smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CC[N@H+](CC)CC(C)C 41639369 537841851 /nfs/dbraw/zinc/84/18/51/537841851.db2.gz QWXAQSLEGAVDGW-UHFFFAOYSA-N 1 1 139.242 1.598 40 30 ADEBMO C=CCN1C[C@@H](C)[N@H+](CC=C)C[C@H]1C 104518329 1169139605 /nfs/dbraw/zinc/13/96/05/1169139605.db2.gz DBAQYHQULMQHQA-VXGBXAGGSA-N 1 1 194.322 1.753 40 30 ADEBMO CCCCCCC[N@@H+](C)CCO 106460661 673951492 /nfs/dbraw/zinc/95/14/92/673951492.db2.gz TWMZBGYMAHDLIX-UHFFFAOYSA-N 1 1 173.300 1.881 40 30 ADEBMO C=CCC[NH2+][C@@H](CC(C)C)C(=O)OC 70592093 571674250 /nfs/dbraw/zinc/67/42/50/571674250.db2.gz PBGIUTJOTXVIDB-JTQLQIEISA-N 1 1 199.294 1.740 40 30 ADEBMO CC(C)[N@H+]1CC[C@H](S)C1 45651019 572564134 /nfs/dbraw/zinc/56/41/34/572564134.db2.gz LROGUONYBVICLF-ZETCQYMHSA-N 1 1 145.271 1.399 40 30 ADEBMO C[N@H+]1CCC[C@H](S)C1 4362905 342991009 /nfs/dbraw/zinc/99/10/09/342991009.db2.gz XSNHICJZIUNEOS-LURJTMIESA-N 1 1 131.244 1.010 40 30 ADEBMO CCCC[N@@H+](CC)C[C@@H]1CO1 19398029 343053963 /nfs/dbraw/zinc/05/39/63/343053963.db2.gz HPDNXDRMXLUBAO-SECBINFHSA-N 1 1 157.257 1.507 40 30 ADEBMO Cc1[nH+]c(NN)c(C#N)c(C)c1Cl 104567863 343732973 /nfs/dbraw/zinc/73/29/73/343732973.db2.gz MEWWIOBHIFTEBO-UHFFFAOYSA-N 1 1 196.641 1.509 40 30 ADEBMO C#CC(C)(C)[N@H+]1C[C@@H](C)C(=O)C[C@@H]1C 19798248 166011575 /nfs/dbraw/zinc/01/15/75/166011575.db2.gz XJWSYBLWKPQVSC-ZJUUUORDSA-N 1 1 193.290 1.698 40 30 ADEBMO C#CC(C)(C)[N@@H+]1C[C@@H](C)C(=O)C[C@@H]1C 19798248 166011577 /nfs/dbraw/zinc/01/15/77/166011577.db2.gz XJWSYBLWKPQVSC-ZJUUUORDSA-N 1 1 193.290 1.698 40 30 ADEBMO C#CC(C)(C)[N@H+]1C[C@@H](C)C(=O)C[C@H]1C 19798246 166011751 /nfs/dbraw/zinc/01/17/51/166011751.db2.gz XJWSYBLWKPQVSC-NXEZZACHSA-N 1 1 193.290 1.698 40 30 ADEBMO C#CC(C)(C)[N@@H+]1C[C@@H](C)C(=O)C[C@H]1C 19798246 166011752 /nfs/dbraw/zinc/01/17/52/166011752.db2.gz XJWSYBLWKPQVSC-NXEZZACHSA-N 1 1 193.290 1.698 40 30 ADEBMO C#CC(C)(C)[N@H+]1C[C@H](C)C(=O)C[C@H]1C 19798243 166012019 /nfs/dbraw/zinc/01/20/19/166012019.db2.gz XJWSYBLWKPQVSC-VHSXEESVSA-N 1 1 193.290 1.698 40 30 ADEBMO C#CC(C)(C)[N@@H+]1C[C@H](C)C(=O)C[C@H]1C 19798243 166012020 /nfs/dbraw/zinc/01/20/20/166012020.db2.gz XJWSYBLWKPQVSC-VHSXEESVSA-N 1 1 193.290 1.698 40 30 ADEBMO C#CC(C)(C)[NH+]1CCN(CC)CC1 39953765 166012033 /nfs/dbraw/zinc/01/20/33/166012033.db2.gz TZRANPUDMLALEE-UHFFFAOYSA-N 1 1 180.295 1.036 40 30 ADEBMO C#CC(C)(C)[N@H+]1C[C@H](C)C(=O)C[C@@H]1C 19798244 166012470 /nfs/dbraw/zinc/01/24/70/166012470.db2.gz XJWSYBLWKPQVSC-UWVGGRQHSA-N 1 1 193.290 1.698 40 30 ADEBMO C#CC(C)(C)[N@@H+]1C[C@H](C)C(=O)C[C@@H]1C 19798244 166012472 /nfs/dbraw/zinc/01/24/72/166012472.db2.gz XJWSYBLWKPQVSC-UWVGGRQHSA-N 1 1 193.290 1.698 40 30 ADEBMO C#CC[N@H+](C)[C@@H](C)Cc1cccnc1 22049251 166018249 /nfs/dbraw/zinc/01/82/49/166018249.db2.gz MNWJGKNZEUOHQC-NSHDSACASA-N 1 1 188.274 1.578 40 30 in-vitro ADEBMO C#CC[N@H+](C)[C@H](C)Cc1cccnc1 22049257 166018332 /nfs/dbraw/zinc/01/83/32/166018332.db2.gz MNWJGKNZEUOHQC-LLVKDONJSA-N 1 1 188.274 1.578 40 30 in-vitro ADEBMO C#CC[N@H+](CC)CCC 42011946 166018463 /nfs/dbraw/zinc/01/84/63/166018463.db2.gz FIEHPTKYIHGKBS-UHFFFAOYSA-N 1 1 125.215 1.352 40 30 ADEBMO C#CCn1c[nH+]c(-c2ccccc2)c1N 47843932 166036115 /nfs/dbraw/zinc/03/61/15/166036115.db2.gz CPLYVZILXKPOIS-UHFFFAOYSA-N 1 1 197.241 1.766 40 30 ADEBMO C#C[C@H](C(C)C)[N@H+](CCO)CCCC 5551991 166036941 /nfs/dbraw/zinc/03/69/41/166036941.db2.gz UGLIVKQHLHWWFR-GFCCVEGCSA-N 1 1 197.322 1.739 40 30 ADEBMO C/[NH+]=C/c1ccccc1O 16991557 166071158 /nfs/dbraw/zinc/07/11/58/166071158.db2.gz XFDQQADEQRAUEK-RMKNXTFCSA-N 1 1 135.166 1.441 40 30 ADEBMO C/[NH+]=C\c1ccccc1O 104376479 166071653 /nfs/dbraw/zinc/07/16/53/166071653.db2.gz XFDQQADEQRAUEK-TWGQIWQCSA-N 1 1 135.166 1.441 40 30 ADEBMO C1C[C@@H]2C[C@@]3(CC[N@H+]2C1)CO3 96515810 166105362 /nfs/dbraw/zinc/10/53/62/166105362.db2.gz UJJWKURFLUZITI-BDAKNGLRSA-N 1 1 153.225 1.014 40 30 ADEBMO C1C[C@@H]2C[C@]3(CC[N@H+]2C1)CO3 96515812 166107390 /nfs/dbraw/zinc/10/73/90/166107390.db2.gz UJJWKURFLUZITI-RKDXNWHRSA-N 1 1 153.225 1.014 40 30 ADEBMO C=C(Cl)C[N@H+](CC)CCO 1695248 166136150 /nfs/dbraw/zinc/13/61/50/166136150.db2.gz YSQYDHTYLOSHTF-UHFFFAOYSA-N 1 1 163.648 1.053 40 30 ADEBMO C=C(Cl)C[N@@H+](CC)CCO 1695248 166136152 /nfs/dbraw/zinc/13/61/52/166136152.db2.gz YSQYDHTYLOSHTF-UHFFFAOYSA-N 1 1 163.648 1.053 40 30 ADEBMO C=C1CC[N@H+]2CCC[C@H]12 1575704 166146332 /nfs/dbraw/zinc/14/63/32/166146332.db2.gz SVJAUSAOZOLUJQ-MRVPVSSYSA-N 1 1 123.199 1.411 40 30 ADEBMO C=C1CC[N@H+]2CCC[C@@H]12 6022030 166147470 /nfs/dbraw/zinc/14/74/70/166147470.db2.gz SVJAUSAOZOLUJQ-QMMMGPOBSA-N 1 1 123.199 1.411 40 30 ADEBMO C=CCC(C)(C)CN1CC[NH2+]CC1 96024393 166164463 /nfs/dbraw/zinc/16/44/63/166164463.db2.gz LSZXUJMFILYEHC-UHFFFAOYSA-N 1 1 182.311 1.494 40 30 ADEBMO C=CCN(CC=C)CCC[NH3+] 20071228 166174426 /nfs/dbraw/zinc/17/44/26/166174426.db2.gz PGBUHYFOFZNEPL-UHFFFAOYSA-N 1 1 154.257 1.009 40 30 ADEBMO C=CCN1C[C@H](C)[N@H+](CC=C)C[C@@H]1C 227629209 166178297 /nfs/dbraw/zinc/17/82/97/166178297.db2.gz DBAQYHQULMQHQA-RYUDHWBXSA-N 1 1 194.322 1.753 40 30 ADEBMO C=CCN1C[C@H](C)[N@H+](CC=C)C[C@H]1C 22056655 166179620 /nfs/dbraw/zinc/17/96/20/166179620.db2.gz DBAQYHQULMQHQA-TXEJJXNPSA-N 1 1 194.322 1.753 40 30 in-vitro ADEBMO C=CCN1C[C@@H](C)[N@@H+](CC=C)C[C@@H]1C 22056655 166179624 /nfs/dbraw/zinc/17/96/24/166179624.db2.gz DBAQYHQULMQHQA-TXEJJXNPSA-N 1 1 194.322 1.753 40 30 in-vitro ADEBMO C=CCN1C[C@@H](C)[N@H+](CC=C)C[C@@H]1C 22056655 166179626 /nfs/dbraw/zinc/17/96/26/166179626.db2.gz DBAQYHQULMQHQA-TXEJJXNPSA-N 1 1 194.322 1.753 40 30 in-vitro ADEBMO C=CC[N@H+]1CCc2cc(N)ccc2C1 90750616 166180738 /nfs/dbraw/zinc/18/07/38/166180738.db2.gz VPFQVSORVQNFIV-UHFFFAOYSA-N 1 1 188.274 1.813 40 30 ADEBMO C=CCNc1cc(C)cc[nH+]1 39050371 166192601 /nfs/dbraw/zinc/19/26/01/166192601.db2.gz RIGWSMMVXIKKER-UHFFFAOYSA-N 1 1 148.209 1.988 40 30 ADEBMO C=CC[C@@H]([NH3+])C(=O)OC(C)(C)C 34179623 166200266 /nfs/dbraw/zinc/20/02/66/166200266.db2.gz FFDXLHHMGNXXAG-SSDOTTSWSA-N 1 1 171.240 1.232 40 30 ADEBMO C=CC[C@H]([NH3+])C(=O)OC(C)(C)C 34179624 166203764 /nfs/dbraw/zinc/20/37/64/166203764.db2.gz FFDXLHHMGNXXAG-ZETCQYMHSA-N 1 1 171.240 1.232 40 30 ADEBMO C=CCn1c(C#N)cc(N)c1[NH+](C)C 225863452 166208259 /nfs/dbraw/zinc/20/82/59/166208259.db2.gz QZJWNMCEAZFELC-UHFFFAOYSA-N 1 1 190.250 1.194 40 30 ADEBMO C=CCn1cc[nH+]c1C 13209729 166210917 /nfs/dbraw/zinc/21/09/17/166210917.db2.gz SUILEBXRIVKHGT-UHFFFAOYSA-N 1 1 122.171 1.378 40 30 ADEBMO C=C[C@@H](O)C[N@H+]1C[C@@H]1CC(C)C 4759331 166214721 /nfs/dbraw/zinc/21/47/21/166214721.db2.gz MKDPVMLOONMDAR-MTULOOOASA-N 1 1 169.268 1.264 40 30 ADEBMO C=C[C@@H](O)C[N@@H+]1C[C@@H]1CC(C)C 4759331 166214724 /nfs/dbraw/zinc/21/47/24/166214724.db2.gz MKDPVMLOONMDAR-MTULOOOASA-N 1 1 169.268 1.264 40 30 ADEBMO C=C[C@@H](O)C[N@H+]1C[C@H]1CC(C)C 4759330 166214904 /nfs/dbraw/zinc/21/49/04/166214904.db2.gz MKDPVMLOONMDAR-DIOIDXFWSA-N 1 1 169.268 1.264 40 30 ADEBMO C=C[C@@H](O)C[N@@H+]1C[C@H]1CC(C)C 4759330 166214908 /nfs/dbraw/zinc/21/49/08/166214908.db2.gz MKDPVMLOONMDAR-DIOIDXFWSA-N 1 1 169.268 1.264 40 30 ADEBMO CC(/C=N/N(C)c1ccccc1)=[NH+]\N 6373570 166231349 /nfs/dbraw/zinc/23/13/49/166231349.db2.gz FEIRVIBUDNXBRC-QHKWOANTSA-N 1 1 190.250 1.443 40 30 ADEBMO CC(/C=[NH+]/N(C)c1ccccc1)=N\N 6373570 166231351 /nfs/dbraw/zinc/23/13/51/166231351.db2.gz FEIRVIBUDNXBRC-QHKWOANTSA-N 1 1 190.250 1.443 40 30 ADEBMO CC(C)C[N@H+]1CC[C@@H]2O[C@@H]2C1 95097771 166462582 /nfs/dbraw/zinc/46/25/82/166462582.db2.gz CEXPERKAJSKMIM-DTWKUNHWSA-N 1 1 155.241 1.116 40 30 ADEBMO CC(C)[N@H+]1CC[C@@H](S)C1 45651021 166523546 /nfs/dbraw/zinc/52/35/46/166523546.db2.gz LROGUONYBVICLF-SSDOTTSWSA-N 1 1 145.271 1.399 40 30 ADEBMO CC(C)[C@@H](O)[C@H](C#N)C[NH+]1CCCC1 48252124 166581179 /nfs/dbraw/zinc/58/11/79/166581179.db2.gz VGBBYVBQIPIRLF-GHMZBOCLSA-N 1 1 196.294 1.239 40 30 ADEBMO CCCn1c(C#N)cc(N)c1[NH+](C)C 225863296 167115902 /nfs/dbraw/zinc/11/59/02/167115902.db2.gz KVDOFTOBIUPVND-UHFFFAOYSA-N 1 1 192.266 1.418 40 30 ADEBMO CC[N@H+](Cc1ccccc1)C[C@@H]1CO1 20486405 167192875 /nfs/dbraw/zinc/19/28/75/167192875.db2.gz MAAOLBTXWUVDPE-GFCCVEGCSA-N 1 1 191.274 1.907 40 30 ADEBMO CC[N@H+](Cc1ccccc1)C[C@H]1CO1 20486408 167193079 /nfs/dbraw/zinc/19/30/79/167193079.db2.gz MAAOLBTXWUVDPE-LBPRGKRZSA-N 1 1 191.274 1.907 40 30 ADEBMO CC[N@@H+]1Cc2ccccc2C[C@H]1C=O 242701729 167228020 /nfs/dbraw/zinc/22/80/20/167228020.db2.gz WMTFENIOYRSDQP-LBPRGKRZSA-N 1 1 189.258 1.632 40 30 ADEBMO CC[N@H+]1Cc2ccccc2C[C@H]1C=O 242701729 167228023 /nfs/dbraw/zinc/22/80/23/167228023.db2.gz WMTFENIOYRSDQP-LBPRGKRZSA-N 1 1 189.258 1.632 40 30 ADEBMO CC[N@@H+]1Cc2ccccc2C[C@@H]1C=O 242701728 167229222 /nfs/dbraw/zinc/22/92/22/167229222.db2.gz WMTFENIOYRSDQP-GFCCVEGCSA-N 1 1 189.258 1.632 40 30 ADEBMO CC[N@H+]1Cc2ccccc2C[C@@H]1C=O 242701728 167229223 /nfs/dbraw/zinc/22/92/23/167229223.db2.gz WMTFENIOYRSDQP-GFCCVEGCSA-N 1 1 189.258 1.632 40 30 ADEBMO CN(C)C=[NH+]c1cccc2c[nH]nc12 104150613 167818945 /nfs/dbraw/zinc/81/89/45/167818945.db2.gz KTFFVYPTFQHAAB-XFFZJAGNSA-N 1 1 188.234 1.784 40 30 ADEBMO COc1ccc(/C=[NH+]/CCCO)cc1 18098343 168245116 /nfs/dbraw/zinc/24/51/16/168245116.db2.gz LUMGWGPAMVKWGR-FMIVXFBMSA-N 1 1 193.246 1.497 40 30 ADEBMO CSC(N)=[NH+]NC(C)=CC(C)=O 104831830 168296677 /nfs/dbraw/zinc/29/66/77/168296677.db2.gz MNTUVCYKOPVLPZ-QUNSIMLLSA-N 1 1 187.268 1.502 40 30 ADEBMO Cc1cc(N(C)C)[nH+]cc1CC#N 88189299 168764713 /nfs/dbraw/zinc/76/47/13/168764713.db2.gz YEYUOWPIFKOKHW-UHFFFAOYSA-N 1 1 175.235 1.522 40 30 ADEBMO N#C[C@H]1CC2(CCCCC2)C[NH2+]1 39424907 169112577 /nfs/dbraw/zinc/11/25/77/169112577.db2.gz ZQKGZAACKDXKDZ-SECBINFHSA-N 1 1 164.252 1.822 40 30 ADEBMO O=C1CC[NH2+]C/C1=C\c1ccccc1 1628527 169373587 /nfs/dbraw/zinc/37/35/87/169373587.db2.gz YLZHKYLBIUOBOE-DHZHZOJOSA-N 1 1 187.242 1.632 40 30 ADEBMO O=C1CC[NH2+]C/C1=C/c1ccccc1 3593763 169373825 /nfs/dbraw/zinc/37/38/25/169373825.db2.gz YLZHKYLBIUOBOE-FLIBITNWSA-N 1 1 187.242 1.632 40 30 ADEBMO O=C[C@@H]1CCC[N@H+]1Cc1ccccc1 100183399 169399937 /nfs/dbraw/zinc/39/99/37/169399937.db2.gz DXBOOBQYMUBPPZ-LBPRGKRZSA-N 1 1 189.258 1.850 40 30 ADEBMO N#C[C@@H]1CC2(CCCCC2)C[NH2+]1 39424908 171079108 /nfs/dbraw/zinc/07/91/08/171079108.db2.gz ZQKGZAACKDXKDZ-VIFPVBQESA-N 1 1 164.252 1.822 40 30 ADEBMO N#CCCCC[N@@H+]1CCC[C@H](O)C1 42222639 171085631 /nfs/dbraw/zinc/08/56/31/171085631.db2.gz FDDIHEYRIUXOSP-JTQLQIEISA-N 1 1 182.267 1.137 40 30 ADEBMO N#CCCCC[N@@H+]1CCC[C@H](CO)C1 42222861 171085758 /nfs/dbraw/zinc/08/57/58/171085758.db2.gz MGHGROVEEXTFSL-NSHDSACASA-N 1 1 196.294 1.385 40 30 ADEBMO C[N@H+]1CCC[C@@H](S)C1 4362906 171105028 /nfs/dbraw/zinc/10/50/28/171105028.db2.gz XSNHICJZIUNEOS-ZCFIWIBFSA-N 1 1 131.244 1.010 40 30 ADEBMO N#CCCCCCC[NH+]1CCNCC1 71978819 171109285 /nfs/dbraw/zinc/10/92/85/171109285.db2.gz LBTLOYJFACVFTP-UHFFFAOYSA-N 1 1 195.310 1.366 40 30 ADEBMO C#CC[N@@H+]1CCC[C@@H](C)C1 41635671 171189541 /nfs/dbraw/zinc/18/95/41/171189541.db2.gz AAYFKDVXDDHACZ-SECBINFHSA-N 1 1 137.226 1.352 40 30 ADEBMO C#CC[N@@H+]1CCC[C@H](C)C1 41635673 171189684 /nfs/dbraw/zinc/18/96/84/171189684.db2.gz AAYFKDVXDDHACZ-VIFPVBQESA-N 1 1 137.226 1.352 40 30 ADEBMO C#CC[N@@H+]1CCC[C@H](C)[C@H]1C 50566508 171192496 /nfs/dbraw/zinc/19/24/96/171192496.db2.gz SMIJFJGWFVFCFO-VHSXEESVSA-N 1 1 151.253 1.740 40 30 ADEBMO C#CC[N@@H+]1CCC[C@@H](C)[C@H]1C 50566507 171192575 /nfs/dbraw/zinc/19/25/75/171192575.db2.gz SMIJFJGWFVFCFO-NXEZZACHSA-N 1 1 151.253 1.740 40 30 ADEBMO C#C[C@@H](C(C)C)[N@H+](CCO)CCCC 1710097 171207561 /nfs/dbraw/zinc/20/75/61/171207561.db2.gz UGLIVKQHLHWWFR-LBPRGKRZSA-N 1 1 197.322 1.739 40 30 ADEBMO N#CCCCC[N@@H+]1CCC[C@@H](CO)C1 42222863 171217381 /nfs/dbraw/zinc/21/73/81/171217381.db2.gz MGHGROVEEXTFSL-LLVKDONJSA-N 1 1 196.294 1.385 40 30 ADEBMO N#CCCC[N@@H+]1CCCC[C@@H]1CO 42222043 171217396 /nfs/dbraw/zinc/21/73/96/171217396.db2.gz JERQYXFJMHLSCV-SNVBAGLBSA-N 1 1 182.267 1.137 40 30 ADEBMO N#CCCCC[N@@H+]1CCCC[C@@H]1CO 42222049 171217410 /nfs/dbraw/zinc/21/74/10/171217410.db2.gz YUCSEPWQTGJSAW-LLVKDONJSA-N 1 1 196.294 1.527 40 30 ADEBMO N#CCCCC[N@@H+]1CCCC[C@H]1CO 42222048 171217442 /nfs/dbraw/zinc/21/74/42/171217442.db2.gz YUCSEPWQTGJSAW-NSHDSACASA-N 1 1 196.294 1.527 40 30 ADEBMO N#CCCC[N@@H+]1CCCC[C@H]1CO 42222042 171217769 /nfs/dbraw/zinc/21/77/69/171217769.db2.gz JERQYXFJMHLSCV-JTQLQIEISA-N 1 1 182.267 1.137 40 30 ADEBMO N#CCCCC[N@@H+]1CCC[C@@H](O)C1 42222640 171218036 /nfs/dbraw/zinc/21/80/36/171218036.db2.gz FDDIHEYRIUXOSP-SNVBAGLBSA-N 1 1 182.267 1.137 40 30 ADEBMO C[N@@H+](CCC#N)C1=CCCC1 1761599 342964204 /nfs/dbraw/zinc/96/42/04/342964204.db2.gz ZPNAYMJFPCELHS-UHFFFAOYSA-N 1 1 150.225 1.900 40 30 ADEBMO CC[C@H](C)NC(=[NH2+])C(=N)N[C@H](C)CC 1716312 342961596 /nfs/dbraw/zinc/96/15/96/342961596.db2.gz HTAGTHUHMRCTEY-OCAPTIKFSA-N 1 1 198.314 1.507 40 30 ADEBMO CC[C@H](C)NC(=N)C(=[NH2+])N[C@H](C)CC 1716312 342961598 /nfs/dbraw/zinc/96/15/98/342961598.db2.gz HTAGTHUHMRCTEY-OCAPTIKFSA-N 1 1 198.314 1.507 40 30 ADEBMO C[N@H+](CCC#N)C1=CCCC1 1761599 342964203 /nfs/dbraw/zinc/96/42/03/342964203.db2.gz ZPNAYMJFPCELHS-UHFFFAOYSA-N 1 1 150.225 1.900 40 30 ADEBMO CN(C)C=[NH+]c1cccc2c[nH]nc12 18055312 343047640 /nfs/dbraw/zinc/04/76/40/343047640.db2.gz KTFFVYPTFQHAAB-YRNVUSSQSA-N 1 1 188.234 1.784 40 30 ADEBMO CN(C)/C=[NH+]/c1cccnc1[N+](=O)[O-] 18097883 343047655 /nfs/dbraw/zinc/04/76/55/343047655.db2.gz GBKGJKBANKRTJS-UXBLZVDNSA-N 1 1 194.194 1.211 40 30 ADEBMO CCCC[N@@H+](C)C[C@H]1CO1 19278841 343052892 /nfs/dbraw/zinc/05/28/92/343052892.db2.gz CIMFTARELSOHAN-QMMMGPOBSA-N 1 1 143.230 1.117 40 30 ADEBMO CCCC[N@@H+](C)C[C@@H]1CO1 19278839 343052951 /nfs/dbraw/zinc/05/29/51/343052951.db2.gz CIMFTARELSOHAN-MRVPVSSYSA-N 1 1 143.230 1.117 40 30 ADEBMO CCC[N@@H+](C)CCC#N 19834166 343061470 /nfs/dbraw/zinc/06/14/70/343061470.db2.gz TUCHRFCBOJCRSA-UHFFFAOYSA-N 1 1 126.203 1.242 40 30 ADEBMO C[C@H]1CCC[C@@H](C)[N@H+]1C[C@@H]1CO1 22165066 343079816 /nfs/dbraw/zinc/07/98/16/343079816.db2.gz VQLPBHCJVHJGCQ-KXUCPTDWSA-N 1 1 169.268 1.648 40 30 ADEBMO C[C@H]1CCCC[N@H+]1C[C@@H]1CO1 22172859 343080308 /nfs/dbraw/zinc/08/03/08/343080308.db2.gz RHTYNAZCTYYECS-DTWKUNHWSA-N 1 1 155.241 1.260 40 30 ADEBMO C[N@@H+](C[C@H]1CO1)C1CCCCC1 22218639 343081113 /nfs/dbraw/zinc/08/11/13/343081113.db2.gz XZDMWOSRQFJCLV-JTQLQIEISA-N 1 1 169.268 1.650 40 30 ADEBMO C[N@@H+](C[C@@H]1CO1)C1CCCCC1 22218636 343081374 /nfs/dbraw/zinc/08/13/74/343081374.db2.gz XZDMWOSRQFJCLV-SNVBAGLBSA-N 1 1 169.268 1.650 40 30 ADEBMO C[C@H]1CCC[N@H+](C(C)(C)C=O)C1 36138771 343140414 /nfs/dbraw/zinc/14/04/14/343140414.db2.gz HPZZRULOVHYQLV-VIFPVBQESA-N 1 1 169.268 1.696 40 30 ADEBMO C[NH+](C)/C=C/c1cccnc1C#N 39233035 343207153 /nfs/dbraw/zinc/20/71/53/343207153.db2.gz CBZFVCXKZTYXFZ-FNORWQNLSA-N 1 1 173.219 1.486 40 30 ADEBMO C#CC[N@H+]1C[C@@H](C)C[C@@H](C)C1 41635677 343235248 /nfs/dbraw/zinc/23/52/48/343235248.db2.gz LQVRDUQCZWXGNU-AOOOYVTPSA-N 1 1 151.253 1.598 40 30 ADEBMO CC(C)c1[nH+]ccn1CC=O 43803618 343259903 /nfs/dbraw/zinc/25/99/03/343259903.db2.gz SZBFHFLSSQXXII-UHFFFAOYSA-N 1 1 152.197 1.205 40 30 ADEBMO CC(C)[C@@H](O)[C@@H](C#N)C[NH+]1CCCC1 48252128 343273940 /nfs/dbraw/zinc/27/39/40/343273940.db2.gz VGBBYVBQIPIRLF-WDEREUQCSA-N 1 1 196.294 1.239 40 30 ADEBMO CC(C)[C@H](O)[C@H](C#N)C[NH+]1CCCC1 48252123 343274302 /nfs/dbraw/zinc/27/43/02/343274302.db2.gz VGBBYVBQIPIRLF-MNOVXSKESA-N 1 1 196.294 1.239 40 30 ADEBMO CC(C)[C@H](O)[C@@H](C#N)C[NH+]1CCCC1 48252126 343274308 /nfs/dbraw/zinc/27/43/08/343274308.db2.gz VGBBYVBQIPIRLF-QWRGUYRKSA-N 1 1 196.294 1.239 40 30 ADEBMO C[NH+](C)CC1(C#N)CCC1 85390607 343642771 /nfs/dbraw/zinc/64/27/71/343642771.db2.gz UXHZXZKLORXANH-UHFFFAOYSA-N 1 1 138.214 1.242 40 30 ADEBMO C[N@H+]1[C@H]2CC[C@@H]1CC(OC[C@@H]1CO1)C2 95095886 343681485 /nfs/dbraw/zinc/68/14/85/343681485.db2.gz FCNOKGVSFUNMSU-KJLIAQIISA-N 1 1 197.278 1.027 40 30 ADEBMO CC(C)[C@H]1CCCC[N@H+]1C[C@@H]1CO1 96510185 343697090 /nfs/dbraw/zinc/69/70/90/343697090.db2.gz SBHSAOHTBRBYPS-GHMZBOCLSA-N 1 1 183.295 1.896 40 30 ADEBMO CC(C)[C@@H]1CCCC[N@H+]1C[C@@H]1CO1 96510184 343697406 /nfs/dbraw/zinc/69/74/06/343697406.db2.gz SBHSAOHTBRBYPS-MNOVXSKESA-N 1 1 183.295 1.896 40 30 ADEBMO C1C[C@H]2C[C@@]3(CC[N@H+]2C1)CO3 96515811 343697762 /nfs/dbraw/zinc/69/77/62/343697762.db2.gz UJJWKURFLUZITI-IUCAKERBSA-N 1 1 153.225 1.014 40 30 ADEBMO C1C[C@H]2C[C@]3(CC[N@H+]2C1)CO3 96515813 343697813 /nfs/dbraw/zinc/69/78/13/343697813.db2.gz UJJWKURFLUZITI-DTWKUNHWSA-N 1 1 153.225 1.014 40 30 ADEBMO C[N@H+]1[C@H]2CC[C@@H]1C[C@@H](S)C2 100159064 343712122 /nfs/dbraw/zinc/71/21/22/343712122.db2.gz APDHNEFQCYRUFX-RNLVFQAGSA-N 1 1 157.282 1.541 40 30 in-vitro ADEBMO CN(C)/C=[NH+]\c1ccc(O)cc1 100375305 343716192 /nfs/dbraw/zinc/71/61/92/343716192.db2.gz YXTSZBNGJXQOIM-YFHOEESVSA-N 1 1 164.208 1.614 40 30 ADEBMO CC1=[NH+]/C(=N\O)C[C@@H]2CCCN12 100473243 343717362 /nfs/dbraw/zinc/71/73/62/343717362.db2.gz YUBHEUZQMFZNSJ-SGXDDJEGSA-N 1 1 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/nfs/dbraw/zinc/36/11/61/344361161.db2.gz WDVKMJGUTGSTEG-VIFPVBQESA-N 1 1 168.240 1.094 40 30 ADEBMO N#CCCC[N@@H+]1CCCC[C@H]1O 199560032 344361274 /nfs/dbraw/zinc/36/12/74/344361274.db2.gz WDVKMJGUTGSTEG-SECBINFHSA-N 1 1 168.240 1.094 40 30 ADEBMO CC(C)[N@H+]1CC[C@H]([C@@H]2CO2)C1 217533317 344402869 /nfs/dbraw/zinc/40/28/69/344402869.db2.gz WGCBTXWXXZKRSN-IUCAKERBSA-N 1 1 155.241 1.116 40 30 ADEBMO CC(C)[N@H+]1CCC[C@H]1[C@@H]1CO1 217532408 344403041 /nfs/dbraw/zinc/40/30/41/344403041.db2.gz GRPWXZHDFZZMCJ-IUCAKERBSA-N 1 1 155.241 1.258 40 30 ADEBMO CC(C)[N@H+]1CCC[C@@H]1[C@@H]1CO1 217532329 344403078 /nfs/dbraw/zinc/40/30/78/344403078.db2.gz GRPWXZHDFZZMCJ-BDAKNGLRSA-N 1 1 155.241 1.258 40 30 ADEBMO CC(C)[N@H+]1CC[C@@H]([C@@H]2CO2)C1 217533401 344403173 /nfs/dbraw/zinc/40/31/73/344403173.db2.gz WGCBTXWXXZKRSN-BDAKNGLRSA-N 1 1 155.241 1.116 40 30 ADEBMO CC(C)n1c(C#N)cc(N)c1[NH+](C)C 225863319 344488887 /nfs/dbraw/zinc/48/88/87/344488887.db2.gz WWPWXUCHYQTWOZ-UHFFFAOYSA-N 1 1 192.266 1.589 40 30 ADEBMO CCn1c(C#N)cc(N)c1[NH+](C)C 225863278 344489159 /nfs/dbraw/zinc/48/91/59/344489159.db2.gz AZBPJGKYSUZVJE-UHFFFAOYSA-N 1 1 178.239 1.028 40 30 ADEBMO C[C@H]1CCCC[N@H+]1C[C@H]1CO1 238808734 344822767 /nfs/dbraw/zinc/82/27/67/344822767.db2.gz RHTYNAZCTYYECS-IUCAKERBSA-N 1 1 155.241 1.260 40 30 ADEBMO CC(C)[N@H+]1CCC[C@H]1[C@H]1CO1 242495892 344825071 /nfs/dbraw/zinc/82/50/71/344825071.db2.gz GRPWXZHDFZZMCJ-DTWKUNHWSA-N 1 1 155.241 1.258 40 30 ADEBMO CC(C)[N@H+]1CCC[C@@H]1[C@H]1CO1 242495893 344825099 /nfs/dbraw/zinc/82/50/99/344825099.db2.gz GRPWXZHDFZZMCJ-RKDXNWHRSA-N 1 1 155.241 1.258 40 30 ADEBMO CC(C)[N@H+]1CC[C@@]2(C)O[C@H]2C1 242548858 344825115 /nfs/dbraw/zinc/82/51/15/344825115.db2.gz LXBDRNPODFUHDN-DTWKUNHWSA-N 1 1 155.241 1.258 40 30 ADEBMO CC(C)[N@H+]1CC[C@]2(C)O[C@@H]2C1 242548857 344825157 /nfs/dbraw/zinc/82/51/57/344825157.db2.gz LXBDRNPODFUHDN-BDAKNGLRSA-N 1 1 155.241 1.258 40 30 ADEBMO CC(C)[N@H+]1CC[C@@H]([C@H]2CO2)C1 242701511 344825685 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