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[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000083812578 544489384 /nfs/dbraw/zinc/48/93/84/544489384.db2.gz RXEVELHFPIIOQA-HIFRSBDPSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000083812578 544489387 /nfs/dbraw/zinc/48/93/87/544489387.db2.gz RXEVELHFPIIOQA-HIFRSBDPSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[N@H+]1CCCC[C@H]1C(=O)N[C@@H]1CC[NH+](C2CC2)C1 ZINC000083812578 544489389 /nfs/dbraw/zinc/48/93/89/544489389.db2.gz RXEVELHFPIIOQA-HIFRSBDPSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[N@@H+]1CCCC[C@H]1C(=O)N[C@@H]1CC[NH+](C2CC2)C1 ZINC000083812578 544489392 /nfs/dbraw/zinc/48/93/92/544489392.db2.gz RXEVELHFPIIOQA-HIFRSBDPSA-N 2 2 275.396 0.827 50 30 CCEALP C[NH+]=C(NCCOC)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000075612905 349041648 /nfs/dbraw/zinc/04/16/48/349041648.db2.gz WEDDOWVZTYFQIZ-CYBMUJFWSA-N 2 2 284.404 0.005 50 30 CCEALP CNC(NCC[N@@H+]1CCc2sccc2C1)=[NH+]C ZINC000252507336 389264464 /nfs/dbraw/zinc/26/44/64/389264464.db2.gz WHTQEOYPUPLLNH-UHFFFAOYSA-N 2 2 252.387 0.901 50 30 CCEALP CNC(NCC[N@H+]1CCc2sccc2C1)=[NH+]C ZINC000252507336 389264467 /nfs/dbraw/zinc/26/44/67/389264467.db2.gz WHTQEOYPUPLLNH-UHFFFAOYSA-N 2 2 252.387 0.901 50 30 CCEALP CN(C(=[NH2+])NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1)C1CC1 ZINC000195559282 351919320 /nfs/dbraw/zinc/91/93/20/351919320.db2.gz SKYDDXOXOVBVQW-OCCSQVGLSA-N 2 2 296.415 0.133 50 30 CCEALP C[N@@H+]1CCN2CC[NH+](Cc3ccc(C#CCO)cc3)C[C@@H]2C1 ZINC000065464818 388943236 /nfs/dbraw/zinc/94/32/36/388943236.db2.gz RITVIPKADGXOHY-SFHVURJKSA-N 2 2 299.418 0.462 50 30 CCEALP C[N@H+]1CCN2CC[NH+](Cc3ccc(C#CCO)cc3)C[C@@H]2C1 ZINC000065464818 388943237 /nfs/dbraw/zinc/94/32/37/388943237.db2.gz RITVIPKADGXOHY-SFHVURJKSA-N 2 2 299.418 0.462 50 30 CCEALP C[NH+]1CCN2CC[N@H+](Cc3ccc(C#CCO)cc3)C[C@@H]2C1 ZINC000065464818 388943241 /nfs/dbraw/zinc/94/32/41/388943241.db2.gz RITVIPKADGXOHY-SFHVURJKSA-N 2 2 299.418 0.462 50 30 CCEALP C[NH+]1CCN2CC[N@@H+](Cc3ccc(C#CCO)cc3)C[C@@H]2C1 ZINC000065464818 388943245 /nfs/dbraw/zinc/94/32/45/388943245.db2.gz RITVIPKADGXOHY-SFHVURJKSA-N 2 2 299.418 0.462 50 30 CCEALP COCCNC(=[NH2+])NC[C@@H](c1cccs1)[NH+](C)C ZINC000058157795 348622027 /nfs/dbraw/zinc/62/20/27/348622027.db2.gz XMHBMAYERSINMB-JTQLQIEISA-N 2 2 270.402 0.902 50 30 CCEALP C=CCNC(=O)C[NH+]1CCN(c2cc[nH+]cc2C)CC1 ZINC000359438174 266585448 /nfs/dbraw/zinc/58/54/48/266585448.db2.gz LOGGAGCPCMZSLO-UHFFFAOYSA-N 2 2 274.368 0.814 50 30 CCEALP C[NH+](C)C1(CNc2ncc(C#N)c(N)n2)CC[NH+](C)CC1 ZINC000670468542 545236932 /nfs/dbraw/zinc/23/69/32/545236932.db2.gz KYFYQNQUTMVZSS-UHFFFAOYSA-N 2 2 289.387 0.368 50 30 CCEALP C=C[C@H]1CCN(C(=O)C[N@@H+](C)C2CC[NH2+]CC2)C1 ZINC000584884392 359223494 /nfs/dbraw/zinc/22/34/94/359223494.db2.gz CTCMPFNSHHXXSR-LBPRGKRZSA-N 2 2 251.374 0.705 50 30 CCEALP C=C[C@H]1CCN(C(=O)C[N@H+](C)C2CC[NH2+]CC2)C1 ZINC000584884392 359223500 /nfs/dbraw/zinc/22/35/00/359223500.db2.gz CTCMPFNSHHXXSR-LBPRGKRZSA-N 2 2 251.374 0.705 50 30 CCEALP CNC(NC[C@@H](C(C)C)[NH+]1CCN(C)CC1)=[NH+]C ZINC000066245114 348738336 /nfs/dbraw/zinc/73/83/36/348738336.db2.gz NJAYJKWOWGOPCO-LBPRGKRZSA-N 2 2 255.410 0.053 50 30 CCEALP C[N@H+](CC(=O)N1CCC[C@@](C)(C#N)C1)C1CC[NH2+]CC1 ZINC000584888440 359227954 /nfs/dbraw/zinc/22/79/54/359227954.db2.gz KKIKFGIIMAXZLN-HNNXBMFYSA-N 2 2 278.400 0.822 50 30 CCEALP C[N@@H+](CC(=O)N1CCC[C@@](C)(C#N)C1)C1CC[NH2+]CC1 ZINC000584888440 359227957 /nfs/dbraw/zinc/22/79/57/359227957.db2.gz KKIKFGIIMAXZLN-HNNXBMFYSA-N 2 2 278.400 0.822 50 30 CCEALP COCCNC(=[NH2+])NC[C@H](c1cccs1)[NH+](C)C ZINC000058157796 348621775 /nfs/dbraw/zinc/62/17/75/348621775.db2.gz XMHBMAYERSINMB-SNVBAGLBSA-N 2 2 270.402 0.902 50 30 CCEALP CN(C(=[NH2+])NC[C@H]([C@H]1CCOC1)[NH+]1CCOCC1)C1CC1 ZINC000195559289 351919291 /nfs/dbraw/zinc/91/92/91/351919291.db2.gz SKYDDXOXOVBVQW-GXTWGEPZSA-N 2 2 296.415 0.133 50 30 CCEALP C#CC[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000060470602 348644573 /nfs/dbraw/zinc/64/45/73/348644573.db2.gz RXEVELHFPIIOQA-UKRRQHHQSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000060470602 348644576 /nfs/dbraw/zinc/64/45/76/348644576.db2.gz RXEVELHFPIIOQA-UKRRQHHQSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@@H]1CC[NH+](C2CC2)C1 ZINC000060470602 348644577 /nfs/dbraw/zinc/64/45/77/348644577.db2.gz RXEVELHFPIIOQA-UKRRQHHQSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@@H]1CC[NH+](C2CC2)C1 ZINC000060470602 348644581 /nfs/dbraw/zinc/64/45/81/348644581.db2.gz RXEVELHFPIIOQA-UKRRQHHQSA-N 2 2 275.396 0.827 50 30 CCEALP CCNC(NC[C@H](C(C)C)[NH+]1CCOCC1)=[NH+]CC ZINC000161485607 350722477 /nfs/dbraw/zinc/72/24/77/350722477.db2.gz AGRGLTDPKJPECP-CYBMUJFWSA-N 2 2 270.421 0.918 50 30 CCEALP C#CC[NH+]1CCCC[C@H]1C(=O)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000230080452 275382496 /nfs/dbraw/zinc/38/24/96/275382496.db2.gz RXEVELHFPIIOQA-ZFWWWQNUSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[NH+]1CCCC[C@H]1C(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000230080452 275382497 /nfs/dbraw/zinc/38/24/97/275382497.db2.gz RXEVELHFPIIOQA-ZFWWWQNUSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[N@H+]1CCCC[C@H]1C(=O)N[C@H]1CC[NH+](C2CC2)C1 ZINC000230080452 275382498 /nfs/dbraw/zinc/38/24/98/275382498.db2.gz RXEVELHFPIIOQA-ZFWWWQNUSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[N@@H+]1CCCC[C@H]1C(=O)N[C@H]1CC[NH+](C2CC2)C1 ZINC000230080452 275382499 /nfs/dbraw/zinc/38/24/99/275382499.db2.gz RXEVELHFPIIOQA-ZFWWWQNUSA-N 2 2 275.396 0.827 50 30 CCEALP COCCNC(NCCn1cc[nH+]c1)=[NH+]CCCSC ZINC000095405065 649756352 /nfs/dbraw/zinc/75/63/52/649756352.db2.gz WAMISIRTKKPHLF-UHFFFAOYSA-N 2 2 299.444 0.818 50 30 CCEALP C(#CC[NH+]1CCOCC1)CCC[NH+]1CCOCC1 ZINC000025625865 388816514 /nfs/dbraw/zinc/81/65/14/388816514.db2.gz FIALESPCDPVGAZ-UHFFFAOYSA-N 2 2 252.358 0.434 50 30 CCEALP C#CC[NH+]1CCN(C(=O)C[N@H+]2CCC[C@@H]2CCCO)CC1 ZINC000096451997 389061933 /nfs/dbraw/zinc/06/19/33/389061933.db2.gz MRIXAWJKZFYPTC-OAHLLOKOSA-N 2 2 293.411 0.001 50 30 CCEALP C#CC[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@@H]2CCCO)CC1 ZINC000096451997 389061936 /nfs/dbraw/zinc/06/19/36/389061936.db2.gz MRIXAWJKZFYPTC-OAHLLOKOSA-N 2 2 293.411 0.001 50 30 CCEALP C=CC[N@@H+]1CCC[C@@H]1C(=O)N1CCn2c[nH+]cc2C1 ZINC000072148728 388960034 /nfs/dbraw/zinc/96/00/34/388960034.db2.gz SVDHAKYZTYJIQQ-CYBMUJFWSA-N 2 2 260.341 0.876 50 30 CCEALP C=CC[N@H+]1CCC[C@@H]1C(=O)N1CCn2c[nH+]cc2C1 ZINC000072148728 388960037 /nfs/dbraw/zinc/96/00/37/388960037.db2.gz SVDHAKYZTYJIQQ-CYBMUJFWSA-N 2 2 260.341 0.876 50 30 CCEALP CNC(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)=[NH+]C ZINC000195529771 351917716 /nfs/dbraw/zinc/91/77/16/351917716.db2.gz CQRFYXVIPMVEMG-AWEZNQCLSA-N 2 2 276.384 0.682 50 30 CCEALP CNC(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)=[NH+]C ZINC000195529771 351917718 /nfs/dbraw/zinc/91/77/18/351917718.db2.gz CQRFYXVIPMVEMG-AWEZNQCLSA-N 2 2 276.384 0.682 50 30 CCEALP CC[C@H](C)NC(=[NH2+])NCC(C)(C)[NH+]1CCOCC1 ZINC000058245834 348622942 /nfs/dbraw/zinc/62/29/42/348622942.db2.gz AAHWDKCSTNJXKK-NSHDSACASA-N 2 2 256.394 0.800 50 30 CCEALP CCC(CC)[C@@H](CNC(NC)=[NH+]C)[NH+]1CCOCC1 ZINC000225528295 352008412 /nfs/dbraw/zinc/00/84/12/352008412.db2.gz PNSAYNBKYCIEJO-CYBMUJFWSA-N 2 2 270.421 0.918 50 30 CCEALP C=CC[NH+]1CCN(Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072131970 176321904 /nfs/dbraw/zinc/32/19/04/176321904.db2.gz RMYDNTRWTHMPSZ-UHFFFAOYSA-N 2 2 261.373 0.290 50 30 CCEALP CCNC(NC[C@@H](C(C)C)[NH+]1CCOCC1)=[NH+]CC ZINC000161485493 350722085 /nfs/dbraw/zinc/72/20/85/350722085.db2.gz AGRGLTDPKJPECP-ZDUSSCGKSA-N 2 2 270.421 0.918 50 30 CCEALP C[C@@]1(C#N)CCC[N@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000670448190 545235724 /nfs/dbraw/zinc/23/57/24/545235724.db2.gz PVWBGJFINVOSER-ZDUSSCGKSA-N 2 2 250.346 0.044 50 30 CCEALP C[C@@]1(C#N)CCC[N@@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000670448190 545235725 /nfs/dbraw/zinc/23/57/25/545235725.db2.gz PVWBGJFINVOSER-ZDUSSCGKSA-N 2 2 250.346 0.044 50 30 CCEALP C[NH+]1CCN(c2ccccc2/C=[NH+]\NC(N)=S)CC1 ZINC000012369266 348019582 /nfs/dbraw/zinc/01/95/82/348019582.db2.gz IHAMVLUPBYOCKF-GDNBJRDFSA-N 2 2 277.397 0.606 50 30 CCEALP CCC#CC[N@@H+]1CCN(c2[nH+]cnc3[nH]ccc32)C[C@@H](O)C1 ZINC000217903698 351951534 /nfs/dbraw/zinc/95/15/34/351951534.db2.gz YQSFPHHUGURFEF-ZDUSSCGKSA-N 2 2 299.378 0.854 50 30 CCEALP CCC#CC[N@H+]1CCN(c2[nH+]cnc3[nH]ccc32)C[C@@H](O)C1 ZINC000217903698 351951538 /nfs/dbraw/zinc/95/15/38/351951538.db2.gz YQSFPHHUGURFEF-ZDUSSCGKSA-N 2 2 299.378 0.854 50 30 CCEALP CCNC(NC[C@H](CC(C)C)[NH+]1CCOCC1)=[NH+]C ZINC000083754849 544488689 /nfs/dbraw/zinc/48/86/89/544488689.db2.gz OOPXAQIUPDMRAZ-ZDUSSCGKSA-N 2 2 270.421 0.918 50 30 CCEALP C#CC[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000241784847 389201903 /nfs/dbraw/zinc/20/19/03/389201903.db2.gz RXEVELHFPIIOQA-DZGCQCFKSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[NH+]1CCCC[C@@H]1C(=O)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000241784847 389201906 /nfs/dbraw/zinc/20/19/06/389201906.db2.gz RXEVELHFPIIOQA-DZGCQCFKSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[N@H+]1CCCC[C@@H]1C(=O)N[C@H]1CC[NH+](C2CC2)C1 ZINC000241784847 389201909 /nfs/dbraw/zinc/20/19/09/389201909.db2.gz RXEVELHFPIIOQA-DZGCQCFKSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[N@@H+]1CCCC[C@@H]1C(=O)N[C@H]1CC[NH+](C2CC2)C1 ZINC000241784847 389201913 /nfs/dbraw/zinc/20/19/13/389201913.db2.gz RXEVELHFPIIOQA-DZGCQCFKSA-N 2 2 275.396 0.827 50 30 CCEALP C#CC[NH+]1CCN(C(=O)NCC[N@@H+](C(C)C)C2CC2)CC1 ZINC000089896275 275382724 /nfs/dbraw/zinc/38/27/24/275382724.db2.gz WEAMSPSCNYOIAP-UHFFFAOYSA-N 2 2 292.427 0.820 50 30 CCEALP C#CC[NH+]1CCN(C(=O)NCC[N@H+](C(C)C)C2CC2)CC1 ZINC000089896275 275382725 /nfs/dbraw/zinc/38/27/25/275382725.db2.gz WEAMSPSCNYOIAP-UHFFFAOYSA-N 2 2 292.427 0.820 50 30 CCEALP CCNC(NC[C@@H](CC(C)C)[NH+]1CCOCC1)=[NH+]C ZINC000083754848 544489347 /nfs/dbraw/zinc/48/93/47/544489347.db2.gz OOPXAQIUPDMRAZ-CYBMUJFWSA-N 2 2 270.421 0.918 50 30 CCEALP CCC#CC[N@@H+]1CCN(c2[nH+]cnc3[nH]ccc32)C[C@H](O)C1 ZINC000097797518 349648004 /nfs/dbraw/zinc/64/80/04/349648004.db2.gz YQSFPHHUGURFEF-CYBMUJFWSA-N 2 2 299.378 0.854 50 30 CCEALP CCC#CC[N@H+]1CCN(c2[nH+]cnc3[nH]ccc32)C[C@H](O)C1 ZINC000097797518 349648007 /nfs/dbraw/zinc/64/80/07/349648007.db2.gz YQSFPHHUGURFEF-CYBMUJFWSA-N 2 2 299.378 0.854 50 30 CCEALP C=CC[N@@H+]1CCC[C@H]1C(=O)N1CCn2c[nH+]cc2C1 ZINC000072148729 388960081 /nfs/dbraw/zinc/96/00/81/388960081.db2.gz SVDHAKYZTYJIQQ-ZDUSSCGKSA-N 2 2 260.341 0.876 50 30 CCEALP C=CC[N@H+]1CCC[C@H]1C(=O)N1CCn2c[nH+]cc2C1 ZINC000072148729 388960086 /nfs/dbraw/zinc/96/00/86/388960086.db2.gz SVDHAKYZTYJIQQ-ZDUSSCGKSA-N 2 2 260.341 0.876 50 30 CCEALP C#CC[NH+]1CCC(NCC[N@H+]2CCC[C@@H](CO)C2)CC1 ZINC000952959750 841592465 /nfs/dbraw/zinc/59/24/65/841592465.db2.gz YMMLJCGETAMZLQ-OAHLLOKOSA-N 2 2 279.428 0.378 50 30 CCEALP C#CC[NH+]1CCC(NCC[N@@H+]2CCC[C@@H](CO)C2)CC1 ZINC000952959750 841592474 /nfs/dbraw/zinc/59/24/74/841592474.db2.gz YMMLJCGETAMZLQ-OAHLLOKOSA-N 2 2 279.428 0.378 50 30 CCEALP [NH2+]=C(NCCC[NH+]1CCOCC1)NCC[NH+]1CCCCC1 ZINC000225545561 352008235 /nfs/dbraw/zinc/00/82/35/352008235.db2.gz BBVXRPCOVYUBDU-UHFFFAOYSA-N 3 2 297.447 0.099 50 30 CCEALP CN(C(=[NH2+])NC[C@@H]([C@H]1CCOC1)[NH+]1CCOCC1)C1CC1 ZINC000195559286 351919069 /nfs/dbraw/zinc/91/90/69/351919069.db2.gz SKYDDXOXOVBVQW-JSGCOSHPSA-N 2 2 296.415 0.133 50 30 CCEALP C#CC[NH+]1CCC(NCC[N@H+]2CCCC[C@@H]2CO)CC1 ZINC000820365060 821442927 /nfs/dbraw/zinc/44/29/27/821442927.db2.gz HDESNYLDHRSQOA-MRXNPFEDSA-N 2 2 279.428 0.520 50 30 CCEALP C#CC[NH+]1CCC(NCC[N@@H+]2CCCC[C@@H]2CO)CC1 ZINC000820365060 821442929 /nfs/dbraw/zinc/44/29/29/821442929.db2.gz HDESNYLDHRSQOA-MRXNPFEDSA-N 2 2 279.428 0.520 50 30 CCEALP C[NH+](C)CCNc1c(C#N)c2c(c3nncn31)C[N@H+](C)CC2 ZINC000013721884 388787297 /nfs/dbraw/zinc/78/72/97/388787297.db2.gz RZNOIUOSLCULHT-UHFFFAOYSA-N 2 2 299.382 0.562 50 30 CCEALP CC[NH+]1CCN(C2=[NH+]C3(CCCC3)C(C#N)C(=O)N2)CC1 ZINC000006512531 170208416 /nfs/dbraw/zinc/20/84/16/170208416.db2.gz NSZQBBQFNIRWHT-GFCCVEGCSA-N 2 2 289.383 0.562 50 30 CCEALP CN(C(=[NH2+])NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1)C1CC1 ZINC000195559283 351919308 /nfs/dbraw/zinc/91/93/08/351919308.db2.gz SKYDDXOXOVBVQW-TZMCWYRMSA-N 2 2 296.415 0.133 50 30 CCEALP CNC(NC[C@H](C(C)C)[NH+]1CCN(C)CC1)=[NH+]C ZINC000066245113 348737753 /nfs/dbraw/zinc/73/77/53/348737753.db2.gz NJAYJKWOWGOPCO-GFCCVEGCSA-N 2 2 255.410 0.053 50 30 CCEALP CCC(CC)[C@H](CNC(NC)=[NH+]C)[NH+]1CCOCC1 ZINC000225528265 352008003 /nfs/dbraw/zinc/00/80/03/352008003.db2.gz PNSAYNBKYCIEJO-ZDUSSCGKSA-N 2 2 270.421 0.918 50 30 CCEALP C=CC[N@@H+](CC(=O)N1CC[NH+](C)CC1)CC1CC1 ZINC000096490274 527582266 /nfs/dbraw/zinc/58/22/66/527582266.db2.gz KAXVPLGHCNUMNF-UHFFFAOYSA-N 2 2 251.374 0.658 50 30 CCEALP C=CC[N@H+](CC(=O)N1CC[NH+](C)CC1)CC1CC1 ZINC000096490274 527582269 /nfs/dbraw/zinc/58/22/69/527582269.db2.gz KAXVPLGHCNUMNF-UHFFFAOYSA-N 2 2 251.374 0.658 50 30 CCEALP C#CC[NH+]1CCC(NCC[N@H+]2CCCC[C@H]2CO)CC1 ZINC000820365059 821443028 /nfs/dbraw/zinc/44/30/28/821443028.db2.gz HDESNYLDHRSQOA-INIZCTEOSA-N 2 2 279.428 0.520 50 30 CCEALP C#CC[NH+]1CCC(NCC[N@@H+]2CCCC[C@H]2CO)CC1 ZINC000820365059 821443031 /nfs/dbraw/zinc/44/30/31/821443031.db2.gz HDESNYLDHRSQOA-INIZCTEOSA-N 2 2 279.428 0.520 50 30 CCEALP C[N@@H+]1CCN2CC[NH+](Cc3ccc(C#CCO)cc3)C[C@H]2C1 ZINC000106268552 389090843 /nfs/dbraw/zinc/09/08/43/389090843.db2.gz RITVIPKADGXOHY-GOSISDBHSA-N 2 2 299.418 0.462 50 30 CCEALP C[N@H+]1CCN2CC[NH+](Cc3ccc(C#CCO)cc3)C[C@H]2C1 ZINC000106268552 389090846 /nfs/dbraw/zinc/09/08/46/389090846.db2.gz RITVIPKADGXOHY-GOSISDBHSA-N 2 2 299.418 0.462 50 30 CCEALP C[NH+]1CCN2CC[N@H+](Cc3ccc(C#CCO)cc3)C[C@H]2C1 ZINC000106268552 389090847 /nfs/dbraw/zinc/09/08/47/389090847.db2.gz RITVIPKADGXOHY-GOSISDBHSA-N 2 2 299.418 0.462 50 30 CCEALP C[NH+]1CCN2CC[N@@H+](Cc3ccc(C#CCO)cc3)C[C@H]2C1 ZINC000106268552 389090849 /nfs/dbraw/zinc/09/08/49/389090849.db2.gz RITVIPKADGXOHY-GOSISDBHSA-N 2 2 299.418 0.462 50 30 CCEALP C[C@@H]1C[N@@H+](CCNC(=[NH2+])NCC2CCC2)C[C@H](C)O1 ZINC000069922643 348866015 /nfs/dbraw/zinc/86/60/15/348866015.db2.gz RXQQEFRINAVXQR-TXEJJXNPSA-N 2 2 268.405 0.800 50 30 CCEALP C[C@@H]1C[N@H+](CCNC(=[NH2+])NCC2CCC2)C[C@H](C)O1 ZINC000069922643 348866018 /nfs/dbraw/zinc/86/60/18/348866018.db2.gz RXQQEFRINAVXQR-TXEJJXNPSA-N 2 2 268.405 0.800 50 30 CCEALP C[C@@H]1C[NH+](CCNC(=[NH2+])NCC2CCC2)C[C@@H](C)O1 ZINC000069922649 348867088 /nfs/dbraw/zinc/86/70/88/348867088.db2.gz RXQQEFRINAVXQR-VXGBXAGGSA-N 2 2 268.405 0.800 50 30 CCEALP C#CC[NH+]1CCC(NCC[N@H+]2CCC[C@H](CO)C2)CC1 ZINC000952959749 841593367 /nfs/dbraw/zinc/59/33/67/841593367.db2.gz YMMLJCGETAMZLQ-HNNXBMFYSA-N 2 2 279.428 0.378 50 30 CCEALP C#CC[NH+]1CCC(NCC[N@@H+]2CCC[C@H](CO)C2)CC1 ZINC000952959749 841593374 /nfs/dbraw/zinc/59/33/74/841593374.db2.gz YMMLJCGETAMZLQ-HNNXBMFYSA-N 2 2 279.428 0.378 50 30 CCEALP C=CCn1cc2[nH]c(N3CC[NH+](CC)CC3)[nH+]cc-2c1=O ZINC000046087112 411640487 /nfs/dbraw/zinc/64/04/87/411640487.db2.gz JXLWVZGYVLMOAQ-UHFFFAOYSA-N 2 2 287.367 0.760 50 30 CCEALP C=C[C@@H]1CCN(C(=O)C[N@@H+](C)C2CC[NH2+]CC2)C1 ZINC000584884391 359223194 /nfs/dbraw/zinc/22/31/94/359223194.db2.gz CTCMPFNSHHXXSR-GFCCVEGCSA-N 2 2 251.374 0.705 50 30 CCEALP C=C[C@@H]1CCN(C(=O)C[N@H+](C)C2CC[NH2+]CC2)C1 ZINC000584884391 359223204 /nfs/dbraw/zinc/22/32/04/359223204.db2.gz CTCMPFNSHHXXSR-GFCCVEGCSA-N 2 2 251.374 0.705 50 30 CCEALP CNC(NCc1cccc(C[NH+]2CCOCC2)c1)=[NH+]C ZINC000253416473 352535013 /nfs/dbraw/zinc/53/50/13/352535013.db2.gz DIMISSOIRIBAGM-UHFFFAOYSA-N 2 2 276.384 0.814 50 30 CCEALP C[C@H]1C[NH+](CCNC(=[NH2+])NCC2CCC2)C[C@H](C)O1 ZINC000069922646 348866155 /nfs/dbraw/zinc/86/61/55/348866155.db2.gz RXQQEFRINAVXQR-RYUDHWBXSA-N 2 2 268.405 0.800 50 30 CCEALP C#CCNC(=O)NCC1([NH+]2CCCCC2)CC[NH+](C)CC1 ZINC000080599434 349221143 /nfs/dbraw/zinc/22/11/43/349221143.db2.gz QNUINLHQQRUYLI-UHFFFAOYSA-N 2 2 292.427 0.869 50 30 CCEALP C#CC[NH+]1CCN(C(=O)C[N@H+]2CCC[C@H]2CCCO)CC1 ZINC000096451998 389061744 /nfs/dbraw/zinc/06/17/44/389061744.db2.gz MRIXAWJKZFYPTC-HNNXBMFYSA-N 2 2 293.411 0.001 50 30 CCEALP C#CC[NH+]1CCN(C(=O)C[N@@H+]2CCC[C@H]2CCCO)CC1 ZINC000096451998 389061747 /nfs/dbraw/zinc/06/17/47/389061747.db2.gz MRIXAWJKZFYPTC-HNNXBMFYSA-N 2 2 293.411 0.001 50 30 CCEALP CC[C@@H](C)NC(=[NH2+])NCC(C)(C)[NH+]1CCOCC1 ZINC000058245833 348623277 /nfs/dbraw/zinc/62/32/77/348623277.db2.gz AAHWDKCSTNJXKK-LLVKDONJSA-N 2 2 256.394 0.800 50 30 CCEALP C[NH+]=C(NCCOC)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000075612899 349041813 /nfs/dbraw/zinc/04/18/13/349041813.db2.gz WEDDOWVZTYFQIZ-ZDUSSCGKSA-N 2 2 284.404 0.005 50 30 CCEALP [NH2+]=C(NCCc1cn2ccccc2[nH+]1)N1CCOCC1 ZINC000252488761 352516765 /nfs/dbraw/zinc/51/67/65/352516765.db2.gz IYICNRXSRALYAJ-UHFFFAOYSA-N 2 2 273.340 0.524 50 30 CCEALP CC(=[NH+]NC(N)=[NH2+])c1ccc(N2CCOCC2)cc1 ZINC000606347487 390384974 /nfs/dbraw/zinc/38/49/74/390384974.db2.gz GLHSDBZYTVKMRK-UHFFFAOYSA-N 2 2 261.329 0.730 50 30 CCEALP C[N@H+](CC(=O)N1CCC[C@](C)(C#N)C1)C1CC[NH2+]CC1 ZINC000584888441 359227690 /nfs/dbraw/zinc/22/76/90/359227690.db2.gz KKIKFGIIMAXZLN-OAHLLOKOSA-N 2 2 278.400 0.822 50 30 CCEALP C[N@@H+](CC(=O)N1CCC[C@](C)(C#N)C1)C1CC[NH2+]CC1 ZINC000584888441 359227697 /nfs/dbraw/zinc/22/76/97/359227697.db2.gz KKIKFGIIMAXZLN-OAHLLOKOSA-N 2 2 278.400 0.822 50 30 CCEALP COCC[N@H+](C)CCNC(=[NH2+])NC1CCCCC1 ZINC000061399633 388936129 /nfs/dbraw/zinc/93/61/29/388936129.db2.gz RGBYLOGSIVBSBL-UHFFFAOYSA-N 2 2 256.394 0.802 50 30 CCEALP COCC[N@@H+](C)CCNC(=[NH2+])NC1CCCCC1 ZINC000061399633 388936133 /nfs/dbraw/zinc/93/61/33/388936133.db2.gz RGBYLOGSIVBSBL-UHFFFAOYSA-N 2 2 256.394 0.802 50 30 CCEALP CC[NH+]1CCN(C2=[NH+]C3(CCCC3)C(C#N)C(=O)N2)CC1 ZINC000006512533 170208404 /nfs/dbraw/zinc/20/84/04/170208404.db2.gz NSZQBBQFNIRWHT-LBPRGKRZSA-N 2 2 289.383 0.562 50 30 CCEALP C[C@]1(C#N)CCC[N@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000670448189 545235465 /nfs/dbraw/zinc/23/54/65/545235465.db2.gz PVWBGJFINVOSER-CYBMUJFWSA-N 2 2 250.346 0.044 50 30 CCEALP C[C@]1(C#N)CCC[N@@H+](CC(=O)N2CC[NH2+]CC2)C1 ZINC000670448189 545235466 /nfs/dbraw/zinc/23/54/66/545235466.db2.gz PVWBGJFINVOSER-CYBMUJFWSA-N 2 2 250.346 0.044 50 30 CCEALP CNC(NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1)=[NH+]C ZINC000195529770 351917741 /nfs/dbraw/zinc/91/77/41/351917741.db2.gz CQRFYXVIPMVEMG-CQSZACIVSA-N 2 2 276.384 0.682 50 30 CCEALP CNC(NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1)=[NH+]C ZINC000195529770 351917744 /nfs/dbraw/zinc/91/77/44/351917744.db2.gz CQRFYXVIPMVEMG-CQSZACIVSA-N 2 2 276.384 0.682 50 30 CCEALP NC(=O)CO[NH+]=C(N)c1cccc(C[NH+]2CCCCC2)c1 ZINC000060113046 388936598 /nfs/dbraw/zinc/93/65/98/388936598.db2.gz SXPDCJDPLCUAHK-UHFFFAOYSA-N 2 2 290.367 0.795 50 30 CCEALP