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[NH2+][C@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734452 257227452 /nfs/dbraw/zinc/22/74/52/257227452.db2.gz RYFGUVWLAMASDO-INIZCTEOSA-N 1 1 300.789 3.795 40 30 DHEBMO CC(C)c1ccc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000012382961 563368109 /nfs/dbraw/zinc/36/81/09/563368109.db2.gz CZDOZBKVEURNLN-JWGURIENSA-N 1 1 321.468 3.962 40 30 DHEBMO C/C(=N\N1CC[NH+](Cc2ccc(C)cc2)CC1)c1cccs1 ZINC000019594626 182132769 /nfs/dbraw/zinc/13/27/69/182132769.db2.gz UNWFUVIVVBSTOX-KNTRCKAVSA-N 1 1 313.470 3.598 40 30 DHEBMO O=C1C[C@H](c2ccccc2F)CC2=[NH+][C@@H]3CCCC[C@H]3NC=C12 ZINC000250186421 257214121 /nfs/dbraw/zinc/21/41/21/257214121.db2.gz GOKJMAAKPXOLQQ-CSMYWGQOSA-N 1 1 312.388 3.512 40 30 DHEBMO O=C1C[C@H](c2ccc(F)cc2)CC2=[NH+][C@@H]3CCCC[C@H]3NC=C12 ZINC000250258297 257214274 /nfs/dbraw/zinc/21/42/74/257214274.db2.gz RZOWRGHYBQRJHU-KBRIMQKVSA-N 1 1 312.388 3.512 40 30 DHEBMO N#Cc1ccc2[nH]c([C@H]3CC[N@@H+](CC4CCCCC4)C3)nc2c1 ZINC000035446836 563867405 /nfs/dbraw/zinc/86/74/05/563867405.db2.gz QFRZIRPLEIOTKU-INIZCTEOSA-N 1 1 308.429 3.804 40 30 biogenic,in-vitro DHEBMO N#Cc1ccc2nc([C@H]3CC[N@H+](CC4CCCCC4)C3)[nH]c2c1 ZINC000035446836 563867407 /nfs/dbraw/zinc/86/74/07/563867407.db2.gz QFRZIRPLEIOTKU-INIZCTEOSA-N 1 1 308.429 3.804 40 30 biogenic,in-vitro DHEBMO N#Cc1ccc2nc([C@H]3CC[N@@H+](CC4CCCCC4)C3)[nH]c2c1 ZINC000035446836 563867408 /nfs/dbraw/zinc/86/74/08/563867408.db2.gz QFRZIRPLEIOTKU-INIZCTEOSA-N 1 1 308.429 3.804 40 30 biogenic,in-vitro DHEBMO CCN(CC)c1ccc(C=[NH+]Nc2ccc(F)cc2)c(O)c1 ZINC000004869450 181166296 /nfs/dbraw/zinc/16/62/96/181166296.db2.gz ILSDMALTWJPPLU-XDHOZWIPSA-N 1 1 301.365 3.824 40 30 DHEBMO CCCCC[C@H](C[NH+]1CCOCC1)C(=O)/C=C\c1ccccc1 ZINC000031959598 563441418 /nfs/dbraw/zinc/44/14/18/563441418.db2.gz YRKNJCLXXVOOBT-YAINUAMHSA-N 1 1 315.457 3.798 40 30 DHEBMO CN(C)c1ccc(C=[NH+]Nc2ccccc2)cc1Br ZINC000059426225 563771601 /nfs/dbraw/zinc/77/16/01/563771601.db2.gz NKSPJZNECNBGOH-GZTJUZNOSA-N 1 1 318.218 3.961 40 30 DHEBMO O=C1C[C@H](c2ccc(F)cc2)CC2=[NH+][C@@H]3CCCC[C@@H]3NC=C12 ZINC000059349318 563771639 /nfs/dbraw/zinc/77/16/39/563771639.db2.gz RZOWRGHYBQRJHU-XOKHGSTOSA-N 1 1 312.388 3.512 40 30 DHEBMO O=C1C[C@H](c2ccccc2F)CC2=[NH+][C@@H]3CCCC[C@@H]3NC=C12 ZINC000059349351 256539585 /nfs/dbraw/zinc/53/95/85/256539585.db2.gz GOKJMAAKPXOLQQ-OAUYIBNBSA-N 1 1 312.388 3.512 40 30 DHEBMO C=CC[N@@H+]1CCCC12CCN(C(=O)c1cccc(Cl)c1)CC2 ZINC000096159382 563822445 /nfs/dbraw/zinc/82/24/45/563822445.db2.gz DETYJXSLKHMXEB-UHFFFAOYSA-N 1 1 318.848 3.597 40 30 DHEBMO C(=C/c1ccccc1)\C=N/N1CC[NH+](Cc2ccccc2)CC1 ZINC000019771459 182145341 /nfs/dbraw/zinc/14/53/41/182145341.db2.gz IUYKBDHNKXPWCD-ZTJAMKNHSA-N 1 1 305.425 3.503 40 30 DHEBMO CCCCC[C@@H](C[NH+]1CCOCC1)C(=O)/C=C\c1ccccc1 ZINC000031959591 563441038 /nfs/dbraw/zinc/44/10/38/563441038.db2.gz YRKNJCLXXVOOBT-JZHDPFOFSA-N 1 1 315.457 3.798 40 30 DHEBMO C=CCN1C(=O)CCC[C@]12CCC[N@H+](Cc1ccc(C)s1)C2 ZINC000096050005 563822213 /nfs/dbraw/zinc/82/22/13/563822213.db2.gz CTCPGFUMYYGCHC-GOSISDBHSA-N 1 1 318.486 3.590 40 30 DHEBMO COc1cc(C=NNc2cc(C)[nH+]c3ccccc23)ccc1O ZINC000041127738 183169953 /nfs/dbraw/zinc/16/99/53/183169953.db2.gz VGBJLSBWVSFJDB-YBFXNURJSA-N 1 1 307.353 3.703 40 30 DHEBMO C/C(C=NN1CC[NH+](Cc2ccccc2)CC1)=C\c1ccccc1 ZINC000238899701 333531248 /nfs/dbraw/zinc/53/12/48/333531248.db2.gz HBIXGQWYCSADMV-UHFFFAOYSA-N 1 1 319.452 3.894 40 30 DHEBMO Cc1ccc(C[N@H+]2CC[C@H](c3nc4cc(C#N)ccc4[nH]3)C2)cc1 ZINC000035446864 563867150 /nfs/dbraw/zinc/86/71/50/563867150.db2.gz ZEFNHPNTSGBRON-KRWDZBQOSA-N 1 1 316.408 3.733 40 30 biogenic,in-vitro DHEBMO Cc1ccc(C[N@@H+]2CC[C@H](c3nc4ccc(C#N)cc4[nH]3)C2)cc1 ZINC000035446864 563867151 /nfs/dbraw/zinc/86/71/51/563867151.db2.gz ZEFNHPNTSGBRON-KRWDZBQOSA-N 1 1 316.408 3.733 40 30 biogenic,in-vitro DHEBMO Cc1ccc(C[N@H+]2CC[C@H](c3nc4ccc(C#N)cc4[nH]3)C2)cc1 ZINC000035446864 563867155 /nfs/dbraw/zinc/86/71/55/563867155.db2.gz ZEFNHPNTSGBRON-KRWDZBQOSA-N 1 1 316.408 3.733 40 30 biogenic,in-vitro DHEBMO N#Cc1ccc2[nH]c([C@H]3CC[N@H+](Cc4ccc(F)cc4)C3)nc2c1 ZINC000035446849 563867454 /nfs/dbraw/zinc/86/74/54/563867454.db2.gz RIXVBWHOVONMKO-HNNXBMFYSA-N 1 1 320.371 3.563 40 30 biogenic,in-vitro DHEBMO N#Cc1ccc2nc([C@H]3CC[N@@H+](Cc4ccc(F)cc4)C3)[nH]c2c1 ZINC000035446849 563867456 /nfs/dbraw/zinc/86/74/56/563867456.db2.gz RIXVBWHOVONMKO-HNNXBMFYSA-N 1 1 320.371 3.563 40 30 biogenic,in-vitro DHEBMO N#Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(F)cc4)C3)[nH]c2c1 ZINC000035446849 563867457 /nfs/dbraw/zinc/86/74/57/563867457.db2.gz RIXVBWHOVONMKO-HNNXBMFYSA-N 1 1 320.371 3.563 40 30 biogenic,in-vitro DHEBMO Cc1cc(NN=Cc2ccc3c(c2)OCO3)c2ccccc2[nH+]1 ZINC000041127736 183169707 /nfs/dbraw/zinc/16/97/07/183169707.db2.gz VCCQGRNAHPREDN-VXLYETTFSA-N 1 1 305.337 3.718 40 30 DHEBMO N#CC(CCC[NH+]1CCOCC1)(c1ccccc1)c1ccccc1 ZINC000031912213 563441426 /nfs/dbraw/zinc/44/14/26/563441426.db2.gz WIOUEWADHZCWCL-UHFFFAOYSA-N 1 1 320.436 3.609 40 30 DHEBMO C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1 ZINC000031614138 563645020 /nfs/dbraw/zinc/64/50/20/563645020.db2.gz AVTGNCPHDBVRPD-SFHVURJKSA-N 1 1 320.436 3.607 40 30 DHEBMO C=CCOCc1cncc2c1CC[N@@H+](Cc1ccc(C)s1)C2 ZINC000096059280 563822318 /nfs/dbraw/zinc/82/23/18/563822318.db2.gz KEVDVOXQJIKSFT-UHFFFAOYSA-N 1 1 314.454 3.712 40 30 DHEBMO C=CCOCc1cncc2c1CC[N@H+](Cc1ccc(C)s1)C2 ZINC000096059280 563822321 /nfs/dbraw/zinc/82/23/21/563822321.db2.gz KEVDVOXQJIKSFT-UHFFFAOYSA-N 1 1 314.454 3.712 40 30 DHEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)Nc1ccc(C)cc1)C2 ZINC000096214777 563822854 /nfs/dbraw/zinc/82/28/54/563822854.db2.gz CRACISFAXIWSDN-IBGZPJMESA-N 1 1 313.445 3.643 40 30 DHEBMO C[N@H+]1CCc2[nH]c(=S)c(C#N)c(/C=C/c3ccccc3)c2C1 ZINC000003169848 563942549 /nfs/dbraw/zinc/94/25/49/563942549.db2.gz SEPBYKHGWVPKIA-BQYQJAHWSA-N 1 1 307.422 3.774 40 30 DHEBMO C=CCn1cc(C[N@H+](C)Cc2cccc3ncccc23)c(C)n1 ZINC000057811530 519275612 /nfs/dbraw/zinc/27/56/12/519275612.db2.gz DXJPPPAVEHEOTD-UHFFFAOYSA-N 1 1 306.413 3.558 40 30 DHEBMO CCCCC[C@@H](C[NH+]1CCOCC1)C(=O)/C=C/c1ccccc1 ZINC000017124513 182076145 /nfs/dbraw/zinc/07/61/45/182076145.db2.gz YRKNJCLXXVOOBT-CVTTXWKISA-N 1 1 315.457 3.798 40 30 DHEBMO O=C(C[n+]1cccc2cccc(O)c21)c1ccc2ccccc2c1 ZINC000001667312 563290073 /nfs/dbraw/zinc/29/00/73/563290073.db2.gz HKOKMIBQLKLLST-UHFFFAOYSA-O 1 1 314.364 3.869 40 30 DHEBMO CCCCCCCCCCCC[N@@H+](C[C@@H](C)O)C[C@H](C)O ZINC000100049162 563545568 /nfs/dbraw/zinc/54/55/68/563545568.db2.gz BZJZJFAPSOEUFE-HDICACEKSA-N 1 1 301.515 3.971 40 30 DHEBMO C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)[NH+]1CCOCC1 ZINC000031614142 563645004 /nfs/dbraw/zinc/64/50/04/563645004.db2.gz AVTGNCPHDBVRPD-GOSISDBHSA-N 1 1 320.436 3.607 40 30 DHEBMO C=CCN1C(=O)CC[C@]12CCC[N@H+](Cc1ccsc1)[C@H]2CC ZINC000096052454 563822076 /nfs/dbraw/zinc/82/20/76/563822076.db2.gz OPAUOSCHSHFSPB-WMZOPIPTSA-N 1 1 318.486 3.670 40 30 DHEBMO CC(C)(C)OC(=O)N1CCC[C@@H](C/[NH+]=C/c2ccccc2)C1 ZINC000098213389 563544563 /nfs/dbraw/zinc/54/45/63/563544563.db2.gz GKEFLGAWUZYHKZ-QUYZQLMHSA-N 1 1 302.418 3.753 40 30 DHEBMO CC(C)(C)OC(=O)N1CCC[C@H](C/[NH+]=C/c2ccccc2)C1 ZINC000098213388 563544626 /nfs/dbraw/zinc/54/46/26/563544626.db2.gz GKEFLGAWUZYHKZ-PUMYGXPMSA-N 1 1 302.418 3.753 40 30 DHEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccc(CC)cc1)C2 ZINC000096214705 563823164 /nfs/dbraw/zinc/82/31/64/563823164.db2.gz XJFQWHXRYLQZDQ-HXUWFJFHSA-N 1 1 312.457 3.506 40 30 DHEBMO Cc1cccc(/C=N\N2CC[NH+](Cc3ccc(C)cc3C)CC2)c1 ZINC000028351344 563920887 /nfs/dbraw/zinc/92/08/87/563920887.db2.gz GMNGPZOFHMDVDL-JCMHNJIXSA-N 1 1 321.468 3.764 40 30 DHEBMO C=C(C)Cn1nc(C)c(C[N@@H+](C)CCOc2ccccc2)c1C ZINC000012188747 563838133 /nfs/dbraw/zinc/83/81/33/563838133.db2.gz FMZHLNUEAPSBMR-UHFFFAOYSA-N 1 1 313.445 3.587 40 30 DHEBMO C[N@H+]1CCc2nc(Cl)c(C#N)c(-c3ccc(Cl)cc3)c2C1 ZINC000096511128 563486404 /nfs/dbraw/zinc/48/64/04/563486404.db2.gz DCPHBRINCXXFPA-UHFFFAOYSA-N 1 1 318.207 3.915 40 30 DHEBMO Cc1ccc2[nH]c([C@H]3CC[N@@H+](Cc4ccc(C#N)cc4)C3)nc2c1 ZINC000035446546 563867360 /nfs/dbraw/zinc/86/73/60/563867360.db2.gz BGFNTXOTIAYXPU-KRWDZBQOSA-N 1 1 316.408 3.733 40 30 biogenic,in-vitro DHEBMO Cc1ccc2nc([C@H]3CC[N@H+](Cc4ccc(C#N)cc4)C3)[nH]c2c1 ZINC000035446546 563867362 /nfs/dbraw/zinc/86/73/62/563867362.db2.gz BGFNTXOTIAYXPU-KRWDZBQOSA-N 1 1 316.408 3.733 40 30 biogenic,in-vitro DHEBMO Cc1ccc2nc([C@H]3CC[N@@H+](Cc4ccc(C#N)cc4)C3)[nH]c2c1 ZINC000035446546 563867364 /nfs/dbraw/zinc/86/73/64/563867364.db2.gz BGFNTXOTIAYXPU-KRWDZBQOSA-N 1 1 316.408 3.733 40 30 biogenic,in-vitro DHEBMO C=CCN1C(=O)CC[C@]12CCC[N@H+](Cc1cccs1)[C@H]2CC ZINC000096052453 563822338 /nfs/dbraw/zinc/82/23/38/563822338.db2.gz FEHMNUDFDOXYCZ-WMZOPIPTSA-N 1 1 318.486 3.670 40 30 DHEBMO Cc1ccc(C[NH+]2CCN(/N=C\c3cccs3)CC2)c(C)c1 ZINC000019849404 182157325 /nfs/dbraw/zinc/15/73/25/182157325.db2.gz MLYWIJXPASTKBO-UYRXBGFRSA-N 1 1 313.470 3.517 40 30 DHEBMO COc1ccc(C=NNc2cc(C)[nH+]c3ccccc23)cc1O ZINC000041127739 183169907 /nfs/dbraw/zinc/16/99/07/183169907.db2.gz CQTHVCSEJPXBSN-YBFXNURJSA-N 1 1 307.353 3.703 40 30 DHEBMO CCN(CC)CC[N@@H+](C)CC(C)(C)C(=O)/C=C/c1ccccc1 ZINC000019365149 520641645 /nfs/dbraw/zinc/64/16/45/520641645.db2.gz GTOPBSPPQBJUJM-BUHFOSPRSA-N 1 1 316.489 3.569 40 30 DHEBMO CC[NH+](CC)CCN(C)CC(C)(C)C(=O)/C=C/c1ccccc1 ZINC000019365149 520641649 /nfs/dbraw/zinc/64/16/49/520641649.db2.gz GTOPBSPPQBJUJM-BUHFOSPRSA-N 1 1 316.489 3.569 40 30 DHEBMO S=C(N/[NH+]=C\c1ccc(N2CCCC2)cc1)Nc1ccccc1 ZINC000033328170 563769528 /nfs/dbraw/zinc/76/95/28/563769528.db2.gz DOKZZBWHMBPWGW-RGEXLXHISA-N 1 1 324.453 3.607 40 30 DHEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccc(CC)cc1)C2 ZINC000096214703 563823084 /nfs/dbraw/zinc/82/30/84/563823084.db2.gz XJFQWHXRYLQZDQ-FQEVSTJZSA-N 1 1 312.457 3.506 40 30 DHEBMO C=CC[NH2+][C@@H](C(=O)Nc1ccc(Cl)cc1)c1ccccc1 ZINC000408734454 257227468 /nfs/dbraw/zinc/22/74/68/257227468.db2.gz RYFGUVWLAMASDO-MRXNPFEDSA-N 1 1 300.789 3.795 40 30 DHEBMO N#Cc1cccc(C[N@@H+]2CC[C@H](c3nc4cc(F)ccc4[nH]3)C2)c1 ZINC000035446593 563867373 /nfs/dbraw/zinc/86/73/73/563867373.db2.gz TTYBJCJQELWRJO-HNNXBMFYSA-N 1 1 320.371 3.563 40 30 biogenic,in-vitro DHEBMO N#Cc1cccc(C[N@H+]2CC[C@H](c3nc4ccc(F)cc4[nH]3)C2)c1 ZINC000035446593 563867374 /nfs/dbraw/zinc/86/73/74/563867374.db2.gz TTYBJCJQELWRJO-HNNXBMFYSA-N 1 1 320.371 3.563 40 30 biogenic,in-vitro DHEBMO N#Cc1cccc(C[N@@H+]2CC[C@H](c3nc4ccc(F)cc4[nH]3)C2)c1 ZINC000035446593 563867376 /nfs/dbraw/zinc/86/73/76/563867376.db2.gz TTYBJCJQELWRJO-HNNXBMFYSA-N 1 1 320.371 3.563 40 30 biogenic,in-vitro DHEBMO N#Cc1cccc(C[N@H+]2CC[C@H](c3nc4ccccc4o3)C2)c1 ZINC000049168856 560084814 /nfs/dbraw/zinc/08/48/14/560084814.db2.gz AKLOQEFNNYMAQO-INIZCTEOSA-N 1 1 303.365 3.689 40 30 biogenic,in-vitro DHEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccc(Cl)cc1)C2 ZINC000096214729 563822977 /nfs/dbraw/zinc/82/29/77/563822977.db2.gz XRLVNODSLKZKAY-GOSISDBHSA-N 1 1 318.848 3.597 40 30 DHEBMO C=CC[NH2+][C@@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000004974185 181182209 /nfs/dbraw/zinc/18/22/09/181182209.db2.gz ADMQJXLNCJBNLJ-MRXNPFEDSA-N 1 1 300.789 3.795 40 30 DHEBMO O=C1C[C@H](c2ccc(F)cc2)CC2=[NH+][C@H]3CCCC[C@@H]3NC=C12 ZINC000017032475 182070199 /nfs/dbraw/zinc/07/01/99/182070199.db2.gz RZOWRGHYBQRJHU-COXVUDFISA-N 1 1 312.388 3.512 40 30 DHEBMO CC(=C\c1ccccc1)/C=N\N1CC[NH+](Cc2ccccc2)CC1 ZINC000019771537 519350675 /nfs/dbraw/zinc/35/06/75/519350675.db2.gz HBIXGQWYCSADMV-IFOOIOCMSA-N 1 1 319.452 3.894 40 30 DHEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)c1ccc(C)c(C)c1)C2 ZINC000096214708 563823137 /nfs/dbraw/zinc/82/31/37/563823137.db2.gz OIWJBKWUQAACGH-HXUWFJFHSA-N 1 1 312.457 3.560 40 30 DHEBMO C=CC[C@H]1C[N@H+](Cc2ccccc2)CCN1C(=O)OC(C)(C)C ZINC000196326408 563914191 /nfs/dbraw/zinc/91/41/91/563914191.db2.gz ZPBGCZYZPUNGOB-KRWDZBQOSA-N 1 1 316.445 3.684 40 30 DHEBMO N=C(Nc1cccc(Cl)c1)C(=[NH2+])Nc1cccc(Cl)c1 ZINC000255189624 568417095 /nfs/dbraw/zinc/41/70/95/568417095.db2.gz RDTDAGFHOBCQEA-UHFFFAOYSA-N 1 1 307.184 3.671 40 30 DHEBMO C=CCN1C(=O)CCC[C@@]12CCC[N@H+](Cc1ccc(C)s1)C2 ZINC000096050006 563822359 /nfs/dbraw/zinc/82/23/59/563822359.db2.gz CTCPGFUMYYGCHC-SFHVURJKSA-N 1 1 318.486 3.590 40 30 DHEBMO C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)Nc1ccc(C)cc1)C2 ZINC000096214779 563822768 /nfs/dbraw/zinc/82/27/68/563822768.db2.gz CRACISFAXIWSDN-LJQANCHMSA-N 1 1 313.445 3.643 40 30 DHEBMO C=CC[C@@H]1C[N@H+](Cc2ccccc2)CCN1C(=O)OC(C)(C)C ZINC000196326416 563914228 /nfs/dbraw/zinc/91/42/28/563914228.db2.gz ZPBGCZYZPUNGOB-QGZVFWFLSA-N 1 1 316.445 3.684 40 30 DHEBMO C[N@H+]1CCc2nc(Cl)c(C#N)c(-c3cccc(Cl)c3)c2C1 ZINC000096511134 563486395 /nfs/dbraw/zinc/48/63/95/563486395.db2.gz NWNWHHRCIVPTLX-UHFFFAOYSA-N 1 1 318.207 3.915 40 30 DHEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccc(Cl)cc1)C2 ZINC000096214730 563822822 /nfs/dbraw/zinc/82/28/22/563822822.db2.gz XRLVNODSLKZKAY-SFHVURJKSA-N 1 1 318.848 3.597 40 30 DHEBMO C=CCC1(CC=C)CC[N@@H+]1Cc1c[nH]nc1-c1ccc(O)cc1 ZINC000012147174 563838193 /nfs/dbraw/zinc/83/81/93/563838193.db2.gz DYVNHSDQZQFZDZ-UHFFFAOYSA-N 1 1 309.413 3.879 40 30 DHEBMO Cc1ccc2oc([C@H]3CC[N@@H+](Cc4ccc(C#N)cc4)C3)nc2c1 ZINC000035446474 563867346 /nfs/dbraw/zinc/86/73/46/563867346.db2.gz MBOIRCMPBBZEBM-KRWDZBQOSA-N 1 1 317.392 3.997 40 30 biogenic,in-vitro DHEBMO Cc1cccc(/C=N/N2CC[NH+](Cc3ccc(C)cc3C)CC2)c1 ZINC000019800704 182151742 /nfs/dbraw/zinc/15/17/42/182151742.db2.gz GMNGPZOFHMDVDL-PXLXIMEGSA-N 1 1 321.468 3.764 40 30 DHEBMO CCN(CC)CC[N@@H+](C)CC(C)(C)C(=O)/C=C\c1ccccc1 ZINC000023478112 520642373 /nfs/dbraw/zinc/64/23/73/520642373.db2.gz GTOPBSPPQBJUJM-YPKPFQOOSA-N 1 1 316.489 3.569 40 30 DHEBMO CC[NH+](CC)CCN(C)CC(C)(C)C(=O)/C=C\c1ccccc1 ZINC000023478112 520642383 /nfs/dbraw/zinc/64/23/83/520642383.db2.gz GTOPBSPPQBJUJM-YPKPFQOOSA-N 1 1 316.489 3.569 40 30 DHEBMO C=CC[N@@H+]1CCC[C@]12CCCN(C(=O)c1ccc(C)c(C)c1)C2 ZINC000096214706 563822919 /nfs/dbraw/zinc/82/29/19/563822919.db2.gz OIWJBKWUQAACGH-FQEVSTJZSA-N 1 1 312.457 3.560 40 30 DHEBMO CC(C)NC(=[NH2+])NC(=N)Nc1ccc2ccc3ccccc3c2c1 ZINC000005834535 181287463 /nfs/dbraw/zinc/28/74/63/181287463.db2.gz OGIAQXVORFWVSI-UHFFFAOYSA-N 1 1 319.412 3.652 40 30 DHEBMO O=C1C[C@H](c2ccccc2F)CC2=[NH+][C@H]3CCCC[C@H]3NC=C12 ZINC000250186423 257214175 /nfs/dbraw/zinc/21/41/75/257214175.db2.gz GOKJMAAKPXOLQQ-JLZZUVOBSA-N 1 1 312.388 3.512 40 30 DHEBMO Cc1ccc(N[NH+]=Cc2ccc(N3CCOCC3)cc2)cc1C ZINC000004587475 181127473 /nfs/dbraw/zinc/12/74/73/181127473.db2.gz TWPHXWSLLFGVKN-XSFVSMFZSA-N 1 1 309.413 3.586 40 30 DHEBMO C(/C=C/c1ccccc1)=NN1CC[NH+](Cc2ccccc2)CC1 ZINC000238900486 1025520589 /nfs/dbraw/zinc/52/05/89/1025520589.db2.gz IUYKBDHNKXPWCD-UHFFFAOYSA-N 1 1 305.425 3.503 40 30 DHEBMO CCCCC[C@H](C[NH+]1CCOCC1)C(=O)/C=C/c1ccccc1 ZINC000017124517 182076691 /nfs/dbraw/zinc/07/66/91/182076691.db2.gz YRKNJCLXXVOOBT-TZZQJPOUSA-N 1 1 315.457 3.798 40 30 DHEBMO COc1cccc(C=NNc2cc(C)[nH+]c3ccccc23)c1O ZINC000041127750 183169699 /nfs/dbraw/zinc/16/96/99/183169699.db2.gz QGTUULZCKNVAHI-YBFXNURJSA-N 1 1 307.353 3.703 40 30 DHEBMO N#Cc1ccccc1CO/[NH+]=C/c1ccc(N2CCCC2)c(F)c1 ZINC000408594198 257229066 /nfs/dbraw/zinc/22/90/66/257229066.db2.gz GYCCLFCCQGQMSR-LPYMAVHISA-N 1 1 323.371 3.848 40 30 DHEBMO O=C1C[C@H](c2ccccc2F)CC2=[NH+][C@H]3CCCC[C@@H]3NC=C12 ZINC000017032467 182070010 /nfs/dbraw/zinc/07/00/10/182070010.db2.gz GOKJMAAKPXOLQQ-DQYPLSBCSA-N 1 1 312.388 3.512 40 30 DHEBMO CCN(CC)c1ccc([N+](=O)[O-])cc1C=[NH+]Nc1ccccc1 ZINC000409000834 257224946 /nfs/dbraw/zinc/22/49/46/257224946.db2.gz NFWONBPTDFUZAD-QGOAFFKASA-N 1 1 312.373 3.887 40 30 DHEBMO C=CC[NH2+][C@H](C(=O)Nc1ccccc1)c1ccc(Cl)cc1 ZINC000004974184 181182303 /nfs/dbraw/zinc/18/23/03/181182303.db2.gz ADMQJXLNCJBNLJ-INIZCTEOSA-N 1 1 300.789 3.795 40 30 DHEBMO O=[N+]([O-])c1ccc(N2CCCC2)c(C=[NH+]Nc2ccccc2)c1 ZINC000409007548 257224596 /nfs/dbraw/zinc/22/45/96/257224596.db2.gz PAOYVVJZXYNIGE-QGOAFFKASA-N 1 1 310.357 3.641 40 30 DHEBMO C=CCN1C(=O)CC[C@]12CCC[N@H+](Cc1ccc(C)o1)[C@H]2CC ZINC000096052455 563822120 /nfs/dbraw/zinc/82/21/20/563822120.db2.gz BTUJPDBTTIFKRH-HKUYNNGSSA-N 1 1 316.445 3.510 40 30 DHEBMO