smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1ccc(OCC[NH+]2CCC([N@H+]3CCC[C@H]3C(N)=O)CC2)cc1 ZINC000104069363 138299623 /nfs/dbraw/zinc/29/96/23/138299623.db2.gz XYDBCFWQYCFLEQ-SFHVURJKSA-N 2 2 342.443 1.351 50 30 EDEALP C[NH+](C)[C@@H](CNC(=[NH2+])N1CCOCC1)c1cccc(C(F)(F)F)c1 ZINC000183891408 442972958 /nfs/dbraw/zinc/97/29/58/442972958.db2.gz AZBKVIJVFZZOAU-AWEZNQCLSA-N 2 2 344.381 1.955 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@H]2CC[NH+](C)[C@H](C)C2)CC1 ZINC000091589276 441714260 /nfs/dbraw/zinc/71/42/60/441714260.db2.gz MOWNVHRLPOTDLH-SQNIBIBYSA-N 2 2 349.523 1.093 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+](C)[C@H]2CC[NH+](C)[C@H](C)C2)CC1 ZINC000091589276 441714263 /nfs/dbraw/zinc/71/42/63/441714263.db2.gz MOWNVHRLPOTDLH-SQNIBIBYSA-N 2 2 349.523 1.093 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+](C)[C@H]2CC[N@H+](C)[C@H](C)C2)CC1 ZINC000091589276 441714271 /nfs/dbraw/zinc/71/42/71/441714271.db2.gz MOWNVHRLPOTDLH-SQNIBIBYSA-N 2 2 349.523 1.093 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+](C)[C@H]2CC[N@@H+](C)[C@H](C)C2)CC1 ZINC000091589276 441714276 /nfs/dbraw/zinc/71/42/76/441714276.db2.gz MOWNVHRLPOTDLH-SQNIBIBYSA-N 2 2 349.523 1.093 50 30 EDEALP N#CC1(NC(=O)C[N@@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)CCCC1 ZINC000097200565 201381839 /nfs/dbraw/zinc/38/18/39/201381839.db2.gz JSMIOTXCTJHAAV-HNNXBMFYSA-N 2 2 327.432 1.768 50 30 EDEALP N#CC1(NC(=O)C[N@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)CCCC1 ZINC000097200565 201381841 /nfs/dbraw/zinc/38/18/41/201381841.db2.gz JSMIOTXCTJHAAV-HNNXBMFYSA-N 2 2 327.432 1.768 50 30 EDEALP C[NH+](C)CCCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000013814361 441167454 /nfs/dbraw/zinc/16/74/54/441167454.db2.gz WVCJBDDDZSATGV-UHFFFAOYSA-N 2 2 342.491 1.905 50 30 EDEALP C[NH+](C)CCCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000013814361 441167455 /nfs/dbraw/zinc/16/74/55/441167455.db2.gz WVCJBDDDZSATGV-UHFFFAOYSA-N 2 2 342.491 1.905 50 30 EDEALP CNc1cc[nH+]c(N2CC[NH+](Cc3ccc(C#CCO)cc3)CC2)n1 ZINC000065466112 441440501 /nfs/dbraw/zinc/44/05/01/441440501.db2.gz XKVMDEXDQHSYQC-UHFFFAOYSA-N 2 2 337.427 1.184 50 30 EDEALP C#CC[NH+]1CCC(C(=O)N2CC[NH+]([C@@H](C)c3cccnc3)CC2)CC1 ZINC000071908167 441193321 /nfs/dbraw/zinc/19/33/21/441193321.db2.gz AVXGRRYELVRQOB-KRWDZBQOSA-N 2 2 340.471 1.632 50 30 EDEALP N#Cc1cccc(C[N@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(CO)CC3)C2)c1 ZINC000095366595 441914226 /nfs/dbraw/zinc/91/42/26/441914226.db2.gz ZZVQLHIDOCVXRL-WOJBJXKFSA-N 2 2 343.471 1.303 50 30 EDEALP N#Cc1cccc(C[N@@H+]2C[C@H](CO)[C@H](C[NH+]3CCC(CO)CC3)C2)c1 ZINC000095366595 441914229 /nfs/dbraw/zinc/91/42/29/441914229.db2.gz ZZVQLHIDOCVXRL-WOJBJXKFSA-N 2 2 343.471 1.303 50 30 EDEALP C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@H]1CNc1cccc(C)[nH+]1 ZINC000071911956 441195203 /nfs/dbraw/zinc/19/52/03/441195203.db2.gz IQQMVEMPKKIPRJ-AWEZNQCLSA-N 2 2 331.420 1.278 50 30 EDEALP C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@H]1CNc1cccc(C)[nH+]1 ZINC000071911956 441195205 /nfs/dbraw/zinc/19/52/05/441195205.db2.gz IQQMVEMPKKIPRJ-AWEZNQCLSA-N 2 2 331.420 1.278 50 30 EDEALP C[N@@H+]1CCc2ncnc(N3CC[NH+](Cc4ccc(C#N)cc4)CC3)c2C1 ZINC000065487799 441443696 /nfs/dbraw/zinc/44/36/96/441443696.db2.gz ZHFQDYKNAQPQKM-UHFFFAOYSA-N 2 2 348.454 1.658 50 30 EDEALP C[N@H+]1CCc2ncnc(N3CC[NH+](Cc4ccc(C#N)cc4)CC3)c2C1 ZINC000065487799 441443699 /nfs/dbraw/zinc/44/36/99/441443699.db2.gz ZHFQDYKNAQPQKM-UHFFFAOYSA-N 2 2 348.454 1.658 50 30 EDEALP CC[NH+]=C(NCc1cccc(OCC[NH+]2CCOCC2)c1)NC1CC1 ZINC000075127824 441499262 /nfs/dbraw/zinc/49/92/62/441499262.db2.gz ZNGDPVYDYDELEM-UHFFFAOYSA-N 2 2 346.475 1.615 50 30 EDEALP C=CCc1c(C)[nH+]c(N)nc1N1CCN(Cc2[nH+]ccn2C)CC1 ZINC000091770513 218063516 /nfs/dbraw/zinc/06/35/16/218063516.db2.gz YQHGAMMYXOZLDS-UHFFFAOYSA-N 2 2 327.436 1.151 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@@H]2CC[NH+](C)[C@H](C)C2)CC1 ZINC000091589274 441715387 /nfs/dbraw/zinc/71/53/87/441715387.db2.gz MOWNVHRLPOTDLH-KURKYZTESA-N 2 2 349.523 1.093 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+](C)[C@@H]2CC[NH+](C)[C@H](C)C2)CC1 ZINC000091589274 441715391 /nfs/dbraw/zinc/71/53/91/441715391.db2.gz MOWNVHRLPOTDLH-KURKYZTESA-N 2 2 349.523 1.093 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+](C)[C@@H]2CC[N@H+](C)[C@H](C)C2)CC1 ZINC000091589274 441715392 /nfs/dbraw/zinc/71/53/92/441715392.db2.gz MOWNVHRLPOTDLH-KURKYZTESA-N 2 2 349.523 1.093 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+](C)[C@@H]2CC[N@@H+](C)[C@H](C)C2)CC1 ZINC000091589274 441715396 /nfs/dbraw/zinc/71/53/96/441715396.db2.gz MOWNVHRLPOTDLH-KURKYZTESA-N 2 2 349.523 1.093 50 30 EDEALP N#Cc1nccnc1N1CC[NH+](C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000055568678 132196354 /nfs/dbraw/zinc/19/63/54/132196354.db2.gz VFJRTKLUTXFPKM-FUHWJXTLSA-N 2 2 340.475 1.735 50 30 EDEALP N#Cc1nccnc1N1CC[NH+](C[C@@H]2CCC[N@H+]3CCCC[C@H]23)CC1 ZINC000055568678 132196356 /nfs/dbraw/zinc/19/63/56/132196356.db2.gz VFJRTKLUTXFPKM-FUHWJXTLSA-N 2 2 340.475 1.735 50 30 EDEALP N#Cc1cccc(C[N@@H+]2C[C@@H](COc3cc[nH+]cc3)[C@H](C(N)=O)C2)c1 ZINC000257186755 443119631 /nfs/dbraw/zinc/11/96/31/443119631.db2.gz KSNZBYBZZBKYTL-FUHWJXTLSA-N 2 2 336.395 1.566 50 30 EDEALP CC(C)[C@@](C)(C#N)NC(=O)C[N@H+](C)[C@H]1CCN(C2CC[NH+](C)CC2)C1 ZINC000241338654 443207115 /nfs/dbraw/zinc/20/71/15/443207115.db2.gz MCTFMOLRKFVCNN-PKOBYXMFSA-N 2 2 349.523 1.141 50 30 EDEALP CC(C)[C@@](C)(C#N)NC(=O)C[N@@H+](C)[C@H]1CCN(C2CC[NH+](C)CC2)C1 ZINC000241338654 443207119 /nfs/dbraw/zinc/20/71/19/443207119.db2.gz MCTFMOLRKFVCNN-PKOBYXMFSA-N 2 2 349.523 1.141 50 30 EDEALP CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000241338654 443207122 /nfs/dbraw/zinc/20/71/22/443207122.db2.gz MCTFMOLRKFVCNN-PKOBYXMFSA-N 2 2 349.523 1.141 50 30 EDEALP CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000241338654 443207127 /nfs/dbraw/zinc/20/71/27/443207127.db2.gz MCTFMOLRKFVCNN-PKOBYXMFSA-N 2 2 349.523 1.141 50 30 EDEALP C[N@H+](CC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1cccc(C#N)c1 ZINC000026331451 441375331 /nfs/dbraw/zinc/37/53/31/441375331.db2.gz LPHKHWLISDXXGD-UHFFFAOYSA-N 2 2 349.438 1.734 50 30 EDEALP C[N@@H+](CC(=O)N1CCN(c2cccc[nH+]2)CC1)Cc1cccc(C#N)c1 ZINC000026331451 441375334 /nfs/dbraw/zinc/37/53/34/441375334.db2.gz LPHKHWLISDXXGD-UHFFFAOYSA-N 2 2 349.438 1.734 50 30 EDEALP C[NH+]1CCC([NH+]2CCC(NC(=O)N3CCC[C@@H]3CCO)CC2)CC1 ZINC000330267091 444914667 /nfs/dbraw/zinc/91/46/67/444914667.db2.gz HXPFSEJIESYMEG-QGZVFWFLSA-N 2 2 338.496 1.306 50 30 EDEALP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)NCc1cccc(C#N)c1 ZINC000071857243 441171241 /nfs/dbraw/zinc/17/12/41/441171241.db2.gz FQOVCIOPZLCEPN-UHFFFAOYSA-N 2 2 343.475 1.726 50 30 EDEALP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)NCc1cccc(C#N)c1 ZINC000071857243 441171246 /nfs/dbraw/zinc/17/12/46/441171246.db2.gz FQOVCIOPZLCEPN-UHFFFAOYSA-N 2 2 343.475 1.726 50 30 EDEALP C[NH+](C)CC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 ZINC000020610250 282105686 /nfs/dbraw/zinc/10/56/86/282105686.db2.gz HSZUQBRKIIWDTG-GJWPJNNNSA-N 2 2 336.476 1.665 50 30 EDEALP C[NH+]=C(NCc1cccc(OCC[NH+]2CCOCC2)c1)NC1CC1 ZINC000075582790 441535658 /nfs/dbraw/zinc/53/56/58/441535658.db2.gz KDIWHPNZRFOIOX-UHFFFAOYSA-N 2 2 332.448 1.225 50 30 EDEALP OCCC#Cc1ccc(C[N@@H+]2CCC[C@@H](C[NH+]3CCOCC3)C2)cc1 ZINC000215409342 241121969 /nfs/dbraw/zinc/12/19/69/241121969.db2.gz BWMSSSXVCUGZTP-NRFANRHFSA-N 2 2 342.483 1.965 50 30 EDEALP OCCC#Cc1ccc(C[N@H+]2CCC[C@@H](C[NH+]3CCOCC3)C2)cc1 ZINC000215409342 241121972 /nfs/dbraw/zinc/12/19/72/241121972.db2.gz BWMSSSXVCUGZTP-NRFANRHFSA-N 2 2 342.483 1.965 50 30 EDEALP CN(C)c1nc(N2CC[NH+](Cc3cc(C#N)cs3)CC2)cc[nH+]1 ZINC000093562874 218233025 /nfs/dbraw/zinc/23/30/25/218233025.db2.gz ZDOKIWGDISLQBC-UHFFFAOYSA-N 2 2 328.445 1.798 50 30 EDEALP N#CC1(NC(=O)C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)CCCC1 ZINC000097200566 442184958 /nfs/dbraw/zinc/18/49/58/442184958.db2.gz JSMIOTXCTJHAAV-OAHLLOKOSA-N 2 2 327.432 1.768 50 30 EDEALP N#CC1(NC(=O)C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)CCCC1 ZINC000097200566 442184959 /nfs/dbraw/zinc/18/49/59/442184959.db2.gz JSMIOTXCTJHAAV-OAHLLOKOSA-N 2 2 327.432 1.768 50 30 EDEALP Cc1[nH]c(C[N@H+]2CCCn3nc([C@@H](O)C[NH+](C)C)cc3C2)cc1C#N ZINC000219105074 241363934 /nfs/dbraw/zinc/36/39/34/241363934.db2.gz FXHBUIUGNHZBDR-SFHVURJKSA-N 2 2 342.447 1.392 50 30 EDEALP Cc1[nH]c(C[N@@H+]2CCCn3nc([C@@H](O)C[NH+](C)C)cc3C2)cc1C#N ZINC000219105074 241363938 /nfs/dbraw/zinc/36/39/38/241363938.db2.gz FXHBUIUGNHZBDR-SFHVURJKSA-N 2 2 342.447 1.392 50 30 EDEALP Cc1[nH]c(C[N@H+]2CCCn3nc([C@H](O)C[NH+](C)C)cc3C2)cc1C#N ZINC000219105167 241365659 /nfs/dbraw/zinc/36/56/59/241365659.db2.gz FXHBUIUGNHZBDR-GOSISDBHSA-N 2 2 342.447 1.392 50 30 EDEALP Cc1[nH]c(C[N@@H+]2CCCn3nc([C@H](O)C[NH+](C)C)cc3C2)cc1C#N ZINC000219105167 241365664 /nfs/dbraw/zinc/36/56/64/241365664.db2.gz FXHBUIUGNHZBDR-GOSISDBHSA-N 2 2 342.447 1.392 50 30 EDEALP C=CC[NH2+][C@H]1CCc2c(c(C(=O)N3CC[NH+](C)CC3)nn2CCC)C1 ZINC000019884760 212079407 /nfs/dbraw/zinc/07/94/07/212079407.db2.gz JEORONOQMDBHDP-HNNXBMFYSA-N 2 2 345.491 1.314 50 30 EDEALP C=CCNC(=O)C[NH+]1CCN(c2cc(C(C)C)[nH+]c(N(C)C)n2)CC1 ZINC000096429102 442126961 /nfs/dbraw/zinc/12/69/61/442126961.db2.gz PUNNWPALWXYHTK-UHFFFAOYSA-N 2 2 346.479 1.090 50 30 EDEALP OCC#Cc1csc(C[N@@H+]2CC[C@@H]([NH+]3CCCCCC3)[C@H](O)C2)c1 ZINC000019336562 212017484 /nfs/dbraw/zinc/01/74/84/212017484.db2.gz BOPALCWRLCMXOK-RTBURBONSA-N 2 2 348.512 1.903 50 30 EDEALP OCC#Cc1csc(C[N@H+]2CC[C@@H]([NH+]3CCCCCC3)[C@H](O)C2)c1 ZINC000019336562 212017488 /nfs/dbraw/zinc/01/74/88/212017488.db2.gz BOPALCWRLCMXOK-RTBURBONSA-N 2 2 348.512 1.903 50 30 EDEALP Cc1[nH]c(C[NH+]2CCC(c3nnc(C[NH+](C)C)n3C)CC2)cc1C#N ZINC000077503868 203392388 /nfs/dbraw/zinc/39/23/88/203392388.db2.gz USUKBEFLLVEGKM-UHFFFAOYSA-N 2 2 341.463 1.765 50 30 EDEALP N#Cc1cc2n(n1)CCC[N@@H+](C[C@]1(O)CCC[NH+]3CCCC[C@@H]31)C2 ZINC000063882131 303186881 /nfs/dbraw/zinc/18/68/81/303186881.db2.gz BAYNXDKXOZJATG-QZTJIDSGSA-N 2 2 329.448 1.340 50 30 EDEALP N#Cc1cc2n(n1)CCC[N@H+](C[C@]1(O)CCC[NH+]3CCCC[C@@H]31)C2 ZINC000063882131 303186884 /nfs/dbraw/zinc/18/68/84/303186884.db2.gz BAYNXDKXOZJATG-QZTJIDSGSA-N 2 2 329.448 1.340 50 30 EDEALP N#Cc1cc2n(n1)CCC[NH+](C[C@]1(O)CCC[N@@H+]3CCCC[C@@H]31)C2 ZINC000063882131 303186886 /nfs/dbraw/zinc/18/68/86/303186886.db2.gz BAYNXDKXOZJATG-QZTJIDSGSA-N 2 2 329.448 1.340 50 30 EDEALP N#Cc1cc2n(n1)CCC[NH+](C[C@]1(O)CCC[N@H+]3CCCC[C@@H]31)C2 ZINC000063882131 303186888 /nfs/dbraw/zinc/18/68/88/303186888.db2.gz BAYNXDKXOZJATG-QZTJIDSGSA-N 2 2 329.448 1.340 50 30 EDEALP C[C@H](CNC(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1)C[NH+]1CCOCC1 ZINC000329467170 444591427 /nfs/dbraw/zinc/59/14/27/444591427.db2.gz VZONUFLJLCUVIS-HUUCEWRRSA-N 2 2 335.452 1.471 50 30 EDEALP Cc1c(C[NH+]2CCN(c3cc[nH+]c(N(C)C)n3)CC2)cc(C#N)n1C ZINC000093562761 441890729 /nfs/dbraw/zinc/89/07/29/441890729.db2.gz FDGNTSMKLQJZLC-UHFFFAOYSA-N 2 2 339.447 1.383 50 30 EDEALP CNc1cc(N2CCC[C@H]2C[NH2+]Cc2cc(C#N)n(C)c2C)nc[nH+]1 ZINC000105904838 441315487 /nfs/dbraw/zinc/31/54/87/441315487.db2.gz IYHJXTFIUGCDKG-HNNXBMFYSA-N 2 2 339.447 1.796 50 30 EDEALP NC(=[NH2+])N=NC(=CCC(=NNC(N)=[NH2+])c1ccccc1)c1ccccc1 ZINC000252627539 443045603 /nfs/dbraw/zinc/04/56/03/443045603.db2.gz RWNAMRQKNFLDEY-NLQROFBSSA-N 2 2 348.414 1.317 50 30 EDEALP C=CC[N@H+]1CCC[C@H]1C(=O)N1CC[NH+](Cc2ccccc2CO)CC1 ZINC000055405292 214320516 /nfs/dbraw/zinc/32/05/16/214320516.db2.gz QPMCDMSYMJAXMO-IBGZPJMESA-N 2 2 343.471 1.474 50 30 EDEALP C=CC[N@@H+]1CCC[C@H]1C(=O)N1CC[NH+](Cc2ccccc2CO)CC1 ZINC000055405292 214320519 /nfs/dbraw/zinc/32/05/19/214320519.db2.gz QPMCDMSYMJAXMO-IBGZPJMESA-N 2 2 343.471 1.474 50 30 EDEALP C#CC[NH+]1CCC(N[C@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2CO)CC1 ZINC000095422937 218365492 /nfs/dbraw/zinc/36/54/92/218365492.db2.gz LTTYGLMKHHQGSQ-CTNGQTDRSA-N 2 2 341.499 1.557 50 30 EDEALP C#CC[NH+]1CCC(N[C@H]2C[N@H+](Cc3ccccc3)CC[C@@H]2CO)CC1 ZINC000095422937 218365494 /nfs/dbraw/zinc/36/54/94/218365494.db2.gz LTTYGLMKHHQGSQ-CTNGQTDRSA-N 2 2 341.499 1.557 50 30 EDEALP [NH2+]=C(NC[C@H]1C[N@H+](Cc2ccccc2)CCO1)N1CCSCC1 ZINC000072272403 441215727 /nfs/dbraw/zinc/21/57/27/441215727.db2.gz RRNGGEZWXOUIFJ-INIZCTEOSA-N 2 2 334.489 1.251 50 30 EDEALP [NH2+]=C(NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1)N1CCSCC1 ZINC000072272403 441215733 /nfs/dbraw/zinc/21/57/33/441215733.db2.gz RRNGGEZWXOUIFJ-INIZCTEOSA-N 2 2 334.489 1.251 50 30 EDEALP CN(C(=O)c1cccc(CC#N)c1)[C@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000095395408 441920027 /nfs/dbraw/zinc/92/00/27/441920027.db2.gz UXPAGNBKXWEXPP-IBGZPJMESA-N 2 2 340.471 1.993 50 30 EDEALP CN(C(=O)c1cccc(CC#N)c1)[C@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000095395408 441920029 /nfs/dbraw/zinc/92/00/29/441920029.db2.gz UXPAGNBKXWEXPP-IBGZPJMESA-N 2 2 340.471 1.993 50 30 EDEALP C#CCNC(=O)CC[N@@H+]1CC[C@@H](Oc2ccc[nH+]c2N2CCCC2)C1 ZINC000296082612 444203387 /nfs/dbraw/zinc/20/33/87/444203387.db2.gz WANUMBVTACZPFZ-MRXNPFEDSA-N 2 2 342.443 1.274 50 30 EDEALP C#CCNC(=O)CC[N@H+]1CC[C@@H](Oc2ccc[nH+]c2N2CCCC2)C1 ZINC000296082612 444203388 /nfs/dbraw/zinc/20/33/88/444203388.db2.gz WANUMBVTACZPFZ-MRXNPFEDSA-N 2 2 342.443 1.274 50 30 EDEALP OCCC#Cc1ccc(C[N@@H+]2CCC[C@H](C[NH+]3CCOCC3)C2)cc1 ZINC000215409301 241122869 /nfs/dbraw/zinc/12/28/69/241122869.db2.gz BWMSSSXVCUGZTP-OAQYLSRUSA-N 2 2 342.483 1.965 50 30 EDEALP OCCC#Cc1ccc(C[N@H+]2CCC[C@H](C[NH+]3CCOCC3)C2)cc1 ZINC000215409301 241122872 /nfs/dbraw/zinc/12/28/72/241122872.db2.gz BWMSSSXVCUGZTP-OAQYLSRUSA-N 2 2 342.483 1.965 50 30 EDEALP [NH2+]=C(NCCCc1[nH]c2ccccc2[nH+]1)NCCC[NH+]1CCOCC1 ZINC000071847241 441168576 /nfs/dbraw/zinc/16/85/76/441168576.db2.gz VLLVBXBWUZVVHT-UHFFFAOYSA-N 3 2 344.463 1.122 50 30 EDEALP C[NH+]1CCN(C(=O)CC2CC[NH+](Cc3cc(C#N)cs3)CC2)CC1 ZINC000093143013 218198198 /nfs/dbraw/zinc/19/81/98/218198198.db2.gz FAZKYUQKWYSCMW-UHFFFAOYSA-N 2 2 346.500 1.996 50 30 EDEALP C=CCNC(=O)NC(=O)C[N@H+]1CCC[C@@H]1CNc1cccc(C)[nH+]1 ZINC000071911957 441194995 /nfs/dbraw/zinc/19/49/95/441194995.db2.gz IQQMVEMPKKIPRJ-CQSZACIVSA-N 2 2 331.420 1.278 50 30 EDEALP C=CCNC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1CNc1cccc(C)[nH+]1 ZINC000071911957 441194997 /nfs/dbraw/zinc/19/49/97/441194997.db2.gz IQQMVEMPKKIPRJ-CQSZACIVSA-N 2 2 331.420 1.278 50 30 EDEALP C[C@H](CNC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1)C[NH+]1CCOCC1 ZINC000329467169 444591112 /nfs/dbraw/zinc/59/11/12/444591112.db2.gz VZONUFLJLCUVIS-CABCVRRESA-N 2 2 335.452 1.471 50 30 EDEALP C#CC[NH+]1CCC(N[C@@H]2C[N@@H+](Cc3ccccc3)CC[C@@H]2CO)CC1 ZINC000095422936 218365313 /nfs/dbraw/zinc/36/53/13/218365313.db2.gz LTTYGLMKHHQGSQ-TZIWHRDSSA-N 2 2 341.499 1.557 50 30 EDEALP C#CC[NH+]1CCC(N[C@@H]2C[N@H+](Cc3ccccc3)CC[C@@H]2CO)CC1 ZINC000095422936 218365316 /nfs/dbraw/zinc/36/53/16/218365316.db2.gz LTTYGLMKHHQGSQ-TZIWHRDSSA-N 2 2 341.499 1.557 50 30 EDEALP C#CC[N@H+]1CCC[C@H]1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000069598502 441986216 /nfs/dbraw/zinc/98/62/16/441986216.db2.gz BHMUQLAPCRAUCE-IBGZPJMESA-N 2 2 341.455 1.233 50 30 EDEALP C#CC[N@@H+]1CCC[C@H]1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000069598502 441986218 /nfs/dbraw/zinc/98/62/18/441986218.db2.gz BHMUQLAPCRAUCE-IBGZPJMESA-N 2 2 341.455 1.233 50 30 EDEALP C#CC[NH+]1CCC(N[C@@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2CO)CC1 ZINC000252477311 443025138 /nfs/dbraw/zinc/02/51/38/443025138.db2.gz LTTYGLMKHHQGSQ-PZJWPPBQSA-N 2 2 341.499 1.557 50 30 EDEALP C#CC[NH+]1CCC(N[C@@H]2C[N@H+](Cc3ccccc3)CC[C@H]2CO)CC1 ZINC000252477311 443025140 /nfs/dbraw/zinc/02/51/40/443025140.db2.gz LTTYGLMKHHQGSQ-PZJWPPBQSA-N 2 2 341.499 1.557 50 30 EDEALP CCNC(NCC[N@@H+]1CCc2cc(OC)c(OC)cc2C1)=[NH+]CC ZINC000252494414 443032703 /nfs/dbraw/zinc/03/27/03/443032703.db2.gz NUSHNRUKILDYCA-UHFFFAOYSA-N 2 2 334.464 1.637 50 30 EDEALP CCNC(NCC[N@H+]1CCc2cc(OC)c(OC)cc2C1)=[NH+]CC ZINC000252494414 443032706 /nfs/dbraw/zinc/03/27/06/443032706.db2.gz NUSHNRUKILDYCA-UHFFFAOYSA-N 2 2 334.464 1.637 50 30 EDEALP C[NH+](C)C[C@H](Cc1ccccc1)[NH2+]C[C@H]1CNc2c(C#N)cnn2C1 ZINC000065593696 441466646 /nfs/dbraw/zinc/46/66/46/441466646.db2.gz DSCDCTBJPSLAFE-WMZOPIPTSA-N 2 2 338.459 1.559 50 30 EDEALP C=CCNC(=O)[C@@H](C)[NH+]1CCN(CC[N@H+](C)Cc2ccccc2)CC1 ZINC000069516949 441960841 /nfs/dbraw/zinc/96/08/41/441960841.db2.gz NKXPZIXTTSCCBH-GOSISDBHSA-N 2 2 344.503 1.427 50 30 EDEALP C=CCNC(=O)[C@@H](C)[NH+]1CCN(CC[N@@H+](C)Cc2ccccc2)CC1 ZINC000069516949 441960845 /nfs/dbraw/zinc/96/08/45/441960845.db2.gz NKXPZIXTTSCCBH-GOSISDBHSA-N 2 2 344.503 1.427 50 30 EDEALP N#Cc1ccc(OCC[NH+]2CCC([N@H+]3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000104069356 138299632 /nfs/dbraw/zinc/29/96/32/138299632.db2.gz XYDBCFWQYCFLEQ-GOSISDBHSA-N 2 2 342.443 1.351 50 30 EDEALP CCc1ccc(NC(=O)CO[NH+]=C(N)CC[NH+]2CCOCC2)cc1 ZINC000058158144 441154352 /nfs/dbraw/zinc/15/43/52/441154352.db2.gz JIKBLVIVCLSWEY-UHFFFAOYSA-N 2 2 334.420 1.199 50 30 EDEALP CC(C)[C@](C)(C#N)NC(=O)C[N@H+](C)[C@@H]1CCN(C2CC[NH+](C)CC2)C1 ZINC000089791176 441579912 /nfs/dbraw/zinc/57/99/12/441579912.db2.gz MCTFMOLRKFVCNN-MJGOQNOKSA-N 2 2 349.523 1.141 50 30 EDEALP CC(C)[C@](C)(C#N)NC(=O)C[N@@H+](C)[C@@H]1CCN(C2CC[NH+](C)CC2)C1 ZINC000089791176 441579914 /nfs/dbraw/zinc/57/99/14/441579914.db2.gz MCTFMOLRKFVCNN-MJGOQNOKSA-N 2 2 349.523 1.141 50 30 EDEALP CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000089791176 441579917 /nfs/dbraw/zinc/57/99/17/441579917.db2.gz MCTFMOLRKFVCNN-MJGOQNOKSA-N 2 2 349.523 1.141 50 30 EDEALP CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000089791176 441579918 /nfs/dbraw/zinc/57/99/18/441579918.db2.gz MCTFMOLRKFVCNN-MJGOQNOKSA-N 2 2 349.523 1.141 50 30 EDEALP Cn1cc(C[NH2+]C[C@@H]2CCC[N@H+](C)[C@H]2c2ccnn2C)cc1C#N ZINC000284663645 443783192 /nfs/dbraw/zinc/78/31/92/443783192.db2.gz WCQOBVNWOTWDAH-MAUKXSAKSA-N 2 2 326.448 1.803 50 30 EDEALP Cn1cc(C[NH2+]C[C@@H]2CCC[N@@H+](C)[C@H]2c2ccnn2C)cc1C#N ZINC000284663645 443783198 /nfs/dbraw/zinc/78/31/98/443783198.db2.gz WCQOBVNWOTWDAH-MAUKXSAKSA-N 2 2 326.448 1.803 50 30 EDEALP N#Cc1cccc(C[NH2+]C2CC[NH+](CC(=O)N3CCCC3)CC2)c1 ZINC000071837233 441165062 /nfs/dbraw/zinc/16/50/62/441165062.db2.gz IKDRCGNNIFMCQW-UHFFFAOYSA-N 2 2 326.444 1.735 50 30 EDEALP CC(C)[N@@H+]1CCc2c(C#N)c(NCCC[NH+](C)C)n3cnnc3c2C1 ZINC000012390540 211366477 /nfs/dbraw/zinc/36/64/77/211366477.db2.gz JDEHHDRFZLZUBH-UHFFFAOYSA-N 2 2 341.463 1.731 50 30 EDEALP CC(C)[N@H+]1CCc2c(C#N)c(NCCC[NH+](C)C)n3cnnc3c2C1 ZINC000012390540 211366481 /nfs/dbraw/zinc/36/64/81/211366481.db2.gz JDEHHDRFZLZUBH-UHFFFAOYSA-N 2 2 341.463 1.731 50 30 EDEALP N#Cc1ccc(C[NH2+]CCC[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000048711151 283145207 /nfs/dbraw/zinc/14/52/07/283145207.db2.gz AMGAFVWLBNKHFZ-UHFFFAOYSA-N 2 2 336.443 1.650 50 30 EDEALP [NH2+]=C(NCc1ccccc1OCC[NH+]1CCOCC1)N1CCCCC1 ZINC000252494799 443033566 /nfs/dbraw/zinc/03/35/66/443033566.db2.gz OFGFAVMDRQWPQJ-UHFFFAOYSA-N 2 2 346.475 1.698 50 30 EDEALP C#CCOc1ccccc1C[NH+]1CCC2(CC1)C(=O)NCCC[N@H+]2C ZINC000067894842 215243731 /nfs/dbraw/zinc/24/37/31/215243731.db2.gz OPWGLHZNWNCDFI-UHFFFAOYSA-N 2 2 341.455 1.485 50 30 EDEALP C#CCOc1ccccc1C[NH+]1CCC2(CC1)C(=O)NCCC[N@@H+]2C ZINC000067894842 215243733 /nfs/dbraw/zinc/24/37/33/215243733.db2.gz OPWGLHZNWNCDFI-UHFFFAOYSA-N 2 2 341.455 1.485 50 30 EDEALP C#CCNC(=O)CC[N@@H+]1CC[C@H](Oc2ccc[nH+]c2N2CCCC2)C1 ZINC000296082604 444203396 /nfs/dbraw/zinc/20/33/96/444203396.db2.gz WANUMBVTACZPFZ-INIZCTEOSA-N 2 2 342.443 1.274 50 30 EDEALP C#CCNC(=O)CC[N@H+]1CC[C@H](Oc2ccc[nH+]c2N2CCCC2)C1 ZINC000296082604 444203397 /nfs/dbraw/zinc/20/33/97/444203397.db2.gz WANUMBVTACZPFZ-INIZCTEOSA-N 2 2 342.443 1.274 50 30 EDEALP N#CC[C@@H](O)C[N@@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000253430301 443068372 /nfs/dbraw/zinc/06/83/72/443068372.db2.gz QGUJQPLDJZXRMZ-ZWKOTPCHSA-N 2 2 343.475 1.190 50 30 EDEALP N#CC[C@@H](O)C[N@H+]1CCC[C@@H](C[NH+]2CCN(c3ccccn3)CC2)C1 ZINC000253430301 443068375 /nfs/dbraw/zinc/06/83/75/443068375.db2.gz QGUJQPLDJZXRMZ-ZWKOTPCHSA-N 2 2 343.475 1.190 50 30 EDEALP COCCNC(NC[C@H](c1cccc(OC)c1)[NH+](C)C)=[NH+]C1CC1 ZINC000071804056 441157960 /nfs/dbraw/zinc/15/79/60/441157960.db2.gz VBSFRQWWOZNNRF-QGZVFWFLSA-N 2 2 334.464 1.642 50 30 EDEALP CN(C)c1ccc(C=[NH+]NC(=S)NCCC[NH+]2CCOCC2)cc1 ZINC000254738037 443077421 /nfs/dbraw/zinc/07/74/21/443077421.db2.gz DNXJUCNDPZKPSK-UHFFFAOYSA-N 2 2 349.504 1.273 50 30 EDEALP C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH2+]CC[NH+](C)C)[C@H]3[C@@H]3O[C@]312 ZINC000020112061 212103305 /nfs/dbraw/zinc/10/33/05/212103305.db2.gz GGYOTCZVVQRMSK-NJUPKOGBSA-N 2 2 336.476 1.663 50 30 EDEALP Cn1cc[nH+]c1CN1CC[NH+](CCCOc2ccc(C#N)cc2)CC1 ZINC000069534923 441970007 /nfs/dbraw/zinc/97/00/07/441970007.db2.gz WFXIJAPKRFNETO-UHFFFAOYSA-N 2 2 339.443 1.878 50 30 EDEALP CC(=O)NC(=O)C[N@@H+]1CC[C@@H](Oc2ccc[nH+]c2N2CCCC2)C1 ZINC000328598160 258041742 /nfs/dbraw/zinc/04/17/42/258041742.db2.gz KOJLOIHIJUBATF-CQSZACIVSA-N 2 2 332.404 1.638 50 30 EDEALP CC(=O)NC(=O)C[N@H+]1CC[C@@H](Oc2ccc[nH+]c2N2CCCC2)C1 ZINC000328598160 258041744 /nfs/dbraw/zinc/04/17/44/258041744.db2.gz KOJLOIHIJUBATF-CQSZACIVSA-N 2 2 332.404 1.638 50 30 EDEALP C[N@@H+]1CCN2CC[NH+](Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2C1 ZINC000106258192 277115612 /nfs/dbraw/zinc/11/56/12/277115612.db2.gz VFRAFAJRVRIKJY-HNNXBMFYSA-N 2 2 333.501 1.302 50 30 EDEALP C[N@H+]1CCN2CC[NH+](Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2C1 ZINC000106258192 277115613 /nfs/dbraw/zinc/11/56/13/277115613.db2.gz VFRAFAJRVRIKJY-HNNXBMFYSA-N 2 2 333.501 1.302 50 30 EDEALP C[NH+]1CCN2CC[N@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2C1 ZINC000106258192 277115614 /nfs/dbraw/zinc/11/56/14/277115614.db2.gz VFRAFAJRVRIKJY-HNNXBMFYSA-N 2 2 333.501 1.302 50 30 EDEALP C[NH+]1CCN2CC[N@@H+](Cc3ccc(C#CC(C)(C)O)s3)C[C@@H]2C1 ZINC000106258192 277115616 /nfs/dbraw/zinc/11/56/16/277115616.db2.gz VFRAFAJRVRIKJY-HNNXBMFYSA-N 2 2 333.501 1.302 50 30 EDEALP N#Cc1cccc(C[NH2+]CCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000071847933 441169110 /nfs/dbraw/zinc/16/91/10/441169110.db2.gz ZAAVDIBSGXVGRZ-UHFFFAOYSA-N 2 2 349.438 1.782 50 30 EDEALP C=CCNC(=O)[C@H](C)[NH+]1CCN(CC[N@H+](C)Cc2ccccc2)CC1 ZINC000069516946 441960107 /nfs/dbraw/zinc/96/01/07/441960107.db2.gz NKXPZIXTTSCCBH-SFHVURJKSA-N 2 2 344.503 1.427 50 30 EDEALP C=CCNC(=O)[C@H](C)[NH+]1CCN(CC[N@@H+](C)Cc2ccccc2)CC1 ZINC000069516946 441960113 /nfs/dbraw/zinc/96/01/13/441960113.db2.gz NKXPZIXTTSCCBH-SFHVURJKSA-N 2 2 344.503 1.427 50 30 EDEALP C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1CCC[NH+]1CCOCC1 ZINC000170596433 442234035 /nfs/dbraw/zinc/23/40/35/442234035.db2.gz JQFDQCHTIPBPEU-GOSISDBHSA-N 2 2 342.487 1.787 50 30 EDEALP C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1CCC[NH+]1CCOCC1 ZINC000170596433 442234038 /nfs/dbraw/zinc/23/40/38/442234038.db2.gz JQFDQCHTIPBPEU-GOSISDBHSA-N 2 2 342.487 1.787 50 30 EDEALP C=C(Br)C[NH+]1CCC(CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000096483333 442140498 /nfs/dbraw/zinc/14/04/98/442140498.db2.gz OGGBRVISYHSIIB-UHFFFAOYSA-N 2 2 344.297 1.771 50 30 EDEALP Cc1c[nH+]c(N2CC[NH+](Cc3ccc(C#CCO)s3)CC2)nc1N ZINC000065407941 441428201 /nfs/dbraw/zinc/42/82/01/441428201.db2.gz FUSNIKPFQUBYCP-UHFFFAOYSA-N 2 2 343.456 1.095 50 30 EDEALP C[NH+](C)[C@H](CNC(=[NH2+])N1CCOCC1)c1cccc(C(F)(F)F)c1 ZINC000183891425 442973356 /nfs/dbraw/zinc/97/33/56/442973356.db2.gz AZBKVIJVFZZOAU-CQSZACIVSA-N 2 2 344.381 1.955 50 30 EDEALP N#Cc1ccccc1N1CCN(c2cc([C@H]3C[C@H]([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000252518180 443041302 /nfs/dbraw/zinc/04/13/02/443041302.db2.gz AFSNFDHOOLJYCW-SHTZXODSSA-N 2 2 349.442 1.462 50 30 EDEALP C[NH+](C)CCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@@H+](C)C2 ZINC000005793392 440968541 /nfs/dbraw/zinc/96/85/41/440968541.db2.gz NEKKTMANBVGMIO-UHFFFAOYSA-N 2 2 328.464 1.515 50 30 EDEALP C[NH+](C)CCNc1nc(N2CCCC2)c2c(c1C#N)CC[N@H+](C)C2 ZINC000005793392 440968549 /nfs/dbraw/zinc/96/85/49/440968549.db2.gz NEKKTMANBVGMIO-UHFFFAOYSA-N 2 2 328.464 1.515 50 30 EDEALP C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]CC[NH+](C)C)[C@H]3[C@@H]3O[C@]312 ZINC000020112063 212103358 /nfs/dbraw/zinc/10/33/58/212103358.db2.gz GGYOTCZVVQRMSK-CZXYUPSJSA-N 2 2 336.476 1.663 50 30 EDEALP CC(C)[N@@H+]1CCc2c(C#N)c(NCC[NH+](C)C)n3cnnc3c2C1 ZINC000012408483 441132362 /nfs/dbraw/zinc/13/23/62/441132362.db2.gz CPMCWMVALMPUGA-UHFFFAOYSA-N 2 2 327.436 1.341 50 30 EDEALP CC(C)[N@H+]1CCc2c(C#N)c(NCC[NH+](C)C)n3cnnc3c2C1 ZINC000012408483 441132363 /nfs/dbraw/zinc/13/23/63/441132363.db2.gz CPMCWMVALMPUGA-UHFFFAOYSA-N 2 2 327.436 1.341 50 30 EDEALP CCC#CC[NH+]1CCC(c2nnc(C[NH+]3CCC(O)CC3)n2C)CC1 ZINC000077540108 441800496 /nfs/dbraw/zinc/80/04/96/441800496.db2.gz OKRWSNBFNSKYRL-UHFFFAOYSA-N 2 2 345.491 1.365 50 30 EDEALP C[C@@H]1C[N@@H+](C[C@@H]2C[NH+](Cc3ccccc3C#N)C[C@@H]2CO)C[C@H](C)O1 ZINC000091793135 441743422 /nfs/dbraw/zinc/74/34/22/441743422.db2.gz DPRSLFSAWFPYGL-WOUAJJJCSA-N 2 2 343.471 1.708 50 30 EDEALP C[C@@H]1C[N@H+](C[C@@H]2C[NH+](Cc3ccccc3C#N)C[C@@H]2CO)C[C@H](C)O1 ZINC000091793135 441743428 /nfs/dbraw/zinc/74/34/28/441743428.db2.gz DPRSLFSAWFPYGL-WOUAJJJCSA-N 2 2 343.471 1.708 50 30 EDEALP C[C@@H]1C[NH+](C[C@@H]2C[N@H+](Cc3ccccc3C#N)C[C@@H]2CO)C[C@H](C)O1 ZINC000091793135 441743433 /nfs/dbraw/zinc/74/34/33/441743433.db2.gz DPRSLFSAWFPYGL-WOUAJJJCSA-N 2 2 343.471 1.708 50 30 EDEALP C[C@@H]1C[NH+](C[C@@H]2C[N@@H+](Cc3ccccc3C#N)C[C@@H]2CO)C[C@H](C)O1 ZINC000091793135 441743437 /nfs/dbraw/zinc/74/34/37/441743437.db2.gz DPRSLFSAWFPYGL-WOUAJJJCSA-N 2 2 343.471 1.708 50 30 EDEALP C[C@@H]1C[N@H+](Cc2ccc(C#N)cc2)CCN1C(=O)CCc1c[nH+]c[nH]1 ZINC000225424647 443102594 /nfs/dbraw/zinc/10/25/94/443102594.db2.gz DYBNNQQVNIUNNJ-OAHLLOKOSA-N 2 2 337.427 1.947 50 30 EDEALP C[C@@H]1C[N@@H+](Cc2ccc(C#N)cc2)CCN1C(=O)CCc1c[nH+]c[nH]1 ZINC000225424647 443102597 /nfs/dbraw/zinc/10/25/97/443102597.db2.gz DYBNNQQVNIUNNJ-OAHLLOKOSA-N 2 2 337.427 1.947 50 30 EDEALP C#CC[N@H+]1CCC[C@H]1C(=O)Nc1ccn(CCCn2cc[nH+]c2)n1 ZINC000072287526 441221223 /nfs/dbraw/zinc/22/12/23/441221223.db2.gz QCRZUDZCPSHOHL-HNNXBMFYSA-N 2 2 326.404 1.206 50 30 EDEALP C#CC[N@@H+]1CCC[C@H]1C(=O)Nc1ccn(CCCn2cc[nH+]c2)n1 ZINC000072287526 441221227 /nfs/dbraw/zinc/22/12/27/441221227.db2.gz QCRZUDZCPSHOHL-HNNXBMFYSA-N 2 2 326.404 1.206 50 30 EDEALP C[NH+]=C(NCCc1ccco1)N1CCN(c2cc(C)cc[nH+]2)CC1 ZINC000097377835 442192261 /nfs/dbraw/zinc/19/22/61/442192261.db2.gz SAVSMMXTESODOE-UHFFFAOYSA-N 2 2 327.432 1.923 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+](C)[C@H]2CC[NH+](C)[C@@H](C)C2)CC1 ZINC000091589277 441716704 /nfs/dbraw/zinc/71/67/04/441716704.db2.gz MOWNVHRLPOTDLH-BZSNNMDCSA-N 2 2 349.523 1.093 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+](C)[C@H]2CC[NH+](C)[C@@H](C)C2)CC1 ZINC000091589277 441716711 /nfs/dbraw/zinc/71/67/11/441716711.db2.gz MOWNVHRLPOTDLH-BZSNNMDCSA-N 2 2 349.523 1.093 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+](C)[C@H]2CC[N@H+](C)[C@@H](C)C2)CC1 ZINC000091589277 441716717 /nfs/dbraw/zinc/71/67/17/441716717.db2.gz MOWNVHRLPOTDLH-BZSNNMDCSA-N 2 2 349.523 1.093 50 30 EDEALP CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+](C)[C@H]2CC[N@@H+](C)[C@@H](C)C2)CC1 ZINC000091589277 441716721 /nfs/dbraw/zinc/71/67/21/441716721.db2.gz MOWNVHRLPOTDLH-BZSNNMDCSA-N 2 2 349.523 1.093 50 30 EDEALP C=CCNC(NCCCn1cc[nH+]c1)=[NH+]CC(C)(C)N1CCOCC1 ZINC000073801760 712008000 /nfs/dbraw/zinc/00/80/00/712008000.db2.gz BYDAKVZEAXNWQM-UHFFFAOYSA-N 2 2 348.495 1.105 50 30 EDEALP CN(C(=O)c1cccc(CC#N)c1)[C@@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000095395409 218327488 /nfs/dbraw/zinc/32/74/88/218327488.db2.gz UXPAGNBKXWEXPP-LJQANCHMSA-N 2 2 340.471 1.993 50 30 EDEALP CN(C(=O)c1cccc(CC#N)c1)[C@@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000095395409 218327490 /nfs/dbraw/zinc/32/74/90/218327490.db2.gz UXPAGNBKXWEXPP-LJQANCHMSA-N 2 2 340.471 1.993 50 30 EDEALP C[N@@H+]1CCc2c(C#N)c(NCC[NH3+])nc(NCc3ccccc3)c2C1 ZINC000006130122 258051705 /nfs/dbraw/zinc/05/17/05/258051705.db2.gz CMLWFPXTGKWLNV-UHFFFAOYSA-N 2 2 336.443 1.924 50 30 EDEALP C[N@H+]1CCc2c(C#N)c(NCC[NH3+])nc(NCc3ccccc3)c2C1 ZINC000006130122 258051707 /nfs/dbraw/zinc/05/17/07/258051707.db2.gz CMLWFPXTGKWLNV-UHFFFAOYSA-N 2 2 336.443 1.924 50 30 EDEALP C[NH+](C)C[C@H](Cc1ccccc1)[NH2+]C[C@@H]1CNc2c(C#N)cnn2C1 ZINC000065593692 441466481 /nfs/dbraw/zinc/46/64/81/441466481.db2.gz DSCDCTBJPSLAFE-AEFFLSMTSA-N 2 2 338.459 1.559 50 30 EDEALP