smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(O)c(CN[C@H]2CON(C(=O)OC(C)(C)C)C2)c1 ZINC000722503073 778744988 /nfs/dbraw/zinc/74/49/88/778744988.db2.gz QZSQNWQUNNGMSK-GFCCVEGCSA-N 0 3 324.377 2.041 10 10 DECEHN Oc1cc2c(cc1CN1CC[C@H](Oc3cccnc3)C1)OCO2 ZINC000124412459 402178472 /nfs/dbraw/zinc/17/84/72/402178472.db2.gz FIEVRQXHOHMUAA-AWEZNQCLSA-N 0 3 314.341 2.169 10 10 DECEHN CCc1nc2n(n1)C[C@@H]([NH2+][C@H](C)c1cc(OC)ccc1[O-])CC2 ZINC000185995342 402396250 /nfs/dbraw/zinc/39/62/50/402396250.db2.gz LNLPIHCTHABEQM-NEPJUHHUSA-N 0 3 316.405 2.220 10 10 DECEHN C[N@@H+]1CCCC[C@H]1CN1CCN(Cc2cc(F)ccc2[O-])CC1 ZINC000180088525 523798012 /nfs/dbraw/zinc/79/80/12/523798012.db2.gz ACAIZRFHNCIMAR-KRWDZBQOSA-N 0 3 321.440 2.133 10 10 DECEHN C[N@H+]1CCCC[C@H]1CN1CCN(Cc2cc(F)ccc2[O-])CC1 ZINC000180088525 523798017 /nfs/dbraw/zinc/79/80/17/523798017.db2.gz ACAIZRFHNCIMAR-KRWDZBQOSA-N 0 3 321.440 2.133 10 10 DECEHN C[C@@H]1C[C@@H](N(C)C(=O)/C=C/c2ccc(O)c(O)c2)CCN1C ZINC000181118459 525243721 /nfs/dbraw/zinc/24/37/21/525243721.db2.gz DBPFASWTNHEQDG-FROLJDDGSA-N 0 3 304.390 2.052 10 10 DECEHN COc1cc(Cl)cc(C[NH2+]CC[C@H](C)[S@](C)=O)c1[O-] ZINC000169094231 646603360 /nfs/dbraw/zinc/60/33/60/646603360.db2.gz BJEVZXHIRVVJAP-ZRNGKTOUSA-N 0 3 305.827 2.301 10 10 DECEHN CN(C)c1noc([C@@H]2CCC[N@H+](Cc3ccccc3[O-])C2)n1 ZINC000194936266 529818904 /nfs/dbraw/zinc/81/89/04/529818904.db2.gz KDOIDBPQKRVLHH-CYBMUJFWSA-N 0 3 302.378 2.221 10 10 DECEHN CN(C)c1noc([C@@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)n1 ZINC000194936266 529818905 /nfs/dbraw/zinc/81/89/05/529818905.db2.gz KDOIDBPQKRVLHH-CYBMUJFWSA-N 0 3 302.378 2.221 10 10 DECEHN CCc1nc2n(n1)C[C@H]([NH2+][C@@H](C)c1cc(OC)ccc1[O-])CC2 ZINC000185995292 402396104 /nfs/dbraw/zinc/39/61/04/402396104.db2.gz LNLPIHCTHABEQM-NWDGAFQWSA-N 0 3 316.405 2.220 10 10 DECEHN CCOCCN1CCN(Cc2cc(OC)ccc2O)C[C@H]1CC ZINC000180087787 519921804 /nfs/dbraw/zinc/92/18/04/519921804.db2.gz JKVCHJKITZOMFB-MRXNPFEDSA-N 0 3 322.449 2.334 10 10 DECEHN COc1cccc([O-])c1C[NH2+]C[C@@H]1CCC2(CCOCC2)[C@@H]1O ZINC000801734725 645435839 /nfs/dbraw/zinc/43/58/39/645435839.db2.gz JUDGGQJMJVJKSS-SUMWQHHRSA-N 0 3 321.417 2.058 10 10 DECEHN COCC[C@@H](COC)[NH2+]Cc1cc(Cl)cc(OC)c1[O-] ZINC000380685636 685398180 /nfs/dbraw/zinc/39/81/80/685398180.db2.gz DJQJLHDFPJQMAP-LBPRGKRZSA-N 0 3 303.786 2.195 10 10 DECEHN C[C@@H](O)CN1CCN(Cc2ccc(N3CCCCC3)cc2)CC1 ZINC000188733867 684361927 /nfs/dbraw/zinc/36/19/27/684361927.db2.gz NZQXUKZRVBLYME-QGZVFWFLSA-N 0 3 317.477 2.175 10 10 DECEHN CCOCCN1CCN(Cc2cccc(OCC)c2O)C[C@H]1C ZINC000245764178 685117853 /nfs/dbraw/zinc/11/78/53/685117853.db2.gz QKQASLOIRUIZTG-OAHLLOKOSA-N 0 3 322.449 2.334 10 10 DECEHN COc1ccc([O-])c([C@H](C)[NH2+]CCNC(=O)c2ccccc2)c1 ZINC000185203111 402334224 /nfs/dbraw/zinc/33/42/24/402334224.db2.gz MSDOGJKMULWZCE-ZDUSSCGKSA-N 0 3 314.385 2.481 10 10 DECEHN C[C@H]([NH2+]C[C@@H]1CN(C)CCO1)c1cc2c(cc1[O-])CCCC2 ZINC000185974068 402394086 /nfs/dbraw/zinc/39/40/86/402394086.db2.gz DASHRNVXVXUQSK-XJKSGUPXSA-N 0 3 304.434 2.252 10 10 DECEHN CN(C)[C@H]1CCN(C(=O)NCc2ccc(N3CCCC3)cc2)C1 ZINC000170830847 402530384 /nfs/dbraw/zinc/53/03/84/402530384.db2.gz OAQGJHNJUCTNKO-KRWDZBQOSA-N 0 3 316.449 2.132 10 10 DECEHN CCN(CC)c1ccc(CNC(=O)N2CC[C@@H](N(C)C)C2)cc1 ZINC000170832171 402530728 /nfs/dbraw/zinc/53/07/28/402530728.db2.gz NHWFVHUJVGOPAV-QGZVFWFLSA-N 0 3 318.465 2.378 10 10 DECEHN Cn1cc([C@H]2OCCC[C@@H]2NCc2ccc3c(c2)CCO3)cn1 ZINC000275400060 403102308 /nfs/dbraw/zinc/10/23/08/403102308.db2.gz CLTMDFDAZIXEDQ-FUHWJXTLSA-N 0 3 313.401 2.365 10 10 DECEHN CCC[C@H](C(=O)NCc1ccc2c(c1)CCCN2C)N(C)C ZINC000162505161 520982700 /nfs/dbraw/zinc/98/27/00/520982700.db2.gz LNQDTZQWCAYRBN-QGZVFWFLSA-N 0 3 303.450 2.416 10 10 DECEHN COc1cccc([O-])c1C[NH2+]C[C@@H]1CCC2(CCOCC2)[C@H]1O ZINC000801734724 645435856 /nfs/dbraw/zinc/43/58/56/645435856.db2.gz JUDGGQJMJVJKSS-GUYCJALGSA-N 0 3 321.417 2.058 10 10 DECEHN CCOCCN1CCN(Cc2cc3c(cc2O)CCC3)CC1 ZINC000171890223 646717015 /nfs/dbraw/zinc/71/70/15/646717015.db2.gz ZBPJLXOJTYWUKV-UHFFFAOYSA-N 0 3 304.434 2.035 10 10 DECEHN CCOCCN1CCN(Cc2cc(OCC)ccc2O)C[C@@H]1C ZINC000120898746 684102212 /nfs/dbraw/zinc/10/22/12/684102212.db2.gz ZQIALEIOYQQMAR-HNNXBMFYSA-N 0 3 322.449 2.334 10 10 DECEHN CC[C@@H]1CN(Cc2ccc(N(C)C)cc2)CCN1CCOC ZINC000120907854 684102984 /nfs/dbraw/zinc/10/29/84/684102984.db2.gz DPONXDYKQDFAJD-QGZVFWFLSA-N 0 3 305.466 2.295 10 10 DECEHN CCN1CCC[C@H](NC(=O)N[C@H](C)c2cc(OC)ccc2O)C1 ZINC000245811490 685118708 /nfs/dbraw/zinc/11/87/08/685118708.db2.gz HEESRAKJRZEUBX-OLZOCXBDSA-N 0 3 321.421 2.245 10 10 DECEHN CCc1nc2n(n1)C[C@H]([NH2+][C@H](C)c1cc(F)ccc1[O-])CC2 ZINC000185996231 402395800 /nfs/dbraw/zinc/39/58/00/402395800.db2.gz LCRRIKUTQGMAMY-ZYHUDNBSSA-N 0 3 304.369 2.351 10 10 DECEHN CCOc1ccc(O)c(CN2CCC[C@@H](n3cncn3)C2)c1 ZINC000179470099 402591044 /nfs/dbraw/zinc/59/10/44/402591044.db2.gz MVZAEJCDLHPMBM-CQSZACIVSA-N 0 3 302.378 2.220 10 10 DECEHN C[C@@H]1C[C@H](N(C)C(=O)NCc2ccc(N(C)C)cc2)CCN1C ZINC000173188564 402687740 /nfs/dbraw/zinc/68/77/40/402687740.db2.gz FHJSTBRXWCTWSH-RHSMWYFYSA-N 0 3 318.465 2.377 10 10 DECEHN COc1ccc([O-])c([C@H](C)[NH2+]C[C@H](C)CN2CCOCC2)c1 ZINC000185504873 286339220 /nfs/dbraw/zinc/33/92/20/286339220.db2.gz DQEJIFHDPILDKL-KBPBESRZSA-N 0 3 308.422 2.020 10 10 DECEHN COc1ccnc(NC2CC[NH+](Cc3ccccc3[O-])CC2)n1 ZINC000191689183 225115999 /nfs/dbraw/zinc/11/59/99/225115999.db2.gz PICZHWLJCWIWIN-UHFFFAOYSA-N 0 3 314.389 2.267 10 10 DECEHN CCOc1ccc([O-])c(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)c1 ZINC000128569917 521142402 /nfs/dbraw/zinc/14/24/02/521142402.db2.gz LBGKAFPTKPLBFT-AWEZNQCLSA-N 0 3 316.405 2.295 10 10 DECEHN CCOc1ccc([O-])c(C[N@H+]2CCC[C@H](Cn3cncn3)C2)c1 ZINC000128569917 521142408 /nfs/dbraw/zinc/14/24/08/521142408.db2.gz LBGKAFPTKPLBFT-AWEZNQCLSA-N 0 3 316.405 2.295 10 10 DECEHN [O-]c1ccc(F)cc1C[NH+]1CCC(Nc2cccnn2)CC1 ZINC000180092922 526350042 /nfs/dbraw/zinc/35/00/42/526350042.db2.gz ATGIHQJJKXSSOV-UHFFFAOYSA-N 0 3 302.353 2.398 10 10 DECEHN COC(=O)/C(C)=C/CN(C)Cc1ccc(N2CCOCC2)cc1 ZINC000748809757 638593280 /nfs/dbraw/zinc/59/32/80/638593280.db2.gz JQKJZKZPAXUNPM-OVCLIPMQSA-N 0 3 318.417 2.074 10 10 DECEHN COc1cccc([O-])c1C[NH2+]C[C@H]1CCC2(CCOCC2)[C@H]1O ZINC000801734723 645435760 /nfs/dbraw/zinc/43/57/60/645435760.db2.gz JUDGGQJMJVJKSS-DYVFJYSZSA-N 0 3 321.417 2.058 10 10 DECEHN COc1ccc(C[NH2+]CC2CN(C(=O)OC(C)(C)C)C2)c([O-])c1 ZINC000397878767 790229441 /nfs/dbraw/zinc/22/94/41/790229441.db2.gz MGYFUAMCNXHNLH-UHFFFAOYSA-N 0 3 322.405 2.357 10 10 DECEHN [O-]c1ccccc1C[NH2+]Cc1cnc(N2CCOCC2)c(F)c1 ZINC000185069849 402322412 /nfs/dbraw/zinc/32/24/12/402322412.db2.gz OZRRYHFWDOWRPQ-UHFFFAOYSA-N 0 3 317.364 2.053 10 10 DECEHN Cc1cc([O-])c(C[N@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)cc1C ZINC000245714061 225221481 /nfs/dbraw/zinc/22/14/81/225221481.db2.gz GOFHHWGEBVTIFN-WBVHZDCISA-N 0 3 304.434 2.162 10 10 DECEHN Cc1cc([O-])c(C[N@@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)cc1C ZINC000245714061 225221487 /nfs/dbraw/zinc/22/14/87/225221487.db2.gz GOFHHWGEBVTIFN-WBVHZDCISA-N 0 3 304.434 2.162 10 10 DECEHN O=C(C[NH2+]Cc1ccccc1[O-])N1CCc2sccc2C1 ZINC000105484073 526884755 /nfs/dbraw/zinc/88/47/55/526884755.db2.gz ALLIXQKKBNQSIA-UHFFFAOYSA-N 0 3 302.399 2.128 10 10 DECEHN CN(C)C[C@H]1CN(Cc2cc(C(C)(C)C)cc(O)c2O)CCO1 ZINC000153011211 647337101 /nfs/dbraw/zinc/33/71/01/647337101.db2.gz KJAQZFUAWNJRGX-HNNXBMFYSA-N 0 3 322.449 2.158 10 10 DECEHN Cc1cc([O-])c(C[N@@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)cc1C ZINC000245714057 402482615 /nfs/dbraw/zinc/48/26/15/402482615.db2.gz GOFHHWGEBVTIFN-RDJZCZTQSA-N 0 3 304.434 2.162 10 10 DECEHN Cc1cc([O-])c(C[N@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)cc1C ZINC000245714057 402482618 /nfs/dbraw/zinc/48/26/18/402482618.db2.gz GOFHHWGEBVTIFN-RDJZCZTQSA-N 0 3 304.434 2.162 10 10 DECEHN CC[C@H]1CN(Cc2ccc(N(C)C)cc2)CCN1C[C@H](C)O ZINC000245734190 402484205 /nfs/dbraw/zinc/48/42/05/402484205.db2.gz KHEAUDZXCWFWSV-RDJZCZTQSA-N 0 3 305.466 2.030 10 10 DECEHN CCOc1ccc(O)c(CN2CCC[C@H](n3cncn3)C2)c1 ZINC000179470090 402591039 /nfs/dbraw/zinc/59/10/39/402591039.db2.gz MVZAEJCDLHPMBM-AWEZNQCLSA-N 0 3 302.378 2.220 10 10 DECEHN Cc1ccc(O)c([C@@H](C)N[C@@H]2CCN(C3CCOCC3)C2=O)c1 ZINC000368212678 227005977 /nfs/dbraw/zinc/00/59/77/227005977.db2.gz PJIGGIPWQVGOCW-CZUORRHYSA-N 0 3 318.417 2.131 10 10 DECEHN CC(C)C[C@H](CN(C)C)NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000180708268 519335052 /nfs/dbraw/zinc/33/50/52/519335052.db2.gz BEVPNPRVXFCAQN-IZPAUZPXSA-N 0 3 306.406 2.204 10 10 DECEHN C[C@H]1CN(C2CC[NH+](Cc3cc(F)ccc3[O-])CC2)CCO1 ZINC000179945118 524577653 /nfs/dbraw/zinc/57/76/53/524577653.db2.gz ZAXOLAIJLXULLL-ZDUSSCGKSA-N 0 3 308.397 2.216 10 10 DECEHN CN(C)C[C@H](NC(=O)c1cccc(O)c1O)c1ccccc1 ZINC000186798631 636566141 /nfs/dbraw/zinc/56/61/41/636566141.db2.gz LSLWYPALTRAHKE-AWEZNQCLSA-N 0 3 300.358 2.131 10 10 DECEHN CCO[C@@H]1C[C@@H]([NH2+]Cc2ccc(OC)cc2[O-])C12CCOCC2 ZINC000185658997 649581862 /nfs/dbraw/zinc/58/18/62/649581862.db2.gz KEPCUBIZKSLQQQ-IAGOWNOFSA-N 0 3 321.417 2.465 10 10 DECEHN C[NH+](C)C1CC(NCc2cc(Br)cc(F)c2[O-])C1 ZINC000715737060 792509564 /nfs/dbraw/zinc/50/95/64/792509564.db2.gz KCOUQXPWJZRZGT-UHFFFAOYSA-N 0 3 317.202 2.476 10 10 DECEHN COc1ccc(N2CCN(C3CN(C(C)(C)C)C3)CC2)cc1 ZINC000087492705 185226839 /nfs/dbraw/zinc/22/68/39/185226839.db2.gz QYEHBPCDKFIKOG-UHFFFAOYSA-N 0 3 303.450 2.300 10 10 DECEHN Oc1cc2c(cc1CN1CC[C@@H](Oc3cccnc3)C1)OCO2 ZINC000124412305 402178767 /nfs/dbraw/zinc/17/87/67/402178767.db2.gz FIEVRQXHOHMUAA-CQSZACIVSA-N 0 3 314.341 2.169 10 10 DECEHN Cc1cccc(C[NH+]2CCC(N3CCO[C@@H](C)C3)CC2)c1[O-] ZINC000179784874 402600251 /nfs/dbraw/zinc/60/02/51/402600251.db2.gz QKRAFWQTBMSULW-HNNXBMFYSA-N 0 3 304.434 2.386 10 10 DECEHN Cc1ccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@H+]3C)c([O-])c1O ZINC000182519021 402696113 /nfs/dbraw/zinc/69/61/13/402696113.db2.gz ZAYDWTGUTVTDTI-YHWZYXNKSA-N 0 3 304.390 2.151 10 10 DECEHN Cc1ccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@@H+]3C)c([O-])c1O ZINC000182519021 402696115 /nfs/dbraw/zinc/69/61/15/402696115.db2.gz ZAYDWTGUTVTDTI-YHWZYXNKSA-N 0 3 304.390 2.151 10 10 DECEHN CC(=O)c1cc(F)cc(CN2CCCN(C3CC3)CC2)c1O ZINC000175676433 402824781 /nfs/dbraw/zinc/82/47/81/402824781.db2.gz YGFLBQYATPHKDP-UHFFFAOYSA-N 0 3 306.381 2.404 10 10 DECEHN CC[C@H]([NH2+][C@H]1CCN(C2CCOCC2)C1=O)c1ccccc1[O-] ZINC000367640846 405112125 /nfs/dbraw/zinc/11/21/25/405112125.db2.gz AAWUVHZLJVYPQM-HOTGVXAUSA-N 0 3 318.417 2.213 10 10 DECEHN NCC[C@H]([NH3+])c1c(Br)ccc(Br)c1[O-] ZINC000306577661 356404511 /nfs/dbraw/zinc/40/45/11/356404511.db2.gz LNYXHLNJIKPUPP-ZETCQYMHSA-N 0 3 324.016 2.266 10 10 DECEHN N[C@@H](CC[NH3+])c1c(Br)ccc(Br)c1[O-] ZINC000306577661 356404514 /nfs/dbraw/zinc/40/45/14/356404514.db2.gz LNYXHLNJIKPUPP-ZETCQYMHSA-N 0 3 324.016 2.266 10 10 DECEHN CCOc1ccc(O)c(CN2CCN(C[C@@H](C)O)[C@H](CC)C2)c1 ZINC000120753269 402001076 /nfs/dbraw/zinc/00/10/76/402001076.db2.gz KCWBYYWTDVYEPZ-GDBMZVCRSA-N 0 3 322.449 2.068 10 10 DECEHN CCOc1ccc(O)c(CN2CCN(C[C@@H](C)O)[C@@H](CC)C2)c1 ZINC000120753429 402001122 /nfs/dbraw/zinc/00/11/22/402001122.db2.gz KCWBYYWTDVYEPZ-ZBFHGGJFSA-N 0 3 322.449 2.068 10 10 DECEHN Cc1nc(CN2CCC[N@H+](Cc3cc(C)ccc3[O-])CC2)no1 ZINC000179212738 402581574 /nfs/dbraw/zinc/58/15/74/402581574.db2.gz IXLGTHSJIFBCPO-UHFFFAOYSA-N 0 3 316.405 2.100 10 10 DECEHN Cc1nc(CN2CCC[N@@H+](Cc3cc(C)ccc3[O-])CC2)no1 ZINC000179212738 402581575 /nfs/dbraw/zinc/58/15/75/402581575.db2.gz IXLGTHSJIFBCPO-UHFFFAOYSA-N 0 3 316.405 2.100 10 10 DECEHN Cc1nc(CN2CCCN(Cc3cc(C)ccc3O)CC2)no1 ZINC000179212738 402581577 /nfs/dbraw/zinc/58/15/77/402581577.db2.gz IXLGTHSJIFBCPO-UHFFFAOYSA-N 0 3 316.405 2.100 10 10 DECEHN O=C1[C@H]([NH2+]Cc2ccccc2[O-])CCN1Cc1ccc(F)cc1 ZINC000191769632 402690563 /nfs/dbraw/zinc/69/05/63/402690563.db2.gz PVLDVPKIHSZZMM-MRXNPFEDSA-N 0 3 314.360 2.422 10 10 DECEHN CCN(CC)c1ccc(CN2CCN(CCO)[C@@H](C)C2)cc1 ZINC000250117431 636258767 /nfs/dbraw/zinc/25/87/67/636258767.db2.gz UPZUWIBLDWXYMY-INIZCTEOSA-N 0 3 305.466 2.031 10 10 DECEHN Cc1cnn(CCN[C@H](C)c2ccc(N3CCOCC3)cc2)c1 ZINC000123835925 402149252 /nfs/dbraw/zinc/14/92/52/402149252.db2.gz YSKOVCMCEWNXPH-MRXNPFEDSA-N 0 3 314.433 2.379 10 10 DECEHN CCc1nc2n(n1)C[C@@H]([NH2+][C@@H](C)c1cc(F)ccc1[O-])CC2 ZINC000185996217 402395943 /nfs/dbraw/zinc/39/59/43/402395943.db2.gz LCRRIKUTQGMAMY-JQWIXIFHSA-N 0 3 304.369 2.351 10 10 DECEHN CCO[P@H](=O)[C@H]([NH3+])c1c(Br)ccc(N)c1[O-] ZINC000382739265 405032367 /nfs/dbraw/zinc/03/23/67/405032367.db2.gz CIXGKWYGWWUZOW-VIFPVBQESA-N 0 3 309.100 2.205 10 10 DECEHN CCO[P@@H](=O)[C@H]([NH3+])c1c(Br)ccc(N)c1[O-] ZINC000382739265 405032371 /nfs/dbraw/zinc/03/23/71/405032371.db2.gz CIXGKWYGWWUZOW-VIFPVBQESA-N 0 3 309.100 2.205 10 10 DECEHN CC(C)C[C@@H](CN(C)C)NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000180708250 519775162 /nfs/dbraw/zinc/77/51/62/519775162.db2.gz BEVPNPRVXFCAQN-OWNNVSBGSA-N 0 3 306.406 2.204 10 10 DECEHN C[N@@H+]1CCCC[C@@H]1CN1CCN(Cc2cc(F)ccc2[O-])CC1 ZINC000180088509 523794424 /nfs/dbraw/zinc/79/44/24/523794424.db2.gz ACAIZRFHNCIMAR-QGZVFWFLSA-N 0 3 321.440 2.133 10 10 DECEHN C[N@H+]1CCCC[C@@H]1CN1CCN(Cc2cc(F)ccc2[O-])CC1 ZINC000180088509 523794430 /nfs/dbraw/zinc/79/44/30/523794430.db2.gz ACAIZRFHNCIMAR-QGZVFWFLSA-N 0 3 321.440 2.133 10 10 DECEHN CCN(CC)c1ccc(CN2CCN(C[C@@H](C)O)[C@H](C)C2)cc1 ZINC000120662691 684098900 /nfs/dbraw/zinc/09/89/00/684098900.db2.gz ZWBSQQFAYTYZPK-IAGOWNOFSA-N 0 3 319.493 2.420 10 10 DECEHN CCN(CC)c1ccc(CN2CCN(C[C@H](C)O)[C@H](C)C2)cc1 ZINC000245814152 685118828 /nfs/dbraw/zinc/11/88/28/685118828.db2.gz ZWBSQQFAYTYZPK-SJORKVTESA-N 0 3 319.493 2.420 10 10 DECEHN CCS(=O)(=O)C1(C[NH2+][C@@H](C)c2cc(F)ccc2[O-])CC1 ZINC000703583861 1086523528 /nfs/dbraw/zinc/52/35/28/1086523528.db2.gz OMUNCFHEMIUMPZ-JTQLQIEISA-N 0 3 301.383 2.149 10 10 DECEHN C[C@H]1CN(C2CCN(Cc3ccc(N(C)C)cc3)CC2)CCO1 ZINC000092078552 402001555 /nfs/dbraw/zinc/00/15/55/402001555.db2.gz XZARVDQRRWBBNN-INIZCTEOSA-N 0 3 317.477 2.438 10 10 DECEHN Cc1nccn1C[C@@H]1CCC[N@@H+]1Cc1cc2c(cc1[O-])OCO2 ZINC000176071863 402276247 /nfs/dbraw/zinc/27/62/47/402276247.db2.gz XLHVRSNDLHCLBS-AWEZNQCLSA-N 0 3 315.373 2.290 10 10 DECEHN Cc1nccn1C[C@@H]1CCC[N@H+]1Cc1cc2c(cc1[O-])OCO2 ZINC000176071863 402276248 /nfs/dbraw/zinc/27/62/48/402276248.db2.gz XLHVRSNDLHCLBS-AWEZNQCLSA-N 0 3 315.373 2.290 10 10 DECEHN COc1ccc([O-])c(C[N@@H+]2CCCC[C@H]2CN2CCOCC2)c1 ZINC000180027609 402605494 /nfs/dbraw/zinc/60/54/94/402605494.db2.gz YUPFCGJRPGBQMH-INIZCTEOSA-N 0 3 320.433 2.088 10 10 DECEHN COc1ccc([O-])c(C[N@H+]2CCCC[C@H]2CN2CCOCC2)c1 ZINC000180027609 402605496 /nfs/dbraw/zinc/60/54/96/402605496.db2.gz YUPFCGJRPGBQMH-INIZCTEOSA-N 0 3 320.433 2.088 10 10 DECEHN Cc1cccc(C[N@@H+]2CCCC[C@H]2CN2CCOCC2)c1[O-] ZINC000180027451 402605591 /nfs/dbraw/zinc/60/55/91/402605591.db2.gz QZZVSPPEEOELPR-KRWDZBQOSA-N 0 3 304.434 2.387 10 10 DECEHN Cc1cccc(C[N@H+]2CCCC[C@H]2CN2CCOCC2)c1[O-] ZINC000180027451 402605592 /nfs/dbraw/zinc/60/55/92/402605592.db2.gz QZZVSPPEEOELPR-KRWDZBQOSA-N 0 3 304.434 2.387 10 10 DECEHN CN1CCc2cc(CN[C@H]3CCO[C@@H]3c3ccnn3C)ccc21 ZINC000583616623 405775277 /nfs/dbraw/zinc/77/52/77/405775277.db2.gz UAWFZGLSYIJHCA-YJBOKZPZSA-N 0 3 312.417 2.032 10 10 DECEHN COc1ccc([O-])c([C@H](C)[NH2+]C[C@@H](C)CN2CCOCC2)c1 ZINC000185504891 295168457 /nfs/dbraw/zinc/16/84/57/295168457.db2.gz DQEJIFHDPILDKL-KGLIPLIRSA-N 0 3 308.422 2.020 10 10 DECEHN CC(C)(C)OC(=O)[C@@H]1CCN(Cc2ccc(N)cc2)[C@H](N)C1 ZINC000090624499 185307189 /nfs/dbraw/zinc/30/71/89/185307189.db2.gz KNQIECLGZYEYSX-HIFRSBDPSA-N 0 3 305.422 2.107 10 10 DECEHN COc1cccc(CNC(=O)N[C@H](CC(C)C)CN(C)C)c1O ZINC000073722939 191347994 /nfs/dbraw/zinc/34/79/94/191347994.db2.gz VNHBEZGRPHLNDR-CQSZACIVSA-N 0 3 323.437 2.176 10 10 DECEHN [N-]=[N+]=CC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1ccccc1 ZINC000096448566 402089272 /nfs/dbraw/zinc/08/92/72/402089272.db2.gz HBBTVBVEUAMLQE-OAHLLOKOSA-O 0 3 309.349 2.298 10 10 DECEHN CC[C@@H](C)[C@@H](N)C(=O)N1CCCN(c2ccc(OC)cc2)CC1 ZINC000178724624 402530807 /nfs/dbraw/zinc/53/08/07/402530807.db2.gz INSZTQVEIGKQRB-RHSMWYFYSA-N 0 3 319.449 2.107 10 10 DECEHN CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1ccc(C)c(O)c1[O-] ZINC000182533203 402697228 /nfs/dbraw/zinc/69/72/28/402697228.db2.gz KDRYKXBLCBDKOS-CHWSQXEVSA-N 0 3 304.390 2.105 10 10 DECEHN CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1ccc(C)c(O)c1[O-] ZINC000182533203 402697230 /nfs/dbraw/zinc/69/72/30/402697230.db2.gz KDRYKXBLCBDKOS-CHWSQXEVSA-N 0 3 304.390 2.105 10 10 DECEHN CCCOc1ccc(C[N@@H+]2CC[C@H](N3CCOCC3)C2)c([O-])c1 ZINC000156015771 520351106 /nfs/dbraw/zinc/35/11/06/520351106.db2.gz OYQFFCPQSQDEFV-INIZCTEOSA-N 0 3 320.433 2.088 10 10 DECEHN CCCOc1ccc(C[N@H+]2CC[C@H](N3CCOCC3)C2)c([O-])c1 ZINC000156015771 520351111 /nfs/dbraw/zinc/35/11/11/520351111.db2.gz OYQFFCPQSQDEFV-INIZCTEOSA-N 0 3 320.433 2.088 10 10 DECEHN Cc1cccc(C[C@@H](CO)[NH2+]Cc2cc3c(cc2[O-])OCO3)c1 ZINC000189003673 524466602 /nfs/dbraw/zinc/46/66/02/524466602.db2.gz CAUJZBHAOXSQAH-HNNXBMFYSA-N 0 3 315.369 2.123 10 10 DECEHN COc1cccc([O-])c1C[NH2+]C[C@H]1CCC2(CCOCC2)[C@@H]1O ZINC000801734722 645435728 /nfs/dbraw/zinc/43/57/28/645435728.db2.gz JUDGGQJMJVJKSS-CXAGYDPISA-N 0 3 321.417 2.058 10 10 DECEHN CC[C@@H](CO)N1CCN(Cc2ccc(N(CC)CC)cc2)CC1 ZINC000093740381 684051332 /nfs/dbraw/zinc/05/13/32/684051332.db2.gz UJTAJHDKYVPNKO-SFHVURJKSA-N 0 3 319.493 2.421 10 10 DECEHN CCN(CC)c1ccc(CN2CCN(C[C@H](C)O)[C@@H](C)C2)cc1 ZINC000245814150 685118502 /nfs/dbraw/zinc/11/85/02/685118502.db2.gz ZWBSQQFAYTYZPK-IRXDYDNUSA-N 0 3 319.493 2.420 10 10 DECEHN Cc1ccc(O)c(CN[C@@H]2CON(C(=O)OC(C)(C)C)C2)c1 ZINC000722502592 778744313 /nfs/dbraw/zinc/74/43/13/778744313.db2.gz YHJOPARBJTXUOW-ZDUSSCGKSA-N 0 3 308.378 2.341 10 10 DECEHN CCc1nc2n(n1)C[C@@H]([NH2+][C@@H](C)c1cc(OC)ccc1[O-])CC2 ZINC000185995306 402396196 /nfs/dbraw/zinc/39/61/96/402396196.db2.gz LNLPIHCTHABEQM-RYUDHWBXSA-N 0 3 316.405 2.220 10 10 DECEHN CCC[C@@H](C(=O)N1CCN(c2ccc(OC)cc2)CC1)N(C)C ZINC000179176399 276268667 /nfs/dbraw/zinc/26/86/67/276268667.db2.gz ZAXNPMCFZHZQCN-KRWDZBQOSA-N 0 3 319.449 2.074 10 10 DECEHN Cc1c([C@H]2OCC[C@@H]2NCc2ccc3c(c2)CCO3)cnn1C ZINC000328645975 231282338 /nfs/dbraw/zinc/28/23/38/231282338.db2.gz ZWWLSSCMCVNKKW-FUHWJXTLSA-N 0 3 313.401 2.283 10 10 DECEHN CCO[C@@H]1C[C@H]([NH2+]Cc2cccc(OC)c2[O-])C12CCOCC2 ZINC000185657395 402367506 /nfs/dbraw/zinc/36/75/06/402367506.db2.gz KYOBBBMHFKUSKO-JKSUJKDBSA-N 0 3 321.417 2.465 10 10 DECEHN CCN(CC)c1ccc(CNC(=O)N2CC[C@H](N(C)C)C2)cc1 ZINC000170832169 402530995 /nfs/dbraw/zinc/53/09/95/402530995.db2.gz NHWFVHUJVGOPAV-KRWDZBQOSA-N 0 3 318.465 2.378 10 10 DECEHN [O-]c1cc2c(cc1C[N@@H+]1CC[C@]3(O)CCCC[C@H]3C1)OCO2 ZINC000247035971 534449161 /nfs/dbraw/zinc/44/91/61/534449161.db2.gz MKLIBPXYEOSIDD-SUMWQHHRSA-N 0 3 305.374 2.248 10 10 DECEHN [O-]c1cc2c(cc1C[N@H+]1CC[C@]3(O)CCCC[C@H]3C1)OCO2 ZINC000247035971 534449165 /nfs/dbraw/zinc/44/91/65/534449165.db2.gz MKLIBPXYEOSIDD-SUMWQHHRSA-N 0 3 305.374 2.248 10 10 DECEHN CCS(=O)(=O)C1(C[NH2+][C@H](C)c2cc(F)ccc2[O-])CC1 ZINC000703583862 1086522864 /nfs/dbraw/zinc/52/28/64/1086522864.db2.gz OMUNCFHEMIUMPZ-SNVBAGLBSA-N 0 3 301.383 2.149 10 10 DECEHN COc1cccc(C[NH2+]C[C@H]2CCC3(CCOCC3)[C@@H]2O)c1[O-] ZINC000374685537 533513008 /nfs/dbraw/zinc/51/30/08/533513008.db2.gz FAKIXDNOWBXRLZ-RHSMWYFYSA-N 0 3 321.417 2.058 10 10 DECEHN COc1cccc(C[NH2+]C[C@H]2CCC3(CCOCC3)[C@H]2O)c1[O-] ZINC000374685536 533513266 /nfs/dbraw/zinc/51/32/66/533513266.db2.gz FAKIXDNOWBXRLZ-PBHICJAKSA-N 0 3 321.417 2.058 10 10 DECEHN CCOc1ccc(O)c(CN2CCN(C[C@H](C)O)[C@H](CC)C2)c1 ZINC000245733088 402483996 /nfs/dbraw/zinc/48/39/96/402483996.db2.gz KCWBYYWTDVYEPZ-GOEBONIOSA-N 0 3 322.449 2.068 10 10 DECEHN CCOc1cccc(CN2CCN(C[C@H](C)O)[C@H](CC)C2)c1O ZINC000245754900 402485476 /nfs/dbraw/zinc/48/54/76/402485476.db2.gz OLGATDQDDXFZKE-GOEBONIOSA-N 0 3 322.449 2.068 10 10 DECEHN CN1CC[C@H](NC(=O)c2cccc(O)c2O)[C@@H]1c1ccccc1 ZINC000193148874 402767459 /nfs/dbraw/zinc/76/74/59/402767459.db2.gz FYRDBXPSBCWXBQ-HOCLYGCPSA-N 0 3 312.369 2.273 10 10 DECEHN CCO[C@H]1C[C@@H]([NH2+]Cc2cc(OC)ccc2[O-])C12CCOCC2 ZINC000186407097 402428951 /nfs/dbraw/zinc/42/89/51/402428951.db2.gz KHCKQLVVSQGJDE-SJORKVTESA-N 0 3 321.417 2.465 10 10 DECEHN CC[C@@H]1CN(Cc2ccc(N(C)C)cc2)CCN1C[C@H](C)O ZINC000245734185 402483970 /nfs/dbraw/zinc/48/39/70/402483970.db2.gz KHEAUDZXCWFWSV-DOTOQJQBSA-N 0 3 305.466 2.030 10 10 DECEHN [N-]=[N+]=CC(=O)C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000096291050 402076166 /nfs/dbraw/zinc/07/61/66/402076166.db2.gz FZGYKAXNGRCXMI-INIZCTEOSA-N 0 3 320.328 2.293 10 10 DECEHN O=C1[C@@H]([NH2+]Cc2ccccc2[O-])CCN1Cc1ccc(F)cc1 ZINC000191769645 402690781 /nfs/dbraw/zinc/69/07/81/402690781.db2.gz PVLDVPKIHSZZMM-INIZCTEOSA-N 0 3 314.360 2.422 10 10 DECEHN CCOc1ccc(O)c(CN2CCS[C@@H]3COCC[C@H]32)c1 ZINC000247273712 225231741 /nfs/dbraw/zinc/23/17/41/225231741.db2.gz YFQUYWQZROOXJP-GDBMZVCRSA-N 0 3 309.431 2.497 10 10 DECEHN CCOc1ccc([O-])c(C[N@@H+]2CCS[C@@H]3COCC[C@H]32)c1 ZINC000247273712 225231744 /nfs/dbraw/zinc/23/17/44/225231744.db2.gz YFQUYWQZROOXJP-GDBMZVCRSA-N 0 3 309.431 2.497 10 10 DECEHN CCOc1ccc([O-])c(C[N@H+]2CCS[C@@H]3COCC[C@H]32)c1 ZINC000247273712 225231748 /nfs/dbraw/zinc/23/17/48/225231748.db2.gz YFQUYWQZROOXJP-GDBMZVCRSA-N 0 3 309.431 2.497 10 10 DECEHN Cc1ccc([C@H](C)[NH2+][C@@H]2CCN(C3CCOCC3)C2=O)c([O-])c1 ZINC000368212559 227005837 /nfs/dbraw/zinc/00/58/37/227005837.db2.gz OXWDQYPAQBFGHE-XJKSGUPXSA-N 0 3 318.417 2.131 10 10 DECEHN CCN1CCN([C@H]2CC[N@H+](Cc3cc(Cl)ccc3[O-])C2)CC1 ZINC000093132941 402011849 /nfs/dbraw/zinc/01/18/49/402011849.db2.gz LWTXYDWYMFCWHL-INIZCTEOSA-N 0 3 323.868 2.257 10 10 DECEHN CCN1CCN([C@H]2CC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)CC1 ZINC000093132941 402011851 /nfs/dbraw/zinc/01/18/51/402011851.db2.gz LWTXYDWYMFCWHL-INIZCTEOSA-N 0 3 323.868 2.257 10 10 DECEHN Oc1ccccc1CN1CCN(C[C@@H](O)c2ccccc2)CC1 ZINC000179571548 402595434 /nfs/dbraw/zinc/59/54/34/402595434.db2.gz OZISHVWNKAVENC-LJQANCHMSA-N 0 3 312.413 2.243 10 10 DECEHN Cc1ccc([O-])c(C[N@H+]2CCC[C@@H]([C@@H](O)c3nccn3C)C2)c1 ZINC000245705081 534194124 /nfs/dbraw/zinc/19/41/24/534194124.db2.gz BURTUXDBSWBGKU-RHSMWYFYSA-N 0 3 315.417 2.380 10 10 DECEHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@@H]([C@@H](O)c3nccn3C)C2)c1 ZINC000245705081 534194128 /nfs/dbraw/zinc/19/41/28/534194128.db2.gz BURTUXDBSWBGKU-RHSMWYFYSA-N 0 3 315.417 2.380 10 10 DECEHN Cc1ccc(C(=O)N[C@H](CN(C)C)c2ccccc2)c(O)c1O ZINC000181809367 526211163 /nfs/dbraw/zinc/21/11/63/526211163.db2.gz PMVARTAPTCLXJF-OAHLLOKOSA-N 0 3 314.385 2.439 10 10 DECEHN COc1cc(Cl)cc(C[NH2+]CC[C@@H](C)[S@@](C)=O)c1[O-] ZINC000169094492 646603078 /nfs/dbraw/zinc/60/30/78/646603078.db2.gz BJEVZXHIRVVJAP-HOGDKLEQSA-N 0 3 305.827 2.301 10 10 DECEHN C[C@H]([NH2+]C[C@H]1CN(C)CCO1)c1cc2c(cc1[O-])CCCC2 ZINC000185974104 402394007 /nfs/dbraw/zinc/39/40/07/402394007.db2.gz DASHRNVXVXUQSK-BBRMVZONSA-N 0 3 304.434 2.252 10 10 DECEHN O=C(c1cccc(O)c1[O-])N1CCCC[C@@H]([NH+]2CCCC2)C1 ZINC000193046646 402762320 /nfs/dbraw/zinc/76/23/20/402762320.db2.gz DVEDWXCYTQCNHP-CYBMUJFWSA-N 0 3 304.390 2.188 10 10 DECEHN Cc1cc(C(=O)NC[C@@H]2CCCN2C)c(C)n1-c1ccccn1 ZINC000194697691 685074632 /nfs/dbraw/zinc/07/46/32/685074632.db2.gz ZILZOFSUYAJEJE-HNNXBMFYSA-N 0 3 312.417 2.313 10 10 DECEHN CC(C)(C)OC(=O)N1C[C@H](NCc2cc(F)ccc2O)CO1 ZINC000722499918 778742464 /nfs/dbraw/zinc/74/24/64/778742464.db2.gz DZIQNNGCUPOXCW-LBPRGKRZSA-N 0 3 312.341 2.172 10 10 DECEHN CC(C)NC(=O)CCN[C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000177864629 402441594 /nfs/dbraw/zinc/44/15/94/402441594.db2.gz KTQXLLQRPCYMRY-OAHLLOKOSA-N 0 3 319.449 2.089 10 10 DECEHN C[C@H](N[C@H]1CCCOC1)c1ccc(N2CCOCC2)c(F)c1 ZINC000177934165 402445604 /nfs/dbraw/zinc/44/56/04/402445604.db2.gz YFTCGSHXDRYTBD-ZFWWWQNUSA-N 0 3 308.397 2.492 10 10 DECEHN CC(C)(C)OC(=O)N1CCc2cc(N3CCNCC3)ccc21 ZINC000089209542 275521270 /nfs/dbraw/zinc/52/12/70/275521270.db2.gz CGNIPFBHWHMTGN-UHFFFAOYSA-N 0 3 303.406 2.394 10 10 DECEHN CCOCCN1CCN(Cc2cc(C)cc(OC)c2O)C[C@H]1C ZINC000246829799 685137713 /nfs/dbraw/zinc/13/77/13/685137713.db2.gz QENUMRVXQSQWRQ-OAHLLOKOSA-N 0 3 322.449 2.252 10 10 DECEHN CN(C)c1ccc(CN2CCCN(c3cccnn3)CC2)cc1 ZINC000093149771 193208264 /nfs/dbraw/zinc/20/82/64/193208264.db2.gz PIUXKVQPNNPTSO-UHFFFAOYSA-N 0 3 311.433 2.255 10 10 DECEHN Cc1ccc([O-])c(C[NH+]2CCC(N3CCO[C@@H](C)C3)CC2)c1 ZINC000092079740 402001348 /nfs/dbraw/zinc/00/13/48/402001348.db2.gz AOKBIWWDNCHRGS-HNNXBMFYSA-N 0 3 304.434 2.386 10 10 DECEHN C[C@@H]1CN(C2CC[NH+](Cc3cc(F)ccc3[O-])CC2)CCO1 ZINC000179945100 402604378 /nfs/dbraw/zinc/60/43/78/402604378.db2.gz ZAXOLAIJLXULLL-CYBMUJFWSA-N 0 3 308.397 2.216 10 10 DECEHN [O-]c1cc(Br)ccc1CN1CC[NH+]2CCC1CC2 ZINC000722814487 776842673 /nfs/dbraw/zinc/84/26/73/776842673.db2.gz OFJJJDLLBHRQBV-UHFFFAOYSA-N 0 3 311.223 2.435 10 10 DECEHN CN1CC[C@H](NC(=O)c2cccc(O)c2O)[C@H]1c1ccccc1 ZINC000248718955 529806156 /nfs/dbraw/zinc/80/61/56/529806156.db2.gz FYRDBXPSBCWXBQ-GOEBONIOSA-N 0 3 312.369 2.273 10 10 DECEHN COc1ccc([O-])c([C@@H](C)[NH2+]C[C@@H](C)CN2CCOCC2)c1 ZINC000185504931 402357302 /nfs/dbraw/zinc/35/73/02/402357302.db2.gz DQEJIFHDPILDKL-ZIAGYGMSSA-N 0 3 308.422 2.020 10 10 DECEHN Cc1ccc(O)c([C@H](C)N[C@H]2CCN(C3CCOCC3)C2=O)c1 ZINC000368212674 227005701 /nfs/dbraw/zinc/00/57/01/227005701.db2.gz PJIGGIPWQVGOCW-BBRMVZONSA-N 0 3 318.417 2.131 10 10 DECEHN COc1cc(Cl)cc(C[NH2+]C2CCC(C(N)=O)CC2)c1[O-] ZINC000228674174 646636895 /nfs/dbraw/zinc/63/68/95/646636895.db2.gz RHWGXCWVTOIWKB-UHFFFAOYSA-N 0 3 312.797 2.188 10 10 DECEHN CCOCCN1CCN(Cc2cccc(OCC)c2O)C[C@@H]1C ZINC000120879932 684102378 /nfs/dbraw/zinc/10/23/78/684102378.db2.gz QKQASLOIRUIZTG-HNNXBMFYSA-N 0 3 322.449 2.334 10 10 DECEHN CC[C@@H](O)CN1CCN(Cc2ccc(N(CC)CC)cc2)CC1 ZINC000123609078 684127235 /nfs/dbraw/zinc/12/72/35/684127235.db2.gz TXVLXOFIGHHYHN-LJQANCHMSA-N 0 3 319.493 2.421 10 10 DECEHN Oc1cc2c(cc1CN1CC[C@@](O)(C(F)(F)F)C1)CCC2 ZINC000191445773 684428485 /nfs/dbraw/zinc/42/84/85/684428485.db2.gz BSWDVECFNRYWFT-AWEZNQCLSA-N 0 3 301.308 2.380 10 10 DECEHN NCC[C@@H]([NH3+])c1cc(Br)cc(Br)c1[O-] ZINC000306744707 356405489 /nfs/dbraw/zinc/40/54/89/356405489.db2.gz YOTARVQATNCVSV-MRVPVSSYSA-N 0 3 324.016 2.266 10 10 DECEHN Cc1ccc([O-])c(C[N@H+]2CCCN(Cc3cnn(C)c3)CC2)c1 ZINC000121589959 402045263 /nfs/dbraw/zinc/04/52/63/402045263.db2.gz FEBFJKSXZDJVOL-UHFFFAOYSA-N 0 3 314.433 2.142 10 10 DECEHN Cc1ccc([O-])c(C[N@@H+]2CCCN(Cc3cnn(C)c3)CC2)c1 ZINC000121589959 402045265 /nfs/dbraw/zinc/04/52/65/402045265.db2.gz FEBFJKSXZDJVOL-UHFFFAOYSA-N 0 3 314.433 2.142 10 10 DECEHN CCc1nc2n(n1)C[C@H]([NH2+][C@@H](C)c1cc(F)ccc1[O-])CC2 ZINC000185996193 402396144 /nfs/dbraw/zinc/39/61/44/402396144.db2.gz LCRRIKUTQGMAMY-CMPLNLGQSA-N 0 3 304.369 2.351 10 10 DECEHN CC[C@H]([NH2+][C@@H]1CCN(C2CCOCC2)C1=O)c1ccccc1[O-] ZINC000367640848 405111683 /nfs/dbraw/zinc/11/16/83/405111683.db2.gz AAWUVHZLJVYPQM-JKSUJKDBSA-N 0 3 318.417 2.213 10 10 DECEHN COC(=O)/C(C)=C\CN(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000748817842 638595002 /nfs/dbraw/zinc/59/50/02/638595002.db2.gz PHBFFFURJJUMKS-IHWMJMDHSA-N 0 3 319.401 2.493 10 10 DECEHN C[C@@H]([NH2+]CC[C@@H]1CCCS1(=O)=O)c1cc(F)ccc1[O-] ZINC000714360497 792311375 /nfs/dbraw/zinc/31/13/75/792311375.db2.gz VFUATKGSFSWTJG-PWSUYJOCSA-N 0 3 301.383 2.149 10 10 DECEHN Cc1ccc([O-])c(C[N@@H+]2CCCC[C@@H]2CN2CCOCC2)c1 ZINC000093012107 402010476 /nfs/dbraw/zinc/01/04/76/402010476.db2.gz QHDZOLHBBIOVNI-QGZVFWFLSA-N 0 3 304.434 2.387 10 10 DECEHN Cc1ccc([O-])c(C[N@H+]2CCCC[C@@H]2CN2CCOCC2)c1 ZINC000093012107 402010479 /nfs/dbraw/zinc/01/04/79/402010479.db2.gz QHDZOLHBBIOVNI-QGZVFWFLSA-N 0 3 304.434 2.387 10 10 DECEHN C[C@@H]1C[C@@H](N(C)C(=O)NCc2ccc(N(C)C)cc2)CCN1C ZINC000173188593 402687652 /nfs/dbraw/zinc/68/76/52/402687652.db2.gz FHJSTBRXWCTWSH-PBHICJAKSA-N 0 3 318.465 2.377 10 10 DECEHN C[C@@H]([NH2+][C@@H]1CCCN(c2cnn(C)c2)C1)c1ccccc1[O-] ZINC000183530982 402774041 /nfs/dbraw/zinc/77/40/41/402774041.db2.gz VTBAVISXFPZDSO-ZIAGYGMSSA-N 0 3 300.406 2.445 10 10 DECEHN CCOc1cccc(CN2CCS[C@H]3COCC[C@H]32)c1O ZINC000246830649 225229453 /nfs/dbraw/zinc/22/94/53/225229453.db2.gz RQBYOMYYADUSMV-HIFRSBDPSA-N 0 3 309.431 2.497 10 10 DECEHN CCOc1cccc(C[N@@H+]2CCS[C@H]3COCC[C@H]32)c1[O-] ZINC000246830649 225229456 /nfs/dbraw/zinc/22/94/56/225229456.db2.gz RQBYOMYYADUSMV-HIFRSBDPSA-N 0 3 309.431 2.497 10 10 DECEHN CCOc1cccc(C[N@H+]2CCS[C@H]3COCC[C@H]32)c1[O-] ZINC000246830649 225229461 /nfs/dbraw/zinc/22/94/61/225229461.db2.gz RQBYOMYYADUSMV-HIFRSBDPSA-N 0 3 309.431 2.497 10 10 DECEHN C[C@H](NCC(=O)NC(C)(C)C)c1ccc(N2CCOCC2)cc1 ZINC000125744282 684148529 /nfs/dbraw/zinc/14/85/29/684148529.db2.gz LRIXJSFCDWWXKZ-AWEZNQCLSA-N 0 3 319.449 2.089 10 10 DECEHN C[C@@H]1CN(Cc2ccc(N3CCCCC3)cc2)CCN1CCO ZINC000190246811 684400326 /nfs/dbraw/zinc/40/03/26/684400326.db2.gz UXMFXHQIZOQPIJ-QGZVFWFLSA-N 0 3 317.477 2.175 10 10 DECEHN C[C@H]1CN(Cc2ccc(N3CCCCC3)cc2)CCN1CCO ZINC000190246833 684400401 /nfs/dbraw/zinc/40/04/01/684400401.db2.gz UXMFXHQIZOQPIJ-KRWDZBQOSA-N 0 3 317.477 2.175 10 10 DECEHN COc1cc(C)cc(CN2CC[C@](O)(C(F)(F)F)C2)c1O ZINC000191441837 684427928 /nfs/dbraw/zinc/42/79/28/684427928.db2.gz LHBVPSPJUSZYMA-CYBMUJFWSA-N 0 3 305.296 2.208 10 10 DECEHN C[C@@H]([NH2+]CC(C)(C)CS(C)(=O)=O)c1cc(F)ccc1[O-] ZINC000723884390 777200594 /nfs/dbraw/zinc/20/05/94/777200594.db2.gz WPDOOUSFPXNSEW-SNVBAGLBSA-N 0 3 303.399 2.253 10 10 DECEHN Cc1cccc(CN[C@@H]2CON(C(=O)OC(C)(C)C)C2)c1O ZINC000722501994 778743770 /nfs/dbraw/zinc/74/37/70/778743770.db2.gz UYEGCIZWEYDKGJ-ZDUSSCGKSA-N 0 3 308.378 2.341 10 10 DECEHN COc1ccc(O)c(CN[C@@H]2CON(C(=O)OC(C)(C)C)C2)c1 ZINC000722503075 778744897 /nfs/dbraw/zinc/74/48/97/778744897.db2.gz QZSQNWQUNNGMSK-LBPRGKRZSA-N 0 3 324.377 2.041 10 10 DECEHN CN(CCOCC[NH2+]Cc1ccccc1[O-])C(=O)OC(C)(C)C ZINC000705928067 1086625991 /nfs/dbraw/zinc/62/59/91/1086625991.db2.gz SIASCOGIXRIPJU-UHFFFAOYSA-N 0 3 324.421 2.365 10 10 DECEHN COc1cc(Cl)cc(CN2CCC(n3cncn3)CC2)c1O ZINC000184684647 402291508 /nfs/dbraw/zinc/29/15/08/402291508.db2.gz LAARYTZINCHCKX-UHFFFAOYSA-N 0 3 322.796 2.483 10 10 DECEHN Cc1cccc(C[NH+]2CCC(c3ccnn3CCO)CC2)c1[O-] ZINC000179982276 402604219 /nfs/dbraw/zinc/60/42/19/402604219.db2.gz VNIQSALOVXGEIS-UHFFFAOYSA-N 0 3 315.417 2.269 10 10 DECEHN COc1cc([O-])c(C[N@H+]2C[C@H]3CCC[C@@H](C2)C3O)cc1OC ZINC000180302443 337175842 /nfs/dbraw/zinc/17/58/42/337175842.db2.gz CFLZASJFKUIOKC-GTKHYJCHSA-N 0 3 307.390 2.002 10 10 DECEHN COc1cc([O-])c(C[N@@H+]2C[C@H]3CCC[C@@H](C2)C3O)cc1OC ZINC000180302443 337175843 /nfs/dbraw/zinc/17/58/43/337175843.db2.gz CFLZASJFKUIOKC-GTKHYJCHSA-N 0 3 307.390 2.002 10 10 DECEHN COc1cc([O-])c(C[N@@H+]2CC[C@@H](c3cnn(C)c3)C2)cc1OC ZINC000160207920 522778259 /nfs/dbraw/zinc/77/82/59/522778259.db2.gz BMLGYQPRVKQHHL-GFCCVEGCSA-N 0 3 317.389 2.132 10 10 DECEHN COc1cc([O-])c(C[N@H+]2CC[C@@H](c3cnn(C)c3)C2)cc1OC ZINC000160207920 522778265 /nfs/dbraw/zinc/77/82/65/522778265.db2.gz BMLGYQPRVKQHHL-GFCCVEGCSA-N 0 3 317.389 2.132 10 10 DECEHN Cc1cc(C(=O)N2CC[C@H](N(C)C)C2)c(C)n1-c1ccccn1 ZINC000170867094 526260177 /nfs/dbraw/zinc/26/01/77/526260177.db2.gz JUOVOWLYJLAEBW-HNNXBMFYSA-N 0 3 312.417 2.265 10 10 DECEHN COc1cc(Cl)cc(C[NH2+]CC[C@H](O)C(F)(F)F)c1[O-] ZINC000717412584 799401628 /nfs/dbraw/zinc/40/16/28/799401628.db2.gz IHWYKYJWYXOBSC-JTQLQIEISA-N 0 3 313.703 2.457 10 10 DECEHN CN(C)c1noc(C2CC[NH+](Cc3ccccc3[O-])CC2)n1 ZINC000190032002 529817649 /nfs/dbraw/zinc/81/76/49/529817649.db2.gz LJMWWZUKPBNJTH-UHFFFAOYSA-N 0 3 302.378 2.221 10 10 DECEHN Cc1cnn([C@H]2CCCN(Cc3cc4c(cc3O)OCO4)C2)c1 ZINC000152943170 402118058 /nfs/dbraw/zinc/11/80/58/402118058.db2.gz WXGRTLWAALFNCB-AWEZNQCLSA-N 0 3 315.373 2.463 10 10 DECEHN CCCN(CCC)c1ccc(CN2C[C@@H](O)C[C@H]2CO)cc1 ZINC000187667116 402507761 /nfs/dbraw/zinc/50/77/61/402507761.db2.gz QMMKQVMLJFAMCG-ROUUACIJSA-N 0 3 306.450 2.241 10 10 DECEHN C[C@H]([NH2+][C@H]1CCCN(c2cnn(C)c2)C1)c1ccccc1[O-] ZINC000183530999 402774258 /nfs/dbraw/zinc/77/42/58/402774258.db2.gz VTBAVISXFPZDSO-KBPBESRZSA-N 0 3 300.406 2.445 10 10 DECEHN C[C@@H](CN(C)Cc1ccccc1)NC(=O)Cc1ccc(N)cc1 ZINC000261545403 341299262 /nfs/dbraw/zinc/29/92/62/341299262.db2.gz JWGMFJQAYFJBGZ-HNNXBMFYSA-N 0 3 311.429 2.448 10 10 DECEHN CCC[C@@H](C(=O)NCc1ccc2c(c1)CCCN2C)N(C)C ZINC000162505047 520589318 /nfs/dbraw/zinc/58/93/18/520589318.db2.gz LNQDTZQWCAYRBN-KRWDZBQOSA-N 0 3 303.450 2.416 10 10 DECEHN CC[C@H](CO)N1CCN(Cc2cc(Cl)cc(C)c2O)CC1 ZINC000180519464 522209067 /nfs/dbraw/zinc/20/90/67/522209067.db2.gz AYEALDOGSOGDOC-OAHLLOKOSA-N 0 3 312.841 2.243 10 10 DECEHN COC(=O)/C(C)=C/CN(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000748817840 638595106 /nfs/dbraw/zinc/59/51/06/638595106.db2.gz PHBFFFURJJUMKS-IDJPSDCMSA-N 0 3 319.401 2.493 10 10 DECEHN CC(C)NC(=O)CC[N@@H+](Cc1ccccc1[O-])C[C@@H]1CCCO1 ZINC000111232980 652534882 /nfs/dbraw/zinc/53/48/82/652534882.db2.gz ABQJJIPUAHQBNJ-INIZCTEOSA-N 0 3 320.433 2.288 10 10 DECEHN CC(C)NC(=O)CC[N@H+](Cc1ccccc1[O-])C[C@@H]1CCCO1 ZINC000111232980 652534884 /nfs/dbraw/zinc/53/48/84/652534884.db2.gz ABQJJIPUAHQBNJ-INIZCTEOSA-N 0 3 320.433 2.288 10 10 DECEHN CCCC(=O)N[C@H]1CCCN(Cc2cccc(OC)c2O)C1 ZINC000092708509 185335452 /nfs/dbraw/zinc/33/54/52/185335452.db2.gz NPWMDEZYBDISFL-AWEZNQCLSA-N 0 3 306.406 2.282 10 10 DECEHN CN(Cc1ccc(N2CCOCC2)cc1)CC1=CCCOC1 ZINC000121320219 402028271 /nfs/dbraw/zinc/02/82/71/402028271.db2.gz ZUFXLRYJLWFRMQ-UHFFFAOYSA-N 0 3 302.418 2.302 10 10 DECEHN CCN1CCC[C@@H]1CN(C)C(=O)NCc1ccc(N(C)C)cc1 ZINC000177025376 402360690 /nfs/dbraw/zinc/36/06/90/402360690.db2.gz XFLSICYRRGVNEA-QGZVFWFLSA-N 0 3 318.465 2.378 10 10 DECEHN CN(C(=O)c1cn[n-]c1[C@@H]1CCC[NH2+]C1)c1ccc(F)c(F)c1 ZINC000643485240 407006180 /nfs/dbraw/zinc/00/61/80/407006180.db2.gz APHIWYGAOQTWGK-SNVBAGLBSA-N 0 3 320.343 2.432 10 10 DECEHN COC(=O)/C(C)=C\CN(C)Cc1ccc(N2CCOCC2)cc1 ZINC000748809756 638593516 /nfs/dbraw/zinc/59/35/16/638593516.db2.gz JQKJZKZPAXUNPM-NVNXTCNLSA-N 0 3 318.417 2.074 10 10 DECEHN CC(C)(C)OC(=O)N1C[C@@H](NCc2cc(F)ccc2O)CO1 ZINC000722499917 778742615 /nfs/dbraw/zinc/74/26/15/778742615.db2.gz DZIQNNGCUPOXCW-GFCCVEGCSA-N 0 3 312.341 2.172 10 10 DECEHN CCO[C@@H]1C[C@@H]([NH2+]Cc2cccc(OC)c2[O-])C12CCOCC2 ZINC000185657433 402367382 /nfs/dbraw/zinc/36/73/82/402367382.db2.gz KYOBBBMHFKUSKO-HZPDHXFCSA-N 0 3 321.417 2.465 10 10 DECEHN CCO[C@@H]1C[C@H]([NH2+]Cc2ccc(OC)cc2[O-])C12CCOCC2 ZINC000185658963 649581695 /nfs/dbraw/zinc/58/16/95/649581695.db2.gz KEPCUBIZKSLQQQ-DLBZAZTESA-N 0 3 321.417 2.465 10 10 DECEHN CC(C)NC(=O)CC[N@@H+](Cc1ccccc1[O-])C[C@H]1CCCO1 ZINC000111232981 652534984 /nfs/dbraw/zinc/53/49/84/652534984.db2.gz ABQJJIPUAHQBNJ-MRXNPFEDSA-N 0 3 320.433 2.288 10 10 DECEHN CC(C)NC(=O)CC[N@H+](Cc1ccccc1[O-])C[C@H]1CCCO1 ZINC000111232981 652534985 /nfs/dbraw/zinc/53/49/85/652534985.db2.gz ABQJJIPUAHQBNJ-MRXNPFEDSA-N 0 3 320.433 2.288 10 10 DECEHN C[C@@H](NCC(=O)NC(C)(C)C)c1ccc(N2CCOCC2)cc1 ZINC000125744549 684148630 /nfs/dbraw/zinc/14/86/30/684148630.db2.gz LRIXJSFCDWWXKZ-CQSZACIVSA-N 0 3 319.449 2.089 10 10 DECEHN CN(C)c1noc(C2CC[NH+](Cc3cc(F)ccc3[O-])CC2)n1 ZINC000190033216 529817504 /nfs/dbraw/zinc/81/75/04/529817504.db2.gz HPENQYHGBYDZKN-UHFFFAOYSA-N 0 3 320.368 2.360 10 10 DECEHN CC(C)NC(=O)CCN[C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000177864618 402441948 /nfs/dbraw/zinc/44/19/48/402441948.db2.gz KTQXLLQRPCYMRY-HNNXBMFYSA-N 0 3 319.449 2.089 10 10 DECEHN C[C@@H]([NH2+]C[C@@H]1CN(C)CCO1)c1cc2c(cc1[O-])CCCC2 ZINC000185974086 402394038 /nfs/dbraw/zinc/39/40/38/402394038.db2.gz DASHRNVXVXUQSK-CZUORRHYSA-N 0 3 304.434 2.252 10 10 DECEHN Cc1ccc([C@@H](C)[NH2+][C@H]2CCN(C3CCOCC3)C2=O)c([O-])c1 ZINC000368212557 227006020 /nfs/dbraw/zinc/00/60/20/227006020.db2.gz OXWDQYPAQBFGHE-CJNGLKHVSA-N 0 3 318.417 2.131 10 10 DECEHN CCN1CCC[C@H](NC(=O)N(C)Cc2ccc(N(C)C)cc2)C1 ZINC000052594746 625232483 /nfs/dbraw/zinc/23/24/83/625232483.db2.gz PUCUOBXHPOPDTE-INIZCTEOSA-N 0 3 318.465 2.378 10 10 DECEHN CN(C)C[C@@H](NC(=O)c1cccc(O)c1O)c1ccccc1 ZINC000186798647 636566247 /nfs/dbraw/zinc/56/62/47/636566247.db2.gz LSLWYPALTRAHKE-CQSZACIVSA-N 0 3 300.358 2.131 10 10 DECEHN C[C@@H]([NH2+]CC[C@H]1CCCS1(=O)=O)c1cc(F)ccc1[O-] ZINC000714360498 792312317 /nfs/dbraw/zinc/31/23/17/792312317.db2.gz VFUATKGSFSWTJG-ZYHUDNBSSA-N 0 3 301.383 2.149 10 10 DECEHN COc1cc([O-])c(C[N@@H+]2CC[C@H](c3cnn(C)c3)C2)cc1OC ZINC000160208058 522779362 /nfs/dbraw/zinc/77/93/62/522779362.db2.gz BMLGYQPRVKQHHL-LBPRGKRZSA-N 0 3 317.389 2.132 10 10 DECEHN COc1cc([O-])c(C[N@H+]2CC[C@H](c3cnn(C)c3)C2)cc1OC ZINC000160208058 522779372 /nfs/dbraw/zinc/77/93/72/522779372.db2.gz BMLGYQPRVKQHHL-LBPRGKRZSA-N 0 3 317.389 2.132 10 10 DECEHN CCOCCN1CCN(Cc2cc(C)cc(OC)c2O)C[C@@H]1C ZINC000164341353 646434744 /nfs/dbraw/zinc/43/47/44/646434744.db2.gz QENUMRVXQSQWRQ-HNNXBMFYSA-N 0 3 322.449 2.252 10 10 DECEHN CNC(=O)[C@@H]1CCCN1Cc1ccc(N2CCCCC2)cc1 ZINC000092096889 193157562 /nfs/dbraw/zinc/15/75/62/193157562.db2.gz CQJBUHDTEFKQQZ-KRWDZBQOSA-N 0 3 301.434 2.387 10 10 DECEHN CCOc1cccc(CN2CCC(n3cncn3)CC2)c1O ZINC000092647822 402007542 /nfs/dbraw/zinc/00/75/42/402007542.db2.gz MXFPCLWFQMEZGI-UHFFFAOYSA-N 0 3 302.378 2.220 10 10 DECEHN CCOc1cccc(C[NH+]2CCC(n3cncn3)CC2)c1[O-] ZINC000092647822 402007544 /nfs/dbraw/zinc/00/75/44/402007544.db2.gz MXFPCLWFQMEZGI-UHFFFAOYSA-N 0 3 302.378 2.220 10 10 DECEHN C[N@H+](Cc1cc(F)ccc1[O-])[C@@H]1CCCN(c2cccnn2)C1 ZINC000180092756 523181109 /nfs/dbraw/zinc/18/11/09/523181109.db2.gz UBKQZMIWDSXYSK-OAHLLOKOSA-N 0 3 316.380 2.422 10 10 DECEHN C[N@@H+](Cc1cc(F)ccc1[O-])[C@@H]1CCCN(c2cccnn2)C1 ZINC000180092756 523181115 /nfs/dbraw/zinc/18/11/15/523181115.db2.gz UBKQZMIWDSXYSK-OAHLLOKOSA-N 0 3 316.380 2.422 10 10 DECEHN COCC[C@H](COC)[NH2+]Cc1cc(Cl)cc(OC)c1[O-] ZINC000380685626 685398249 /nfs/dbraw/zinc/39/82/49/685398249.db2.gz DJQJLHDFPJQMAP-GFCCVEGCSA-N 0 3 303.786 2.195 10 10 DECEHN CCN(CC)C(=O)[C@H]1CCCN1Cc1cccc(OC)c1O ZINC000092510477 684042773 /nfs/dbraw/zinc/04/27/73/684042773.db2.gz OBMHHLXMBVTFLZ-CQSZACIVSA-N 0 3 306.406 2.234 10 10 DECEHN CCCC(=O)N[C@@H]1CCCN(Cc2cccc(OC)c2O)C1 ZINC000092708508 185335147 /nfs/dbraw/zinc/33/51/47/185335147.db2.gz NPWMDEZYBDISFL-CQSZACIVSA-N 0 3 306.406 2.282 10 10 DECEHN CN(C)c1noc([C@H]2CCC[N@H+](Cc3cc(F)ccc3[O-])C2)n1 ZINC000194926723 529819278 /nfs/dbraw/zinc/81/92/78/529819278.db2.gz MFEPPGDIEXRBGA-NSHDSACASA-N 0 3 320.368 2.360 10 10 DECEHN CN(C)c1noc([C@H]2CCC[N@@H+](Cc3cc(F)ccc3[O-])C2)n1 ZINC000194926723 529819280 /nfs/dbraw/zinc/81/92/80/529819280.db2.gz MFEPPGDIEXRBGA-NSHDSACASA-N 0 3 320.368 2.360 10 10 DECEHN NCC[C@H]([NH3+])c1cc(Br)cc(Br)c1[O-] ZINC000306871885 356406278 /nfs/dbraw/zinc/40/62/78/356406278.db2.gz YOTARVQATNCVSV-QMMMGPOBSA-N 0 3 324.016 2.266 10 10 DECEHN C[C@@H](N[C@H]1CCCOC1)c1ccc(N2CCOCC2)c(F)c1 ZINC000177934181 402445776 /nfs/dbraw/zinc/44/57/76/402445776.db2.gz YFTCGSHXDRYTBD-HIFRSBDPSA-N 0 3 308.397 2.492 10 10 DECEHN CC[C@H](CO)N1CCN(Cc2ccc(N(CC)CC)cc2)CC1 ZINC000093740382 684051786 /nfs/dbraw/zinc/05/17/86/684051786.db2.gz UJTAJHDKYVPNKO-GOSISDBHSA-N 0 3 319.493 2.421 10 10 DECEHN Cn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc2c(c1)CCN2C ZINC000328651031 356466939 /nfs/dbraw/zinc/46/69/39/356466939.db2.gz VUCFHNVVPADMKM-RDJZCZTQSA-N 0 3 312.417 2.032 10 10 DECEHN CCOc1cccc(CN2CCN(C[C@@H](C)O)[C@@H](CC)C2)c1O ZINC000120714780 401999796 /nfs/dbraw/zinc/99/97/96/401999796.db2.gz OLGATDQDDXFZKE-ZBFHGGJFSA-N 0 3 322.449 2.068 10 10 DECEHN [O-]c1cc2c(cc1C[NH+]1CCC(Cn3cccn3)CC1)OCO2 ZINC000152770737 402108036 /nfs/dbraw/zinc/10/80/36/402108036.db2.gz MNHSEGYKTZQCCW-UHFFFAOYSA-N 0 3 315.373 2.230 10 10 DECEHN CCOCc1cc(CNCC2(C)OCCCO2)ccc1OC ZINC000192248089 402719243 /nfs/dbraw/zinc/71/92/43/402719243.db2.gz BOBKWUIKEZLFFY-UHFFFAOYSA-N 0 3 309.406 2.474 10 10 DECEHN CN(C(=O)c1cn[n-]c1[C@H]1CCC[NH2+]C1)c1ccc(F)c(F)c1 ZINC000643485239 407006079 /nfs/dbraw/zinc/00/60/79/407006079.db2.gz APHIWYGAOQTWGK-JTQLQIEISA-N 0 3 320.343 2.432 10 10 DECEHN COc1ccc(O)c(CN2C[C@]3(CCOC3)OC(C)(C)C2)c1 ZINC000369550681 534200579 /nfs/dbraw/zinc/20/05/79/534200579.db2.gz MMRPDZYTVADDOB-KRWDZBQOSA-N 0 3 307.390 2.171 10 10 DECEHN COc1cc(Cl)cc(C[NH2+]CC[C@@H](O)C(F)(F)F)c1[O-] ZINC000717412586 799401901 /nfs/dbraw/zinc/40/19/01/799401901.db2.gz IHWYKYJWYXOBSC-SNVBAGLBSA-N 0 3 313.703 2.457 10 10 DECEHN COc1cccc(CNC(=O)N[C@@H](CC(C)C)CN(C)C)c1O ZINC000073722937 191347724 /nfs/dbraw/zinc/34/77/24/191347724.db2.gz VNHBEZGRPHLNDR-AWEZNQCLSA-N 0 3 323.437 2.176 10 10 DECEHN CCOCCN1CCN(Cc2cccc(OC)c2O)C[C@H]1CC ZINC000121004357 402009948 /nfs/dbraw/zinc/00/99/48/402009948.db2.gz SXZGQVRHDZEVGM-MRXNPFEDSA-N 0 3 322.449 2.334 10 10 DECEHN CCc1nc2n(n1)C[C@H]([NH2+][C@H](C)c1cc(OC)ccc1[O-])CC2 ZINC000185995324 402395793 /nfs/dbraw/zinc/39/57/93/402395793.db2.gz LNLPIHCTHABEQM-VXGBXAGGSA-N 0 3 316.405 2.220 10 10 DECEHN C[C@H](N[C@@H]1CCCOC1)c1ccc(N2CCOCC2)c(F)c1 ZINC000177934147 402445439 /nfs/dbraw/zinc/44/54/39/402445439.db2.gz YFTCGSHXDRYTBD-DZGCQCFKSA-N 0 3 308.397 2.492 10 10 DECEHN CCn1cc(CN2CCC[N@H+](Cc3ccccc3[O-])CC2)cn1 ZINC000179572286 402595456 /nfs/dbraw/zinc/59/54/56/402595456.db2.gz KVLAJBGPUFETJT-UHFFFAOYSA-N 0 3 314.433 2.317 10 10 DECEHN CCn1cc(CN2CCC[N@@H+](Cc3ccccc3[O-])CC2)cn1 ZINC000179572286 402595457 /nfs/dbraw/zinc/59/54/57/402595457.db2.gz KVLAJBGPUFETJT-UHFFFAOYSA-N 0 3 314.433 2.317 10 10 DECEHN CC[C@@H]([NH2+][C@H]1CCN(C2CCOCC2)C1=O)c1ccccc1[O-] ZINC000367640845 405111824 /nfs/dbraw/zinc/11/18/24/405111824.db2.gz AAWUVHZLJVYPQM-CVEARBPZSA-N 0 3 318.417 2.213 10 10 DECEHN Cc1cc(C(=O)N2CCN3CCC[C@@H]3C2)c(C)n1-c1ccccn1 ZINC000195333298 534044997 /nfs/dbraw/zinc/04/49/97/534044997.db2.gz PCVDZIUXLGBSSS-MRXNPFEDSA-N 0 3 324.428 2.409 10 10 DECEHN COC(=O)/C(C)=C/CN(Cc1ccccc1O)C[C@H]1CCCO1 ZINC000748817847 638594610 /nfs/dbraw/zinc/59/46/10/638594610.db2.gz PHBFFFURJJUMKS-SCZPIIQISA-N 0 3 319.401 2.493 10 10 DECEHN COc1cc(Cl)cc(C[NH2+]CC[C@H](C)[S@@](C)=O)c1[O-] ZINC000169094409 646603163 /nfs/dbraw/zinc/60/31/63/646603163.db2.gz BJEVZXHIRVVJAP-UGZDLDLSSA-N 0 3 305.827 2.301 10 10 DECEHN CCO[C@H]1C[C@H]([NH2+]Cc2ccc(OC)cc2[O-])C12CCOCC2 ZINC000185658975 649581759 /nfs/dbraw/zinc/58/17/59/649581759.db2.gz KEPCUBIZKSLQQQ-IRXDYDNUSA-N 0 3 321.417 2.465 10 10 DECEHN CCN(CC)C(=O)[C@@H]1CCCN1Cc1cccc(OC)c1O ZINC000092510474 684043204 /nfs/dbraw/zinc/04/32/04/684043204.db2.gz OBMHHLXMBVTFLZ-AWEZNQCLSA-N 0 3 306.406 2.234 10 10 DECEHN CCOCCN1CCN(Cc2cc(OCC)ccc2O)C[C@H]1C ZINC000245813181 685118688 /nfs/dbraw/zinc/11/86/88/685118688.db2.gz ZQIALEIOYQQMAR-OAHLLOKOSA-N 0 3 322.449 2.334 10 10 DECEHN CN(C)c1noc([C@H]2CCC[N@H+](Cc3ccccc3[O-])C2)n1 ZINC000194936277 529819253 /nfs/dbraw/zinc/81/92/53/529819253.db2.gz KDOIDBPQKRVLHH-ZDUSSCGKSA-N 0 3 302.378 2.221 10 10 DECEHN CN(C)c1noc([C@H]2CCC[N@@H+](Cc3ccccc3[O-])C2)n1 ZINC000194936277 529819254 /nfs/dbraw/zinc/81/92/54/529819254.db2.gz KDOIDBPQKRVLHH-ZDUSSCGKSA-N 0 3 302.378 2.221 10 10 DECEHN CCOc1cccc(CN2CCN(C[C@@H](C)O)[C@H](CC)C2)c1O ZINC000120714608 401999647 /nfs/dbraw/zinc/99/96/47/401999647.db2.gz OLGATDQDDXFZKE-GDBMZVCRSA-N 0 3 322.449 2.068 10 10 DECEHN COc1ccc([O-])c(C[NH2+]CCCNC(=O)OC(C)(C)C)c1 ZINC000224795382 402314954 /nfs/dbraw/zinc/31/49/54/402314954.db2.gz MPEAUCXVKNHNGB-UHFFFAOYSA-N 0 3 310.394 2.405 10 10 DECEHN CCO[C@@H]1C[C@@H]([NH2+]Cc2cc(OC)ccc2[O-])C12CCOCC2 ZINC000186407080 402428913 /nfs/dbraw/zinc/42/89/13/402428913.db2.gz KHCKQLVVSQGJDE-IAGOWNOFSA-N 0 3 321.417 2.465 10 10 DECEHN [O-]c1cc2c(cc1C[N@@H+]1CC[C@@]3(O)CCCC[C@@H]3C1)OCO2 ZINC000164931614 402470541 /nfs/dbraw/zinc/47/05/41/402470541.db2.gz MKLIBPXYEOSIDD-DYVFJYSZSA-N 0 3 305.374 2.248 10 10 DECEHN [O-]c1cc2c(cc1C[N@H+]1CC[C@@]3(O)CCCC[C@@H]3C1)OCO2 ZINC000164931614 402470545 /nfs/dbraw/zinc/47/05/45/402470545.db2.gz MKLIBPXYEOSIDD-DYVFJYSZSA-N 0 3 305.374 2.248 10 10 DECEHN [O-]c1ccc(F)cc1C[NH+]1CCC(c2ccnn2CCO)CC1 ZINC000180040084 402605433 /nfs/dbraw/zinc/60/54/33/402605433.db2.gz VANUKFBSHOAJSW-UHFFFAOYSA-N 0 3 319.380 2.100 10 10 DECEHN Cc1ccc(O)c([C@@H](C)N[C@H]2CCN(C3CCOCC3)C2=O)c1 ZINC000368212676 227005273 /nfs/dbraw/zinc/00/52/73/227005273.db2.gz PJIGGIPWQVGOCW-CJNGLKHVSA-N 0 3 318.417 2.131 10 10 DECEHN Cc1ccc([C@@H](C)[NH2+][C@@H]2CCN(C3CCOCC3)C2=O)c([O-])c1 ZINC000368212558 227005748 /nfs/dbraw/zinc/00/57/48/227005748.db2.gz OXWDQYPAQBFGHE-CZUORRHYSA-N 0 3 318.417 2.131 10 10 DECEHN Cc1ccc(C(=O)N[C@@H](CN(C)C)c2ccccc2)c(O)c1O ZINC000181809345 526196979 /nfs/dbraw/zinc/19/69/79/526196979.db2.gz PMVARTAPTCLXJF-HNNXBMFYSA-N 0 3 314.385 2.439 10 10 DECEHN C[C@H]1CCCCN1CCNC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000180931638 526248458 /nfs/dbraw/zinc/24/84/58/526248458.db2.gz HBUWAKZEZWTPDI-CFNZNRNTSA-N 0 3 304.390 2.102 10 10 DECEHN c1cn(-c2cc(CNCc3ccc4c(c3)CCO4)ccn2)cn1 ZINC000236600329 625358907 /nfs/dbraw/zinc/35/89/07/625358907.db2.gz LNLUZBLYTSNODV-UHFFFAOYSA-N 0 3 306.369 2.492 10 10 DECEHN CCN1CCC[C@H](NC(=O)NCc2ccc(N(C)C)c(F)c2)C1 ZINC000057646506 634802394 /nfs/dbraw/zinc/80/23/94/634802394.db2.gz QRCRTXNZNDARNA-AWEZNQCLSA-N 0 3 322.428 2.175 10 10 DECEHN C[C@H]([NH2+]CC[C@@H]1CCCS1(=O)=O)c1cc(F)ccc1[O-] ZINC000714360496 792311635 /nfs/dbraw/zinc/31/16/35/792311635.db2.gz VFUATKGSFSWTJG-JQWIXIFHSA-N 0 3 301.383 2.149 10 10 DECEHN [N-]=[N+]=CC(=O)C[C@H](c1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000096291048 402076199 /nfs/dbraw/zinc/07/61/99/402076199.db2.gz FZGYKAXNGRCXMI-MRXNPFEDSA-N 0 3 320.328 2.293 10 10 DECEHN CCN1CCC[C@H]1CN(C)C(=O)NCc1ccc(N(C)C)cc1 ZINC000177025398 402360747 /nfs/dbraw/zinc/36/07/47/402360747.db2.gz XFLSICYRRGVNEA-KRWDZBQOSA-N 0 3 318.465 2.378 10 10 DECEHN [O-]c1ccc(F)cc1C[N@@H+]1CCCC[C@H]1CN1CCOCC1 ZINC000180063847 402606528 /nfs/dbraw/zinc/60/65/28/402606528.db2.gz DBOLPEJIBPNEKC-INIZCTEOSA-N 0 3 308.397 2.218 10 10 DECEHN [O-]c1ccc(F)cc1C[N@H+]1CCCC[C@H]1CN1CCOCC1 ZINC000180063847 402606531 /nfs/dbraw/zinc/60/65/31/402606531.db2.gz DBOLPEJIBPNEKC-INIZCTEOSA-N 0 3 308.397 2.218 10 10 DECEHN Cc1nc(CN2CCC[N@H+](Cc3cccc(C)c3[O-])CC2)no1 ZINC000183394861 402763367 /nfs/dbraw/zinc/76/33/67/402763367.db2.gz LXNSGFSRPRMUKO-UHFFFAOYSA-N 0 3 316.405 2.100 10 10 DECEHN Cc1nc(CN2CCC[N@@H+](Cc3cccc(C)c3[O-])CC2)no1 ZINC000183394861 402763368 /nfs/dbraw/zinc/76/33/68/402763368.db2.gz LXNSGFSRPRMUKO-UHFFFAOYSA-N 0 3 316.405 2.100 10 10 DECEHN Cc1nc(CN2CCCN(Cc3cccc(C)c3O)CC2)no1 ZINC000183394861 402763369 /nfs/dbraw/zinc/76/33/69/402763369.db2.gz LXNSGFSRPRMUKO-UHFFFAOYSA-N 0 3 316.405 2.100 10 10 DECEHN C[C@H](CN(C)Cc1ccccc1)NC(=O)Cc1ccc(N)cc1 ZINC000261545404 341299229 /nfs/dbraw/zinc/29/92/29/341299229.db2.gz JWGMFJQAYFJBGZ-OAHLLOKOSA-N 0 3 311.429 2.448 10 10 DECEHN COc1cccc(C[N@@H+]2CCCC[C@@H]2CN2CCOCC2)c1[O-] ZINC000093011983 402010336 /nfs/dbraw/zinc/01/03/36/402010336.db2.gz FLORATQAULJZKY-MRXNPFEDSA-N 0 3 320.433 2.088 10 10 DECEHN COc1cccc(C[N@H+]2CCCC[C@@H]2CN2CCOCC2)c1[O-] ZINC000093011983 402010337 /nfs/dbraw/zinc/01/03/37/402010337.db2.gz FLORATQAULJZKY-MRXNPFEDSA-N 0 3 320.433 2.088 10 10 DECEHN Cc1cnn([C@@H]2CCCN(Cc3cc4c(cc3O)OCO4)C2)c1 ZINC000152943059 402117916 /nfs/dbraw/zinc/11/79/16/402117916.db2.gz WXGRTLWAALFNCB-CQSZACIVSA-N 0 3 315.373 2.463 10 10 DECEHN CCOc1cccc(CN2CCN(C[C@H](C)O)[C@@H](CC)C2)c1O ZINC000245754902 402485812 /nfs/dbraw/zinc/48/58/12/402485812.db2.gz OLGATDQDDXFZKE-HOCLYGCPSA-N 0 3 322.449 2.068 10 10 DECEHN CN1CC[C@@H](NC(=O)c2cccc(O)c2O)[C@@H]1c1ccccc1 ZINC000193148887 402767441 /nfs/dbraw/zinc/76/74/41/402767441.db2.gz FYRDBXPSBCWXBQ-ZBFHGGJFSA-N 0 3 312.369 2.273 10 10 DECEHN Cc1cc(N2CCN(Cc3cc(C)c(C)cc3O)CC2)n[nH]1 ZINC000189016200 225041852 /nfs/dbraw/zinc/04/18/52/225041852.db2.gz KWQBETWZVAHYDW-UHFFFAOYSA-N 0 3 300.406 2.363 10 10 DECEHN C[N@H+](Cc1cc(F)ccc1[O-])[C@H]1CCCN(c2cccnn2)C1 ZINC000180092773 523180121 /nfs/dbraw/zinc/18/01/21/523180121.db2.gz UBKQZMIWDSXYSK-HNNXBMFYSA-N 0 3 316.380 2.422 10 10 DECEHN C[N@@H+](Cc1cc(F)ccc1[O-])[C@H]1CCCN(c2cccnn2)C1 ZINC000180092773 523180127 /nfs/dbraw/zinc/18/01/27/523180127.db2.gz UBKQZMIWDSXYSK-HNNXBMFYSA-N 0 3 316.380 2.422 10 10 DECEHN CN(c1cccnn1)C1CC[NH+](Cc2cc(F)ccc2[O-])CC1 ZINC000180093143 523658226 /nfs/dbraw/zinc/65/82/26/523658226.db2.gz ULXCDXPYCRSYQR-UHFFFAOYSA-N 0 3 316.380 2.422 10 10 DECEHN COC[C@@H](O)C[NH2+]Cc1ccc(OCc2ccccc2)cc1[O-] ZINC000802659966 645540875 /nfs/dbraw/zinc/54/08/75/645540875.db2.gz SKTXYNNFQKUWGY-INIZCTEOSA-N 0 3 317.385 2.068 10 10 DECEHN CN1CC[C@@H](NC(=O)c2cccc(O)c2O)[C@H]1c1ccccc1 ZINC000248718951 529795828 /nfs/dbraw/zinc/79/58/28/529795828.db2.gz FYRDBXPSBCWXBQ-GDBMZVCRSA-N 0 3 312.369 2.273 10 10 DECEHN CN(C)c1ccc([C@@H](CNC(=O)C2CC2)N2CCCC2)cc1 ZINC000005097937 181202956 /nfs/dbraw/zinc/20/29/56/181202956.db2.gz JZZBCKBQKIMIBK-QGZVFWFLSA-N 0 3 301.434 2.416 10 10 DECEHN [O-]c1cc2c(cc1CN1CCC([NH+]3CCCC3)CC1)OCO2 ZINC000151676844 402049431 /nfs/dbraw/zinc/04/94/31/402049431.db2.gz WBFOWZXPCNBBCD-UHFFFAOYSA-N 0 3 304.390 2.181 10 10 DECEHN CCOc1cccc(C[NH+]2CCC(C(=O)N(C)C)CC2)c1[O-] ZINC000162598584 402425372 /nfs/dbraw/zinc/42/53/72/402425372.db2.gz OERRLYKUABWWBH-UHFFFAOYSA-N 0 3 306.406 2.091 10 10 DECEHN CCO[C@@H]1C[C@H]([NH2+]Cc2cc(OC)ccc2[O-])C12CCOCC2 ZINC000186407043 402428974 /nfs/dbraw/zinc/42/89/74/402428974.db2.gz KHCKQLVVSQGJDE-DLBZAZTESA-N 0 3 321.417 2.465 10 10 DECEHN C[C@@H]([NH2+]C[C@H]1CN(C)CCO1)c1cc2c(cc1[O-])CCCC2 ZINC000185974123 402394174 /nfs/dbraw/zinc/39/41/74/402394174.db2.gz DASHRNVXVXUQSK-CJNGLKHVSA-N 0 3 304.434 2.252 10 10 DECEHN CCOc1ccc(O)c(CN2CCN(C[C@H](C)O)[C@@H](CC)C2)c1 ZINC000245733093 402484292 /nfs/dbraw/zinc/48/42/92/402484292.db2.gz KCWBYYWTDVYEPZ-HOCLYGCPSA-N 0 3 322.449 2.068 10 10 DECEHN Cc1cc(C(=O)N2CCN3CCC[C@H]3C2)c(C)n1-c1ccccn1 ZINC000195333380 534043986 /nfs/dbraw/zinc/04/39/86/534043986.db2.gz PCVDZIUXLGBSSS-INIZCTEOSA-N 0 3 324.428 2.409 10 10 DECEHN Cc1cc(Cl)cc(CN2CCN(C[C@@H](C)O)[C@H](C)C2)c1O ZINC000180085029 524866379 /nfs/dbraw/zinc/86/63/79/524866379.db2.gz JSWTVXAEOCQWMH-CHWSQXEVSA-N 0 3 312.841 2.241 10 10 DECEHN CC[C@H](O)CN1CCN(Cc2ccc(N(CC)CC)cc2)CC1 ZINC000123608829 684126917 /nfs/dbraw/zinc/12/69/17/684126917.db2.gz TXVLXOFIGHHYHN-IBGZPJMESA-N 0 3 319.493 2.421 10 10 DECEHN NCC[C@@H]([NH3+])c1c(Br)ccc(Br)c1[O-] ZINC000306577660 356404903 /nfs/dbraw/zinc/40/49/03/356404903.db2.gz LNYXHLNJIKPUPP-SSDOTTSWSA-N 0 3 324.016 2.266 10 10 DECEHN N[C@H](CC[NH3+])c1c(Br)ccc(Br)c1[O-] ZINC000306577660 356404907 /nfs/dbraw/zinc/40/49/07/356404907.db2.gz LNYXHLNJIKPUPP-SSDOTTSWSA-N 0 3 324.016 2.266 10 10 DECEHN CCO[C@H]1C[C@H]([NH2+]Cc2cccc(OC)c2[O-])C12CCOCC2 ZINC000185657416 402367744 /nfs/dbraw/zinc/36/77/44/402367744.db2.gz KYOBBBMHFKUSKO-HOTGVXAUSA-N 0 3 321.417 2.465 10 10 DECEHN CC[C@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)c1ccc(C)c(O)c1[O-] ZINC000248412843 281198451 /nfs/dbraw/zinc/19/84/51/281198451.db2.gz KDRYKXBLCBDKOS-STQMWFEESA-N 0 3 304.390 2.105 10 10 DECEHN CC[C@H]1C[N@H+]2CCC[C@H]2CN1C(=O)c1ccc(C)c(O)c1[O-] ZINC000248412843 281198452 /nfs/dbraw/zinc/19/84/52/281198452.db2.gz KDRYKXBLCBDKOS-STQMWFEESA-N 0 3 304.390 2.105 10 10 DECEHN CCCOc1ccc(C[N@@H+]2CC[C@@H](N3CCOCC3)C2)c([O-])c1 ZINC000156015903 520351575 /nfs/dbraw/zinc/35/15/75/520351575.db2.gz OYQFFCPQSQDEFV-MRXNPFEDSA-N 0 3 320.433 2.088 10 10 DECEHN CCCOc1ccc(C[N@H+]2CC[C@@H](N3CCOCC3)C2)c([O-])c1 ZINC000156015903 520351584 /nfs/dbraw/zinc/35/15/84/520351584.db2.gz OYQFFCPQSQDEFV-MRXNPFEDSA-N 0 3 320.433 2.088 10 10 DECEHN C[C@@H]([NH2+]Cc1cccnc1-n1cncn1)c1cc(F)ccc1[O-] ZINC000185025847 402317739 /nfs/dbraw/zinc/31/77/39/402317739.db2.gz PIDUOZHVLFADOP-LLVKDONJSA-N 0 3 313.336 2.358 10 10 DECEHN COc1ccc([O-])c(C[N@@H+]2CCCC[C@@H]2CN2CCOCC2)c1 ZINC000180027590 402605889 /nfs/dbraw/zinc/60/58/89/402605889.db2.gz YUPFCGJRPGBQMH-MRXNPFEDSA-N 0 3 320.433 2.088 10 10 DECEHN COc1ccc([O-])c(C[N@H+]2CCCC[C@@H]2CN2CCOCC2)c1 ZINC000180027590 402605893 /nfs/dbraw/zinc/60/58/93/402605893.db2.gz YUPFCGJRPGBQMH-MRXNPFEDSA-N 0 3 320.433 2.088 10 10 DECEHN CCCC(=O)N[C@H]1CCCN(Cc2cc(OC)ccc2O)C1 ZINC000179932298 519876714 /nfs/dbraw/zinc/87/67/14/519876714.db2.gz STDMVFVJXDSAFT-AWEZNQCLSA-N 0 3 306.406 2.282 10 10 DECEHN C[C@H]([NH2+]CC(C)(C)CS(C)(=O)=O)c1cc(F)ccc1[O-] ZINC000723884387 777200740 /nfs/dbraw/zinc/20/07/40/777200740.db2.gz WPDOOUSFPXNSEW-JTQLQIEISA-N 0 3 303.399 2.253 10 10 DECEHN Cc1ccc(C(=O)N[C@H]2CC[N@H+](CC3CCCC3)C2)c([O-])c1O ZINC000179523962 801727333 /nfs/dbraw/zinc/72/73/33/801727333.db2.gz OXPXVNUELNPVJV-AWEZNQCLSA-N 0 3 318.417 2.401 10 10 DECEHN Cc1ccc(C(=O)N[C@H]2CC[N@@H+](CC3CCCC3)C2)c([O-])c1O ZINC000179523962 801727343 /nfs/dbraw/zinc/72/73/43/801727343.db2.gz OXPXVNUELNPVJV-AWEZNQCLSA-N 0 3 318.417 2.401 10 10 DECEHN C[C@H]([NH2+]Cc1cccnc1-n1cncn1)c1cc(F)ccc1[O-] ZINC000185025826 402318027 /nfs/dbraw/zinc/31/80/27/402318027.db2.gz PIDUOZHVLFADOP-NSHDSACASA-N 0 3 313.336 2.358 10 10 DECEHN CN1C(=O)C[C@@H](NCc2ccc3c(c2)CCO3)[C@@H]1c1cccnc1 ZINC000583616667 405774720 /nfs/dbraw/zinc/77/47/20/405774720.db2.gz YKYULMGQCGRZSJ-APWZRJJASA-N 0 3 323.396 2.078 10 10 DECEHN CCN1CCC[C@@H](NC(=O)NCc2ccc(N(C)C)c(F)c2)C1 ZINC000057646508 646517939 /nfs/dbraw/zinc/51/79/39/646517939.db2.gz QRCRTXNZNDARNA-CQSZACIVSA-N 0 3 322.428 2.175 10 10 DECEHN CCN1CCC[C@@H](NC(=O)N[C@H](C)c2cc(OC)ccc2O)C1 ZINC000245811486 685118769 /nfs/dbraw/zinc/11/87/69/685118769.db2.gz HEESRAKJRZEUBX-CHWSQXEVSA-N 0 3 321.421 2.245 10 10 DECEHN [O-]c1cc2c(cc1C[N@@H+]1CC[C@]3(O)CCCC[C@@H]3C1)OCO2 ZINC000164931493 402470631 /nfs/dbraw/zinc/47/06/31/402470631.db2.gz MKLIBPXYEOSIDD-CXAGYDPISA-N 0 3 305.374 2.248 10 10 DECEHN [O-]c1cc2c(cc1C[N@H+]1CC[C@]3(O)CCCC[C@@H]3C1)OCO2 ZINC000164931493 402470634 /nfs/dbraw/zinc/47/06/34/402470634.db2.gz MKLIBPXYEOSIDD-CXAGYDPISA-N 0 3 305.374 2.248 10 10 DECEHN C[C@@H]1C[C@H](N(C)C(=O)/C=C/c2ccc(O)c(O)c2)CCN1C ZINC000181118422 525417107 /nfs/dbraw/zinc/41/71/07/525417107.db2.gz DBPFASWTNHEQDG-RCOIXESOSA-N 0 3 304.390 2.052 10 10 DECEHN Oc1cc2c(cc1CN1CC[C@](O)(C(F)(F)F)C1)CCC2 ZINC000191445753 684428578 /nfs/dbraw/zinc/42/85/78/684428578.db2.gz BSWDVECFNRYWFT-CQSZACIVSA-N 0 3 301.308 2.380 10 10 DECEHN Cc1ccc(C(=O)N2CCC(C[NH+]3CCCC3)CC2)c([O-])c1O ZINC000179495751 402591831 /nfs/dbraw/zinc/59/18/31/402591831.db2.gz WBRRXDXJCBXNFK-UHFFFAOYSA-N 0 3 318.417 2.354 10 10 DECEHN Cc1cccc(C[N@H+]2CCCN(Cc3cnn(C)c3)CC2)c1[O-] ZINC000180111160 402607768 /nfs/dbraw/zinc/60/77/68/402607768.db2.gz FACDTYDXPUWHDE-UHFFFAOYSA-N 0 3 314.433 2.142 10 10 DECEHN Cc1cccc(C[N@@H+]2CCCN(Cc3cnn(C)c3)CC2)c1[O-] ZINC000180111160 402607771 /nfs/dbraw/zinc/60/77/71/402607771.db2.gz FACDTYDXPUWHDE-UHFFFAOYSA-N 0 3 314.433 2.142 10 10 DECEHN CCOCCN1CCN(Cc2ccc(N(C)C)cc2)C[C@H]1C ZINC000245760084 685117772 /nfs/dbraw/zinc/11/77/72/685117772.db2.gz POKYQQTWPNDXRZ-MRXNPFEDSA-N 0 3 305.466 2.295 10 10 DECEHN CN(C)c1ccc([C@H](CNC(=O)C2CC2)N2CCCC2)cc1 ZINC000005097939 181203345 /nfs/dbraw/zinc/20/33/45/181203345.db2.gz JZZBCKBQKIMIBK-KRWDZBQOSA-N 0 3 301.434 2.416 10 10 DECEHN CCc1nc2n(n1)C[C@@H]([NH2+][C@H](C)c1cc(F)ccc1[O-])CC2 ZINC000185996252 402396039 /nfs/dbraw/zinc/39/60/39/402396039.db2.gz LCRRIKUTQGMAMY-PWSUYJOCSA-N 0 3 304.369 2.351 10 10 DECEHN CCO[C@H]1C[C@H]([NH2+]Cc2cc(OC)ccc2[O-])C12CCOCC2 ZINC000186407060 402429213 /nfs/dbraw/zinc/42/92/13/402429213.db2.gz KHCKQLVVSQGJDE-IRXDYDNUSA-N 0 3 321.417 2.465 10 10 DECEHN Cc1ccc(O)c([C@H](C)N[C@@H]2CCN(C3CCOCC3)C2=O)c1 ZINC000368212680 227005938 /nfs/dbraw/zinc/00/59/38/227005938.db2.gz PJIGGIPWQVGOCW-XJKSGUPXSA-N 0 3 318.417 2.131 10 10 DECEHN CCN(CC)c1ccc(CN2CCO[C@H](CN(C)C)C2)cc1F ZINC000128123372 684168547 /nfs/dbraw/zinc/16/85/47/684168547.db2.gz NSDDYJZFHYMOAS-MRXNPFEDSA-N 0 3 323.456 2.434 10 10 DECEHN CCOCCN1CCN(Cc2cccc(OC)c2O)C[C@@H]1CC ZINC000121004503 402010202 /nfs/dbraw/zinc/01/02/02/402010202.db2.gz SXZGQVRHDZEVGM-INIZCTEOSA-N 0 3 322.449 2.334 10 10 DECEHN O=C(c1cccc(O)c1[O-])N1CCC(C[NH+]2CCCC2)CC1 ZINC000184772994 402298765 /nfs/dbraw/zinc/29/87/65/402298765.db2.gz NYBRDOTWGLWUHL-UHFFFAOYSA-N 0 3 304.390 2.046 10 10 DECEHN Cc1nn(C)c(C)c1CN1CCN(Cc2ccccc2O)CC1 ZINC000179572148 402594992 /nfs/dbraw/zinc/59/49/92/402594992.db2.gz MEOSDBOCEWSHQB-UHFFFAOYSA-N 0 3 314.433 2.060 10 10 DECEHN C[C@@H]([NH2+][C@H]1CCCN(c2cnn(C)c2)C1)c1ccccc1[O-] ZINC000183531013 402774188 /nfs/dbraw/zinc/77/41/88/402774188.db2.gz VTBAVISXFPZDSO-KGLIPLIRSA-N 0 3 300.406 2.445 10 10 DECEHN CCC[C@@H](C(=O)NCCCSc1nccs1)N(C)C ZINC000162123989 625345693 /nfs/dbraw/zinc/34/56/93/625345693.db2.gz YBSJMAMIGDNMML-NSHDSACASA-N 0 3 301.481 2.472 10 10 DECEHN CC[C@@H]1CN(Cc2ccc(N(C)C)cc2)CCN1C[C@@H](C)O ZINC000120676753 401997789 /nfs/dbraw/zinc/99/77/89/401997789.db2.gz KHEAUDZXCWFWSV-NVXWUHKLSA-N 0 3 305.466 2.030 10 10 DECEHN Cn1nccc1C1CC[NH+](Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000152208787 402082300 /nfs/dbraw/zinc/08/23/00/402082300.db2.gz UXBANIIUWGXXDM-UHFFFAOYSA-N 0 3 315.373 2.234 10 10 DECEHN Cn1nccc1C1CCN(Cc2cc3c(cc2O)OCO3)CC1 ZINC000152208787 402082302 /nfs/dbraw/zinc/08/23/02/402082302.db2.gz UXBANIIUWGXXDM-UHFFFAOYSA-N 0 3 315.373 2.234 10 10 DECEHN C[N@H+](Cc1ccccc1[O-])C1CCN(CCn2cccn2)CC1 ZINC000179572071 402595235 /nfs/dbraw/zinc/59/52/35/402595235.db2.gz BXEDYWZOPUSDPI-UHFFFAOYSA-N 0 3 314.433 2.185 10 10 DECEHN C[N@@H+](Cc1ccccc1[O-])C1CCN(CCn2cccn2)CC1 ZINC000179572071 402595237 /nfs/dbraw/zinc/59/52/37/402595237.db2.gz BXEDYWZOPUSDPI-UHFFFAOYSA-N 0 3 314.433 2.185 10 10 DECEHN [O-]c1ccc(F)cc1C[N@@H+]1CCCC[C@@H]1CN1CCOCC1 ZINC000180063832 402606365 /nfs/dbraw/zinc/60/63/65/402606365.db2.gz DBOLPEJIBPNEKC-MRXNPFEDSA-N 0 3 308.397 2.218 10 10 DECEHN [O-]c1ccc(F)cc1C[N@H+]1CCCC[C@@H]1CN1CCOCC1 ZINC000180063832 402606369 /nfs/dbraw/zinc/60/63/69/402606369.db2.gz DBOLPEJIBPNEKC-MRXNPFEDSA-N 0 3 308.397 2.218 10 10 DECEHN CCCC(=O)N[C@@H]1CCCN(Cc2cc(OC)ccc2O)C1 ZINC000179932286 519875923 /nfs/dbraw/zinc/87/59/23/519875923.db2.gz STDMVFVJXDSAFT-CQSZACIVSA-N 0 3 306.406 2.282 10 10 DECEHN CCN1CCC[C@@H](NC(=O)N[C@@H](C)c2cc(OC)ccc2O)C1 ZINC000171430665 646701084 /nfs/dbraw/zinc/70/10/84/646701084.db2.gz HEESRAKJRZEUBX-QWHCGFSZSA-N 0 3 321.421 2.245 10 10 DECEHN CN(C)C[C@@H]1CN(Cc2cc(C(C)(C)C)cc(O)c2O)CCO1 ZINC000153011084 647336548 /nfs/dbraw/zinc/33/65/48/647336548.db2.gz KJAQZFUAWNJRGX-OAHLLOKOSA-N 0 3 322.449 2.158 10 10 DECEHN Cc1nccc(N2CCN(Cc3cc4c(cc3O)CCC4)CC2)n1 ZINC000184105903 649235064 /nfs/dbraw/zinc/23/50/64/649235064.db2.gz SUKDMARIOKCQMF-UHFFFAOYSA-N 0 3 324.428 2.302 10 10 DECEHN COc1cccc(C[NH2+]C[C@@H]2CCC3(CCOCC3)[C@@H]2O)c1[O-] ZINC000374685539 533511797 /nfs/dbraw/zinc/51/17/97/533511797.db2.gz FAKIXDNOWBXRLZ-WMLDXEAASA-N 0 3 321.417 2.058 10 10 DECEHN CCO[C@H]1C[C@@H]([NH2+]Cc2cccc(OC)c2[O-])C12CCOCC2 ZINC000185657452 402367385 /nfs/dbraw/zinc/36/73/85/402367385.db2.gz KYOBBBMHFKUSKO-CVEARBPZSA-N 0 3 321.417 2.465 10 10 DECEHN C[C@H]1C[C@H](N(C)C(=O)NCc2ccc(N(C)C)cc2)CCN1C ZINC000173188581 402687519 /nfs/dbraw/zinc/68/75/19/402687519.db2.gz FHJSTBRXWCTWSH-WMLDXEAASA-N 0 3 318.465 2.377 10 10 DECEHN CCC[C@H](C(=O)N1CCN(c2ccc(OC)cc2)CC1)N(C)C ZINC000179176414 276037767 /nfs/dbraw/zinc/03/77/67/276037767.db2.gz ZAXNPMCFZHZQCN-QGZVFWFLSA-N 0 3 319.449 2.074 10 10 DECEHN CC[C@H]1CN(Cc2ccc(N(C)C)cc2)CCN1CCOC ZINC000120908018 684103030 /nfs/dbraw/zinc/10/30/30/684103030.db2.gz DPONXDYKQDFAJD-KRWDZBQOSA-N 0 3 305.466 2.295 10 10 DECEHN CNC(=O)[C@H]1CCCN1Cc1ccc(N2CCCCC2)cc1 ZINC000092096891 193156669 /nfs/dbraw/zinc/15/66/69/193156669.db2.gz CQJBUHDTEFKQQZ-QGZVFWFLSA-N 0 3 301.434 2.387 10 10 DECEHN [O-]c1ccc(F)cc1C[N@@H+]1CCCN(c2cccnn2)CC1 ZINC000180092214 402606914 /nfs/dbraw/zinc/60/69/14/402606914.db2.gz ITFDCVRSEKHGER-UHFFFAOYSA-N 0 3 302.353 2.034 10 10 DECEHN [O-]c1ccc(F)cc1C[N@H+]1CCCN(c2cccnn2)CC1 ZINC000180092214 402606915 /nfs/dbraw/zinc/60/69/15/402606915.db2.gz ITFDCVRSEKHGER-UHFFFAOYSA-N 0 3 302.353 2.034 10 10 DECEHN CN(C)[C@@H]1CCN(C(=O)NCc2ccc(N3CCCC3)cc2)C1 ZINC000170830843 522054421 /nfs/dbraw/zinc/05/44/21/522054421.db2.gz OAQGJHNJUCTNKO-QGZVFWFLSA-N 0 3 316.449 2.132 10 10 DECEHN CCC[C@H](C(=O)NCCCSc1nccs1)N(C)C ZINC000162124104 625345826 /nfs/dbraw/zinc/34/58/26/625345826.db2.gz YBSJMAMIGDNMML-LLVKDONJSA-N 0 3 301.481 2.472 10 10 DECEHN Cc1ccc(O)c(CN[C@H]2CON(C(=O)OC(C)(C)C)C2)c1 ZINC000722502591 778744499 /nfs/dbraw/zinc/74/44/99/778744499.db2.gz YHJOPARBJTXUOW-CYBMUJFWSA-N 0 3 308.378 2.341 10 10 DECEHN COc1cccc(CN[C@H]2CON(C(=O)OC(C)(C)C)C2)c1O ZINC000722503001 787330590 /nfs/dbraw/zinc/33/05/90/787330590.db2.gz PZDXMJLWJJXCRI-GFCCVEGCSA-N 0 3 324.377 2.041 10 10 DECEHN COc1ccc([O-])c([C@@H](C)[NH2+]C[C@H](C)CN2CCOCC2)c1 ZINC000185504908 402357335 /nfs/dbraw/zinc/35/73/35/402357335.db2.gz DQEJIFHDPILDKL-UONOGXRCSA-N 0 3 308.422 2.020 10 10 DECEHN Cc1cccc(C[NH+]2CCC(N3CCO[C@H](C)C3)CC2)c1[O-] ZINC000179784858 402600290 /nfs/dbraw/zinc/60/02/90/402600290.db2.gz QKRAFWQTBMSULW-OAHLLOKOSA-N 0 3 304.434 2.386 10 10 DECEHN Cc1cc(Cl)cc(C[NH+]2CCC(N3CCNC3=O)CC2)c1[O-] ZINC000183389996 402762350 /nfs/dbraw/zinc/76/23/50/402762350.db2.gz YBZQLLITNFLFJJ-UHFFFAOYSA-N 0 3 323.824 2.344 10 10 DECEHN CCN1C(=O)N/C(=C\c2cc(C)n(-c3ccncc3)c2C)C1=O ZINC000005904955 181295417 /nfs/dbraw/zinc/29/54/17/181295417.db2.gz LLLNKTBEFVCDFM-GDNBJRDFSA-N 0 3 310.357 2.402 10 10 DECEHN CN(C)c1ccc(CN2CCCC[C@H]2CN2CCOCC2)cc1 ZINC000093010761 402010430 /nfs/dbraw/zinc/01/04/30/402010430.db2.gz QUXRGRKESXDTLI-IBGZPJMESA-N 0 3 317.477 2.439 10 10 DECEHN CN(C)c1ccc(CN2CCCC[C@@H]2CN2CCOCC2)cc1 ZINC000093010758 402010679 /nfs/dbraw/zinc/01/06/79/402010679.db2.gz QUXRGRKESXDTLI-LJQANCHMSA-N 0 3 317.477 2.439 10 10 DECEHN CC[C@H](C)[C@@H](N)C(=O)N1CCCN(c2ccc(OC)cc2)CC1 ZINC000178724726 402531077 /nfs/dbraw/zinc/53/10/77/402531077.db2.gz INSZTQVEIGKQRB-WMLDXEAASA-N 0 3 319.449 2.107 10 10 DECEHN O=C(c1cccc(O)c1[O-])N1CCCC[C@H]([NH+]2CCCC2)C1 ZINC000193046632 402762446 /nfs/dbraw/zinc/76/24/46/402762446.db2.gz DVEDWXCYTQCNHP-ZDUSSCGKSA-N 0 3 304.390 2.188 10 10 DECEHN CCOCCN1CCN(Cc2cc(OC)ccc2O)C[C@@H]1CC ZINC000180087806 519921963 /nfs/dbraw/zinc/92/19/63/519921963.db2.gz JKVCHJKITZOMFB-INIZCTEOSA-N 0 3 322.449 2.334 10 10 DECEHN CCN1CCC[C@H](NC(=O)N[C@@H](C)c2cc(OC)ccc2O)C1 ZINC000171430662 646700914 /nfs/dbraw/zinc/70/09/14/646700914.db2.gz HEESRAKJRZEUBX-STQMWFEESA-N 0 3 321.421 2.245 10 10 DECEHN COCCN1CCN(Cc2cc3c(cc2O)CCC3)C[C@H]1C ZINC000117321825 684068340 /nfs/dbraw/zinc/06/83/40/684068340.db2.gz YWYSJRMSLXSZMC-CQSZACIVSA-N 0 3 304.434 2.033 10 10 DECEHN CCN(CC)c1ccc(CN2CCN(CCO)[C@H](C)C2)cc1 ZINC000190252134 684400383 /nfs/dbraw/zinc/40/03/83/684400383.db2.gz UPZUWIBLDWXYMY-MRXNPFEDSA-N 0 3 305.466 2.031 10 10 DECEHN c1cnn(-c2cc(CNCc3ccc4c(c3)CCO4)ccn2)c1 ZINC000077327273 1080463473 /nfs/dbraw/zinc/46/34/73/1080463473.db2.gz WRQVEDNBDQFQMD-UHFFFAOYSA-N 0 3 306.369 2.492 10 10 DECEHN Cc1cc(C(=O)N2CC[C@@H](N(C)C)C2)c(C)n1-c1ccccn1 ZINC000170867096 402535906 /nfs/dbraw/zinc/53/59/06/402535906.db2.gz JUOVOWLYJLAEBW-OAHLLOKOSA-N 0 3 312.417 2.265 10 10 DECEHN Cc1ccc([O-])c(C[N@H+]2CCC[C@H]([C@@H](O)c3nccn3C)C2)c1 ZINC000245705098 534194371 /nfs/dbraw/zinc/19/43/71/534194371.db2.gz BURTUXDBSWBGKU-WMLDXEAASA-N 0 3 315.417 2.380 10 10 DECEHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@H]([C@@H](O)c3nccn3C)C2)c1 ZINC000245705098 534194378 /nfs/dbraw/zinc/19/43/78/534194378.db2.gz BURTUXDBSWBGKU-WMLDXEAASA-N 0 3 315.417 2.380 10 10 DECEHN CC[C@@H](CO)N1CCN(Cc2cc(Cl)cc(C)c2O)CC1 ZINC000180519443 522557707 /nfs/dbraw/zinc/55/77/07/522557707.db2.gz AYEALDOGSOGDOC-HNNXBMFYSA-N 0 3 312.841 2.243 10 10 DECEHN C[C@@H]1CCCCN1CCNC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000180931614 524107384 /nfs/dbraw/zinc/10/73/84/524107384.db2.gz HBUWAKZEZWTPDI-STMXVASLSA-N 0 3 304.390 2.102 10 10 DECEHN COc1cccc(CN2CCC(Nc3cccnn3)CC2)c1O ZINC000120314987 401986141 /nfs/dbraw/zinc/98/61/41/401986141.db2.gz UQLOLZDURLNCPX-UHFFFAOYSA-N 0 3 314.389 2.267 10 10 DECEHN COc1ccc([O-])c([C@@H](C)[NH2+]CCNC(=O)c2ccccc2)c1 ZINC000185203124 402334081 /nfs/dbraw/zinc/33/40/81/402334081.db2.gz MSDOGJKMULWZCE-CYBMUJFWSA-N 0 3 314.385 2.481 10 10 DECEHN [N-]=[N+]=CC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000575409204 406809617 /nfs/dbraw/zinc/80/96/17/406809617.db2.gz LSZKKEDYWYXQHC-UHFFFAOYSA-O 0 3 322.344 2.404 10 10 DECEHN c1[nH]nc2c1[C@H](NCc1ccc(N3CCOCC3)cc1)CCC2 ZINC000375789019 337019718 /nfs/dbraw/zinc/01/97/18/337019718.db2.gz KCBZTOULLGVGQG-QGZVFWFLSA-N 0 3 312.417 2.414 10 10 DECEHN CCN1CCC[C@@H](NC(=O)N(C)Cc2ccc(N(C)C)cc2)C1 ZINC000052594747 625232379 /nfs/dbraw/zinc/23/23/79/625232379.db2.gz PUCUOBXHPOPDTE-MRXNPFEDSA-N 0 3 318.465 2.378 10 10 DECEHN CN(C)c1noc([C@@H]2CCC[N@H+](Cc3cc(F)ccc3[O-])C2)n1 ZINC000194926705 529818994 /nfs/dbraw/zinc/81/89/94/529818994.db2.gz MFEPPGDIEXRBGA-LLVKDONJSA-N 0 3 320.368 2.360 10 10 DECEHN CN(C)c1noc([C@@H]2CCC[N@@H+](Cc3cc(F)ccc3[O-])C2)n1 ZINC000194926705 529818995 /nfs/dbraw/zinc/81/89/95/529818995.db2.gz MFEPPGDIEXRBGA-LLVKDONJSA-N 0 3 320.368 2.360 10 10 DECEHN CC(C)(C)OC(=O)[C@@H]1CCN(Cc2ccc(N)cc2)[C@@H](N)C1 ZINC000255983545 356338905 /nfs/dbraw/zinc/33/89/05/356338905.db2.gz KNQIECLGZYEYSX-UKRRQHHQSA-N 0 3 305.422 2.107 10 10 DECEHN Cc1nccn1C[C@H]1CCC[N@@H+]1Cc1cc2c(cc1[O-])OCO2 ZINC000176071879 402276385 /nfs/dbraw/zinc/27/63/85/402276385.db2.gz XLHVRSNDLHCLBS-CQSZACIVSA-N 0 3 315.373 2.290 10 10 DECEHN Cc1nccn1C[C@H]1CCC[N@H+]1Cc1cc2c(cc1[O-])OCO2 ZINC000176071879 402276388 /nfs/dbraw/zinc/27/63/88/402276388.db2.gz XLHVRSNDLHCLBS-CQSZACIVSA-N 0 3 315.373 2.290 10 10 DECEHN [O-]c1cc2c(cc1C[N@@H+]1CC[C@@]3(O)CCCC[C@H]3C1)OCO2 ZINC000247035948 534447178 /nfs/dbraw/zinc/44/71/78/534447178.db2.gz MKLIBPXYEOSIDD-GUYCJALGSA-N 0 3 305.374 2.248 10 10 DECEHN [O-]c1cc2c(cc1C[N@H+]1CC[C@@]3(O)CCCC[C@H]3C1)OCO2 ZINC000247035948 534447184 /nfs/dbraw/zinc/44/71/84/534447184.db2.gz MKLIBPXYEOSIDD-GUYCJALGSA-N 0 3 305.374 2.248 10 10 DECEHN Oc1cc2c(cc1CN1CCN(c3cccnn3)CC1)CCCC2 ZINC000160096658 684326331 /nfs/dbraw/zinc/32/63/31/684326331.db2.gz KHGCZXCRFGGQGH-UHFFFAOYSA-N 0 3 324.428 2.383 10 10 DECEHN CC(C)(C)OC(=O)[C@H]1CCN(Cc2ccc(N)cc2)[C@H](N)C1 ZINC000090624500 185307285 /nfs/dbraw/zinc/30/72/85/185307285.db2.gz KNQIECLGZYEYSX-ZFWWWQNUSA-N 0 3 305.422 2.107 10 10 DECEHN NCC[C@@H]([NH3+])c1c([O-])cc(Br)cc1Br ZINC000306745113 356405523 /nfs/dbraw/zinc/40/55/23/356405523.db2.gz ZNRNPRLPWFBDRX-SSDOTTSWSA-N 0 3 324.016 2.266 10 10 DECEHN CCO[P@H](=O)[C@@H]([NH3+])c1c(Br)ccc(N)c1[O-] ZINC000382739264 405032195 /nfs/dbraw/zinc/03/21/95/405032195.db2.gz CIXGKWYGWWUZOW-SECBINFHSA-N 0 3 309.100 2.205 10 10 DECEHN CCO[P@@H](=O)[C@@H]([NH3+])c1c(Br)ccc(N)c1[O-] ZINC000382739264 405032200 /nfs/dbraw/zinc/03/22/00/405032200.db2.gz CIXGKWYGWWUZOW-SECBINFHSA-N 0 3 309.100 2.205 10 10 DECEHN CCOCCN1CCN(Cc2ccc(N(C)C)cc2)C[C@@H]1C ZINC000120862033 684102018 /nfs/dbraw/zinc/10/20/18/684102018.db2.gz POKYQQTWPNDXRZ-INIZCTEOSA-N 0 3 305.466 2.295 10 10 DECEHN CCN(CC)c1ccc(CN2CCO[C@@H](CN(C)C)C2)cc1F ZINC000128123600 684168769 /nfs/dbraw/zinc/16/87/69/684168769.db2.gz NSDDYJZFHYMOAS-INIZCTEOSA-N 0 3 323.456 2.434 10 10 DECEHN Oc1cc2c(cc1CN1CCOC3(CCOCC3)C1)CCC2 ZINC000131278292 684198408 /nfs/dbraw/zinc/19/84/08/684198408.db2.gz ZIPGJCHQENMPNU-UHFFFAOYSA-N 0 3 303.402 2.262 10 10 DECEHN COc1cccc(C[NH2+]CCCNC(=O)OC(C)(C)C)c1[O-] ZINC000105433433 194104143 /nfs/dbraw/zinc/10/41/43/194104143.db2.gz NIKCKIRBFFUXKG-UHFFFAOYSA-N 0 3 310.394 2.405 10 10 DECEHN Cc1ccc([O-])c(C[NH+]2CCC(N3CCO[C@H](C)C3)CC2)c1 ZINC000092079739 402001377 /nfs/dbraw/zinc/00/13/77/402001377.db2.gz AOKBIWWDNCHRGS-OAHLLOKOSA-N 0 3 304.434 2.386 10 10 DECEHN Cc1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)c([O-])c1O ZINC000177681804 402426053 /nfs/dbraw/zinc/42/60/53/402426053.db2.gz JXMLUWIEFAPQKS-UHFFFAOYSA-N 0 3 304.390 2.107 10 10 DECEHN CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)c1ccc(C)c(O)c1[O-] ZINC000248412840 402589590 /nfs/dbraw/zinc/58/95/90/402589590.db2.gz KDRYKXBLCBDKOS-OLZOCXBDSA-N 0 3 304.390 2.105 10 10 DECEHN CC[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)c1ccc(C)c(O)c1[O-] ZINC000248412840 402589593 /nfs/dbraw/zinc/58/95/93/402589593.db2.gz KDRYKXBLCBDKOS-OLZOCXBDSA-N 0 3 304.390 2.105 10 10 DECEHN Cc1cccc(C[N@@H+]2CCCC[C@@H]2CN2CCOCC2)c1[O-] ZINC000180027431 402605875 /nfs/dbraw/zinc/60/58/75/402605875.db2.gz QZZVSPPEEOELPR-QGZVFWFLSA-N 0 3 304.434 2.387 10 10 DECEHN Cc1cccc(C[N@H+]2CCCC[C@@H]2CN2CCOCC2)c1[O-] ZINC000180027431 402605878 /nfs/dbraw/zinc/60/58/78/402605878.db2.gz QZZVSPPEEOELPR-QGZVFWFLSA-N 0 3 304.434 2.387 10 10 DECEHN C[C@H]1C[C@@H](N(C)C(=O)NCc2ccc(N(C)C)cc2)CCN1C ZINC000173188608 402687791 /nfs/dbraw/zinc/68/77/91/402687791.db2.gz FHJSTBRXWCTWSH-YOEHRIQHSA-N 0 3 318.465 2.377 10 10 DECEHN C[C@H]([NH2+][C@@H]1CCCN(c2cnn(C)c2)C1)c1ccccc1[O-] ZINC000183530970 402773940 /nfs/dbraw/zinc/77/39/40/402773940.db2.gz VTBAVISXFPZDSO-UONOGXRCSA-N 0 3 300.406 2.445 10 10 DECEHN CCOc1cccc(CN2CCS[C@@H]3COCC[C@H]32)c1O ZINC000246830718 225229602 /nfs/dbraw/zinc/22/96/02/225229602.db2.gz RQBYOMYYADUSMV-UKRRQHHQSA-N 0 3 309.431 2.497 10 10 DECEHN CCOc1cccc(C[N@@H+]2CCS[C@@H]3COCC[C@H]32)c1[O-] ZINC000246830718 225229605 /nfs/dbraw/zinc/22/96/05/225229605.db2.gz RQBYOMYYADUSMV-UKRRQHHQSA-N 0 3 309.431 2.497 10 10 DECEHN CCOc1cccc(C[N@H+]2CCS[C@@H]3COCC[C@H]32)c1[O-] ZINC000246830718 225229609 /nfs/dbraw/zinc/22/96/09/225229609.db2.gz RQBYOMYYADUSMV-UKRRQHHQSA-N 0 3 309.431 2.497 10 10 DECEHN CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1ccc(C)c(O)c1[O-] ZINC000182533220 288310494 /nfs/dbraw/zinc/31/04/94/288310494.db2.gz KDRYKXBLCBDKOS-QWHCGFSZSA-N 0 3 304.390 2.105 10 10 DECEHN CC[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1ccc(C)c(O)c1[O-] ZINC000182533220 288310495 /nfs/dbraw/zinc/31/04/95/288310495.db2.gz KDRYKXBLCBDKOS-QWHCGFSZSA-N 0 3 304.390 2.105 10 10 DECEHN CCOc1ccc([O-])c(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)c1 ZINC000128570143 521144461 /nfs/dbraw/zinc/14/44/61/521144461.db2.gz LBGKAFPTKPLBFT-CQSZACIVSA-N 0 3 316.405 2.295 10 10 DECEHN CCOc1ccc([O-])c(C[N@H+]2CCC[C@@H](Cn3cncn3)C2)c1 ZINC000128570143 521144468 /nfs/dbraw/zinc/14/44/68/521144468.db2.gz LBGKAFPTKPLBFT-CQSZACIVSA-N 0 3 316.405 2.295 10 10 DECEHN CCO[C@H]1C[C@@H]([NH2+]Cc2ccc(OC)cc2[O-])C12CCOCC2 ZINC000185659013 649581661 /nfs/dbraw/zinc/58/16/61/649581661.db2.gz KEPCUBIZKSLQQQ-SJORKVTESA-N 0 3 321.417 2.465 10 10 DECEHN CC(C)(C)OC(=O)[C@H]1CCN(Cc2ccc(N)cc2)[C@@H](N)C1 ZINC000255983544 356338806 /nfs/dbraw/zinc/33/88/06/356338806.db2.gz KNQIECLGZYEYSX-DZGCQCFKSA-N 0 3 305.422 2.107 10 10 DECEHN CCOc1ccc([O-])c(C[NH+]2CCC(C(=O)N(C)C)CC2)c1 ZINC000162620851 521144000 /nfs/dbraw/zinc/14/40/00/521144000.db2.gz SFMZLRHQFYRVFI-UHFFFAOYSA-N 0 3 306.406 2.091 10 10 DECEHN CCOc1ccc(O)c(CN2CCC(C(=O)N(C)C)CC2)c1 ZINC000162620851 521144004 /nfs/dbraw/zinc/14/40/04/521144004.db2.gz SFMZLRHQFYRVFI-UHFFFAOYSA-N 0 3 306.406 2.091 10 10 DECEHN Cc1ccc(N2CCC[N@H+](Cc3cc(F)ccc3[O-])CC2)nn1 ZINC000180092525 524947070 /nfs/dbraw/zinc/94/70/70/524947070.db2.gz XMULCYNHBCYKFK-UHFFFAOYSA-N 0 3 316.380 2.342 10 10 DECEHN Cc1ccc(N2CCC[N@@H+](Cc3cc(F)ccc3[O-])CC2)nn1 ZINC000180092525 524947079 /nfs/dbraw/zinc/94/70/79/524947079.db2.gz XMULCYNHBCYKFK-UHFFFAOYSA-N 0 3 316.380 2.342 10 10 DECEHN CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@H]3CN(C)C[C@H]3C2)c1[O-] ZINC000193636870 527208272 /nfs/dbraw/zinc/20/82/72/527208272.db2.gz XOLMNQJSJBZACY-BETUJISGSA-N 0 3 308.809 2.242 10 10 DECEHN CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@H]3CN(C)C[C@H]3C2)c1[O-] ZINC000193636870 527208277 /nfs/dbraw/zinc/20/82/77/527208277.db2.gz XOLMNQJSJBZACY-BETUJISGSA-N 0 3 308.809 2.242 10 10 DECEHN Cc1cccc(CN[C@H]2CON(C(=O)OC(C)(C)C)C2)c1O ZINC000722501993 778743310 /nfs/dbraw/zinc/74/33/10/778743310.db2.gz UYEGCIZWEYDKGJ-CYBMUJFWSA-N 0 3 308.378 2.341 10 10 DECEHN COc1cccc(CN[C@@H]2CON(C(=O)OC(C)(C)C)C2)c1O ZINC000722503002 787330668 /nfs/dbraw/zinc/33/06/68/787330668.db2.gz PZDXMJLWJJXCRI-LBPRGKRZSA-N 0 3 324.377 2.041 10 10 DECEHN COc1cccc(C[NH2+]C[C@@H]2CCC3(CCOCC3)[C@H]2O)c1[O-] ZINC000374685541 533512111 /nfs/dbraw/zinc/51/21/11/533512111.db2.gz FAKIXDNOWBXRLZ-YOEHRIQHSA-N 0 3 321.417 2.058 10 10 DECEHN COc1cccc(C[N@@H+]2CCCC[C@H]2CN2CCOCC2)c1[O-] ZINC000093011985 402010441 /nfs/dbraw/zinc/01/04/41/402010441.db2.gz FLORATQAULJZKY-INIZCTEOSA-N 0 3 320.433 2.088 10 10 DECEHN COc1cccc(C[N@H+]2CCCC[C@H]2CN2CCOCC2)c1[O-] ZINC000093011985 402010443 /nfs/dbraw/zinc/01/04/43/402010443.db2.gz FLORATQAULJZKY-INIZCTEOSA-N 0 3 320.433 2.088 10 10 DECEHN Cc1ccc([C@H](C)[NH2+][C@H]2CCN(C3CCOCC3)C2=O)c([O-])c1 ZINC000368212556 227006058 /nfs/dbraw/zinc/00/60/58/227006058.db2.gz OXWDQYPAQBFGHE-BBRMVZONSA-N 0 3 318.417 2.131 10 10 DECEHN c1[nH]nc2c1[C@@H](NCc1ccc(N3CCOCC3)cc1)CCC2 ZINC000375789007 337019594 /nfs/dbraw/zinc/01/95/94/337019594.db2.gz KCBZTOULLGVGQG-KRWDZBQOSA-N 0 3 312.417 2.414 10 10 DECEHN CCOc1cccc(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)c1[O-] ZINC000128597675 521337592 /nfs/dbraw/zinc/33/75/92/521337592.db2.gz HMNSGAUUJZGUIB-AWEZNQCLSA-N 0 3 316.405 2.295 10 10 DECEHN CCOc1cccc(C[N@H+]2CCC[C@H](Cn3cncn3)C2)c1[O-] ZINC000128597675 521337597 /nfs/dbraw/zinc/33/75/97/521337597.db2.gz HMNSGAUUJZGUIB-AWEZNQCLSA-N 0 3 316.405 2.295 10 10 DECEHN [O-]c1c(Br)cccc1CN1CC[NH+](C2CC2)CC1 ZINC000127925243 684166937 /nfs/dbraw/zinc/16/69/37/684166937.db2.gz KLKQMUBJEIZIAT-UHFFFAOYSA-N 0 3 311.223 2.435 10 10 DECEHN CCN(CC)c1ccc(CN2CCN(C[C@@H](C)O)[C@@H](C)C2)cc1 ZINC000245814147 685118416 /nfs/dbraw/zinc/11/84/16/685118416.db2.gz ZWBSQQFAYTYZPK-DLBZAZTESA-N 0 3 319.493 2.420 10 10 DECEHN Cc1cc([O-])c(C[N@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)cc1C ZINC000180228538 402610264 /nfs/dbraw/zinc/61/02/64/402610264.db2.gz GOFHHWGEBVTIFN-DOTOQJQBSA-N 0 3 304.434 2.162 10 10 DECEHN Cc1cc([O-])c(C[N@@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)cc1C ZINC000180228538 402610266 /nfs/dbraw/zinc/61/02/66/402610266.db2.gz GOFHHWGEBVTIFN-DOTOQJQBSA-N 0 3 304.434 2.162 10 10 DECEHN CC[C@@H]([NH2+][C@@H]1CCN(C2CCOCC2)C1=O)c1ccccc1[O-] ZINC000367640847 405111894 /nfs/dbraw/zinc/11/18/94/405111894.db2.gz AAWUVHZLJVYPQM-HZPDHXFCSA-N 0 3 318.417 2.213 10 10 DECEHN CC[C@H]1CN(Cc2ccc(N(C)C)cc2)CCN1C[C@@H](C)O ZINC000120676917 401998301 /nfs/dbraw/zinc/99/83/01/401998301.db2.gz KHEAUDZXCWFWSV-WBVHZDCISA-N 0 3 305.466 2.030 10 10 DECEHN Cc1ccc([O-])c(C[N@@H+]2CCCC[C@H]2CN2CCOCC2)c1 ZINC000093012109 402010423 /nfs/dbraw/zinc/01/04/23/402010423.db2.gz QHDZOLHBBIOVNI-KRWDZBQOSA-N 0 3 304.434 2.387 10 10 DECEHN Cc1ccc([O-])c(C[N@H+]2CCCC[C@H]2CN2CCOCC2)c1 ZINC000093012109 402010425 /nfs/dbraw/zinc/01/04/25/402010425.db2.gz QHDZOLHBBIOVNI-KRWDZBQOSA-N 0 3 304.434 2.387 10 10 DECEHN COc1cc(Cl)cc(C[NH2+]CC2(C)OCCCO2)c1[O-] ZINC000190839520 522542083 /nfs/dbraw/zinc/54/20/83/522542083.db2.gz KDASLNKDJAOEKB-UHFFFAOYSA-N 0 3 301.770 2.297 10 10 DECEHN CCOc1cccc(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)c1[O-] ZINC000128597934 521336547 /nfs/dbraw/zinc/33/65/47/521336547.db2.gz HMNSGAUUJZGUIB-CQSZACIVSA-N 0 3 316.405 2.295 10 10 DECEHN CCOc1cccc(C[N@H+]2CCC[C@@H](Cn3cncn3)C2)c1[O-] ZINC000128597934 521336553 /nfs/dbraw/zinc/33/65/53/521336553.db2.gz HMNSGAUUJZGUIB-CQSZACIVSA-N 0 3 316.405 2.295 10 10 DECEHN Cc1ccc(C(=O)N[C@@H]2CC[N@H+](CC3CCCC3)C2)c([O-])c1O ZINC000179523949 801727661 /nfs/dbraw/zinc/72/76/61/801727661.db2.gz OXPXVNUELNPVJV-CQSZACIVSA-N 0 3 318.417 2.401 10 10 DECEHN Cc1ccc(C(=O)N[C@@H]2CC[N@@H+](CC3CCCC3)C2)c([O-])c1O ZINC000179523949 801727666 /nfs/dbraw/zinc/72/76/66/801727666.db2.gz OXPXVNUELNPVJV-CQSZACIVSA-N 0 3 318.417 2.401 10 10 DECEHN CCN1CCN([C@@H]2CC[N@H+](Cc3cc(Cl)ccc3[O-])C2)CC1 ZINC000093132940 402011764 /nfs/dbraw/zinc/01/17/64/402011764.db2.gz LWTXYDWYMFCWHL-MRXNPFEDSA-N 0 3 323.868 2.257 10 10 DECEHN CCN1CCN([C@@H]2CC[N@@H+](Cc3cc(Cl)ccc3[O-])C2)CC1 ZINC000093132940 402011766 /nfs/dbraw/zinc/01/17/66/402011766.db2.gz LWTXYDWYMFCWHL-MRXNPFEDSA-N 0 3 323.868 2.257 10 10 DECEHN C[C@@H]1CN(C2CCN(Cc3ccc(N(C)C)cc3)CC2)CCO1 ZINC000092078550 402001885 /nfs/dbraw/zinc/00/18/85/402001885.db2.gz XZARVDQRRWBBNN-MRXNPFEDSA-N 0 3 317.477 2.438 10 10 DECEHN C[C@@H](N[C@@H]1CCCOC1)c1ccc(N2CCOCC2)c(F)c1 ZINC000177934152 402445718 /nfs/dbraw/zinc/44/57/18/402445718.db2.gz YFTCGSHXDRYTBD-UKRRQHHQSA-N 0 3 308.397 2.492 10 10 DECEHN COc1ccc(O)c(CN2CCC(Nc3cccnn3)CC2)c1 ZINC000180079663 402606997 /nfs/dbraw/zinc/60/69/97/402606997.db2.gz DFGKYFRJYDEQFJ-UHFFFAOYSA-N 0 3 314.389 2.267 10 10 DECEHN Cc1cc([O-])c(C[N@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)cc1C ZINC000180228555 402610456 /nfs/dbraw/zinc/61/04/56/402610456.db2.gz GOFHHWGEBVTIFN-NVXWUHKLSA-N 0 3 304.434 2.162 10 10 DECEHN Cc1cc([O-])c(C[N@@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)cc1C ZINC000180228555 402610458 /nfs/dbraw/zinc/61/04/58/402610458.db2.gz GOFHHWGEBVTIFN-NVXWUHKLSA-N 0 3 304.434 2.162 10 10 DECEHN CCOc1ccc(O)c(CN2CCS[C@H]3COCC[C@H]32)c1 ZINC000247273722 225231717 /nfs/dbraw/zinc/23/17/17/225231717.db2.gz YFQUYWQZROOXJP-ZBFHGGJFSA-N 0 3 309.431 2.497 10 10 DECEHN CCOc1ccc([O-])c(C[N@@H+]2CCS[C@H]3COCC[C@H]32)c1 ZINC000247273722 225231722 /nfs/dbraw/zinc/23/17/22/225231722.db2.gz YFQUYWQZROOXJP-ZBFHGGJFSA-N 0 3 309.431 2.497 10 10 DECEHN CCOc1ccc([O-])c(C[N@H+]2CCS[C@H]3COCC[C@H]32)c1 ZINC000247273722 225231724 /nfs/dbraw/zinc/23/17/24/225231724.db2.gz YFQUYWQZROOXJP-ZBFHGGJFSA-N 0 3 309.431 2.497 10 10 DECEHN Cc1ccc(C(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C(C)C)c([O-])c1O ZINC000182539162 526132100 /nfs/dbraw/zinc/13/21/00/526132100.db2.gz MNORPXPCMOPMMO-KGLIPLIRSA-N 0 3 318.417 2.494 10 10 DECEHN Cc1ccc(C(=O)N2CC[C@H]3CC[C@@H](C2)[N@H+]3C(C)C)c([O-])c1O ZINC000182539162 526132108 /nfs/dbraw/zinc/13/21/08/526132108.db2.gz MNORPXPCMOPMMO-KGLIPLIRSA-N 0 3 318.417 2.494 10 10 DECEHN C[C@H]([NH2+]CC[C@H]1CCCS1(=O)=O)c1cc(F)ccc1[O-] ZINC000714360495 792310864 /nfs/dbraw/zinc/31/08/64/792310864.db2.gz VFUATKGSFSWTJG-CMPLNLGQSA-N 0 3 301.383 2.149 10 10 DECEHN C[C@]12C[NH2+]C[C@H]1CN(Cc1cc(Br)ccc1[O-])C2 ZINC000703566282 1086524887 /nfs/dbraw/zinc/52/48/87/1086524887.db2.gz YBXRLVPYAMVVFM-SMDDNHRTSA-N 0 3 311.223 2.196 10 10 DECEHN Cc1cc(C(=O)N2CCN3CCC2CC3)c(C)n1-c1ccccn1 ZINC000188648475 534045369 /nfs/dbraw/zinc/04/53/69/534045369.db2.gz QHFGBMXPHIQGQH-UHFFFAOYSA-N 0 3 324.428 2.409 10 10 DECEHN COC(=O)/C(C)=C\CN(Cc1ccccc1O)C[C@@H]1CCCO1 ZINC000748817844 638594712 /nfs/dbraw/zinc/59/47/12/638594712.db2.gz PHBFFFURJJUMKS-MBSJSRAVSA-N 0 3 319.401 2.493 10 10 DECEHN COCCN1CCN(Cc2cc3c(cc2O)CCC3)C[C@@H]1C ZINC000117321828 684067918 /nfs/dbraw/zinc/06/79/18/684067918.db2.gz YWYSJRMSLXSZMC-AWEZNQCLSA-N 0 3 304.434 2.033 10 10 DECEHN COc1cc(C)cc(CN2CC[C@@](O)(C(F)(F)F)C2)c1O ZINC000191441856 684427906 /nfs/dbraw/zinc/42/79/06/684427906.db2.gz LHBVPSPJUSZYMA-ZDUSSCGKSA-N 0 3 305.296 2.208 10 10 DECEHN CCOc1ccc(O)c(CN2CCC(n3cncn3)CC2)c1 ZINC000092648153 402007637 /nfs/dbraw/zinc/00/76/37/402007637.db2.gz WUSHNACNUMBSNA-UHFFFAOYSA-N 0 3 302.378 2.220 10 10 DECEHN CCOc1ccc([O-])c(C[NH+]2CCC(n3cncn3)CC2)c1 ZINC000092648153 402007639 /nfs/dbraw/zinc/00/76/39/402007639.db2.gz WUSHNACNUMBSNA-UHFFFAOYSA-N 0 3 302.378 2.220 10 10 DECEHN Oc1ccccc1CN1CCN(C[C@H](O)c2ccccc2)CC1 ZINC000179571563 402595449 /nfs/dbraw/zinc/59/54/49/402595449.db2.gz OZISHVWNKAVENC-IBGZPJMESA-N 0 3 312.413 2.243 10 10 DECEHN [N-]=[N+]=CC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000575408896 406809726 /nfs/dbraw/zinc/80/97/26/406809726.db2.gz REERGODLVVAECG-INIZCTEOSA-O 0 3 324.360 2.403 10 10 DECEHN COc1cc(Cl)cc(C[NH2+]CC[C@@H](C)[S@](C)=O)c1[O-] ZINC000169094325 646603431 /nfs/dbraw/zinc/60/34/31/646603431.db2.gz BJEVZXHIRVVJAP-AYLIAGHASA-N 0 3 305.827 2.301 10 10 DECEHN Cc1cnn(CCN[C@@H](C)c2ccc(N3CCOCC3)cc2)c1 ZINC000123835701 402149166 /nfs/dbraw/zinc/14/91/66/402149166.db2.gz YSKOVCMCEWNXPH-INIZCTEOSA-N 0 3 314.433 2.379 10 10 DECEHN COc1ccc(O)c(CN2C[C@@]3(CCOC3)OC(C)(C)C2)c1 ZINC000369550683 534201349 /nfs/dbraw/zinc/20/13/49/534201349.db2.gz MMRPDZYTVADDOB-QGZVFWFLSA-N 0 3 307.390 2.171 10 10 DECEHN Cc1cccc(C[C@H](CO)[NH2+]Cc2cc3c(cc2[O-])OCO3)c1 ZINC000189003693 524469206 /nfs/dbraw/zinc/46/92/06/524469206.db2.gz CAUJZBHAOXSQAH-OAHLLOKOSA-N 0 3 315.369 2.123 10 10 DECEHN Cc1ccc(C(=O)NC[C@H]2CCC[N@H+]2CC(C)C)c([O-])c1O ZINC000179548446 625799199 /nfs/dbraw/zinc/79/91/99/625799199.db2.gz KJRCXXBECRUMRE-CYBMUJFWSA-N 0 3 306.406 2.256 10 10 DECEHN Cc1ccc(C(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)c([O-])c1O ZINC000179548446 625799205 /nfs/dbraw/zinc/79/92/05/625799205.db2.gz KJRCXXBECRUMRE-CYBMUJFWSA-N 0 3 306.406 2.256 10 10 DECEHN