smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC)c([C@H](C)NCc2ccc3c(c2)CCO3)c1 ZINC000043288573 183351211 /nfs/dbraw/zinc/35/12/11/183351211.db2.gz ICFYTBLWUCWQDZ-ZDUSSCGKSA-N 0 1 313.397 3.490 10 10 DGCEMN Cc1ccc([C@H](C)N[C@H](C)c2nnc3n2CCCC3)c(O)c1 ZINC000185586032 228393939 /nfs/dbraw/zinc/39/39/39/228393939.db2.gz QNYXEPHTUWMHQO-QWHCGFSZSA-N 0 1 300.406 3.040 10 10 DGCEMN CN(Cc1ccc(N2CCCCC2)cc1)C[C@@H](O)C(F)(F)F ZINC000121033341 431741123 /nfs/dbraw/zinc/74/11/23/431741123.db2.gz PPBICIYFWHCEEW-OAHLLOKOSA-N 0 1 316.367 3.032 10 10 DGCEMN CC[C@H]([NH2+][C@@H]1CCO[C@H]1C)c1cc(Br)ccc1[O-] ZINC000251136214 432367824 /nfs/dbraw/zinc/36/78/24/432367824.db2.gz ZJHCCHLRKOXBPW-TVYUQYBPSA-N 0 1 314.223 3.373 10 10 DGCEMN CCN(CC)c1ccc(CN[C@@H](C)c2ccnn2C)cc1F ZINC000192848062 432420722 /nfs/dbraw/zinc/42/07/22/432420722.db2.gz HYUFJKUVVXNPDU-ZDUSSCGKSA-N 0 1 304.413 3.256 10 10 DGCEMN Cc1nc([C@@H](N[C@H](C)c2ccccc2O)c2ccccc2)n[nH]1 ZINC000154166453 432478930 /nfs/dbraw/zinc/47/89/30/432478930.db2.gz UXHGDYVOQICPFB-PXAZEXFGSA-N 0 1 308.385 3.259 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@H+](C)[C@H]2CCN(C)[C@@H](C)C2)c1[O-] ZINC000177291983 432609114 /nfs/dbraw/zinc/60/91/14/432609114.db2.gz WJMJADUDRHCCAF-NHYWBVRUSA-N 0 1 324.852 3.163 10 10 DGCEMN COc1ccc(O)c(CNCc2nc3ccccc3n2C2CC2)c1 ZINC000184778348 660186648 /nfs/dbraw/zinc/18/66/48/660186648.db2.gz STLXLLXGWUHOEO-UHFFFAOYSA-N 0 1 323.396 3.375 10 10 DGCEMN Cc1cc(Br)cc(CN2CCO[C@@H](C)CC2)c1O ZINC000720497663 657804291 /nfs/dbraw/zinc/80/42/91/657804291.db2.gz WCKJZZAUXIYCND-NSHDSACASA-N 0 1 314.223 3.074 10 10 DGCEMN CC1(C)CC[C@H](C[NH2+]Cc2cc(Br)ccc2[O-])O1 ZINC000189723768 661989047 /nfs/dbraw/zinc/98/90/47/661989047.db2.gz YTSUXPNQYOBHRG-GFCCVEGCSA-N 0 1 314.223 3.202 10 10 DGCEMN C[C@H]1CN(Cc2ccccc2O)C[C@H](c2ccc(F)cc2)O1 ZINC000179578651 432063797 /nfs/dbraw/zinc/06/37/97/432063797.db2.gz OQWSDWPCDTWDQZ-SCLBCKFNSA-N 0 1 301.361 3.493 10 10 DGCEMN [O-]c1c(Cl)cccc1C[N@H+]1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000190294558 432140644 /nfs/dbraw/zinc/14/06/44/432140644.db2.gz LLFHLDBIECSINX-KBPBESRZSA-N 0 1 323.845 3.315 10 10 DGCEMN C[C@H](N[C@@H](C)c1ccccc1O)c1cn(-c2ccccc2)nn1 ZINC000179896079 228353432 /nfs/dbraw/zinc/35/34/32/228353432.db2.gz QXANHHVYILGFLB-KBPBESRZSA-N 0 1 308.385 3.385 10 10 DGCEMN Cc1nn(C)c(C)c1[C@@H]1CCC[N@H+]1Cc1cc(F)ccc1O ZINC000180119882 228355257 /nfs/dbraw/zinc/35/52/57/228355257.db2.gz PZIIIZJLGKPFHN-HNNXBMFYSA-N 0 1 303.381 3.219 10 10 DGCEMN Cc1nccn1C[C@@H]1CCC[N@H+]1Cc1cccc(Cl)c1[O-] ZINC000180615059 279172757 /nfs/dbraw/zinc/17/27/57/279172757.db2.gz RKXUAKBHPSUWJO-AWEZNQCLSA-N 0 1 305.809 3.215 10 10 DGCEMN C[C@H](N[C@@H]1CCCn2ncnc21)c1cc2c(cc1O)CCCC2 ZINC000185662997 432521404 /nfs/dbraw/zinc/52/14/04/432521404.db2.gz TVAMKFBXOPUEOC-BLLLJJGKSA-N 0 1 312.417 3.048 10 10 DGCEMN [O-]c1c(Cl)cccc1C[N@@H+]1CC[C@@H]2[C@@H](CCCN2C2CC2)C1 ZINC000245644069 432853046 /nfs/dbraw/zinc/85/30/46/432853046.db2.gz FFESWHLGOBAHRX-SUMWQHHRSA-N 0 1 320.864 3.494 10 10 DGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CC[C@@H]2[C@@H](CCCN2C2CC2)C1 ZINC000245644069 432853049 /nfs/dbraw/zinc/85/30/49/432853049.db2.gz FFESWHLGOBAHRX-SUMWQHHRSA-N 0 1 320.864 3.494 10 10 DGCEMN COc1ccc(O)c(CN2C[C@@H](c3ccccc3)OC[C@@H]2C)c1 ZINC000180021832 524744221 /nfs/dbraw/zinc/74/42/21/524744221.db2.gz FIMHPVSPNJSPDG-LIRRHRJNSA-N 0 1 313.397 3.363 10 10 DGCEMN Cc1nc(C[C@@H]2CCC[N@@H+](Cc3cccc(Cl)c3[O-])C2)no1 ZINC000180000050 526919971 /nfs/dbraw/zinc/91/99/71/526919971.db2.gz IODOEWZGAGGKAW-LBPRGKRZSA-N 0 1 321.808 3.192 10 10 DGCEMN Cc1cc(CN(C)CC(=O)NC(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000111889510 620767481 /nfs/dbraw/zinc/76/74/81/620767481.db2.gz FNCIGZKMQFDHSJ-UHFFFAOYSA-N 0 1 320.477 3.345 10 10 DGCEMN CO[C@@H]1C[N@H+](Cc2c([O-])cccc2Br)CC[C@H]1C ZINC000707138786 660888728 /nfs/dbraw/zinc/88/87/28/660888728.db2.gz HFJUOGGRWKFGKI-QMTHXVAHSA-N 0 1 314.223 3.012 10 10 DGCEMN CO[C@@H]1C[N@@H+](Cc2c([O-])cccc2Br)CC[C@H]1C ZINC000707138786 660888730 /nfs/dbraw/zinc/88/87/30/660888730.db2.gz HFJUOGGRWKFGKI-QMTHXVAHSA-N 0 1 314.223 3.012 10 10 DGCEMN [O-]c1cccc(Cl)c1C[NH2+]C[C@H]1CC[C@@H](C(F)(F)F)O1 ZINC000722405553 658950709 /nfs/dbraw/zinc/95/07/09/658950709.db2.gz XIAOXEJJXFKUPU-PELKAZGASA-N 0 1 309.715 3.245 10 10 DGCEMN COC(C)(C)[C@H](C)[NH2+]Cc1c([O-])cccc1Br ZINC000720288239 662306799 /nfs/dbraw/zinc/30/67/99/662306799.db2.gz MSQPFDFDKUGUMZ-VIFPVBQESA-N 0 1 302.212 3.058 10 10 DGCEMN C[C@@H]1CN(Cc2ccccc2O)C[C@H](c2ccc(F)cc2)O1 ZINC000179578639 432064317 /nfs/dbraw/zinc/06/43/17/432064317.db2.gz OQWSDWPCDTWDQZ-FZKQIMNGSA-N 0 1 301.361 3.493 10 10 DGCEMN CCCN(CCC)c1ccc(CN(C)Cc2nnc[nH]2)cc1 ZINC000179797067 432071130 /nfs/dbraw/zinc/07/11/30/432071130.db2.gz POLXBOAXGDGDQZ-UHFFFAOYSA-N 0 1 301.438 3.063 10 10 DGCEMN Cc1ccc([C@H](C)N[C@@H](C)c2nnc3n2CCCC3)c(O)c1 ZINC000185585995 228393627 /nfs/dbraw/zinc/39/36/27/228393627.db2.gz QNYXEPHTUWMHQO-STQMWFEESA-N 0 1 300.406 3.040 10 10 DGCEMN CC[C@@H]([NH2+][C@H]1CCCOC1)c1cc(Br)ccc1[O-] ZINC000109543686 431178852 /nfs/dbraw/zinc/17/88/52/431178852.db2.gz RCWFITFJZSMEBD-WCQYABFASA-N 0 1 314.223 3.374 10 10 DGCEMN C[C@@H](N[C@H]1CCCn2ncnc21)c1cc2c(cc1O)CCCC2 ZINC000185663056 432521864 /nfs/dbraw/zinc/52/18/64/432521864.db2.gz TVAMKFBXOPUEOC-WBMJQRKESA-N 0 1 312.417 3.048 10 10 DGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(C)ccc1O ZINC000185682432 432523601 /nfs/dbraw/zinc/52/36/01/432523601.db2.gz KOHVBNFGTMFSKR-OCCSQVGLSA-N 0 1 300.406 3.040 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@H+](C)[C@@H]2CCN(C)[C@@H](C)C2)c1[O-] ZINC000177291953 432609097 /nfs/dbraw/zinc/60/90/97/432609097.db2.gz WJMJADUDRHCCAF-XHDPSFHLSA-N 0 1 324.852 3.163 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1[NH2+]Cc1ccc(Br)cc1[O-] ZINC000529671031 340767526 /nfs/dbraw/zinc/76/75/26/340767526.db2.gz XGPNYOWGKGHVCW-LFNDISMMSA-N 0 1 314.223 3.056 10 10 DGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@@H](CC)c1ccccc1O ZINC000156314925 522520082 /nfs/dbraw/zinc/52/00/82/522520082.db2.gz LPFBPTBDZMYJOP-UONOGXRCSA-N 0 1 300.406 3.122 10 10 DGCEMN CC(C)(C)OC(=O)NCCC[NH2+]Cc1c([O-])cccc1Cl ZINC000113335424 526457687 /nfs/dbraw/zinc/45/76/87/526457687.db2.gz FYHQENFIMLWKLO-UHFFFAOYSA-N 0 1 314.813 3.050 10 10 DGCEMN CC(C)c1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1ccccc1O ZINC000183552421 528331335 /nfs/dbraw/zinc/33/13/35/528331335.db2.gz SEOUUKAFAYWZHW-JSGCOSHPSA-N 0 1 300.406 3.293 10 10 DGCEMN C[C@@H]1CN(Cc2cccc(Cl)c2O)C[C@](C)(C(F)F)O1 ZINC000705038017 660829473 /nfs/dbraw/zinc/82/94/73/660829473.db2.gz MPQASBHZPVAADL-YMTOWFKASA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@@H]1C[N@H+](Cc2cccc(Cl)c2[O-])C[C@](C)(C(F)F)O1 ZINC000705038017 660829475 /nfs/dbraw/zinc/82/94/75/660829475.db2.gz MPQASBHZPVAADL-YMTOWFKASA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@@H]1C[N@@H+](Cc2cccc(Cl)c2[O-])C[C@](C)(C(F)F)O1 ZINC000705038017 660829478 /nfs/dbraw/zinc/82/94/78/660829478.db2.gz MPQASBHZPVAADL-YMTOWFKASA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@@H]1CCC[C@@H](C[NH2+]Cc2c([O-])cccc2Br)O1 ZINC000706805335 660873350 /nfs/dbraw/zinc/87/33/50/660873350.db2.gz ZEJPEBPYBJNBKJ-MNOVXSKESA-N 0 1 314.223 3.202 10 10 DGCEMN CO[C@H]1C[N@H+](Cc2c([O-])cccc2Br)CC[C@H]1C ZINC000707138788 660888643 /nfs/dbraw/zinc/88/86/43/660888643.db2.gz HFJUOGGRWKFGKI-YGRLFVJLSA-N 0 1 314.223 3.012 10 10 DGCEMN CO[C@H]1C[N@@H+](Cc2c([O-])cccc2Br)CC[C@H]1C ZINC000707138788 660888644 /nfs/dbraw/zinc/88/86/44/660888644.db2.gz HFJUOGGRWKFGKI-YGRLFVJLSA-N 0 1 314.223 3.012 10 10 DGCEMN COC(=O)c1sccc1CN[C@H](C)c1cc(OC)ccc1O ZINC000182371057 660047970 /nfs/dbraw/zinc/04/79/70/660047970.db2.gz IZRQGJDRJCANQS-SNVBAGLBSA-N 0 1 321.398 3.100 10 10 DGCEMN CO[C@H]1C[N@@H+](Cc2cccc(Br)c2[O-])CC[C@H]1C ZINC000188305440 661925285 /nfs/dbraw/zinc/92/52/85/661925285.db2.gz UMWGNGTUAXSBMV-MFKMUULPSA-N 0 1 314.223 3.012 10 10 DGCEMN Cc1ccc(O)c(CNCc2ccn(Cc3ccccc3)n2)c1 ZINC000389943746 685198067 /nfs/dbraw/zinc/19/80/67/685198067.db2.gz OUSTZOWSNNVXKD-UHFFFAOYSA-N 0 1 307.397 3.235 10 10 DGCEMN Nc1ccc(Cc2nc3ccc(Br)cc3[nH]2)cc1 ZINC000006813558 181394207 /nfs/dbraw/zinc/39/42/07/181394207.db2.gz IJVKUSXSGIWMMK-UHFFFAOYSA-N 0 1 302.175 3.498 10 10 DGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccc(C)cc1O ZINC000185683099 432524179 /nfs/dbraw/zinc/52/41/79/432524179.db2.gz JJXUDPUNCLIKDT-GXTWGEPZSA-N 0 1 300.406 3.040 10 10 DGCEMN COc1ccc(O)c(CN2C[C@@H](c3ccccc3)O[C@@H](C)C2)c1 ZINC000245839609 432864837 /nfs/dbraw/zinc/86/48/37/432864837.db2.gz JJBCUCGEYURNRL-LIRRHRJNSA-N 0 1 313.397 3.363 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000527805146 435015823 /nfs/dbraw/zinc/01/58/23/435015823.db2.gz UIDKIXOQLDXLQB-LFNDISMMSA-N 0 1 314.223 3.056 10 10 DGCEMN [O-]c1ccc(Br)cc1C[NH2+]CC[C@H]1CCSC1 ZINC000704812926 660820663 /nfs/dbraw/zinc/82/06/63/660820663.db2.gz FLRRHTWTAQSZSR-JTQLQIEISA-N 0 1 316.264 3.388 10 10 DGCEMN C[C@@H]1CN(Cc2cccc(Cl)c2O)C[C@@](C)(C(F)F)O1 ZINC000705038008 660829564 /nfs/dbraw/zinc/82/95/64/660829564.db2.gz MPQASBHZPVAADL-OTYXRUKQSA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@@H]1C[N@H+](Cc2cccc(Cl)c2[O-])C[C@@](C)(C(F)F)O1 ZINC000705038008 660829567 /nfs/dbraw/zinc/82/95/67/660829567.db2.gz MPQASBHZPVAADL-OTYXRUKQSA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@@H]1C[N@@H+](Cc2cccc(Cl)c2[O-])C[C@@](C)(C(F)F)O1 ZINC000705038008 660829569 /nfs/dbraw/zinc/82/95/69/660829569.db2.gz MPQASBHZPVAADL-OTYXRUKQSA-N 0 1 305.752 3.290 10 10 DGCEMN CSCCCC[NH2+]Cc1c([O-])cccc1Br ZINC000706881610 660879410 /nfs/dbraw/zinc/87/94/10/660879410.db2.gz YKVBFTFVZFVSEC-UHFFFAOYSA-N 0 1 304.253 3.388 10 10 DGCEMN CCOc1ccccc1CN(C)Cc1cc(OC)ccc1O ZINC000179680678 659937880 /nfs/dbraw/zinc/93/78/80/659937880.db2.gz OCDNSUVMDLIFNV-UHFFFAOYSA-N 0 1 301.386 3.432 10 10 DGCEMN CS[C@@H]1CC[C@@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000390573303 685203443 /nfs/dbraw/zinc/20/34/43/685203443.db2.gz VNHRNJRKUQTWCP-CMPLNLGQSA-N 0 1 302.237 3.138 10 10 DGCEMN CC[C@H]([NH2+][C@H](C)C(C)(C)O)c1cc(Br)ccc1[O-] ZINC000393969226 685219860 /nfs/dbraw/zinc/21/98/60/685219860.db2.gz WXLHKLHKNSCJGP-SKDRFNHKSA-N 0 1 316.239 3.355 10 10 DGCEMN C[C@H](NC(=O)[C@H](C)N(C)Cc1ccccc1O)c1ccccc1 ZINC000109771818 431180009 /nfs/dbraw/zinc/18/00/09/431180009.db2.gz VQEJIDZPNTYGKJ-GJZGRUSLSA-N 0 1 312.413 3.090 10 10 DGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Cl)ccc1O ZINC000185682364 432523846 /nfs/dbraw/zinc/52/38/46/432523846.db2.gz SRFNPYJEFYZOGE-MFKMUULPSA-N 0 1 320.824 3.385 10 10 DGCEMN Cc1cnn(CC[NH2+][C@@H](C)c2ccc(Br)cc2[O-])c1 ZINC000185843692 432537510 /nfs/dbraw/zinc/53/75/10/432537510.db2.gz WPWCIINUVFQKBM-NSHDSACASA-N 0 1 324.222 3.010 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000527805147 337764979 /nfs/dbraw/zinc/76/49/79/337764979.db2.gz UIDKIXOQLDXLQB-PUXPGTEJSA-N 0 1 314.223 3.056 10 10 DGCEMN CO[C@@H]1C[N@@H+](Cc2cccc(Br)c2[O-])CC[C@@H]1C ZINC000221276228 618621166 /nfs/dbraw/zinc/62/11/66/618621166.db2.gz UMWGNGTUAXSBMV-GXFFZTMASA-N 0 1 314.223 3.012 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@@H]3CSC[C@@H]3C2)c1[O-] ZINC000711550310 660956422 /nfs/dbraw/zinc/95/64/22/660956422.db2.gz UJWAPQJWRDXQIZ-TXEJJXNPSA-N 0 1 311.834 3.043 10 10 DGCEMN COC(=O)[C@@H](C)C[N@@H+](Cc1ccccc1)Cc1ccccc1O ZINC000179557641 655908892 /nfs/dbraw/zinc/90/88/92/655908892.db2.gz SXEVPSWQUWZKML-HNNXBMFYSA-N 0 1 313.397 3.204 10 10 DGCEMN C[C@H](NCc1ncc(Br)s1)c1ccccc1O ZINC000714928397 661204968 /nfs/dbraw/zinc/20/49/68/661204968.db2.gz XYTPJWOQPWZULU-QMMMGPOBSA-N 0 1 313.220 3.462 10 10 DGCEMN CC[N@@H+](Cc1cc(Br)cc(C)c1O)[C@@H]1CCOC1 ZINC000311171303 655981258 /nfs/dbraw/zinc/98/12/58/655981258.db2.gz SWVVEANKMFBYNO-CYBMUJFWSA-N 0 1 314.223 3.074 10 10 DGCEMN Oc1c(F)cc(Br)cc1CNC1(C(F)F)CC1 ZINC000715814262 661215144 /nfs/dbraw/zinc/21/51/44/661215144.db2.gz QSOYNRHXRZRFAJ-UHFFFAOYSA-N 0 1 310.113 3.181 10 10 DGCEMN C[C@H](NCc1cc(C(N)=O)co1)c1ccc2ccccc2c1O ZINC000187704723 656140031 /nfs/dbraw/zinc/14/00/31/656140031.db2.gz AMJGQNIYQBDXJY-NSHDSACASA-N 0 1 310.353 3.088 10 10 DGCEMN [O-]c1ccc(Cl)cc1C[NH2+]C[C@@H]1CC[C@@H](C(F)(F)F)O1 ZINC000722405712 656722536 /nfs/dbraw/zinc/72/25/36/656722536.db2.gz ZXYOZJRKNQMKHN-JQWIXIFHSA-N 0 1 309.715 3.245 10 10 DGCEMN CC1(C)SC[C@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000390610834 685203270 /nfs/dbraw/zinc/20/32/70/685203270.db2.gz FBSOZVJLNFSNFC-LLVKDONJSA-N 0 1 302.237 3.138 10 10 DGCEMN Cc1nccn1C[C@H]1CCC[N@H+]1Cc1cccc(Cl)c1[O-] ZINC000180615076 282216903 /nfs/dbraw/zinc/21/69/03/282216903.db2.gz RKXUAKBHPSUWJO-CQSZACIVSA-N 0 1 305.809 3.215 10 10 DGCEMN Cc1nccn1C[C@H]1CCC[N@H+]1Cc1c([O-])ccc(Cl)c1F ZINC000191425909 282216651 /nfs/dbraw/zinc/21/66/51/282216651.db2.gz DDXWXSKCBQXXPP-GFCCVEGCSA-N 0 1 323.799 3.354 10 10 DGCEMN COc1cccc(C[N@H+]2CCC[C@@H]2c2c(C)nn(C)c2C)c1O ZINC000122791748 431844057 /nfs/dbraw/zinc/84/40/57/431844057.db2.gz CTBRENDRPWOOOK-OAHLLOKOSA-N 0 1 315.417 3.088 10 10 DGCEMN C[C@H]([NH2+]C[C@@H](O)Cc1ccccc1)c1cc(Cl)ccc1[O-] ZINC000185370052 432496484 /nfs/dbraw/zinc/49/64/84/432496484.db2.gz LHLKRFOSIZHFOS-WFASDCNBSA-N 0 1 305.805 3.300 10 10 DGCEMN Cc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Cl)ccc1O ZINC000186096280 432558225 /nfs/dbraw/zinc/55/82/25/432558225.db2.gz BTJOHTFTLXWKGC-TVQRCGJNSA-N 0 1 306.797 3.131 10 10 DGCEMN C[C@H](N[C@H]1CCCn2ncnc21)c1ccc2ccccc2c1O ZINC000185662861 432522101 /nfs/dbraw/zinc/52/21/01/432522101.db2.gz SIPOXWFJGGHURO-LRDDRELGSA-N 0 1 308.385 3.323 10 10 DGCEMN C[C@H](NC(=O)OC(C)(C)C)c1ccc(N2CCN(C)CC2)cc1 ZINC000217395199 432655050 /nfs/dbraw/zinc/65/50/50/432655050.db2.gz JKAUMFPLCIAGFG-AWEZNQCLSA-N 0 1 319.449 3.024 10 10 DGCEMN C[C@H]1CCC[C@@H](C[NH2+]Cc2c([O-])cccc2Br)O1 ZINC000706805340 660873521 /nfs/dbraw/zinc/87/35/21/660873521.db2.gz ZEJPEBPYBJNBKJ-QWRGUYRKSA-N 0 1 314.223 3.202 10 10 DGCEMN Cc1ccc([C@H](C)NCc2cn(C)nc2Br)c(O)c1 ZINC000720680892 658080366 /nfs/dbraw/zinc/08/03/66/658080366.db2.gz KLYFPNYZKXCYRP-JTQLQIEISA-N 0 1 324.222 3.047 10 10 DGCEMN CO[C@@H](C)C[N@@H+](C)Cc1cc(Cl)cc(Br)c1[O-] ZINC000708134273 1082615491 /nfs/dbraw/zinc/61/54/91/1082615491.db2.gz QQALGUQBLBGJGM-QMMMGPOBSA-N 0 1 322.630 3.275 10 10 DGCEMN COc1ccc(O)c(CN2C[C@H](c3ccccc3)OC[C@@H]2C)c1 ZINC000180021999 274114832 /nfs/dbraw/zinc/11/48/32/274114832.db2.gz FIMHPVSPNJSPDG-IFXJQAMLSA-N 0 1 313.397 3.363 10 10 DGCEMN CC(C)c1nc2n(n1)CCC[C@H]2N[C@@H](C)c1ccccc1O ZINC000183552442 528333252 /nfs/dbraw/zinc/33/32/52/528333252.db2.gz SEOUUKAFAYWZHW-GXTWGEPZSA-N 0 1 300.406 3.293 10 10 DGCEMN [O-]c1ccc(Br)cc1C[NH2+]CC[C@@H]1CCSC1 ZINC000704812927 660820643 /nfs/dbraw/zinc/82/06/43/660820643.db2.gz FLRRHTWTAQSZSR-SNVBAGLBSA-N 0 1 316.264 3.388 10 10 DGCEMN CSC1CC([NH2+]Cc2ccc(Br)cc2[O-])C1 ZINC000708321247 660920327 /nfs/dbraw/zinc/92/03/27/660920327.db2.gz QQRYEYJVVDLIQM-UHFFFAOYSA-N 0 1 302.237 3.138 10 10 DGCEMN Cc1ccc(C[N@H+](C)Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])o1 ZINC000160852081 655686909 /nfs/dbraw/zinc/68/69/09/655686909.db2.gz NNCBMOKIAQBNIU-UHFFFAOYSA-N 0 1 310.737 3.487 10 10 DGCEMN COC(=O)[C@H](C)C[N@@H+](Cc1ccccc1)Cc1ccccc1O ZINC000179557651 655908811 /nfs/dbraw/zinc/90/88/11/655908811.db2.gz SXEVPSWQUWZKML-OAHLLOKOSA-N 0 1 313.397 3.204 10 10 DGCEMN Cc1n[nH]c(C(C)C)c1C(=O)NCCCSc1nccs1 ZINC000157361293 661867151 /nfs/dbraw/zinc/86/71/51/661867151.db2.gz MHRRZQQXWPORBX-UHFFFAOYSA-N 0 1 324.475 3.210 10 10 DGCEMN COC(C)(C)[C@@H](C)[NH2+]Cc1ccc(Br)cc1[O-] ZINC000720164874 662305760 /nfs/dbraw/zinc/30/57/60/662305760.db2.gz HMJOPWDTTLIDTO-SECBINFHSA-N 0 1 302.212 3.058 10 10 DGCEMN COC(C)(C)[C@@H](C)[NH2+]Cc1cc(Br)ccc1[O-] ZINC000720197481 662306260 /nfs/dbraw/zinc/30/62/60/662306260.db2.gz VJCCCYFOXPNYIF-SECBINFHSA-N 0 1 302.212 3.058 10 10 DGCEMN C[N@@H+](Cc1cc(Cl)cc(Cl)c1[O-])[C@H]1CN2CCC1CC2 ZINC000380806098 685154250 /nfs/dbraw/zinc/15/42/50/685154250.db2.gz LSJMPOSDJIXQJM-AWEZNQCLSA-N 0 1 315.244 3.225 10 10 DGCEMN CC[N@H+](Cc1cc(Br)ccc1[O-])[C@H]1CCCOC1 ZINC000402708134 1082167990 /nfs/dbraw/zinc/16/79/90/1082167990.db2.gz BMWIUBSNFIZVCR-ZDUSSCGKSA-N 0 1 314.223 3.156 10 10 DGCEMN CC[N@@H+](Cc1cc(Br)ccc1[O-])[C@H]1CCCOC1 ZINC000402708134 1082167994 /nfs/dbraw/zinc/16/79/94/1082167994.db2.gz BMWIUBSNFIZVCR-ZDUSSCGKSA-N 0 1 314.223 3.156 10 10 DGCEMN Cc1cccnc1C[NH2+]Cc1cc(Br)ccc1[O-] ZINC000106480189 1083203749 /nfs/dbraw/zinc/20/37/49/1083203749.db2.gz KPUOAOFATNUTRN-UHFFFAOYSA-N 0 1 307.191 3.148 10 10 DGCEMN C[C@H]([NH2+][C@@H]1Cc2ccccc2[C@@H]1O)c1cc(Cl)ccc1[O-] ZINC000185465820 228392474 /nfs/dbraw/zinc/39/24/74/228392474.db2.gz RNLSVBIIMRVJFK-FGDXXIHYSA-N 0 1 303.789 3.355 10 10 DGCEMN [O-]c1ccc(Cl)c(F)c1C[N@H+]1CCC[C@@H]1Cn1ccnc1 ZINC000191490527 432271445 /nfs/dbraw/zinc/27/14/45/432271445.db2.gz DKZFTOFPMJJOPV-LLVKDONJSA-N 0 1 309.772 3.046 10 10 DGCEMN Cc1cccnc1CC[NH2+]Cc1cc(Br)ccc1[O-] ZINC000295071132 434178901 /nfs/dbraw/zinc/17/89/01/434178901.db2.gz RBDIIPKNIVZRDO-UHFFFAOYSA-N 0 1 321.218 3.190 10 10 DGCEMN C[C@@H]1CCC[C@H](C[NH2+]Cc2c([O-])cccc2Br)O1 ZINC000706805333 660873469 /nfs/dbraw/zinc/87/34/69/660873469.db2.gz ZEJPEBPYBJNBKJ-GHMZBOCLSA-N 0 1 314.223 3.202 10 10 DGCEMN CS[C@H]1CC[C@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000390573306 685202866 /nfs/dbraw/zinc/20/28/66/685202866.db2.gz VNHRNJRKUQTWCP-PWSUYJOCSA-N 0 1 302.237 3.138 10 10 DGCEMN CO[C@H](C)C[N@@H+](C)Cc1cc(Cl)cc(Br)c1[O-] ZINC000708134271 1082616043 /nfs/dbraw/zinc/61/60/43/1082616043.db2.gz QQALGUQBLBGJGM-MRVPVSSYSA-N 0 1 322.630 3.275 10 10 DGCEMN CC[C@H]([NH2+]Cc1ccnn1C)c1cc(Br)ccc1[O-] ZINC000071333096 190959070 /nfs/dbraw/zinc/95/90/70/190959070.db2.gz LJLNFDSFIKLXOL-ZDUSSCGKSA-N 0 1 324.222 3.129 10 10 DGCEMN [O-]c1ccc2ccccc2c1C[N@@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000128553627 227011353 /nfs/dbraw/zinc/01/13/53/227011353.db2.gz GUQWDSONZKDDOX-OAHLLOKOSA-N 0 1 322.412 3.049 10 10 DGCEMN [O-]c1ccc2ccccc2c1C[N@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000128553627 227011362 /nfs/dbraw/zinc/01/13/62/227011362.db2.gz GUQWDSONZKDDOX-OAHLLOKOSA-N 0 1 322.412 3.049 10 10 DGCEMN C[C@@H]([NH2+]CCCN1CCCC1=O)c1ccc2ccccc2c1[O-] ZINC000184888813 432443296 /nfs/dbraw/zinc/44/32/96/432443296.db2.gz DDGIVBFIWODKHJ-CQSZACIVSA-N 0 1 312.413 3.209 10 10 DGCEMN COc1cccc([C@@H]2CN(Cc3cccc(C)c3O)CCO2)c1 ZINC000180047657 533736072 /nfs/dbraw/zinc/73/60/72/533736072.db2.gz NQLWIMHZVLRROC-SFHVURJKSA-N 0 1 313.397 3.283 10 10 DGCEMN Cc1cccc(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1O ZINC000180778455 524410484 /nfs/dbraw/zinc/41/04/84/524410484.db2.gz ZJQSQWJGNPWLRA-WMLDXEAASA-N 0 1 319.351 3.287 10 10 DGCEMN CO[C@H](C)C[N@H+](Cc1c([O-])cccc1Br)C(C)C ZINC000707142900 660887990 /nfs/dbraw/zinc/88/79/90/660887990.db2.gz NKJIPEHYZPHTHA-LLVKDONJSA-N 0 1 316.239 3.400 10 10 DGCEMN CO[C@H](C)C[N@@H+](Cc1c([O-])cccc1Br)C(C)C ZINC000707142900 660887991 /nfs/dbraw/zinc/88/79/91/660887991.db2.gz NKJIPEHYZPHTHA-LLVKDONJSA-N 0 1 316.239 3.400 10 10 DGCEMN C[C@H]([NH2+]Cc1ccc(Br)cc1[O-])c1ccns1 ZINC000715965289 661216276 /nfs/dbraw/zinc/21/62/76/661216276.db2.gz JDDMRKLRPOZXLH-QMMMGPOBSA-N 0 1 313.220 3.462 10 10 DGCEMN [O-]c1ccc(Cl)cc1C[NH2+]C[C@@H]1CC[C@H](C(F)(F)F)O1 ZINC000722405709 656722432 /nfs/dbraw/zinc/72/24/32/656722432.db2.gz ZXYOZJRKNQMKHN-CMPLNLGQSA-N 0 1 309.715 3.245 10 10 DGCEMN [O-]c1cccc(Cl)c1C[NH2+]C[C@H]1CC[C@H](C(F)(F)F)O1 ZINC000722405554 658951297 /nfs/dbraw/zinc/95/12/97/658951297.db2.gz XIAOXEJJXFKUPU-PRHODGIISA-N 0 1 309.715 3.245 10 10 DGCEMN Cc1cccc(C[NH2+]Cc2cc(Br)ccc2[O-])n1 ZINC000227438590 659155113 /nfs/dbraw/zinc/15/51/13/659155113.db2.gz MFERILZXMGETLM-UHFFFAOYSA-N 0 1 307.191 3.148 10 10 DGCEMN Cc1ccc(O)c(CN2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)c1 ZINC000092094923 193156200 /nfs/dbraw/zinc/15/62/00/193156200.db2.gz QTAKTAXVDKZVAH-WMLDXEAASA-N 0 1 319.351 3.287 10 10 DGCEMN [O-]c1c(Cl)cccc1C[N@@H+]1CCO[C@H](c2cccc(O)c2)C1 ZINC000180285126 228355829 /nfs/dbraw/zinc/35/58/29/228355829.db2.gz DBQPWYFUMYHVBI-INIZCTEOSA-N 0 1 319.788 3.325 10 10 DGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CCO[C@H](c2cccc(O)c2)C1 ZINC000180285126 228355832 /nfs/dbraw/zinc/35/58/32/228355832.db2.gz DBQPWYFUMYHVBI-INIZCTEOSA-N 0 1 319.788 3.325 10 10 DGCEMN Cc1ccc(O)c([C@@H](C)N[C@@H](C)c2nnc3n2CCCC3)c1 ZINC000185585352 228393844 /nfs/dbraw/zinc/39/38/44/228393844.db2.gz JESOZJBJQTTXDF-OLZOCXBDSA-N 0 1 300.406 3.040 10 10 DGCEMN CC[C@H]([NH2+][C@H]1CCCOC1)c1cc(Br)ccc1[O-] ZINC000109543683 431177567 /nfs/dbraw/zinc/17/75/67/431177567.db2.gz RCWFITFJZSMEBD-AAEUAGOBSA-N 0 1 314.223 3.374 10 10 DGCEMN Cc1cccc(N2NC(=O)/C(=C\c3ccc(Cl)cc3)C2=O)c1 ZINC000000472946 281231259 /nfs/dbraw/zinc/23/12/59/281231259.db2.gz AVLPCGVZDHUZLE-XNTDXEJSSA-N 0 1 312.756 3.110 10 10 DGCEMN C[C@@H]([NH2+]CCCN1CCOC1=O)c1ccc2ccccc2c1[O-] ZINC000185332759 432490192 /nfs/dbraw/zinc/49/01/92/432490192.db2.gz LMSKRHVWWUFCGM-CYBMUJFWSA-N 0 1 314.385 3.038 10 10 DGCEMN COc1cc(Cl)cc(CN[C@@H]2COc3ccccc32)c1O ZINC000228673745 432719319 /nfs/dbraw/zinc/71/93/19/432719319.db2.gz MDUJETJSTBLPIH-CYBMUJFWSA-N 0 1 305.761 3.278 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@H+]2CC[C@@]3(C2)CCCOC3)c1[O-] ZINC000375284846 337007242 /nfs/dbraw/zinc/00/72/42/337007242.db2.gz VEYDPBDYGYYMFL-QGZVFWFLSA-N 0 1 323.820 3.251 10 10 DGCEMN C[C@@]1(C[NH2+]Cc2ccc(Br)cc2[O-])CC1(F)F ZINC000701016582 660649976 /nfs/dbraw/zinc/64/99/76/660649976.db2.gz WMCCITLRKNBTRU-NSHDSACASA-N 0 1 306.150 3.290 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1[NH2+]Cc1c([O-])cccc1Br ZINC000706883729 660879331 /nfs/dbraw/zinc/87/93/31/660879331.db2.gz XRYHMOYNVUXNOQ-PUXPGTEJSA-N 0 1 314.223 3.056 10 10 DGCEMN Cc1noc([C@@H]2CCC[N@@H+](Cc3cc(Cl)cc(C)c3O)C2)n1 ZINC000179755932 432069858 /nfs/dbraw/zinc/06/98/58/432069858.db2.gz MXLGBGGAAKXEEZ-GFCCVEGCSA-N 0 1 321.808 3.425 10 10 DGCEMN Cc1cc(Cl)cc(CN2CCCN(C(=O)C(C)C)CC2)c1O ZINC000179796933 432070858 /nfs/dbraw/zinc/07/08/58/432070858.db2.gz AEEVWNVAIOEJPB-UHFFFAOYSA-N 0 1 324.852 3.044 10 10 DGCEMN [O-]c1ccc2ccccc2c1C[NH2+]C[C@H]1CSCCS1 ZINC000125205111 226992936 /nfs/dbraw/zinc/99/29/36/226992936.db2.gz UDJNZQOFIRWNKE-ZDUSSCGKSA-N 0 1 305.468 3.484 10 10 DGCEMN Cc1ccc(O)c([C@H](C)N[C@H](C)c2nnc3n2CCCC3)c1 ZINC000185585411 228394447 /nfs/dbraw/zinc/39/44/47/228394447.db2.gz JESOZJBJQTTXDF-QWHCGFSZSA-N 0 1 300.406 3.040 10 10 DGCEMN Cc1cc(O)c(CN2CCO[C@@H](c3cccc(O)c3)C2)cc1C ZINC000093457726 431915919 /nfs/dbraw/zinc/91/59/19/431915919.db2.gz WQEAIHUOLWBEOV-LJQANCHMSA-N 0 1 313.397 3.288 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@@H+](C(C)C)[C@H]2CCOC2)c1[O-] ZINC000291148209 433223196 /nfs/dbraw/zinc/22/31/96/433223196.db2.gz ADNULUHCWHTVNM-AWEZNQCLSA-N 0 1 311.809 3.248 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@H+](C(C)C)[C@H]2CCOC2)c1[O-] ZINC000291148209 433223203 /nfs/dbraw/zinc/22/32/03/433223203.db2.gz ADNULUHCWHTVNM-AWEZNQCLSA-N 0 1 311.809 3.248 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@@H](C)[C@@H]1[NH2+]Cc1ccc(Br)cc1[O-] ZINC000529671032 340767528 /nfs/dbraw/zinc/76/75/28/340767528.db2.gz XGPNYOWGKGHVCW-PUXPGTEJSA-N 0 1 314.223 3.056 10 10 DGCEMN [O-]c1ccc(Br)cc1C[NH2+][C@@H]1COc2ccccc21 ZINC000105468277 526342366 /nfs/dbraw/zinc/34/23/66/526342366.db2.gz QXWDQQDJUNIPHQ-CYBMUJFWSA-N 0 1 320.186 3.378 10 10 DGCEMN Cc1nc(C[C@H]2CCC[N@@H+](Cc3cccc(Cl)c3[O-])C2)no1 ZINC000180000069 526923033 /nfs/dbraw/zinc/92/30/33/526923033.db2.gz IODOEWZGAGGKAW-GFCCVEGCSA-N 0 1 321.808 3.192 10 10 DGCEMN CC(C)c1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccccc1O ZINC000183552476 528333260 /nfs/dbraw/zinc/33/32/60/528333260.db2.gz SEOUUKAFAYWZHW-TZMCWYRMSA-N 0 1 300.406 3.293 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1[NH2+]Cc1c([O-])cccc1Br ZINC000706883730 660879326 /nfs/dbraw/zinc/87/93/26/660879326.db2.gz XRYHMOYNVUXNOQ-QOBXEIRBSA-N 0 1 314.223 3.056 10 10 DGCEMN C[C@H](NCc1c(O)cccc1Br)c1ccns1 ZINC000716032224 661216758 /nfs/dbraw/zinc/21/67/58/661216758.db2.gz BKXCVPHMCNUDPK-QMMMGPOBSA-N 0 1 313.220 3.462 10 10 DGCEMN C[C@H]([NH2+]Cc1c([O-])cccc1Br)c1ccns1 ZINC000716032224 661216759 /nfs/dbraw/zinc/21/67/59/661216759.db2.gz BKXCVPHMCNUDPK-QMMMGPOBSA-N 0 1 313.220 3.462 10 10 DGCEMN COc1cc(CN2C[C@H](C)O[C@@H](C)C2)c(O)c(C(C)(C)C)c1 ZINC000125086324 656266684 /nfs/dbraw/zinc/26/66/84/656266684.db2.gz HMJQXMNJHDKZDO-STQMWFEESA-N 0 1 307.434 3.308 10 10 DGCEMN CC1([NH2+]Cc2c([O-])cccc2Br)CC(F)(F)C1 ZINC000720934077 658236833 /nfs/dbraw/zinc/23/68/33/658236833.db2.gz CGTCDNHAQULMIR-UHFFFAOYSA-N 0 1 306.150 3.432 10 10 DGCEMN COc1cc(C)cc(CN2CCO[C@H](c3cccs3)C2)c1O ZINC000164504366 658937580 /nfs/dbraw/zinc/93/75/80/658937580.db2.gz IEROVDIHHAQJQU-HNNXBMFYSA-N 0 1 319.426 3.344 10 10 DGCEMN Cc1nc(CNCc2ccccc2O)sc1Br ZINC000719312043 662273190 /nfs/dbraw/zinc/27/31/90/662273190.db2.gz WLAYWSIXVREBFG-UHFFFAOYSA-N 0 1 313.220 3.209 10 10 DGCEMN [O-]c1c(Cl)cc(Cl)cc1C[N@@H+]1C[C@H]2CCC[C@@H](C1)C2O ZINC000093479786 1198696751 /nfs/dbraw/zinc/69/67/51/1198696751.db2.gz FVLQKPAKYYLUFX-XFLKPENQSA-N 0 1 316.228 3.292 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000527805149 435015829 /nfs/dbraw/zinc/01/58/29/435015829.db2.gz UIDKIXOQLDXLQB-RZGXBDKHSA-N 0 1 314.223 3.056 10 10 DGCEMN [O-]c1cccc(Br)c1C[NH2+]CC[C@H]1CCSC1 ZINC000704819775 660820565 /nfs/dbraw/zinc/82/05/65/660820565.db2.gz BSPJAZKCKLMPGN-JTQLQIEISA-N 0 1 316.264 3.388 10 10 DGCEMN C[C@H]1CN(Cc2cccc(Cl)c2O)C[C@@](C)(C(F)F)O1 ZINC000705038012 660829495 /nfs/dbraw/zinc/82/94/95/660829495.db2.gz MPQASBHZPVAADL-XPTSAGLGSA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@H]1C[N@H+](Cc2cccc(Cl)c2[O-])C[C@@](C)(C(F)F)O1 ZINC000705038012 660829497 /nfs/dbraw/zinc/82/94/97/660829497.db2.gz MPQASBHZPVAADL-XPTSAGLGSA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@H]1C[N@@H+](Cc2cccc(Cl)c2[O-])C[C@@](C)(C(F)F)O1 ZINC000705038012 660829499 /nfs/dbraw/zinc/82/94/99/660829499.db2.gz MPQASBHZPVAADL-XPTSAGLGSA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@]1(C[NH2+]Cc2c([O-])cccc2Br)CC1(F)F ZINC000706872915 660875968 /nfs/dbraw/zinc/87/59/68/660875968.db2.gz UUTFSOPKHWGAKR-LLVKDONJSA-N 0 1 306.150 3.290 10 10 DGCEMN C[C@@]1(C(F)(F)F)CN(Cc2cccc(Cl)c2O)CCO1 ZINC000712804157 661189774 /nfs/dbraw/zinc/18/97/74/661189774.db2.gz WKYUIAOEHQRHPV-LBPRGKRZSA-N 0 1 309.715 3.199 10 10 DGCEMN COc1cc(C)cc(CN(C)Cc2ccc(Cl)nc2)c1O ZINC000163895869 658907059 /nfs/dbraw/zinc/90/70/59/658907059.db2.gz UIZXEOTUWSQKIY-UHFFFAOYSA-N 0 1 306.793 3.390 10 10 DGCEMN [O-]c1cccc(Cl)c1C[NH2+]C[C@@H]1CC[C@H](C(F)(F)F)O1 ZINC000722405555 658950398 /nfs/dbraw/zinc/95/03/98/658950398.db2.gz XIAOXEJJXFKUPU-QPUJVOFHSA-N 0 1 309.715 3.245 10 10 DGCEMN C[C@@H](NCc1ccn(Cc2ccccc2)n1)c1ccccc1O ZINC000389948061 685198387 /nfs/dbraw/zinc/19/83/87/685198387.db2.gz VMVFGGDVEMYYIG-OAHLLOKOSA-N 0 1 307.397 3.488 10 10 DGCEMN CC[C@H](C(=O)Nc1ccc(N)cc1)N1CCc2ccccc2C1 ZINC000062460738 184238215 /nfs/dbraw/zinc/23/82/15/184238215.db2.gz XZDSCWMKXOMQOQ-GOSISDBHSA-N 0 1 309.413 3.044 10 10 DGCEMN Cc1ccc(O)c([C@@H](C)N[C@H](C)c2nnc3n2CCCC3)c1 ZINC000185585392 228394270 /nfs/dbraw/zinc/39/42/70/228394270.db2.gz JESOZJBJQTTXDF-CHWSQXEVSA-N 0 1 300.406 3.040 10 10 DGCEMN C[C@H](C(=O)N[C@@H](C)c1ccccc1)N(C)Cc1ccccc1O ZINC000109771813 431179112 /nfs/dbraw/zinc/17/91/12/431179112.db2.gz VQEJIDZPNTYGKJ-LSDHHAIUSA-N 0 1 312.413 3.090 10 10 DGCEMN C[C@@H](NC(=O)[C@H](C)N(C)Cc1ccccc1O)c1ccccc1 ZINC000109771822 431179150 /nfs/dbraw/zinc/17/91/50/431179150.db2.gz VQEJIDZPNTYGKJ-CABCVRRESA-N 0 1 312.413 3.090 10 10 DGCEMN C[C@H]([NH2+]CCCN1CCOC1=O)c1ccc2ccccc2c1[O-] ZINC000185332743 432490411 /nfs/dbraw/zinc/49/04/11/432490411.db2.gz LMSKRHVWWUFCGM-ZDUSSCGKSA-N 0 1 314.385 3.038 10 10 DGCEMN [O-]c1cc(Br)ccc1C[NH2+]CCCc1ccccn1 ZINC000701014846 660650053 /nfs/dbraw/zinc/65/00/53/660650053.db2.gz LFDUKNWOIQRNOD-UHFFFAOYSA-N 0 1 321.218 3.272 10 10 DGCEMN CO[C@@H]1C[N@@H+](Cc2cccc(Br)c2[O-])CC[C@H]1C ZINC000249222235 657393539 /nfs/dbraw/zinc/39/35/39/657393539.db2.gz UMWGNGTUAXSBMV-ZWNOBZJWSA-N 0 1 314.223 3.012 10 10 DGCEMN Cc1ccc([C@@H](C)NCc2cn(C)nc2Br)c(O)c1 ZINC000720680893 658080530 /nfs/dbraw/zinc/08/05/30/658080530.db2.gz KLYFPNYZKXCYRP-SNVBAGLBSA-N 0 1 324.222 3.047 10 10 DGCEMN CCC1(CC)CN(Cc2cc(C)c(C)cc2O)CC[S@]1=O ZINC000187556810 661887572 /nfs/dbraw/zinc/88/75/72/661887572.db2.gz YJIZLQNUJMOTHS-OAQYLSRUSA-N 0 1 309.475 3.132 10 10 DGCEMN CCC1(CC)CN(Cc2cc(C)c(C)cc2O)CC[S@@]1=O ZINC000187556789 661887599 /nfs/dbraw/zinc/88/75/99/661887599.db2.gz YJIZLQNUJMOTHS-NRFANRHFSA-N 0 1 309.475 3.132 10 10 DGCEMN Cc1ccc([C@@H](C)N[C@@H](C)c2nnc3n2CCCC3)c(O)c1 ZINC000185585977 228393746 /nfs/dbraw/zinc/39/37/46/228393746.db2.gz QNYXEPHTUWMHQO-OLZOCXBDSA-N 0 1 300.406 3.040 10 10 DGCEMN COc1ccc(O)c(CN2C[C@@H](C)O[C@H](c3ccccc3)C2)c1 ZINC000245839606 432865662 /nfs/dbraw/zinc/86/56/62/432865662.db2.gz JJBCUCGEYURNRL-KUHUBIRLSA-N 0 1 313.397 3.363 10 10 DGCEMN C[C@H]1CN(Cc2ccccc2O)C[C@@H](c2ccc(F)cc2)O1 ZINC000245613244 432850053 /nfs/dbraw/zinc/85/00/53/432850053.db2.gz OQWSDWPCDTWDQZ-UGSOOPFHSA-N 0 1 301.361 3.493 10 10 DGCEMN Cc1cnn([C@@H]2CCC[N@@H+](Cc3cccc(Cl)c3[O-])C2)c1 ZINC000180140739 526265896 /nfs/dbraw/zinc/26/58/96/526265896.db2.gz VGGHVJMUJQFXTP-CQSZACIVSA-N 0 1 305.809 3.388 10 10 DGCEMN CSC1CC([NH2+]Cc2cc(Br)ccc2[O-])C1 ZINC000708268415 660919287 /nfs/dbraw/zinc/91/92/87/660919287.db2.gz BDWANHRDQHSYGB-UHFFFAOYSA-N 0 1 302.237 3.138 10 10 DGCEMN c1cc(CNCc2ccc3c(c2)CCO3)c2c(c1)OCCCO2 ZINC000236581420 1202612800 /nfs/dbraw/zinc/61/28/00/1202612800.db2.gz IQHKTAQPVPFKLR-UHFFFAOYSA-N 0 1 311.381 3.073 10 10 DGCEMN COc1cccc(C[N@H+]2CCC[C@H]2c2c(C)nn(C)c2C)c1O ZINC000122791573 431844290 /nfs/dbraw/zinc/84/42/90/431844290.db2.gz CTBRENDRPWOOOK-HNNXBMFYSA-N 0 1 315.417 3.088 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1[NH2+]Cc1ccc(Br)cc1[O-] ZINC000529671034 335651242 /nfs/dbraw/zinc/65/12/42/335651242.db2.gz XGPNYOWGKGHVCW-RZGXBDKHSA-N 0 1 314.223 3.056 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000527805148 337765070 /nfs/dbraw/zinc/76/50/70/337765070.db2.gz UIDKIXOQLDXLQB-QOBXEIRBSA-N 0 1 314.223 3.056 10 10 DGCEMN C[C@@H]([NH2+]CC1(C)OCCCO1)c1ccc2ccccc2c1[O-] ZINC000190670576 525418524 /nfs/dbraw/zinc/41/85/24/525418524.db2.gz SUUXWZFRQZEPTI-CYBMUJFWSA-N 0 1 301.386 3.349 10 10 DGCEMN C[C@H]1CCC[C@H](C[NH2+]Cc2c([O-])cccc2Br)O1 ZINC000706805343 660873448 /nfs/dbraw/zinc/87/34/48/660873448.db2.gz ZEJPEBPYBJNBKJ-WDEREUQCSA-N 0 1 314.223 3.202 10 10 DGCEMN [O-]c1cccc(Cl)c1C[NH2+]C[C@@H]1CC[C@@H](C(F)(F)F)O1 ZINC000722405556 658950920 /nfs/dbraw/zinc/95/09/20/658950920.db2.gz XIAOXEJJXFKUPU-UFBFGSQYSA-N 0 1 309.715 3.245 10 10 DGCEMN COC(C)(C)[C@H](C)[NH2+]Cc1ccc(Br)cc1[O-] ZINC000720164876 662305857 /nfs/dbraw/zinc/30/58/57/662305857.db2.gz HMJOPWDTTLIDTO-VIFPVBQESA-N 0 1 302.212 3.058 10 10 DGCEMN Cn1nccc1C1CC[NH+](Cc2cc(Cl)ccc2[O-])CC1 ZINC000092810386 431912105 /nfs/dbraw/zinc/91/21/05/431912105.db2.gz ZUUGTDWETBOMNE-UHFFFAOYSA-N 0 1 305.809 3.159 10 10 DGCEMN C[C@H]([NH2+][C@H]1c2ccccc2C[C@H]1O)c1cc(Cl)ccc1[O-] ZINC000248526650 432298395 /nfs/dbraw/zinc/29/83/95/432298395.db2.gz VDCSXADDZVQGKQ-HKJPBSJPSA-N 0 1 303.789 3.355 10 10 DGCEMN C[C@H]([NH2+]CCCN1CCCC1=O)c1ccc2ccccc2c1[O-] ZINC000184888794 432442501 /nfs/dbraw/zinc/44/25/01/432442501.db2.gz DDGIVBFIWODKHJ-AWEZNQCLSA-N 0 1 312.413 3.209 10 10 DGCEMN COc1ccccc1[C@@H](O)C[NH2+][C@H](C)c1cc(Cl)ccc1[O-] ZINC000185096521 432465087 /nfs/dbraw/zinc/46/50/87/432465087.db2.gz BQROGVWEIKDTRE-BZNIZROVSA-N 0 1 321.804 3.438 10 10 DGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(C)ccc1O ZINC000185682400 432524016 /nfs/dbraw/zinc/52/40/16/432524016.db2.gz KOHVBNFGTMFSKR-JSGCOSHPSA-N 0 1 300.406 3.040 10 10 DGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(Cl)ccc1O ZINC000185682381 432524673 /nfs/dbraw/zinc/52/46/73/432524673.db2.gz SRFNPYJEFYZOGE-ZWNOBZJWSA-N 0 1 320.824 3.385 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@@H](C)[C@H]1[NH2+]Cc1ccc(Br)cc1[O-] ZINC000529671033 435039272 /nfs/dbraw/zinc/03/92/72/435039272.db2.gz XGPNYOWGKGHVCW-QOBXEIRBSA-N 0 1 314.223 3.056 10 10 DGCEMN CC[C@H](c1ccc(O)cc1)[C@@H](C([O-])=C[N+]#N)c1ccc(O)cc1 ZINC000584626682 337376055 /nfs/dbraw/zinc/37/60/55/337376055.db2.gz TZNSSOKMCLUZLI-AEFFLSMTSA-N 0 1 310.353 3.245 10 10 DGCEMN CC[N@H+](CCc1nccs1)Cc1cc(F)cc(C(C)=O)c1[O-] ZINC000159419816 521179718 /nfs/dbraw/zinc/17/97/18/521179718.db2.gz GAMCCZLPEPVPNN-UHFFFAOYSA-N 0 1 322.405 3.255 10 10 DGCEMN CC[N@@H+](CCc1nccs1)Cc1cc(F)cc(C(C)=O)c1[O-] ZINC000159419816 521179728 /nfs/dbraw/zinc/17/97/28/521179728.db2.gz GAMCCZLPEPVPNN-UHFFFAOYSA-N 0 1 322.405 3.255 10 10 DGCEMN CC(C)c1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccccc1O ZINC000183552458 528331024 /nfs/dbraw/zinc/33/10/24/528331024.db2.gz SEOUUKAFAYWZHW-OCCSQVGLSA-N 0 1 300.406 3.293 10 10 DGCEMN CCOc1ccccc1CN(C)Cc1cc2c(cc1O)OCO2 ZINC000054550887 660407517 /nfs/dbraw/zinc/40/75/17/660407517.db2.gz AKYMXDHKJFZFNY-UHFFFAOYSA-N 0 1 315.369 3.152 10 10 DGCEMN [O-]c1ccc(Br)cc1C[NH2+]CC[C@@H]1CC1(F)F ZINC000701938896 660693128 /nfs/dbraw/zinc/69/31/28/660693128.db2.gz ZOWWRXOLPUOZML-SECBINFHSA-N 0 1 306.150 3.290 10 10 DGCEMN C[C@H](C[NH2+]Cc1c([O-])cccc1Br)c1ccccn1 ZINC000706808405 660873483 /nfs/dbraw/zinc/87/34/83/660873483.db2.gz LVZKITONXLJCIO-LLVKDONJSA-N 0 1 321.218 3.443 10 10 DGCEMN Cc1ccc(O)c([C@H](C)NCc2cn(C)nc2Br)c1 ZINC000720682509 658081823 /nfs/dbraw/zinc/08/18/23/658081823.db2.gz YQFQXXBWPQKHQJ-JTQLQIEISA-N 0 1 324.222 3.047 10 10 DGCEMN CC[N@H+](Cc1cc(Br)ccc1[O-])[C@@H]1CCCOC1 ZINC000402708132 1082167956 /nfs/dbraw/zinc/16/79/56/1082167956.db2.gz BMWIUBSNFIZVCR-CYBMUJFWSA-N 0 1 314.223 3.156 10 10 DGCEMN CC[N@@H+](Cc1cc(Br)ccc1[O-])[C@@H]1CCCOC1 ZINC000402708132 1082167960 /nfs/dbraw/zinc/16/79/60/1082167960.db2.gz BMWIUBSNFIZVCR-CYBMUJFWSA-N 0 1 314.223 3.156 10 10 DGCEMN COc1ccc(OC)c([C@@H](C)NCc2ccc3c(c2)CCO3)c1 ZINC000043288575 183351477 /nfs/dbraw/zinc/35/14/77/183351477.db2.gz ICFYTBLWUCWQDZ-CYBMUJFWSA-N 0 1 313.397 3.490 10 10 DGCEMN [O-]c1ccc(Cl)cc1C[NH+]1CCC(Cn2cccn2)CC1 ZINC000122078531 226973182 /nfs/dbraw/zinc/97/31/82/226973182.db2.gz SBERVXITGADNAY-UHFFFAOYSA-N 0 1 305.809 3.154 10 10 DGCEMN [O-]c1c(Cl)cccc1C[N@@H+]1CCO[C@@H](c2cccc(O)c2)C1 ZINC000180285146 228355795 /nfs/dbraw/zinc/35/57/95/228355795.db2.gz DBQPWYFUMYHVBI-MRXNPFEDSA-N 0 1 319.788 3.325 10 10 DGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CCO[C@@H](c2cccc(O)c2)C1 ZINC000180285146 228355797 /nfs/dbraw/zinc/35/57/97/228355797.db2.gz DBQPWYFUMYHVBI-MRXNPFEDSA-N 0 1 319.788 3.325 10 10 DGCEMN C[C@H]([NH2+][C@H]1Cc2ccccc2[C@H]1O)c1cc(Cl)ccc1[O-] ZINC000248521371 432297572 /nfs/dbraw/zinc/29/75/72/432297572.db2.gz RNLSVBIIMRVJFK-GLZQIGESSA-N 0 1 303.789 3.355 10 10 DGCEMN C[C@@H](NCc1ccnn1C)c1ccc(N2CCCCC2)c(F)c1 ZINC000152177736 432311115 /nfs/dbraw/zinc/31/11/15/432311115.db2.gz XOVFQALJZQMSBG-CQSZACIVSA-N 0 1 316.424 3.400 10 10 DGCEMN C[C@@H]([NH2+][C@@H](C)c1cc(Br)ccc1[O-])[C@@H]1CCCO1 ZINC000185000329 432454289 /nfs/dbraw/zinc/45/42/89/432454289.db2.gz PSZNNPRFKWKULJ-RBZYPMLTSA-N 0 1 314.223 3.373 10 10 DGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1ccc(C)cc1O ZINC000185683137 432523712 /nfs/dbraw/zinc/52/37/12/432523712.db2.gz JJXUDPUNCLIKDT-TZMCWYRMSA-N 0 1 300.406 3.040 10 10 DGCEMN O=[N+]([O-])c1ccc(O)c(O)c1Sc1nc2ccccc2o1 ZINC000584629644 337376532 /nfs/dbraw/zinc/37/65/32/337376532.db2.gz MPRRTZWDMMUTBU-UHFFFAOYSA-N 0 1 304.283 3.298 10 10 DGCEMN C[N@@H+](CC(=O)NC(C)(C)C)Cc1cc(Cl)cc(Cl)c1[O-] ZINC000120677223 621969453 /nfs/dbraw/zinc/96/94/53/621969453.db2.gz NEBWIPFEVISJGV-UHFFFAOYSA-N 0 1 319.232 3.046 10 10 DGCEMN C[C@H]1CN(Cc2cccc(Cl)c2O)C[C@](C)(C(F)F)O1 ZINC000705038001 660829686 /nfs/dbraw/zinc/82/96/86/660829686.db2.gz MPQASBHZPVAADL-LKFCYVNXSA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@H]1C[N@H+](Cc2cccc(Cl)c2[O-])C[C@](C)(C(F)F)O1 ZINC000705038001 660829687 /nfs/dbraw/zinc/82/96/87/660829687.db2.gz MPQASBHZPVAADL-LKFCYVNXSA-N 0 1 305.752 3.290 10 10 DGCEMN C[C@H]1C[N@@H+](Cc2cccc(Cl)c2[O-])C[C@](C)(C(F)F)O1 ZINC000705038001 660829690 /nfs/dbraw/zinc/82/96/90/660829690.db2.gz MPQASBHZPVAADL-LKFCYVNXSA-N 0 1 305.752 3.290 10 10 DGCEMN CO[C@H]1C[N@@H+](Cc2cccc(Br)c2[O-])CC[C@@H]1C ZINC000188305466 661925521 /nfs/dbraw/zinc/92/55/21/661925521.db2.gz UMWGNGTUAXSBMV-GWCFXTLKSA-N 0 1 314.223 3.012 10 10 DGCEMN Oc1ccc(F)cc1CNCc1ccn(Cc2ccccc2)n1 ZINC000389949119 685198310 /nfs/dbraw/zinc/19/83/10/685198310.db2.gz VZKCMBCZFPLMLU-UHFFFAOYSA-N 0 1 311.360 3.066 10 10 DGCEMN Cc1cc(C[NH2+]Cc2cc(Br)ccc2[O-])sn1 ZINC000404307232 1082652622 /nfs/dbraw/zinc/65/26/22/1082652622.db2.gz CLWVTDMTZLYADQ-UHFFFAOYSA-N 0 1 313.220 3.209 10 10 DGCEMN COc1cccc([C@@H]2CN(Cc3cc(C)ccc3O)CCO2)c1 ZINC000093080259 193200944 /nfs/dbraw/zinc/20/09/44/193200944.db2.gz PGHRJELOFSJKNX-IBGZPJMESA-N 0 1 313.397 3.283 10 10 DGCEMN C[C@@H](N[C@@H](C)c1cn(-c2ccccc2)nn1)c1ccccc1O ZINC000179896093 228353391 /nfs/dbraw/zinc/35/33/91/228353391.db2.gz QXANHHVYILGFLB-KGLIPLIRSA-N 0 1 308.385 3.385 10 10 DGCEMN CC(C)c1nc2c(n1C)CCN(Cc1cccc(Cl)c1O)C2 ZINC000180157116 278075291 /nfs/dbraw/zinc/07/52/91/278075291.db2.gz QPMBFRXXMNRCES-UHFFFAOYSA-N 0 1 319.836 3.461 10 10 DGCEMN CCOc1ccc(O)c(CN(C)Cc2ccc(Cl)nc2)c1 ZINC000125758275 431934991 /nfs/dbraw/zinc/93/49/91/431934991.db2.gz MSLLKGSPZPFYON-UHFFFAOYSA-N 0 1 306.793 3.471 10 10 DGCEMN C[C@H]([NH2+][C@@H](C)[C@@H]1CCCO1)c1ccc(Br)cc1[O-] ZINC000185001486 432453734 /nfs/dbraw/zinc/45/37/34/432453734.db2.gz TYKFUNCFYBWHAH-BHDSKKPTSA-N 0 1 314.223 3.373 10 10 DGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Cl)ccc1O ZINC000185682330 432524061 /nfs/dbraw/zinc/52/40/61/432524061.db2.gz SRFNPYJEFYZOGE-GWCFXTLKSA-N 0 1 320.824 3.385 10 10 DGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@H](C)c1cc(C)ccc1O ZINC000185682448 522518544 /nfs/dbraw/zinc/51/85/44/522518544.db2.gz KOHVBNFGTMFSKR-TZMCWYRMSA-N 0 1 300.406 3.040 10 10 DGCEMN Cc1cnn([C@H]2CCC[N@@H+](Cc3cccc(Cl)c3[O-])C2)c1 ZINC000180140757 526268148 /nfs/dbraw/zinc/26/81/48/526268148.db2.gz VGGHVJMUJQFXTP-AWEZNQCLSA-N 0 1 305.809 3.388 10 10 DGCEMN COc1ccc(O)c([C@@H](C)NCc2nccn2CC(C)C)c1 ZINC000185545938 660229028 /nfs/dbraw/zinc/22/90/28/660229028.db2.gz XVNMKGLVVCCMNX-CYBMUJFWSA-N 0 1 303.406 3.104 10 10 DGCEMN CC(C)(C)OCC[NH2+]Cc1c([O-])cccc1Br ZINC000706821310 660873893 /nfs/dbraw/zinc/87/38/93/660873893.db2.gz BZQUXATVTSRKBG-UHFFFAOYSA-N 0 1 302.212 3.059 10 10 DGCEMN CSC1CC([NH2+]Cc2c([O-])cccc2Br)C1 ZINC000708268989 660919359 /nfs/dbraw/zinc/91/93/59/660919359.db2.gz HZFVUWISRYKWSA-UHFFFAOYSA-N 0 1 302.237 3.138 10 10 DGCEMN Cc1cc(Br)cc(CN2CCO[C@H](C)CC2)c1O ZINC000720497662 657805021 /nfs/dbraw/zinc/80/50/21/657805021.db2.gz WCKJZZAUXIYCND-LLVKDONJSA-N 0 1 314.223 3.074 10 10 DGCEMN COc1cc(CN(C)Cc2ccc(Cl)nc2)c(O)cc1C ZINC000159721977 661894149 /nfs/dbraw/zinc/89/41/49/661894149.db2.gz IBZPLLQETOWWGU-UHFFFAOYSA-N 0 1 306.793 3.390 10 10 DGCEMN CC(=O)c1cc(F)cc(C[N@H+](C(C)C)C2CCOCC2)c1[O-] ZINC000079443649 662110626 /nfs/dbraw/zinc/11/06/26/662110626.db2.gz DKXDDSZAGJLGIY-UHFFFAOYSA-N 0 1 309.381 3.123 10 10 DGCEMN COc1cccc([C@H]2CN(Cc3cccc(C)c3O)CCO2)c1 ZINC000180047677 228354133 /nfs/dbraw/zinc/35/41/33/228354133.db2.gz NQLWIMHZVLRROC-GOSISDBHSA-N 0 1 313.397 3.283 10 10 DGCEMN Cc1ccc(O)c([C@H](C)N[C@@H](C)c2nnc3n2CCCC3)c1 ZINC000185585372 228393669 /nfs/dbraw/zinc/39/36/69/228393669.db2.gz JESOZJBJQTTXDF-STQMWFEESA-N 0 1 300.406 3.040 10 10 DGCEMN [O-]c1ccc(Cl)cc1C[N@@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000092812627 431911429 /nfs/dbraw/zinc/91/14/29/431911429.db2.gz TUSFMOCCJJTBOZ-CYBMUJFWSA-N 0 1 317.820 3.375 10 10 DGCEMN [O-]c1ccc(Cl)cc1C[N@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000092812627 431911430 /nfs/dbraw/zinc/91/14/30/431911430.db2.gz TUSFMOCCJJTBOZ-CYBMUJFWSA-N 0 1 317.820 3.375 10 10 DGCEMN Cc1nc([C@H](N[C@@H](C)c2ccccc2O)c2ccccc2)n[nH]1 ZINC000154166109 432477870 /nfs/dbraw/zinc/47/78/70/432477870.db2.gz UXHGDYVOQICPFB-YVEFUNNKSA-N 0 1 308.385 3.259 10 10 DGCEMN Cc1cnn(CC[NH2+][C@@H](C)c2cc(Br)ccc2[O-])c1 ZINC000185842465 432538746 /nfs/dbraw/zinc/53/87/46/432538746.db2.gz VEGNUEUASPDQPL-NSHDSACASA-N 0 1 324.222 3.010 10 10 DGCEMN C[C@H]1CC[N@@H+](Cc2cccc(Cl)c2[O-])C[C@H]1n1ccnc1 ZINC000245863840 432866537 /nfs/dbraw/zinc/86/65/37/432866537.db2.gz PNIDRYUWTMGIGT-SWLSCSKDSA-N 0 1 305.809 3.325 10 10 DGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@@H](CC)c1ccccc1O ZINC000156314795 522514358 /nfs/dbraw/zinc/51/43/58/522514358.db2.gz LPFBPTBDZMYJOP-KBPBESRZSA-N 0 1 300.406 3.122 10 10 DGCEMN [O-]c1cccc(Br)c1C[NH2+]CC[C@@H]1CC1(F)F ZINC000706880723 660879445 /nfs/dbraw/zinc/87/94/45/660879445.db2.gz IJHGMAIRABEQDN-MRVPVSSYSA-N 0 1 306.150 3.290 10 10 DGCEMN C[C@H]([NH2+]Cc1cc(Br)ccc1[O-])c1ccns1 ZINC000715940137 661216036 /nfs/dbraw/zinc/21/60/36/661216036.db2.gz DIOGRMPKQFENPO-QMMMGPOBSA-N 0 1 313.220 3.462 10 10 DGCEMN [O-]c1ccc(Cl)cc1C[NH2+]C[C@H]1CC[C@H](C(F)(F)F)O1 ZINC000722405717 656722714 /nfs/dbraw/zinc/72/27/14/656722714.db2.gz ZXYOZJRKNQMKHN-ZYHUDNBSSA-N 0 1 309.715 3.245 10 10 DGCEMN CC[C@@H](NCc1cn(C)nc1Br)c1ccccc1O ZINC000720682580 658082071 /nfs/dbraw/zinc/08/20/71/658082071.db2.gz ZSHKEPFDSALQKX-GFCCVEGCSA-N 0 1 324.222 3.129 10 10 DGCEMN COc1cc(C)cc(CN2CCO[C@@H](c3cccs3)C2)c1O ZINC000164504484 658937554 /nfs/dbraw/zinc/93/75/54/658937554.db2.gz IEROVDIHHAQJQU-OAHLLOKOSA-N 0 1 319.426 3.344 10 10 DGCEMN CS[C@@H]1CC[C@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000390573308 685203204 /nfs/dbraw/zinc/20/32/04/685203204.db2.gz VNHRNJRKUQTWCP-ZYHUDNBSSA-N 0 1 302.237 3.138 10 10 DGCEMN Cc1noc([C@H]2CCC[N@@H+](Cc3cc(Cl)cc(C)c3O)C2)n1 ZINC000179755914 432070425 /nfs/dbraw/zinc/07/04/25/432070425.db2.gz MXLGBGGAAKXEEZ-LBPRGKRZSA-N 0 1 321.808 3.425 10 10 DGCEMN C[C@@H](N[C@H]1CCCn2ncnc21)c1ccc2ccccc2c1O ZINC000185662881 278384508 /nfs/dbraw/zinc/38/45/08/278384508.db2.gz SIPOXWFJGGHURO-WBMJQRKESA-N 0 1 308.385 3.323 10 10 DGCEMN CC[C@H]([NH2+][C@@H]1CCCOC1)c1cc(Br)ccc1[O-] ZINC000109543676 431180380 /nfs/dbraw/zinc/18/03/80/431180380.db2.gz RCWFITFJZSMEBD-YPMHNXCESA-N 0 1 314.223 3.374 10 10 DGCEMN CC[C@@H]([NH2+]Cc1ccnn1C)c1cc(Br)ccc1[O-] ZINC000071333098 431279553 /nfs/dbraw/zinc/27/95/53/431279553.db2.gz LJLNFDSFIKLXOL-CYBMUJFWSA-N 0 1 324.222 3.129 10 10 DGCEMN Cc1cc(O)c(CN2CCO[C@H](c3cccc(O)c3)C2)cc1C ZINC000093457725 431915585 /nfs/dbraw/zinc/91/55/85/431915585.db2.gz WQEAIHUOLWBEOV-IBGZPJMESA-N 0 1 313.397 3.288 10 10 DGCEMN C[C@H]([NH2+][C@@H]1c2ccccc2C[C@H]1O)c1cc(Cl)ccc1[O-] ZINC000248526652 432297502 /nfs/dbraw/zinc/29/75/02/432297502.db2.gz VDCSXADDZVQGKQ-LZVXQISVSA-N 0 1 303.789 3.355 10 10 DGCEMN C[C@@H]([NH2+]C[C@@H](O)Cc1ccccc1)c1cc(Cl)ccc1[O-] ZINC000185370070 432496174 /nfs/dbraw/zinc/49/61/74/432496174.db2.gz LHLKRFOSIZHFOS-DOMZBBRYSA-N 0 1 305.805 3.300 10 10 DGCEMN C[C@H](N[C@@H]1CCCn2ncnc21)c1ccc2ccccc2c1O ZINC000185662823 432522895 /nfs/dbraw/zinc/52/28/95/432522895.db2.gz SIPOXWFJGGHURO-BLLLJJGKSA-N 0 1 308.385 3.323 10 10 DGCEMN CC(C)c1nnc2n1CCN(Cc1cccc(Cl)c1O)[C@H]2C ZINC000188461029 432727818 /nfs/dbraw/zinc/72/78/18/432727818.db2.gz RRIASNOBOHXSII-NSHDSACASA-N 0 1 320.824 3.337 10 10 DGCEMN C[C@@H]1CC[N@@H+](Cc2cccc(Cl)c2[O-])C[C@H]1n1ccnc1 ZINC000245863832 432865994 /nfs/dbraw/zinc/86/59/94/432865994.db2.gz PNIDRYUWTMGIGT-IUODEOHRSA-N 0 1 305.809 3.325 10 10 DGCEMN COc1ccc(O)c(CN2C[C@H](c3ccccc3)OC[C@H]2C)c1 ZINC000180021848 524751024 /nfs/dbraw/zinc/75/10/24/524751024.db2.gz FIMHPVSPNJSPDG-AUUYWEPGSA-N 0 1 313.397 3.363 10 10 DGCEMN COc1cccc(CN2C[C@@H](c3ccccc3)OC[C@@H]2C)c1O ZINC000130657859 525957764 /nfs/dbraw/zinc/95/77/64/525957764.db2.gz FHLVTSATJNTXCJ-KSSFIOAISA-N 0 1 313.397 3.363 10 10 DGCEMN [O-]c1cc(Br)ccc1C[NH2+]CC[C@@H]1CC1(F)F ZINC000701937027 660693042 /nfs/dbraw/zinc/69/30/42/660693042.db2.gz VRORBWKOBGQBCA-SECBINFHSA-N 0 1 306.150 3.290 10 10 DGCEMN [O-]c1cc(Br)ccc1C[NH2+]CC[C@@H]1CCSC1 ZINC000704869985 660823031 /nfs/dbraw/zinc/82/30/31/660823031.db2.gz XFNRALBZQOIYAJ-SNVBAGLBSA-N 0 1 316.264 3.388 10 10 DGCEMN C[C@@H](NCc1c(O)cccc1Br)c1ccns1 ZINC000716032222 661216563 /nfs/dbraw/zinc/21/65/63/661216563.db2.gz BKXCVPHMCNUDPK-MRVPVSSYSA-N 0 1 313.220 3.462 10 10 DGCEMN C[C@@H]([NH2+]Cc1c([O-])cccc1Br)c1ccns1 ZINC000716032222 661216565 /nfs/dbraw/zinc/21/65/65/661216565.db2.gz BKXCVPHMCNUDPK-MRVPVSSYSA-N 0 1 313.220 3.462 10 10 DGCEMN CC1([NH2+]Cc2cc(Br)ccc2[O-])CC(F)(F)C1 ZINC000720936847 658237017 /nfs/dbraw/zinc/23/70/17/658237017.db2.gz UYQREBKBMNTKMM-UHFFFAOYSA-N 0 1 306.150 3.432 10 10 DGCEMN CC[C@H]([NH2+]C1CC(OC)C1)c1cc(Br)ccc1[O-] ZINC000229578429 659270150 /nfs/dbraw/zinc/27/01/50/659270150.db2.gz HBDRIIQTLLBZAZ-XIVSLSHWSA-N 0 1 314.223 3.373 10 10 DGCEMN COc1cc(NCc2cc(Cl)cc(Cl)c2O)nn1C ZINC000311656376 659480271 /nfs/dbraw/zinc/48/02/71/659480271.db2.gz VOMBQVYPKNOWKF-UHFFFAOYSA-N 0 1 302.161 3.053 10 10 DGCEMN COCC(C)(C)CC[NH2+]Cc1cc(Br)ccc1[O-] ZINC000718757924 662260903 /nfs/dbraw/zinc/26/09/03/662260903.db2.gz QHVPNRNRXZUNSF-UHFFFAOYSA-N 0 1 316.239 3.307 10 10 DGCEMN c1nn(-c2ccccc2)cc1CNCc1ccc2c(c1)CCO2 ZINC000054173972 1194758145 /nfs/dbraw/zinc/75/81/45/1194758145.db2.gz SVURYUQUNOUCNI-UHFFFAOYSA-N 0 1 305.381 3.097 10 10 DGCEMN CC(C)C(=O)N1CCC([NH2+][C@@H](C)c2cc(Cl)ccc2[O-])CC1 ZINC000184982659 432452021 /nfs/dbraw/zinc/45/20/21/432452021.db2.gz MMCCRTDSZPIWRC-LBPRGKRZSA-N 0 1 324.852 3.343 10 10 DGCEMN CC(C)C(=O)N1CCC([NH2+][C@H](C)c2cc(Cl)ccc2[O-])CC1 ZINC000184982673 432453076 /nfs/dbraw/zinc/45/30/76/432453076.db2.gz MMCCRTDSZPIWRC-GFCCVEGCSA-N 0 1 324.852 3.343 10 10 DGCEMN C[C@@H]([NH2+][C@@H](C)c1ccc(Br)cc1[O-])[C@@H]1CCCO1 ZINC000185001525 432453659 /nfs/dbraw/zinc/45/36/59/432453659.db2.gz TYKFUNCFYBWHAH-RBZYPMLTSA-N 0 1 314.223 3.373 10 10 DGCEMN Cc1nc2n(n1)CCC[C@@H]2N[C@@H](C)c1cc(Cl)ccc1O ZINC000186096264 432557963 /nfs/dbraw/zinc/55/79/63/432557963.db2.gz BTJOHTFTLXWKGC-ZANVPECISA-N 0 1 306.797 3.131 10 10 DGCEMN Cc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1cc(Cl)ccc1O ZINC000186096295 333216995 /nfs/dbraw/zinc/21/69/95/333216995.db2.gz BTJOHTFTLXWKGC-RNCFNFMXSA-N 0 1 306.797 3.131 10 10 DGCEMN CO[C@@H]1C[N@H+](Cc2c([O-])cccc2Br)CC[C@@H]1C ZINC000707138784 660888620 /nfs/dbraw/zinc/88/86/20/660888620.db2.gz HFJUOGGRWKFGKI-IINYFYTJSA-N 0 1 314.223 3.012 10 10 DGCEMN CO[C@@H]1C[N@@H+](Cc2c([O-])cccc2Br)CC[C@@H]1C ZINC000707138784 660888622 /nfs/dbraw/zinc/88/86/22/660888622.db2.gz HFJUOGGRWKFGKI-IINYFYTJSA-N 0 1 314.223 3.012 10 10 DGCEMN CC[N@H+](Cc1c([O-])cccc1Br)[C@@H]1CCCOC1 ZINC000707131028 660889750 /nfs/dbraw/zinc/88/97/50/660889750.db2.gz FXIJKPKIBHJGDP-LLVKDONJSA-N 0 1 314.223 3.156 10 10 DGCEMN CC[N@@H+](Cc1c([O-])cccc1Br)[C@@H]1CCCOC1 ZINC000707131028 660889753 /nfs/dbraw/zinc/88/97/53/660889753.db2.gz FXIJKPKIBHJGDP-LLVKDONJSA-N 0 1 314.223 3.156 10 10 DGCEMN CC(C)(C)OCC[NH2+]Cc1cc(Br)ccc1[O-] ZINC000308728003 655739067 /nfs/dbraw/zinc/73/90/67/655739067.db2.gz HPNQFNBIZNBCDC-UHFFFAOYSA-N 0 1 302.212 3.059 10 10 DGCEMN COC(=O)c1sccc1CN[C@@H](C)c1cc(OC)ccc1O ZINC000182371039 660048233 /nfs/dbraw/zinc/04/82/33/660048233.db2.gz IZRQGJDRJCANQS-JTQLQIEISA-N 0 1 321.398 3.100 10 10 DGCEMN C[C@@H]([NH2+]Cc1cc(Br)ccc1[O-])[C@H]1CCCCO1 ZINC000379179827 685147333 /nfs/dbraw/zinc/14/73/33/685147333.db2.gz ORCBFHPGFAWNDQ-QMTHXVAHSA-N 0 1 314.223 3.202 10 10 DGCEMN c1cc(CNCc2ccc(OCC3CC3)nc2)cc2c1OCC2 ZINC000159943806 1202606906 /nfs/dbraw/zinc/60/69/06/1202606906.db2.gz VVUFXHKRLOGHPT-UHFFFAOYSA-N 0 1 310.397 3.095 10 10 DGCEMN C[C@H]([NH2+]Cc1cc(Br)ccc1[O-])[C@@H]1CCCCO1 ZINC000379179825 685147388 /nfs/dbraw/zinc/14/73/88/685147388.db2.gz ORCBFHPGFAWNDQ-HZMBPMFUSA-N 0 1 314.223 3.202 10 10 DGCEMN [O-]c1ccc2ccccc2c1C[N@@H+]1CCC[C@H](Cn2cncn2)C1 ZINC000128553355 227011751 /nfs/dbraw/zinc/01/17/51/227011751.db2.gz GUQWDSONZKDDOX-HNNXBMFYSA-N 0 1 322.412 3.049 10 10 DGCEMN [O-]c1ccc2ccccc2c1C[N@H+]1CCC[C@H](Cn2cncn2)C1 ZINC000128553355 227011756 /nfs/dbraw/zinc/01/17/56/227011756.db2.gz GUQWDSONZKDDOX-HNNXBMFYSA-N 0 1 322.412 3.049 10 10 DGCEMN Cc1ccc([C@@H](C)N[C@H](C)c2nnc3n2CCCC3)c(O)c1 ZINC000185586012 228393574 /nfs/dbraw/zinc/39/35/74/228393574.db2.gz QNYXEPHTUWMHQO-CHWSQXEVSA-N 0 1 300.406 3.040 10 10 DGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(Cl)ccc1O ZINC000185682348 432524047 /nfs/dbraw/zinc/52/40/47/432524047.db2.gz SRFNPYJEFYZOGE-GXFFZTMASA-N 0 1 320.824 3.385 10 10 DGCEMN Cc1csc([C@H]2CN(Cc3cccc(Cl)c3O)CCO2)n1 ZINC000179975233 526445205 /nfs/dbraw/zinc/44/52/05/526445205.db2.gz GHDGZPOHJKFFTM-CYBMUJFWSA-N 0 1 324.833 3.384 10 10 DGCEMN CN(C)C[C@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccccc1 ZINC000021014262 619058042 /nfs/dbraw/zinc/05/80/42/619058042.db2.gz OCJHOLGBKDVWCJ-INIZCTEOSA-N 0 1 304.821 3.438 10 10 DGCEMN C[C@@]1(C[NH2+]Cc2c([O-])cccc2Br)CC1(F)F ZINC000706872917 660875983 /nfs/dbraw/zinc/87/59/83/660875983.db2.gz UUTFSOPKHWGAKR-NSHDSACASA-N 0 1 306.150 3.290 10 10 DGCEMN C[C@@H]([NH2+]Cc1cc(Br)ccc1[O-])c1ccns1 ZINC000715940134 661215901 /nfs/dbraw/zinc/21/59/01/661215901.db2.gz DIOGRMPKQFENPO-MRVPVSSYSA-N 0 1 313.220 3.462 10 10 DGCEMN C[C@H]([NH2+]CC[C@H](C)[S@](C)=O)c1ccc2ccccc2c1[O-] ZINC000168847368 685101892 /nfs/dbraw/zinc/10/18/92/685101892.db2.gz BISOSPXBFPINOB-OYMPBJRDSA-N 0 1 305.443 3.353 10 10 DGCEMN Cn1cc(NCc2cc(Cl)cc(Br)c2O)cn1 ZINC000708190659 1082649816 /nfs/dbraw/zinc/64/98/16/1082649816.db2.gz MIHDMAFOKGJZGW-UHFFFAOYSA-N 0 1 316.586 3.154 10 10 DGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000179987203 432075913 /nfs/dbraw/zinc/07/59/13/432075913.db2.gz BMSKWFKKLNPEHG-ZDUSSCGKSA-N 0 1 317.820 3.375 10 10 DGCEMN FC(F)Oc1ccc(N2CCC[C@@H](NCc3cocn3)C2)cc1 ZINC000192319963 432358988 /nfs/dbraw/zinc/35/89/88/432358988.db2.gz POKMMUIOIYGXAD-GFCCVEGCSA-N 0 1 323.343 3.035 10 10 DGCEMN C[C@@H]1CN(Cc2ccccc2O)C[C@@H](c2ccc(F)cc2)O1 ZINC000245613238 432850892 /nfs/dbraw/zinc/85/08/92/432850892.db2.gz OQWSDWPCDTWDQZ-ACJLOTCBSA-N 0 1 301.361 3.493 10 10 DGCEMN [O-]c1c(Cl)cc(Cl)cc1C[N@H+]1CCC[C@H]2COC[C@H]21 ZINC000368529161 434577477 /nfs/dbraw/zinc/57/74/77/434577477.db2.gz YPICMJUKXPVRDT-TVQRCGJNSA-N 0 1 302.201 3.310 10 10 DGCEMN Cc1cc([C@@H]2CN(Cc3ccccc3O)CCO2)ccc1F ZINC000179579338 534047839 /nfs/dbraw/zinc/04/78/39/534047839.db2.gz WCDQHODGHVLYFK-SFHVURJKSA-N 0 1 301.361 3.413 10 10 DGCEMN COc1ccccc1[C@@H](O)C[NH2+][C@@H](C)c1cc(Cl)ccc1[O-] ZINC000185096503 524741590 /nfs/dbraw/zinc/74/15/90/524741590.db2.gz BQROGVWEIKDTRE-ZBEGNZNMSA-N 0 1 321.804 3.438 10 10 DGCEMN C[C@@H]1CN(Cc2cc(Br)ccc2O)CCS1 ZINC000131301579 626622321 /nfs/dbraw/zinc/62/23/21/626622321.db2.gz AFAPCOAJPXZEQF-SECBINFHSA-N 0 1 302.237 3.092 10 10 DGCEMN C[C@H]1C[N@@H+](Cc2cccc(Br)c2[O-])CCS1 ZINC000131378344 626632181 /nfs/dbraw/zinc/63/21/81/626632181.db2.gz DQDPTPINDPWGNN-VIFPVBQESA-N 0 1 302.237 3.092 10 10 DGCEMN [O-]c1cc(Br)ccc1C[NH2+]CC[C@H]1CC1(F)F ZINC000701937029 660693147 /nfs/dbraw/zinc/69/31/47/660693147.db2.gz VRORBWKOBGQBCA-VIFPVBQESA-N 0 1 306.150 3.290 10 10 DGCEMN Cc1cccnc1CC[NH2+]Cc1c([O-])cccc1Br ZINC000706824783 660873810 /nfs/dbraw/zinc/87/38/10/660873810.db2.gz CCBCGMGQWBYLBE-UHFFFAOYSA-N 0 1 321.218 3.190 10 10 DGCEMN [O-]c1cccc(Br)c1C[NH2+]CC[C@H]1CC1(F)F ZINC000706880724 660879265 /nfs/dbraw/zinc/87/92/65/660879265.db2.gz IJHGMAIRABEQDN-QMMMGPOBSA-N 0 1 306.150 3.290 10 10 DGCEMN CC1(C)OCC[C@H]1C[NH2+]Cc1c([O-])cccc1Br ZINC000706883613 660879314 /nfs/dbraw/zinc/87/93/14/660879314.db2.gz QTMBLDNYEOAYDE-JTQLQIEISA-N 0 1 314.223 3.059 10 10 DGCEMN CC[N@@H+](Cc1cc(Br)cc(C)c1O)[C@H]1CCOC1 ZINC000311171304 655981412 /nfs/dbraw/zinc/98/14/12/655981412.db2.gz SWVVEANKMFBYNO-ZDUSSCGKSA-N 0 1 314.223 3.074 10 10 DGCEMN C[C@@H]1CN(Cc2cc(Cl)cc(Cl)c2[O-])C[C@@]1(C)C[NH3+] ZINC000311378311 655998937 /nfs/dbraw/zinc/99/89/37/655998937.db2.gz AFVBVKFNZQVRSU-YMTOWFKASA-N 0 1 303.233 3.116 10 10 DGCEMN COc1cc(CN2C[C@@H](C)O[C@H](C)C2)c(O)c(C(C)(C)C)c1 ZINC000125086541 656266704 /nfs/dbraw/zinc/26/67/04/656266704.db2.gz HMJQXMNJHDKZDO-CHWSQXEVSA-N 0 1 307.434 3.308 10 10 DGCEMN CO[C@@H]1C[N@H+](Cc2cc(Br)ccc2[O-])CC[C@H]1C ZINC000249247385 657041758 /nfs/dbraw/zinc/04/17/58/657041758.db2.gz XMQDNQIYDOZNPG-QMTHXVAHSA-N 0 1 314.223 3.012 10 10 DGCEMN CO[C@@H]1C[N@@H+](Cc2cc(Br)ccc2[O-])CC[C@H]1C ZINC000249247385 657041763 /nfs/dbraw/zinc/04/17/63/657041763.db2.gz XMQDNQIYDOZNPG-QMTHXVAHSA-N 0 1 314.223 3.012 10 10 DGCEMN CN(Cc1cnc(-c2ccccc2)[nH]1)c1ccc2c(c1)OCO2 ZINC000180759709 659969797 /nfs/dbraw/zinc/96/97/97/659969797.db2.gz KHVZOSDDNPHBDD-UHFFFAOYSA-N 0 1 307.353 3.442 10 10 DGCEMN COC(C)(C)[C@H](C)[NH2+]Cc1cc(Br)ccc1[O-] ZINC000720197482 662306357 /nfs/dbraw/zinc/30/63/57/662306357.db2.gz VJCCCYFOXPNYIF-VIFPVBQESA-N 0 1 302.212 3.058 10 10 DGCEMN [O-]c1ccc(Cl)cc1C[N@@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000092812626 431912052 /nfs/dbraw/zinc/91/20/52/431912052.db2.gz TUSFMOCCJJTBOZ-ZDUSSCGKSA-N 0 1 317.820 3.375 10 10 DGCEMN [O-]c1ccc(Cl)cc1C[N@H+]1CC[C@@H](CNc2ccccn2)C1 ZINC000092812626 431912054 /nfs/dbraw/zinc/91/20/54/431912054.db2.gz TUSFMOCCJJTBOZ-ZDUSSCGKSA-N 0 1 317.820 3.375 10 10 DGCEMN Cc1ccc([C@@H]2CN(Cc3cc(C)c(C)cc3O)CCO2)o1 ZINC000093864783 431918816 /nfs/dbraw/zinc/91/88/16/431918816.db2.gz VLSQQGRNVRUWJC-SFHVURJKSA-N 0 1 301.386 3.484 10 10 DGCEMN Cc1ccc([C@H]2CN(Cc3cc(C)c(C)cc3O)CCO2)o1 ZINC000093864784 431919111 /nfs/dbraw/zinc/91/91/11/431919111.db2.gz VLSQQGRNVRUWJC-GOSISDBHSA-N 0 1 301.386 3.484 10 10 DGCEMN COc1cc(Cl)cc(CN2CCC[C@H]2c2cnn(C)c2)c1O ZINC000184688746 432420712 /nfs/dbraw/zinc/42/07/12/432420712.db2.gz OYTRQLDYNFEATN-AWEZNQCLSA-N 0 1 321.808 3.125 10 10 DGCEMN Cc1nc([C@H](N[C@H](C)c2ccccc2O)c2ccccc2)n[nH]1 ZINC000154166329 432478527 /nfs/dbraw/zinc/47/85/27/432478527.db2.gz UXHGDYVOQICPFB-SJKOYZFVSA-N 0 1 308.385 3.259 10 10 DGCEMN COc1ccccc1[C@H](O)C[NH2+][C@@H](C)c1cc(Cl)ccc1[O-] ZINC000185096537 432464686 /nfs/dbraw/zinc/46/46/86/432464686.db2.gz BQROGVWEIKDTRE-MEDUHNTESA-N 0 1 321.804 3.438 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@H+]2CC[C@]3(C2)CCCOC3)c1[O-] ZINC000375284845 337007137 /nfs/dbraw/zinc/00/71/37/337007137.db2.gz VEYDPBDYGYYMFL-KRWDZBQOSA-N 0 1 323.820 3.251 10 10 DGCEMN CC(=O)c1cc(F)cc(CN2CCC(OCC(C)C)CC2)c1O ZINC000267459521 518284678 /nfs/dbraw/zinc/28/46/78/518284678.db2.gz RIDACTCDFPQWOO-UHFFFAOYSA-N 0 1 323.408 3.371 10 10 DGCEMN [O-]c1ccc(Cl)cc1C[NH2+]C[C@H]1CC[C@@H](C(F)(F)F)O1 ZINC000722405715 656722840 /nfs/dbraw/zinc/72/28/40/656722840.db2.gz ZXYOZJRKNQMKHN-PWSUYJOCSA-N 0 1 309.715 3.245 10 10 DGCEMN C[C@H]([NH2+]CC[C@H](C)[S@](C)=O)c1ccc2ccccc2c1[O-] ZINC000252803390 657635217 /nfs/dbraw/zinc/63/52/17/657635217.db2.gz BISOSPXBFPINOB-BYVOGVQKSA-N 0 1 305.443 3.353 10 10 DGCEMN [O-]c1ccc(Br)cc1C[NH2+]CCOC1CCCC1 ZINC000227441558 659154607 /nfs/dbraw/zinc/15/46/07/659154607.db2.gz APPLGZHHRUXGBC-UHFFFAOYSA-N 0 1 314.223 3.204 10 10 DGCEMN CSCCCC[NH2+]Cc1cc(Br)ccc1[O-] ZINC000076764769 661997688 /nfs/dbraw/zinc/99/76/88/661997688.db2.gz ZYSXZLSELJUAFT-UHFFFAOYSA-N 0 1 304.253 3.388 10 10 DGCEMN Cc1cccc(CNCc2ccn(Cc3ccccc3)n2)c1O ZINC000389908781 685197960 /nfs/dbraw/zinc/19/79/60/685197960.db2.gz CVSUPHNDJRVXHN-UHFFFAOYSA-N 0 1 307.397 3.235 10 10 DGCEMN C[C@H]([NH2+][C@H]1Cc2ccccc2[C@@H]1O)c1cc(Cl)ccc1[O-] ZINC000185465858 228393209 /nfs/dbraw/zinc/39/32/09/228393209.db2.gz RNLSVBIIMRVJFK-QXKQMHMISA-N 0 1 303.789 3.355 10 10 DGCEMN CN(Cc1ccc(N2CCCCC2)cc1)C[C@H](O)C(F)(F)F ZINC000121033192 431741502 /nfs/dbraw/zinc/74/15/02/431741502.db2.gz PPBICIYFWHCEEW-HNNXBMFYSA-N 0 1 316.367 3.032 10 10 DGCEMN Cc1cnn([C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000123024736 431852703 /nfs/dbraw/zinc/85/27/03/431852703.db2.gz HVSNAUDMNOTSCM-OAHLLOKOSA-N 0 1 305.809 3.388 10 10 DGCEMN Cc1cnn([C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000123024736 431852706 /nfs/dbraw/zinc/85/27/06/431852706.db2.gz HVSNAUDMNOTSCM-OAHLLOKOSA-N 0 1 305.809 3.388 10 10 DGCEMN COc1cc(OC)c(CN[C@@H](C)c2ccccc2O)c(OC)c1 ZINC000183430014 432292667 /nfs/dbraw/zinc/29/26/67/432292667.db2.gz OHRUQOPOZUFYIG-LBPRGKRZSA-N 0 1 317.385 3.269 10 10 DGCEMN C[C@H]([NH2+][C@@H]1CCCC[C@@H]1O)c1ccc(Br)cc1[O-] ZINC000185445226 432501195 /nfs/dbraw/zinc/50/11/95/432501195.db2.gz GWUJUYTWSHUPNN-BIMULSAOSA-N 0 1 314.223 3.109 10 10 DGCEMN C[C@@H](N[C@@H]1CCCn2ncnc21)c1ccc2ccccc2c1O ZINC000185662841 432522034 /nfs/dbraw/zinc/52/20/34/432522034.db2.gz SIPOXWFJGGHURO-MLGOLLRUSA-N 0 1 308.385 3.323 10 10 DGCEMN COc1cccc(CN2C[C@@H](c3ccccc3)OC[C@H]2C)c1O ZINC000130657644 525957597 /nfs/dbraw/zinc/95/75/97/525957597.db2.gz FHLVTSATJNTXCJ-KDOFPFPSSA-N 0 1 313.397 3.363 10 10 DGCEMN [O-]c1ccc(Br)cc1C[NH2+][C@H]1COc2ccccc21 ZINC000105468279 526343848 /nfs/dbraw/zinc/34/38/48/526343848.db2.gz QXWDQQDJUNIPHQ-ZDUSSCGKSA-N 0 1 320.186 3.378 10 10 DGCEMN COc1cccc(CNCc2nc3ccccc3n2C2CC2)c1O ZINC000184773348 660186084 /nfs/dbraw/zinc/18/60/84/660186084.db2.gz GKJNPOAJKGUKCB-UHFFFAOYSA-N 0 1 323.396 3.375 10 10 DGCEMN COc1ccc(O)c([C@H](C)NCc2nccn2CC(C)C)c1 ZINC000185545921 660229093 /nfs/dbraw/zinc/22/90/93/660229093.db2.gz XVNMKGLVVCCMNX-ZDUSSCGKSA-N 0 1 303.406 3.104 10 10 DGCEMN CO[C@@H](C)C[N@H+](Cc1c([O-])cccc1Br)C(C)C ZINC000707142903 660887844 /nfs/dbraw/zinc/88/78/44/660887844.db2.gz NKJIPEHYZPHTHA-NSHDSACASA-N 0 1 316.239 3.400 10 10 DGCEMN CO[C@@H](C)C[N@@H+](Cc1c([O-])cccc1Br)C(C)C ZINC000707142903 660887848 /nfs/dbraw/zinc/88/78/48/660887848.db2.gz NKJIPEHYZPHTHA-NSHDSACASA-N 0 1 316.239 3.400 10 10 DGCEMN CN(Cc1ccccc1[N+](=O)[O-])Cc1cc2c(cc1O)CCC2 ZINC000046477506 657388979 /nfs/dbraw/zinc/38/89/79/657388979.db2.gz ZWAMOPYAPAULQS-UHFFFAOYSA-N 0 1 312.369 3.421 10 10 DGCEMN C[C@@H](NCc1cc(C(N)=O)co1)c1ccc2ccccc2c1O ZINC000187704744 661902644 /nfs/dbraw/zinc/90/26/44/661902644.db2.gz AMJGQNIYQBDXJY-LLVKDONJSA-N 0 1 310.353 3.088 10 10 DGCEMN CCC[N@@H+](Cc1cnc2nc(C)cc(C)n12)Cc1ccccc1O ZINC000092705004 662334145 /nfs/dbraw/zinc/33/41/45/662334145.db2.gz NXXDVVIWOXCEPX-UHFFFAOYSA-N 0 1 324.428 3.464 10 10 DGCEMN C[N@@H+](Cc1cc(Cl)cc(Cl)c1[O-])[C@@H]1CN2CCC1CC2 ZINC000380806103 685153770 /nfs/dbraw/zinc/15/37/70/685153770.db2.gz LSJMPOSDJIXQJM-CQSZACIVSA-N 0 1 315.244 3.225 10 10 DGCEMN c1cc(CNCc2ccc3c(c2)CCO3)cc(OCC2CC2)n1 ZINC000067123191 1195594622 /nfs/dbraw/zinc/59/46/22/1195594622.db2.gz WSGQPQLTHJIVPO-UHFFFAOYSA-N 0 1 310.397 3.095 10 10 DGCEMN COc1cccc(C[N@H+]2C[C@H](c3ccccc3)OC[C@H]2C)c1O ZINC000130658042 432028742 /nfs/dbraw/zinc/02/87/42/432028742.db2.gz FHLVTSATJNTXCJ-RDTXWAMCSA-N 0 1 313.397 3.363 10 10 DGCEMN COc1cccc(CN2C[C@H](c3ccccc3)OC[C@H]2C)c1O ZINC000130658042 432028744 /nfs/dbraw/zinc/02/87/44/432028744.db2.gz FHLVTSATJNTXCJ-RDTXWAMCSA-N 0 1 313.397 3.363 10 10 DGCEMN C[C@H]([NH2+][C@@H]1CCCC[C@@H]1O)c1cc(Br)ccc1[O-] ZINC000185444734 432500146 /nfs/dbraw/zinc/50/01/46/432500146.db2.gz YYJBEATWRPKHHR-BHYNMZESSA-N 0 1 314.223 3.109 10 10 DGCEMN Cc1cnn(CC[NH2+][C@H](C)c2cc(Br)ccc2[O-])c1 ZINC000185842484 432538844 /nfs/dbraw/zinc/53/88/44/432538844.db2.gz VEGNUEUASPDQPL-LLVKDONJSA-N 0 1 324.222 3.010 10 10 DGCEMN Oc1cccc2c1[C@@H](NCc1ccn(Cc3ccccc3)n1)CC2 ZINC000296246126 432888819 /nfs/dbraw/zinc/88/88/19/432888819.db2.gz BBFANFLLLDQIIZ-SFHVURJKSA-N 0 1 319.408 3.414 10 10 DGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@@H](C)c1cc(C)ccc1O ZINC000185682415 522518471 /nfs/dbraw/zinc/51/84/71/522518471.db2.gz KOHVBNFGTMFSKR-GXTWGEPZSA-N 0 1 300.406 3.040 10 10 DGCEMN Oc1c(Cl)cccc1CN1CCO[C@@H](c2nccs2)C1 ZINC000180008074 526327003 /nfs/dbraw/zinc/32/70/03/526327003.db2.gz BWCWCJRZFVQLMZ-GFCCVEGCSA-N 0 1 310.806 3.076 10 10 DGCEMN CCOC(=O)C1CCN(C/C=C\c2ccc(N(C)C)cc2)CC1 ZINC000033299949 618622682 /nfs/dbraw/zinc/62/26/82/618622682.db2.gz XCAHGFLJDLRKJQ-WAYWQWQTSA-N 0 1 316.445 3.041 10 10 DGCEMN C[C@]1(C[NH2+]Cc2ccc(Br)cc2[O-])CC1(F)F ZINC000701016581 660649970 /nfs/dbraw/zinc/64/99/70/660649970.db2.gz WMCCITLRKNBTRU-LLVKDONJSA-N 0 1 306.150 3.290 10 10 DGCEMN [O-]c1ccc(Br)cc1C[NH2+]CC[C@H]1CC1(F)F ZINC000701938897 660693154 /nfs/dbraw/zinc/69/31/54/660693154.db2.gz ZOWWRXOLPUOZML-VIFPVBQESA-N 0 1 306.150 3.290 10 10 DGCEMN CC1(C)OCC[C@@H]1C[NH2+]Cc1c([O-])cccc1Br ZINC000706883616 660879371 /nfs/dbraw/zinc/87/93/71/660879371.db2.gz QTMBLDNYEOAYDE-SNVBAGLBSA-N 0 1 314.223 3.059 10 10 DGCEMN CC1([NH2+]Cc2ccc(Br)cc2[O-])CC(F)(F)C1 ZINC000720967996 658271134 /nfs/dbraw/zinc/27/11/34/658271134.db2.gz URYWPNRREPENEX-UHFFFAOYSA-N 0 1 306.150 3.432 10 10 DGCEMN CC1(C)SC[C@@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000390610836 685203228 /nfs/dbraw/zinc/20/32/28/685203228.db2.gz FBSOZVJLNFSNFC-NSHDSACASA-N 0 1 302.237 3.138 10 10 DGCEMN Cc1nccn1C[C@@H]1CCC[N@H+]1Cc1c([O-])ccc(Cl)c1F ZINC000191425895 282214593 /nfs/dbraw/zinc/21/45/93/282214593.db2.gz DDXWXSKCBQXXPP-LBPRGKRZSA-N 0 1 323.799 3.354 10 10 DGCEMN COc1cccc([C@H]2CN(Cc3cc(C)ccc3O)CCO2)c1 ZINC000093080264 193200782 /nfs/dbraw/zinc/20/07/82/193200782.db2.gz PGHRJELOFSJKNX-LJQANCHMSA-N 0 1 313.397 3.283 10 10 DGCEMN C[C@@H](N[C@H](C)c1ccccc1O)c1cn(-c2ccccc2)nn1 ZINC000179896115 533535820 /nfs/dbraw/zinc/53/58/20/533535820.db2.gz QXANHHVYILGFLB-ZIAGYGMSSA-N 0 1 308.385 3.385 10 10 DGCEMN CN1CCc2cc(CN[C@H]3CCOc4c(F)cccc43)ccc21 ZINC000191126168 432223179 /nfs/dbraw/zinc/22/31/79/432223179.db2.gz XBCXISKJROXPTN-KRWDZBQOSA-N 0 1 312.388 3.431 10 10 DGCEMN COc1cc(Cl)cc(CN[C@H]2COc3ccccc32)c1O ZINC000228673764 432719481 /nfs/dbraw/zinc/71/94/81/432719481.db2.gz MDUJETJSTBLPIH-ZDUSSCGKSA-N 0 1 305.761 3.278 10 10 DGCEMN CC(C)c1nnc2n1CCN(Cc1cccc(Cl)c1O)[C@@H]2C ZINC000188461002 432727401 /nfs/dbraw/zinc/72/74/01/432727401.db2.gz RRIASNOBOHXSII-LLVKDONJSA-N 0 1 320.824 3.337 10 10 DGCEMN COc1cccc(CN2C[C@@H](C)O[C@H](c3ccsc3)C2)c1O ZINC000245755908 432861537 /nfs/dbraw/zinc/86/15/37/432861537.db2.gz OPUDFSHLPALCOE-WBMJQRKESA-N 0 1 319.426 3.424 10 10 DGCEMN CCc1nc2n(n1)CCC[C@H]2N[C@H](CC)c1ccccc1O ZINC000156315187 522518371 /nfs/dbraw/zinc/51/83/71/522518371.db2.gz LPFBPTBDZMYJOP-ZIAGYGMSSA-N 0 1 300.406 3.122 10 10 DGCEMN Cc1csc([C@@H]2CN(Cc3cccc(Cl)c3O)CCO2)n1 ZINC000179975220 526424144 /nfs/dbraw/zinc/42/41/44/526424144.db2.gz GHDGZPOHJKFFTM-ZDUSSCGKSA-N 0 1 324.833 3.384 10 10 DGCEMN C[C@@H]1C[C@H]([NH2+]Cc2cc(Br)ccc2[O-])C[C@H](C)O1 ZINC000724667065 655806989 /nfs/dbraw/zinc/80/69/89/655806989.db2.gz BNKUIQPJOSACDW-IWIIMEHWSA-N 0 1 314.223 3.200 10 10 DGCEMN CCCN(CC(=O)Nc1ccccc1F)Cc1ccccc1O ZINC000170779320 659236388 /nfs/dbraw/zinc/23/63/88/659236388.db2.gz OGPUAAIMBSVXNE-UHFFFAOYSA-N 0 1 316.376 3.382 10 10 DGCEMN COC(C)(C)[C@@H](C)[NH2+]Cc1c([O-])cccc1Br ZINC000720288237 662306715 /nfs/dbraw/zinc/30/67/15/662306715.db2.gz MSQPFDFDKUGUMZ-SECBINFHSA-N 0 1 302.212 3.058 10 10 DGCEMN C[C@H]([NH2+]Cc1cc(Br)ccc1[O-])[C@H]1CCCCO1 ZINC000379179826 685147150 /nfs/dbraw/zinc/14/71/50/685147150.db2.gz ORCBFHPGFAWNDQ-IINYFYTJSA-N 0 1 314.223 3.202 10 10 DGCEMN CS[C@H]1CC[C@@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000390573305 685203559 /nfs/dbraw/zinc/20/35/59/685203559.db2.gz VNHRNJRKUQTWCP-JQWIXIFHSA-N 0 1 302.237 3.138 10 10 DGCEMN [O-]c1ccc(Cl)c(F)c1C[N@H+]1CCC[C@H]1Cn1ccnc1 ZINC000191490544 432271370 /nfs/dbraw/zinc/27/13/70/432271370.db2.gz DKZFTOFPMJJOPV-NSHDSACASA-N 0 1 309.772 3.046 10 10 DGCEMN FC(F)Oc1ccc(N2CCC[C@H](NCc3cocn3)C2)cc1 ZINC000192319958 432359238 /nfs/dbraw/zinc/35/92/38/432359238.db2.gz POKMMUIOIYGXAD-LBPRGKRZSA-N 0 1 323.343 3.035 10 10 DGCEMN COc1cccc(CN2C[C@@H](c3ccsc3)O[C@@H](C)C2)c1O ZINC000245755901 432861465 /nfs/dbraw/zinc/86/14/65/432861465.db2.gz OPUDFSHLPALCOE-LRDDRELGSA-N 0 1 319.426 3.424 10 10 DGCEMN CC(=O)c1cc(F)cc(C[N@H+](C)CCc2ncc(C)s2)c1[O-] ZINC000157642401 518282581 /nfs/dbraw/zinc/28/25/81/518282581.db2.gz GZVIRIRYNQRBTJ-UHFFFAOYSA-N 0 1 322.405 3.173 10 10 DGCEMN CC(=O)c1cc(F)cc(C[N@@H+](C)CCc2ncc(C)s2)c1[O-] ZINC000157642401 518282588 /nfs/dbraw/zinc/28/25/88/518282588.db2.gz GZVIRIRYNQRBTJ-UHFFFAOYSA-N 0 1 322.405 3.173 10 10 DGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@H](CC)c1ccccc1O ZINC000156315055 522514222 /nfs/dbraw/zinc/51/42/22/522514222.db2.gz LPFBPTBDZMYJOP-KGLIPLIRSA-N 0 1 300.406 3.122 10 10 DGCEMN CC[C@H]([NH2+][C@H]1CCO[C@H]1C)c1cc(Br)ccc1[O-] ZINC000251136224 522758871 /nfs/dbraw/zinc/75/88/71/522758871.db2.gz ZJHCCHLRKOXBPW-XDTLVQLUSA-N 0 1 314.223 3.373 10 10 DGCEMN COc1ccc(O)c(CN2C[C@@H](c3ccccc3)OC[C@H]2C)c1 ZINC000180021822 524745888 /nfs/dbraw/zinc/74/58/88/524745888.db2.gz FIMHPVSPNJSPDG-KUHUBIRLSA-N 0 1 313.397 3.363 10 10 DGCEMN CC[C@@H]([NH2+][C@@H]1CCCOC1)c1cc(Br)ccc1[O-] ZINC000109543680 529203231 /nfs/dbraw/zinc/20/32/31/529203231.db2.gz RCWFITFJZSMEBD-DGCLKSJQSA-N 0 1 314.223 3.374 10 10 DGCEMN COC(=O)[C@H](NCc1cccc(Cl)c1O)c1ccccc1 ZINC000154657033 620699711 /nfs/dbraw/zinc/69/97/11/620699711.db2.gz VVYDQEPWUKEPCP-CQSZACIVSA-N 0 1 305.761 3.050 10 10 DGCEMN COC(=O)[C@@H](NCc1cccc(Cl)c1O)c1ccccc1 ZINC000154657157 620699589 /nfs/dbraw/zinc/69/95/89/620699589.db2.gz VVYDQEPWUKEPCP-AWEZNQCLSA-N 0 1 305.761 3.050 10 10 DGCEMN CN(C)C[C@@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccccc1 ZINC000021014260 619058087 /nfs/dbraw/zinc/05/80/87/619058087.db2.gz OCJHOLGBKDVWCJ-MRXNPFEDSA-N 0 1 304.821 3.438 10 10 DGCEMN CCCN(Cc1nc(-c2ccoc2)no1)Cc1ccccc1O ZINC000105609012 630848190 /nfs/dbraw/zinc/84/81/90/630848190.db2.gz JUXOCGYMYXBURS-UHFFFAOYSA-N 0 1 313.357 3.447 10 10 DGCEMN [O-]c1cccc(Br)c1C[NH2+]CC[C@@H]1CCSC1 ZINC000704819777 660820573 /nfs/dbraw/zinc/82/05/73/660820573.db2.gz BSPJAZKCKLMPGN-SNVBAGLBSA-N 0 1 316.264 3.388 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@H](C)[C@H]1[NH2+]Cc1c([O-])cccc1Br ZINC000706883728 660879363 /nfs/dbraw/zinc/87/93/63/660879363.db2.gz XRYHMOYNVUXNOQ-LFNDISMMSA-N 0 1 314.223 3.056 10 10 DGCEMN CC[N@H+](Cc1c([O-])cccc1Br)[C@H]1CCCOC1 ZINC000707131032 660889719 /nfs/dbraw/zinc/88/97/19/660889719.db2.gz FXIJKPKIBHJGDP-NSHDSACASA-N 0 1 314.223 3.156 10 10 DGCEMN CC[N@@H+](Cc1c([O-])cccc1Br)[C@H]1CCCOC1 ZINC000707131032 660889722 /nfs/dbraw/zinc/88/97/22/660889722.db2.gz FXIJKPKIBHJGDP-NSHDSACASA-N 0 1 314.223 3.156 10 10 DGCEMN CC[C@@H]([NH2+]C1CC(OC)C1)c1cc(Br)ccc1[O-] ZINC000229578419 659270075 /nfs/dbraw/zinc/27/00/75/659270075.db2.gz HBDRIIQTLLBZAZ-GCZXYKMCSA-N 0 1 314.223 3.373 10 10 DGCEMN COCC(C)(C)CC[NH2+]Cc1c([O-])cccc1Br ZINC000718740469 662261114 /nfs/dbraw/zinc/26/11/14/662261114.db2.gz LXBDFUNWCQFONB-UHFFFAOYSA-N 0 1 316.239 3.307 10 10 DGCEMN C[C@H](CC[NH2+][C@@H](C)c1ccc2ccccc2c1[O-])[S@](C)=O ZINC000168847434 685102064 /nfs/dbraw/zinc/10/20/64/685102064.db2.gz BISOSPXBFPINOB-RRMDADRESA-N 0 1 305.443 3.353 10 10 DGCEMN CC[C@@H]([NH2+][C@H](C)C(C)(C)O)c1cc(Br)ccc1[O-] ZINC000393969223 685220390 /nfs/dbraw/zinc/22/03/90/685220390.db2.gz WXLHKLHKNSCJGP-BXKDBHETSA-N 0 1 316.239 3.355 10 10 DGCEMN Cc1ccc(C[NH2+]Cc2cc(Br)ccc2[O-])nc1 ZINC000400944941 1093928813 /nfs/dbraw/zinc/92/88/13/1093928813.db2.gz RKRFUSCUEDDJAO-UHFFFAOYSA-N 0 1 307.191 3.148 10 10 DGCEMN Oc1cc2c(cc1C[N@@H+]1CC=C(c3cccs3)CC1)OCO2 ZINC000117865055 431580807 /nfs/dbraw/zinc/58/08/07/431580807.db2.gz WWRGIDIREGNQEB-UHFFFAOYSA-N 0 1 315.394 3.472 10 10 DGCEMN Cc1ccc(O)c(CN2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)c1 ZINC000092094918 431908049 /nfs/dbraw/zinc/90/80/49/431908049.db2.gz QTAKTAXVDKZVAH-RHSMWYFYSA-N 0 1 319.351 3.287 10 10 DGCEMN C[C@H](NCc1ccnn1C)c1ccc(N2CCCCC2)c(F)c1 ZINC000152177646 432311604 /nfs/dbraw/zinc/31/16/04/432311604.db2.gz XOVFQALJZQMSBG-AWEZNQCLSA-N 0 1 316.424 3.400 10 10 DGCEMN C[C@H](N[C@H]1CCCn2ncnc21)c1cc2c(cc1O)CCCC2 ZINC000185663035 432521886 /nfs/dbraw/zinc/52/18/86/432521886.db2.gz TVAMKFBXOPUEOC-LRDDRELGSA-N 0 1 312.417 3.048 10 10 DGCEMN Cc1cnn(CC[NH2+][C@H](C)c2ccc(Br)cc2[O-])c1 ZINC000185843709 432537614 /nfs/dbraw/zinc/53/76/14/432537614.db2.gz WPWCIINUVFQKBM-LLVKDONJSA-N 0 1 324.222 3.010 10 10 DGCEMN Oc1cccc2c1[C@H](NCc1ccn(Cc3ccccc3)n1)CC2 ZINC000296246118 432888842 /nfs/dbraw/zinc/88/88/42/432888842.db2.gz BBFANFLLLDQIIZ-GOSISDBHSA-N 0 1 319.408 3.414 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@@H+](C(C)C)[C@@H]2CCOC2)c1[O-] ZINC000291148210 433225967 /nfs/dbraw/zinc/22/59/67/433225967.db2.gz ADNULUHCWHTVNM-CQSZACIVSA-N 0 1 311.809 3.248 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@H+](C(C)C)[C@@H]2CCOC2)c1[O-] ZINC000291148210 433225980 /nfs/dbraw/zinc/22/59/80/433225980.db2.gz ADNULUHCWHTVNM-CQSZACIVSA-N 0 1 311.809 3.248 10 10 DGCEMN [O-]c1cc(Br)ccc1C[NH2+]CC[C@H]1CCSC1 ZINC000704869982 660823248 /nfs/dbraw/zinc/82/32/48/660823248.db2.gz XFNRALBZQOIYAJ-JTQLQIEISA-N 0 1 316.264 3.388 10 10 DGCEMN Cc1ccc(O)c([C@@H](C)NCc2cn(C)nc2Br)c1 ZINC000720682512 658082243 /nfs/dbraw/zinc/08/22/43/658082243.db2.gz YQFQXXBWPQKHQJ-SNVBAGLBSA-N 0 1 324.222 3.047 10 10 DGCEMN COc1cc(C)cc(C[N@H+]2CCC[C@H](C(F)(F)F)C2)c1O ZINC000192483989 658433997 /nfs/dbraw/zinc/43/39/97/658433997.db2.gz VVOQZXPHVBJRKI-LBPRGKRZSA-N 0 1 303.324 3.484 10 10 DGCEMN CO[C@H]1C[N@H+](Cc2cc(Br)ccc2[O-])CC[C@@H]1C ZINC000188296119 661924918 /nfs/dbraw/zinc/92/49/18/661924918.db2.gz XMQDNQIYDOZNPG-HZMBPMFUSA-N 0 1 314.223 3.012 10 10 DGCEMN CO[C@H]1C[N@@H+](Cc2cc(Br)ccc2[O-])CC[C@@H]1C ZINC000188296119 661924920 /nfs/dbraw/zinc/92/49/20/661924920.db2.gz XMQDNQIYDOZNPG-HZMBPMFUSA-N 0 1 314.223 3.012 10 10 DGCEMN CO[C@H]1C[N@H+](Cc2cc(Br)ccc2[O-])CC[C@H]1C ZINC000188296092 661925001 /nfs/dbraw/zinc/92/50/01/661925001.db2.gz XMQDNQIYDOZNPG-YGRLFVJLSA-N 0 1 314.223 3.012 10 10 DGCEMN CO[C@H]1C[N@@H+](Cc2cc(Br)ccc2[O-])CC[C@H]1C ZINC000188296092 661925002 /nfs/dbraw/zinc/92/50/02/661925002.db2.gz XMQDNQIYDOZNPG-YGRLFVJLSA-N 0 1 314.223 3.012 10 10 DGCEMN CC1(C)CC[C@@H](C[NH2+]Cc2cc(Br)ccc2[O-])O1 ZINC000189723785 661988916 /nfs/dbraw/zinc/98/89/16/661988916.db2.gz YTSUXPNQYOBHRG-LBPRGKRZSA-N 0 1 314.223 3.202 10 10 DGCEMN CCCN(CCC)c1ccc(CN2CCC3(C2)OCCO3)cc1 ZINC000093013612 662342942 /nfs/dbraw/zinc/34/29/42/662342942.db2.gz NQYDTMVOYSGTKN-UHFFFAOYSA-N 0 1 318.461 3.262 10 10 DGCEMN C[C@@H](NCc1sncc1Br)c1ccccc1O ZINC000722818267 1103591057 /nfs/dbraw/zinc/59/10/57/1103591057.db2.gz IWQYDSANQZFTGI-MRVPVSSYSA-N 0 1 313.220 3.462 10 10 DGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CC[C@H](CNc2ccccn2)C1 ZINC000179987213 432075255 /nfs/dbraw/zinc/07/52/55/432075255.db2.gz BMSKWFKKLNPEHG-CYBMUJFWSA-N 0 1 317.820 3.375 10 10 DGCEMN [O-]c1ccc(Br)cc1C[NH2+]Cc1cccc(O)c1 ZINC000383928162 685169209 /nfs/dbraw/zinc/16/92/09/685169209.db2.gz IZCKKCITFYEZHG-UHFFFAOYSA-N 0 1 308.175 3.150 10 10 DGCEMN Cc1nc(C[C@@H]2CCC[N@H+](Cc3cc(Cl)ccc3[O-])C2)no1 ZINC000092813965 431912238 /nfs/dbraw/zinc/91/22/38/431912238.db2.gz YHXIPQLQGVWUON-LBPRGKRZSA-N 0 1 321.808 3.192 10 10 DGCEMN Cc1nc(C[C@@H]2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)no1 ZINC000092813965 431912241 /nfs/dbraw/zinc/91/22/41/431912241.db2.gz YHXIPQLQGVWUON-LBPRGKRZSA-N 0 1 321.808 3.192 10 10 DGCEMN Cc1nc([C@@H](N[C@@H](C)c2ccccc2O)c2ccccc2)n[nH]1 ZINC000154166217 432478403 /nfs/dbraw/zinc/47/84/03/432478403.db2.gz UXHGDYVOQICPFB-SJCJKPOMSA-N 0 1 308.385 3.259 10 10 DGCEMN CCc1nc2n(n1)CCC[C@@H]2N[C@H](C)c1ccc(C)cc1O ZINC000185683119 432524665 /nfs/dbraw/zinc/52/46/65/432524665.db2.gz JJXUDPUNCLIKDT-OCCSQVGLSA-N 0 1 300.406 3.040 10 10 DGCEMN CC(=O)c1cc(Cl)cc(C[N@H+](C)[C@H]2CCN(C)[C@H](C)C2)c1[O-] ZINC000177291969 432609330 /nfs/dbraw/zinc/60/93/30/432609330.db2.gz WJMJADUDRHCCAF-ABAIWWIYSA-N 0 1 324.852 3.163 10 10 DGCEMN CCc1nnc(C[NH2+]Cc2cc(Cl)cc(Cl)c2[O-])s1 ZINC000289979043 432980720 /nfs/dbraw/zinc/98/07/20/432980720.db2.gz ZOPWKBYXBAKUDM-UHFFFAOYSA-N 0 1 318.229 3.403 10 10 DGCEMN Cc1cccc(CN2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)c1O ZINC000180778432 524410341 /nfs/dbraw/zinc/41/03/41/524410341.db2.gz ZJQSQWJGNPWLRA-RHSMWYFYSA-N 0 1 319.351 3.287 10 10 DGCEMN C[C@H]([NH2+]CC1(C)OCCCO1)c1ccc2ccccc2c1[O-] ZINC000190670557 525316135 /nfs/dbraw/zinc/31/61/35/525316135.db2.gz SUUXWZFRQZEPTI-ZDUSSCGKSA-N 0 1 301.386 3.349 10 10 DGCEMN C[C@H]([NH2+][C@@H](C)[C@@H]1CCCO1)c1cc(Br)ccc1[O-] ZINC000185000297 525523159 /nfs/dbraw/zinc/52/31/59/525523159.db2.gz PSZNNPRFKWKULJ-BHDSKKPTSA-N 0 1 314.223 3.373 10 10 DGCEMN CO[C@@H]1C[N@H+](Cc2cc(Br)ccc2[O-])CC[C@@H]1C ZINC000221275364 618621201 /nfs/dbraw/zinc/62/12/01/618621201.db2.gz XMQDNQIYDOZNPG-IINYFYTJSA-N 0 1 314.223 3.012 10 10 DGCEMN CO[C@@H]1C[N@@H+](Cc2cc(Br)ccc2[O-])CC[C@@H]1C ZINC000221275364 618621203 /nfs/dbraw/zinc/62/12/03/618621203.db2.gz XMQDNQIYDOZNPG-IINYFYTJSA-N 0 1 314.223 3.012 10 10 DGCEMN C[C@H]1O[C@@H](C)[C@H](C)[C@@H]1[NH2+]Cc1c([O-])cccc1Br ZINC000706883731 660879396 /nfs/dbraw/zinc/87/93/96/660879396.db2.gz XRYHMOYNVUXNOQ-RZGXBDKHSA-N 0 1 314.223 3.056 10 10 DGCEMN C[C@H](CC[NH2+][C@@H](C)c1ccc2ccccc2c1[O-])[S@](C)=O ZINC000252803389 657635117 /nfs/dbraw/zinc/63/51/17/657635117.db2.gz BISOSPXBFPINOB-BHVCSQLQSA-N 0 1 305.443 3.353 10 10 DGCEMN COc1cc(C)cc(C[N@H+]2CCC[C@@H](C(F)(F)F)C2)c1O ZINC000192484000 658434105 /nfs/dbraw/zinc/43/41/05/658434105.db2.gz VVOQZXPHVBJRKI-GFCCVEGCSA-N 0 1 303.324 3.484 10 10 DGCEMN COC(=O)[C@]1(C)CCCN1Cc1ccc(N2CCCCC2)cc1 ZINC000189991837 662000379 /nfs/dbraw/zinc/00/03/79/662000379.db2.gz JJVJCXZFGHKROJ-IBGZPJMESA-N 0 1 316.445 3.204 10 10 DGCEMN C[C@@H]([NH2+]Cc1cc(Br)ccc1[O-])[C@@H]1CCCCO1 ZINC000379179828 685147218 /nfs/dbraw/zinc/14/72/18/685147218.db2.gz ORCBFHPGFAWNDQ-YGRLFVJLSA-N 0 1 314.223 3.202 10 10 DGCEMN CC[C@H]([NH2+][C@H]1CCO[C@@H]1C)c1cc(Br)ccc1[O-] ZINC000134243337 432074418 /nfs/dbraw/zinc/07/44/18/432074418.db2.gz ZJHCCHLRKOXBPW-ICCXJUOJSA-N 0 1 314.223 3.373 10 10 DGCEMN CC[C@H]([NH2+][C@@H]1CCO[C@@H]1C)c1cc(Br)ccc1[O-] ZINC000134243290 432075189 /nfs/dbraw/zinc/07/51/89/432075189.db2.gz ZJHCCHLRKOXBPW-JIMOISOXSA-N 0 1 314.223 3.373 10 10 DGCEMN CC[C@@H](C(=O)Nc1ccc(N)cc1)N1CCc2ccccc2C1 ZINC000062460731 184238162 /nfs/dbraw/zinc/23/81/62/184238162.db2.gz XZDSCWMKXOMQOQ-SFHVURJKSA-N 0 1 309.413 3.044 10 10 DGCEMN CCC[N@H+]1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000000011665 431112416 /nfs/dbraw/zinc/11/24/16/431112416.db2.gz HLRBSTGXOFUEHW-OAHLLOKOSA-N 0 1 311.381 3.336 10 10 DGCEMN CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000000011665 431112423 /nfs/dbraw/zinc/11/24/23/431112423.db2.gz HLRBSTGXOFUEHW-OAHLLOKOSA-N 0 1 311.381 3.336 10 10 DGCEMN Cc1cnn([C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3O)C2)c1 ZINC000123024968 431852511 /nfs/dbraw/zinc/85/25/11/431852511.db2.gz HVSNAUDMNOTSCM-HNNXBMFYSA-N 0 1 305.809 3.388 10 10 DGCEMN Cc1cnn([C@H]2CCC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)c1 ZINC000123024968 431852515 /nfs/dbraw/zinc/85/25/15/431852515.db2.gz HVSNAUDMNOTSCM-HNNXBMFYSA-N 0 1 305.809 3.388 10 10 DGCEMN Cc1nc(C[C@H]2CCC[N@H+](Cc3cc(Cl)ccc3[O-])C2)no1 ZINC000092813966 431911743 /nfs/dbraw/zinc/91/17/43/431911743.db2.gz 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