smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)c(N)c2)c1 ZINC000226265425 201770331 /nfs/dbraw/zinc/77/03/31/201770331.db2.gz NKWPVVPBMKFCRT-UHFFFAOYSA-N 1 0 324.428 2.581 30 0 DFACRO Cc1cccc(NC[C@H]2CC(=O)N(CCc3ccccc3)C2)[nH+]1 ZINC000097163363 193682889 /nfs/dbraw/zinc/68/28/89/193682889.db2.gz WJXXNAFYXATQBX-QGZVFWFLSA-N 1 0 309.413 2.893 30 0 DFACRO O=C(NCCC[NH+]1CCCCC1)c1ccc(-c2cccnc2)nc1 ZINC000065177891 184313822 /nfs/dbraw/zinc/31/38/22/184313822.db2.gz ILHZCYIPXFWRSD-UHFFFAOYSA-N 1 0 324.428 2.749 30 0 DFACRO O=C1CCCN1[C@@H]1CCC[N@H+](CCc2c[nH]c3ccccc23)C1 ZINC000071712126 191010827 /nfs/dbraw/zinc/01/08/27/191010827.db2.gz HJXUGNWNIASPBA-MRXNPFEDSA-N 1 0 311.429 2.797 30 0 DFACRO c1c(C[N@@H+]2CCC[C@@H](c3ccccc3)CC2)nn2c1CNCC2 ZINC000072171716 191069097 /nfs/dbraw/zinc/06/90/97/191069097.db2.gz KGUCVGHVBPIMSR-QGZVFWFLSA-N 1 0 310.445 2.756 30 0 DFACRO NC(=O)C[C@@H]1CCC[N@H+](Cc2cccc(-c3ccccn3)c2)C1 ZINC000093809008 193309737 /nfs/dbraw/zinc/30/97/37/193309737.db2.gz WOVXDSBRFIGFFW-INIZCTEOSA-N 1 0 309.413 2.836 30 0 DFACRO c1c(CC2([NH2+]C3CCCCC3)COC2)noc1-c1ccccn1 ZINC000067898246 425914464 /nfs/dbraw/zinc/91/44/64/425914464.db2.gz JYHAFUCAMMDXKB-UHFFFAOYSA-N 1 0 313.401 2.970 30 0 DFACRO COCCC[NH+]1CCC(Oc2c(OC)cccc2OC)CC1 ZINC000069444076 425941141 /nfs/dbraw/zinc/94/11/41/425941141.db2.gz TZUYLBQJBALXCU-UHFFFAOYSA-N 1 0 309.406 2.584 30 0 DFACRO Cc1cccc2c1[C@H](C)C[C@@H]2[NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000090018303 185278183 /nfs/dbraw/zinc/27/81/83/185278183.db2.gz NRALELWMRHYNTC-XYPHTWIQSA-N 1 0 324.428 2.672 30 0 DFACRO C[N@H+](Cc1noc2c1CCCC2)[C@@H]1CCOC2(CCOCC2)C1 ZINC000082138581 192360747 /nfs/dbraw/zinc/36/07/47/192360747.db2.gz PDPTXPJOBIZVSH-CQSZACIVSA-N 1 0 320.433 2.713 30 0 DFACRO Cc1ccc(OCC(=O)N2CC[NH+]=Cc3cc(N)ccc32)cc1C ZINC000073642465 191335195 /nfs/dbraw/zinc/33/51/95/191335195.db2.gz ZLNVQJCFRSYPJB-UHFFFAOYSA-N 1 0 323.396 2.730 30 0 DFACRO Fc1cccc2[nH]c(CN3CCC[C@@H]([NH+]4CCCC4)C3)nc21 ZINC000077315529 191691213 /nfs/dbraw/zinc/69/12/13/191691213.db2.gz IMZDXGMDVZMCJX-CYBMUJFWSA-N 1 0 302.397 2.762 30 0 DFACRO CCc1cccc(NC(=O)CN2CC[C@@H]3[C@@H](CCC[N@@H+]3C)C2)c1 ZINC000229957752 542891611 /nfs/dbraw/zinc/89/16/11/542891611.db2.gz VQTGMRNKIKUBTB-FUHWJXTLSA-N 1 0 315.461 2.604 30 0 DFACRO C[C@@H]1CC[N@H+](CC(=O)NCc2cccnc2)[C@H]2CCCC[C@H]12 ZINC000071908301 426003457 /nfs/dbraw/zinc/00/34/57/426003457.db2.gz UNXYUBGYNSAACF-OIISXLGYSA-N 1 0 301.434 2.598 30 0 DFACRO Cc1ccccc1C(=O)Nc1cc(N)ccc1N1CC[NH+](C)CC1 ZINC000226258483 426618799 /nfs/dbraw/zinc/61/87/99/426618799.db2.gz NQIGLYAORDPBKQ-UHFFFAOYSA-N 1 0 324.428 2.581 30 0 DFACRO Cc1cc2nc(-c3ccccc3)cc(N3CCC[N@@H+](C)CC3)n2n1 ZINC000072453671 191171066 /nfs/dbraw/zinc/17/10/66/191171066.db2.gz YWGJECANYZFBMS-UHFFFAOYSA-N 1 0 321.428 2.847 30 0 DFACRO CC[C@](C)(O)C[NH2+]Cc1ccc(OCc2ccncc2)cc1 ZINC000069897527 425962879 /nfs/dbraw/zinc/96/28/79/425962879.db2.gz NOYHDVNETWWQOH-SFHVURJKSA-N 1 0 300.402 2.911 30 0 DFACRO CC(C)Oc1ccc(/C=C\C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000096437771 426424618 /nfs/dbraw/zinc/42/46/18/426424618.db2.gz HJJQYPAIBRJPDD-TWGQIWQCSA-N 1 0 302.418 2.697 30 0 DFACRO O[C@@H]1C[C@H](c2ccccc2)[C@@H]([NH2+]Cc2ccc(Cl)cc2)[C@@H]1O ZINC000072321865 191121700 /nfs/dbraw/zinc/12/17/00/191121700.db2.gz NMHWVZYMXNASEZ-BRSBDYLESA-N 1 0 317.816 2.708 30 0 DFACRO CCc1c2ccccc2oc1[C@H](C)[NH2+]C[C@@H]1CC[C@H](C(N)=O)O1 ZINC000095988081 426384176 /nfs/dbraw/zinc/38/41/76/426384176.db2.gz JGBJLUDUSKNEIQ-MQIPJXDCSA-N 1 0 316.401 2.679 30 0 DFACRO CC[N@H+](CC(=O)N1CCCCC[C@@H]1c1c(C)n[nH]c1C)C1CC1 ZINC000097233752 426460306 /nfs/dbraw/zinc/46/03/06/426460306.db2.gz RCGTXIFPXWULKX-MRXNPFEDSA-N 1 0 318.465 2.955 30 0 DFACRO OC1CC[NH+](C2CCN(c3nccc4ccccc43)CC2)CC1 ZINC000095518923 185376669 /nfs/dbraw/zinc/37/66/69/185376669.db2.gz IMYGRMVAYGBRRA-UHFFFAOYSA-N 1 0 311.429 2.660 30 0 DFACRO CC[NH+]1CCN([C@H](C)CNc2ccnc3ccsc32)CC1 ZINC000089977302 185273134 /nfs/dbraw/zinc/27/31/34/185273134.db2.gz GGTLLBULRPHMSU-CYBMUJFWSA-N 1 0 304.463 2.734 30 0 DFACRO O=C1CCCN1[C@H]1CCC[N@H+](CCc2c[nH]c3ccccc23)C1 ZINC000071712125 191010559 /nfs/dbraw/zinc/01/05/59/191010559.db2.gz HJXUGNWNIASPBA-INIZCTEOSA-N 1 0 311.429 2.797 30 0 DFACRO Cc1ccccc1-c1noc(-c2ccc(N[C@@H]3CC[NH2+]C3)nc2)n1 ZINC000072132033 191045091 /nfs/dbraw/zinc/04/50/91/191045091.db2.gz HFGYHHVMEAVYQZ-CQSZACIVSA-N 1 0 321.384 2.881 30 0 DFACRO COc1ccc(/C=C/C(=O)N2CC[NH+]=Cc3cc(N)ccc32)cc1 ZINC000073642535 191335503 /nfs/dbraw/zinc/33/55/03/191335503.db2.gz XNTBTBMWXZGVES-RUDMXATFSA-N 1 0 321.380 2.756 30 0 DFACRO O=C(CCCc1cn[nH]c1)N1CCC[N@@H+](C2CCCCC2)CC1 ZINC000077437459 191714411 /nfs/dbraw/zinc/71/44/11/191714411.db2.gz OAICEKIQKBMWGV-UHFFFAOYSA-N 1 0 318.465 2.599 30 0 DFACRO O=C(C[NH2+]C1(c2cccc(Cl)c2)CC1)NCc1cccnc1 ZINC000095985310 426383238 /nfs/dbraw/zinc/38/32/38/426383238.db2.gz AZHXQAKVCHLDQM-UHFFFAOYSA-N 1 0 315.804 2.630 30 0 DFACRO Cc1cccc(C(=O)Nc2cc(N)ccc2N2CC[NH+](C)CC2)c1 ZINC000226258523 426617622 /nfs/dbraw/zinc/61/76/22/426617622.db2.gz VQMMAHZTRXFDBF-UHFFFAOYSA-N 1 0 324.428 2.581 30 0 DFACRO Cc1nn(C)c(N(C)C)c1C[NH2+][C@@H]1C[C@@H]1c1ccc(F)cc1 ZINC000065578202 302784693 /nfs/dbraw/zinc/78/46/93/302784693.db2.gz JOGCYJCCRASAEH-GDBMZVCRSA-N 1 0 302.397 2.579 30 0 DFACRO COc1cccc(CNC(=O)c2cccc([C@H]3CC[NH2+]C3)c2)c1 ZINC000072143456 191049829 /nfs/dbraw/zinc/04/98/29/191049829.db2.gz YJJWIRVFPKMXEV-KRWDZBQOSA-N 1 0 310.397 2.702 30 0 DFACRO CCO[C@@H]1C[C@H]([NH2+][C@@H]2CCN(C(=O)C3CCCC3)C2)C12CCC2 ZINC000095988008 426383674 /nfs/dbraw/zinc/38/36/74/426383674.db2.gz BWVSFIMIKALEJM-IXDOHACOSA-N 1 0 320.477 2.715 30 0 DFACRO c1nc2n(c1-c1ccccc1)C[C@H](C[NH2+]Cc1cccnc1)OC2 ZINC000096296459 426412228 /nfs/dbraw/zinc/41/22/28/426412228.db2.gz PPNAIDUANXFXQF-KRWDZBQOSA-N 1 0 320.396 2.634 30 0 DFACRO c1c(-c2ccccc2)nc2n1C[C@H](C[NH2+]Cc1ccccn1)OC2 ZINC000096269375 426412723 /nfs/dbraw/zinc/41/27/23/426412723.db2.gz VYJAKUAPPAMQMS-KRWDZBQOSA-N 1 0 320.396 2.634 30 0 DFACRO Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(N)c1 ZINC000226265436 426618737 /nfs/dbraw/zinc/61/87/37/426618737.db2.gz PVFHHUHVVPGPOZ-UHFFFAOYSA-N 1 0 324.428 2.581 30 0 DFACRO CCOc1cccc(C(=O)N2CC[NH+]=Cc3cc(N)ccc32)c1 ZINC000073642399 276379318 /nfs/dbraw/zinc/37/93/18/276379318.db2.gz VHMVJPOBKMEFNP-UHFFFAOYSA-N 1 0 309.369 2.747 30 0 DFACRO C[C@@H]1CC[N@H+](CC(=O)NCc2cccnc2)[C@@H]2CCCC[C@H]12 ZINC000252475143 257258778 /nfs/dbraw/zinc/25/87/78/257258778.db2.gz UNXYUBGYNSAACF-DJIMGWMZSA-N 1 0 301.434 2.598 30 0 DFACRO CNc1nc(CNC(=O)Nc2cccc(C[NH+](C)C)c2)cs1 ZINC000075094020 426063080 /nfs/dbraw/zinc/06/30/80/426063080.db2.gz PRSMKKWPPAPWLO-UHFFFAOYSA-N 1 0 319.434 2.568 30 0 DFACRO COc1ccc(-c2cn3c(n2)CO[C@@H](C[NH2+]C2CCC2)C3)cc1 ZINC000096269394 426412709 /nfs/dbraw/zinc/41/27/09/426412709.db2.gz LJDACZSVEOBMMX-INIZCTEOSA-N 1 0 313.401 2.600 30 0 DFACRO COc1ccc([C@@H](C)C(=O)NCCC2=CC[N@H+](C)CC2)cc1 ZINC000095450928 185368958 /nfs/dbraw/zinc/36/89/58/185368958.db2.gz PLSPVVIHSCQGRT-CQSZACIVSA-N 1 0 302.418 2.567 30 0 DFACRO Cc1ccc(C(=O)c2ccccc2C(=O)N2CC[C@H](C[NH3+])C2)cc1 ZINC000067894897 190731950 /nfs/dbraw/zinc/73/19/50/190731950.db2.gz IDXZHWLOEPRCOJ-OAHLLOKOSA-N 1 0 322.408 2.647 30 0 DFACRO Cc1ccccc1-c1noc(-c2ccc(N[C@H]3CC[NH2+]C3)nc2)n1 ZINC000072132034 191045233 /nfs/dbraw/zinc/04/52/33/191045233.db2.gz HFGYHHVMEAVYQZ-AWEZNQCLSA-N 1 0 321.384 2.881 30 0 DFACRO O=C(Nc1ccc2[nH]cnc2c1)c1ccccc1[C@H]1CC[NH2+]C1 ZINC000072152337 191057727 /nfs/dbraw/zinc/05/77/27/191057727.db2.gz MTVWTAVGEPANMV-LBPRGKRZSA-N 1 0 306.369 2.892 30 0 DFACRO Cc1cc(-c2cc(NC3CC[NH2+]CC3)nc3[nH]ccc32)cnc1N ZINC000072167695 191067025 /nfs/dbraw/zinc/06/70/25/191067025.db2.gz RFNQLBAPNAHMCY-UHFFFAOYSA-N 1 0 322.416 2.679 30 0 DFACRO Cc1ncc(C(=O)N2CCC([C@H](C)[NH+]3CCCC3)CC2)s1 ZINC000072411724 191153802 /nfs/dbraw/zinc/15/38/02/191153802.db2.gz CWFVOZJWYCWHOF-LBPRGKRZSA-N 1 0 307.463 2.788 30 0 DFACRO Cc1nc2c(c(N[C@H](C)Cc3ccsc3)n1)CC[NH2+]CC2 ZINC000072425086 191159609 /nfs/dbraw/zinc/15/96/09/191159609.db2.gz HJKPUCAFGSVRFZ-LLVKDONJSA-N 1 0 302.447 2.578 30 0 DFACRO Cc1cc(N2CCCN(c3nc(C)nc(C)c3C)CC2)cc[nH+]1 ZINC000091486467 193062688 /nfs/dbraw/zinc/06/26/88/193062688.db2.gz HVLLXKABRSFYDI-UHFFFAOYSA-N 1 0 311.433 2.822 30 0 DFACRO CCCc1nc(C)c(CN2CC3(CC[NH2+]CC3)CCC2=O)s1 ZINC000091746787 193101177 /nfs/dbraw/zinc/10/11/77/193101177.db2.gz MQMOXHOIBYVQSK-UHFFFAOYSA-N 1 0 321.490 2.896 30 0 DFACRO CC[NH+]1CCC(CNC(=O)CCc2c[nH]c3ccccc23)CC1 ZINC000057000154 184024114 /nfs/dbraw/zinc/02/41/14/184024114.db2.gz AGCZYFLBXUVROG-UHFFFAOYSA-N 1 0 313.445 2.949 30 0 DFACRO COc1ccc(-n2nc(C)nc2C[C@H]2CCCC[N@@H+]2C)cc1 ZINC000065531921 184361646 /nfs/dbraw/zinc/36/16/46/184361646.db2.gz ZXOGELINRYVIAI-OAHLLOKOSA-N 1 0 300.406 2.611 30 0 DFACRO CCN(Cc1ccncc1)c1cc(C2CC[NH2+]CC2)nc(C)n1 ZINC000067895665 184490559 /nfs/dbraw/zinc/49/05/59/184490559.db2.gz OMXQYGVGAPGSMG-UHFFFAOYSA-N 1 0 311.433 2.674 30 0 DFACRO C[C@@H]1CC[N@H+](CC(=O)NCc2cccnc2)[C@H]2CCCC[C@@H]12 ZINC000252475144 257258920 /nfs/dbraw/zinc/25/89/20/257258920.db2.gz UNXYUBGYNSAACF-PVAVHDDUSA-N 1 0 301.434 2.598 30 0 DFACRO Cc1cc(C)n([C@H](C)CC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)n1 ZINC000089591683 426297968 /nfs/dbraw/zinc/29/79/68/426297968.db2.gz PHXNLNCWTROHTM-IAGOWNOFSA-N 1 0 320.481 2.688 30 0 DFACRO Cc1cccc(NC[C@@H]2CC(=O)N(CCc3ccccc3)C2)[nH+]1 ZINC000097163362 426456572 /nfs/dbraw/zinc/45/65/72/426456572.db2.gz WJXXNAFYXATQBX-KRWDZBQOSA-N 1 0 309.413 2.893 30 0 DFACRO Cn1cc(N2CC[NH+](C[C@@H]3CCCc4ccccc43)CC2)cn1 ZINC000097212747 426458992 /nfs/dbraw/zinc/45/89/92/426458992.db2.gz MGUCGYZXSRNZJN-KRWDZBQOSA-N 1 0 310.445 2.662 30 0 DFACRO Cc1nc(CC[NH+]2CCCCC2)n(Cc2ccc(F)cc2)n1 ZINC000095527115 185377979 /nfs/dbraw/zinc/37/79/79/185377979.db2.gz NBTUXCYOXZKWSD-UHFFFAOYSA-N 1 0 302.397 2.802 30 0 DFACRO CC[NH+]1CCN([C@@H](C)CNc2ccnc3ccsc32)CC1 ZINC000089977301 185273188 /nfs/dbraw/zinc/27/31/88/185273188.db2.gz GGTLLBULRPHMSU-ZDUSSCGKSA-N 1 0 304.463 2.734 30 0 DFACRO CCN(Cc1noc(C)n1)C(=O)c1ccc([C@H]2CCC[NH2+]2)s1 ZINC000082039452 192352944 /nfs/dbraw/zinc/35/29/44/192352944.db2.gz VHLCHECNFWVHCS-LLVKDONJSA-N 1 0 320.418 2.526 30 0 DFACRO NC(=O)C[C@H]1CCC[N@H+](Cc2cccc(-c3ccccn3)c2)C1 ZINC000093809007 193310742 /nfs/dbraw/zinc/31/07/42/193310742.db2.gz WOVXDSBRFIGFFW-MRXNPFEDSA-N 1 0 309.413 2.836 30 0 DFACRO CC[N@H+](CC(=O)N1CCCCC[C@H]1c1c(C)n[nH]c1C)C1CC1 ZINC000097233754 284387079 /nfs/dbraw/zinc/38/70/79/284387079.db2.gz RCGTXIFPXWULKX-INIZCTEOSA-N 1 0 318.465 2.955 30 0 DFACRO CCn1ccc2c1cccc2C[NH+]1CCC2(CNC(=O)C2)CC1 ZINC000065534008 184361945 /nfs/dbraw/zinc/36/19/45/184361945.db2.gz KMJAXMUKTZQGJK-UHFFFAOYSA-N 1 0 311.429 2.763 30 0 DFACRO Cc1nn(C)c(N(C)C)c1C[NH2+][C@H]1C[C@@H]1c1ccc(F)cc1 ZINC000065578206 184367979 /nfs/dbraw/zinc/36/79/79/184367979.db2.gz JOGCYJCCRASAEH-ZBFHGGJFSA-N 1 0 302.397 2.579 30 0 DFACRO CCO[C@@H]1C[C@H]([NH2+][C@H]2CCN(C(=O)C3CCCC3)C2)C12CCC2 ZINC000252485896 427179974 /nfs/dbraw/zinc/17/99/74/427179974.db2.gz BWVSFIMIKALEJM-YESZJQIVSA-N 1 0 320.477 2.715 30 0 DFACRO Cc1cc(C)n([C@@H](C)CC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)n1 ZINC000089591680 301247876 /nfs/dbraw/zinc/24/78/76/301247876.db2.gz PHXNLNCWTROHTM-DLBZAZTESA-N 1 0 320.481 2.688 30 0 DFACRO COc1ccc2c(c1)C=C(CN1CCCn3cncc3C1)CO2 ZINC000072167703 191066557 /nfs/dbraw/zinc/06/65/57/191066557.db2.gz AEPAPXOEAFSBJM-UHFFFAOYSA-N 1 0 311.385 2.573 30 0 DFACRO Cc1cccn2c(C[N@@H+]3CC[C@H](Oc4ccncc4)C3)cnc12 ZINC000093866065 193320895 /nfs/dbraw/zinc/32/08/95/193320895.db2.gz XBJTZVPLQCBHRM-KRWDZBQOSA-N 1 0 308.385 2.691 30 0 DFACRO O=c1oc2ccccc2n1CC[NH2+]Cc1cc(F)ccc1F ZINC000072269977 426010503 /nfs/dbraw/zinc/01/05/03/426010503.db2.gz XWSQWWOAJAEWDF-UHFFFAOYSA-N 1 0 304.296 2.663 30 0 DFACRO O=C(Nc1ccc2[nH]cnc2c1)c1ccccc1[C@@H]1CC[NH2+]C1 ZINC000072152336 191058302 /nfs/dbraw/zinc/05/83/02/191058302.db2.gz MTVWTAVGEPANMV-GFCCVEGCSA-N 1 0 306.369 2.892 30 0 DFACRO CCOc1ccc(C(=O)N2CC[NH+]=Cc3cc(N)ccc32)cc1 ZINC000073642383 191335507 /nfs/dbraw/zinc/33/55/07/191335507.db2.gz RUZGASFWFLLFKM-UHFFFAOYSA-N 1 0 309.369 2.747 30 0 DFACRO O=C1CCC2(CC[NH2+]CC2)CN1Cc1ccc(F)c(Cl)c1 ZINC000091468802 193060499 /nfs/dbraw/zinc/06/04/99/193060499.db2.gz ZHBDKVDTURMYFN-UHFFFAOYSA-N 1 0 310.800 2.971 30 0 DFACRO O=S(=O)(/C=C\c1ccccc1)N1CCC[C@@H]1C[NH+]1CCCC1 ZINC000222174869 201605180 /nfs/dbraw/zinc/60/51/80/201605180.db2.gz CRYSBOBRBKKGOT-OOXMNIKJSA-N 1 0 320.458 2.547 30 0 DFACRO CCc1c2ccccc2oc1[C@H](C)[NH2+]C[C@@H]1CC[C@@H](C(N)=O)O1 ZINC000222153252 426581663 /nfs/dbraw/zinc/58/16/63/426581663.db2.gz JGBJLUDUSKNEIQ-MKBNYLNASA-N 1 0 316.401 2.679 30 0 DFACRO Cc1cccc(-c2nnc3sc(C4=CCN(C)CC4)nn32)c1 ZINC000226250260 426617516 /nfs/dbraw/zinc/61/75/16/426617516.db2.gz ZUJMGPMFJQMYPN-UHFFFAOYSA-N 1 0 311.414 2.880 30 0 DFACRO Cc1ccc(C(=O)Nc2cc(N)ccc2N2CC[NH+](C)CC2)cc1 ZINC000226258535 426618678 /nfs/dbraw/zinc/61/86/78/426618678.db2.gz UXTFYLZYOUAGFQ-UHFFFAOYSA-N 1 0 324.428 2.581 30 0 DFACRO c1c(C[N@@H+]2CCC[C@H](c3ccccc3)CC2)nn2c1CNCC2 ZINC000072171717 191069963 /nfs/dbraw/zinc/06/99/63/191069963.db2.gz KGUCVGHVBPIMSR-KRWDZBQOSA-N 1 0 310.445 2.756 30 0 DFACRO NC(=O)C[C@H]1CCC[N@H+](Cc2c(F)cccc2N2CCCC2)C1 ZINC000093809322 193309757 /nfs/dbraw/zinc/30/97/57/193309757.db2.gz BLHUPBZHHQIGND-CQSZACIVSA-N 1 0 319.424 2.513 30 0 DFACRO Cc1cccn2c(C[N@@H+]3CC[C@@H](Oc4ccncc4)C3)cnc12 ZINC000093866066 193320813 /nfs/dbraw/zinc/32/08/13/193320813.db2.gz XBJTZVPLQCBHRM-QGZVFWFLSA-N 1 0 308.385 2.691 30 0 DFACRO CCOCCNC(=O)Nc1ccc(CC[NH+]2CCCCC2)cc1 ZINC000056764068 184019547 /nfs/dbraw/zinc/01/95/47/184019547.db2.gz DERSOPXNUHAYBT-UHFFFAOYSA-N 1 0 319.449 2.873 30 0 DFACRO COc1cccc(C[N@@H+]2CCOC[C@H](Oc3ccccc3)C2)c1 ZINC000096113203 426398441 /nfs/dbraw/zinc/39/84/41/426398441.db2.gz JFDBHZWJHNPADY-LJQANCHMSA-N 1 0 313.397 2.975 30 0 DFACRO Cc1nc2c(C)cc(-c3cc(C)cc4c3O[C@@H](C[NH3+])C4)cn2n1 ZINC000067756539 274846430 /nfs/dbraw/zinc/84/64/30/274846430.db2.gz HDUNRGKCCNSLLE-OAHLLOKOSA-N 1 0 308.385 2.584 30 0 DFACRO C(=C\c1ccccc1)\C[NH+]1CCN(c2ncnc3[nH]ccc32)CC1 ZINC000096834562 185389167 /nfs/dbraw/zinc/38/91/67/185389167.db2.gz IICCIGVIPMETET-DAXSKMNVSA-N 1 0 319.412 2.793 30 0 DFACRO Cc1nc2c(c(N[C@@H](C)Cc3ccsc3)n1)CC[NH2+]CC2 ZINC000072425085 191159892 /nfs/dbraw/zinc/15/98/92/191159892.db2.gz HJKPUCAFGSVRFZ-NSHDSACASA-N 1 0 302.447 2.578 30 0 DFACRO CC(C)CCc1nc(CN2CC[C@H]([NH+](C)C)C2)n(C(C)(C)C)n1 ZINC000096141125 193551210 /nfs/dbraw/zinc/55/12/10/193551210.db2.gz QAVAYCFAOBQMTO-HNNXBMFYSA-N 1 0 321.513 2.758 30 0 DFACRO Cc1nn(C)c(N(C)C)c1C[NH2+][C@H]1C[C@H]1c1ccc(F)cc1 ZINC000065578213 184368279 /nfs/dbraw/zinc/36/82/79/184368279.db2.gz JOGCYJCCRASAEH-HOCLYGCPSA-N 1 0 302.397 2.579 30 0 DFACRO CC[NH+]1CCN(c2ccc(N)cc2NC(=O)c2ccccc2)CC1 ZINC000226258434 426617426 /nfs/dbraw/zinc/61/74/26/426617426.db2.gz XJEFANHQGDVODK-UHFFFAOYSA-N 1 0 324.428 2.663 30 0 DFACRO COc1ccc(-n2nc(C)nc2C[C@@H]2CCCC[N@@H+]2C)cc1 ZINC000065531918 184361602 /nfs/dbraw/zinc/36/16/02/184361602.db2.gz ZXOGELINRYVIAI-HNNXBMFYSA-N 1 0 300.406 2.611 30 0 DFACRO Cc1cccc2c1[C@H](C)C[C@H]2[NH2+][C@H]1CCN(c2cnn(C)c2)C1=O ZINC000241447082 426717571 /nfs/dbraw/zinc/71/75/71/426717571.db2.gz NRALELWMRHYNTC-XOKHGSTOSA-N 1 0 324.428 2.672 30 0 DFACRO CCCc1cncnc1N1CCC([NH2+]Cc2ccncc2)CC1 ZINC000095513377 185376621 /nfs/dbraw/zinc/37/66/21/185376621.db2.gz HRAIDEOKRDDWKU-UHFFFAOYSA-N 1 0 311.433 2.583 30 0 DFACRO Cc1cc(F)ccc1N1CCC([N@@H+]2C[C@@H](C)[C@@](C)(O)C2)CC1 ZINC000091943858 193129755 /nfs/dbraw/zinc/12/97/55/193129755.db2.gz ATYVHAROSMGTAD-KDOFPFPSSA-N 1 0 306.425 2.806 30 0 DFACRO CCc1cccc(NC(=O)CN2CC[C@H]3[C@@H](CCC[N@@H+]3C)C2)c1 ZINC000229957767 542891746 /nfs/dbraw/zinc/89/17/46/542891746.db2.gz VQTGMRNKIKUBTB-WMZOPIPTSA-N 1 0 315.461 2.604 30 0 DFACRO COCC[N@@H+]1CCC[C@]2(CCN(Cc3cc(F)cc(F)c3)C2)C1 ZINC000067818337 425913760 /nfs/dbraw/zinc/91/37/60/425913760.db2.gz XYDNVPKFLXSAHT-SFHVURJKSA-N 1 0 324.415 2.899 30 0 DFACRO CC[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)cc2N)CC1 ZINC000226265270 426618213 /nfs/dbraw/zinc/61/82/13/426618213.db2.gz BEFHHLCTHXWHMV-UHFFFAOYSA-N 1 0 324.428 2.663 30 0 DFACRO CCc1c2ccccc2oc1[C@H](C)[NH2+]C[C@H]1CC[C@@H](C(N)=O)O1 ZINC000222153335 276659804 /nfs/dbraw/zinc/65/98/04/276659804.db2.gz JGBJLUDUSKNEIQ-OZVIIMIRSA-N 1 0 316.401 2.679 30 0 DFACRO Cc1ccccc1[C@H]1CC[N@H+](CCn2cc3[nH]cccc-3c2=O)C1 ZINC000065532143 281391823 /nfs/dbraw/zinc/39/18/23/281391823.db2.gz GDYPQDJTRDREHF-INIZCTEOSA-N 1 0 321.424 2.835 30 0 DFACRO COc1cccc(CNC(=O)c2cccc([C@@H]3CC[NH2+]C3)c2)c1 ZINC000072143455 191049633 /nfs/dbraw/zinc/04/96/33/191049633.db2.gz YJJWIRVFPKMXEV-QGZVFWFLSA-N 1 0 310.397 2.702 30 0 DFACRO Cc1nc2c(c(NCCc3c[nH]c4ccccc34)n1)CC[NH2+]CC2 ZINC000072428342 191161294 /nfs/dbraw/zinc/16/12/94/191161294.db2.gz JPEXTKUZONLVLS-UHFFFAOYSA-N 1 0 321.428 2.609 30 0 DFACRO NC(=O)C[C@@H]1CCC[N@H+](Cc2c(F)cccc2N2CCCC2)C1 ZINC000093809323 193310958 /nfs/dbraw/zinc/31/09/58/193310958.db2.gz BLHUPBZHHQIGND-AWEZNQCLSA-N 1 0 319.424 2.513 30 0 DFACRO CCC[NH2+]C1(Cc2cc(-c3ccc(OC)cc3)on2)COC1 ZINC000067898362 425914758 /nfs/dbraw/zinc/91/47/58/425914758.db2.gz YMLAUNPKYVVFOY-UHFFFAOYSA-N 1 0 302.374 2.661 30 0 DFACRO Cc1csc([C@H](NC(=O)NC[C@@H](C)[N@H+](C)C2CC2)C2CC2)n1 ZINC000074100139 426040001 /nfs/dbraw/zinc/04/00/01/426040001.db2.gz ZVWNQTUPVVLTNS-BXUZGUMPSA-N 1 0 322.478 2.685 30 0 DFACRO CCc1c2ccccc2oc1[C@H](C)[NH2+]C[C@H]1CC[C@H](C(N)=O)O1 ZINC000095988083 426383941 /nfs/dbraw/zinc/38/39/41/426383941.db2.gz JGBJLUDUSKNEIQ-HWWQOWPSSA-N 1 0 316.401 2.679 30 0 DFACRO C[C@H]1CCCC[N@@H+]1C1CN(C(=O)c2ccc(-c3cc[nH]n3)cc2)C1 ZINC000067675747 278331243 /nfs/dbraw/zinc/33/12/43/278331243.db2.gz ZQOOVXAXEWLOOH-AWEZNQCLSA-N 1 0 324.428 2.776 30 0 DFACRO Cc1cccc2c1[C@H](C)C[C@H]2[NH2+][C@@H]1CCN(c2cnn(C)c2)C1=O ZINC000090018307 185278320 /nfs/dbraw/zinc/27/83/20/185278320.db2.gz NRALELWMRHYNTC-KBRIMQKVSA-N 1 0 324.428 2.672 30 0 DFACRO O[C@@H]1C[N@H+](Cc2cccc(N3CCOCC3)c2)Cc2ccccc21 ZINC000082136988 192360691 /nfs/dbraw/zinc/36/06/91/192360691.db2.gz FKZBXYNNWZTKRE-HXUWFJFHSA-N 1 0 324.424 2.572 30 0 DFACRO COc1ccc2cc(C[N@H+](C)Cc3ccncc3C)c(=O)[nH]c2c1 ZINC000067513872 425911125 /nfs/dbraw/zinc/91/11/25/425911125.db2.gz VZEOYJQZPXLWJB-UHFFFAOYSA-N 1 0 323.396 2.872 30 0 DFACRO O=C(/C=C1\C[NH+]2CCC1CC2)N1CCC[C@H](c2nccs2)C1 ZINC000222206449 426582028 /nfs/dbraw/zinc/58/20/28/426582028.db2.gz VWXHLXPFSMCFDR-GWQWUEFDSA-N 1 0 317.458 2.501 30 0 DFACRO Cc1ncc(C(=O)N2CCC([C@@H](C)[NH+]3CCCC3)CC2)s1 ZINC000072411723 191154120 /nfs/dbraw/zinc/15/41/20/191154120.db2.gz CWFVOZJWYCWHOF-GFCCVEGCSA-N 1 0 307.463 2.788 30 0 DFACRO Cc1cccc(OCC(=O)N2CC[NH+]=Cc3cc(N)ccc32)c1C ZINC000073642461 191335316 /nfs/dbraw/zinc/33/53/16/191335316.db2.gz SFQMDLGGGVMLSQ-UHFFFAOYSA-N 1 0 323.396 2.730 30 0 DFACRO CCc1ccc(OCC(=O)N2CC[NH+]=Cc3cc(N)ccc32)cc1 ZINC000073642424 191335626 /nfs/dbraw/zinc/33/56/26/191335626.db2.gz PGMMNYPNBXQGOY-UHFFFAOYSA-N 1 0 323.396 2.676 30 0 DFACRO Cc1ccc(CN2CC3(CC[NH2+]CC3)CCC2=O)c(F)c1F ZINC000091847435 193117066 /nfs/dbraw/zinc/11/70/66/193117066.db2.gz HDVCRSDEGNACAO-UHFFFAOYSA-N 1 0 308.372 2.765 30 0 DFACRO Cc1csc([C@@H](NC(=O)NC[C@H](C)[N@H+](C)C2CC2)C2CC2)n1 ZINC000074100148 426039829 /nfs/dbraw/zinc/03/98/29/426039829.db2.gz ZVWNQTUPVVLTNS-FZMZJTMJSA-N 1 0 322.478 2.685 30 0 DFACRO Nc1cc2cc(-c3cc(F)cc4c3O[C@@H](C[NH3+])C4)ccc2cn1 ZINC000067774526 274953428 /nfs/dbraw/zinc/95/34/28/274953428.db2.gz OVZIUUOTHOIXES-OAHLLOKOSA-N 1 0 309.344 2.885 30 0 DFACRO Cc1ccc(OCC(=O)N2CC[NH+]=Cc3cc(N)ccc32)c(C)c1 ZINC000073642463 191335222 /nfs/dbraw/zinc/33/52/22/191335222.db2.gz IEYNSBIYFBFOKJ-UHFFFAOYSA-N 1 0 323.396 2.730 30 0 DFACRO Cc1csc([C@H](NC(=O)NC[C@H](C)[N@H+](C)C2CC2)C2CC2)n1 ZINC000074100146 426040146 /nfs/dbraw/zinc/04/01/46/426040146.db2.gz ZVWNQTUPVVLTNS-SMDDNHRTSA-N 1 0 322.478 2.685 30 0 DFACRO Nc1cc2cc(-c3cc(F)cc4c3O[C@H](C[NH3+])C4)ccc2cn1 ZINC000067774524 274950209 /nfs/dbraw/zinc/95/02/09/274950209.db2.gz OVZIUUOTHOIXES-HNNXBMFYSA-N 1 0 309.344 2.885 30 0 DFACRO O[C@H]1C[N@H+](Cc2cccc(N3CCOCC3)c2)Cc2ccccc21 ZINC000082136986 192360370 /nfs/dbraw/zinc/36/03/70/192360370.db2.gz FKZBXYNNWZTKRE-FQEVSTJZSA-N 1 0 324.424 2.572 30 0 DFACRO Cc1cc(C)cc(OCC(=O)N2CC[NH+]=Cc3cc(N)ccc32)c1 ZINC000073642457 191335044 /nfs/dbraw/zinc/33/50/44/191335044.db2.gz SKMNTGOLJUVOHG-UHFFFAOYSA-N 1 0 323.396 2.730 30 0 DFACRO Nc1ccc2c(c1)C=[NH+]CCN2C(=O)Cc1ccc(Cl)cc1 ZINC000073642306 191335704 /nfs/dbraw/zinc/33/57/04/191335704.db2.gz UZDHMDYYOGPXLZ-UHFFFAOYSA-N 1 0 313.788 2.930 30 0 DFACRO CCN(CCc1nccs1)C(=O)[C@H](C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000095979517 426381075 /nfs/dbraw/zinc/38/10/75/426381075.db2.gz WQJZIQDDYDEKIX-MJBXVCDLSA-N 1 0 309.479 2.795 30 0 DFACRO CCO[C@@H]1C[C@@H]([NH2+][C@H]2CCN(C(=O)C3CCCC3)C2)C12CCC2 ZINC000252485895 427179286 /nfs/dbraw/zinc/17/92/86/427179286.db2.gz BWVSFIMIKALEJM-GVDBMIGSSA-N 1 0 320.477 2.715 30 0 DFACRO COc1ccc([C@H](C)C(=O)NCCC2=CC[N@H+](C)CC2)cc1 ZINC000095450927 185369010 /nfs/dbraw/zinc/36/90/10/185369010.db2.gz PLSPVVIHSCQGRT-AWEZNQCLSA-N 1 0 302.418 2.567 30 0 DFACRO COc1ccc(CN2CC[N@H+](C)CC23CCCCC3)cc1O ZINC000093872003 193321701 /nfs/dbraw/zinc/32/17/01/193321701.db2.gz QALSXDWKPICJCL-UHFFFAOYSA-N 1 0 304.434 2.851 30 0 DFACRO CCc1cccc(NC(=O)CN2CC[C@H]3[C@H](CCC[N@@H+]3C)C2)c1 ZINC000089289531 542528344 /nfs/dbraw/zinc/52/83/44/542528344.db2.gz VQTGMRNKIKUBTB-AEFFLSMTSA-N 1 0 315.461 2.604 30 0 DFACRO c1nc2n(c1-c1ccccc1)C[C@H](C[NH2+]Cc1ccncc1)OC2 ZINC000096269363 426413172 /nfs/dbraw/zinc/41/31/72/426413172.db2.gz ICGXDHZUPJHMEZ-KRWDZBQOSA-N 1 0 320.396 2.634 30 0 DFACRO Cc1ccccc1-c1nnc2sc(C3=CCN(C)CC3)nn21 ZINC000226250272 426618722 /nfs/dbraw/zinc/61/87/22/426618722.db2.gz WEAFEZNSPPSBGK-UHFFFAOYSA-N 1 0 311.414 2.880 30 0 DFACRO CC(C)(C)C[NH2+]C1(Cc2cc(-c3ccccn3)on2)COC1 ZINC000072321942 191122038 /nfs/dbraw/zinc/12/20/38/191122038.db2.gz QOZWLNZDKCXSQD-UHFFFAOYSA-N 1 0 301.390 2.684 30 0 DFACRO CCC[N@H+]1CC=C(c2nn3c(nnc3C(F)(F)F)s2)CC1 ZINC000073636309 191334514 /nfs/dbraw/zinc/33/45/14/191334514.db2.gz BCYQTMAPFPDBHF-UHFFFAOYSA-N 1 0 317.340 2.704 30 0 DFACRO Cc1[nH+]c(N)nc(N[C@@H](C)c2ccc3c(c2)OCCO3)c1C ZINC000092099415 193158385 /nfs/dbraw/zinc/15/83/85/193158385.db2.gz DYDOLQOBOGFTIG-NSHDSACASA-N 1 0 300.362 2.620 30 0 DFACRO Cc1nc2c(nc(C)nc2N(C)CC[N@H+]2CCCC[C@@H]2C)o1 ZINC000055269573 183975484 /nfs/dbraw/zinc/97/54/84/183975484.db2.gz PMTLFRRVPBAOJN-NSHDSACASA-N 1 0 303.410 2.545 30 0 DFACRO CC(C)(C)OC(=O)Nc1ccc(N[C@@H]2CCC[NH2+]CC2)cn1 ZINC000098095657 426477976 /nfs/dbraw/zinc/47/79/76/426477976.db2.gz RZVTXSHHLKXOPS-GFCCVEGCSA-N 1 0 306.410 2.983 30 0 DFACRO O=C(/C=C1\C[NH+]2CCC1CC2)N1CCC[C@@H](c2nccs2)C1 ZINC000222206393 426581225 /nfs/dbraw/zinc/58/12/25/426581225.db2.gz VWXHLXPFSMCFDR-MFYHJKBNSA-N 1 0 317.458 2.501 30 0 DFACRO Cc1cccc2c1[C@H](C)C[C@@H]2[NH2+][C@H]1CCN(c2cnn(C)c2)C1=O ZINC000241447081 426717088 /nfs/dbraw/zinc/71/70/88/426717088.db2.gz NRALELWMRHYNTC-COXVUDFISA-N 1 0 324.428 2.672 30 0 DFACRO COCCn1ccnc1[C@H]1CCCN(c2cc[nH+]cc2C)C1 ZINC000095515399 185376616 /nfs/dbraw/zinc/37/66/16/185376616.db2.gz COQMRCRNGWNLQO-HNNXBMFYSA-N 1 0 300.406 2.617 30 0 DFACRO C[N@H+](Cc1noc2c1CCCC2)[C@H]1CCOC2(CCOCC2)C1 ZINC000082138582 192360296 /nfs/dbraw/zinc/36/02/96/192360296.db2.gz PDPTXPJOBIZVSH-AWEZNQCLSA-N 1 0 320.433 2.713 30 0 DFACRO COCC[N@@H+]1CCC[C@@]2(CCN(Cc3cc(F)cc(F)c3)C2)C1 ZINC000067818339 425913654 /nfs/dbraw/zinc/91/36/54/425913654.db2.gz XYDNVPKFLXSAHT-GOSISDBHSA-N 1 0 324.415 2.899 30 0 DFACRO Cc1ccc(C(=O)c2ccccc2C(=O)N2CC[C@@H](C[NH3+])C2)cc1 ZINC000067894898 425914706 /nfs/dbraw/zinc/91/47/06/425914706.db2.gz IDXZHWLOEPRCOJ-HNNXBMFYSA-N 1 0 322.408 2.647 30 0 DFACRO CC1(C)[C@H](Cc2cc(CO)on2)C[C@@H]1[NH2+]Cc1ccccc1 ZINC000067889928 425914251 /nfs/dbraw/zinc/91/42/51/425914251.db2.gz LITOJBLZCMOJRV-PBHICJAKSA-N 1 0 300.402 2.914 30 0 DFACRO CCN(CCc1nccs1)C(=O)[C@@H](C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000095979516 426381100 /nfs/dbraw/zinc/38/11/00/426381100.db2.gz WQJZIQDDYDEKIX-HZSPNIEDSA-N 1 0 309.479 2.795 30 0 DFACRO Cc1ccccc1[C@@H]1CC[N@H+](CCn2cc3[nH]cccc-3c2=O)C1 ZINC000065532139 281366283 /nfs/dbraw/zinc/36/62/83/281366283.db2.gz GDYPQDJTRDREHF-MRXNPFEDSA-N 1 0 321.424 2.835 30 0 DFACRO C[N@H+](CCNC(=O)/C=C\c1ccc(Cl)nc1)C1CCCC1 ZINC000221989367 542882700 /nfs/dbraw/zinc/88/27/00/542882700.db2.gz XCBNOOLAYCHZRJ-CLFYSBASSA-N 1 0 307.825 2.739 30 0 DFACRO FC(F)(F)c1ccc(C[NH2+]C[C@H]2Cn3ccnc3CO2)cc1 ZINC000096269261 426413293 /nfs/dbraw/zinc/41/32/93/426413293.db2.gz LKIUDNBJEGMBSN-ZDUSSCGKSA-N 1 0 311.307 2.591 30 0 DFACRO Cc1ccc(-c2nnc3sc(C4=CCN(C)CC4)nn32)cc1 ZINC000226250171 426617835 /nfs/dbraw/zinc/61/78/35/426617835.db2.gz GADAKIHWUMMZAZ-UHFFFAOYSA-N 1 0 311.414 2.880 30 0 DFACRO Cc1cc2n(n1)C[C@@H](C[NH2+]CCc1c[nH]c3ccccc13)CN2 ZINC000058341249 190691635 /nfs/dbraw/zinc/69/16/35/190691635.db2.gz SVIKLUVNULNAJN-AWEZNQCLSA-N 1 0 309.417 2.547 30 0 DFACRO Cc1[nH+]c(N)nc(N[C@H](C)c2ccc3c(c2)OCCO3)c1C ZINC000092099423 193158866 /nfs/dbraw/zinc/15/88/66/193158866.db2.gz DYDOLQOBOGFTIG-LLVKDONJSA-N 1 0 300.362 2.620 30 0 DFACRO CC(C)(C)OC(=O)Nc1ccc(N[C@H]2CCC[NH2+]CC2)cn1 ZINC000098095658 193785313 /nfs/dbraw/zinc/78/53/13/193785313.db2.gz RZVTXSHHLKXOPS-LBPRGKRZSA-N 1 0 306.410 2.983 30 0 DFACRO CC[C@@](C)(O)C[NH2+]Cc1ccc(OCc2ccncc2)cc1 ZINC000069897530 425963224 /nfs/dbraw/zinc/96/32/24/425963224.db2.gz NOYHDVNETWWQOH-GOSISDBHSA-N 1 0 300.402 2.911 30 0 DFACRO Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)c(N)c2)cc1 ZINC000226265356 426618327 /nfs/dbraw/zinc/61/83/27/426618327.db2.gz LVHDXZMJRXPBBX-UHFFFAOYSA-N 1 0 324.428 2.581 30 0 DFACRO CCN(CCc1nccs1)C(=O)[C@H](C)[NH+]1[C@H](C)CC[C@H]1C ZINC000247816424 426961773 /nfs/dbraw/zinc/96/17/73/426961773.db2.gz 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