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+]1CCCC[C@@H]1C 32146689 537788581 /nfs/dbraw/zinc/78/85/81/537788581.db2.gz CJYFVZDSVBOMKK-VIFPVBQESA-N 1 1 137.226 1.494 50 30 ADEAMO C#CC[N@@H+]1CCCC[C@H]1C 32146684 537789300 /nfs/dbraw/zinc/78/93/00/537789300.db2.gz CJYFVZDSVBOMKK-SECBINFHSA-N 1 1 137.226 1.494 50 30 ADEAMO C[C@@H]1CCC(=O)C[C@@H]1[N@H+](C)CCC#N 725360175 673940579 /nfs/dbraw/zinc/94/05/79/673940579.db2.gz IIVAROSWETVTCT-KOLCDFICSA-N 1 1 194.278 1.590 50 30 ADEAMO C[C@@H]1CCC(=O)C[C@@H]1[N@@H+](C)CCC#N 725360175 673940581 /nfs/dbraw/zinc/94/05/81/673940581.db2.gz IIVAROSWETVTCT-KOLCDFICSA-N 1 1 194.278 1.590 50 30 ADEAMO C[C@@H]1CCC(=O)C[C@H]1[N@H+](C)CCC#N 725360177 673940762 /nfs/dbraw/zinc/94/07/62/673940762.db2.gz IIVAROSWETVTCT-MWLCHTKSSA-N 1 1 194.278 1.590 50 30 ADEAMO C[C@@H]1CCC(=O)C[C@H]1[N@@H+](C)CCC#N 725360177 673940763 /nfs/dbraw/zinc/94/07/63/673940763.db2.gz IIVAROSWETVTCT-MWLCHTKSSA-N 1 1 194.278 1.590 50 30 ADEAMO C[C@H]1CCC(=O)C[C@@H]1[N@H+](C)CCC#N 725360180 673941287 /nfs/dbraw/zinc/94/12/87/673941287.db2.gz IIVAROSWETVTCT-ONGXEEELSA-N 1 1 194.278 1.590 50 30 ADEAMO C[C@H]1CCC(=O)C[C@@H]1[N@@H+](C)CCC#N 725360180 673941289 /nfs/dbraw/zinc/94/12/89/673941289.db2.gz IIVAROSWETVTCT-ONGXEEELSA-N 1 1 194.278 1.590 50 30 ADEAMO C[C@H]1CCC(=O)C[C@H]1[N@H+](C)CCC#N 725360168 673977174 /nfs/dbraw/zinc/97/71/74/673977174.db2.gz IIVAROSWETVTCT-GXSJLCMTSA-N 1 1 194.278 1.590 50 30 ADEAMO C[C@H]1CCC(=O)C[C@H]1[N@@H+](C)CCC#N 725360168 673977175 /nfs/dbraw/zinc/97/71/75/673977175.db2.gz IIVAROSWETVTCT-GXSJLCMTSA-N 1 1 194.278 1.590 50 30 ADEAMO C[N@H+]1[C@H]2CCC[C@@H]1CC(=NO)C2 4889978 571828454 /nfs/dbraw/zinc/82/84/54/571828454.db2.gz PUMZOLVVVUXXHJ-DTORHVGOSA-N 1 1 168.240 1.463 50 30 ADEAMO C#CC1([N@@H+](CC)CCO)CCCCC1 139331575 571918060 /nfs/dbraw/zinc/91/80/60/571918060.db2.gz ZVLBPZHDZJSVCD-UHFFFAOYSA-N 1 1 195.306 1.637 50 30 ADEAMO c1ccc(C[N@H+]2CC[C@H]3O[C@H]3C2)cc1 203450340 582503761 /nfs/dbraw/zinc/50/37/61/582503761.db2.gz JFKIYXNTBUQZJM-NEPJUHHUSA-N 1 1 189.258 1.660 50 30 ADEAMO CC#CC[N@H+](CC)CC(C)(C)O 83825835 491025338 /nfs/dbraw/zinc/02/53/38/491025338.db2.gz FIVLBNUKPSRATL-UHFFFAOYSA-N 1 1 169.268 1.103 50 30 ADEAMO CN(C)/C=[NH+]/c1ccc(Cl)nn1 4276787 342990100 /nfs/dbraw/zinc/99/01/00/342990100.db2.gz PXNSZQOCCRKKAQ-WEVVVXLNSA-N 1 1 184.630 1.351 50 30 ADEAMO C[C@H]1C/C(=N\O)[C@H](C)C[N@H+]1C 12410303 343030861 /nfs/dbraw/zinc/03/08/61/343030861.db2.gz ONKISBIHPDPWJL-URPQZBFOSA-N 1 1 156.229 1.177 50 30 ADEAMO CC(C)[N@H+]1C[C@@H]2CCC[C@H](C1)C2=NO 12506077 343031885 /nfs/dbraw/zinc/03/18/85/343031885.db2.gz UHONYJVJCKIJFU-AOOOYVTPSA-N 1 1 196.294 1.957 50 30 ADEAMO Cc1[nH+]ccn1-c1ccc(C#N)cn1 19483880 343056040 /nfs/dbraw/zinc/05/60/40/343056040.db2.gz GDFVBYZMAKPAEM-UHFFFAOYSA-N 1 1 184.202 1.447 50 30 in-vitro ADEAMO Cc1[nH+]ccn1[C@@H](C)C#N 39078198 343196571 /nfs/dbraw/zinc/19/65/71/343196571.db2.gz ICQLQVWXFUWFRI-LURJTMIESA-N 1 1 135.170 1.276 50 30 ADEAMO CC(C)OCC[C@](C)([NH3+])C#N 45208278 343271697 /nfs/dbraw/zinc/27/16/97/343271697.db2.gz MIGNBGGQKTZFOY-QMMMGPOBSA-N 1 1 156.229 1.042 50 30 ADEAMO CN(CC#CC[NH3+])Cc1ccccc1 75172913 343576102 /nfs/dbraw/zinc/57/61/02/343576102.db2.gz OUCCNZVLAMGCDV-UHFFFAOYSA-N 1 1 188.274 1.081 50 30 ADEAMO C#CC(C)(C)[N@@H+]1CC[C@@H](O)[C@@H](C)C1 169685117 166012557 /nfs/dbraw/zinc/01/25/57/166012557.db2.gz NRUDMNCWYTZHLH-VHSXEESVSA-N 1 1 181.279 1.101 50 30 ADEAMO C#CC(C)(C)[N@@H+]1CC[C@H](O)[C@@H](C)C1 19798217 166012620 /nfs/dbraw/zinc/01/26/20/166012620.db2.gz NRUDMNCWYTZHLH-UWVGGRQHSA-N 1 1 181.279 1.101 50 30 ADEAMO C#CC(C)(C)[N@@H+]1CC[C@@H](O)[C@H](C)C1 102994732 166012723 /nfs/dbraw/zinc/01/27/23/166012723.db2.gz NRUDMNCWYTZHLH-NXEZZACHSA-N 1 1 181.279 1.101 50 30 ADEAMO C#CC(C)(C)[N@@H+]1CC[C@H](O)[C@H](C)C1 19798216 166012876 /nfs/dbraw/zinc/01/28/76/166012876.db2.gz NRUDMNCWYTZHLH-ZJUUUORDSA-N 1 1 181.279 1.101 50 30 ADEAMO C#CC[N@H+](C)[C@@H](C)CCC 27204239 166016745 /nfs/dbraw/zinc/01/67/45/166016745.db2.gz BSNWMBHBPLPDNI-VIFPVBQESA-N 1 1 139.242 1.740 50 30 ADEAMO C#CC[N@H+](C)[C@H](C)CCC 27204233 166016975 /nfs/dbraw/zinc/01/69/75/166016975.db2.gz BSNWMBHBPLPDNI-SECBINFHSA-N 1 1 139.242 1.740 50 30 ADEAMO C#CC[N@H+](C)C1CCCCC1 41635669 166017504 /nfs/dbraw/zinc/01/75/04/166017504.db2.gz LVRZIHLQGYPAIG-UHFFFAOYSA-N 1 1 151.253 1.884 50 30 ADEAMO C#CC[N@H+](C)Cc1ccccc1 53084618 166017663 /nfs/dbraw/zinc/01/76/63/166017663.db2.gz DPWPWRLQFGFJFI-UHFFFAOYSA-N 1 1 159.232 1.752 50 30 world ADEAMO C#CC[N@H+](C)Cc1ccc(OC)cc1 42211294 166017881 /nfs/dbraw/zinc/01/78/81/166017881.db2.gz RXBHBEQTQDMBRF-UHFFFAOYSA-N 1 1 189.258 1.760 50 30 ADEAMO C#CC[N@@H+](C)Cc1ccncc1 42011966 166018384 /nfs/dbraw/zinc/01/83/84/166018384.db2.gz OQADAHIGAJNOJL-UHFFFAOYSA-N 1 1 160.220 1.147 50 30 ADEAMO C#CC[N@H+](C)Cc1ccncc1 42011966 166018385 /nfs/dbraw/zinc/01/83/85/166018385.db2.gz OQADAHIGAJNOJL-UHFFFAOYSA-N 1 1 160.220 1.147 50 30 ADEAMO C#CC[N@H+](CCO)Cc1ccccc1 59015853 166019445 /nfs/dbraw/zinc/01/94/45/166019445.db2.gz YYPOTADBPXCJBI-UHFFFAOYSA-N 1 1 189.258 1.114 50 30 ADEAMO C#CC[NH2+]Cc1ccco1 2314239 166024330 /nfs/dbraw/zinc/02/43/30/166024330.db2.gz CLZVALUILSOXNQ-UHFFFAOYSA-N 1 1 135.166 1.002 50 30 in-vitro ADEAMO C#CCn1cc[nH+]c1CC 42420126 166035605 /nfs/dbraw/zinc/03/56/05/166035605.db2.gz MXIPOAISZOJGDX-UHFFFAOYSA-N 1 1 134.182 1.079 50 30 in-vitro ADEAMO C#C[C@@]1(O)CC[N@@H+](C(C)(C)C)C[C@H]1C 4525107 166037049 /nfs/dbraw/zinc/03/70/49/166037049.db2.gz ULFVSNXPAQBNDD-ZYHUDNBSSA-N 1 1 195.306 1.491 50 30 ADEAMO C#C[C@H](CN1CCCC1)[NH+]1CCCC1 22579169 166037385 /nfs/dbraw/zinc/03/73/85/166037385.db2.gz JBZKIJYLGDRJHZ-GFCCVEGCSA-N 1 1 192.306 1.180 50 30 ADEAMO C#C[C@@]1(O)CC[N@@H+](C(C)(C)C)C[C@@H]1C 1064251 166037747 /nfs/dbraw/zinc/03/77/47/166037747.db2.gz ULFVSNXPAQBNDD-CMPLNLGQSA-N 1 1 195.306 1.491 50 30 ADEAMO C#C[C@]1(O)CC[N@@H+](C(C)(C)C)C[C@H]1C 13510779 166041858 /nfs/dbraw/zinc/04/18/58/166041858.db2.gz ULFVSNXPAQBNDD-PWSUYJOCSA-N 1 1 195.306 1.491 50 30 ADEAMO C#C[C@]1(O)CC[N@@H+](C(C)(C)C)C[C@@H]1C 13510782 166041988 /nfs/dbraw/zinc/04/19/88/166041988.db2.gz ULFVSNXPAQBNDD-JQWIXIFHSA-N 1 1 195.306 1.491 50 30 ADEAMO C#Cc1ccc2[nH+]ccn2c1 95643114 166042530 /nfs/dbraw/zinc/04/25/30/166042530.db2.gz KUHIBJLZIHAUKJ-UHFFFAOYSA-N 1 1 142.161 1.316 50 30 ADEAMO C#Cc1cncc([C@@H]2CCC[N@@H+]2C)c1 3826943 166043670 /nfs/dbraw/zinc/04/36/70/166043670.db2.gz NUPUDYKEEJNZRG-LBPRGKRZSA-N 1 1 186.258 1.830 50 30 in-man ADEAMO C/[NH+]=C/c1ccc(OC)c(OC)c1 3091570 166071543 /nfs/dbraw/zinc/07/15/43/166071543.db2.gz KEXUHJWIXIKGOS-YRNVUSSQSA-N 1 1 179.219 1.753 50 30 ADEAMO C/[NH+]=C/c1ccc2c(c1)OCO2 3136926 166071963 /nfs/dbraw/zinc/07/19/63/166071963.db2.gz VKOWSAAXBQIQFU-BJMVGYQFSA-N 1 1 163.176 1.464 50 30 ADEAMO C/[NH+]=C/c1ccccc1OC 5132982 166072331 /nfs/dbraw/zinc/07/23/31/166072331.db2.gz BKWMHLUBGZTQLW-JXMROGBWSA-N 1 1 149.193 1.744 50 30 in-vitro ADEAMO C/[NH+]=C/c1cccc(O)c1 34478513 166072945 /nfs/dbraw/zinc/07/29/45/166072945.db2.gz XTIWTJKURXBPMT-RMKNXTFCSA-N 1 1 135.166 1.441 50 30 ADEAMO C=C(C)C[N@H+](C)CC(=O)N1CCCC1 58015366 166116406 /nfs/dbraw/zinc/11/64/06/166116406.db2.gz UFIIATCEXSVGGO-UHFFFAOYSA-N 1 1 196.294 1.117 50 30 ADEAMO C=C(C)C[N@@H+](CC(N)=O)CC(C)C 69443987 166119330 /nfs/dbraw/zinc/11/93/30/166119330.db2.gz QXODQGIMEIGUEO-UHFFFAOYSA-N 1 1 184.283 1.006 50 30 ADEAMO C=C(C)C[N@H+](CC)C1CCN(C)CC1 279504 166119687 /nfs/dbraw/zinc/11/96/87/166119687.db2.gz INBIKHWZWSXTRI-UHFFFAOYSA-N 1 1 196.338 1.979 50 30 ADEAMO C=C(C)C[N@H+](CC)CC(=O)N1CCC1 65564800 166120673 /nfs/dbraw/zinc/12/06/73/166120673.db2.gz ZPGMGGHYVHJUFE-UHFFFAOYSA-N 1 1 196.294 1.117 50 30 ADEAMO C=C(C)CSc1nnc([C@H](C)[NH3+])o1 5100047 166124929 /nfs/dbraw/zinc/12/49/29/166124929.db2.gz GCZMOBCEGKUKNR-LURJTMIESA-N 1 1 199.279 1.758 50 30 ADEAMO C=C(C)CSc1nnc([C@@H](C)[NH3+])o1 6703856 166125258 /nfs/dbraw/zinc/12/52/58/166125258.db2.gz GCZMOBCEGKUKNR-ZCFIWIBFSA-N 1 1 199.279 1.758 50 30 ADEAMO C=C(Cl)C[NH+]1CCC(O)CC1 48343948 166136192 /nfs/dbraw/zinc/13/61/92/166136192.db2.gz JDIRHNGVHOASSG-UHFFFAOYSA-N 1 1 175.659 1.196 50 30 ADEAMO C=C(Cl)C[NH+]1CCC(CO)CC1 47958875 166136918 /nfs/dbraw/zinc/13/69/18/166136918.db2.gz WXLFCQIZDCWHMJ-UHFFFAOYSA-N 1 1 189.686 1.443 50 30 ADEAMO C=CCC1(O)C[C@@H]2CC[C@H](C1)[N@H+]2C 1422773 166163233 /nfs/dbraw/zinc/16/32/33/166163233.db2.gz GGFSOCCIXCDGTH-ZACCUICWSA-N 1 1 181.279 1.550 50 30 ADEAMO C=CCC1(CC=C)CNCC[NH2+]1 22574371 166163362 /nfs/dbraw/zinc/16/33/62/166163362.db2.gz VGEUNRYGNOQLDN-UHFFFAOYSA-N 1 1 166.268 1.070 50 30 ADEAMO C=CCN(CC=C)c1[nH+]cccc1N 20317354 166175001 /nfs/dbraw/zinc/17/50/01/166175001.db2.gz JDEPFHIMNYFYSH-UHFFFAOYSA-N 1 1 189.262 1.842 50 30 ADEAMO C=CC[N@@H+]1CCC[C@H](C(=O)OCC)C1 39985809 166175423 /nfs/dbraw/zinc/17/54/23/166175423.db2.gz VBPPHAFRXRCDSE-JTQLQIEISA-N 1 1 197.278 1.448 50 30 ADEAMO C=CCN(CC=C)c1ccc(N)c[nH+]1 11568732 166175826 /nfs/dbraw/zinc/17/58/26/166175826.db2.gz PIRWMPSMZGWEKP-UHFFFAOYSA-N 1 1 189.262 1.842 50 30 ADEAMO C=CC[N@@H+]1CCC[C@@H](C(=O)OCC)C1 39985807 166176430 /nfs/dbraw/zinc/17/64/30/166176430.db2.gz VBPPHAFRXRCDSE-SNVBAGLBSA-N 1 1 197.278 1.448 50 30 ADEAMO C=CC[N@@H+]1C[C@@H](C)/C(=N\O)C[C@H]1C 4765247 166179389 /nfs/dbraw/zinc/17/93/89/166179389.db2.gz VTPHNNZBUNFVAD-YLARODJSSA-N 1 1 182.267 1.733 50 30 ADEAMO C=CC[N@@H+]1C[C@@H](C)/C(=N/O)C[C@@H]1C 13688003 166179455 /nfs/dbraw/zinc/17/94/55/166179455.db2.gz VTPHNNZBUNFVAD-KKKOKTMOSA-N 1 1 182.267 1.733 50 30 ADEAMO C=CC[N@@H+]1C[C@H](C)/C(=N\O)C[C@H]1C 4765251 166179565 /nfs/dbraw/zinc/17/95/65/166179565.db2.gz VTPHNNZBUNFVAD-KECLLJLKSA-N 1 1 182.267 1.733 50 30 ADEAMO C=CC[N@@H+]1C[C@@H](C)/C(=N/O)C[C@H]1C 13687999 166180255 /nfs/dbraw/zinc/18/02/55/166180255.db2.gz VTPHNNZBUNFVAD-CMDNNSEDSA-N 1 1 182.267 1.733 50 30 ADEAMO C=CC[N@@H+]1C[C@H](C)/C(=N\O)C[C@@H]1C 4765253 166180558 /nfs/dbraw/zinc/18/05/58/166180558.db2.gz VTPHNNZBUNFVAD-UXOBFIJVSA-N 1 1 182.267 1.733 50 30 ADEAMO C=CC[N@@H+]1C[C@@H](C)/C(=N\O)C[C@@H]1C 4480447 166181213 /nfs/dbraw/zinc/18/12/13/166181213.db2.gz VTPHNNZBUNFVAD-DUXYUNCLSA-N 1 1 182.267 1.733 50 30 ADEAMO C=CCNC(=O)C[N@H+](C)[C@H](C)C1CC1 65564439 166183164 /nfs/dbraw/zinc/18/31/64/166183164.db2.gz CGAJITLVJNVZAX-SECBINFHSA-N 1 1 196.294 1.019 50 30 ADEAMO C=CCNC(=O)C[N@H+](C)C1CCCC1 58418048 166183788 /nfs/dbraw/zinc/18/37/88/166183788.db2.gz BYHRQDRBEMZWTO-UHFFFAOYSA-N 1 1 196.294 1.163 50 30 ADEAMO C=CCNc1[nH+]cccc1N 20278630 166194860 /nfs/dbraw/zinc/19/48/60/166194860.db2.gz IGEWIVCSXLXNKP-UHFFFAOYSA-N 1 1 149.197 1.262 50 30 ADEAMO C=CCOC(=O)[C@H]([NH3+])CC(C)C 34602129 166196283 /nfs/dbraw/zinc/19/62/83/166196283.db2.gz QJLFJEIEFSDWQA-MRVPVSSYSA-N 1 1 171.240 1.089 50 30 ADEAMO C=CC[C@@]1(O)CC[N@H+](C)C[C@H]1C 4689821 166202237 /nfs/dbraw/zinc/20/22/37/166202237.db2.gz MPESFAHJDPBCSL-NXEZZACHSA-N 1 1 169.268 1.265 50 30 ADEAMO C=CC[C@@]1(O)CC[N@H+](C)C[C@@H]1C 4689822 166202499 /nfs/dbraw/zinc/20/24/99/166202499.db2.gz MPESFAHJDPBCSL-VHSXEESVSA-N 1 1 169.268 1.265 50 30 ADEAMO C=CC[C@]1(O)C[C@@H](C)[N@H+](C)C[C@@H]1C 14944564 166204754 /nfs/dbraw/zinc/20/47/54/166204754.db2.gz HAYJMKCUHUHZDC-AXFHLTTASA-N 1 1 183.295 1.654 50 30 ADEAMO C=CC[C@]1(O)CC[N@H+](C)C[C@H]1C 6007694 166204870 /nfs/dbraw/zinc/20/48/70/166204870.db2.gz MPESFAHJDPBCSL-ZJUUUORDSA-N 1 1 169.268 1.265 50 30 ADEAMO C=CC[C@]1(O)CC[N@H+](C)C[C@@H]1C 15320018 166205807 /nfs/dbraw/zinc/20/58/07/166205807.db2.gz MPESFAHJDPBCSL-UWVGGRQHSA-N 1 1 169.268 1.265 50 30 ADEAMO C=CC[C@]1(O)C[C@H](C)[N@H+](C)C[C@H]1C 4343009 166206918 /nfs/dbraw/zinc/20/69/18/166206918.db2.gz HAYJMKCUHUHZDC-VWYCJHECSA-N 1 1 183.295 1.654 50 30 ADEAMO C=CC[C@]1(O)C[C@H](C)[N@H+](C)C[C@@H]1C 4502109 166206931 /nfs/dbraw/zinc/20/69/31/166206931.db2.gz HAYJMKCUHUHZDC-DCAQKATOSA-N 1 1 183.295 1.654 50 30 ADEAMO C=CCc1c(N)nc(C)[nH+]c1C 343850 166207256 /nfs/dbraw/zinc/20/72/56/166207256.db2.gz GBVOZGJGMLOFCM-UHFFFAOYSA-N 1 1 163.224 1.404 50 30 ADEAMO C=CCn1c(=[NH2+])n(C)c2ccccc21 20146078 166208105 /nfs/dbraw/zinc/20/81/05/166208105.db2.gz ZVLBYTKPRSLTAS-UHFFFAOYSA-N 1 1 187.246 1.645 50 30 ADEAMO C=C[C@@H]1CCC[N@H+](C)C1 72231519 166215127 /nfs/dbraw/zinc/21/51/27/166215127.db2.gz HAEXMTHECJCALW-MRVPVSSYSA-N 1 1 125.215 1.514 50 30 ADEAMO C=C[C@H]1CCC[N@H+](C)C1 72231518 166220424 /nfs/dbraw/zinc/22/04/24/166220424.db2.gz HAEXMTHECJCALW-QMMMGPOBSA-N 1 1 125.215 1.514 50 30 ADEAMO C=CCNC(=O)C[N@H+](C(C)C)C1CC1 69419897 166181835 /nfs/dbraw/zinc/18/18/35/166181835.db2.gz XWOJRENMFSQUDY-UHFFFAOYSA-N 1 1 196.294 1.161 50 30 ADEAMO C=CCNC(=O)C[N@H+](C)[C@@H](C)C1CC1 65564437 166181868 /nfs/dbraw/zinc/18/18/68/166181868.db2.gz CGAJITLVJNVZAX-VIFPVBQESA-N 1 1 196.294 1.019 50 30 ADEAMO CC1CCC([NH3+])(C#N)CC1 20177968 166746111 /nfs/dbraw/zinc/74/61/11/166746111.db2.gz FOILTVVMJVTRIH-UHFFFAOYSA-N 1 1 138.214 1.418 50 30 ADEAMO CCCC([NH3+])(C#N)CCC 19277553 166836451 /nfs/dbraw/zinc/83/64/51/166836451.db2.gz MZNLCHDTOHNJFL-UHFFFAOYSA-N 1 1 140.230 1.808 50 30 in-vitro ADEAMO CCC[C@@](C)([NH3+])C#N 19281935 167058232 /nfs/dbraw/zinc/05/82/32/167058232.db2.gz GAVGQLYTJJGLTH-ZCFIWIBFSA-N 1 1 112.176 1.027 50 30 ADEAMO CCC[C@](C)([NH3+])C#N 19281937 167093626 /nfs/dbraw/zinc/09/36/26/167093626.db2.gz GAVGQLYTJJGLTH-LURJTMIESA-N 1 1 112.176 1.027 50 30 ADEAMO CCN(C#C[NH+](CC)CC)CC 3091484 167123659 /nfs/dbraw/zinc/12/36/59/167123659.db2.gz VZPYQUKMMCRZSC-UHFFFAOYSA-N 1 1 168.284 1.588 50 30 ADEAMO COc1cccc([C@@H]([NH3+])CC#N)c1 71497030 168271650 /nfs/dbraw/zinc/27/16/50/168271650.db2.gz FWBCQFRVUFFVNI-JTQLQIEISA-N 1 1 176.219 1.609 50 30 ADEAMO COc1cccc([C@H]([NH3+])CC#N)c1 71497028 168272421 /nfs/dbraw/zinc/27/24/21/168272421.db2.gz FWBCQFRVUFFVNI-SNVBAGLBSA-N 1 1 176.219 1.609 50 30 ADEAMO C[C@@H]1CCC[N@@H+](CC(C)(C)C=O)C1 13536085 168419908 /nfs/dbraw/zinc/41/99/08/168419908.db2.gz FSRFAKPGOMNYNQ-SNVBAGLBSA-N 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/nfs/dbraw/zinc/12/19/56/169121956.db2.gz KIIJJRRBQJJGHI-UHFFFAOYSA-N 1 1 188.230 1.047 50 30 ADEAMO N#Cc1cccc(C[NH2+]C2COC2)c1 82488116 169124406 /nfs/dbraw/zinc/12/44/06/169124406.db2.gz YWZVIYYWHRMUPQ-UHFFFAOYSA-N 1 1 188.230 1.047 50 30 ADEAMO O/N=C1/CC[N@H+]2CCCC[C@@H]12 32627854 169313632 /nfs/dbraw/zinc/31/36/32/169313632.db2.gz BHCNDTJIZUCUSC-FZGDARCMSA-N 1 1 154.213 1.075 50 30 ADEAMO O/N=C1/CC[N@@H+](Cc2ccccc2)C1 19595451 169313699 /nfs/dbraw/zinc/31/36/99/169313699.db2.gz LFNQMUOLIMKYBH-QXMHVHEDSA-N 1 1 190.246 1.723 50 30 ADEAMO O/N=C1/CC[N@H+]2CCCC[C@H]12 105957896 169313724 /nfs/dbraw/zinc/31/37/24/169313724.db2.gz BHCNDTJIZUCUSC-XZZQCUQZSA-N 1 1 154.213 1.075 50 30 ADEAMO O/N=C1\CC[N@@H+](Cc2ccccc2)C1 4578276 169315433 /nfs/dbraw/zinc/31/54/33/169315433.db2.gz LFNQMUOLIMKYBH-VAWYXSNFSA-N 1 1 190.246 1.723 50 30 ADEAMO O=C1C=CC(=C2[NH2+]C=CS2)C=C1 103706197 169366994 /nfs/dbraw/zinc/36/69/94/169366994.db2.gz LMMPCMRUGFBCPV-UHFFFAOYSA-N 1 1 177.228 1.701 50 30 in-vitro 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OIDFXMAGNWNQPL-UHFFFAOYSA-N 1 1 152.241 1.952 50 30 ADEAMO N#CC1([NH3+])CCCCCC1 20282497 171038676 /nfs/dbraw/zinc/03/86/76/171038676.db2.gz DLMLXRYNXPKPII-UHFFFAOYSA-N 1 1 138.214 1.562 50 30 ADEAMO C#CC[N@@H+]1C[C@@H](C)/C(=N/O)C[C@@H]1C 20790842 171040302 /nfs/dbraw/zinc/04/03/02/171040302.db2.gz FZDDAQVLCVGNHV-KKKOKTMOSA-N 1 1 180.251 1.180 50 30 ADEAMO C#CC[N@@H+]1C[C@@H](C)/C(=N/O)C[C@H]1C 20790838 171040354 /nfs/dbraw/zinc/04/03/54/171040354.db2.gz FZDDAQVLCVGNHV-CMDNNSEDSA-N 1 1 180.251 1.180 50 30 ADEAMO N#CC12CCC[NH+]1CCC2 75525312 171067120 /nfs/dbraw/zinc/06/71/20/171067120.db2.gz DZPUBMXGEQJERB-UHFFFAOYSA-N 1 1 136.198 1.138 50 30 in-vitro ADEAMO N#CCC[NH2+]CCC(F)(F)F 59313313 171101536 /nfs/dbraw/zinc/10/15/36/171101536.db2.gz CPCMSNMGEMRMFF-UHFFFAOYSA-N 1 1 166.146 1.442 50 30 in-vitro ADEAMO C[N@H+]1CC/C(=N\O)[C@H]2CCCC[C@H]21 102252035 171146507 /nfs/dbraw/zinc/14/65/07/171146507.db2.gz VLFXIXTWZUYHAF-RVEZSWRPSA-N 1 1 182.267 1.711 50 30 ADEAMO C[N@H+]1CC/C(=N\O)[C@@H]2CCCC[C@H]21 216060738 171181236 /nfs/dbraw/zinc/18/12/36/171181236.db2.gz VLFXIXTWZUYHAF-AQBGMCSDSA-N 1 1 182.267 1.711 50 30 ADEAMO C=CCOC(=O)[C@@H]([NH3+])CC(C)C 59227951 171197055 /nfs/dbraw/zinc/19/70/55/171197055.db2.gz QJLFJEIEFSDWQA-QMMMGPOBSA-N 1 1 171.240 1.089 50 30 in-vitro ADEAMO C=CCCC(=O)NC[C@H]1CC[N@H+](C)C1 65495666 171199183 /nfs/dbraw/zinc/19/91/83/171199183.db2.gz QVYAVUQGLFKDKO-SNVBAGLBSA-N 1 1 196.294 1.021 50 30 ADEAMO C=CCCC(=O)NC[C@@H]1CC[N@H+](C)C1 65495672 171199236 /nfs/dbraw/zinc/19/92/36/171199236.db2.gz QVYAVUQGLFKDKO-JTQLQIEISA-N 1 1 196.294 1.021 50 30 ADEAMO C#CC[NH+]1Cc2ccccc2C1 97048988 171199383 /nfs/dbraw/zinc/19/93/83/171199383.db2.gz KFASFIUMEUPOOS-UHFFFAOYSA-N 1 1 157.216 1.635 50 30 in-vitro ADEAMO C=CC#C[C@@]1(O)C[C@H](C)[N@H+](C)C[C@H]1C 4693667 171204556 /nfs/dbraw/zinc/20/45/56/171204556.db2.gz HERPIZXRZSGXDN-GRYCIOLGSA-N 1 1 193.290 1.267 50 30 ADEAMO C=CC#C[C@]1(O)C[C@@H](C)[N@H+](C)C[C@H]1C 4693668 171204562 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/nfs/dbraw/zinc/97/12/10/342971210.db2.gz YBWMZMSJTOAEPD-PHIMTYICSA-N 1 1 181.279 1.245 50 30 ADEAMO CN(C)/C=[NH+]/c1ccc(O)cc1 2386941 342971899 /nfs/dbraw/zinc/97/18/99/342971899.db2.gz YXTSZBNGJXQOIM-JXMROGBWSA-N 1 1 164.208 1.614 50 30 ADEAMO C[C@H]1CCCC[N@H+]1CCC#N 2556810 342976227 /nfs/dbraw/zinc/97/62/27/342976227.db2.gz SJFHISLGBSSBQE-VIFPVBQESA-N 1 1 152.241 1.774 50 30 in-vitro ADEAMO C[C@H]1CC(=O)[C@@](C)(CCC#N)C[N@@H+]1C 4020085 342986510 /nfs/dbraw/zinc/98/65/10/342986510.db2.gz JLDXYVIMLUBETE-ONGXEEELSA-N 1 1 194.278 1.590 50 30 ADEAMO C[C@H]1CC(=O)[C@@](C)(CCC#N)C[N@H+]1C 4020085 342986511 /nfs/dbraw/zinc/98/65/11/342986511.db2.gz JLDXYVIMLUBETE-ONGXEEELSA-N 1 1 194.278 1.590 50 30 ADEAMO C[N@H+]1[C@H]2CC[C@@H]1CC(=NO)C2 4027113 342986529 /nfs/dbraw/zinc/98/65/29/342986529.db2.gz QOAKBKOUXFNSEM-OCAPTIKFSA-N 1 1 154.213 1.073 50 30 ADEAMO C[C@H]1CCC[C@@H](C)[N@H+]1CC#C[C@@H](C)O 4006649 342986768 /nfs/dbraw/zinc/98/67/68/342986768.db2.gz OJLCSTOZJSMUKT-GRYCIOLGSA-N 1 1 195.306 1.634 50 30 ADEAMO Cc1ccc2oc(NC(N)=[NH2+])nc2c1 4178642 342988102 /nfs/dbraw/zinc/98/81/02/342988102.db2.gz GNJXROFFRNCGLI-UHFFFAOYSA-N 1 1 190.206 1.041 50 30 ADEAMO C[NH+](C)Cc1ccccc1C#N 4206976 342988455 /nfs/dbraw/zinc/98/84/55/342988455.db2.gz LCBWEMRQKBKAEN-UHFFFAOYSA-N 1 1 160.220 1.620 50 30 in-vitro ADEAMO C[C@H]1C[N@@H+](C)[C@H](C)C/C1=N/O 4737233 342994453 /nfs/dbraw/zinc/99/44/53/342994453.db2.gz ONKISBIHPDPWJL-KNJDTQEKSA-N 1 1 156.229 1.177 50 30 ADEAMO C[C@H]1C[N@@H+](C)[C@@H](C)C/C1=N/O 4737234 342994520 /nfs/dbraw/zinc/99/45/20/342994520.db2.gz ONKISBIHPDPWJL-CMQPYUFFSA-N 1 1 156.229 1.177 50 30 ADEAMO C[C@H]1C/C(=N/O)[C@H](C)C[N@H+]1C 4737232 342994632 /nfs/dbraw/zinc/99/46/32/342994632.db2.gz ONKISBIHPDPWJL-PNZIDKJXSA-N 1 1 156.229 1.177 50 30 ADEAMO Cc1cc(C)nc(/[NH+]=C/N(C)C)n1 5212308 342999924 /nfs/dbraw/zinc/99/99/24/342999924.db2.gz WUKGPGSOFVJVNR-UXBLZVDNSA-N 1 1 178.239 1.315 50 30 ADEAMO Cc1csc(/[NH+]=C/N(C)C)n1 6551168 343015035 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195.306 1.634 50 30 ADEAMO C[N@H+](Cc1ccccc1)C[C@@H]1CO1 19262901 343052511 /nfs/dbraw/zinc/05/25/11/343052511.db2.gz CXGKOQYNBRYUFC-LLVKDONJSA-N 1 1 177.247 1.517 50 30 in-vitro ADEAMO C[N@H+](Cc1ccccc1)C[C@H]1CO1 19262903 343052687 /nfs/dbraw/zinc/05/26/87/343052687.db2.gz CXGKOQYNBRYUFC-NSHDSACASA-N 1 1 177.247 1.517 50 30 in-vitro ADEAMO C[C@H]1CCC[N@@H+](CCC#N)C1 19436980 343055157 /nfs/dbraw/zinc/05/51/57/343055157.db2.gz KBANWNXYQXXJGX-VIFPVBQESA-N 1 1 152.241 1.632 50 30 ADEAMO Cc1[nH+]ccn1-c1ncccc1C#N 19475347 343055693 /nfs/dbraw/zinc/05/56/93/343055693.db2.gz XVCNYXQXHWXABU-UHFFFAOYSA-N 1 1 184.202 1.447 50 30 in-vitro ADEAMO C[NH+](C)Cc1cc(C#N)ccc1F 19473355 343055752 /nfs/dbraw/zinc/05/57/52/343055752.db2.gz UILQPNGITRPREJ-UHFFFAOYSA-N 1 1 178.210 1.759 50 30 in-vitro ADEAMO Cc1[nH+]ccn1-c1cc(C#N)ccn1 19475730 343055765 /nfs/dbraw/zinc/05/57/65/343055765.db2.gz CZUAYUIAZRJRPC-UHFFFAOYSA-N 1 1 184.202 1.447 50 30 ADEAMO C[C@H]1C[C@@H](C)C[N@@H+](CCC#N)C1 19507529 343056495 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c1ccc2c(c1)CC[N@H+](C[C@@H]1CO1)C2 22171963 351413866 /nfs/dbraw/zinc/41/38/66/351413866.db2.gz OBDIDGKANKNXDV-GFCCVEGCSA-N 1 1 189.258 1.444 50 30 in-vitro ADEAMO C[C@@H]1CC(=O)[C@@](C)(CCC#N)C[N@@H+]1C 22780639 351414592 /nfs/dbraw/zinc/41/45/92/351414592.db2.gz JLDXYVIMLUBETE-KOLCDFICSA-N 1 1 194.278 1.590 50 30 ADEAMO C[C@@H]1CC(=O)[C@@](C)(CCC#N)C[N@H+]1C 22780639 351414594 /nfs/dbraw/zinc/41/45/94/351414594.db2.gz JLDXYVIMLUBETE-KOLCDFICSA-N 1 1 194.278 1.590 50 30 ADEAMO c1ccc(C[N@H+]2C[C@@H]3O[C@@H]3C2)cc1 26898158 351420556 /nfs/dbraw/zinc/42/05/56/351420556.db2.gz SOOHWZBGWRAMJJ-PHIMTYICSA-N 1 1 175.231 1.270 50 30 in-vitro ADEAMO c1ccc(C[N@@H+]2C[C@@H]3O[C@@H]3C2)cc1 26898158 351420560 /nfs/dbraw/zinc/42/05/60/351420560.db2.gz SOOHWZBGWRAMJJ-PHIMTYICSA-N 1 1 175.231 1.270 50 30 in-vitro ADEAMO c1ccc(C[N@H+]2CC[C@@H]3O[C@@H]3C2)cc1 33944858 351433948 /nfs/dbraw/zinc/43/39/48/351433948.db2.gz JFKIYXNTBUQZJM-NWDGAFQWSA-N 1 1 189.258 1.660 50 30 ADEAMO C[C@@]([NH3+])(C#N)C1CCCCC1 37366994 351466505 /nfs/dbraw/zinc/46/65/05/351466505.db2.gz SIJSEFVGBWJZDO-SECBINFHSA-N 1 1 152.241 1.808 50 30 in-vitro ADEAMO CC[C@@]([NH3+])(C#N)C(C)C 37755104 351473754 /nfs/dbraw/zinc/47/37/54/351473754.db2.gz JOAWGWIRTJDOPT-SSDOTTSWSA-N 1 1 126.203 1.273 50 30 in-vitro ADEAMO CC[C@]([NH3+])(C#N)C(C)C 37755105 351474217 /nfs/dbraw/zinc/47/42/17/351474217.db2.gz JOAWGWIRTJDOPT-ZETCQYMHSA-N 1 1 126.203 1.273 50 30 in-vitro ADEAMO c1ccc(C[N@H+]2CC[C@@]3(CO3)C2)cc1 38350597 351481320 /nfs/dbraw/zinc/48/13/20/351481320.db2.gz WRAHFEWSPIEFTP-LBPRGKRZSA-N 1 1 189.258 1.661 50 30 in-vitro ADEAMO c1ccc(C[N@H+]2CC[C@]3(CO3)C2)cc1 38350596 351481384 /nfs/dbraw/zinc/48/13/84/351481384.db2.gz WRAHFEWSPIEFTP-GFCCVEGCSA-N 1 1 189.258 1.661 50 30 in-vitro ADEAMO Cc1ccc(NC2=[NH+]CCOC2)cc1 49632616 351548712 /nfs/dbraw/zinc/54/87/12/351548712.db2.gz VQEUQZZUFRSSJN-UHFFFAOYSA-N 1 1 190.246 1.645 50 30 ADEAMO CC(C)C[N@H+]1CC[C@H](C#N)C1 75108742 351624316 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