#N 238241289 572441983 /nfs/dbraw/zinc/44/19/83/572441983.db2.gz KIURKQRRRZULFZ-UHFFFAOYSA-N 1 2 168.284 2.458 10 30 AEEELO C=CC[C@@H](O)c1c[nH+]c(C)cc1C 307356668 572442299 /nfs/dbraw/zinc/44/22/99/572442299.db2.gz ZPISJZUFQLZMQN-LLVKDONJSA-N 1 2 177.247 2.308 10 30 AEEELO CC[C@H](C#N)[NH2+]CC(C1CC1)C1CC1 83894943 572444994 /nfs/dbraw/zinc/44/49/94/572444994.db2.gz FFBAJGZLFQSKPU-LLVKDONJSA-N 1 2 192.306 2.314 10 30 AEEELO CC[C@@H](C#N)[NH2+]CC(C1CC1)C1CC1 83894942 572445899 /nfs/dbraw/zinc/44/58/99/572445899.db2.gz FFBAJGZLFQSKPU-NSHDSACASA-N 1 2 192.306 2.314 10 30 AEEELO CC[C@H](C)C[C@@H](C)[NH2+][C@@H](C)C#N 83864557 572447257 /nfs/dbraw/zinc/44/72/57/572447257.db2.gz VIONDLQDMLPMKV-AEJSXWLSSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@@H](C)SC[C@@]([NH3+])(C#N)C1CC1 68907891 572447705 /nfs/dbraw/zinc/44/77/05/572447705.db2.gz SZRFNKUEENUHDD-SCZZXKLOSA-N 1 2 198.335 2.149 10 30 AEEELO CCC[NH2+][C@](C#N)(CSC)C1CC1 68909794 572447815 /nfs/dbraw/zinc/44/78/15/572447815.db2.gz KOMMTCQBIIWGQE-SNVBAGLBSA-N 1 2 198.335 2.021 10 30 AEEELO CC(C)c1[nH+]cc2n1CCC[C@H]2C=O 107179653 572448002 /nfs/dbraw/zinc/44/80/02/572448002.db2.gz XBIMDQHZDKSTDR-VIFPVBQESA-N 1 2 192.262 2.083 10 30 AEEELO CC(C)c1[nH+]cc2n1CCC[C@@H]2C=O 107179651 572449056 /nfs/dbraw/zinc/44/90/56/572449056.db2.gz XBIMDQHZDKSTDR-SECBINFHSA-N 1 2 192.262 2.083 10 30 AEEELO CC[C@H](C)C[C@H](C)[NH2+][C@@H](C)C#N 83864559 572449122 /nfs/dbraw/zinc/44/91/22/572449122.db2.gz VIONDLQDMLPMKV-GUBZILKMSA-N 1 2 168.284 2.313 10 30 AEEELO CC[N@H+](CC#N)CC(C)(C)CC 308033883 572453994 /nfs/dbraw/zinc/45/39/94/572453994.db2.gz JUAVBFUZZDLGCA-UHFFFAOYSA-N 1 2 168.284 2.268 10 30 AEEELO CC[N@@H+](CC#N)CC(C)(C)CC 308033883 572453997 /nfs/dbraw/zinc/45/39/97/572453997.db2.gz JUAVBFUZZDLGCA-UHFFFAOYSA-N 1 2 168.284 2.268 10 30 AEEELO CCC[N@@H+](CC#N)CCC1CC1 83926683 572454340 /nfs/dbraw/zinc/45/43/40/572454340.db2.gz KDPGTKXQWLUMOS-UHFFFAOYSA-N 1 2 166.268 2.022 10 30 AEEELO CCC[N@H+](CC#N)CCC1CC1 83926683 572454348 /nfs/dbraw/zinc/45/43/48/572454348.db2.gz KDPGTKXQWLUMOS-UHFFFAOYSA-N 1 2 166.268 2.022 10 30 AEEELO CC(C)[N@@H+](CC#N)CCC1CC1 83926698 572455216 /nfs/dbraw/zinc/45/52/16/572455216.db2.gz KFGVIXCTXBVLEN-UHFFFAOYSA-N 1 2 166.268 2.020 10 30 AEEELO CC(C)[N@H+](CC#N)CCC1CC1 83926698 572455223 /nfs/dbraw/zinc/45/52/23/572455223.db2.gz KFGVIXCTXBVLEN-UHFFFAOYSA-N 1 2 166.268 2.020 10 30 AEEELO C=CCCCCCC[NH2+]CC#N 308028342 572458851 /nfs/dbraw/zinc/45/88/51/572458851.db2.gz HZBHNIXSZGOFQW-UHFFFAOYSA-N 1 2 166.268 2.236 10 30 AEEELO CC1(CC[NH2+]CC#N)CCCC1 308033175 572458953 /nfs/dbraw/zinc/45/89/53/572458953.db2.gz JPMODTVLZQTZNM-UHFFFAOYSA-N 1 2 166.268 2.070 10 30 AEEELO C=CCCCC[NH2+][C@H](C#N)CC 308037323 572466845 /nfs/dbraw/zinc/46/68/45/572466845.db2.gz LFBBKBFGFVGTBT-JTQLQIEISA-N 1 2 166.268 2.234 10 30 AEEELO C=CCCCC[NH2+][C@@H](C#N)CC 308037324 572468699 /nfs/dbraw/zinc/46/86/99/572468699.db2.gz LFBBKBFGFVGTBT-SNVBAGLBSA-N 1 2 166.268 2.234 10 30 AEEELO C=CC[N@@H+](C)c1ccc(N)c(C)c1 307339980 572475508 /nfs/dbraw/zinc/47/55/08/572475508.db2.gz SFYNPHWUKHGERR-UHFFFAOYSA-N 1 2 176.263 2.199 10 30 AEEELO C=CC[N@H+](C)c1ccc(N)c(C)c1 307339980 572475509 /nfs/dbraw/zinc/47/55/09/572475509.db2.gz SFYNPHWUKHGERR-UHFFFAOYSA-N 1 2 176.263 2.199 10 30 AEEELO CC1(C)[C@H]2CC[C@@H]1[C@@H](C[C@@H]([NH3+])C#N)C2 141411079 572479347 /nfs/dbraw/zinc/47/93/47/572479347.db2.gz YAFYSWOHWASWCD-LMLFDSFASA-N 1 2 192.306 2.300 10 30 AEEELO CC[C@H](C#N)[NH2+]CC1(CC)CC1 231971838 572484267 /nfs/dbraw/zinc/48/42/67/572484267.db2.gz YOCUDGOIFJIOPU-SECBINFHSA-N 1 2 166.268 2.068 10 30 AEEELO CC#CC[C@@H](O)c1cc(C)cc(C)[nH+]1 307456672 572489627 /nfs/dbraw/zinc/48/96/27/572489627.db2.gz GALXVGVWNSRDIP-GFCCVEGCSA-N 1 2 189.258 2.145 10 30 AEEELO CCCCOCC[C@@H](C#N)[NH2+]C(C)C 62447917 572497592 /nfs/dbraw/zinc/49/75/92/572497592.db2.gz QMBAMJVXESTJGO-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO CCC[NH2+][C@H](C#N)CCOC(C)(C)C 62442148 572497818 /nfs/dbraw/zinc/49/78/18/572497818.db2.gz ZFSYCGFKPNMPDN-JTQLQIEISA-N 1 2 198.310 2.083 10 30 AEEELO CCCCCOCC[C@@H](C#N)[NH2+]CC 62447962 572499257 /nfs/dbraw/zinc/49/92/57/572499257.db2.gz SKSXZBRQPMDTIM-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO C=CCO[NH2+]CC(C)(C)C(C)C 713266093 572500529 /nfs/dbraw/zinc/50/05/29/572500529.db2.gz SLYAWTAWHRQZHY-UHFFFAOYSA-N 1 2 171.284 2.376 10 30 AEEELO C=CC[C@H](O)c1c[nH+]c(C)cc1C 307356669 572502070 /nfs/dbraw/zinc/50/20/70/572502070.db2.gz ZPISJZUFQLZMQN-NSHDSACASA-N 1 2 177.247 2.308 10 30 AEEELO CC[NH2+][C@H](C#N)CC1CCCCC1 87473574 572505697 /nfs/dbraw/zinc/50/56/97/572505697.db2.gz BCJXJQPSAZDNJV-NSHDSACASA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@@H](CO)/[NH+]=C(/C)c1ccccc1 238276678 572506353 /nfs/dbraw/zinc/50/63/53/572506353.db2.gz YARSPYLCGVVUAD-IXJPEXDMSA-N 1 2 191.274 2.267 10 30 AEEELO CC[NH2+][C@@H](C#N)CC1CCCCC1 87473575 572507051 /nfs/dbraw/zinc/50/70/51/572507051.db2.gz BCJXJQPSAZDNJV-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO C[C@@]([NH3+])(C#N)CSc1cccs1 45216677 572518414 /nfs/dbraw/zinc/51/84/14/572518414.db2.gz VXILYUILEKQLMY-MRVPVSSYSA-N 1 2 198.316 2.081 10 30 AEEELO C[NH2+][C@@](C)(C#N)CCSC(C)C 45220212 572518446 /nfs/dbraw/zinc/51/84/46/572518446.db2.gz JYSBKASPXMPXFQ-SECBINFHSA-N 1 2 186.324 2.020 10 30 AEEELO C[C@@]([NH3+])(C#N)CSc1ccccc1 45217330 572518953 /nfs/dbraw/zinc/51/89/53/572518953.db2.gz CLCFSKSHCPVAPN-SNVBAGLBSA-N 1 2 192.287 2.020 10 30 AEEELO C[C@]([NH3+])(C#N)CSc1ccccc1 45217329 572519069 /nfs/dbraw/zinc/51/90/69/572519069.db2.gz CLCFSKSHCPVAPN-JTQLQIEISA-N 1 2 192.287 2.020 10 30 AEEELO CC[N@H+](CC(C)(C)C)[C@@H](C)C#N 308051064 572519380 /nfs/dbraw/zinc/51/93/80/572519380.db2.gz SAKIRYJUDZRJLY-VIFPVBQESA-N 1 2 168.284 2.266 10 30 AEEELO CC[N@@H+](CC(C)(C)C)[C@@H](C)C#N 308051064 572519381 /nfs/dbraw/zinc/51/93/81/572519381.db2.gz SAKIRYJUDZRJLY-VIFPVBQESA-N 1 2 168.284 2.266 10 30 AEEELO CC[N@H+](CC(C)(C)C)[C@H](C)C#N 308051061 572519636 /nfs/dbraw/zinc/51/96/36/572519636.db2.gz SAKIRYJUDZRJLY-SECBINFHSA-N 1 2 168.284 2.266 10 30 AEEELO CC[N@@H+](CC(C)(C)C)[C@H](C)C#N 308051061 572519640 /nfs/dbraw/zinc/51/96/40/572519640.db2.gz SAKIRYJUDZRJLY-SECBINFHSA-N 1 2 168.284 2.266 10 30 AEEELO C[C@]([NH3+])(C#N)CSC1CCCCC1 45220031 572519847 /nfs/dbraw/zinc/51/98/47/572519847.db2.gz HJRIPDJAFQHNPI-JTQLQIEISA-N 1 2 198.335 2.293 10 30 AEEELO N#CCn1c[nH+]c(C2CCCCC2)c1 74275685 572527700 /nfs/dbraw/zinc/52/77/00/572527700.db2.gz DAOAQSYTBHTFKH-UHFFFAOYSA-N 1 2 189.262 2.454 10 30 AEEELO CC1CCC(C[NH2+][C@@H](C)C#N)CC1 63145194 572531966 /nfs/dbraw/zinc/53/19/66/572531966.db2.gz VPFUTAVCSAMUSM-YVNMAJEFSA-N 1 2 180.295 2.314 10 30 AEEELO CSC1(C[NH2+][C@@H](C)C#N)CCCC1 235128477 572532261 /nfs/dbraw/zinc/53/22/61/572532261.db2.gz GZWJTRMGRPPTMG-VIFPVBQESA-N 1 2 198.335 2.164 10 30 AEEELO CC1CCC(C[NH2+][C@H](C)C#N)CC1 63145196 572532659 /nfs/dbraw/zinc/53/26/59/572532659.db2.gz VPFUTAVCSAMUSM-HSOILSAZSA-N 1 2 180.295 2.314 10 30 AEEELO CCc1ccc(/C=[NH+]/C[C@H](C)O)cc1 238294186 572534677 /nfs/dbraw/zinc/53/46/77/572534677.db2.gz QSAOPRARUTWNDQ-YWEFTTLKSA-N 1 2 191.274 2.049 10 30 AEEELO CCc1ccc(/C=[NH+]/C[C@@H](C)O)cc1 238294172 572534845 /nfs/dbraw/zinc/53/48/45/572534845.db2.gz QSAOPRARUTWNDQ-QQMDNXKGSA-N 1 2 191.274 2.049 10 30 AEEELO CCc1cn(-c2ccccc2C#N)c[nH+]1 238298922 572542868 /nfs/dbraw/zinc/54/28/68/572542868.db2.gz NSAAKWYNGZELOY-UHFFFAOYSA-N 1 2 197.241 2.306 10 30 AEEELO CC[C@H](CO)/[NH+]=C(/C)c1ccccc1 238310955 572550362 /nfs/dbraw/zinc/55/03/62/572550362.db2.gz YARSPYLCGVVUAD-YGYTWAPGSA-N 1 2 191.274 2.267 10 30 AEEELO C=C(C)CO[NH2+]C1CCCC1 307566905 572555604 /nfs/dbraw/zinc/55/56/04/572555604.db2.gz PDZGXXQKZAOHLQ-UHFFFAOYSA-N 1 2 155.241 2.026 10 30 AEEELO CCC#C[C@@H](C)[NH2+][C@H](C)c1ccon1 306176391 572564784 /nfs/dbraw/zinc/56/47/84/572564784.db2.gz NTIFPNNUAAHAHA-NXEZZACHSA-N 1 2 192.262 2.127 10 30 AEEELO C=C(CC)C[NH2+]c1ccc(N)c(N)c1 307571289 572572299 /nfs/dbraw/zinc/57/22/99/572572299.db2.gz XRYYFTMYBLYANG-UHFFFAOYSA-N 1 2 191.278 2.229 10 30 AEEELO C#CCO[NH2+][C@@H]1CCC(C)(C)C[C@@H]1C 306218530 572572854 /nfs/dbraw/zinc/57/28/54/572572854.db2.gz OIPAHRHWZZFUIJ-WDEREUQCSA-N 1 2 195.306 2.356 10 30 AEEELO CC[C@@H](C)[NH2+][C@@H](C#N)C1CCC1 87585299 572584157 /nfs/dbraw/zinc/58/41/57/572584157.db2.gz AKZXKGAGICCTDN-SCZZXKLOSA-N 1 2 166.268 2.067 10 30 AEEELO C=C([NH2+]C1CCCCC1)C(OC)OC 238343412 572577518 /nfs/dbraw/zinc/57/75/18/572577518.db2.gz HQAPAADBDWHAMG-UHFFFAOYSA-N 1 2 199.294 2.041 10 30 AEEELO C=C(C)[C@H](O)c1cc(C)cc(C)[nH+]1 306288232 572579246 /nfs/dbraw/zinc/57/92/46/572579246.db2.gz MCKLOEIMRDBZHQ-NSHDSACASA-N 1 2 177.247 2.308 10 30 AEEELO C=C(C)[C@@H](O)c1cc(C)cc(C)[nH+]1 306288231 572580196 /nfs/dbraw/zinc/58/01/96/572580196.db2.gz MCKLOEIMRDBZHQ-LLVKDONJSA-N 1 2 177.247 2.308 10 30 AEEELO CC[C@@H](C)[NH2+][C@H](C#N)C1CCC1 87585301 572582452 /nfs/dbraw/zinc/58/24/52/572582452.db2.gz AKZXKGAGICCTDN-PSASIEDQSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@H](C)[NH2+][C@@H](C#N)C1CCC1 87585300 572583246 /nfs/dbraw/zinc/58/32/46/572583246.db2.gz AKZXKGAGICCTDN-WPRPVWTQSA-N 1 2 166.268 2.067 10 30 AEEELO C#CCC[N@H+]1CCCC[C@@H]1C(F)F 306201748 572583336 /nfs/dbraw/zinc/58/33/36/572583336.db2.gz OSUGCCJIOLCKPY-SECBINFHSA-N 1 2 187.233 2.129 10 30 AEEELO C#CCC[N@@H+]1CCCC[C@@H]1C(F)F 306201748 572583342 /nfs/dbraw/zinc/58/33/42/572583342.db2.gz OSUGCCJIOLCKPY-SECBINFHSA-N 1 2 187.233 2.129 10 30 AEEELO CC(C)c1[nH+]cn2c1[C@@H](S)CC2 74300068 572583381 /nfs/dbraw/zinc/58/33/81/572583381.db2.gz BOCSDYHEVGSUCV-ZETCQYMHSA-N 1 2 182.292 2.381 10 30 AEEELO CC[C@H](C)[NH2+][C@H](C#N)C1CCC1 87585302 572584575 /nfs/dbraw/zinc/58/45/75/572584575.db2.gz AKZXKGAGICCTDN-WCBMZHEXSA-N 1 2 166.268 2.067 10 30 AEEELO CC(C)c1[nH+]cn2c1[C@H](S)CC2 74300070 572585165 /nfs/dbraw/zinc/58/51/65/572585165.db2.gz BOCSDYHEVGSUCV-SSDOTTSWSA-N 1 2 182.292 2.381 10 30 AEEELO CC[NH+](CC)[C@@H](C#N)C1CCC1 87585768 572587812 /nfs/dbraw/zinc/58/78/12/572587812.db2.gz HEIAMDLXHGEWAI-JTQLQIEISA-N 1 2 166.268 2.020 10 30 AEEELO CC[NH+](CC)[C@H](C#N)C1CCC1 87585769 572589322 /nfs/dbraw/zinc/58/93/22/572589322.db2.gz HEIAMDLXHGEWAI-SNVBAGLBSA-N 1 2 166.268 2.020 10 30 AEEELO C#CCO[NH2+][C@@H]1C[C@H](C)CC(C)(C)C1 306335564 572606263 /nfs/dbraw/zinc/60/62/63/572606263.db2.gz JRGSYWPWJXURTI-WDEREUQCSA-N 1 2 195.306 2.356 10 30 AEEELO CC[C@H](C#N)[NH+]1C[C@@H](C)S[C@H](C)C1 69908499 572604321 /nfs/dbraw/zinc/60/43/21/572604321.db2.gz HHJWJXQJZPXJNA-OPRDCNLKSA-N 1 2 198.335 2.114 10 30 AEEELO C#CCO[NH2+][C@H]1C[C@H](C)CC(C)(C)C1 306335563 572605750 /nfs/dbraw/zinc/60/57/50/572605750.db2.gz JRGSYWPWJXURTI-QWRGUYRKSA-N 1 2 195.306 2.356 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1C[C@H](C)S[C@H](C)C1 69908496 572606470 /nfs/dbraw/zinc/60/64/70/572606470.db2.gz HHJWJXQJZPXJNA-AEJSXWLSSA-N 1 2 198.335 2.114 10 30 AEEELO CC[C@@H](C#N)[N@H+]1C[C@H](C)S[C@H](C)C1 69908496 572606473 /nfs/dbraw/zinc/60/64/73/572606473.db2.gz HHJWJXQJZPXJNA-AEJSXWLSSA-N 1 2 198.335 2.114 10 30 AEEELO CC[C@H](C#N)[N@@H+]1C[C@H](C)S[C@H](C)C1 69908497 572606596 /nfs/dbraw/zinc/60/65/96/572606596.db2.gz HHJWJXQJZPXJNA-KXUCPTDWSA-N 1 2 198.335 2.114 10 30 AEEELO CC[C@H](C#N)[N@H+]1C[C@H](C)S[C@H](C)C1 69908497 572606598 /nfs/dbraw/zinc/60/65/98/572606598.db2.gz HHJWJXQJZPXJNA-KXUCPTDWSA-N 1 2 198.335 2.114 10 30 AEEELO C=CCN(C)c1ccc([NH2+]C)cc1 115191897 572609334 /nfs/dbraw/zinc/60/93/34/572609334.db2.gz LCBSNWFWZPQXTP-UHFFFAOYSA-N 1 2 176.263 2.351 10 30 AEEELO CCC[NH2+][C@H](C#N)[C@@H](C)C(C)C 308076988 572609709 /nfs/dbraw/zinc/60/97/09/572609709.db2.gz GHPXPPSYJAIZFM-VHSXEESVSA-N 1 2 168.284 2.170 10 30 AEEELO CCC[NH2+][C@@H](C#N)[C@@H](C)C(C)C 308076987 572609849 /nfs/dbraw/zinc/60/98/49/572609849.db2.gz GHPXPPSYJAIZFM-UWVGGRQHSA-N 1 2 168.284 2.170 10 30 AEEELO C#CCC[NH2+]c1ccc2c(c1)CCO2 306368201 572610049 /nfs/dbraw/zinc/61/00/49/572610049.db2.gz JIKOMRQHKIJQCS-UHFFFAOYSA-N 1 2 187.242 2.057 10 30 AEEELO CCC[NH2+][C@H](C#N)[C@H](C)C(C)C 308076985 572610421 /nfs/dbraw/zinc/61/04/21/572610421.db2.gz GHPXPPSYJAIZFM-NXEZZACHSA-N 1 2 168.284 2.170 10 30 AEEELO C#CCO[NH2+][C@@H]1C[C@@H](C)CC(C)(C)C1 306335561 572611586 /nfs/dbraw/zinc/61/15/86/572611586.db2.gz 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572625905 /nfs/dbraw/zinc/62/59/05/572625905.db2.gz VMQQUNKNKGPCRE-UWVGGRQHSA-N 1 2 166.268 2.163 10 30 AEEELO C#CCC[C@@H]([NH2+]N)[C@H](CC)CC(C)C 308077090 572626202 /nfs/dbraw/zinc/62/62/02/572626202.db2.gz WWRQOFLIMHNROQ-VXGBXAGGSA-N 1 2 196.338 2.304 10 30 AEEELO C#CCC[C@H]([NH2+]N)[C@H](CC)CC(C)C 308077087 572626216 /nfs/dbraw/zinc/62/62/16/572626216.db2.gz WWRQOFLIMHNROQ-NEPJUHHUSA-N 1 2 196.338 2.304 10 30 AEEELO C[C@H](C#N)[NH+]1CCCCCCC1 47916407 572627540 /nfs/dbraw/zinc/62/75/40/572627540.db2.gz MLMJRVWFDYLEML-SNVBAGLBSA-N 1 2 166.268 2.165 10 30 AEEELO CCCCCC[NH2+][C@@H](C)C#N 70019804 572629159 /nfs/dbraw/zinc/62/91/59/572629159.db2.gz ZTTWBBTXXSPAKG-VIFPVBQESA-N 1 2 154.257 2.068 10 30 AEEELO C[C@@H](C#N)[NH+]1CCCCCCC1 47916405 572629621 /nfs/dbraw/zinc/62/96/21/572629621.db2.gz MLMJRVWFDYLEML-JTQLQIEISA-N 1 2 166.268 2.165 10 30 AEEELO N#CCn1c[nH+]c(C2CCCC2)c1 74308609 572629836 /nfs/dbraw/zinc/62/98/36/572629836.db2.gz MWNUTDTUEDVTHH-UHFFFAOYSA-N 1 2 175.235 2.064 10 30 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572925802 /nfs/dbraw/zinc/92/58/02/572925802.db2.gz OHLWBKCWHMZPBV-MRVPVSSYSA-N 1 2 188.221 2.020 10 30 AEEELO N#CCCC[N@@H+]1CCC[C@@H]1C(F)F 308191428 572925803 /nfs/dbraw/zinc/92/58/03/572925803.db2.gz OHLWBKCWHMZPBV-MRVPVSSYSA-N 1 2 188.221 2.020 10 30 AEEELO CCC[C@](C#N)([NH2+]C1CC1)C1CC1 308194960 572925821 /nfs/dbraw/zinc/92/58/21/572925821.db2.gz QGNHSGJVTWDRGQ-LLVKDONJSA-N 1 2 178.279 2.211 10 30 AEEELO CCC[C@@](C#N)([NH2+]C1CC1)C1CC1 308194961 572926425 /nfs/dbraw/zinc/92/64/25/572926425.db2.gz QGNHSGJVTWDRGQ-NSHDSACASA-N 1 2 178.279 2.211 10 30 AEEELO Cc1[nH+]c2ccc(F)cc2n1CC#N 75972663 572926916 /nfs/dbraw/zinc/92/69/16/572926916.db2.gz ACEYZQFWUCUWMJ-UHFFFAOYSA-N 1 2 189.193 2.007 10 30 AEEELO Cc1[nH+]c2cc(F)ccc2n1CC#N 75972664 572927759 /nfs/dbraw/zinc/92/77/59/572927759.db2.gz WGEUFSDGAVTKIX-UHFFFAOYSA-N 1 2 189.193 2.007 10 30 AEEELO Cc1[nH+]c2cccc(F)c2n1CC#N 75972662 572928153 /nfs/dbraw/zinc/92/81/53/572928153.db2.gz JWLFWPJWEHZKNS-UHFFFAOYSA-N 1 2 189.193 2.007 10 30 AEEELO CCCC(CCC)=[NH+]n1cncn1 308203867 572933234 /nfs/dbraw/zinc/93/32/34/572933234.db2.gz XFMGFZQHKVTASG-UHFFFAOYSA-N 1 2 180.255 2.082 10 30 AEEELO CC[C@H](C)[NH2+][C@H](C#N)C1(SC)CC1 308206666 572935750 /nfs/dbraw/zinc/93/57/50/572935750.db2.gz ZJIWJQLVPFFIMN-DTWKUNHWSA-N 1 2 198.335 2.162 10 30 AEEELO CC[C@@H](C)[NH2+][C@@H](C#N)C1(SC)CC1 308206664 572936383 /nfs/dbraw/zinc/93/63/83/572936383.db2.gz ZJIWJQLVPFFIMN-BDAKNGLRSA-N 1 2 198.335 2.162 10 30 AEEELO CC(C)[NH2+]C(C#N)(C1CC1)C1CC1 308206608 572936819 /nfs/dbraw/zinc/93/68/19/572936819.db2.gz IJTZODFDBHNBHR-UHFFFAOYSA-N 1 2 178.279 2.067 10 30 AEEELO CC[C@H](C)[NH2+][C@@H](C#N)C1(SC)CC1 308206668 572936876 /nfs/dbraw/zinc/93/68/76/572936876.db2.gz ZJIWJQLVPFFIMN-IUCAKERBSA-N 1 2 198.335 2.162 10 30 AEEELO CCCC1CC[NH+]([C@@H](C)C#N)CC1 50893799 572939103 /nfs/dbraw/zinc/93/91/03/572939103.db2.gz YIGHEOJWUAICLC-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO C=C/C=C\CC[N@@H+]1CCCC[C@@H]1C#N 713643042 572939114 /nfs/dbraw/zinc/93/91/14/572939114.db2.gz GOPGWGMWAWNKTP-VSQXVHSFSA-N 1 2 190.290 2.497 10 30 AEEELO C=C/C=C\CC[N@H+]1CCCC[C@@H]1C#N 713643042 572939116 /nfs/dbraw/zinc/93/91/16/572939116.db2.gz GOPGWGMWAWNKTP-VSQXVHSFSA-N 1 2 190.290 2.497 10 30 AEEELO CCCC1CC[NH+]([C@H](C)C#N)CC1 50893800 572939511 /nfs/dbraw/zinc/93/95/11/572939511.db2.gz YIGHEOJWUAICLC-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO CCC[NH2+][C@H](C#N)[C@@H]1CCCSC1 308197475 572939932 /nfs/dbraw/zinc/93/99/32/572939932.db2.gz SAQPFAYRPLSWNW-NXEZZACHSA-N 1 2 198.335 2.021 10 30 AEEELO C=CC[NH2+]C(C#N)(C(C)C)C(C)C 308196715 572940152 /nfs/dbraw/zinc/94/01/52/572940152.db2.gz NBLYEVALSJRISD-UHFFFAOYSA-N 1 2 180.295 2.336 10 30 AEEELO CCC[NH2+][C@@H](C#N)[C@H]1CCCSC1 308197476 572940390 /nfs/dbraw/zinc/94/03/90/572940390.db2.gz SAQPFAYRPLSWNW-UWVGGRQHSA-N 1 2 198.335 2.021 10 30 AEEELO CCC[NH2+][C@@H](C#N)[C@@H]1CCCSC1 308197478 572940471 /nfs/dbraw/zinc/94/04/71/572940471.db2.gz SAQPFAYRPLSWNW-ZJUUUORDSA-N 1 2 198.335 2.021 10 30 AEEELO CCC[NH2+][C@H](C#N)[C@H]1CCCSC1 308197477 572940476 /nfs/dbraw/zinc/94/04/76/572940476.db2.gz SAQPFAYRPLSWNW-VHSXEESVSA-N 1 2 198.335 2.021 10 30 AEEELO C=CC[C@H](C)[C@@H](C)[N@H+](CC)CC#N 308208880 572946203 /nfs/dbraw/zinc/94/62/03/572946203.db2.gz FENXNHDIZJNKMT-WDEREUQCSA-N 1 2 180.295 2.433 10 30 AEEELO C=CC[C@H](C)[C@@H](C)[N@@H+](CC)CC#N 308208880 572946206 /nfs/dbraw/zinc/94/62/06/572946206.db2.gz FENXNHDIZJNKMT-WDEREUQCSA-N 1 2 180.295 2.433 10 30 AEEELO C[NH2+][C@@]1(C#N)CCC[C@H]1CCSC 86535680 572951775 /nfs/dbraw/zinc/95/17/75/572951775.db2.gz HQSWNQJOSUCIRQ-VHSXEESVSA-N 1 2 198.335 2.021 10 30 AEEELO C[NH2+][C@]1(C#N)CCC[C@H]1CCSC 86535678 572951987 /nfs/dbraw/zinc/95/19/87/572951987.db2.gz HQSWNQJOSUCIRQ-UWVGGRQHSA-N 1 2 198.335 2.021 10 30 AEEELO C[NH2+][C@]1(C#N)CCC[C@@H]1CCSC 86535675 572952159 /nfs/dbraw/zinc/95/21/59/572952159.db2.gz HQSWNQJOSUCIRQ-ZJUUUORDSA-N 1 2 198.335 2.021 10 30 AEEELO CCCCC[NH2+][C@@H](C#N)C(C)C 58518327 572952492 /nfs/dbraw/zinc/95/24/92/572952492.db2.gz XZLLKMRBPCSHND-JTQLQIEISA-N 1 2 168.284 2.314 10 30 AEEELO CCCCC[NH2+][C@H](C#N)C(C)C 58518330 572952531 /nfs/dbraw/zinc/95/25/31/572952531.db2.gz XZLLKMRBPCSHND-SNVBAGLBSA-N 1 2 168.284 2.314 10 30 AEEELO C[NH2+][C@@]1(C#N)CCC[C@@H]1CCSC 86535676 572952585 /nfs/dbraw/zinc/95/25/85/572952585.db2.gz HQSWNQJOSUCIRQ-NXEZZACHSA-N 1 2 198.335 2.021 10 30 AEEELO CCCC(Nc1ccccc1)=[NH+]N 58565971 572954399 /nfs/dbraw/zinc/95/43/99/572954399.db2.gz BAGJOLRLAORAJV-UHFFFAOYSA-N 1 2 177.251 2.171 10 30 AEEELO C[C@H]1C[C@@H]1C(Nc1ccccc1)=[NH+]N 58566030 572954029 /nfs/dbraw/zinc/95/40/29/572954029.db2.gz SEYIMUZBTPMWBY-WPRPVWTQSA-N 1 2 189.262 2.027 10 30 AEEELO CC[C@H](C)C(Nc1ccccc1)=[NH+]N 58565949 572954376 /nfs/dbraw/zinc/95/43/76/572954376.db2.gz RBTBSRMVAJLBGO-VIFPVBQESA-N 1 2 191.278 2.417 10 30 AEEELO CC(C)CC(Nc1ccccc1)=[NH+]N 58565927 572954460 /nfs/dbraw/zinc/95/44/60/572954460.db2.gz PIHODRGDWWZRSM-UHFFFAOYSA-N 1 2 191.278 2.417 10 30 AEEELO C[C@@H]1C[C@@H]1C(Nc1ccccc1)=[NH+]N 58566028 572954668 /nfs/dbraw/zinc/95/46/68/572954668.db2.gz SEYIMUZBTPMWBY-SCZZXKLOSA-N 1 2 189.262 2.027 10 30 AEEELO CC(C)C(Nc1ccccc1)=[NH+]N 58566054 572954677 /nfs/dbraw/zinc/95/46/77/572954677.db2.gz ATYWTAATSCAYQN-UHFFFAOYSA-N 1 2 177.251 2.027 10 30 AEEELO C[C@H]1C[C@H]1C(Nc1ccccc1)=[NH+]N 58566034 572954846 /nfs/dbraw/zinc/95/48/46/572954846.db2.gz SEYIMUZBTPMWBY-WCBMZHEXSA-N 1 2 189.262 2.027 10 30 AEEELO C=C/C=C/CC[N@@H+](C)C(C)(C)C#N 713655095 572967945 /nfs/dbraw/zinc/96/79/45/572967945.db2.gz IBGZPDGYAVGPMM-VOTSOKGWSA-N 1 2 178.279 2.353 10 30 AEEELO C=C/C=C/CC[N@H+](C)C(C)(C)C#N 713655095 572967947 /nfs/dbraw/zinc/96/79/47/572967947.db2.gz IBGZPDGYAVGPMM-VOTSOKGWSA-N 1 2 178.279 2.353 10 30 AEEELO C=C/C=C\CC[N@@H+](C)C(C)(C)C#N 713655093 572968490 /nfs/dbraw/zinc/96/84/90/572968490.db2.gz IBGZPDGYAVGPMM-SREVYHEPSA-N 1 2 178.279 2.353 10 30 AEEELO C=C/C=C\CC[N@H+](C)C(C)(C)C#N 713655093 572968491 /nfs/dbraw/zinc/96/84/91/572968491.db2.gz IBGZPDGYAVGPMM-SREVYHEPSA-N 1 2 178.279 2.353 10 30 AEEELO C=CC[C@H](O)c1c[nH+]cn1C(C)C 86716162 572972818 /nfs/dbraw/zinc/97/28/18/572972818.db2.gz FLOZIVDCZMKCEJ-JTQLQIEISA-N 1 2 180.251 2.074 10 30 AEEELO C=CC[C@@H](O)c1c[nH+]cn1C(C)C 86716160 572972449 /nfs/dbraw/zinc/97/24/49/572972449.db2.gz FLOZIVDCZMKCEJ-SNVBAGLBSA-N 1 2 180.251 2.074 10 30 AEEELO CCCn1cc[nH+]c1CC[C@@H](C)C=O 86753740 572977564 /nfs/dbraw/zinc/97/75/64/572977564.db2.gz XGIBJEUHPWXMOR-SNVBAGLBSA-N 1 2 194.278 2.061 10 30 AEEELO CCCn1cc[nH+]c1CC[C@H](C)C=O 86753743 572978597 /nfs/dbraw/zinc/97/85/97/572978597.db2.gz XGIBJEUHPWXMOR-JTQLQIEISA-N 1 2 194.278 2.061 10 30 AEEELO SCc1c[nH+]c2cccc(Cl)n12 258468485 572993536 /nfs/dbraw/zinc/99/35/36/572993536.db2.gz HMNRFGIBMYELGF-UHFFFAOYSA-N 1 2 198.678 2.418 10 30 AEEELO CC(C)(C)n1cccc1[C@H]([NH3+])CC#N 104524429 572993611 /nfs/dbraw/zinc/99/36/11/572993611.db2.gz MDNASKVCEVEVHC-SECBINFHSA-N 1 2 191.278 2.157 10 30 AEEELO CC1(C)[C@H]2CC[C@]1(C)/C(=[NH+]\CCO)C2 238244345 573004336 /nfs/dbraw/zinc/00/43/36/573004336.db2.gz YTOTYMKKQUDVAF-WFIVIVENSA-N 1 2 195.306 2.266 10 30 AEEELO COc1ccc([C@@H](S)[NH+](C)C)cc1 259598307 573004643 /nfs/dbraw/zinc/00/46/43/573004643.db2.gz QKYAUWANCHTEOW-SNVBAGLBSA-N 1 2 197.303 2.185 10 30 AEEELO COc1ccc([C@H](S)[NH+](C)C)cc1 259598303 573005286 /nfs/dbraw/zinc/00/52/86/573005286.db2.gz QKYAUWANCHTEOW-JTQLQIEISA-N 1 2 197.303 2.185 10 30 AEEELO CSCCC[C@@]1(C#N)CCCC[NH2+]1 308221590 573009481 /nfs/dbraw/zinc/00/94/81/573009481.db2.gz OLRVPWDMIFNBEW-SNVBAGLBSA-N 1 2 198.335 2.165 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H](C)CCC1CC1 308475472 573009817 /nfs/dbraw/zinc/00/98/17/573009817.db2.gz LUTYZTUSDHEMLZ-ONGXEEELSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H](C)CCC1CC1 308475444 573009894 /nfs/dbraw/zinc/00/98/94/573009894.db2.gz LUTYZTUSDHEMLZ-GXSJLCMTSA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)C(C#N)([NH2+]C1CC1)C(C)C 308232298 573012720 /nfs/dbraw/zinc/01/27/20/573012720.db2.gz UAKMEIFYKHOJLK-UHFFFAOYSA-N 1 2 180.295 2.313 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@H](C)CCC1CC1 308475453 573012802 /nfs/dbraw/zinc/01/28/02/573012802.db2.gz LUTYZTUSDHEMLZ-KOLCDFICSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H](C)CCC1CC1 308475463 573013004 /nfs/dbraw/zinc/01/30/04/573013004.db2.gz LUTYZTUSDHEMLZ-MWLCHTKSSA-N 1 2 180.295 2.457 10 30 AEEELO C=CC[N@@H+](CC)C[C@@H](F)C(F)(F)F 308225461 573019525 /nfs/dbraw/zinc/01/95/25/573019525.db2.gz MTXSDNSCSPTLLH-SSDOTTSWSA-N 1 2 199.191 2.395 10 30 AEEELO C=CC[N@H+](CC)C[C@@H](F)C(F)(F)F 308225461 573019530 /nfs/dbraw/zinc/01/95/30/573019530.db2.gz MTXSDNSCSPTLLH-SSDOTTSWSA-N 1 2 199.191 2.395 10 30 AEEELO CC(C)/C=[NH+]\[C@H](CO)c1ccccc1 308484354 573019997 /nfs/dbraw/zinc/01/99/97/573019997.db2.gz KSUPUKGJXGHKJX-YFBAIUBQSA-N 1 2 191.274 2.447 10 30 AEEELO CC(C)/C=[NH+]/[C@H](CO)c1ccccc1 308484348 573020491 /nfs/dbraw/zinc/02/04/91/573020491.db2.gz KSUPUKGJXGHKJX-FMNNIJNLSA-N 1 2 191.274 2.447 10 30 AEEELO CC[N@@H+](CC#N)C[C@@H]1CC[C@H](C)C1 308229271 573027942 /nfs/dbraw/zinc/02/79/42/573027942.db2.gz OCQDWILAJTZHJB-WDEREUQCSA-N 1 2 180.295 2.268 10 30 AEEELO CC[N@H+](CC#N)C[C@@H]1CC[C@H](C)C1 308229271 573027937 /nfs/dbraw/zinc/02/79/37/573027937.db2.gz OCQDWILAJTZHJB-WDEREUQCSA-N 1 2 180.295 2.268 10 30 AEEELO C=CCNc1cc(C)[nH+]c(C)c1C#N 87975059 573032822 /nfs/dbraw/zinc/03/28/22/573032822.db2.gz GLBVURSQKQUENU-UHFFFAOYSA-N 1 2 187.246 2.168 10 30 AEEELO Cc1c(C2CC2)[nH+]c2cc(C#N)ccn12 224570996 573035687 /nfs/dbraw/zinc/03/56/87/573035687.db2.gz CDJBPXKFUGTKJO-UHFFFAOYSA-N 1 2 197.241 2.392 10 30 AEEELO CCCCCCCC[NH2+]N(C)C 113891014 573046014 /nfs/dbraw/zinc/04/60/14/573046014.db2.gz NCDSKRXSDQQGNY-UHFFFAOYSA-N 1 2 172.316 2.413 10 30 AEEELO C#Cc1[nH+]c(C)[nH]c1CCCC 238260388 573052377 /nfs/dbraw/zinc/05/23/77/573052377.db2.gz CATJKHTXMURGJC-UHFFFAOYSA-N 1 2 162.236 2.042 10 30 AEEELO CC[C@@H](C)[NH2+][C@@H](C#N)C1(C)CCC1 686127183 573052641 /nfs/dbraw/zinc/05/26/41/573052641.db2.gz CDBWRPXPKGRLGB-ZJUUUORDSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C)[NH2+][C@H](C#N)C1(C)CCC1 686127180 573054490 /nfs/dbraw/zinc/05/44/90/573054490.db2.gz CDBWRPXPKGRLGB-VHSXEESVSA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)(CCC#N)CNc1c[nH]c[nH+]1 308487773 573057707 /nfs/dbraw/zinc/05/77/07/573057707.db2.gz APFWBGVVDRVKOT-UHFFFAOYSA-N 1 2 192.266 2.152 10 30 AEEELO CC[C@H](C)[NH2+][C@@H](C#N)C1(C)CCC1 686127178 573059090 /nfs/dbraw/zinc/05/90/90/573059090.db2.gz CDBWRPXPKGRLGB-UWVGGRQHSA-N 1 2 180.295 2.457 10 30 AEEELO C#Cc1cc(F)c(C[NH+](C)C)c(F)c1 114167242 573062751 /nfs/dbraw/zinc/06/27/51/573062751.db2.gz TZGXINPGKJJHJY-UHFFFAOYSA-N 1 2 195.212 2.008 10 30 AEEELO C=C(Cl)C[N@@H+](C)Cc1cccn1C 308254127 573072398 /nfs/dbraw/zinc/07/23/98/573072398.db2.gz HUVLUWFSPLZMEV-UHFFFAOYSA-N 1 2 198.697 2.209 10 30 AEEELO C=C(Cl)C[N@H+](C)Cc1cccn1C 308254127 573072404 /nfs/dbraw/zinc/07/24/04/573072404.db2.gz HUVLUWFSPLZMEV-UHFFFAOYSA-N 1 2 198.697 2.209 10 30 AEEELO C[NH2+][C@]1(C#N)CCC(C)(C)C[C@H]1C 88131985 573072738 /nfs/dbraw/zinc/07/27/38/573072738.db2.gz XBAPKRPBXIQRDL-KOLCDFICSA-N 1 2 180.295 2.314 10 30 AEEELO C[NH2+][C@]1(C#N)CCC(C)(C)C[C@@H]1C 88131986 573072968 /nfs/dbraw/zinc/07/29/68/573072968.db2.gz XBAPKRPBXIQRDL-ONGXEEELSA-N 1 2 180.295 2.314 10 30 AEEELO C[NH2+][C@@]1(C#N)CCC(C)(C)C[C@@H]1C 88131988 573076465 /nfs/dbraw/zinc/07/64/65/573076465.db2.gz XBAPKRPBXIQRDL-GXSJLCMTSA-N 1 2 180.295 2.314 10 30 AEEELO C[NH2+][C@@]1(C#N)CCC(C)(C)C[C@H]1C 88131987 573076619 /nfs/dbraw/zinc/07/66/19/573076619.db2.gz XBAPKRPBXIQRDL-MWLCHTKSSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@@H]1CC[C@H]([N@H+](CC)CC#N)C1 308491472 573077596 /nfs/dbraw/zinc/07/75/96/573077596.db2.gz RKQFFPQROZOHAA-MNOVXSKESA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H]1CC[C@H]([N@@H+](CC)CC#N)C1 308491472 573077601 /nfs/dbraw/zinc/07/76/01/573077601.db2.gz RKQFFPQROZOHAA-MNOVXSKESA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CC[C@@H]([N@H+](CC)CC#N)C1 308491474 573078048 /nfs/dbraw/zinc/07/80/48/573078048.db2.gz RKQFFPQROZOHAA-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CC[C@@H]([N@@H+](CC)CC#N)C1 308491474 573078055 /nfs/dbraw/zinc/07/80/55/573078055.db2.gz RKQFFPQROZOHAA-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H]1CC[C@@H]([N@H+](CC)CC#N)C1 308491471 573080158 /nfs/dbraw/zinc/08/01/58/573080158.db2.gz RKQFFPQROZOHAA-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H]1CC[C@@H]([N@@H+](CC)CC#N)C1 308491471 573080164 /nfs/dbraw/zinc/08/01/64/573080164.db2.gz RKQFFPQROZOHAA-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CC[C@H]([N@H+](CC)CC#N)C1 308491473 573080857 /nfs/dbraw/zinc/08/08/57/573080857.db2.gz RKQFFPQROZOHAA-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CC[C@H]([N@@H+](CC)CC#N)C1 308491473 573080880 /nfs/dbraw/zinc/08/08/80/573080880.db2.gz RKQFFPQROZOHAA-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO C#CCO[NH2+][C@H](C)C1CCCCC1 308491920 573081622 /nfs/dbraw/zinc/08/16/22/573081622.db2.gz RQFGRKOSHPCMNU-SNVBAGLBSA-N 1 2 181.279 2.110 10 30 AEEELO C#CCO[NH2+][C@H](CC)C[C@@H](C)CC 308497010 573083002 /nfs/dbraw/zinc/08/30/02/573083002.db2.gz UJBGLFYCNPOBFV-WDEREUQCSA-N 1 2 183.295 2.356 10 30 AEEELO C#CCO[NH2+][C@@H](CC)C[C@@H](C)CC 308497009 573083039 /nfs/dbraw/zinc/08/30/39/573083039.db2.gz UJBGLFYCNPOBFV-QWRGUYRKSA-N 1 2 183.295 2.356 10 30 AEEELO C#CCC[C@@H]([NH2+]N)C(C(C)C)C(C)C 308498442 573083271 /nfs/dbraw/zinc/08/32/71/573083271.db2.gz UUXYCHKYKDIGCK-LLVKDONJSA-N 1 2 196.338 2.160 10 30 AEEELO C#CCO[NH2+][C@@H](CC)C[C@H](C)CC 308497008 573086519 /nfs/dbraw/zinc/08/65/19/573086519.db2.gz UJBGLFYCNPOBFV-MNOVXSKESA-N 1 2 183.295 2.356 10 30 AEEELO C#CCC[C@H]([NH2+]N)C(C(C)C)C(C)C 308498443 573086942 /nfs/dbraw/zinc/08/69/42/573086942.db2.gz UUXYCHKYKDIGCK-NSHDSACASA-N 1 2 196.338 2.160 10 30 AEEELO CC(C)=C[C@H]1[C@H](C/C(N)=[NH+]\O)C1(C)C 224823323 573092134 /nfs/dbraw/zinc/09/21/34/573092134.db2.gz DAXWENFRURVPHP-IUCAKERBSA-N 1 2 196.294 2.361 10 30 AEEELO CC(C)=C[C@@H]1[C@H](C/C(N)=[NH+]\O)C1(C)C 224823278 573093621 /nfs/dbraw/zinc/09/36/21/573093621.db2.gz DAXWENFRURVPHP-BDAKNGLRSA-N 1 2 196.294 2.361 10 30 AEEELO CC(C)[C@@H](C#N)C[N@H+]1CCC[C@H](F)C1 689881538 573095312 /nfs/dbraw/zinc/09/53/12/573095312.db2.gz AJUMARMFVRDKBV-QWRGUYRKSA-N 1 2 198.285 2.216 10 30 AEEELO CC(C)[C@@H](C#N)C[N@@H+]1CCC[C@H](F)C1 689881538 573095309 /nfs/dbraw/zinc/09/53/09/573095309.db2.gz AJUMARMFVRDKBV-QWRGUYRKSA-N 1 2 198.285 2.216 10 30 AEEELO CC(C)[C@@H](C#N)C[N@H+]1CCC[C@@H](F)C1 689881545 573096315 /nfs/dbraw/zinc/09/63/15/573096315.db2.gz AJUMARMFVRDKBV-WDEREUQCSA-N 1 2 198.285 2.216 10 30 AEEELO CC(C)[C@@H](C#N)C[N@@H+]1CCC[C@@H](F)C1 689881545 573096309 /nfs/dbraw/zinc/09/63/09/573096309.db2.gz AJUMARMFVRDKBV-WDEREUQCSA-N 1 2 198.285 2.216 10 30 AEEELO Cc1ccc([C@@H]([NH3+])[C@@H](C#N)C(C)C)o1 259328680 573102233 /nfs/dbraw/zinc/10/22/33/573102233.db2.gz JALLJLDRCSIDKT-ONGXEEELSA-N 1 2 192.262 2.384 10 30 AEEELO Cc1ccc([C@H]([NH3+])[C@H](C#N)C(C)C)o1 259328675 573102444 /nfs/dbraw/zinc/10/24/44/573102444.db2.gz JALLJLDRCSIDKT-MWLCHTKSSA-N 1 2 192.262 2.384 10 30 AEEELO Cc1ccc([C@@H]([NH3+])[C@H](C#N)C(C)C)o1 259328668 573104898 /nfs/dbraw/zinc/10/48/98/573104898.db2.gz JALLJLDRCSIDKT-KOLCDFICSA-N 1 2 192.262 2.384 10 30 AEEELO Cc1c[nH+]c(CS)n1C(C)C 257941549 573106224 /nfs/dbraw/zinc/10/62/24/573106224.db2.gz VMCQDZRVTWXLOE-UHFFFAOYSA-N 1 2 170.281 2.202 10 30 AEEELO CC(C)(C)[C@]1(C#N)CCCC[NH2+]1 258528479 573107213 /nfs/dbraw/zinc/10/72/13/573107213.db2.gz CQPQHTHOAHOTSL-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO C/[NH+]=C(\SC)c1cccc(OC)c1 258528559 573108089 /nfs/dbraw/zinc/10/80/89/573108089.db2.gz CRYICLBLBPBXMA-KHPPLWFESA-N 1 2 195.287 2.435 10 30 AEEELO Fc1ccc(F)c(NC2=[NH+]CCC2)c1 88225377 573110262 /nfs/dbraw/zinc/11/02/62/573110262.db2.gz QXCGYYMSDHHJCY-UHFFFAOYSA-N 1 2 196.200 2.378 10 30 AEEELO CC(C)(C)[C@@]1(C#N)CCCC[NH2+]1 258528478 573111942 /nfs/dbraw/zinc/11/19/42/573111942.db2.gz CQPQHTHOAHOTSL-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO C[C@H](C#N)[N@H+](C)CCCC(F)(F)F 123652650 573113014 /nfs/dbraw/zinc/11/30/14/573113014.db2.gz FYHQTNFFVRUOQT-SSDOTTSWSA-N 1 2 194.200 2.173 10 30 AEEELO C[C@H](C#N)[N@@H+](C)CCCC(F)(F)F 123652650 573113018 /nfs/dbraw/zinc/11/30/18/573113018.db2.gz FYHQTNFFVRUOQT-SSDOTTSWSA-N 1 2 194.200 2.173 10 30 AEEELO CCC[C@H](C)[N@@H+](CC#N)CCC 233333712 573120471 /nfs/dbraw/zinc/12/04/71/573120471.db2.gz AOIQACMDNDATOK-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO CCC[C@H](C)[N@H+](CC#N)CCC 233333712 573120473 /nfs/dbraw/zinc/12/04/73/573120473.db2.gz AOIQACMDNDATOK-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO C[C@@H](C#N)[NH2+]CC1(C)CCCC1 82625374 573132240 /nfs/dbraw/zinc/13/22/40/573132240.db2.gz VWOYVPWHUDPSMY-VIFPVBQESA-N 1 2 166.268 2.068 10 30 AEEELO C[C@H](C[N@H+](C)CCC#N)C(F)(F)F 308277096 573130980 /nfs/dbraw/zinc/13/09/80/573130980.db2.gz VMIXAFWXXXBOOM-SSDOTTSWSA-N 1 2 194.200 2.030 10 30 AEEELO C[C@H](C[N@@H+](C)CCC#N)C(F)(F)F 308277096 573130984 /nfs/dbraw/zinc/13/09/84/573130984.db2.gz VMIXAFWXXXBOOM-SSDOTTSWSA-N 1 2 194.200 2.030 10 30 AEEELO C[C@@H](C[N@H+](C)CCC#N)C(F)(F)F 308277097 573131427 /nfs/dbraw/zinc/13/14/27/573131427.db2.gz VMIXAFWXXXBOOM-ZETCQYMHSA-N 1 2 194.200 2.030 10 30 AEEELO C[C@@H](C[N@@H+](C)CCC#N)C(F)(F)F 308277097 573131434 /nfs/dbraw/zinc/13/14/34/573131434.db2.gz VMIXAFWXXXBOOM-ZETCQYMHSA-N 1 2 194.200 2.030 10 30 AEEELO Cc1[nH]c2ccc([C@@H]3C[C@@H]3C#N)cc2[nH+]1 259339611 573132749 /nfs/dbraw/zinc/13/27/49/573132749.db2.gz ZANHDWKKRCIOIZ-ZJUUUORDSA-N 1 2 197.241 2.498 10 30 AEEELO Cc1[nH]c2cc([C@@H]3C[C@@H]3C#N)ccc2[nH+]1 259339611 573132753 /nfs/dbraw/zinc/13/27/53/573132753.db2.gz ZANHDWKKRCIOIZ-ZJUUUORDSA-N 1 2 197.241 2.498 10 30 AEEELO Cc1[nH]c2ccc([C@H]3C[C@H]3C#N)cc2[nH+]1 259339610 573134363 /nfs/dbraw/zinc/13/43/63/573134363.db2.gz ZANHDWKKRCIOIZ-VHSXEESVSA-N 1 2 197.241 2.498 10 30 AEEELO Cc1[nH]c2cc([C@H]3C[C@H]3C#N)ccc2[nH+]1 259339610 573134369 /nfs/dbraw/zinc/13/43/69/573134369.db2.gz ZANHDWKKRCIOIZ-VHSXEESVSA-N 1 2 197.241 2.498 10 30 AEEELO Cc1[nH]c2ccc([C@@H]3C[C@H]3C#N)cc2[nH+]1 259339609 573135765 /nfs/dbraw/zinc/13/57/65/573135765.db2.gz ZANHDWKKRCIOIZ-UWVGGRQHSA-N 1 2 197.241 2.498 10 30 AEEELO Cc1[nH]c2cc([C@@H]3C[C@H]3C#N)ccc2[nH+]1 259339609 573135767 /nfs/dbraw/zinc/13/57/67/573135767.db2.gz ZANHDWKKRCIOIZ-UWVGGRQHSA-N 1 2 197.241 2.498 10 30 AEEELO COc1ccccc1[C@H](S)[NH+](C)C 259340318 573139249 /nfs/dbraw/zinc/13/92/49/573139249.db2.gz FFNMXSPASMSYBI-JTQLQIEISA-N 1 2 197.303 2.185 10 30 AEEELO COc1ccccc1[C@@H](S)[NH+](C)C 259340321 573142516 /nfs/dbraw/zinc/14/25/16/573142516.db2.gz FFNMXSPASMSYBI-SNVBAGLBSA-N 1 2 197.303 2.185 10 30 AEEELO CCc1c(C)cc(CC#N)[nH+]c1C 238290407 573146592 /nfs/dbraw/zinc/14/65/92/573146592.db2.gz CQBTYONMJJABBP-UHFFFAOYSA-N 1 2 174.247 2.327 10 30 AEEELO CCC[NH2+][C@H](C#N)[C@@H](C)CCC 49953371 573158326 /nfs/dbraw/zinc/15/83/26/573158326.db2.gz BQINRRCXZJCFEX-VHSXEESVSA-N 1 2 168.284 2.314 10 30 AEEELO CCC[NH2+][C@H](C#N)[C@H](C)CCC 49953370 573164603 /nfs/dbraw/zinc/16/46/03/573164603.db2.gz BQINRRCXZJCFEX-NXEZZACHSA-N 1 2 168.284 2.314 10 30 AEEELO C[NH2+][C@@H](S)c1ccc(F)c(F)c1 259351966 573165606 /nfs/dbraw/zinc/16/56/06/573165606.db2.gz KRRBEGDMSKXULF-QMMMGPOBSA-N 1 2 189.230 2.113 10 30 AEEELO CC1([C@@H](C#N)[NH2+]CC2CC2)CCC1 686127546 573165641 /nfs/dbraw/zinc/16/56/41/573165641.db2.gz DITFUIMOECXQHY-SNVBAGLBSA-N 1 2 178.279 2.068 10 30 AEEELO CCc1cccc(F)c1[C@@H]([NH3+])CC#N 104677214 573171075 /nfs/dbraw/zinc/17/10/75/573171075.db2.gz FFRZSWBFCWFHDH-JTQLQIEISA-N 1 2 192.237 2.302 10 30 AEEELO C[NH2+][C@H](S)c1ccc(F)c(F)c1 259351964 573171400 /nfs/dbraw/zinc/17/14/00/573171400.db2.gz KRRBEGDMSKXULF-MRVPVSSYSA-N 1 2 189.230 2.113 10 30 AEEELO CCc1cccc(F)c1[C@H]([NH3+])CC#N 104675488 573175117 /nfs/dbraw/zinc/17/51/17/573175117.db2.gz FFRZSWBFCWFHDH-SNVBAGLBSA-N 1 2 192.237 2.302 10 30 AEEELO CC(C)C[C@H](CC#N)[NH2+]C[C@@H](C)C#N 308509357 573176163 /nfs/dbraw/zinc/17/61/63/573176163.db2.gz KEGGUQITYPOKLC-QWRGUYRKSA-N 1 2 193.294 2.064 10 30 AEEELO Cc1[nH+]cc2scc(CCC#N)n12 259352942 573176181 /nfs/dbraw/zinc/17/61/81/573176181.db2.gz GBGDPDCXRCJPEN-UHFFFAOYSA-N 1 2 191.259 2.160 10 30 AEEELO CC(C)C[C@@H](CC#N)[NH2+]C[C@@H](C)C#N 308509358 573177787 /nfs/dbraw/zinc/17/77/87/573177787.db2.gz KEGGUQITYPOKLC-WDEREUQCSA-N 1 2 193.294 2.064 10 30 AEEELO CC(C)C[C@H](CC#N)[NH2+]C[C@H](C)C#N 308509356 573179261 /nfs/dbraw/zinc/17/92/61/573179261.db2.gz KEGGUQITYPOKLC-MNOVXSKESA-N 1 2 193.294 2.064 10 30 AEEELO CC(C)[C@@H](C#N)n1c[nH+]c(C2CC2)c1 259602965 573180725 /nfs/dbraw/zinc/18/07/25/573180725.db2.gz GEZVDVCQNRDBNY-LLVKDONJSA-N 1 2 189.262 2.481 10 30 AEEELO C=C[C@H](C)[NH2+]N1[C@@H](C)CCC[C@@H]1C 235511657 573182160 /nfs/dbraw/zinc/18/21/60/573182160.db2.gz COEQAMOPIXVMBR-DCAQKATOSA-N 1 2 182.311 2.328 10 30 AEEELO CC(C)[C@H](C#N)n1c[nH+]c(C2CC2)c1 259602968 573182270 /nfs/dbraw/zinc/18/22/70/573182270.db2.gz GEZVDVCQNRDBNY-NSHDSACASA-N 1 2 189.262 2.481 10 30 AEEELO C=CC[N@@H+](CCC#N)CC[C@@H](C)F 308298191 573187683 /nfs/dbraw/zinc/18/76/83/573187683.db2.gz YIECNDLFLRDASK-SNVBAGLBSA-N 1 2 184.258 2.136 10 30 AEEELO C=CC[N@H+](CCC#N)CC[C@@H](C)F 308298191 573187687 /nfs/dbraw/zinc/18/76/87/573187687.db2.gz YIECNDLFLRDASK-SNVBAGLBSA-N 1 2 184.258 2.136 10 30 AEEELO C=CC[N@@H+](CCC#N)CC[C@H](C)F 308298190 573189879 /nfs/dbraw/zinc/18/98/79/573189879.db2.gz YIECNDLFLRDASK-JTQLQIEISA-N 1 2 184.258 2.136 10 30 AEEELO C=CC[N@H+](CCC#N)CC[C@H](C)F 308298190 573189886 /nfs/dbraw/zinc/18/98/86/573189886.db2.gz YIECNDLFLRDASK-JTQLQIEISA-N 1 2 184.258 2.136 10 30 AEEELO CCC1([C@@H](C#N)[NH2+]C(C)C)CCC1 686134307 573198029 /nfs/dbraw/zinc/19/80/29/573198029.db2.gz URFQWGLHEZYDRY-SNVBAGLBSA-N 1 2 180.295 2.457 10 30 AEEELO CCC1([C@H](C#N)[NH2+]C(C)C)CCC1 686134306 573198445 /nfs/dbraw/zinc/19/84/45/573198445.db2.gz URFQWGLHEZYDRY-JTQLQIEISA-N 1 2 180.295 2.457 10 30 AEEELO CCCC[C@H](C)[NH2+][C@@H](C)C#N 50888206 573201068 /nfs/dbraw/zinc/20/10/68/573201068.db2.gz OONVNFMEMOHRIM-IUCAKERBSA-N 1 2 154.257 2.067 10 30 AEEELO C=CCC[C@](C)(C#N)[NH2+]CC(C)C 132071803 573202159 /nfs/dbraw/zinc/20/21/59/573202159.db2.gz VCWOAKYMSGJVLC-LLVKDONJSA-N 1 2 180.295 2.480 10 30 AEEELO C=CCC[C@@](C)(C#N)[NH2+]CC(C)C 132071590 573202249 /nfs/dbraw/zinc/20/22/49/573202249.db2.gz VCWOAKYMSGJVLC-NSHDSACASA-N 1 2 180.295 2.480 10 30 AEEELO CCCC[C@@H](C)[NH2+][C@@H](C#N)CC 50888203 573203762 /nfs/dbraw/zinc/20/37/62/573203762.db2.gz IASWAXAPIYYCQR-NXEZZACHSA-N 1 2 168.284 2.457 10 30 AEEELO CCCC[C@H](C)[NH2+][C@H](C)C#N 50888208 573204161 /nfs/dbraw/zinc/20/41/61/573204161.db2.gz OONVNFMEMOHRIM-DTWKUNHWSA-N 1 2 154.257 2.067 10 30 AEEELO CCCC[C@@H](C)[NH2+][C@H](C#N)CC 50888201 573204497 /nfs/dbraw/zinc/20/44/97/573204497.db2.gz IASWAXAPIYYCQR-ZJUUUORDSA-N 1 2 168.284 2.457 10 30 AEEELO C[C@@H](C#N)[NH2+]CC1(C)CCCCC1 235525111 573206117 /nfs/dbraw/zinc/20/61/17/573206117.db2.gz XPSCAMPLXNHUFH-JTQLQIEISA-N 1 2 180.295 2.458 10 30 AEEELO C=CCC[C@](C)(C#N)[NH2+]CC1CC1 132079739 573206157 /nfs/dbraw/zinc/20/61/57/573206157.db2.gz RCHSCHKXFCFVLJ-LLVKDONJSA-N 1 2 178.279 2.234 10 30 AEEELO C=CCC[C@@](C)(C#N)[NH2+]CC1CC1 132079941 573210063 /nfs/dbraw/zinc/21/00/63/573210063.db2.gz RCHSCHKXFCFVLJ-NSHDSACASA-N 1 2 178.279 2.234 10 30 AEEELO C[C@H]1C[C@H](C)CC(C#N)([NH+](C)C)C1 82831810 573217985 /nfs/dbraw/zinc/21/79/85/573217985.db2.gz IUNFXFBEBBRYNR-UWVGGRQHSA-N 1 2 180.295 2.266 10 30 AEEELO C[C@@H](C#N)[NH2+]C1C[C@H](C)C[C@@H](C)C1 82835086 573218753 /nfs/dbraw/zinc/21/87/53/573218753.db2.gz DLIMEHHDSRBCSC-BBBLOLIVSA-N 1 2 180.295 2.313 10 30 AEEELO CC(C)[C@H](C#N)C[NH2+]Cc1ccco1 258594359 573219676 /nfs/dbraw/zinc/21/96/76/573219676.db2.gz GTHRUGMJTBECPU-SNVBAGLBSA-N 1 2 192.262 2.165 10 30 AEEELO C[C@@H]1CC([N@H+](C)CC#N)C[C@@H](C)C1 82832725 573219698 /nfs/dbraw/zinc/21/96/98/573219698.db2.gz 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/nfs/dbraw/zinc/33/27/92/573332792.db2.gz LIJYKOKJHFGVSP-SNVBAGLBSA-N 1 2 166.268 2.185 10 30 AEEELO C=CC[C@@H](C)[N@H+](CC#N)C(C)C 715773281 573332799 /nfs/dbraw/zinc/33/27/99/573332799.db2.gz LIJYKOKJHFGVSP-SNVBAGLBSA-N 1 2 166.268 2.185 10 30 AEEELO C[NH2+][C@@H](S)c1ccc(F)cc1F 259423404 573335074 /nfs/dbraw/zinc/33/50/74/573335074.db2.gz NOECTUDPUOLPAG-QMMMGPOBSA-N 1 2 189.230 2.113 10 30 AEEELO C[NH2+][C@H](S)c1ccc(F)cc1F 259423402 573336096 /nfs/dbraw/zinc/33/60/96/573336096.db2.gz NOECTUDPUOLPAG-MRVPVSSYSA-N 1 2 189.230 2.113 10 30 AEEELO CC[C@H](C)[NH2+][C@H](C#N)C1CCCC1 50272601 573341221 /nfs/dbraw/zinc/34/12/21/573341221.db2.gz RNVWFQBXZZIDSZ-GXSJLCMTSA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)C[NH2+][C@@H](C#N)C1CCCC1 50272500 573343195 /nfs/dbraw/zinc/34/31/95/573343195.db2.gz MNWAEYQSXFOPSN-NSHDSACASA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@@H](C)[NH2+][C@@H](C#N)C1CCCC1 50272598 573345141 /nfs/dbraw/zinc/34/51/41/573345141.db2.gz RNVWFQBXZZIDSZ-KOLCDFICSA-N 1 2 180.295 2.457 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573372627 /nfs/dbraw/zinc/37/26/27/573372627.db2.gz DAZOMPABQLJNIV-UKKRHICBSA-N 1 2 180.295 2.313 10 30 AEEELO CC[C@@H]1CC[C@H]([NH2+][C@@H](C)C#N)[C@@H]1C 83048686 573375422 /nfs/dbraw/zinc/37/54/22/573375422.db2.gz FLGYMVULLIDNBP-ZDCRXTMVSA-N 1 2 180.295 2.313 10 30 AEEELO Cc1occc1C[NH2+][C@H](C)[C@H](C)C#N 308566599 573382604 /nfs/dbraw/zinc/38/26/04/573382604.db2.gz ATYAZPFZMPLARS-RKDXNWHRSA-N 1 2 192.262 2.226 10 30 AEEELO CCC[C@](C#N)([NH2+]CC1CC1)C1CC1 308567918 573385291 /nfs/dbraw/zinc/38/52/91/573385291.db2.gz ZLNBSWLRWJMPGW-GFCCVEGCSA-N 1 2 192.306 2.458 10 30 AEEELO Cc1occc1C[NH2+][C@@H](C)[C@H](C)C#N 308566596 573385033 /nfs/dbraw/zinc/38/50/33/573385033.db2.gz ATYAZPFZMPLARS-BDAKNGLRSA-N 1 2 192.262 2.226 10 30 AEEELO CC[C@H](F)C[N@H+](CCC#N)C1CC1 308372996 573387423 /nfs/dbraw/zinc/38/74/23/573387423.db2.gz QUFLXGHOTXPHBD-VIFPVBQESA-N 1 2 184.258 2.113 10 30 AEEELO CC[C@H](F)C[N@@H+](CCC#N)C1CC1 308372996 573387430 /nfs/dbraw/zinc/38/74/30/573387430.db2.gz QUFLXGHOTXPHBD-VIFPVBQESA-N 1 2 184.258 2.113 10 30 AEEELO CC[C@@H](F)C[N@H+](CCC#N)C1CC1 308372994 573388189 /nfs/dbraw/zinc/38/81/89/573388189.db2.gz QUFLXGHOTXPHBD-SECBINFHSA-N 1 2 184.258 2.113 10 30 AEEELO CC[C@@H](F)C[N@@H+](CCC#N)C1CC1 308372994 573388193 /nfs/dbraw/zinc/38/81/93/573388193.db2.gz QUFLXGHOTXPHBD-SECBINFHSA-N 1 2 184.258 2.113 10 30 AEEELO Cc1cc(C)c([C@@H](C)C=O)c[nH+]1 107160101 573389516 /nfs/dbraw/zinc/38/95/16/573389516.db2.gz JPQVKUXBLTZNDB-QMMMGPOBSA-N 1 2 163.220 2.001 10 30 AEEELO Cc1ccc2c(c1)[C@@H]1[NH2+][C@@H](C#N)C[C@@H]1C2 259436677 573393543 /nfs/dbraw/zinc/39/35/43/573393543.db2.gz AKUBNDAUCUAXFZ-DMDPSCGWSA-N 1 2 198.269 2.094 10 30 AEEELO CCc1[nH+]c2ccc(CC#N)cc2n1C 258494573 573415086 /nfs/dbraw/zinc/41/50/86/573415086.db2.gz BLDTYUHVJWSGTM-UHFFFAOYSA-N 1 2 199.257 2.202 10 30 AEEELO Cc1ccc([C@@H]([NH3+])C2(C#N)CCC2)o1 259443068 573415626 /nfs/dbraw/zinc/41/56/26/573415626.db2.gz NRROEAZXPYJHCD-SNVBAGLBSA-N 1 2 190.246 2.282 10 30 AEEELO CC[C@H](C#N)[NH2+]CCC(C)(C)C 130018930 573422192 /nfs/dbraw/zinc/42/21/92/573422192.db2.gz YZJQAMVWWURXLY-SECBINFHSA-N 1 2 168.284 2.314 10 30 AEEELO C#CCC[C@@H]([NH2+]N)C(CCC)CCC 133668818 573422205 /nfs/dbraw/zinc/42/22/05/573422205.db2.gz BLURVICHKCFBOQ-GFCCVEGCSA-N 1 2 196.338 2.448 10 30 AEEELO CC[C@@H](C#N)[NH2+]CCC(C)(C)C 130018707 573425675 /nfs/dbraw/zinc/42/56/75/573425675.db2.gz YZJQAMVWWURXLY-VIFPVBQESA-N 1 2 168.284 2.314 10 30 AEEELO COc1cc(CC#N)[nH+]cc1C1CC1 238393089 573428213 /nfs/dbraw/zinc/42/82/13/573428213.db2.gz ULYRLWFPLNRSHG-UHFFFAOYSA-N 1 2 188.230 2.034 10 30 AEEELO Cc1[nH+]c2ccccn2c1C1(C#N)CC1 214887587 573428531 /nfs/dbraw/zinc/42/85/31/573428531.db2.gz WXKWZDBRQDPVGO-UHFFFAOYSA-N 1 2 197.241 2.198 10 30 AEEELO Fc1cccc(NC2=[NH+]CCC2)c1F 86454862 573433335 /nfs/dbraw/zinc/43/33/35/573433335.db2.gz LYEZLBUPUUTGBW-UHFFFAOYSA-N 1 2 196.200 2.378 10 30 AEEELO C#CCO[NH2+]C(C1CCC1)C1CCC1 308582415 573437485 /nfs/dbraw/zinc/43/74/85/573437485.db2.gz PZWWJTYJJWUFLD-UHFFFAOYSA-N 1 2 193.290 2.110 10 30 AEEELO N/C(CCCCc1ccccc1)=[NH+]/O 126228500 573435722 /nfs/dbraw/zinc/43/57/22/573435722.db2.gz MYGZJIKTECXEAH-UHFFFAOYSA-N 1 2 192.262 2.146 10 30 AEEELO Cc1[nH+]cc2sc(CC#N)c(C)n12 259451045 573438565 /nfs/dbraw/zinc/43/85/65/573438565.db2.gz OAQTWVFCCWHKPC-UHFFFAOYSA-N 1 2 191.259 2.079 10 30 AEEELO C[C@@H](C[C@@](C)([NH3+])C#N)c1ccccc1 238395524 573439919 /nfs/dbraw/zinc/43/99/19/573439919.db2.gz FWKITMCSWVMMFP-CMPLNLGQSA-N 1 2 188.274 2.421 10 30 AEEELO CCCCCC(C)=[NH+]n1cncn1 308390037 573444652 /nfs/dbraw/zinc/44/46/52/573444652.db2.gz YZMRVSGWRTUVMQ-UHFFFAOYSA-N 1 2 180.255 2.082 10 30 AEEELO C[C@H](C#N)[N@H+](C)CCC1CCCC1 258656850 573447064 /nfs/dbraw/zinc/44/70/64/573447064.db2.gz ANLVAZXJBZJUOU-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO C[C@H](C#N)[N@@H+](C)CCC1CCCC1 258656850 573447070 /nfs/dbraw/zinc/44/70/70/573447070.db2.gz ANLVAZXJBZJUOU-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO C[C@@H](C#N)[N@H+](C)CCC1CCCC1 258656844 573447729 /nfs/dbraw/zinc/44/77/29/573447729.db2.gz ANLVAZXJBZJUOU-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO C[C@@H](C#N)[N@@H+](C)CCC1CCCC1 258656844 573447734 /nfs/dbraw/zinc/44/77/34/573447734.db2.gz ANLVAZXJBZJUOU-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO C=CCNc1[nH]c2cc(F)ccc2[nH+]1 236224829 573450976 /nfs/dbraw/zinc/45/09/76/573450976.db2.gz ITOAEWVSMLHJQL-UHFFFAOYSA-N 1 2 191.209 2.300 10 30 AEEELO C#CCCCNc1cc2cc[nH]c2c[nH+]1 308865207 573454973 /nfs/dbraw/zinc/45/49/73/573454973.db2.gz WRHFLYIPWVMFJY-UHFFFAOYSA-N 1 2 199.257 2.388 10 30 AEEELO Oc1cccc2c1=C1CC=CC=C1[NH+]=2 100489586 573463486 /nfs/dbraw/zinc/46/34/86/573463486.db2.gz FBPGMNAGPGOSNS-UHFFFAOYSA-N 1 2 183.210 2.110 10 30 AEEELO N#C[C@@H]([NH3+])CCc1ccc(Cl)cc1 142693586 573465835 /nfs/dbraw/zinc/46/58/35/573465835.db2.gz YNNUQCRZKOTFAB-JTQLQIEISA-N 1 2 194.665 2.123 10 30 AEEELO CC(C)(C)CCCOC[C@](C)([NH3+])C#N 308584751 573471063 /nfs/dbraw/zinc/47/10/63/573471063.db2.gz RIFDHDMAIUKQEA-LLVKDONJSA-N 1 2 198.310 2.070 10 30 AEEELO C[C@H]1CCC[C@@]1(C#N)[NH2+]CC1CC1 83393361 573477319 /nfs/dbraw/zinc/47/73/19/573477319.db2.gz VPTQIPOLAKSHKU-ONGXEEELSA-N 1 2 178.279 2.068 10 30 AEEELO CC(C)C[NH2+][C@]1(C#N)CCC[C@@H]1C 83393135 573475964 /nfs/dbraw/zinc/47/59/64/573475964.db2.gz VBBVIXOZMLTRAB-QWRGUYRKSA-N 1 2 180.295 2.314 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CCC[C@H]1C 83393009 573476109 /nfs/dbraw/zinc/47/61/09/573476109.db2.gz CBXRWISSSOPNLF-NXEZZACHSA-N 1 2 166.268 2.067 10 30 AEEELO CC[NH2+][C@H](C#N)C1(CC)CCC1 686131303 573476174 /nfs/dbraw/zinc/47/61/74/573476174.db2.gz FJOGFBQXXOVVCQ-SECBINFHSA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CCC[C@@H]1C 83393011 573476309 /nfs/dbraw/zinc/47/63/09/573476309.db2.gz CBXRWISSSOPNLF-VHSXEESVSA-N 1 2 166.268 2.067 10 30 AEEELO CC(C)C[NH2+][C@@]1(C#N)CCC[C@H]1C 83393137 573477398 /nfs/dbraw/zinc/47/73/98/573477398.db2.gz VBBVIXOZMLTRAB-GHMZBOCLSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@@H]1CCC[C@]1(C#N)[NH2+]CC1CC1 83393363 573476681 /nfs/dbraw/zinc/47/66/81/573476681.db2.gz VPTQIPOLAKSHKU-MWLCHTKSSA-N 1 2 178.279 2.068 10 30 AEEELO CC[NH2+][C@@H](C#N)C1(CC)CCC1 686131304 573477408 /nfs/dbraw/zinc/47/74/08/573477408.db2.gz FJOGFBQXXOVVCQ-VIFPVBQESA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)C[NH2+][C@@]1(C#N)CCC[C@@H]1C 83393139 573478173 /nfs/dbraw/zinc/47/81/73/573478173.db2.gz VBBVIXOZMLTRAB-WDEREUQCSA-N 1 2 180.295 2.314 10 30 AEEELO CC(C)C[NH2+][C@]1(C#N)CCC[C@H]1C 83393132 573479081 /nfs/dbraw/zinc/47/90/81/573479081.db2.gz VBBVIXOZMLTRAB-MNOVXSKESA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H]1CCC[C@]1(C#N)[NH2+]CC1CC1 83393367 573478714 /nfs/dbraw/zinc/47/87/14/573478714.db2.gz VPTQIPOLAKSHKU-GXSJLCMTSA-N 1 2 178.279 2.068 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CCC[C@@H]1C 83393007 573479996 /nfs/dbraw/zinc/47/99/96/573479996.db2.gz CBXRWISSSOPNLF-UWVGGRQHSA-N 1 2 166.268 2.067 10 30 AEEELO CCC[NH2+][C@@]1(C#N)CCC[C@H]1C 83402398 573481915 /nfs/dbraw/zinc/48/19/15/573481915.db2.gz DBCMTAOHIZRKAT-NXEZZACHSA-N 1 2 166.268 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/nfs/dbraw/zinc/50/19/16/573501916.db2.gz UFCPONMUUKMDKF-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO C[C@H]1CCC[C@](C#N)([NH+](C)C)CC1 83434584 573502497 /nfs/dbraw/zinc/50/24/97/573502497.db2.gz UFCPONMUUKMDKF-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO C=C[C@H](C)O[NH2+]C[C@H](C)CC(F)F 688765142 573502643 /nfs/dbraw/zinc/50/26/43/573502643.db2.gz ABOFGRFQBFMFMX-SFYZADRCSA-N 1 2 193.237 2.373 10 30 AEEELO C[NH2+][C@@]1(C#N)CCCC(C)(C)CC1 83436059 573503833 /nfs/dbraw/zinc/50/38/33/573503833.db2.gz LGFSHIACUDDFLI-NSHDSACASA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@@H]1CCC[C@](C#N)([NH2+]C)CC1 83436056 573504678 /nfs/dbraw/zinc/50/46/78/573504678.db2.gz NHYRGNKUJRACMZ-MNOVXSKESA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@H]1CCC[C@@](C#N)([NH2+]C)CC1 83436055 573504668 /nfs/dbraw/zinc/50/46/68/573504668.db2.gz NHYRGNKUJRACMZ-WDEREUQCSA-N 1 2 180.295 2.458 10 30 AEEELO C[NH2+][C@H](CC#N)c1cc(F)ccc1F 259110819 573509678 /nfs/dbraw/zinc/50/96/78/573509678.db2.gz AUHQOYSOULPNQS-SNVBAGLBSA-N 1 2 196.200 2.139 10 30 AEEELO CC[NH2+][C@]1(C#N)CCC[C@@H](SC)C1 86604377 573510219 /nfs/dbraw/zinc/51/02/19/573510219.db2.gz ITZNGQZBRVYSRP-NXEZZACHSA-N 1 2 198.335 2.164 10 30 AEEELO C[NH2+][C@@H](CC#N)c1cc(F)ccc1F 259110815 573510561 /nfs/dbraw/zinc/51/05/61/573510561.db2.gz AUHQOYSOULPNQS-JTQLQIEISA-N 1 2 196.200 2.139 10 30 AEEELO CC(C)CC(C)(C)C[NH2+]CC#N 258721570 573510637 /nfs/dbraw/zinc/51/06/37/573510637.db2.gz DKZHWVSRJGKCKX-UHFFFAOYSA-N 1 2 168.284 2.172 10 30 AEEELO C[C@@H](O)C(C)(C)/[NH+]=C/c1ccccc1 238420218 573510797 /nfs/dbraw/zinc/51/07/97/573510797.db2.gz GOINUDJKVLMOOS-QQMDNXKGSA-N 1 2 191.274 2.265 10 30 AEEELO CCS[C@H]1CCC[C@](C#N)([NH2+]C)C1 86604286 573512988 /nfs/dbraw/zinc/51/29/88/573512988.db2.gz ADBRJBKDHHHGQA-UWVGGRQHSA-N 1 2 198.335 2.164 10 30 AEEELO CC(C)(C[NH2+]CC#N)C1CCCC1 258718363 573512989 /nfs/dbraw/zinc/51/29/89/573512989.db2.gz DFGNESQMIFYMSZ-UHFFFAOYSA-N 1 2 180.295 2.316 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCC[C@@H](SC)C1 86604378 573514979 /nfs/dbraw/zinc/51/49/79/573514979.db2.gz ITZNGQZBRVYSRP-ZJUUUORDSA-N 1 2 198.335 2.164 10 30 AEEELO CC(C)(C#N)[NH2+]CC1CCCCC1 258728307 573515081 /nfs/dbraw/zinc/51/50/81/573515081.db2.gz GSLSXJRAZGCGNE-UHFFFAOYSA-N 1 2 180.295 2.458 10 30 AEEELO CCS[C@@H]1CCC[C@@](C#N)([NH2+]C)C1 86604283 573515198 /nfs/dbraw/zinc/51/51/98/573515198.db2.gz ADBRJBKDHHHGQA-NXEZZACHSA-N 1 2 198.335 2.164 10 30 AEEELO CC[C@H](C#N)n1c[nH+]c(C(C)C)c1 259613953 573517240 /nfs/dbraw/zinc/51/72/40/573517240.db2.gz HKMUILOCFZRNST-SECBINFHSA-N 1 2 177.251 2.481 10 30 AEEELO CC[C@@H](C#N)n1c[nH+]c(C(C)C)c1 259613954 573520468 /nfs/dbraw/zinc/52/04/68/573520468.db2.gz HKMUILOCFZRNST-VIFPVBQESA-N 1 2 177.251 2.481 10 30 AEEELO C[N@H+](CCC1CCC1)C(C)(C)C#N 258733772 573520326 /nfs/dbraw/zinc/52/03/26/573520326.db2.gz HHLDHTMXOKOBRI-UHFFFAOYSA-N 1 2 180.295 2.411 10 30 AEEELO C[N@@H+](CCC1CCC1)C(C)(C)C#N 258733772 573520327 /nfs/dbraw/zinc/52/03/27/573520327.db2.gz HHLDHTMXOKOBRI-UHFFFAOYSA-N 1 2 180.295 2.411 10 30 AEEELO CC(C)(C)C(C)(C)C[NH2+]CC#N 258737628 573520742 /nfs/dbraw/zinc/52/07/42/573520742.db2.gz FOAYOFXMDUSOHE-UHFFFAOYSA-N 1 2 168.284 2.172 10 30 AEEELO COc1ccc([NH2+]CCCS)cc1 258746358 573525053 /nfs/dbraw/zinc/52/50/53/573525053.db2.gz WQWNAWKNISXGBG-UHFFFAOYSA-N 1 2 197.303 2.427 10 30 AEEELO CC(C)(C#N)[NH2+]CC1CCCC1 258747832 573527642 /nfs/dbraw/zinc/52/76/42/573527642.db2.gz ILDDIBDECGOMDW-UHFFFAOYSA-N 1 2 166.268 2.068 10 30 AEEELO Cc1[nH]c(CCC#N)[nH+]c1CC(C)C 258758310 573528840 /nfs/dbraw/zinc/52/88/40/573528840.db2.gz RWPSQGDGSZLGDY-UHFFFAOYSA-N 1 2 191.278 2.373 10 30 AEEELO Cc1[nH+]c(CCC#N)[nH]c1CC(C)C 258758310 573528846 /nfs/dbraw/zinc/52/88/46/573528846.db2.gz RWPSQGDGSZLGDY-UHFFFAOYSA-N 1 2 191.278 2.373 10 30 AEEELO CS[C@@H]1CC[C@@](C#N)([NH2+]C(C)C)C1 86624410 573530475 /nfs/dbraw/zinc/53/04/75/573530475.db2.gz FGHSKSONHOUOFA-NXEZZACHSA-N 1 2 198.335 2.162 10 30 AEEELO CC(C)Cc1c[nH]c(CCC#N)[nH+]1 259111393 573529756 /nfs/dbraw/zinc/52/97/56/573529756.db2.gz PDRUMRIJMLRTJS-UHFFFAOYSA-N 1 2 177.251 2.064 10 30 AEEELO CS[C@H]1CC[C@@](C#N)([NH2+]C(C)C)C1 86624404 573530766 /nfs/dbraw/zinc/53/07/66/573530766.db2.gz FGHSKSONHOUOFA-VHSXEESVSA-N 1 2 198.335 2.162 10 30 AEEELO CC(C)(C)CC[NH2+]C(C)(C)C#N 258755235 573531057 /nfs/dbraw/zinc/53/10/57/573531057.db2.gz JANJPOONOMKZOQ-UHFFFAOYSA-N 1 2 168.284 2.314 10 30 AEEELO CCC[NH2+][C@@]1(C#N)CC[C@H](SC)C1 86624384 573531869 /nfs/dbraw/zinc/53/18/69/573531869.db2.gz ZDDHXPKMWQCNAE-UWVGGRQHSA-N 1 2 198.335 2.164 10 30 AEEELO CS[C@H]1CC[C@](C#N)([NH2+]C(C)C)C1 86624407 573534392 /nfs/dbraw/zinc/53/43/92/573534392.db2.gz FGHSKSONHOUOFA-UWVGGRQHSA-N 1 2 198.335 2.162 10 30 AEEELO C[NH2+][C@@]1(C#N)CC[C@@H](SC(C)C)C1 86624362 573534897 /nfs/dbraw/zinc/53/48/97/573534897.db2.gz BNHDNXOJOZRHGO-ZJUUUORDSA-N 1 2 198.335 2.162 10 30 AEEELO CCCCC[N@H+](C)C(C)(C)C#N 258757891 573534974 /nfs/dbraw/zinc/53/49/74/573534974.db2.gz JJLMZDSIONBMGQ-UHFFFAOYSA-N 1 2 168.284 2.411 10 30 AEEELO CCCCC[N@@H+](C)C(C)(C)C#N 258757891 573534980 /nfs/dbraw/zinc/53/49/80/573534980.db2.gz JJLMZDSIONBMGQ-UHFFFAOYSA-N 1 2 168.284 2.411 10 30 AEEELO C#CCCC[N@@H+](CC(F)F)C1CC1 393534223 573550461 /nfs/dbraw/zinc/55/04/61/573550461.db2.gz GLHKZIBMMZOLJW-UHFFFAOYSA-N 1 2 187.233 2.129 10 30 AEEELO C#CCCC[N@H+](CC(F)F)C1CC1 393534223 573550465 /nfs/dbraw/zinc/55/04/65/573550465.db2.gz GLHKZIBMMZOLJW-UHFFFAOYSA-N 1 2 187.233 2.129 10 30 AEEELO CCC(CC)C[NH2+][C@H](C#N)CC 130349794 573551396 /nfs/dbraw/zinc/55/13/96/573551396.db2.gz FBZPUUHHLXPSOX-JTQLQIEISA-N 1 2 168.284 2.314 10 30 AEEELO Cc1ccc([C@H]([NH3+])C(C)(C)C#N)o1 259502625 573552025 /nfs/dbraw/zinc/55/20/25/573552025.db2.gz QZHWAFVFRGVKKE-VIFPVBQESA-N 1 2 178.235 2.138 10 30 AEEELO Cc1ccc([C@@H]([NH3+])C(C)(C)C#N)o1 259502623 573552110 /nfs/dbraw/zinc/55/21/10/573552110.db2.gz QZHWAFVFRGVKKE-SECBINFHSA-N 1 2 178.235 2.138 10 30 AEEELO CCC[C@@H](CO)/[NH+]=C/c1ccccc1 308629432 573552143 /nfs/dbraw/zinc/55/21/43/573552143.db2.gz RRDFTPJWPIHVCE-OQZOHAQUSA-N 1 2 191.274 2.267 10 30 AEEELO CCC(CC)C[NH2+][C@@H](C#N)CC 130349985 573553712 /nfs/dbraw/zinc/55/37/12/573553712.db2.gz FBZPUUHHLXPSOX-SNVBAGLBSA-N 1 2 168.284 2.314 10 30 AEEELO Cc1cccc2c([C@@H]([NH3+])C#N)cn(C)c12 259506588 573557451 /nfs/dbraw/zinc/55/74/51/573557451.db2.gz BIRTUEOLCGLCRZ-NSHDSACASA-N 1 2 199.257 2.010 10 30 AEEELO N#Cc1cccc(C=Cc2c[nH]c[nH+]2)c1 308620862 573564272 /nfs/dbraw/zinc/56/42/72/573564272.db2.gz WWLZKJGNUQBZFE-SNAWJCMRSA-N 1 2 195.225 2.452 10 30 AEEELO CC1(C)C[N@H+](C(C)(C)C#N)CCS1 306423920 573574491 /nfs/dbraw/zinc/57/44/91/573574491.db2.gz BVZDYVHYVYEXLD-UHFFFAOYSA-N 1 2 198.335 2.116 10 30 AEEELO CC1(C)C[N@@H+](C(C)(C)C#N)CCS1 306423920 573574496 /nfs/dbraw/zinc/57/44/96/573574496.db2.gz BVZDYVHYVYEXLD-UHFFFAOYSA-N 1 2 198.335 2.116 10 30 AEEELO CCC(C)(C)C[NH2+]C(C)(C)C#N 258798532 573582876 /nfs/dbraw/zinc/58/28/76/573582876.db2.gz NBNYDFYTEUUKIZ-UHFFFAOYSA-N 1 2 168.284 2.314 10 30 AEEELO CS[C@@H]1CC[C@@H]([N@H+](C)[C@H](C)C#N)C1 687962352 573595436 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/nfs/dbraw/zinc/60/58/28/573605828.db2.gz PEMPDJVVXYGYDN-KXUCPTDWSA-N 1 2 198.335 2.114 10 30 AEEELO CS[C@@H]1CC[C@H]([N@@H+](C)[C@H](C)C#N)C1 687962343 573605837 /nfs/dbraw/zinc/60/58/37/573605837.db2.gz PEMPDJVVXYGYDN-KXUCPTDWSA-N 1 2 198.335 2.114 10 30 AEEELO CC[N@@H+]1CC[C@@H](C#N)[C@H]1c1ccco1 259528118 573608136 /nfs/dbraw/zinc/60/81/36/573608136.db2.gz BLNGWGCORNZSQM-ONGXEEELSA-N 1 2 190.246 2.186 10 30 AEEELO CC[N@H+]1CC[C@@H](C#N)[C@H]1c1ccco1 259528118 573608144 /nfs/dbraw/zinc/60/81/44/573608144.db2.gz BLNGWGCORNZSQM-ONGXEEELSA-N 1 2 190.246 2.186 10 30 AEEELO C[N@H+](CS)Cc1cccs1 258821249 573608259 /nfs/dbraw/zinc/60/82/59/573608259.db2.gz AEKZVGCXBQXDBY-UHFFFAOYSA-N 1 2 173.306 2.067 10 30 AEEELO C[N@@H+](CS)Cc1cccs1 258821249 573608264 /nfs/dbraw/zinc/60/82/64/573608264.db2.gz AEKZVGCXBQXDBY-UHFFFAOYSA-N 1 2 173.306 2.067 10 30 AEEELO C[C@H](C[C@@](C)([NH3+])C#N)c1ccccc1 238448726 573609048 /nfs/dbraw/zinc/60/90/48/573609048.db2.gz FWKITMCSWVMMFP-ZYHUDNBSSA-N 1 2 188.274 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2.458 10 30 AEEELO C[NH2+][C@]1(C#N)CCCCC1(C)C 86847249 573644971 /nfs/dbraw/zinc/64/49/71/573644971.db2.gz WZVUKPABFFXFJI-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO C=CC[N@@H+](CC)Cn1cc(Cl)cn1 308410176 573646152 /nfs/dbraw/zinc/64/61/52/573646152.db2.gz LGGZQEVACFLRCB-UHFFFAOYSA-N 1 2 199.685 2.002 10 30 AEEELO C=CC[N@H+](CC)Cn1cc(Cl)cn1 308410176 573646158 /nfs/dbraw/zinc/64/61/58/573646158.db2.gz LGGZQEVACFLRCB-UHFFFAOYSA-N 1 2 199.685 2.002 10 30 AEEELO C[NH2+][C@@H](c1ccc(C)o1)C1(C#N)CC1 259539515 573646425 /nfs/dbraw/zinc/64/64/25/573646425.db2.gz VDNGRALNPKEOPX-JTQLQIEISA-N 1 2 190.246 2.152 10 30 AEEELO C[NH2+][C@@]1(C#N)CCCCC1(C)C 86847252 573646545 /nfs/dbraw/zinc/64/65/45/573646545.db2.gz WZVUKPABFFXFJI-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)=[NH+][C@@H](C)c1[nH]c(=O)ccc1C 238457843 573648294 /nfs/dbraw/zinc/64/82/94/573648294.db2.gz RNZCNUOLLKCOFN-VIFPVBQESA-N 1 2 192.262 2.225 10 30 AEEELO C[NH+](C)[C@@]1(C#N)CCCCC1(C)C 86849811 573649591 /nfs/dbraw/zinc/64/95/91/573649591.db2.gz RELQGRCECXQNJO-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO Cc1cccc(C[N@H+](C)CS)c1 258837391 573652735 /nfs/dbraw/zinc/65/27/35/573652735.db2.gz BXDIDXVHAGREBD-UHFFFAOYSA-N 1 2 181.304 2.314 10 30 AEEELO Cc1cccc(C[N@@H+](C)CS)c1 258837391 573652738 /nfs/dbraw/zinc/65/27/38/573652738.db2.gz BXDIDXVHAGREBD-UHFFFAOYSA-N 1 2 181.304 2.314 10 30 AEEELO CC1(C)CCC[C@@]1(C#N)[NH2+]CC1CC1 86866050 573659911 /nfs/dbraw/zinc/65/99/11/573659911.db2.gz KKVXCPXFKJEPKR-LBPRGKRZSA-N 1 2 192.306 2.458 10 30 AEEELO COc1ccc([NH2+]CCS)cc1C 258846079 573659873 /nfs/dbraw/zinc/65/98/73/573659873.db2.gz IJXQUNHKOCNKOE-UHFFFAOYSA-N 1 2 197.303 2.345 10 30 AEEELO CC1(C)CCC[C@]1(C#N)[NH2+]CC1CC1 86866051 573660352 /nfs/dbraw/zinc/66/03/52/573660352.db2.gz KKVXCPXFKJEPKR-GFCCVEGCSA-N 1 2 192.306 2.458 10 30 AEEELO CC[NH2+][C@]1(C#N)CCCC1(C)C 86866006 573660580 /nfs/dbraw/zinc/66/05/80/573660580.db2.gz ZQQFCRKWBZRKOG-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CCCC1(C)C 86866011 573661151 /nfs/dbraw/zinc/66/11/51/573661151.db2.gz QKGDFRFKOYFWKM-LLVKDONJSA-N 1 2 180.295 2.457 10 30 AEEELO CC1(C)CCC[C@]1(C#N)[NH2+]C1CC1 86866013 573661496 /nfs/dbraw/zinc/66/14/96/573661496.db2.gz SFESANJOZGTXRX-LLVKDONJSA-N 1 2 178.279 2.211 10 30 AEEELO CCC[NH2+][C@@]1(C#N)CCCC1(C)C 86866009 573661866 /nfs/dbraw/zinc/66/18/66/573661866.db2.gz SHMNACYJQPGAET-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO CC1(C)CCC[C@@]1(C#N)[NH2+]C1CC1 86866012 573662366 /nfs/dbraw/zinc/66/23/66/573662366.db2.gz SFESANJOZGTXRX-NSHDSACASA-N 1 2 178.279 2.211 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CCCC1(C)C 86866010 573662390 /nfs/dbraw/zinc/66/23/90/573662390.db2.gz QKGDFRFKOYFWKM-NSHDSACASA-N 1 2 180.295 2.457 10 30 AEEELO Cc1cccc([C@@]2(C#N)CCC[NH2+]2)c1 258861516 573666265 /nfs/dbraw/zinc/66/62/65/573666265.db2.gz WONUOVBFHGXZIC-LBPRGKRZSA-N 1 2 186.258 2.097 10 30 AEEELO C[NH+](C)[C@@]1(C#N)CCCC1(C)C 86867630 573666994 /nfs/dbraw/zinc/66/69/94/573666994.db2.gz WWHDGWFIWAVBGN-SNVBAGLBSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H]1CCCC1(C)C 86874384 573669563 /nfs/dbraw/zinc/66/95/63/573669563.db2.gz GIRQGGGOSYVWMO-NXEZZACHSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@H]1CCCC1(C)C 86874387 573670072 /nfs/dbraw/zinc/67/00/72/573670072.db2.gz GIRQGGGOSYVWMO-UWVGGRQHSA-N 1 2 180.295 2.457 10 30 AEEELO Cc1cccc([C@]2(C#N)CCC[NH2+]2)c1 258861510 573670106 /nfs/dbraw/zinc/67/01/06/573670106.db2.gz WONUOVBFHGXZIC-GFCCVEGCSA-N 1 2 186.258 2.097 10 30 AEEELO C[C@H](C#N)[NH2+][C@H]1CCCC1(C)C 86874262 573670521 /nfs/dbraw/zinc/67/05/21/573670521.db2.gz RTQWQQMGFOLQNW-BDAKNGLRSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@H](C#N)[NH2+][C@@H]1CCCCC1(C)C 86874999 573670598 /nfs/dbraw/zinc/67/05/98/573670598.db2.gz XLWKFCURJBGLQH-NXEZZACHSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@H](C#N)[NH2+][C@H]1CCCCC1(C)C 86875004 573671142 /nfs/dbraw/zinc/67/11/42/573671142.db2.gz XLWKFCURJBGLQH-ZJUUUORDSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H]1CCCCC1(C)C 86875001 573671319 /nfs/dbraw/zinc/67/13/19/573671319.db2.gz XLWKFCURJBGLQH-UWVGGRQHSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H]1CCCC1(C)C 86874259 573671419 /nfs/dbraw/zinc/67/14/19/573671419.db2.gz RTQWQQMGFOLQNW-IUCAKERBSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H]1CCCC1(C)C 86874391 573671991 /nfs/dbraw/zinc/67/19/91/573671991.db2.gz GIRQGGGOSYVWMO-ZJUUUORDSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@@H](C#N)[NH2+][C@@H]1CCCCC1(C)C 86874996 573672457 /nfs/dbraw/zinc/67/24/57/573672457.db2.gz XLWKFCURJBGLQH-VHSXEESVSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@@H](C#N)[NH2+][C@@H]1CCCC1(C)C 86874254 573673118 /nfs/dbraw/zinc/67/31/18/573673118.db2.gz RTQWQQMGFOLQNW-DTWKUNHWSA-N 1 2 166.268 2.067 10 30 AEEELO CC(C)C[C@@H](CC#N)c1[nH]cc[nH+]1 259550644 573673186 /nfs/dbraw/zinc/67/31/86/573673186.db2.gz BPBRDDOYBHRVAG-SECBINFHSA-N 1 2 177.251 2.453 10 30 AEEELO C[C@H](C#N)[NH2+][C@@H]1CCCC1(C)C 86874257 573673253 /nfs/dbraw/zinc/67/32/53/573673253.db2.gz RTQWQQMGFOLQNW-RKDXNWHRSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H]1CCCC1(C)C 86874382 573673522 /nfs/dbraw/zinc/67/35/22/573673522.db2.gz GIRQGGGOSYVWMO-VHSXEESVSA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)C[C@H](CC#N)c1[nH]cc[nH+]1 259550647 573673593 /nfs/dbraw/zinc/67/35/93/573673593.db2.gz BPBRDDOYBHRVAG-VIFPVBQESA-N 1 2 177.251 2.453 10 30 AEEELO N#C[C@@H]1CCCc2[nH+]c(C3CC3)[nH]c21 259550772 573676698 /nfs/dbraw/zinc/67/66/98/573676698.db2.gz CWMAOQIAUDLXMT-QMMMGPOBSA-N 1 2 187.246 2.231 10 30 AEEELO N#C[C@H]1CCc2c1[nH]c1cc[nH+]cc21 259550877 573676785 /nfs/dbraw/zinc/67/67/85/573676785.db2.gz CYEQGTOANPUGGB-SSDOTTSWSA-N 1 2 183.214 2.116 10 30 AEEELO N#C[C@H]1CCCC[N@@H+]1CC1CCC1 83838982 573676844 /nfs/dbraw/zinc/67/68/44/573676844.db2.gz YVRFYKMWWVRMFM-LLVKDONJSA-N 1 2 178.279 2.165 10 30 AEEELO N#C[C@H]1CCCC[N@H+]1CC1CCC1 83838982 573676850 /nfs/dbraw/zinc/67/68/50/573676850.db2.gz YVRFYKMWWVRMFM-LLVKDONJSA-N 1 2 178.279 2.165 10 30 AEEELO N#C[C@@H]1CCc2c1[nH]c1cc[nH+]cc21 259550881 573677425 /nfs/dbraw/zinc/67/74/25/573677425.db2.gz CYEQGTOANPUGGB-ZETCQYMHSA-N 1 2 183.214 2.116 10 30 AEEELO C[N@H+](CS)Cc1cccc(F)c1 258874252 573680447 /nfs/dbraw/zinc/68/04/47/573680447.db2.gz HCCMYRURWFLSIS-UHFFFAOYSA-N 1 2 185.267 2.145 10 30 AEEELO C[N@@H+](CS)Cc1cccc(F)c1 258874252 573680451 /nfs/dbraw/zinc/68/04/51/573680451.db2.gz HCCMYRURWFLSIS-UHFFFAOYSA-N 1 2 185.267 2.145 10 30 AEEELO N#CC[C@]12CCC[N@H+]1Cc1ccccc12 214945807 573681178 /nfs/dbraw/zinc/68/11/78/573681178.db2.gz GXSLGRREMVRLQG-ZDUSSCGKSA-N 1 2 198.269 2.405 10 30 AEEELO N#CC[C@]12CCC[N@@H+]1Cc1ccccc12 214945807 573681174 /nfs/dbraw/zinc/68/11/74/573681174.db2.gz GXSLGRREMVRLQG-ZDUSSCGKSA-N 1 2 198.269 2.405 10 30 AEEELO N#C[C@@H]1CC[C@@H](c2cccs2)[NH2+]1 259555811 573684066 /nfs/dbraw/zinc/68/40/66/573684066.db2.gz DLGHZFPTKLAQCN-YUMQZZPRSA-N 1 2 178.260 2.065 10 30 AEEELO C[C@@H]1C[C@]1(C)[C@H](C#N)[NH+]1CCCCC1 714730176 573689609 /nfs/dbraw/zinc/68/96/09/573689609.db2.gz NBAQOUICRDMVRS-WOPDTQHZSA-N 1 2 192.306 2.411 10 30 AEEELO CCC[N@H+](CC#N)C1CCSCC1 308421717 573688590 /nfs/dbraw/zinc/68/85/90/573688590.db2.gz OWZANJOTFHXGNQ-UHFFFAOYSA-N 1 2 198.335 2.118 10 30 AEEELO CCC[N@@H+](CC#N)C1CCSCC1 308421717 573688592 /nfs/dbraw/zinc/68/85/92/573688592.db2.gz OWZANJOTFHXGNQ-UHFFFAOYSA-N 1 2 198.335 2.118 10 30 AEEELO C[C@@H]1C[C@@]1(C)[C@H](C#N)[NH+]1CCCCC1 714730172 573689013 /nfs/dbraw/zinc/68/90/13/573689013.db2.gz NBAQOUICRDMVRS-GRYCIOLGSA-N 1 2 192.306 2.411 10 30 AEEELO C=CC[NH2+][C@@H](C)c1nc(C(C)C)no1 308678269 573691493 /nfs/dbraw/zinc/69/14/93/573691493.db2.gz WVVPQVXNLNGTCP-QMMMGPOBSA-N 1 2 195.266 2.030 10 30 AEEELO CCC[N@H+](CC#N)[C@@H]1CCCSC1 308418454 573691497 /nfs/dbraw/zinc/69/14/97/573691497.db2.gz NVGFIRRDULKZRX-SNVBAGLBSA-N 1 2 198.335 2.118 10 30 AEEELO CCC[N@@H+](CC#N)[C@@H]1CCCSC1 308418454 573691502 /nfs/dbraw/zinc/69/15/02/573691502.db2.gz NVGFIRRDULKZRX-SNVBAGLBSA-N 1 2 198.335 2.118 10 30 AEEELO CCC[N@H+](CC#N)[C@H]1CCCSC1 308418451 573694237 /nfs/dbraw/zinc/69/42/37/573694237.db2.gz NVGFIRRDULKZRX-JTQLQIEISA-N 1 2 198.335 2.118 10 30 AEEELO CCC[N@@H+](CC#N)[C@H]1CCCSC1 308418451 573694245 /nfs/dbraw/zinc/69/42/45/573694245.db2.gz NVGFIRRDULKZRX-JTQLQIEISA-N 1 2 198.335 2.118 10 30 AEEELO N#C[C@H]1CCCC[N@@H+]1CCC1CC1 83926693 573703259 /nfs/dbraw/zinc/70/32/59/573703259.db2.gz WABWKHRVGZXZOL-LLVKDONJSA-N 1 2 178.279 2.165 10 30 AEEELO N#C[C@H]1CCCC[N@H+]1CCC1CC1 83926693 573703265 /nfs/dbraw/zinc/70/32/65/573703265.db2.gz WABWKHRVGZXZOL-LLVKDONJSA-N 1 2 178.279 2.165 10 30 AEEELO N#C[C@@H]1CCCC[N@@H+]1CCC1CC1 83926692 573703438 /nfs/dbraw/zinc/70/34/38/573703438.db2.gz WABWKHRVGZXZOL-NSHDSACASA-N 1 2 178.279 2.165 10 30 AEEELO N#C[C@@H]1CCCC[N@H+]1CCC1CC1 83926692 573703443 /nfs/dbraw/zinc/70/34/43/573703443.db2.gz WABWKHRVGZXZOL-NSHDSACASA-N 1 2 178.279 2.165 10 30 AEEELO CC(C)C[NH2+][C@@]1(C#N)CS[C@H](C)C1 86937098 573704556 /nfs/dbraw/zinc/70/45/56/573704556.db2.gz ONBCECAEBCQJRL-ZJUUUORDSA-N 1 2 198.335 2.020 10 30 AEEELO CC[C@H](C)[NH2+][C@@]1(C#N)CS[C@@H](C)C1 86937215 573705178 /nfs/dbraw/zinc/70/51/78/573705178.db2.gz YXUKFLAZNJQUJB-GUBZILKMSA-N 1 2 198.335 2.162 10 30 AEEELO CC(C)C[NH2+][C@@]1(C#N)CS[C@@H](C)C1 86937099 573705264 /nfs/dbraw/zinc/70/52/64/573705264.db2.gz ONBCECAEBCQJRL-UWVGGRQHSA-N 1 2 198.335 2.020 10 30 AEEELO CC[C@H](C)[NH2+][C@]1(C#N)CS[C@@H](C)C1 86937217 573707494 /nfs/dbraw/zinc/70/74/94/573707494.db2.gz YXUKFLAZNJQUJB-LPEHRKFASA-N 1 2 198.335 2.162 10 30 AEEELO CC(C)C[NH2+][C@]1(C#N)CS[C@H](C)C1 86937100 573707742 /nfs/dbraw/zinc/70/77/42/573707742.db2.gz ONBCECAEBCQJRL-NXEZZACHSA-N 1 2 198.335 2.020 10 30 AEEELO C[C@@H]1CCCCC[C@@H]1[NH2+]CC#N 83949197 573708598 /nfs/dbraw/zinc/70/85/98/573708598.db2.gz XAKUWXWYYBZKNP-ZJUUUORDSA-N 1 2 166.268 2.068 10 30 AEEELO C[C@H]1CCCCC[C@H]1[NH2+]CC#N 83949200 573709856 /nfs/dbraw/zinc/70/98/56/573709856.db2.gz XAKUWXWYYBZKNP-VHSXEESVSA-N 1 2 166.268 2.068 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCCS[C@@H]1C 86946523 573709899 /nfs/dbraw/zinc/70/98/99/573709899.db2.gz WKIVADKQUYJUSB-ZJUUUORDSA-N 1 2 198.335 2.164 10 30 AEEELO C[C@@H]1CCCCC[C@H]1[NH2+]CC#N 83949199 573709948 /nfs/dbraw/zinc/70/99/48/573709948.db2.gz XAKUWXWYYBZKNP-NXEZZACHSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH+](CC)[C@@]1(C#N)CS[C@@H](C)C1 86940232 573710005 /nfs/dbraw/zinc/71/00/05/573710005.db2.gz TYJVIKKXKHABNS-UWVGGRQHSA-N 1 2 198.335 2.116 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CCCS[C@H]1C 86946536 573710636 /nfs/dbraw/zinc/71/06/36/573710636.db2.gz DMEZQWDAXVFCMV-VHSXEESVSA-N 1 2 198.335 2.162 10 30 AEEELO C(#Cc1ccccc1)Cc1c[nH+]c[nH]1 238010751 573710047 /nfs/dbraw/zinc/71/00/47/573710047.db2.gz WCRHTBCLTKNTLZ-UHFFFAOYSA-N 1 2 182.226 2.004 10 30 AEEELO C(#Cc1ccccc1)Cc1c[nH]c[nH+]1 238010751 573710052 /nfs/dbraw/zinc/71/00/52/573710052.db2.gz WCRHTBCLTKNTLZ-UHFFFAOYSA-N 1 2 182.226 2.004 10 30 AEEELO CCC[NH2+][C@@]1(C#N)CCCS[C@H]1C 86946532 573710321 /nfs/dbraw/zinc/71/03/21/573710321.db2.gz WKIVADKQUYJUSB-VHSXEESVSA-N 1 2 198.335 2.164 10 30 AEEELO CC[NH+](CC)[C@]1(C#N)CS[C@H](C)C1 86940239 573710451 /nfs/dbraw/zinc/71/04/51/573710451.db2.gz TYJVIKKXKHABNS-NXEZZACHSA-N 1 2 198.335 2.116 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCCS[C@H]1C 86946529 573712304 /nfs/dbraw/zinc/71/23/04/573712304.db2.gz WKIVADKQUYJUSB-UWVGGRQHSA-N 1 2 198.335 2.164 10 30 AEEELO CC[NH+](CC)[C@]1(C#N)CS[C@@H](C)C1 86940235 573712058 /nfs/dbraw/zinc/71/20/58/573712058.db2.gz TYJVIKKXKHABNS-VHSXEESVSA-N 1 2 198.335 2.116 10 30 AEEELO CC[NH+](CC)[C@@]1(C#N)CS[C@H](C)C1 86940237 573712175 /nfs/dbraw/zinc/71/21/75/573712175.db2.gz TYJVIKKXKHABNS-ZJUUUORDSA-N 1 2 198.335 2.116 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CCCS[C@@H]1C 86946539 573712476 /nfs/dbraw/zinc/71/24/76/573712476.db2.gz DMEZQWDAXVFCMV-ZJUUUORDSA-N 1 2 198.335 2.162 10 30 AEEELO CC(C)C[NH2+][C@H](C#N)C1(C)CCC1 686128900 573712540 /nfs/dbraw/zinc/71/25/40/573712540.db2.gz NNZPLWAPMJDUOV-SNVBAGLBSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@]([NH3+])(CC#N)c1c(F)cccc1F 238493351 573712863 /nfs/dbraw/zinc/71/28/63/573712863.db2.gz SAPPYFXFINVDPW-JTQLQIEISA-N 1 2 196.200 2.052 10 30 AEEELO CCn1cc[nH+]c1C1=CC(=O)CCC1 75864952 573715668 /nfs/dbraw/zinc/71/56/68/573715668.db2.gz OJHJITQFDJPPAP-UHFFFAOYSA-N 1 2 190.246 2.039 10 30 AEEELO C[C@@]1([NH+]=C2CCCC2)CCC[C@@H]1O 238494332 573716641 /nfs/dbraw/zinc/71/66/41/573716641.db2.gz ADUBRBJTBSPVQF-WDEREUQCSA-N 1 2 181.279 2.305 10 30 AEEELO Cc1[nH]c[nH+]c1C=Nc1ccccc1 238494570 573717997 /nfs/dbraw/zinc/71/79/97/573717997.db2.gz CUAHRYRBWYEIGF-KPKJPENVSA-N 1 2 185.230 2.469 10 30 AEEELO CC(C)C(C(C)C)[C@@H](C#N)[NH+](C)C 393556188 573718556 /nfs/dbraw/zinc/71/85/56/573718556.db2.gz SPSNIFVENBCYOF-SNVBAGLBSA-N 1 2 182.311 2.368 10 30 AEEELO CC(C)C(C(C)C)[C@H](C#N)[NH+](C)C 393556185 573718753 /nfs/dbraw/zinc/71/87/53/573718753.db2.gz SPSNIFVENBCYOF-JTQLQIEISA-N 1 2 182.311 2.368 10 30 AEEELO CC(C)[N@@H+](CC#N)CCCC(F)F 688720315 573720445 /nfs/dbraw/zinc/72/04/45/573720445.db2.gz RNJQGCZZSKJTNT-UHFFFAOYSA-N 1 2 190.237 2.266 10 30 AEEELO CC(C)[N@H+](CC#N)CCCC(F)F 688720315 573720449 /nfs/dbraw/zinc/72/04/49/573720449.db2.gz RNJQGCZZSKJTNT-UHFFFAOYSA-N 1 2 190.237 2.266 10 30 AEEELO CC[NH2+][C@]1(C#N)CSCCC1(C)C 86972078 573722281 /nfs/dbraw/zinc/72/22/81/573722281.db2.gz QBSNXWGDUIBSFE-SNVBAGLBSA-N 1 2 198.335 2.021 10 30 AEEELO CC[NH2+][C@]1(C#N)CSCC(C)(C)C1 86976885 573723021 /nfs/dbraw/zinc/72/30/21/573723021.db2.gz HJXYXDAGAZPMTN-SNVBAGLBSA-N 1 2 198.335 2.021 10 30 AEEELO CC[NH2+][C@@]1(C#N)CSCC(C)(C)C1 86976883 573724497 /nfs/dbraw/zinc/72/44/97/573724497.db2.gz HJXYXDAGAZPMTN-JTQLQIEISA-N 1 2 198.335 2.021 10 30 AEEELO Cc1cn(C(C)C)c(CS)[nH+]1 257851542 573733097 /nfs/dbraw/zinc/73/30/97/573733097.db2.gz BVDXMABHKHXJCD-UHFFFAOYSA-N 1 2 170.281 2.202 10 30 AEEELO C[C@@H](C#N)[NH2+]CC(C)(C)C1CCC1 258898999 573739900 /nfs/dbraw/zinc/73/99/00/573739900.db2.gz XOLPVXDOTYXUQU-VIFPVBQESA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H](C#N)[NH2+]CC(C)(C)C1CCC1 258898996 573741113 /nfs/dbraw/zinc/74/11/13/573741113.db2.gz XOLPVXDOTYXUQU-SECBINFHSA-N 1 2 180.295 2.314 10 30 AEEELO Cc1cc(C)c2[nH+]cc(CC#N)n2c1 238500518 573744304 /nfs/dbraw/zinc/74/43/04/573744304.db2.gz PZGOWEWUTIOWOH-UHFFFAOYSA-N 1 2 185.230 2.017 10 30 AEEELO C[C@@H](C#N)[N@@H+]1C[C@H](C)CC[C@H]1C 84047617 573748591 /nfs/dbraw/zinc/74/85/91/573748591.db2.gz JHLOKJAKPCEYKT-BBBLOLIVSA-N 1 2 166.268 2.019 10 30 AEEELO C[C@@H](C#N)[N@H+]1C[C@H](C)CC[C@H]1C 84047617 573748598 /nfs/dbraw/zinc/74/85/98/573748598.db2.gz JHLOKJAKPCEYKT-BBBLOLIVSA-N 1 2 166.268 2.019 10 30 AEEELO CC(C)C[N@H+](CCC#N)[C@@H](C)CC#N 43416466 573748624 /nfs/dbraw/zinc/74/86/24/573748624.db2.gz NXGFGFKYEWCFKU-NSHDSACASA-N 1 2 193.294 2.160 10 30 AEEELO CC(C)C[N@@H+](CCC#N)[C@@H](C)CC#N 43416466 573748628 /nfs/dbraw/zinc/74/86/28/573748628.db2.gz NXGFGFKYEWCFKU-NSHDSACASA-N 1 2 193.294 2.160 10 30 AEEELO CC[C@@H](C#N)[C@@H]([NH3+])c1ccc(C)o1 259181699 573752334 /nfs/dbraw/zinc/75/23/34/573752334.db2.gz CSXNPIMBUHSNOF-WCBMZHEXSA-N 1 2 178.235 2.138 10 30 AEEELO CC(C)C[N@H+](CCC#N)[C@H](C)CC#N 43416468 573752887 /nfs/dbraw/zinc/75/28/87/573752887.db2.gz NXGFGFKYEWCFKU-LLVKDONJSA-N 1 2 193.294 2.160 10 30 AEEELO CC(C)C[N@@H+](CCC#N)[C@H](C)CC#N 43416468 573752893 /nfs/dbraw/zinc/75/28/93/573752893.db2.gz NXGFGFKYEWCFKU-LLVKDONJSA-N 1 2 193.294 2.160 10 30 AEEELO CC(=[NH2+])Nc1c(F)cc(F)cc1F 84057367 573758075 /nfs/dbraw/zinc/75/80/75/573758075.db2.gz IXGQFIBYJLHSBZ-UHFFFAOYSA-N 1 2 188.152 2.113 10 30 AEEELO Cc1ccccc1C[N@H+](C)CS 258910460 573758183 /nfs/dbraw/zinc/75/81/83/573758183.db2.gz MDYOMIIJSYLDCM-UHFFFAOYSA-N 1 2 181.304 2.314 10 30 AEEELO Cc1ccccc1C[N@@H+](C)CS 258910460 573758187 /nfs/dbraw/zinc/75/81/87/573758187.db2.gz MDYOMIIJSYLDCM-UHFFFAOYSA-N 1 2 181.304 2.314 10 30 AEEELO COc1cccc(C[N@H+](C)CS)c1 258910249 573759844 /nfs/dbraw/zinc/75/98/44/573759844.db2.gz LZHNYOFMQYNYOG-UHFFFAOYSA-N 1 2 197.303 2.014 10 30 AEEELO COc1cccc(C[N@@H+](C)CS)c1 258910249 573759848 /nfs/dbraw/zinc/75/98/48/573759848.db2.gz LZHNYOFMQYNYOG-UHFFFAOYSA-N 1 2 197.303 2.014 10 30 AEEELO Cc1cccc2c([C@H]([NH3+])C#N)ccnc12 259566251 573763530 /nfs/dbraw/zinc/76/35/30/573763530.db2.gz IUCNCSZYNPVJRN-LLVKDONJSA-N 1 2 197.241 2.067 10 30 AEEELO Cc1cccc2c([C@@H]([NH3+])C#N)ccnc12 259566254 573765204 /nfs/dbraw/zinc/76/52/04/573765204.db2.gz IUCNCSZYNPVJRN-NSHDSACASA-N 1 2 197.241 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+]C[C@@H](C)c1ccccc1 127073272 573769071 /nfs/dbraw/zinc/76/90/71/573769071.db2.gz ZGJCTKACVJXAGS-MNOVXSKESA-N 1 2 188.274 2.292 10 30 AEEELO C[C@H](C[NH2+][C@H](C)C#N)c1ccccc1 127073699 573771784 /nfs/dbraw/zinc/77/17/84/573771784.db2.gz ZGJCTKACVJXAGS-GHMZBOCLSA-N 1 2 188.274 2.292 10 30 AEEELO CC/C=C\C(=O)c1cc(C)c[nH+]c1N 308436488 573771851 /nfs/dbraw/zinc/77/18/51/573771851.db2.gz PVYWVBLUAXUPMZ-PLNGDYQASA-N 1 2 190.246 2.121 10 30 AEEELO N#C[C@@H]1CCCc2[nH+]c(C3CC3)cn21 259619934 573778186 /nfs/dbraw/zinc/77/81/86/573778186.db2.gz GSBKKXRDGBJHBL-VIFPVBQESA-N 1 2 187.246 2.161 10 30 AEEELO N#C[C@H]1CCCc2[nH+]c(C3CC3)cn21 259619930 573780437 /nfs/dbraw/zinc/78/04/37/573780437.db2.gz GSBKKXRDGBJHBL-SECBINFHSA-N 1 2 187.246 2.161 10 30 AEEELO CC[C@H](C#N)[NH2+]CC12CCC(CC1)C2 308739953 573785739 /nfs/dbraw/zinc/78/57/39/573785739.db2.gz NYLZBBRPFMATCZ-MOENNCHZSA-N 1 2 192.306 2.458 10 30 AEEELO CC(C)Cc1c[nH+]c(CCS)[nH]1 259187145 573786110 /nfs/dbraw/zinc/78/61/10/573786110.db2.gz WPPGZCQKPMWNKZ-UHFFFAOYSA-N 1 2 184.308 2.081 10 30 AEEELO N#C[C@@H]([NH3+])Cc1cccc2ccccc12 259189955 573789361 /nfs/dbraw/zinc/78/93/61/573789361.db2.gz XXVMBFRPDNKBLC-LBPRGKRZSA-N 1 2 196.253 2.233 10 30 AEEELO N#C[C@H]([NH3+])Cc1cccc2ccccc12 259189953 573792073 /nfs/dbraw/zinc/79/20/73/573792073.db2.gz XXVMBFRPDNKBLC-GFCCVEGCSA-N 1 2 196.253 2.233 10 30 AEEELO C[NH2+][C@H](S)c1cc(F)ccc1F 259621285 573793147 /nfs/dbraw/zinc/79/31/47/573793147.db2.gz YVWJIWMGXOSADZ-MRVPVSSYSA-N 1 2 189.230 2.113 10 30 AEEELO C[NH2+][C@@H](S)c1cc(F)ccc1F 259621287 573797418 /nfs/dbraw/zinc/79/74/18/573797418.db2.gz YVWJIWMGXOSADZ-QMMMGPOBSA-N 1 2 189.230 2.113 10 30 AEEELO CCC(CC)[C@H](C#N)[NH2+]CC1CC1 41049756 573815643 /nfs/dbraw/zinc/81/56/43/573815643.db2.gz QYGJSCFUEQQDMF-NSHDSACASA-N 1 2 180.295 2.314 10 30 AEEELO CCC(CC)[C@@H](C#N)[NH2+]C1CC1 41049689 573815805 /nfs/dbraw/zinc/81/58/05/573815805.db2.gz XDVJMOSOQMMNJP-SNVBAGLBSA-N 1 2 166.268 2.067 10 30 AEEELO CCCC[C@@H](CC)C/C(N)=[NH+]/O 43455016 573816104 /nfs/dbraw/zinc/81/61/04/573816104.db2.gz HUDODAPSJQDGSH-MRVPVSSYSA-N 1 2 172.272 2.339 10 30 AEEELO CCC(CC)[C@@H](C#N)[NH2+]CC1CC1 41049755 573816648 /nfs/dbraw/zinc/81/66/48/573816648.db2.gz QYGJSCFUEQQDMF-LLVKDONJSA-N 1 2 180.295 2.314 10 30 AEEELO CCC(CC)[C@@H](C#N)[NH2+]C(C)C 41049687 573816845 /nfs/dbraw/zinc/81/68/45/573816845.db2.gz PGABVWANYSZOSB-SNVBAGLBSA-N 1 2 168.284 2.313 10 30 AEEELO CCC(CC)[C@H](C#N)[NH2+]C1CC1 41049690 573817131 /nfs/dbraw/zinc/81/71/31/573817131.db2.gz XDVJMOSOQMMNJP-JTQLQIEISA-N 1 2 166.268 2.067 10 30 AEEELO Cc1ccsc1C[N@H+](C)CS 258961319 573817223 /nfs/dbraw/zinc/81/72/23/573817223.db2.gz SUXCXDVEPIOOBZ-UHFFFAOYSA-N 1 2 187.333 2.376 10 30 AEEELO Cc1ccsc1C[N@@H+](C)CS 258961319 573817232 /nfs/dbraw/zinc/81/72/32/573817232.db2.gz SUXCXDVEPIOOBZ-UHFFFAOYSA-N 1 2 187.333 2.376 10 30 AEEELO CC[C@H](C)[NH2+][C@@H](C#N)C(C)(C)C 41051771 573817552 /nfs/dbraw/zinc/81/75/52/573817552.db2.gz LGXZVXZHAGASFY-IUCAKERBSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@H](C)[C@@H](C#N)[NH2+]CC(C)C 41050066 573818461 /nfs/dbraw/zinc/81/84/61/573818461.db2.gz HTWPUQYOVUCFHP-VHSXEESVSA-N 1 2 168.284 2.170 10 30 AEEELO CCCC[C@@H](C#N)[NH2+]CC(C)C 41053244 573817808 /nfs/dbraw/zinc/81/78/08/573817808.db2.gz KHAMPRJIMWRSNR-JTQLQIEISA-N 1 2 168.284 2.314 10 30 AEEELO CC(C)C[NH2+][C@H](C#N)C(C)(C)C 41051685 573817837 /nfs/dbraw/zinc/81/78/37/573817837.db2.gz ZOZCWFNSIACSPU-SECBINFHSA-N 1 2 168.284 2.170 10 30 AEEELO CC[C@@H](C)[C@@H](C#N)[NH2+]C1CCCC1 41050169 573818470 /nfs/dbraw/zinc/81/84/70/573818470.db2.gz PDWKNRUUXHINOG-MWLCHTKSSA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)(C)C([NH3+])(C#N)C(C)(C)C 238135395 573818681 /nfs/dbraw/zinc/81/86/81/573818681.db2.gz FTOQPTDBLNWGIU-UHFFFAOYSA-N 1 2 168.284 2.300 10 30 AEEELO CC[C@H](C)[C@@H](C#N)[NH2+]C1CCCC1 41050170 573819705 /nfs/dbraw/zinc/81/97/05/573819705.db2.gz PDWKNRUUXHINOG-GXSJLCMTSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C)[C@@H](C#N)[NH2+]CC(C)C 41050065 573820590 /nfs/dbraw/zinc/82/05/90/573820590.db2.gz HTWPUQYOVUCFHP-NXEZZACHSA-N 1 2 168.284 2.170 10 30 AEEELO CC[C@@H](C)[NH2+][C@H](C#N)C(C)(C)C 41051772 573820076 /nfs/dbraw/zinc/82/00/76/573820076.db2.gz LGXZVXZHAGASFY-RKDXNWHRSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@@H](C)[C@@H](C#N)[NH+](CC)CC 41050448 573820353 /nfs/dbraw/zinc/82/03/53/573820353.db2.gz MOFCCXIJERBZSJ-NXEZZACHSA-N 1 2 168.284 2.266 10 30 AEEELO CCCC[C@@H](C#N)[NH2+]CCC 41053206 573821611 /nfs/dbraw/zinc/82/16/11/573821611.db2.gz GTUSOXIRWPTOEC-VIFPVBQESA-N 1 2 154.257 2.068 10 30 AEEELO CC[C@H](C)[C@H](C#N)[NH+](CC)CC 41050451 573821757 /nfs/dbraw/zinc/82/17/57/573821757.db2.gz MOFCCXIJERBZSJ-UWVGGRQHSA-N 1 2 168.284 2.266 10 30 AEEELO CC[C@H](C)[C@@H](C#N)[NH+](CC)CC 41050449 573822139 /nfs/dbraw/zinc/82/21/39/573822139.db2.gz MOFCCXIJERBZSJ-VHSXEESVSA-N 1 2 168.284 2.266 10 30 AEEELO CC[C@H](C)[NH2+][C@H](C#N)C(C)(C)C 41051773 573822149 /nfs/dbraw/zinc/82/21/49/573822149.db2.gz LGXZVXZHAGASFY-DTWKUNHWSA-N 1 2 168.284 2.313 10 30 AEEELO CCCC[C@@H](C#N)[NH2+]CC1CC1 41053312 573825209 /nfs/dbraw/zinc/82/52/09/573825209.db2.gz MVJNVWABMGUPKL-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CCCCC[C@@H](C)[NH2+][C@H](C)C#N 43515382 573826892 /nfs/dbraw/zinc/82/68/92/573826892.db2.gz JLENNJBEOCWEDP-NXEZZACHSA-N 1 2 168.284 2.457 10 30 AEEELO CC[NH2+][C@H](C#N)C1CCCCCC1 84329645 573829349 /nfs/dbraw/zinc/82/93/49/573829349.db2.gz UHACFCUOTPKQFU-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO CCCC[C@H](C#N)[NH2+][C@H](C)CC 41053335 573828312 /nfs/dbraw/zinc/82/83/12/573828312.db2.gz BMFQVIOUHKWRMR-NXEZZACHSA-N 1 2 168.284 2.457 10 30 AEEELO CCCC[C@H](C#N)[NH+](CC)CC 41053497 573828397 /nfs/dbraw/zinc/82/83/97/573828397.db2.gz CFARCVWSLVRDAB-SNVBAGLBSA-N 1 2 168.284 2.411 10 30 AEEELO CC[NH2+][C@@H](C#N)C1CCCCCC1 84329643 573828890 /nfs/dbraw/zinc/82/88/90/573828890.db2.gz UHACFCUOTPKQFU-NSHDSACASA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@H]([NH2+][C@@H](C#N)CC)C(C)C 43541034 573833238 /nfs/dbraw/zinc/83/32/38/573833238.db2.gz FMODGCMCZHOWTN-ZJUUUORDSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@H](C#N)[NH2+]C(C1CC1)C1CC1 43541150 573833890 /nfs/dbraw/zinc/83/38/90/573833890.db2.gz GOZBBRRKVOFFEO-SNVBAGLBSA-N 1 2 178.279 2.067 10 30 AEEELO CCC(CC)[N@H+](CCOC)[C@H](C)C#N 43522368 573834010 /nfs/dbraw/zinc/83/40/10/573834010.db2.gz FSAZEZDOIWABQN-SNVBAGLBSA-N 1 2 198.310 2.035 10 30 AEEELO CCC(CC)[N@@H+](CCOC)[C@H](C)C#N 43522368 573834015 /nfs/dbraw/zinc/83/40/15/573834015.db2.gz FSAZEZDOIWABQN-SNVBAGLBSA-N 1 2 198.310 2.035 10 30 AEEELO CC1CCC([C@@H](C#N)[NH2+]C2CC2)CC1 84339563 573834378 /nfs/dbraw/zinc/83/43/78/573834378.db2.gz LQQGBKWUJHBLAH-RTYFJBAXSA-N 1 2 192.306 2.457 10 30 AEEELO CC1CCC([C@@H](C#N)[NH+](C)C)CC1 84339724 573836220 /nfs/dbraw/zinc/83/62/20/573836220.db2.gz RVVIOWYKGTWBBF-VQXHTEKXSA-N 1 2 180.295 2.266 10 30 AEEELO CC(C)C[C@@H](C)[N@H+](C)[C@@H](C)C#N 43522329 573836431 /nfs/dbraw/zinc/83/64/31/573836431.db2.gz CRGAZHVILNQLJU-ZJUUUORDSA-N 1 2 168.284 2.265 10 30 AEEELO CC(C)C[C@@H](C)[N@@H+](C)[C@@H](C)C#N 43522329 573836437 /nfs/dbraw/zinc/83/64/37/573836437.db2.gz CRGAZHVILNQLJU-ZJUUUORDSA-N 1 2 168.284 2.265 10 30 AEEELO CC[C@@H](C#N)[NH2+]C(C1CC1)C1CC1 43541149 573836462 /nfs/dbraw/zinc/83/64/62/573836462.db2.gz GOZBBRRKVOFFEO-JTQLQIEISA-N 1 2 178.279 2.067 10 30 AEEELO CC1CCC([C@H](C#N)[NH+](C)C)CC1 84339725 573836685 /nfs/dbraw/zinc/83/66/85/573836685.db2.gz RVVIOWYKGTWBBF-ILDUYXDCSA-N 1 2 180.295 2.266 10 30 AEEELO CC1CCC([C@H](C#N)[NH2+]C2CC2)CC1 84339564 573837338 /nfs/dbraw/zinc/83/73/38/573837338.db2.gz LQQGBKWUJHBLAH-CBINBANVSA-N 1 2 192.306 2.457 10 30 AEEELO CC[NH2+][C@H](C#N)C1CCC(C)CC1 84339558 573836895 /nfs/dbraw/zinc/83/68/95/573836895.db2.gz UUTMCFNHIAADFY-VQXHTEKXSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H](CC)C(C)C 43541036 573836906 /nfs/dbraw/zinc/83/69/06/573836906.db2.gz FMODGCMCZHOWTN-NXEZZACHSA-N 1 2 168.284 2.313 10 30 AEEELO CC[NH2+][C@@H](C#N)C1CCC(C)CC1 84339557 573837205 /nfs/dbraw/zinc/83/72/05/573837205.db2.gz UUTMCFNHIAADFY-ILDUYXDCSA-N 1 2 180.295 2.314 10 30 AEEELO CCCC[N@@H+](C)[C@H](C#N)CC 43556049 573845649 /nfs/dbraw/zinc/84/56/49/573845649.db2.gz BWZFNWZDTAXVHM-VIFPVBQESA-N 1 2 154.257 2.020 10 30 AEEELO CC[C@@H](C#N)[NH2+]CCc1ccccc1 43539256 573838143 /nfs/dbraw/zinc/83/81/43/573838143.db2.gz SSOKBBBEYGQOPV-LBPRGKRZSA-N 1 2 188.274 2.121 10 30 AEEELO CC[C@H](C#N)[NH2+]CC1CCCC1 43539817 573839346 /nfs/dbraw/zinc/83/93/46/573839346.db2.gz WHUMTNLKWIUXAN-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@H](C#N)[NH2+]CC1CCCCC1 43539825 573839474 /nfs/dbraw/zinc/83/94/74/573839474.db2.gz XNNQJTJYSPOUST-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H](C)CC(C)C 43539832 573839518 /nfs/dbraw/zinc/83/95/18/573839518.db2.gz WSNWJDUVNNLDDU-UWVGGRQHSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@@H](C#N)[NH2+]CC1CCCC1 43539816 573839828 /nfs/dbraw/zinc/83/98/28/573839828.db2.gz WHUMTNLKWIUXAN-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@H](C#N)[C@H]1CCC[C@H](C)C1 84343696 573840581 /nfs/dbraw/zinc/84/05/81/573840581.db2.gz MBBIGLHSWRFKRY-GARJFASQSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@@H](C#N)[NH2+]CCC1CCCC1 43540370 573840760 /nfs/dbraw/zinc/84/07/60/573840760.db2.gz MKEHKJKHIYIMGM-NSHDSACASA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H](C)CC(C)C 43539833 573841061 /nfs/dbraw/zinc/84/10/61/573841061.db2.gz WSNWJDUVNNLDDU-VHSXEESVSA-N 1 2 168.284 2.313 10 30 AEEELO C[C@@H]1CCC[C@H]([C@@H](C#N)[NH+](C)C)C1 84345059 573841383 /nfs/dbraw/zinc/84/13/83/573841383.db2.gz XUDQFMFFGJTEAL-OUAUKWLOSA-N 1 2 180.295 2.266 10 30 AEEELO CC(C)c1ccc(C[C@@H]([NH3+])C#N)cc1 259207828 573841386 /nfs/dbraw/zinc/84/13/86/573841386.db2.gz ZMEHPSAMZMHXAZ-GFCCVEGCSA-N 1 2 188.274 2.203 10 30 AEEELO C[C@@H]1CCC[C@H]([C@@H](C#N)[NH2+]C2CC2)C1 84343721 573841453 /nfs/dbraw/zinc/84/14/53/573841453.db2.gz CJCNJKRUVRAJMR-JFGNBEQYSA-N 1 2 192.306 2.457 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@H]1CCCC[C@@H]1C 43539280 573841477 /nfs/dbraw/zinc/84/14/77/573841477.db2.gz KLIYSONRGZHWOX-DCAQKATOSA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)c1ccc(C[C@H]([NH3+])C#N)cc1 259207829 573842558 /nfs/dbraw/zinc/84/25/58/573842558.db2.gz ZMEHPSAMZMHXAZ-LBPRGKRZSA-N 1 2 188.274 2.203 10 30 AEEELO C[C@@H]1CCC[C@@H]([C@@H](C#N)[NH+](C)C)C1 84345068 573842912 /nfs/dbraw/zinc/84/29/12/573842912.db2.gz XUDQFMFFGJTEAL-GMTAPVOTSA-N 1 2 180.295 2.266 10 30 AEEELO Cc1[nH+]c2ccccn2c1C(C)(C)C#N 214982463 573843552 /nfs/dbraw/zinc/84/35/52/573843552.db2.gz YAWZQNJASMKMGZ-UHFFFAOYSA-N 1 2 199.257 2.444 10 30 AEEELO CCCCC[N@H+](C)[C@H](C#N)CC 43556273 573844813 /nfs/dbraw/zinc/84/48/13/573844813.db2.gz YQTZDPJALDLORO-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO CCCCC[N@@H+](C)[C@H](C#N)CC 43556273 573844819 /nfs/dbraw/zinc/84/48/19/573844819.db2.gz YQTZDPJALDLORO-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO C=C(C)c1c[nH+]c2ccccn12 238159735 573845194 /nfs/dbraw/zinc/84/51/94/573845194.db2.gz IYMRPIHKLWJPSU-UHFFFAOYSA-N 1 2 158.204 2.367 10 30 AEEELO CCCC[N@H+](C)[C@H](C#N)CC 43556049 573845641 /nfs/dbraw/zinc/84/56/41/573845641.db2.gz BWZFNWZDTAXVHM-VIFPVBQESA-N 1 2 154.257 2.020 10 30 AEEELO CCC[N@@H+](C1CC1)[C@H](C#N)CC 43556249 573849718 /nfs/dbraw/zinc/84/97/18/573849718.db2.gz UALOFDJLXZIQJU-VIFPVBQESA-N 1 2 166.268 2.163 10 30 AEEELO CCC[N@H+](C1CC1)[C@H](C#N)CC 43556249 573849721 /nfs/dbraw/zinc/84/97/21/573849721.db2.gz UALOFDJLXZIQJU-VIFPVBQESA-N 1 2 166.268 2.163 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1CCC(C)(C)C1 87254230 573852154 /nfs/dbraw/zinc/85/21/54/573852154.db2.gz ZGHIAKAKWIWAKQ-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H](C#N)[N@H+]1CCC(C)(C)C1 87254230 573852160 /nfs/dbraw/zinc/85/21/60/573852160.db2.gz ZGHIAKAKWIWAKQ-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO Cc1cccc(/C=[NH+]/C(C)(C)CO)c1 238548697 573867637 /nfs/dbraw/zinc/86/76/37/573867637.db2.gz XRWOAGBOWXEISX-MDWZMJQESA-N 1 2 191.274 2.185 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1CCC[C@@H](CCF)C1 689863044 573870952 /nfs/dbraw/zinc/87/09/52/573870952.db2.gz JDLKLHPEJLRUAT-QWRGUYRKSA-N 1 2 198.285 2.360 10 30 AEEELO CC[C@@H](C#N)[N@H+]1CCC[C@@H](CCF)C1 689863044 573870958 /nfs/dbraw/zinc/87/09/58/573870958.db2.gz JDLKLHPEJLRUAT-QWRGUYRKSA-N 1 2 198.285 2.360 10 30 AEEELO C[C@H]1CCC[N@@H+](C(C)(C)C#N)C1 306454351 573869531 /nfs/dbraw/zinc/86/95/31/573869531.db2.gz PGXNUNNYUYBGET-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO C[C@H]1CCC[N@H+](C(C)(C)C#N)C1 306454351 573869541 /nfs/dbraw/zinc/86/95/41/573869541.db2.gz PGXNUNNYUYBGET-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO CC(C)CC[N@@H+]1CCCC[C@H]1C#N 79811480 573869848 /nfs/dbraw/zinc/86/98/48/573869848.db2.gz VIKNTURRQARNMS-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CC(C)CC[N@H+]1CCCC[C@H]1C#N 79811480 573869850 /nfs/dbraw/zinc/86/98/50/573869850.db2.gz VIKNTURRQARNMS-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CC(C)CC[N@@H+]1CCCC[C@@H]1C#N 79811478 573870156 /nfs/dbraw/zinc/87/01/56/573870156.db2.gz VIKNTURRQARNMS-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO CC(C)CC[N@H+]1CCCC[C@@H]1C#N 79811478 573870162 /nfs/dbraw/zinc/87/01/62/573870162.db2.gz VIKNTURRQARNMS-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO CC(C)/C=[NH+]/[C@@H](CO)c1ccccc1 308460549 573873345 /nfs/dbraw/zinc/87/33/45/573873345.db2.gz KSUPUKGJXGHKJX-OXBCTQFSSA-N 1 2 191.274 2.447 10 30 AEEELO C[N@@H+]1CC[C@H](C#N)[C@H]1c1cccs1 259624629 573877131 /nfs/dbraw/zinc/87/71/31/573877131.db2.gz HMKNRCRZRYBDKR-SCZZXKLOSA-N 1 2 192.287 2.264 10 30 AEEELO C[N@H+]1CC[C@H](C#N)[C@H]1c1cccs1 259624629 573877133 /nfs/dbraw/zinc/87/71/33/573877133.db2.gz HMKNRCRZRYBDKR-SCZZXKLOSA-N 1 2 192.287 2.264 10 30 AEEELO CCc1ccc(C)nc1NC=[NH+]C 225032193 573880027 /nfs/dbraw/zinc/88/00/27/573880027.db2.gz TWVDPHFDENGENZ-UHFFFAOYSA-N 1 2 177.251 2.022 10 30 AEEELO C[NH+]=CNc1nccc2ccccc12 225034037 573881754 /nfs/dbraw/zinc/88/17/54/573881754.db2.gz QQOKOAPKWOERLV-UHFFFAOYSA-N 1 2 185.230 2.305 10 30 AEEELO CC1(C[C@H]([NH3+])C#N)CCCCC1 238174598 573894609 /nfs/dbraw/zinc/89/46/09/573894609.db2.gz RGTYZPIRNWFPJA-VIFPVBQESA-N 1 2 166.268 2.198 10 30 AEEELO C=C[C@@H]([NH3+])C(F)(F)c1ccccc1 238561167 573889237 /nfs/dbraw/zinc/88/92/37/573889237.db2.gz CAVZMMYPVZEOKL-SECBINFHSA-N 1 2 183.201 2.292 10 30 AEEELO CC(C)[NH2+][C@](C)(C#N)C1(C)CC1 87364182 573893114 /nfs/dbraw/zinc/89/31/14/573893114.db2.gz TZHCQRPUMHMWQP-SNVBAGLBSA-N 1 2 166.268 2.067 10 30 AEEELO CC1([C@@](C)(C#N)[NH2+]CC2CC2)CC1 87364326 573894692 /nfs/dbraw/zinc/89/46/92/573894692.db2.gz GVIHJWUSRYTJKI-LLVKDONJSA-N 1 2 178.279 2.068 10 30 AEEELO CC(C)=[NH+]C[C@@H](O)c1ccccc1 238175454 573899696 /nfs/dbraw/zinc/89/96/96/573899696.db2.gz IQOXCLVFQUJQIH-LLVKDONJSA-N 1 2 177.247 2.201 10 30 AEEELO Cc1cc(C)c(C)c([C@@H]([NH3+])C#N)c1C 258997800 573904159 /nfs/dbraw/zinc/90/41/59/573904159.db2.gz GPCYYXOZCODZGH-NSHDSACASA-N 1 2 188.274 2.444 10 30 AEEELO OCC/[NH+]=C\c1ccc2ccccc2c1 308779845 573905866 /nfs/dbraw/zinc/90/58/66/573905866.db2.gz PTDPQAMMVBCXAG-UVTDQMKNSA-N 1 2 199.253 2.251 10 30 AEEELO CC(C)(C#N)[N@@H+]1CCCC2(CC2)C1 306366671 573911853 /nfs/dbraw/zinc/91/18/53/573911853.db2.gz HAEZNYHTOLQAGZ-UHFFFAOYSA-N 1 2 178.279 2.165 10 30 AEEELO CC(C)(C#N)[N@H+]1CCCC2(CC2)C1 306366671 573911856 /nfs/dbraw/zinc/91/18/56/573911856.db2.gz HAEZNYHTOLQAGZ-UHFFFAOYSA-N 1 2 178.279 2.165 10 30 AEEELO OCC/[NH+]=C\c1cccc2ccccc12 308780130 573912678 /nfs/dbraw/zinc/91/26/78/573912678.db2.gz CMLXBIFLKLHORB-UVTDQMKNSA-N 1 2 199.253 2.251 10 30 AEEELO Cc1ccc2nccc([C@H]([NH3+])C#N)c2c1 259581348 573915865 /nfs/dbraw/zinc/91/58/65/573915865.db2.gz KGZBTIHLSJFSNL-LLVKDONJSA-N 1 2 197.241 2.067 10 30 AEEELO C[NH2+][C@@H](CC#N)c1ccc(F)c(F)c1 259582387 573919863 /nfs/dbraw/zinc/91/98/63/573919863.db2.gz XHMUOOHJKDMDSO-JTQLQIEISA-N 1 2 196.200 2.139 10 30 AEEELO C[NH+](C)[C@@H](C#N)CC1CCCCC1 87473825 573926309 /nfs/dbraw/zinc/92/63/09/573926309.db2.gz OSFROZSRVSWJOT-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO N#CC[NH2+]CC1CCCCCC1 223577428 573926281 /nfs/dbraw/zinc/92/62/81/573926281.db2.gz SRGLCTUPKZVAQH-UHFFFAOYSA-N 1 2 166.268 2.070 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCC[C@@H]1C 84902102 573928478 /nfs/dbraw/zinc/92/84/78/573928478.db2.gz DBCMTAOHIZRKAT-UWVGGRQHSA-N 1 2 166.268 2.068 10 30 AEEELO C[NH+](C)[C@H](C#N)CC1CCCCC1 87473824 573927426 /nfs/dbraw/zinc/92/74/26/573927426.db2.gz OSFROZSRVSWJOT-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO C[NH2+][C@H](C#N)CC1CCCCC1 87473572 573927683 /nfs/dbraw/zinc/92/76/83/573927683.db2.gz OOISKVHYHLJZDO-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@@H](C)[NH2+]C(C#N)(C1CC1)C1CC1 308470929 573931018 /nfs/dbraw/zinc/93/10/18/573931018.db2.gz JDZVQVKQUCWCLT-SECBINFHSA-N 1 2 192.306 2.457 10 30 AEEELO CC(C)CCC[C@H](C)[NH2+]CC#N 42237651 573931079 /nfs/dbraw/zinc/93/10/79/573931079.db2.gz NCJHGTUPINEQAF-JTQLQIEISA-N 1 2 168.284 2.314 10 30 AEEELO CC[C@H](C)[NH2+]C(C#N)(C1CC1)C1CC1 308470930 573931507 /nfs/dbraw/zinc/93/15/07/573931507.db2.gz JDZVQVKQUCWCLT-VIFPVBQESA-N 1 2 192.306 2.457 10 30 AEEELO CC(C)CCC[C@@H](C)[NH2+]CC#N 42237650 573931581 /nfs/dbraw/zinc/93/15/81/573931581.db2.gz NCJHGTUPINEQAF-SNVBAGLBSA-N 1 2 168.284 2.314 10 30 AEEELO C=CC[NH+](CC=C)Cc1cnoc1C 585364384 573935579 /nfs/dbraw/zinc/93/55/79/573935579.db2.gz DSQIURWDFMEIHO-UHFFFAOYSA-N 1 2 192.262 2.157 10 30 AEEELO SCCc1[nH]c(C2CCC2)c[nH+]1 259020322 573938187 /nfs/dbraw/zinc/93/81/87/573938187.db2.gz FEJOBNFLISLFFG-UHFFFAOYSA-N 1 2 182.292 2.150 10 30 AEEELO C[NH+](C)[C@@H](CC#N)c1ccc(F)cc1 259246555 573944267 /nfs/dbraw/zinc/94/42/67/573944267.db2.gz BJGAAOKXHRBRFK-NSHDSACASA-N 1 2 192.237 2.342 10 30 AEEELO CCC[N@H+](CC#N)[C@H](C)CC 45092472 573948698 /nfs/dbraw/zinc/94/86/98/573948698.db2.gz YCPIGEWAIRNMOI-SECBINFHSA-N 1 2 154.257 2.020 10 30 AEEELO CCC[N@@H+](CC#N)[C@H](C)CC 45092472 573948702 /nfs/dbraw/zinc/94/87/02/573948702.db2.gz YCPIGEWAIRNMOI-SECBINFHSA-N 1 2 154.257 2.020 10 30 AEEELO CCCC[N@@H+](CC#N)CCC 45092645 573950376 /nfs/dbraw/zinc/95/03/76/573950376.db2.gz SUHYLAWRJWRBHR-UHFFFAOYSA-N 1 2 154.257 2.022 10 30 AEEELO CCCC[N@H+](CC#N)CCC 45092645 573950381 /nfs/dbraw/zinc/95/03/81/573950381.db2.gz SUHYLAWRJWRBHR-UHFFFAOYSA-N 1 2 154.257 2.022 10 30 AEEELO CCC[N@H+](CC#N)CC1CCCC1 45092700 573952613 /nfs/dbraw/zinc/95/26/13/573952613.db2.gz NTDOSSBHISUCFM-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO CCC[N@@H+](CC#N)CC1CCCC1 45092700 573952618 /nfs/dbraw/zinc/95/26/18/573952618.db2.gz NTDOSSBHISUCFM-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO CC[C@H](CC#N)[N@H+](C)Cc1ccoc1 42448235 573953025 /nfs/dbraw/zinc/95/30/25/573953025.db2.gz JXPNMTLEEZUCDI-LLVKDONJSA-N 1 2 192.262 2.404 10 30 AEEELO CC[C@H](CC#N)[N@@H+](C)Cc1ccoc1 42448235 573953031 /nfs/dbraw/zinc/95/30/31/573953031.db2.gz JXPNMTLEEZUCDI-LLVKDONJSA-N 1 2 192.262 2.404 10 30 AEEELO C[NH2+][C@@]1(C#N)CCC[C@@H](C2CC2)C1 81642423 573956160 /nfs/dbraw/zinc/95/61/60/573956160.db2.gz XZAAKRREVXONSH-MNOVXSKESA-N 1 2 178.279 2.068 10 30 AEEELO CC[NH2+][C@]1(C#N)CCC[C@H](C2CC2)C1 81642427 573956355 /nfs/dbraw/zinc/95/63/55/573956355.db2.gz BXAQIRPHGPFWLF-NWDGAFQWSA-N 1 2 192.306 2.458 10 30 AEEELO CCCCOCC[C@@](C)(C#N)[NH2+]CC 45213493 573956535 /nfs/dbraw/zinc/95/65/35/573956535.db2.gz PJBDIVLKTRFPTG-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO CC[NH2+][C@]1(C#N)CCC[C@@H](C2CC2)C1 81642434 573956580 /nfs/dbraw/zinc/95/65/80/573956580.db2.gz BXAQIRPHGPFWLF-VXGBXAGGSA-N 1 2 192.306 2.458 10 30 AEEELO C[C@H](C#N)[N@H+](C)CCC(C)(C)C 45144595 573956763 /nfs/dbraw/zinc/95/67/63/573956763.db2.gz MCESYLLQIBUQNU-SECBINFHSA-N 1 2 168.284 2.266 10 30 AEEELO C[C@H](C#N)[N@@H+](C)CCC(C)(C)C 45144595 573956766 /nfs/dbraw/zinc/95/67/66/573956766.db2.gz MCESYLLQIBUQNU-SECBINFHSA-N 1 2 168.284 2.266 10 30 AEEELO N#C[C@@H](C1CCC1)[NH+]1CCCCC1 87585772 573956925 /nfs/dbraw/zinc/95/69/25/573956925.db2.gz NPKFHYKQGSZTFD-NSHDSACASA-N 1 2 178.279 2.165 10 30 AEEELO CC(C)[NH2+][C@](C)(C#N)CCOC(C)C 45208286 573957000 /nfs/dbraw/zinc/95/70/00/573957000.db2.gz BCDLONPWXFQURI-NSHDSACASA-N 1 2 198.310 2.082 10 30 AEEELO CCCCCC[N@H+](C)[C@@H](C)C#N 45144115 573958194 /nfs/dbraw/zinc/95/81/94/573958194.db2.gz JHASQXPRLNUMLR-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO CCCCCC[N@@H+](C)[C@@H](C)C#N 45144115 573958197 /nfs/dbraw/zinc/95/81/97/573958197.db2.gz JHASQXPRLNUMLR-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO CCC[NH2+][C@@](C)(C#N)CCSC 45220404 573960624 /nfs/dbraw/zinc/96/06/24/573960624.db2.gz GVZPNPXWVTWJPW-SECBINFHSA-N 1 2 186.324 2.021 10 30 AEEELO C=C(CC)C[N@@H+]1CCCC[C@@H]1C#N 85059116 573964862 /nfs/dbraw/zinc/96/48/62/573964862.db2.gz GYGSWXKTRHOHRZ-LLVKDONJSA-N 1 2 178.279 2.331 10 30 AEEELO C=C(CC)C[N@H+]1CCCC[C@@H]1C#N 85059116 573964867 /nfs/dbraw/zinc/96/48/67/573964867.db2.gz GYGSWXKTRHOHRZ-LLVKDONJSA-N 1 2 178.279 2.331 10 30 AEEELO CC(C)[N@@H+](C/C=C/Cl)CCC#N 42530736 573964893 /nfs/dbraw/zinc/96/48/93/573964893.db2.gz YJEWZDLOLVXPKV-HWKANZROSA-N 1 2 186.686 2.363 10 30 AEEELO CC(C)[N@H+](C/C=C/Cl)CCC#N 42530736 573964897 /nfs/dbraw/zinc/96/48/97/573964897.db2.gz YJEWZDLOLVXPKV-HWKANZROSA-N 1 2 186.686 2.363 10 30 AEEELO CSCC[C@@](C)(C#N)[NH2+]C(C)C 45220406 573965060 /nfs/dbraw/zinc/96/50/60/573965060.db2.gz GBMCBAVUHFSHOW-VIFPVBQESA-N 1 2 186.324 2.020 10 30 AEEELO CCC[NH2+][C@@](C)(C#N)CCCOCC 45326754 573966496 /nfs/dbraw/zinc/96/64/96/573966496.db2.gz AQMTXCYHFRTJTR-LLVKDONJSA-N 1 2 198.310 2.085 10 30 AEEELO C#CCC[C@@H]([NH2+]CCC)C(F)(F)F 127891963 573966895 /nfs/dbraw/zinc/96/68/95/573966895.db2.gz NOETWXNKZFVKNB-MRVPVSSYSA-N 1 2 193.212 2.330 10 30 AEEELO C#CCC[C@H]([NH2+]CCC)C(F)(F)F 127891698 573967120 /nfs/dbraw/zinc/96/71/20/573967120.db2.gz NOETWXNKZFVKNB-QMMMGPOBSA-N 1 2 193.212 2.330 10 30 AEEELO CC(C)N(CCC#N)c1cc[nH+]cc1 42530885 573967152 /nfs/dbraw/zinc/96/71/52/573967152.db2.gz TWTJGKOFLRYJLE-UHFFFAOYSA-N 1 2 189.262 2.210 10 30 AEEELO CCC[NH2+][C@@](C)(C#N)CCCCOC 45326632 573968611 /nfs/dbraw/zinc/96/86/11/573968611.db2.gz OPYUFAMKXCPSJJ-LLVKDONJSA-N 1 2 198.310 2.085 10 30 AEEELO CC[C@@H](C)OCCC[C@](C)(C#N)[NH2+]C 45330872 573970264 /nfs/dbraw/zinc/97/02/64/573970264.db2.gz SXOKKUGGEIPGBM-GHMZBOCLSA-N 1 2 198.310 2.083 10 30 AEEELO CCCCOCCC[C@](C)(C#N)[NH2+]C 45330333 573970605 /nfs/dbraw/zinc/97/06/05/573970605.db2.gz GSKMBOUXESSOQP-LLVKDONJSA-N 1 2 198.310 2.085 10 30 AEEELO CCCCOCCC[C@@](C)(C#N)[NH2+]C 45330330 573970726 /nfs/dbraw/zinc/97/07/26/573970726.db2.gz GSKMBOUXESSOQP-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO CC[C@H](C)OCCC[C@@](C)(C#N)[NH2+]C 45330869 573971034 /nfs/dbraw/zinc/97/10/34/573971034.db2.gz SXOKKUGGEIPGBM-QWRGUYRKSA-N 1 2 198.310 2.083 10 30 AEEELO CC[C@@H](C)OCCC[C@@](C)(C#N)[NH2+]C 45330866 573971040 /nfs/dbraw/zinc/97/10/40/573971040.db2.gz SXOKKUGGEIPGBM-MNOVXSKESA-N 1 2 198.310 2.083 10 30 AEEELO CCSCCC[C@@](C)(C#N)[NH2+]C 45333454 573971059 /nfs/dbraw/zinc/97/10/59/573971059.db2.gz DQYMCYLTJPOLFQ-VIFPVBQESA-N 1 2 186.324 2.021 10 30 AEEELO CCCCCC[C@H](C)OC[C@H]([NH3+])C#N 45323962 573973396 /nfs/dbraw/zinc/97/33/96/573973396.db2.gz FYOILYZFOPGBJZ-WDEREUQCSA-N 1 2 198.310 2.213 10 30 AEEELO CCCC[C@H](CC)COC[C@@H]([NH3+])C#N 45324552 573973564 /nfs/dbraw/zinc/97/35/64/573973564.db2.gz QZDKVXXOXQUXLS-QWRGUYRKSA-N 1 2 198.310 2.070 10 30 AEEELO CCCCCC[C@@H](C)OC[C@H]([NH3+])C#N 45323960 573974158 /nfs/dbraw/zinc/97/41/58/573974158.db2.gz FYOILYZFOPGBJZ-GHMZBOCLSA-N 1 2 198.310 2.213 10 30 AEEELO CCCC[C@@H](CC)COC[C@H]([NH3+])C#N 45324543 573974303 /nfs/dbraw/zinc/97/43/03/573974303.db2.gz QZDKVXXOXQUXLS-GHMZBOCLSA-N 1 2 198.310 2.070 10 30 AEEELO CSCCC[C@](C)(C#N)[NH2+]C1CC1 45366406 573974696 /nfs/dbraw/zinc/97/46/96/573974696.db2.gz JJMLSTJOXHITBT-SNVBAGLBSA-N 1 2 198.335 2.164 10 30 AEEELO C[NH2+][C@@](C)(C#N)CCCOC(C)(C)C 45324434 573975498 /nfs/dbraw/zinc/97/54/98/573975498.db2.gz SKWCQRHSSFUZGH-LLVKDONJSA-N 1 2 198.310 2.083 10 30 AEEELO CC(C)C1([C@@H](C#N)[NH2+]C2CC2)CCC1 686133382 573981614 /nfs/dbraw/zinc/98/16/14/573981614.db2.gz OZPYFAFCLRKUPJ-LLVKDONJSA-N 1 2 192.306 2.457 10 30 AEEELO CCC1(CC)CC[NH2+][C@@H](C#N)C1 238225732 573982848 /nfs/dbraw/zinc/98/28/48/573982848.db2.gz OTCWJUCNGVPVBB-SECBINFHSA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)C1([C@H](C#N)[NH2+]C2CC2)CCC1 686133384 573985836 /nfs/dbraw/zinc/98/58/36/573985836.db2.gz OZPYFAFCLRKUPJ-NSHDSACASA-N 1 2 192.306 2.457 10 30 AEEELO C[N@@H+]1CCc2ccccc2[C@H]1S 259259050 573989905 /nfs/dbraw/zinc/98/99/05/573989905.db2.gz APTLCWVETXWEQC-SNVBAGLBSA-N 1 2 179.288 2.103 10 30 AEEELO C[N@H+]1CCc2ccccc2[C@H]1S 259259050 573989911 /nfs/dbraw/zinc/98/99/11/573989911.db2.gz APTLCWVETXWEQC-SNVBAGLBSA-N 1 2 179.288 2.103 10 30 AEEELO CC[C@@H](C#N)[NH2+]C[C@@H]1CC=CCC1 45629533 573994366 /nfs/dbraw/zinc/99/43/66/573994366.db2.gz XSQGNYQFEUNKBP-MNOVXSKESA-N 1 2 178.279 2.234 10 30 AEEELO CC1=CC[C@@H](C/C(N)=[NH+]/O)C1(C)C 238237281 574001912 /nfs/dbraw/zinc/00/19/12/574001912.db2.gz GIDCTVATKNVQDH-QMMMGPOBSA-N 1 2 182.267 2.115 10 30 AEEELO CC(C)C[N@H+](CCC#N)C[C@H](C)C#N 48323239 574003361 /nfs/dbraw/zinc/00/33/61/574003361.db2.gz GSPUMKVKVUEJLP-LLVKDONJSA-N 1 2 193.294 2.018 10 30 AEEELO CC(C)C[N@@H+](CCC#N)C[C@H](C)C#N 48323239 574003366 /nfs/dbraw/zinc/00/33/66/574003366.db2.gz GSPUMKVKVUEJLP-LLVKDONJSA-N 1 2 193.294 2.018 10 30 AEEELO N#CC[C@@H]([NH3+])c1ccsc1Cl 104486607 574003453 /nfs/dbraw/zinc/00/34/53/574003453.db2.gz GBNWQUUDVBTGCM-ZCFIWIBFSA-N 1 2 186.667 2.315 10 30 AEEELO N#CC[C@H]([NH3+])c1cc2ccccc2o1 104503302 574017160 /nfs/dbraw/zinc/01/71/60/574017160.db2.gz WABOYJFXOPTDFM-VIFPVBQESA-N 1 2 186.214 2.346 10 30 AEEELO N#CC[C@@H]([NH3+])c1cc2ccccc2o1 104503298 574017376 /nfs/dbraw/zinc/01/73/76/574017376.db2.gz WABOYJFXOPTDFM-SECBINFHSA-N 1 2 186.214 2.346 10 30 AEEELO CCC1([C@H](C#N)[NH2+]C2CC2)CCC1 686133467 574023308 /nfs/dbraw/zinc/02/33/08/574023308.db2.gz OTGDVYLBUDTWFV-JTQLQIEISA-N 1 2 178.279 2.211 10 30 AEEELO CC[NH2+][C@]1(C#N)CCC(C)(C)C1 87772642 574027506 /nfs/dbraw/zinc/02/75/06/574027506.db2.gz CIKLEIDXFBSUAP-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO CCCCCC[C@H](C)[NH2+]CC#N 49202856 574026642 /nfs/dbraw/zinc/02/66/42/574026642.db2.gz GOIRUYORHGJCPB-JTQLQIEISA-N 1 2 168.284 2.458 10 30 AEEELO CCCCCC[C@@H](C)[NH2+]CC#N 49202852 574026829 /nfs/dbraw/zinc/02/68/29/574026829.db2.gz GOIRUYORHGJCPB-SNVBAGLBSA-N 1 2 168.284 2.458 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCC(C)(C)C1 87772643 574026945 /nfs/dbraw/zinc/02/69/45/574026945.db2.gz CIKLEIDXFBSUAP-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CCC(C)(C)C1 87772647 574026951 /nfs/dbraw/zinc/02/69/51/574026951.db2.gz TZBKIVUIKKTGLY-NSHDSACASA-N 1 2 180.295 2.457 10 30 AEEELO CC1(C)CC[C@@](C#N)([NH2+]CC2CC2)C1 87772682 574027385 /nfs/dbraw/zinc/02/73/85/574027385.db2.gz SYADDWKSNMLKSJ-GFCCVEGCSA-N 1 2 192.306 2.458 10 30 AEEELO CC1(C)CC[C@@](C#N)([NH2+]C2CC2)C1 87772648 574028530 /nfs/dbraw/zinc/02/85/30/574028530.db2.gz URJFDACBOIWCAA-LLVKDONJSA-N 1 2 178.279 2.211 10 30 AEEELO CC[C@H](C#N)[C@H](c1cc[nH]c1)[NH+](C)C 259281863 574028864 /nfs/dbraw/zinc/02/88/64/574028864.db2.gz VBLBYSXUVWDELB-MWLCHTKSSA-N 1 2 191.278 2.167 10 30 AEEELO CC[C@@H](C#N)[C@H](c1cc[nH]c1)[NH+](C)C 259281858 574030089 /nfs/dbraw/zinc/03/00/89/574030089.db2.gz VBLBYSXUVWDELB-GXSJLCMTSA-N 1 2 191.278 2.167 10 30 AEEELO C=CC1CC[NH+](C(C)(C)C#N)CC1 306958606 574035310 /nfs/dbraw/zinc/03/53/10/574035310.db2.gz VZAUZNPBCGLLAS-UHFFFAOYSA-N 1 2 178.279 2.187 10 30 AEEELO CCCC1CCC([NH2+]CC#N)CC1 49545475 574040665 /nfs/dbraw/zinc/04/06/65/574040665.db2.gz XZTAEQMJMOIXBF-UHFFFAOYSA-N 1 2 180.295 2.458 10 30 AEEELO CC(C)C(C[N@H+](C)CC#N)C(C)C 388681360 574042922 /nfs/dbraw/zinc/04/29/22/574042922.db2.gz AFOMSBVMOLASIZ-UHFFFAOYSA-N 1 2 182.311 2.370 10 30 AEEELO CC(C)C(C[N@@H+](C)CC#N)C(C)C 388681360 574042925 /nfs/dbraw/zinc/04/29/25/574042925.db2.gz AFOMSBVMOLASIZ-UHFFFAOYSA-N 1 2 182.311 2.370 10 30 AEEELO C=C(C)C[N@@H+](C)Cc1nccs1 673755299 486777614 /nfs/dbraw/zinc/77/76/14/486777614.db2.gz DWCGPBWGDXTDBB-UHFFFAOYSA-N 1 2 182.292 2.151 10 30 AEEELO C=C(C)C[N@H+](C)Cc1nccs1 673755299 486777620 /nfs/dbraw/zinc/77/76/20/486777620.db2.gz DWCGPBWGDXTDBB-UHFFFAOYSA-N 1 2 182.292 2.151 10 30 AEEELO C=CC[NH+](CC=C)Cc1cc(C)on1 674709159 486809536 /nfs/dbraw/zinc/80/95/36/486809536.db2.gz DPFZUENNRUVSPV-UHFFFAOYSA-N 1 2 192.262 2.157 10 30 AEEELO C=C(C)C[N@@H+]1CCC[C@H]1C(F)F 677737241 486896899 /nfs/dbraw/zinc/89/68/99/486896899.db2.gz PDHKTIKHQDBSNR-QMMMGPOBSA-N 1 2 175.222 2.292 10 30 AEEELO C=C(C)C[N@H+]1CCC[C@H]1C(F)F 677737241 486896904 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CC(C)[C@@H]1CCC[N@@H+]([C@H](C)C#N)C1 306278400 133426820 /nfs/dbraw/zinc/42/68/20/133426820.db2.gz GPZBXZMKSVVBEB-GHMZBOCLSA-N 1 2 180.295 2.266 10 30 AEEELO CC(C)[C@@H]1CCC[N@H+]([C@H](C)C#N)C1 306278400 133426821 /nfs/dbraw/zinc/42/68/21/133426821.db2.gz GPZBXZMKSVVBEB-GHMZBOCLSA-N 1 2 180.295 2.266 10 30 AEEELO Cc1cc(C)c([C@@H]([NH3+])C#N)c(C)c1 22164460 343079788 /nfs/dbraw/zinc/07/97/88/343079788.db2.gz MULNMIVVKBVHAT-JTQLQIEISA-N 1 2 174.247 2.135 10 30 AEEELO C[NH+](C)c1ccc(NCCC#N)cc1 32026750 343097144 /nfs/dbraw/zinc/09/71/44/343097144.db2.gz IPDQZYZTVUGLOE-UHFFFAOYSA-N 1 2 189.262 2.078 10 30 AEEELO CC(C)[N@H+]1CCCC(C)(C)[C@@H]1C#N 34278004 343115339 /nfs/dbraw/zinc/11/53/39/343115339.db2.gz IJBPPYQOEMPQIE-JTQLQIEISA-N 1 2 180.295 2.409 10 30 AEEELO CCC[NH2+][C@@]1(C#N)CCCC[C@@H]1C 34939515 343126242 /nfs/dbraw/zinc/12/62/42/343126242.db2.gz MTTWEBFJIQXLLX-WDEREUQCSA-N 1 2 180.295 2.458 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CCCC[C@H]1C 36924713 343154568 /nfs/dbraw/zinc/15/45/68/343154568.db2.gz PQCDCIOVRTXIDZ-MNOVXSKESA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@](C)(C#N)[NH2+]C1CCCC1 37968521 343182989 /nfs/dbraw/zinc/18/29/89/343182989.db2.gz NQDWXVXASJVVFJ-SNVBAGLBSA-N 1 2 166.268 2.211 10 30 AEEELO N#C[C@H]([NH3+])CC1=Cc2ccccc2CC1 38951034 343192660 /nfs/dbraw/zinc/19/26/60/343192660.db2.gz MCCSHBZLJPBOID-CYBMUJFWSA-N 1 2 198.269 2.257 10 30 AEEELO CCC1CC[NH+]([C@@H](C)C#N)CC1 43522085 343254204 /nfs/dbraw/zinc/25/42/04/343254204.db2.gz HKPSLKVRZUTSHR-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO C[NH+](C)[C@@](C)(C#N)C1CCCC1 54082290 343318006 /nfs/dbraw/zinc/31/80/06/343318006.db2.gz XJARKXKNBFONII-JTQLQIEISA-N 1 2 166.268 2.020 10 30 AEEELO C[NH+](C)[C@](C)(C#N)C1CCCC1 54082288 343318024 /nfs/dbraw/zinc/31/80/24/343318024.db2.gz XJARKXKNBFONII-SNVBAGLBSA-N 1 2 166.268 2.020 10 30 AEEELO CC(C)[NH2+][C@](C)(C#N)C1CCCC1 54081677 343318036 /nfs/dbraw/zinc/31/80/36/343318036.db2.gz YCSSRKUWQRZIPK-LLVKDONJSA-N 1 2 180.295 2.457 10 30 AEEELO 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/nfs/dbraw/zinc/51/62/06/343516206.db2.gz JZXRPGCABDVRHP-GXSJLCMTSA-N 1 2 178.279 2.068 10 30 AEEELO C[C@@H]1CC[C@](C#N)([NH2+]CC2CC2)C1 70644700 343516234 /nfs/dbraw/zinc/51/62/34/343516234.db2.gz JZXRPGCABDVRHP-KOLCDFICSA-N 1 2 178.279 2.068 10 30 AEEELO C[C@H]1CC[C@](C#N)([NH2+]CC2CC2)C1 70644701 343516254 /nfs/dbraw/zinc/51/62/54/343516254.db2.gz JZXRPGCABDVRHP-ONGXEEELSA-N 1 2 178.279 2.068 10 30 AEEELO C#CCCn1c(C)[nH+]c2ccccc21 7466337 166017077 /nfs/dbraw/zinc/01/70/77/166017077.db2.gz XRPWSZKHXVIPQL-UHFFFAOYSA-N 1 2 184.242 2.368 10 30 AEEELO C#CCn1c(CC)[nH+]c2ccccc21 39908080 166035267 /nfs/dbraw/zinc/03/52/67/166035267.db2.gz OHSFJQZJMPIZIP-UHFFFAOYSA-N 1 2 184.242 2.232 10 30 AEEELO C(Nc1ccccc1)=[NH+]c1cncnc1 89224285 166046961 /nfs/dbraw/zinc/04/69/61/166046961.db2.gz AYYRVZOBPHCAOI-UHFFFAOYSA-N 1 2 198.229 2.249 10 30 AEEELO C/C(=[NH+]\C(C)C)[C@]1(C)OC1(C)C 104836356 166052997 /nfs/dbraw/zinc/05/29/97/166052997.db2.gz CTXNVQNITDVZJT-NGPGYTDTSA-N 1 2 169.268 2.423 10 30 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137.226 2.148 10 30 AEEELO C=C1CCc2c(C)c[nH+]cc21 38522674 166147324 /nfs/dbraw/zinc/14/73/24/166147324.db2.gz MCILGCYNTDZBGC-UHFFFAOYSA-N 1 2 145.205 2.349 10 30 AEEELO C=CC/[NH+]=C(/C)c1cccn1C 39081698 166162476 /nfs/dbraw/zinc/16/24/76/166162476.db2.gz LNARNAARRBHPKZ-LUAWRHEFSA-N 1 2 162.236 2.020 10 30 AEEELO C=CCCCOCCCc1c[nH]c[nH+]1 13560970 166167594 /nfs/dbraw/zinc/16/75/94/166167594.db2.gz WYFOLLZMRULRTG-UHFFFAOYSA-N 1 2 194.278 2.325 10 30 AEEELO C=CCCCOCCCc1c[nH+]c[nH]1 13560970 166167597 /nfs/dbraw/zinc/16/75/97/166167597.db2.gz WYFOLLZMRULRTG-UHFFFAOYSA-N 1 2 194.278 2.325 10 30 AEEELO C=CC[NH2+][C@@](C#N)(CC)C(C)C 51959842 166190934 /nfs/dbraw/zinc/19/09/34/166190934.db2.gz PXFUWWIIZXXWPM-SNVBAGLBSA-N 1 2 166.268 2.090 10 30 AEEELO C=CCNc1ccc([NH+](C)C)cc1 58479050 166191757 /nfs/dbraw/zinc/19/17/57/166191757.db2.gz OSLOGGCJLDGJBA-UHFFFAOYSA-N 1 2 176.263 2.351 10 30 AEEELO C=CC[NH2+]c1ccc(N(C)C)cc1 58479050 166191761 /nfs/dbraw/zinc/19/17/61/166191761.db2.gz OSLOGGCJLDGJBA-UHFFFAOYSA-N 1 2 176.263 2.351 10 30 AEEELO C=CC[NH2+]c1ccc(N)cc1C 52923507 166192545 /nfs/dbraw/zinc/19/25/45/166192545.db2.gz GDKWWNNZYHCQQU-UHFFFAOYSA-N 1 2 162.236 2.175 10 30 AEEELO C=CCNc1ccc([NH3+])cc1C 52923507 166192547 /nfs/dbraw/zinc/19/25/47/166192547.db2.gz GDKWWNNZYHCQQU-UHFFFAOYSA-N 1 2 162.236 2.175 10 30 AEEELO C=CC[NH2+]c1ccc(OC)cc1OC 41571928 166192647 /nfs/dbraw/zinc/19/26/47/166192647.db2.gz DQKCQQUHFRXDDD-UHFFFAOYSA-N 1 2 193.246 2.302 10 30 AEEELO C=CC[NH2+][C@](C#N)(CC)C(C)C 51959844 166192726 /nfs/dbraw/zinc/19/27/26/166192726.db2.gz PXFUWWIIZXXWPM-JTQLQIEISA-N 1 2 166.268 2.090 10 30 AEEELO C=CC[NH2+]c1ccc(N)c(C)c1 52923532 166192902 /nfs/dbraw/zinc/19/29/02/166192902.db2.gz DUJGKGBOIWSQPN-UHFFFAOYSA-N 1 2 162.236 2.175 10 30 AEEELO C=CCNc1ccc2[nH+]cccc2c1N 52923585 166194934 /nfs/dbraw/zinc/19/49/34/166194934.db2.gz WPGQNWASIPVXSB-UHFFFAOYSA-N 1 2 199.257 2.415 10 30 AEEELO C=CCNc1ccc2cc(N)ccc2[nH+]1 52923548 166195013 /nfs/dbraw/zinc/19/50/13/166195013.db2.gz OHZSQOJJEVWSHW-UHFFFAOYSA-N 1 2 199.257 2.415 10 30 AEEELO C=CC[C@@H](C)Nc1cccc[nH+]1 5370781 166198421 /nfs/dbraw/zinc/19/84/21/166198421.db2.gz VMGRNLWIKFTKHI-SECBINFHSA-N 1 2 162.236 2.458 10 30 AEEELO C=CC[C@H](C)Nc1cccc[nH+]1 5368211 166202160 /nfs/dbraw/zinc/20/21/60/166202160.db2.gz VMGRNLWIKFTKHI-VIFPVBQESA-N 1 2 162.236 2.458 10 30 AEEELO C=CCn1c(NC)[nH+]c2ccccc21 75416102 166208462 /nfs/dbraw/zinc/20/84/62/166208462.db2.gz ODTKVFDJJMKGOI-UHFFFAOYSA-N 1 2 187.246 2.264 10 30 AEEELO C=CCn1c(C)[nH+]c2c(N)cccc21 36282302 166208539 /nfs/dbraw/zinc/20/85/39/166208539.db2.gz JNGAHTQGSISVQJ-UHFFFAOYSA-N 1 2 187.246 2.113 10 30 AEEELO C=CCn1cc[nH+]c1-c1ccc(N)cc1 52924009 166210255 /nfs/dbraw/zinc/21/02/55/166210255.db2.gz MFILSKDMASLLSU-UHFFFAOYSA-N 1 2 199.257 2.318 10 30 AEEELO C=CCn1cc[nH+]c1-c1cccc(N)c1 52924007 166210582 /nfs/dbraw/zinc/21/05/82/166210582.db2.gz XDNVPMVTVNWOKP-UHFFFAOYSA-N 1 2 199.257 2.318 10 30 AEEELO C=C[C@@H](C)Sc1ccc(N)[nH+]c1 52142529 166213284 /nfs/dbraw/zinc/21/32/84/166213284.db2.gz IJHBRPGBVGVJRV-SSDOTTSWSA-N 1 2 180.276 2.330 10 30 AEEELO C=C[C@@H]1Nc2ccc[nH+]c2N[C@@H]1C=C 196449485 166215607 /nfs/dbraw/zinc/21/56/07/166215607.db2.gz YSKUKTUHBISZNF-DTWKUNHWSA-N 1 2 187.246 2.028 10 30 AEEELO C=C[C@@H]1Nc2ccc[nH+]c2N[C@H]1C=C 196449467 166216207 /nfs/dbraw/zinc/21/62/07/166216207.db2.gz YSKUKTUHBISZNF-IUCAKERBSA-N 1 2 187.246 2.028 10 30 AEEELO C=C[C@@H]1Nc2[nH+]cccc2N[C@@H]1C=C 196449460 166216467 /nfs/dbraw/zinc/21/64/67/166216467.db2.gz YSKUKTUHBISZNF-BDAKNGLRSA-N 1 2 187.246 2.028 10 30 AEEELO C=C[C@H](C)Sc1ccc(N)[nH+]c1 52142527 166217278 /nfs/dbraw/zinc/21/72/78/166217278.db2.gz IJHBRPGBVGVJRV-ZETCQYMHSA-N 1 2 180.276 2.330 10 30 AEEELO C=C[C@H]1Nc2ccc[nH+]c2N[C@@H]1C=C 39115274 166220831 /nfs/dbraw/zinc/22/08/31/166220831.db2.gz YSKUKTUHBISZNF-RKDXNWHRSA-N 1 2 187.246 2.028 10 30 AEEELO C=[NH+]/C(=C\C=C/C)[C@@H](N)C(F)(F)F 95930083 166226281 /nfs/dbraw/zinc/22/62/81/166226281.db2.gz SPRYUCXRBPDZQM-XYXUCSIASA-N 1 2 192.184 2.037 10 30 AEEELO C=[NH+]C(C)(C)c1ccccn1 39051158 166226331 /nfs/dbraw/zinc/22/63/31/166226331.db2.gz TUMSQXJVLLVPPQ-UHFFFAOYSA-N 1 2 148.209 2.017 10 30 AEEELO C=[NH+]/C(=C\C=C/C)[C@H](N)C(F)(F)F 95930082 166226473 /nfs/dbraw/zinc/22/64/73/166226473.db2.gz SPRYUCXRBPDZQM-GYKOWJNVSA-N 1 2 192.184 2.037 10 30 AEEELO CC(C)(C)C(Nc1ccccc1)=[NH+]N 42038340 166343875 /nfs/dbraw/zinc/34/38/75/166343875.db2.gz ZSOYARNWAWRPSV-UHFFFAOYSA-N 1 2 191.278 2.417 10 30 AEEELO CC(C)(C)/[NH+]=C/c1cccnc1 5283865 166343943 /nfs/dbraw/zinc/34/39/43/166343943.db2.gz IUSWHUBYVSZTIS-XYOKQWHBSA-N 1 2 162.236 2.299 10 30 AEEELO CC(C)(C)CC(C)(C)[NH2+]CC#N 31938090 166347384 /nfs/dbraw/zinc/34/73/84/166347384.db2.gz DYOAJAJZOBDWKY-UHFFFAOYSA-N 1 2 168.284 2.314 10 30 AEEELO CC(C)(C)C[C@@H](C#N)[NH2+]C1CC1 61840106 166355981 /nfs/dbraw/zinc/35/59/81/166355981.db2.gz NNUJCAPFAZKDSW-VIFPVBQESA-N 1 2 166.268 2.067 10 30 AEEELO CC(C)(C)C[C@H](C#N)[NH2+]C1CC1 61840107 166357578 /nfs/dbraw/zinc/35/75/78/166357578.db2.gz NNUJCAPFAZKDSW-SECBINFHSA-N 1 2 166.268 2.067 10 30 AEEELO CC(C)(C)[NH2+]C1(C#N)CCCC1 20177875 166362374 /nfs/dbraw/zinc/36/23/74/166362374.db2.gz DEEPBKUSOZKDOG-UHFFFAOYSA-N 1 2 166.268 2.211 10 30 AEEELO CC(C)(C)[C@H](C#N)[NH+]1CCCCC1 41051939 166378220 /nfs/dbraw/zinc/37/82/20/166378220.db2.gz HXSRKZWPZGQQFY-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO CC(C)(C)[C@H](C#N)[NH2+]C1CCCC1 41051755 166378791 /nfs/dbraw/zinc/37/87/91/166378791.db2.gz UNKFDEWBAXBSDL-JTQLQIEISA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)(C)[C@H](C#N)[NH+]1CCCC1 39651283 166379556 /nfs/dbraw/zinc/37/95/56/166379556.db2.gz QNRRZRJZLKEHER-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO CC(C)=CC[N@H+](CCC#N)C1CC1 42548961 166415426 /nfs/dbraw/zinc/41/54/26/166415426.db2.gz ZUDQHFWHHVEMIS-UHFFFAOYSA-N 1 2 178.279 2.331 10 30 AEEELO CC(C)=CC[N@@H+](CCC#N)C1CC1 42548961 166415428 /nfs/dbraw/zinc/41/54/28/166415428.db2.gz ZUDQHFWHHVEMIS-UHFFFAOYSA-N 1 2 178.279 2.331 10 30 AEEELO CC(C)C[NH2+][C@@H](C#N)C(C)(C)C 41051684 166471193 /nfs/dbraw/zinc/47/11/93/166471193.db2.gz ZOZCWFNSIACSPU-VIFPVBQESA-N 1 2 168.284 2.170 10 30 AEEELO CC(C)C[NH2+][C@@](C)(C#N)C(C)C 37939104 166474996 /nfs/dbraw/zinc/47/49/96/166474996.db2.gz PJKYVBOEIFWOJP-JTQLQIEISA-N 1 2 168.284 2.170 10 30 AEEELO CC(C)C[C@H](C)[N@H+](C)[C@@H](C)C#N 43522332 166492356 /nfs/dbraw/zinc/49/23/56/166492356.db2.gz CRGAZHVILNQLJU-UWVGGRQHSA-N 1 2 168.284 2.265 10 30 AEEELO CC(C)C[C@H](C)[N@@H+](C)[C@@H](C)C#N 43522332 166492357 /nfs/dbraw/zinc/49/23/57/166492357.db2.gz CRGAZHVILNQLJU-UWVGGRQHSA-N 1 2 168.284 2.265 10 30 AEEELO CC(C)[NH2+][C@@](C)(C#N)C1CCCC1 54081675 166548772 /nfs/dbraw/zinc/54/87/72/166548772.db2.gz YCSSRKUWQRZIPK-NSHDSACASA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)[NH2+][C@@](C)(C#N)CCOC(C)C 45208287 166549091 /nfs/dbraw/zinc/54/90/91/166549091.db2.gz BCDLONPWXFQURI-LLVKDONJSA-N 1 2 198.310 2.082 10 30 AEEELO CC(C)[C@H](C#N)[NH2+]C1CCCC1 41049506 166598876 /nfs/dbraw/zinc/59/88/76/166598876.db2.gz ULKYYMRWDOGWFH-JTQLQIEISA-N 1 2 166.268 2.067 10 30 AEEELO CC(C)n1cc[nH+]c1[C@@H](C)S 95088200 166650979 /nfs/dbraw/zinc/65/09/79/166650979.db2.gz PHOUEZBUSVOXFH-SSDOTTSWSA-N 1 2 170.281 2.455 10 30 AEEELO CCC(CC)[C@H](C#N)[NH2+]C(C)C 41049688 166799508 /nfs/dbraw/zinc/79/95/08/166799508.db2.gz PGABVWANYSZOSB-JTQLQIEISA-N 1 2 168.284 2.313 10 30 AEEELO CCCCCCC/C(N)=[NH+]/O 2547308 166849590 /nfs/dbraw/zinc/84/95/90/166849590.db2.gz JFADPFVOUUHJPK-UHFFFAOYSA-N 1 2 158.245 2.093 10 30 AEEELO CCCCC[C@H](C)[NH2+][C@@H](C)C#N 43515381 166874382 /nfs/dbraw/zinc/87/43/82/166874382.db2.gz JLENNJBEOCWEDP-UWVGGRQHSA-N 1 2 168.284 2.457 10 30 AEEELO CCCC[C@@H](C#N)[NH+](CC)CC 41053496 166912111 /nfs/dbraw/zinc/91/21/11/166912111.db2.gz CFARCVWSLVRDAB-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO CCCC[C@@H](C#N)[NH2+]C(C)C 41053208 166912453 /nfs/dbraw/zinc/91/24/53/166912453.db2.gz QCICSVLSIAZRPS-VIFPVBQESA-N 1 2 154.257 2.067 10 30 AEEELO CCC[N@H+](CC)[C@H](C#N)CC 43556242 166952048 /nfs/dbraw/zinc/95/20/48/166952048.db2.gz GRIRINCPIQVGKU-VIFPVBQESA-N 1 2 154.257 2.020 10 30 AEEELO CCC[N@@H+](CC)[C@H](C#N)CC 43556242 166952050 /nfs/dbraw/zinc/95/20/50/166952050.db2.gz GRIRINCPIQVGKU-VIFPVBQESA-N 1 2 154.257 2.020 10 30 AEEELO CCC[NH2+][C@@](C)(C#N)CCC 34939500 166998328 /nfs/dbraw/zinc/99/83/28/166998328.db2.gz QKGKAEPPPGGVNW-SECBINFHSA-N 1 2 154.257 2.068 10 30 AEEELO CCC[NH2+][C@](C)(C#N)CCCOCC 45326752 167002019 /nfs/dbraw/zinc/00/20/19/167002019.db2.gz AQMTXCYHFRTJTR-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO CCC[NH2+][C@](C)(C#N)CCCCOC 45326630 167002119 /nfs/dbraw/zinc/00/21/19/167002119.db2.gz OPYUFAMKXCPSJJ-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO CCC[NH2+][C@](C)(C#N)CCC 34939499 167002251 /nfs/dbraw/zinc/00/22/51/167002251.db2.gz QKGKAEPPPGGVNW-VIFPVBQESA-N 1 2 154.257 2.068 10 30 AEEELO CCC[NH2+][C@](C)(C#N)C1CCCC1 54081673 167003264 /nfs/dbraw/zinc/00/32/64/167003264.db2.gz UUJCFOVXDYBYFE-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO CCC[NH2+][C@](C)(C#N)CC(C)C 34939505 167003518 /nfs/dbraw/zinc/00/35/18/167003518.db2.gz WEIAKXISMOYSDN-JTQLQIEISA-N 1 2 168.284 2.314 10 30 AEEELO CCC[NH2+][C@](C)(C#N)CCSC 45220401 167003719 /nfs/dbraw/zinc/00/37/19/167003719.db2.gz GVZPNPXWVTWJPW-VIFPVBQESA-N 1 2 186.324 2.021 10 30 AEEELO CCC[NH2+][C@](C)(C#N)CCOC(C)C 45208284 167004140 /nfs/dbraw/zinc/00/41/40/167004140.db2.gz DBXXOFCEARIZGE-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCC[C@H](C)C1 34939510 167004757 /nfs/dbraw/zinc/00/47/57/167004757.db2.gz FBOFMBLLFPQLNW-WDEREUQCSA-N 1 2 180.295 2.458 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCCC[C@H]1C 34939516 167005232 /nfs/dbraw/zinc/00/52/32/167005232.db2.gz MTTWEBFJIQXLLX-MNOVXSKESA-N 1 2 180.295 2.458 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCCC[C@@H]1C 34939514 167006480 /nfs/dbraw/zinc/00/64/80/167006480.db2.gz MTTWEBFJIQXLLX-QWRGUYRKSA-N 1 2 180.295 2.458 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCC[C@@H](C)C1 34939512 167006542 /nfs/dbraw/zinc/00/65/42/167006542.db2.gz FBOFMBLLFPQLNW-GHMZBOCLSA-N 1 2 180.295 2.458 10 30 AEEELO CCCOCCCC[C@](C)(C#N)[NH2+]C 45330172 167013210 /nfs/dbraw/zinc/01/32/10/167013210.db2.gz CCVIJZJQACYKHD-LLVKDONJSA-N 1 2 198.310 2.085 10 30 AEEELO CCCOCCCC[C@@](C)(C#N)[NH2+]C 45330169 167013552 /nfs/dbraw/zinc/01/35/52/167013552.db2.gz CCVIJZJQACYKHD-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO CCCOCCC[C@@](C)(C#N)[NH2+]CC 45330242 167013834 /nfs/dbraw/zinc/01/38/34/167013834.db2.gz YTTZJQDVCISQMX-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO CCCOCCC[C@](C)(C#N)[NH2+]CC 45330244 167013966 /nfs/dbraw/zinc/01/39/66/167013966.db2.gz YTTZJQDVCISQMX-LLVKDONJSA-N 1 2 198.310 2.085 10 30 AEEELO CCCOCC[C@](C)(C#N)[NH2+]C(C)C 45213407 167013990 /nfs/dbraw/zinc/01/39/90/167013990.db2.gz XSEOQTAXMGUEFR-LLVKDONJSA-N 1 2 198.310 2.083 10 30 AEEELO CCCOCC[C@@](C)(C#N)[NH2+]C(C)C 45213404 167015024 /nfs/dbraw/zinc/01/50/24/167015024.db2.gz XSEOQTAXMGUEFR-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO CCCSCCCC/C(N)=[NH+]\O 49580564 167024541 /nfs/dbraw/zinc/02/45/41/167024541.db2.gz ZAJKKCPPZKZMLD-UHFFFAOYSA-N 1 2 190.312 2.046 10 30 AEEELO CCCSCC[C@@](C)(C#N)[NH2+]C 45217167 167024817 /nfs/dbraw/zinc/02/48/17/167024817.db2.gz LONJIYDKUZVIRO-VIFPVBQESA-N 1 2 186.324 2.021 10 30 AEEELO CCCSCC[C@](C)(C#N)[NH2+]C 45217169 167024890 /nfs/dbraw/zinc/02/48/90/167024890.db2.gz LONJIYDKUZVIRO-SECBINFHSA-N 1 2 186.324 2.021 10 30 AEEELO CCC[C@@H](C#N)[NH2+]C1CCCC1 37968510 167025909 /nfs/dbraw/zinc/02/59/09/167025909.db2.gz KNKCXTRCSYNOBJ-JTQLQIEISA-N 1 2 166.268 2.211 10 30 AEEELO CCC[C@@H](C#N)[NH+]1CCCCC1 37355667 167026204 /nfs/dbraw/zinc/02/62/04/167026204.db2.gz GLDXLIICWBJXIG-JTQLQIEISA-N 1 2 166.268 2.165 10 30 AEEELO CCC[C@@H](C)C[N@H+](C)[C@@H](C)C#N 51320479 167028956 /nfs/dbraw/zinc/02/89/56/167028956.db2.gz QFSZAVADOQBDAO-ZJUUUORDSA-N 1 2 168.284 2.266 10 30 AEEELO CCC[C@@H](C)C[N@@H+](C)[C@@H](C)C#N 51320479 167028959 /nfs/dbraw/zinc/02/89/59/167028959.db2.gz QFSZAVADOQBDAO-ZJUUUORDSA-N 1 2 168.284 2.266 10 30 AEEELO CCC[C@@H](C)C[N@H+](CC)CC#N 51320472 167030471 /nfs/dbraw/zinc/03/04/71/167030471.db2.gz GJHGMGWIWUNDKL-SNVBAGLBSA-N 1 2 168.284 2.268 10 30 AEEELO CCC[C@@H](C)C[N@@H+](CC)CC#N 51320472 167030472 /nfs/dbraw/zinc/03/04/72/167030472.db2.gz GJHGMGWIWUNDKL-SNVBAGLBSA-N 1 2 168.284 2.268 10 30 AEEELO CCC[C@@H](C)[N@H+](C)[C@@H](C)C#N 43521974 167033438 /nfs/dbraw/zinc/03/34/38/167033438.db2.gz RTEOOFVZTXVCHP-BDAKNGLRSA-N 1 2 154.257 2.019 10 30 AEEELO CCC[C@@H](C)[N@@H+](C)[C@@H](C)C#N 43521974 167033440 /nfs/dbraw/zinc/03/34/40/167033440.db2.gz RTEOOFVZTXVCHP-BDAKNGLRSA-N 1 2 154.257 2.019 10 30 AEEELO CCC[C@@H](C)[C@@H](C#N)[NH2+]CC1CC1 49953594 167035381 /nfs/dbraw/zinc/03/53/81/167035381.db2.gz AEYBKTJGWIQSNF-MWLCHTKSSA-N 1 2 180.295 2.314 10 30 AEEELO CCC[C@@H](C)[C@@H](C#N)[NH2+]C1CC1 49953378 167036015 /nfs/dbraw/zinc/03/60/15/167036015.db2.gz WLXZJNUOBYMQEK-PSASIEDQSA-N 1 2 166.268 2.067 10 30 AEEELO CCC[C@@H](C)[NH2+][C@H](C#N)CC 43539106 167036340 /nfs/dbraw/zinc/03/63/40/167036340.db2.gz RGLDZAYUQDNGIH-BDAKNGLRSA-N 1 2 154.257 2.067 10 30 AEEELO CCC[C@@H](C)[NH2+][C@@H](C#N)CC 43539108 167036780 /nfs/dbraw/zinc/03/67/80/167036780.db2.gz RGLDZAYUQDNGIH-RKDXNWHRSA-N 1 2 154.257 2.067 10 30 AEEELO CCC[C@@H](C)[C@@H](C#N)[NH2+]C(C)C 49953374 167037265 /nfs/dbraw/zinc/03/72/65/167037265.db2.gz FXYIFAPUMQFDHL-NXEZZACHSA-N 1 2 168.284 2.313 10 30 AEEELO CCC[C@@H](C)[C@H](C#N)[NH2+]CC1CC1 49953596 167037659 /nfs/dbraw/zinc/03/76/59/167037659.db2.gz AEYBKTJGWIQSNF-KOLCDFICSA-N 1 2 180.295 2.314 10 30 AEEELO CCC[C@@H](C)[C@H](C#N)[NH2+]C(C)C 49953376 167039803 /nfs/dbraw/zinc/03/98/03/167039803.db2.gz FXYIFAPUMQFDHL-ZJUUUORDSA-N 1 2 168.284 2.313 10 30 AEEELO CCC[C@@H](C)[C@H](C#N)[NH2+]C1CC1 49953380 167039937 /nfs/dbraw/zinc/03/99/37/167039937.db2.gz WLXZJNUOBYMQEK-SCZZXKLOSA-N 1 2 166.268 2.067 10 30 AEEELO CCC[C@@H](CC)[NH2+][C@H](C#N)CC 50403498 167040774 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/nfs/dbraw/zinc/07/68/87/167076887.db2.gz BSFUNOWDSXBYDP-IUCAKERBSA-N 1 2 154.257 2.067 10 30 AEEELO CCC[C@H]1CCCC[N@@H+]1CC#N 213415386 167088412 /nfs/dbraw/zinc/08/84/12/167088412.db2.gz GHKQTDFZHABNRX-JTQLQIEISA-N 1 2 166.268 2.165 10 30 AEEELO CCC[C@H]1CCCC[N@H+]1CC#N 213415386 167088413 /nfs/dbraw/zinc/08/84/13/167088413.db2.gz GHKQTDFZHABNRX-JTQLQIEISA-N 1 2 166.268 2.165 10 30 AEEELO CCC[C@](C)(C#N)[NH2+]C(C)C 36924636 167090318 /nfs/dbraw/zinc/09/03/18/167090318.db2.gz PXBUWYNCFLTFTE-SECBINFHSA-N 1 2 154.257 2.067 10 30 AEEELO CCC[NH2+][C@](C)(C#N)CCOCCC 45213397 167002945 /nfs/dbraw/zinc/00/29/45/167002945.db2.gz QOXFTZWXSKTZKJ-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO CC[N@H+](CC#N)CC1CCCC1 45061724 167154232 /nfs/dbraw/zinc/15/42/32/167154232.db2.gz FXCYIEPVSVWCHN-UHFFFAOYSA-N 1 2 166.268 2.022 10 30 AEEELO CC[N@@H+](CC#N)CC1CCCC1 45061724 167154234 /nfs/dbraw/zinc/15/42/34/167154234.db2.gz FXCYIEPVSVWCHN-UHFFFAOYSA-N 1 2 166.268 2.022 10 30 AEEELO CC[NH+](CC)C1(C#N)CCSCC1 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WAICXLHESHNIGM-PWSUYJOCSA-N 1 2 188.274 2.292 10 30 AEEELO CC[NH2+][C@@H](C#N)C1CCCCC1 26515674 167282036 /nfs/dbraw/zinc/28/20/36/167282036.db2.gz IYRFSQWENMKMRH-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@@H](C#N)[C@@H](C)c1ccccc1 41046384 167282472 /nfs/dbraw/zinc/28/24/72/167282472.db2.gz WAICXLHESHNIGM-JQWIXIFHSA-N 1 2 188.274 2.292 10 30 AEEELO CC[NH2+][C@@](C)(C#N)CCO[C@H](C)CC 45214054 167293134 /nfs/dbraw/zinc/29/31/34/167293134.db2.gz LGMBKGWJLZSESI-GHMZBOCLSA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@@](C)(C#N)CCOC(C)(C)C 45207689 167293389 /nfs/dbraw/zinc/29/33/89/167293389.db2.gz YTXLCKFJHVJSHX-LLVKDONJSA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCCC[C@H]1C 34939492 167293474 /nfs/dbraw/zinc/29/34/74/167293474.db2.gz ZGCXHIWSKQZBAI-NXEZZACHSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@@](C)(C#N)C1CCCC1 54081668 167293803 /nfs/dbraw/zinc/29/38/03/167293803.db2.gz NKMOWQMZSHVDBJ-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@@](C)(C#N)CCO[C@@H](C)CC 45214057 167293869 /nfs/dbraw/zinc/29/38/69/167293869.db2.gz LGMBKGWJLZSESI-WDEREUQCSA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@H](C#N)C1CCCCC1 26515676 167293893 /nfs/dbraw/zinc/29/38/93/167293893.db2.gz IYRFSQWENMKMRH-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@@](C)(C#N)CCCCOCC 45326700 167293949 /nfs/dbraw/zinc/29/39/49/167293949.db2.gz RSOCWBAGFZDYOD-LLVKDONJSA-N 1 2 198.310 2.085 10 30 AEEELO CC[NH2+][C@H](C#N)[C@H](C)c1ccccc1 41046387 167294115 /nfs/dbraw/zinc/29/41/15/167294115.db2.gz WAICXLHESHNIGM-ZYHUDNBSSA-N 1 2 188.274 2.292 10 30 AEEELO CC[NH2+][C@@](C)(C#N)C1CCCCC1 37367007 167294255 /nfs/dbraw/zinc/29/42/55/167294255.db2.gz USYZHIJSPREEOD-NSHDSACASA-N 1 2 180.295 2.458 10 30 AEEELO CC[NH2+][C@@](C)(C#N)CCSCC 45216827 167294291 /nfs/dbraw/zinc/29/42/91/167294291.db2.gz LHCXLQBWEOWHMA-SECBINFHSA-N 1 2 186.324 2.021 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCC[C@H](C)C1 26515683 167294360 /nfs/dbraw/zinc/29/43/60/167294360.db2.gz CNWXDSAJPMPFLH-UWVGGRQHSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCC[C@@H](C)C1 26515679 167294409 /nfs/dbraw/zinc/29/44/09/167294409.db2.gz CNWXDSAJPMPFLH-ZJUUUORDSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCCC[C@@H]1C 34939490 167294521 /nfs/dbraw/zinc/29/45/21/167294521.db2.gz ZGCXHIWSKQZBAI-VHSXEESVSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@H](C#N)[C@@H](C)c1ccccc1 41046385 167294891 /nfs/dbraw/zinc/29/48/91/167294891.db2.gz WAICXLHESHNIGM-CMPLNLGQSA-N 1 2 188.274 2.292 10 30 AEEELO CC[NH2+][C@@](C)(C#N)CCCOC(C)C 45325936 167295150 /nfs/dbraw/zinc/29/51/50/167295150.db2.gz RQRILECRTZFJAP-LLVKDONJSA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@](C)(C#N)CCCSC 45366494 167303389 /nfs/dbraw/zinc/30/33/89/167303389.db2.gz GKLSHKXDRDWXJY-VIFPVBQESA-N 1 2 186.324 2.021 10 30 AEEELO CC[NH2+][C@](C)(C#N)C1CCCC1 54081670 167303423 /nfs/dbraw/zinc/30/34/23/167303423.db2.gz NKMOWQMZSHVDBJ-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@](C)(C#N)CCOC(C)(C)C 45207688 167303506 /nfs/dbraw/zinc/30/35/06/167303506.db2.gz YTXLCKFJHVJSHX-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@](C)(C#N)CCO[C@H](C)CC 45214048 167303582 /nfs/dbraw/zinc/30/35/82/167303582.db2.gz LGMBKGWJLZSESI-MNOVXSKESA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@](C)(C#N)CCO[C@@H](C)CC 45214051 167304124 /nfs/dbraw/zinc/30/41/24/167304124.db2.gz LGMBKGWJLZSESI-QWRGUYRKSA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@](C)(C#N)CCSCC 45216825 167304241 /nfs/dbraw/zinc/30/42/41/167304241.db2.gz LHCXLQBWEOWHMA-VIFPVBQESA-N 1 2 186.324 2.021 10 30 AEEELO CC[NH2+][C@](C)(C#N)CCCOC(C)C 45325934 167304584 /nfs/dbraw/zinc/30/45/84/167304584.db2.gz RQRILECRTZFJAP-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO CC[NH2+][C@](C)(C#N)C1CCCCC1 37367009 167304884 /nfs/dbraw/zinc/30/48/84/167304884.db2.gz USYZHIJSPREEOD-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO CC[NH2+][C@]1(C#N)CCCC[C@@H]1C 34939489 167305067 /nfs/dbraw/zinc/30/50/67/167305067.db2.gz ZGCXHIWSKQZBAI-UWVGGRQHSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@]1(C#N)CCCC[C@H]1C 34939491 167305254 /nfs/dbraw/zinc/30/52/54/167305254.db2.gz ZGCXHIWSKQZBAI-ZJUUUORDSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@]1(C#N)CCC[C@@H](C)C1 26515681 167305263 /nfs/dbraw/zinc/30/52/63/167305263.db2.gz CNWXDSAJPMPFLH-NXEZZACHSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@](C)(C#N)CCCCOCC 45326698 167305272 /nfs/dbraw/zinc/30/52/72/167305272.db2.gz RSOCWBAGFZDYOD-NSHDSACASA-N 1 2 198.310 2.085 10 30 AEEELO CC[NH2+][C@]1(C#N)CCC[C@H](C)C1 26515685 167305694 /nfs/dbraw/zinc/30/56/94/167305694.db2.gz CNWXDSAJPMPFLH-VHSXEESVSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+]c1ccc(OCC#N)cc1 20126548 167309142 /nfs/dbraw/zinc/30/91/42/167309142.db2.gz BAQVAEISVOJSPT-UHFFFAOYSA-N 1 2 176.219 2.021 10 30 AEEELO CCOCCC[C@@](C)(C#N)[NH2+]C(C)C 45326683 167386041 /nfs/dbraw/zinc/38/60/41/167386041.db2.gz WEBJDSGXIYXIBM-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO CCOCCC[C@](C)(C#N)[NH2+]C(C)C 45326685 167389832 /nfs/dbraw/zinc/38/98/32/167389832.db2.gz WEBJDSGXIYXIBM-LLVKDONJSA-N 1 2 198.310 2.083 10 30 AEEELO CC[C@@H](C)[NH2+]C1(C#N)CCCC1 38064592 167472204 /nfs/dbraw/zinc/47/22/04/167472204.db2.gz BOWJTLMMFIJLRL-SECBINFHSA-N 1 2 166.268 2.211 10 30 AEEELO CC[C@H](C#N)[NH2+]C1CCC(C)CC1 43539253 167585811 /nfs/dbraw/zinc/58/58/11/167585811.db2.gz LKJCSQAIDGPNJV-HSOILSAZSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C)[NH2+]C1(C#N)CCSCC1 41048809 167612367 /nfs/dbraw/zinc/61/23/67/167612367.db2.gz CBWLICCJLVQDQS-VIFPVBQESA-N 1 2 198.335 2.164 10 30 AEEELO CC[C@H](C)[NH2+]C1(C#N)CCCC1 38064593 167613588 /nfs/dbraw/zinc/61/35/88/167613588.db2.gz BOWJTLMMFIJLRL-VIFPVBQESA-N 1 2 166.268 2.211 10 30 AEEELO CC[C@H](C)[C@H](C#N)[NH2+]C1CCCC1 41050172 167627721 /nfs/dbraw/zinc/62/77/21/167627721.db2.gz PDWKNRUUXHINOG-ONGXEEELSA-N 1 2 180.295 2.457 10 30 AEEELO C[NH2+][C@@](C)(C#N)C1CCCCC1 37367005 168044821 /nfs/dbraw/zinc/04/48/21/168044821.db2.gz UQWSFDPCMQHNPE-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO C[NH2+][C@@](C)(C#N)CCCCOC(C)C 45325887 168044952 /nfs/dbraw/zinc/04/49/52/168044952.db2.gz ZOLKPTXSMGWORW-LLVKDONJSA-N 1 2 198.310 2.083 10 30 AEEELO C[NH2+][C@@](C)(C#N)CCCCSC 45366417 168044993 /nfs/dbraw/zinc/04/49/93/168044993.db2.gz CKZRJMMHYWINAR-SECBINFHSA-N 1 2 186.324 2.021 10 30 AEEELO C[NH2+][C@@](C)(C#N)CCc1ccccc1 20378796 168045239 /nfs/dbraw/zinc/04/52/39/168045239.db2.gz JBFNHBRTXUBYGO-GFCCVEGCSA-N 1 2 188.274 2.121 10 30 AEEELO C[NH2+][C@@]1(C#N)C[C@@H](C)CC(C)(C)C1 20377996 168045739 /nfs/dbraw/zinc/04/57/39/168045739.db2.gz RYLBEQSGIJSWTD-ONGXEEELSA-N 1 2 180.295 2.314 10 30 AEEELO C[NH2+][C@@]1(C#N)C[C@H](C)CC(C)(C)C1 20378004 168046305 /nfs/dbraw/zinc/04/63/05/168046305.db2.gz RYLBEQSGIJSWTD-KOLCDFICSA-N 1 2 180.295 2.314 10 30 AEEELO C[NH2+][C@]1(C#N)C[C@H](C)CC(C)(C)C1 20378008 168060415 /nfs/dbraw/zinc/06/04/15/168060415.db2.gz RYLBEQSGIJSWTD-MWLCHTKSSA-N 1 2 180.295 2.314 10 30 AEEELO C[NH2+][C@](C)(C#N)CCCCSC 45366419 168060788 /nfs/dbraw/zinc/06/07/88/168060788.db2.gz CKZRJMMHYWINAR-VIFPVBQESA-N 1 2 186.324 2.021 10 30 AEEELO C[NH2+][C@](C)(C#N)CCCCOC(C)C 45325885 168061537 /nfs/dbraw/zinc/06/15/37/168061537.db2.gz ZOLKPTXSMGWORW-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO C[NH2+][C@](C)(C#N)C1CCCCC1 37367003 168061616 /nfs/dbraw/zinc/06/16/16/168061616.db2.gz UQWSFDPCMQHNPE-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO C[NH2+][C@](C)(C#N)CCc1ccccc1 20378792 168061913 /nfs/dbraw/zinc/06/19/13/168061913.db2.gz JBFNHBRTXUBYGO-LBPRGKRZSA-N 1 2 188.274 2.121 10 30 AEEELO C[NH2+][C@]1(C#N)C[C@@H](C)CC(C)(C)C1 20378000 168062095 /nfs/dbraw/zinc/06/20/95/168062095.db2.gz RYLBEQSGIJSWTD-GXSJLCMTSA-N 1 2 180.295 2.314 10 30 AEEELO CNc1cc[nH+]c2cc(C#N)ccc12 96928488 168068571 /nfs/dbraw/zinc/06/85/71/168068571.db2.gz UQZQSIKSQJXMAU-UHFFFAOYSA-N 1 2 183.214 2.148 10 30 AEEELO CO[NH+]=C(N)c1ccc(C(C)C)cc1 82530601 168075567 /nfs/dbraw/zinc/07/55/67/168075567.db2.gz QHFHADKHUJIZHJ-UHFFFAOYSA-N 1 2 192.262 2.077 10 30 AEEELO COCCCC[C@@](C)(C#N)[NH2+]C(C)C 45326634 168154416 /nfs/dbraw/zinc/15/44/16/168154416.db2.gz WMUASKIUZXAFIQ-NSHDSACASA-N 1 2 198.310 2.083 10 30 AEEELO COCCCC[C@](C)(C#N)[NH2+]C(C)C 45326636 168155491 /nfs/dbraw/zinc/15/54/91/168155491.db2.gz WMUASKIUZXAFIQ-LLVKDONJSA-N 1 2 198.310 2.083 10 30 AEEELO CSC(=[NH2+])Nc1ccccc1F 6259693 168296164 /nfs/dbraw/zinc/29/61/64/168296164.db2.gz VHCWITBSHNTJTR-UHFFFAOYSA-N 1 2 184.239 2.135 10 30 AEEELO CSCCC[C@@](C)(C#N)[NH2+]C1CC1 45366409 168299893 /nfs/dbraw/zinc/29/98/93/168299893.db2.gz JJMLSTJOXHITBT-JTQLQIEISA-N 1 2 198.335 2.164 10 30 AEEELO CSCC[C@@H](C#N)[NH2+]C1CCCC1 37968579 168300029 /nfs/dbraw/zinc/30/00/29/168300029.db2.gz MHIKCQZHFZZJTA-JTQLQIEISA-N 1 2 198.335 2.164 10 30 AEEELO CSCC[C@@H](C#N)[NH+]1CCCCC1 37472288 168300887 /nfs/dbraw/zinc/30/08/87/168300887.db2.gz GRJVMLQRXBXADZ-JTQLQIEISA-N 1 2 198.335 2.118 10 30 AEEELO CSCC[C@H](C#N)[NH2+]C1CCCC1 37968580 168301871 /nfs/dbraw/zinc/30/18/71/168301871.db2.gz MHIKCQZHFZZJTA-SNVBAGLBSA-N 1 2 198.335 2.164 10 30 AEEELO CSCC[C@H](C#N)[NH+]1CCCCC1 37472289 168303498 /nfs/dbraw/zinc/30/34/98/168303498.db2.gz GRJVMLQRXBXADZ-SNVBAGLBSA-N 1 2 198.335 2.118 10 30 AEEELO C[C@@H](C#N)C[NH+]1Cc2ccccc2C1 50911256 168318937 /nfs/dbraw/zinc/31/89/37/168318937.db2.gz TWVSXWIAFSYLDV-JTQLQIEISA-N 1 2 186.258 2.162 10 30 AEEELO C[C@@H](C#N)[N@@H+]1CC[C@@H]2CCCC[C@@H]2C1 48583239 168321173 /nfs/dbraw/zinc/32/11/73/168321173.db2.gz FFFARYVXMLMDFI-SDDRHHMPSA-N 1 2 192.306 2.411 10 30 AEEELO C[C@@H](C#N)[N@H+]1CC[C@@H]2CCCC[C@@H]2C1 48583239 168321176 /nfs/dbraw/zinc/32/11/76/168321176.db2.gz FFFARYVXMLMDFI-SDDRHHMPSA-N 1 2 192.306 2.411 10 30 AEEELO C[C@@H](C#N)[N@H+](C)[C@@H]1CCC[C@@H](C)C1 43522159 168321249 /nfs/dbraw/zinc/32/12/49/168321249.db2.gz LHFXSULJFAITHK-OUAUKWLOSA-N 1 2 180.295 2.409 10 30 AEEELO C[C@@H](C#N)[N@@H+](C)[C@@H]1CCC[C@@H](C)C1 43522159 168321251 /nfs/dbraw/zinc/32/12/51/168321251.db2.gz LHFXSULJFAITHK-OUAUKWLOSA-N 1 2 180.295 2.409 10 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/nfs/dbraw/zinc/32/20/52/168322052.db2.gz RWYLENCPSGKAMD-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO C[C@@H](C#N)[N@H+](C)[C@@H](C)C(C)(C)C 43522392 168322126 /nfs/dbraw/zinc/32/21/26/168322126.db2.gz SEJBPQMOJKMVRK-IUCAKERBSA-N 1 2 168.284 2.265 10 30 AEEELO C[C@@H](C#N)[N@@H+](C)[C@@H](C)C(C)(C)C 43522392 168322127 /nfs/dbraw/zinc/32/21/27/168322127.db2.gz SEJBPQMOJKMVRK-IUCAKERBSA-N 1 2 168.284 2.265 10 30 AEEELO C[C@@H](C#N)[NH+]1CCC(C)(C)CC1 61819937 168322179 /nfs/dbraw/zinc/32/21/79/168322179.db2.gz CDIKLLIXARABCW-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO C[C@@H](C#N)C[NH2+][C@H](C)c1ccco1 35206984 168322503 /nfs/dbraw/zinc/32/25/03/168322503.db2.gz HIRHJLYFDFINQF-DTWKUNHWSA-N 1 2 178.235 2.090 10 30 AEEELO C[C@@H](C#N)[NH2+]C1CCCCCC1 20177610 168323298 /nfs/dbraw/zinc/32/32/98/168323298.db2.gz HMBODNBNHBBQJY-VIFPVBQESA-N 1 2 166.268 2.211 10 30 AEEELO C[C@@H](C#N)[NH2+]C[C@H]1CCCC[C@@H]1C 43515578 168323304 /nfs/dbraw/zinc/32/33/04/168323304.db2.gz TXJVLUBXRVUNKE-GARJFASQSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H]1CCC[C@@H](C)C1 43514821 168323560 /nfs/dbraw/zinc/32/35/60/168323560.db2.gz MQNPCOJLHZQZKQ-UTLUCORTSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H]1CCCC[C@@H]1C 47826374 168323572 /nfs/dbraw/zinc/32/35/72/168323572.db2.gz BDXOAGLHWLHYCI-GUBZILKMSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+][C@@H]1CCCC[C@@H]1C 47826378 168323632 /nfs/dbraw/zinc/32/36/32/168323632.db2.gz BDXOAGLHWLHYCI-LPEHRKFASA-N 1 2 166.268 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+][C@@H]1CCC[C@@H](C)C1 43514823 168323833 /nfs/dbraw/zinc/32/38/33/168323833.db2.gz MQNPCOJLHZQZKQ-KXUCPTDWSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+]CC1CCCCC1 43514827 168323840 /nfs/dbraw/zinc/32/38/40/168323840.db2.gz ZXYZJGOBNSYBGE-VIFPVBQESA-N 1 2 166.268 2.068 10 30 AEEELO C[C@@H](C#N)[NH2+]CCC1CCCCC1 43515021 168323847 /nfs/dbraw/zinc/32/38/47/168323847.db2.gz DGNFZVVDROSQAQ-JTQLQIEISA-N 1 2 180.295 2.458 10 30 AEEELO C[C@@H](C#N)[NH2+]CCC1=CCCCC1 20177421 168324084 /nfs/dbraw/zinc/32/40/84/168324084.db2.gz IRPYZPNXWLAQPR-JTQLQIEISA-N 1 2 178.279 2.379 10 30 AEEELO C[C@@H](C#N)[NH2+]CCCc1ccccc1 20177595 168324167 /nfs/dbraw/zinc/32/41/67/168324167.db2.gz IPPQQMNKEKBMRG-NSHDSACASA-N 1 2 188.274 2.121 10 30 AEEELO C[C@@H](C#N)[NH2+]C[C@@H]1CCCC[C@@H]1C 43515580 168324264 /nfs/dbraw/zinc/32/42/64/168324264.db2.gz TXJVLUBXRVUNKE-DCAQKATOSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@@H](C#N)[NH2+][C@@H](C)C1CCCCC1 52336649 168324283 /nfs/dbraw/zinc/32/42/83/168324283.db2.gz SQQUVSWZVOXDID-UWVGGRQHSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@@H](C#N)[NH2+]CCC1CCCC1 43515017 168324418 /nfs/dbraw/zinc/32/44/18/168324418.db2.gz KFOLBCQQRVNQMY-VIFPVBQESA-N 1 2 166.268 2.068 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H](C)C1CCCCC1 52336654 168324472 /nfs/dbraw/zinc/32/44/72/168324472.db2.gz SQQUVSWZVOXDID-VHSXEESVSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@@H](C#N)Nc1ccc([NH+](C)C)cc1 43514947 168324515 /nfs/dbraw/zinc/32/45/15/168324515.db2.gz VNOAUHZNLYTLDU-VIFPVBQESA-N 1 2 189.262 2.077 10 30 AEEELO C[C@@H](CC#N)[N@H+](C)Cc1ccoc1 42448267 168332560 /nfs/dbraw/zinc/33/25/60/168332560.db2.gz CVVHFJJGTIXBHJ-VIFPVBQESA-N 1 2 178.235 2.014 10 30 AEEELO C[C@@H](CC#N)[N@@H+](C)Cc1ccoc1 42448267 168332562 /nfs/dbraw/zinc/33/25/62/168332562.db2.gz CVVHFJJGTIXBHJ-VIFPVBQESA-N 1 2 178.235 2.014 10 30 AEEELO C[C@@H](CC#N)[NH2+][C@H](C)c1ccco1 37871463 168333402 /nfs/dbraw/zinc/33/34/02/168333402.db2.gz JXFLVPNMORIDPY-DTWKUNHWSA-N 1 2 178.235 2.232 10 30 AEEELO C[C@@H](CC#N)[NH2+][C@@H](C)c1ccco1 37871461 168334111 /nfs/dbraw/zinc/33/41/11/168334111.db2.gz JXFLVPNMORIDPY-IUCAKERBSA-N 1 2 178.235 2.232 10 30 AEEELO C[C@@H](C[C@H]([NH3+])C#N)c1ccccc1 49832803 168353052 /nfs/dbraw/zinc/35/30/52/168353052.db2.gz FVENYTQRRJGVHV-ONGXEEELSA-N 1 2 174.247 2.031 10 30 AEEELO C[C@@H](C[C@@H]([NH3+])C#N)c1ccccc1 49832807 168353341 /nfs/dbraw/zinc/35/33/41/168353341.db2.gz FVENYTQRRJGVHV-GXSJLCMTSA-N 1 2 174.247 2.031 10 30 AEEELO C[C@@H]([NH2+]CCC#N)c1ccccc1F 20199607 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CGOFAVMZHQVCRF-MNOVXSKESA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CCC[C@H](C)C1 36924705 343154787 /nfs/dbraw/zinc/15/47/87/343154787.db2.gz CGOFAVMZHQVCRF-QWRGUYRKSA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CCCC[C@@H]1C 36924714 343154819 /nfs/dbraw/zinc/15/48/19/343154819.db2.gz PQCDCIOVRTXIDZ-QWRGUYRKSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@H]1CCCC[C@]1(C#N)[NH2+]C1CC1 36924867 343154839 /nfs/dbraw/zinc/15/48/39/343154839.db2.gz YBQPEADTXFJXJR-GXSJLCMTSA-N 1 2 178.279 2.211 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CCCC[C@H]1C 36924715 343154842 /nfs/dbraw/zinc/15/48/42/343154842.db2.gz PQCDCIOVRTXIDZ-GHMZBOCLSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@H]1CCC[C@@](C#N)([NH2+]C2CC2)C1 36924856 343154857 /nfs/dbraw/zinc/15/48/57/343154857.db2.gz LDMSNAXMQMYFFD-GXSJLCMTSA-N 1 2 178.279 2.211 10 30 AEEELO C[C@H]1CCC[C@@](C#N)([NH+](C)C)C1 37355101 343165697 /nfs/dbraw/zinc/16/56/97/343165697.db2.gz WCRORNVZQAPLAU-VHSXEESVSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@](C)(C#N)[NH+]1CCCCC1 37356859 343165810 /nfs/dbraw/zinc/16/58/10/343165810.db2.gz LHMQKFVHWCJBNX-JTQLQIEISA-N 1 2 166.268 2.165 10 30 AEEELO C[NH+](C)C1(C#N)CCCCCC1 37354800 343165814 /nfs/dbraw/zinc/16/58/14/343165814.db2.gz LGXGWIBOCAZRNX-UHFFFAOYSA-N 1 2 166.268 2.165 10 30 AEEELO C[C@H]1CCCC[C@@]1(C#N)[NH+](C)C 37355075 343165832 /nfs/dbraw/zinc/16/58/32/343165832.db2.gz XFAMEGUWZXGDDD-UWVGGRQHSA-N 1 2 166.268 2.020 10 30 AEEELO C[NH+](C)[C@H](C#N)C1CCCCC1 37354899 343165835 /nfs/dbraw/zinc/16/58/35/343165835.db2.gz QGLRHDDBLIOBRB-SNVBAGLBSA-N 1 2 166.268 2.020 10 30 AEEELO C[C@H]1CCC[C@](C#N)([NH+](C)C)C1 37355105 343165876 /nfs/dbraw/zinc/16/58/76/343165876.db2.gz WCRORNVZQAPLAU-UWVGGRQHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@](C)(C#N)[NH+]1CCCCC1 37356862 343166005 /nfs/dbraw/zinc/16/60/05/343166005.db2.gz LHMQKFVHWCJBNX-SNVBAGLBSA-N 1 2 166.268 2.165 10 30 AEEELO C[C@H]1CCCC[C@]1(C#N)[NH+](C)C 37355079 343166031 /nfs/dbraw/zinc/16/60/31/343166031.db2.gz XFAMEGUWZXGDDD-VHSXEESVSA-N 1 2 166.268 2.020 10 30 AEEELO Cc1cc(C#N)ccc1-n1cc[nH+]c1 37732976 343176567 /nfs/dbraw/zinc/17/65/67/343176567.db2.gz RZSHETAULWNNIN-UHFFFAOYSA-N 1 2 183.214 2.052 10 30 AEEELO CCCC1CCC(C#N)([NH2+]C)CC1 37743031 343177255 /nfs/dbraw/zinc/17/72/55/343177255.db2.gz ZTDIRZFPBMETJM-UHFFFAOYSA-N 1 2 180.295 2.458 10 30 AEEELO CC(C)[C@](C)(C#N)[NH2+]C1CCCC1 37968385 343182516 /nfs/dbraw/zinc/18/25/16/343182516.db2.gz HNANLIOGESOISW-NSHDSACASA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)[C@@](C)(C#N)[NH2+]C1CCCC1 37968384 343182552 /nfs/dbraw/zinc/18/25/52/343182552.db2.gz HNANLIOGESOISW-LLVKDONJSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C#N)[NH2+]C1CCCCC1 37969462 343182992 /nfs/dbraw/zinc/18/29/92/343182992.db2.gz SBLBEZURZBKUOV-SECBINFHSA-N 1 2 166.268 2.211 10 30 AEEELO CC[C@@](C)(C#N)[NH2+]C1CCCC1 37968520 343183014 /nfs/dbraw/zinc/18/30/14/343183014.db2.gz NQDWXVXASJVVFJ-JTQLQIEISA-N 1 2 166.268 2.211 10 30 AEEELO N#C[C@@H]([NH3+])CC1=Cc2ccccc2CC1 38951033 343192306 /nfs/dbraw/zinc/19/23/06/343192306.db2.gz MCCSHBZLJPBOID-ZDUSSCGKSA-N 1 2 198.269 2.257 10 30 AEEELO CC(C)C/[NH+]=C/c1ccccc1O 39269078 343209083 /nfs/dbraw/zinc/20/90/83/343209083.db2.gz CKIARBBSWICEEJ-XYOKQWHBSA-N 1 2 177.247 2.467 10 30 AEEELO CC(C)[C@H](C#N)[NH2+]C1CCCCC1 41049508 343227006 /nfs/dbraw/zinc/22/70/06/343227006.db2.gz BABWSHRKILCQNM-NSHDSACASA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)[C@@H](C#N)[NH2+]C1CCCCC1 41049507 343227023 /nfs/dbraw/zinc/22/70/23/343227023.db2.gz BABWSHRKILCQNM-LLVKDONJSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@]([NH3+])(C#N)Cc1ccc(Cl)cc1 41206916 343232429 /nfs/dbraw/zinc/23/24/29/343232429.db2.gz PSXJMAPSIFIYKG-SNVBAGLBSA-N 1 2 194.665 2.123 10 30 AEEELO CCC1CCC([NH2+]CC#N)CC1 42580411 343247822 /nfs/dbraw/zinc/24/78/22/343247822.db2.gz IVDOREPRIOSPJC-UHFFFAOYSA-N 1 2 166.268 2.068 10 30 AEEELO CC1CCC([NH2+][C@H](C)C#N)CC1 43514396 343253045 /nfs/dbraw/zinc/25/30/45/343253045.db2.gz UVDOZXHOUBVRGI-HWOCKDDLSA-N 1 2 166.268 2.067 10 30 AEEELO CC1CCC([NH2+][C@@H](C)C#N)CC1 43514395 343253170 /nfs/dbraw/zinc/25/31/70/343253170.db2.gz UVDOZXHOUBVRGI-KYHHOPLUSA-N 1 2 166.268 2.067 10 30 AEEELO CCC1CCC([NH2+][C@@H](C)C#N)CC1 43515402 343253649 /nfs/dbraw/zinc/25/36/49/343253649.db2.gz BHOPPLFRGHUBCO-WHXUTIOJSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@H](C#N)[NH2+]CC1CCCCC1 43514828 343253661 /nfs/dbraw/zinc/25/36/61/343253661.db2.gz ZXYZJGOBNSYBGE-SECBINFHSA-N 1 2 166.268 2.068 10 30 AEEELO CCC1CCC([NH2+][C@H](C)C#N)CC1 43515403 343253674 /nfs/dbraw/zinc/25/36/74/343253674.db2.gz BHOPPLFRGHUBCO-KPPDAEKUSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@H](C#N)Nc1ccc([NH+](C)C)cc1 43514948 343253711 /nfs/dbraw/zinc/25/37/11/343253711.db2.gz VNOAUHZNLYTLDU-SECBINFHSA-N 1 2 189.262 2.077 10 30 AEEELO CCC1CC[NH+]([C@H](C)C#N)CC1 43522088 343254303 /nfs/dbraw/zinc/25/43/03/343254303.db2.gz HKPSLKVRZUTSHR-SECBINFHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H]1CCC[N@@H+]([C@@H](C)C#N)C1 43521985 343254375 /nfs/dbraw/zinc/25/43/75/343254375.db2.gz DCFSCYNXOOWPLZ-UWVGGRQHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H]1CCC[N@H+]([C@@H](C)C#N)C1 43521985 343254376 /nfs/dbraw/zinc/25/43/76/343254376.db2.gz DCFSCYNXOOWPLZ-UWVGGRQHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H]1CCC[N@@H+]([C@@H](C)C#N)C1 43521984 343254560 /nfs/dbraw/zinc/25/45/60/343254560.db2.gz DCFSCYNXOOWPLZ-VHSXEESVSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H]1CCC[N@H+]([C@@H](C)C#N)C1 43521984 343254563 /nfs/dbraw/zinc/25/45/63/343254563.db2.gz DCFSCYNXOOWPLZ-VHSXEESVSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H](C#N)[NH2+]C1(C)CCCC1 43540894 343254628 /nfs/dbraw/zinc/25/46/28/343254628.db2.gz NIKLKTMOLGUXOW-SECBINFHSA-N 1 2 166.268 2.211 10 30 AEEELO CCC1CC[NH+]([C@H](C#N)CC)CC1 43556510 343255118 /nfs/dbraw/zinc/25/51/18/343255118.db2.gz QOCRKUVIQNYSOM-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C#N)Sc1ccc(N)[nH+]c1 43542945 343255178 /nfs/dbraw/zinc/25/51/78/343255178.db2.gz LEIBLPKUNGJCRV-SSDOTTSWSA-N 1 2 193.275 2.058 10 30 AEEELO CCC1CC[NH+]([C@@H](C#N)CC)CC1 43556512 343255223 /nfs/dbraw/zinc/25/52/23/343255223.db2.gz QOCRKUVIQNYSOM-LLVKDONJSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C#N)[NH+]1CCC(C)CC1 43555997 343255277 /nfs/dbraw/zinc/25/52/77/343255277.db2.gz LYDBBXOGUUVYQL-SNVBAGLBSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1CCC[C@H](C)C1 43556012 343255294 /nfs/dbraw/zinc/25/52/94/343255294.db2.gz SUMACCBGXWAKNY-UWVGGRQHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H](C#N)[N@H+]1CCC[C@H](C)C1 43556012 343255297 /nfs/dbraw/zinc/25/52/97/343255297.db2.gz SUMACCBGXWAKNY-UWVGGRQHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H](C#N)[N@@H+]1CCC[C@H](C)C1 43556014 343255325 /nfs/dbraw/zinc/25/53/25/343255325.db2.gz SUMACCBGXWAKNY-VHSXEESVSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H](C#N)[N@H+]1CCC[C@H](C)C1 43556014 343255327 /nfs/dbraw/zinc/25/53/27/343255327.db2.gz SUMACCBGXWAKNY-VHSXEESVSA-N 1 2 166.268 2.020 10 30 AEEELO C[C@H](C#N)[N@H+](C)CC1CCCCC1 44427543 343265539 /nfs/dbraw/zinc/26/55/39/343265539.db2.gz QTJMSIOPKZGYCN-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO C[C@H](C#N)[N@@H+](C)CC1CCCCC1 44427543 343265542 /nfs/dbraw/zinc/26/55/42/343265542.db2.gz QTJMSIOPKZGYCN-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO C[C@@H](CC#N)[NH+]1Cc2ccccc2C1 50911298 343286557 /nfs/dbraw/zinc/28/65/57/343286557.db2.gz ZDUAXVLYMCMYNH-JTQLQIEISA-N 1 2 186.258 2.304 10 30 AEEELO C[C@H](C#N)C[NH+]1Cc2ccccc2C1 50911255 343286759 /nfs/dbraw/zinc/28/67/59/343286759.db2.gz TWVSXWIAFSYLDV-SNVBAGLBSA-N 1 2 186.258 2.162 10 30 AEEELO C[C@H](CC#N)[NH+]1Cc2ccccc2C1 50911299 343286840 /nfs/dbraw/zinc/28/68/40/343286840.db2.gz ZDUAXVLYMCMYNH-SNVBAGLBSA-N 1 2 186.258 2.304 10 30 AEEELO CC[C@H](C#N)[N@@H+]1CC[C@H](C)C[C@@H]1C 51731943 343292595 /nfs/dbraw/zinc/29/25/95/343292595.db2.gz KPXHMIGHQZHEPN-GARJFASQSA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@H](C#N)[N@H+]1CC[C@H](C)C[C@@H]1C 51731943 343292598 /nfs/dbraw/zinc/29/25/98/343292598.db2.gz KPXHMIGHQZHEPN-GARJFASQSA-N 1 2 180.295 2.409 10 30 AEEELO C[C@@H](C#N)[N@@H+]1CC[C@@H](C)C[C@H]1C 51731945 343292868 /nfs/dbraw/zinc/29/28/68/343292868.db2.gz DSWAZUJSULBLJJ-BBBLOLIVSA-N 1 2 166.268 2.019 10 30 AEEELO C[C@@H](C#N)[N@H+]1CC[C@@H](C)C[C@H]1C 51731945 343292870 /nfs/dbraw/zinc/29/28/70/343292870.db2.gz DSWAZUJSULBLJJ-BBBLOLIVSA-N 1 2 166.268 2.019 10 30 AEEELO C[C@H](C#N)[NH2+][C@H](C)C1CCCCC1 52336657 343305964 /nfs/dbraw/zinc/30/59/64/343305964.db2.gz SQQUVSWZVOXDID-NXEZZACHSA-N 1 2 180.295 2.457 10 30 AEEELO C[NH2+]C1(C#N)CCC(C(C)C)CC1 54557241 343325954 /nfs/dbraw/zinc/32/59/54/343325954.db2.gz BWCOZLLLDXNTCH-UHFFFAOYSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@@H]1CCC[C@H](SC[C@H]([NH3+])C#N)C1 54695029 343327777 /nfs/dbraw/zinc/32/77/77/343327777.db2.gz MAXWXUVTPPAHEH-BBBLOLIVSA-N 1 2 198.335 2.149 10 30 AEEELO C[C@@H]1CCC[C@@H](SC[C@H]([NH3+])C#N)C1 54695033 343327949 /nfs/dbraw/zinc/32/79/49/343327949.db2.gz MAXWXUVTPPAHEH-OPRDCNLKSA-N 1 2 198.335 2.149 10 30 AEEELO N[NH+]=C(Nc1ccccc1)C1CCC1 58566041 343341034 /nfs/dbraw/zinc/34/10/34/343341034.db2.gz PXLDGXQUYVMVKK-UHFFFAOYSA-N 1 2 189.262 2.171 10 30 AEEELO N[NH+]=C(CC1CC1)Nc1ccccc1 58934846 343341502 /nfs/dbraw/zinc/34/15/02/343341502.db2.gz HSSDRRUQFNHYOR-UHFFFAOYSA-N 1 2 189.262 2.171 10 30 AEEELO C=C[C@@H](C)[NH2+]c1ccc(N)cc1 60000854 343349465 /nfs/dbraw/zinc/34/94/65/343349465.db2.gz FDEFGQLVFHFJBD-MRVPVSSYSA-N 1 2 162.236 2.255 10 30 AEEELO C=C[C@H](C)[NH2+]c1ccc(N)cc1 60000849 343349656 /nfs/dbraw/zinc/34/96/56/343349656.db2.gz FDEFGQLVFHFJBD-QMMMGPOBSA-N 1 2 162.236 2.255 10 30 AEEELO CC#CCNc1ccc([NH+](C)C)cc1 60392330 343353789 /nfs/dbraw/zinc/35/37/89/343353789.db2.gz BXWIQBITCHMRRO-UHFFFAOYSA-N 1 2 188.274 2.188 10 30 AEEELO CC[C@@H](C#N)[NH+]1CCC(C)(C)CC1 61819935 343364340 /nfs/dbraw/zinc/36/43/40/343364340.db2.gz ULXNJHUBQONVER-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO C[C@H](C#N)[NH+]1CCC(C)(C)CC1 61819938 343364549 /nfs/dbraw/zinc/36/45/49/343364549.db2.gz CDIKLLIXARABCW-SECBINFHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H](C#N)[NH+]1CCC(C)(C)CC1 61819936 343364562 /nfs/dbraw/zinc/36/45/62/343364562.db2.gz ULXNJHUBQONVER-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO [NH2+]=C(Nc1c(F)cccc1F)C1CC1 62989471 343392315 /nfs/dbraw/zinc/39/23/15/343392315.db2.gz AVKRQNFWOQYFFW-UHFFFAOYSA-N 1 2 196.200 2.364 10 30 AEEELO CCC(=[NH2+])Nc1c(F)cccc1F 62989468 343392558 /nfs/dbraw/zinc/39/25/58/343392558.db2.gz PYGKTXIEIWMQLJ-UHFFFAOYSA-N 1 2 184.189 2.364 10 30 AEEELO N#C[C@@H]1CCC[C@H]1[NH2+]Cc1ccoc1 63047534 343398144 /nfs/dbraw/zinc/39/81/44/343398144.db2.gz KQHBZMPTNWTNNI-WDEREUQCSA-N 1 2 190.246 2.061 10 30 AEEELO N#C[C@@H]1CCC[C@@H]1[NH2+]Cc1ccoc1 63047535 343398211 /nfs/dbraw/zinc/39/82/11/343398211.db2.gz KQHBZMPTNWTNNI-QWRGUYRKSA-N 1 2 190.246 2.061 10 30 AEEELO N#C[C@H]1CCC[C@@H]1[NH2+]Cc1ccoc1 63047533 343398323 /nfs/dbraw/zinc/39/83/23/343398323.db2.gz KQHBZMPTNWTNNI-MNOVXSKESA-N 1 2 190.246 2.061 10 30 AEEELO N#C[C@H]1CCC[C@H]1[NH2+]Cc1ccoc1 63047532 343398382 /nfs/dbraw/zinc/39/83/82/343398382.db2.gz KQHBZMPTNWTNNI-GHMZBOCLSA-N 1 2 190.246 2.061 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H]1CC[C@@H](C)C[C@H]1C 69675699 343431929 /nfs/dbraw/zinc/43/19/29/343431929.db2.gz NLAOQIRRHRIFTH-ZNSHCXBVSA-N 1 2 180.295 2.313 10 30 AEEELO C=CCN1CCCc2cc([NH3+])ccc21 69731340 343438397 /nfs/dbraw/zinc/43/83/97/343438397.db2.gz FJLVSVQWLOZWJG-UHFFFAOYSA-N 1 2 188.274 2.207 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1CCCC(C)(C)C1 69793316 343441585 /nfs/dbraw/zinc/44/15/85/343441585.db2.gz WWEZKGQADGZHQV-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H](C#N)[N@H+]1CCCC(C)(C)C1 69793316 343441588 /nfs/dbraw/zinc/44/15/88/343441588.db2.gz WWEZKGQADGZHQV-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C#N)[N@@H+]1CCCC(C)(C)C1 69793318 343441783 /nfs/dbraw/zinc/44/17/83/343441783.db2.gz WWEZKGQADGZHQV-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C#N)[N@H+]1CCCC(C)(C)C1 69793318 343441785 /nfs/dbraw/zinc/44/17/85/343441785.db2.gz WWEZKGQADGZHQV-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@H](C)C1CCCC1 69804629 343443572 /nfs/dbraw/zinc/44/35/72/343443572.db2.gz VBXZZWQZVXYJHW-KOLCDFICSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H](C)C1CCCC1 69804630 343443679 /nfs/dbraw/zinc/44/36/79/343443679.db2.gz VBXZZWQZVXYJHW-MWLCHTKSSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H](C)C1CCCC1 69804625 343443744 /nfs/dbraw/zinc/44/37/44/343443744.db2.gz VBXZZWQZVXYJHW-ONGXEEELSA-N 1 2 180.295 2.457 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H](C)C1CCCC1 69804627 343443787 /nfs/dbraw/zinc/44/37/87/343443787.db2.gz VBXZZWQZVXYJHW-GXSJLCMTSA-N 1 2 180.295 2.457 10 30 AEEELO CC1(C)CCC([NH2+]CC#N)CC1 70623422 343506134 /nfs/dbraw/zinc/50/61/34/343506134.db2.gz SQWJDSMORXDIDM-UHFFFAOYSA-N 1 2 166.268 2.068 10 30 AEEELO CC[N@H+](CC#N)[C@H]1CCC[C@H](C)C1 70203840 343478661 /nfs/dbraw/zinc/47/86/61/343478661.db2.gz QPXUDQAUCXIMFA-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO CC[N@@H+](CC#N)[C@H]1CCC[C@H](C)C1 70203840 343478662 /nfs/dbraw/zinc/47/86/62/343478662.db2.gz QPXUDQAUCXIMFA-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO CC[N@H+](CC#N)[C@@H]1CCC[C@H](C)C1 70203838 343478787 /nfs/dbraw/zinc/47/87/87/343478787.db2.gz QPXUDQAUCXIMFA-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CC[N@@H+](CC#N)[C@@H]1CCC[C@H](C)C1 70203838 343478789 /nfs/dbraw/zinc/47/87/89/343478789.db2.gz QPXUDQAUCXIMFA-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CCC[C@@H]1CCC[N@H+](CC#N)CC1 70203993 343478910 /nfs/dbraw/zinc/47/89/10/343478910.db2.gz UEMNBSQAZYKCSN-LLVKDONJSA-N 1 2 180.295 2.412 10 30 AEEELO CCC[C@@H]1CCC[N@@H+](CC#N)CC1 70203993 343478912 /nfs/dbraw/zinc/47/89/12/343478912.db2.gz UEMNBSQAZYKCSN-LLVKDONJSA-N 1 2 180.295 2.412 10 30 AEEELO CCC[C@H]1CCC[N@H+](CC#N)CC1 70203995 343478924 /nfs/dbraw/zinc/47/89/24/343478924.db2.gz UEMNBSQAZYKCSN-NSHDSACASA-N 1 2 180.295 2.412 10 30 AEEELO CCC[C@H]1CCC[N@@H+](CC#N)CC1 70203995 343478928 /nfs/dbraw/zinc/47/89/28/343478928.db2.gz UEMNBSQAZYKCSN-NSHDSACASA-N 1 2 180.295 2.412 10 30 AEEELO CC[N@H+](CC#N)C1CCC(C)CC1 70236037 343485589 /nfs/dbraw/zinc/48/55/89/343485589.db2.gz HSQQDILJOLKLLR-UHFFFAOYSA-N 1 2 180.295 2.411 10 30 AEEELO CC[N@@H+](CC#N)C1CCC(C)CC1 70236037 343485591 /nfs/dbraw/zinc/48/55/91/343485591.db2.gz HSQQDILJOLKLLR-UHFFFAOYSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H]1CCC[C@](C#N)([NH2+]C)C1 70563181 343491721 /nfs/dbraw/zinc/49/17/21/343491721.db2.gz GSTDPCZWFAWELU-ZJUUUORDSA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@@H]1CCC[C@@](C#N)([NH2+]C)C1 70563179 343491727 /nfs/dbraw/zinc/49/17/27/343491727.db2.gz GSTDPCZWFAWELU-NXEZZACHSA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@H]1CCC[C@](C#N)([NH2+]C)C1 70563182 343491875 /nfs/dbraw/zinc/49/18/75/343491875.db2.gz GSTDPCZWFAWELU-UWVGGRQHSA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@H]1CCC[C@@](C#N)([NH2+]C)C1 70563180 343491908 /nfs/dbraw/zinc/49/19/08/343491908.db2.gz GSTDPCZWFAWELU-VHSXEESVSA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@@H]1CCC[C@@](C#N)([NH+](C)C)C1 70563674 343492393 /nfs/dbraw/zinc/49/23/93/343492393.db2.gz VYFPQUOBLUMTCB-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CCC[C@@](C#N)([NH+](C)C)C1 70563675 343492373 /nfs/dbraw/zinc/49/23/73/343492373.db2.gz VYFPQUOBLUMTCB-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CC[NH2+][C@]1(C#N)CCCC[C@@H]1CC 70568441 343493709 /nfs/dbraw/zinc/49/37/09/343493709.db2.gz DLLGLSRVLXGUEU-QWRGUYRKSA-N 1 2 180.295 2.458 10 30 AEEELO CC[NH2+][C@]1(C#N)CCCC[C@H]1CC 70568440 343493732 /nfs/dbraw/zinc/49/37/32/343493732.db2.gz DLLGLSRVLXGUEU-MNOVXSKESA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@@H]1CCCC[C@]1(C#N)[NH2+]C 70568438 343493751 /nfs/dbraw/zinc/49/37/51/343493751.db2.gz AMKTYBKSIDDQFA-NXEZZACHSA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@@H]1CCCC[C@@]1(C#N)[NH2+]C 70568436 343493755 /nfs/dbraw/zinc/49/37/55/343493755.db2.gz AMKTYBKSIDDQFA-ZJUUUORDSA-N 1 2 166.268 2.068 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCCC[C@@H]1CC 70568443 343493785 /nfs/dbraw/zinc/49/37/85/343493785.db2.gz DLLGLSRVLXGUEU-WDEREUQCSA-N 1 2 180.295 2.458 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCCC[C@H]1CC 70568442 343493804 /nfs/dbraw/zinc/49/38/04/343493804.db2.gz DLLGLSRVLXGUEU-GHMZBOCLSA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@H]1CCCC[C@]1(C#N)[NH2+]C 70568439 343493887 /nfs/dbraw/zinc/49/38/87/343493887.db2.gz AMKTYBKSIDDQFA-VHSXEESVSA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@@H]1CCCC[C@]1(C#N)[NH+](C)C 70568880 343493966 /nfs/dbraw/zinc/49/39/66/343493966.db2.gz VKEGAOUWQAIZRT-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CCCC[C@]1(C#N)[NH+](C)C 70568881 343494046 /nfs/dbraw/zinc/49/40/46/343494046.db2.gz VKEGAOUWQAIZRT-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CCCC[C@@]1(C#N)[NH+](C)C 70568879 343494091 /nfs/dbraw/zinc/49/40/91/343494091.db2.gz VKEGAOUWQAIZRT-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H]1CCC[N@@H+]([C@@H](C)C#N)CC1 70613473 343502950 /nfs/dbraw/zinc/50/29/50/343502950.db2.gz SLKXXZQFPHBJPE-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H]1CCC[N@H+]([C@@H](C)C#N)CC1 70613473 343502953 /nfs/dbraw/zinc/50/29/53/343502953.db2.gz SLKXXZQFPHBJPE-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CCC[N@@H+]([C@@H](C)C#N)CC1 70613474 343503277 /nfs/dbraw/zinc/50/32/77/343503277.db2.gz SLKXXZQFPHBJPE-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CCC[N@H+]([C@@H](C)C#N)CC1 70613474 343503278 /nfs/dbraw/zinc/50/32/78/343503278.db2.gz SLKXXZQFPHBJPE-QWRGUYRKSA-N 1 2 180.295 2.411 10 30 AEEELO C[NH2+]C1(C#N)CCC(C)(C)CC1 70623221 343506375 /nfs/dbraw/zinc/50/63/75/343506375.db2.gz ZTFSIJHQWQPGON-UHFFFAOYSA-N 1 2 166.268 2.068 10 30 AEEELO C[C@@H](C#N)[NH2+]C1CCC(C)(C)CC1 70623420 343506383 /nfs/dbraw/zinc/50/63/83/343506383.db2.gz ZPSQRTVXUOHYQI-VIFPVBQESA-N 1 2 180.295 2.457 10 30 AEEELO CC[NH2+]C1(C#N)CCC(C)(C)CC1 70623222 343506399 /nfs/dbraw/zinc/50/63/99/343506399.db2.gz YCMSIOQFKPKTHZ-UHFFFAOYSA-N 1 2 180.295 2.458 10 30 AEEELO C[C@H](C#N)[NH2+]C1CCC(C)(C)CC1 70623421 343506444 /nfs/dbraw/zinc/50/64/44/343506444.db2.gz ZPSQRTVXUOHYQI-SECBINFHSA-N 1 2 180.295 2.457 10 30 AEEELO C[NH2+][C@]1(C#N)CCCC(C)(C)C1 70629096 343508752 /nfs/dbraw/zinc/50/87/52/343508752.db2.gz IDMUAQWVUJESBG-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO C[NH2+][C@@]1(C#N)CCCC(C)(C)C1 70629097 343508779 /nfs/dbraw/zinc/50/87/79/343508779.db2.gz IDMUAQWVUJESBG-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CC[C@@H]([NH2+]CCC#N)c1nccs1 70634310 343511212 /nfs/dbraw/zinc/51/12/12/343511212.db2.gz YNJGZGMYRUXNJP-MRVPVSSYSA-N 1 2 195.291 2.097 10 30 AEEELO CC[C@H]([NH2+]CCC#N)c1nccs1 70634309 343511382 /nfs/dbraw/zinc/51/13/82/343511382.db2.gz YNJGZGMYRUXNJP-QMMMGPOBSA-N 1 2 195.291 2.097 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CC[C@@H](C)C1 70644572 343515367 /nfs/dbraw/zinc/51/53/67/343515367.db2.gz XOXVLLCMUVJNMH-ZJUUUORDSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@@H]1CC[C@@](C#N)([NH2+]C2CC2)C1 70644574 343515371 /nfs/dbraw/zinc/51/53/71/343515371.db2.gz FJBSMDWPZFWZNG-MWLCHTKSSA-N 1 2 178.279 2.211 10 30 AEEELO CCC[NH2+][C@]1(C#N)CC[C@@H](C)C1 70644564 343515436 /nfs/dbraw/zinc/51/54/36/343515436.db2.gz XLHYDPPWIADLDK-NXEZZACHSA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CC[C@@H](C)C1 70644570 343515443 /nfs/dbraw/zinc/51/54/43/343515443.db2.gz XOXVLLCMUVJNMH-NXEZZACHSA-N 1 2 166.268 2.067 10 30 AEEELO CCC[NH2+][C@@]1(C#N)CC[C@H](C)C1 70644563 343515462 /nfs/dbraw/zinc/51/54/62/343515462.db2.gz XLHYDPPWIADLDK-UWVGGRQHSA-N 1 2 166.268 2.068 10 30 AEEELO CCC[NH2+][C@@]1(C#N)CC[C@@H](C)C1 70644565 343515493 /nfs/dbraw/zinc/51/54/93/343515493.db2.gz XLHYDPPWIADLDK-ZJUUUORDSA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CC[C@H](C)C1 70644571 343515500 /nfs/dbraw/zinc/51/55/00/343515500.db2.gz XOXVLLCMUVJNMH-VHSXEESVSA-N 1 2 166.268 2.067 10 30 AEEELO CCC[NH2+][C@]1(C#N)CC[C@H](C)C1 70644562 343515515 /nfs/dbraw/zinc/51/55/15/343515515.db2.gz XLHYDPPWIADLDK-VHSXEESVSA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CC[C@H](C)C1 70644573 343515578 /nfs/dbraw/zinc/51/55/78/343515578.db2.gz XOXVLLCMUVJNMH-UWVGGRQHSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@@H]1CC[C@@](C#N)([NH2+]CC2CC2)C1 70644698 343516069 /nfs/dbraw/zinc/51/60/69/343516069.db2.gz JZXRPGCABDVRHP-MWLCHTKSSA-N 1 2 178.279 2.068 10 30 AEEELO CC[C@@H]1CC[C@](C#N)([NH2+]C2CC2)C1 70644576 343516076 /nfs/dbraw/zinc/51/60/76/343516076.db2.gz FJBSMDWPZFWZNG-KOLCDFICSA-N 1 2 178.279 2.211 10 30 AEEELO CC[C@H]1CC[C@@](C#N)([NH2+]C2CC2)C1 70644575 343516083 /nfs/dbraw/zinc/51/60/83/343516083.db2.gz FJBSMDWPZFWZNG-GXSJLCMTSA-N 1 2 178.279 2.211 10 30 AEEELO CC[C@H]1CC[C@](C#N)([NH2+]C2CC2)C1 70644577 343516180 /nfs/dbraw/zinc/51/61/80/343516180.db2.gz FJBSMDWPZFWZNG-ONGXEEELSA-N 1 2 178.279 2.211 10 30 AEEELO C[NH+](C)C1(C#N)CCC(C)(C)CC1 70654645 343520373 /nfs/dbraw/zinc/52/03/73/343520373.db2.gz DUHFAHNJQIPSJJ-UHFFFAOYSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CC[C@@](C#N)([NH+](C)C)C1 70766185 343529394 /nfs/dbraw/zinc/52/93/94/343529394.db2.gz IDROIPOYNQQMGN-VHSXEESVSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H]1CC[C@](C#N)([NH+](C)C)C1 70766192 343529411 /nfs/dbraw/zinc/52/94/11/343529411.db2.gz IDROIPOYNQQMGN-UWVGGRQHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H]1CC[C@](C#N)([NH+](C)C)C1 70766188 343529588 /nfs/dbraw/zinc/52/95/88/343529588.db2.gz IDROIPOYNQQMGN-ZJUUUORDSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H]1CC[C@@](C#N)([NH+](C)C)C1 70766183 343529693 /nfs/dbraw/zinc/52/96/93/343529693.db2.gz IDROIPOYNQQMGN-NXEZZACHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H]1CCC[C@@H]1C 70829734 343534279 /nfs/dbraw/zinc/53/42/79/343534279.db2.gz WKOUKILGKNDWHK-AEJSXWLSSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H]1CCC[C@@H]1C 70829722 343534510 /nfs/dbraw/zinc/53/45/10/343534510.db2.gz WKOUKILGKNDWHK-IVZWLZJFSA-N 1 2 166.268 2.067 10 30 AEEELO Cc1cc(C[C@@H](C)C=O)cc(C)[nH+]1 79045393 343586230 /nfs/dbraw/zinc/58/62/30/343586230.db2.gz VVIHKIWJTQVWGG-MRVPVSSYSA-N 1 2 177.247 2.076 10 30 AEEELO Cc1cc(C[C@H](C)C=O)cc(C)[nH+]1 79045403 343586446 /nfs/dbraw/zinc/58/64/46/343586446.db2.gz VVIHKIWJTQVWGG-QMMMGPOBSA-N 1 2 177.247 2.076 10 30 AEEELO CC[N@@H+](CC#N)CCCC(C)(C)C#N 83641207 343622343 /nfs/dbraw/zinc/62/23/43/343622343.db2.gz HDPBBFBWFOMGIH-UHFFFAOYSA-N 1 2 193.294 2.162 10 30 AEEELO CC[N@H+](CC#N)CCCC(C)(C)C#N 83641207 343622346 /nfs/dbraw/zinc/62/23/46/343622346.db2.gz HDPBBFBWFOMGIH-UHFFFAOYSA-N 1 2 193.294 2.162 10 30 AEEELO CC(C)n1cc[nH+]c1[C@H](C)S 95088201 343680207 /nfs/dbraw/zinc/68/02/07/343680207.db2.gz PHOUEZBUSVOXFH-ZETCQYMHSA-N 1 2 170.281 2.455 10 30 AEEELO C[C@H](S)c1[nH+]ccn1C1CC1 95089571 343680566 /nfs/dbraw/zinc/68/05/66/343680566.db2.gz JWIWDXINCDFODS-LURJTMIESA-N 1 2 168.265 2.209 10 30 AEEELO CC(C)CC[N@@H+](C1CC1)[C@H](C)C#N 109475761 343753362 /nfs/dbraw/zinc/75/33/62/343753362.db2.gz GBPQVOTZGSLXPP-SNVBAGLBSA-N 1 2 180.295 2.409 10 30 AEEELO CC(C)CC[N@H+](C1CC1)[C@H](C)C#N 109475761 343753366 /nfs/dbraw/zinc/75/33/66/343753366.db2.gz GBPQVOTZGSLXPP-SNVBAGLBSA-N 1 2 180.295 2.409 10 30 AEEELO CC(C)CC[N@@H+](C1CC1)[C@@H](C)C#N 109475758 343753371 /nfs/dbraw/zinc/75/33/71/343753371.db2.gz GBPQVOTZGSLXPP-JTQLQIEISA-N 1 2 180.295 2.409 10 30 AEEELO CC(C)CC[N@H+](C1CC1)[C@@H](C)C#N 109475758 343753372 /nfs/dbraw/zinc/75/33/72/343753372.db2.gz GBPQVOTZGSLXPP-JTQLQIEISA-N 1 2 180.295 2.409 10 30 AEEELO CSCC[N@H+](CC#N)C1CCCC1 125296411 343790459 /nfs/dbraw/zinc/79/04/59/343790459.db2.gz DZBBXNOIIRZSQY-UHFFFAOYSA-N 1 2 198.335 2.118 10 30 AEEELO CSCC[N@@H+](CC#N)C1CCCC1 125296411 343790460 /nfs/dbraw/zinc/79/04/60/343790460.db2.gz DZBBXNOIIRZSQY-UHFFFAOYSA-N 1 2 198.335 2.118 10 30 AEEELO C=CC[C@@H](C)Nc1cc[nH+]c(C)n1 127195661 343806722 /nfs/dbraw/zinc/80/67/22/343806722.db2.gz ABDOPBHFVBBJFD-MRVPVSSYSA-N 1 2 177.251 2.162 10 30 AEEELO C=CC[C@H](C)Nc1cc[nH+]c(C)n1 127195407 343806825 /nfs/dbraw/zinc/80/68/25/343806825.db2.gz ABDOPBHFVBBJFD-QMMMGPOBSA-N 1 2 177.251 2.162 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H]1CCC(C)(C)C1 129002695 343842575 /nfs/dbraw/zinc/84/25/75/343842575.db2.gz GSOUNWQZTAZRRQ-IUCAKERBSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@H](C#N)[NH2+][C@@H]1CCC(C)(C)C1 129002503 343842646 /nfs/dbraw/zinc/84/26/46/343842646.db2.gz GSOUNWQZTAZRRQ-RKDXNWHRSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+][C@@H]1CCC(C)(C)C1 129002305 343842796 /nfs/dbraw/zinc/84/27/96/343842796.db2.gz GSOUNWQZTAZRRQ-DTWKUNHWSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@H](C#N)[NH2+][C@H]1CCC(C)(C)C1 129002927 343842819 /nfs/dbraw/zinc/84/28/19/343842819.db2.gz GSOUNWQZTAZRRQ-BDAKNGLRSA-N 1 2 166.268 2.067 10 30 AEEELO N#C[C@@H]1CCC[N@H+](Cc2ccoc2)C1 130065308 343861283 /nfs/dbraw/zinc/86/12/83/343861283.db2.gz FRTFHHSMKNNCBV-JTQLQIEISA-N 1 2 190.246 2.015 10 30 AEEELO N#C[C@@H]1CCC[N@@H+](Cc2ccoc2)C1 130065308 343861287 /nfs/dbraw/zinc/86/12/87/343861287.db2.gz FRTFHHSMKNNCBV-JTQLQIEISA-N 1 2 190.246 2.015 10 30 AEEELO N#C[C@H]1CCC[N@H+](Cc2ccoc2)C1 130065108 343861462 /nfs/dbraw/zinc/86/14/62/343861462.db2.gz FRTFHHSMKNNCBV-SNVBAGLBSA-N 1 2 190.246 2.015 10 30 AEEELO N#C[C@H]1CCC[N@@H+](Cc2ccoc2)C1 130065108 343861464 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C[C@H]1C[C@@H](C)C[C@](C#N)([NH2+]C2CC2)C1 252180697 344889937 /nfs/dbraw/zinc/88/99/37/344889937.db2.gz SVYQKHXMLMTNJP-IAZYJMLFSA-N 1 2 192.306 2.457 10 30 AEEELO C[C@H](C#N)[NH2+]C[C@@H]1CCCC[C@H]1C 252200275 344891355 /nfs/dbraw/zinc/89/13/55/344891355.db2.gz TXJVLUBXRVUNKE-MXWKQRLJSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H](C#N)[NH2+]C[C@H]1CCCC[C@H]1C 252200274 344891394 /nfs/dbraw/zinc/89/13/94/344891394.db2.gz TXJVLUBXRVUNKE-GMTAPVOTSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H](C#N)[NH2+][C@H]1CCCCC[C@H]1C 252219387 344893449 /nfs/dbraw/zinc/89/34/49/344893449.db2.gz YPYRIPGKKGMWML-MXWKQRLJSA-N 1 2 180.295 2.457 10 30 AEEELO CCC[C@@H]1CC[N@@H+]([C@H](C)C#N)C1 252878428 344917870 /nfs/dbraw/zinc/91/78/70/344917870.db2.gz XEYCTRXESOFMHU-NXEZZACHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H](C#N)[N@@H+]1CC[C@@H](C)[C@H](C)C1 253067723 344926156 /nfs/dbraw/zinc/92/61/56/344926156.db2.gz KFLZMJAMCITSDX-GMTAPVOTSA-N 1 2 180.295 2.266 10 30 AEEELO CC[C@H](C#N)[N@H+]1CC[C@@H](C)[C@H](C)C1 253067723 344926159 /nfs/dbraw/zinc/92/61/59/344926159.db2.gz KFLZMJAMCITSDX-GMTAPVOTSA-N 1 2 180.295 2.266 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H]1CC[C@H](C)CC1 253137978 344928250 /nfs/dbraw/zinc/92/82/50/344928250.db2.gz UVDOZXHOUBVRGI-GUBZILKMSA-N 1 2 166.268 2.067 10 30 AEEELO C[N@@H+](CC#N)CCC1CCCCC1 258674091 344945058 /nfs/dbraw/zinc/94/50/58/344945058.db2.gz ALIFUTKXEBYTGH-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO C[N@H+](CC#N)CCC1CCCCC1 258674091 344945060 /nfs/dbraw/zinc/94/50/60/344945060.db2.gz ALIFUTKXEBYTGH-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO C[NH2+][C@H](C#N)[C@H]1CC(C)=C[C@H](C)C1 300011313 344962040 /nfs/dbraw/zinc/96/20/40/344962040.db2.gz IXPLXRHUZDKZBI-JMJZKYOTSA-N 1 2 178.279 2.090 10 30 AEEELO C[NH2+][C@H](C#N)[C@@H]1CC(C)=C[C@H](C)C1 300011311 344962186 /nfs/dbraw/zinc/96/21/86/344962186.db2.gz IXPLXRHUZDKZBI-INTQDDNPSA-N 1 2 178.279 2.090 10 30 AEEELO CC[C@H](C)[NH2+][C@@]1(C#N)CCS[C@H]1C 300351637 344974626 /nfs/dbraw/zinc/97/46/26/344974626.db2.gz CBZVSZLXJLASOZ-LPEHRKFASA-N 1 2 198.335 2.162 10 30 AEEELO CC[C@H](C)[NH2+][C@]1(C#N)CCS[C@H]1C 300351636 344974756 /nfs/dbraw/zinc/97/47/56/344974756.db2.gz CBZVSZLXJLASOZ-GUBZILKMSA-N 1 2 198.335 2.162 10 30 AEEELO CC[N@@H+](CC#N)CCC1CCCC1 300716759 344982782 /nfs/dbraw/zinc/98/27/82/344982782.db2.gz FPLZTBAANRVHJV-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO CC[N@H+](CC#N)CCC1CCCC1 300716759 344982784 /nfs/dbraw/zinc/98/27/84/344982784.db2.gz FPLZTBAANRVHJV-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO CC(C)C[C@@H](C)C[N@H+](C)CC#N 300837785 345004083 /nfs/dbraw/zinc/00/40/83/345004083.db2.gz CTOJHFCITNWDSA-SNVBAGLBSA-N 1 2 168.284 2.124 10 30 AEEELO CC(C)C[C@@H](C)C[N@@H+](C)CC#N 300837785 345004087 /nfs/dbraw/zinc/00/40/87/345004087.db2.gz CTOJHFCITNWDSA-SNVBAGLBSA-N 1 2 168.284 2.124 10 30 AEEELO CC(C)C[C@H](C)C[N@H+](C)CC#N 300837783 345004282 /nfs/dbraw/zinc/00/42/82/345004282.db2.gz CTOJHFCITNWDSA-JTQLQIEISA-N 1 2 168.284 2.124 10 30 AEEELO CC(C)C[C@H](C)C[N@@H+](C)CC#N 300837783 345004286 /nfs/dbraw/zinc/00/42/86/345004286.db2.gz CTOJHFCITNWDSA-JTQLQIEISA-N 1 2 168.284 2.124 10 30 AEEELO C[NH2+][C@@H](C#N)C1CCCCCCC1 300845317 345004636 /nfs/dbraw/zinc/00/46/36/345004636.db2.gz KSKZIKOQPQBGQP-NSHDSACASA-N 1 2 180.295 2.458 10 30 AEEELO C[NH2+][C@H](C#N)C1CCCCCCC1 300845316 345004937 /nfs/dbraw/zinc/00/49/37/345004937.db2.gz KSKZIKOQPQBGQP-LLVKDONJSA-N 1 2 180.295 2.458 10 30 AEEELO CS[C@H]1CCC[N@@H+]([C@H](C)C#N)CC1 300869650 345007546 /nfs/dbraw/zinc/00/75/46/345007546.db2.gz QKVBPKLFCOBYQE-ZJUUUORDSA-N 1 2 198.335 2.116 10 30 AEEELO CS[C@H]1CCC[N@H+]([C@H](C)C#N)CC1 300869650 345007548 /nfs/dbraw/zinc/00/75/48/345007548.db2.gz QKVBPKLFCOBYQE-ZJUUUORDSA-N 1 2 198.335 2.116 10 30 AEEELO CS[C@@H]1CCC[N@@H+]([C@@H](C)C#N)CC1 300869649 345007594 /nfs/dbraw/zinc/00/75/94/345007594.db2.gz QKVBPKLFCOBYQE-VHSXEESVSA-N 1 2 198.335 2.116 10 30 AEEELO CS[C@@H]1CCC[N@H+]([C@@H](C)C#N)CC1 300869649 345007596 /nfs/dbraw/zinc/00/75/96/345007596.db2.gz QKVBPKLFCOBYQE-VHSXEESVSA-N 1 2 198.335 2.116 10 30 AEEELO CS[C@@H]1CCC[N@@H+]([C@H](C)C#N)CC1 300869647 345007718 /nfs/dbraw/zinc/00/77/18/345007718.db2.gz QKVBPKLFCOBYQE-NXEZZACHSA-N 1 2 198.335 2.116 10 30 AEEELO CS[C@@H]1CCC[N@H+]([C@H](C)C#N)CC1 300869647 345007720 /nfs/dbraw/zinc/00/77/20/345007720.db2.gz QKVBPKLFCOBYQE-NXEZZACHSA-N 1 2 198.335 2.116 10 30 AEEELO C#C[C@@H](Nc1cccc[nH+]1)C(C)C 300885788 345009185 /nfs/dbraw/zinc/00/91/85/345009185.db2.gz STHFQMVUVNXFSA-SNVBAGLBSA-N 1 2 174.247 2.151 10 30 AEEELO C#C[C@H](Nc1cccc[nH+]1)C(C)C 300885787 345009326 /nfs/dbraw/zinc/00/93/26/345009326.db2.gz STHFQMVUVNXFSA-JTQLQIEISA-N 1 2 174.247 2.151 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@H]1CCC1(C)C 306148011 345036167 /nfs/dbraw/zinc/03/61/67/345036167.db2.gz AMTGFKFRIHMPFZ-IUCAKERBSA-N 1 2 166.268 2.067 10 30 AEEELO CCC(C#N)(CC)[NH+]1CC(C)(C)C1 306148048 345036188 /nfs/dbraw/zinc/03/61/88/345036188.db2.gz AZMJWELKTMJEKV-UHFFFAOYSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H]1CCC1(C)C 306148009 345036220 /nfs/dbraw/zinc/03/62/20/345036220.db2.gz AMTGFKFRIHMPFZ-DTWKUNHWSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H]1CCC1(C)C 306148007 345036269 /nfs/dbraw/zinc/03/62/69/345036269.db2.gz AMTGFKFRIHMPFZ-BDAKNGLRSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H]1CCC1(C)C 306148013 345036425 /nfs/dbraw/zinc/03/64/25/345036425.db2.gz AMTGFKFRIHMPFZ-RKDXNWHRSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@H](C#N)[NH2+][C@H]1CC2CCC1CC2 306149257 345038322 /nfs/dbraw/zinc/03/83/22/345038322.db2.gz DCZCHQQSBORRFH-SFXRXQKFSA-N 1 2 178.279 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H]1CC2CCC1CC2 306149249 345038374 /nfs/dbraw/zinc/03/83/74/345038374.db2.gz DCZCHQQSBORRFH-PMUOWJKOSA-N 1 2 178.279 2.067 10 30 AEEELO C[C@H](C#N)[NH2+][C@@H]1CC2CCC1CC2 306149237 345038481 /nfs/dbraw/zinc/03/84/81/345038481.db2.gz DCZCHQQSBORRFH-AGVGLQIMSA-N 1 2 178.279 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+][C@@H]1CC2CCC1CC2 306149243 345038565 /nfs/dbraw/zinc/03/85/65/345038565.db2.gz DCZCHQQSBORRFH-IDWGSYCQSA-N 1 2 178.279 2.067 10 30 AEEELO C=C(CC)CNc1cc[nH+]c(C)n1 306152261 345042714 /nfs/dbraw/zinc/04/27/14/345042714.db2.gz AFHBFMOXAGZSEJ-UHFFFAOYSA-N 1 2 177.251 2.163 10 30 AEEELO CC(C)C1CCC([C@H]([NH3+])C#N)CC1 306153073 345043821 /nfs/dbraw/zinc/04/38/21/345043821.db2.gz HKSSOHNXZORKBR-VQXHTEKXSA-N 1 2 180.295 2.300 10 30 AEEELO C[C@H](C#N)[NH+]1CCC(C2CC2)CC1 306153789 345043982 /nfs/dbraw/zinc/04/39/82/345043982.db2.gz BALVSPDEHWCBPI-SECBINFHSA-N 1 2 178.279 2.020 10 30 AEEELO C[C@@H](C#N)[NH+]1CCC(C2CC2)CC1 306153792 345044493 /nfs/dbraw/zinc/04/44/93/345044493.db2.gz BALVSPDEHWCBPI-VIFPVBQESA-N 1 2 178.279 2.020 10 30 AEEELO C[N@H+](CC#N)CC1(C)CCCCC1 306154451 345045343 /nfs/dbraw/zinc/04/53/43/345045343.db2.gz BGEOSXWITZDOIG-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO C=C(c1ccc(N)[nH+]c1)C(F)(F)F 306159138 345049275 /nfs/dbraw/zinc/04/92/75/345049275.db2.gz OYURFPZSZHKXDJ-UHFFFAOYSA-N 1 2 188.152 2.239 10 30 AEEELO CCC[C@@H](C)[C@@]1(C#N)CCCC[NH2+]1 306162094 345052937 /nfs/dbraw/zinc/05/29/37/345052937.db2.gz RUIPRVFPVPRMNF-MNOVXSKESA-N 1 2 180.295 2.458 10 30 AEEELO CCC[C@H](C)[C@]1(C#N)CCCC[NH2+]1 306162101 345052939 /nfs/dbraw/zinc/05/29/39/345052939.db2.gz RUIPRVFPVPRMNF-WDEREUQCSA-N 1 2 180.295 2.458 10 30 AEEELO CCC[C@H](C)[C@@]1(C#N)CCCC[NH2+]1 306162098 345053130 /nfs/dbraw/zinc/05/31/30/345053130.db2.gz RUIPRVFPVPRMNF-QWRGUYRKSA-N 1 2 180.295 2.458 10 30 AEEELO CCC[C@@H](C)[C@]1(C#N)CCCC[NH2+]1 306162090 345053179 /nfs/dbraw/zinc/05/31/79/345053179.db2.gz RUIPRVFPVPRMNF-GHMZBOCLSA-N 1 2 180.295 2.458 10 30 AEEELO CC(C)(C#N)[NH+]1CCC2(CC1)CC2 306164388 345055715 /nfs/dbraw/zinc/05/57/15/345055715.db2.gz SRNVTBZKCCYVBJ-UHFFFAOYSA-N 1 2 178.279 2.165 10 30 AEEELO CO/[NH+]=C(/C)c1ccc(N)cc1Cl 306185789 345076123 /nfs/dbraw/zinc/07/61/23/345076123.db2.gz NBAQFXAAPOPTKD-SDQBBNPISA-N 1 2 198.653 2.293 10 30 AEEELO COc1cc[nH+]cc1CC(C)(C)C#N 306187929 345078493 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/nfs/dbraw/zinc/54/55/44/345545544.db2.gz ZXVMMERTWPDFKR-ILDUYXDCSA-N 1 2 178.279 2.068 10 30 AEEELO CC[NH2+][C@@]1(C#N)CC2CCC1CC2 306684414 345545591 /nfs/dbraw/zinc/54/55/91/345545591.db2.gz ZXVMMERTWPDFKR-VQXHTEKXSA-N 1 2 178.279 2.068 10 30 AEEELO N#C[C@H]1CC[C@H](Nc2cccc[nH+]2)C1 306729703 345578435 /nfs/dbraw/zinc/57/84/35/345578435.db2.gz OUFPKHWOQZQLJF-UWVGGRQHSA-N 1 2 187.246 2.186 10 30 AEEELO N#C[C@H]1CC[C@@H](Nc2cccc[nH+]2)C1 306729704 345578734 /nfs/dbraw/zinc/57/87/34/345578734.db2.gz OUFPKHWOQZQLJF-VHSXEESVSA-N 1 2 187.246 2.186 10 30 AEEELO N#C[C@@H]1CC[C@@H](Nc2cccc[nH+]2)C1 306729702 345578742 /nfs/dbraw/zinc/57/87/42/345578742.db2.gz OUFPKHWOQZQLJF-NXEZZACHSA-N 1 2 187.246 2.186 10 30 AEEELO CC1CCC(C)([NH2+]CC#N)CC1 306757366 345594229 /nfs/dbraw/zinc/59/42/29/345594229.db2.gz NFNSVKIPHWBBNI-UHFFFAOYSA-N 1 2 166.268 2.068 10 30 AEEELO C[NH2+][C@@H](C#N)C1(C)CCCCCC1 306773257 345605536 /nfs/dbraw/zinc/60/55/36/345605536.db2.gz UICDUEQFZIAJJK-JTQLQIEISA-N 1 2 180.295 2.458 10 30 AEEELO C[NH2+][C@H](C#N)C1(C)CCCCCC1 306773258 345605758 /nfs/dbraw/zinc/60/57/58/345605758.db2.gz UICDUEQFZIAJJK-SNVBAGLBSA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@@](C)(C#N)[NH+]1CC(C(C)C)C1 306781493 345610009 /nfs/dbraw/zinc/61/00/09/345610009.db2.gz FFQRRLKBDYRQQH-NSHDSACASA-N 1 2 180.295 2.266 10 30 AEEELO CC[C@](C)(C#N)[NH+]1CC(C(C)C)C1 306781491 345610021 /nfs/dbraw/zinc/61/00/21/345610021.db2.gz FFQRRLKBDYRQQH-LLVKDONJSA-N 1 2 180.295 2.266 10 30 AEEELO CC(C)C[NH2+]C1(C#N)CC(C)(C)C1 306791657 345618198 /nfs/dbraw/zinc/61/81/98/345618198.db2.gz YNAQNMGSWUURJQ-UHFFFAOYSA-N 1 2 180.295 2.314 10 30 AEEELO CCn1c[nH+]c(C2=CC(=O)CCC2)c1 306822630 345637286 /nfs/dbraw/zinc/63/72/86/345637286.db2.gz NOAJVUJCOGREOL-UHFFFAOYSA-N 1 2 190.246 2.039 10 30 AEEELO Cc1cc(C2=CCCC2=O)cc(C)[nH+]1 306822654 345637299 /nfs/dbraw/zinc/63/72/99/345637299.db2.gz NRDWVZRDJVDISD-UHFFFAOYSA-N 1 2 187.242 2.445 10 30 AEEELO CC(C)(C#N)[NH2+][C@@H]1CCCC1(C)C 306826214 345640545 /nfs/dbraw/zinc/64/05/45/345640545.db2.gz ZEMYACOOMZFSQD-SECBINFHSA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)(C#N)[NH2+][C@H]1CCCC1(C)C 306826215 345640705 /nfs/dbraw/zinc/64/07/05/345640705.db2.gz ZEMYACOOMZFSQD-VIFPVBQESA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)C[NH2+][C@@]1(C#N)CCC1(C)C 306836549 345647591 /nfs/dbraw/zinc/64/75/91/345647591.db2.gz TXTLYIDYOYXPGB-LLVKDONJSA-N 1 2 180.295 2.314 10 30 AEEELO CC(C)C[NH2+][C@]1(C#N)CCC1(C)C 306836556 345647668 /nfs/dbraw/zinc/64/76/68/345647668.db2.gz TXTLYIDYOYXPGB-NSHDSACASA-N 1 2 180.295 2.314 10 30 AEEELO C=C(C)[C@@H](O)c1cc(C)[nH+]c(C)c1 306862099 345665171 /nfs/dbraw/zinc/66/51/71/345665171.db2.gz GDFNIOZCNGTNCI-LLVKDONJSA-N 1 2 177.247 2.308 10 30 AEEELO C=C(C)[C@H](O)c1cc(C)[nH+]c(C)c1 306862100 345665326 /nfs/dbraw/zinc/66/53/26/345665326.db2.gz GDFNIOZCNGTNCI-NSHDSACASA-N 1 2 177.247 2.308 10 30 AEEELO CC[C@H](C)C[C@]1(C#N)CCCC[NH2+]1 306866064 345667372 /nfs/dbraw/zinc/66/73/72/345667372.db2.gz MZESFWYYCZRKHO-QWRGUYRKSA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@@H](C)C[C@@]1(C#N)CCCC[NH2+]1 306866062 345667483 /nfs/dbraw/zinc/66/74/83/345667483.db2.gz MZESFWYYCZRKHO-GHMZBOCLSA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@@H](C)C[C@]1(C#N)CCCC[NH2+]1 306866063 345667597 /nfs/dbraw/zinc/66/75/97/345667597.db2.gz MZESFWYYCZRKHO-MNOVXSKESA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@H](C)C[C@@]1(C#N)CCCC[NH2+]1 306866065 345667640 /nfs/dbraw/zinc/66/76/40/345667640.db2.gz MZESFWYYCZRKHO-WDEREUQCSA-N 1 2 180.295 2.458 10 30 AEEELO C[C@@H](C#N)[NH2+]C[C@H]1CCCC1(C)C 306877816 345674205 /nfs/dbraw/zinc/67/42/05/345674205.db2.gz ICTXOVWAASRQGR-VHSXEESVSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H](C#N)[NH2+]C[C@@H]1CCCC1(C)C 306877819 345674260 /nfs/dbraw/zinc/67/42/60/345674260.db2.gz ICTXOVWAASRQGR-ZJUUUORDSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@@H](C#N)[NH2+]C[C@@H]1CCCC1(C)C 306877814 345674427 /nfs/dbraw/zinc/67/44/27/345674427.db2.gz ICTXOVWAASRQGR-UWVGGRQHSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H](C#N)[NH2+]C[C@H]1CCCC1(C)C 306877807 345674527 /nfs/dbraw/zinc/67/45/27/345674527.db2.gz ICTXOVWAASRQGR-NXEZZACHSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H](C#N)[NH2+]CC1CCCCCC1 306879285 345675456 /nfs/dbraw/zinc/67/54/56/345675456.db2.gz JKPWNECHHUHHSH-SNVBAGLBSA-N 1 2 180.295 2.458 10 30 AEEELO C[C@@H](C#N)[NH2+]CC1CCCCCC1 306879284 345675757 /nfs/dbraw/zinc/67/57/57/345675757.db2.gz JKPWNECHHUHHSH-JTQLQIEISA-N 1 2 180.295 2.458 10 30 AEEELO CC#CC[NH2+][C@H]1CCCCC1(F)F 306905865 345693715 /nfs/dbraw/zinc/69/37/15/345693715.db2.gz LTMWMHKRWVUQEX-VIFPVBQESA-N 1 2 187.233 2.177 10 30 AEEELO N#CCC1(CNc2cccc[nH+]2)CC1 306932143 345705314 /nfs/dbraw/zinc/70/53/14/345705314.db2.gz CLTQRSVTJDMMCZ-UHFFFAOYSA-N 1 2 187.246 2.187 10 30 AEEELO CCCN(C)c1cc(C)[nH+]cc1C#N 306941939 345710083 /nfs/dbraw/zinc/71/00/83/345710083.db2.gz HYYAFAVDPCADHQ-UHFFFAOYSA-N 1 2 189.262 2.108 10 30 AEEELO CC[C@@H]1CCCC[C@@H]1[C@@H]([NH3+])C#N 306945752 345711778 /nfs/dbraw/zinc/71/17/78/345711778.db2.gz LHKMWOQBGGBYRG-UTLUCORTSA-N 1 2 166.268 2.054 10 30 AEEELO C#C[C@](C)(CC)Nc1cccc[nH+]1 306945587 345711785 /nfs/dbraw/zinc/71/17/85/345711785.db2.gz KPEIXCVWUNBAGW-LLVKDONJSA-N 1 2 174.247 2.295 10 30 AEEELO CC[C@@H]1CCCC[C@H]1[C@H]([NH3+])C#N 306945751 345711846 /nfs/dbraw/zinc/71/18/46/345711846.db2.gz LHKMWOQBGGBYRG-OPRDCNLKSA-N 1 2 166.268 2.054 10 30 AEEELO C#C[C@@](C)(CC)Nc1cccc[nH+]1 306945588 345711873 /nfs/dbraw/zinc/71/18/73/345711873.db2.gz KPEIXCVWUNBAGW-NSHDSACASA-N 1 2 174.247 2.295 10 30 AEEELO CC[C@@H]1CCCC[C@H]1[C@@H]([NH3+])C#N 306945749 345711887 /nfs/dbraw/zinc/71/18/87/345711887.db2.gz LHKMWOQBGGBYRG-BBBLOLIVSA-N 1 2 166.268 2.054 10 30 AEEELO CC[C@@H]1CCCC[C@@H]1[C@H]([NH3+])C#N 306945750 345711937 /nfs/dbraw/zinc/71/19/37/345711937.db2.gz LHKMWOQBGGBYRG-KXUCPTDWSA-N 1 2 166.268 2.054 10 30 AEEELO Cc1cc(NC(C)C)c(C#N)c[nH+]1 306945861 345712127 /nfs/dbraw/zinc/71/21/27/345712127.db2.gz KRJOYHFLFVWVEM-UHFFFAOYSA-N 1 2 175.235 2.082 10 30 AEEELO CCCNc1cc(C)[nH+]cc1C#N 306954163 345716752 /nfs/dbraw/zinc/71/67/52/345716752.db2.gz NPBLAMNVGBOWBY-UHFFFAOYSA-N 1 2 175.235 2.084 10 30 AEEELO C/C=C/CNc1cc(C)[nH+]cc1C#N 306972795 345727288 /nfs/dbraw/zinc/72/72/88/345727288.db2.gz UVPMNERBQPBPCZ-ONEGZZNKSA-N 1 2 187.246 2.250 10 30 AEEELO C[C@@H](C#N)[NH2+]C1CCC(F)(F)CC1 307029815 345765636 /nfs/dbraw/zinc/76/56/36/345765636.db2.gz CSNBKVNTQSPAOZ-ZETCQYMHSA-N 1 2 188.221 2.066 10 30 AEEELO C[C@H](C#N)[NH2+]C1CCC(F)(F)CC1 307029813 345765814 /nfs/dbraw/zinc/76/58/14/345765814.db2.gz CSNBKVNTQSPAOZ-SSDOTTSWSA-N 1 2 188.221 2.066 10 30 AEEELO CC(C)[C@H](C)[C@@]1(C#N)CCCC[NH2+]1 307040478 345772191 /nfs/dbraw/zinc/77/21/91/345772191.db2.gz JHNLFHFHYCLNAD-QWRGUYRKSA-N 1 2 180.295 2.314 10 30 AEEELO CC(C)[C@@H](C)[C@]1(C#N)CCCC[NH2+]1 307040476 345772258 /nfs/dbraw/zinc/77/22/58/345772258.db2.gz JHNLFHFHYCLNAD-GHMZBOCLSA-N 1 2 180.295 2.314 10 30 AEEELO CC(C)[C@@H](C)[C@@]1(C#N)CCCC[NH2+]1 307040477 345772322 /nfs/dbraw/zinc/77/23/22/345772322.db2.gz JHNLFHFHYCLNAD-MNOVXSKESA-N 1 2 180.295 2.314 10 30 AEEELO CC(C)[C@H](C)[C@]1(C#N)CCCC[NH2+]1 307040479 345772659 /nfs/dbraw/zinc/77/26/59/345772659.db2.gz JHNLFHFHYCLNAD-WDEREUQCSA-N 1 2 180.295 2.314 10 30 AEEELO CC[NH2+][C@]1(C#N)CCCC12CCC2 307072628 345793378 /nfs/dbraw/zinc/79/33/78/345793378.db2.gz IQBCFPPBWDCJSI-NSHDSACASA-N 1 2 178.279 2.212 10 30 AEEELO CC[NH2+][C@@]1(C#N)CCCC12CCC2 307072627 345793481 /nfs/dbraw/zinc/79/34/81/345793481.db2.gz IQBCFPPBWDCJSI-LLVKDONJSA-N 1 2 178.279 2.212 10 30 AEEELO Cc1c[nH+]c(CCS)c(C)c1 307095654 345806839 /nfs/dbraw/zinc/80/68/39/345806839.db2.gz CVILCXCCGYSGME-UHFFFAOYSA-N 1 2 167.277 2.171 10 30 AEEELO C#CCNc1[nH+]ccc2ccsc12 307127760 345825608 /nfs/dbraw/zinc/82/56/08/345825608.db2.gz CNNHUUQCSZULAT-UHFFFAOYSA-N 1 2 188.255 2.341 10 30 AEEELO CC1([C@H]([NH3+])C#N)CCCCCC1 307145064 345838083 /nfs/dbraw/zinc/83/80/83/345838083.db2.gz AUALFFXIIMBXHQ-SECBINFHSA-N 1 2 166.268 2.198 10 30 AEEELO CC1([C@@H]([NH3+])C#N)CCCCCC1 307145065 345838208 /nfs/dbraw/zinc/83/82/08/345838208.db2.gz AUALFFXIIMBXHQ-VIFPVBQESA-N 1 2 166.268 2.198 10 30 AEEELO CC(C)C[NH2+][C@]1(C#N)CCC[C@@H]2C[C@@H]21 307145675 345838790 /nfs/dbraw/zinc/83/87/90/345838790.db2.gz NCCAVXMJLMCALU-WOPDTQHZSA-N 1 2 192.306 2.314 10 30 AEEELO CC(C)C[NH2+][C@]1(C#N)CCC[C@H]2C[C@H]21 307145673 345839000 /nfs/dbraw/zinc/83/90/00/345839000.db2.gz NCCAVXMJLMCALU-TUAOUCFPSA-N 1 2 192.306 2.314 10 30 AEEELO C[C@H]1CCCC[C@@H]1[NH2+]C(C)(C)C#N 307209463 345892578 /nfs/dbraw/zinc/89/25/78/345892578.db2.gz PFVYCUQHRMWSKB-UWVGGRQHSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@@H]1CCCC[C@H]1[NH2+]C(C)(C)C#N 307209457 345892580 /nfs/dbraw/zinc/89/25/80/345892580.db2.gz PFVYCUQHRMWSKB-NXEZZACHSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@H]1CCCC[C@H]1[NH2+]C(C)(C)C#N 307209471 345892808 /nfs/dbraw/zinc/89/28/08/345892808.db2.gz PFVYCUQHRMWSKB-VHSXEESVSA-N 1 2 180.295 2.457 10 30 AEEELO C[C@@H]1CCCC[C@@H]1[NH2+]C(C)(C)C#N 307209489 345892883 /nfs/dbraw/zinc/89/28/83/345892883.db2.gz PFVYCUQHRMWSKB-ZJUUUORDSA-N 1 2 180.295 2.457 10 30 AEEELO C[NH2+][C@@]1(C#N)CCCC12CCCC2 307223684 345902196 /nfs/dbraw/zinc/90/21/96/345902196.db2.gz ZXYONTJUQOFFFQ-LLVKDONJSA-N 1 2 178.279 2.212 10 30 AEEELO C[NH2+][C@]1(C#N)CCCC12CCCC2 307223685 345902353 /nfs/dbraw/zinc/90/23/53/345902353.db2.gz ZXYONTJUQOFFFQ-NSHDSACASA-N 1 2 178.279 2.212 10 30 AEEELO Cc1cc(N[C@@H]2C[C@H]2C)c(C#N)c[nH+]1 307229899 345907271 /nfs/dbraw/zinc/90/72/71/345907271.db2.gz AKUWTMDPXRCYIT-GMSGAONNSA-N 1 2 187.246 2.082 10 30 AEEELO Cc1cc(N[C@H]2C[C@H]2C)c(C#N)c[nH+]1 307229907 345907398 /nfs/dbraw/zinc/90/73/98/345907398.db2.gz AKUWTMDPXRCYIT-XCBNKYQSSA-N 1 2 187.246 2.082 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CCC1(C)C 307239814 345915251 /nfs/dbraw/zinc/91/52/51/345915251.db2.gz GOUIDRMFQKTIHI-JTQLQIEISA-N 1 2 166.268 2.067 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CCC1(C)C 307239815 345915267 /nfs/dbraw/zinc/91/52/67/345915267.db2.gz GOUIDRMFQKTIHI-SNVBAGLBSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@H](C#N)[N@@H+]1CCC[C@H](SC)C1 307247420 345919710 /nfs/dbraw/zinc/91/97/10/345919710.db2.gz MRQSOPFECJQHSQ-ZJUUUORDSA-N 1 2 198.335 2.116 10 30 AEEELO CC[C@H](C#N)[N@H+]1CCC[C@H](SC)C1 307247420 345919712 /nfs/dbraw/zinc/91/97/12/345919712.db2.gz MRQSOPFECJQHSQ-ZJUUUORDSA-N 1 2 198.335 2.116 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1CCC[C@@H](SC)C1 307247418 345919779 /nfs/dbraw/zinc/91/97/79/345919779.db2.gz MRQSOPFECJQHSQ-VHSXEESVSA-N 1 2 198.335 2.116 10 30 AEEELO CC[C@@H](C#N)[N@H+]1CCC[C@@H](SC)C1 307247418 345919780 /nfs/dbraw/zinc/91/97/80/345919780.db2.gz MRQSOPFECJQHSQ-VHSXEESVSA-N 1 2 198.335 2.116 10 30 AEEELO CC[C@@H](C#N)[N@@H+]1CCC[C@H](SC)C1 307247416 345919817 /nfs/dbraw/zinc/91/98/17/345919817.db2.gz MRQSOPFECJQHSQ-UWVGGRQHSA-N 1 2 198.335 2.116 10 30 AEEELO CC[C@@H](C#N)[N@H+]1CCC[C@H](SC)C1 307247416 345919819 /nfs/dbraw/zinc/91/98/19/345919819.db2.gz MRQSOPFECJQHSQ-UWVGGRQHSA-N 1 2 198.335 2.116 10 30 AEEELO CC[C@H](C#N)[N@@H+]1CCC[C@@H](SC)C1 307247414 345919914 /nfs/dbraw/zinc/91/99/14/345919914.db2.gz MRQSOPFECJQHSQ-NXEZZACHSA-N 1 2 198.335 2.116 10 30 AEEELO CC[C@H](C#N)[N@H+]1CCC[C@@H](SC)C1 307247414 345919918 /nfs/dbraw/zinc/91/99/18/345919918.db2.gz MRQSOPFECJQHSQ-NXEZZACHSA-N 1 2 198.335 2.116 10 30 AEEELO C[C@H]([NH2+]CC#N)[C@H]1CC2CCC1CC2 307290398 345950180 /nfs/dbraw/zinc/95/01/80/345950180.db2.gz BMCYYOUQJYZCKP-WNYYMSAVSA-N 1 2 192.306 2.314 10 30 AEEELO C[C@@H]([NH2+]CC#N)[C@@H]1CC2CCC1CC2 307290405 345950376 /nfs/dbraw/zinc/95/03/76/345950376.db2.gz BMCYYOUQJYZCKP-YYJSSNLHSA-N 1 2 192.306 2.314 10 30 AEEELO C[C@H]([NH2+]CC#N)[C@@H]1CC2CCC1CC2 307290402 345950431 /nfs/dbraw/zinc/95/04/31/345950431.db2.gz BMCYYOUQJYZCKP-XKGSQUFQSA-N 1 2 192.306 2.314 10 30 AEEELO C[C@@H]([NH2+]CC#N)[C@H]1CC2CCC1CC2 307290395 345950494 /nfs/dbraw/zinc/95/04/94/345950494.db2.gz BMCYYOUQJYZCKP-HBIQZDMRSA-N 1 2 192.306 2.314 10 30 AEEELO N#CC[NH2+][C@H]1CCC12CCCCC2 307307947 345960631 /nfs/dbraw/zinc/96/06/31/345960631.db2.gz ZKQVYOMCNNAEHA-JTQLQIEISA-N 1 2 178.279 2.212 10 30 AEEELO N#CC[NH2+][C@@H]1CCC12CCCCC2 307307948 345960482 /nfs/dbraw/zinc/96/04/82/345960482.db2.gz ZKQVYOMCNNAEHA-SNVBAGLBSA-N 1 2 178.279 2.212 10 30 AEEELO CC[C@@H]1CCCC[C@H]1[C@H](C#N)[NH2+]C 307318183 345967921 /nfs/dbraw/zinc/96/79/21/345967921.db2.gz LVCKHBWCSVGOLA-MXWKQRLJSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@@H]1CCCC[C@@H]1[C@@H](C#N)[NH2+]C 307318185 345967935 /nfs/dbraw/zinc/96/79/35/345967935.db2.gz LVCKHBWCSVGOLA-OUAUKWLOSA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@@H]1CCCC[C@H]1[C@@H](C#N)[NH2+]C 307318181 345967976 /nfs/dbraw/zinc/96/79/76/345967976.db2.gz LVCKHBWCSVGOLA-GMTAPVOTSA-N 1 2 180.295 2.314 10 30 AEEELO C#CCO[NH2+][C@H]1CCC[C@@H](C)CC1 307356133 345991127 /nfs/dbraw/zinc/99/11/27/345991127.db2.gz XKMHKHVUHJMAQQ-MNOVXSKESA-N 1 2 181.279 2.110 10 30 AEEELO C#CCO[NH2+][C@@H]1CCC[C@H](C)CC1 307356135 345991284 /nfs/dbraw/zinc/99/12/84/345991284.db2.gz XKMHKHVUHJMAQQ-WDEREUQCSA-N 1 2 181.279 2.110 10 30 AEEELO C#CCO[NH2+][C@H]1CCC[C@H](C)CC1 307356134 345991294 /nfs/dbraw/zinc/99/12/94/345991294.db2.gz XKMHKHVUHJMAQQ-QWRGUYRKSA-N 1 2 181.279 2.110 10 30 AEEELO C#CCO[NH2+][C@@H]1CCC[C@@H](C)CC1 307356132 345991329 /nfs/dbraw/zinc/99/13/29/345991329.db2.gz XKMHKHVUHJMAQQ-GHMZBOCLSA-N 1 2 181.279 2.110 10 30 AEEELO CC1(C)CCC(C/C(N)=[NH+]/O)CC1 307361767 345994622 /nfs/dbraw/zinc/99/46/22/345994622.db2.gz HVUZMPSZLRAZIX-UHFFFAOYSA-N 1 2 184.283 2.339 10 30 AEEELO C=C(C)CNc1ccc(N(C)C)[nH+]c1 307376784 346004227 /nfs/dbraw/zinc/00/42/27/346004227.db2.gz BSKLGNLLXUSUQW-UHFFFAOYSA-N 1 2 191.278 2.136 10 30 AEEELO C#C[C@@H](CC)[NH2+][C@H]1CCCC1(F)F 307394168 346014083 /nfs/dbraw/zinc/01/40/83/346014083.db2.gz NATSIGFLSRUMQV-IUCAKERBSA-N 1 2 187.233 2.176 10 30 AEEELO C#C[C@H](CC)[NH2+][C@@H]1CCCC1(F)F 307394169 346014142 /nfs/dbraw/zinc/01/41/42/346014142.db2.gz NATSIGFLSRUMQV-RKDXNWHRSA-N 1 2 187.233 2.176 10 30 AEEELO C#C[C@H](CC)[NH2+][C@H]1CCCC1(F)F 307394166 346014151 /nfs/dbraw/zinc/01/41/51/346014151.db2.gz NATSIGFLSRUMQV-BDAKNGLRSA-N 1 2 187.233 2.176 10 30 AEEELO C#C[C@@H](CC)[NH2+][C@@H]1CCCC1(F)F 307394167 346014230 /nfs/dbraw/zinc/01/42/30/346014230.db2.gz NATSIGFLSRUMQV-DTWKUNHWSA-N 1 2 187.233 2.176 10 30 AEEELO CC[C@@H]1CCC[C@@H]([C@H]([NH3+])C#N)C1 307432546 346036723 /nfs/dbraw/zinc/03/67/23/346036723.db2.gz MXBDUOFXMMDEBH-OPRDCNLKSA-N 1 2 166.268 2.054 10 30 AEEELO CC[C@@H]1CCC[C@H]([C@H]([NH3+])C#N)C1 307432545 346036859 /nfs/dbraw/zinc/03/68/59/346036859.db2.gz MXBDUOFXMMDEBH-KXUCPTDWSA-N 1 2 166.268 2.054 10 30 AEEELO CC[C@@H]1CCC[C@H]([C@@H]([NH3+])C#N)C1 307432547 346036863 /nfs/dbraw/zinc/03/68/63/346036863.db2.gz MXBDUOFXMMDEBH-UTLUCORTSA-N 1 2 166.268 2.054 10 30 AEEELO CC[C@@H]1CCC[C@@H]([C@@H]([NH3+])C#N)C1 307432544 346036879 /nfs/dbraw/zinc/03/68/79/346036879.db2.gz MXBDUOFXMMDEBH-BBBLOLIVSA-N 1 2 166.268 2.054 10 30 AEEELO C[N@H+](CC#N)CC1(C)CCCC1 307444439 346044058 /nfs/dbraw/zinc/04/40/58/346044058.db2.gz OQUVPEYRFNNGJC-UHFFFAOYSA-N 1 2 166.268 2.022 10 30 AEEELO C[N@@H+](CC#N)CC1(C)CCCC1 307444439 346044060 /nfs/dbraw/zinc/04/40/60/346044060.db2.gz OQUVPEYRFNNGJC-UHFFFAOYSA-N 1 2 166.268 2.022 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@@H]1[C@H]2CCCC[C@H]21 307445963 346045066 /nfs/dbraw/zinc/04/50/66/346045066.db2.gz GFASAYCGOWYZQF-UKKRHICBSA-N 1 2 178.279 2.067 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H]1[C@H]2CCCC[C@H]21 307445966 346045185 /nfs/dbraw/zinc/04/51/85/346045185.db2.gz GFASAYCGOWYZQF-ZNSHCXBVSA-N 1 2 178.279 2.067 10 30 AEEELO C[C@@H]1CC[C@@]1(C#N)[NH2+]C1CCCC1 307455276 346050882 /nfs/dbraw/zinc/05/08/82/346050882.db2.gz XDNHRHGNNSPYHZ-KOLCDFICSA-N 1 2 178.279 2.211 10 30 AEEELO C[C@H]1CC[C@]1(C#N)[NH2+]C1CCCC1 307455274 346051052 /nfs/dbraw/zinc/05/10/52/346051052.db2.gz XDNHRHGNNSPYHZ-GXSJLCMTSA-N 1 2 178.279 2.211 10 30 AEEELO C[C@@H]1CC[C@]1(C#N)[NH2+]C1CCCC1 307455278 346051135 /nfs/dbraw/zinc/05/11/35/346051135.db2.gz XDNHRHGNNSPYHZ-MWLCHTKSSA-N 1 2 178.279 2.211 10 30 AEEELO 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178.279 2.379 10 30 AEEELO C[C@@H](C#N)[NH2+]C(C)(C)C(C)(C)C 307694288 346188094 /nfs/dbraw/zinc/18/80/94/346188094.db2.gz WAUMRZNPJNURJB-QMMMGPOBSA-N 1 2 168.284 2.313 10 30 AEEELO C[C@H](C#N)[NH2+]C(C)(C)C(C)(C)C 307694287 346188188 /nfs/dbraw/zinc/18/81/88/346188188.db2.gz WAUMRZNPJNURJB-MRVPVSSYSA-N 1 2 168.284 2.313 10 30 AEEELO C[C@@H]1C[C@@H]([NH2+]CC#N)CC(C)(C)C1 307707549 346195178 /nfs/dbraw/zinc/19/51/78/346195178.db2.gz ZNBGNJGDBHBJLH-NXEZZACHSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H]1C[C@@H]([NH2+]CC#N)CC(C)(C)C1 307707551 346195207 /nfs/dbraw/zinc/19/52/07/346195207.db2.gz ZNBGNJGDBHBJLH-VHSXEESVSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@H]1C[C@H]([NH2+]CC#N)CC(C)(C)C1 307707550 346195213 /nfs/dbraw/zinc/19/52/13/346195213.db2.gz ZNBGNJGDBHBJLH-UWVGGRQHSA-N 1 2 180.295 2.314 10 30 AEEELO C[C@@H]1C[C@H]([NH2+]CC#N)CC(C)(C)C1 307707552 346195305 /nfs/dbraw/zinc/19/53/05/346195305.db2.gz ZNBGNJGDBHBJLH-ZJUUUORDSA-N 1 2 180.295 2.314 10 30 AEEELO C#CCC[C@@H](O)c1cc(C)cc(C)[nH+]1 307734896 346210381 /nfs/dbraw/zinc/21/03/81/346210381.db2.gz PREUXQBQMUWYSI-GFCCVEGCSA-N 1 2 189.258 2.145 10 30 AEEELO C#CCC[C@H](O)c1cc(C)cc(C)[nH+]1 307734897 346210593 /nfs/dbraw/zinc/21/05/93/346210593.db2.gz PREUXQBQMUWYSI-LBPRGKRZSA-N 1 2 189.258 2.145 10 30 AEEELO C[C@H]1CC[C@@H](C)[C@@H]1[NH2+]C(C)(C)C#N 307743807 346214627 /nfs/dbraw/zinc/21/46/27/346214627.db2.gz NAPBISPQCNIEBF-MYJAWHEDSA-N 1 2 180.295 2.313 10 30 AEEELO C[C@H]1CC[C@H](C)C1[NH2+]C(C)(C)C#N 307743806 346214567 /nfs/dbraw/zinc/21/45/67/346214567.db2.gz NAPBISPQCNIEBF-IUCAKERBSA-N 1 2 180.295 2.313 10 30 AEEELO C[C@@H]1CC[C@@H](C)C1[NH2+]C(C)(C)C#N 307743808 346214618 /nfs/dbraw/zinc/21/46/18/346214618.db2.gz NAPBISPQCNIEBF-RKDXNWHRSA-N 1 2 180.295 2.313 10 30 AEEELO CC1([NH2+]CC#N)CCCCCC1 307746578 346216302 /nfs/dbraw/zinc/21/63/02/346216302.db2.gz VWFWJZUMMNSBID-UHFFFAOYSA-N 1 2 166.268 2.212 10 30 AEEELO C=CCCC[N@@H+](C)CC(F)F 307891692 346232718 /nfs/dbraw/zinc/23/27/18/346232718.db2.gz FSMWGKMBFYQNDP-UHFFFAOYSA-N 1 2 163.211 2.150 10 30 AEEELO C=CCCC[N@H+](C)CC(F)F 307891692 346232719 /nfs/dbraw/zinc/23/27/19/346232719.db2.gz FSMWGKMBFYQNDP-UHFFFAOYSA-N 1 2 163.211 2.150 10 30 AEEELO C=C(C)CSCCn1cc[nH+]c1 307928548 346235919 /nfs/dbraw/zinc/23/59/19/346235919.db2.gz AOADQCSOIDGGPH-UHFFFAOYSA-N 1 2 182.292 2.192 10 30 AEEELO C=CCCC[C@@H](C)[N@H+](C)CC#N 307944723 346238823 /nfs/dbraw/zinc/23/88/23/346238823.db2.gz HHCBDEAEJDEKQM-SNVBAGLBSA-N 1 2 166.268 2.187 10 30 AEEELO C=CCCC[C@@H](C)[N@@H+](C)CC#N 307944723 346238826 /nfs/dbraw/zinc/23/88/26/346238826.db2.gz HHCBDEAEJDEKQM-SNVBAGLBSA-N 1 2 166.268 2.187 10 30 AEEELO C[C@@H](C[N@H+](C)CC#N)C(C)(C)C 307943965 346238887 /nfs/dbraw/zinc/23/88/87/346238887.db2.gz GGFUDFOOEPSBQV-VIFPVBQESA-N 1 2 168.284 2.124 10 30 AEEELO C[C@@H](C[N@@H+](C)CC#N)C(C)(C)C 307943965 346238891 /nfs/dbraw/zinc/23/88/91/346238891.db2.gz GGFUDFOOEPSBQV-VIFPVBQESA-N 1 2 168.284 2.124 10 30 AEEELO C=CCCC[C@H](C)[N@H+](C)CC#N 307944722 346238925 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DBZDLSYSRDDKRX-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO CCC[C@H](C)C[N@@H+](CC#N)C1CC1 308175219 346266709 /nfs/dbraw/zinc/26/67/09/346266709.db2.gz DBZDLSYSRDDKRX-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO C=CCCCN(C)c1cccc[nH+]1 308264668 346279006 /nfs/dbraw/zinc/27/90/06/346279006.db2.gz OLUOQQIABKDUJP-UHFFFAOYSA-N 1 2 176.263 2.484 10 30 AEEELO CC1(C[N@H+](CC#N)C2CC2)CCC1 308288482 346281912 /nfs/dbraw/zinc/28/19/12/346281912.db2.gz FQAWLVALTBUADK-UHFFFAOYSA-N 1 2 178.279 2.165 10 30 AEEELO CC1(C[N@@H+](CC#N)C2CC2)CCC1 308288482 346281914 /nfs/dbraw/zinc/28/19/14/346281914.db2.gz FQAWLVALTBUADK-UHFFFAOYSA-N 1 2 178.279 2.165 10 30 AEEELO N#CC[N@@H+](CC1CCC1)CC1CC1 308354717 346291779 /nfs/dbraw/zinc/29/17/79/346291779.db2.gz AJANGJSSCMVWLM-UHFFFAOYSA-N 1 2 178.279 2.022 10 30 AEEELO N#CC[N@H+](CC1CCC1)CC1CC1 308354717 346291784 /nfs/dbraw/zinc/29/17/84/346291784.db2.gz AJANGJSSCMVWLM-UHFFFAOYSA-N 1 2 178.279 2.022 10 30 AEEELO CCC(C)(C)CC[N@H+](C)CC#N 379312576 346492723 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178.279 2.165 10 30 AEEELO CC[N@@H+](CC#N)CCC=C(C)C 595300378 346857460 /nfs/dbraw/zinc/85/74/60/346857460.db2.gz BMFINKHXFUDHEB-UHFFFAOYSA-N 1 2 166.268 2.188 10 30 AEEELO CC[N@H+](CC#N)CCC=C(C)C 595300378 346857464 /nfs/dbraw/zinc/85/74/64/346857464.db2.gz BMFINKHXFUDHEB-UHFFFAOYSA-N 1 2 166.268 2.188 10 30 AEEELO CC[C@H](CC(F)F)C[N@H+](C)CC#N 595304755 346858069 /nfs/dbraw/zinc/85/80/69/346858069.db2.gz GIYLRXAWGAPKFK-MRVPVSSYSA-N 1 2 190.237 2.123 10 30 AEEELO CC[C@H](CC(F)F)C[N@@H+](C)CC#N 595304755 346858071 /nfs/dbraw/zinc/85/80/71/346858071.db2.gz GIYLRXAWGAPKFK-MRVPVSSYSA-N 1 2 190.237 2.123 10 30 AEEELO CC[C@@H](CC(F)F)C[N@H+](C)CC#N 595304757 346858261 /nfs/dbraw/zinc/85/82/61/346858261.db2.gz GIYLRXAWGAPKFK-QMMMGPOBSA-N 1 2 190.237 2.123 10 30 AEEELO CC[C@@H](CC(F)F)C[N@@H+](C)CC#N 595304757 346858266 /nfs/dbraw/zinc/85/82/66/346858266.db2.gz GIYLRXAWGAPKFK-QMMMGPOBSA-N 1 2 190.237 2.123 10 30 AEEELO C=CC[C@@H]1CCCC[C@@H]1[NH2+]CC#N 595603920 346861143 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/nfs/dbraw/zinc/46/68/21/351466821.db2.gz WCRORNVZQAPLAU-ZJUUUORDSA-N 1 2 166.268 2.020 10 30 AEEELO C[C@@H]1CCCC[C@]1(C#N)[NH+](C)C 37355077 351466868 /nfs/dbraw/zinc/46/68/68/351466868.db2.gz XFAMEGUWZXGDDD-NXEZZACHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H](C#N)[NH2+]C1CCCCC1 37969461 351477018 /nfs/dbraw/zinc/47/70/18/351477018.db2.gz SBLBEZURZBKUOV-VIFPVBQESA-N 1 2 166.268 2.211 10 30 AEEELO CC[C@@H](C)[NH2+]C1(C#N)CCSCC1 41048808 351514966 /nfs/dbraw/zinc/51/49/66/351514966.db2.gz CBWLICCJLVQDQS-SECBINFHSA-N 1 2 198.335 2.164 10 30 AEEELO CC(C)C[NH2+]C1(C#N)CCSCC1 41048779 351514789 /nfs/dbraw/zinc/51/47/89/351514789.db2.gz OGWXMTFZXVCVAY-UHFFFAOYSA-N 1 2 198.335 2.021 10 30 AEEELO C[C@@]([NH3+])(C#N)Cc1ccc(Cl)cc1 41206917 351518165 /nfs/dbraw/zinc/51/81/65/351518165.db2.gz PSXJMAPSIFIYKG-JTQLQIEISA-N 1 2 194.665 2.123 10 30 AEEELO CC[C@@H](C#N)[NH2+]C1(C)CCCC1 43540893 351530731 /nfs/dbraw/zinc/53/07/31/351530731.db2.gz NIKLKTMOLGUXOW-VIFPVBQESA-N 1 2 166.268 2.211 10 30 AEEELO CC[C@@H](C#N)[NH+]1CCC(C)CC1 43555996 351530784 /nfs/dbraw/zinc/53/07/84/351530784.db2.gz LYDBBXOGUUVYQL-JTQLQIEISA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H](C#N)Sc1ccc(N)[nH+]c1 43542944 351531099 /nfs/dbraw/zinc/53/10/99/351531099.db2.gz LEIBLPKUNGJCRV-ZETCQYMHSA-N 1 2 193.275 2.058 10 30 AEEELO CC(C)C[NH2+][C@@]1(C#N)CCCSC1 61590370 351582767 /nfs/dbraw/zinc/58/27/67/351582767.db2.gz GGQHOHLPDVFGIG-SNVBAGLBSA-N 1 2 198.335 2.021 10 30 AEEELO CC(C)C[NH2+][C@]1(C#N)CCCSC1 61590369 351582838 /nfs/dbraw/zinc/58/28/38/351582838.db2.gz GGQHOHLPDVFGIG-JTQLQIEISA-N 1 2 198.335 2.021 10 30 AEEELO CCC1(C)CC[NH+]([C@@H](C)C#N)CC1 62953778 351590701 /nfs/dbraw/zinc/59/07/01/351590701.db2.gz AGSZLUXKJRLLRU-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO CCC1(C)CC[NH+]([C@H](C)C#N)CC1 62953779 351590871 /nfs/dbraw/zinc/59/08/71/351590871.db2.gz AGSZLUXKJRLLRU-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO CCC1(CC)CC[NH+](CC#N)CC1 62953815 351590914 /nfs/dbraw/zinc/59/09/14/351590914.db2.gz BQUOROJCFNIQTA-UHFFFAOYSA-N 1 2 180.295 2.412 10 30 AEEELO C[C@H](C#N)[NH2+][C@H](C)C1CCCC1 69805136 351599755 /nfs/dbraw/zinc/59/97/55/351599755.db2.gz MTYMFSNWYHKFCY-RKDXNWHRSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+][C@@H](C)C1CCCC1 69805128 351599762 /nfs/dbraw/zinc/59/97/62/351599762.db2.gz MTYMFSNWYHKFCY-IUCAKERBSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@H]([NH2+][C@H](C)C#N)C1CCCC1 69805130 351599817 /nfs/dbraw/zinc/59/98/17/351599817.db2.gz MTYMFSNWYHKFCY-BDAKNGLRSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H](C)C1CCCC1 69805133 351599871 /nfs/dbraw/zinc/59/98/71/351599871.db2.gz MTYMFSNWYHKFCY-DTWKUNHWSA-N 1 2 166.268 2.067 10 30 AEEELO C[C@@H](C#N)[N@@H+]1CCCC(C)(C)C1 69793311 351600025 /nfs/dbraw/zinc/60/00/25/351600025.db2.gz HEPYQVVHNWDLAO-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO C[C@@H](C#N)[N@H+]1CCCC(C)(C)C1 69793311 351600030 /nfs/dbraw/zinc/60/00/30/351600030.db2.gz HEPYQVVHNWDLAO-VIFPVBQESA-N 1 2 166.268 2.020 10 30 AEEELO C[C@H](C#N)[N@@H+]1CCCC(C)(C)C1 69793313 351600071 /nfs/dbraw/zinc/60/00/71/351600071.db2.gz HEPYQVVHNWDLAO-SECBINFHSA-N 1 2 166.268 2.020 10 30 AEEELO C[C@H](C#N)[N@H+]1CCCC(C)(C)C1 69793313 351600077 /nfs/dbraw/zinc/60/00/77/351600077.db2.gz HEPYQVVHNWDLAO-SECBINFHSA-N 1 2 166.268 2.020 10 30 AEEELO SCCCc1[nH]c2ccccc2[nH+]1 79788332 351629259 /nfs/dbraw/zinc/62/92/59/351629259.db2.gz SNNLTRLHBHHUPZ-UHFFFAOYSA-N 1 2 192.287 2.425 10 30 AEEELO [N-]=[N+]=Nc1ccc2[nH+]ccn2c1 89201353 351662970 /nfs/dbraw/zinc/66/29/70/351662970.db2.gz WVGBKLHKOHBFLX-UHFFFAOYSA-N 1 2 159.152 2.276 10 30 AEEELO [N-]=[N+]=Nc1cccc2[nH+]ccn12 89201212 351663179 /nfs/dbraw/zinc/66/31/79/351663179.db2.gz AHLYZLHXALPPDG-UHFFFAOYSA-N 1 2 159.152 2.276 10 30 AEEELO [N-]=[N+]=Nc1ccn2cc[nH+]c2c1 89201456 351663341 /nfs/dbraw/zinc/66/33/41/351663341.db2.gz USIJHOMKTNVKHH-UHFFFAOYSA-N 1 2 159.152 2.276 10 30 AEEELO C[C@@H](S)c1[nH+]ccn1C1CC1 95089572 351668389 /nfs/dbraw/zinc/66/83/89/351668389.db2.gz JWIWDXINCDFODS-ZCFIWIBFSA-N 1 2 168.265 2.209 10 30 AEEELO C[C@@H]1CCC[N@@H+]([C@H](C)C#N)CC1 216819018 351788373 /nfs/dbraw/zinc/78/83/73/351788373.db2.gz WTJCZZWLNIDTQQ-NXEZZACHSA-N 1 2 166.268 2.020 10 30 AEEELO C[C@@H]1CCC[N@H+]([C@H](C)C#N)CC1 216819018 351788375 /nfs/dbraw/zinc/78/83/75/351788375.db2.gz WTJCZZWLNIDTQQ-NXEZZACHSA-N 1 2 166.268 2.020 10 30 AEEELO CC(C)C1CC[NH+]([C@@H](C)C#N)CC1 230079540 351810077 /nfs/dbraw/zinc/81/00/77/351810077.db2.gz NBUDXZFVAIFPFN-JTQLQIEISA-N 1 2 180.295 2.266 10 30 AEEELO CC(C)C1CC[NH+]([C@H](C)C#N)CC1 230079544 351810119 /nfs/dbraw/zinc/81/01/19/351810119.db2.gz NBUDXZFVAIFPFN-SNVBAGLBSA-N 1 2 180.295 2.266 10 30 AEEELO CC[C@H]1CCC[N@@H+]([C@H](C)C#N)C1 251600366 351835388 /nfs/dbraw/zinc/83/53/88/351835388.db2.gz DCFSCYNXOOWPLZ-ZJUUUORDSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@H]1CCC[N@H+]([C@H](C)C#N)C1 251600366 351835391 /nfs/dbraw/zinc/83/53/91/351835391.db2.gz DCFSCYNXOOWPLZ-ZJUUUORDSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H]1CCC[N@@H+]([C@H](C)C#N)C1 251600358 351835586 /nfs/dbraw/zinc/83/55/86/351835586.db2.gz DCFSCYNXOOWPLZ-NXEZZACHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H]1CCC[N@H+]([C@H](C)C#N)C1 251600358 351835588 /nfs/dbraw/zinc/83/55/88/351835588.db2.gz DCFSCYNXOOWPLZ-NXEZZACHSA-N 1 2 166.268 2.020 10 30 AEEELO CC[C@@H]1CCC[N@@H+]([C@H](C)C#N)CC1 251857697 351836349 /nfs/dbraw/zinc/83/63/49/351836349.db2.gz SLKXXZQFPHBJPE-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H]1CCC[N@H+]([C@H](C)C#N)CC1 251857697 351836352 /nfs/dbraw/zinc/83/63/52/351836352.db2.gz SLKXXZQFPHBJPE-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CCC[N@@H+]([C@H](C)C#N)CC1 251857698 351836423 /nfs/dbraw/zinc/83/64/23/351836423.db2.gz SLKXXZQFPHBJPE-MNOVXSKESA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H]1CCC[N@H+]([C@H](C)C#N)CC1 251857698 351836427 /nfs/dbraw/zinc/83/64/27/351836427.db2.gz SLKXXZQFPHBJPE-MNOVXSKESA-N 1 2 180.295 2.411 10 30 AEEELO C[C@H]1CCC[N@@H+]([C@H](C)C#N)CC1 252212595 351837407 /nfs/dbraw/zinc/83/74/07/351837407.db2.gz WTJCZZWLNIDTQQ-VHSXEESVSA-N 1 2 166.268 2.020 10 30 AEEELO C[C@H]1CCC[N@H+]([C@H](C)C#N)CC1 252212595 351837410 /nfs/dbraw/zinc/83/74/10/351837410.db2.gz WTJCZZWLNIDTQQ-VHSXEESVSA-N 1 2 166.268 2.020 10 30 AEEELO N#C[C@]1(C2CCCC2)CCCC[NH2+]1 258531543 351863732 /nfs/dbraw/zinc/86/37/32/351863732.db2.gz CWFPYHVLQRCONO-NSHDSACASA-N 1 2 178.279 2.212 10 30 AEEELO N#C[C@@]1(C2CCCC2)CCCC[NH2+]1 258531541 351863804 /nfs/dbraw/zinc/86/38/04/351863804.db2.gz CWFPYHVLQRCONO-LLVKDONJSA-N 1 2 178.279 2.212 10 30 AEEELO C[N@H+](CC(C)(C)C)C(C)(C)C#N 258722513 351866440 /nfs/dbraw/zinc/86/64/40/351866440.db2.gz GGVLJNPVFZPYFW-UHFFFAOYSA-N 1 2 168.284 2.266 10 30 AEEELO C[N@@H+](CC(C)(C)C)C(C)(C)C#N 258722513 351866444 /nfs/dbraw/zinc/86/64/44/351866444.db2.gz GGVLJNPVFZPYFW-UHFFFAOYSA-N 1 2 168.284 2.266 10 30 AEEELO CC(C)C[C@]1(C#N)CCCC[NH2+]1 258836024 351866977 /nfs/dbraw/zinc/86/69/77/351866977.db2.gz VBHLHFIBBSVPOJ-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO CC(C)C[C@@]1(C#N)CCCC[NH2+]1 258836025 351867091 /nfs/dbraw/zinc/86/70/91/351867091.db2.gz VBHLHFIBBSVPOJ-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO C[N@H+](CC1CCC1)C(C)(C)C#N 258816388 351867615 /nfs/dbraw/zinc/86/76/15/351867615.db2.gz OQUFQLGWYDXLCL-UHFFFAOYSA-N 1 2 166.268 2.020 10 30 AEEELO C[N@@H+](CC1CCC1)C(C)(C)C#N 258816388 351867618 /nfs/dbraw/zinc/86/76/18/351867618.db2.gz OQUFQLGWYDXLCL-UHFFFAOYSA-N 1 2 166.268 2.020 10 30 AEEELO CC1(C)CC[NH+](C(C)(C)C#N)CC1 259415770 351874647 /nfs/dbraw/zinc/87/46/47/351874647.db2.gz YYYSCMDAYSRJHH-UHFFFAOYSA-N 1 2 180.295 2.411 10 30 AEEELO CC1(C)CCC([C@H]([NH3+])C#N)CC1 259702972 351878052 /nfs/dbraw/zinc/87/80/52/351878052.db2.gz UXUARDMKKOLKQB-SECBINFHSA-N 1 2 166.268 2.054 10 30 AEEELO CC1(C)CCC([C@@H]([NH3+])C#N)CC1 259702976 351878263 /nfs/dbraw/zinc/87/82/63/351878263.db2.gz UXUARDMKKOLKQB-VIFPVBQESA-N 1 2 166.268 2.054 10 30 AEEELO N#C[C@]1(CC2CCC2)CCCC[NH2+]1 260203970 351884017 /nfs/dbraw/zinc/88/40/17/351884017.db2.gz VQLSGCXOHXTFGN-LLVKDONJSA-N 1 2 178.279 2.212 10 30 AEEELO N#C[C@@]1(CC2CCC2)CCCC[NH2+]1 260203974 351884287 /nfs/dbraw/zinc/88/42/87/351884287.db2.gz VQLSGCXOHXTFGN-NSHDSACASA-N 1 2 178.279 2.212 10 30 AEEELO N#C[C@H]([NH3+])C1CCCCCCC1 260691309 351885890 /nfs/dbraw/zinc/88/58/90/351885890.db2.gz YBZZLTDGVVWLDN-JTQLQIEISA-N 1 2 166.268 2.198 10 30 AEEELO N#C[C@@H]([NH3+])C1CCCCCCC1 260691310 351886222 /nfs/dbraw/zinc/88/62/22/351886222.db2.gz YBZZLTDGVVWLDN-SNVBAGLBSA-N 1 2 166.268 2.198 10 30 AEEELO C[NH2+][C@@H](C#N)C1CCC(C)(C)CC1 260875968 351886963 /nfs/dbraw/zinc/88/69/63/351886963.db2.gz YWJLTUSWXKLTMC-JTQLQIEISA-N 1 2 180.295 2.314 10 30 AEEELO C[C@@H](C1CCCCC1)[C@@H]([NH3+])C#N 260946943 351887230 /nfs/dbraw/zinc/88/72/30/351887230.db2.gz OQODVCGUHKZTAN-WPRPVWTQSA-N 1 2 166.268 2.054 10 30 AEEELO N#C[C@]1([NH3+])CCCC12CCCCC2 260989427 351887301 /nfs/dbraw/zinc/88/73/01/351887301.db2.gz YSEWMHREQDSNDY-LLVKDONJSA-N 1 2 178.279 2.342 10 30 AEEELO N#C[C@]1([NH3+])CCCCC12CCCC2 260962537 351887384 /nfs/dbraw/zinc/88/73/84/351887384.db2.gz RHZGQHHLPRJTIW-LLVKDONJSA-N 1 2 178.279 2.342 10 30 AEEELO N#C[C@@]1([NH3+])CCCC12CCCCC2 260989429 351887561 /nfs/dbraw/zinc/88/75/61/351887561.db2.gz YSEWMHREQDSNDY-NSHDSACASA-N 1 2 178.279 2.342 10 30 AEEELO C[C@H](C1CCCCC1)[C@H]([NH3+])C#N 260946940 351887590 /nfs/dbraw/zinc/88/75/90/351887590.db2.gz OQODVCGUHKZTAN-PSASIEDQSA-N 1 2 166.268 2.054 10 30 AEEELO C[C@H](C1CCCCC1)[C@@H]([NH3+])C#N 260946941 351887767 /nfs/dbraw/zinc/88/77/67/351887767.db2.gz OQODVCGUHKZTAN-SCZZXKLOSA-N 1 2 166.268 2.054 10 30 AEEELO C[C@@H](C1CCCCC1)[C@H]([NH3+])C#N 260946942 351887814 /nfs/dbraw/zinc/88/78/14/351887814.db2.gz OQODVCGUHKZTAN-WCBMZHEXSA-N 1 2 166.268 2.054 10 30 AEEELO N#C[C@@]1([NH3+])CCCCC12CCCC2 260962542 351887830 /nfs/dbraw/zinc/88/78/30/351887830.db2.gz RHZGQHHLPRJTIW-NSHDSACASA-N 1 2 178.279 2.342 10 30 AEEELO CC(C)C[C@@H]1CCCC[N@@H+]1CC#N 306188188 351905957 /nfs/dbraw/zinc/90/59/57/351905957.db2.gz 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/nfs/dbraw/zinc/14/21/18/352142118.db2.gz ATIPAQGUCZWQDO-JTQLQIEISA-N 1 2 186.258 2.477 10 30 AEEELO C[N@H+](Cc1ccco1)CC(C)(C)C#N 405139705 352157247 /nfs/dbraw/zinc/15/72/47/352157247.db2.gz DMRWIOFJHDKLOZ-UHFFFAOYSA-N 1 2 192.262 2.261 10 30 AEEELO C[N@@H+](Cc1ccco1)CC(C)(C)C#N 405139705 352157250 /nfs/dbraw/zinc/15/72/50/352157250.db2.gz DMRWIOFJHDKLOZ-UHFFFAOYSA-N 1 2 192.262 2.261 10 30 AEEELO C=CCCN(C)c1[nH+]cccc1OC 527975665 352174176 /nfs/dbraw/zinc/17/41/76/352174176.db2.gz DNZFTQJPPAFMLS-UHFFFAOYSA-N 1 2 192.262 2.103 10 30 AEEELO CC1(C)CC(C[N@H+](CC#N)C2CC2)C1 528363206 352176799 /nfs/dbraw/zinc/17/67/99/352176799.db2.gz HHRZHKBDRUOOCT-UHFFFAOYSA-N 1 2 192.306 2.411 10 30 AEEELO CC1(C)CC(C[N@@H+](CC#N)C2CC2)C1 528363206 352176804 /nfs/dbraw/zinc/17/68/04/352176804.db2.gz HHRZHKBDRUOOCT-UHFFFAOYSA-N 1 2 192.306 2.411 10 30 AEEELO CC[N@H+](CC#N)CC1CC(C)(C)C1 528362026 352176966 /nfs/dbraw/zinc/17/69/66/352176966.db2.gz CHHLWKOHSMGHFA-UHFFFAOYSA-N 1 2 180.295 2.268 10 30 AEEELO 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/nfs/dbraw/zinc/35/61/41/352356141.db2.gz XTRCLPCLTXLISA-GHMZBOCLSA-N 1 2 180.295 2.458 10 30 AEEELO C=C1CCN(c2ccc([NH3+])cc2)C1 575501826 352414022 /nfs/dbraw/zinc/41/40/22/352414022.db2.gz OHOKNAHDWAFKLH-UHFFFAOYSA-N 1 2 174.247 2.035 10 30 AEEELO C[C@@H](C#N)[NH2+][C@@H]1CCCC2(CC2)C1 575511488 352467041 /nfs/dbraw/zinc/46/70/41/352467041.db2.gz FMAAUMKIMMRYHF-VHSXEESVSA-N 1 2 178.279 2.211 10 30 AEEELO C[C@H](C#N)[NH2+][C@H]1CCCC2(CC2)C1 575511489 352467037 /nfs/dbraw/zinc/46/70/37/352467037.db2.gz FMAAUMKIMMRYHF-ZJUUUORDSA-N 1 2 178.279 2.211 10 30 AEEELO C[C@H](C#N)[NH2+][C@@H]1CCCC2(CC2)C1 575511485 352467050 /nfs/dbraw/zinc/46/70/50/352467050.db2.gz FMAAUMKIMMRYHF-NXEZZACHSA-N 1 2 178.279 2.211 10 30 AEEELO C[C@@H](C#N)[NH2+][C@H]1CCCC2(CC2)C1 575511487 352467119 /nfs/dbraw/zinc/46/71/19/352467119.db2.gz FMAAUMKIMMRYHF-UWVGGRQHSA-N 1 2 178.279 2.211 10 30 AEEELO C[C@H](C#N)[NH2+]C1CCC2(CC1)CC2 575511806 352468726 /nfs/dbraw/zinc/46/87/26/352468726.db2.gz 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CCC1(C[N@@H+](C)[C@@H](C)C#N)CCC1 308342977 573302808 /nfs/dbraw/zinc/30/28/08/573302808.db2.gz SDPMLEGLLNRVQC-JTQLQIEISA-N 1 2 180.295 2.411 10 30 AEEELO CCC1(C[N@H+](C)[C@H](C)C#N)CCC1 308342978 573303278 /nfs/dbraw/zinc/30/32/78/573303278.db2.gz SDPMLEGLLNRVQC-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO CCC1(C[N@@H+](C)[C@H](C)C#N)CCC1 308342978 573303284 /nfs/dbraw/zinc/30/32/84/573303284.db2.gz SDPMLEGLLNRVQC-SNVBAGLBSA-N 1 2 180.295 2.411 10 30 AEEELO C#CC[C@H](C)Nc1cc2cc[nH]c2c[nH+]1 308887671 573303297 /nfs/dbraw/zinc/30/32/97/573303297.db2.gz WKLOWPWUUSQGPF-VIFPVBQESA-N 1 2 199.257 2.387 10 30 AEEELO Cc1[nH]c2ccc([C@H]3O[C@@H]3C)cc2[nH+]1 259410515 573303330 /nfs/dbraw/zinc/30/33/30/573303330.db2.gz SQLOFYZZNSLVHC-KBUNVGBDSA-N 1 2 188.230 2.331 10 30 AEEELO Cc1[nH]c2cc([C@H]3O[C@@H]3C)ccc2[nH+]1 259410515 573303334 /nfs/dbraw/zinc/30/33/34/573303334.db2.gz SQLOFYZZNSLVHC-KBUNVGBDSA-N 1 2 188.230 2.331 10 30 AEEELO CC[C@@H](C#N)[NH2+]C1C(C)(C)C1(C)C 86240179 573328923 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197.241 2.278 10 30 AEEELO C#CCC[C@H]([NH2+]N)[C@H](CC)CCCC 133695893 573420891 /nfs/dbraw/zinc/42/08/91/573420891.db2.gz KJOAOMQMYDSYGP-NEPJUHHUSA-N 1 2 196.338 2.448 10 30 AEEELO CCCCNc1ccc(CC#N)c[nH+]1 308584202 573469610 /nfs/dbraw/zinc/46/96/10/573469610.db2.gz HSCNKWJVELZHEA-UHFFFAOYSA-N 1 2 189.262 2.360 10 30 AEEELO CC[C@H](C)[NH2+][C@@]1(C#N)CCC[C@@H]1C 83393458 573479504 /nfs/dbraw/zinc/47/95/04/573479504.db2.gz SQKFUJLMEWRSIV-GARJFASQSA-N 1 2 180.295 2.457 10 30 AEEELO CC(C)[NH2+][C@]1(C#N)CCC[C@H]1C 83393004 573479822 /nfs/dbraw/zinc/47/98/22/573479822.db2.gz CBXRWISSSOPNLF-ZJUUUORDSA-N 1 2 166.268 2.067 10 30 AEEELO CCC[NH2+][C@]1(C#N)CCC[C@H]1C 83402397 573486364 /nfs/dbraw/zinc/48/63/64/573486364.db2.gz DBCMTAOHIZRKAT-ZJUUUORDSA-N 1 2 166.268 2.068 10 30 AEEELO C[NH2+][C@@]1(C#N)CCC[C@@H](C)CC1 83428306 573500049 /nfs/dbraw/zinc/50/00/49/573500049.db2.gz QCMFQZILQTWIDR-ZJUUUORDSA-N 1 2 166.268 2.068 10 30 AEEELO C[C@@H]1CCC[C@@](C#N)([NH+](C)C)CC1 83434581 573500373 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AEEELO CCCc1ccc(C[C@H]([NH3+])C#N)cc1 259124300 573606927 /nfs/dbraw/zinc/60/69/27/573606927.db2.gz RYQDBYQRRSRSPU-LBPRGKRZSA-N 1 2 188.274 2.032 10 30 AEEELO CC(C)(C)c1c[nH]c(CCC#N)[nH+]1 259127516 573611284 /nfs/dbraw/zinc/61/12/84/573611284.db2.gz QPSZPBWYQIQDCH-UHFFFAOYSA-N 1 2 177.251 2.163 10 30 AEEELO C=CC[C@@](C#N)([C@@H](C)C=C)[NH+](C)C 75568831 573622698 /nfs/dbraw/zinc/62/26/98/573622698.db2.gz GYEOTWLPHMXFMH-WDEREUQCSA-N 1 2 178.279 2.209 10 30 AEEELO C=CC[C@@](C#N)([C@H](C)C=C)[NH+](C)C 75568835 573622915 /nfs/dbraw/zinc/62/29/15/573622915.db2.gz GYEOTWLPHMXFMH-GHMZBOCLSA-N 1 2 178.279 2.209 10 30 AEEELO N#CCC1(c2c[nH+]c3ccccn23)CC1 259538883 573638601 /nfs/dbraw/zinc/63/86/01/573638601.db2.gz CHSPNWROGSTSDV-UHFFFAOYSA-N 1 2 197.241 2.280 10 30 AEEELO CC(C)[C@@H](CC#N)Cc1[nH+]ccn1C 259546328 573664148 /nfs/dbraw/zinc/66/41/48/573664148.db2.gz CYTNBPJNOGDMPW-JTQLQIEISA-N 1 2 191.278 2.148 10 30 AEEELO Cc1cc(CC#N)[nH+]c(C)c1C 238470851 573686165 /nfs/dbraw/zinc/68/61/65/573686165.db2.gz DDQUFSANJHWCIL-UHFFFAOYSA-N 1 2 160.220 2.073 10 30 AEEELO CC(C)C[NH2+][C@@H](C#N)C1(C)CCC1 686128899 573711430 /nfs/dbraw/zinc/71/14/30/573711430.db2.gz NNZPLWAPMJDUOV-JTQLQIEISA-N 1 2 180.295 2.314 10 30 AEEELO CC(C)[NH2+][C@@]1(C#N)CCCS[C@@H]1C 86946534 573711925 /nfs/dbraw/zinc/71/19/25/573711925.db2.gz DMEZQWDAXVFCMV-NXEZZACHSA-N 1 2 198.335 2.162 10 30 AEEELO CC[C@H](C#N)[C@@H]([NH3+])c1ccc(C)o1 259181693 573751293 /nfs/dbraw/zinc/75/12/93/573751293.db2.gz CSXNPIMBUHSNOF-PSASIEDQSA-N 1 2 178.235 2.138 10 30 AEEELO Cc1ccc(C[N@H+](C)CS)cc1 258913997 573755625 /nfs/dbraw/zinc/75/56/25/573755625.db2.gz MQAUBVDWSRZUJH-UHFFFAOYSA-N 1 2 181.304 2.314 10 30 AEEELO Cc1ccc(C[N@@H+](C)CS)cc1 258913997 573755631 /nfs/dbraw/zinc/75/56/31/573755631.db2.gz MQAUBVDWSRZUJH-UHFFFAOYSA-N 1 2 181.304 2.314 10 30 AEEELO Cc1[nH+]c2ccccc2n1CCS 87091929 573768703 /nfs/dbraw/zinc/76/87/03/573768703.db2.gz QXHSWNWFBNIQLO-UHFFFAOYSA-N 1 2 192.287 2.275 10 30 AEEELO CC[C@@H](C#N)c1[nH+]cc2ccccn12 259567377 573773372 /nfs/dbraw/zinc/77/33/72/573773372.db2.gz SQUVFKKMRYOWPI-VIFPVBQESA-N 1 2 185.230 2.351 10 30 AEEELO CC[C@H](C#N)c1[nH+]cc2ccccn12 259567375 573773392 /nfs/dbraw/zinc/77/33/92/573773392.db2.gz SQUVFKKMRYOWPI-SECBINFHSA-N 1 2 185.230 2.351 10 30 AEEELO Cc1cc(C)n2c(CC#N)c[nH+]c2c1 238511630 573775101 /nfs/dbraw/zinc/77/51/01/573775101.db2.gz PZEOBIVBEKQWKY-UHFFFAOYSA-N 1 2 185.230 2.017 10 30 AEEELO CC[C@@H](C#N)[NH2+]CC12CCC(CC1)C2 308739952 573782072 /nfs/dbraw/zinc/78/20/72/573782072.db2.gz NYLZBBRPFMATCZ-CXQJBGSLSA-N 1 2 192.306 2.458 10 30 AEEELO Cc1cc(C)c(C[C@H]([NH3+])C#N)cc1C 258949062 573794401 /nfs/dbraw/zinc/79/44/01/573794401.db2.gz AWVOERPGHHTWEC-LBPRGKRZSA-N 1 2 188.274 2.005 10 30 AEEELO Cc1cc(C)c(C[C@@H]([NH3+])C#N)cc1C 258949059 573794869 /nfs/dbraw/zinc/79/48/69/573794869.db2.gz AWVOERPGHHTWEC-GFCCVEGCSA-N 1 2 188.274 2.005 10 30 AEEELO CC(=O)/C(C)=C\c1c[nH+]cn1C1CC1 308441815 573796196 /nfs/dbraw/zinc/79/61/96/573796196.db2.gz JTADVUVAHNAIQQ-YVMONPNESA-N 1 2 190.246 2.210 10 30 AEEELO CCC[NH2+][C@H](C#N)C(CC)CC 41049686 573814129 /nfs/dbraw/zinc/81/41/29/573814129.db2.gz FAKSRDXEDUUMQG-SNVBAGLBSA-N 1 2 168.284 2.314 10 30 AEEELO CCCC[C@H](C#N)[NH+]1CCCC1 41053499 573826083 /nfs/dbraw/zinc/82/60/83/573826083.db2.gz FXNBPILYOURPTI-SNVBAGLBSA-N 1 2 166.268 2.165 10 30 AEEELO CC[C@H]1CCCC[C@H]1[NH2+][C@@H](C)C#N 43515397 573826175 /nfs/dbraw/zinc/82/61/75/573826175.db2.gz VRTLLXLFAAQWNZ-GARJFASQSA-N 1 2 180.295 2.457 10 30 AEEELO CCCC[C@H](C#N)[NH2+]CC1CC1 41053313 573826435 /nfs/dbraw/zinc/82/64/35/573826435.db2.gz MVJNVWABMGUPKL-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO C[C@H](C#N)[NH2+]CCC1CCCC1 43515018 573826844 /nfs/dbraw/zinc/82/68/44/573826844.db2.gz KFOLBCQQRVNQMY-SECBINFHSA-N 1 2 166.268 2.068 10 30 AEEELO C[NH2+][C@H](C#N)C1CCCCCC1 84329641 573830796 /nfs/dbraw/zinc/83/07/96/573830796.db2.gz YJYGNMNTJUNQRM-SNVBAGLBSA-N 1 2 166.268 2.068 10 30 AEEELO C[NH2+][C@@H](C#N)C1CCCCCC1 84329639 573831986 /nfs/dbraw/zinc/83/19/86/573831986.db2.gz YJYGNMNTJUNQRM-JTQLQIEISA-N 1 2 166.268 2.068 10 30 AEEELO C[NH+](C)[C@@H](C#N)C1CCCCCC1 84330166 573832402 /nfs/dbraw/zinc/83/24/02/573832402.db2.gz DQFNKSZOAVBCRU-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C#N)[NH2+]CCCC(C)C 43540709 573835494 /nfs/dbraw/zinc/83/54/94/573835494.db2.gz MJOARPCFKFFRBL-SNVBAGLBSA-N 1 2 168.284 2.314 10 30 AEEELO CCC(CC)[N@H+](CCOC)[C@@H](C)C#N 43522367 573835508 /nfs/dbraw/zinc/83/55/08/573835508.db2.gz FSAZEZDOIWABQN-JTQLQIEISA-N 1 2 198.310 2.035 10 30 AEEELO CCC(CC)[N@@H+](CCOC)[C@@H](C)C#N 43522367 573835512 /nfs/dbraw/zinc/83/55/12/573835512.db2.gz FSAZEZDOIWABQN-JTQLQIEISA-N 1 2 198.310 2.035 10 30 AEEELO CC[C@@H](C#N)[NH2+]CC1(C2CC2)CCC1 308764475 573837364 /nfs/dbraw/zinc/83/73/64/573837364.db2.gz ZQHKGAZQTVTPKN-NSHDSACASA-N 1 2 192.306 2.458 10 30 AEEELO CC[C@@H](C#N)[NH2+][C@H](C)CC(C)C 43539834 573837707 /nfs/dbraw/zinc/83/77/07/573837707.db2.gz WSNWJDUVNNLDDU-ZJUUUORDSA-N 1 2 168.284 2.313 10 30 AEEELO CC[NH2+][C@H](C#N)[C@@H]1CCC[C@H](C)C1 84343687 573842128 /nfs/dbraw/zinc/84/21/28/573842128.db2.gz MBBIGLHSWRFKRY-HBNTYKKESA-N 1 2 180.295 2.314 10 30 AEEELO CC[C@@H](C#N)[NH2+]CC1CCCCC1 43539824 573842144 /nfs/dbraw/zinc/84/21/44/573842144.db2.gz XNNQJTJYSPOUST-NSHDSACASA-N 1 2 180.295 2.458 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H](C)CC(C)C 43539835 573842182 /nfs/dbraw/zinc/84/21/82/573842182.db2.gz WSNWJDUVNNLDDU-NXEZZACHSA-N 1 2 168.284 2.313 10 30 AEEELO CC[C@H](C#N)[N@H+](CC(C)C)C1CC1 43556755 573846832 /nfs/dbraw/zinc/84/68/32/573846832.db2.gz DENFYKDEUCOMOB-SNVBAGLBSA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@H](C#N)[N@@H+](CC(C)C)C1CC1 43556755 573846837 /nfs/dbraw/zinc/84/68/37/573846837.db2.gz DENFYKDEUCOMOB-SNVBAGLBSA-N 1 2 180.295 2.409 10 30 AEEELO CCCC[N@H+](CC)[C@H](C#N)CC 43556067 573847814 /nfs/dbraw/zinc/84/78/14/573847814.db2.gz KYMXXIPNJSORFP-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO CCCC[N@@H+](CC)[C@H](C#N)CC 43556067 573847820 /nfs/dbraw/zinc/84/78/20/573847820.db2.gz KYMXXIPNJSORFP-JTQLQIEISA-N 1 2 168.284 2.411 10 30 AEEELO CCCC[N@H+](C)[C@@H](C#N)CC 43556051 573847345 /nfs/dbraw/zinc/84/73/45/573847345.db2.gz BWZFNWZDTAXVHM-SECBINFHSA-N 1 2 154.257 2.020 10 30 AEEELO CCCC[N@@H+](C)[C@@H](C#N)CC 43556051 573847348 /nfs/dbraw/zinc/84/73/48/573847348.db2.gz BWZFNWZDTAXVHM-SECBINFHSA-N 1 2 154.257 2.020 10 30 AEEELO CC[C@@H](C#N)[N@H+](CC(C)C)C1CC1 43556753 573847723 /nfs/dbraw/zinc/84/77/23/573847723.db2.gz DENFYKDEUCOMOB-JTQLQIEISA-N 1 2 180.295 2.409 10 30 AEEELO CC[C@@H](C#N)[N@@H+](CC(C)C)C1CC1 43556753 573847729 /nfs/dbraw/zinc/84/77/29/573847729.db2.gz DENFYKDEUCOMOB-JTQLQIEISA-N 1 2 180.295 2.409 10 30 AEEELO N#CC[NH2+]CC1CCCCCCC1 238547074 573859162 /nfs/dbraw/zinc/85/91/62/573859162.db2.gz UOSKKAGYTKUKFL-UHFFFAOYSA-N 1 2 180.295 2.460 10 30 AEEELO N#CC([NH2+]CC1CC1)(C1CC1)C1CC1 308459124 573866452 /nfs/dbraw/zinc/86/64/52/573866452.db2.gz FTMUZLKYEYIDOB-UHFFFAOYSA-N 1 2 190.290 2.068 10 30 AEEELO CC(C)=C[C@@H]1[C@@H](C/C(N)=[NH+]/O)C1(C)C 238165682 573876433 /nfs/dbraw/zinc/87/64/33/573876433.db2.gz DAXWENFRURVPHP-RKDXNWHRSA-N 1 2 196.294 2.361 10 30 AEEELO CC(C)/C=[NH+]\[C@@H](CO)c1ccccc1 308460548 573875755 /nfs/dbraw/zinc/87/57/55/573875755.db2.gz KSUPUKGJXGHKJX-OEMOTLHWSA-N 1 2 191.274 2.447 10 30 AEEELO C[N@@H+]1CC[C@@H](C#N)[C@H]1c1cccs1 259624631 573876347 /nfs/dbraw/zinc/87/63/47/573876347.db2.gz HMKNRCRZRYBDKR-WPRPVWTQSA-N 1 2 192.287 2.264 10 30 AEEELO C[N@H+]1CC[C@@H](C#N)[C@H]1c1cccs1 259624631 573876351 /nfs/dbraw/zinc/87/63/51/573876351.db2.gz HMKNRCRZRYBDKR-WPRPVWTQSA-N 1 2 192.287 2.264 10 30 AEEELO C=CC[C@H](C)[C@@H](O)c1c[nH+]cn1CC 715046951 573884661 /nfs/dbraw/zinc/88/46/61/573884661.db2.gz QJDQGHZPYXBASL-GXSJLCMTSA-N 1 2 194.278 2.149 10 30 AEEELO Cc1[nH+]c(CS)cn1C(C)C 258172252 573884558 /nfs/dbraw/zinc/88/45/58/573884558.db2.gz MJPUBCWISAMKQV-UHFFFAOYSA-N 1 2 170.281 2.202 10 30 AEEELO C=CC[C@H](C)[C@H](O)c1c[nH+]cn1CC 715046974 573890583 /nfs/dbraw/zinc/89/05/83/573890583.db2.gz QJDQGHZPYXBASL-ONGXEEELSA-N 1 2 194.278 2.149 10 30 AEEELO CCC[C@H]1CCC[N@@H+]([C@H](C)C#N)C1 306359242 573891604 /nfs/dbraw/zinc/89/16/04/573891604.db2.gz KZQPBVHPSVGLBG-MNOVXSKESA-N 1 2 180.295 2.411 10 30 AEEELO CCC[C@H]1CCC[N@H+]([C@H](C)C#N)C1 306359242 573891608 /nfs/dbraw/zinc/89/16/08/573891608.db2.gz KZQPBVHPSVGLBG-MNOVXSKESA-N 1 2 180.295 2.411 10 30 AEEELO CC(C)[NH2+][C@@](C)(C#N)C1(C)CC1 87364180 573891343 /nfs/dbraw/zinc/89/13/43/573891343.db2.gz TZHCQRPUMHMWQP-JTQLQIEISA-N 1 2 166.268 2.067 10 30 AEEELO CC[NH+](CC)[C@@](C)(C#N)C1(C)CC1 87366452 573901018 /nfs/dbraw/zinc/90/10/18/573901018.db2.gz FRPIBTYYKUVBNP-NSHDSACASA-N 1 2 180.295 2.411 10 30 AEEELO Cc1cc(C)c(C)c([C@H]([NH3+])C#N)c1C 258997795 573901526 /nfs/dbraw/zinc/90/15/26/573901526.db2.gz GPCYYXOZCODZGH-LLVKDONJSA-N 1 2 188.274 2.444 10 30 AEEELO CCCCC[N@H+](C)[C@H](C)C#N 44427517 573901535 /nfs/dbraw/zinc/90/15/35/573901535.db2.gz ZTGJHGCEIPNXCZ-SECBINFHSA-N 1 2 154.257 2.020 10 30 AEEELO CCCCC[N@@H+](C)[C@H](C)C#N 44427517 573901539 /nfs/dbraw/zinc/90/15/39/573901539.db2.gz ZTGJHGCEIPNXCZ-SECBINFHSA-N 1 2 154.257 2.020 10 30 AEEELO C=CC[C@H](C)[C@@H](O)c1[nH]c(C)c(C)[nH+]1 715055776 573906932 /nfs/dbraw/zinc/90/69/32/573906932.db2.gz YTBBERPFYGNCQA-OIBJUYFYSA-N 1 2 194.278 2.272 10 30 AEEELO N#C[C@H]([NH3+])c1ccc2c(c1)CCCC2 259008365 573915437 /nfs/dbraw/zinc/91/54/37/573915437.db2.gz HLZAEBHDAHQMBB-LBPRGKRZSA-N 1 2 186.258 2.089 10 30 AEEELO CC(C)c1[nH]c2c([nH+]1)CC[C@@H]2C#N 259585349 573938052 /nfs/dbraw/zinc/93/80/52/573938052.db2.gz FOIGSWLVSYKLQH-SSDOTTSWSA-N 1 2 175.235 2.086 10 30 AEEELO CC1(C)[C@@H]2CC[C@@]1(C)/C(=[NH+]\CCO)C2 238214602 573941253 /nfs/dbraw/zinc/94/12/53/573941253.db2.gz YTOTYMKKQUDVAF-YJPCUNEESA-N 1 2 195.306 2.266 10 30 AEEELO CC[C@H](C#N)[N@H+](C)CC(C)(C)C 45073595 573946286 /nfs/dbraw/zinc/94/62/86/573946286.db2.gz JOEUPMVAJDBPHC-SECBINFHSA-N 1 2 168.284 2.266 10 30 AEEELO CC[C@H](C#N)[N@@H+](C)CC(C)(C)C 45073595 573946287 /nfs/dbraw/zinc/94/62/87/573946287.db2.gz JOEUPMVAJDBPHC-SECBINFHSA-N 1 2 168.284 2.266 10 30 AEEELO CCC[N@H+](CC#N)[C@@H](C)CC 45092471 573952484 /nfs/dbraw/zinc/95/24/84/573952484.db2.gz YCPIGEWAIRNMOI-VIFPVBQESA-N 1 2 154.257 2.020 10 30 AEEELO CCC[N@@H+](CC#N)[C@@H](C)CC 45092471 573952490 /nfs/dbraw/zinc/95/24/90/573952490.db2.gz YCPIGEWAIRNMOI-VIFPVBQESA-N 1 2 154.257 2.020 10 30 AEEELO C[NH+](C)[C@]1(C#N)CCC[C@@H](C2CC2)C1 81648101 573955565 /nfs/dbraw/zinc/95/55/65/573955565.db2.gz LVEZCWZQERRLOB-VXGBXAGGSA-N 1 2 192.306 2.411 10 30 AEEELO C[NH2+][C@]1(C#N)CCC[C@@H](C2CC2)C1 81642420 573955743 /nfs/dbraw/zinc/95/57/43/573955743.db2.gz XZAAKRREVXONSH-GHMZBOCLSA-N 1 2 178.279 2.068 10 30 AEEELO CCCCOCC[C@](C)(C#N)[NH2+]CC 45213497 573955807 /nfs/dbraw/zinc/95/58/07/573955807.db2.gz PJBDIVLKTRFPTG-LLVKDONJSA-N 1 2 198.310 2.085 10 30 AEEELO C[NH2+][C@]1(C#N)CCC[C@H](C2CC2)C1 81642412 573955894 /nfs/dbraw/zinc/95/58/94/573955894.db2.gz XZAAKRREVXONSH-WDEREUQCSA-N 1 2 178.279 2.068 10 30 AEEELO C[NH2+][C@](C)(C#N)CCSC(C)C 45220209 573963727 /nfs/dbraw/zinc/96/37/27/573963727.db2.gz JYSBKASPXMPXFQ-VIFPVBQESA-N 1 2 186.324 2.020 10 30 AEEELO CCSCCC[C@](C)(C#N)[NH2+]C 45333456 573966190 /nfs/dbraw/zinc/96/61/90/573966190.db2.gz DQYMCYLTJPOLFQ-SECBINFHSA-N 1 2 186.324 2.021 10 30 AEEELO C=C(CC)C[N@@H+]1CCCC[C@H]1C#N 85059118 573965580 /nfs/dbraw/zinc/96/55/80/573965580.db2.gz GYGSWXKTRHOHRZ-NSHDSACASA-N 1 2 178.279 2.331 10 30 AEEELO C=C(CC)C[N@H+]1CCCC[C@H]1C#N 85059118 573965584 /nfs/dbraw/zinc/96/55/84/573965584.db2.gz GYGSWXKTRHOHRZ-NSHDSACASA-N 1 2 178.279 2.331 10 30 AEEELO CCCC[C@H](CC)COC[C@H]([NH3+])C#N 45324546 573976462 /nfs/dbraw/zinc/97/64/62/573976462.db2.gz QZDKVXXOXQUXLS-WDEREUQCSA-N 1 2 198.310 2.070 10 30 AEEELO CCCC#Cc1cc(C)c[nH+]c1N 238221761 573976723 /nfs/dbraw/zinc/97/67/23/573976723.db2.gz KEWYMNAXVYYSQS-UHFFFAOYSA-N 1 2 174.247 2.124 10 30 AEEELO CCC1(CC)CC[NH2+][C@H](C#N)C1 238225741 573984195 /nfs/dbraw/zinc/98/41/95/573984195.db2.gz OTCWJUCNGVPVBB-VIFPVBQESA-N 1 2 166.268 2.068 10 30 AEEELO C#CCCC[C@H]([NH2+]N)[C@H](C)CCC 161017172 573984249 /nfs/dbraw/zinc/98/42/49/573984249.db2.gz FFSKNLYOYSMHJG-MNOVXSKESA-N 1 2 182.311 2.058 10 30 AEEELO CCCCC[C@H](C)[NH2+]CC#N 42570407 573985591 /nfs/dbraw/zinc/98/55/91/573985591.db2.gz OPOKOMZAOJEEBD-VIFPVBQESA-N 1 2 154.257 2.068 10 30 AEEELO C#CCCC[C@H]([NH2+]N)[C@@H](C)CCC 161017239 573995320 /nfs/dbraw/zinc/99/53/20/573995320.db2.gz FFSKNLYOYSMHJG-QWRGUYRKSA-N 1 2 182.311 2.058 10 30 AEEELO N#CC[C@H]([NH3+])c1ccsc1Cl 104486615 574005929 /nfs/dbraw/zinc/00/59/29/574005929.db2.gz GBNWQUUDVBTGCM-LURJTMIESA-N 1 2 186.667 2.315 10 30 AEEELO CC(=O)/C=C/c1c[nH+]cn1C(C)C 85188459 574007965 /nfs/dbraw/zinc/00/79/65/574007965.db2.gz RJLYBCGXMPZSML-SNAWJCMRSA-N 1 2 178.235 2.066 10 30 AEEELO CCC1([C@@H](C#N)[NH2+]C2CC2)CCC1 686133469 574023532 /nfs/dbraw/zinc/02/35/32/574023532.db2.gz OTGDVYLBUDTWFV-SNVBAGLBSA-N 1 2 178.279 2.211 10 30 AEEELO C[NH2+][C@@H](c1ccc(C)o1)C(C)(C)C#N 259278931 574023658 /nfs/dbraw/zinc/02/36/58/574023658.db2.gz IFJYEFUGDROURD-JTQLQIEISA-N 1 2 192.262 2.398 10 30 AEEELO Cc1ccc([C@H](S)[NH+](C)C)cc1 259277807 574023751 /nfs/dbraw/zinc/02/37/51/574023751.db2.gz CGYOHNKAADXESJ-JTQLQIEISA-N 1 2 181.304 2.485 10 30 AEEELO C[NH2+][C@H](c1ccc(C)o1)C(C)(C)C#N 259278933 574023763 /nfs/dbraw/zinc/02/37/63/574023763.db2.gz IFJYEFUGDROURD-SNVBAGLBSA-N 1 2 192.262 2.398 10 30 AEEELO Cc1cn(-c2c(C)cccc2C#N)c[nH+]1 716932826 574024041 /nfs/dbraw/zinc/02/40/41/574024041.db2.gz OJCVMBRATNBOJR-UHFFFAOYSA-N 1 2 197.241 2.361 10 30 AEEELO CC1(C)CCC2=CC(=O)C=CC2=[NH+]1 143764544 574033545 /nfs/dbraw/zinc/03/35/45/574033545.db2.gz IVOURWRCORDRAH-UHFFFAOYSA-N 1 2 175.231 2.065 10 30 AEEELO CC(C)C[NH2+][C@@H](C#N)[C@@H]1CC=CCC1 37939234 517423867 /nfs/dbraw/zinc/42/38/67/517423867.db2.gz VMVXCTWWOSMRRB-NEPJUHHUSA-N 1 2 192.306 2.480 10 30 AEEELO C/[NH+]=C(\SC)c1ccccc1 102134300 518572211 /nfs/dbraw/zinc/57/22/11/518572211.db2.gz PCHKPGSXUAGLCS-KTKRTIGZSA-N 1 2 165.261 2.426 10 30 AEEELO C#CCC[N@H+]1CCCC[C@H]1C(F)F 306201751 629688411 /nfs/dbraw/zinc/68/84/11/629688411.db2.gz OSUGCCJIOLCKPY-VIFPVBQESA-N 1 2 187.233 2.129 10 30 AEEELO C#CCC[N@@H+]1CCCC[C@H]1C(F)F 306201751 629688415 /nfs/dbraw/zinc/68/84/15/629688415.db2.gz OSUGCCJIOLCKPY-VIFPVBQESA-N 1 2 187.233 2.129 10 30 AEEELO C=C(CC)C[N@@H+]1CCCC(=O)[C@H]1C 932852027 629788771 /nfs/dbraw/zinc/78/87/71/629788771.db2.gz QFSRTQHQVIIUCB-SNVBAGLBSA-N 1 2 181.279 2.006 10 30 AEEELO C=C(CC)C[N@H+]1CCCC(=O)[C@H]1C 932852027 629788782 /nfs/dbraw/zinc/78/87/82/629788782.db2.gz QFSRTQHQVIIUCB-SNVBAGLBSA-N 1 2 181.279 2.006 10 30 AEEELO C=C(CC)C[N@@H+]1CCCC(=O)[C@@H]1C 932852026 629791963 /nfs/dbraw/zinc/79/19/63/629791963.db2.gz QFSRTQHQVIIUCB-JTQLQIEISA-N 1 2 181.279 2.006 10 30 AEEELO C=C(CC)C[N@H+]1CCCC(=O)[C@@H]1C 932852026 629791965 /nfs/dbraw/zinc/79/19/65/629791965.db2.gz QFSRTQHQVIIUCB-JTQLQIEISA-N 1 2 181.279 2.006 10 30 AEEELO C=CC[N@H+](Cc1cocn1)C(C)C 308157737 629839242 /nfs/dbraw/zinc/83/92/42/629839242.db2.gz SMHRIDKXERLYNK-UHFFFAOYSA-N 1 2 180.251 2.071 10 30 AEEELO C=CC[N@@H+](Cc1cocn1)C(C)C 308157737 629839246 /nfs/dbraw/zinc/83/92/46/629839246.db2.gz SMHRIDKXERLYNK-UHFFFAOYSA-N 1 2 180.251 2.071 10 30 AEEELO C=C(Cl)C[NH2+][C@H]1CCC[C@@H]1C#N 162478437 629959024 /nfs/dbraw/zinc/95/90/24/629959024.db2.gz VENSSBFNYRTGKG-BDAKNGLRSA-N 1 2 184.670 2.021 10 30 AEEELO C=C(Cl)C[NH2+][C@@H]1CCC[C@H]1C#N 162478561 630031095 /nfs/dbraw/zinc/03/10/95/630031095.db2.gz VENSSBFNYRTGKG-DTWKUNHWSA-N 1 2 184.670 2.021 10 30 AEEELO C=C(Cl)C[NH2+][C@@H]1CCC[C@@H]1C#N 162478310 630031148 /nfs/dbraw/zinc/03/11/48/630031148.db2.gz VENSSBFNYRTGKG-RKDXNWHRSA-N 1 2 184.670 2.021 10 30 AEEELO C=C(Cl)C[NH2+][C@H]1CCC[C@H]1C#N 162478697 630031877 /nfs/dbraw/zinc/03/18/77/630031877.db2.gz VENSSBFNYRTGKG-IUCAKERBSA-N 1 2 184.670 2.021 10 30 AEEELO C=CC[NH+](CC=C)Cc1ocnc1C 893870742 630070275 /nfs/dbraw/zinc/07/02/75/630070275.db2.gz BEXVDVQXIMUJLA-UHFFFAOYSA-N 1 2 192.262 2.157 10 30 AEEELO C=C(Cl)C[NH2+][C@H]1CCCC[C@@H]1C#N 167864301 630239010 /nfs/dbraw/zinc/23/90/10/630239010.db2.gz HJHKLKAKLSGPLH-ZJUUUORDSA-N 1 2 198.697 2.411 10 30 AEEELO C#CCCCCCCn1cc[nH+]c1 929865939 630777370 /nfs/dbraw/zinc/77/73/70/630777370.db2.gz LSEFSSZJYDQYJJ-UHFFFAOYSA-N 1 2 176.263 2.467 10 30 AEEELO CC[C@H](CC#N)[NH2+]Cc1ccoc1 63047515 630888241 /nfs/dbraw/zinc/88/82/41/630888241.db2.gz HIEUFZBGYLKSSZ-SNVBAGLBSA-N 1 2 178.235 2.061 10 30 AEEELO CC[C@@H](CC#N)[NH2+]Cc1ccoc1 63047514 630889069 /nfs/dbraw/zinc/88/90/69/630889069.db2.gz HIEUFZBGYLKSSZ-JTQLQIEISA-N 1 2 178.235 2.061 10 30 AEEELO CC(C)C[N@H+](CCC#N)CC1(F)CC1 792764323 630924105 /nfs/dbraw/zinc/92/41/05/630924105.db2.gz BNTKICBIJGZWTE-UHFFFAOYSA-N 1 2 198.285 2.360 10 30 AEEELO CC(C)C[N@@H+](CCC#N)CC1(F)CC1 792764323 630924108 /nfs/dbraw/zinc/92/41/08/630924108.db2.gz BNTKICBIJGZWTE-UHFFFAOYSA-N 1 2 198.285 2.360 10 30 AEEELO C[C@H](C#N)[NH2+]C1CCCCCC1 20177608 1224164177 /nfs/dbraw/zinc/16/41/77/1224164177.db2.gz HMBODNBNHBBQJY-SECBINFHSA-N 1 2 166.268 2.211 10 30 AEEELO CC[C@@H](C)C[N@@H+]1CCCC[C@@H]1C#N 70662749 1224177172 /nfs/dbraw/zinc/17/71/72/1224177172.db2.gz HDIMRWIJBCIOKB-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@@H](C)C[N@H+]1CCCC[C@@H]1C#N 70662749 1224177178 /nfs/dbraw/zinc/17/71/78/1224177178.db2.gz HDIMRWIJBCIOKB-GHMZBOCLSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C)C[N@@H+]1CCCC[C@@H]1C#N 70662750 1224177186 /nfs/dbraw/zinc/17/71/86/1224177186.db2.gz HDIMRWIJBCIOKB-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C)C[N@H+]1CCCC[C@@H]1C#N 70662750 1224177194 /nfs/dbraw/zinc/17/71/94/1224177194.db2.gz HDIMRWIJBCIOKB-WDEREUQCSA-N 1 2 180.295 2.411 10 30 AEEELO CC[C@H](C#N)[NH2+][C@H]1CC[C@@H](C)C1 228950639 1224229373 /nfs/dbraw/zinc/22/93/73/1224229373.db2.gz RMUVDGILIMKVML-BBBLOLIVSA-N 1 2 166.268 2.067 10 30 AEEELO CC[C@H](C#N)[NH2+][C@@H]1CC[C@@H](C)C1 228950616 1224229431 /nfs/dbraw/zinc/22/94/31/1224229431.db2.gz RMUVDGILIMKVML-OPRDCNLKSA-N 1 2 166.268 2.067 10 30 AEEELO C=CCCCCC[N@@H+]1CCCC(=O)C1 232570963 1224233593 /nfs/dbraw/zinc/23/35/93/1224233593.db2.gz FAZQEUAOKMRTSG-UHFFFAOYSA-N 1 2 195.306 2.398 10 30 AEEELO C=CCCCCC[N@H+]1CCCC(=O)C1 232570963 1224233604 /nfs/dbraw/zinc/23/36/04/1224233604.db2.gz FAZQEUAOKMRTSG-UHFFFAOYSA-N 1 2 195.306 2.398 10 30 AEEELO C#CCNc1ccc(C(C)(C)C)c[nH+]1 232556586 1224234003 /nfs/dbraw/zinc/23/40/03/1224234003.db2.gz XDPFSUUERFYQCA-UHFFFAOYSA-N 1 2 188.274 2.424 10 30 AEEELO N#C[C@H]1CC[N@H+](Cc2cccs2)C1 606264991 1224346932 /nfs/dbraw/zinc/34/69/32/1224346932.db2.gz AEALLIXKXKSKIC-SECBINFHSA-N 1 2 192.287 2.094 10 30 AEEELO N#C[C@H]1CC[N@@H+](Cc2cccs2)C1 606264991 1224346938 /nfs/dbraw/zinc/34/69/38/1224346938.db2.gz AEALLIXKXKSKIC-SECBINFHSA-N 1 2 192.287 2.094 10 30 AEEELO N#C[C@H]1CC[N@H+](Cc2ccsc2)C1 606265057 1224347024 /nfs/dbraw/zinc/34/70/24/1224347024.db2.gz XGDZAXOQCKYQAM-SECBINFHSA-N 1 2 192.287 2.094 10 30 AEEELO N#C[C@H]1CC[N@@H+](Cc2ccsc2)C1 606265057 1224347036 /nfs/dbraw/zinc/34/70/36/1224347036.db2.gz XGDZAXOQCKYQAM-SECBINFHSA-N 1 2 192.287 2.094 10 30 AEEELO N#C[C@@H]1CC[N@H+](Cc2cccs2)C1 606264992 1224347206 /nfs/dbraw/zinc/34/72/06/1224347206.db2.gz AEALLIXKXKSKIC-VIFPVBQESA-N 1 2 192.287 2.094 10 30 AEEELO N#C[C@@H]1CC[N@@H+](Cc2cccs2)C1 606264992 1224347213 /nfs/dbraw/zinc/34/72/13/1224347213.db2.gz AEALLIXKXKSKIC-VIFPVBQESA-N 1 2 192.287 2.094 10 30 AEEELO N#C[C@@H]1CC[N@H+](Cc2ccsc2)C1 606265058 1224348076 /nfs/dbraw/zinc/34/80/76/1224348076.db2.gz XGDZAXOQCKYQAM-VIFPVBQESA-N 1 2 192.287 2.094 10 30 AEEELO N#C[C@@H]1CC[N@@H+](Cc2ccsc2)C1 606265058 1224348088 /nfs/dbraw/zinc/34/80/88/1224348088.db2.gz XGDZAXOQCKYQAM-VIFPVBQESA-N 1 2 192.287 2.094 10 30 AEEELO C=C(C)Cn1c[nH+]c(CC)c1 1559466396 1224487063 /nfs/dbraw/zinc/48/70/63/1224487063.db2.gz ROSCEIKZOWCOCW-UHFFFAOYSA-N 1 2 150.225 2.022 10 30 AEEELO C=CCCCn1c[nH+]c(CC)c1 1614959552 1224501842 /nfs/dbraw/zinc/50/18/42/1224501842.db2.gz DJHLMKKRFZHHGB-UHFFFAOYSA-N 1 2 164.252 2.412 10 30 AEEELO C=C(Cl)Cn1c[nH+]c(CC)c1 1644228529 1224511407 /nfs/dbraw/zinc/51/14/07/1224511407.db2.gz XWTYQMKZEYDSPC-UHFFFAOYSA-N 1 2 170.643 2.198 10 30 AEEELO