smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)O[NH+]=C(N)Cc1ccccc1 79075741 572002849 /nfs/dbraw/zinc/00/28/49/572002849.db2.gz KZFJWGUXODEXKF-UHFFFAOYSA-N 1 2 192.262 1.926 50 30 ADEALO C=CCNc1nc[nH+]c2cc(C)[nH]c12 307499880 572531591 /nfs/dbraw/zinc/53/15/91/572531591.db2.gz HKCPWFLBGDDVCD-UHFFFAOYSA-N 1 2 188.234 1.864 50 30 ADEALO C#CC[N@@H+]1CCC[C@H]1c1nccs1 307614013 572680416 /nfs/dbraw/zinc/68/04/16/572680416.db2.gz MNDYYQUGCSFZRC-VIFPVBQESA-N 1 2 192.287 1.913 50 30 ADEALO C#CC[N@H+]1CCC[C@H]1c1nccs1 307614013 572680421 /nfs/dbraw/zinc/68/04/21/572680421.db2.gz MNDYYQUGCSFZRC-VIFPVBQESA-N 1 2 192.287 1.913 50 30 ADEALO C#CC[N@@H+]1CCC[C@@H]1c1nccs1 307614012 572699463 /nfs/dbraw/zinc/69/94/63/572699463.db2.gz MNDYYQUGCSFZRC-SECBINFHSA-N 1 2 192.287 1.913 50 30 ADEALO C#CC[N@H+]1CCC[C@@H]1c1nccs1 307614012 572699467 /nfs/dbraw/zinc/69/94/67/572699467.db2.gz MNDYYQUGCSFZRC-SECBINFHSA-N 1 2 192.287 1.913 50 30 ADEALO CC(C)(C#N)c1c[nH+]c[nH]1 104626856 573090725 /nfs/dbraw/zinc/09/07/25/573090725.db2.gz ABQAPKYDDFHBEG-UHFFFAOYSA-N 1 2 135.170 1.211 50 30 ADEALO C#Cc1cc[nH+]c(NCC)c1 209775600 574006149 /nfs/dbraw/zinc/00/61/49/574006149.db2.gz DRHVDNPSKXXDMM-UHFFFAOYSA-N 1 2 146.193 1.495 50 30 ADEALO CC[C@H](C#N)[NH+](CC)CC 32135669 486715562 /nfs/dbraw/zinc/71/55/62/486715562.db2.gz TZEWMPTWEWTXOY-MRVPVSSYSA-N 1 2 140.230 1.630 50 30 ADEALO CC[C@@H](C#N)[NH+](CC)CC 32135668 486715608 /nfs/dbraw/zinc/71/56/08/486715608.db2.gz TZEWMPTWEWTXOY-QMMMGPOBSA-N 1 2 140.230 1.630 50 30 ADEALO C#CC[NH+]1CCC(c2ccn[nH]2)CC1 750486600 582757377 /nfs/dbraw/zinc/75/73/77/582757377.db2.gz METKIBJQENBBHN-UHFFFAOYSA-N 1 2 189.262 1.222 50 30 ADEALO CC1=CC[N@@H+](C(C)(C)C)CC1=O 229447 342931663 /nfs/dbraw/zinc/93/16/63/342931663.db2.gz JOFJCRVLOOICDC-UHFFFAOYSA-N 1 2 167.252 1.616 50 30 ADEALO CC1=CC[N@H+](C(C)(C)C)CC1=O 229447 342931664 /nfs/dbraw/zinc/93/16/64/342931664.db2.gz JOFJCRVLOOICDC-UHFFFAOYSA-N 1 2 167.252 1.616 50 30 ADEALO Oc1ccc(O)c([S+]2CCCC2)c1 4949539 342996886 /nfs/dbraw/zinc/99/68/86/342996886.db2.gz COFHUCVQQPNKOU-UHFFFAOYSA-O 1 2 197.279 1.869 50 30 ADEALO Cc1cc(/[NH+]=C/N(C)C)on1 12410167 343030863 /nfs/dbraw/zinc/03/08/63/343030863.db2.gz NAHRAQHOJNJXSZ-VMPITWQZSA-N 1 2 153.185 1.204 50 30 ADEALO CCC[NH+](CC#N)CCC 19439174 343055222 /nfs/dbraw/zinc/05/52/22/343055222.db2.gz ZFQYTSCUGODUDB-UHFFFAOYSA-N 1 2 140.230 1.632 50 30 in-vitro ADEALO C[NH+](C)C1(C#N)CCCCC1 19935172 343064463 /nfs/dbraw/zinc/06/44/63/343064463.db2.gz SDHHZJUUIBWPPN-UHFFFAOYSA-N 1 2 152.241 1.774 50 30 in-vitro ADEALO CC[C@H](C#N)[NH+]1CCCC1 37355446 343165849 /nfs/dbraw/zinc/16/58/49/343165849.db2.gz GIZMBLLDGLCEQX-MRVPVSSYSA-N 1 2 138.214 1.384 50 30 ADEALO C#CCn1c(C)[nH+]c2ccccc21 337481 166035478 /nfs/dbraw/zinc/03/54/78/166035478.db2.gz BVJTXVFAGWQFSW-UHFFFAOYSA-N 1 2 170.215 1.978 50 30 in-vitro ADEALO C#Cc1cc(C)[nH+]c(C)c1 39048986 166041732 /nfs/dbraw/zinc/04/17/32/166041732.db2.gz GADAGOMYXYMHKZ-UHFFFAOYSA-N 1 2 131.178 1.680 50 30 ADEALO C(=C/c1ccco1)\C=[NH+]\n1cnnc1 2702547 166043756 /nfs/dbraw/zinc/04/37/56/166043756.db2.gz KXTUPSKHVKCXSB-MPQOSVQESA-N 1 2 188.190 1.418 50 30 ADEALO C#Cc1c[nH+]c2ccccn12 24552046 166045103 /nfs/dbraw/zinc/04/51/03/166045103.db2.gz FBTDPECEFKOJQL-UHFFFAOYSA-N 1 2 142.161 1.316 50 30 in-vitro ADEALO C[N+](=O)C1Cc2ccccc2C1=O 536456 166071346 /nfs/dbraw/zinc/07/13/46/166071346.db2.gz RNLIIFJCSRVMAO-LUAWRHEFSA-N 1 2 175.187 1.007 50 30 ADEALO C/[NH+]=C/c1cc2ccccc2[nH]c1=O 95483790 166073015 /nfs/dbraw/zinc/07/30/15/166073015.db2.gz OHIMSRYZBVMNLO-KPKJPENVSA-N 1 2 186.214 1.577 50 30 ADEALO C=C(C)C[N@@H+](CC)Cc1nc(C)no1 58246470 166121342 /nfs/dbraw/zinc/12/13/42/166121342.db2.gz JUETYGKGJRZJNR-UHFFFAOYSA-N 1 2 195.266 1.776 50 30 ADEALO C=C(C)C[N@H+](CC)Cc1nc(C)no1 58246470 166121344 /nfs/dbraw/zinc/12/13/44/166121344.db2.gz JUETYGKGJRZJNR-UHFFFAOYSA-N 1 2 195.266 1.776 50 30 ADEALO C=C/C=N\NC(=[NH2+])c1ccccc1 16102423 166142122 /nfs/dbraw/zinc/14/21/22/166142122.db2.gz CDUPNYBGYVABKG-WQLSENKSSA-N 1 2 173.219 1.773 50 30 ADEALO C=CC[N@@H+]1C(C)(C)NC(=S)C1(C)C 25625468 166175514 /nfs/dbraw/zinc/17/55/14/166175514.db2.gz BFRLVCGCCZSNLZ-UHFFFAOYSA-N 1 2 198.335 1.920 50 30 ADEALO C=CC[N@H+]1C(C)(C)NC(=S)C1(C)C 25625468 166175518 /nfs/dbraw/zinc/17/55/18/166175518.db2.gz BFRLVCGCCZSNLZ-UHFFFAOYSA-N 1 2 198.335 1.920 50 30 ADEALO C=CC[NH+]1CCN(C(=O)CCC)CC1 20581581 166180677 /nfs/dbraw/zinc/18/06/77/166180677.db2.gz QEWWKUNTSHIVFS-UHFFFAOYSA-N 1 2 196.294 1.117 50 30 ADEALO C=CCNC(=S)Nc1cc[nH+]cc1 8656147 166185638 /nfs/dbraw/zinc/18/56/38/166185638.db2.gz UPYGOTJXHYURJJ-UHFFFAOYSA-N 1 2 193.275 1.554 50 30 in-vitro ADEALO C=CC[NH2+]CC(F)F 37755664 166187059 /nfs/dbraw/zinc/18/70/59/166187059.db2.gz GIGQBFJJTYMGIW-UHFFFAOYSA-N 1 2 121.130 1.027 50 30 ADEALO C=CCNc1cccc[nH+]1 1598478 166195039 /nfs/dbraw/zinc/19/50/39/166195039.db2.gz OBYHRJQRYHFSRF-UHFFFAOYSA-N 1 2 134.182 1.680 50 30 ADEALO C=CCOc1ccc[nH+]c1N 19093139 166196692 /nfs/dbraw/zinc/19/66/92/166196692.db2.gz NJEQGEPUZHZYPB-UHFFFAOYSA-N 1 2 150.181 1.229 50 30 in-vitro ADEALO C=CCn1cc[nH+]c1 389820 166211020 /nfs/dbraw/zinc/21/10/20/166211020.db2.gz XLXCHZCQTCBUOX-UHFFFAOYSA-N 1 2 108.144 1.069 50 30 in-vitro ADEALO CC(C)(/C=N/O)[N+](=O)Cc1ccco1 13110501 166337284 /nfs/dbraw/zinc/33/72/84/166337284.db2.gz NUEMJZBLMOBGHA-SJUGDSPGSA-N 1 2 196.206 1.447 50 30 ADEALO CC(C)(C#N)[NH+]1CCCCC1 19935140 166339855 /nfs/dbraw/zinc/33/98/55/166339855.db2.gz IGSJLBUPRRXRDY-UHFFFAOYSA-N 1 2 152.241 1.774 50 30 in-vitro ADEALO CC(C)(C#N)[NH+]1CCCC1 19935138 166342431 /nfs/dbraw/zinc/34/24/31/166342431.db2.gz GUGMWCUXIGSRJX-UHFFFAOYSA-N 1 2 138.214 1.384 50 30 in-vitro ADEALO CC(C)(C)CC/C(N)=[NH+]\O 49254638 166348437 /nfs/dbraw/zinc/34/84/37/166348437.db2.gz GXZSFMWEFRMRKR-UHFFFAOYSA-N 1 2 144.218 1.559 50 30 ADEALO CC(C)(C)[C@@](C)([NH3+])C#N 34627749 166378232 /nfs/dbraw/zinc/37/82/32/166378232.db2.gz RYHBMXCSCBXLJT-ZETCQYMHSA-N 1 2 126.203 1.273 50 30 in-vitro ADEALO CC(C)(C)[C@](C)([NH3+])C#N 34627748 166381474 /nfs/dbraw/zinc/38/14/74/166381474.db2.gz RYHBMXCSCBXLJT-SSDOTTSWSA-N 1 2 126.203 1.273 50 30 in-vitro ADEALO CC(C)(CO)/[NH+]=C/c1ccccc1 12402944 166398039 /nfs/dbraw/zinc/39/80/39/166398039.db2.gz KPPMOMWHTWEWSI-XYOKQWHBSA-N 1 2 177.247 1.876 50 30 ADEALO CC[N@H+](C)C1(C#N)CCCC1 64038095 167139772 /nfs/dbraw/zinc/13/97/72/167139772.db2.gz WPHOLYSRPQANNY-UHFFFAOYSA-N 1 2 152.241 1.774 50 30 ADEALO CC[N@@H+](C)C1(C#N)CCCC1 64038095 167139776 /nfs/dbraw/zinc/13/97/76/167139776.db2.gz WPHOLYSRPQANNY-UHFFFAOYSA-N 1 2 152.241 1.774 50 30 ADEALO CCN(C)c1ccc(/C(N)=[NH+]/O)cc1 37078858 167148557 /nfs/dbraw/zinc/14/85/57/167148557.db2.gz MAXZBKHCPSTDTP-UHFFFAOYSA-N 1 2 193.250 1.237 50 30 in-vitro ADEALO CC[NH2+]C1(C#N)CCCCC1 20177877 167256434 /nfs/dbraw/zinc/25/64/34/167256434.db2.gz FVHNIWSSACDLBF-UHFFFAOYSA-N 1 2 152.241 1.822 50 30 ADEALO CC[C@H]1CCCC[N@@H+]1CC#N 19852149 167676926 /nfs/dbraw/zinc/67/69/26/167676926.db2.gz RXHHVICXMRATAH-VIFPVBQESA-N 1 2 152.241 1.774 50 30 in-vitro ADEALO CC[C@H]1CCCC[N@H+]1CC#N 19852149 167676928 /nfs/dbraw/zinc/67/69/28/167676928.db2.gz RXHHVICXMRATAH-VIFPVBQESA-N 1 2 152.241 1.774 50 30 in-vitro ADEALO C[NH2+][C@@]1(C#N)CCC[C@H](C)C1 26515451 168044501 /nfs/dbraw/zinc/04/45/01/168044501.db2.gz HPNGIDYZJBTBLJ-IUCAKERBSA-N 1 2 152.241 1.678 50 30 in-vitro ADEALO C[NH2+][C@@]1(C#N)CCC[C@@H](C)C1 26515448 168044548 /nfs/dbraw/zinc/04/45/48/168044548.db2.gz HPNGIDYZJBTBLJ-BDAKNGLRSA-N 1 2 152.241 1.678 50 30 in-vitro ADEALO C[NH2+][C@]1(C#N)CCC[C@H](C)C1 26515453 168060448 /nfs/dbraw/zinc/06/04/48/168060448.db2.gz HPNGIDYZJBTBLJ-DTWKUNHWSA-N 1 2 152.241 1.678 50 30 in-vitro ADEALO C[NH2+][C@]1(C#N)CCC[C@@H](C)C1 26515449 168060689 /nfs/dbraw/zinc/06/06/89/168060689.db2.gz HPNGIDYZJBTBLJ-RKDXNWHRSA-N 1 2 152.241 1.678 50 30 in-vitro ADEALO COC(=[NH2+])c1cccc(C#N)c1 43220558 168077311 /nfs/dbraw/zinc/07/73/11/168077311.db2.gz HHKAEURJZHOIMS-UHFFFAOYSA-N 1 2 160.176 1.530 50 30 ADEALO COc1c(C)c[nH+]c(CC#N)c1C 19844420 168223112 /nfs/dbraw/zinc/22/31/12/168223112.db2.gz GYJNRAPPVNHXBA-UHFFFAOYSA-N 1 2 176.219 1.773 50 30 ADEALO C[C@@H](O)C/[NH+]=C/c1ccccc1 12341638 168389320 /nfs/dbraw/zinc/38/93/20/168389320.db2.gz BTMWXMBVBRUMPM-FJUNDMEASA-N 1 2 163.220 1.486 50 30 ADEALO Cc1[nH+]c2ccccc2n1CC#N 11735091 168958490 /nfs/dbraw/zinc/95/84/90/168958490.db2.gz ZFYCTZWIDBOUPX-UHFFFAOYSA-N 1 2 171.203 1.868 50 30 in-vitro ADEALO Cn1c(N)[nH+]c2c(C#N)cccc21 95829376 169032938 /nfs/dbraw/zinc/03/29/38/169032938.db2.gz CBFUQOZEBASVOV-UHFFFAOYSA-N 1 2 172.191 1.027 50 30 in-vitro ADEALO Cn1c[nH+]cc1C#C[Si](C)(C)C 170159936 169058747 /nfs/dbraw/zinc/05/87/47/169058747.db2.gz ZNCKMUMVQDCZBO-UHFFFAOYSA-N 1 2 178.311 1.649 50 30 ADEALO N#CC[NH+]1CCCCCC1 19804673 169097668 /nfs/dbraw/zinc/09/76/68/169097668.db2.gz OHKGIEVCPHMZKY-UHFFFAOYSA-N 1 2 138.214 1.386 50 30 in-vitro ADEALO N#CC[NH2+]C1CCCC1 20037012 169098690 /nfs/dbraw/zinc/09/86/90/169098690.db2.gz WOBHGFXOOLANIC-UHFFFAOYSA-N 1 2 124.187 1.042 50 30 in-vitro ADEALO N#CC[NH2+]C1CCCCCC1 37389714 169099611 /nfs/dbraw/zinc/09/96/11/169099611.db2.gz VEUMZEMXAWJULL-UHFFFAOYSA-N 1 2 152.241 1.822 50 30 in-vitro ADEALO N#CC[C@@H]1[NH2+]CCc2ccccc21 20515586 169100388 /nfs/dbraw/zinc/10/03/88/169100388.db2.gz CMWHYBZDPBLPQH-NSHDSACASA-N 1 2 172.231 1.787 50 30 in-vitro ADEALO N#CCc1ccc(-n2cc[nH+]c2)cc1 44368963 169102266 /nfs/dbraw/zinc/10/22/66/169102266.db2.gz AOZFOGBVCGZTHH-UHFFFAOYSA-N 1 2 183.214 1.938 50 30 ADEALO N#CC[C@H]1[NH2+]CCc2ccccc21 20515590 169102387 /nfs/dbraw/zinc/10/23/87/169102387.db2.gz CMWHYBZDPBLPQH-LLVKDONJSA-N 1 2 172.231 1.787 50 30 in-vitro ADEALO N#CCc1c[nH+]cn1Cc1ccccc1 54956988 169104045 /nfs/dbraw/zinc/10/40/45/169104045.db2.gz JMMYTVRVOOMPDD-UHFFFAOYSA-N 1 2 197.241 1.997 50 30 in-vitro ADEALO N#C[C@@H]1C[N@@H+](C2CCCCC2)CCO1 86655507 169107586 /nfs/dbraw/zinc/10/75/86/169107586.db2.gz RGKAXNGMYVWNAZ-LLVKDONJSA-N 1 2 194.278 1.543 50 30 in-vitro ADEALO N#C[C@@H]1C[N@H+](C2CCCCC2)CCO1 86655507 169107587 /nfs/dbraw/zinc/10/75/87/169107587.db2.gz RGKAXNGMYVWNAZ-LLVKDONJSA-N 1 2 194.278 1.543 50 30 in-vitro ADEALO N#C[C@@]1([NH3+])CCc2ccccc2C1 37460379 169109901 /nfs/dbraw/zinc/10/99/01/169109901.db2.gz QKYRSUCHUDXQME-LLVKDONJSA-N 1 2 172.231 1.396 50 30 in-vitro ADEALO N#C[C@]1([NH3+])CCc2ccccc2C1 37460380 169113055 /nfs/dbraw/zinc/11/30/55/169113055.db2.gz QKYRSUCHUDXQME-NSHDSACASA-N 1 2 172.231 1.396 50 30 in-vitro ADEALO N#C[C@H]1C[N@@H+](C2CCCCC2)CCO1 86655508 169113789 /nfs/dbraw/zinc/11/37/89/169113789.db2.gz RGKAXNGMYVWNAZ-NSHDSACASA-N 1 2 194.278 1.543 50 30 in-vitro ADEALO N#C[C@H]1C[N@H+](C2CCCCC2)CCO1 86655508 169113790 /nfs/dbraw/zinc/11/37/90/169113790.db2.gz RGKAXNGMYVWNAZ-NSHDSACASA-N 1 2 194.278 1.543 50 30 in-vitro ADEALO N#Cc1c(Cl)ccc2[nH+]ccn12 78494446 169114265 /nfs/dbraw/zinc/11/42/65/169114265.db2.gz CYARPBLYIHIVJL-UHFFFAOYSA-N 1 2 177.594 1.859 50 30 in-vitro ADEALO N#Cc1ccc(-n2cc[nH+]c2)nc1 9378233 169119528 /nfs/dbraw/zinc/11/95/28/169119528.db2.gz VIQLFEWGPFBJND-UHFFFAOYSA-N 1 2 170.175 1.139 50 30 ADEALO N#Cc1ccc(-n2cc[nH+]c2)cc1 158893 169119588 /nfs/dbraw/zinc/11/95/88/169119588.db2.gz GYFGZFJGMRRTTP-UHFFFAOYSA-N 1 2 169.187 1.744 50 30 in-vitro ADEALO N#Cc1ccc(-c2[nH]cc[nH+]2)cc1 337677 169119949 /nfs/dbraw/zinc/11/99/49/169119949.db2.gz ISJCKCQDMBPKML-UHFFFAOYSA-N 1 2 169.187 1.948 50 30 in-vitro ADEALO N#Cc1ccc(Cn2cc[nH+]c2)cc1 1019761 169121388 /nfs/dbraw/zinc/12/13/88/169121388.db2.gz LUSFCTSUDCCYLQ-UHFFFAOYSA-N 1 2 183.214 1.803 50 30 in-vivo ADEALO N#Cc1ccc2c(N)cc[nH+]c2c1 49582022 169123486 /nfs/dbraw/zinc/12/34/86/169123486.db2.gz ULOMPSGOQQSFAN-UHFFFAOYSA-N 1 2 169.187 1.689 50 30 ADEALO N#Cc1cccc(Cn2cc[nH+]c2)c1 12525125 169124545 /nfs/dbraw/zinc/12/45/45/169124545.db2.gz BTCQQQUDIZILEJ-UHFFFAOYSA-N 1 2 183.214 1.803 50 30 ADEALO N#Cc1ccccc1-n1cc[nH+]c1 166387 169125424 /nfs/dbraw/zinc/12/54/24/169125424.db2.gz MNKBJOSIVSQUBI-UHFFFAOYSA-N 1 2 169.187 1.744 50 30 in-vitro ADEALO N#Cc1ccccc1-c1[nH]cc[nH+]1 13546080 169125877 /nfs/dbraw/zinc/12/58/77/169125877.db2.gz UFUFDOWINMRDGT-UHFFFAOYSA-N 1 2 169.187 1.948 50 30 ADEALO N#Cc1cccnc1-n1cc[nH+]c1 19804544 169126906 /nfs/dbraw/zinc/12/69/06/169126906.db2.gz WTCYHIRTEOPQOQ-UHFFFAOYSA-N 1 2 170.175 1.139 50 30 in-vitro ADEALO N#Cc1ccnc(-n2cc[nH+]c2)c1 19426418 169127329 /nfs/dbraw/zinc/12/73/29/169127329.db2.gz CMVWKPYQUABASZ-UHFFFAOYSA-N 1 2 170.175 1.139 50 30 in-vitro ADEALO N#Cc1ccn2cc[nH+]c2c1 72190674 169127798 /nfs/dbraw/zinc/12/77/98/169127798.db2.gz KIYOXVPZRXLLDR-UHFFFAOYSA-N 1 2 143.149 1.206 50 30 in-vitro ADEALO N/C(CC1CCCCC1)=[NH+]\O 19518335 169132368 /nfs/dbraw/zinc/13/23/68/169132368.db2.gz NGBKKVXCFFKISP-UHFFFAOYSA-N 1 2 156.229 1.703 50 30 ADEALO N/C(=[NH+]\O)C1CCCCCC1 82164210 169132552 /nfs/dbraw/zinc/13/25/52/169132552.db2.gz SRMWOIMUMQVLNN-UHFFFAOYSA-N 1 2 156.229 1.703 50 30 in-vitro ADEALO N/C(=[NH+]\O)C12CC3CC(CC(C3)C1)C2 4218823 169132591 /nfs/dbraw/zinc/13/25/91/169132591.db2.gz ISVFJWIOFPUALW-UHFFFAOYSA-N 1 2 194.278 1.949 50 30 in-vitro ADEALO N/C(CCCc1ccccc1)=[NH+]\O 19398138 169132729 /nfs/dbraw/zinc/13/27/29/169132729.db2.gz FWWXQZGRILOAFP-UHFFFAOYSA-N 1 2 178.235 1.756 50 30 in-vitro ADEALO N/C(CC1CCCC1)=[NH+]/O 42375034 169132922 /nfs/dbraw/zinc/13/29/22/169132922.db2.gz ZYIKUQJPRWKWMV-UHFFFAOYSA-N 1 2 142.202 1.313 50 30 ADEALO N/C(CCc1ccccc1)=[NH+]\O 21965031 169133050 /nfs/dbraw/zinc/13/30/50/169133050.db2.gz SNEQBGRXVNQPKZ-UHFFFAOYSA-N 1 2 164.208 1.366 50 30 in-vitro ADEALO NC(=[NH2+])Nc1ccc(Cl)cc1 5003398 169167559 /nfs/dbraw/zinc/16/75/59/169167559.db2.gz ZSJNJAJDBNFVCA-UHFFFAOYSA-N 1 2 169.615 1.245 50 30 in-vitro ADEALO NC(=[NH2+])Nc1nc2ccccc2s1 19595252 169167562 /nfs/dbraw/zinc/16/75/62/169167562.db2.gz QMHWARSFUCGBJK-UHFFFAOYSA-N 1 2 192.247 1.201 50 30 ADEALO NC(=[NH2+])N=NCCCC1CCCCC1 4675947 169167913 /nfs/dbraw/zinc/16/79/13/169167913.db2.gz LIMWHBGGZFWBGO-MDWZMJQESA-N 1 2 196.298 1.606 50 30 ADEALO NC(=[NH2+])Nc1ccccc1Cl 26743893 169168104 /nfs/dbraw/zinc/16/81/04/169168104.db2.gz HKPHVFFQXHMOHX-UHFFFAOYSA-N 1 2 169.615 1.245 50 30 in-vitro ADEALO NC(=[NH2+])Nc1cccc2ccccc12 6584216 169168517 /nfs/dbraw/zinc/16/85/17/169168517.db2.gz UUWDYPFBBKWIRT-UHFFFAOYSA-N 1 2 185.230 1.745 50 30 in-vitro ADEALO O/N=C/c1ccc(-n2cc[nH+]c2)cc1 12505698 169314392 /nfs/dbraw/zinc/31/43/92/169314392.db2.gz YFVQUIRFZRRYKD-KPKJPENVSA-N 1 2 187.202 1.680 50 30 in-vitro ADEALO O=C(Cn1cc[nH+]c1)c1ccccc1 2854244 169323342 /nfs/dbraw/zinc/32/33/42/169323342.db2.gz CVJNXVLQSKPUGP-UHFFFAOYSA-O 1 2 187.222 1.185 50 30 ADEALO N#CCC[NH2+]Cc1ccco1 2559209 171007557 /nfs/dbraw/zinc/00/75/57/171007557.db2.gz HGGLROFYOVWSRZ-UHFFFAOYSA-N 1 2 150.181 1.283 50 30 in-vitro ADEALO N#Cc1ccc2[nH+]ccn2c1 3880849 171010174 /nfs/dbraw/zinc/01/01/74/171010174.db2.gz LRJOKNYELSECDZ-UHFFFAOYSA-N 1 2 143.149 1.206 50 30 ADEALO N#Cc1cccc(-n2cc[nH+]c2)c1 4262676 171012212 /nfs/dbraw/zinc/01/22/12/171012212.db2.gz WTSYEEOMLMUPSN-UHFFFAOYSA-N 1 2 169.187 1.744 50 30 in-vitro ADEALO CC(=O)C=C(C)Nc1[nH+]cccc1N 4576407 171014200 /nfs/dbraw/zinc/01/42/00/171014200.db2.gz OYOQZLWSVVQXBK-VOTSOKGWSA-N 1 2 191.234 1.569 50 30 ADEALO C[S+](C)c1ccc(O)cc1 4804497 171015078 /nfs/dbraw/zinc/01/50/78/171015078.db2.gz QAEDNLDMOUKNMI-UHFFFAOYSA-O 1 2 155.242 1.629 50 30 ADEALO OCC/[NH+]=C/c1ccccc1 18100754 171032516 /nfs/dbraw/zinc/03/25/16/171032516.db2.gz ALUFITGOFDIAAA-CSKARUKUSA-N 1 2 149.193 1.098 50 30 ADEALO N#CCC[NH2+]Cc1cccnc1 19230156 171033571 /nfs/dbraw/zinc/03/35/71/171033571.db2.gz QLXCYILNQJKHLM-UHFFFAOYSA-N 1 2 161.208 1.085 50 30 ADEALO N#C[C@@H]([NH3+])COc1ccc(F)cc1F 19666009 171034993 /nfs/dbraw/zinc/03/49/93/171034993.db2.gz BMGPWZASFQVOPT-SSDOTTSWSA-N 1 2 198.172 1.194 50 30 ADEALO N#C[C@H]([NH3+])COc1ccc(F)cc1F 19666012 171035130 /nfs/dbraw/zinc/03/51/30/171035130.db2.gz BMGPWZASFQVOPT-ZETCQYMHSA-N 1 2 198.172 1.194 50 30 ADEALO N#CCC[NH2+]Cc1ccncc1 19851867 171035979 /nfs/dbraw/zinc/03/59/79/171035979.db2.gz YBWTXEJAEKEKRW-UHFFFAOYSA-N 1 2 161.208 1.085 50 30 in-vitro ADEALO N#CCC[NH2+]Cc1ccccn1 20200002 171038090 /nfs/dbraw/zinc/03/80/90/171038090.db2.gz OJFRFZXFVWLMNA-UHFFFAOYSA-N 1 2 161.208 1.085 50 30 in-vitro ADEALO N#C[C@@H]([NH3+])C1CCCCC1 20282167 171038490 /nfs/dbraw/zinc/03/84/90/171038490.db2.gz CBRUYTAKOYULDK-MRVPVSSYSA-N 1 2 138.214 1.418 50 30 in-vitro ADEALO N#C[C@H]([NH3+])C1CCCCC1 20282163 171038514 /nfs/dbraw/zinc/03/85/14/171038514.db2.gz CBRUYTAKOYULDK-QMMMGPOBSA-N 1 2 138.214 1.418 50 30 in-vitro ADEALO N#C[C@@H]([NH3+])Cc1ccccc1 20282705 171038591 /nfs/dbraw/zinc/03/85/91/171038591.db2.gz AVXNAHRDJXOJHT-VIFPVBQESA-N 1 2 146.193 1.080 50 30 in-vitro ADEALO N#C[C@H]([NH3+])Cc1ccccc1 20282709 171038634 /nfs/dbraw/zinc/03/86/34/171038634.db2.gz AVXNAHRDJXOJHT-SECBINFHSA-N 1 2 146.193 1.080 50 30 in-vitro ADEALO N#CC1([NH3+])Cc2ccccc2C1 34423358 171054918 /nfs/dbraw/zinc/05/49/18/171054918.db2.gz NLFJADHOLXACJJ-UHFFFAOYSA-N 1 2 158.204 1.006 50 30 ADEALO N#CCCCOc1ccc[nH+]c1N 34957971 171057149 /nfs/dbraw/zinc/05/71/49/171057149.db2.gz OQIBPHLVJUJDNC-UHFFFAOYSA-N 1 2 177.207 1.346 50 30 in-vitro ADEALO N#CC1([NH+]2CCCC2)CCOCC1 37355559 171064329 /nfs/dbraw/zinc/06/43/29/171064329.db2.gz HCBNNXSNPDALJJ-UHFFFAOYSA-N 1 2 180.251 1.155 50 30 in-vitro ADEALO N#Cc1cccc(-c2[nH]cc[nH+]2)c1 82131875 171085386 /nfs/dbraw/zinc/08/53/86/171085386.db2.gz QERNRIRJJZUTJA-UHFFFAOYSA-N 1 2 169.187 1.948 50 30 ADEALO N#C[C@H]([NH3+])C1CCCC1 50272455 171095579 /nfs/dbraw/zinc/09/55/79/171095579.db2.gz WOPVVVYENHYREL-ZETCQYMHSA-N 1 2 124.187 1.027 50 30 in-vitro ADEALO N#C[C@@H]([NH3+])C1CCCC1 50272454 171095979 /nfs/dbraw/zinc/09/59/79/171095979.db2.gz WOPVVVYENHYREL-SSDOTTSWSA-N 1 2 124.187 1.027 50 30 in-vitro ADEALO N#Cc1c(F)cccc1-n1cc[nH+]c1 62567385 171102827 /nfs/dbraw/zinc/10/28/27/171102827.db2.gz IMMJWVSNWXACOA-UHFFFAOYSA-N 1 2 187.177 1.883 50 30 ADEALO N#Cc1cccc(-n2cc[nH+]c2)n1 68577208 171105104 /nfs/dbraw/zinc/10/51/04/171105104.db2.gz LXSRFQHOHPCJDC-UHFFFAOYSA-N 1 2 170.175 1.139 50 30 in-vitro ADEALO CC#CC[N@H+]1CCCC[C@@H]1C(=O)OC 95964133 171141071 /nfs/dbraw/zinc/14/10/71/171141071.db2.gz GZSBCBXXDNFPHG-SNVBAGLBSA-N 1 2 195.262 1.037 50 30 ADEALO CC#CC[N@@H+]1CCCC[C@@H]1C(=O)OC 95964133 171141073 /nfs/dbraw/zinc/14/10/73/171141073.db2.gz GZSBCBXXDNFPHG-SNVBAGLBSA-N 1 2 195.262 1.037 50 30 ADEALO CC[C@@H]1CCC[C@H]1[NH2+]CC#N 170616763 171165990 /nfs/dbraw/zinc/16/59/90/171165990.db2.gz SBVMEFWHWWVXJW-RKDXNWHRSA-N 1 2 152.241 1.678 50 30 ADEALO C#Cc1cccc2[nH+]ccn12 72265830 171194878 /nfs/dbraw/zinc/19/48/78/171194878.db2.gz VNHBYKHXBCYPBJ-UHFFFAOYSA-N 1 2 142.161 1.316 50 30 in-vitro ADEALO C[NH+](C)C=CC(O)=C1CCCCC1=O 1384448 342944431 /nfs/dbraw/zinc/94/44/31/342944431.db2.gz IFEPKNQVEZGKNV-FCZSHJHJSA-N 1 2 195.262 1.390 50 30 ADEALO C[NH+](C)C=CC(O)=C1CCCCC1=O 1384446 342944459 /nfs/dbraw/zinc/94/44/59/342944459.db2.gz IFEPKNQVEZGKNV-FLOXNTQESA-N 1 2 195.262 1.390 50 30 ADEALO C[NH2+]C(C)(C)/C(=N/O)c1ccccc1 4997007 342997886 /nfs/dbraw/zinc/99/78/86/342997886.db2.gz IVISORMWICFLGH-JLHYYAGUSA-N 1 2 192.262 1.863 50 30 ADEALO C[C@H](O)C/[NH+]=C/c1ccccc1 12341637 343028775 /nfs/dbraw/zinc/02/87/75/343028775.db2.gz BTMWXMBVBRUMPM-OHMLCJAVSA-N 1 2 163.220 1.486 50 30 ADEALO C[C@H]1C[N@@H+](C(C)(C)C=O)C[C@@H](C)O1 12346566 343028846 /nfs/dbraw/zinc/02/88/46/343028846.db2.gz YSDOSIHLBOUADT-DTORHVGOSA-N 1 2 185.267 1.073 50 30 ADEALO C[C@H]1C[N@H+](C(C)(C)C=O)C[C@@H](C)O1 12346566 343028849 /nfs/dbraw/zinc/02/88/49/343028849.db2.gz YSDOSIHLBOUADT-DTORHVGOSA-N 1 2 185.267 1.073 50 30 ADEALO C[C@H]1CCC[C@@H](C)[N@@H+]1CC#N 16809947 343044452 /nfs/dbraw/zinc/04/44/52/343044452.db2.gz NLOSAIIVENGARV-DTORHVGOSA-N 1 2 152.241 1.773 50 30 in-vitro ADEALO C[C@H]1CCC[C@@H](C)[N@H+]1CC#N 16809947 343044454 /nfs/dbraw/zinc/04/44/54/343044454.db2.gz NLOSAIIVENGARV-DTORHVGOSA-N 1 2 152.241 1.773 50 30 in-vitro ADEALO C[C@H]1C[C@@H](C)C[N@H+](CC#N)C1 16809861 343044826 /nfs/dbraw/zinc/04/48/26/343044826.db2.gz KEHLLCJFZXAPCW-DTORHVGOSA-N 1 2 152.241 1.488 50 30 in-vitro ADEALO C[C@H]1C[C@@H](C)C[N@@H+](CC#N)C1 16809861 343044829 /nfs/dbraw/zinc/04/48/29/343044829.db2.gz KEHLLCJFZXAPCW-DTORHVGOSA-N 1 2 152.241 1.488 50 30 in-vitro ADEALO CC(C)[NH2+]C(C)(C)C#N 19230046 343052182 /nfs/dbraw/zinc/05/21/82/343052182.db2.gz DIVFMQDYRZEDFX-UHFFFAOYSA-N 1 2 126.203 1.287 50 30 in-vitro ADEALO C[C@H]1CCC[N@H+](CC#N)C1 19439150 343055076 /nfs/dbraw/zinc/05/50/76/343055076.db2.gz FACOYHQFZOVUQZ-QMMMGPOBSA-N 1 2 138.214 1.242 50 30 in-vitro ADEALO C[C@H]1CCC[N@@H+](CC#N)C1 19439150 343055078 /nfs/dbraw/zinc/05/50/78/343055078.db2.gz FACOYHQFZOVUQZ-QMMMGPOBSA-N 1 2 138.214 1.242 50 30 in-vitro ADEALO CCCC[N@H+](CC)CC#N 19434480 343055198 /nfs/dbraw/zinc/05/51/98/343055198.db2.gz DSSUIROAYLGVMQ-UHFFFAOYSA-N 1 2 140.230 1.632 50 30 ADEALO CCCC[N@@H+](CC)CC#N 19434480 343055199 /nfs/dbraw/zinc/05/51/99/343055199.db2.gz DSSUIROAYLGVMQ-UHFFFAOYSA-N 1 2 140.230 1.632 50 30 ADEALO C[C@H]1C[C@H](C)C[NH+](CC#N)C1 19474705 343055858 /nfs/dbraw/zinc/05/58/58/343055858.db2.gz KEHLLCJFZXAPCW-IUCAKERBSA-N 1 2 152.241 1.488 50 30 in-vitro ADEALO C[C@H]1CCC[C@H](C)[NH+]1CC#N 19477833 343056419 /nfs/dbraw/zinc/05/64/19/343056419.db2.gz NLOSAIIVENGARV-IUCAKERBSA-N 1 2 152.241 1.773 50 30 in-vitro ADEALO C[C@H]1CCCC[N@@H+]1CC#N 19517645 343057024 /nfs/dbraw/zinc/05/70/24/343057024.db2.gz ACOLJMMCKXMANR-QMMMGPOBSA-N 1 2 138.214 1.384 50 30 in-vitro ADEALO C[C@H]1CCCC[N@H+]1CC#N 19517645 343057026 /nfs/dbraw/zinc/05/70/26/343057026.db2.gz ACOLJMMCKXMANR-QMMMGPOBSA-N 1 2 138.214 1.384 50 30 in-vitro ADEALO CC1CC[NH+](CC#N)CC1 19512239 343057087 /nfs/dbraw/zinc/05/70/87/343057087.db2.gz JPCZNTKWDQCTTC-UHFFFAOYSA-N 1 2 138.214 1.242 50 30 ADEALO CC(C)[NH+](CC#N)C(C)C 19735135 343059268 /nfs/dbraw/zinc/05/92/68/343059268.db2.gz KRHUHTLKXFFVGB-UHFFFAOYSA-N 1 2 140.230 1.629 50 30 in-vitro ADEALO CC[C@@H]1CCCC[N@@H+]1CC#N 19852147 343062461 /nfs/dbraw/zinc/06/24/61/343062461.db2.gz RXHHVICXMRATAH-SECBINFHSA-N 1 2 152.241 1.774 50 30 in-vitro ADEALO CC[C@@H]1CCCC[N@H+]1CC#N 19852147 343062463 /nfs/dbraw/zinc/06/24/63/343062463.db2.gz RXHHVICXMRATAH-SECBINFHSA-N 1 2 152.241 1.774 50 30 in-vitro ADEALO C[NH+](C)C1(C#N)CCCC1 19935152 343064439 /nfs/dbraw/zinc/06/44/39/343064439.db2.gz HZWBDLLSZAIPBC-UHFFFAOYSA-N 1 2 138.214 1.384 50 30 in-vitro ADEALO CCC[NH2+]C(C)(C)C#N 20177644 343068073 /nfs/dbraw/zinc/06/80/73/343068073.db2.gz GBHLFBASZRNXIE-UHFFFAOYSA-N 1 2 126.203 1.288 50 30 ADEALO C[NH2+]C1(C#N)CCCC1 20177759 343068198 /nfs/dbraw/zinc/06/81/98/343068198.db2.gz KNIPASVZFLFVSD-UHFFFAOYSA-N 1 2 124.187 1.042 50 30 in-vitro ADEALO C[NH2+]C1(C#N)CCC(C)CC1 20177970 343068501 /nfs/dbraw/zinc/06/85/01/343068501.db2.gz XBYWYHKMZWCSGF-UHFFFAOYSA-N 1 2 152.241 1.678 50 30 in-vitro ADEALO C[NH2+]C1(C#N)CCCCC1 20177876 343068708 /nfs/dbraw/zinc/06/87/08/343068708.db2.gz DSMAHJDZYJDGTD-UHFFFAOYSA-N 1 2 138.214 1.432 50 30 in-vitro ADEALO C[C@H]1C[NH+](C(C)(C)C=O)C[C@H](C)O1 20246708 343069986 /nfs/dbraw/zinc/06/99/86/343069986.db2.gz YSDOSIHLBOUADT-IUCAKERBSA-N 1 2 185.267 1.073 50 30 ADEALO CN(C)/C=[NH+]/c1ccccc1C#N 20287186 343071150 /nfs/dbraw/zinc/07/11/50/343071150.db2.gz DZVOLCHPUOIJJV-XYOKQWHBSA-N 1 2 173.219 1.780 50 30 in-vitro ADEALO C[C@]([NH3+])(C#N)CCc1ccccc1 22171115 343080110 /nfs/dbraw/zinc/08/01/10/343080110.db2.gz JMCYTAOQUAUQGB-LLVKDONJSA-N 1 2 174.247 1.860 50 30 in-vitro ADEALO C/[NH+]=C/c1cn(-c2ccccc2)nn1 34402250 343118113 /nfs/dbraw/zinc/11/81/13/343118113.db2.gz WPOSYULCQYLJNT-YRNVUSSQSA-N 1 2 186.218 1.316 50 30 ADEALO CCC(C#N)(CC)[NH2+]C 34939466 343125865 /nfs/dbraw/zinc/12/58/65/343125865.db2.gz KTYMOYWATLKXIY-UHFFFAOYSA-N 1 2 126.203 1.288 50 30 in-vitro ADEALO CC1(C)CCC[NH2+][C@H]1C#N 39038109 343192865 /nfs/dbraw/zinc/19/28/65/343192865.db2.gz YSWCOOQBONHEHB-ZETCQYMHSA-N 1 2 138.214 1.288 50 30 in-vitro ADEALO CC1(C)CCC[NH2+][C@@H]1C#N 39038108 343193043 /nfs/dbraw/zinc/19/30/43/343193043.db2.gz YSWCOOQBONHEHB-SSDOTTSWSA-N 1 2 138.214 1.288 50 30 in-vitro ADEALO CCCC/[NH+]=C\c1cc[n+]([O-])cc1 43761431 343259465 /nfs/dbraw/zinc/25/94/65/343259465.db2.gz WQJKCBWVFIWXCB-LUAWRHEFSA-N 1 2 178.235 1.539 50 30 ADEALO Cc1cc(N)nc(SCCC#N)[nH+]1 48303555 343274099 /nfs/dbraw/zinc/27/40/99/343274099.db2.gz BDERDSWIDJTRBE-UHFFFAOYSA-N 1 2 194.263 1.373 50 30 ADEALO CC[C@H](C)C/C(N)=[NH+]\O 50424444 343282552 /nfs/dbraw/zinc/28/25/52/343282552.db2.gz YSMYOPBWVYWHMP-YFKPBYRVSA-N 1 2 130.191 1.169 50 30 ADEALO CN(C)C=[NH+]Nc1ccnc(Cl)n1 66324423 343409833 /nfs/dbraw/zinc/40/98/33/343409833.db2.gz MZXKESQOAAYSSF-BJMVGYQFSA-N 1 2 199.645 1.047 50 30 ADEALO Cc1cc(C#N)cc2[nH+]c[nH]c12 84086534 343630630 /nfs/dbraw/zinc/63/06/30/343630630.db2.gz GDCVXDBPFAXZQK-UHFFFAOYSA-N 1 2 157.176 1.743 50 30 in-vitro ADEALO CCn1cc[nH+]c1CN[C@H](C)CC#N 96013585 343692165 /nfs/dbraw/zinc/69/21/65/343692165.db2.gz SQSCACRICFYEMD-SECBINFHSA-N 1 2 192.266 1.295 50 30 ADEALO CCn1cc[nH+]c1CN[C@@H](C)CC#N 96013584 343692363 /nfs/dbraw/zinc/69/23/63/343692363.db2.gz SQSCACRICFYEMD-VIFPVBQESA-N 1 2 192.266 1.295 50 30 ADEALO CN(C)/C=[NH+]/c1cccc2nonc12 100506815 343718210 /nfs/dbraw/zinc/71/82/10/343718210.db2.gz HYXDAYKTBOEUGR-UXBLZVDNSA-N 1 2 190.206 1.444 50 30 ADEALO N#Cc1cccc2[nH+]c(N)[nH]c12 128081645 343824151 /nfs/dbraw/zinc/82/41/51/343824151.db2.gz OPVANJDUDDBISG-UHFFFAOYSA-N 1 2 158.164 1.017 50 30 ADEALO N#Cc1cccc2[nH]c(N)[nH+]c12 128081645 343824153 /nfs/dbraw/zinc/82/41/53/343824153.db2.gz OPVANJDUDDBISG-UHFFFAOYSA-N 1 2 158.164 1.017 50 30 ADEALO CCOC(=O)C([N+]#N)=C(C)O 135836625 343968543 /nfs/dbraw/zinc/96/85/43/343968543.db2.gz JWTPSIXYXYNAOU-UHFFFAOYSA-O 1 2 157.149 1.192 50 30 ADEALO N#Cc1ccc(Nn2cc[nH+]c2)cc1 139045514 343992507 /nfs/dbraw/zinc/99/25/07/343992507.db2.gz SXZMBWGWQLDSAY-UHFFFAOYSA-N 1 2 184.202 1.630 50 30 ADEALO CC[C@@H]1CCC[C@@H]1[NH2+]CC#N 170616761 344354116 /nfs/dbraw/zinc/35/41/16/344354116.db2.gz SBVMEFWHWWVXJW-BDAKNGLRSA-N 1 2 152.241 1.678 50 30 ADEALO CC[C@H]1CCC[C@H]1[NH2+]CC#N 170616764 344354229 /nfs/dbraw/zinc/35/42/29/344354229.db2.gz SBVMEFWHWWVXJW-DTWKUNHWSA-N 1 2 152.241 1.678 50 30 ADEALO CC[C@H]1CCC[C@@H]1[NH2+]CC#N 170616762 344354245 /nfs/dbraw/zinc/35/42/45/344354245.db2.gz SBVMEFWHWWVXJW-IUCAKERBSA-N 1 2 152.241 1.678 50 30 ADEALO ON=Cc1ccc(-n2cc[nH+]c2)cc1 252364086 344893843 /nfs/dbraw/zinc/89/38/43/344893843.db2.gz YFVQUIRFZRRYKD-UHFFFAOYSA-N 1 2 187.202 1.680 50 30 ADEALO CN(C)C=[NH+]c1ccccc1C#N 253388791 344934137 /nfs/dbraw/zinc/93/41/37/344934137.db2.gz DZVOLCHPUOIJJV-UHFFFAOYSA-N 1 2 173.219 1.780 50 30 ADEALO N/C(CC1CC(F)(F)C1)=[NH+]\O 306746042 345588642 /nfs/dbraw/zinc/58/86/42/345588642.db2.gz IPVPBTPUXYIZQE-UHFFFAOYSA-N 1 2 164.155 1.168 50 30 ADEALO Cc1cc(NCC(F)F)c(C#N)c[nH+]1 307162597 345854915 /nfs/dbraw/zinc/85/49/15/345854915.db2.gz HOVQOMHUMWOPDP-UHFFFAOYSA-N 1 2 197.188 1.939 50 30 ADEALO OCCC/[NH+]=C\c1cccs1 3165217 351316925 /nfs/dbraw/zinc/31/69/25/351316925.db2.gz FWBKAEPFCGDESM-CLFYSBASSA-N 1 2 169.249 1.549 50 30 ADEALO CC(C)CC/C(N)=[NH+]/O 19272552 351388499 /nfs/dbraw/zinc/38/84/99/351388499.db2.gz CZLARMYIQLINDP-UHFFFAOYSA-N 1 2 130.191 1.169 50 30 in-vitro ADEALO C[C@@H]1CCC[N@H+](CC#N)C1 19439148 351391282 /nfs/dbraw/zinc/39/12/82/351391282.db2.gz FACOYHQFZOVUQZ-MRVPVSSYSA-N 1 2 138.214 1.242 50 30 in-vitro ADEALO C[C@@H]1CCC[N@@H+](CC#N)C1 19439148 351391285 /nfs/dbraw/zinc/39/12/85/351391285.db2.gz FACOYHQFZOVUQZ-MRVPVSSYSA-N 1 2 138.214 1.242 50 30 in-vitro ADEALO C[C@@H]1C[C@@H](C)C[NH+](CC#N)C1 19474700 351391599 /nfs/dbraw/zinc/39/15/99/351391599.db2.gz KEHLLCJFZXAPCW-RKDXNWHRSA-N 1 2 152.241 1.488 50 30 in-vitro ADEALO C[C@@H]1CCC[C@@H](C)[NH+]1CC#N 19477830 351391756 /nfs/dbraw/zinc/39/17/56/351391756.db2.gz NLOSAIIVENGARV-RKDXNWHRSA-N 1 2 152.241 1.773 50 30 in-vitro ADEALO C[C@@H]1CCCC[N@@H+]1CC#N 19517644 351392181 /nfs/dbraw/zinc/39/21/81/351392181.db2.gz ACOLJMMCKXMANR-MRVPVSSYSA-N 1 2 138.214 1.384 50 30 in-vitro ADEALO C[C@@H]1CCCC[N@H+]1CC#N 19517644 351392184 /nfs/dbraw/zinc/39/21/84/351392184.db2.gz ACOLJMMCKXMANR-MRVPVSSYSA-N 1 2 138.214 1.384 50 30 in-vitro ADEALO CC(C)C[NH2+]C(C)(C)C#N 20177651 351401918 /nfs/dbraw/zinc/40/19/18/351401918.db2.gz IXICTGPBRRDJPC-UHFFFAOYSA-N 1 2 140.230 1.534 50 30 ADEALO C[C@@H]1C[NH+](C(C)(C)C=O)C[C@@H](C)O1 20246701 351403219 /nfs/dbraw/zinc/40/32/19/351403219.db2.gz YSDOSIHLBOUADT-RKDXNWHRSA-N 1 2 185.267 1.073 50 30 ADEALO C[C@@]([NH3+])(C#N)CCc1ccccc1 22171118 351413807 /nfs/dbraw/zinc/41/38/07/351413807.db2.gz JMCYTAOQUAUQGB-NSHDSACASA-N 1 2 174.247 1.860 50 30 in-vitro ADEALO CC[C@@H](C#N)[NH+]1CCCC1 37355445 351466979 /nfs/dbraw/zinc/46/69/79/351466979.db2.gz GIZMBLLDGLCEQX-QMMMGPOBSA-N 1 2 138.214 1.384 50 30 ADEALO CCO[P@](C)(=O)CC[C@@H]([NH3+])C#N 40456564 351507818 /nfs/dbraw/zinc/50/78/18/351507818.db2.gz YVCPVGCJBLPBPU-KRTXAFLBSA-N 1 2 190.183 1.172 50 30 ADEALO CCO[P@@](C)(=O)CC[C@@H]([NH3+])C#N 40456565 351507830 /nfs/dbraw/zinc/50/78/30/351507830.db2.gz YVCPVGCJBLPBPU-JMCQJSRRSA-N 1 2 190.183 1.172 50 30 ADEALO CCO[P@@](C)(=O)CC[C@H]([NH3+])C#N 40456563 351508031 /nfs/dbraw/zinc/50/80/31/351508031.db2.gz YVCPVGCJBLPBPU-JVXZTZIISA-N 1 2 190.183 1.172 50 30 ADEALO CCO[P@](C)(=O)CC[C@H]([NH3+])C#N 40456562 351508158 /nfs/dbraw/zinc/50/81/58/351508158.db2.gz YVCPVGCJBLPBPU-MADCSZMMSA-N 1 2 190.183 1.172 50 30 ADEALO CC[C@@H](C)C/C(N)=[NH+]\O 50424442 351554499 /nfs/dbraw/zinc/55/44/99/351554499.db2.gz YSMYOPBWVYWHMP-RXMQYKEDSA-N 1 2 130.191 1.169 50 30 ADEALO C[N@@H+]1CC(=O)C=C(C(C)(C)C)C1 78558739 351627458 /nfs/dbraw/zinc/62/74/58/351627458.db2.gz KRBDGHRLMRKDQA-UHFFFAOYSA-N 1 2 167.252 1.473 50 30 ADEALO C[N@H+]1CC(=O)C=C(C(C)(C)C)C1 78558739 351627462 /nfs/dbraw/zinc/62/74/62/351627462.db2.gz KRBDGHRLMRKDQA-UHFFFAOYSA-N 1 2 167.252 1.473 50 30 ADEALO CC(C)(C)C/C(N)=[NH+]/O 80493305 351632377 /nfs/dbraw/zinc/63/23/77/351632377.db2.gz NUVUYAGKANIOPX-UHFFFAOYSA-N 1 2 130.191 1.169 50 30 ADEALO C[Si](C)(C)C#Cc1ccc[nH+]c1N 199751728 351779871 /nfs/dbraw/zinc/77/98/71/351779871.db2.gz NQFUWBHNWQMINC-UHFFFAOYSA-N 1 2 190.322 1.893 50 30 ADEALO N#CC[N@@H+]1CCC[C@H]1[C@H]1CCCO1 306853066 351969196 /nfs/dbraw/zinc/96/91/96/351969196.db2.gz SQAZCVRACZDMMC-VHSXEESVSA-N 1 2 180.251 1.153 50 30 ADEALO N#CC[N@H+]1CCC[C@H]1[C@H]1CCCO1 306853066 351969201 /nfs/dbraw/zinc/96/92/01/351969201.db2.gz SQAZCVRACZDMMC-VHSXEESVSA-N 1 2 180.251 1.153 50 30 ADEALO N#CC[N@@H+]1CCC[C@H]1[C@@H]1CCCO1 306853065 351969246 /nfs/dbraw/zinc/96/92/46/351969246.db2.gz SQAZCVRACZDMMC-UWVGGRQHSA-N 1 2 180.251 1.153 50 30 ADEALO N#CC[N@H+]1CCC[C@H]1[C@@H]1CCCO1 306853065 351969249 /nfs/dbraw/zinc/96/92/49/351969249.db2.gz SQAZCVRACZDMMC-UWVGGRQHSA-N 1 2 180.251 1.153 50 30 ADEALO N#CC[N@@H+]1CCC[C@@H]1[C@@H]1CCCO1 306853068 351969435 /nfs/dbraw/zinc/96/94/35/351969435.db2.gz SQAZCVRACZDMMC-ZJUUUORDSA-N 1 2 180.251 1.153 50 30 ADEALO N#CC[N@H+]1CCC[C@@H]1[C@@H]1CCCO1 306853068 351969439 /nfs/dbraw/zinc/96/94/39/351969439.db2.gz SQAZCVRACZDMMC-ZJUUUORDSA-N 1 2 180.251 1.153 50 30 ADEALO O/N=C/c1ccc2[nH+]ccn2c1 575442355 352205964 /nfs/dbraw/zinc/20/59/64/352205964.db2.gz CCKHIVICLNQTGL-BJMVGYQFSA-N 1 2 161.164 1.142 50 30 ADEALO CCC(CC)/C(N)=[NH+]\O 51690320 375302285 /nfs/dbraw/zinc/30/22/85/375302285.db2.gz VGAOGDJXIDYMQD-UHFFFAOYSA-N 1 2 130.191 1.169 50 30 ADEALO N#CC[N@@H+]1CCC[C@@H]1[C@H]1CCCO1 306853064 375460602 /nfs/dbraw/zinc/46/06/02/375460602.db2.gz SQAZCVRACZDMMC-NXEZZACHSA-N 1 2 180.251 1.153 50 30 ADEALO N#CC[N@H+]1CCC[C@@H]1[C@H]1CCCO1 306853064 375460607 /nfs/dbraw/zinc/46/06/07/375460607.db2.gz SQAZCVRACZDMMC-NXEZZACHSA-N 1 2 180.251 1.153 50 30 ADEALO N/C(=[NH+]\O)C1CCCCC1 15446195 526806142 /nfs/dbraw/zinc/80/61/42/526806142.db2.gz BJIYJPYMLUBLJP-UHFFFAOYSA-N 1 2 142.202 1.313 50 30 in-vitro ADEALO