smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@@H](CNC(=O)c2cccc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000022664837 557713634 /nfs/dbraw/zinc/71/36/34/557713634.db2.gz YDYGTBWPELXOQL-XMMPIXPASA-N 1 2 403.526 3.709 50 10 HHCALO COc1cccc2c(O)c([C@H](c3cccc(OC)c3OC)N3CC[NH+](C)CC3)ccc12 ZINC000020648100 558397541 /nfs/dbraw/zinc/39/75/41/558397541.db2.gz QNKYBIGRSDDRSM-HSZRJFAPSA-N 1 2 422.525 3.908 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(C)cc3)c3ccco3)CC2)cc1 ZINC000056946271 568821998 /nfs/dbraw/zinc/82/19/98/568821998.db2.gz LZGPWCWRCDURLP-QHCPKHFHSA-N 1 2 419.525 3.890 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1 ZINC000057548192 568852744 /nfs/dbraw/zinc/85/27/44/568852744.db2.gz WIOVUJGXHJIMSS-FQEVSTJZSA-N 1 2 422.573 3.835 50 10 HHCALO CCc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccc(OC)cc4)CC3)c2oc1=O ZINC000058104629 568886373 /nfs/dbraw/zinc/88/63/73/568886373.db2.gz DHKDBAMRIWJWBX-UHFFFAOYSA-N 1 2 408.498 3.700 50 10 HHCALO CN(C)c1ccc([C@H](CNC(=O)c2cccc3ccccc32)[NH+]2CCOCC2)cc1 ZINC000022664842 557713589 /nfs/dbraw/zinc/71/35/89/557713589.db2.gz YDYGTBWPELXOQL-DEOSSOPVSA-N 1 2 403.526 3.709 50 10 HHCALO O=C(c1cccc(Cl)c1)N1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000019899300 558304794 /nfs/dbraw/zinc/30/47/94/558304794.db2.gz FCRLKXCNUXGKRV-UHFFFAOYSA-N 1 2 409.711 3.766 50 10 HHCALO CC(C)c1[nH]c2cc(CCC(=O)NCc3ccc(N4CCOCC4)cc3)ccc2[nH+]1 ZINC000096363665 568739457 /nfs/dbraw/zinc/73/94/57/568739457.db2.gz PAEHPCBWHLLPNZ-UHFFFAOYSA-N 1 2 406.530 3.772 50 10 HHCALO CC(C)c1[nH]c2ccc(CCC(=O)NCc3ccc(N4CCOCC4)cc3)cc2[nH+]1 ZINC000096363665 568739460 /nfs/dbraw/zinc/73/94/60/568739460.db2.gz PAEHPCBWHLLPNZ-UHFFFAOYSA-N 1 2 406.530 3.772 50 10 HHCALO COC(=O)Cc1c(C)c2ccc(O)c(C[N@@H+]3CC[C@@H](c4ccccc4)C3)c2oc1=O ZINC000085875423 569009547 /nfs/dbraw/zinc/00/95/47/569009547.db2.gz IUHARTVWJBCXCE-QGZVFWFLSA-N 1 2 407.466 3.512 50 10 biogenic HHCALO COC(=O)Cc1c(C)c2ccc(O)c(C[N@H+]3CC[C@@H](c4ccccc4)C3)c2oc1=O ZINC000085875423 569009548 /nfs/dbraw/zinc/00/95/48/569009548.db2.gz IUHARTVWJBCXCE-QGZVFWFLSA-N 1 2 407.466 3.512 50 10 biogenic HHCALO COc1ccc(N2CC[NH+](CC(=O)c3c(C)n(C)c4ccc(OC)cc43)CC2)cc1 ZINC000036006143 569076004 /nfs/dbraw/zinc/07/60/04/569076004.db2.gz WYMPVWNBHNYEBE-UHFFFAOYSA-N 1 2 407.514 3.509 50 10 HHCALO CCCCc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524729661 569212199 /nfs/dbraw/zinc/21/21/99/569212199.db2.gz CLZROTDGFBWIRR-AEFFLSMTSA-N 1 2 420.509 3.622 50 10 HHCALO CCCCc1cc(=O)oc2c1ccc(O)c2C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000524729661 569212200 /nfs/dbraw/zinc/21/22/00/569212200.db2.gz CLZROTDGFBWIRR-AEFFLSMTSA-N 1 2 420.509 3.622 50 10 HHCALO Cn1c(C[N@H+](C)Cc2cc(Cl)ccc2O)nnc1SCCOc1ccccc1 ZINC000055284204 558878545 /nfs/dbraw/zinc/87/85/45/558878545.db2.gz FJYMPFXPYRCKFE-UHFFFAOYSA-N 1 2 418.950 3.977 50 10 HHCALO Cn1c(C[N@@H+](C)Cc2cc(Cl)ccc2O)nnc1SCCOc1ccccc1 ZINC000055284204 558878548 /nfs/dbraw/zinc/87/85/48/558878548.db2.gz FJYMPFXPYRCKFE-UHFFFAOYSA-N 1 2 418.950 3.977 50 10 HHCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)cc1 ZINC000058172426 558908338 /nfs/dbraw/zinc/90/83/38/558908338.db2.gz VECUZRMZYHRBSQ-UHFFFAOYSA-N 1 2 422.573 3.836 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccc(F)cc4)co3)CC2)cc1 ZINC000056949959 568822218 /nfs/dbraw/zinc/82/22/18/568822218.db2.gz DMQKHQGJGDBSNS-UHFFFAOYSA-N 1 2 424.472 3.689 50 10 HHCALO COc1ccc([NH+]2CCC(NC(=O)COc3cccc4c3OC(C)(C)C4)CC2)cc1 ZINC000084673802 568955422 /nfs/dbraw/zinc/95/54/22/568955422.db2.gz KKBUKVFMBZIVIF-UHFFFAOYSA-N 1 2 410.514 3.573 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccccc4F)co3)CC2)cc1 ZINC000036358643 569150215 /nfs/dbraw/zinc/15/02/15/569150215.db2.gz KODBTHQNELFQQT-UHFFFAOYSA-N 1 2 424.472 3.689 50 10 HHCALO O=C1/C(=C/c2ccc(C(F)(F)F)cc2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014198039 962442422 /nfs/dbraw/zinc/44/24/22/962442422.db2.gz GGADGVRTWGJSIF-QINSGFPZSA-N 1 2 416.490 3.629 50 10 HHCALO CN1CCc2cc([C@@H](CNC(=O)c3ccc4ccccc4c3)[NH+]3CCOCC3)ccc21 ZINC000022733506 557807457 /nfs/dbraw/zinc/80/74/57/557807457.db2.gz LKQLXEOSYDAWDZ-RUZDIDTESA-N 1 2 415.537 3.635 50 10 HHCALO COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4ccc(O)c(Cl)c4)C3)CC2)cc1 ZINC000023373665 558553694 /nfs/dbraw/zinc/55/36/94/558553694.db2.gz IZLKPTFHBUGRLJ-HXUWFJFHSA-N 1 2 415.965 3.841 50 10 HHCALO COc1ccc(N2CCN([C@@H]3CCC[N@@H+](Cc4ccc(O)c(Cl)c4)C3)CC2)cc1 ZINC000023373665 558553696 /nfs/dbraw/zinc/55/36/96/558553696.db2.gz IZLKPTFHBUGRLJ-HXUWFJFHSA-N 1 2 415.965 3.841 50 10 HHCALO O=S(=O)(c1ccc(Cl)s1)N1CC[NH+](Cc2c(O)ccc3ccccc32)CC1 ZINC000014244863 558646070 /nfs/dbraw/zinc/64/60/70/558646070.db2.gz PXZOPNLJBUOOSL-UHFFFAOYSA-N 1 2 422.959 3.767 50 10 HHCALO CN(C)c1ccc([C@H](CNC(=O)c2cccc(C(F)(F)F)c2)[NH+]2CCOCC2)cc1 ZINC000020603840 568636124 /nfs/dbraw/zinc/63/61/24/568636124.db2.gz BDUDUSHZMQENTA-FQEVSTJZSA-N 1 2 421.463 3.575 50 10 HHCALO CN1CCCc2cc([C@H](CNC(=O)c3ccc(Cl)cc3)[NH+]3CCOCC3)ccc21 ZINC000021886900 568758640 /nfs/dbraw/zinc/75/86/40/568758640.db2.gz RTUGIXBJSDPDLF-QFIPXVFZSA-N 1 2 413.949 3.526 50 10 HHCALO CCCCc1[nH+]c2ccccc2n1CC(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000012520501 568841287 /nfs/dbraw/zinc/84/12/87/568841287.db2.gz VOFAPAQJBCIQEM-UHFFFAOYSA-N 1 2 406.530 3.736 50 10 HHCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3Cl)[NH+]3CCOCC3)ccc21 ZINC000016838329 569264048 /nfs/dbraw/zinc/26/40/48/569264048.db2.gz AAQWBVHPJIOPDP-JOCHJYFZSA-N 1 2 413.949 3.526 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000040416102 524434085 /nfs/dbraw/zinc/43/40/85/524434085.db2.gz XZCPXKNCLOGBHL-MRXNPFEDSA-N 1 2 421.463 3.541 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000012631847 536701051 /nfs/dbraw/zinc/70/10/51/536701051.db2.gz UMAYFXITSVITQA-HNNXBMFYSA-N 1 2 423.435 3.743 50 10 HHCALO Cc1c2ccc([O-])c(C[NH2+]CCCn3cc[nH+]c3)c2oc(=O)c1Cc1ccccc1 ZINC000008990355 571206308 /nfs/dbraw/zinc/20/63/08/571206308.db2.gz UMTRGTJUUKILMD-UHFFFAOYSA-N 1 2 403.482 3.774 50 10 HHCALO Cn1c(-c2ccccc2)cnc1SCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000032724419 527016978 /nfs/dbraw/zinc/01/69/78/527016978.db2.gz QHCGFDGOVJENTF-UHFFFAOYSA-N 1 2 406.555 3.524 50 10 HHCALO CN1CCc2cc([C@@H](CNC(=O)c3ccc(C(C)(C)C)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733517 557807353 /nfs/dbraw/zinc/80/73/53/557807353.db2.gz ORZIDZYRXWRFKS-XMMPIXPASA-N 1 2 421.585 3.780 50 10 HHCALO Cc1ccc(/C=C2\SC(=S)N(C[NH+]3CCN(c4cccc(C)c4)CC3)C2=O)o1 ZINC000019798811 558285108 /nfs/dbraw/zinc/28/51/08/558285108.db2.gz TUGXCLNXYWIKJF-UYRXBGFRSA-N 1 2 413.568 3.877 50 10 HHCALO CN(C)c1ccc(CN(C)C(=O)C[N@H+](C)Cc2csc(Br)c2)cc1 ZINC000072032426 558434626 /nfs/dbraw/zinc/43/46/26/558434626.db2.gz WNYFOLGWQHVGGH-UHFFFAOYSA-N 1 2 410.381 3.667 50 10 HHCALO CN(C)c1ccc(CN(C)C(=O)C[N@@H+](C)Cc2csc(Br)c2)cc1 ZINC000072032426 558434628 /nfs/dbraw/zinc/43/46/28/558434628.db2.gz WNYFOLGWQHVGGH-UHFFFAOYSA-N 1 2 410.381 3.667 50 10 HHCALO CCOC(=O)c1ccc(OCC(=O)c2ccc(O)c(C[NH+]3CCCCC3)c2O)cc1 ZINC000023135315 559018668 /nfs/dbraw/zinc/01/86/68/559018668.db2.gz XTRKIDSBXLGHKY-UHFFFAOYSA-N 1 2 413.470 3.522 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000057378539 568830237 /nfs/dbraw/zinc/83/02/37/568830237.db2.gz VBVZXZRNRLAZNW-HNNXBMFYSA-N 1 2 407.436 3.863 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1 ZINC000007991591 568967213 /nfs/dbraw/zinc/96/72/13/568967213.db2.gz RFMOXJHOOXIYIA-SILNSSARSA-N 1 2 410.518 3.798 50 10 HHCALO CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2C(F)(F)F)[NH+]2CCOCC2)cc1 ZINC000020603821 522241877 /nfs/dbraw/zinc/24/18/77/522241877.db2.gz KXCFPDNQIMXTAT-HXUWFJFHSA-N 1 2 421.463 3.575 50 10 HHCALO Oc1ccc(Cl)cc1CN1CCC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000023375066 558554599 /nfs/dbraw/zinc/55/45/99/558554599.db2.gz XQYGSPWTMYUSTE-OAQYLSRUSA-N 1 2 403.929 3.971 50 10 HHCALO CS(=O)(=O)c1ccc(Nc2ccc([NH2+]CC3CCCC3)cc2)c(S(C)(=O)=O)c1 ZINC000058217526 558912676 /nfs/dbraw/zinc/91/26/76/558912676.db2.gz BARPUXMHQYAPRU-UHFFFAOYSA-N 1 2 422.572 3.839 50 10 HHCALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc([NH+](CC)CC)cc2)C1=O ZINC000100799095 559268282 /nfs/dbraw/zinc/26/82/82/559268282.db2.gz MYOZOPXTSIPVMP-OBGWFSINSA-N 1 2 422.485 3.510 50 10 HHCALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)OCCOc1ccccc1 ZINC000019793999 569430012 /nfs/dbraw/zinc/43/00/12/569430012.db2.gz TXYIPJQFNQGTEX-UHFFFAOYSA-N 1 2 411.454 3.515 50 10 HHCALO CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(C)n(-c3cc[nH+]cc3)c2C)C1=O ZINC000001139142 132238783 /nfs/dbraw/zinc/23/87/83/132238783.db2.gz AVFPLXKZECNLLY-XSFVSMFZSA-N 1 2 414.465 3.718 50 10 HHCALO Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000001139138 132238819 /nfs/dbraw/zinc/23/88/19/132238819.db2.gz BIZMAAKZZYYRAX-XDHOZWIPSA-N 1 2 420.856 3.809 50 10 HHCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1ccc(Cl)cc1 ZINC000009060029 557821139 /nfs/dbraw/zinc/82/11/39/557821139.db2.gz XGLZFKMXJBXWMK-QNGOZBTKSA-N 1 2 411.889 3.712 50 10 HHCALO COc1ccc([C@H](c2ccc3c(OC)cccc3c2O)N2CC[NH+](C)CC2)cc1OC ZINC000020647536 558397401 /nfs/dbraw/zinc/39/74/01/558397401.db2.gz NZGNRGKEHRTWHZ-XMMPIXPASA-N 1 2 422.525 3.908 50 10 HHCALO COc1ccc([C@@H](c2ccc3c(OC)cccc3c2O)N2CC[NH+](C)CC2)cc1OC ZINC000020647539 558397578 /nfs/dbraw/zinc/39/75/78/558397578.db2.gz NZGNRGKEHRTWHZ-DEOSSOPVSA-N 1 2 422.525 3.908 50 10 HHCALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(-c4ccccc4)ccc3O)CC2)cc1 ZINC000020072834 568587725 /nfs/dbraw/zinc/58/77/25/568587725.db2.gz RDRISGPNFWZABN-UHFFFAOYSA-N 1 2 422.550 3.874 50 10 HHCALO CN(C)c1ccc([C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)[NH+]2CCOCC2)cc1 ZINC000020603838 568635984 /nfs/dbraw/zinc/63/59/84/568635984.db2.gz BDUDUSHZMQENTA-HXUWFJFHSA-N 1 2 421.463 3.575 50 10 HHCALO COc1ccc(N2CC[NH+](CC(=O)N3CC[C@@H](C)Sc4ccccc43)CC2)cc1 ZINC000057547942 568852862 /nfs/dbraw/zinc/85/28/62/568852862.db2.gz UJLMQDJEOKZGBW-GOSISDBHSA-N 1 2 411.571 3.735 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3cc4c(cc3Br)OCCO4)CC2)cc1 ZINC000007489722 569240853 /nfs/dbraw/zinc/24/08/53/569240853.db2.gz AZNUSCAYZOEZAH-UHFFFAOYSA-N 1 2 419.319 3.551 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000006418015 132310900 /nfs/dbraw/zinc/31/09/00/132310900.db2.gz WJSSRWYAJYOADI-XSFVSMFZSA-N 1 2 406.486 3.728 50 10 HHCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(C)cc3C)CC2)cc1 ZINC000001143020 536703607 /nfs/dbraw/zinc/70/36/07/536703607.db2.gz MKXVIYGNYABIER-UHFFFAOYSA-N 1 2 414.513 3.768 50 10 HHCALO O=C(c1cc2ccccc2c(C[N@@H+]2CCc3ccccc3C2)c1O)N1CCOCC1 ZINC000023907631 558580940 /nfs/dbraw/zinc/58/09/40/558580940.db2.gz PFDFROLZAZNAEY-UHFFFAOYSA-N 1 2 402.494 3.576 50 10 HHCALO O=C(c1cc2ccccc2c(C[N@H+]2CCc3ccccc3C2)c1O)N1CCOCC1 ZINC000023907631 558580942 /nfs/dbraw/zinc/58/09/42/558580942.db2.gz PFDFROLZAZNAEY-UHFFFAOYSA-N 1 2 402.494 3.576 50 10 HHCALO Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1C(C)C ZINC000025718992 558648684 /nfs/dbraw/zinc/64/86/84/558648684.db2.gz LIUFBIDSHCVRES-UHFFFAOYSA-N 1 2 422.978 3.984 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(F)cc3)c3ccco3)CC2)cc1 ZINC000056946134 568821694 /nfs/dbraw/zinc/82/16/94/568821694.db2.gz GNLOVWKJCVKCDY-JOCHJYFZSA-N 1 2 423.488 3.721 50 10 HHCALO O=C(c1ccsc1)c1coc2ccc(O)c(C[NH+]3CCN(c4cnccn4)CC3)c21 ZINC000218433807 568932417 /nfs/dbraw/zinc/93/24/17/568932417.db2.gz VSICHZVRXFVFQZ-UHFFFAOYSA-N 1 2 420.494 3.543 50 10 HHCALO CN1CCCc2cc([C@H](CNC(=O)c3ccccc3Cl)[NH+]3CCOCC3)ccc21 ZINC000016838331 569264031 /nfs/dbraw/zinc/26/40/31/569264031.db2.gz AAQWBVHPJIOPDP-QFIPXVFZSA-N 1 2 413.949 3.526 50 10 HHCALO O=c1cc(CSc2[nH+]cnc3c2cnn3-c2ccccc2)c2cc(O)c(O)cc2o1 ZINC000009981860 571293524 /nfs/dbraw/zinc/29/35/24/571293524.db2.gz ZFPTYUUCFACWHU-UHFFFAOYSA-N 1 2 418.434 3.625 50 10 HHCALO CN(C)c1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000015015251 558701693 /nfs/dbraw/zinc/70/16/93/558701693.db2.gz LRACLWPYFCTBOB-PGMHBOJBSA-N 1 2 406.555 3.541 50 10 HHCALO O=C1/C(=C/c2cccc(C(F)(F)F)c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014190513 962442922 /nfs/dbraw/zinc/44/29/22/962442922.db2.gz DVSTYNRLVLETBT-QINSGFPZSA-N 1 2 416.490 3.629 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3csc(-c4ccc5c(c4)OCO5)n3)CC2)cc1 ZINC000055060360 558870807 /nfs/dbraw/zinc/87/08/07/558870807.db2.gz WJJYGUGKLRSQDC-UHFFFAOYSA-N 1 2 409.511 3.870 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(Br)cc3)CC2)cc1 ZINC000057548043 568852881 /nfs/dbraw/zinc/85/28/81/568852881.db2.gz WFFWXEVNCVWGDA-OAHLLOKOSA-N 1 2 418.335 3.607 50 10 HHCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1c[nH]c2ccccc12 ZINC000004741356 557590790 /nfs/dbraw/zinc/59/07/90/557590790.db2.gz XIDZLKKBIHHYBT-KQWNVCNZSA-N 1 2 416.481 3.540 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000100757859 559264152 /nfs/dbraw/zinc/26/41/52/559264152.db2.gz RNLPABKJBBAOIS-DTQAZKPQSA-N 1 2 412.877 3.765 50 10 HHCALO Cc1cc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c(C)n1-c1ccccc1 ZINC000024378713 560770443 /nfs/dbraw/zinc/77/04/43/560770443.db2.gz GXNFSTPSMNBQMM-UHFFFAOYSA-N 1 2 403.526 3.856 50 10 HHCALO Cc1cc(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)c(C)n1-c1cccc(Cl)c1 ZINC000048345945 568441031 /nfs/dbraw/zinc/44/10/31/568441031.db2.gz JBTAAPPZWYZAOD-UHFFFAOYSA-N 1 2 424.932 3.909 50 10 HHCALO CCCCN1C(=O)C(=CNc2cccc(C)[nH+]2)C(=O)N(CCc2ccccc2)C1=O ZINC000096582157 568762667 /nfs/dbraw/zinc/76/26/67/568762667.db2.gz DXGJCAQTAUWSGT-KNTRCKAVSA-N 1 2 406.486 3.519 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccc(F)cc3)c3ccco3)CC2)cc1 ZINC000056946119 568821817 /nfs/dbraw/zinc/82/18/17/568821817.db2.gz GNLOVWKJCVKCDY-QFIPXVFZSA-N 1 2 423.488 3.721 50 10 HHCALO CN1CCCc2cc([C@H](CNC(=O)c3cccc(Cl)c3)[NH+]3CCOCC3)ccc21 ZINC000016838336 569264007 /nfs/dbraw/zinc/26/40/07/569264007.db2.gz QDZPGHKFOLRXBO-QFIPXVFZSA-N 1 2 413.949 3.526 50 10 HHCALO CN(C)c1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000019925591 558307863 /nfs/dbraw/zinc/30/78/63/558307863.db2.gz LRACLWPYFCTBOB-LTGZKZEYSA-N 1 2 406.555 3.541 50 10 HHCALO COc1cccc2c(O)c([C@@H](c3cccc(OC)c3OC)N3CC[NH+](C)CC3)ccc12 ZINC000020648097 558397558 /nfs/dbraw/zinc/39/75/58/558397558.db2.gz QNKYBIGRSDDRSM-QHCPKHFHSA-N 1 2 422.525 3.908 50 10 HHCALO O=S(=O)(c1ccccc1)N1CC[NH+](Cc2cc3c(cc2O)[nH]c2ccccc23)CC1 ZINC000013165389 558525268 /nfs/dbraw/zinc/52/52/68/558525268.db2.gz JBTQHHOHXLRSIY-UHFFFAOYSA-N 1 2 421.522 3.533 50 10 HHCALO COc1cc([N+](=O)[O-])cc(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O ZINC000023281011 558778437 /nfs/dbraw/zinc/77/84/37/558778437.db2.gz DPAGIUNCYBAJHE-UHFFFAOYSA-N 1 2 411.380 3.650 50 10 HHCALO CCOc1ccccc1CN1CC[N@H+](Cc2cc(Cl)ccc2O)C[C@@H]1CCO ZINC000096835290 559112390 /nfs/dbraw/zinc/11/23/90/559112390.db2.gz PNBHBTKCNIMLQQ-FQEVSTJZSA-N 1 2 404.938 3.513 50 10 HHCALO CCOc1ccccc1CN1CC[N@@H+](Cc2cc(Cl)ccc2O)C[C@@H]1CCO ZINC000096835290 559112391 /nfs/dbraw/zinc/11/23/91/559112391.db2.gz PNBHBTKCNIMLQQ-FQEVSTJZSA-N 1 2 404.938 3.513 50 10 HHCALO CCOc1ccccc1C[N@@H+]1CCN(Cc2cc(Cl)ccc2O)C[C@@H]1CCO ZINC000096835290 559112392 /nfs/dbraw/zinc/11/23/92/559112392.db2.gz PNBHBTKCNIMLQQ-FQEVSTJZSA-N 1 2 404.938 3.513 50 10 HHCALO CCOc1ccccc1C[N@H+]1CCN(Cc2cc(Cl)ccc2O)C[C@@H]1CCO ZINC000096835290 559112393 /nfs/dbraw/zinc/11/23/93/559112393.db2.gz PNBHBTKCNIMLQQ-FQEVSTJZSA-N 1 2 404.938 3.513 50 10 HHCALO O=C(c1cc(NCc2ccc([NH+]3CCCCCC3)cc2)ccn1)N1CCC(O)CC1 ZINC000225387206 568633245 /nfs/dbraw/zinc/63/32/45/568633245.db2.gz GQGXOPWFZLPFDS-UHFFFAOYSA-N 1 2 408.546 3.671 50 10 HHCALO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000020603986 568636139 /nfs/dbraw/zinc/63/61/39/568636139.db2.gz JZWRBRKOMUYMFX-HSZRJFAPSA-N 1 2 409.574 3.853 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccc(C)cc4)co3)CC2)cc1 ZINC000056949881 568821926 /nfs/dbraw/zinc/82/19/26/568821926.db2.gz SOQYRHVWKBRYPP-UHFFFAOYSA-N 1 2 420.509 3.858 50 10 HHCALO O=C(c1ccco1)c1coc2ccc(O)c(C[NH+]3CCN(Cc4cccnc4)CC3)c12 ZINC000253409949 569051396 /nfs/dbraw/zinc/05/13/96/569051396.db2.gz MQWRKIPTKFNJPO-UHFFFAOYSA-N 1 2 417.465 3.675 50 10 HHCALO O=c1oc2c(ccc(O)c2C[NH+]2CCN(Cc3ccccc3)CC2)c2c1CCCC2 ZINC000019793187 569429997 /nfs/dbraw/zinc/42/99/97/569429997.db2.gz GTCGOGQHTBAVLC-UHFFFAOYSA-N 1 2 404.510 3.695 50 10 HHCALO O=c1oc2c(ccc(O)c2CN2CC[NH+](Cc3ccccc3)CC2)c2c1CCCC2 ZINC000019793187 569429998 /nfs/dbraw/zinc/42/99/98/569429998.db2.gz GTCGOGQHTBAVLC-UHFFFAOYSA-N 1 2 404.510 3.695 50 10 HHCALO O=C1/C(=C\c2ccc(Cl)c(Cl)c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000096930813 969056894 /nfs/dbraw/zinc/05/68/94/969056894.db2.gz JXQDHDYEUYCAKX-RVDMUPIBSA-N 1 2 417.383 3.917 50 10 HHCALO C[NH+]1CCN(c2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1 ZINC000005488259 132306366 /nfs/dbraw/zinc/30/63/66/132306366.db2.gz BSVHDIOFLKSOQV-UHFFFAOYSA-N 1 2 412.493 3.540 50 10 HHCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1c[nH]c2ccccc12 ZINC000019938226 558312791 /nfs/dbraw/zinc/31/27/91/558312791.db2.gz JSTVDADFELTQSW-STZFKDTASA-N 1 2 402.523 3.956 50 10 HHCALO Cc1cc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)c(C)n1-c1ccc(F)cc1 ZINC000021557857 558441438 /nfs/dbraw/zinc/44/14/38/558441438.db2.gz OZGQMWHDKCXVFT-UHFFFAOYSA-N 1 2 421.516 3.995 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccccc4)co3)CC2)cc1 ZINC000056949853 568822012 /nfs/dbraw/zinc/82/20/12/568822012.db2.gz GICNSQIGPBGYQM-UHFFFAOYSA-N 1 2 406.482 3.550 50 10 HHCALO Cc1cc(/C=C\C(=O)N2CC[NH+](Cc3ccncc3)CC2)c(C)n1-c1ccccc1 ZINC000096861272 969052663 /nfs/dbraw/zinc/05/26/63/969052663.db2.gz BQPMSRVRCWEQIF-HJWRWDBZSA-N 1 2 400.526 3.847 50 10 HHCALO CN1CCc2cc([C@H](CNC(=O)c3cccc4ccccc43)[NH+]3CCOCC3)ccc21 ZINC000022733485 557807383 /nfs/dbraw/zinc/80/73/83/557807383.db2.gz VDSIZJBAXACNAQ-VWLOTQADSA-N 1 2 415.537 3.635 50 10 HHCALO CN1CCc2cc([C@H](CNC(=O)c3ccc4ccccc4c3)[NH+]3CCOCC3)ccc21 ZINC000022733509 557807490 /nfs/dbraw/zinc/80/74/90/557807490.db2.gz LKQLXEOSYDAWDZ-VWLOTQADSA-N 1 2 415.537 3.635 50 10 HHCALO COc1ccc(OC)c(C(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCOCC4)c32)c1 ZINC000033336027 559063586 /nfs/dbraw/zinc/06/35/86/559063586.db2.gz SORSMHFXEQEHGF-UHFFFAOYSA-N 1 2 411.454 3.527 50 10 HHCALO CCc1ccc(N2C(=O)NC(=O)C(=CNc3ccc([NH+](CC)CC)cc3)C2=O)cc1 ZINC000100792939 559267420 /nfs/dbraw/zinc/26/74/20/559267420.db2.gz INPQROGWNRRFOO-HKWRFOASSA-N 1 2 406.486 3.674 50 10 HHCALO COC(=O)Cc1c(C)c2ccc(O)c(C[N@@H+]3CC[C@H](c4ccccc4)C3)c2oc1=O ZINC000085875419 569009560 /nfs/dbraw/zinc/00/95/60/569009560.db2.gz IUHARTVWJBCXCE-KRWDZBQOSA-N 1 2 407.466 3.512 50 10 biogenic HHCALO COC(=O)Cc1c(C)c2ccc(O)c(C[N@H+]3CC[C@H](c4ccccc4)C3)c2oc1=O ZINC000085875419 569009561 /nfs/dbraw/zinc/00/95/61/569009561.db2.gz IUHARTVWJBCXCE-KRWDZBQOSA-N 1 2 407.466 3.512 50 10 biogenic HHCALO CN(C)c1ccc([C@@H](CNC(=O)c2ccc3ccccc3c2)[NH+]2CCOCC2)cc1 ZINC000022664856 557713627 /nfs/dbraw/zinc/71/36/27/557713627.db2.gz LBNAZPFXBZWTJI-XMMPIXPASA-N 1 2 403.526 3.709 50 10 HHCALO CCOc1ccccc1CN1CC[N@H+](Cc2cc(Cl)ccc2O)C[C@H]1CCO ZINC000104458965 569008604 /nfs/dbraw/zinc/00/86/04/569008604.db2.gz PNBHBTKCNIMLQQ-HXUWFJFHSA-N 1 2 404.938 3.513 50 10 HHCALO CCOc1ccccc1CN1CC[N@@H+](Cc2cc(Cl)ccc2O)C[C@H]1CCO ZINC000104458965 569008605 /nfs/dbraw/zinc/00/86/05/569008605.db2.gz PNBHBTKCNIMLQQ-HXUWFJFHSA-N 1 2 404.938 3.513 50 10 HHCALO CCOc1ccccc1C[N@@H+]1CCN(Cc2cc(Cl)ccc2O)C[C@H]1CCO ZINC000104458965 569008606 /nfs/dbraw/zinc/00/86/06/569008606.db2.gz PNBHBTKCNIMLQQ-HXUWFJFHSA-N 1 2 404.938 3.513 50 10 HHCALO CCOc1ccccc1C[N@H+]1CCN(Cc2cc(Cl)ccc2O)C[C@H]1CCO ZINC000104458965 569008607 /nfs/dbraw/zinc/00/86/07/569008607.db2.gz PNBHBTKCNIMLQQ-HXUWFJFHSA-N 1 2 404.938 3.513 50 10 HHCALO COc1ccc(N2CC[NH+](CC(=O)N[C@H](C)c3ccc4ccccc4c3)CC2)cc1 ZINC000068678540 571134368 /nfs/dbraw/zinc/13/43/68/571134368.db2.gz YOCVQDXJNDKUNX-LJQANCHMSA-N 1 2 403.526 3.848 50 10 HHCALO CCOc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc([NH+](CC)CC)cc2)C1=O ZINC000004834450 132289969 /nfs/dbraw/zinc/28/99/69/132289969.db2.gz MYOZOPXTSIPVMP-SDXDJHTJSA-N 1 2 422.485 3.510 50 10 HHCALO C[C@H]1Cc2cc(/C=C3/SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)ccc2O1 ZINC000020517459 558383096 /nfs/dbraw/zinc/38/30/96/558383096.db2.gz PGECTNTVYQCOLK-HINJULBWSA-N 1 2 419.550 3.798 50 10 HHCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3cccc(Cl)c3)CC2)cc1 ZINC000020662080 558397864 /nfs/dbraw/zinc/39/78/64/558397864.db2.gz YZXXFZLPWVVQHF-UHFFFAOYSA-N 1 2 420.904 3.804 50 10 HHCALO CCCCN1C(=O)C(=CNc2cccc(C)[nH+]2)C(=O)N(CCc2ccccc2)C1=O ZINC000211034132 568756609 /nfs/dbraw/zinc/75/66/09/568756609.db2.gz DXGJCAQTAUWSGT-MNDPQUGUSA-N 1 2 406.486 3.519 50 10 HHCALO O=C1c2oc3c(ccc4c3CN(CCCn3cc[nH+]c3)CO4)c2C(=O)c2ccccc21 ZINC000004136100 568945368 /nfs/dbraw/zinc/94/53/68/568945368.db2.gz QKNGEYBBNOEDDV-UHFFFAOYSA-N 1 2 413.433 3.647 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc1 ZINC000002216859 960470338 /nfs/dbraw/zinc/47/03/38/960470338.db2.gz CLUITWRKEJTPHP-RGEXLXHISA-N 1 2 408.527 3.585 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000006418018 132310855 /nfs/dbraw/zinc/31/08/55/132310855.db2.gz LCUMLJSQONOUBY-QGOAFFKASA-N 1 2 412.877 3.765 50 10 HHCALO C[NH+]1CCN(c2cc(NC3CCCCC3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1 ZINC000006664937 132312838 /nfs/dbraw/zinc/31/28/38/132312838.db2.gz HDLAIQAZQPAWGM-UHFFFAOYSA-N 1 2 418.541 3.541 50 10 HHCALO CN1CCc2cc([C@H](CNC(=O)c3ccc(C(C)(C)C)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733520 557807406 /nfs/dbraw/zinc/80/74/06/557807406.db2.gz ORZIDZYRXWRFKS-DEOSSOPVSA-N 1 2 421.585 3.780 50 10 HHCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S2)CC1 ZINC000019842097 558294375 /nfs/dbraw/zinc/29/43/75/558294375.db2.gz YPNGNVMGGQDVEH-PGMHBOJBSA-N 1 2 407.539 3.873 50 10 HHCALO Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000002220980 132249827 /nfs/dbraw/zinc/24/98/27/132249827.db2.gz XWPVWCXKDRUYQY-DEDYPNTBSA-N 1 2 414.465 3.772 50 10 HHCALO CCc1ccc(N2C(=O)NC(=O)C(=CNc3ccc([NH+](CC)CC)cc3)C2=O)cc1 ZINC000009089735 536184261 /nfs/dbraw/zinc/18/42/61/536184261.db2.gz INPQROGWNRRFOO-HMMYKYKNSA-N 1 2 406.486 3.674 50 10 HHCALO COc1ccc(O)c(C2N(Cc3ccccc3O)CC[N@@H+]2Cc2ccccc2O)c1 ZINC000019328017 560885543 /nfs/dbraw/zinc/88/55/43/560885543.db2.gz UAFMKJPZASKDGY-UHFFFAOYSA-N 1 2 406.482 3.829 50 10 HHCALO COc1ccc(O)c(C2N(Cc3ccccc3O)CC[N@H+]2Cc2ccccc2O)c1 ZINC000019328017 560885545 /nfs/dbraw/zinc/88/55/45/560885545.db2.gz UAFMKJPZASKDGY-UHFFFAOYSA-N 1 2 406.482 3.829 50 10 HHCALO COc1ccc(N2CC[N@H+](CC(=O)c3c(C)[nH]c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000002236586 569321908 /nfs/dbraw/zinc/32/19/08/569321908.db2.gz VMGWIRHCVADYMU-INIZCTEOSA-N 1 2 407.514 3.887 50 10 HHCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c(C)[nH]c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000002236586 569321909 /nfs/dbraw/zinc/32/19/09/569321909.db2.gz VMGWIRHCVADYMU-INIZCTEOSA-N 1 2 407.514 3.887 50 10 HHCALO O=C1/C(=C\c2cccc(C(F)(F)F)c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000096930814 969056823 /nfs/dbraw/zinc/05/68/23/969056823.db2.gz DVSTYNRLVLETBT-NTCAYCPXSA-N 1 2 416.490 3.629 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3cc(Br)c(OC)cc3OC)CC2)cc1 ZINC000000755726 132232258 /nfs/dbraw/zinc/23/22/58/132232258.db2.gz ZNKHLOCFWZKPSU-UHFFFAOYSA-N 1 2 421.335 3.797 50 10 HHCALO C[N@@H+](Cc1ccc(N2CCOCC2)cc1)Cn1nc(-c2cccs2)[nH]c1=S ZINC000007317493 132323777 /nfs/dbraw/zinc/32/37/77/132323777.db2.gz XDAAVEKRGMCNOF-UHFFFAOYSA-N 1 2 401.561 3.595 50 10 HHCALO C[N@H+](Cc1ccc(N2CCOCC2)cc1)Cn1nc(-c2cccs2)[nH]c1=S ZINC000007317493 132323778 /nfs/dbraw/zinc/32/37/78/132323778.db2.gz XDAAVEKRGMCNOF-UHFFFAOYSA-N 1 2 401.561 3.595 50 10 HHCALO COc1ccc(CN2CC[N@H+](Cc3cc(Cl)ccc3O)C[C@@H]2CCO)c(C)c1C ZINC000020915910 558422707 /nfs/dbraw/zinc/42/27/07/558422707.db2.gz VIDLJIMXMQTBGE-NRFANRHFSA-N 1 2 418.965 3.740 50 10 HHCALO COc1ccc(CN2CC[N@@H+](Cc3cc(Cl)ccc3O)C[C@@H]2CCO)c(C)c1C ZINC000020915910 558422709 /nfs/dbraw/zinc/42/27/09/558422709.db2.gz VIDLJIMXMQTBGE-NRFANRHFSA-N 1 2 418.965 3.740 50 10 HHCALO COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4ccc(O)c(Cl)c4)C3)CC2)cc1 ZINC000023373668 558553731 /nfs/dbraw/zinc/55/37/31/558553731.db2.gz IZLKPTFHBUGRLJ-FQEVSTJZSA-N 1 2 415.965 3.841 50 10 HHCALO COc1ccc(N2CCN([C@H]3CCC[N@@H+](Cc4ccc(O)c(Cl)c4)C3)CC2)cc1 ZINC000023373668 558553733 /nfs/dbraw/zinc/55/37/33/558553733.db2.gz IZLKPTFHBUGRLJ-FQEVSTJZSA-N 1 2 415.965 3.841 50 10 HHCALO CCOc1ccccc1C[NH+]1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000019361428 558876332 /nfs/dbraw/zinc/87/63/32/558876332.db2.gz JUUJHFBEOZZKAQ-UHFFFAOYSA-N 1 2 405.336 3.871 50 10 HHCALO CCOc1ccccc1CN1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000019361428 558876334 /nfs/dbraw/zinc/87/63/34/558876334.db2.gz JUUJHFBEOZZKAQ-UHFFFAOYSA-N 1 2 405.336 3.871 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C3CCCCC3)c3ccco3)CC2)cc1 ZINC000056946080 568821776 /nfs/dbraw/zinc/82/17/76/568821776.db2.gz AOQALORSKZNQDP-QFIPXVFZSA-N 1 2 411.546 3.848 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1 ZINC000057548195 568852733 /nfs/dbraw/zinc/85/27/33/568852733.db2.gz WIOVUJGXHJIMSS-HXUWFJFHSA-N 1 2 422.573 3.835 50 10 HHCALO COc1ccc(-n2c(C)cc(C(=O)Cn3c(NCCO)[nH+]c4ccccc43)c2C)cc1 ZINC000004005192 568932964 /nfs/dbraw/zinc/93/29/64/568932964.db2.gz RDMBKZXCAGHFKP-UHFFFAOYSA-N 1 2 418.497 3.740 50 10 HHCALO CC(C)(C)OC(=O)CN(Cc1[nH+]ccn1CC(F)(F)F)c1ccc2c(c1)OCO2 ZINC000084199731 568944430 /nfs/dbraw/zinc/94/44/30/568944430.db2.gz HBZWIQLAJWWLMH-UHFFFAOYSA-N 1 2 413.396 3.522 50 10 HHCALO C[C@H]1Cc2cc(/C=C3\SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)ccc2O1 ZINC000016810431 569263412 /nfs/dbraw/zinc/26/34/12/569263412.db2.gz PGECTNTVYQCOLK-WPGBELRESA-N 1 2 419.550 3.798 50 10 HHCALO Cc1cc(=O)oc2c1ccc(O)c2C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000079483750 569431992 /nfs/dbraw/zinc/43/19/92/569431992.db2.gz NEKHRHPUDKTOMN-UHFFFAOYSA-N 1 2 419.403 3.543 50 10 HHCALO COc1ccc(N2CC[NH+](CC(=O)N(Cc3ccco3)Cc3ccccc3)CC2)cc1 ZINC000012589637 536692808 /nfs/dbraw/zinc/69/28/08/536692808.db2.gz SUQMBTUMBGWVSV-UHFFFAOYSA-N 1 2 419.525 3.639 50 10 HHCALO CN(C)c1ccc(CNC(=O)[C@@H]2CCCN(c3[nH]c4ccc(Cl)cc4[nH+]3)C2)cc1 ZINC000033071586 558866495 /nfs/dbraw/zinc/86/64/95/558866495.db2.gz LVMPHWWQHQERDS-MRXNPFEDSA-N 1 2 411.937 3.815 50 10 HHCALO Cc1cc(C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c(O)c(C(C)(C)C)c1 ZINC000049573952 568452233 /nfs/dbraw/zinc/45/22/33/568452233.db2.gz AXIZIDCDPGTIAI-UHFFFAOYSA-N 1 2 408.589 3.566 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C3CCCCC3)c3cccnc3)CC2)cc1 ZINC000056896132 568820944 /nfs/dbraw/zinc/82/09/44/568820944.db2.gz OHRLLFQLPPBPMG-XMMPIXPASA-N 1 2 422.573 3.650 50 10 HHCALO CC(C)OCCCNC(=O)[C@H]1Cc2ccccc2C[N@@H+]1Cc1cc(Cl)ccc1O ZINC000036217806 569113289 /nfs/dbraw/zinc/11/32/89/569113289.db2.gz JUQDPHFHOOVAFJ-OAQYLSRUSA-N 1 2 416.949 3.904 50 10 HHCALO CC(C)OCCCNC(=O)[C@H]1Cc2ccccc2C[N@H+]1Cc1cc(Cl)ccc1O ZINC000036217806 569113291 /nfs/dbraw/zinc/11/32/91/569113291.db2.gz JUQDPHFHOOVAFJ-OAQYLSRUSA-N 1 2 416.949 3.904 50 10 HHCALO COC(=O)CCc1c(C)c2ccc(O)c(C[NH2+]CCCc3ccccc3)c2oc1=O ZINC000006760216 569113429 /nfs/dbraw/zinc/11/34/29/569113429.db2.gz UZAPCYVBLUHHTG-UHFFFAOYSA-N 1 2 409.482 3.635 50 10 HHCALO Oc1ccc(Cl)cc1CN1CCC[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000023375069 558554634 /nfs/dbraw/zinc/55/46/34/558554634.db2.gz XQYGSPWTMYUSTE-NRFANRHFSA-N 1 2 403.929 3.971 50 10 HHCALO COc1ccc(CN2CC[N@H+](Cc3cc(Cl)ccc3O)C[C@H]2CCO)c(C)c1C ZINC000104397547 569008495 /nfs/dbraw/zinc/00/84/95/569008495.db2.gz VIDLJIMXMQTBGE-OAQYLSRUSA-N 1 2 418.965 3.740 50 10 HHCALO COc1ccc(CN2CC[N@@H+](Cc3cc(Cl)ccc3O)C[C@H]2CCO)c(C)c1C ZINC000104397547 569008496 /nfs/dbraw/zinc/00/84/96/569008496.db2.gz VIDLJIMXMQTBGE-OAQYLSRUSA-N 1 2 418.965 3.740 50 10 HHCALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2ccc(OC)cc2)CC1 ZINC000019794025 569430051 /nfs/dbraw/zinc/43/00/51/569430051.db2.gz YUPQAKKOGDYHHQ-UHFFFAOYSA-N 1 2 423.513 3.845 50 10 HHCALO COc1ccc(N2CC[NH+](CC(=O)N[C@@H](C)c3ccc4ccccc4c3)CC2)cc1 ZINC000068678538 571134322 /nfs/dbraw/zinc/13/43/22/571134322.db2.gz YOCVQDXJNDKUNX-IBGZPJMESA-N 1 2 403.526 3.848 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000005024988 132298699 /nfs/dbraw/zinc/29/86/99/132298699.db2.gz IMYLVOGPZOVIEX-XMHGGMMESA-N 1 2 408.527 3.585 50 10 HHCALO Oc1cc2c(cc1C[NH+]1CCN(c3ncc(C(F)(F)F)cc3Cl)CC1)OCO2 ZINC000027492356 558673453 /nfs/dbraw/zinc/67/34/53/558673453.db2.gz SAQBRMXZYFMDAL-UHFFFAOYSA-N 1 2 415.799 3.510 50 10 HHCALO CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(C)(C)C)cc2)[NH+]2CCOCC2)cc1 ZINC000020603989 568636109 /nfs/dbraw/zinc/63/61/09/568636109.db2.gz JZWRBRKOMUYMFX-QHCPKHFHSA-N 1 2 409.574 3.853 50 10 HHCALO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[n+](O)c2ccccc21 ZINC000096028152 568686958 /nfs/dbraw/zinc/68/69/58/568686958.db2.gz PNXZQXZPTYZCCM-UHFFFAOYSA-N 1 2 409.467 3.750 50 10 HHCALO CCOc1ccccc1/C=C1\SC(N2CC[NH+](Cc3ccccc3)CC2)=NC1=O ZINC000012654212 558444318 /nfs/dbraw/zinc/44/43/18/558444318.db2.gz IVBJRIUESKLPKG-PGMHBOJBSA-N 1 2 407.539 3.873 50 10 HHCALO CN1CCCc2cc([C@@H](CNC(=O)c3cccc(Cl)c3)[NH+]3CCOCC3)ccc21 ZINC000016838333 569264065 /nfs/dbraw/zinc/26/40/65/569264065.db2.gz QDZPGHKFOLRXBO-JOCHJYFZSA-N 1 2 413.949 3.526 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000002221379 960470389 /nfs/dbraw/zinc/47/03/89/960470389.db2.gz IMYLVOGPZOVIEX-RGEXLXHISA-N 1 2 408.527 3.585 50 10 HHCALO COc1cccc(-c2cc3ccc(O)c(C[NH+]4CCC5(CC4)OCCO5)c3oc2=O)c1 ZINC000072238397 558637707 /nfs/dbraw/zinc/63/77/07/558637707.db2.gz ZEZCPBHNIJFXRS-UHFFFAOYSA-N 1 2 423.465 3.513 50 10 HHCALO Cc1cc(C(C)(C)C)cc(C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)c1O ZINC000025765452 558649429 /nfs/dbraw/zinc/64/94/29/558649429.db2.gz UGZORDXEBRIXPQ-UHFFFAOYSA-N 1 2 408.589 3.566 50 10 HHCALO COc1cc(Br)cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)c1O ZINC000019634189 558947563 /nfs/dbraw/zinc/94/75/63/558947563.db2.gz OZDDJKCRYBIPCN-UHFFFAOYSA-N 1 2 408.292 3.739 50 10 HHCALO COc1cc(Br)cc(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)c1O ZINC000019634189 558947565 /nfs/dbraw/zinc/94/75/65/558947565.db2.gz OZDDJKCRYBIPCN-UHFFFAOYSA-N 1 2 408.292 3.739 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccs3)c3ccco3)CC2)cc1 ZINC000056946151 568821798 /nfs/dbraw/zinc/82/17/98/568821798.db2.gz FDHYBLPSSBIYKO-IBGZPJMESA-N 1 2 411.527 3.643 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccc(C)c3)c3ccco3)CC2)cc1 ZINC000056946269 568821813 /nfs/dbraw/zinc/82/18/13/568821813.db2.gz NDPAAYQENQGMBT-HSZRJFAPSA-N 1 2 419.525 3.890 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccs3)c3ccco3)CC2)cc1 ZINC000056946152 568821822 /nfs/dbraw/zinc/82/18/22/568821822.db2.gz FDHYBLPSSBIYKO-LJQANCHMSA-N 1 2 411.527 3.643 50 10 HHCALO COc1ccc(N2CC[NH+](CCNC(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000056997192 568822452 /nfs/dbraw/zinc/82/24/52/568822452.db2.gz LQRGRAFFZJVRQZ-UHFFFAOYSA-N 1 2 408.329 3.554 50 10 HHCALO COc1ccc([NH+]2CCC(NC(=O)C3(OCc4ccccc4)CCOCC3)CC2)cc1 ZINC000083947469 568927068 /nfs/dbraw/zinc/92/70/68/568927068.db2.gz ICRWTGSXCGTMBB-UHFFFAOYSA-N 1 2 424.541 3.546 50 10 HHCALO O=C(c1ccco1)c1coc2ccc(O)c(C[NH+]3CCN(CC(F)(F)F)CC3)c12 ZINC000252497278 569387702 /nfs/dbraw/zinc/38/77/02/569387702.db2.gz QCVQAPLOQHDKLS-UHFFFAOYSA-N 1 2 408.376 3.642 50 10 HHCALO CC[NH+]1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc32)CC1 ZINC000041515054 571265387 /nfs/dbraw/zinc/26/53/87/571265387.db2.gz KYRKOIZEMGLJEE-UHFFFAOYSA-N 1 2 421.522 3.913 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000004819632 132289352 /nfs/dbraw/zinc/28/93/52/132289352.db2.gz RNLPABKJBBAOIS-SSZFMOIBSA-N 1 2 412.877 3.765 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000012631850 132365459 /nfs/dbraw/zinc/36/54/59/132365459.db2.gz UMAYFXITSVITQA-OAHLLOKOSA-N 1 2 423.435 3.743 50 10 HHCALO Cc1cccc(N2CC[NH+](CN3C(=O)/C(=C\c4ccccc4)SC3=S)CC2)c1 ZINC000020065296 558330375 /nfs/dbraw/zinc/33/03/75/558330375.db2.gz YGRLWSPJCRHZNC-HMMYKYKNSA-N 1 2 409.580 3.976 50 10 HHCALO C[C@@H]1Cc2cc(/C=C3/SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)ccc2O1 ZINC000020517457 558383091 /nfs/dbraw/zinc/38/30/91/558383091.db2.gz PGECTNTVYQCOLK-HRKXOBMBSA-N 1 2 419.550 3.798 50 10 HHCALO CCOc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000015015198 558701560 /nfs/dbraw/zinc/70/15/60/558701560.db2.gz LMLCXGUMHVTMFU-PGMHBOJBSA-N 1 2 407.539 3.873 50 10 HHCALO CN(C)c1ccc(CNC(=O)C2CCN(c3[nH]c4ccc(Cl)cc4[nH+]3)CC2)cc1 ZINC000033071208 558866556 /nfs/dbraw/zinc/86/65/56/558866556.db2.gz AAAADVYFXUUVEO-UHFFFAOYSA-N 1 2 411.937 3.815 50 10 HHCALO CCOc1ccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)cc1 ZINC000019361426 558876353 /nfs/dbraw/zinc/87/63/53/558876353.db2.gz LLHNAELRCNNMMC-UHFFFAOYSA-N 1 2 405.336 3.871 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3nc4cc(Cl)c(Cl)cc4[nH]c3=O)CC2)cc1 ZINC000033140485 558892396 /nfs/dbraw/zinc/89/23/96/558892396.db2.gz PFBOHNQHSSJNQX-UHFFFAOYSA-N 1 2 419.312 3.973 50 10 HHCALO Cc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c12 ZINC000004815438 559078357 /nfs/dbraw/zinc/07/83/57/559078357.db2.gz BNEUZPNFBPTYGG-UHFFFAOYSA-N 1 2 408.439 3.996 50 10 HHCALO CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)[NH+]2CCOCC2)cc1 ZINC000020604007 568636057 /nfs/dbraw/zinc/63/60/57/568636057.db2.gz ZQPKIJPWQYYELB-HXUWFJFHSA-N 1 2 421.463 3.575 50 10 HHCALO COc1ccc2occ(C(=O)c3coc4ccc(O)c(C[NH+]5CCOCC5)c34)c2c1 ZINC000096593691 568763591 /nfs/dbraw/zinc/76/35/91/568763591.db2.gz KUHYIBPOSCZBNN-UHFFFAOYSA-N 1 2 407.422 3.956 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccc(C)cc3)c3ccco3)CC2)cc1 ZINC000056946272 568822025 /nfs/dbraw/zinc/82/20/25/568822025.db2.gz LZGPWCWRCDURLP-HSZRJFAPSA-N 1 2 419.525 3.890 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3ccc(Br)cc3)CC2)cc1 ZINC000057548039 568852804 /nfs/dbraw/zinc/85/28/04/568852804.db2.gz WFFWXEVNCVWGDA-HNNXBMFYSA-N 1 2 418.335 3.607 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000004820236 132289493 /nfs/dbraw/zinc/28/94/93/132289493.db2.gz MBKLLNOWILNQMY-QGOAFFKASA-N 1 2 412.877 3.765 50 10 HHCALO COc1ccc(N2CC[N@H+](CC(=O)c3c(C)[nH]c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000034828800 558784415 /nfs/dbraw/zinc/78/44/15/558784415.db2.gz VMGWIRHCVADYMU-MRXNPFEDSA-N 1 2 407.514 3.887 50 10 HHCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c(C)[nH]c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000034828800 558784419 /nfs/dbraw/zinc/78/44/19/558784419.db2.gz VMGWIRHCVADYMU-MRXNPFEDSA-N 1 2 407.514 3.887 50 10 HHCALO CCOC(=O)C1CC[NH+](Cc2cc(Br)cc(Br)c2O)CC1 ZINC000016662810 558798352 /nfs/dbraw/zinc/79/83/52/558798352.db2.gz XGCHAFPKDCHPPK-UHFFFAOYSA-N 1 2 421.129 3.692 50 10 HHCALO CN(C)c1ccc(CNC(=O)[C@H]2CCCN(c3[nH]c4ccc(Cl)cc4[nH+]3)C2)cc1 ZINC000033071588 558866594 /nfs/dbraw/zinc/86/65/94/558866594.db2.gz LVMPHWWQHQERDS-INIZCTEOSA-N 1 2 411.937 3.815 50 10 HHCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(Cl)cc3)[NH+]3CCOCC3)ccc21 ZINC000021886898 568758644 /nfs/dbraw/zinc/75/86/44/568758644.db2.gz RTUGIXBJSDPDLF-JOCHJYFZSA-N 1 2 413.949 3.526 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C3CCCCC3)c3cccnc3)CC2)cc1 ZINC000056896131 568820852 /nfs/dbraw/zinc/82/08/52/568820852.db2.gz OHRLLFQLPPBPMG-DEOSSOPVSA-N 1 2 422.573 3.650 50 10 HHCALO COc1ccc(N2CC[NH+](CC(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1 ZINC000057547945 568852856 /nfs/dbraw/zinc/85/28/56/568852856.db2.gz UJLMQDJEOKZGBW-SFHVURJKSA-N 1 2 411.571 3.735 50 10 HHCALO Cc1cc(/C=C/C(=O)N2CC[NH+](Cc3ccncc3)CC2)c(C)n1-c1ccccc1 ZINC000023846779 963895190 /nfs/dbraw/zinc/89/51/90/963895190.db2.gz BQPMSRVRCWEQIF-CMDGGOBGSA-N 1 2 400.526 3.847 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc1 ZINC000005979310 132308917 /nfs/dbraw/zinc/30/89/17/132308917.db2.gz CLUITWRKEJTPHP-XMHGGMMESA-N 1 2 408.527 3.585 50 10 HHCALO CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4cc[nH+]cc4)c3C)C2=O)cc1 ZINC000001162737 536184164 /nfs/dbraw/zinc/18/41/64/536184164.db2.gz GASXQRAZNXZTKO-KGENOOAVSA-N 1 2 414.465 3.718 50 10 HHCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(Cl)cc3)CC2)cc1 ZINC000002370606 536703115 /nfs/dbraw/zinc/70/31/15/536703115.db2.gz YSZFCJXSLCDSSO-UHFFFAOYSA-N 1 2 420.904 3.804 50 10 HHCALO CN1CCc2cc([C@@H](CNC(=O)c3cccc4ccccc43)[NH+]3CCOCC3)ccc21 ZINC000022733482 557807477 /nfs/dbraw/zinc/80/74/77/557807477.db2.gz VDSIZJBAXACNAQ-RUZDIDTESA-N 1 2 415.537 3.635 50 10 HHCALO O=S(=O)(c1cccs1)N1CC[NH+](Cc2cc(Cl)c3ccccc3c2O)CC1 ZINC000025665620 558646968 /nfs/dbraw/zinc/64/69/68/558646968.db2.gz LGBYGHDUFMSLBN-UHFFFAOYSA-N 1 2 422.959 3.767 50 10 HHCALO COc1cc(Br)cc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)c1O ZINC000019632916 558947318 /nfs/dbraw/zinc/94/73/18/558947318.db2.gz QBWDPQSAVBQBTI-VMPITWQZSA-N 1 2 417.347 3.994 50 10 HHCALO CCOc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000020057695 568586803 /nfs/dbraw/zinc/58/68/03/568586803.db2.gz LMLCXGUMHVTMFU-LTGZKZEYSA-N 1 2 407.539 3.873 50 10 HHCALO Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(C(C)C)c(C)cc3O)CC2)c1 ZINC000021540429 568713790 /nfs/dbraw/zinc/71/37/90/568713790.db2.gz USGDLWDKYRLHDR-UHFFFAOYSA-N 1 2 416.587 3.947 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3ccccc3)c3ccco3)CC2)cc1 ZINC000056946265 568821803 /nfs/dbraw/zinc/82/18/03/568821803.db2.gz OFEBWIIBUKGMOA-JOCHJYFZSA-N 1 2 405.498 3.582 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4cccc(C)c4)co3)CC2)cc1 ZINC000056949870 568821914 /nfs/dbraw/zinc/82/19/14/568821914.db2.gz WVRYSKSKZDUBEQ-UHFFFAOYSA-N 1 2 420.509 3.858 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4cccc(F)c4)co3)CC2)cc1 ZINC000056949953 568822203 /nfs/dbraw/zinc/82/22/03/568822203.db2.gz XSBAQOUQIKSGQZ-UHFFFAOYSA-N 1 2 424.472 3.689 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000057378543 568830270 /nfs/dbraw/zinc/83/02/70/568830270.db2.gz VBVZXZRNRLAZNW-OAHLLOKOSA-N 1 2 407.436 3.863 50 10 HHCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1 ZINC000057548374 568852790 /nfs/dbraw/zinc/85/27/90/568852790.db2.gz KDOLBTAMOQOYOB-UHFFFAOYSA-N 1 2 407.486 3.771 50 10 HHCALO O=C1/C(=C\c2cccc(Cl)c2Cl)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000096930812 969057017 /nfs/dbraw/zinc/05/70/17/969057017.db2.gz WYQITRFLESCBQL-SDNWHVSQSA-N 1 2 417.383 3.917 50 10 HHCALO CN(C)c1ccc([C@H](CNC(=O)c2ccc3ccccc3c2)[NH+]2CCOCC2)cc1 ZINC000022664861 557713802 /nfs/dbraw/zinc/71/38/02/557713802.db2.gz LBNAZPFXBZWTJI-DEOSSOPVSA-N 1 2 403.526 3.709 50 10 HHCALO COc1ccc(N2CCN(c3[nH+]cnc4c3cnn4-c3ccc(C)c(C)c3)CC2)cc1 ZINC000020662120 568639267 /nfs/dbraw/zinc/63/92/67/568639267.db2.gz OVGANNWDYXQNMQ-UHFFFAOYSA-N 1 2 414.513 3.768 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3ccccc3)c3ccco3)CC2)cc1 ZINC000056946264 568821758 /nfs/dbraw/zinc/82/17/58/568821758.db2.gz OFEBWIIBUKGMOA-QFIPXVFZSA-N 1 2 405.498 3.582 50 10 HHCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C3CCCCC3)c3ccco3)CC2)cc1 ZINC000056946083 568821772 /nfs/dbraw/zinc/82/17/72/568821772.db2.gz AOQALORSKZNQDP-JOCHJYFZSA-N 1 2 411.546 3.848 50 10 HHCALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)NCc2ccccc2)CC1 ZINC000019794031 569430123 /nfs/dbraw/zinc/43/01/23/569430123.db2.gz IOYKQKUGARGIAL-UHFFFAOYSA-N 1 2 407.514 3.514 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3C)C2=O)cc1 ZINC000002214224 960470491 /nfs/dbraw/zinc/47/04/91/960470491.db2.gz JPOFMLYYAYBIJD-JXAWBTAJSA-N 1 2 408.527 3.585 50 10 HHCALO O=C1/C(=C/c2ccc(Cl)c(Cl)c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014190511 962441893 /nfs/dbraw/zinc/44/18/93/962441893.db2.gz JXQDHDYEUYCAKX-PTNGSMBKSA-N 1 2 417.383 3.917 50 10 HHCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3C)C2=O)cc1 ZINC000005024724 132298686 /nfs/dbraw/zinc/29/86/86/132298686.db2.gz JPOFMLYYAYBIJD-NBVRZTHBSA-N 1 2 408.527 3.585 50 10 HHCALO CN(C)c1ccc([C@H](CNC(=O)c2ccccc2C(F)(F)F)[NH+]2CCOCC2)cc1 ZINC000020603824 522247490 /nfs/dbraw/zinc/24/74/90/522247490.db2.gz KXCFPDNQIMXTAT-FQEVSTJZSA-N 1 2 421.463 3.575 50 10 HHCALO CN(C)c1ccc(C[N@H+](C)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1 ZINC000023652598 558565274 /nfs/dbraw/zinc/56/52/74/558565274.db2.gz OXTLOFWOHMSTOJ-UHFFFAOYSA-N 1 2 400.567 3.669 50 10 HHCALO CN(C)c1ccc(C[N@@H+](C)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1 ZINC000023652598 558565277 /nfs/dbraw/zinc/56/52/77/558565277.db2.gz OXTLOFWOHMSTOJ-UHFFFAOYSA-N 1 2 400.567 3.669 50 10 HHCALO CCOc1ccc(N2C(=O)NC(=O)C(=CNc3ccc([NH+](CC)CC)cc3)C2=O)cc1 ZINC000013718518 558580641 /nfs/dbraw/zinc/58/06/41/558580641.db2.gz YRBNOMARKSIGQD-HKWRFOASSA-N 1 2 422.485 3.510 50 10 HHCALO C[N@H+](Cc1nnc(SCCCO)n1-c1cccc(Cl)c1)Cc1ccccc1O ZINC000064103273 558962277 /nfs/dbraw/zinc/96/22/77/558962277.db2.gz UOYBJGSQIJBJFE-UHFFFAOYSA-N 1 2 418.950 3.733 50 10 HHCALO C[N@@H+](Cc1nnc(SCCCO)n1-c1cccc(Cl)c1)Cc1ccccc1O ZINC000064103273 558962279 /nfs/dbraw/zinc/96/22/79/558962279.db2.gz UOYBJGSQIJBJFE-UHFFFAOYSA-N 1 2 418.950 3.733 50 10 HHCALO CN(C)c1ccc([C@H](CNC(=O)c2ccc(C(F)(F)F)cc2)[NH+]2CCOCC2)cc1 ZINC000020604009 568636147 /nfs/dbraw/zinc/63/61/47/568636147.db2.gz ZQPKIJPWQYYELB-FQEVSTJZSA-N 1 2 421.463 3.575 50 10 HHCALO CC[NH+]1CCN(Cc2c(O)ccc3c(C)c(-c4ccc(OC)cc4)c(=O)oc32)CC1 ZINC000020605115 568636274 /nfs/dbraw/zinc/63/62/74/568636274.db2.gz SDDZKBFECNYQTH-UHFFFAOYSA-N 1 2 408.498 3.620 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)c3cccc(C)c3)c3ccco3)CC2)cc1 ZINC000056946266 568821815 /nfs/dbraw/zinc/82/18/15/568821815.db2.gz NDPAAYQENQGMBT-QHCPKHFHSA-N 1 2 419.525 3.890 50 10 HHCALO CC(C)OCCCNC(=O)[C@@H]1Cc2ccccc2C[N@@H+]1Cc1cc(Cl)ccc1O ZINC000036217804 569113296 /nfs/dbraw/zinc/11/32/96/569113296.db2.gz JUQDPHFHOOVAFJ-NRFANRHFSA-N 1 2 416.949 3.904 50 10 HHCALO CC(C)OCCCNC(=O)[C@@H]1Cc2ccccc2C[N@H+]1Cc1cc(Cl)ccc1O ZINC000036217804 569113298 /nfs/dbraw/zinc/11/32/98/569113298.db2.gz JUQDPHFHOOVAFJ-NRFANRHFSA-N 1 2 416.949 3.904 50 10 HHCALO C[C@@H]1Cc2cc(/C=C3\SC(N4CC[NH+](Cc5ccccc5)CC4)=NC3=O)ccc2O1 ZINC000016810429 569263407 /nfs/dbraw/zinc/26/34/07/569263407.db2.gz PGECTNTVYQCOLK-JVDNRXPZSA-N 1 2 419.550 3.798 50 10 HHCALO O=C1/C(=C/c2cccc(Cl)c2Cl)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000014197679 962442509 /nfs/dbraw/zinc/44/25/09/962442509.db2.gz WYQITRFLESCBQL-KAMYIIQDSA-N 1 2 417.383 3.917 50 10 HHCALO O=C1/C(=C\c2ccc(C(F)(F)F)cc2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000096930811 969056928 /nfs/dbraw/zinc/05/69/28/969056928.db2.gz GGADGVRTWGJSIF-NTCAYCPXSA-N 1 2 416.490 3.629 50 10 HHCALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000040416101 524431175 /nfs/dbraw/zinc/43/11/75/524431175.db2.gz XZCPXKNCLOGBHL-INIZCTEOSA-N 1 2 421.463 3.541 50 10 HHCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3cn(Cc4ccccc4)c4ccccc34)S2)CC1 ZINC000019913478 558306917 /nfs/dbraw/zinc/30/69/17/558306917.db2.gz ZWXRUPWUOLVOLL-JCMHNJIXSA-N 1 2 416.550 3.907 50 10 HHCALO Cc1ccc(/C=C2/SC(=S)N(C[NH+]3CCN(c4cccc(C)c4)CC3)C2=O)o1 ZINC000020101717 558332008 /nfs/dbraw/zinc/33/20/08/558332008.db2.gz TUGXCLNXYWIKJF-CPNJWEJPSA-N 1 2 413.568 3.877 50 10 HHCALO Cn1c(-c2ccccc2)cnc1SCC(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000030909197 558744414 /nfs/dbraw/zinc/74/44/14/558744414.db2.gz BOGNWDITCNOXPR-UHFFFAOYSA-N 1 2 412.584 3.585 50 10 HHCALO COc1ccc2c3c(n(CCCn4cc[nH+]c4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604403918 568492279 /nfs/dbraw/zinc/49/22/79/568492279.db2.gz DLEOVMXSNPANMD-UHFFFAOYSA-N 1 2 415.449 3.517 50 10 HHCALO COc1ccc(N2CC[NH+](Cc3cc(=O)c(OCc4ccccc4C)co3)CC2)cc1 ZINC000056949861 568821910 /nfs/dbraw/zinc/82/19/10/568821910.db2.gz ICFFVKNBKNNGMW-UHFFFAOYSA-N 1 2 420.509 3.858 50 10 HHCALO Cc1ccc(C)n1-c1ccc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000012597564 568869117 /nfs/dbraw/zinc/86/91/17/568869117.db2.gz CSYSCJFLIYRGQD-UHFFFAOYSA-N 1 2 403.526 3.856 50 10 HHCALO O=C1/C(=C/c2cccc(Cl)c2Cl)SC(=S)N1CC[NH+]1CCOCC1 ZINC000012901123 569404771 /nfs/dbraw/zinc/40/47/71/569404771.db2.gz DWVFUIFAAMOOQO-RAXLEYEMSA-N 1 2 403.356 3.527 50 10 HHCALO CCOc1ccccc1/C=C1/SC(N2CC[NH+](Cc3ccccc3)CC2)=NC1=O ZINC000020267326 558352831 /nfs/dbraw/zinc/35/28/31/558352831.db2.gz IVBJRIUESKLPKG-LTGZKZEYSA-N 1 2 407.539 3.873 50 10 HHCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)N5CCCC5)cc43)CC2)cc1 ZINC000035512252 558793121 /nfs/dbraw/zinc/79/31/21/558793121.db2.gz AIUXLQAGJFYSTE-UHFFFAOYSA-N 1 2 416.525 3.806 50 10 HHCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[NH+]3CCCC3)c(=O)oc21 ZINC000002123631 569285700 /nfs/dbraw/zinc/28/57/00/569285700.db2.gz RMUKOFQAMUGMQE-UHFFFAOYSA-N 1 2 419.433 3.876 50 10 biogenic HHCALO