smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@@H+]1CCCc2c(N)cccc21 37906207 534914413 /nfs/dbraw/zinc/91/44/13/534914413.db2.gz YJKZFDFQBSHZKM-UHFFFAOYSA-N 1 2 190.290 2.431 10 0 AEAELO CCC[N@H+]1CCCc2c(N)cccc21 37906207 534914418 /nfs/dbraw/zinc/91/44/18/534914418.db2.gz YJKZFDFQBSHZKM-UHFFFAOYSA-N 1 2 190.290 2.431 10 0 AEAELO CCn1c[nH+]c2c(N(C)C)cccc21 675079480 537804810 /nfs/dbraw/zinc/80/48/10/537804810.db2.gz GIUABOLICOHGGL-UHFFFAOYSA-N 1 2 189.262 2.122 10 0 AEAELO Cc1c(-c2ccoc2)cc[nH+]c1N 685948821 537826535 /nfs/dbraw/zinc/82/65/35/537826535.db2.gz DDQUSRKDXQSOOL-UHFFFAOYSA-N 1 2 174.203 2.232 10 0 AEAELO Cc1[nH+]ccc(-c2ccoc2)c1N 685949132 537827143 /nfs/dbraw/zinc/82/71/43/537827143.db2.gz KFKOAZVGSKGCID-UHFFFAOYSA-N 1 2 174.203 2.232 10 0 AEAELO Nc1[nH+]cccc1/C=C/Br 685964102 537874248 /nfs/dbraw/zinc/87/42/48/537874248.db2.gz WFYIAGKAQANXGG-ONEGZZNKSA-N 1 2 199.051 2.029 10 0 AEAELO CC1CCC(n2c[nH+]c(N)c2)CC1 725248506 537902045 /nfs/dbraw/zinc/90/20/45/537902045.db2.gz MTWXFHOSYHCKME-UHFFFAOYSA-N 1 2 179.267 2.217 10 0 AEAELO C[C@@H]1CCC[C@H](n2c[nH+]c(N)c2)C1 725248868 537903140 /nfs/dbraw/zinc/90/31/40/537903140.db2.gz KNTZJYCNXZLQPI-BDAKNGLRSA-N 1 2 179.267 2.217 10 0 AEAELO CC1(Cn2c[nH+]c(N)c2)CCCC1 725248875 537903557 /nfs/dbraw/zinc/90/35/57/537903557.db2.gz LKMLWICUFQSEGN-UHFFFAOYSA-N 1 2 179.267 2.046 10 0 AEAELO C[C@H]1C[C@@H](C)C[C@H](n2c[nH+]c(N)c2)C1 725249190 537903836 /nfs/dbraw/zinc/90/38/36/537903836.db2.gz XRTLEDKHLZBNLE-MYJAWHEDSA-N 1 2 193.294 2.463 10 0 AEAELO Nc1cn(C2CCCCCC2)c[nH+]1 725249147 537903849 /nfs/dbraw/zinc/90/38/49/537903849.db2.gz PCTQZGGSBVNXSG-UHFFFAOYSA-N 1 2 179.267 2.361 10 0 AEAELO C[C@@H]1CC[C@H](n2c[nH+]c(N)c2)C[C@H]1C 725249088 537904066 /nfs/dbraw/zinc/90/40/66/537904066.db2.gz HFYAYMRSOMHJNL-BBBLOLIVSA-N 1 2 193.294 2.463 10 0 AEAELO C[C@@H]1CC[C@@H](n2c[nH+]c(N)c2)C[C@H]1C 725249090 537904152 /nfs/dbraw/zinc/90/41/52/537904152.db2.gz HFYAYMRSOMHJNL-OPRDCNLKSA-N 1 2 193.294 2.463 10 0 AEAELO C[C@H]1C[C@H](n2c[nH+]c(N)c2)CC[C@H]1C 725249089 537904226 /nfs/dbraw/zinc/90/42/26/537904226.db2.gz HFYAYMRSOMHJNL-KXUCPTDWSA-N 1 2 193.294 2.463 10 0 AEAELO CC(C)C[C@@H](C)n1c[nH+]c(N)c1 725248988 537904366 /nfs/dbraw/zinc/90/43/66/537904366.db2.gz IEGFUYRFSHXDEZ-MRVPVSSYSA-N 1 2 167.256 2.072 10 0 AEAELO C[C@@H]1CC(n2c[nH+]c(N)c2)C[C@@H](C)C1 725249189 537904519 /nfs/dbraw/zinc/90/45/19/537904519.db2.gz XRTLEDKHLZBNLE-IUCAKERBSA-N 1 2 193.294 2.463 10 0 AEAELO C[C@H]1CC(n2c[nH+]c(N)c2)C[C@H](C)C1 725249191 537905782 /nfs/dbraw/zinc/90/57/82/537905782.db2.gz XRTLEDKHLZBNLE-RKDXNWHRSA-N 1 2 193.294 2.463 10 0 AEAELO C[C@H]1C[C@@H](n2c[nH+]c(N)c2)CC[C@H]1C 725249091 537905869 /nfs/dbraw/zinc/90/58/69/537905869.db2.gz HFYAYMRSOMHJNL-UTLUCORTSA-N 1 2 193.294 2.463 10 0 AEAELO C[C@@H]1CCC[C@@H](n2c[nH+]c(N)c2)C1 725248871 537906185 /nfs/dbraw/zinc/90/61/85/537906185.db2.gz KNTZJYCNXZLQPI-RKDXNWHRSA-N 1 2 179.267 2.217 10 0 AEAELO CCC1(Cn2c[nH+]c(N)c2)CCC1 725248832 537906095 /nfs/dbraw/zinc/90/60/95/537906095.db2.gz AZXCHHSNANVAAP-UHFFFAOYSA-N 1 2 179.267 2.046 10 0 AEAELO CC(C)C[C@H](C)n1c[nH+]c(N)c1 725248989 537906114 /nfs/dbraw/zinc/90/61/14/537906114.db2.gz IEGFUYRFSHXDEZ-QMMMGPOBSA-N 1 2 167.256 2.072 10 0 AEAELO C[C@H]1CCC[C@H](n2c[nH+]c(N)c2)C1 725248870 537906387 /nfs/dbraw/zinc/90/63/87/537906387.db2.gz KNTZJYCNXZLQPI-IUCAKERBSA-N 1 2 179.267 2.217 10 0 AEAELO C[C@H]1CCC[C@@H](n2c[nH+]c(N)c2)C1 725248869 537906779 /nfs/dbraw/zinc/90/67/79/537906779.db2.gz KNTZJYCNXZLQPI-DTWKUNHWSA-N 1 2 179.267 2.217 10 0 AEAELO CCc1ccc(N)c(-c2[nH]cc[nH+]2)c1 725261230 537926684 /nfs/dbraw/zinc/92/66/84/537926684.db2.gz XVHXLPZFDXUVMU-UHFFFAOYSA-N 1 2 187.246 2.221 10 0 AEAELO Cc1cc(N)c(-c2[nH]cc[nH+]2)cc1C 725261205 537926746 /nfs/dbraw/zinc/92/67/46/537926746.db2.gz UWTSGSWGNXTDHD-UHFFFAOYSA-N 1 2 187.246 2.276 10 0 AEAELO CCOC[C@H](C)Nc1c[nH+]ccc1C 162945528 538076749 /nfs/dbraw/zinc/07/67/49/538076749.db2.gz ORYBGOHPVRVQBZ-JTQLQIEISA-N 1 2 194.278 2.227 10 0 AEAELO CO[C@@H](C)[C@@H](C)Nc1c[nH+]ccc1C 162946746 538077918 /nfs/dbraw/zinc/07/79/18/538077918.db2.gz AZMSXAMRTAUGJA-ZJUUUORDSA-N 1 2 194.278 2.225 10 0 AEAELO CO[C@H](C)[C@H](C)Nc1c[nH+]ccc1C 162946424 538078334 /nfs/dbraw/zinc/07/83/34/538078334.db2.gz AZMSXAMRTAUGJA-VHSXEESVSA-N 1 2 194.278 2.225 10 0 AEAELO CCOC[C@@H](C)Nc1c[nH+]ccc1C 162945400 538078619 /nfs/dbraw/zinc/07/86/19/538078619.db2.gz ORYBGOHPVRVQBZ-SNVBAGLBSA-N 1 2 194.278 2.227 10 0 AEAELO CO[C@H](C)[C@@H](C)Nc1c[nH+]ccc1C 162946537 538079157 /nfs/dbraw/zinc/07/91/57/538079157.db2.gz AZMSXAMRTAUGJA-NXEZZACHSA-N 1 2 194.278 2.225 10 0 AEAELO CO[C@@H](C)[C@H](C)Nc1c[nH+]ccc1C 162946635 538079172 /nfs/dbraw/zinc/07/91/72/538079172.db2.gz AZMSXAMRTAUGJA-UWVGGRQHSA-N 1 2 194.278 2.225 10 0 AEAELO COC[C@@H](C)CNc1ccc[nH+]c1C 163355580 538083024 /nfs/dbraw/zinc/08/30/24/538083024.db2.gz LMVIDCQTJXSCRW-VIFPVBQESA-N 1 2 194.278 2.084 10 0 AEAELO COC[C@H](C)CNc1ccc(C)[nH+]c1 163366336 538083496 /nfs/dbraw/zinc/08/34/96/538083496.db2.gz PDVQWMLRULTEPT-SECBINFHSA-N 1 2 194.278 2.084 10 0 AEAELO COC[C@@H](C)CNc1ccc(C)[nH+]c1 163366477 538134596 /nfs/dbraw/zinc/13/45/96/538134596.db2.gz PDVQWMLRULTEPT-VIFPVBQESA-N 1 2 194.278 2.084 10 0 AEAELO COC[C@H](C)CNc1ccc[nH+]c1C 163355454 538134631 /nfs/dbraw/zinc/13/46/31/538134631.db2.gz LMVIDCQTJXSCRW-SECBINFHSA-N 1 2 194.278 2.084 10 0 AEAELO Cc1ncccc1CNc1cccc[nH+]1 165878955 538157742 /nfs/dbraw/zinc/15/77/42/538157742.db2.gz WIVSWXCHNPYABR-UHFFFAOYSA-N 1 2 199.257 2.397 10 0 AEAELO c1ccc(COCc2[nH]cc[nH+]2)cc1 168541474 538178234 /nfs/dbraw/zinc/17/82/34/538178234.db2.gz HHQYGJQKAXQRDV-UHFFFAOYSA-N 1 2 188.230 2.127 10 0 AEAELO COc1ccc(NC2CC(C)C2)[nH+]c1 231789877 538221371 /nfs/dbraw/zinc/22/13/71/538221371.db2.gz AJZGNNMYHDTASG-UHFFFAOYSA-N 1 2 192.262 2.301 10 0 AEAELO FC1(C[NH2+][C@@H]2CCCC2(F)F)CC1 306523409 538306224 /nfs/dbraw/zinc/30/62/24/538306224.db2.gz NPPLSWLHTVXGRG-SSDOTTSWSA-N 1 2 193.212 2.266 10 0 AEAELO FC1(C[NH2+][C@H]2CCCC2(F)F)CC1 306523410 538306262 /nfs/dbraw/zinc/30/62/62/538306262.db2.gz NPPLSWLHTVXGRG-ZETCQYMHSA-N 1 2 193.212 2.266 10 0 AEAELO FCCC[N@@H+]1CCC[C@H]1C(F)F 379333825 538353697 /nfs/dbraw/zinc/35/36/97/538353697.db2.gz KUEXGUBYTSTYCE-ZETCQYMHSA-N 1 2 181.201 2.076 10 0 AEAELO FCCC[N@H+]1CCC[C@H]1C(F)F 379333825 538353701 /nfs/dbraw/zinc/35/37/01/538353701.db2.gz KUEXGUBYTSTYCE-ZETCQYMHSA-N 1 2 181.201 2.076 10 0 AEAELO Cc1cnc([C@H](C)[NH2+]CC2(F)CC2)o1 379655741 538425693 /nfs/dbraw/zinc/42/56/93/538425693.db2.gz KJRWOXBBVDHVHT-QMMMGPOBSA-N 1 2 198.241 2.136 10 0 AEAELO Cc1cnc([C@@H](C)[NH2+]CC2(F)CC2)o1 379655740 538426755 /nfs/dbraw/zinc/42/67/55/538426755.db2.gz KJRWOXBBVDHVHT-MRVPVSSYSA-N 1 2 198.241 2.136 10 0 AEAELO CC[C@H]([NH2+]CC1CC1)C(F)(F)F 388389117 538431810 /nfs/dbraw/zinc/43/18/10/538431810.db2.gz AXZANGATRXGZIV-ZETCQYMHSA-N 1 2 181.201 2.327 10 0 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757071991 /nfs/dbraw/zinc/07/19/91/757071991.db2.gz LCARVYNRLGIHNH-MRVPVSSYSA-N 1 2 177.238 2.374 10 0 AEAELO CCC[N@H+]1CC[C@@H](C)C(F)(F)C1 306689593 757071999 /nfs/dbraw/zinc/07/19/99/757071999.db2.gz LCARVYNRLGIHNH-MRVPVSSYSA-N 1 2 177.238 2.374 10 0 AEAELO CC[C@@H](C[C@@H](C)O)Nc1cccc[nH+]1 716853371 674026339 /nfs/dbraw/zinc/02/63/39/674026339.db2.gz CNMIIYNJYPSCJD-ZJUUUORDSA-N 1 2 194.278 2.043 10 0 AEAELO Cc1[nH]c2c(ccc3[nH+]ccn32)c1C 39212751 571910265 /nfs/dbraw/zinc/91/02/65/571910265.db2.gz YIMZMDSFXQWSFM-UHFFFAOYSA-N 1 2 185.230 2.432 10 0 AEAELO CCOCC[NH2+]c1ccc(N)c(C)c1 36229708 572045908 /nfs/dbraw/zinc/04/59/08/572045908.db2.gz RBWBLLZQBXACSV-UHFFFAOYSA-N 1 2 194.278 2.026 10 0 AEAELO CCC[C@H]([NH2+]N)[C@@H]1CCC[C@H]1C 300211743 571986522 /nfs/dbraw/zinc/98/65/22/571986522.db2.gz SCUDBXZEFPZELB-BBBLOLIVSA-N 1 2 170.300 2.055 10 0 AEAELO ClC(Cl)=CCn1cc[nH+]c1 403715793 757183233 /nfs/dbraw/zinc/18/32/33/757183233.db2.gz GUQSFLWHICMGAD-UHFFFAOYSA-N 1 2 177.034 2.202 10 0 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/nfs/dbraw/zinc/14/10/48/572141048.db2.gz HRXWBZYJNISQJI-UHFFFAOYSA-N 1 2 193.246 2.251 10 0 AEAELO CCc1ccccc1OCC(=[NH2+])OC 71506351 572141528 /nfs/dbraw/zinc/14/15/28/572141528.db2.gz KJIJAOVUBFOZCF-UHFFFAOYSA-N 1 2 193.246 2.251 10 0 AEAELO COC(=[NH2+])COc1c(C)cccc1C 71506354 572141539 /nfs/dbraw/zinc/14/15/39/572141539.db2.gz UUOVBDDMVGUNLX-UHFFFAOYSA-N 1 2 193.246 2.306 10 0 AEAELO COC(=[NH2+])CCc1ccc(F)cc1 71498695 572156085 /nfs/dbraw/zinc/15/60/85/572156085.db2.gz ZHQDDSOYYZCORI-UHFFFAOYSA-N 1 2 181.210 2.382 10 0 AEAELO Cc1[nH]c(-c2ccc(N)cc2)c(C)[nH+]1 36155398 572195270 /nfs/dbraw/zinc/19/52/70/572195270.db2.gz VNJMUYQPVNZIGN-UHFFFAOYSA-N 1 2 187.246 2.276 10 0 AEAELO CCO[NH2+][C@H]1CCCC[C@@H]1CC 83116275 572195440 /nfs/dbraw/zinc/19/54/40/572195440.db2.gz ILQDVVDYQXJVHY-UWVGGRQHSA-N 1 2 171.284 2.496 10 0 AEAELO CC(C)c1nc2c(s1)CC[N@@H+](C)C2 75839029 572902332 /nfs/dbraw/zinc/90/23/32/572902332.db2.gz ULJYUMUWNRUOFU-UHFFFAOYSA-N 1 2 196.319 2.254 10 0 AEAELO 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182.292 2.412 10 0 AEAELO CCCC[C@H](C)C(=O)Cc1[nH]cc[nH+]1 300994013 572233170 /nfs/dbraw/zinc/23/31/70/572233170.db2.gz WOYHXEPJKLDGME-VIFPVBQESA-N 1 2 194.278 2.348 10 0 AEAELO CC[C@H](C)Nc1ccc(N(C)C)[nH+]c1 36988978 572232871 /nfs/dbraw/zinc/23/28/71/572232871.db2.gz ANXWGVUQVAPHPH-VIFPVBQESA-N 1 2 193.294 2.358 10 0 AEAELO CC[C@@H](C)Nc1ccc(N(C)C)[nH+]c1 36988977 572233016 /nfs/dbraw/zinc/23/30/16/572233016.db2.gz ANXWGVUQVAPHPH-SECBINFHSA-N 1 2 193.294 2.358 10 0 AEAELO CCCC[C@@H](C)C(=O)Cc1[nH]cc[nH+]1 300994011 572233098 /nfs/dbraw/zinc/23/30/98/572233098.db2.gz WOYHXEPJKLDGME-SECBINFHSA-N 1 2 194.278 2.348 10 0 AEAELO CCOC(=[NH2+])c1cccc(OCC)c1 37928023 572245134 /nfs/dbraw/zinc/24/51/34/572245134.db2.gz PDTOPGVMNMJHMH-UHFFFAOYSA-N 1 2 193.246 2.447 10 0 AEAELO COc1ccc(N[C@H]2CC2(C)C)[nH+]c1 234966688 572327946 /nfs/dbraw/zinc/32/79/46/572327946.db2.gz GKNQFROETPWHAV-VIFPVBQESA-N 1 2 192.262 2.301 10 0 AEAELO COc1ccc(NC2(C)CCC2)[nH+]c1 234966659 572328493 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/nfs/dbraw/zinc/73/60/70/572736070.db2.gz KLJKQUYWSJLQRP-UHFFFAOYSA-N 1 2 194.278 2.205 10 0 AEAELO CCCc1nc(N)cc(SCC)[nH+]1 87907904 572740100 /nfs/dbraw/zinc/74/01/00/572740100.db2.gz INQFOTBHYNLNNM-UHFFFAOYSA-N 1 2 197.307 2.123 10 0 AEAELO CCCSc1cc(N)nc(CC)[nH+]1 87906680 572741114 /nfs/dbraw/zinc/74/11/14/572741114.db2.gz KHCNMXPJGUEFJD-UHFFFAOYSA-N 1 2 197.307 2.123 10 0 AEAELO CCc1nc(N)c(C)c(CC(C)C)[nH+]1 87917772 572741167 /nfs/dbraw/zinc/74/11/67/572741167.db2.gz OHHDMYZFBBAYKM-UHFFFAOYSA-N 1 2 193.294 2.128 10 0 AEAELO CC[C@@H](O)CCc1c[nH+]ccc1C 85443000 572746525 /nfs/dbraw/zinc/74/65/25/572746525.db2.gz AQMVUFYGPBCUIG-LLVKDONJSA-N 1 2 179.263 2.094 10 0 AEAELO CCC[C@H](O)CCc1c[nH+]ccc1C 85442986 572746775 /nfs/dbraw/zinc/74/67/75/572746775.db2.gz FSXAPJUNXZAFMU-LBPRGKRZSA-N 1 2 193.290 2.484 10 0 AEAELO Cc1cc[nH+]cc1CC[C@H](O)C1CC1 85443005 572746861 /nfs/dbraw/zinc/74/68/61/572746861.db2.gz PMDIMPGEHWBXSP-LBPRGKRZSA-N 1 2 191.274 2.094 10 0 AEAELO Cc1cc[nH+]cc1CC[C@H](O)C(C)C 85443001 572747451 /nfs/dbraw/zinc/74/74/51/572747451.db2.gz NZDDEMBJOJOPCJ-LBPRGKRZSA-N 1 2 193.290 2.340 10 0 AEAELO CCC[C@@H](O)CCc1c[nH+]ccc1C 85442988 572747502 /nfs/dbraw/zinc/74/75/02/572747502.db2.gz FSXAPJUNXZAFMU-GFCCVEGCSA-N 1 2 193.290 2.484 10 0 AEAELO Cc1cc[nH+]cc1CC[C@@H](O)C1CC1 85443006 572748555 /nfs/dbraw/zinc/74/85/55/572748555.db2.gz PMDIMPGEHWBXSP-GFCCVEGCSA-N 1 2 191.274 2.094 10 0 AEAELO Cc1cc[nH+]cc1CC[C@@H](O)C(C)C 85443003 572748898 /nfs/dbraw/zinc/74/88/98/572748898.db2.gz NZDDEMBJOJOPCJ-GFCCVEGCSA-N 1 2 193.290 2.340 10 0 AEAELO CC[C@H](O)CCc1c[nH+]ccc1C 85442998 572749588 /nfs/dbraw/zinc/74/95/88/572749588.db2.gz AQMVUFYGPBCUIG-NSHDSACASA-N 1 2 179.263 2.094 10 0 AEAELO CCC[C@H](C)[NH2+]OC(C)C 307639036 572755070 /nfs/dbraw/zinc/75/50/70/572755070.db2.gz ZHEDWEFODHSQQL-QMMMGPOBSA-N 1 2 145.246 2.105 10 0 AEAELO Cc1c[nH+]cc(CC2([C@@H](C)O)CC2)c1 235255813 572755960 /nfs/dbraw/zinc/75/59/60/572755960.db2.gz KYYUAQSSYAJWLD-SNVBAGLBSA-N 1 2 191.274 2.094 10 0 AEAELO CCC[C@@H](C)[NH2+]OC(C)C 307639034 572755967 /nfs/dbraw/zinc/75/59/67/572755967.db2.gz ZHEDWEFODHSQQL-MRVPVSSYSA-N 1 2 145.246 2.105 10 0 AEAELO Cc1ccc[nH+]c1CC1([C@@H](C)O)CC1 235256273 572756627 /nfs/dbraw/zinc/75/66/27/572756627.db2.gz AYSDTVVNYVTWSU-SNVBAGLBSA-N 1 2 191.274 2.094 10 0 AEAELO CCOC(=[NH2+])Cc1nc(C)cs1 55269572 572756835 /nfs/dbraw/zinc/75/68/35/572756835.db2.gz KKSGURCNQXNXBT-UHFFFAOYSA-N 1 2 184.264 2.008 10 0 AEAELO CC[C@@H](C)[C@@H]([NH2+]N)C1(CC)CC1 308116409 572758202 /nfs/dbraw/zinc/75/82/02/572758202.db2.gz MSBQOAGZDQTGME-RKDXNWHRSA-N 1 2 170.300 2.055 10 0 AEAELO CC[C@H](C)[C@@H]([NH2+]N)C1(CC)CC1 308116407 572758453 /nfs/dbraw/zinc/75/84/53/572758453.db2.gz MSBQOAGZDQTGME-DTWKUNHWSA-N 1 2 170.300 2.055 10 0 AEAELO CNc1c[nH+]cc(NCC2(C)CC2)c1 234563276 572759054 /nfs/dbraw/zinc/75/90/54/572759054.db2.gz SSPULWGATDSROX-UHFFFAOYSA-N 1 2 191.278 2.335 10 0 AEAELO CCC[C@H]([NH2+]OCC)C1CC1 307923188 572761019 /nfs/dbraw/zinc/76/10/19/572761019.db2.gz NKJAMOLBJFSFRW-VIFPVBQESA-N 1 2 157.257 2.106 10 0 AEAELO CC[C@H](C)[C@H]([NH2+]N)C1(CC)CC1 308116408 572761192 /nfs/dbraw/zinc/76/11/92/572761192.db2.gz MSBQOAGZDQTGME-IUCAKERBSA-N 1 2 170.300 2.055 10 0 AEAELO CCC[NH2+]Cc1cccc(S)c1 85537067 572764025 /nfs/dbraw/zinc/76/40/25/572764025.db2.gz KULRCKNMPXXZLS-UHFFFAOYSA-N 1 2 181.304 2.475 10 0 AEAELO CCc1ccc2c([nH+]1)CCC2 141539405 572771603 /nfs/dbraw/zinc/77/16/03/572771603.db2.gz SDLHYTNDMOFBKR-UHFFFAOYSA-N 1 2 147.221 2.133 10 0 AEAELO Cc1nc2ccc3[nH]c(C)[nH+]c3cc-2n1 238527022 572773336 /nfs/dbraw/zinc/77/33/36/572773336.db2.gz QECVPOOBDUGILV-UHFFFAOYSA-N 1 2 198.229 2.075 10 0 AEAELO CC[C@H](C)c1nc(N)cc(C2CC2)[nH+]1 71007386 572776442 /nfs/dbraw/zinc/77/64/42/572776442.db2.gz CCVNVOUGFGATSD-ZETCQYMHSA-N 1 2 191.278 2.450 10 0 AEAELO C/C=C\CCNc1cccc[nH+]1 307929113 572778704 /nfs/dbraw/zinc/77/87/04/572778704.db2.gz UXNREATXBIGKKH-IHWYPQMZSA-N 1 2 162.236 2.460 10 0 AEAELO 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/nfs/dbraw/zinc/78/57/31/572785731.db2.gz DBTJKQFFHGNDSA-NXEZZACHSA-N 1 2 190.306 2.394 10 0 AEAELO CCC[C@H](C)[C@H](CCCCF)[NH2+]N 308129880 572785773 /nfs/dbraw/zinc/78/57/73/572785773.db2.gz DBTJKQFFHGNDSA-UWVGGRQHSA-N 1 2 190.306 2.394 10 0 AEAELO CCC[C@@H](C)[C@H](CCCCF)[NH2+]N 308129883 572785880 /nfs/dbraw/zinc/78/58/80/572785880.db2.gz DBTJKQFFHGNDSA-ZJUUUORDSA-N 1 2 190.306 2.394 10 0 AEAELO C=C(c1ccc(O)cc1)n1cc[nH+]c1 196547993 572786014 /nfs/dbraw/zinc/78/60/14/572786014.db2.gz RLAAAYLKLKIKJA-UHFFFAOYSA-N 1 2 186.214 2.108 10 0 AEAELO C=C(c1cccc(O)c1)n1cc[nH+]c1 196547959 572786310 /nfs/dbraw/zinc/78/63/10/572786310.db2.gz ZFOLADKJUTYSGM-UHFFFAOYSA-N 1 2 186.214 2.108 10 0 AEAELO COc1ccc(C)cc1-n1cc[nH+]c1 196547952 572786390 /nfs/dbraw/zinc/78/63/90/572786390.db2.gz ALAICIJLJOCUOD-UHFFFAOYSA-N 1 2 188.230 2.189 10 0 AEAELO C=C/C=C\CC[C@H]([NH2+]N)[C@H](C)C1CC1 713752538 572787544 /nfs/dbraw/zinc/78/75/44/572787544.db2.gz NEMUNRKBNVAAIG-SFLCEZBHSA-N 1 2 194.322 2.387 10 0 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196698124 572808472 /nfs/dbraw/zinc/80/84/72/572808472.db2.gz HFBRBVSEFYCION-SECBINFHSA-N 1 2 161.204 2.168 10 0 AEAELO [NH2+]=C1OCC[C@H]1c1ccccc1 196698112 572808958 /nfs/dbraw/zinc/80/89/58/572808958.db2.gz HFBRBVSEFYCION-VIFPVBQESA-N 1 2 161.204 2.168 10 0 AEAELO CCC[C@@H](C)[C@@H]([NH2+]N)C1(CC)CC1 308137204 572809610 /nfs/dbraw/zinc/80/96/10/572809610.db2.gz IVDJVROLZKZZDT-NXEZZACHSA-N 1 2 184.327 2.445 10 0 AEAELO CCC[C@H](C)[C@H]([NH2+]N)C1(CC)CC1 308137205 572809669 /nfs/dbraw/zinc/80/96/69/572809669.db2.gz IVDJVROLZKZZDT-UWVGGRQHSA-N 1 2 184.327 2.445 10 0 AEAELO CCC[C@H](C)[C@@H]([NH2+]N)C1(CC)CC1 308137206 572810686 /nfs/dbraw/zinc/81/06/86/572810686.db2.gz IVDJVROLZKZZDT-VHSXEESVSA-N 1 2 184.327 2.445 10 0 AEAELO C[N@@H+]1CCC[C@H](CC(C)(C)C)C(=O)C1 75124317 572814226 /nfs/dbraw/zinc/81/42/26/572814226.db2.gz HSWINGJOAMUEJQ-SNVBAGLBSA-N 1 2 197.322 2.334 10 0 AEAELO C[N@H+]1CCC[C@H](CC(C)(C)C)C(=O)C1 75124317 572814229 /nfs/dbraw/zinc/81/42/29/572814229.db2.gz 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/nfs/dbraw/zinc/92/96/46/572929646.db2.gz UPEHMACRPGZOBY-KOLCDFICSA-N 1 2 196.294 2.373 10 0 AEAELO CCCn1c[nH+]cc1[C@H](O)[C@H](C)CC 86388509 572929705 /nfs/dbraw/zinc/92/97/05/572929705.db2.gz UPEHMACRPGZOBY-MWLCHTKSSA-N 1 2 196.294 2.373 10 0 AEAELO CC[C@@H](C)[C@@H](O)c1c[nH+]cn1C1CC1 86388523 572929757 /nfs/dbraw/zinc/92/97/57/572929757.db2.gz GWGWVKYBPULQBJ-LDYMZIIASA-N 1 2 194.278 2.298 10 0 AEAELO CC(C)[C@@H](CC1(C)CCCC1)[NH2+]N 308202795 572932303 /nfs/dbraw/zinc/93/23/03/572932303.db2.gz QWEDOEPTKXYLSZ-SNVBAGLBSA-N 1 2 184.327 2.445 10 0 AEAELO CC(C)[C@H](CC1(C)CCCC1)[NH2+]N 308202791 572932054 /nfs/dbraw/zinc/93/20/54/572932054.db2.gz QWEDOEPTKXYLSZ-JTQLQIEISA-N 1 2 184.327 2.445 10 0 AEAELO CCSCc1ccc(NC)[nH+]c1 50833731 572933669 /nfs/dbraw/zinc/93/36/69/572933669.db2.gz LUPPXTMPVHKJCJ-UHFFFAOYSA-N 1 2 182.292 2.376 10 0 AEAELO CCc1cc(N)nc(C2CCCC2)[nH+]1 50846144 572935091 /nfs/dbraw/zinc/93/50/91/572935091.db2.gz OIQSRXRYJZYLIG-UHFFFAOYSA-N 1 2 191.278 2.279 10 0 AEAELO CCc1cc(N)nc(-c2ccccc2)[nH+]1 50846177 572935190 /nfs/dbraw/zinc/93/51/90/572935190.db2.gz ZRJQFBZMQKIGRI-UHFFFAOYSA-N 1 2 199.257 2.288 10 0 AEAELO CCc1cc2c(cc1O)C[C@H](C)[NH2+]2 713782383 572936978 /nfs/dbraw/zinc/93/69/78/572936978.db2.gz TTWQCNFWXLOZNQ-ZETCQYMHSA-N 1 2 177.247 2.311 10 0 AEAELO CC(C)C(C(C)C)[C@H]([NH2+]N)C1CC1 308195234 572937566 /nfs/dbraw/zinc/93/75/66/572937566.db2.gz QNUHQGVBISXDCB-LLVKDONJSA-N 1 2 184.327 2.157 10 0 AEAELO CC(C)C(C(C)C)[C@@H]([NH2+]N)C1CC1 308195235 572938160 /nfs/dbraw/zinc/93/81/60/572938160.db2.gz QNUHQGVBISXDCB-NSHDSACASA-N 1 2 184.327 2.157 10 0 AEAELO C[NH2+]C(C1CC1)(C1CC1)C(F)(F)F 308209130 572941618 /nfs/dbraw/zinc/94/16/18/572941618.db2.gz VNQLICUFRSKFQZ-UHFFFAOYSA-N 1 2 193.212 2.327 10 0 AEAELO Cc1[nH+]c2c(n1C(C)C)CCC[C@H]2O 76089961 572942529 /nfs/dbraw/zinc/94/25/29/572942529.db2.gz QGUAQRKXGDCWRT-SNVBAGLBSA-N 1 2 194.278 2.142 10 0 AEAELO CO[C@H]1CCCc2c1[nH+]cn2C(C)C 76087974 572943360 /nfs/dbraw/zinc/94/33/60/572943360.db2.gz 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/nfs/dbraw/zinc/96/21/49/572962149.db2.gz QKZVBPHVGVOLNK-UHFFFAOYSA-N 1 2 174.247 2.444 10 0 AEAELO c1cc2c(c(-n3cc[nH+]c3)c1)CCCN2 88101806 572963767 /nfs/dbraw/zinc/96/37/67/572963767.db2.gz UGWBESJEQBOOJK-UHFFFAOYSA-N 1 2 199.257 2.230 10 0 AEAELO c1cc2c(c(-n3cc[nH+]c3)c1)NCCC2 88101807 572964645 /nfs/dbraw/zinc/96/46/45/572964645.db2.gz PUFPEOPTEIUAQL-UHFFFAOYSA-N 1 2 199.257 2.230 10 0 AEAELO CC(C)CC[NH2+]N1CCCCC1 214072819 572964678 /nfs/dbraw/zinc/96/46/78/572964678.db2.gz RRASSRBTUWNKJZ-UHFFFAOYSA-N 1 2 170.300 2.023 10 0 AEAELO CCC(C)(C)Oc1cc[nH+]cc1CO 88110460 572966241 /nfs/dbraw/zinc/96/62/41/572966241.db2.gz XNXHKSDIVCOBOG-UHFFFAOYSA-N 1 2 195.262 2.141 10 0 AEAELO CN1CCc2cc3ccccc3[nH+]c21 195972431 572973899 /nfs/dbraw/zinc/97/38/99/572973899.db2.gz QDZJUEFMDRTMHE-UHFFFAOYSA-N 1 2 184.242 2.227 10 0 AEAELO CCc1ccc(CCC[C@H](C)O)[nH+]c1 86738478 572975975 /nfs/dbraw/zinc/97/59/75/572975975.db2.gz PJSJNXWQTGCEBD-JTQLQIEISA-N 1 2 193.290 2.348 10 0 AEAELO CCc1ccc(CC[C@H](C)CO)[nH+]c1 86738587 572976962 /nfs/dbraw/zinc/97/69/62/572976962.db2.gz JLOFXEGQLPPZKE-JTQLQIEISA-N 1 2 193.290 2.205 10 0 AEAELO CCc1ccc([C@H]([NH3+])c2ccco2)o1 51726477 572976526 /nfs/dbraw/zinc/97/65/26/572976526.db2.gz IIMKICZLTZHLOL-LLVKDONJSA-N 1 2 191.230 2.483 10 0 AEAELO CCc1ccc(C(=[NH2+])OC)s1 51716889 572976633 /nfs/dbraw/zinc/97/66/33/572976633.db2.gz UYSZKWBEQGBBCN-UHFFFAOYSA-N 1 2 169.249 2.282 10 0 AEAELO CCC(CC)c1nc(NC)cc[nH+]1 51690762 572976852 /nfs/dbraw/zinc/97/68/52/572976852.db2.gz OZSLZHROVBEHMX-UHFFFAOYSA-N 1 2 179.267 2.422 10 0 AEAELO CCc1ccc([C@@H]([NH3+])c2ccco2)o1 51726480 572977245 /nfs/dbraw/zinc/97/72/45/572977245.db2.gz IIMKICZLTZHLOL-NSHDSACASA-N 1 2 191.230 2.483 10 0 AEAELO CCc1ccc(CCC[C@@H](C)O)[nH+]c1 86738476 572977381 /nfs/dbraw/zinc/97/73/81/572977381.db2.gz PJSJNXWQTGCEBD-SNVBAGLBSA-N 1 2 193.290 2.348 10 0 AEAELO CCn1cc[nH+]c1-c1ccc(O)cc1 59586941 572977464 /nfs/dbraw/zinc/97/74/64/572977464.db2.gz XVVCUGCSAHCRHY-UHFFFAOYSA-N 1 2 188.230 2.276 10 0 AEAELO CCCn1cc[nH+]c1CC(=O)C(C)C 86750865 572977861 /nfs/dbraw/zinc/97/78/61/572977861.db2.gz MBLJWUKPCHDXMH-UHFFFAOYSA-N 1 2 194.278 2.061 10 0 AEAELO CCCC(=O)Cc1[nH+]ccn1CCC 86750875 572977933 /nfs/dbraw/zinc/97/79/33/572977933.db2.gz IGURJSHTDHAKGG-UHFFFAOYSA-N 1 2 194.278 2.205 10 0 AEAELO CC[C@H](C)C(=O)Cc1[nH+]ccn1CC 86750961 572977955 /nfs/dbraw/zinc/97/79/55/572977955.db2.gz BMTWMVXZEVOAAL-VIFPVBQESA-N 1 2 194.278 2.061 10 0 AEAELO CCCn1cc[nH+]c1CCCC(C)=O 86753692 572978074 /nfs/dbraw/zinc/97/80/74/572978074.db2.gz HUQBOVVTSJDVGD-UHFFFAOYSA-N 1 2 194.278 2.205 10 0 AEAELO CCn1cc[nH+]c1C[C@H](C)CC(C)=O 86753763 572978398 /nfs/dbraw/zinc/97/83/98/572978398.db2.gz GFUIRUGUBXRWEV-SECBINFHSA-N 1 2 194.278 2.061 10 0 AEAELO CCn1cc[nH+]c1CC(=O)CC(C)C 86750861 572978510 /nfs/dbraw/zinc/97/85/10/572978510.db2.gz VWMMHBUSEGNEHA-UHFFFAOYSA-N 1 2 194.278 2.061 10 0 AEAELO CC[C@@H](C)C(=O)Cc1[nH+]ccn1CC 86750959 572978624 /nfs/dbraw/zinc/97/86/24/572978624.db2.gz BMTWMVXZEVOAAL-SECBINFHSA-N 1 2 194.278 2.061 10 0 AEAELO CCCC(=O)CCCc1[nH+]ccn1C 86753713 572979057 /nfs/dbraw/zinc/97/90/57/572979057.db2.gz QFBBIINWBRMVOU-UHFFFAOYSA-N 1 2 194.278 2.112 10 0 AEAELO CCCCC(=O)Cc1[nH+]ccn1CC 86751200 572979111 /nfs/dbraw/zinc/97/91/11/572979111.db2.gz ZUHLMZBTGWVCJG-UHFFFAOYSA-N 1 2 194.278 2.205 10 0 AEAELO Cc1[nH+]cn(-c2cccc(F)n2)c1C 51927497 572986295 /nfs/dbraw/zinc/98/62/95/572986295.db2.gz QNIZNZPNPYKNKF-UHFFFAOYSA-N 1 2 191.209 2.023 10 0 AEAELO CNc1cc(SC)[nH+]c(C2CC2)n1 87909427 572995365 /nfs/dbraw/zinc/99/53/65/572995365.db2.gz AJVYVCCWUPQEIK-UHFFFAOYSA-N 1 2 195.291 2.118 10 0 AEAELO CC[NH2+]NC12CC3CC(CC(C3)C1)C2 104528060 572995491 /nfs/dbraw/zinc/99/54/91/572995491.db2.gz GMPYYZGGPAVKNE-UHFFFAOYSA-N 1 2 194.322 2.069 10 0 AEAELO CSc1cc(N)nc(C(C)(C)C)[nH+]1 87909420 572995173 /nfs/dbraw/zinc/99/51/73/572995173.db2.gz SWCWPUAUFVNBDB-UHFFFAOYSA-N 1 2 197.307 2.078 10 0 AEAELO CCN[NH2+]C12CC3CC(CC(C3)C1)C2 104528060 572995479 /nfs/dbraw/zinc/99/54/79/572995479.db2.gz GMPYYZGGPAVKNE-UHFFFAOYSA-N 1 2 194.322 2.069 10 0 AEAELO CCSc1cc(NC)nc(CC)[nH+]1 87906675 572995574 /nfs/dbraw/zinc/99/55/74/572995574.db2.gz CKIFUWPLIPEFLL-UHFFFAOYSA-N 1 2 197.307 2.193 10 0 AEAELO CCSc1cc(N)nc(C(C)C)[nH+]1 87909365 572995943 /nfs/dbraw/zinc/99/59/43/572995943.db2.gz OAETVZDHGGTNNW-UHFFFAOYSA-N 1 2 197.307 2.294 10 0 AEAELO CCCCc1c[nH]c2c(N)nc[nH+]c12 238241414 572995984 /nfs/dbraw/zinc/99/59/84/572995984.db2.gz LOUKZZWBXRDQEH-ZETCQYMHSA-N 1 2 190.250 2.049 10 0 AEAELO Nc1cccc(CNc2ccccc2)[nH+]1 257917603 572997553 /nfs/dbraw/zinc/99/75/53/572997553.db2.gz XSIPFWQWRCOQQY-UHFFFAOYSA-N 1 2 199.257 2.276 10 0 AEAELO CCc1nc(N)cc(SC(C)C)[nH+]1 87906704 572998179 /nfs/dbraw/zinc/99/81/79/572998179.db2.gz GXBOOXJKJVWAIC-UHFFFAOYSA-N 1 2 197.307 2.122 10 0 AEAELO CCSc1cc(N)nc(C2CC2)[nH+]1 87909367 572998477 /nfs/dbraw/zinc/99/84/77/572998477.db2.gz CLHITXYVURHXHU-UHFFFAOYSA-N 1 2 195.291 2.048 10 0 AEAELO CNc1cc(SC)[nH+]c(C(C)C)n1 87909421 572999138 /nfs/dbraw/zinc/99/91/38/572999138.db2.gz MRMUSYTYTCSGSE-UHFFFAOYSA-N 1 2 197.307 2.364 10 0 AEAELO N[NH+]=c1ccc(Cl)c2cc[nH]cc1-2 104542721 573000333 /nfs/dbraw/zinc/00/03/33/573000333.db2.gz ARJRLJKJYCVIEB-UHFFFAOYSA-N 1 2 193.637 2.174 10 0 AEAELO CCn1cc(CSC)[nH+]c1C 258211247 573000613 /nfs/dbraw/zinc/00/06/13/573000613.db2.gz OUMLWZKPKIVFHZ-UHFFFAOYSA-N 1 2 170.281 2.074 10 0 AEAELO CC(C)c1c[nH+]c2c(O)cccn12 257923666 573001167 /nfs/dbraw/zinc/00/11/67/573001167.db2.gz RUPDGZPNHDHJTA-UHFFFAOYSA-N 1 2 176.219 2.163 10 0 AEAELO Cc1ccc2c(C)c(N)c[nH+]c2c1 257918364 573001732 /nfs/dbraw/zinc/00/17/32/573001732.db2.gz RDHIMQIVQJWCKD-UHFFFAOYSA-N 1 2 172.231 2.434 10 0 AEAELO CCSc1[nH+]c(CC)nc(N)c1C 87918323 573003086 /nfs/dbraw/zinc/00/30/86/573003086.db2.gz FKQGXOCIPORRMY-UHFFFAOYSA-N 1 2 197.307 2.042 10 0 AEAELO CC(C)C[C@H](C)[C@@H](O)c1c[nH+]cn1C 308472545 573004002 /nfs/dbraw/zinc/00/40/02/573004002.db2.gz JVTXUOITTNHSCE-GXSJLCMTSA-N 1 2 196.294 2.136 10 0 AEAELO 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258038101 573487722 /nfs/dbraw/zinc/48/77/22/573487722.db2.gz SBCUWYSLNFOVDW-UHFFFAOYSA-N 1 2 199.213 2.177 10 0 AEAELO CSC1=[NH+]CCc2ccccc2N1 238416232 573489245 /nfs/dbraw/zinc/48/92/45/573489245.db2.gz XPLQHFNIRJWWPG-UHFFFAOYSA-N 1 2 192.287 2.183 10 0 AEAELO CCCCC(=O)CCn1cc[nH+]c1 143549578 573489579 /nfs/dbraw/zinc/48/95/79/573489579.db2.gz VHTOFKLHQZQYJS-UHFFFAOYSA-N 1 2 180.251 2.033 10 0 AEAELO C[C@@H](C[NH3+])c1ccc(S)cc1 238406374 573489984 /nfs/dbraw/zinc/48/99/84/573489984.db2.gz JCJSEVZOZHCSAT-ZETCQYMHSA-N 1 2 167.277 2.038 10 0 AEAELO CC(C)n1c[nH+]c(-c2ccco2)c1N 258693460 573492215 /nfs/dbraw/zinc/49/22/15/573492215.db2.gz VPEIVGDLDQFNPB-UHFFFAOYSA-N 1 2 191.234 2.306 10 0 AEAELO C/C=C\CCNc1[nH+]cccc1OC 308394425 573491953 /nfs/dbraw/zinc/49/19/53/573491953.db2.gz URYYUDTUZWFLKW-ARJAWSKDSA-N 1 2 192.262 2.468 10 0 AEAELO CCCc1cn2ccc(C=O)cc2[nH+]1 258043920 573495076 /nfs/dbraw/zinc/49/50/76/573495076.db2.gz SPNCYWVIAMKFTC-UHFFFAOYSA-N 1 2 188.230 2.099 10 0 AEAELO 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186.214 2.198 10 0 AEAELO COc1[nH+]cc(C)c2cccc(N)c12 258062212 573562080 /nfs/dbraw/zinc/56/20/80/573562080.db2.gz HJGFYVKGMZJXDI-UHFFFAOYSA-N 1 2 188.230 2.134 10 0 AEAELO OCc1ccc(/C=C2/C=[NH+]CCC2)o1 308622864 573562102 /nfs/dbraw/zinc/56/21/02/573562102.db2.gz HKIPZBSQJPFABU-RMKNXTFCSA-N 1 2 191.230 2.020 10 0 AEAELO C[C@@H]1CCN1c1ccc2c(c1)CC[NH2+]2 86678384 573562377 /nfs/dbraw/zinc/56/23/77/573562377.db2.gz ZTOXQASYAAQCEO-SECBINFHSA-N 1 2 188.274 2.253 10 0 AEAELO [NH3+][C@@H](c1ccsc1)C(F)F 95779298 573563308 /nfs/dbraw/zinc/56/33/08/573563308.db2.gz QKGAOHIMLVVRPU-YFKPBYRVSA-N 1 2 163.192 2.013 10 0 AEAELO C[C@@H]1CC[NH2+]c2ccc(N)cc21 238432425 573564028 /nfs/dbraw/zinc/56/40/28/573564028.db2.gz VKXISXBIYYEKHY-SSDOTTSWSA-N 1 2 162.236 2.188 10 0 AEAELO C1=CC[C@@H](Cn2cc[nH+]c2)CC1 59601938 573569137 /nfs/dbraw/zinc/56/91/37/573569137.db2.gz AEIPTPGUCDQKLT-SNVBAGLBSA-N 1 2 162.236 2.239 10 0 AEAELO Nc1cc(CNc2ccccc2)cc[nH+]1 257831741 573570592 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82394692 169289482 /nfs/dbraw/zinc/28/94/82/169289482.db2.gz JRDVXMANNQFKGR-UHFFFAOYSA-N 1 2 182.654 2.280 10 0 AEAELO Nc1ccc(-c2[nH]cc[nH+]2)c(Cl)c1 42414896 169289715 /nfs/dbraw/zinc/28/97/15/169289715.db2.gz DQZCXBHNYAGCLM-UHFFFAOYSA-N 1 2 193.637 2.312 10 0 AEAELO Nc1ccc(-c2cccc(O)c2)c[nH+]1 44121211 169289860 /nfs/dbraw/zinc/28/98/60/169289860.db2.gz XDWRGMKTKBGXIN-UHFFFAOYSA-N 1 2 186.214 2.036 10 0 AEAELO Nc1ccc(-c2ccsc2)c[nH+]1 22201022 169289901 /nfs/dbraw/zinc/28/99/01/169289901.db2.gz HZFWDIDTKZHPIF-UHFFFAOYSA-N 1 2 176.244 2.392 10 0 AEAELO Nc1ccc(-n2cc[nH+]c2)cc1Cl 82387718 169289932 /nfs/dbraw/zinc/28/99/32/169289932.db2.gz UKGAXDAKOLZAQQ-UHFFFAOYSA-N 1 2 193.637 2.108 10 0 AEAELO Nc1ccc(-c2[nH]c3c([nH+]2)CCC3)cc1 20216397 169290201 /nfs/dbraw/zinc/29/02/01/169290201.db2.gz YKOKVOZKILUYDC-UHFFFAOYSA-N 1 2 199.257 2.148 10 0 AEAELO Nc1ccc(-c2ccccc2F)c[nH+]1 16948010 169290345 /nfs/dbraw/zinc/29/03/45/169290345.db2.gz GNNCJYFPTQJLJW-UHFFFAOYSA-N 1 2 188.205 2.470 10 0 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180.226 2.230 10 0 AEAELO Nc1ccc(SCC(F)F)c[nH+]1 37756092 169293503 /nfs/dbraw/zinc/29/35/03/169293503.db2.gz XOQBMJQTOSRWIA-UHFFFAOYSA-N 1 2 190.218 2.021 10 0 AEAELO Nc1ccc(SCC2CC2)c[nH+]1 36765433 169293597 /nfs/dbraw/zinc/29/35/97/169293597.db2.gz GWUVANVJZZQTRL-UHFFFAOYSA-N 1 2 180.276 2.166 10 0 AEAELO Nc1ccc2c(c1)CCCC[NH2+]2 95761083 169294331 /nfs/dbraw/zinc/29/43/31/169294331.db2.gz BCRMBODVQGTIAW-UHFFFAOYSA-N 1 2 162.236 2.017 10 0 AEAELO Nc1ccc2c(c1)CC[C@@H]2n1cc[nH+]c1 39112707 169294589 /nfs/dbraw/zinc/29/45/89/169294589.db2.gz IFAWUDZUCXAMSJ-LBPRGKRZSA-N 1 2 199.257 2.001 10 0 AEAELO Nc1ccc2c(c1)CC[C@H]2n1cc[nH+]c1 39112708 169294651 /nfs/dbraw/zinc/29/46/51/169294651.db2.gz IFAWUDZUCXAMSJ-GFCCVEGCSA-N 1 2 199.257 2.001 10 0 AEAELO Nc1ccc2[nH+]c(-c3ccco3)cn2c1 33521267 169295849 /nfs/dbraw/zinc/29/58/49/169295849.db2.gz XPCMEVYDXKXANG-UHFFFAOYSA-N 1 2 199.213 2.177 10 0 AEAELO Nc1cccc(-c2ccc(O)cc2)[nH+]1 82730004 169296017 /nfs/dbraw/zinc/29/60/17/169296017.db2.gz 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/nfs/dbraw/zinc/30/05/53/169300553.db2.gz SAXWBVMSVIUVKA-UHFFFAOYSA-N 1 2 193.637 2.108 10 0 AEAELO Nc1cn(-c2ccc(Cl)cc2)c[nH+]1 72193522 169300732 /nfs/dbraw/zinc/30/07/32/169300732.db2.gz GROQNWLVQOUDFX-UHFFFAOYSA-N 1 2 193.637 2.108 10 0 AEAELO Nc1c[nH+]cc(C2CCCC2)c1 72192716 169302522 /nfs/dbraw/zinc/30/25/22/169302522.db2.gz ATWRPXWBROMKGJ-UHFFFAOYSA-N 1 2 162.236 2.321 10 0 AEAELO Nc1c[nH+]ccc1C1CCCC1 82404784 169303067 /nfs/dbraw/zinc/30/30/67/169303067.db2.gz GPGBGOZDYHXNQD-UHFFFAOYSA-N 1 2 162.236 2.321 10 0 AEAELO Nc1[nH]c(Cl)c(-c2cccs2)[nH+]1 75601423 169305463 /nfs/dbraw/zinc/30/54/63/169305463.db2.gz AYTAOPHZNIMUIJ-UHFFFAOYSA-N 1 2 199.666 2.374 10 0 AEAELO Nc1[nH]c(Cl)c(-c2ccccc2)[nH+]1 75581514 169306125 /nfs/dbraw/zinc/30/61/25/169306125.db2.gz BDGGEJUPYYDTOD-UHFFFAOYSA-N 1 2 193.637 2.312 10 0 AEAELO Nc1[nH]c(-c2ccccc2)c(Cl)[nH+]1 75581514 169306127 /nfs/dbraw/zinc/30/61/27/169306127.db2.gz BDGGEJUPYYDTOD-UHFFFAOYSA-N 1 2 193.637 2.312 10 0 AEAELO Nc1[nH+]c2c(F)cccc2n1C1CC1 37421192 169306787 /nfs/dbraw/zinc/30/67/87/169306787.db2.gz PQOUAMJECVUHKI-UHFFFAOYSA-N 1 2 191.209 2.093 10 0 AEAELO Nc1[nH+]cccc1-c1ccc(O)cc1 82729944 169308607 /nfs/dbraw/zinc/30/86/07/169308607.db2.gz FPWAPXWDOARZNG-UHFFFAOYSA-N 1 2 186.214 2.036 10 0 AEAELO Nc1[nH+]cccc1-c1cccc(O)c1 82729945 169308793 /nfs/dbraw/zinc/30/87/93/169308793.db2.gz NXDNRSGLMAVQSW-UHFFFAOYSA-N 1 2 186.214 2.036 10 0 AEAELO Nc1[nH+]cccc1-c1ccc(F)cc1 47203669 169308831 /nfs/dbraw/zinc/30/88/31/169308831.db2.gz WBCAUNBIPXTHOV-UHFFFAOYSA-N 1 2 188.205 2.470 10 0 AEAELO Nc1[nH+]cccc1-c1ccccc1F 47203666 169309014 /nfs/dbraw/zinc/30/90/14/169309014.db2.gz QIRXEUCXRFIVGG-UHFFFAOYSA-N 1 2 188.205 2.470 10 0 AEAELO Nc1[nH+]cccc1COC1CCCC1 52734168 169309183 /nfs/dbraw/zinc/30/91/83/169309183.db2.gz XXGZELVECODHAM-UHFFFAOYSA-N 1 2 192.262 2.123 10 0 AEAELO Nc1[nH+]cccc1-c1cccc(F)c1 47203667 169309305 /nfs/dbraw/zinc/30/93/05/169309305.db2.gz HYOPQKXZOZJQSG-UHFFFAOYSA-N 1 2 188.205 2.470 10 0 AEAELO Nc1[nH+]cccc1-c1ccccc1O 82729946 169309413 /nfs/dbraw/zinc/30/94/13/169309413.db2.gz OLVZVCIAIWGTHL-UHFFFAOYSA-N 1 2 186.214 2.036 10 0 AEAELO Nc1[nH+]cccc1OC1CCCCC1 34957955 169309717 /nfs/dbraw/zinc/30/97/17/169309717.db2.gz URSCEFJDVPPTCG-UHFFFAOYSA-N 1 2 192.262 2.375 10 0 AEAELO Nc1[nH+]cccc1OCC1CCCC1 42010979 169310094 /nfs/dbraw/zinc/31/00/94/169310094.db2.gz ZZZPFMTUVOBHCR-UHFFFAOYSA-N 1 2 192.262 2.233 10 0 AEAELO [NH3+]C1SC(=S)N=C1c1ccco1 20268775 169312388 /nfs/dbraw/zinc/31/23/88/169312388.db2.gz USVLYZRNYUCFIV-UHFFFAOYSA-N 1 2 198.272 2.274 10 0 AEAELO Nc1oc(C2CC2)cc1-c1[nH]cc[nH+]1 106518676 169312423 /nfs/dbraw/zinc/31/24/23/169312423.db2.gz XRSPAPGECPPSQL-UHFFFAOYSA-N 1 2 189.218 2.129 10 0 AEAELO O=C(Cc1[nH]cc[nH+]1)C1CCCCC1 36946682 169323190 /nfs/dbraw/zinc/32/31/90/169323190.db2.gz GAWHUAUIXOQLTB-UHFFFAOYSA-N 1 2 192.262 2.102 10 0 AEAELO O=C(Cn1cc[nH+]c1)C1CCCCC1 80272542 169325048 /nfs/dbraw/zinc/32/50/48/169325048.db2.gz SYXPKOYWADUKIL-UHFFFAOYSA-N 1 2 192.262 2.033 10 0 AEAELO O=C(Oc1cc[nH+]cc1)c1ccccc1 1578977 169361940 /nfs/dbraw/zinc/36/19/40/169361940.db2.gz RLCXXYMFUGQTMG-UHFFFAOYSA-N 1 2 199.209 2.301 10 0 AEAELO O=C1CC[N@H+](CCC2CCCCC2)C1 37741960 169373619 /nfs/dbraw/zinc/37/36/19/169373619.db2.gz WNLIRWJBEVAZFE-UHFFFAOYSA-N 1 2 195.306 2.232 10 0 AEAELO O=C1CC[N@@H+](CCC2CCCCC2)C1 37741960 169373621 /nfs/dbraw/zinc/37/36/21/169373621.db2.gz WNLIRWJBEVAZFE-UHFFFAOYSA-N 1 2 195.306 2.232 10 0 AEAELO c1cc(OC2CCCC2)cc[nH+]1 306655749 169471019 /nfs/dbraw/zinc/47/10/19/169471019.db2.gz YPEPUHGMORNYCA-UHFFFAOYSA-N 1 2 163.220 2.403 10 0 AEAELO c1ccc(N2C3CCC2CC3)[nH+]c1 13474759 169475950 /nfs/dbraw/zinc/47/59/50/169475950.db2.gz YOAMNICQXAJQJO-UHFFFAOYSA-N 1 2 174.247 2.213 10 0 AEAELO c1ccc2c(c1)CC[C@H]2c1c[nH]c[nH+]1 90755054 169478504 /nfs/dbraw/zinc/47/85/04/169478504.db2.gz ABBXOJTZYKLTBP-LLVKDONJSA-N 1 2 184.242 2.488 10 0 AEAELO c1ccc2c(c1)[nH+]c1n2CSCC1 13219319 169480300 /nfs/dbraw/zinc/48/03/00/169480300.db2.gz YWLAXDROTUETHO-UHFFFAOYSA-N 1 2 190.271 2.283 10 0 AEAELO c1ccc2c(c1)C[N@@H+]1CCCC[C@@H]1N2 138836662 343991000 /nfs/dbraw/zinc/99/10/00/343991000.db2.gz KBSZGTPLNRJRGU-GFCCVEGCSA-N 1 2 188.274 2.424 10 0 AEAELO Cc1cc(O)cc2cc[nH+]cc12 141489628 344006118 /nfs/dbraw/zinc/00/61/18/344006118.db2.gz BTIABXGGTUTFTL-UHFFFAOYSA-N 1 2 159.188 2.249 10 0 AEAELO Cc1c[nH+]ccc1OC(F)(F)F 146183155 344039310 /nfs/dbraw/zinc/03/93/10/344039310.db2.gz HCKHPAAIOPHPIE-UHFFFAOYSA-N 1 2 177.125 2.289 10 0 AEAELO CNc1ccc([NH+](C)C)c(C)c1 5544333 171017447 /nfs/dbraw/zinc/01/74/47/171017447.db2.gz SDYCJUAAQORCMJ-UHFFFAOYSA-N 1 2 164.252 2.103 10 0 AEAELO C[NH2+]c1ccc(N(C)C)c(C)c1 5544333 171017448 /nfs/dbraw/zinc/01/74/48/171017448.db2.gz SDYCJUAAQORCMJ-UHFFFAOYSA-N 1 2 164.252 2.103 10 0 AEAELO Nc1ccc2[nH]c3c[nH+]ccc3c2c1 5581416 171017550 /nfs/dbraw/zinc/01/75/50/171017550.db2.gz PPCJCNSRVOYTKC-UHFFFAOYSA-N 1 2 183.214 2.298 10 0 in-vivo AEAELO CCSC(=[NH2+])Nc1cccnc1 13762706 171028296 /nfs/dbraw/zinc/02/82/96/171028296.db2.gz SCOVSJJZHMKKNB-UHFFFAOYSA-N 1 2 181.264 2.181 10 0 AEAELO CN(C)c1[nH]c2ccc(Cl)cc2[nH+]1 26440454 171045332 /nfs/dbraw/zinc/04/53/32/171045332.db2.gz MNDBADLOZDSOQF-UHFFFAOYSA-N 1 2 195.653 2.282 10 0 AEAELO Cc1ccccc1Cc1c[nH]c[nH+]1 33876213 171052469 /nfs/dbraw/zinc/05/24/69/171052469.db2.gz ZNZBCEFJSNGEIV-UHFFFAOYSA-N 1 2 172.231 2.309 10 0 AEAELO CC[NH+](CC)CC(=O)c1cccs1 35021504 171058561 /nfs/dbraw/zinc/05/85/61/171058561.db2.gz VYLYWDSMEVJPEW-UHFFFAOYSA-N 1 2 197.303 2.273 10 0 AEAELO Oc1ccc([NH2+][C@@H]2CCSC2)cc1 37131836 171062899 /nfs/dbraw/zinc/06/28/99/171062899.db2.gz LXVQHXXAHAQDHN-SECBINFHSA-N 1 2 195.287 2.310 10 0 AEAELO Oc1ccc([NH2+][C@H]2CCSC2)cc1 37131837 171063443 /nfs/dbraw/zinc/06/34/43/171063443.db2.gz LXVQHXXAHAQDHN-VIFPVBQESA-N 1 2 195.287 2.310 10 0 AEAELO c1c[nH+]c(-c2ccsc2)[nH]1 37974138 171067040 /nfs/dbraw/zinc/06/70/40/171067040.db2.gz LCRYNZVBZZAJCE-UHFFFAOYSA-N 1 2 150.206 2.138 10 0 AEAELO Fc1ccc(CCn2cc[nH+]c2)cc1 38584090 171070044 /nfs/dbraw/zinc/07/00/44/171070044.db2.gz YNSQEQIKOLIXES-UHFFFAOYSA-N 1 2 190.221 2.265 10 0 AEAELO CC1(C[NH3+])CCC2CC1C2(C)C 38614780 171070186 /nfs/dbraw/zinc/07/01/86/171070186.db2.gz NKOAXFJPHBJQSO-NGZCFLSTSA-N 1 2 167.296 2.408 10 0 AEAELO CC(C)c1cn2ccccc2[nH+]1 39081423 171073654 /nfs/dbraw/zinc/07/36/54/171073654.db2.gz CTVRFJSJXPCPFX-UHFFFAOYSA-N 1 2 160.220 2.458 10 0 AEAELO CCSC(=[NH2+])c1ccoc1 39090796 171074795 /nfs/dbraw/zinc/07/47/95/171074795.db2.gz KKOVDCSVHQFIKF-UHFFFAOYSA-N 1 2 155.222 2.358 10 0 AEAELO CC(C)c1cccc2[nH+]ccn12 39103723 171074817 /nfs/dbraw/zinc/07/48/17/171074817.db2.gz QEKGIZJQAVRDMZ-UHFFFAOYSA-N 1 2 160.220 2.458 10 0 AEAELO CCCC(=[NH2+])Nc1cnoc1C 39113206 171075249 /nfs/dbraw/zinc/07/52/49/171075249.db2.gz HCWZNIMHZJQLLA-UHFFFAOYSA-N 1 2 167.212 2.172 10 0 AEAELO CC(C)(C)C(=[NH2+])Nc1cnoc1 39113207 171075491 /nfs/dbraw/zinc/07/54/91/171075491.db2.gz POJZHLCJMCQAGS-UHFFFAOYSA-N 1 2 167.212 2.110 10 0 AEAELO [NH3+]C1=CC(c2ccccc2)=CC1 39135298 171076992 /nfs/dbraw/zinc/07/69/92/171076992.db2.gz VXCULMVEPHEHOV-UHFFFAOYSA-N 1 2 157.216 2.316 10 0 AEAELO Oc1ccc(Cl)cc1-n1cc[nH+]c1 39239592 171084751 /nfs/dbraw/zinc/08/47/51/171084751.db2.gz RYUORQLHTYZCJV-UHFFFAOYSA-N 1 2 194.621 2.231 10 0 AEAELO Fc1cc(-c2[nH]cc[nH+]2)cc(F)c1F 43392616 171087684 /nfs/dbraw/zinc/08/76/84/171087684.db2.gz JOALQDUIJJXJGG-UHFFFAOYSA-N 1 2 198.147 2.494 10 0 AEAELO Oc1ccc([NH2+]C2CCC2)cc1 44481614 171090361 /nfs/dbraw/zinc/09/03/61/171090361.db2.gz HXMUPIFJOIZJCF-UHFFFAOYSA-N 1 2 163.220 2.357 10 0 AEAELO COc1ccccc1NC(=[NH2+])SC 44676046 171091770 /nfs/dbraw/zinc/09/17/70/171091770.db2.gz QEXVATVUQMYBHF-UHFFFAOYSA-N 1 2 196.275 2.405 10 0 AEAELO Cc1cc[nH+]c(C)c1OC(F)F 47203316 171093322 /nfs/dbraw/zinc/09/33/22/171093322.db2.gz WGMLIMGRZKJRRV-UHFFFAOYSA-N 1 2 173.162 2.300 10 0 AEAELO CNc1ccc([NH+](C)C)cc1C 62796737 171103610 /nfs/dbraw/zinc/10/36/10/171103610.db2.gz DBSIYAJFQLUULK-UHFFFAOYSA-N 1 2 164.252 2.103 10 0 AEAELO C[NH2+]c1ccc(N(C)C)cc1C 62796737 171103613 /nfs/dbraw/zinc/10/36/13/171103613.db2.gz DBSIYAJFQLUULK-UHFFFAOYSA-N 1 2 164.252 2.103 10 0 AEAELO C[NH2+]c1ccc(N(C)C)c(Cl)c1 62796590 171103628 /nfs/dbraw/zinc/10/36/28/171103628.db2.gz XCKVNCPEJDKXEQ-UHFFFAOYSA-N 1 2 184.670 2.448 10 0 AEAELO CNc1ccc([NH+]2CCCC2)cc1 62796892 171103902 /nfs/dbraw/zinc/10/39/02/171103902.db2.gz AXJIAOHOLDRZOL-UHFFFAOYSA-N 1 2 176.263 2.329 10 0 AEAELO C[NH2+]c1ccc(N2CCCC2)cc1 62796892 171103904 /nfs/dbraw/zinc/10/39/04/171103904.db2.gz AXJIAOHOLDRZOL-UHFFFAOYSA-N 1 2 176.263 2.329 10 0 AEAELO c1cnc2c(-n3cc[nH+]c3)cccc2c1 90755222 171105661 /nfs/dbraw/zinc/10/56/61/171105661.db2.gz QXJVJSJRBIOWOW-UHFFFAOYSA-N 1 2 195.225 2.421 10 0 AEAELO CC(=O)c1ccc2[nH+]c(N)ccc2c1 148607479 344056433 /nfs/dbraw/zinc/05/64/33/344056433.db2.gz XGFYIXUFYLRESB-UHFFFAOYSA-N 1 2 186.214 2.020 10 0 AEAELO C[NH2+]c1ccc(O)c(C)c1C 71456768 171107605 /nfs/dbraw/zinc/10/76/05/171107605.db2.gz JGIRTRCZYWSUGV-UHFFFAOYSA-N 1 2 151.209 2.051 10 0 AEAELO COC(=[NH2+])CCc1cccs1 71496456 171108040 /nfs/dbraw/zinc/10/80/40/171108040.db2.gz HCPFDXWRILEVQZ-UHFFFAOYSA-N 1 2 169.249 2.304 10 0 AEAELO Sc1ccccc1[C@@H]1CCC[NH2+]1 72201518 171109145 /nfs/dbraw/zinc/10/91/45/171109145.db2.gz OKQAEXBVEXZGCP-VIFPVBQESA-N 1 2 179.288 2.400 10 0 AEAELO Sc1ccc([C@@H]2CCC[NH2+]2)cc1 72201520 171109356 /nfs/dbraw/zinc/10/93/56/171109356.db2.gz NGSOWAPOZAGFEY-JTQLQIEISA-N 1 2 179.288 2.400 10 0 AEAELO Sc1cccc([C@H]2CCC[NH2+]2)c1 72201523 171109535 /nfs/dbraw/zinc/10/95/35/171109535.db2.gz ZMLUTSZKAPOYJO-SNVBAGLBSA-N 1 2 179.288 2.400 10 0 AEAELO Sc1ccc([C@H]2CCC[NH2+]2)cc1 72201521 171109605 /nfs/dbraw/zinc/10/96/05/171109605.db2.gz NGSOWAPOZAGFEY-SNVBAGLBSA-N 1 2 179.288 2.400 10 0 AEAELO Sc1cccc([C@@H]2CCC[NH2+]2)c1 72201522 171109651 /nfs/dbraw/zinc/10/96/51/171109651.db2.gz ZMLUTSZKAPOYJO-JTQLQIEISA-N 1 2 179.288 2.400 10 0 AEAELO Sc1ccccc1[C@H]1CCC[NH2+]1 72201519 171109707 /nfs/dbraw/zinc/10/97/07/171109707.db2.gz OKQAEXBVEXZGCP-SECBINFHSA-N 1 2 179.288 2.400 10 0 AEAELO C=Cc1c(C)c[nH+]cc1C 72231180 171109892 /nfs/dbraw/zinc/10/98/92/171109892.db2.gz MDMMYFSXDYTJAH-UHFFFAOYSA-N 1 2 133.194 2.341 10 0 AEAELO C=Cc1cc(C)cc(C)[nH+]1 72231242 171110512 /nfs/dbraw/zinc/11/05/12/171110512.db2.gz XHCCPUQVFMEKIZ-UHFFFAOYSA-N 1 2 133.194 2.341 10 0 AEAELO FC(F)(F)[C@@H]1CCCc2[nH]c[nH+]c21 76087281 171116698 /nfs/dbraw/zinc/11/66/98/171116698.db2.gz VMSJLVYOPFZKDL-RXMQYKEDSA-N 1 2 190.168 2.392 10 0 AEAELO FC(F)(F)[C@@H]1CCCc2[nH+]c[nH]c21 76087281 171116700 /nfs/dbraw/zinc/11/67/00/171116700.db2.gz VMSJLVYOPFZKDL-RXMQYKEDSA-N 1 2 190.168 2.392 10 0 AEAELO Nc1ccc(Cl)cc1-n1cc[nH+]c1 82387719 171121917 /nfs/dbraw/zinc/12/19/17/171121917.db2.gz MMJZMVQTPJGNQC-UHFFFAOYSA-N 1 2 193.637 2.108 10 0 AEAELO C[NH2+]c1ccc(O)c(SC)c1 95722162 171137157 /nfs/dbraw/zinc/13/71/57/171137157.db2.gz XEYWWJVSASDANG-UHFFFAOYSA-N 1 2 169.249 2.156 10 0 AEAELO Cc1cc[nH+]c(C)c1OC1CC1 95722583 171137435 /nfs/dbraw/zinc/13/74/35/171137435.db2.gz YTCHIVCLBDJKPU-UHFFFAOYSA-N 1 2 163.220 2.240 10 0 AEAELO CNc1ccc([NH2+]C)c(OC2CC2)c1 95724247 171138093 /nfs/dbraw/zinc/13/80/93/171138093.db2.gz GPYGDQGQKPZKPY-UHFFFAOYSA-N 1 2 192.262 2.311 10 0 AEAELO COc1ccc([NH2+]CCSC)cc1 41580149 171146696 /nfs/dbraw/zinc/14/66/96/171146696.db2.gz VHQMYGMGMWMRKX-UHFFFAOYSA-N 1 2 197.303 2.470 10 0 AEAELO CCCCc1c[nH+]c(C)[nH]1 104736500 171148294 /nfs/dbraw/zinc/14/82/94/171148294.db2.gz YMRPKBLFDBUOAJ-UHFFFAOYSA-N 1 2 138.214 2.061 10 0 AEAELO Nc1[nH+]c[nH]c1-c1cccc(Cl)c1 105866864 171149394 /nfs/dbraw/zinc/14/93/94/171149394.db2.gz PJAYWKPRAHIXMV-UHFFFAOYSA-N 1 2 193.637 2.312 10 0 AEAELO Nc1[nH+]c[nH]c1-c1ccc(Cl)cc1 105866867 171149593 /nfs/dbraw/zinc/14/95/93/171149593.db2.gz PJECLVLXMHQVQN-UHFFFAOYSA-N 1 2 193.637 2.312 10 0 AEAELO Nc1[nH+]c[nH]c1-c1ccccc1Cl 105866859 171149634 /nfs/dbraw/zinc/14/96/34/171149634.db2.gz MFEKKJGAQOWKRT-UHFFFAOYSA-N 1 2 193.637 2.312 10 0 AEAELO CC1(C)OCC[C@@H]1Nc1cccc[nH+]1 306239873 171157323 /nfs/dbraw/zinc/15/73/23/171157323.db2.gz QOSARIQWSFFKNS-VIFPVBQESA-N 1 2 192.262 2.061 10 0 AEAELO CCOC(=[NH2+])CC(=O)c1ccccc1 102940539 171163917 /nfs/dbraw/zinc/16/39/17/171163917.db2.gz GPQAELPAIMPDHO-UHFFFAOYSA-N 1 2 191.230 2.273 10 0 AEAELO c1cnc2c(c1)[C@H](n1cc[nH+]c1)CCC2 13808178 171166607 /nfs/dbraw/zinc/16/66/07/171166607.db2.gz QFNKKYLTOSVDJG-GFCCVEGCSA-N 1 2 199.257 2.204 10 0 in-vivo AEAELO c1cnc2c(c1)[C@@H](n1cc[nH+]c1)CCC2 13808180 171166610 /nfs/dbraw/zinc/16/66/10/171166610.db2.gz QFNKKYLTOSVDJG-LBPRGKRZSA-N 1 2 199.257 2.204 10 0 in-vivo AEAELO c1cnc2c(c1)CCC[C@@H]2n1cc[nH+]c1 13808224 171167093 /nfs/dbraw/zinc/16/70/93/171167093.db2.gz UNKWNOHUYIKBAS-NSHDSACASA-N 1 2 199.257 2.204 10 0 AEAELO c1cnc2c(c1)CCC[C@H]2n1cc[nH+]c1 13808222 171167164 /nfs/dbraw/zinc/16/71/64/171167164.db2.gz UNKWNOHUYIKBAS-LLVKDONJSA-N 1 2 199.257 2.204 10 0 AEAELO Nc1ccc(Cl)c(-n2cc[nH+]c2)c1 82387720 171168949 /nfs/dbraw/zinc/16/89/49/171168949.db2.gz YQLGXBPZPIIKGM-UHFFFAOYSA-N 1 2 193.637 2.108 10 0 AEAELO c1c[nH+]c(-c2ccc3c(c2)CCN3)[nH]1 82529886 171172304 /nfs/dbraw/zinc/17/23/04/171172304.db2.gz OUDSBEJDEXUDEZ-UHFFFAOYSA-N 1 2 185.230 2.045 10 0 AEAELO Nc1ccc(Cl)c(-c2[nH]cc[nH+]2)c1 82530764 171173307 /nfs/dbraw/zinc/17/33/07/171173307.db2.gz WUZKDRIVXJZOCX-UHFFFAOYSA-N 1 2 193.637 2.312 10 0 AEAELO Nc1ccc(Cl)cc1-c1[nH]cc[nH+]1 82530766 171173313 /nfs/dbraw/zinc/17/33/13/171173313.db2.gz BXTRHGNDTSAOLF-UHFFFAOYSA-N 1 2 193.637 2.312 10 0 AEAELO Cc1ccc2[nH+]c(NC3CC3)[nH]c2c1 82739719 171175232 /nfs/dbraw/zinc/17/52/32/171175232.db2.gz NPPSKODYAPDXAT-UHFFFAOYSA-N 1 2 187.246 2.446 10 0 AEAELO CC(C)c1cn2cccc(N)c2[nH+]1 83254391 171180482 /nfs/dbraw/zinc/18/04/82/171180482.db2.gz DICNYJPRYNUIQZ-UHFFFAOYSA-N 1 2 175.235 2.040 10 0 AEAELO Cc1ccccc1[C@H]1CCCN([NH3+])C1 77275560 171196221 /nfs/dbraw/zinc/19/62/21/171196221.db2.gz HMWNBBAMSKGXIQ-NSHDSACASA-N 1 2 190.290 2.048 10 0 AEAELO Cc1ccccc1C1CCN([NH3+])CC1 77275744 171196397 /nfs/dbraw/zinc/19/63/97/171196397.db2.gz QYWNCDFTAZTIFT-UHFFFAOYSA-N 1 2 190.290 2.048 10 0 AEAELO Cc1ccccc1[C@@H]1CCCN([NH3+])C1 77275557 171196519 /nfs/dbraw/zinc/19/65/19/171196519.db2.gz HMWNBBAMSKGXIQ-LLVKDONJSA-N 1 2 190.290 2.048 10 0 AEAELO C[Si](C)(C)Nc1ccc[nH+]c1 196383936 171219215 /nfs/dbraw/zinc/21/92/15/171219215.db2.gz QVGPSSZMADRGKQ-UHFFFAOYSA-N 1 2 166.300 2.328 10 0 AEAELO c1ccc(CCc2c[nH]c[nH+]2)cc1 84951809 171223305 /nfs/dbraw/zinc/22/33/05/171223305.db2.gz UFVVSLRERVDQAI-UHFFFAOYSA-N 1 2 172.231 2.195 10 0 AEAELO c1ccc(CCc2c[nH+]c[nH]2)cc1 84951809 171223306 /nfs/dbraw/zinc/22/33/06/171223306.db2.gz UFVVSLRERVDQAI-UHFFFAOYSA-N 1 2 172.231 2.195 10 0 AEAELO Cc1cc(-c2[nH+]ccn2C)ccc1O 156749892 344094713 /nfs/dbraw/zinc/09/47/13/344094713.db2.gz HQJWWROHIHGWRO-UHFFFAOYSA-N 1 2 188.230 2.101 10 0 AEAELO Cc1ccc[nH+]c1C[C@H]1CCC[C@@H]1O 159885859 344153944 /nfs/dbraw/zinc/15/39/44/344153944.db2.gz UCVWXUKECMMBOB-PWSUYJOCSA-N 1 2 191.274 2.094 10 0 AEAELO Cc1ccc([C@H](O)C2CC2)c(C)[nH+]1 160506394 344167502 /nfs/dbraw/zinc/16/75/02/344167502.db2.gz XKTSSJKGGPEEDZ-LLVKDONJSA-N 1 2 177.247 2.142 10 0 AEAELO C[C@H]1C[C@H]1c1[nH]c2ccc(O)cc2[nH+]1 161199351 344186800 /nfs/dbraw/zinc/18/68/00/344186800.db2.gz FKWCEMNJDOQWCD-POYBYMJQSA-N 1 2 188.230 2.392 10 0 AEAELO C[C@@H]1C[C@@H]1c1[nH]c2ccc(O)cc2[nH+]1 161198988 344186814 /nfs/dbraw/zinc/18/68/14/344186814.db2.gz FKWCEMNJDOQWCD-SVRRBLITSA-N 1 2 188.230 2.392 10 0 AEAELO C[C@@H]1C[C@H]1c1[nH]c2ccc(O)cc2[nH+]1 161199220 344186820 /nfs/dbraw/zinc/18/68/20/344186820.db2.gz FKWCEMNJDOQWCD-HTRCEHHLSA-N 1 2 188.230 2.392 10 0 AEAELO CC1(Nc2cccc[nH+]2)CC1 164078964 344236392 /nfs/dbraw/zinc/23/63/92/344236392.db2.gz NYTJOSUBHCAROS-UHFFFAOYSA-N 1 2 148.209 2.046 10 0 AEAELO Cc1c[nH]c(-c2cc(N)cc(F)c2)[nH+]1 165690295 344267423 /nfs/dbraw/zinc/26/74/23/344267423.db2.gz UJUFUYRZDGVTCZ-UHFFFAOYSA-N 1 2 191.209 2.106 10 0 AEAELO N[NH2+][C@H](C1CCCCC1)C1CCC1 167247817 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AEAELO Cc1cc[nH+]cc1N[C@H](C)C(F)F 228513384 344563325 /nfs/dbraw/zinc/56/33/25/344563325.db2.gz ZLAGCSUZNFBUAU-SSDOTTSWSA-N 1 2 186.205 2.456 10 0 AEAELO Cc1c[nH+]cc(C[C@@H]2CCC[C@H]2O)c1 228631620 344564707 /nfs/dbraw/zinc/56/47/07/344564707.db2.gz USOVNPUXAJGTTJ-NWDGAFQWSA-N 1 2 191.274 2.094 10 0 AEAELO Cc1c[nH+]cc(C[C@@H]2CCC[C@@H]2O)c1 228631612 344564865 /nfs/dbraw/zinc/56/48/65/344564865.db2.gz USOVNPUXAJGTTJ-RYUDHWBXSA-N 1 2 191.274 2.094 10 0 AEAELO Cc1c[nH+]cc(C[C@H]2CCC[C@@H]2O)c1 228631617 344564908 /nfs/dbraw/zinc/56/49/08/344564908.db2.gz USOVNPUXAJGTTJ-NEPJUHHUSA-N 1 2 191.274 2.094 10 0 AEAELO Cc1c[nH+]cc(C[C@H]2CCC[C@H]2O)c1 228631624 344564987 /nfs/dbraw/zinc/56/49/87/344564987.db2.gz USOVNPUXAJGTTJ-VXGBXAGGSA-N 1 2 191.274 2.094 10 0 AEAELO C[C@H]1CC([C@@H]([NH2+]N)C2CC2)C[C@H](C)C1 228723470 344566534 /nfs/dbraw/zinc/56/65/34/344566534.db2.gz UUZAZNBXXYBVRS-LNLATYFQSA-N 1 2 196.338 2.301 10 0 AEAELO CC(C)[C@H]([NH2+]N)[C@@H]1CCC[C@@H](C)C1 228699193 344566567 /nfs/dbraw/zinc/56/65/67/344566567.db2.gz PVMBNSPPYYKRRI-MXWKQRLJSA-N 1 2 184.327 2.301 10 0 AEAELO CC(C)[C@H]([NH2+]N)[C@H]1CCC[C@@H](C)C1 228699204 344566664 /nfs/dbraw/zinc/56/66/64/344566664.db2.gz PVMBNSPPYYKRRI-VWYCJHECSA-N 1 2 184.327 2.301 10 0 AEAELO CC[C@H]([NH2+]N)[C@H]1CCC[C@@H](C)C1 228710207 344566787 /nfs/dbraw/zinc/56/67/87/344566787.db2.gz JHDWYTGTCWNPCZ-UTLUCORTSA-N 1 2 170.300 2.055 10 0 AEAELO CC[C@H]([NH2+]N)[C@@H]1CCC[C@@H](C)C1 228710184 344566842 /nfs/dbraw/zinc/56/68/42/344566842.db2.gz JHDWYTGTCWNPCZ-BBBLOLIVSA-N 1 2 170.300 2.055 10 0 AEAELO FC1(c2sccc2Cl)C[NH2+]C1 229955739 344621579 /nfs/dbraw/zinc/62/15/79/344621579.db2.gz XPBCRLFTBVUYNJ-UHFFFAOYSA-N 1 2 191.658 2.170 10 0 AEAELO CC(C)CNc1cc(N)cc(Cl)[nH+]1 228873075 344572927 /nfs/dbraw/zinc/57/29/27/344572927.db2.gz UKAYEAKDRUHBEU-UHFFFAOYSA-N 1 2 199.685 2.385 10 0 AEAELO Nc1cc(Cl)[nH+]c(NCC2CC2)c1 228876712 344573015 /nfs/dbraw/zinc/57/30/15/344573015.db2.gz FDHFIGQVQAFMRC-UHFFFAOYSA-N 1 2 197.669 2.139 10 0 AEAELO COc1cc(NC2(C)CC2)cc[nH+]1 228887337 344573314 /nfs/dbraw/zinc/57/33/14/344573314.db2.gz QTEVNFFSANGTPZ-UHFFFAOYSA-N 1 2 178.235 2.055 10 0 AEAELO COc1ccc[nH+]c1NC1(C)CC1 228884578 344573384 /nfs/dbraw/zinc/57/33/84/344573384.db2.gz HMZTVNFDFLSNBC-UHFFFAOYSA-N 1 2 178.235 2.055 10 0 AEAELO CC1(Nc2c[nH+]cc(N)c2)CCC1 228950535 344577403 /nfs/dbraw/zinc/57/74/03/344577403.db2.gz QCBALRXHXGSWMW-UHFFFAOYSA-N 1 2 177.251 2.018 10 0 AEAELO CCNc1c[nH+]cc(NC2(C)CC2)c1 228950161 344577480 /nfs/dbraw/zinc/57/74/80/344577480.db2.gz VITDGISXFUBDLV-UHFFFAOYSA-N 1 2 191.278 2.478 10 0 AEAELO CNc1c[nH+]cc(NC2(C)CC2)c1 228949911 344577500 /nfs/dbraw/zinc/57/75/00/344577500.db2.gz QLWSVZBOOAXDGI-UHFFFAOYSA-N 1 2 177.251 2.088 10 0 AEAELO Nc1c[nH+]cc(NCCC2CCC2)c1 229148458 344584076 /nfs/dbraw/zinc/58/40/76/344584076.db2.gz HGVFUQFHJKQUOF-UHFFFAOYSA-N 1 2 191.278 2.266 10 0 AEAELO C[C@@H]1CC[C@H]([C@@H]([NH2+]N)C(C)(C)C)C1 229221926 344586208 /nfs/dbraw/zinc/58/62/08/344586208.db2.gz XNEXQVGPHIXPJU-KXUCPTDWSA-N 1 2 184.327 2.301 10 0 AEAELO C[C@@H]1CC[C@@H]([C@@H]([NH2+]N)C(C)(C)C)C1 229221943 344586236 /nfs/dbraw/zinc/58/62/36/344586236.db2.gz XNEXQVGPHIXPJU-OPRDCNLKSA-N 1 2 184.327 2.301 10 0 AEAELO C[C@@H]1C[C@@H]1Nc1cc(N)cc(Cl)[nH+]1 229536629 344600938 /nfs/dbraw/zinc/60/09/38/344600938.db2.gz HOGCDVBNBRQRAE-VDTYLAMSSA-N 1 2 197.669 2.138 10 0 AEAELO C[C@H]1C[C@@H]1Nc1cc(N)cc(Cl)[nH+]1 229536640 344600942 /nfs/dbraw/zinc/60/09/42/344600942.db2.gz HOGCDVBNBRQRAE-FSPLSTOPSA-N 1 2 197.669 2.138 10 0 AEAELO C[C@@H]1C[C@H]1Nc1cc(N)cc(Cl)[nH+]1 229536649 344600987 /nfs/dbraw/zinc/60/09/87/344600987.db2.gz HOGCDVBNBRQRAE-IYSWYEEDSA-N 1 2 197.669 2.138 10 0 AEAELO C[C@H]1C[C@H]1Nc1cc(N)cc(Cl)[nH+]1 229536659 344601017 /nfs/dbraw/zinc/60/10/17/344601017.db2.gz HOGCDVBNBRQRAE-CAHLUQPWSA-N 1 2 197.669 2.138 10 0 AEAELO Nc1cc(Cl)[nH+]c(NC2CCC2)c1 229538447 344601199 /nfs/dbraw/zinc/60/11/99/344601199.db2.gz BCMJHOMRDIOPMB-UHFFFAOYSA-N 1 2 197.669 2.282 10 0 AEAELO Cc1ccoc1[C@H]1[NH2+]CCCS1 229539077 344601563 /nfs/dbraw/zinc/60/15/63/344601563.db2.gz ULEJFLSTTIXPSV-VIFPVBQESA-N 1 2 183.276 2.313 10 0 AEAELO Cc1ccoc1[C@@H]1[NH2+]CCCS1 229539069 344601781 /nfs/dbraw/zinc/60/17/81/344601781.db2.gz ULEJFLSTTIXPSV-SECBINFHSA-N 1 2 183.276 2.313 10 0 AEAELO Cc1cc(-c2ccc[nH+]c2N)ccn1 229579391 344606673 /nfs/dbraw/zinc/60/66/73/344606673.db2.gz QIIOLQAPVBCYEC-UHFFFAOYSA-N 1 2 185.230 2.034 10 0 AEAELO CC[C@@H]1CCC[C@]1([NH3+])C(F)(F)F 229667347 344610028 /nfs/dbraw/zinc/61/00/28/344610028.db2.gz FPCJONQBBYSANA-RNFRBKRXSA-N 1 2 181.201 2.456 10 0 AEAELO CC[C@@H]1CCC[C@@]1([NH3+])C(F)(F)F 229667333 344610075 /nfs/dbraw/zinc/61/00/75/344610075.db2.gz FPCJONQBBYSANA-RQJHMYQMSA-N 1 2 181.201 2.456 10 0 AEAELO [NH3+][C@@H](c1cc(F)cc(F)c1)C(F)F 229942289 344620610 /nfs/dbraw/zinc/62/06/10/344620610.db2.gz KNSQGYFLXUONNB-ZETCQYMHSA-N 1 2 193.143 2.230 10 0 AEAELO C[NH2+][C@H](c1cccs1)C(F)F 229940981 344620678 /nfs/dbraw/zinc/62/06/78/344620678.db2.gz CKGMORAIMIYUNY-ZCFIWIBFSA-N 1 2 177.219 2.274 10 0 AEAELO C[NH2+][C@@H](c1cccs1)C(F)F 229940973 344620789 /nfs/dbraw/zinc/62/07/89/344620789.db2.gz CKGMORAIMIYUNY-LURJTMIESA-N 1 2 177.219 2.274 10 0 AEAELO C[NH2+][C@H](c1ccsc1)C(F)F 229941173 344620796 /nfs/dbraw/zinc/62/07/96/344620796.db2.gz DVVIFCWAHPTOBR-ZCFIWIBFSA-N 1 2 177.219 2.274 10 0 AEAELO C[NH2+][C@@H](c1ccsc1)C(F)F 229941168 344620818 /nfs/dbraw/zinc/62/08/18/344620818.db2.gz DVVIFCWAHPTOBR-LURJTMIESA-N 1 2 177.219 2.274 10 0 AEAELO CC(C)[C@@H]1CCC[C@H]([NH2+]N(C)C)C1 230997009 344647166 /nfs/dbraw/zinc/64/71/66/344647166.db2.gz WJZCERBMTDHNCY-MNOVXSKESA-N 1 2 184.327 2.267 10 0 AEAELO CC(C)[C@@H]1CCC[C@@H]([NH2+]N(C)C)C1 230997003 344647218 /nfs/dbraw/zinc/64/72/18/344647218.db2.gz WJZCERBMTDHNCY-GHMZBOCLSA-N 1 2 184.327 2.267 10 0 AEAELO CC(C)[C@H]1CCC[C@H]([NH2+]N(C)C)C1 230997012 344647248 /nfs/dbraw/zinc/64/72/48/344647248.db2.gz WJZCERBMTDHNCY-QWRGUYRKSA-N 1 2 184.327 2.267 10 0 AEAELO CC(C)[C@H]1CCC[C@@H]([NH2+]N(C)C)C1 230997006 344647306 /nfs/dbraw/zinc/64/73/06/344647306.db2.gz WJZCERBMTDHNCY-WDEREUQCSA-N 1 2 184.327 2.267 10 0 AEAELO Cc1cc([C@H](O)C2CC2)cc(C)[nH+]1 231658376 344655964 /nfs/dbraw/zinc/65/59/64/344655964.db2.gz VTDUPQCKPDIBOR-LLVKDONJSA-N 1 2 177.247 2.142 10 0 AEAELO CC[C@H](O)c1cc(C)[nH+]c(C)c1 231658492 344656010 /nfs/dbraw/zinc/65/60/10/344656010.db2.gz YSLOASYUFFVZCL-JTQLQIEISA-N 1 2 165.236 2.142 10 0 AEAELO Cc1cc([C@H](O)C(C)C)cc(C)[nH+]1 231658823 344656019 /nfs/dbraw/zinc/65/60/19/344656019.db2.gz PHWXQQMFQQZDKL-LLVKDONJSA-N 1 2 179.263 2.388 10 0 AEAELO Cc1cc([C@@H](O)C2CC2)cc(C)[nH+]1 231658373 344656080 /nfs/dbraw/zinc/65/60/80/344656080.db2.gz VTDUPQCKPDIBOR-NSHDSACASA-N 1 2 177.247 2.142 10 0 AEAELO Cc1cc([C@@H](O)C(C)C)cc(C)[nH+]1 231658820 344656106 /nfs/dbraw/zinc/65/61/06/344656106.db2.gz PHWXQQMFQQZDKL-NSHDSACASA-N 1 2 179.263 2.388 10 0 AEAELO CC[C@@H](O)c1cc(C)[nH+]c(C)c1 231658490 344656145 /nfs/dbraw/zinc/65/61/45/344656145.db2.gz YSLOASYUFFVZCL-SNVBAGLBSA-N 1 2 165.236 2.142 10 0 AEAELO CCC[C@H]1C[C@@H]1Nc1cc(C)[nH+]cn1 231662437 344656377 /nfs/dbraw/zinc/65/63/77/344656377.db2.gz OUTXVBKTQKXIJO-UWVGGRQHSA-N 1 2 191.278 2.386 10 0 AEAELO CCC[C@H]1C[C@H]1Nc1cc(C)[nH+]cn1 231662445 344656416 /nfs/dbraw/zinc/65/64/16/344656416.db2.gz OUTXVBKTQKXIJO-VHSXEESVSA-N 1 2 191.278 2.386 10 0 AEAELO CCC[C@@H]1C[C@@H]1Nc1cc(C)[nH+]cn1 231662434 344656536 /nfs/dbraw/zinc/65/65/36/344656536.db2.gz OUTXVBKTQKXIJO-ZJUUUORDSA-N 1 2 191.278 2.386 10 0 AEAELO CCOC(=[NH2+])c1cc(C)nc(C)c1 231669417 344656982 /nfs/dbraw/zinc/65/69/82/344656982.db2.gz SVHRNKUMRVODBR-UHFFFAOYSA-N 1 2 178.235 2.060 10 0 AEAELO Cc1cc(-c2[nH]cc[nH+]2)cc(C)n1 231669429 344657023 /nfs/dbraw/zinc/65/70/23/344657023.db2.gz SSFRVSXVRAFPKC-UHFFFAOYSA-N 1 2 173.219 2.089 10 0 AEAELO COCc1cn2c([nH+]1)C[C@H](C)C[C@H]2C 231720465 344658082 /nfs/dbraw/zinc/65/80/82/344658082.db2.gz JEUOEYFCLYHJMI-RKDXNWHRSA-N 1 2 194.278 2.173 10 0 AEAELO COCc1cn2c([nH+]1)C[C@H](C)C[C@@H]2C 231720457 344658098 /nfs/dbraw/zinc/65/80/98/344658098.db2.gz JEUOEYFCLYHJMI-BDAKNGLRSA-N 1 2 194.278 2.173 10 0 AEAELO COCc1cn2c([nH+]1)C[C@@H](C)C[C@H]2C 231720461 344658274 /nfs/dbraw/zinc/65/82/74/344658274.db2.gz JEUOEYFCLYHJMI-DTWKUNHWSA-N 1 2 194.278 2.173 10 0 AEAELO COCc1cn2c([nH+]1)C[C@@H](C)C[C@@H]2C 231720455 344658322 /nfs/dbraw/zinc/65/83/22/344658322.db2.gz JEUOEYFCLYHJMI-IUCAKERBSA-N 1 2 194.278 2.173 10 0 AEAELO Cc1cc([N@H+]2CC[C@@H]2C)c(C)cc1N 232074584 344671240 /nfs/dbraw/zinc/67/12/40/344671240.db2.gz LFBWBKWDWZVMAG-JTQLQIEISA-N 1 2 190.290 2.484 10 0 AEAELO Cc1cc([N@@H+]2CC[C@@H]2C)c(C)cc1N 232074584 344671242 /nfs/dbraw/zinc/67/12/42/344671242.db2.gz LFBWBKWDWZVMAG-JTQLQIEISA-N 1 2 190.290 2.484 10 0 AEAELO Cc1cc([N@H+]2CC[C@H]2C)c(C)cc1N 232074586 344671268 /nfs/dbraw/zinc/67/12/68/344671268.db2.gz LFBWBKWDWZVMAG-SNVBAGLBSA-N 1 2 190.290 2.484 10 0 AEAELO Cc1cc([N@@H+]2CC[C@H]2C)c(C)cc1N 232074586 344671270 /nfs/dbraw/zinc/67/12/70/344671270.db2.gz LFBWBKWDWZVMAG-SNVBAGLBSA-N 1 2 190.290 2.484 10 0 AEAELO CCCNc1cc[nH+]cc1F 232112213 344672647 /nfs/dbraw/zinc/67/26/47/344672647.db2.gz NHELYSMKESTLON-UHFFFAOYSA-N 1 2 154.188 2.043 10 0 AEAELO Cc1cc(N)c[nH+]c1CC(C)C 232624639 344686293 /nfs/dbraw/zinc/68/62/93/344686293.db2.gz IMZWKOJYQZDTAM-UHFFFAOYSA-N 1 2 164.252 2.171 10 0 AEAELO CC(C)=CCNc1cc[nH+]c(C)n1 232644189 344686690 /nfs/dbraw/zinc/68/66/90/344686690.db2.gz CUNOVPWGYMCBTO-UHFFFAOYSA-N 1 2 177.251 2.163 10 0 AEAELO Cc1[nH+]c(CC(C)C)ccc1N 232662537 344687538 /nfs/dbraw/zinc/68/75/38/344687538.db2.gz FTUMPJFUNYGIKG-UHFFFAOYSA-N 1 2 164.252 2.171 10 0 AEAELO CC(C)Nc1cc(N)cc(Cl)[nH+]1 232670507 344687548 /nfs/dbraw/zinc/68/75/48/344687548.db2.gz ASIONTDIQNSLCY-UHFFFAOYSA-N 1 2 185.658 2.138 10 0 AEAELO Cc1cc(N)c[nH+]c1C(C)C 232743603 344688992 /nfs/dbraw/zinc/68/89/92/344688992.db2.gz XMYAOHBETPZLDR-UHFFFAOYSA-N 1 2 150.225 2.096 10 0 AEAELO CC1(C)C[C@H]1[C@H]([NH2+]N)C1CCCCC1 232797686 344691457 /nfs/dbraw/zinc/69/14/57/344691457.db2.gz PVDYDKGAVZHKQA-WDEREUQCSA-N 1 2 196.338 2.445 10 0 AEAELO CC1(CNc2c[nH+]cc(N)c2)CCC1 232814673 344692416 /nfs/dbraw/zinc/69/24/16/344692416.db2.gz KMRCLPRFFYMCMX-UHFFFAOYSA-N 1 2 191.278 2.266 10 0 AEAELO CC1(C)C[C@@H]1[C@@H]([NH2+]N)C1CCCCC1 232816430 344692872 /nfs/dbraw/zinc/69/28/72/344692872.db2.gz PVDYDKGAVZHKQA-MNOVXSKESA-N 1 2 196.338 2.445 10 0 AEAELO CC1(Nc2cc(N)cc(Cl)[nH+]2)CC1 232817533 344693017 /nfs/dbraw/zinc/69/30/17/344693017.db2.gz NXNAAMUVBBXFKB-UHFFFAOYSA-N 1 2 197.669 2.282 10 0 AEAELO CC1(C)C[C@@H]1[C@H]([NH2+]N)C1CCCCC1 232847061 344694435 /nfs/dbraw/zinc/69/44/35/344694435.db2.gz PVDYDKGAVZHKQA-GHMZBOCLSA-N 1 2 196.338 2.445 10 0 AEAELO C[C@@H]1SCC[C@@H]1[NH2+]OC(C)(C)C 235310161 344742849 /nfs/dbraw/zinc/74/28/49/344742849.db2.gz SKDFEIRPEMTNGD-YUMQZZPRSA-N 1 2 189.324 2.200 10 0 AEAELO CC1(C)C[C@H]1[C@@H]([NH2+]N)C1CCCCC1 232996955 344698156 /nfs/dbraw/zinc/69/81/56/344698156.db2.gz PVDYDKGAVZHKQA-QWRGUYRKSA-N 1 2 196.338 2.445 10 0 AEAELO CCCCc1cc(N)nc(C2CC2)[nH+]1 233004636 344698821 /nfs/dbraw/zinc/69/88/21/344698821.db2.gz XLSFCKKIIHLJPX-UHFFFAOYSA-N 1 2 191.278 2.279 10 0 AEAELO CCCNc1cc(N)cc(Cl)[nH+]1 233194145 344699812 /nfs/dbraw/zinc/69/98/12/344699812.db2.gz ZAZWBPMCJFZIIF-UHFFFAOYSA-N 1 2 185.658 2.139 10 0 AEAELO CCN(CC)c1cc(N)cc(Cl)[nH+]1 233448970 344702280 /nfs/dbraw/zinc/70/22/80/344702280.db2.gz AUKAPSNGKCMKCH-UHFFFAOYSA-N 1 2 199.685 2.163 10 0 AEAELO CC[NH2+]c1cc(C)c(O)cc1C 233632413 344703132 /nfs/dbraw/zinc/70/31/32/344703132.db2.gz VHTOOGBVJGWKBB-UHFFFAOYSA-N 1 2 165.236 2.441 10 0 AEAELO CCNc1[nH]c2cc(F)ccc2[nH+]1 233646311 344703613 /nfs/dbraw/zinc/70/36/13/344703613.db2.gz PLQVCGUDBBMBLC-UHFFFAOYSA-N 1 2 179.198 2.134 10 0 AEAELO CC[C@@H]1C[C@H]1Nc1c[nH+]cc(NC)c1 233916082 344706623 /nfs/dbraw/zinc/70/66/23/344706623.db2.gz IKIQCMARWLDLRX-LDYMZIIASA-N 1 2 191.278 2.334 10 0 AEAELO CC[C@@H]1C[C@@H]1Nc1ccc(OC)c[nH+]1 233918911 344706819 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192.262 2.301 10 0 AEAELO CNc1cc[nH+]c([C@@H]2CC2(C)C)n1 234496204 344721727 /nfs/dbraw/zinc/72/17/27/344721727.db2.gz AWIFGZPMBWXBSC-ZETCQYMHSA-N 1 2 177.251 2.032 10 0 AEAELO CNc1cc[nH+]c([C@H]2CC2(C)C)n1 234496393 344721928 /nfs/dbraw/zinc/72/19/28/344721928.db2.gz AWIFGZPMBWXBSC-SSDOTTSWSA-N 1 2 177.251 2.032 10 0 AEAELO COc1ccc(NCC=C(C)C)[nH+]c1 234854374 344729722 /nfs/dbraw/zinc/72/97/22/344729722.db2.gz TWQMCJCVSOMLLR-UHFFFAOYSA-N 1 2 192.262 2.468 10 0 AEAELO COc1ccc(NC2(C)CC2)[nH+]c1 234966615 344731246 /nfs/dbraw/zinc/73/12/46/344731246.db2.gz ZWRNAMZNSABAOC-UHFFFAOYSA-N 1 2 178.235 2.055 10 0 AEAELO COc1ccc(NC2CC=CC2)[nH+]c1 234970466 344731301 /nfs/dbraw/zinc/73/13/01/344731301.db2.gz BMLQLAONIIXGRI-UHFFFAOYSA-N 1 2 190.246 2.221 10 0 AEAELO COc1ccc(NC[C@@H]2C[C@H]2C)[nH+]c1 234989986 344731312 /nfs/dbraw/zinc/73/13/12/344731312.db2.gz OLSIMMGTMFFTKO-BDAKNGLRSA-N 1 2 192.262 2.158 10 0 AEAELO COc1ccc(NC[C@@H]2C[C@@H]2C)[nH+]c1 234989556 344731317 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/nfs/dbraw/zinc/08/56/11/573085611.db2.gz AQNJHCBOQMLISS-GMSGAONNSA-N 1 2 192.262 2.098 10 0 AEAELO ONc1[nH+]ccc2ccccc12 115308467 573183540 /nfs/dbraw/zinc/18/35/40/573183540.db2.gz UHBBUYWJQYEPFM-UHFFFAOYSA-N 1 2 160.176 2.036 10 0 AEAELO COc1cc2[nH+]c[nH]c2cc1Cl 115458533 573199449 /nfs/dbraw/zinc/19/94/49/573199449.db2.gz RAPIBSLFOCQMBW-UHFFFAOYSA-N 1 2 182.610 2.225 10 0 AEAELO c1ccc2c(c1)CCn1cc[nH+]c1-2 90755113 573200390 /nfs/dbraw/zinc/20/03/90/573200390.db2.gz GMSPBBGIMCSHSZ-UHFFFAOYSA-N 1 2 170.215 2.106 10 0 AEAELO Cc1[nH+]c([C@H]2CC2(C)C)nc(N)c1C 235937196 573200601 /nfs/dbraw/zinc/20/06/01/573200601.db2.gz XFHMYGNEJCPWGY-MRVPVSSYSA-N 1 2 191.278 2.189 10 0 AEAELO C[NH2+]C1=CC(C)(C)CC(=S)C1 238312891 573205686 /nfs/dbraw/zinc/20/56/86/573205686.db2.gz LEQWIVMRAOWGLO-UHFFFAOYSA-N 1 2 169.293 2.333 10 0 AEAELO Cc1[nH]c2ccc(C(C)(C)O)cc2[nH+]1 257964792 573209040 /nfs/dbraw/zinc/20/90/40/573209040.db2.gz CBAZJTDTJNWEBU-UHFFFAOYSA-N 1 2 190.246 2.099 10 0 AEAELO Cc1[nH]c2cc(C(C)(C)O)ccc2[nH+]1 257964792 573209046 /nfs/dbraw/zinc/20/90/46/573209046.db2.gz CBAZJTDTJNWEBU-UHFFFAOYSA-N 1 2 190.246 2.099 10 0 AEAELO Nc1c[nH+]cc2c1-c1ccccc1C2 257758512 573212690 /nfs/dbraw/zinc/21/26/90/573212690.db2.gz BVDDHKHGKBCXGL-UHFFFAOYSA-N 1 2 182.226 2.235 10 0 AEAELO Cc1ccc(C(C)(C)C[C@H](C)O)c[nH+]1 82817091 573213069 /nfs/dbraw/zinc/21/30/69/573213069.db2.gz WPIOBQMGOQGMHC-JTQLQIEISA-N 1 2 193.290 2.439 10 0 AEAELO CCSc1nc(N)c(CC)c(C)[nH+]1 238307419 573213179 /nfs/dbraw/zinc/21/31/79/573213179.db2.gz HIZQTDICQHJQSE-UHFFFAOYSA-N 1 2 197.307 2.042 10 0 AEAELO Cc1ccc[nH+]c1CCn1cccc1 404853416 573225364 /nfs/dbraw/zinc/22/53/64/573225364.db2.gz PYLYVZTVFFBUIE-UHFFFAOYSA-N 1 2 186.258 2.434 10 0 AEAELO CO[C@@H](c1cccc(C)c1)[NH+](C)C 259037942 573225954 /nfs/dbraw/zinc/22/59/54/573225954.db2.gz AQTAGYCEIOLVHV-NSHDSACASA-N 1 2 179.263 2.202 10 0 AEAELO CC[C@H](O)[C@@H](C)Cc1ccc[nH+]c1C 308520695 573229894 /nfs/dbraw/zinc/22/98/94/573229894.db2.gz XPTZDVCCQYFZMS-CABZTGNLSA-N 1 2 193.290 2.340 10 0 AEAELO CC[C@@H](O)[C@@H](C)Cc1ccc[nH+]c1C 308520696 573229910 /nfs/dbraw/zinc/22/99/10/573229910.db2.gz XPTZDVCCQYFZMS-JOYOIKCWSA-N 1 2 193.290 2.340 10 0 AEAELO CCSCc1cn(CC)c[nH+]1 258242564 573237058 /nfs/dbraw/zinc/23/70/58/573237058.db2.gz QTSGVIKNXYMNGC-UHFFFAOYSA-N 1 2 170.281 2.156 10 0 AEAELO C[NH+]=C1Nc2ccccc2CS1 238318616 573251596 /nfs/dbraw/zinc/25/15/96/573251596.db2.gz LGPKOBVDJZHFEH-UHFFFAOYSA-N 1 2 178.260 2.140 10 0 AEAELO CCC1(C[C@H]([NH2+]N)C(C)C)CCC1 308328509 573251975 /nfs/dbraw/zinc/25/19/75/573251975.db2.gz IRROBGKKSKRAPT-JTQLQIEISA-N 1 2 184.327 2.445 10 0 AEAELO Cc1[nH]c2cc(-c3cc[nH]n3)ccc2[nH+]1 259063585 573271845 /nfs/dbraw/zinc/27/18/45/573271845.db2.gz BRORANBPUNHWFV-UHFFFAOYSA-N 1 2 198.229 2.261 10 0 AEAELO Cc1[nH]c2ccc(-c3cc[nH]n3)cc2[nH+]1 259063585 573271850 /nfs/dbraw/zinc/27/18/50/573271850.db2.gz BRORANBPUNHWFV-UHFFFAOYSA-N 1 2 198.229 2.261 10 0 AEAELO Cc1[nH+]cccc1CCC[C@H](C)O 238432325 573274473 /nfs/dbraw/zinc/27/44/73/573274473.db2.gz QITJAMYPTPXIBB-VIFPVBQESA-N 1 2 179.263 2.094 10 0 AEAELO C[NH2+]c1ccc(O)cc1OCC1CC1 238335455 573296108 /nfs/dbraw/zinc/29/61/08/573296108.db2.gz SFNADNXIGHAJLJ-UHFFFAOYSA-N 1 2 193.246 2.223 10 0 AEAELO C[NH2+]c1ccc(OC(C)C)cc1O 238335581 573298529 /nfs/dbraw/zinc/29/85/29/573298529.db2.gz BACLPPJHZLBGTM-UHFFFAOYSA-N 1 2 181.235 2.221 10 0 AEAELO C[NH2+][C@@H]1N(CC(C)(C)C)N=NC1(C)C 238338856 573303182 /nfs/dbraw/zinc/30/31/82/573303182.db2.gz ZCSVPZJRRWFSHD-MRVPVSSYSA-N 1 2 198.314 2.039 10 0 AEAELO CC[C@H]1C[C@]1(O)c1ccc(C)[nH+]c1C 86200046 573303326 /nfs/dbraw/zinc/30/33/26/573303326.db2.gz OVBDOOWLZQNKMD-CMPLNLGQSA-N 1 2 191.274 2.316 10 0 AEAELO Cc1cccc(-c2[nH]c(C)c(N)[nH+]2)c1 106777043 573313566 /nfs/dbraw/zinc/31/35/66/573313566.db2.gz NDTSZYYUBDQSJL-UHFFFAOYSA-N 1 2 187.246 2.276 10 0 AEAELO Cc1[nH]c(-c2ccc(F)cc2)[nH+]c1N 106777723 573313828 /nfs/dbraw/zinc/31/38/28/573313828.db2.gz BITXKCIENLOGFP-UHFFFAOYSA-N 1 2 191.209 2.106 10 0 AEAELO CC[C@@H](C)[C@H]1CCCCCN1[NH3+] 74310735 573314959 /nfs/dbraw/zinc/31/49/59/573314959.db2.gz NTYZHAVTCNRULR-NXEZZACHSA-N 1 2 170.300 2.151 10 0 AEAELO COC(=[NH2+])Nc1ccc(Cl)cc1 238342568 573325729 /nfs/dbraw/zinc/32/57/29/573325729.db2.gz RODXLPXBPYRKMI-UHFFFAOYSA-N 1 2 184.626 2.333 10 0 AEAELO C(=Cc1c[nH]c[nH+]1)c1ccsn1 143562309 573329456 /nfs/dbraw/zinc/32/94/56/573329456.db2.gz UMGMLJROYVOTPR-OWOJBTEDSA-N 1 2 177.232 2.037 10 0 AEAELO COc1ccc([NH2+]CCCF)c(N)c1 308549033 573331652 /nfs/dbraw/zinc/33/16/52/573331652.db2.gz PCAMFJSCGWAFLK-UHFFFAOYSA-N 1 2 198.241 2.049 10 0 AEAELO Cc1ccc(O)c(-c2c[nH]c[nH+]2)c1 117619791 573357837 /nfs/dbraw/zinc/35/78/37/573357837.db2.gz QCQWMLZTPVTBGR-UHFFFAOYSA-N 1 2 174.203 2.091 10 0 AEAELO Cc1cncc(-c2c[nH+]c(N)c(C)c2)c1 129746481 573361808 /nfs/dbraw/zinc/36/18/08/573361808.db2.gz BWJCSRIOLBRIEW-UHFFFAOYSA-N 1 2 199.257 2.343 10 0 AEAELO [NH3+][C@@H]1c2ccccc2[C@@H](F)C1(F)F 117746980 573362191 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