smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C[N@H+]2CC[C@]3(OC)CC[C@@H](NC(=O)COC)C[C@H]23)cc1C#N ZINC000534640926 540393626 /nfs/dbraw/zinc/39/36/26/540393626.db2.gz RTVRSXMQELSLRX-IMFGXOCKSA-N 1 1 374.485 1.654 50 30 FDEAMO C=C(C)Cn1c(=O)c2c(nc3n2[C@@H](C)C(C)=[NH+]N3C/C=C/C)n(C)c1=O ZINC000010336192 204012661 /nfs/dbraw/zinc/01/26/61/204012661.db2.gz VZWKNIXGPBGTPW-GWJCSSMESA-N 1 1 356.430 1.806 50 30 FDEAMO C=CCn1c(C[NH+]2CCC3(CC2)C(=O)NCCN3C)nc2ccccc21 ZINC000067772233 205002099 /nfs/dbraw/zinc/00/20/99/205002099.db2.gz WBQZIKOBVYXTEE-UHFFFAOYSA-N 1 1 353.470 1.619 50 30 FDEAMO C=CCn1c(CN2CCC3(CC2)C(=O)NCC[N@H+]3C)nc2ccccc21 ZINC000067772233 205002102 /nfs/dbraw/zinc/00/21/02/205002102.db2.gz WBQZIKOBVYXTEE-UHFFFAOYSA-N 1 1 353.470 1.619 50 30 FDEAMO C=CCn1c(CN2CCC3(CC2)C(=O)NCC[N@@H+]3C)nc2ccccc21 ZINC000067772233 205002106 /nfs/dbraw/zinc/00/21/06/205002106.db2.gz WBQZIKOBVYXTEE-UHFFFAOYSA-N 1 1 353.470 1.619 50 30 FDEAMO CC(C)[C@@H](C(=O)NCCNc1ncccc1C#N)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000058343878 205271092 /nfs/dbraw/zinc/27/10/92/205271092.db2.gz DNYYNDYBCXHCNT-INMHGKMJSA-N 1 1 359.474 1.615 50 30 FDEAMO C[N@@H+]1Cc2ccccc2C[C@@H]1C(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000065504561 205354931 /nfs/dbraw/zinc/35/49/31/205354931.db2.gz OWIMIGYIBBFAGF-LJQANCHMSA-N 1 1 361.449 1.659 50 30 FDEAMO C[N@H+]1Cc2ccccc2C[C@@H]1C(=O)N1CCN(c2ncccc2C#N)CC1 ZINC000065504561 205354935 /nfs/dbraw/zinc/35/49/35/205354935.db2.gz OWIMIGYIBBFAGF-LJQANCHMSA-N 1 1 361.449 1.659 50 30 FDEAMO Cc1[nH]c2ccc(C#N)cc2c1CCNC(=O)[C@@]12C[NH2+]C[C@@H]1CN(C)C2 ZINC000067713968 205385622 /nfs/dbraw/zinc/38/56/22/205385622.db2.gz PSCHKDSUUPUHSU-FOIQADDNSA-N 1 1 351.454 1.158 50 30 FDEAMO C=CCn1c(=O)c2c(nc3n2CC(C(C)(C)C)=[NH+]N3C(C)C)n(C)c1=O ZINC000010335646 518533291 /nfs/dbraw/zinc/53/32/91/518533291.db2.gz XNMIMINMXZBMSU-UHFFFAOYSA-N 1 1 358.446 1.713 50 30 FDEAMO COCCN1CC[C@]2(CN(Cc3ccc(C#N)cc3)CC[N@H+]2C)CCC1=O ZINC000091876991 524805538 /nfs/dbraw/zinc/80/55/38/524805538.db2.gz KRDHLUNVPJGYBR-NRFANRHFSA-N 1 1 370.497 1.703 50 30 FDEAMO C=CCN1CC[C@@]2(CN(C(=O)Cc3cccnc3)CC[N@@H+]2C)CCC1=O ZINC000091932169 524813826 /nfs/dbraw/zinc/81/38/26/524813826.db2.gz RFALFBRGZAMLHL-HXUWFJFHSA-N 1 1 356.470 1.335 50 30 FDEAMO COc1nccc(N2CC[N@H+](Cc3ccc(C)o3)[C@H](CCO)C2)c1C#N ZINC000106945593 537145908 /nfs/dbraw/zinc/14/59/08/537145908.db2.gz YTIRFAKSNDGOOH-OAHLLOKOSA-N 1 1 356.426 1.937 50 30 FDEAMO COc1nccc(N2CC[N@@H+](Cc3ccc(C)o3)[C@H](CCO)C2)c1C#N ZINC000106945593 537145911 /nfs/dbraw/zinc/14/59/11/537145911.db2.gz YTIRFAKSNDGOOH-OAHLLOKOSA-N 1 1 356.426 1.937 50 30 FDEAMO CCCC[N@H+]1CCn2nc(CNS(=O)(=O)c3ccc(C#N)cc3)cc2C1 ZINC000299770192 571318819 /nfs/dbraw/zinc/31/88/19/571318819.db2.gz QEOIIYTYYUAOOA-UHFFFAOYSA-N 1 1 373.482 1.849 50 30 FDEAMO C#CCCC1(CCC(=O)N2CCC(C(=O)N3CC[NH+](C)CC3)CC2)N=N1 ZINC000952881795 960223732 /nfs/dbraw/zinc/22/37/32/960223732.db2.gz MZJJWFOEEZNGMW-UHFFFAOYSA-N 1 1 359.474 1.355 50 30 FDEAMO C#CCOc1c(CN2CCC3(CC2)C[N@H+](C)CCN3C)cccc1OC ZINC000067947901 205039502 /nfs/dbraw/zinc/03/95/02/205039502.db2.gz UTHINBUWAXJJRD-UHFFFAOYSA-N 1 1 357.498 1.919 50 30 FDEAMO C#CCOc1c(CN2CCC3(CC2)C[N@@H+](C)CCN3C)cccc1OC ZINC000067947901 205039506 /nfs/dbraw/zinc/03/95/06/205039506.db2.gz UTHINBUWAXJJRD-UHFFFAOYSA-N 1 1 357.498 1.919 50 30 FDEAMO CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1 ZINC000002349626 132383302 /nfs/dbraw/zinc/38/33/02/132383302.db2.gz LJZXOOMEFBREEP-CQSZACIVSA-N 1 1 353.426 1.940 50 30 FDEAMO Cc1ccc2cc(C[NH+]3CCN(c4nccnc4C#N)CC3)c(=O)[nH]c2c1 ZINC000065488292 136136627 /nfs/dbraw/zinc/13/66/27/136136627.db2.gz JWYUQOUYLDQZJT-UHFFFAOYSA-N 1 1 360.421 1.820 50 30 FDEAMO N#Cc1ccnc(N2CCC([N@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)c1 ZINC000071614599 136139713 /nfs/dbraw/zinc/13/97/13/136139713.db2.gz IMGGXCHOPZKHSK-INIZCTEOSA-N 1 1 353.470 1.913 50 30 FDEAMO CC(C)[N@H+]1CCO[C@@H](CC(=O)N2CCN(c3ccccc3C#N)C(=O)C2)C1 ZINC000082083884 519685000 /nfs/dbraw/zinc/68/50/00/519685000.db2.gz SBFPSTKXPGAQGI-KRWDZBQOSA-N 1 1 370.453 1.233 50 30 FDEAMO C=CCn1cc(CN2CC[N@H+](C)[C@@]3(C2)CCC(=O)N(CC=C)CC3)cn1 ZINC000091269612 524686925 /nfs/dbraw/zinc/68/69/25/524686925.db2.gz IXMAOEYWCOAKLX-FQEVSTJZSA-N 1 1 357.502 1.754 50 30 FDEAMO CN(C)C(=O)N1C[C@H]2CC[C@H](C[N@@H+]2Cc2ccc(C#CCCO)cc2)C1 ZINC000095356614 525030959 /nfs/dbraw/zinc/03/09/59/525030959.db2.gz YQQMXAVRJQDQLE-WOJBJXKFSA-N 1 1 355.482 1.998 50 30 FDEAMO CCN1CC[NH+](C[C@@H]2CN(c3nc(C(C)C)ccc3C#N)C[C@@H]2CO)CC1 ZINC000095363074 525037873 /nfs/dbraw/zinc/03/78/73/525037873.db2.gz VCEFXYGSWBDWOU-RTBURBONSA-N 1 1 371.529 1.759 50 30 FDEAMO C=CCN1C(=O)[C@]2(C[N@H+](C)C[C@@]23c2ccccc2NC3=O)SC1=S ZINC000097944009 525196523 /nfs/dbraw/zinc/19/65/23/525196523.db2.gz GXINITRTBSORGK-IRXDYDNUSA-N 1 1 359.476 1.607 50 30 FDEAMO CC[NH+]1CCN(C(=O)CNC(=O)[C@@H]2CC(=O)N[C@H](CC(C)C)C2)CC1 ZINC000328592281 571323622 /nfs/dbraw/zinc/32/36/22/571323622.db2.gz GIJVEXNYEPKXLD-LSDHHAIUSA-N 1 1 352.479 1.888 50 30 FDEAMO Cc1cc(N2CCN(C(=O)c3c[nH]c(=O)c(C#N)c3C)CC2)cc(C)[nH+]1 ZINC000077321430 132181357 /nfs/dbraw/zinc/18/13/57/132181357.db2.gz SBFWQTRPLTXPQQ-UHFFFAOYSA-N 1 1 351.410 1.942 50 30 FDEAMO COc1ccc(OC[C@H](O)C[NH+]2CCN(c3ncccc3C#N)CC2)cc1 ZINC000071283678 136138826 /nfs/dbraw/zinc/13/88/26/136138826.db2.gz AVCMUCNTFFJJNR-QGZVFWFLSA-N 1 1 368.437 1.524 50 30 FDEAMO COCCNC(=O)[C@@H]1CCC[N@H+](C2CCN(c3cccc(C#N)n3)CC2)C1 ZINC000071762885 136140764 /nfs/dbraw/zinc/14/07/64/136140764.db2.gz YPNSNIHIBZWSCY-MRXNPFEDSA-N 1 1 371.485 1.397 50 30 FDEAMO C#CCOC[C@H](O)C[N@H+](CCCOC)Cc1ccc(OC)c(OC)c1 ZINC000036095945 518307250 /nfs/dbraw/zinc/30/72/50/518307250.db2.gz ITHZLJGOSYKYRT-QGZVFWFLSA-N 1 1 351.443 1.553 50 30 FDEAMO O=C(NC[C@H]1CCC[N@H+](Cc2ccc(C#CCO)s2)C1)c1ccnnc1 ZINC000828644158 924919511 /nfs/dbraw/zinc/91/95/11/924919511.db2.gz BVWKDLCMNUXPNS-OAHLLOKOSA-N 1 1 370.478 1.524 50 30 FDEAMO C[C@H](C(=O)Nc1ccccc1C#N)[NH+]1CCC(C(=O)N2CCOCC2)CC1 ZINC000007985806 204312587 /nfs/dbraw/zinc/31/25/87/204312587.db2.gz OBIDQGAHXMJQOZ-OAHLLOKOSA-N 1 1 370.453 1.456 50 30 FDEAMO COCC[N@H+]1CCC[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000097797757 132231090 /nfs/dbraw/zinc/23/10/90/132231090.db2.gz RYQSRCBKAWVGAQ-GOSISDBHSA-N 1 1 356.470 1.565 50 30 FDEAMO Cc1n[nH]c(C)c1[C@H]([NH3+])C(=O)N1CCN(Cc2ccccc2C#N)CC1 ZINC000091966636 524821581 /nfs/dbraw/zinc/82/15/81/524821581.db2.gz PVSXZMCFJSOLSR-SFHVURJKSA-N 1 1 352.442 1.242 50 30 FDEAMO C=CCN(C)Cc1cc(OC)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000095499048 525082178 /nfs/dbraw/zinc/08/21/78/525082178.db2.gz AGNQKOXPIKPXTB-SFHVURJKSA-N 1 1 364.486 1.509 50 30 FDEAMO C=CCN1CC[C@]2(CN(c3cc(COC)ncn3)CC[N@H+]2C)CCC1=O ZINC000091270124 534853592 /nfs/dbraw/zinc/85/35/92/534853592.db2.gz LNOSKPFBGDLZGN-IBGZPJMESA-N 1 1 359.474 1.312 50 30 FDEAMO C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3C/C=C/C)n(C)c1=O ZINC000010336187 204012152 /nfs/dbraw/zinc/01/21/52/204012152.db2.gz VZWKNIXGPBGTPW-SBDDDAINSA-N 1 1 356.430 1.806 50 30 FDEAMO CCOc1cccc(OCC[NH+]2CCN(c3nccnc3C#N)CC2)c1 ZINC000065372426 205342116 /nfs/dbraw/zinc/34/21/16/205342116.db2.gz PMRTWUVAEHWQRQ-UHFFFAOYSA-N 1 1 353.426 1.948 50 30 FDEAMO C=CCN1CC[C@]2(CN(C(=O)CCc3ccco3)CC[N@@H+]2C)CCC1=O ZINC000091706534 518868323 /nfs/dbraw/zinc/86/83/23/518868323.db2.gz KIPMMDXCSATJGJ-FQEVSTJZSA-N 1 1 359.470 1.924 50 30 FDEAMO C=CCNC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000229741273 518913054 /nfs/dbraw/zinc/91/30/54/518913054.db2.gz WYDOSBQXRBASQB-MOPGFXCFSA-N 1 1 371.529 1.606 50 30 FDEAMO C=CCNC(=O)[C@@H](C)[N@H+]1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000229741273 518913062 /nfs/dbraw/zinc/91/30/62/518913062.db2.gz WYDOSBQXRBASQB-MOPGFXCFSA-N 1 1 371.529 1.606 50 30 FDEAMO CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](C)CC1 ZINC000002306435 520646382 /nfs/dbraw/zinc/64/63/82/520646382.db2.gz PRZCTNNRDYAYEH-HNNXBMFYSA-N 1 1 366.469 1.905 50 30 FDEAMO C[NH+]1CCN(C(=O)C(=NNc2cccc(Cl)c2Cl)C(N)=S)CC1 ZINC000254880259 523867387 /nfs/dbraw/zinc/86/73/87/523867387.db2.gz XUZUUTKFPMPSAB-UHFFFAOYSA-N 1 1 374.297 1.821 50 30 FDEAMO C[N@H+]1CCN(Cc2ccccc2C#N)C[C@@]12CCC(=O)N(CCO)CC2 ZINC000091474783 524710408 /nfs/dbraw/zinc/71/04/08/524710408.db2.gz SSFBDHJWMLVTND-FQEVSTJZSA-N 1 1 356.470 1.049 50 30 FDEAMO [O-]/C(=[NH+]/Cc1cn2ccsc2n1)N1CCCC[C@@H]1C[NH+]1CCOCC1 ZINC000329784109 571126484 /nfs/dbraw/zinc/12/64/84/571126484.db2.gz VTBXFVKGNDDRID-OAHLLOKOSA-N 1 1 363.487 1.997 50 30 FDEAMO NC(=NOCC[N@H+]1C[C@H]2CC[C@@H](C1)O2)c1ccc(N2CCCCC2)nc1 ZINC000170609030 864834578 /nfs/dbraw/zinc/83/45/78/864834578.db2.gz XWDYSWYECMHTOW-CALCHBBNSA-N 1 1 359.474 1.572 50 30 FDEAMO NC(=NOCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2)c1ccc(N2CCCCC2)nc1 ZINC000170609030 864834601 /nfs/dbraw/zinc/83/46/01/864834601.db2.gz XWDYSWYECMHTOW-CALCHBBNSA-N 1 1 359.474 1.572 50 30 FDEAMO COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(c3ncccc3C#N)CC2)C1 ZINC000071589772 136139570 /nfs/dbraw/zinc/13/95/70/136139570.db2.gz XWGYAFADISBJQD-KRWDZBQOSA-N 1 1 371.485 1.397 50 30 FDEAMO COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(c3cc(C#N)ccn3)CC2)C1 ZINC000071763590 136140736 /nfs/dbraw/zinc/14/07/36/136140736.db2.gz PLLQKWDDGPCCHM-KRWDZBQOSA-N 1 1 371.485 1.397 50 30 FDEAMO C#CC[N@@H+](CC(=O)NC(=O)NCC(F)(F)F)[C@@H]1CCc2ccccc21 ZINC000052845872 523284371 /nfs/dbraw/zinc/28/43/71/523284371.db2.gz YZTKCLAZIBADEW-CQSZACIVSA-N 1 1 353.344 1.997 50 30 FDEAMO C#CC[N@H+](CC(=O)NC(=O)NCC(F)(F)F)[C@@H]1CCc2ccccc21 ZINC000052845872 523284383 /nfs/dbraw/zinc/28/43/83/523284383.db2.gz YZTKCLAZIBADEW-CQSZACIVSA-N 1 1 353.344 1.997 50 30 FDEAMO C=CCN1CC[C@@]2(CN(CC(=O)Nc3ccccc3)CC[N@@H+]2C)CCC1=O ZINC000107403788 525885523 /nfs/dbraw/zinc/88/55/23/525885523.db2.gz SJYMCCJHLFSXEB-OAQYLSRUSA-N 1 1 370.497 1.810 50 30 FDEAMO N#Cc1c(F)cccc1N1CCN(C(=O)CCCC[NH+]2CCOCC2)CC1 ZINC000171664726 526067185 /nfs/dbraw/zinc/06/71/85/526067185.db2.gz NXYSUGPWORXUNG-UHFFFAOYSA-N 1 1 374.460 1.848 50 30 FDEAMO C=C(C)Cn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3CCOCC)n(C)c1=O ZINC000010387098 204019620 /nfs/dbraw/zinc/01/96/20/204019620.db2.gz OIADIMHATOOTAX-CYBMUJFWSA-N 1 1 374.445 1.266 50 30 FDEAMO N#Cc1ccc(NC(=O)c2ccc(C[N@@H+]3CCC[C@H](C(N)=O)C3)cc2)nc1 ZINC000065384332 205343880 /nfs/dbraw/zinc/34/38/80/205343880.db2.gz GVVWSYMYTRRYMT-KRWDZBQOSA-N 1 1 363.421 1.903 50 30 FDEAMO COCCN1CC[C@@]2(CN(Cc3ccc(C#N)cc3)CC[N@H+]2C)CCC1=O ZINC000107417188 206018739 /nfs/dbraw/zinc/01/87/39/206018739.db2.gz KRDHLUNVPJGYBR-OAQYLSRUSA-N 1 1 370.497 1.703 50 30 FDEAMO [NH2+]=C1NC(=Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc21 ZINC000013598226 518662121 /nfs/dbraw/zinc/66/21/21/518662121.db2.gz KZGPMXBCORQUKG-UHFFFAOYSA-N 1 1 370.434 1.505 50 30 FDEAMO C=CCNC(=O)NC(=O)C[N@@H+](C)Cc1ccc(OC)c(OC(F)F)c1 ZINC000026452691 519122744 /nfs/dbraw/zinc/12/27/44/519122744.db2.gz IMBNNPZGGSEGCI-UHFFFAOYSA-N 1 1 357.357 1.740 50 30 FDEAMO C=CCNC(=O)NC(=O)C[N@H+](C)Cc1ccc(OC)c(OC(F)F)c1 ZINC000026452691 519122748 /nfs/dbraw/zinc/12/27/48/519122748.db2.gz IMBNNPZGGSEGCI-UHFFFAOYSA-N 1 1 357.357 1.740 50 30 FDEAMO CCn1cc(C[N@@H+]2C[C@H]3CC[C@@H]2CN(C(=O)c2cnccn2)C3)cc1C#N ZINC000091643466 523374643 /nfs/dbraw/zinc/37/46/43/523374643.db2.gz BVRNHVGADBCERL-NVXWUHKLSA-N 1 1 364.453 1.906 50 30 FDEAMO CCn1cc(C[N@H+]2C[C@H]3CC[C@@H]2CN(C(=O)c2cnccn2)C3)cc1C#N ZINC000091643466 523374650 /nfs/dbraw/zinc/37/46/50/523374650.db2.gz BVRNHVGADBCERL-NVXWUHKLSA-N 1 1 364.453 1.906 50 30 FDEAMO CCC[C@H]1C[N@@H+](Cc2ccc(C#N)cc2)C[C@@H]1NS(=O)(=O)N(C)C ZINC000091756381 524776215 /nfs/dbraw/zinc/77/62/15/524776215.db2.gz YWGAAMALTVBGCI-IRXDYDNUSA-N 1 1 350.488 1.555 50 30 FDEAMO COc1ccc(C/[NH+]=C2/NNC(=c3ccc4c(c3)OC(=O)N=4)CS2)cc1 ZINC000606348191 554058367 /nfs/dbraw/zinc/05/83/67/554058367.db2.gz XRLMHWFOPMZTTO-UHFFFAOYSA-N 1 1 368.418 1.333 50 30 FDEAMO N#Cc1cc(F)cc(C(=O)N[C@@H]2CC[N@@H+](Cc3ccccn3)C[C@H]2O)c1 ZINC000426362079 571322063 /nfs/dbraw/zinc/32/20/63/571322063.db2.gz SCHNPSOOPJDPGR-QZTJIDSGSA-N 1 1 354.385 1.458 50 30 FDEAMO N#Cc1cc(F)cc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccn3)C[C@H]2O)c1 ZINC000426362079 571322064 /nfs/dbraw/zinc/32/20/64/571322064.db2.gz SCHNPSOOPJDPGR-QZTJIDSGSA-N 1 1 354.385 1.458 50 30 FDEAMO C=CC[N@@H+]1CC[C@@H](CNC(=O)c2ccc(-c3cc(N)nc(N)n3)cc2)C1 ZINC000534647166 540394007 /nfs/dbraw/zinc/39/40/07/540394007.db2.gz BOHFQEMGXGUSAY-ZDUSSCGKSA-N 1 1 352.442 1.206 50 30 FDEAMO C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=[NH+]N3CCC(C)C)n(C)c1=O ZINC000010335197 204011422 /nfs/dbraw/zinc/01/14/22/204011422.db2.gz DHGYUNBTCNBMQF-CYBMUJFWSA-N 1 1 358.446 1.886 50 30 FDEAMO CCN(CC)C(=O)N1CC[NH+](CCC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000048367136 206083755 /nfs/dbraw/zinc/08/37/55/206083755.db2.gz OSXAHFHACKDTCO-UHFFFAOYSA-N 1 1 357.458 1.966 50 30 FDEAMO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1 ZINC000011843929 263368273 /nfs/dbraw/zinc/36/82/73/263368273.db2.gz OZLKOQYTKUOCEN-LJQANCHMSA-N 1 1 353.466 1.545 50 30 FDEAMO C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1 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COc1ccc(CC[NH+]2CCN(CC(=O)N[C@@](C)(C#N)C(C)C)CC2)cc1 ZINC000058311382 523950446 /nfs/dbraw/zinc/95/04/46/523950446.db2.gz HTOIZVADWABCAV-NRFANRHFSA-N 1 1 372.513 1.910 50 30 FDEAMO C=CCN1CC[C@@]2(CN(C(=O)c3c[nH]nc3CC)CC[N@H+]2C)CCC1=O ZINC000091391015 524698059 /nfs/dbraw/zinc/69/80/59/524698059.db2.gz ODDPQDNJBZEVIG-LJQANCHMSA-N 1 1 359.474 1.297 50 30 FDEAMO N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCC[N@H+](CC(N)=O)C2)CC1 ZINC000091745501 524770731 /nfs/dbraw/zinc/77/07/31/524770731.db2.gz BFDNDFIUDNKEEP-INIZCTEOSA-N 1 1 354.454 1.268 50 30 FDEAMO N#Cc1cccc(C2CCN(C(=O)[C@@H]3CCC[N@H+](CC(N)=O)C3)CC2)c1 ZINC000091932009 524813296 /nfs/dbraw/zinc/81/32/96/524813296.db2.gz TYENBVBVCPCPEN-GOSISDBHSA-N 1 1 354.454 1.462 50 30 FDEAMO C=CCN1CC[C@@]2(CN(Cc3nncn3C(C)C)CC[N@H+]2C)CCC1=O ZINC000107410317 525887033 /nfs/dbraw/zinc/88/70/33/525887033.db2.gz ISGBXFJJPPHZPC-LJQANCHMSA-N 1 1 360.506 1.544 50 30 FDEAMO [NH2+]=C(NOC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000004685150 526806905 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FDEAMO Cc1ccccc1C[N@H+]1CCCN(C(=O)Cn2cnc(C#N)c2C#N)CC1 ZINC000126147737 173030813 /nfs/dbraw/zinc/03/08/13/173030813.db2.gz VLMDUYAEHMUHAR-UHFFFAOYSA-N 1 1 362.437 1.669 50 30 FDEAMO C#CCC[NH+]1CCN(C(=O)[C@H](NC(=O)c2ccccc2C)C(C)C)CC1 ZINC000058330994 518248998 /nfs/dbraw/zinc/24/89/98/518248998.db2.gz DHQLLDWCRSDZFX-LJQANCHMSA-N 1 1 355.482 1.917 50 30 FDEAMO C=C[C@@](C)(O)C[N@H+]1CCc2nc(Cc3ccc(OC)cc3)[nH]c(=O)c2C1 ZINC000004720182 518309278 /nfs/dbraw/zinc/30/92/78/518309278.db2.gz ZDRAMHLZROFUPX-HXUWFJFHSA-N 1 1 355.438 1.664 50 30 FDEAMO S=C(NCCC[NH+]1CCOCC1)NN=Cc1ccc2ncccc2c1 ZINC000006189691 518365265 /nfs/dbraw/zinc/36/52/65/518365265.db2.gz ZARPEPSTPONEOZ-UHFFFAOYSA-N 1 1 357.483 1.755 50 30 FDEAMO CCC[C@H]1C[N@@H+](Cc2cc(C#N)n(C)c2C)C[C@@H]1NS(=O)(=O)CC ZINC000092021997 524831800 /nfs/dbraw/zinc/83/18/00/524831800.db2.gz CWFSZIMCUXTRIG-YOEHRIQHSA-N 1 1 352.504 1.745 50 30 FDEAMO O=C(c1ccccc1)C1C(=O)C(=O)N(CC[NH2+]CCO)[C@@H]1c1cccnc1 ZINC000019972721 526267879 /nfs/dbraw/zinc/26/78/79/526267879.db2.gz BYPQKOFOSXOGBE-QGZVFWFLSA-N 1 1 367.405 1.242 50 30 FDEAMO CS(=O)(=O)N1CCC[N@@H+](CCCC(=O)Nc2ccc(C#N)cc2)CC1 ZINC000244795551 571090137 /nfs/dbraw/zinc/09/01/37/571090137.db2.gz RIISOZPDCPHRLD-UHFFFAOYSA-N 1 1 364.471 1.244 50 30 FDEAMO C=C(C)CN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(CC(=C)C)c(=O)n1C ZINC000004316676 206326541 /nfs/dbraw/zinc/32/65/41/206326541.db2.gz CAMDEZHFKBSARF-CYBMUJFWSA-N 1 1 356.430 1.806 50 30 FDEAMO C#CC[N@@H+](CC(=O)N1CCN(C(=O)C2CC2)CC1)[C@@H]1CCc2ccccc21 ZINC000052846569 523285536 /nfs/dbraw/zinc/28/55/36/523285536.db2.gz DMLXXZIMPJIZCT-HXUWFJFHSA-N 1 1 365.477 1.690 50 30 FDEAMO C#CC[N@H+](CC(=O)N1CCN(C(=O)C2CC2)CC1)[C@@H]1CCc2ccccc21 ZINC000052846569 523285542 /nfs/dbraw/zinc/28/55/42/523285542.db2.gz DMLXXZIMPJIZCT-HXUWFJFHSA-N 1 1 365.477 1.690 50 30 FDEAMO C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccccc3)C2C(=O)OC)CC1 ZINC000067286663 523378690 /nfs/dbraw/zinc/37/86/90/523378690.db2.gz JTYBBOZZTPFUPD-GOSISDBHSA-N 1 1 370.453 1.271 50 30 FDEAMO C=CCc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCN(C)CC3)C2)ccc1OCC ZINC000055370581 523803243 /nfs/dbraw/zinc/80/32/43/523803243.db2.gz HLMHXCWNVXRSSY-PMACEKPBSA-N 1 1 359.514 1.606 50 30 FDEAMO C=CCN1CC[C@]2(CN(c3ncnc4nc[nH]c43)CC[N@@H+]2C)CCC1=O ZINC000091997891 534853387 /nfs/dbraw/zinc/85/33/87/534853387.db2.gz JUSQOQJJWMPCFG-SFHVURJKSA-N 1 1 355.446 1.042 50 30 FDEAMO C=CCN1CC[C@]2(CN(c3ncnc4[nH]cnc43)CC[N@H+]2C)CCC1=O ZINC000091997891 534853392 /nfs/dbraw/zinc/85/33/92/534853392.db2.gz JUSQOQJJWMPCFG-SFHVURJKSA-N 1 1 355.446 1.042 50 30 FDEAMO C=CCN1CC[C@]2(CN(c3ncnc4[nH]cnc43)CC[N@@H+]2C)CCC1=O ZINC000091997891 534853395 /nfs/dbraw/zinc/85/33/95/534853395.db2.gz JUSQOQJJWMPCFG-SFHVURJKSA-N 1 1 355.446 1.042 50 30 FDEAMO CC(C)[N@H+]1CCO[C@H](CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)C1 ZINC000097635073 535222517 /nfs/dbraw/zinc/22/25/17/535222517.db2.gz HNMYOZPETFDDMN-QGZVFWFLSA-N 1 1 357.458 1.101 50 30 FDEAMO C#CC[N@H+]1CCCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)CC1 ZINC000583652045 551382207 /nfs/dbraw/zinc/38/22/07/551382207.db2.gz YYMXLLFSULCJPT-UHFFFAOYSA-N 1 1 351.454 1.935 50 30 FDEAMO C#CC[N@@H+]1CCCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)CC1 ZINC000583652045 551382208 /nfs/dbraw/zinc/38/22/08/551382208.db2.gz YYMXLLFSULCJPT-UHFFFAOYSA-N 1 1 351.454 1.935 50 30 FDEAMO C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCO[C@@H]2CC[N@@H+](C)C[C@@H]21 ZINC000328590955 571323536 /nfs/dbraw/zinc/32/35/36/571323536.db2.gz DOWRVYOCYAIRCE-FXUDXRNXSA-N 1 1 352.479 1.841 50 30 FDEAMO C[N@H+]1CC[C@]2(CCN(C(=O)NC[C@H]3CCn4ncc(C(N)=O)c4C3)C2)C1 ZINC000330199426 795701301 /nfs/dbraw/zinc/70/13/01/795701301.db2.gz VKPMXOFNFPTFDS-UGSOOPFHSA-N 1 1 360.462 1.270 50 30 FDEAMO CC(C)[N@@H+]1CCc2c(C#N)c(NC(=O)CN3C(=O)CCC3=O)sc2C1 ZINC000004087008 518285706 /nfs/dbraw/zinc/28/57/06/518285706.db2.gz IITVKDRZXMJUJV-UHFFFAOYSA-N 1 1 360.439 1.474 50 30 FDEAMO CC(C)[N@H+]1CCc2c(C#N)c(NC(=O)CN3C(=O)CCC3=O)sc2C1 ZINC000004087008 518285712 /nfs/dbraw/zinc/28/57/12/518285712.db2.gz IITVKDRZXMJUJV-UHFFFAOYSA-N 1 1 360.439 1.474 50 30 FDEAMO C=CCN1CC[C@]2(CN(C(=O)c3ccn(CC)n3)CC[N@H+]2C)CCC1=O ZINC000091562902 524726807 /nfs/dbraw/zinc/72/68/07/524726807.db2.gz JCHABHWKSPVBNV-IBGZPJMESA-N 1 1 359.474 1.228 50 30 FDEAMO N#CCCN(CCC#N)C(=O)C[N@H+]1CCC[C@@H](C(=O)NC2CCCCC2)C1 ZINC000058223591 526452899 /nfs/dbraw/zinc/45/28/99/526452899.db2.gz NKQRBBMPNAIQMI-QGZVFWFLSA-N 1 1 373.501 1.803 50 30 FDEAMO COCC[N@H+]1CC[C@H](CNS(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000670471650 571046216 /nfs/dbraw/zinc/04/62/16/571046216.db2.gz BZMOHEPLTJLTFD-CYBMUJFWSA-N 1 1 357.863 1.458 50 30 FDEAMO C=CCOc1ccccc1C(=O)NC[C@@H]([C@@H]1CCOC1)[NH+]1CCOCC1 ZINC000047852404 206675272 /nfs/dbraw/zinc/67/52/72/206675272.db2.gz QCRVKGFSALAAMO-AEFFLSMTSA-N 1 1 360.454 1.719 50 30 FDEAMO [NH2+]=C(NOC(=O)COC(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000006627187 518379946 /nfs/dbraw/zinc/37/99/46/518379946.db2.gz FWTFCTSKXYKNRQ-UHFFFAOYSA-N 1 1 361.285 1.754 50 30 FDEAMO C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=[NH+]N3CCC(C)C)n(C)c1=O ZINC000010335203 518533352 /nfs/dbraw/zinc/53/33/52/518533352.db2.gz DHGYUNBTCNBMQF-ZDUSSCGKSA-N 1 1 358.446 1.886 50 30 FDEAMO N#Cc1ccc(S(=O)(=O)NCc2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000012993020 518647509 /nfs/dbraw/zinc/64/75/09/518647509.db2.gz FLNMZAJHLGXLOG-UHFFFAOYSA-N 1 1 371.462 1.869 50 30 FDEAMO CC[N@@H+]1CCC[C@H]1CN(CCN(C)C)S(=O)(=O)c1ccccc1C#N ZINC000058178263 522216705 /nfs/dbraw/zinc/21/67/05/522216705.db2.gz GAGGNDIAQRVNNS-KRWDZBQOSA-N 1 1 364.515 1.595 50 30 FDEAMO CC[N@H+]1CCC[C@H]1CN(CCN(C)C)S(=O)(=O)c1ccccc1C#N ZINC000058178263 522216711 /nfs/dbraw/zinc/21/67/11/522216711.db2.gz GAGGNDIAQRVNNS-KRWDZBQOSA-N 1 1 364.515 1.595 50 30 FDEAMO CN1CC[C@]2(CN(Cc3ccc(C#CCO)cc3)CC[N@H+]2C)CCC1=O ZINC000091503949 524716958 /nfs/dbraw/zinc/71/69/58/524716958.db2.gz LCIMJVOPVUNYPA-NRFANRHFSA-N 1 1 355.482 1.159 50 30 FDEAMO CN1CC[N@H+](Cc2ccc(C#CCO)cc2)C[C@@]12CCC(=O)N(C)CC2 ZINC000091503949 524716965 /nfs/dbraw/zinc/71/69/65/524716965.db2.gz LCIMJVOPVUNYPA-NRFANRHFSA-N 1 1 355.482 1.159 50 30 FDEAMO CN1CC[N@@H+](Cc2ccc(C#CCO)cc2)C[C@@]12CCC(=O)N(C)CC2 ZINC000091503949 524716976 /nfs/dbraw/zinc/71/69/76/524716976.db2.gz LCIMJVOPVUNYPA-NRFANRHFSA-N 1 1 355.482 1.159 50 30 FDEAMO CN1CC[NH+](Cc2ccc(C(=O)NCC3CCN(CC#N)CC3)cc2)CC1 ZINC000329792747 795620326 /nfs/dbraw/zinc/62/03/26/795620326.db2.gz FLMGQWWLHCAGTF-UHFFFAOYSA-N 1 1 369.513 1.399 50 30 FDEAMO N#Cc1cccnc1N1CC[NH+](CCC(=O)NCc2cccs2)CC1 ZINC000244873461 132291420 /nfs/dbraw/zinc/29/14/20/132291420.db2.gz WQUKSTZQTNLNQU-UHFFFAOYSA-N 1 1 355.467 1.843 50 30 FDEAMO C=C(C)CN1[NH+]=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(CC)c(=O)n1C ZINC000010329543 518533436 /nfs/dbraw/zinc/53/34/36/518533436.db2.gz SLSPPGZHURAVNB-UHFFFAOYSA-N 1 1 358.446 1.715 50 30 FDEAMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CC[NH+](CCO)CC4)[C@H]3C[C@@H]12 ZINC000020410623 518848615 /nfs/dbraw/zinc/84/86/15/518848615.db2.gz OIXWLFJIDUVQFO-WVXKDWSHSA-N 1 1 362.514 1.911 50 30 biogenic FDEAMO COCC[N@H+]1CC[C@H](C(=O)N2CCN(Cc3ccccc3C#N)CC2)C1 ZINC000065373855 522810168 /nfs/dbraw/zinc/81/01/68/522810168.db2.gz YLBXPXURPCVMKJ-IBGZPJMESA-N 1 1 356.470 1.171 50 30 FDEAMO N#Cc1ccc(S(=O)(=O)NCCC[N@@H+]2CCCC[C@H]2CO)c(Cl)c1 ZINC000670456104 571353947 /nfs/dbraw/zinc/35/39/47/571353947.db2.gz CIWPBDZFINRALU-AWEZNQCLSA-N 1 1 371.890 1.727 50 30 FDEAMO CS(=O)(=O)CC1CCN(C(=O)NC[C@H]2CCCC[N@H+]2C2CC2)CC1 ZINC000330216721 676679250 /nfs/dbraw/zinc/67/92/50/676679250.db2.gz NIJBDIRQYGARNZ-MRXNPFEDSA-N 1 1 357.520 1.674 50 30 FDEAMO Cc1c(NC[C@@H]([C@@H]2CCOC2)[NH+]2CCOCC2)cc(C#N)cc1[N+](=O)[O-] ZINC000040122916 208231605 /nfs/dbraw/zinc/23/16/05/208231605.db2.gz JKNKXJZBFDVFFI-QAPCUYQASA-N 1 1 360.414 1.924 50 30 FDEAMO C[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CC2)CC1 ZINC000002227251 132382822 /nfs/dbraw/zinc/38/28/22/132382822.db2.gz HDEZEHGMCZFFPV-CQSZACIVSA-N 1 1 350.426 1.267 50 30 FDEAMO C#CCN(CC=C)C(=O)[C@H]1CCC[N@H+](C2CCN(C(=O)C3CC3)CC2)C1 ZINC000015066406 518257031 /nfs/dbraw/zinc/25/70/31/518257031.db2.gz VTDZRENFKTXQSY-SFHVURJKSA-N 1 1 357.498 1.747 50 30 FDEAMO C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H]([NH3+])Cc1c[nH]cn1 ZINC000055402275 518799543 /nfs/dbraw/zinc/79/95/43/518799543.db2.gz MVGKSRMLUYZFOT-HNNXBMFYSA-N 1 1 352.398 1.544 50 30 FDEAMO CC(C)[C@H]1C[N@H+](Cc2cncn2C)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000091818231 519826975 /nfs/dbraw/zinc/82/69/75/519826975.db2.gz MRMRIBTYOPTHKF-SJORKVTESA-N 1 1 359.474 1.313 50 30 FDEAMO CC(C)[C@H]1C[N@@H+](Cc2cncn2C)C[C@@H]1NC(=O)C1(C#N)CCOCC1 ZINC000091818231 519826976 /nfs/dbraw/zinc/82/69/76/519826976.db2.gz MRMRIBTYOPTHKF-SJORKVTESA-N 1 1 359.474 1.313 50 30 FDEAMO C=CCn1ncc(C[NH+]2CCN(c3cc(-n4cccn4)ncn3)CC2)c1C ZINC000065429777 522817817 /nfs/dbraw/zinc/81/78/17/522817817.db2.gz BJKAJOWZPKDVCT-UHFFFAOYSA-N 1 1 364.457 1.675 50 30 FDEAMO COc1ccc(-c2nc(NCCC[NH+]3CCOCC3)nc(N)c2C#N)cc1 ZINC000214079876 523221348 /nfs/dbraw/zinc/22/13/48/523221348.db2.gz IRLAPJMQTNKWEQ-UHFFFAOYSA-N 1 1 368.441 1.740 50 30 FDEAMO C=CCN1CC[C@@]2(CN(C(=O)c3cnn(CC)c3)CC[N@H+]2C)CCC1=O ZINC000091872341 524803674 /nfs/dbraw/zinc/80/36/74/524803674.db2.gz WIEIWJCWXMXTAP-LJQANCHMSA-N 1 1 359.474 1.228 50 30 FDEAMO Cn1cc(C#N)cc1C(=O)N1CCC[C@@H](CCC(=O)N2CC[NH+](C)CC2)C1 ZINC000095518596 525097690 /nfs/dbraw/zinc/09/76/90/525097690.db2.gz UQZQYDLMMDTILJ-INIZCTEOSA-N 1 1 371.485 1.303 50 30 FDEAMO OCC#Cc1ccc(C[N@H+]2C[C@H]3COCC[C@@]3(O)[C@@H]3COCC[C@@H]32)s1 ZINC000299795387 527519617 /nfs/dbraw/zinc/51/96/17/527519617.db2.gz LZSBMNCNRSPKLL-VLQPXKRTSA-N 1 1 363.479 1.080 50 30 FDEAMO COCCN1CC[C@]2(CN(c3cc(C#N)ccn3)CC[N@H+]2C)CCC1=O ZINC000095355810 536879736 /nfs/dbraw/zinc/87/97/36/536879736.db2.gz DPSYZDNPSZYJFK-IBGZPJMESA-N 1 1 357.458 1.103 50 30 FDEAMO C=CCOc1ccccc1C(=O)NC[C@H]([C@@H]1CCOC1)[NH+]1CCOCC1 ZINC000047852406 570931423 /nfs/dbraw/zinc/93/14/23/570931423.db2.gz QCRVKGFSALAAMO-SJLPKXTDSA-N 1 1 360.454 1.719 50 30 FDEAMO CC(C)C[N@@H+]1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H]1CCO ZINC000952982287 960296640 /nfs/dbraw/zinc/29/66/40/960296640.db2.gz WHXSJDUVIJOEOP-INIZCTEOSA-N 1 1 351.472 1.272 50 30 FDEAMO CC(C)C[N@H+]1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@@H]1CCO ZINC000952982287 960296646 /nfs/dbraw/zinc/29/66/46/960296646.db2.gz WHXSJDUVIJOEOP-INIZCTEOSA-N 1 1 351.472 1.272 50 30 FDEAMO CCN1CC[C@]2(CN(C(=O)c3ccccc3C#N)CC[N@H+]2C)CCC1=O ZINC000095375095 209037488 /nfs/dbraw/zinc/03/74/88/209037488.db2.gz RUPOHHXBMSWVHN-FQEVSTJZSA-N 1 1 354.454 1.717 50 30 FDEAMO N#Cc1cc([N+](=O)[O-])ccc1NCCC[NH+]1CCN(c2ncccn2)CC1 ZINC000012521673 518618679 /nfs/dbraw/zinc/61/86/79/518618679.db2.gz MCQRDILDXNQFBB-UHFFFAOYSA-N 1 1 367.413 1.881 50 30 FDEAMO [NH2+]=C(NOC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 ZINC000013518815 518659177 /nfs/dbraw/zinc/65/91/77/518659177.db2.gz QFGYLUZOUSWCCL-UHFFFAOYSA-N 1 1 357.753 1.800 50 30 FDEAMO N#Cc1cc(C[NH+]2CCC3(CC2)c2[nH]cnc2CCN3C(=O)C2CC2)c[nH]1 ZINC000091425275 524700712 /nfs/dbraw/zinc/70/07/12/524700712.db2.gz ZLDVMDACFAEHKG-UHFFFAOYSA-N 1 1 364.453 1.895 50 30 FDEAMO N#Cc1ccc(OC[C@@H](O)C[N@H+]2CCCC[C@H]2C(=O)N2CCOCC2)cc1 ZINC000263884540 537127384 /nfs/dbraw/zinc/12/73/84/537127384.db2.gz OFIMDRHNXDKVKY-HKUYNNGSSA-N 1 1 373.453 1.011 50 30 FDEAMO N#Cc1ccc(S(=O)(=O)NCCC[N@@H+]2CCC[C@@H](CO)C2)c(Cl)c1 ZINC000670455583 571354039 /nfs/dbraw/zinc/35/40/39/571354039.db2.gz DNFKEKDGGDKDCX-CQSZACIVSA-N 1 1 371.890 1.584 50 30 FDEAMO Cc1nc[nH]c1C(=O)NC[C@@H]1CCC[N@@H+](Cc2ccc(C#CCO)cc2)C1 ZINC000828644214 924919494 /nfs/dbraw/zinc/91/94/94/924919494.db2.gz JCGYDOYLAOPNTB-IBGZPJMESA-N 1 1 366.465 1.704 50 30 FDEAMO COCC[N@H+]1CCC[C@H](C(=O)N2CCN(c3ccc(C#N)cc3)CC2)C1 ZINC000097797756 132231105 /nfs/dbraw/zinc/23/11/05/132231105.db2.gz RYQSRCBKAWVGAQ-SFHVURJKSA-N 1 1 356.470 1.565 50 30 FDEAMO CN1CC[NH+](C[C@@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)CC1 ZINC000367661612 260074267 /nfs/dbraw/zinc/07/42/67/260074267.db2.gz RVEUBIJSESKFGV-INIZCTEOSA-N 1 1 362.499 1.206 50 30 FDEAMO CC#CC(=O)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020536645 518853285 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C#CCC[NH+]1CCN(C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)CC1 ZINC000058190656 221104432 /nfs/dbraw/zinc/10/44/32/221104432.db2.gz GQSJSNAXDJPAEG-UHFFFAOYSA-N 1 1 364.453 1.318 50 30 FDEAMO C=CCN1CC[C@@]2(CN(c3ncnc4nc[nH]c43)CC[N@@H+]2C)CCC1=O ZINC000107420080 132373454 /nfs/dbraw/zinc/37/34/54/132373454.db2.gz JUSQOQJJWMPCFG-GOSISDBHSA-N 1 1 355.446 1.042 50 30 FDEAMO C=CCN1CC[C@@]2(CN(c3ncnc4[nH]cnc43)CC[N@H+]2C)CCC1=O ZINC000107420080 132373455 /nfs/dbraw/zinc/37/34/55/132373455.db2.gz JUSQOQJJWMPCFG-GOSISDBHSA-N 1 1 355.446 1.042 50 30 FDEAMO C=CCN1CC[C@@]2(CN(c3ncnc4[nH]cnc43)CC[N@@H+]2C)CCC1=O ZINC000107420080 132373456 /nfs/dbraw/zinc/37/34/56/132373456.db2.gz JUSQOQJJWMPCFG-GOSISDBHSA-N 1 1 355.446 1.042 50 30 FDEAMO CN1CC[NH+](C[C@H]2CCCN(S(=O)(=O)c3ccccc3C#N)C2)CC1 ZINC000367661613 260074215 /nfs/dbraw/zinc/07/42/15/260074215.db2.gz RVEUBIJSESKFGV-MRXNPFEDSA-N 1 1 362.499 1.206 50 30 FDEAMO Cc1cc(N2C[C@H](CO)[C@H](C[N@@H+]3CCCN(C)CC3)C2)nc(C)c1C#N ZINC000091452670 524707939 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FDEAMO C[C@@H]1CCC[C@H](C)[N@@H+]1CC(=O)N1CCN(c2ccc(C#N)cc2)C(=O)C1 ZINC000082097004 132194665 /nfs/dbraw/zinc/19/46/65/132194665.db2.gz QAIDNSKOGAUMLB-IYBDPMFKSA-N 1 1 354.454 1.996 50 30 FDEAMO C=CC[NH+]1CCN(c2ncnc3c2CCN(C(=O)c2cccnc2)C3)CC1 ZINC000071497591 132302585 /nfs/dbraw/zinc/30/25/85/132302585.db2.gz RYVKFWDSQYPUDE-UHFFFAOYSA-N 1 1 364.453 1.378 50 30 FDEAMO COCCNC(=O)[C@@H]1CCC[N@H+](C2CCN(c3ncccc3C#N)CC2)C1 ZINC000071589771 136139434 /nfs/dbraw/zinc/13/94/34/136139434.db2.gz XWGYAFADISBJQD-QGZVFWFLSA-N 1 1 371.485 1.397 50 30 FDEAMO CCC[N@H+]1CC[C@H](CNC(=O)N2CCN(c3ncccc3C#N)CC2)C1 ZINC000097174641 172327139 /nfs/dbraw/zinc/32/71/39/172327139.db2.gz NGUKXLIBZHBWNK-MRXNPFEDSA-N 1 1 356.474 1.517 50 30 FDEAMO Cc1cccc2c1NC(=O)C2=NNC(=S)NCCC[NH+]1CCOCC1 ZINC000008286928 518466993 /nfs/dbraw/zinc/46/69/93/518466993.db2.gz IEFVFSAWRWKMNN-UHFFFAOYSA-N 1 1 361.471 1.487 50 30 FDEAMO Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC[C@H](C(C)C)[NH+]1CCOCC1 ZINC000023182165 518935667 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FDEAMO C=CCNC(=O)C[N@H+]1CCC[C@]2(CCC(=O)N(CCc3ccccn3)C2)C1 ZINC000077378702 518888761 /nfs/dbraw/zinc/88/87/61/518888761.db2.gz GTMAVWPTCIWGCV-NRFANRHFSA-N 1 1 370.497 1.631 50 30 FDEAMO C=CCNC(=O)NC(=O)C[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015043126 518906746 /nfs/dbraw/zinc/90/67/46/518906746.db2.gz NLYLJFQWIZQWDP-UHFFFAOYSA-N 1 1 360.414 1.055 50 30 FDEAMO C=CCN1CC[C@@]2(CN(C(=O)CCc3cn[nH]c3)CC[N@@H+]2C)CCC1=O ZINC000091933045 524813771 /nfs/dbraw/zinc/81/37/71/524813771.db2.gz HFUFFLYUGPTQBC-LJQANCHMSA-N 1 1 359.474 1.054 50 30 FDEAMO C=CC[N@H+]1CCC[C@H]1C(=O)N1CCC(CNC(=O)Cc2cccnc2)CC1 ZINC000952961130 960245408 /nfs/dbraw/zinc/24/54/08/960245408.db2.gz NDJVDXYNPAJPHY-IBGZPJMESA-N 1 1 370.497 1.629 50 30 FDEAMO Cc1cc(=O)n2c3ccccc3n(C[C@@H](O)C[NH+]3CCOCC3)c2c1C#N ZINC000020481490 220329783 /nfs/dbraw/zinc/32/97/83/220329783.db2.gz KFGWRNFKYNDNAM-HNNXBMFYSA-N 1 1 366.421 1.127 50 30 FDEAMO C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1CC(C)(C)C[NH+]1CCOCC1 ZINC000082155951 132197319 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COCC[N@H+]1CCC[C@H](NS(=O)(=O)c2ccc(C#N)c(Cl)c2)C1 ZINC000078532981 523600377 /nfs/dbraw/zinc/60/03/77/523600377.db2.gz RLDTYYVZLWVXIO-ZDUSSCGKSA-N 1 1 357.863 1.601 50 30 FDEAMO CS(=O)(=O)CC1CCN(C(=O)NC[C@@H]2CCCC[N@H+]2C2CC2)CC1 ZINC000330216720 676679176 /nfs/dbraw/zinc/67/91/76/676679176.db2.gz NIJBDIRQYGARNZ-INIZCTEOSA-N 1 1 357.520 1.674 50 30 FDEAMO C[N@H+]1CCN(c2nc3c(cc2C#N)CCCC3)C[C@@]12CCNC(=O)CC2 ZINC000826773299 924323169 /nfs/dbraw/zinc/32/31/69/924323169.db2.gz GPCJNQVISPSMLV-HXUWFJFHSA-N 1 1 353.470 1.623 50 30 FDEAMO N#Cc1ccnc(N2CC[NH+](Cc3cc4c(cc3O)OCCO4)CC2)c1 ZINC000089884776 132200240 /nfs/dbraw/zinc/20/02/40/132200240.db2.gz TYRLODYLKQOLJX-UHFFFAOYSA-N 1 1 352.394 1.752 50 30 FDEAMO C=CC[NH2+]Cc1cccc(OC[C@H](O)CN2CCC(C(=O)OC)CC2)c1 ZINC000012453510 263370472 /nfs/dbraw/zinc/37/04/72/263370472.db2.gz DQZHUQFJCCMECO-GOSISDBHSA-N 1 1 362.470 1.587 50 30 FDEAMO C#CCC[NH+]1CCN(C(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)CC1 ZINC000058330992 518249276 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