smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C[NH2+]C[C@H]2O[C@H](Cc3cc(-c4cccc(O)c4)on3)CC[C@@H]2O)cc1 ZINC000077263210 291240369 /nfs/dbraw/zinc/24/03/69/291240369.db2.gz TUNROAWDFHGNOT-WPFOTENUSA-N 1 0 424.497 3.297 10 0 biogenic HGAERO COc1cccc(C[NH2+]CCCSc2nnnn2C)c1OCc1ccc(C)cc1 ZINC000020874023 558418356 /nfs/dbraw/zinc/41/83/56/558418356.db2.gz IPPLUEOPQQNLFW-UHFFFAOYSA-N 1 0 413.547 3.378 10 0 HGAERO COc1c(Br)cc(C[NH2+]CCCN2CCCC2=O)cc1Br ZINC000020927519 558423898 /nfs/dbraw/zinc/42/38/98/558423898.db2.gz YYQOEXTZNSWAKB-UHFFFAOYSA-N 1 0 420.145 3.322 10 0 HGAERO CC(C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@@H]4CCCO4)cc3c2)CC1 ZINC000015067715 558710407 /nfs/dbraw/zinc/71/04/07/558710407.db2.gz GJSUBSTWCAWOSB-IBGZPJMESA-N 1 0 400.519 3.281 10 0 HGAERO CC(C)(C)OC(=O)N1CCC([NH2+][C@@H]2CCN(C(=O)OCc3ccccc3)C2)CC1 ZINC000205941522 571305718 /nfs/dbraw/zinc/30/57/18/571305718.db2.gz VRIPVQVBWTYIDT-LJQANCHMSA-N 1 0 403.523 3.387 10 0 HGAERO Cn1ccc(CC(=O)NC[C@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)c1 ZINC000011841980 558287386 /nfs/dbraw/zinc/28/73/86/558287386.db2.gz QAGWGZBELGORRA-HSZRJFAPSA-N 1 0 409.574 3.330 10 0 HGAERO COC(=O)[C@H]1C[NH2+]CC12CCN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 ZINC000725262290 559169346 /nfs/dbraw/zinc/16/93/46/559169346.db2.gz OLXNJIPOMNOPSJ-JOCHJYFZSA-N 1 0 420.509 3.410 10 0 HGAERO CCn1c2ccc(F)cc2c(N2CCCC2=O)c1C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000015681856 568968271 /nfs/dbraw/zinc/96/82/71/568968271.db2.gz VMIOMQNEUJMOSN-MRXNPFEDSA-N 1 0 400.498 3.141 10 0 HGAERO CC(C)N(Cc1c(-c2ccc(F)cc2)noc1N1CCN(C)CC1)C(=O)C1CC1 ZINC000036312128 569132593 /nfs/dbraw/zinc/13/25/93/569132593.db2.gz YGWCAZSVYLCUBL-UHFFFAOYSA-N 1 0 400.498 3.380 10 0 HGAERO CC(C)(C)c1ccc(C[N@@H+]2CCC[C@@H](n3ncc(N4CCOCC4)cc3=O)C2)s1 ZINC000328607924 569419325 /nfs/dbraw/zinc/41/93/25/569419325.db2.gz XLHUPOAISREDLD-QGZVFWFLSA-N 1 0 416.591 3.276 10 0 HGAERO COc1ccc(C[NH2+][C@@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)c(F)c1 ZINC000012075814 132353489 /nfs/dbraw/zinc/35/34/89/132353489.db2.gz DRMKPMCLEBSJMZ-LJQANCHMSA-N 1 0 400.498 3.264 10 0 HGAERO CC(=O)O[C@H]1C(=O)N(CC[NH+](C)C)c2ccccc2S[C@H]1c1ccc(O)cc1 ZINC000013650942 558558080 /nfs/dbraw/zinc/55/80/80/558558080.db2.gz ALISTFINEQANJP-UXHICEINSA-N 1 0 400.500 3.066 10 0 in-vitro HGAERO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](CCc4ccccc4)CC3)C2=O)cc1 ZINC000014740608 558666654 /nfs/dbraw/zinc/66/66/54/558666654.db2.gz VWKIEKIXRKBIIM-UHFFFAOYSA-N 1 0 407.514 3.167 10 0 HGAERO COC(=O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC12CC[NH2+]CC2 ZINC000725262265 559168117 /nfs/dbraw/zinc/16/81/17/559168117.db2.gz LRCASFJCLDBEAV-JOCHJYFZSA-N 1 0 420.509 3.410 10 0 HGAERO COc1ccccc1N1CC[NH+]([C@H]2CCCN(Cc3cc(CC(C)C)n[nH]3)C2)CC1 ZINC000020363394 568601109 /nfs/dbraw/zinc/60/11/09/568601109.db2.gz CFIWRKHRFHKQCF-QFIPXVFZSA-N 1 0 411.594 3.403 10 0 HGAERO O=C(c1c[nH]nc1[C@@H]1CCC[N@@H+](Cc2cc3cc(F)ccc3o2)C1)N1CCOCC1 ZINC000328604690 569294110 /nfs/dbraw/zinc/29/41/10/569294110.db2.gz KXAPFIVTIZFQCJ-OAHLLOKOSA-N 1 0 412.465 3.147 10 0 HGAERO Cn1cc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c2ccccc21 ZINC000015675008 291242372 /nfs/dbraw/zinc/24/23/72/291242372.db2.gz AFPOYSMVALTUBV-APWZRJJASA-N 1 0 418.453 3.265 10 0 biogenic HGAERO COc1ccc(C[N@@H+]2CCC[C@@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c(C)c1C ZINC000020542000 524027952 /nfs/dbraw/zinc/02/79/52/524027952.db2.gz KAFRYKKTZHHXQF-HXUWFJFHSA-N 1 0 411.550 3.413 10 0 HGAERO C[N@H+](C1CCCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021888129 568758772 /nfs/dbraw/zinc/75/87/72/568758772.db2.gz KEZNHLITGPBFQA-UHFFFAOYSA-N 1 0 419.591 3.379 10 0 HGAERO CC[NH+](CC)CCNC(=O)c1sc2ncn(Cc3ccccc3F)c(=O)c2c1C ZINC000002910958 568815827 /nfs/dbraw/zinc/81/58/27/568815827.db2.gz FSRPTCZLQPWBPF-UHFFFAOYSA-N 1 0 416.522 3.025 10 0 HGAERO COCCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](O)COc1ccccc1C ZINC000036095928 569089998 /nfs/dbraw/zinc/08/99/98/569089998.db2.gz GRPPLFFOXGENKZ-HXUWFJFHSA-N 1 0 403.519 3.291 10 0 HGAERO Cc1ccc(C)c(C[N@H+](CCN2CCOCC2)C[C@H](O)COc2ccccc2C)c1 ZINC000036103815 569092397 /nfs/dbraw/zinc/09/23/97/569092397.db2.gz PWULIEWOMVRGHI-DEOSSOPVSA-N 1 0 412.574 3.186 10 0 HGAERO CC(C)OC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCCCC1 ZINC000036159072 569102574 /nfs/dbraw/zinc/10/25/74/569102574.db2.gz ZSBJTJCUDROSPI-MRXNPFEDSA-N 1 0 419.591 3.394 10 0 HGAERO CC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+][C@@H](C)COc2ccccc2)c(C)c1C ZINC000048533618 569358401 /nfs/dbraw/zinc/35/84/01/569358401.db2.gz GZQYXLXLUVSHSX-JXFKEZNVSA-N 1 0 401.503 3.334 10 0 HGAERO CCCOc1ccc(C[N@@H+]2CCC[C@@H](n3ncc(N4CCC4)cc3=O)C2)cc1OC ZINC000328603287 569416917 /nfs/dbraw/zinc/41/69/17/569416917.db2.gz FJPBNEMHAIOHFV-LJQANCHMSA-N 1 0 412.534 3.088 10 0 HGAERO Cc1cccc(CN(CC(=O)N2CC[NH2+]CC2)C(=O)c2ccc(C(F)(F)F)cc2)c1 ZINC000033032800 571308947 /nfs/dbraw/zinc/30/89/47/571308947.db2.gz WRNKOFVIMGSNMH-UHFFFAOYSA-N 1 0 419.447 3.088 10 0 HGAERO Cc1cccc(C[NH+]2CCC(CNC(=O)CN3c4ccccc4CCC3=O)CC2)c1 ZINC000006875124 132319617 /nfs/dbraw/zinc/31/96/17/132319617.db2.gz QCZMNTYLMQQVIL-UHFFFAOYSA-N 1 0 405.542 3.303 10 0 HGAERO Cc1nc(N2CCC([NH2+]CCSc3nccn3C)CC2)nc2ccc(F)cc12 ZINC000011789241 132350727 /nfs/dbraw/zinc/35/07/27/132350727.db2.gz ADZHEMUCIDKKGO-UHFFFAOYSA-N 1 0 400.527 3.162 10 0 HGAERO Cc1cccc(-n2nc(C(=O)N3CCC[N@@H+](C)CC3)nc2CCc2ccccc2)c1 ZINC000034911790 557476326 /nfs/dbraw/zinc/47/63/26/557476326.db2.gz WMIBOHUZUBHGHG-UHFFFAOYSA-N 1 0 403.530 3.139 10 0 HGAERO COc1cc(Cl)cc(C[NH2+]CCSc2nnnn2C)c1OCc1ccccc1 ZINC000010475039 558258241 /nfs/dbraw/zinc/25/82/41/558258241.db2.gz MUBNRCJZMRBFMB-UHFFFAOYSA-N 1 0 419.938 3.333 10 0 HGAERO O=C(N[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1)c1cccc(N2CCCC2=O)c1 ZINC000012197734 558350229 /nfs/dbraw/zinc/35/02/29/558350229.db2.gz AUJMYIALFBUAQU-OAQYLSRUSA-N 1 0 403.526 3.175 10 0 HGAERO CCCOc1c(Br)cc(Br)cc1CNCCC[NH2+]CCO ZINC000020967913 558425130 /nfs/dbraw/zinc/42/51/30/558425130.db2.gz HTZIQKKQSJMEDB-UHFFFAOYSA-N 1 0 424.177 3.062 10 0 HGAERO OCC[NH2+]CCCNCc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013732911 558587293 /nfs/dbraw/zinc/58/72/93/558587293.db2.gz QSJLZRDUCYNDJA-UHFFFAOYSA-N 1 0 411.315 3.229 10 0 HGAERO C[NH+](C)CCCN1C(=O)CC[C@@H]2CN(C(=O)/C=C/c3ccccc3Cl)CC[C@@H]21 ZINC000014999329 558697006 /nfs/dbraw/zinc/69/70/06/558697006.db2.gz SHPJMTQDCBUCFM-ISVAIQLOSA-N 1 0 403.954 3.144 10 0 HGAERO COc1cccc(CCC[NH+]2CCC(OC)(c3nc(-c4cnccn4)no3)CC2)c1 ZINC000225839405 568782936 /nfs/dbraw/zinc/78/29/36/568782936.db2.gz YPSXHMSTCUDBAA-UHFFFAOYSA-N 1 0 409.490 3.106 10 0 HGAERO CC(C)(C)OC(=O)NC1CC[NH+]([C@H]2CCN(C(=O)OCc3ccccc3)C2)CC1 ZINC000261507535 568820799 /nfs/dbraw/zinc/82/07/99/568820799.db2.gz JQPNCWIOSGRQSI-IBGZPJMESA-N 1 0 403.523 3.387 10 0 HGAERO COC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1 ZINC000036157060 569101712 /nfs/dbraw/zinc/10/17/12/569101712.db2.gz BNIXCWXNPOPEDD-HNNXBMFYSA-N 1 0 405.564 3.005 10 0 HGAERO CCCC[N@H+](C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000169774711 569172110 /nfs/dbraw/zinc/17/21/10/569172110.db2.gz ZWIKNYLSGHOILV-PKTZIBPZSA-N 1 0 405.542 3.372 10 0 HGAERO CC(C)N(C)c1cnn([C@@H]2CCC[N@H+](Cc3ccc(-n4cccn4)cc3)C2)c(=O)c1 ZINC000328605657 569418134 /nfs/dbraw/zinc/41/81/34/569418134.db2.gz ONUIADFOROLHDL-OAQYLSRUSA-N 1 0 406.534 3.111 10 0 HGAERO CCc1nc(C)nc(N2CC[NH+](C[C@@H](O)C(C)C)CC2)c1Cc1ccccc1F ZINC000036340819 571317415 /nfs/dbraw/zinc/31/74/15/571317415.db2.gz NJQAIXLGIMMPBV-JOCHJYFZSA-N 1 0 400.542 3.216 10 0 HGAERO COc1cc(CNCCC[NH2+]CCO)cc(Br)c1OCc1ccccc1 ZINC000013732791 558587271 /nfs/dbraw/zinc/58/72/71/558587271.db2.gz FYOKWEMYFBLWPX-UHFFFAOYSA-N 1 0 423.351 3.098 10 0 HGAERO CCCC[N@H+](C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000004597960 558833993 /nfs/dbraw/zinc/83/39/93/558833993.db2.gz ZWIKNYLSGHOILV-DHIUTWEWSA-N 1 0 405.542 3.372 10 0 HGAERO OC[C@H](CN1CCOCC1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000536955398 569064378 /nfs/dbraw/zinc/06/43/78/569064378.db2.gz XKSGGRLNUQAZJX-VWLOTQADSA-N 1 0 402.538 3.261 10 0 HGAERO CCC(=O)N1c2ccc(S(=O)(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc2C[C@@H]1C ZINC000006730323 569102884 /nfs/dbraw/zinc/10/28/84/569102884.db2.gz RGDVRTYGKWNFCT-KSZLIROESA-N 1 0 421.607 3.021 10 0 HGAERO CC(C)(C)c1ccc(C[N@@H+]2CCC[C@H](n3ncc(N4CCOCC4)cc3=O)C2)s1 ZINC000328607923 569419260 /nfs/dbraw/zinc/41/92/60/569419260.db2.gz XLHUPOAISREDLD-KRWDZBQOSA-N 1 0 416.591 3.276 10 0 HGAERO CC1CC[NH+](CCCNC(=O)[C@@]2(O)c3ccccc3NC(=O)N2c2ccccc2)CC1 ZINC000003670297 535279899 /nfs/dbraw/zinc/27/98/99/535279899.db2.gz JJFJPJMYDMHWMK-DEOSSOPVSA-N 1 0 422.529 3.122 10 0 HGAERO O=C(N[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1)c1cccc(N2CCCC2=O)c1 ZINC000012197739 558350300 /nfs/dbraw/zinc/35/03/00/558350300.db2.gz AUJMYIALFBUAQU-NRFANRHFSA-N 1 0 403.526 3.175 10 0 HGAERO CCOc1ccc(-c2nc(C[N@@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)c(C)o2)cc1 ZINC000015074368 558715142 /nfs/dbraw/zinc/71/51/42/558715142.db2.gz WZRGCATZFPSUCL-IBGZPJMESA-N 1 0 413.518 3.120 10 0 HGAERO Cc1ccnc(N2CCC[C@@H](C(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)C2)n1 ZINC000035454324 558792054 /nfs/dbraw/zinc/79/20/54/558792054.db2.gz XSGUABLFZQWVIN-HSZRJFAPSA-N 1 0 421.589 3.072 10 0 HGAERO Cc1cc(O)c([C@@H](c2ccccc2)N2CC[NH+](C)CC2)c(=O)n1Cc1ccccc1 ZINC000023086374 558999903 /nfs/dbraw/zinc/99/99/03/558999903.db2.gz NJQRVPDEZPBYDZ-XMMPIXPASA-N 1 0 403.526 3.247 10 0 HGAERO Cc1cc(O)c([C@H](c2ccccc2)N2CC[NH+](C)CC2)c(=O)n1Cc1ccccc1 ZINC000023086371 558999964 /nfs/dbraw/zinc/99/99/64/558999964.db2.gz NJQRVPDEZPBYDZ-DEOSSOPVSA-N 1 0 403.526 3.247 10 0 HGAERO CC[C@H](C)c1nc2c(CCCNC(N)=[NH2+])[nH]c(-c3c[nH]c4ccccc43)cn-2c1=O ZINC000001529533 560180924 /nfs/dbraw/zinc/18/09/24/560180924.db2.gz ZWPWSXGBDMGKKS-ZDUSSCGKSA-N 1 0 405.506 3.076 10 0 in-vitro HGAERO CCOC(=O)CNC(=S)N1CC[N@H+](Cc2ccc(C)cc2)C2(CCCCC2)C1 ZINC000020665376 568639476 /nfs/dbraw/zinc/63/94/76/568639476.db2.gz UJEOYVBHYDNMRY-UHFFFAOYSA-N 1 0 403.592 3.253 10 0 HGAERO COc1ccc(OC[C@H](O)C[N@@H+](Cc2cccc(OC)c2)C[C@@H]2CCCO2)cc1 ZINC000036100284 569091315 /nfs/dbraw/zinc/09/13/15/569091315.db2.gz HWRHVVKGPJBHOZ-XXBNENTESA-N 1 0 401.503 3.125 10 0 HGAERO CC(C)(C)OC(=O)N1CCC([NH2+][C@H]2CCN(C(=O)OCc3ccccc3)C2)CC1 ZINC000205941537 571305650 /nfs/dbraw/zinc/30/56/50/571305650.db2.gz VRIPVQVBWTYIDT-IBGZPJMESA-N 1 0 403.523 3.387 10 0 HGAERO CC[N@H+](Cc1ccncc1)[C@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 ZINC000011664926 558268400 /nfs/dbraw/zinc/26/84/00/558268400.db2.gz YVOQEIXVSBJTHA-QFIPXVFZSA-N 1 0 406.530 3.335 10 0 HGAERO Cc1c(C[N@@H+]2CCC[C@@H]2c2nc(-c3ccncc3)no2)c2ccccc2n1CC(N)=O ZINC000055107943 558872853 /nfs/dbraw/zinc/87/28/53/558872853.db2.gz JCJDMOHVNSEKOD-HXUWFJFHSA-N 1 0 416.485 3.217 10 0 HGAERO CC(C)C[N@@H+]1CC[C@@H](N2CCOCC2)[C@@H](CCC(=O)NCCC2=CCCCC2)C1 ZINC000299757902 568872989 /nfs/dbraw/zinc/87/29/89/568872989.db2.gz LDMHVIYSCYYHAW-XZOQPEGZSA-N 1 0 405.627 3.452 10 0 HGAERO CCCC[N@H+](C)CCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@@H]12 ZINC000169774713 569172148 /nfs/dbraw/zinc/17/21/48/569172148.db2.gz ZWIKNYLSGHOILV-GOTSBHOMSA-N 1 0 405.542 3.372 10 0 HGAERO CC(=O)Oc1c(C)cc(OC[C@H](O)C[NH2+][C@@H](C)COc2ccccc2)c(C)c1C ZINC000048533616 569358469 /nfs/dbraw/zinc/35/84/69/569358469.db2.gz GZQYXLXLUVSHSX-OXJNMPFZSA-N 1 0 401.503 3.334 10 0 HGAERO O=C(COc1ccccc1)Nc1ccc(N2CCC[N@H+](Cc3ccncc3)CC2)nc1 ZINC000034681976 571313632 /nfs/dbraw/zinc/31/36/32/571313632.db2.gz LXBIAHOPYLMOAR-UHFFFAOYSA-N 1 0 417.513 3.206 10 0 HGAERO CC(=O)N1CCC([N@@H+]2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccc2)c2ccccc2O3)CC1 ZINC000096111786 291231762 /nfs/dbraw/zinc/23/17/62/291231762.db2.gz WENUQGKIXCUIHB-GMAHTHKFSA-N 1 0 419.525 3.066 10 0 biogenic HGAERO CC1(C)C[C@H]([NH2+]Cc2ccc(CO)o2)[C@@]2(CCC(=O)NC3CC3)CC[C@](C)(O)C[C@@H]12 ZINC000012531679 291233567 /nfs/dbraw/zinc/23/35/67/291233567.db2.gz LGSIMNUQSIDOTL-TZYAJKAJSA-N 1 0 418.578 3.256 10 0 biogenic HGAERO Cn1c2ccccc2c2c1C(=O)N(CCC[NH+]1CCN(c3ccccc3)CC1)CC2 ZINC000000597292 132228762 /nfs/dbraw/zinc/22/87/62/132228762.db2.gz RYHQBVCKCSNVHZ-UHFFFAOYSA-N 1 0 402.542 3.389 10 0 HGAERO [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(I)cc1 ZINC000040173953 527388222 /nfs/dbraw/zinc/38/82/22/527388222.db2.gz STYZYDLJSACAPK-OAHLLOKOSA-N 1 0 405.239 3.281 10 0 HGAERO c1ccc(-n2nnnc2SCC[NH2+]Cc2cccc(Oc3ncccn3)c2)cc1 ZINC000013731667 558586835 /nfs/dbraw/zinc/58/68/35/558586835.db2.gz JQEQJGYKTCTXTF-UHFFFAOYSA-N 1 0 405.487 3.127 10 0 HGAERO Cc1ccnc(N2CCC[C@H](C(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)C2)n1 ZINC000035454321 558792037 /nfs/dbraw/zinc/79/20/37/558792037.db2.gz XSGUABLFZQWVIN-QHCPKHFHSA-N 1 0 421.589 3.072 10 0 HGAERO COc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccc(C)cc1 ZINC000010436322 568416361 /nfs/dbraw/zinc/41/63/61/568416361.db2.gz RHJYTBSUFNNYNP-UHFFFAOYSA-N 1 0 424.335 3.444 10 0 HGAERO CC[NH+]1CCN(CCCNC(=O)c2cc3occc3c(Nc3ccccc3)n2)CC1 ZINC000085651212 569005889 /nfs/dbraw/zinc/00/58/89/569005889.db2.gz KBARYWVXRUQVCQ-UHFFFAOYSA-N 1 0 407.518 3.329 10 0 HGAERO CCCOc1ccc(C[N@@H+]2CCC[C@H](n3ncc(N4CCC4)cc3=O)C2)cc1OC ZINC000328603286 569416922 /nfs/dbraw/zinc/41/69/22/569416922.db2.gz FJPBNEMHAIOHFV-IBGZPJMESA-N 1 0 412.534 3.088 10 0 HGAERO O=C(c1c[nH]nc1[C@H]1CCC[N@@H+](Cc2cc3cc(F)ccc3o2)C1)N1CCOCC1 ZINC000328604688 569417698 /nfs/dbraw/zinc/41/76/98/569417698.db2.gz KXAPFIVTIZFQCJ-HNNXBMFYSA-N 1 0 412.465 3.147 10 0 HGAERO CC(C)N(C)c1cnn([C@H]2CCC[N@H+](Cc3ccc(-n4cccn4)cc3)C2)c(=O)c1 ZINC000328605656 569418114 /nfs/dbraw/zinc/41/81/14/569418114.db2.gz ONUIADFOROLHDL-NRFANRHFSA-N 1 0 406.534 3.111 10 0 HGAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2cnc(C3CC3)s2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328606618 569418502 /nfs/dbraw/zinc/41/85/02/569418502.db2.gz SDZHKLWLYOJYJE-OXJNMPFZSA-N 1 0 417.579 3.124 10 0 HGAERO O=C(NCCC[NH+]1CCCCC1)[C@H]1CCCN(c2ncc(-c3ccccc3)cn2)C1 ZINC000035455201 132802040 /nfs/dbraw/zinc/80/20/40/132802040.db2.gz BQKLQQOHIGVVET-NRFANRHFSA-N 1 0 407.562 3.352 10 0 HGAERO CC1CC[NH+](CCCNC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccccc2)CC1 ZINC000003670298 535279589 /nfs/dbraw/zinc/27/95/89/535279589.db2.gz JJFJPJMYDMHWMK-XMMPIXPASA-N 1 0 422.529 3.122 10 0 HGAERO COc1cc(=O)n2c(c1C(=O)N(C)[C@H](C)c1ccco1)CC[N@@H+](CCC(C)C)CC2 ZINC000011872282 558290420 /nfs/dbraw/zinc/29/04/20/558290420.db2.gz LUGDVPMXZKEDID-QGZVFWFLSA-N 1 0 415.534 3.187 10 0 HGAERO COc1cc(C[NH2+]CCCn2ccnc2)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000013731506 558586894 /nfs/dbraw/zinc/58/68/94/558586894.db2.gz HMKIDXROUDJFQY-UHFFFAOYSA-N 1 0 408.502 3.398 10 0 HGAERO CSC[C@@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCC(C)C ZINC000014748711 558669924 /nfs/dbraw/zinc/66/99/24/558669924.db2.gz VRBHKVBDLXVWON-GOSISDBHSA-N 1 0 418.607 3.478 10 0 HGAERO COc1ccccc1N1CC[NH+]([C@@H]2CCCN(Cc3cc(CC(C)C)n[nH]3)C2)CC1 ZINC000020363392 568601043 /nfs/dbraw/zinc/60/10/43/568601043.db2.gz CFIWRKHRFHKQCF-JOCHJYFZSA-N 1 0 411.594 3.403 10 0 HGAERO CCn1c2ccc(F)cc2c(N2CCCC2=O)c1C(=O)NCCC[NH+]1CCCC1 ZINC000015681866 568968372 /nfs/dbraw/zinc/96/83/72/568968372.db2.gz LRSMSVKOPFYPIP-UHFFFAOYSA-N 1 0 400.498 3.143 10 0 HGAERO CC(=O)Oc1c(C)cc(OC[C@H](O)C[NH2+][C@H](C)COc2ccccc2)c(C)c1C ZINC000048533621 569358428 /nfs/dbraw/zinc/35/84/28/569358428.db2.gz GZQYXLXLUVSHSX-OXQOHEQNSA-N 1 0 401.503 3.334 10 0 HGAERO CC[C@@H](C[N@H+](C)Cc1ccccc1)NC(=O)c1ccc(-n2nnc3cccnc32)cc1 ZINC000064896434 569363733 /nfs/dbraw/zinc/36/37/33/569363733.db2.gz BWYYRWSIFBXVQG-FQEVSTJZSA-N 1 0 414.513 3.456 10 0 HGAERO CC(=O)Oc1ccc(C[N@@H+]2C[C@H]3CCC[C@@]3(c3nc(-c4cnccn4)no3)C2)cc1 ZINC000328605079 569417874 /nfs/dbraw/zinc/41/78/74/569417874.db2.gz MGXRFVUFCRICOR-VGOFRKELSA-N 1 0 405.458 3.006 10 0 HGAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2ccccc2Cl)[C@@H]1c1cnn(C(C)C)c1 ZINC000328606991 569418708 /nfs/dbraw/zinc/41/87/08/569418708.db2.gz UMBVAMHLPWJNGT-LAUBAEHRSA-N 1 0 404.942 3.443 10 0 HGAERO CCNC(=O)[C@@H]1C[C@@H]([NH2+]Cc2ccc(F)cc2F)CN1Cc1ccccc1Cl ZINC000032577667 521744766 /nfs/dbraw/zinc/74/47/66/521744766.db2.gz NGPYNAQWFXUODB-XLIONFOSSA-N 1 0 407.892 3.487 10 0 HGAERO COc1ccc(C(=O)Cn2c3ccccc3n(CC[NH+]3CCCCC3)c2=N)cc1OC ZINC000032600511 523595741 /nfs/dbraw/zinc/59/57/41/523595741.db2.gz GYXYIPBPNASSHB-UHFFFAOYSA-N 1 0 422.529 3.308 10 0 HGAERO COc1cc(CNCC[NH2+]CCO)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873892 558418271 /nfs/dbraw/zinc/41/82/71/558418271.db2.gz RDYJPVCIAMQLGG-UHFFFAOYSA-N 1 0 423.351 3.017 10 0 HGAERO O=C(NCC(F)(F)F)C1CC[NH+](C2CCN(c3nc4ccccc4o3)CC2)CC1 ZINC000012707949 558450433 /nfs/dbraw/zinc/45/04/33/558450433.db2.gz HJNSKOVIPQYGGU-UHFFFAOYSA-N 1 0 410.440 3.187 10 0 HGAERO NC(=[NH2+])NC[C@H]1CC[C@H](C(=O)Oc2ccccc2C(=O)OCc2ccccc2)CC1 ZINC000100042499 559129101 /nfs/dbraw/zinc/12/91/01/559129101.db2.gz IAXUQWSLRKIRFR-MAEOIBBWSA-N 1 0 409.486 3.238 10 0 in-man HGAERO COc1cc(Br)cc(C[NH2+]CCOCCO)c1OCc1ccccc1 ZINC000010436441 568416248 /nfs/dbraw/zinc/41/62/48/568416248.db2.gz MYSSXBBHRQURSE-UHFFFAOYSA-N 1 0 410.308 3.135 10 0 HGAERO CCC(=O)N1c2ccc(S(=O)(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc2C[C@H]1C ZINC000020209183 569017591 /nfs/dbraw/zinc/01/75/91/569017591.db2.gz RGDVRTYGKWNFCT-KZNAEPCWSA-N 1 0 421.607 3.021 10 0 HGAERO CCN(Cc1ccccc1)C(=O)c1cc(NC(=O)C(C)(C)C)cnc1N1CC[NH2+]CC1 ZINC000065025400 569156338 /nfs/dbraw/zinc/15/63/38/569156338.db2.gz CEJKWNRGDAYELG-UHFFFAOYSA-N 1 0 423.561 3.138 10 0 HGAERO CC[NH+](CC)CCn1c2ccccc2n(CC(=O)c2ccc(OC)c(OC)c2)c1=N ZINC000032600733 520713762 /nfs/dbraw/zinc/71/37/62/520713762.db2.gz HLAKLPMUBDJDAV-UHFFFAOYSA-N 1 0 410.518 3.164 10 0 HGAERO CCC(=O)N1c2ccc(S(=O)(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)cc2C[C@@H]1C ZINC000020209179 521167152 /nfs/dbraw/zinc/16/71/52/521167152.db2.gz RGDVRTYGKWNFCT-KURKYZTESA-N 1 0 421.607 3.021 10 0 HGAERO CCNC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(F)c(F)c2)CN1Cc1ccc(Cl)cc1 ZINC000032558288 521744919 /nfs/dbraw/zinc/74/49/19/521744919.db2.gz FRVNGSVCEUBCFM-PXNSSMCTSA-N 1 0 407.892 3.487 10 0 HGAERO COC1(c2nc(-c3ccccn3)no2)CC[NH+](Cc2cccc3c2OCCO3)CC1 ZINC000225839543 568782985 /nfs/dbraw/zinc/78/29/85/568782985.db2.gz NGLSDNHBSFMPMC-UHFFFAOYSA-N 1 0 408.458 3.041 10 0 HGAERO CC[NH+](CC)C[C@H](O)COc1ccc(CN2CCc3sccc3C2)cc1OC ZINC000012579629 568863630 /nfs/dbraw/zinc/86/36/30/568863630.db2.gz KUOGNHRPSTVBFP-IBGZPJMESA-N 1 0 404.576 3.397 10 0 HGAERO O[C@@H](C[N@@H+]1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1)c1c(F)cccc1F ZINC000328604633 569417595 /nfs/dbraw/zinc/41/75/95/569417595.db2.gz KMBVYRSSOAGOJA-FXCLAUTBSA-N 1 0 412.440 3.497 10 0 HGAERO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(I)cc1 ZINC000040173951 527334716 /nfs/dbraw/zinc/33/47/16/527334716.db2.gz STYZYDLJSACAPK-HNNXBMFYSA-N 1 0 405.239 3.281 10 0 HGAERO COc1ccc(C[NH2+]CCSc2nnnn2-c2ccccc2)cc1Br ZINC000020927724 558423888 /nfs/dbraw/zinc/42/38/88/558423888.db2.gz DMNUAHLNYSAHMT-UHFFFAOYSA-N 1 0 420.336 3.315 10 0 HGAERO CC[NH+](CC)CCCNC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCC1 ZINC000065079905 558607497 /nfs/dbraw/zinc/60/74/97/558607497.db2.gz HMHDXGILZFWIMW-UHFFFAOYSA-N 1 0 412.534 3.429 10 0 HGAERO COc1c(C)cc(C[NH+]2CCC(OC)(c3nc(-c4cnccn4)no3)CC2)cc1C ZINC000225839464 568782915 /nfs/dbraw/zinc/78/29/15/568782915.db2.gz MBVJJPPHVFKCLU-UHFFFAOYSA-N 1 0 409.490 3.290 10 0 HGAERO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+]1CCC[C@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328608460 569419409 /nfs/dbraw/zinc/41/94/09/569419409.db2.gz ZCPYZUMIIMPAMQ-NRFANRHFSA-N 1 0 418.545 3.093 10 0 HGAERO CN(C(=O)c1csc(NC(=O)c2ccccc2C(F)(F)F)n1)[C@H]1CC[N@H+](C)C1 ZINC000040355950 523962975 /nfs/dbraw/zinc/96/29/75/523962975.db2.gz MYBVKJZTHUZWCO-NSHDSACASA-N 1 0 412.437 3.190 10 0 HGAERO NC(=O)c1c[nH]nc1[C@@H]1CCC[N@H+](CCOC(c2ccccc2)c2ccccc2)C1 ZINC000583623082 560776572 /nfs/dbraw/zinc/77/65/72/560776572.db2.gz PNHIMHOMUCLANF-HXUWFJFHSA-N 1 0 404.514 3.494 10 0 HGAERO COCC(=O)N(c1ccc(OC)c(OC)c1)C1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000037560381 569306906 /nfs/dbraw/zinc/30/69/06/569306906.db2.gz OKFJYKPGMKUVOC-UHFFFAOYSA-N 1 0 416.493 3.487 10 0 HGAERO CCc1nc(C)nc(N2CC[NH+](C[C@H](O)C(C)C)CC2)c1Cc1ccccc1F ZINC000036340818 571317426 /nfs/dbraw/zinc/31/74/26/571317426.db2.gz NJQAIXLGIMMPBV-QFIPXVFZSA-N 1 0 400.542 3.216 10 0 HGAERO c1ccc(CCC[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccccc3)n2)cc1 ZINC000005433808 291246209 /nfs/dbraw/zinc/24/62/09/291246209.db2.gz RRRPUBXSBNSLDN-CJRSTVEYSA-N 1 0 416.525 3.313 10 0 biogenic HGAERO c1ccc2c(c1)CC[C@H]([NH+]1CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC1)C2 ZINC000020272843 526506726 /nfs/dbraw/zinc/50/67/26/526506726.db2.gz HXMJMUSQQIQLTP-FQEVSTJZSA-N 1 0 418.497 3.140 10 0 HGAERO OCC[NH2+]CCNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000041207505 527555264 /nfs/dbraw/zinc/55/52/64/527555264.db2.gz JVZYRCFLKXAZRA-UHFFFAOYSA-N 1 0 418.129 3.143 10 0 HGAERO CCOc1cc(C[NH2+]CCCn2ccnc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013729678 558585793 /nfs/dbraw/zinc/58/57/93/558585793.db2.gz AFUMITLFMMZHCB-UHFFFAOYSA-N 1 0 419.489 3.230 10 0 HGAERO OCC[NH2+]CCCNCc1cc(Br)ccc1OCc1ccccc1F ZINC000013732920 558587277 /nfs/dbraw/zinc/58/72/77/558587277.db2.gz ARTVZXFAZOKTLL-UHFFFAOYSA-N 1 0 411.315 3.229 10 0 HGAERO CC(C)S(=O)(=O)NC[C@H]1CCC2(CC[NH+](Cc3nc4ccccc4s3)CC2)O1 ZINC000064015155 558961536 /nfs/dbraw/zinc/96/15/36/558961536.db2.gz QGDNUHFXZYHXLJ-MRXNPFEDSA-N 1 0 423.604 3.138 10 0 HGAERO C[NH+]1CCN(C[C@@H](CO)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 ZINC000536953726 569064425 /nfs/dbraw/zinc/06/44/25/569064425.db2.gz LPIVVHXERSMXMC-SANMLTNESA-N 1 0 415.581 3.176 10 0 HGAERO CCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340820 571313903 /nfs/dbraw/zinc/31/39/03/571313903.db2.gz IBBWTZACTQOCOW-IBGZPJMESA-N 1 0 400.542 3.360 10 0 HGAERO C[C@H]1/C(=C/C(=O)OCC[NH+](C)C)CC[C@H]2[C@H]1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@@]12C ZINC000016343400 291241872 /nfs/dbraw/zinc/24/18/72/291241872.db2.gz JKPVSFQJGXEMSU-CHEGSHICSA-N 1 0 407.595 3.248 10 0 biogenic,in-vitro HGAERO O=S(=O)(Nc1ccc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)cc1)c1ccccc1 ZINC000012246659 132357794 /nfs/dbraw/zinc/35/77/94/132357794.db2.gz RRMDNGMUXKMGFN-NRFANRHFSA-N 1 0 415.559 3.225 10 0 HGAERO COc1ccc(C[NH2+][C@@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)cc1F ZINC000015066035 132461141 /nfs/dbraw/zinc/46/11/41/132461141.db2.gz PKMBCODZOOZORA-GOSISDBHSA-N 1 0 400.498 3.264 10 0 HGAERO CCc1ccc(C[NH+]2CCN(c3cccc4c3C(=O)N(CCCOC)C4=O)CC2)cc1 ZINC000012513650 536176383 /nfs/dbraw/zinc/17/63/83/536176383.db2.gz IMGOQAIKYKTOAI-UHFFFAOYSA-N 1 0 421.541 3.204 10 0 HGAERO COc1cc(C[NH2+]CCCN2CCCC2=O)ccc1OCc1ccc(Cl)nc1 ZINC000013727814 558585196 /nfs/dbraw/zinc/58/51/96/558585196.db2.gz ANUWMXDWZNWYQD-UHFFFAOYSA-N 1 0 403.910 3.425 10 0 HGAERO O=C1NCCN1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000019359343 560545464 /nfs/dbraw/zinc/54/54/64/560545464.db2.gz GHAMYXPEZSUOCU-PKTZIBPZSA-N 1 0 408.521 3.045 10 0 in-vitro HGAERO NC(=O)c1c[nH]nc1[C@H]1CCC[N@H+](CCOC(c2ccccc2)c2ccccc2)C1 ZINC000583623074 560776544 /nfs/dbraw/zinc/77/65/44/560776544.db2.gz PNHIMHOMUCLANF-FQEVSTJZSA-N 1 0 404.514 3.494 10 0 HGAERO CCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2ccccc2F)CC1 ZINC000036340821 571313939 /nfs/dbraw/zinc/31/39/39/571313939.db2.gz IBBWTZACTQOCOW-LJQANCHMSA-N 1 0 400.542 3.360 10 0 HGAERO COc1ccc(C[NH2+][C@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)c(F)c1 ZINC000012075817 132353544 /nfs/dbraw/zinc/35/35/44/132353544.db2.gz DRMKPMCLEBSJMZ-IBGZPJMESA-N 1 0 400.498 3.264 10 0 HGAERO O=C1CC[C@@H]2C[N@H+](Cc3cc4c(cc3Cl)OCO4)CC[C@@H]2N1Cc1cccnc1 ZINC000011996180 558306665 /nfs/dbraw/zinc/30/66/65/558306665.db2.gz LAXZPYGKRNFOEJ-APWZRJJASA-N 1 0 413.905 3.477 10 0 HGAERO OCC[NH2+]CCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876517 558419398 /nfs/dbraw/zinc/41/93/98/558419398.db2.gz NMSCXXHQIVPWCL-UHFFFAOYSA-N 1 0 413.743 3.353 10 0 HGAERO O=S(=O)(N[C@@H]1CCCC[C@H]1N1CC[NH+](C2CCCCC2)CC1)c1ccccc1 ZINC000020441650 560700681 /nfs/dbraw/zinc/70/06/81/560700681.db2.gz SWQJKINKTVELDM-FGZHOGPDSA-N 1 0 405.608 3.226 10 0 HGAERO O=S(=O)(N[C@@H]1CCCC[C@@H]1N1CC[NH+](C2CCCCC2)CC1)c1ccccc1 ZINC000020441642 560700700 /nfs/dbraw/zinc/70/07/00/560700700.db2.gz SWQJKINKTVELDM-YADHBBJMSA-N 1 0 405.608 3.226 10 0 HGAERO COCCN1C(=O)C[C@@H](C[NH2+][C@@H](C)Cc2ccccc2F)[C@@H]1c1cnn(C(C)C)c1 ZINC000583622935 560777544 /nfs/dbraw/zinc/77/75/44/560777544.db2.gz HPGHIQKQBILDDG-WCAVRKLYSA-N 1 0 416.541 3.360 10 0 HGAERO Cc1ccc(-n2c(CC(=O)NCC[NH+]3CCCCCC3)c3[nH]cccc-3c2=O)cc1 ZINC000096386975 568743741 /nfs/dbraw/zinc/74/37/41/568743741.db2.gz GZMPMWPHDOKAHJ-NRFANRHFSA-N 1 0 406.530 3.474 10 0 HGAERO COc1ccc(C[NH2+][C@H]2CC(C)(C)Cc3nc(N4CCOCC4)ncc32)cc1F ZINC000015066036 568748947 /nfs/dbraw/zinc/74/89/47/568748947.db2.gz PKMBCODZOOZORA-SFHVURJKSA-N 1 0 400.498 3.264 10 0 HGAERO CCn1c2ccc(F)cc2c(N2CCCC2=O)c1C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000015681857 568968282 /nfs/dbraw/zinc/96/82/82/568968282.db2.gz VMIOMQNEUJMOSN-INIZCTEOSA-N 1 0 400.498 3.141 10 0 HGAERO Cc1ccc(C)c(C[N@H+](CCN2CCOCC2)C[C@@H](O)COc2ccccc2C)c1 ZINC000036103817 569092381 /nfs/dbraw/zinc/09/23/81/569092381.db2.gz PWULIEWOMVRGHI-XMMPIXPASA-N 1 0 412.574 3.186 10 0 HGAERO COc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)NCc3ccccc3)C2)CC1 ZINC000055252533 569396693 /nfs/dbraw/zinc/39/66/93/569396693.db2.gz RTYRKZMENWXKPH-OAQYLSRUSA-N 1 0 408.546 3.191 10 0 HGAERO CNC(=O)[C@@H]1C[C@H]([NH2+]Cc2c(OC)ccc3ccccc32)CN1Cc1ccccc1 ZINC000039552576 571133137 /nfs/dbraw/zinc/13/31/37/571133137.db2.gz CMFKBNBXFBXKKJ-REWPJTCUSA-N 1 0 403.526 3.327 10 0 HGAERO C=C1C(NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000009286538 571245068 /nfs/dbraw/zinc/24/50/68/571245068.db2.gz LJFOSVWIILVOFO-HZPDHXFCSA-N 1 0 405.564 3.126 10 0 HGAERO FC(F)(F)c1ccc(N2CCC[C@@H]([NH2+]Cc3cccn3-c3ncccn3)C2)nc1 ZINC000012754177 132366637 /nfs/dbraw/zinc/36/66/37/132366637.db2.gz DNLLZTPKWNPHDN-MRXNPFEDSA-N 1 0 402.424 3.440 10 0 HGAERO COC(=O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CC12CC[NH2+]CC2 ZINC000725262266 559168112 /nfs/dbraw/zinc/16/81/12/559168112.db2.gz LRCASFJCLDBEAV-QFIPXVFZSA-N 1 0 420.509 3.410 10 0 HGAERO Cc1ccc(-n2cc(C3=CCN(CC(=O)NCC[NH+]4CCCCC4)CC3)cn2)cc1C ZINC000035403677 569035572 /nfs/dbraw/zinc/03/55/72/569035572.db2.gz GGZFMYBICBOPRY-UHFFFAOYSA-N 1 0 421.589 3.180 10 0 HGAERO CC(C)OC[C@@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C1CCCCC1 ZINC000036159075 569102557 /nfs/dbraw/zinc/10/25/57/569102557.db2.gz ZSBJTJCUDROSPI-INIZCTEOSA-N 1 0 419.591 3.394 10 0 HGAERO O=C(Cc1cccs1)N1CCN(c2nc(C[NH+]3CCCCCC3)cs2)CC1 ZINC000065200316 569193727 /nfs/dbraw/zinc/19/37/27/569193727.db2.gz HGQBQIKFCXAXMD-UHFFFAOYSA-N 1 0 404.605 3.472 10 0 HGAERO COc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)NCc3ccccc3)C2)CC1 ZINC000055252536 569396709 /nfs/dbraw/zinc/39/67/09/569396709.db2.gz RTYRKZMENWXKPH-NRFANRHFSA-N 1 0 408.546 3.191 10 0 HGAERO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[N@H+](Cc2cccc3ccccc32)C1 ZINC000328603547 569417076 /nfs/dbraw/zinc/41/70/76/569417076.db2.gz GLCFFZGWHDCSIA-NRFANRHFSA-N 1 0 418.541 3.195 10 0 HGAERO COc1ccccc1CC[NH2+]Cc1ccc(OCC(=O)NC(C)(C)C)c(OC)c1 ZINC000013718937 558580626 /nfs/dbraw/zinc/58/06/26/558580626.db2.gz NLORWAAAFYZIIM-UHFFFAOYSA-N 1 0 400.519 3.330 10 0 HGAERO O=S(=O)(N[C@H]1CCCC[C@@H]1N1CC[NH+](C2CCCCC2)CC1)c1ccccc1 ZINC000020441646 560700685 /nfs/dbraw/zinc/70/06/85/560700685.db2.gz SWQJKINKTVELDM-VXKWHMMOSA-N 1 0 405.608 3.226 10 0 HGAERO CCCOc1c(Br)cc(C[NH2+]CCCN2CCOCC2)cc1OC ZINC000020968233 568460858 /nfs/dbraw/zinc/46/08/58/568460858.db2.gz RSKFJRGVFLHCSB-UHFFFAOYSA-N 1 0 401.345 3.058 10 0 HGAERO CCCC[N@H+](C)CCNC(=O)[C@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12 ZINC000002456087 569409972 /nfs/dbraw/zinc/40/99/72/569409972.db2.gz ZWIKNYLSGHOILV-XZOQPEGZSA-N 1 0 405.542 3.372 10 0 HGAERO FC(F)(F)c1ccc(N2CCC[C@H]([NH2+]Cc3cccn3-c3ncccn3)C2)nc1 ZINC000012754181 132366570 /nfs/dbraw/zinc/36/65/70/132366570.db2.gz DNLLZTPKWNPHDN-INIZCTEOSA-N 1 0 402.424 3.440 10 0 HGAERO COc1ccc(C[N@@H+]2CCC[C@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c(C)c1C ZINC000020542004 524030058 /nfs/dbraw/zinc/03/00/58/524030058.db2.gz KAFRYKKTZHHXQF-FQEVSTJZSA-N 1 0 411.550 3.413 10 0 HGAERO COc1cc(=O)n2c(c1C(=O)N(C)[C@@H](C)c1ccco1)CC[N@@H+](CCC(C)C)CC2 ZINC000011872281 558290456 /nfs/dbraw/zinc/29/04/56/558290456.db2.gz LUGDVPMXZKEDID-KRWDZBQOSA-N 1 0 415.534 3.187 10 0 HGAERO c1ccc2c(c1)CC[C@@H]([NH+]1CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC1)C2 ZINC000020272841 558353231 /nfs/dbraw/zinc/35/32/31/558353231.db2.gz HXMJMUSQQIQLTP-HXUWFJFHSA-N 1 0 418.497 3.140 10 0 HGAERO COc1cc(Br)cc(CNCCC[NH2+]CCO)c1OCc1ccccc1 ZINC000013733295 558587534 /nfs/dbraw/zinc/58/75/34/558587534.db2.gz UZNUUFJHMWHSPC-UHFFFAOYSA-N 1 0 423.351 3.098 10 0 HGAERO CCN1C(=O)N(CCC(C)C)C2(CC[NH+](Cc3ccc(OC)cc3OC)CC2)C1=O ZINC000014743115 558667777 /nfs/dbraw/zinc/66/77/77/558667777.db2.gz BEZAGKOBBZQIIF-UHFFFAOYSA-N 1 0 417.550 3.369 10 0 HGAERO Cc1nc(C)c(Cc2ccccc2)c(N2CC[NH+](C[C@H](O)Cc3ccccc3)CC2)n1 ZINC000036340417 569141699 /nfs/dbraw/zinc/14/16/99/569141699.db2.gz VTRPNWAAWVJRMW-XMMPIXPASA-N 1 0 416.569 3.410 10 0 HGAERO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+]1CCC[C@@H](n2ncc(N3CCC3)cc2=O)C1 ZINC000328608462 569419388 /nfs/dbraw/zinc/41/93/88/569419388.db2.gz ZCPYZUMIIMPAMQ-OAQYLSRUSA-N 1 0 418.545 3.093 10 0 HGAERO CCN(CC)c1ccc(/C=C(\C#N)C(=O)OCC[N+](C)(C)CCCOC(C)=O)cc1 ZINC000038646369 717126091 /nfs/dbraw/zinc/12/60/91/717126091.db2.gz GCVKWUUBWFDPRG-HEHNFIMWSA-N 1 0 416.542 3.013 10 0 HGAERO C[NH+](C)CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2cc3ccccc3s2)c1=O ZINC000005410541 291235069 /nfs/dbraw/zinc/23/50/69/291235069.db2.gz PNEXKGGSXLTARB-DOTOQJQBSA-N 1 0 407.539 3.237 10 0 HGAERO COCCN1c2ccccc2O[C@H]2C[C@@H](C1=O)N(Cc1ccnc3ccccc13)C2 ZINC000225480844 291236584 /nfs/dbraw/zinc/23/65/84/291236584.db2.gz RIWNHRNFBURXBN-AVRDEDQJSA-N 1 0 403.482 3.250 10 0 biogenic HGAERO Cn1ccc(CC(=O)NC[C@@H]2CCC3(CC[NH+](CCCc4ccccc4)CC3)O2)c1 ZINC000011841978 558287522 /nfs/dbraw/zinc/28/75/22/558287522.db2.gz QAGWGZBELGORRA-QHCPKHFHSA-N 1 0 409.574 3.330 10 0 HGAERO Cc1cc(Br)ccc1-c1ccc(C[NH2+]CCSc2nnnn2C)o1 ZINC000020875929 558419109 /nfs/dbraw/zinc/41/91/09/558419109.db2.gz IKERXJYBPPHBLM-UHFFFAOYSA-N 1 0 408.325 3.423 10 0 HGAERO COCCN1C(=O)C[C@@H](C[NH2+][C@H](C)Cc2ccccc2F)[C@@H]1c1cnn(C(C)C)c1 ZINC000583622934 560777611 /nfs/dbraw/zinc/77/76/11/560777611.db2.gz HPGHIQKQBILDDG-HFJQGTKSSA-N 1 0 416.541 3.360 10 0 HGAERO COCCN1C(=O)C[C@@H](C[NH2+]Cc2cccc3cc[nH]c32)[C@@H]1c1cnn(C(C)C)c1 ZINC000328608553 569419632 /nfs/dbraw/zinc/41/96/32/569419632.db2.gz ZOISENASGKQJQX-WMZHIEFXSA-N 1 0 409.534 3.271 10 0 HGAERO Cn1cc(C[N@H+](C)Cc2ccc(OC3CCN(C(=O)c4ccoc4)CC3)cc2)cn1 ZINC000011908848 558296028 /nfs/dbraw/zinc/29/60/28/558296028.db2.gz HTKCCDOPXIFWAB-UHFFFAOYSA-N 1 0 408.502 3.329 10 0 HGAERO CSC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(Cc1cccnc1)C(=O)N2CCC(C)C ZINC000014748712 558669983 /nfs/dbraw/zinc/66/99/83/558669983.db2.gz VRBHKVBDLXVWON-SFHVURJKSA-N 1 0 418.607 3.478 10 0 HGAERO CC(C)S(=O)(=O)NC[C@@H]1CCC2(CC[NH+](Cc3nc4ccccc4s3)CC2)O1 ZINC000064015153 558961641 /nfs/dbraw/zinc/96/16/41/558961641.db2.gz QGDNUHFXZYHXLJ-INIZCTEOSA-N 1 0 423.604 3.138 10 0 HGAERO CC(C)c1ccc(C[N@@H+]2CCC[C@@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1 ZINC000583621930 560777385 /nfs/dbraw/zinc/77/73/85/560777385.db2.gz VFCOMTSSVOSJTB-OAQYLSRUSA-N 1 0 410.562 3.165 10 0 HGAERO COc1cc(C[NH2+]CCOCCO)cc(Br)c1OCc1ccccc1 ZINC000010435650 568416335 /nfs/dbraw/zinc/41/63/35/568416335.db2.gz HTLAWKABDZKLKA-UHFFFAOYSA-N 1 0 410.308 3.135 10 0 HGAERO COCCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H](O)COc1ccccc1C ZINC000036095930 569090105 /nfs/dbraw/zinc/09/01/05/569090105.db2.gz GRPPLFFOXGENKZ-FQEVSTJZSA-N 1 0 403.519 3.291 10 0 HGAERO COC[C@H](O)C[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C1CCCCC1 ZINC000036157057 569101704 /nfs/dbraw/zinc/10/17/04/569101704.db2.gz BNIXCWXNPOPEDD-OAHLLOKOSA-N 1 0 405.564 3.005 10 0 HGAERO CCC(=O)N1c2ccc(S(=O)(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)cc2C[C@H]1C ZINC000009676656 571279043 /nfs/dbraw/zinc/27/90/43/571279043.db2.gz RGDVRTYGKWNFCT-FGTMMUONSA-N 1 0 421.607 3.021 10 0 HGAERO CCC(CC)C[N@@H+]1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 ZINC000011840449 132351329 /nfs/dbraw/zinc/35/13/29/132351329.db2.gz KXDHOIXRXCBJKE-UHFFFAOYSA-N 1 0 409.578 3.429 10 0 HGAERO COCc1ccc(C[N@@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538211 522972279 /nfs/dbraw/zinc/97/22/79/522972279.db2.gz VNSUITFGNNSJNZ-IBGZPJMESA-N 1 0 400.519 3.466 10 0 HGAERO O=S(=O)(N[C@H]1CCCC[C@H]1N1CC[NH+](C2CCCCC2)CC1)c1ccccc1 ZINC000020441654 560700689 /nfs/dbraw/zinc/70/06/89/560700689.db2.gz SWQJKINKTVELDM-FCHUYYIVSA-N 1 0 405.608 3.226 10 0 HGAERO CC[NH+](CC)C[C@@H](O)COc1ccc(CN2CCc3sccc3C2)cc1OC ZINC000012579622 568863558 /nfs/dbraw/zinc/86/35/58/568863558.db2.gz KUOGNHRPSTVBFP-LJQANCHMSA-N 1 0 404.576 3.397 10 0 HGAERO Cc1ccc(C[N@H+](CCN2CCOCC2)C[C@@H](O)COc2ccccc2C)c(C)c1 ZINC000036098875 569091053 /nfs/dbraw/zinc/09/10/53/569091053.db2.gz WTFTWRJUFYVIMY-XMMPIXPASA-N 1 0 412.574 3.186 10 0 HGAERO CC(=O)Oc1c(C)cc(OC[C@@H](O)C[NH2+][C@H](C)COc2ccccc2)c(C)c1C ZINC000048533624 569358460 /nfs/dbraw/zinc/35/84/60/569358460.db2.gz GZQYXLXLUVSHSX-UZLBHIALSA-N 1 0 401.503 3.334 10 0 HGAERO NC1=C(c2nc(-c3ccc(C(F)(F)F)cc3)cs2)C(=O)CN1CC[NH+]1CCCC1 ZINC000035932241 571317018 /nfs/dbraw/zinc/31/70/18/571317018.db2.gz QGRHCCSTFAUKSS-UHFFFAOYSA-N 1 0 422.476 3.437 10 0 HGAERO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)Cn3cc4c(n3)CCCCC4)CC2)c1 ZINC000004918111 132294242 /nfs/dbraw/zinc/29/42/42/132294242.db2.gz LFBCVXSSKNDXQH-UHFFFAOYSA-N 1 0 423.605 3.097 10 0 HGAERO CC[N@H+](Cc1ccncc1)[C@@H]1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)C1 ZINC000011664925 558268382 /nfs/dbraw/zinc/26/83/82/558268382.db2.gz YVOQEIXVSBJTHA-JOCHJYFZSA-N 1 0 406.530 3.335 10 0 HGAERO Cc1cc(-c2ccc(C[NH2+]CCSc3nnnn3C)o2)ccc1Br ZINC000020875797 558419189 /nfs/dbraw/zinc/41/91/89/558419189.db2.gz JYSZMZDQKWQVMR-UHFFFAOYSA-N 1 0 408.325 3.423 10 0 HGAERO COc1cccc(C[NH2+]CCN2CCOCC2)c1OCc1ccc(F)cc1Cl ZINC000020876249 558419326 /nfs/dbraw/zinc/41/93/26/558419326.db2.gz ZCFISFXWPHNATN-UHFFFAOYSA-N 1 0 408.901 3.489 10 0 HGAERO COC(=O)[C@@H]1C[NH2+]CC12CCN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 ZINC000725262291 559169360 /nfs/dbraw/zinc/16/93/60/559169360.db2.gz OLXNJIPOMNOPSJ-QFIPXVFZSA-N 1 0 420.509 3.410 10 0 HGAERO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+](CCOc2ccc(OC)cc2)CC1 ZINC000583615987 560776413 /nfs/dbraw/zinc/77/64/13/560776413.db2.gz ZWJZDOIYNYBDBI-LJQANCHMSA-N 1 0 417.506 3.336 10 0 HGAERO CC(C)c1ccc(C[N@@H+]2CCC[C@H](n3ncc(N4CCC(O)CC4)cc3=O)C2)cc1 ZINC000583621929 560777391 /nfs/dbraw/zinc/77/73/91/560777391.db2.gz VFCOMTSSVOSJTB-NRFANRHFSA-N 1 0 410.562 3.165 10 0 HGAERO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2cccc(OC)c2)C[C@@H]2CCCO2)cc1 ZINC000036100285 569091399 /nfs/dbraw/zinc/09/13/99/569091399.db2.gz HWRHVVKGPJBHOZ-CVDCTZTESA-N 1 0 401.503 3.125 10 0 HGAERO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)NCCC[NH+]1CCCCCC1 ZINC000007005443 569198554 /nfs/dbraw/zinc/19/85/54/569198554.db2.gz MHVPQMIRIAYEHZ-UHFFFAOYSA-N 1 0 407.536 3.203 10 0 HGAERO C[NH+]1CCN(C[C@H](CO)NC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 ZINC000675058558 569258661 /nfs/dbraw/zinc/25/86/61/569258661.db2.gz LPIVVHXERSMXMC-AREMUKBSSA-N 1 0 415.581 3.176 10 0 HGAERO CCCOc1c(Br)cc(CNCCC[NH2+]CCO)cc1Br ZINC000020967572 558424786 /nfs/dbraw/zinc/42/47/86/558424786.db2.gz RPQASRQRKRRQGV-UHFFFAOYSA-N 1 0 424.177 3.062 10 0 HGAERO COc1c(Br)cc(Br)cc1C[NH2+]CCCN1CCCC1=O ZINC000013727826 558585189 /nfs/dbraw/zinc/58/51/89/558585189.db2.gz LFFXTKDOKCGDLB-UHFFFAOYSA-N 1 0 420.145 3.322 10 0 HGAERO CC(C)(C)OC(=O)NC1CC[NH+]([C@@H]2CCN(C(=O)OCc3ccccc3)C2)CC1 ZINC000261507536 568820746 /nfs/dbraw/zinc/82/07/46/568820746.db2.gz JQPNCWIOSGRQSI-LJQANCHMSA-N 1 0 403.523 3.387 10 0 HGAERO O=S(=O)(Nc1ccc(N2CCC([NH2+]C[C@H]3CCCO3)CC2)cc1)c1ccccc1 ZINC000012246660 132357813 /nfs/dbraw/zinc/35/78/13/132357813.db2.gz RRMDNGMUXKMGFN-OAQYLSRUSA-N 1 0 415.559 3.225 10 0 HGAERO COCc1ccc(C[N@@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)o1 ZINC000020538209 522971421 /nfs/dbraw/zinc/97/14/21/522971421.db2.gz VNSUITFGNNSJNZ-LJQANCHMSA-N 1 0 400.519 3.466 10 0 HGAERO CC[NH+](CC)CCN1C(=O)CC[C@@H]2CN(C(=O)/C=C/c3cccc(F)c3)CC[C@@H]21 ZINC000012099844 558325883 /nfs/dbraw/zinc/32/58/83/558325883.db2.gz KVLGORBNFPQERO-ANXGTHGUSA-N 1 0 401.526 3.020 10 0 HGAERO COc1cc(CN2C(=O)CC[C@@H]3C[N@@H+](CC=C(C)C)CC[C@@H]32)cc(OC)c1OC ZINC000012125773 558331254 /nfs/dbraw/zinc/33/12/54/558331254.db2.gz VKRMJEZRVOSFTH-MOPGFXCFSA-N 1 0 402.535 3.492 10 0 HGAERO CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@@H]([NH2+]CC1(O)CCCCC1)CC2 ZINC000014749552 558670378 /nfs/dbraw/zinc/67/03/78/558670378.db2.gz LBDUACHCBTYXSI-IBGZPJMESA-N 1 0 416.610 3.307 10 0 HGAERO CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H]([NH2+]CC1(O)CCCCC1)CC2 ZINC000014749551 558670458 /nfs/dbraw/zinc/67/04/58/558670458.db2.gz LBDUACHCBTYXSI-LJQANCHMSA-N 1 0 416.610 3.307 10 0 HGAERO CCOc1ccc(-c2nc(C[N@@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)c(C)o2)cc1 ZINC000015074367 558715172 /nfs/dbraw/zinc/71/51/72/558715172.db2.gz WZRGCATZFPSUCL-LJQANCHMSA-N 1 0 413.518 3.120 10 0 HGAERO Cc1cc(C)nc(CNCc2cccc(OC[C@H](O)C[N@@H+](C)C3CCCCC3)c2)n1 ZINC000012303673 568464827 /nfs/dbraw/zinc/46/48/27/568464827.db2.gz GPEMIEKBOPEVCP-JOCHJYFZSA-N 1 0 412.578 3.387 10 0 HGAERO Cc1ccc(-c2ccc(N3CCC(C(=O)NCCC[NH+]4CCCC4)CC3)nn2)cc1 ZINC000035398484 569035141 /nfs/dbraw/zinc/03/51/41/569035141.db2.gz GXHPDTFRWOPJPH-UHFFFAOYSA-N 1 0 407.562 3.271 10 0 HGAERO O[C@H](C[N@@H+]1C[C@H]2CCC[C@@]2(c2nc(-c3cccnc3)no2)C1)c1c(F)cccc1F ZINC000328604634 569417743 /nfs/dbraw/zinc/41/77/43/569417743.db2.gz KMBVYRSSOAGOJA-YBOAYWMSSA-N 1 0 412.440 3.497 10 0 HGAERO C=C1C(NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000009286536 571245070 /nfs/dbraw/zinc/24/50/70/571245070.db2.gz LJFOSVWIILVOFO-IYBDPMFKSA-N 1 0 405.564 3.126 10 0 HGAERO CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@H]([NH2+]CCc1cccc(F)c1)CC2 ZINC000014733228 558666076 /nfs/dbraw/zinc/66/60/76/558666076.db2.gz QVKRHFPGDZTBJV-GOSISDBHSA-N 1 0 410.493 3.114 10 0 HGAERO CC(C)C[NH+]1CCC(O)(c2ccc3oc(C(=O)NC[C@H]4CCCO4)cc3c2)CC1 ZINC000015067717 558710415 /nfs/dbraw/zinc/71/04/15/558710415.db2.gz GJSUBSTWCAWOSB-LJQANCHMSA-N 1 0 400.519 3.281 10 0 HGAERO Cc1c(C[N@@H+]2CCC[C@H]2c2nc(-c3ccncc3)no2)c2ccccc2n1CC(N)=O ZINC000055107945 558872838 /nfs/dbraw/zinc/87/28/38/558872838.db2.gz JCJDMOHVNSEKOD-FQEVSTJZSA-N 1 0 416.485 3.217 10 0 HGAERO CCN1CC[NH+](CCCCNC(=O)c2cc3c(s2)c2ccccc2oc3=O)CC1 ZINC000020104804 568588200 /nfs/dbraw/zinc/58/82/00/568588200.db2.gz BQFUXMYENMPOIW-UHFFFAOYSA-N 1 0 413.543 3.155 10 0 HGAERO CCC[NH+]1CCN(C(=O)Cc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)CC1 ZINC000020437074 568607232 /nfs/dbraw/zinc/60/72/32/568607232.db2.gz LMIANCVWGUEXJA-UHFFFAOYSA-N 1 0 405.546 3.418 10 0 HGAERO Cc1nc(C)c(Cc2ccccc2)c(N2CC[NH+](C[C@@H](O)Cc3ccccc3)CC2)n1 ZINC000036340418 569141666 /nfs/dbraw/zinc/14/16/66/569141666.db2.gz VTRPNWAAWVJRMW-DEOSSOPVSA-N 1 0 416.569 3.410 10 0 HGAERO OC[C@@H](CN1CCOCC1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000675058775 569258682 /nfs/dbraw/zinc/25/86/82/569258682.db2.gz XKSGGRLNUQAZJX-RUZDIDTESA-N 1 0 402.538 3.261 10 0 HGAERO C[C@H]1/C(=C/C(=O)OCC[NH+](C)C)CC[C@H]2[C@H]1C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@@]12C ZINC000013525418 291241870 /nfs/dbraw/zinc/24/18/70/291241870.db2.gz GMHWATCMBXIANN-IOJUAHGHSA-N 1 0 405.579 3.456 10 0 biogenic,in-vitro HGAERO CC(C)NC(=O)[C@@H]1C[C@@H]([NH2+]Cc2cccnc2)CN1Cc1ccc2ccccc2c1 ZINC000045291038 519714995 /nfs/dbraw/zinc/71/49/95/519714995.db2.gz JWMYDAYZOBYZFN-RPWUZVMVSA-N 1 0 402.542 3.492 10 0 HGAERO CN(C(=O)c1csc(NC(=O)c2ccccc2C(F)(F)F)n1)[C@@H]1CC[N@H+](C)C1 ZINC000040355951 523963395 /nfs/dbraw/zinc/96/33/95/523963395.db2.gz MYBVKJZTHUZWCO-LLVKDONJSA-N 1 0 412.437 3.190 10 0 HGAERO Cc1cnc(CNC(=O)C2([N@H+](C)CCc3ccccc3)Cc3ccccc3C2)cn1 ZINC000012316038 558379401 /nfs/dbraw/zinc/37/94/01/558379401.db2.gz HEMMGOHNZXCIRS-UHFFFAOYSA-N 1 0 400.526 3.113 10 0 HGAERO CCOc1cc(C[NH2+]CCSc2nnnn2C)ccc1OCc1ccc(C)cc1 ZINC000020874344 558418678 /nfs/dbraw/zinc/41/86/78/558418678.db2.gz VSOGYKOVCZEFLT-UHFFFAOYSA-N 1 0 413.547 3.378 10 0 HGAERO Cn1nc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c2c1-c1ccccc1OC2 ZINC000015674283 568962802 /nfs/dbraw/zinc/96/28/02/568962802.db2.gz NPHGAIJZIMKDFW-UHFFFAOYSA-N 1 0 402.498 3.374 10 0 HGAERO CCOC[C@@H](O)C[N@H+](CCc1nc(-c2cccc(OC)c2)no1)Cc1ccccc1 ZINC000036154778 569101010 /nfs/dbraw/zinc/10/10/10/569101010.db2.gz AHZDOVODTGFXRJ-FQEVSTJZSA-N 1 0 411.502 3.187 10 0 HGAERO C[NH+](C)CCNc1nc2nn(Cc3ccccc3)c(N)c2c(-c2cccc(F)c2)n1 ZINC000037361092 569283612 /nfs/dbraw/zinc/28/36/12/569283612.db2.gz TYSDLQMCWHTHNW-UHFFFAOYSA-N 1 0 405.481 3.236 10 0 HGAERO COCCN1C(=O)C[C@@H](C[NH2+][C@@H]2CCc3ccccc3C2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328603358 569416925 /nfs/dbraw/zinc/41/69/25/569416925.db2.gz FWARGVMGMDMTFY-BGWNEDDSSA-N 1 0 410.562 3.147 10 0 HGAERO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[N@H+](Cc2cccc3ccccc32)C1 ZINC000328603548 569417064 /nfs/dbraw/zinc/41/70/64/569417064.db2.gz GLCFFZGWHDCSIA-OAQYLSRUSA-N 1 0 418.541 3.195 10 0 HGAERO CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H]([NH2+]CCc1cccc(F)c1)CC2 ZINC000014733229 558666086 /nfs/dbraw/zinc/66/60/86/558666086.db2.gz QVKRHFPGDZTBJV-SFHVURJKSA-N 1 0 410.493 3.114 10 0 HGAERO COc1ccc(CN2C(=O)N(C)C3(CC[NH+](C/C=C/c4ccco4)CC3)C2=O)cc1 ZINC000014537507 559167849 /nfs/dbraw/zinc/16/78/49/559167849.db2.gz JWGILULFDWPCNV-HWKANZROSA-N 1 0 409.486 3.230 10 0 HGAERO CC(C)c1ccc2c(c1)[C@@]1(C[C@H]1C(=O)N1CCC([N@H+](C)CCCO)CC1)CCO2 ZINC000583622985 560776399 /nfs/dbraw/zinc/77/63/99/560776399.db2.gz FNBKPUJXXDWZPN-URXFXBBRSA-N 1 0 400.563 3.155 10 0 HGAERO Cc1cc(C)nc(CNCc2cccc(OC[C@@H](O)C[N@@H+](C)C3CCCCC3)c2)n1 ZINC000012303674 568464940 /nfs/dbraw/zinc/46/49/40/568464940.db2.gz GPEMIEKBOPEVCP-QFIPXVFZSA-N 1 0 412.578 3.387 10 0 HGAERO Cc1ccc(C[N@H+](CCN2CCOCC2)C[C@H](O)COc2ccccc2C)c(C)c1 ZINC000036098873 569090980 /nfs/dbraw/zinc/09/09/80/569090980.db2.gz WTFTWRJUFYVIMY-DEOSSOPVSA-N 1 0 412.574 3.186 10 0 HGAERO CCOC[C@H](O)C[N@H+](CCc1nc(-c2cccc(OC)c2)no1)Cc1ccccc1 ZINC000036154775 569100951 /nfs/dbraw/zinc/10/09/51/569100951.db2.gz AHZDOVODTGFXRJ-HXUWFJFHSA-N 1 0 411.502 3.187 10 0 HGAERO c1ccc2c(c1)CC[N@@H+](C1CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)CC1)C2 ZINC000012430336 558405041 /nfs/dbraw/zinc/40/50/41/558405041.db2.gz BZPZMJHUKWUGGN-UHFFFAOYSA-N 1 0 418.497 3.488 10 0 HGAERO Cc1ccc(COc2ccc(Br)cc2CNCCC[NH2+]CCO)cc1 ZINC000013733227 558587508 /nfs/dbraw/zinc/58/75/08/558587508.db2.gz AMPKSTVKTMPWHF-UHFFFAOYSA-N 1 0 407.352 3.398 10 0 HGAERO CC1CCN(C(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CCOCC2)CC1 ZINC000014988492 558693570 /nfs/dbraw/zinc/69/35/70/558693570.db2.gz LNPRORXQXDXQHR-BJKOFHAPSA-N 1 0 413.606 3.248 10 0 HGAERO Cc1nc(C(=O)NCCCN2CCCc3ccccc32)c(C)n1C1CC[NH+](C)CC1 ZINC000065257292 558728283 /nfs/dbraw/zinc/72/82/83/558728283.db2.gz BIBLSZKOOZNVIZ-UHFFFAOYSA-N 1 0 409.578 3.339 10 0 HGAERO COC(=O)c1sc2nc(C[N@H+](C)[C@@H]3CCOC3)ccc2c1NC(=O)c1ccoc1 ZINC000055254383 558877597 /nfs/dbraw/zinc/87/75/97/558877597.db2.gz KCXVNZFQLZMPSL-CQSZACIVSA-N 1 0 415.471 3.149 10 0 HGAERO COC(=O)c1sc2nc(C[N@H+](C)[C@H]3CCOC3)ccc2c1NC(=O)c1ccoc1 ZINC000055254386 558877618 /nfs/dbraw/zinc/87/76/18/558877618.db2.gz KCXVNZFQLZMPSL-AWEZNQCLSA-N 1 0 415.471 3.149 10 0 HGAERO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[NH2+]1)[C@H]2O5 ZINC000022065362 558986396 /nfs/dbraw/zinc/98/63/96/558986396.db2.gz YOYLLRBMGQRFTN-MFTXEFKUSA-N 1 0 413.558 3.291 10 0 in-vitro HGAERO COc1ccc(CC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)cc1 ZINC000020114389 568589093 /nfs/dbraw/zinc/58/90/93/568589093.db2.gz MCZJNUOUQFBDII-UHFFFAOYSA-N 1 0 404.514 3.485 10 0 HGAERO O=C(c1cccn1-c1nnc(N2CCCC2)s1)N1CCC([NH+]2CCCCC2)CC1 ZINC000020980777 568654647 /nfs/dbraw/zinc/65/46/47/568654647.db2.gz JCWOVUSLTOHLMQ-UHFFFAOYSA-N 1 0 414.579 3.020 10 0 HGAERO Cc1ccc(-n2c(CC(=O)NCC[NH+]3CCCCCC3)c3[nH]cccc-3c2=O)cc1 ZINC000096386974 568743683 /nfs/dbraw/zinc/74/36/83/568743683.db2.gz GZMPMWPHDOKAHJ-OAQYLSRUSA-N 1 0 406.530 3.474 10 0 HGAERO CC[C@H](C[N@H+](C)Cc1ccccc1)NC(=O)c1ccc(-n2nnc3cccnc32)cc1 ZINC000064896435 569363749 /nfs/dbraw/zinc/36/37/49/569363749.db2.gz BWYYRWSIFBXVQG-HXUWFJFHSA-N 1 0 414.513 3.456 10 0 HGAERO CCCOc1c(Br)cc(C[NH2+]CCOCCO)cc1Br ZINC000020926972 558423895 /nfs/dbraw/zinc/42/38/95/558423895.db2.gz RGFNWAJMDLRWSB-UHFFFAOYSA-N 1 0 411.134 3.099 10 0 HGAERO CCCOc1c(C[NH2+]CCCN2CCOCC2)cc(Br)cc1OC ZINC000020968373 558425256 /nfs/dbraw/zinc/42/52/56/558425256.db2.gz HCJNJHJGYIBHNU-UHFFFAOYSA-N 1 0 401.345 3.058 10 0 HGAERO CCOc1cccc(C[NH2+]CCSc2nnnn2C)c1OCc1ccccc1F ZINC000013729965 558586054 /nfs/dbraw/zinc/58/60/54/558586054.db2.gz DGWAMJNOLDOFQJ-UHFFFAOYSA-N 1 0 417.510 3.209 10 0 HGAERO CC[NH+](CC)CCNC(=O)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2 ZINC000021166631 568674900 /nfs/dbraw/zinc/67/49/00/568674900.db2.gz MKECEDIUHJFNFK-UHFFFAOYSA-N 1 0 412.964 3.427 10 0 HGAERO C[NH+](C)CCNC(=O)c1coc(CN(Cc2ccccc2)Cc2ccccc2F)n1 ZINC000036073076 569086362 /nfs/dbraw/zinc/08/63/62/569086362.db2.gz PHOBFOYMBDFGBU-UHFFFAOYSA-N 1 0 410.493 3.308 10 0 HGAERO COCCN1C(=O)C[C@@H](C[NH2+][C@H]2CCc3ccccc3C2)[C@@H]1c1cnn(C(C)C)c1 ZINC000328603359 569416936 /nfs/dbraw/zinc/41/69/36/569416936.db2.gz FWARGVMGMDMTFY-ODGPQVTHSA-N 1 0 410.562 3.147 10 0 HGAERO