smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)[C@@]13CC[C@@H](C)[C@H](C)[C@H]1[C@@H](C2)[N@H+](CC1CC1)CC3 ZINC000040701141 213372135 /nfs/dbraw/zinc/37/21/35/213372135.db2.gz LYLOSLVGPAKACS-OCAABVOHSA-N 1 1 339.523 4.656 1 0 EJAFMO C[C@@H]1CC[C@]23CC[N@@H+](CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@@H]3[C@H]1C ZINC000040461332 213308073 /nfs/dbraw/zinc/30/80/73/213308073.db2.gz LMMXKLDSSHMZCB-OCAABVOHSA-N 1 1 339.523 4.743 1 0 EJAFMO C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCC[N@H+]3CCCC[C@H]3C)[C@@H]12 ZINC000028014126 202163635 /nfs/dbraw/zinc/16/36/35/202163635.db2.gz ADHSKYZRIOAFEG-UOUVBWGTSA-N 1 1 347.543 4.645 1 0 EJAFMO CC[C@H]1CCCC[N@H+]1CCCC(O)(c1ccccc1)c1ccccc1 ZINC000029554467 202189620 /nfs/dbraw/zinc/18/96/20/202189620.db2.gz SONPPSJZVAYQBU-QFIPXVFZSA-N 1 1 337.507 4.967 1 0 EJAFMO CCC[C@@H](c1ccccc1)[N@@H+]1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 ZINC000022941608 212337270 /nfs/dbraw/zinc/33/72/70/212337270.db2.gz HJBNEXUPHCOXDH-UFYCRDLUSA-N 1 1 328.887 4.956 1 0 EJAFMO CCC[C@@H](c1ccccc1)[N@H+]1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 ZINC000022941608 212337271 /nfs/dbraw/zinc/33/72/71/212337271.db2.gz HJBNEXUPHCOXDH-UFYCRDLUSA-N 1 1 328.887 4.956 1 0 EJAFMO c1ccc(COc2ccc3c(c2)CC[N@@H+](C2CCCCC2)CC3)cc1 ZINC000103244675 204069282 /nfs/dbraw/zinc/06/92/82/204069282.db2.gz KWXWOWYXTUGOEM-UHFFFAOYSA-N 1 1 335.491 4.999 1 0 EJAFMO COc1ccc2c(c1)[C@@]13CC[C@@H](C)C[C@@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000169361973 533291666 /nfs/dbraw/zinc/29/16/66/533291666.db2.gz SXJAZXXHMTXUEE-LSUGYDDCSA-N 1 1 339.523 4.800 1 0 EJAFMO Oc1cccc([C@@]23CC[C@@H](C2)[N@@H+](CCc2cccc(Cl)c2)CC3)c1 ZINC000169314227 226240934 /nfs/dbraw/zinc/24/09/34/226240934.db2.gz PRBGTKGBELJOPA-PZJWPPBQSA-N 1 1 341.882 4.784 1 0 EJAFMO Oc1cccc([C@@]23CCC[C@@H](C2)[N@@H+](C/C=C\c2ccccc2)CC3)c1 ZINC000066074346 215006778 /nfs/dbraw/zinc/00/67/78/215006778.db2.gz ZWHGAGOYWHEALB-BDVPDHEMSA-N 1 1 333.475 4.992 1 0 EJAFMO c1ccc(COc2ccc3c(c2)CC[N@H+](Cc2ccccc2)CC3)cc1 ZINC000103244666 219274246 /nfs/dbraw/zinc/27/42/46/219274246.db2.gz VVUUNMWXRIBMQT-UHFFFAOYSA-N 1 1 343.470 4.866 1 0 EJAFMO Nc1c2c([nH+]c3c1[C@@H](c1ccccc1)c1ccc(O)cc1O3)CCCC2 ZINC000103268673 219280181 /nfs/dbraw/zinc/28/01/81/219280181.db2.gz IRGHBZVIUGAUPQ-IBGZPJMESA-N 1 1 344.414 4.534 1 0 EJAFMO C[C@H]1[C@@H]2CC[C@@H](c3ccccc3)C[N@H+]2CC[C@@]1(C)c1cccc(O)c1 ZINC000035075191 213006756 /nfs/dbraw/zinc/00/67/56/213006756.db2.gz RBPDWVPVDMDPMQ-WTYSZDEDSA-N 1 1 335.491 4.938 1 0 EJAFMO C[C@H]1C[N@H+]2C[C@H](c3ccccc3)CC[C@@H]2C[C@@]1(C)c1cccc(O)c1 ZINC000034999996 213004133 /nfs/dbraw/zinc/00/41/33/213004133.db2.gz RGXBTFPNFYCKOY-ICGULJKJSA-N 1 1 335.491 4.938 1 0 EJAFMO C[C@H]1CCC[N@@H+](Cc2coc(-c3ccc(Cl)cc3Cl)n2)C1 ZINC000072101381 216007987 /nfs/dbraw/zinc/00/79/87/216007987.db2.gz VXRZXKFNHLHAPB-NSHDSACASA-N 1 1 325.239 4.880 1 0 EJAFMO C[N@H+]1CCC[C@@H]1[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1 ZINC000035273596 202294143 /nfs/dbraw/zinc/29/41/43/202294143.db2.gz DFCLHAWGKPEFIX-AABGKKOBSA-N 1 1 331.525 4.646 1 0 EJAFMO Cc1ccc([C@H](N)[C@@H]2CC[N@@H+]2C(c2ccccc2)c2ccccc2)cc1 ZINC000022941561 212337450 /nfs/dbraw/zinc/33/74/50/212337450.db2.gz RKLNXNIBPFCLCX-GOTSBHOMSA-N 1 1 342.486 4.859 1 0 EJAFMO Cc1ccc([C@H](N)[C@@H]2CC[N@H+]2C(c2ccccc2)c2ccccc2)cc1 ZINC000022941561 212337453 /nfs/dbraw/zinc/33/74/53/212337453.db2.gz RKLNXNIBPFCLCX-GOTSBHOMSA-N 1 1 342.486 4.859 1 0 EJAFMO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1[nH]cc[nH+]1 ZINC000118922599 221204537 /nfs/dbraw/zinc/20/45/37/221204537.db2.gz KSFRRPAHIDJCHM-UMWWKMARSA-N 1 1 340.511 4.817 1 0 EJAFMO Cc1ccc2c(c1)C(C)(C)[C@H]1CC[N@@H+]3Cc4ccccc4C[C@H]3[C@H]1N2 ZINC000026731102 202147786 /nfs/dbraw/zinc/14/77/86/202147786.db2.gz BRTLEVLABXVZDI-NYVOZVTQSA-N 1 1 332.491 4.514 1 0 EJAFMO COc1cc(F)cc2c1nc(C)c1c(C)[nH+]c(-c3ccccc3C)n12 ZINC000073159095 216358284 /nfs/dbraw/zinc/35/82/84/216358284.db2.gz VVBTTWHJRZWRPW-UHFFFAOYSA-N 1 1 335.382 4.622 1 0 EJAFMO C[C@@H](Nc1[nH+]cnc2[nH]c(-c3ccc(O)cc3)cc21)c1ccc(F)cc1 ZINC000073196516 216362149 /nfs/dbraw/zinc/36/21/49/216362149.db2.gz UCXVUMLWJCEREU-GFCCVEGCSA-N 1 1 348.381 4.643 1 0 EJAFMO CCc1ccc([C@H](O[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccccc2)cc1 ZINC000103270935 219280026 /nfs/dbraw/zinc/28/00/26/219280026.db2.gz UMUSLRLIVUOUJJ-WZYRSQIMSA-N 1 1 335.491 4.980 1 0 EJAFMO Cc1cccc([C@H](O[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccc(F)cc2)c1 ZINC000103270921 219280403 /nfs/dbraw/zinc/28/04/03/219280403.db2.gz SGOBSDZEJZRANP-CLAROIROSA-N 1 1 339.454 4.865 1 0 EJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@@H](c1ccc(F)cc1)c1cccc(F)c1)C2 ZINC000103271724 219279737 /nfs/dbraw/zinc/27/97/37/219279737.db2.gz MIJCRUAXIVIMFX-BQJUDKOJSA-N 1 1 343.417 4.696 1 0 EJAFMO CC(C)=CC[C@]12CC[N@@H+](C)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000040379041 213293208 /nfs/dbraw/zinc/29/32/08/213293208.db2.gz HBBVMHZVPPQVSO-DHIUTWEWSA-N 1 1 332.491 4.963 1 0 EJAFMO CC(C)=CC[C@]12CC[N@H+](C)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000040379041 213293211 /nfs/dbraw/zinc/29/32/11/213293211.db2.gz HBBVMHZVPPQVSO-DHIUTWEWSA-N 1 1 332.491 4.963 1 0 EJAFMO Cc1ccc(-c2ccc3cc(CC[N@@H+]4CCC[C@H]4C)ccc3n2)c(C)n1 ZINC000038894426 213229924 /nfs/dbraw/zinc/22/99/24/213229924.db2.gz JOIFHKHDGMJBSY-QGZVFWFLSA-N 1 1 345.490 4.940 1 0 EJAFMO Cc1c(OCC(C)C)cc[nH+]c1CCc1nc2ccccc2s1 ZINC000027428351 202154582 /nfs/dbraw/zinc/15/45/82/202154582.db2.gz LMQFGKAQGVBMFU-UHFFFAOYSA-N 1 1 326.465 4.820 1 0 EJAFMO C[C@H]1[C@@H]2Cc3ccc(Nc4cc[nH+]cc4)cc3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000027980087 202162403 /nfs/dbraw/zinc/16/24/03/202162403.db2.gz KSTUAFOFLCIWRV-GMWOSMDTSA-N 1 1 347.506 4.759 1 0 EJAFMO C[C@H]1[C@@H]2Cc3ccc(Nc4ccncc4)cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000027980087 202162406 /nfs/dbraw/zinc/16/24/06/202162406.db2.gz KSTUAFOFLCIWRV-GMWOSMDTSA-N 1 1 347.506 4.759 1 0 EJAFMO C[C@H]1[C@@H]2Cc3ccc(Nc4ccncc4)cc3[C@@]1(C)CC[N@H+]2CC1CC1 ZINC000027980087 202162410 /nfs/dbraw/zinc/16/24/10/202162410.db2.gz KSTUAFOFLCIWRV-GMWOSMDTSA-N 1 1 347.506 4.759 1 0 EJAFMO C[C@H]1C[N@H+]2C[C@@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1 ZINC000035075160 213006672 /nfs/dbraw/zinc/00/66/72/213006672.db2.gz RGXBTFPNFYCKOY-RAKJYXHLSA-N 1 1 335.491 4.938 1 0 EJAFMO CC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1CCC[NH+](C)C ZINC000072126016 216018407 /nfs/dbraw/zinc/01/84/07/216018407.db2.gz MLJJLSUFQVBLMB-HXUWFJFHSA-N 1 1 341.886 4.747 1 0 EJAFMO C[C@@H](Nc1[nH+]cnc2[nH]c(-c3ccc(F)cc3)cc21)c1ccccc1 ZINC000073167608 216359701 /nfs/dbraw/zinc/35/97/01/216359701.db2.gz UFNUUMYNCMMYIR-CYBMUJFWSA-N 1 1 332.382 4.937 1 0 EJAFMO Cc1cccc([C@H](N)[C@@H]2CC[N@@H+]2C(c2ccccc2)c2ccccc2)c1 ZINC000022941685 212337977 /nfs/dbraw/zinc/33/79/77/212337977.db2.gz LUWGCYQSRWNWDN-GOTSBHOMSA-N 1 1 342.486 4.859 1 0 EJAFMO Cc1cccc([C@H](N)[C@@H]2CC[N@H+]2C(c2ccccc2)c2ccccc2)c1 ZINC000022941685 212337981 /nfs/dbraw/zinc/33/79/81/212337981.db2.gz LUWGCYQSRWNWDN-GOTSBHOMSA-N 1 1 342.486 4.859 1 0 EJAFMO CCC[C@H](c1ccccc1)[N@@H+]1CC[C@H]1[C@H](N)c1cccc(Cl)c1 ZINC000022941611 212337569 /nfs/dbraw/zinc/33/75/69/212337569.db2.gz HJBNEXUPHCOXDH-HSALFYBXSA-N 1 1 328.887 4.956 1 0 EJAFMO CCC[C@H](c1ccccc1)[N@H+]1CC[C@H]1[C@H](N)c1cccc(Cl)c1 ZINC000022941611 212337573 /nfs/dbraw/zinc/33/75/73/212337573.db2.gz HJBNEXUPHCOXDH-HSALFYBXSA-N 1 1 328.887 4.956 1 0 EJAFMO CCC[C@@H](c1ccccc1)[N@@H+]1CC[C@H]1[C@H](N)c1cccc(Cl)c1 ZINC000022941614 212337498 /nfs/dbraw/zinc/33/74/98/212337498.db2.gz HJBNEXUPHCOXDH-SLFFLAALSA-N 1 1 328.887 4.956 1 0 EJAFMO CCC[C@@H](c1ccccc1)[N@H+]1CC[C@H]1[C@H](N)c1cccc(Cl)c1 ZINC000022941614 212337500 /nfs/dbraw/zinc/33/75/00/212337500.db2.gz HJBNEXUPHCOXDH-SLFFLAALSA-N 1 1 328.887 4.956 1 0 EJAFMO C[C@H]1CC[C@]23CC[N@@H+](CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@@H]3[C@H]1C ZINC000040461333 213308359 /nfs/dbraw/zinc/30/83/59/213308359.db2.gz LMMXKLDSSHMZCB-OTGDXRKGSA-N 1 1 339.523 4.743 1 0 EJAFMO Clc1ccc(C2=CC[N@@H+](CCCCc3ccncc3)CC2)cc1 ZINC000026673969 202146953 /nfs/dbraw/zinc/14/69/53/202146953.db2.gz QSHYUCHOHNOYKS-UHFFFAOYSA-N 1 1 326.871 4.847 1 0 EJAFMO c1ccc([C@H]2N3CCc4c5ccccc5[nH]c4[C@H]3[C@@H]3CCCC[N@@H+]32)cc1 ZINC000031829940 202210660 /nfs/dbraw/zinc/21/06/60/202210660.db2.gz IVCBTXQYHREPNE-MDNUFGMLSA-N 1 1 343.474 4.634 1 0 EJAFMO C[C@@H]1CCC[N@@H+](Cc2coc(-c3ccc(Cl)cc3Cl)n2)C1 ZINC000072101380 216008200 /nfs/dbraw/zinc/00/82/00/216008200.db2.gz VXRZXKFNHLHAPB-LLVKDONJSA-N 1 1 325.239 4.880 1 0 EJAFMO C[N@H+]1CCC[C@@H]1[C@@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1 ZINC000035273585 202293421 /nfs/dbraw/zinc/29/34/21/202293421.db2.gz DFCLHAWGKPEFIX-HSALFYBXSA-N 1 1 331.525 4.646 1 0 EJAFMO COc1ccc(-c2cc3c(nc[nH+]c3N[C@H](C)c3ccccc3)[nH]2)cc1 ZINC000073388059 201177076 /nfs/dbraw/zinc/17/70/76/201177076.db2.gz DGXVGHDUNRFLDB-CQSZACIVSA-N 1 1 344.418 4.807 1 0 EJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@@H](c1ccccc1)c1cccc(F)c1)C2 ZINC000103258429 204069807 /nfs/dbraw/zinc/06/98/07/204069807.db2.gz MENSMDAKMYEQCK-BQJUDKOJSA-N 1 1 325.427 4.557 1 0 EJAFMO COc1ccc2cc(-c3n[nH]cc3C[N@H+]3C[C@H]4C[C@@H]3CCC4)ccc2c1 ZINC000012430703 211378459 /nfs/dbraw/zinc/37/84/59/211378459.db2.gz FNSSPPXCRYEEGG-QRWLVFNGSA-N 1 1 347.462 4.613 3 0 EJAFMO CCC[N@@H+](CCc1ccccc1)[C@@H]1CCc2ccc3[nH]ccc3c2C1 ZINC000013741739 581094189 /nfs/dbraw/zinc/09/41/89/581094189.db2.gz WUEDXQPULXUQHI-HXUWFJFHSA-N 1 1 332.491 4.980 1 0 EJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@@H](c1ccccc1)c1ccc(F)c(F)c1)C2 ZINC000103258431 219278271 /nfs/dbraw/zinc/27/82/71/219278271.db2.gz JBEBJQXFPAMUCH-OOSNJVJTSA-N 1 1 343.417 4.696 1 0 EJAFMO Cc1cccc([C@@H](O[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccc(F)cc2)c1 ZINC000103270923 219280686 /nfs/dbraw/zinc/28/06/86/219280686.db2.gz SGOBSDZEJZRANP-CBPXPLCBSA-N 1 1 339.454 4.865 1 0 EJAFMO Clc1ccc2[nH]c3c(c2c1)CC[N@H+](CCCCc1ccncc1)C3 ZINC000040465323 213309089 /nfs/dbraw/zinc/30/90/89/213309089.db2.gz LKTYBAIIFWTATO-UHFFFAOYSA-N 1 1 339.870 4.597 1 0 EJAFMO Clc1ccc2[nH]c3c(c2c1)CC[N@@H+](CCCCc1ccncc1)C3 ZINC000040465323 213309092 /nfs/dbraw/zinc/30/90/92/213309092.db2.gz LKTYBAIIFWTATO-UHFFFAOYSA-N 1 1 339.870 4.597 1 0 EJAFMO CC[C@H]1CCC[C@]23CC[N@@H+](CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]13 ZINC000026668885 202146886 /nfs/dbraw/zinc/14/68/86/202146886.db2.gz QWQKLVIKUXAYET-VAFVZNMKSA-N 1 1 339.523 4.800 1 0 EJAFMO CC(C)=CC[C@@]12CC[N@@H+](C)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000034997915 213004031 /nfs/dbraw/zinc/00/40/31/213004031.db2.gz HBBVMHZVPPQVSO-PKTZIBPZSA-N 1 1 332.491 4.963 1 0 EJAFMO CC(C)=CC[C@@]12CC[N@H+](C)[C@@H]1N(Cc1ccccc1)c1ccccc12 ZINC000034997915 213004034 /nfs/dbraw/zinc/00/40/34/213004034.db2.gz HBBVMHZVPPQVSO-PKTZIBPZSA-N 1 1 332.491 4.963 1 0 EJAFMO CC1=Nc2ccccc2[C@@H](c2ccccc2)N1CC[NH+]1CCCCC1 ZINC000072123286 216014752 /nfs/dbraw/zinc/01/47/52/216014752.db2.gz SPBRHITZBQNEJB-JOCHJYFZSA-N 1 1 333.479 4.627 1 0 EJAFMO CC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1CCC[NH+](C)C ZINC000072126015 216017582 /nfs/dbraw/zinc/01/75/82/216017582.db2.gz MLJJLSUFQVBLMB-FQEVSTJZSA-N 1 1 341.886 4.747 1 0 EJAFMO C[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CC[N@H+]2CCc1ccccc1 ZINC000028710331 212633111 /nfs/dbraw/zinc/63/31/11/212633111.db2.gz FJRARMQVERMSNJ-YFXJRYMSSA-N 1 1 335.491 4.767 1 0 EJAFMO Cc1ccccc1[C@@H](C)Nc1[nH+]cnc2[nH]c(-c3ccc(O)cc3)cc21 ZINC000073162814 216359540 /nfs/dbraw/zinc/35/95/40/216359540.db2.gz PBLLZMVBSNNOCF-CQSZACIVSA-N 1 1 344.418 4.812 1 0 EJAFMO CCOc1cccc(-c2nc(C[N@H+]3CC[C@H]4CCCC[C@@H]4C3)co2)c1 ZINC000072184783 203183611 /nfs/dbraw/zinc/18/36/11/203183611.db2.gz VJYLSDBMOANOHT-SJLPKXTDSA-N 1 1 340.467 4.752 1 0 EJAFMO CC[C@H]1CCC[C@]23CC[N@@H+](CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@H]13 ZINC000040701121 213372142 /nfs/dbraw/zinc/37/21/42/213372142.db2.gz QWQKLVIKUXAYET-DWJNZPNVSA-N 1 1 339.523 4.800 1 0 EJAFMO C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3/C(=C/C[C@H]3CCC[C@H](C)[N@H+]3C)[C@@H]12 ZINC000028360330 202170378 /nfs/dbraw/zinc/17/03/78/202170378.db2.gz SVFAJETUQHWCFK-BUFPSGLVSA-N 1 1 345.527 4.564 1 0 EJAFMO C[N@H+]1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1cccc(O)c1-3 ZINC000029041612 202180368 /nfs/dbraw/zinc/18/03/68/202180368.db2.gz HQCQVUAWYQYIHX-HXUWFJFHSA-N 1 1 343.426 4.517 1 0 EJAFMO C[N@H+]1CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1 ZINC000035274169 213016308 /nfs/dbraw/zinc/01/63/08/213016308.db2.gz DFCLHAWGKPEFIX-ZCNNSNEGSA-N 1 1 331.525 4.646 1 0 EJAFMO C[C@@H](Nc1[nH+]cnc2[nH]c(-c3ccccc3)cc21)c1ccc(F)cc1 ZINC000073196910 203259447 /nfs/dbraw/zinc/25/94/47/203259447.db2.gz DZDYJTGGGDWVDJ-CYBMUJFWSA-N 1 1 332.382 4.937 1 0 EJAFMO CCc1ccc([C@@H](O[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)c2ccccc2)cc1 ZINC000103270936 219279913 /nfs/dbraw/zinc/27/99/13/219279913.db2.gz UMUSLRLIVUOUJJ-AFXVXQJMSA-N 1 1 335.491 4.980 1 0 EJAFMO CCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)[N@@H+](CCC)CC3 ZINC000040916834 213399111 /nfs/dbraw/zinc/39/91/11/213399111.db2.gz PSFOXKHONDMYHK-LJQANCHMSA-N 1 1 349.474 4.924 1 0 in-vivo EJAFMO CC[C@@H]1CCC[C@]23CC[N@@H+](CC4CCC4)[C@H](Cc4ccc(O)cc42)[C@H]13 ZINC000040663068 213367107 /nfs/dbraw/zinc/36/71/07/213367107.db2.gz 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SUEMHKHYAQQSNY-INIZCTEOSA-N 1 1 349.931 4.785 1 0 EJAFMO C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@@H]3CCC(C)(C)[N@H+]3C)[C@@H]12 ZINC000028347058 202170713 /nfs/dbraw/zinc/17/07/13/202170713.db2.gz GGJSWQALDWFCMN-BCNVYZLRSA-N 1 1 347.543 4.643 1 0 EJAFMO Clc1ccc([C@@H]2[NH2+]Cc3c(Cl)cccc3-n3cccc32)cc1 ZINC000028464423 202171487 /nfs/dbraw/zinc/17/14/87/202171487.db2.gz ZJRMVKOXIGCYDQ-SFHVURJKSA-N 1 1 329.230 4.977 1 0 EJAFMO Fc1c(F)c(F)c([C@@H]2C[N@H+]3CCC[C@@H]3c3ccccc32)c(F)c1F ZINC000029235743 202183487 /nfs/dbraw/zinc/18/34/87/202183487.db2.gz WWPPRIFZHGLNFP-VXGBXAGGSA-N 1 1 339.307 4.665 1 0 EJAFMO CCCC[N@@H+](Cc1coc(-c2ccc(O)cc2)n1)Cc1ccccc1 ZINC000072102848 216008095 /nfs/dbraw/zinc/00/80/95/216008095.db2.gz XWXPSMCTWMBLDR-UHFFFAOYSA-N 1 1 336.435 4.850 1 0 EJAFMO c1ccc2[nH]c(Nc3ccc(Nc4[nH]c5ccccc5[nH+]4)cc3)nc2c1 ZINC000034346491 202272744 /nfs/dbraw/zinc/27/27/44/202272744.db2.gz MOWJLIRPLBUMJZ-UHFFFAOYSA-N 1 1 340.390 4.926 1 0 EJAFMO CCCC(=O)Nc1cccc2c1-c1cccc3c1[C@@H](C2)[N@@H+](CCC)CC3 ZINC000072178424 216066110 /nfs/dbraw/zinc/06/61/10/216066110.db2.gz PYWGTMQDLFOTAB-HXUWFJFHSA-N 1 1 348.490 4.958 1 0 EJAFMO Cc1cccc(-c2nc(C[NH2+]Cc3ccc(C(F)(F)F)cc3)co2)c1 ZINC000072182791 216067480 /nfs/dbraw/zinc/06/74/80/216067480.db2.gz BSSSJMAHJAYRBW-UHFFFAOYSA-N 1 1 346.352 4.959 1 0 EJAFMO COc1ccc(C[NH2+][C@@H](c2ccc(Cl)cc2)c2cccnc2)cc1 ZINC000072185075 216067693 /nfs/dbraw/zinc/06/76/93/216067693.db2.gz ZLHQYVFKLRJFQE-FQEVSTJZSA-N 1 1 338.838 4.623 1 0 EJAFMO C[C@@H](Nc1[nH+]cnc2[nH]c(-c3ccc(O)cc3)cc21)c1cccc(F)c1 ZINC000073162820 216359165 /nfs/dbraw/zinc/35/91/65/216359165.db2.gz OBFXMZKLWIDMSG-GFCCVEGCSA-N 1 1 348.381 4.643 1 0 EJAFMO CCC[C@H](c1ccccc1)[N@@H+]1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 ZINC000022941605 212338034 /nfs/dbraw/zinc/33/80/34/212338034.db2.gz HJBNEXUPHCOXDH-AABGKKOBSA-N 1 1 328.887 4.956 1 0 EJAFMO CCC[C@H](c1ccccc1)[N@H+]1CC[C@H]1[C@@H](N)c1cccc(Cl)c1 ZINC000022941605 212338038 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Clc1ccc(CC[NH2+][C@@H]2CCCC[C@@H]2N2CCCC2)cc1Cl ZINC000019365786 212021112 /nfs/dbraw/zinc/02/11/12/212021112.db2.gz NREHOBGKKWFKES-MSOLQXFVSA-N 1 1 341.326 4.533 1 0 EJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@H](c1ccccc1)c1ccc(F)cc1)C2 ZINC000100834268 219108439 /nfs/dbraw/zinc/10/84/39/219108439.db2.gz UZEZLUPDWQLMSD-IVAOSVALSA-N 1 1 325.427 4.557 1 0 EJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(c1cccc(F)c1)c1cccc(F)c1)C2 ZINC000100834210 219108883 /nfs/dbraw/zinc/10/88/83/219108883.db2.gz REWRBJXOTYIRQA-PMOLBWCYSA-N 1 1 343.417 4.696 1 0 EJAFMO C[N@H+]1CCc2c(c(-c3ccc(Cl)cc3)cn2Cc2ccccc2)C1 ZINC000066252660 215027845 /nfs/dbraw/zinc/02/78/45/215027845.db2.gz CXFFUFSJNZALTH-UHFFFAOYSA-N 1 1 336.866 4.845 1 0 EJAFMO C[C@@H]1CCC[N@@H+](CCCOCCOc2ccc(C(C)(C)C)cc2)C1 ZINC000040916491 213399732 /nfs/dbraw/zinc/39/97/32/213399732.db2.gz DNZUFCFCFMMTOY-GOSISDBHSA-N 1 1 333.516 4.502 1 0 EJAFMO CC[C@@H](Nc1[nH+]cnc2[nH]c(-c3ccc(O)cc3)cc21)c1ccccc1 ZINC000073196658 203259332 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335.491 4.938 1 0 EJAFMO Cc1cc([C@@H]2[C@H]3CC[C@@H](C[C@@H]2c2ccc(Cl)c(C)c2)[N@@H+]3C)on1 ZINC000072106031 216009805 /nfs/dbraw/zinc/00/98/05/216009805.db2.gz ZSEXNBSYJGXEIW-MGTHKWJCSA-N 1 1 330.859 4.679 1 0 EJAFMO C[C@@H]1CC(c2c[nH]c(-c3ccc(F)cc3)c2-c2ccncc2)=CC[N@H+]1C ZINC000034008027 202271105 /nfs/dbraw/zinc/27/11/05/202271105.db2.gz KATGXKGSQXAWIA-OAHLLOKOSA-N 1 1 347.437 4.990 1 0 EJAFMO C[C@H]1C[N@@H+](C[C@H]2C[C@@H]2c2ccccc2)CC[C@@]1(C)c1cccc(O)c1 ZINC000026150615 212509268 /nfs/dbraw/zinc/50/92/68/212509268.db2.gz ZBKMHZDNQWQSNM-FEWCVYDTSA-N 1 1 335.491 4.795 1 0 EJAFMO CCc1[nH+]c(C)cn1Cc1coc(-c2ccc(Cl)cc2Cl)n1 ZINC000072103424 203162490 /nfs/dbraw/zinc/16/24/90/203162490.db2.gz NFACTVWWPKHXKA-UHFFFAOYSA-N 1 1 336.222 4.764 1 0 EJAFMO Cc1ccc2c(c1)[C@@H](OC1C[C@H]3CC[C@@H](C1)[N@@H+]3C)c1ccccc1CC2 ZINC000003636009 210068610 /nfs/dbraw/zinc/06/86/10/210068610.db2.gz ZVJKWNUTNBSFNC-JZVYOAODSA-N 1 1 347.502 4.825 1 0 EJAFMO CC(C)c1c(Sc2cccc3ccccc32)[nH]c2nc(N)[nH+]c(N)c21 ZINC000040404470 213299081 /nfs/dbraw/zinc/29/90/81/213299081.db2.gz MKRNFARKVGJOOC-UHFFFAOYSA-N 1 1 349.463 4.550 1 0 EJAFMO C[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CC[N@H+]2CCc1ccccc1 ZINC000027332293 202153547 /nfs/dbraw/zinc/15/35/47/202153547.db2.gz FJRARMQVERMSNJ-NMNUPHIUSA-N 1 1 335.491 4.767 1 0 in-vivo EJAFMO Cc1noc(C)c1[C@H](O[C@H]1CCC[N@@H+](C)C1)c1ccc(C(C)C)cc1 ZINC000028250119 202167855 /nfs/dbraw/zinc/16/78/55/202167855.db2.gz VCYLWBPWOZUHDF-PZJWPPBQSA-N 1 1 342.483 4.615 1 0 EJAFMO C[N@H+]1CCC[C@H]1[C@H]1CS[C@](c2ccccc2)(C2CCCCC2)O1 ZINC000035273591 202294437 /nfs/dbraw/zinc/29/44/37/202294437.db2.gz DFCLHAWGKPEFIX-XUVXKRRUSA-N 1 1 331.525 4.646 1 0 EJAFMO COc1ccc(C[NH2+][C@H](c2ccc(Cl)cc2)c2cccnc2)cc1 ZINC000072185076 216067167 /nfs/dbraw/zinc/06/71/67/216067167.db2.gz ZLHQYVFKLRJFQE-HXUWFJFHSA-N 1 1 338.838 4.623 1 0 EJAFMO CCCC[C@@]1(OC(C)=O)CC[N@H+]2C[C@H](c3ccccc3)CC[C@H]2C1 ZINC000029469201 212667571 /nfs/dbraw/zinc/66/75/71/212667571.db2.gz FKTGNPAKYHLHDG-QHAWAJNXSA-N 1 1 329.484 4.521 1 0 EJAFMO COc1ccc(C[C@H]2c3c(cccc3C(C)C)CC[N@@H+]2C)cc1OC ZINC000028464680 212619779 /nfs/dbraw/zinc/61/97/79/212619779.db2.gz IKHBMQCSQUTEOQ-IBGZPJMESA-N 1 1 339.479 4.599 1 0 EJAFMO c1csc(CCCC[N@@H+]2[C@@H]3CC[C@H]2Cc2[nH]c4ccccc4c23)n1 ZINC000012356105 211354266 /nfs/dbraw/zinc/35/42/66/211354266.db2.gz QQLXEKRGAGDWBA-KBXCAEBGSA-N 1 1 337.492 4.709 1 0 EJAFMO C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1[nH]cc[nH+]1 ZINC000118922600 221203934 /nfs/dbraw/zinc/20/39/34/221203934.db2.gz KSFRRPAHIDJCHM-WZYQIZRJSA-N 1 1 340.511 4.817 1 0 EJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@H](c1ccc(F)cc1)c1cccc(F)c1)C2 ZINC000100834230 219108460 /nfs/dbraw/zinc/10/84/60/219108460.db2.gz MIJCRUAXIVIMFX-IVAOSVALSA-N 1 1 343.417 4.696 1 0 EJAFMO Nc1[nH]c(-c2ccc(Cl)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH+]1 ZINC000066112248 215014293 /nfs/dbraw/zinc/01/42/93/215014293.db2.gz VXRPGIAZNJDSSJ-UHFFFAOYSA-N 1 1 337.732 4.998 1 0 EJAFMO Nc1c2c([nH+]c3c1[C@H](c1ccccc1)c1ccc(O)cc1O3)CCCC2 ZINC000103268670 219280632 /nfs/dbraw/zinc/28/06/32/219280632.db2.gz IRGHBZVIUGAUPQ-LJQANCHMSA-N 1 1 344.414 4.534 1 0 EJAFMO COc1cc2c(c(OC)c1)[C@@H](Cc1ccc3ccccc3c1)[N@@H+](C)CC2 ZINC000040568088 213352749 /nfs/dbraw/zinc/35/27/49/213352749.db2.gz YSABVHRAOGSZMC-OAQYLSRUSA-N 1 1 347.458 4.629 1 0 EJAFMO COc1cc2c(cc1OC)[C@H](Cc1ccc3ccccc3c1)[N@@H+](C)CC2 ZINC000040567703 213352128 /nfs/dbraw/zinc/35/21/28/213352128.db2.gz FMSQCCODYHVFJE-NRFANRHFSA-N 1 1 347.458 4.629 1 0 EJAFMO CC(=O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000039395230 213235573 /nfs/dbraw/zinc/23/55/73/213235573.db2.gz WWCDIERWUIOBDL-MDNUFGMLSA-N 1 1 337.507 4.748 1 0 EJAFMO Cc1cc2c(s1)C[N@H+](C)C[C@]2(C)c1ccc(Br)cc1 ZINC000038157565 213204006 /nfs/dbraw/zinc/20/40/06/213204006.db2.gz QAOGSHJUYOKXPN-MRXNPFEDSA-N 1 1 336.298 4.570 1 0 EJAFMO Cc1cc2c(s1)C[N@H+](C)C[C@@]2(C)c1ccc(Br)cc1 ZINC000038157564 213204211 /nfs/dbraw/zinc/20/42/11/213204211.db2.gz QAOGSHJUYOKXPN-INIZCTEOSA-N 1 1 336.298 4.570 1 0 EJAFMO C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CC[C@H]3CCC[C@H](C)[N@H+]3C)[C@@H]12 ZINC000028006319 202163819 /nfs/dbraw/zinc/16/38/19/202163819.db2.gz SPWGJUOMJHFGMM-DEPSAMCGSA-N 1 1 347.543 4.643 1 0 EJAFMO C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](Cc1ccc(F)cc1)C=C2Cc1ccc(F)cc1 ZINC000028526000 202172478 /nfs/dbraw/zinc/17/24/78/202172478.db2.gz ADKBZXRUBYJYPV-BULFRSBZSA-N 1 1 339.429 4.769 1 0 EJAFMO COc1cccc([C@@]23CC[C@@H](C2)[N@@H+](CCc2ccccc2)CCC3)c1 ZINC000029247531 202183478 /nfs/dbraw/zinc/18/34/78/202183478.db2.gz IFOCHSMKAYVGBL-GMAHTHKFSA-N 1 1 335.491 4.824 1 0 EJAFMO C[C@H]1[C@H]2CC[C@H](c3ccccc3)C[N@H+]2CC[C@@]1(C)c1cccc(O)c1 ZINC000035075162 202287012 /nfs/dbraw/zinc/28/70/12/202287012.db2.gz RBPDWVPVDMDPMQ-KMGZYFLFSA-N 1 1 335.491 4.938 1 0 EJAFMO CCOC[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)[N@H+]2C ZINC000084759532 563973616 /nfs/dbraw/zinc/97/36/16/563973616.db2.gz VCVWXKKWDOJNIT-WBOJAVRRSA-N 1 1 328.283 4.596 1 0 in-man EJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](O[C@H](c1ccccc1)c1ccc(F)c(F)c1)C2 ZINC000100834220 219108538 /nfs/dbraw/zinc/10/85/38/219108538.db2.gz JBEBJQXFPAMUCH-OEMYIYORSA-N 1 1 343.417 4.696 1 0 EJAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](CCC(O)(c1ccccc1)c1ccccc1)C2 ZINC000103233179 219273782 /nfs/dbraw/zinc/27/37/82/219273782.db2.gz SUUDZYHGMLHTBK-FJPGZJACSA-N 1 1 335.491 4.576 1 0 EJAFMO Clc1ccc(CC[NH2+][C@H]2CCCC[C@H]2N2CCCC2)cc1Cl ZINC000038349231 213207556 /nfs/dbraw/zinc/20/75/56/213207556.db2.gz NREHOBGKKWFKES-ZWKOTPCHSA-N 1 1 341.326 4.533 1 0 EJAFMO Cc1noc(C)c1[C@@H](O[C@H]1CCC[N@@H+](C)C1)c1ccc(C(C)C)cc1 ZINC000028250125 202167923 /nfs/dbraw/zinc/16/79/23/202167923.db2.gz VCYLWBPWOZUHDF-FPOVZHCZSA-N 1 1 342.483 4.615 1 0 EJAFMO CC1=Nc2ccccc2[C@H](c2ccccc2)N1CC[NH+]1CCCCC1 ZINC000072123285 216015422 /nfs/dbraw/zinc/01/54/22/216015422.db2.gz SPBRHITZBQNEJB-QFIPXVFZSA-N 1 1 333.479 4.627 1 0 EJAFMO CC(C)(C)c1ccc(C[NH2+]Cc2coc(-c3ccc(O)cc3)n2)cc1 ZINC000072185364 216067070 /nfs/dbraw/zinc/06/70/70/216067070.db2.gz ANDNHPBWDNNQSH-UHFFFAOYSA-N 1 1 336.435 4.635 1 0 EJAFMO CCOc1cccc(-c2nc(C[N@H+]3CC[C@@H]4CCCC[C@@H]4C3)co2)c1 ZINC000072184782 203183429 /nfs/dbraw/zinc/18/34/29/203183429.db2.gz VJYLSDBMOANOHT-FUHWJXTLSA-N 1 1 340.467 4.752 1 0 EJAFMO CCC[N@@H+](CCc1ccccc1)[C@H]1CCc2ccc3[nH]ccc3c2C1 ZINC000013741740 581094312 /nfs/dbraw/zinc/09/43/12/581094312.db2.gz WUEDXQPULXUQHI-FQEVSTJZSA-N 1 1 332.491 4.980 1 0 EJAFMO O=C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000066066635 215005669 /nfs/dbraw/zinc/00/56/69/215005669.db2.gz JRWGMHZVFCUFPY-UHFFFAOYSA-N 1 1 343.417 4.542 1 0 EJAFMO Cc1cccc2c1CCc1ccccc1[C@H]2OC1C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000003633960 210068648 /nfs/dbraw/zinc/06/86/48/210068648.db2.gz RKIQFVVDNLFUNH-NNYGOGDTSA-N 1 1 347.502 4.825 1 0 EJAFMO C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCC[N@H+]3CCC[C@@H](C)C3)[C@@H]12 ZINC000028008166 202164329 /nfs/dbraw/zinc/16/43/29/202164329.db2.gz KDTXPLWOUMFWJY-UOUVBWGTSA-N 1 1 347.543 4.503 1 0 EJAFMO CC(C)c1noc([C@@H]2[C@@H]3CC[C@H](C[C@@H]2c2ccc(Cl)cc2)[N@H+]3C)n1 ZINC000036270963 213079811 /nfs/dbraw/zinc/07/98/11/213079811.db2.gz ZHQNCBQDCXZZPA-NCOADZHNSA-N 1 1 345.874 4.580 1 0 EJAFMO C[C@H]1C[N@H+]2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1 ZINC000035075190 202287054 /nfs/dbraw/zinc/28/70/54/202287054.db2.gz RGXBTFPNFYCKOY-QYAKYFNYSA-N 1 1 335.491 4.938 1 0 EJAFMO c1ccc([C@H]2N3CCc4c5ccccc5[nH]c4[C@H]3[C@H]3CCCC[N@@H+]32)cc1 ZINC000019318915 212015801 /nfs/dbraw/zinc/01/58/01/212015801.db2.gz IVCBTXQYHREPNE-YMPZKCBVSA-N 1 1 343.474 4.634 1 0 EJAFMO