smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)[nH+]c(C2CC2)c1 238512535 573777193 /nfs/dbraw/zinc/77/71/93/573777193.db2.gz RTOKIEHQUWYKGS-UHFFFAOYSA-N 1 1 147.221 2.576 40 0 AFABMO CCCC[N@H+]1CCc2ccccc2C1 1663977 342955182 /nfs/dbraw/zinc/95/51/82/342955182.db2.gz QDRWTFOJAASVDI-UHFFFAOYSA-N 1 1 189.302 2.845 40 0 AFABMO CC(C)[C@H]1CC[C@H](C)CC[N@H+]1C 1675302 342956769 /nfs/dbraw/zinc/95/67/69/342956769.db2.gz RYTGNQQRMITKOV-WDEREUQCSA-N 1 1 169.312 2.763 40 0 AFABMO C[C@H]1CCCC[N@H+]1CC(C)(C)C 5521583 343004310 /nfs/dbraw/zinc/00/43/10/343004310.db2.gz LJSAUTVFLKRYFD-JTQLQIEISA-N 1 1 169.312 2.907 40 0 AFABMO CC1=[NH+]C(C)(C)c2ccccc2N1 6667012 343016080 /nfs/dbraw/zinc/01/60/80/343016080.db2.gz SSWNFGQAAJBXCD-UHFFFAOYSA-N 1 1 174.247 2.575 40 0 AFABMO Cc1[nH+]ccn1[C@@H](C)c1ccccc1 17022433 343045529 /nfs/dbraw/zinc/04/55/29/343045529.db2.gz CILDGVODBJAMGO-JTQLQIEISA-N 1 1 186.258 2.801 40 0 in-man AFABMO C[N@H+]1CCC[C@H]1c1ccc(F)cc1 28104761 343091890 /nfs/dbraw/zinc/09/18/90/343091890.db2.gz QTNQNWWSYCSLGC-NSHDSACASA-N 1 1 179.238 2.592 40 0 AFABMO Cc1c[nH+]c(Nc2ccccc2)c(N)c1 36242901 343142890 /nfs/dbraw/zinc/14/28/90/343142890.db2.gz UTNVUNUNSPJIRE-UHFFFAOYSA-N 1 1 199.257 2.716 40 0 AFABMO Cc1ccc[nH+]c1NC(C)(C)C 51971064 343297298 /nfs/dbraw/zinc/29/72/98/343297298.db2.gz YLNITNIQZMQEBR-UHFFFAOYSA-N 1 1 164.252 2.600 40 0 AFABMO Cc1cncc([C@@H]2CCCC[N@@H+]2C)c1 72211354 343564214 /nfs/dbraw/zinc/56/42/14/343564214.db2.gz AZEXXNIQKRGAFL-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC(C)[N@H+]1CCC[C@H]1c1ccoc1 72221599 343565110 /nfs/dbraw/zinc/56/51/10/343565110.db2.gz WPWBBIHZDYMXGH-NSHDSACASA-N 1 1 179.263 2.825 40 0 AFABMO C[N@H+]1CCC[C@@H]1c1cccs1 72221638 343565320 /nfs/dbraw/zinc/56/53/20/343565320.db2.gz AGGVOBMIIGKVIE-MRVPVSSYSA-N 1 1 167.277 2.515 40 0 AFABMO CCC[N@H+]1CCC[C@@H]1c1ccoc1 72221600 343565351 /nfs/dbraw/zinc/56/53/51/343565351.db2.gz PWGMCRGMQIXHND-LLVKDONJSA-N 1 1 179.263 2.827 40 0 AFABMO C[N@H+]1CCC[C@H]1c1cccs1 72221639 343565371 /nfs/dbraw/zinc/56/53/71/343565371.db2.gz AGGVOBMIIGKVIE-QMMMGPOBSA-N 1 1 167.277 2.515 40 0 AFABMO C1=C[C@H]2CC[C@@H]1[N@@H+](Cc1ccccc1)C2 15022503 166079870 /nfs/dbraw/zinc/07/98/70/166079870.db2.gz XIJKPWGJZNKVHS-UONOGXRCSA-N 1 1 199.297 2.837 40 0 AFABMO C1=C[C@H]2CC[C@@H]1C[N@@H+]2Cc1ccccc1 2570423 166080062 /nfs/dbraw/zinc/08/00/62/166080062.db2.gz XIJKPWGJZNKVHS-KGLIPLIRSA-N 1 1 199.297 2.837 40 0 AFABMO C=C/C=C\C[N@H+](C)Cc1ccccc1 5495701 166141961 /nfs/dbraw/zinc/14/19/61/166141961.db2.gz FKDSCCBKISBSFR-YWEYNIOJSA-N 1 1 187.286 2.861 40 0 AFABMO C=C/C=C/C[N@H+](C)Cc1ccccc1 1581108 166141976 /nfs/dbraw/zinc/14/19/76/166141976.db2.gz FKDSCCBKISBSFR-XBXARRHUSA-N 1 1 187.286 2.861 40 0 AFABMO C=Cc1ccc(N(CC)CC)[nH+]c1C 72224314 166222296 /nfs/dbraw/zinc/22/22/96/166222296.db2.gz MOQNQQCWKXFSEH-UHFFFAOYSA-N 1 1 190.290 2.879 40 0 AFABMO C=Cc1ccc(NC2CC2)[nH+]c1C 72224864 166223342 /nfs/dbraw/zinc/22/33/42/166223342.db2.gz GNWIIIKBAWILCG-UHFFFAOYSA-N 1 1 174.247 2.607 40 0 AFABMO C=Cc1ccc(NCCC)[nH+]c1C 72224262 166223347 /nfs/dbraw/zinc/22/33/47/166223347.db2.gz OLXSIJHPLJTQMY-UHFFFAOYSA-N 1 1 176.263 2.855 40 0 AFABMO C=Cc1ccc(N2CCCC2)[nH+]c1C 72224529 166223385 /nfs/dbraw/zinc/22/33/85/166223385.db2.gz FRXTVXDJWJIZFL-UHFFFAOYSA-N 1 1 188.274 2.633 40 0 AFABMO C=Cc1ccc(NC(C)C)[nH+]c1C 72224057 166223466 /nfs/dbraw/zinc/22/34/66/166223466.db2.gz XKAKKKGRUWNGOJ-UHFFFAOYSA-N 1 1 176.263 2.853 40 0 AFABMO C=Cc1c[nH+]c(N2CCCC2)cc1C 72223485 166224609 /nfs/dbraw/zinc/22/46/09/166224609.db2.gz BZLRHTOFLMOMMZ-UHFFFAOYSA-N 1 1 188.274 2.633 40 0 AFABMO C=Cc1c[nH+]c(NC(C)C)cc1C 72223015 166224708 /nfs/dbraw/zinc/22/47/08/166224708.db2.gz FCYIJFARXXKSBD-UHFFFAOYSA-N 1 1 176.263 2.853 40 0 AFABMO C=Cc1c[nH+]c(NC2CC2)cc1C 72223822 166224723 /nfs/dbraw/zinc/22/47/23/166224723.db2.gz NCADWUMWSPYCFH-UHFFFAOYSA-N 1 1 174.247 2.607 40 0 AFABMO C=Cc1c[nH+]c(NCCC)cc1C 72223219 166224845 /nfs/dbraw/zinc/22/48/45/166224845.db2.gz JMYQLTYOAWJDGU-UHFFFAOYSA-N 1 1 176.263 2.855 40 0 AFABMO C=Cc1c[nH+]c(N(CC)CC)cc1C 72223272 166224856 /nfs/dbraw/zinc/22/48/56/166224856.db2.gz WEEGPTMOILSSGY-UHFFFAOYSA-N 1 1 190.290 2.879 40 0 AFABMO CCC[NH2+]c1cc(C)c(N)c(C)c1 223772498 167005907 /nfs/dbraw/zinc/00/59/07/167005907.db2.gz UZQYZCLAAMJLCO-UHFFFAOYSA-N 1 1 178.279 2.708 40 0 AFABMO CCC[NH2+]c1cc(C)c(N)cc1C 223779388 167007218 /nfs/dbraw/zinc/00/72/18/167007218.db2.gz MBKXNZUXJGFUCP-UHFFFAOYSA-N 1 1 178.279 2.708 40 0 AFABMO CCC[C@@H]1c2cc[nH]c2CC[N@@H+]1CC 223710090 167055153 /nfs/dbraw/zinc/05/51/53/167055153.db2.gz KWQGKKJIIGWIOW-GFCCVEGCSA-N 1 1 192.306 2.734 40 0 AFABMO CCC[C@@H]1c2cc[nH]c2C[C@@H](C)[N@@H+]1C 223711192 167055675 /nfs/dbraw/zinc/05/56/75/167055675.db2.gz FPZJRYOFJIOFTI-BXKDBHETSA-N 1 1 192.306 2.732 40 0 AFABMO CCC[C@H]1c2cc[nH]c2C[C@@H](C)[N@@H+]1C 223711252 167090993 /nfs/dbraw/zinc/09/09/93/167090993.db2.gz FPZJRYOFJIOFTI-SKDRFNHKSA-N 1 1 192.306 2.732 40 0 AFABMO CCC[C@H]1c2cc[nH]c2CC[N@@H+]1CC 223710144 167091616 /nfs/dbraw/zinc/09/16/16/167091616.db2.gz KWQGKKJIIGWIOW-LBPRGKRZSA-N 1 1 192.306 2.734 40 0 AFABMO CC[N@H+]1CCCC[C@@H]1c1ccoc1 72221612 167200845 /nfs/dbraw/zinc/20/08/45/167200845.db2.gz AKQVHHXYOGEIOX-LLVKDONJSA-N 1 1 179.263 2.827 40 0 AFABMO CC[N@H+]1CCCC[C@H]1c1ccccn1 72210983 167201051 /nfs/dbraw/zinc/20/10/51/167201051.db2.gz WDVWXEBYXBYDKI-LBPRGKRZSA-N 1 1 190.290 2.629 40 0 AFABMO CC[N@H+]1CCCC[C@H]1c1ccncc1 72211040 167201860 /nfs/dbraw/zinc/20/18/60/167201860.db2.gz BKXWBLMBEXDYKG-LBPRGKRZSA-N 1 1 190.290 2.629 40 0 AFABMO CC[N@H+]1CCCC[C@H]1c1ccco1 60261874 167202512 /nfs/dbraw/zinc/20/25/12/167202512.db2.gz XGYSLOUFQZVULX-JTQLQIEISA-N 1 1 179.263 2.827 40 0 AFABMO CC[N@H+]1CCCC[C@@H]1c1ccncc1 72211039 167202757 /nfs/dbraw/zinc/20/27/57/167202757.db2.gz BKXWBLMBEXDYKG-GFCCVEGCSA-N 1 1 190.290 2.629 40 0 AFABMO CC[N@H+]1CCCC[C@@H]1c1cccnc1 72211008 167202848 /nfs/dbraw/zinc/20/28/48/167202848.db2.gz CYNLOZKJYHZTHH-GFCCVEGCSA-N 1 1 190.290 2.629 40 0 AFABMO CC[N@H+]1CCCC[C@@H]1c1ccccn1 72210982 167203392 /nfs/dbraw/zinc/20/33/92/167203392.db2.gz WDVWXEBYXBYDKI-GFCCVEGCSA-N 1 1 190.290 2.629 40 0 AFABMO CC[N@H+]1CCCC[C@H]1c1ccoc1 72221613 167203828 /nfs/dbraw/zinc/20/38/28/167203828.db2.gz AKQVHHXYOGEIOX-NSHDSACASA-N 1 1 179.263 2.827 40 0 AFABMO CC[N@H+]1CCCC[C@H]1c1cccnc1 72211009 167203895 /nfs/dbraw/zinc/20/38/95/167203895.db2.gz CYNLOZKJYHZTHH-LBPRGKRZSA-N 1 1 190.290 2.629 40 0 AFABMO CC[N@H+]1CCCC[C@@H]1c1ccco1 60261871 167204229 /nfs/dbraw/zinc/20/42/29/167204229.db2.gz XGYSLOUFQZVULX-SNVBAGLBSA-N 1 1 179.263 2.827 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1cc(C)ccn1 72211178 167205269 /nfs/dbraw/zinc/20/52/69/167205269.db2.gz UGYJPZQYMRAWTG-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1ncccc1C 72211124 167205328 /nfs/dbraw/zinc/20/53/28/167205328.db2.gz QSYLOIFKXQIZDU-NSHDSACASA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1cc(C)ccn1 72211177 167205561 /nfs/dbraw/zinc/20/55/61/167205561.db2.gz UGYJPZQYMRAWTG-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1ccc(F)cc1 72221833 167205598 /nfs/dbraw/zinc/20/55/98/167205598.db2.gz UGGMKFUTGDZGSR-GFCCVEGCSA-N 1 1 193.265 2.983 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1ccncc1C 72219505 167205752 /nfs/dbraw/zinc/20/57/52/167205752.db2.gz JTIJCXXKDJPGSE-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1cnccc1C 72211390 167205787 /nfs/dbraw/zinc/20/57/87/167205787.db2.gz SKPCHTWRDBMVAZ-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1cccc(C)n1 72211070 167206523 /nfs/dbraw/zinc/20/65/23/167206523.db2.gz WJOLKLWVYFAKIQ-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1cccnc1C 72211282 167206563 /nfs/dbraw/zinc/20/65/63/167206563.db2.gz NLHLRXFUVYFMBK-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1cncc(C)c1 72211334 167206679 /nfs/dbraw/zinc/20/66/79/167206679.db2.gz VXQLDCBDULJVKR-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1ccsc1 72221678 167207913 /nfs/dbraw/zinc/20/79/13/167207913.db2.gz OVALORDPRQKRAU-JTQLQIEISA-N 1 1 181.304 2.905 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1cccs1 71856398 167208258 /nfs/dbraw/zinc/20/82/58/167208258.db2.gz JSTZUIGZRCCPMS-SECBINFHSA-N 1 1 181.304 2.905 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1ccsc1 72221677 167208344 /nfs/dbraw/zinc/20/83/44/167208344.db2.gz OVALORDPRQKRAU-SNVBAGLBSA-N 1 1 181.304 2.905 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1cccnc1C 72211283 167208375 /nfs/dbraw/zinc/20/83/75/167208375.db2.gz NLHLRXFUVYFMBK-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1cccc(C)n1 72211069 167208490 /nfs/dbraw/zinc/20/84/90/167208490.db2.gz WJOLKLWVYFAKIQ-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1ccc(C)nc1 72211231 167209632 /nfs/dbraw/zinc/20/96/32/167209632.db2.gz XLIYSBRASVBQFS-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1ccc(F)cc1 72221834 167209722 /nfs/dbraw/zinc/20/97/22/167209722.db2.gz UGGMKFUTGDZGSR-LBPRGKRZSA-N 1 1 193.265 2.983 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1ccnc(C)c1 72219450 167209779 /nfs/dbraw/zinc/20/97/79/167209779.db2.gz CMELISBTKBIUEW-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1ccc(C)nc1 72211230 167210706 /nfs/dbraw/zinc/21/07/06/167210706.db2.gz XLIYSBRASVBQFS-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCc2[nH]ccc2[C@@H]1C(C)C 223710219 167221868 /nfs/dbraw/zinc/22/18/68/167221868.db2.gz QCGGDCVQQJPXCE-LBPRGKRZSA-N 1 1 192.306 2.590 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1cncc(C)c1 72211335 167208799 /nfs/dbraw/zinc/20/87/99/167208799.db2.gz VXQLDCBDULJVKR-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1ccncc1C 72219506 167208966 /nfs/dbraw/zinc/20/89/66/167208966.db2.gz JTIJCXXKDJPGSE-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1ccnc(C)c1 72219449 167209167 /nfs/dbraw/zinc/20/91/67/167209167.db2.gz CMELISBTKBIUEW-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1cnccc1C 72211389 167209189 /nfs/dbraw/zinc/20/91/89/167209189.db2.gz SKPCHTWRDBMVAZ-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@@H]1c1ncccc1C 72211123 167209341 /nfs/dbraw/zinc/20/93/41/167209341.db2.gz QSYLOIFKXQIZDU-LLVKDONJSA-N 1 1 190.290 2.547 40 0 AFABMO CC[N@H+]1CCC[C@H]1c1cccs1 71856399 167209507 /nfs/dbraw/zinc/20/95/07/167209507.db2.gz JSTZUIGZRCCPMS-VIFPVBQESA-N 1 1 181.304 2.905 40 0 AFABMO CCOC(=[NH2+])Cc1ccccc1C 43560403 167317412 /nfs/dbraw/zinc/31/74/12/167317412.db2.gz BEVCPPCNPJCWON-UHFFFAOYSA-N 1 1 177.247 2.551 40 0 AFABMO CCOC(=[NH2+])Cc1ccc(C)cc1 47218887 167317479 /nfs/dbraw/zinc/31/74/79/167317479.db2.gz FBRUBSKTCMRWCD-UHFFFAOYSA-N 1 1 177.247 2.551 40 0 AFABMO CCOC(=[NH2+])c1cc(C)cc(C)c1 43393073 167317848 /nfs/dbraw/zinc/31/78/48/167317848.db2.gz QTOPZSXKISZSOR-UHFFFAOYSA-N 1 1 177.247 2.665 40 0 AFABMO CCOC(=[NH2+])Cc1cccc(C)c1 43561213 167318708 /nfs/dbraw/zinc/31/87/08/167318708.db2.gz TXTHPBKNXQTDTD-UHFFFAOYSA-N 1 1 177.247 2.551 40 0 AFABMO C[C@@H]1CCCC[N@H+]1CC(C)(C)C 1585359 168415084 /nfs/dbraw/zinc/41/50/84/168415084.db2.gz LJSAUTVFLKRYFD-SNVBAGLBSA-N 1 1 169.312 2.907 40 0 AFABMO C[C@H]1CCC[N@H+]1Cc1ccccc1 36404399 168607276 /nfs/dbraw/zinc/60/72/76/168607276.db2.gz PABZWDUKSBQYMP-NSHDSACASA-N 1 1 175.275 2.671 40 0 AFABMO Cc1cc([NH2+]CC(C)C)cc(C)c1N 223772808 168771863 /nfs/dbraw/zinc/77/18/63/168771863.db2.gz LCLLONYXCQIBCK-UHFFFAOYSA-N 1 1 192.306 2.954 40 0 AFABMO Cc1ccc([C@@H]2CCCC[N@@H+]2C)cn1 72211250 168836727 /nfs/dbraw/zinc/83/67/27/168836727.db2.gz NRWNUHAOQOOBHU-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO C[N@H+]1CCCC[C@H]1Cc1ccccc1 5521534 171017399 /nfs/dbraw/zinc/01/73/99/171017399.db2.gz OXIVWFPBZQTUTR-ZDUSSCGKSA-N 1 1 189.302 2.713 40 0 AFABMO C[N@H+]1CCCC[C@H]1c1ccc(F)cc1 72221843 171109991 /nfs/dbraw/zinc/10/99/91/171109991.db2.gz MGBGEVLDWNXAMN-LBPRGKRZSA-N 1 1 193.265 2.983 40 0 AFABMO C[N@H+]1CCCC[C@@H]1c1ccc(F)cc1 72221842 171110192 /nfs/dbraw/zinc/11/01/92/171110192.db2.gz MGBGEVLDWNXAMN-GFCCVEGCSA-N 1 1 193.265 2.983 40 0 AFABMO C[N@H+]1CCCC[C@H]1c1cccs1 72221649 171110285 /nfs/dbraw/zinc/11/02/85/171110285.db2.gz NWEJXNGPOVZWSU-VIFPVBQESA-N 1 1 181.304 2.905 40 0 AFABMO C[N@H+]1CCCC[C@@H]1c1ccsc1 72221688 171110318 /nfs/dbraw/zinc/11/03/18/171110318.db2.gz XMXUTRFIASPLDO-SNVBAGLBSA-N 1 1 181.304 2.905 40 0 AFABMO C[N@H+]1CCCC[C@@H]1c1cccs1 72221648 171110443 /nfs/dbraw/zinc/11/04/43/171110443.db2.gz NWEJXNGPOVZWSU-SECBINFHSA-N 1 1 181.304 2.905 40 0 AFABMO C[N@H+]1CCCC[C@H]1c1ccsc1 72221689 171110530 /nfs/dbraw/zinc/11/05/30/171110530.db2.gz XMXUTRFIASPLDO-JTQLQIEISA-N 1 1 181.304 2.905 40 0 AFABMO c1ccc(C[N@H+]2CCC3(CC3)C2)cc1 85224244 171131694 /nfs/dbraw/zinc/13/16/94/171131694.db2.gz NDJMAHKJIWKHNG-UHFFFAOYSA-N 1 1 187.286 2.673 40 0 AFABMO c1ccc(C[N@H+]2CCCC23CC3)cc1 91692885 171135649 /nfs/dbraw/zinc/13/56/49/171135649.db2.gz MQVASPGIXMSNFL-UHFFFAOYSA-N 1 1 187.286 2.815 40 0 AFABMO CNc1ccc([NH+]2CCCC2)c(C)c1 219321570 171182043 /nfs/dbraw/zinc/18/20/43/171182043.db2.gz FWDBFQZKLNLSHU-UHFFFAOYSA-N 1 1 190.290 2.637 40 0 AFABMO CCOC(=[NH2+])C1CCCCC1 37928003 171216559 /nfs/dbraw/zinc/21/65/59/171216559.db2.gz AXFNORVHERNPRF-UHFFFAOYSA-N 1 1 155.241 2.580 40 0 AFABMO Cc1ccccc1Cn1cc[nH+]c1C 41203523 171217783 /nfs/dbraw/zinc/21/77/83/171217783.db2.gz LBHYKHBLFYJGNS-UHFFFAOYSA-N 1 1 186.258 2.548 40 0 AFABMO CC[C@@H]1Cc2[nH]ccc2[C@@H](CC)[N@H+]1C 223714385 344462486 /nfs/dbraw/zinc/46/24/86/344462486.db2.gz JOIWYWVSIKQXJA-BXKDBHETSA-N 1 1 192.306 2.732 40 0 AFABMO CC[C@H]1Cc2[nH]ccc2[C@@H](CC)[N@H+]1C 223714432 344462666 /nfs/dbraw/zinc/46/26/66/344462666.db2.gz JOIWYWVSIKQXJA-JOYOIKCWSA-N 1 1 192.306 2.732 40 0 AFABMO CCCC[N@H+]1C[C@H]2CCCC[C@H]2C1 1676223 342957195 /nfs/dbraw/zinc/95/71/95/342957195.db2.gz FASTYWSDJVGAGL-TXEJJXNPSA-N 1 1 181.323 2.909 40 0 AFABMO CCCC[N@H+]1C[C@H]2CC=CC[C@H]2C1 1682877 342958128 /nfs/dbraw/zinc/95/81/28/342958128.db2.gz DZWKCGBJDRQHFU-TXEJJXNPSA-N 1 1 179.307 2.685 40 0 AFABMO CC[C@@]1(c2ccccc2)CC[N@@H+](C)C1 1717953 342962048 /nfs/dbraw/zinc/96/20/48/342962048.db2.gz YVHFYSBKJPZKDY-CYBMUJFWSA-N 1 1 189.302 2.670 40 0 AFABMO CC1(C)CC[N@H+]1Cc1ccccc1 1727830 342962674 /nfs/dbraw/zinc/96/26/74/342962674.db2.gz UERNPMMDLLHZQX-UHFFFAOYSA-N 1 1 175.275 2.671 40 0 AFABMO CCCC[N@H+]1C[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1 4721585 342994754 /nfs/dbraw/zinc/99/47/54/342994754.db2.gz PQIMOMBLIVOHTI-MPZDIEGVSA-N 1 1 191.318 2.540 40 0 AFABMO CC(C)[C@@H]1CC[C@@H](C)CC[N@H+]1C 4801977 342995791 /nfs/dbraw/zinc/99/57/91/342995791.db2.gz RYTGNQQRMITKOV-MNOVXSKESA-N 1 1 169.312 2.763 40 0 AFABMO CC(C)[C@@H]1CC[C@H](C)CC[N@H+]1C 4801978 342995795 /nfs/dbraw/zinc/99/57/95/342995795.db2.gz RYTGNQQRMITKOV-QWRGUYRKSA-N 1 1 169.312 2.763 40 0 AFABMO CC(C)[C@H]1CC[C@@H](C)CC[N@H+]1C 4801976 342995803 /nfs/dbraw/zinc/99/58/03/342995803.db2.gz RYTGNQQRMITKOV-GHMZBOCLSA-N 1 1 169.312 2.763 40 0 AFABMO CC[C@]1(c2ccccc2)CC[N@@H+](C)C1 4962478 342997027 /nfs/dbraw/zinc/99/70/27/342997027.db2.gz YVHFYSBKJPZKDY-ZDUSSCGKSA-N 1 1 189.302 2.670 40 0 AFABMO CCC[N@H+]1CCC[C@H]1c1cccnc1 5139162 342999058 /nfs/dbraw/zinc/99/90/58/342999058.db2.gz ISVARSJFNQPNRD-LBPRGKRZSA-N 1 1 190.290 2.629 40 0 AFABMO CCC[N@H+]1CCC[C@@H]1c1cccnc1 5139160 342999113 /nfs/dbraw/zinc/99/91/13/342999113.db2.gz ISVARSJFNQPNRD-GFCCVEGCSA-N 1 1 190.290 2.629 40 0 AFABMO Cc1[nH]c(C)c(-c2ccccc2)[nH+]1 5401506 343002205 /nfs/dbraw/zinc/00/22/05/343002205.db2.gz LHKCCUVBNACJKH-UHFFFAOYSA-N 1 1 172.231 2.694 40 0 AFABMO C[N@H+]1[C@H]2CC[C@@H]1C=C(c1ccccc1)C2 5519454 343004167 /nfs/dbraw/zinc/00/41/67/343004167.db2.gz UXLXGUFVIVPRHL-KGLIPLIRSA-N 1 1 199.297 2.937 40 0 AFABMO C[N@@H+]1CC=C(/C=C/c2ccco2)CC1 5557869 343005078 /nfs/dbraw/zinc/00/50/78/343005078.db2.gz ZNADYNHDERNXRM-SNAWJCMRSA-N 1 1 189.258 2.555 40 0 AFABMO CCn1c(C)[nH+]c2cc(C)c(C)cc21 5586169 343005121 /nfs/dbraw/zinc/00/51/21/343005121.db2.gz SABOZGICOOTOMZ-UHFFFAOYSA-N 1 1 188.274 2.981 40 0 AFABMO CCCC[N@H+]1C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1 5973475 343011001 /nfs/dbraw/zinc/01/10/01/343011001.db2.gz PQIMOMBLIVOHTI-RNJOBUHISA-N 1 1 191.318 2.540 40 0 AFABMO Cc1[nH+]ccn1[C@H](C)c1ccccc1 13281814 343033774 /nfs/dbraw/zinc/03/37/74/343033774.db2.gz CILDGVODBJAMGO-SNVBAGLBSA-N 1 1 186.258 2.801 40 0 in-man AFABMO C[N@H+]1CCC[C@@H]1c1cccnc1Cl 13798264 343037299 /nfs/dbraw/zinc/03/72/99/343037299.db2.gz OEGZWGGGKAPRAN-SECBINFHSA-N 1 1 196.681 2.502 40 0 AFABMO Cc1cc(C)cc(-n2cc[nH+]c2C)c1 26897058 343090656 /nfs/dbraw/zinc/09/06/56/343090656.db2.gz NVTYOVFYLNSWMY-UHFFFAOYSA-N 1 1 186.258 2.798 40 0 AFABMO C[N@H+]1CCC[C@@H]1c1ccc(F)cc1 28104755 343092019 /nfs/dbraw/zinc/09/20/19/343092019.db2.gz QTNQNWWSYCSLGC-LLVKDONJSA-N 1 1 179.238 2.592 40 0 AFABMO Cc1cc([NH2+]CC(C)C)ccc1N 35277620 343131319 /nfs/dbraw/zinc/13/13/19/343131319.db2.gz UVBKBTHDXDFYSZ-UHFFFAOYSA-N 1 1 178.279 2.645 40 0 AFABMO Cc1cc([NH2+]C2CCCC2)ccc1N 35277622 343131399 /nfs/dbraw/zinc/13/13/99/343131399.db2.gz SAHDFGWNAWGVKM-UHFFFAOYSA-N 1 1 190.290 2.932 40 0 AFABMO CCCC[NH2+]c1ccc(N)c(C)c1 35277697 343131415 /nfs/dbraw/zinc/13/14/15/343131415.db2.gz FKDSHHGJPNDSMS-UHFFFAOYSA-N 1 1 178.279 2.789 40 0 AFABMO Cc1cccc(NCc2ccco2)[nH+]1 37670478 343173482 /nfs/dbraw/zinc/17/34/82/343173482.db2.gz MMEBYOGTCUOLDO-UHFFFAOYSA-N 1 1 188.230 2.595 40 0 AFABMO CC(C)c1[nH]c[nH+]c1C(C)C 39258736 343208609 /nfs/dbraw/zinc/20/86/09/343208609.db2.gz VPTFTZPKXKFJFJ-UHFFFAOYSA-N 1 1 152.241 2.657 40 0 AFABMO Cc1cc[nH+]c(NC2CCCC2)c1 42244064 343238728 /nfs/dbraw/zinc/23/87/28/343238728.db2.gz PWUSXXRXOJHDRP-UHFFFAOYSA-N 1 1 176.263 2.745 40 0 AFABMO Cc1cc[nH+]c(NCc2ccco2)c1 42244040 343239061 /nfs/dbraw/zinc/23/90/61/343239061.db2.gz OYPBLYAVCQWBCP-UHFFFAOYSA-N 1 1 188.230 2.595 40 0 AFABMO Cc1ccccc1-c1cc[nH+]c(N)c1 44120362 343260793 /nfs/dbraw/zinc/26/07/93/343260793.db2.gz LBCDBSNUUFVOLC-UHFFFAOYSA-N 1 1 184.242 2.639 40 0 AFABMO Cc1ccc[nH+]c1NCc1ccco1 48329932 343274007 /nfs/dbraw/zinc/27/40/07/343274007.db2.gz NTCOWCSTMBBCLJ-UHFFFAOYSA-N 1 1 188.230 2.595 40 0 AFABMO CC[C@@H](C)n1c[nH+]c2cc(N)ccc21 52841997 343311195 /nfs/dbraw/zinc/31/11/95/343311195.db2.gz FARLTNBDJMDCFB-MRVPVSSYSA-N 1 1 189.262 2.590 40 0 AFABMO CC[C@H](C)n1c[nH+]c2cc(N)ccc21 52841999 343311350 /nfs/dbraw/zinc/31/13/50/343311350.db2.gz FARLTNBDJMDCFB-QMMMGPOBSA-N 1 1 189.262 2.590 40 0 AFABMO C[N@H+]1CC[C@@H](c2ccccc2Cl)C1 60313472 343353336 /nfs/dbraw/zinc/35/33/36/343353336.db2.gz IQJLAVTULNFDLE-SECBINFHSA-N 1 1 195.693 2.759 40 0 AFABMO C[N@H+]1CC[C@H](c2ccccc2Cl)C1 60313471 343353410 /nfs/dbraw/zinc/35/34/10/343353410.db2.gz IQJLAVTULNFDLE-VIFPVBQESA-N 1 1 195.693 2.759 40 0 AFABMO CCc1cccc2c(C)cc(N)[nH+]c12 72206408 343561852 /nfs/dbraw/zinc/56/18/52/343561852.db2.gz YSSXBRWOSGIBDC-UHFFFAOYSA-N 1 1 186.258 2.688 40 0 AFABMO Cc1cc(C)c2[nH+]c(N)cc(C)c2c1 72206410 343561866 /nfs/dbraw/zinc/56/18/66/343561866.db2.gz GEJBEBWEHVSGKD-UHFFFAOYSA-N 1 1 186.258 2.742 40 0 AFABMO CCc1ccc2[nH+]c(N)cc(C)c2c1 72206412 343561923 /nfs/dbraw/zinc/56/19/23/343561923.db2.gz XSZZEHFNQBBMHV-UHFFFAOYSA-N 1 1 186.258 2.688 40 0 AFABMO Cc1ccc2c(C)cc(N)[nH+]c2c1C 72206409 343562112 /nfs/dbraw/zinc/56/21/12/343562112.db2.gz VHPHTRPTXLYKOH-UHFFFAOYSA-N 1 1 186.258 2.742 40 0 AFABMO CCC[N@H+]1CCC[C@@H]1c1ccncc1 72211031 343563281 /nfs/dbraw/zinc/56/32/81/343563281.db2.gz CBEVKTORBBCROH-GFCCVEGCSA-N 1 1 190.290 2.629 40 0 AFABMO CC(C)[N@H+]1CCC[C@H]1c1ccccn1 72210975 343563376 /nfs/dbraw/zinc/56/33/76/343563376.db2.gz ULCMDIWDSOOPJQ-LBPRGKRZSA-N 1 1 190.290 2.627 40 0 AFABMO Cc1cccc([C@@H]2CCCC[N@@H+]2C)n1 72211091 343563400 /nfs/dbraw/zinc/56/34/00/343563400.db2.gz VCOSGFHROUDCCY-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO CC(C)[N@H+]1CCC[C@H]1c1ccncc1 72211030 343563458 /nfs/dbraw/zinc/56/34/58/343563458.db2.gz AQUCQEQTMASQNH-LBPRGKRZSA-N 1 1 190.290 2.627 40 0 AFABMO CCC[N@H+]1CCC[C@@H]1c1ccccn1 72210976 343563511 /nfs/dbraw/zinc/56/35/11/343563511.db2.gz KGFAZKQCRWIDTR-GFCCVEGCSA-N 1 1 190.290 2.629 40 0 AFABMO Cc1cccc([C@H]2CCCC[N@@H+]2C)n1 72211092 343563595 /nfs/dbraw/zinc/56/35/95/343563595.db2.gz VCOSGFHROUDCCY-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CC(C)[N@H+]1CCC[C@@H]1c1ccccn1 72210974 343563616 /nfs/dbraw/zinc/56/36/16/343563616.db2.gz ULCMDIWDSOOPJQ-GFCCVEGCSA-N 1 1 190.290 2.627 40 0 AFABMO CC(C)[N@H+]1CCC[C@@H]1c1ccncc1 72211029 343563689 /nfs/dbraw/zinc/56/36/89/343563689.db2.gz AQUCQEQTMASQNH-GFCCVEGCSA-N 1 1 190.290 2.627 40 0 AFABMO Cc1cccnc1[C@H]1CCCC[N@@H+]1C 72211146 343563758 /nfs/dbraw/zinc/56/37/58/343563758.db2.gz NTZBETHKVIBTLK-LLVKDONJSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1cccnc1[C@@H]1CCCC[N@@H+]1C 72211145 343563785 /nfs/dbraw/zinc/56/37/85/343563785.db2.gz NTZBETHKVIBTLK-NSHDSACASA-N 1 1 190.290 2.547 40 0 AFABMO CCC[N@H+]1CCC[C@H]1c1ccncc1 72211032 343563832 /nfs/dbraw/zinc/56/38/32/343563832.db2.gz CBEVKTORBBCROH-LBPRGKRZSA-N 1 1 190.290 2.629 40 0 AFABMO CCC[N@H+]1CCC[C@H]1c1ccccn1 72210977 343563865 /nfs/dbraw/zinc/56/38/65/343563865.db2.gz KGFAZKQCRWIDTR-LBPRGKRZSA-N 1 1 190.290 2.629 40 0 AFABMO Cc1ccncc1[C@@H]1CCCC[N@@H+]1C 72211409 343564028 /nfs/dbraw/zinc/56/40/28/343564028.db2.gz NGHXUILWDVJHRS-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1ccc([C@H]2CCCC[N@@H+]2C)cn1 72211251 343564082 /nfs/dbraw/zinc/56/40/82/343564082.db2.gz NRWNUHAOQOOBHU-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1cc(C2=[NH+]CCC2)c[nH]c1=S 72218241 343564090 /nfs/dbraw/zinc/56/40/90/343564090.db2.gz LPUVCBKWWIHMTG-UHFFFAOYSA-N 1 1 192.287 2.636 40 0 AFABMO Cc1ccnc([C@@H]2CCCC[N@@H+]2C)c1 72211199 343564181 /nfs/dbraw/zinc/56/41/81/343564181.db2.gz HYOZNKATIUIVMV-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1cnccc1[C@@H]1CCCC[N@@H+]1C 72219527 343564240 /nfs/dbraw/zinc/56/42/40/343564240.db2.gz MXJWFYXCWJHMPH-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1cncc([C@H]2CCCC[N@@H+]2C)c1 72211355 343564249 /nfs/dbraw/zinc/56/42/49/343564249.db2.gz AZEXXNIQKRGAFL-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1ccncc1[C@H]1CCCC[N@@H+]1C 72211410 343564260 /nfs/dbraw/zinc/56/42/60/343564260.db2.gz NGHXUILWDVJHRS-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1ccnc([C@H]2CCCC[N@@H+]2C)c1 72211200 343564288 /nfs/dbraw/zinc/56/42/88/343564288.db2.gz HYOZNKATIUIVMV-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1[nH]c(=S)ccc1C1=[NH+]CCC1 72218361 343564320 /nfs/dbraw/zinc/56/43/20/343564320.db2.gz ZGAQDHMXXKTXNE-UHFFFAOYSA-N 1 1 192.287 2.636 40 0 AFABMO Cc1cc([C@H]2CCCC[N@@H+]2C)ccn1 72219472 343564328 /nfs/dbraw/zinc/56/43/28/343564328.db2.gz VLJKVMZTAAIZRN-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1ncccc1[C@@H]1CCCC[N@@H+]1C 72211302 343564345 /nfs/dbraw/zinc/56/43/45/343564345.db2.gz DSBTUROGUGWRSB-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1cc([C@@H]2CCCC[N@@H+]2C)ccn1 72219471 343564379 /nfs/dbraw/zinc/56/43/79/343564379.db2.gz VLJKVMZTAAIZRN-LBPRGKRZSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1cc(=S)[nH]cc1C1=[NH+]CCC1 72218301 343564437 /nfs/dbraw/zinc/56/44/37/343564437.db2.gz MGAZHRACNQXSMC-UHFFFAOYSA-N 1 1 192.287 2.636 40 0 AFABMO Cc1ncccc1[C@H]1CCCC[N@@H+]1C 72211303 343564447 /nfs/dbraw/zinc/56/44/47/343564447.db2.gz DSBTUROGUGWRSB-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO Cc1cnccc1[C@H]1CCCC[N@@H+]1C 72219528 343564820 /nfs/dbraw/zinc/56/48/20/343564820.db2.gz MXJWFYXCWJHMPH-GFCCVEGCSA-N 1 1 190.290 2.547 40 0 AFABMO CCC[N@H+]1CCC[C@H]1c1ccoc1 72221601 343565014 /nfs/dbraw/zinc/56/50/14/343565014.db2.gz PWGMCRGMQIXHND-NSHDSACASA-N 1 1 179.263 2.827 40 0 AFABMO CCC[N@H+]1CCC[C@@H]1c1ccco1 72221548 343565171 /nfs/dbraw/zinc/56/51/71/343565171.db2.gz KVEUQCYSOIZCMB-SNVBAGLBSA-N 1 1 179.263 2.827 40 0 AFABMO C[N@H+]1CCC[C@H]1c1ccsc1 72221674 343565180 /nfs/dbraw/zinc/56/51/80/343565180.db2.gz LBNIHSARRLUJSE-VIFPVBQESA-N 1 1 167.277 2.515 40 0 AFABMO C[N@H+]1CCC[C@@H]1c1ccsc1 72221673 343565203 /nfs/dbraw/zinc/56/52/03/343565203.db2.gz LBNIHSARRLUJSE-SECBINFHSA-N 1 1 167.277 2.515 40 0 AFABMO CC(C)[N@H+]1CCC[C@@H]1c1ccoc1 72221598 343565217 /nfs/dbraw/zinc/56/52/17/343565217.db2.gz WPWBBIHZDYMXGH-LLVKDONJSA-N 1 1 179.263 2.825 40 0 AFABMO CC(C)[N@H+]1CCC[C@@H]1c1ccco1 72221546 343565223 /nfs/dbraw/zinc/56/52/23/343565223.db2.gz CZZTYWXEPILSHQ-SNVBAGLBSA-N 1 1 179.263 2.825 40 0 AFABMO CCC[N@H+]1CCC[C@H]1c1ccco1 72221549 343565264 /nfs/dbraw/zinc/56/52/64/343565264.db2.gz KVEUQCYSOIZCMB-JTQLQIEISA-N 1 1 179.263 2.827 40 0 AFABMO CC(C)[N@H+]1CCC[C@H]1c1ccco1 72221547 343565296 /nfs/dbraw/zinc/56/52/96/343565296.db2.gz CZZTYWXEPILSHQ-JTQLQIEISA-N 1 1 179.263 2.825 40 0 AFABMO Cc1cc(N)[nH+]cc1SC(C)(C)C 72223093 343565712 /nfs/dbraw/zinc/56/57/12/343565712.db2.gz UXDZVVAQSBBTAZ-UHFFFAOYSA-N 1 1 196.319 2.863 40 0 AFABMO Cc1[nH+]c(N)ccc1SC(C)(C)C 72224136 343565984 /nfs/dbraw/zinc/56/59/84/343565984.db2.gz OHFBJRVOIIBSTC-UHFFFAOYSA-N 1 1 196.319 2.863 40 0 AFABMO Cc1[nH+]c2ccc(N)cc2n1C(C)C 108300385 343751676 /nfs/dbraw/zinc/75/16/76/343751676.db2.gz ULABFPVLDKXZSE-UHFFFAOYSA-N 1 1 189.262 2.508 40 0 AFABMO 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