smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1cc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)cn1 ZINC000015007846 558699291 /nfs/dbraw/zinc/69/92/91/558699291.db2.gz CMGXMTRDFYUTGJ-HSZRJFAPSA-N 1 1 420.513 3.277 10 0 HGAEMO CCn1cc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3OC)C2)cn1 ZINC000015007846 558699292 /nfs/dbraw/zinc/69/92/92/558699292.db2.gz CMGXMTRDFYUTGJ-HSZRJFAPSA-N 1 1 420.513 3.277 10 0 HGAEMO CCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COc1ccccc1 ZINC000036159876 569102781 /nfs/dbraw/zinc/10/27/81/569102781.db2.gz PJOMPABTLDTSBL-HNNXBMFYSA-N 1 1 413.543 3.125 10 0 HGAEMO CCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COc1ccccc1 ZINC000036159876 569102782 /nfs/dbraw/zinc/10/27/82/569102782.db2.gz PJOMPABTLDTSBL-HNNXBMFYSA-N 1 1 413.543 3.125 10 0 HGAEMO O=C(c1c(F)cccc1Cl)N1CCN(c2nc(C[NH+]3CCCC3)cs2)CC1 ZINC000065200024 569193718 /nfs/dbraw/zinc/19/37/18/569193718.db2.gz PWIKBDNYVOSJPN-UHFFFAOYSA-N 1 1 408.930 3.494 10 0 HGAEMO COc1cc(NC(C)=O)ccc1OCCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000004213714 132273119 /nfs/dbraw/zinc/27/31/19/132273119.db2.gz PHOCQBYGUQPMIB-UHFFFAOYSA-N 1 1 401.482 3.384 10 0 in-man HGAEMO Cc1cc(C)c(-c2cc(C(=O)N3CCCC[C@H]3C(=O)N3CC[NH+](C)CC3)no2)c(C)c1 ZINC000096210823 559101468 /nfs/dbraw/zinc/10/14/68/559101468.db2.gz OFRYKFNFZKGLRB-FQEVSTJZSA-N 1 1 424.545 3.036 10 0 HGAEMO CC(C)C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)N1Cc2ccccc2C1=O ZINC000020531369 568626993 /nfs/dbraw/zinc/62/69/93/568626993.db2.gz KIYIIQVZZLOBRB-QHCPKHFHSA-N 1 1 405.542 3.402 10 0 HGAEMO CCn1c2ccc(F)cc2c(N2CCCC2=O)c1C(=O)NC[C@H]1CCC[N@H+]1CC ZINC000015681856 568968272 /nfs/dbraw/zinc/96/82/72/568968272.db2.gz VMIOMQNEUJMOSN-MRXNPFEDSA-N 1 1 400.498 3.141 10 0 HGAEMO CC(C)N(Cc1c(-c2ccc(F)cc2)noc1N1CC[NH+](C)CC1)C(=O)C1CC1 ZINC000036312128 569132595 /nfs/dbraw/zinc/13/25/95/569132595.db2.gz YGWCAZSVYLCUBL-UHFFFAOYSA-N 1 1 400.498 3.380 10 0 HGAEMO CC(C)(C)c1ccc(C[N@H+]2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)s1 ZINC000328607924 569419326 /nfs/dbraw/zinc/41/93/26/569419326.db2.gz XLHUPOAISREDLD-QGZVFWFLSA-N 1 1 416.591 3.276 10 0 HGAEMO C[N@@H+]1CC[C@H](c2c(O)cc(O)c3c2O[C@@H](c2ccccc2Cl)CC3=O)[C@H](O)C1 ZINC000006480848 560205683 /nfs/dbraw/zinc/20/56/83/560205683.db2.gz IFUXOVRDQZEGPB-JBBXEZCESA-N 1 1 403.862 3.238 10 0 in-vitro HGAEMO C[N@H+]1CC[C@H](c2c(O)cc(O)c3c2O[C@@H](c2ccccc2Cl)CC3=O)[C@H](O)C1 ZINC000006480848 560205684 /nfs/dbraw/zinc/20/56/84/560205684.db2.gz IFUXOVRDQZEGPB-JBBXEZCESA-N 1 1 403.862 3.238 10 0 in-vitro HGAEMO COc1ccccc1N1CC[NH+]([C@H]2CCCN(Cc3cc(CC(C)C)[nH]n3)C2)CC1 ZINC000020363394 568601110 /nfs/dbraw/zinc/60/11/10/568601110.db2.gz CFIWRKHRFHKQCF-QFIPXVFZSA-N 1 1 411.594 3.403 10 0 HGAEMO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2ccc(F)cc2F)C[C@@H]2CCCO2)cc1 ZINC000036099779 569091392 /nfs/dbraw/zinc/09/13/92/569091392.db2.gz MDHMISLMJFEZBS-RXVVDRJESA-N 1 1 407.457 3.394 10 0 HGAEMO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccc(F)cc2F)C[C@@H]2CCCO2)cc1 ZINC000036099779 569091393 /nfs/dbraw/zinc/09/13/93/569091393.db2.gz MDHMISLMJFEZBS-RXVVDRJESA-N 1 1 407.457 3.394 10 0 HGAEMO O=C(c1c[nH]nc1[C@@H]1CCC[N@H+](Cc2cc3cc(F)ccc3o2)C1)N1CCOCC1 ZINC000328604690 569294114 /nfs/dbraw/zinc/29/41/14/569294114.db2.gz KXAPFIVTIZFQCJ-OAHLLOKOSA-N 1 1 412.465 3.147 10 0 HGAEMO Cn1cc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c2ccccc21 ZINC000015675008 291242374 /nfs/dbraw/zinc/24/23/74/291242374.db2.gz AFPOYSMVALTUBV-APWZRJJASA-N 1 1 418.453 3.265 10 0 biogenic HGAEMO Cn1cc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c2ccccc21 ZINC000015675008 291242376 /nfs/dbraw/zinc/24/23/76/291242376.db2.gz AFPOYSMVALTUBV-APWZRJJASA-N 1 1 418.453 3.265 10 0 biogenic HGAEMO COc1ccc(C[N@H+]2CCC[C@@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c(C)c1C ZINC000020542000 524027957 /nfs/dbraw/zinc/02/79/57/524027957.db2.gz KAFRYKKTZHHXQF-HXUWFJFHSA-N 1 1 411.550 3.413 10 0 HGAEMO Cc1cc(C)c(-c2cc(C(=O)N3CCCC[C@@H]3C(=O)N3CC[NH+](C)CC3)no2)c(C)c1 ZINC000096210822 559101525 /nfs/dbraw/zinc/10/15/25/559101525.db2.gz OFRYKFNFZKGLRB-HXUWFJFHSA-N 1 1 424.545 3.036 10 0 HGAEMO C[N@@H+](C1CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021888129 568758775 /nfs/dbraw/zinc/75/87/75/568758775.db2.gz KEZNHLITGPBFQA-UHFFFAOYSA-N 1 1 419.591 3.379 10 0 HGAEMO COCCC[N@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccccc1C ZINC000036095928 569090000 /nfs/dbraw/zinc/09/00/00/569090000.db2.gz GRPPLFFOXGENKZ-HXUWFJFHSA-N 1 1 403.519 3.291 10 0 HGAEMO Cc1ccc(C)c(C[N@@H+](CCN2CCOCC2)C[C@H](O)COc2ccccc2C)c1 ZINC000036103815 569092398 /nfs/dbraw/zinc/09/23/98/569092398.db2.gz PWULIEWOMVRGHI-DEOSSOPVSA-N 1 1 412.574 3.186 10 0 HGAEMO CC(C)OC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCCCC1 ZINC000036159072 569102575 /nfs/dbraw/zinc/10/25/75/569102575.db2.gz ZSBJTJCUDROSPI-MRXNPFEDSA-N 1 1 419.591 3.394 10 0 HGAEMO CCCOc1ccc(C[N@H+]2CCC[C@@H](n3ncc(N4CCC4)cc3=O)C2)cc1OC ZINC000328603287 569416918 /nfs/dbraw/zinc/41/69/18/569416918.db2.gz FJPBNEMHAIOHFV-LJQANCHMSA-N 1 1 412.534 3.088 10 0 HGAEMO COc1ccc(CN2C[C@H]3C[N@H+](Cc4ccc5ccccc5n4)CCN3C2=O)cc1 ZINC000096297114 291240207 /nfs/dbraw/zinc/24/02/07/291240207.db2.gz KATGITFNAQKIAJ-OAQYLSRUSA-N 1 1 402.498 3.365 10 0 HGAEMO COc1ccc(CN2C[C@H]3C[N@@H+](Cc4ccc5ccccc5n4)CCN3C2=O)cc1 ZINC000096297114 291240208 /nfs/dbraw/zinc/24/02/08/291240208.db2.gz KATGITFNAQKIAJ-OAQYLSRUSA-N 1 1 402.498 3.365 10 0 HGAEMO Cc1cccc(-n2nc(C(=O)N3CCC[N@H+](C)CC3)nc2CCc2ccccc2)c1 ZINC000034911790 557476329 /nfs/dbraw/zinc/47/63/29/557476329.db2.gz WMIBOHUZUBHGHG-UHFFFAOYSA-N 1 1 403.530 3.139 10 0 HGAEMO O=C(N[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)c1cccc(N2CCCC2=O)c1 ZINC000012197734 558350232 /nfs/dbraw/zinc/35/02/32/558350232.db2.gz AUJMYIALFBUAQU-OAQYLSRUSA-N 1 1 403.526 3.175 10 0 HGAEMO COC(=O)[C@@H]1C[C@@H]2CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2[NH2+]1 ZINC000725245419 559074792 /nfs/dbraw/zinc/07/47/92/559074792.db2.gz GITRRRZTBJJIRS-SVWBVHECSA-N 1 1 406.482 3.207 10 0 HGAEMO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+](Cc2cccc3c2OCO3)CC1 ZINC000583615963 560776410 /nfs/dbraw/zinc/77/64/10/560776410.db2.gz XSWQUQQELHVKBW-QGZVFWFLSA-N 1 1 401.463 3.178 10 0 HGAEMO COC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1 ZINC000036157060 569101713 /nfs/dbraw/zinc/10/17/13/569101713.db2.gz BNIXCWXNPOPEDD-HNNXBMFYSA-N 1 1 405.564 3.005 10 0 HGAEMO CCCC[N@@H+](C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000169774711 569172112 /nfs/dbraw/zinc/17/21/12/569172112.db2.gz ZWIKNYLSGHOILV-PKTZIBPZSA-N 1 1 405.542 3.372 10 0 HGAEMO CC(C)N(C)c1cnn([C@@H]2CCC[N@@H+](Cc3ccc(-n4cccn4)cc3)C2)c(=O)c1 ZINC000328605657 569418135 /nfs/dbraw/zinc/41/81/35/569418135.db2.gz ONUIADFOROLHDL-OAQYLSRUSA-N 1 1 406.534 3.111 10 0 HGAEMO CCCC[N@@H+](C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000004597960 558833995 /nfs/dbraw/zinc/83/39/95/558833995.db2.gz ZWIKNYLSGHOILV-DHIUTWEWSA-N 1 1 405.542 3.372 10 0 HGAEMO Cc1cccc(NC(=O)Cn2c(C)nc3c(c2=O)CC[N@H+](Cc2ccccc2)C3)c1 ZINC000035456214 569037930 /nfs/dbraw/zinc/03/79/30/569037930.db2.gz SJJIVISIQVMXLS-UHFFFAOYSA-N 1 1 402.498 3.057 10 0 HGAEMO Cc1cccc(NC(=O)Cn2c(C)nc3c(c2=O)CC[N@@H+](Cc2ccccc2)C3)c1 ZINC000035456214 569037931 /nfs/dbraw/zinc/03/79/31/569037931.db2.gz SJJIVISIQVMXLS-UHFFFAOYSA-N 1 1 402.498 3.057 10 0 HGAEMO CC(C)[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COC(C)(C)C ZINC000036156697 569101546 /nfs/dbraw/zinc/10/15/46/569101546.db2.gz HLQYVUVZMSPWRB-AWEZNQCLSA-N 1 1 407.580 3.250 10 0 HGAEMO CC(C)[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@H](O)COC(C)(C)C ZINC000036156697 569101548 /nfs/dbraw/zinc/10/15/48/569101548.db2.gz HLQYVUVZMSPWRB-AWEZNQCLSA-N 1 1 407.580 3.250 10 0 HGAEMO CCC(=O)N1c2ccc(S(=O)(=O)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)cc2C[C@@H]1C ZINC000006730323 569102887 /nfs/dbraw/zinc/10/28/87/569102887.db2.gz RGDVRTYGKWNFCT-KSZLIROESA-N 1 1 421.607 3.021 10 0 HGAEMO CC(C)(C)c1ccc(C[N@H+]2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)s1 ZINC000328607923 569419261 /nfs/dbraw/zinc/41/92/61/569419261.db2.gz XLHUPOAISREDLD-KRWDZBQOSA-N 1 1 416.591 3.276 10 0 HGAEMO COc1ccc(Nc2cc(C(=O)NCCC[NH+]3CCOCC3)c3ccccc3n2)cc1 ZINC000021367358 571315001 /nfs/dbraw/zinc/31/50/01/571315001.db2.gz UVEPNHHDZMIZGW-UHFFFAOYSA-N 1 1 420.513 3.439 10 0 HGAEMO O=C(N[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)c1cccc(N2CCCC2=O)c1 ZINC000012197739 558350305 /nfs/dbraw/zinc/35/03/05/558350305.db2.gz AUJMYIALFBUAQU-NRFANRHFSA-N 1 1 403.526 3.175 10 0 HGAEMO CCOc1ccc(-c2nc(C[N@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)c(C)o2)cc1 ZINC000015074368 558715144 /nfs/dbraw/zinc/71/51/44/558715144.db2.gz WZRGCATZFPSUCL-IBGZPJMESA-N 1 1 413.518 3.120 10 0 HGAEMO Cc1cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(C)CC2)c(=O)n1Cc1ccccc1 ZINC000023086374 558999907 /nfs/dbraw/zinc/99/99/07/558999907.db2.gz NJQRVPDEZPBYDZ-XMMPIXPASA-N 1 1 403.526 3.247 10 0 HGAEMO Cc1cc(O)c([C@H](c2ccccc2)[NH+]2CCN(C)CC2)c(=O)n1Cc1ccccc1 ZINC000023086371 558999969 /nfs/dbraw/zinc/99/99/69/558999969.db2.gz NJQRVPDEZPBYDZ-DEOSSOPVSA-N 1 1 403.526 3.247 10 0 HGAEMO CCOC(=O)CNC(=S)N1CC[N@@H+](Cc2ccc(C)cc2)C2(CCCCC2)C1 ZINC000020665376 568639479 /nfs/dbraw/zinc/63/94/79/568639479.db2.gz UJEOYVBHYDNMRY-UHFFFAOYSA-N 1 1 403.592 3.253 10 0 HGAEMO COc1ccc(OC[C@H](O)C[N@H+](Cc2cccc(OC)c2)C[C@@H]2CCCO2)cc1 ZINC000036100284 569091317 /nfs/dbraw/zinc/09/13/17/569091317.db2.gz HWRHVVKGPJBHOZ-XXBNENTESA-N 1 1 401.503 3.125 10 0 HGAEMO COc1ccc(OC[C@H](O)C[N@@H+](Cc2ccc(F)cc2F)C[C@@H]2CCCO2)cc1 ZINC000036099776 569091323 /nfs/dbraw/zinc/09/13/23/569091323.db2.gz MDHMISLMJFEZBS-NQIIRXRSSA-N 1 1 407.457 3.394 10 0 HGAEMO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccc(F)cc2F)C[C@@H]2CCCO2)cc1 ZINC000036099776 569091325 /nfs/dbraw/zinc/09/13/25/569091325.db2.gz MDHMISLMJFEZBS-NQIIRXRSSA-N 1 1 407.457 3.394 10 0 HGAEMO CC[N@@H+](Cc1ccncc1)[C@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 ZINC000011664926 558268403 /nfs/dbraw/zinc/26/84/03/558268403.db2.gz YVOQEIXVSBJTHA-QFIPXVFZSA-N 1 1 406.530 3.335 10 0 HGAEMO Cc1c(C[N@H+]2CCC[C@@H]2c2nc(-c3ccncc3)no2)c2ccccc2n1CC(N)=O ZINC000055107943 558872855 /nfs/dbraw/zinc/87/28/55/558872855.db2.gz JCJDMOHVNSEKOD-HXUWFJFHSA-N 1 1 416.485 3.217 10 0 HGAEMO COCCNC(=O)c1nn(CCC(C)C)c2c1C[N@H+](Cc1c(F)cccc1F)CC2 ZINC000014530773 559167456 /nfs/dbraw/zinc/16/74/56/559167456.db2.gz YUEYMMJFQRTWPP-UHFFFAOYSA-N 1 1 420.504 3.142 10 0 HGAEMO COCCNC(=O)c1nn(CCC(C)C)c2c1C[N@@H+](Cc1c(F)cccc1F)CC2 ZINC000014530773 559167457 /nfs/dbraw/zinc/16/74/57/559167457.db2.gz YUEYMMJFQRTWPP-UHFFFAOYSA-N 1 1 420.504 3.142 10 0 HGAEMO CC(C)C[N@H+]1CC[C@@H](N2CCOCC2)[C@@H](CCC(=O)NCCC2=CCCCC2)C1 ZINC000299757902 568872991 /nfs/dbraw/zinc/87/29/91/568872991.db2.gz LDMHVIYSCYYHAW-XZOQPEGZSA-N 1 1 405.627 3.452 10 0 HGAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)C)[N@H+](Cc3ccc(O)c(OC)c3)C2)cc1 ZINC000299770913 568874161 /nfs/dbraw/zinc/87/41/61/568874161.db2.gz NYCFROGNIIXYOO-MOPGFXCFSA-N 1 1 416.543 3.233 10 0 HGAEMO COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)C)[N@@H+](Cc3ccc(O)c(OC)c3)C2)cc1 ZINC000299770913 568874163 /nfs/dbraw/zinc/87/41/63/568874163.db2.gz NYCFROGNIIXYOO-MOPGFXCFSA-N 1 1 416.543 3.233 10 0 HGAEMO CCC[C@H](O)C[N@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036161416 569102717 /nfs/dbraw/zinc/10/27/17/569102717.db2.gz VEKXNGUVSWSKGB-CABCVRRESA-N 1 1 407.580 3.109 10 0 HGAEMO CCC[C@H](O)C[N@@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036161416 569102718 /nfs/dbraw/zinc/10/27/18/569102718.db2.gz VEKXNGUVSWSKGB-CABCVRRESA-N 1 1 407.580 3.109 10 0 HGAEMO CCCC[N@@H+](C)CCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000169774713 569172150 /nfs/dbraw/zinc/17/21/50/569172150.db2.gz ZWIKNYLSGHOILV-GOTSBHOMSA-N 1 1 405.542 3.372 10 0 HGAEMO COc1ccc(-c2ncc(C(=O)N3CC[NH+](C(C)C)CC3)c(-c3ccncc3)n2)cc1 ZINC000065153964 569187768 /nfs/dbraw/zinc/18/77/68/569187768.db2.gz SRERWIXPUAYJLT-UHFFFAOYSA-N 1 1 417.513 3.380 10 0 HGAEMO O=C(COc1ccccc1)Nc1ccc(N2CCC[N@@H+](Cc3ccncc3)CC2)nc1 ZINC000034681976 571313634 /nfs/dbraw/zinc/31/36/34/571313634.db2.gz LXBIAHOPYLMOAR-UHFFFAOYSA-N 1 1 417.513 3.206 10 0 HGAEMO CC(=O)N1CCC([N@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccc2)c2ccccc2O3)CC1 ZINC000096111786 291231766 /nfs/dbraw/zinc/23/17/66/291231766.db2.gz WENUQGKIXCUIHB-GMAHTHKFSA-N 1 1 419.525 3.066 10 0 biogenic HGAEMO CCN1CCN(c2c(C(=O)c3ccccc3)c[nH+]c3cc4c(cc32)OCCO4)CC1 ZINC000006820089 132318033 /nfs/dbraw/zinc/31/80/33/132318033.db2.gz RJVWMRUHWPYIKJ-UHFFFAOYSA-N 1 1 403.482 3.379 10 0 HGAEMO O=C(NCc1ccccc1)c1csc(CN2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000034685161 557388281 /nfs/dbraw/zinc/38/82/81/557388281.db2.gz RKFCRZADZDLBLU-UHFFFAOYSA-N 1 1 406.555 3.391 10 0 HGAEMO CCN(CC[NH+](C)C)C(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2 ZINC000021166898 568674801 /nfs/dbraw/zinc/67/48/01/568674801.db2.gz NOLOPNHOMPZDSL-UHFFFAOYSA-N 1 1 412.964 3.380 10 0 HGAEMO CCN1CC[NH+](CCCNC(=O)c2cc3occc3c(Nc3ccccc3)n2)CC1 ZINC000085651212 569005890 /nfs/dbraw/zinc/00/58/90/569005890.db2.gz KBARYWVXRUQVCQ-UHFFFAOYSA-N 1 1 407.518 3.329 10 0 HGAEMO CCCOc1ccc(C[N@H+]2CCC[C@H](n3ncc(N4CCC4)cc3=O)C2)cc1OC ZINC000328603286 569416923 /nfs/dbraw/zinc/41/69/23/569416923.db2.gz FJPBNEMHAIOHFV-IBGZPJMESA-N 1 1 412.534 3.088 10 0 HGAEMO O=C(c1c[nH]nc1[C@H]1CCC[N@H+](Cc2cc3cc(F)ccc3o2)C1)N1CCOCC1 ZINC000328604688 569417699 /nfs/dbraw/zinc/41/76/99/569417699.db2.gz KXAPFIVTIZFQCJ-HNNXBMFYSA-N 1 1 412.465 3.147 10 0 HGAEMO CC(C)N(C)c1cnn([C@H]2CCC[N@@H+](Cc3ccc(-n4cccn4)cc3)C2)c(=O)c1 ZINC000328605656 569418115 /nfs/dbraw/zinc/41/81/15/569418115.db2.gz ONUIADFOROLHDL-NRFANRHFSA-N 1 1 406.534 3.111 10 0 HGAEMO Cc1nc2ccccc2nc1C[N@@H+]1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000019790729 569429796 /nfs/dbraw/zinc/42/97/96/569429796.db2.gz DJVAZMGIFWWAGT-SFHVURJKSA-N 1 1 412.484 3.285 10 0 HGAEMO Cc1nc2ccccc2nc1C[N@H+]1CCN(Cc2ccc(F)c(F)c2)[C@@H](CCO)C1 ZINC000019790729 569429797 /nfs/dbraw/zinc/42/97/97/569429797.db2.gz DJVAZMGIFWWAGT-SFHVURJKSA-N 1 1 412.484 3.285 10 0 HGAEMO COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CC[N@H+](CCC(C)C)CC2 ZINC000011872282 558290425 /nfs/dbraw/zinc/29/04/25/558290425.db2.gz LUGDVPMXZKEDID-QGZVFWFLSA-N 1 1 415.534 3.187 10 0 HGAEMO COc1ccccc1N1CC[NH+]([C@@H]2CCCN(Cc3cc(CC(C)C)[nH]n3)C2)CC1 ZINC000020363392 568601045 /nfs/dbraw/zinc/60/10/45/568601045.db2.gz CFIWRKHRFHKQCF-JOCHJYFZSA-N 1 1 411.594 3.403 10 0 HGAEMO Cc1sc2cc(C(=O)N3CCN(c4ccccc4)CC3)[nH]c2c1C[NH+]1CCOCC1 ZINC000096363768 568739435 /nfs/dbraw/zinc/73/94/35/568739435.db2.gz XMPUFKPLMCCZTJ-UHFFFAOYSA-N 1 1 424.570 3.332 10 0 HGAEMO CC[C@@H](C[N@@H+](C)Cc1ccccc1)NC(=O)c1ccc(-n2nnc3cccnc32)cc1 ZINC000064896434 569363735 /nfs/dbraw/zinc/36/37/35/569363735.db2.gz BWYYRWSIFBXVQG-FQEVSTJZSA-N 1 1 414.513 3.456 10 0 HGAEMO CC(=O)Oc1ccc(C[N@H+]2C[C@H]3CCC[C@@]3(c3nc(-c4cnccn4)no3)C2)cc1 ZINC000328605079 569417875 /nfs/dbraw/zinc/41/78/75/569417875.db2.gz MGXRFVUFCRICOR-VGOFRKELSA-N 1 1 405.458 3.006 10 0 HGAEMO CCCc1nc2c(cnn2-c2ccccc2)c(N2CC[NH+](Cc3ccccn3)CC2)n1 ZINC000035925660 571313749 /nfs/dbraw/zinc/31/37/49/571313749.db2.gz RGBOCRLKWNDEKT-UHFFFAOYSA-N 1 1 413.529 3.485 10 0 HGAEMO CC(C)[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COC(C)(C)C ZINC000036156699 569101525 /nfs/dbraw/zinc/10/15/25/569101525.db2.gz HLQYVUVZMSPWRB-CQSZACIVSA-N 1 1 407.580 3.250 10 0 HGAEMO CC(C)[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C[C@@H](O)COC(C)(C)C ZINC000036156699 569101526 /nfs/dbraw/zinc/10/15/26/569101526.db2.gz HLQYVUVZMSPWRB-CQSZACIVSA-N 1 1 407.580 3.250 10 0 HGAEMO O[C@@H](C[N@H+]1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1)c1c(F)cccc1F ZINC000328604633 569417597 /nfs/dbraw/zinc/41/75/97/569417597.db2.gz KMBVYRSSOAGOJA-FXCLAUTBSA-N 1 1 412.440 3.497 10 0 HGAEMO COC(=O)[C@@H]1C[C@@H]2CC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@H]2[NH2+]1 ZINC000725245410 559074642 /nfs/dbraw/zinc/07/46/42/559074642.db2.gz GITRRRZTBJJIRS-AMAIZTLDSA-N 1 1 406.482 3.207 10 0 HGAEMO CC(C)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COC(C)(C)C ZINC000036158809 569102335 /nfs/dbraw/zinc/10/23/35/569102335.db2.gz LGGTVMKOQMOIGS-CQSZACIVSA-N 1 1 407.580 3.107 10 0 HGAEMO CC(C)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COC(C)(C)C ZINC000036158809 569102336 /nfs/dbraw/zinc/10/23/36/569102336.db2.gz LGGTVMKOQMOIGS-CQSZACIVSA-N 1 1 407.580 3.107 10 0 HGAEMO Cc1nn(-c2ccccc2)c(C)c1C[N@H+]1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328608460 569419411 /nfs/dbraw/zinc/41/94/11/569419411.db2.gz ZCPYZUMIIMPAMQ-NRFANRHFSA-N 1 1 418.545 3.093 10 0 HGAEMO CN(C(=O)c1csc(NC(=O)c2ccccc2C(F)(F)F)n1)[C@H]1CC[N@@H+](C)C1 ZINC000040355950 523962984 /nfs/dbraw/zinc/96/29/84/523962984.db2.gz MYBVKJZTHUZWCO-NSHDSACASA-N 1 1 412.437 3.190 10 0 HGAEMO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+](Cc2cccc3c2OCCO3)CC1 ZINC000583615931 560776402 /nfs/dbraw/zinc/77/64/02/560776402.db2.gz RGAWREJUFMHXNT-GOSISDBHSA-N 1 1 415.490 3.220 10 0 HGAEMO NC(=O)c1c[nH]nc1[C@@H]1CCC[N@@H+](CCOC(c2ccccc2)c2ccccc2)C1 ZINC000583623082 560776574 /nfs/dbraw/zinc/77/65/74/560776574.db2.gz PNHIMHOMUCLANF-HXUWFJFHSA-N 1 1 404.514 3.494 10 0 HGAEMO CC1CC[NH+](Cc2csc(N3CCN(C(=O)Cc4ccsc4)CC3)n2)CC1 ZINC000065200630 569193825 /nfs/dbraw/zinc/19/38/25/569193825.db2.gz GMMOGNKJUCNMQN-UHFFFAOYSA-N 1 1 404.605 3.328 10 0 HGAEMO C[N@@H+]1CC[C@H](c2c(O)cc(O)c3c2O[C@H](c2ccccc2Cl)CC3=O)[C@@H](O)C1 ZINC000014953539 560227852 /nfs/dbraw/zinc/22/78/52/560227852.db2.gz IFUXOVRDQZEGPB-IGNZVWTISA-N 1 1 403.862 3.238 10 0 in-vitro HGAEMO C[N@H+]1CC[C@H](c2c(O)cc(O)c3c2O[C@H](c2ccccc2Cl)CC3=O)[C@@H](O)C1 ZINC000014953539 560227854 /nfs/dbraw/zinc/22/78/54/560227854.db2.gz IFUXOVRDQZEGPB-IGNZVWTISA-N 1 1 403.862 3.238 10 0 in-vitro HGAEMO COc1cccc(C(=O)N2CCN(c3nc(C[NH+]4CCCCC4)cs3)CC2)c1 ZINC000065200104 569193666 /nfs/dbraw/zinc/19/36/66/569193666.db2.gz JLFAHXPDMJIGLV-UHFFFAOYSA-N 1 1 400.548 3.100 10 0 HGAEMO CN(C)C(=O)c1nn(CCC(F)(F)F)c2c1C[N@H+](Cc1ccc3c(c1)CCO3)CC2 ZINC000020537587 524032589 /nfs/dbraw/zinc/03/25/89/524032589.db2.gz NMQUZLCWVISGHH-UHFFFAOYSA-N 1 1 422.451 3.031 10 0 HGAEMO CN(C)C(=O)c1nn(CCC(F)(F)F)c2c1C[N@@H+](Cc1ccc3c(c1)CCO3)CC2 ZINC000020537587 524032592 /nfs/dbraw/zinc/03/25/92/524032592.db2.gz NMQUZLCWVISGHH-UHFFFAOYSA-N 1 1 422.451 3.031 10 0 HGAEMO NC(=O)c1c[nH]nc1[C@H]1CCC[N@@H+](CCOC(c2ccccc2)c2ccccc2)C1 ZINC000583623074 560776546 /nfs/dbraw/zinc/77/65/46/560776546.db2.gz PNHIMHOMUCLANF-FQEVSTJZSA-N 1 1 404.514 3.494 10 0 HGAEMO O=C(CCc1ccccc1)N1CC[NH+]([C@H](C(=O)N2CCCCC2)C2CCCC2)CC1 ZINC000036250047 569119224 /nfs/dbraw/zinc/11/92/24/569119224.db2.gz SBXYQQIALJDULP-DEOSSOPVSA-N 1 1 411.590 3.335 10 0 HGAEMO O=C1CC[C@@H]2C[N@@H+](Cc3cc4c(cc3Cl)OCO4)CC[C@@H]2N1Cc1cccnc1 ZINC000011996180 558306669 /nfs/dbraw/zinc/30/66/69/558306669.db2.gz LAXZPYGKRNFOEJ-APWZRJJASA-N 1 1 413.905 3.477 10 0 HGAEMO Cn1c2ccccc2c2c1c(=O)n(C1CCCCC1)cc2C(=O)N1CC[NH+](C)CC1 ZINC000020182310 568593331 /nfs/dbraw/zinc/59/33/31/568593331.db2.gz UPDSVVKPSJYNKI-UHFFFAOYSA-N 1 1 406.530 3.386 10 0 HGAEMO CCn1c2ccc(F)cc2c(N2CCCC2=O)c1C(=O)NC[C@@H]1CCC[N@H+]1CC ZINC000015681857 568968284 /nfs/dbraw/zinc/96/82/84/568968284.db2.gz VMIOMQNEUJMOSN-INIZCTEOSA-N 1 1 400.498 3.141 10 0 HGAEMO Cc1ccc(C)c(C[N@@H+](CCN2CCOCC2)C[C@@H](O)COc2ccccc2C)c1 ZINC000036103817 569092382 /nfs/dbraw/zinc/09/23/82/569092382.db2.gz PWULIEWOMVRGHI-XMMPIXPASA-N 1 1 412.574 3.186 10 0 HGAEMO COc1ccccc1[C@@H]1C[N@H+](CCNC(=O)C=Cc2c[nH]cn2)Cc2ccccc2O1 ZINC000011782671 558275079 /nfs/dbraw/zinc/27/50/79/558275079.db2.gz HCFNDZZLLOWFID-YSESTWPTSA-N 1 1 418.497 3.184 10 0 HGAEMO COc1ccccc1[C@@H]1C[N@@H+](CCNC(=O)C=Cc2c[nH]cn2)Cc2ccccc2O1 ZINC000011782671 558275083 /nfs/dbraw/zinc/27/50/83/558275083.db2.gz HCFNDZZLLOWFID-YSESTWPTSA-N 1 1 418.497 3.184 10 0 HGAEMO COc1ccc(CN(C)CCOc2ccccc2)c(OC[C@@H](O)C[NH+]2CCCC2)c1 ZINC000012437717 568722942 /nfs/dbraw/zinc/72/29/42/568722942.db2.gz GOHXCHRTRQYWFS-NRFANRHFSA-N 1 1 414.546 3.042 10 0 HGAEMO CC(C)OC[C@@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCCCC1 ZINC000036159075 569102559 /nfs/dbraw/zinc/10/25/59/569102559.db2.gz ZSBJTJCUDROSPI-INIZCTEOSA-N 1 1 419.591 3.394 10 0 HGAEMO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@@H+](Cc2cccc3ccccc32)C1 ZINC000328603547 569417077 /nfs/dbraw/zinc/41/70/77/569417077.db2.gz GLCFFZGWHDCSIA-NRFANRHFSA-N 1 1 418.541 3.195 10 0 HGAEMO COc1ccc(OC[C@H](O)C[N@H+](Cc2cccc(OC)c2)C[C@H]2CCCO2)cc1 ZINC000245343199 571226031 /nfs/dbraw/zinc/22/60/31/571226031.db2.gz HWRHVVKGPJBHOZ-AUSIDOKSSA-N 1 1 401.503 3.125 10 0 HGAEMO CCCC[N@@H+](C)CCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000002456087 569409973 /nfs/dbraw/zinc/40/99/73/569409973.db2.gz ZWIKNYLSGHOILV-XZOQPEGZSA-N 1 1 405.542 3.372 10 0 HGAEMO O=C(c1coc(CN2CC[NH+](Cc3ccccc3)CC2)n1)N1CCc2ccccc2C1 ZINC000019535764 569422668 /nfs/dbraw/zinc/42/26/68/569422668.db2.gz YMQSVXFWYOUTHE-UHFFFAOYSA-N 1 1 416.525 3.191 10 0 HGAEMO COc1ccc(C[N@H+]2CCC[C@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c(C)c1C ZINC000020542004 524030059 /nfs/dbraw/zinc/03/00/59/524030059.db2.gz KAFRYKKTZHHXQF-FQEVSTJZSA-N 1 1 411.550 3.413 10 0 HGAEMO COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CC[N@H+](CCC(C)C)CC2 ZINC000011872281 558290458 /nfs/dbraw/zinc/29/04/58/558290458.db2.gz LUGDVPMXZKEDID-KRWDZBQOSA-N 1 1 415.534 3.187 10 0 HGAEMO Cc1nn(-c2ccccc2)c(C)c1C[N@H+]1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328608462 569419391 /nfs/dbraw/zinc/41/93/91/569419391.db2.gz ZCPYZUMIIMPAMQ-OAQYLSRUSA-N 1 1 418.545 3.093 10 0 HGAEMO COCCN1c2ccccc2O[C@H]2C[C@@H](C1=O)[N@H+](Cc1ccnc3ccccc13)C2 ZINC000225480844 291236587 /nfs/dbraw/zinc/23/65/87/291236587.db2.gz RIWNHRNFBURXBN-AVRDEDQJSA-N 1 1 403.482 3.250 10 0 biogenic HGAEMO COCCN1c2ccccc2O[C@H]2C[C@@H](C1=O)[N@@H+](Cc1ccnc3ccccc13)C2 ZINC000225480844 291236588 /nfs/dbraw/zinc/23/65/88/291236588.db2.gz RIWNHRNFBURXBN-AVRDEDQJSA-N 1 1 403.482 3.250 10 0 biogenic HGAEMO COc1ccccc1[C@H]1C[N@H+](CCNC(=O)C=Cc2c[nH]cn2)Cc2ccccc2O1 ZINC000011782672 558275137 /nfs/dbraw/zinc/27/51/37/558275137.db2.gz HCFNDZZLLOWFID-BREAQWACSA-N 1 1 418.497 3.184 10 0 HGAEMO COc1ccccc1[C@H]1C[N@@H+](CCNC(=O)C=Cc2c[nH]cn2)Cc2ccccc2O1 ZINC000011782672 558275140 /nfs/dbraw/zinc/27/51/40/558275140.db2.gz HCFNDZZLLOWFID-BREAQWACSA-N 1 1 418.497 3.184 10 0 HGAEMO Cn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c1CC[N@@H+](Cc1ccccc1)C2 ZINC000065210857 558655392 /nfs/dbraw/zinc/65/53/92/558655392.db2.gz OYYMEFQRJKIJJY-UHFFFAOYSA-N 1 1 403.482 3.242 10 0 HGAEMO Cn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c1CC[N@H+](Cc1ccccc1)C2 ZINC000065210857 558655394 /nfs/dbraw/zinc/65/53/94/558655394.db2.gz OYYMEFQRJKIJJY-UHFFFAOYSA-N 1 1 403.482 3.242 10 0 HGAEMO CCn1cc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@H](c3ccccc3OC)C2)cn1 ZINC000015007844 558699225 /nfs/dbraw/zinc/69/92/25/558699225.db2.gz CMGXMTRDFYUTGJ-QHCPKHFHSA-N 1 1 420.513 3.277 10 0 HGAEMO CCn1cc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3OC)C2)cn1 ZINC000015007844 558699228 /nfs/dbraw/zinc/69/92/28/558699228.db2.gz CMGXMTRDFYUTGJ-QHCPKHFHSA-N 1 1 420.513 3.277 10 0 HGAEMO COC(=O)[C@@H]1C[C@@H]2CC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2[NH2+]1 ZINC000725245418 559074872 /nfs/dbraw/zinc/07/48/72/559074872.db2.gz GITRRRZTBJJIRS-LBPSXOOBSA-N 1 1 406.482 3.207 10 0 HGAEMO CC1CC[NH+](Cc2csc(N3CCN(C(=O)Cc4cccc(F)c4)CC3)n2)CC1 ZINC000065200231 569193716 /nfs/dbraw/zinc/19/37/16/569193716.db2.gz IUBQWZWVGWSHFW-UHFFFAOYSA-N 1 1 416.566 3.405 10 0 HGAEMO COc1ccc(OC[C@H](O)C[N@@H+](Cc2ccc(F)cc2F)C[C@H]2CCCO2)cc1 ZINC000245280016 571222775 /nfs/dbraw/zinc/22/27/75/571222775.db2.gz MDHMISLMJFEZBS-WIYYLYMNSA-N 1 1 407.457 3.394 10 0 HGAEMO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccc(F)cc2F)C[C@H]2CCCO2)cc1 ZINC000245280016 571222777 /nfs/dbraw/zinc/22/27/77/571222777.db2.gz MDHMISLMJFEZBS-WIYYLYMNSA-N 1 1 407.457 3.394 10 0 HGAEMO Cc1cc(N2CC[NH+](C)CC2)nc(SCc2cccc(C(=O)N3CCCC3)c2)n1 ZINC000006802245 132317442 /nfs/dbraw/zinc/31/74/42/132317442.db2.gz JIVCXDPXPCXYPG-UHFFFAOYSA-N 1 1 411.575 3.065 10 0 HGAEMO Cn1cc(C[N@@H+](C)Cc2ccc(OC3CCN(C(=O)c4ccoc4)CC3)cc2)cn1 ZINC000011908848 558296029 /nfs/dbraw/zinc/29/60/29/558296029.db2.gz HTKCCDOPXIFWAB-UHFFFAOYSA-N 1 1 408.502 3.329 10 0 HGAEMO COC(=O)[C@@H]1C[C@@H]2CC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2[NH2+]1 ZINC000725245414 559074711 /nfs/dbraw/zinc/07/47/11/559074711.db2.gz GITRRRZTBJJIRS-ITGOXPRASA-N 1 1 406.482 3.207 10 0 HGAEMO CC(C)c1ccc(C[N@H+]2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1 ZINC000583621930 560777387 /nfs/dbraw/zinc/77/73/87/560777387.db2.gz VFCOMTSSVOSJTB-OAQYLSRUSA-N 1 1 410.562 3.165 10 0 HGAEMO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC[NH+](CC(C)C)C[C@@H]1CCC(=O)[O-])CC2 ZINC000299801591 568876780 /nfs/dbraw/zinc/87/67/80/568876780.db2.gz ZDSICMSEMCOQLG-AZUAARDMSA-N 1 1 404.551 3.273 10 0 HGAEMO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC[NH+](CC(C)C)C[C@@H]1CCC(=O)[O-])CC2 ZINC000299801591 568876781 /nfs/dbraw/zinc/87/67/81/568876781.db2.gz ZDSICMSEMCOQLG-AZUAARDMSA-N 1 1 404.551 3.273 10 0 HGAEMO COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@H+](CC(C)C)C[C@@H]1CCC(=O)[O-])CC2 ZINC000299801591 568876783 /nfs/dbraw/zinc/87/67/83/568876783.db2.gz ZDSICMSEMCOQLG-AZUAARDMSA-N 1 1 404.551 3.273 10 0 HGAEMO COc1cc2c(cc1OC)C[NH+]([C@@H]1CC[N@@H+](CC(C)C)C[C@@H]1CCC(=O)[O-])CC2 ZINC000299801591 568876784 /nfs/dbraw/zinc/87/67/84/568876784.db2.gz ZDSICMSEMCOQLG-AZUAARDMSA-N 1 1 404.551 3.273 10 0 HGAEMO COCCC[N@H+](Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccccc1C ZINC000036095930 569090106 /nfs/dbraw/zinc/09/01/06/569090106.db2.gz GRPPLFFOXGENKZ-FQEVSTJZSA-N 1 1 403.519 3.291 10 0 HGAEMO COC[C@H](O)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1 ZINC000036157057 569101705 /nfs/dbraw/zinc/10/17/05/569101705.db2.gz BNIXCWXNPOPEDD-OAHLLOKOSA-N 1 1 405.564 3.005 10 0 HGAEMO COc1ccc(C(=O)N2CCN(c3nc(C[NH+]4CCCCC4)cs3)CC2)cc1 ZINC000065200209 569193693 /nfs/dbraw/zinc/19/36/93/569193693.db2.gz UZKXVACXGRAFFR-UHFFFAOYSA-N 1 1 400.548 3.100 10 0 HGAEMO CCC(=O)N1c2ccc(S(=O)(=O)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)cc2C[C@H]1C ZINC000009676656 571279044 /nfs/dbraw/zinc/27/90/44/571279044.db2.gz RGDVRTYGKWNFCT-FGTMMUONSA-N 1 1 421.607 3.021 10 0 HGAEMO CCC(CC)C[N@H+]1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 ZINC000011840449 132351331 /nfs/dbraw/zinc/35/13/31/132351331.db2.gz KXDHOIXRXCBJKE-UHFFFAOYSA-N 1 1 409.578 3.429 10 0 HGAEMO COCc1ccc(C[N@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538211 522972289 /nfs/dbraw/zinc/97/22/89/522972289.db2.gz VNSUITFGNNSJNZ-IBGZPJMESA-N 1 1 400.519 3.466 10 0 HGAEMO COCc1ccc(CN2CCC[C@H]([N@@H+]3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538211 522972297 /nfs/dbraw/zinc/97/22/97/522972297.db2.gz VNSUITFGNNSJNZ-IBGZPJMESA-N 1 1 400.519 3.466 10 0 HGAEMO COCc1ccc(CN2CCC[C@H]([N@H+]3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538211 522972304 /nfs/dbraw/zinc/97/23/04/522972304.db2.gz VNSUITFGNNSJNZ-IBGZPJMESA-N 1 1 400.519 3.466 10 0 HGAEMO Cc1oc(-c2ccccc2C)nc1CN1CCC[C@@H](C(=O)NCC[NH+]2CCCC2)C1 ZINC000005055847 559237666 /nfs/dbraw/zinc/23/76/66/559237666.db2.gz SVZLCCIFTAEOCZ-HXUWFJFHSA-N 1 1 410.562 3.382 10 0 HGAEMO Cc1ccc(C[N@@H+](CCN2CCOCC2)C[C@@H](O)COc2ccccc2C)c(C)c1 ZINC000036098875 569091054 /nfs/dbraw/zinc/09/10/54/569091054.db2.gz WTFTWRJUFYVIMY-XMMPIXPASA-N 1 1 412.574 3.186 10 0 HGAEMO Nc1c(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c(O)cn1CC[NH+]1CCCC1 ZINC000035932241 571317020 /nfs/dbraw/zinc/31/70/20/571317020.db2.gz QGRHCCSTFAUKSS-UHFFFAOYSA-N 1 1 422.476 3.437 10 0 HGAEMO CC[N@@H+](Cc1ccncc1)[C@@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 ZINC000011664925 558268388 /nfs/dbraw/zinc/26/83/88/558268388.db2.gz YVOQEIXVSBJTHA-JOCHJYFZSA-N 1 1 406.530 3.335 10 0 HGAEMO CC(C)c1ccc(C[N@H+]2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1 ZINC000583621929 560777393 /nfs/dbraw/zinc/77/73/93/560777393.db2.gz VFCOMTSSVOSJTB-NRFANRHFSA-N 1 1 410.562 3.165 10 0 HGAEMO COc1ccc(CN(C)CCOc2ccccc2)c(OC[C@H](O)C[NH+]2CCCC2)c1 ZINC000012437718 568722924 /nfs/dbraw/zinc/72/29/24/568722924.db2.gz GOHXCHRTRQYWFS-OAQYLSRUSA-N 1 1 414.546 3.042 10 0 HGAEMO O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@H+]1Cc1cccc(O)c1)N1CCOCC1 ZINC000299771780 568782416 /nfs/dbraw/zinc/78/24/16/568782416.db2.gz XPVKRCMVTCLBGW-RTWAWAEBSA-N 1 1 416.518 3.125 10 0 HGAEMO O=C([C@@H]1C[C@@H](Sc2ccc(F)cc2)C[N@@H+]1Cc1cccc(O)c1)N1CCOCC1 ZINC000299771780 568782418 /nfs/dbraw/zinc/78/24/18/568782418.db2.gz XPVKRCMVTCLBGW-RTWAWAEBSA-N 1 1 416.518 3.125 10 0 HGAEMO COc1ccc(OC[C@@H](O)C[N@H+](Cc2cccc(OC)c2)C[C@@H]2CCCO2)cc1 ZINC000036100285 569091400 /nfs/dbraw/zinc/09/14/00/569091400.db2.gz HWRHVVKGPJBHOZ-CVDCTZTESA-N 1 1 401.503 3.125 10 0 HGAEMO COCc1ccc(C[N@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538209 522971445 /nfs/dbraw/zinc/97/14/45/522971445.db2.gz VNSUITFGNNSJNZ-LJQANCHMSA-N 1 1 400.519 3.466 10 0 HGAEMO COCc1ccc(CN2CCC[C@@H]([N@@H+]3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538209 522971453 /nfs/dbraw/zinc/97/14/53/522971453.db2.gz VNSUITFGNNSJNZ-LJQANCHMSA-N 1 1 400.519 3.466 10 0 HGAEMO COCc1ccc(CN2CCC[C@@H]([N@H+]3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538209 522971459 /nfs/dbraw/zinc/97/14/59/522971459.db2.gz VNSUITFGNNSJNZ-LJQANCHMSA-N 1 1 400.519 3.466 10 0 HGAEMO COc1cc(CN2C(=O)CC[C@@H]3C[N@H+](CC=C(C)C)CC[C@@H]32)cc(OC)c1OC ZINC000012125773 558331260 /nfs/dbraw/zinc/33/12/60/558331260.db2.gz VKRMJEZRVOSFTH-MOPGFXCFSA-N 1 1 402.535 3.492 10 0 HGAEMO CCOc1ccc(-c2nc(C[N@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)c(C)o2)cc1 ZINC000015074367 558715175 /nfs/dbraw/zinc/71/51/75/558715175.db2.gz WZRGCATZFPSUCL-LJQANCHMSA-N 1 1 413.518 3.120 10 0 HGAEMO CCC[C@@H](O)C[N@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104988405 560859080 /nfs/dbraw/zinc/85/90/80/560859080.db2.gz VEKXNGUVSWSKGB-LSDHHAIUSA-N 1 1 407.580 3.109 10 0 HGAEMO CCC[C@@H](O)C[N@@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104988405 560859082 /nfs/dbraw/zinc/85/90/82/560859082.db2.gz VEKXNGUVSWSKGB-LSDHHAIUSA-N 1 1 407.580 3.109 10 0 HGAEMO Cc1cc(C)nc(CNCc2cccc(OC[C@H](O)C[N@H+](C)C3CCCCC3)c2)n1 ZINC000012303673 568464829 /nfs/dbraw/zinc/46/48/29/568464829.db2.gz GPEMIEKBOPEVCP-JOCHJYFZSA-N 1 1 412.578 3.387 10 0 HGAEMO CC(C)C[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COC(C)(C)C ZINC000036158806 569102342 /nfs/dbraw/zinc/10/23/42/569102342.db2.gz LGGTVMKOQMOIGS-AWEZNQCLSA-N 1 1 407.580 3.107 10 0 HGAEMO CC(C)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COC(C)(C)C ZINC000036158806 569102343 /nfs/dbraw/zinc/10/23/43/569102343.db2.gz LGGTVMKOQMOIGS-AWEZNQCLSA-N 1 1 407.580 3.107 10 0 HGAEMO COc1ccccc1C(=O)N1CCN(c2nc(C[NH+]3CCCCC3)cs2)CC1 ZINC000065200122 569193708 /nfs/dbraw/zinc/19/37/08/569193708.db2.gz KNECMDNAMMAZLB-UHFFFAOYSA-N 1 1 400.548 3.100 10 0 HGAEMO O[C@H](C[N@H+]1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1)c1c(F)cccc1F ZINC000328604634 569417744 /nfs/dbraw/zinc/41/77/44/569417744.db2.gz KMBVYRSSOAGOJA-YBOAYWMSSA-N 1 1 412.440 3.497 10 0 HGAEMO C=C1C(NCCC[N@@H+]2C[C@H](C)C[C@H](C)C2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000009286536 571245072 /nfs/dbraw/zinc/24/50/72/571245072.db2.gz LJFOSVWIILVOFO-IYBDPMFKSA-N 1 1 405.564 3.126 10 0 HGAEMO Cc1c(C[N@H+]2CCC[C@H]2c2nc(-c3ccncc3)no2)c2ccccc2n1CC(N)=O ZINC000055107945 558872841 /nfs/dbraw/zinc/87/28/41/558872841.db2.gz JCJDMOHVNSEKOD-FQEVSTJZSA-N 1 1 416.485 3.217 10 0 HGAEMO COC1(c2nc(C3CCOCC3)no2)CC[NH+](Cc2cnc3cc(C)ccn23)CC1 ZINC000583615861 560776251 /nfs/dbraw/zinc/77/62/51/560776251.db2.gz FAIDNMWRKSEPKH-UHFFFAOYSA-N 1 1 411.506 3.057 10 0 HGAEMO CCC[C@H](O)C[N@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104988404 560859019 /nfs/dbraw/zinc/85/90/19/560859019.db2.gz VEKXNGUVSWSKGB-GJZGRUSLSA-N 1 1 407.580 3.109 10 0 HGAEMO CCC[C@H](O)C[N@@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000104988404 560859021 /nfs/dbraw/zinc/85/90/21/560859021.db2.gz VEKXNGUVSWSKGB-GJZGRUSLSA-N 1 1 407.580 3.109 10 0 HGAEMO CC[NH+]1CCN(CCCCNC(=O)c2cc3c(s2)c2ccccc2oc3=O)CC1 ZINC000020104804 568588204 /nfs/dbraw/zinc/58/82/04/568588204.db2.gz BQFUXMYENMPOIW-UHFFFAOYSA-N 1 1 413.543 3.155 10 0 HGAEMO O=C(NCCCOc1ccc(C[NH+]2CCN(c3ccccn3)CC2)cc1)c1ccoc1 ZINC000012164180 132355531 /nfs/dbraw/zinc/35/55/31/132355531.db2.gz GZCXZDMUEHMXPE-UHFFFAOYSA-N 1 1 420.513 3.196 10 0 HGAEMO CN(C(=O)c1csc(NC(=O)c2ccccc2C(F)(F)F)n1)[C@@H]1CC[N@@H+](C)C1 ZINC000040355951 523963401 /nfs/dbraw/zinc/96/34/01/523963401.db2.gz MYBVKJZTHUZWCO-LLVKDONJSA-N 1 1 412.437 3.190 10 0 HGAEMO Cc1cnc(CNC(=O)C2([N@@H+](C)CCc3ccccc3)Cc3ccccc3C2)cn1 ZINC000012316038 558379404 /nfs/dbraw/zinc/37/94/04/558379404.db2.gz HEMMGOHNZXCIRS-UHFFFAOYSA-N 1 1 400.526 3.113 10 0 HGAEMO Cc1nc2ccccc2nc1C[N@@H+]1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000096835287 558993893 /nfs/dbraw/zinc/99/38/93/558993893.db2.gz DJVAZMGIFWWAGT-GOSISDBHSA-N 1 1 412.484 3.285 10 0 HGAEMO Cc1nc2ccccc2nc1C[N@H+]1CCN(Cc2ccc(F)c(F)c2)[C@H](CCO)C1 ZINC000096835287 558993896 /nfs/dbraw/zinc/99/38/96/558993896.db2.gz DJVAZMGIFWWAGT-GOSISDBHSA-N 1 1 412.484 3.285 10 0 HGAEMO CCOC[C@@H](O)C[N@@H+](CCc1nc(-c2cccc(OC)c2)no1)Cc1ccccc1 ZINC000036154778 569101012 /nfs/dbraw/zinc/10/10/12/569101012.db2.gz AHZDOVODTGFXRJ-FQEVSTJZSA-N 1 1 411.502 3.187 10 0 HGAEMO CCC[C@@H](O)C[N@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036161419 569102758 /nfs/dbraw/zinc/10/27/58/569102758.db2.gz VEKXNGUVSWSKGB-HUUCEWRRSA-N 1 1 407.580 3.109 10 0 HGAEMO CCC[C@@H](O)C[N@@H+](CCCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 ZINC000036161419 569102759 /nfs/dbraw/zinc/10/27/59/569102759.db2.gz VEKXNGUVSWSKGB-HUUCEWRRSA-N 1 1 407.580 3.109 10 0 HGAEMO CCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COc1ccccc1 ZINC000036159882 569102818 /nfs/dbraw/zinc/10/28/18/569102818.db2.gz PJOMPABTLDTSBL-OAHLLOKOSA-N 1 1 413.543 3.125 10 0 HGAEMO CCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COc1ccccc1 ZINC000036159882 569102819 /nfs/dbraw/zinc/10/28/19/569102819.db2.gz PJOMPABTLDTSBL-OAHLLOKOSA-N 1 1 413.543 3.125 10 0 HGAEMO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@@H+](Cc2cccc3ccccc32)C1 ZINC000328603548 569417065 /nfs/dbraw/zinc/41/70/65/569417065.db2.gz GLCFFZGWHDCSIA-OAQYLSRUSA-N 1 1 418.541 3.195 10 0 HGAEMO CC(C)c1ccc2c(c1)[C@@]1(C[C@H]1C(=O)N1CCC([N@@H+](C)CCCO)CC1)CCO2 ZINC000583622985 560776400 /nfs/dbraw/zinc/77/64/00/560776400.db2.gz FNBKPUJXXDWZPN-URXFXBBRSA-N 1 1 400.563 3.155 10 0 HGAEMO Cc1cc(C)nc(CNCc2cccc(OC[C@@H](O)C[N@H+](C)C3CCCCC3)c2)n1 ZINC000012303674 568464941 /nfs/dbraw/zinc/46/49/41/568464941.db2.gz GPEMIEKBOPEVCP-QFIPXVFZSA-N 1 1 412.578 3.387 10 0 HGAEMO Cc1ccc(C[N@@H+](CCN2CCOCC2)C[C@H](O)COc2ccccc2C)c(C)c1 ZINC000036098873 569090981 /nfs/dbraw/zinc/09/09/81/569090981.db2.gz WTFTWRJUFYVIMY-DEOSSOPVSA-N 1 1 412.574 3.186 10 0 HGAEMO CCOC[C@H](O)C[N@@H+](CCc1nc(-c2cccc(OC)c2)no1)Cc1ccccc1 ZINC000036154775 569100953 /nfs/dbraw/zinc/10/09/53/569100953.db2.gz AHZDOVODTGFXRJ-HXUWFJFHSA-N 1 1 411.502 3.187 10 0 HGAEMO O=C(c1cccc2[nH]cc(CN3CCSCC3)c21)N1CC[NH+](C2CCCC2)CC1 ZINC000065135861 569184117 /nfs/dbraw/zinc/18/41/17/569184117.db2.gz VPLOYPRPTQMBDC-UHFFFAOYSA-N 1 1 412.603 3.417 10 0 HGAEMO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2ccc(F)cc2F)C[C@H]2CCCO2)cc1 ZINC000245280015 571222794 /nfs/dbraw/zinc/22/27/94/571222794.db2.gz MDHMISLMJFEZBS-GHTZIAJQSA-N 1 1 407.457 3.394 10 0 HGAEMO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccc(F)cc2F)C[C@H]2CCCO2)cc1 ZINC000245280015 571222795 /nfs/dbraw/zinc/22/27/95/571222795.db2.gz MDHMISLMJFEZBS-GHTZIAJQSA-N 1 1 407.457 3.394 10 0 HGAEMO COc1ccc(OC[C@@H](O)C[N@H+](Cc2cccc(OC)c2)C[C@H]2CCCO2)cc1 ZINC000245343200 571226046 /nfs/dbraw/zinc/22/60/46/571226046.db2.gz HWRHVVKGPJBHOZ-WMZHIEFXSA-N 1 1 401.503 3.125 10 0 HGAEMO c1ccc2c(c1)CC[N@H+](C1CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC1)C2 ZINC000012430336 558405042 /nfs/dbraw/zinc/40/50/42/558405042.db2.gz BZPZMJHUKWUGGN-UHFFFAOYSA-N 1 1 418.497 3.488 10 0 HGAEMO CC1CCN(C(=O)CC[C@H]2C[N@@H+](Cc3ccccc3)CC[C@H]2N2CCOCC2)CC1 ZINC000014988492 558693572 /nfs/dbraw/zinc/69/35/72/558693572.db2.gz LNPRORXQXDXQHR-BJKOFHAPSA-N 1 1 413.606 3.248 10 0 HGAEMO COC(=O)c1sc2nc(C[N@@H+](C)[C@@H]3CCOC3)ccc2c1NC(=O)c1ccoc1 ZINC000055254383 558877599 /nfs/dbraw/zinc/87/75/99/558877599.db2.gz KCXVNZFQLZMPSL-CQSZACIVSA-N 1 1 415.471 3.149 10 0 HGAEMO COC(=O)c1sc2nc(C[N@@H+](C)[C@H]3CCOC3)ccc2c1NC(=O)c1ccoc1 ZINC000055254386 558877619 /nfs/dbraw/zinc/87/76/19/558877619.db2.gz KCXVNZFQLZMPSL-AWEZNQCLSA-N 1 1 415.471 3.149 10 0 HGAEMO Cc1oc(-c2ccccc2C)nc1CN1CCC[C@H](C(=O)NCC[NH+]2CCCC2)C1 ZINC000005055839 559237684 /nfs/dbraw/zinc/23/76/84/559237684.db2.gz SVZLCCIFTAEOCZ-FQEVSTJZSA-N 1 1 410.562 3.382 10 0 HGAEMO C[N@@H+]1CC[C@H](c2c(O)cc(O)c3c2O[C@H](c2ccccc2Cl)CC3=O)[C@H](O)C1 ZINC000006480846 560205728 /nfs/dbraw/zinc/20/57/28/560205728.db2.gz IFUXOVRDQZEGPB-RZAIGCCYSA-N 1 1 403.862 3.238 10 0 in-vitro HGAEMO C[N@H+]1CC[C@H](c2c(O)cc(O)c3c2O[C@H](c2ccccc2Cl)CC3=O)[C@H](O)C1 ZINC000006480846 560205729 /nfs/dbraw/zinc/20/57/29/560205729.db2.gz IFUXOVRDQZEGPB-RZAIGCCYSA-N 1 1 403.862 3.238 10 0 in-vitro HGAEMO O=C(CCc1ccccc1)N1CC[NH+]([C@@H](C(=O)N2CCCCC2)C2CCCC2)CC1 ZINC000036250048 569119138 /nfs/dbraw/zinc/11/91/38/569119138.db2.gz SBXYQQIALJDULP-XMMPIXPASA-N 1 1 411.590 3.335 10 0 HGAEMO CC[C@H](C[N@@H+](C)Cc1ccccc1)NC(=O)c1ccc(-n2nnc3cccnc32)cc1 ZINC000064896435 569363750 /nfs/dbraw/zinc/36/37/50/569363750.db2.gz BWYYRWSIFBXVQG-HXUWFJFHSA-N 1 1 414.513 3.456 10 0 HGAEMO COc1cccc(C[N@@H+]2CCc3c(c(C(=O)N4CCc5ccccc5C4)nn3C)C2)c1 ZINC000014537368 559167891 /nfs/dbraw/zinc/16/78/91/559167891.db2.gz DZYTURVCIWMIQR-UHFFFAOYSA-N 1 1 416.525 3.186 10 0 HGAEMO COc1cccc(C[N@H+]2CCc3c(c(C(=O)N4CCc5ccccc5C4)nn3C)C2)c1 ZINC000014537368 559167893 /nfs/dbraw/zinc/16/78/93/559167893.db2.gz DZYTURVCIWMIQR-UHFFFAOYSA-N 1 1 416.525 3.186 10 0 HGAEMO