smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)C(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)[N@@H+]2C ZINC000027305612 190654497 /nfs/dbraw/zinc/65/44/97/190654497.db2.gz VWDKIWRYOHFUPV-WJFTUGDTSA-N 1 0 314.473 3.430 1 0 DGAFRO c1nnn2c1C[NH2+]Cc1cc(-c3cc4ccccc4o3)ccc1-2 ZINC000072138474 191047793 /nfs/dbraw/zinc/04/77/93/191047793.db2.gz PCDSBOZPACHJAF-UHFFFAOYSA-N 1 0 302.337 3.284 3 0 DGAFRO CC(C)CNc1[nH+]cc(C(N)=O)c2[nH]c3ccc(F)cc3c21 ZINC000072122823 191041604 /nfs/dbraw/zinc/04/16/04/191041604.db2.gz UQYAMLLLVAMXSQ-UHFFFAOYSA-N 1 0 300.337 3.022 1 0 DGAFRO C[C@H]1CCC[C@@H]1[N@@H+]1CC[C@H](NC(=O)c2ccc(Cl)cc2)C1 ZINC000084652035 192452084 /nfs/dbraw/zinc/45/20/84/192452084.db2.gz YQJCVJQFIONKCN-RCBQFDQVSA-N 1 0 306.837 3.333 1 0 DGAFRO COc1cc2c(cc1OC)[C@H](c1ccc(N)cc1)[C@@H]1CCC[NH2+][C@H]21 ZINC000002017649 180906151 /nfs/dbraw/zinc/90/61/51/180906151.db2.gz UTQZYUJKGSTGHD-KPOBHBOGSA-N 1 0 324.424 3.472 1 0 DGAFRO CCCC[NH2+]C[C@H](O)Cn1c2ccccc2c2c1CCCC2 ZINC000073196696 191290241 /nfs/dbraw/zinc/29/02/41/191290241.db2.gz VTNKXNAIJLISBW-HNNXBMFYSA-N 1 0 300.446 3.271 1 0 DGAFRO O[C@@]1(COc2ccc(-c3ccccc3)cc2)C[NH+]2CCC1CC2 ZINC000003795457 181045830 /nfs/dbraw/zinc/04/58/30/181045830.db2.gz DIAZCVPBGMQKAD-HXUWFJFHSA-N 1 0 309.409 3.189 1 0 DGAFRO CN(C)c1ncnc2ccc(-c3ccccc3C[NH+](C)C)cc21 ZINC000004239273 181086902 /nfs/dbraw/zinc/08/69/02/181086902.db2.gz BFFWSZKKDZVQMS-UHFFFAOYSA-N 1 0 306.413 3.424 1 0 DGAFRO COc1ccc2c(c1)CCc1cc(OC)ccc1[N+](=O)N2O ZINC000005552057 181256238 /nfs/dbraw/zinc/25/62/38/181256238.db2.gz PSEWIQFVVLQNNL-UHFFFAOYSA-N 1 0 300.314 3.238 1 0 DGAFRO O=C(NCCC[NH+]1CCCC1)c1csc2c1CCCCC2 ZINC000006805803 181391648 /nfs/dbraw/zinc/39/16/48/181391648.db2.gz AYBQDLPRWJXBKZ-UHFFFAOYSA-N 1 0 306.475 3.233 1 0 DGAFRO COc1cccc(OC)c1-c1cccc2c1OC[C@H]([NH+](C)C)C2 ZINC000013581267 181864911 /nfs/dbraw/zinc/86/49/11/181864911.db2.gz KDVINCOUYWJUMK-CQSZACIVSA-N 1 0 313.397 3.236 1 0 DGAFRO C[NH2+]C1CN([C@H]2c3ccccc3CCc3ccc(Cl)cc32)C1 ZINC000019368333 182120061 /nfs/dbraw/zinc/12/00/61/182120061.db2.gz NKXUMYSBPSETEK-IBGZPJMESA-N 1 0 312.844 3.432 1 0 DGAFRO Fc1ccc2[nH]c([C@@H]3CCC[N@@H+]3CCCn3cccn3)nc2c1 ZINC000020118786 182189461 /nfs/dbraw/zinc/18/94/61/182189461.db2.gz APMFGVSLXWBVNW-INIZCTEOSA-N 1 0 313.380 3.126 1 0 DGAFRO CCC[NH+](CCC)CCc1ccc(NC(C)=O)c(NC(C)=O)c1 ZINC000027325485 182468340 /nfs/dbraw/zinc/46/83/40/182468340.db2.gz DQUNPIJLSIFDKT-UHFFFAOYSA-N 1 0 319.449 3.268 1 0 DGAFRO C[NH2+][C@H](c1ccccc1)C(C)(C)C(=O)NCCc1ccccc1 ZINC000027561717 182478518 /nfs/dbraw/zinc/47/85/18/182478518.db2.gz PLNQOLJVFFNRAF-GOSISDBHSA-N 1 0 310.441 3.332 1 0 DGAFRO Fc1cccc(O[C@H](c2ccccc2)[C@H]2C[NH2+]CCO2)c1F ZINC000029050439 182549900 /nfs/dbraw/zinc/54/99/00/182549900.db2.gz IJMPFBJUROFOGZ-NVXWUHKLSA-N 1 0 305.324 3.073 1 0 DGAFRO C[NH+]1CCC(COc2nc3sccc3n3cccc23)CC1 ZINC000040424131 183064999 /nfs/dbraw/zinc/06/49/99/183064999.db2.gz JEMRIHCHTREYNO-UHFFFAOYSA-N 1 0 301.415 3.270 1 0 DGAFRO C[NH+](C)CCN1Cc2ccccc2-c2c3ccccc3[nH]c2C1=O ZINC000043013661 183327706 /nfs/dbraw/zinc/32/77/06/183327706.db2.gz BZPAXWWRRAVZLU-UHFFFAOYSA-N 1 0 319.408 3.352 1 0 DGAFRO C[N@@H+]1CC[C@@H](OC(=O)C(C)(c2ccccc2)c2ccccc2)C1 ZINC000043072039 183334190 /nfs/dbraw/zinc/33/41/90/183334190.db2.gz PSENLAALRJIGEA-GOSISDBHSA-N 1 0 309.409 3.240 1 0 DGAFRO [NH3+][C@H](Cc1ccc(F)cc1)c1csc(Nc2cnccn2)n1 ZINC000061905437 184193943 /nfs/dbraw/zinc/19/39/43/184193943.db2.gz FELJLNOHEWOSHB-GFCCVEGCSA-N 1 0 315.377 3.058 3 0 DGAFRO CSc1ncnc2c1ncn2CCC[NH2+]CC1CCCCC1 ZINC000061922436 184195829 /nfs/dbraw/zinc/19/58/29/184195829.db2.gz LIHUFSGWSZTMGP-UHFFFAOYSA-N 1 0 319.478 3.108 3 0 DGAFRO C[N@@H+]1C[C@@]2(CCc3ccccc3C2=O)[C@H]2c3ccccc3OC[C@H]21 ZINC000064573554 184300581 /nfs/dbraw/zinc/30/05/81/184300581.db2.gz CGSBCTDTTNGMED-LMNJBCLMSA-N 1 0 319.404 3.292 1 0 DGAFRO [NH3+][C@H]1CN(c2ccccc2)CC[C@@H]1c1cc(F)c(F)cc1F ZINC000028707295 134671764 /nfs/dbraw/zinc/67/17/64/134671764.db2.gz QRKBNWRTCCHLLG-PXAZEXFGSA-N 1 0 306.331 3.425 1 0 DGAFRO Cn1ccc2cc(N3CC[NH2+]C[C@H]3Cc3ccccc3)ccc21 ZINC000053243537 134768320 /nfs/dbraw/zinc/76/83/20/134768320.db2.gz UKQYNWZANZHZLT-LJQANCHMSA-N 1 0 305.425 3.199 1 0 DGAFRO C[NH2+]C[C@H](O)c1ccc(O)c(CC(C)(C)Cc2ccco2)c1 ZINC000085510740 560073894 /nfs/dbraw/zinc/07/38/94/560073894.db2.gz PCKZVOLMUWDHNF-KRWDZBQOSA-N 1 0 303.402 3.049 1 0 biogenic,in-vitro DGAFRO CN(CC[NH+](C)C)C(=O)[C@H](Cc1ccccc1)c1ccccc1 ZINC000095554324 185379684 /nfs/dbraw/zinc/37/96/84/185379684.db2.gz FWYJZMBOVMTFTL-LJQANCHMSA-N 1 0 310.441 3.033 1 0 DGAFRO O=C1Cc2cscc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000095604212 185382339 /nfs/dbraw/zinc/38/23/39/185382339.db2.gz HXAXLNIPRJBQGU-UHFFFAOYSA-N 1 0 313.422 3.339 1 0 DGAFRO O=C1Cc2ccccc2N1C1CC[NH+](C[C@H]2C[C@@H]3CC[C@H]2C3)CC1 ZINC000095607311 185382820 /nfs/dbraw/zinc/38/28/20/185382820.db2.gz LJPUZFQIXKYVEE-SOLBZPMBSA-N 1 0 324.468 3.476 1 0 DGAFRO C[N@@H+]1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@@H]1CO ZINC000082152493 192362379 /nfs/dbraw/zinc/36/23/79/192362379.db2.gz YGTOBHZRTULFTF-QGZVFWFLSA-N 1 0 320.436 3.150 1 0 DGAFRO NC(=O)n1ccc2ccc(-c3ccc(C[NH+]4CCCC4)cc3)nc21 ZINC000103236259 185440137 /nfs/dbraw/zinc/44/01/37/185440137.db2.gz MBEJLTVHGUPNIL-UHFFFAOYSA-N 1 0 320.396 3.226 1 0 DGAFRO CC[NH+]1CCN([C@@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072101653 191036542 /nfs/dbraw/zinc/03/65/42/191036542.db2.gz RZHOXPWKGHGNBH-SFHVURJKSA-N 1 0 315.848 3.462 1 0 DGAFRO O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC([NH+]2CCCCC2)CC1 ZINC000138510409 186017944 /nfs/dbraw/zinc/01/79/44/186017944.db2.gz JDXZPNWQDNHHSU-MOPGFXCFSA-N 1 0 312.457 3.267 1 0 DGAFRO NC(=O)c1c[nH+]c(NC2CCCC2)c2c3cc(F)ccc3[nH]c21 ZINC000072125024 191041815 /nfs/dbraw/zinc/04/18/15/191041815.db2.gz DZPVFVSIJWSCAA-UHFFFAOYSA-N 1 0 312.348 3.309 1 0 DGAFRO CCOc1cccc(-c2nc(CN(C)CCC[NH+](C)C)co2)c1 ZINC000072141509 191049773 /nfs/dbraw/zinc/04/97/73/191049773.db2.gz ZDEMYQLTYDHZLD-UHFFFAOYSA-N 1 0 317.433 3.124 1 0 DGAFRO Cc1ccc2cc(C[NH+]3CC(c4ccncc4)C3)c(=O)[nH]c2c1 ZINC000072147527 191052416 /nfs/dbraw/zinc/05/24/16/191052416.db2.gz PODADTOWSWFDEE-UHFFFAOYSA-N 1 0 305.381 3.243 1 0 DGAFRO CC(C)(C)CC(=O)Oc1ccc([C@@H](O)C[NH2+]C(C)(C)C)cc1O ZINC000149692576 186052635 /nfs/dbraw/zinc/05/26/35/186052635.db2.gz PDAZSNIOAULNPS-AWEZNQCLSA-N 1 0 323.433 3.155 1 0 DGAFRO O=C1O[C@@]2(CN1c1ccc3sccc3c1)C[NH+]1CCC2CC1 ZINC000003964502 181059495 /nfs/dbraw/zinc/05/94/95/181059495.db2.gz LBFUJDBHOHXJQO-QGZVFWFLSA-N 1 0 314.410 3.322 1 0 DGAFRO Cc1noc(C)c1-c1ccc2ncnc(NC3CC[NH2+]CC3)c2c1 ZINC000004266593 181090300 /nfs/dbraw/zinc/09/03/00/181090300.db2.gz MDYSDJUCIHVMDB-UHFFFAOYSA-N 1 0 323.400 3.066 1 0 DGAFRO C[N@H+]1[C@@H]2CC[C@H]1CC[C@H]2OC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000005700258 181274313 /nfs/dbraw/zinc/27/43/13/181274313.db2.gz UIGHAFKYTZOCKS-ANUUYTJMSA-N 1 0 303.446 3.371 1 0 DGAFRO C[NH+](C)CCNC(=O)c1cccc2c1Oc1ccccc1S2 ZINC000005957834 181300575 /nfs/dbraw/zinc/30/05/75/181300575.db2.gz QVVYVKUVJLYNNZ-UHFFFAOYSA-N 1 0 314.410 3.235 1 0 DGAFRO CC(C)[NH+](CCn1cnc2c3ccccc3nc-2c1O)C(C)C ZINC000013638956 181871911 /nfs/dbraw/zinc/87/19/11/181871911.db2.gz FWFYZCHEUMOZTO-UHFFFAOYSA-N 1 0 312.417 3.361 1 0 DGAFRO Oc1cccc([C@@]23CC[NH2+][C@@H](Cc4[nH]c5ccccc5c42)C3)c1 ZINC000013741141 181887103 /nfs/dbraw/zinc/88/71/03/181887103.db2.gz RVVJNSINJRWUTI-XOBRGWDASA-N 1 0 304.393 3.468 1 0 DGAFRO Cc1ccc(-n2cccn2)c(CN2CCC[C@H]([NH+]3CCCC3)C2)c1 ZINC000020600724 182236386 /nfs/dbraw/zinc/23/63/86/182236386.db2.gz BMNGFOWSXJEZTN-IBGZPJMESA-N 1 0 324.472 3.241 1 0 DGAFRO CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1C[NH2+]CC(C)C ZINC000029128317 182552609 /nfs/dbraw/zinc/55/26/09/182552609.db2.gz QPWPMQLSJRESDN-HKUYNNGSSA-N 1 0 302.462 3.058 1 0 DGAFRO C[NH2+]C[C@@H]1OCc2ccccc2[C@@H]1Oc1cc(F)ccc1C ZINC000040975467 183153664 /nfs/dbraw/zinc/15/36/64/183153664.db2.gz TUPKUZCHBMCYHC-ROUUACIJSA-N 1 0 301.361 3.372 1 0 DGAFRO O=C(c1cc2ccccc2o1)N1CC[NH2+][C@@H](Cc2ccccc2)C1 ZINC000042920211 183317933 /nfs/dbraw/zinc/31/79/33/183317933.db2.gz HCKHQWJMBUCPFW-KRWDZBQOSA-N 1 0 320.392 3.090 1 0 DGAFRO CCCCCCNC(=O)c1ccc(C(=O)CC[NH+](C)C)cc1 ZINC000043070195 183334517 /nfs/dbraw/zinc/33/45/17/183334517.db2.gz BARBHIHQBFLEIN-UHFFFAOYSA-N 1 0 304.434 3.131 1 0 in-vivo DGAFRO COC(=O)[C@H](c1cc(Cl)cc(Cl)c1)[C@H]1CCCC[NH2+]1 ZINC000064413795 184296566 /nfs/dbraw/zinc/29/65/66/184296566.db2.gz DRFWSKBVUOJFQQ-CHWSQXEVSA-N 1 0 302.201 3.392 1 0 in-vivo DGAFRO CC[NH+](CC)Cc1c2ccoc2c(OC)c2oc(=O)ccc12 ZINC000064559353 184299728 /nfs/dbraw/zinc/29/97/28/184299728.db2.gz ODYRTDKMHMPKNZ-UHFFFAOYSA-N 1 0 301.342 3.390 1 0 DGAFRO Fc1ccc(-c2csc([C@@H]3C[N@@H+]4CCC[C@@H]4CO3)n2)cc1 ZINC000102662537 431995954 /nfs/dbraw/zinc/99/59/54/431995954.db2.gz UJWXLWUUCKHORS-HIFRSBDPSA-N 1 0 304.390 3.485 1 0 DGAFRO NC(=[NH2+])c1cc2c(cccc2O[C@H](CO)c2ccccc2)s1 ZINC000045357362 581096598 /nfs/dbraw/zinc/09/65/98/581096598.db2.gz TYQUIMNJDNFTJV-CQSZACIVSA-N 1 0 312.394 3.298 1 0 DGAFRO Cc1cc2cccc(NC(=O)N3CC[C@@H]4CC[C@H](C3)[N@@H+]4C)c2o1 ZINC000095511985 185376460 /nfs/dbraw/zinc/37/64/60/185376460.db2.gz IENKWZFQSISYDJ-LSDHHAIUSA-N 1 0 313.401 3.442 1 0 DGAFRO CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000095549140 185379170 /nfs/dbraw/zinc/37/91/70/185379170.db2.gz JHKFTIBAMCJBQD-BSDSXHPESA-N 1 0 301.430 3.378 1 0 DGAFRO COc1cc(/C(c2ccc[nH]2)=C2\C=CC=[NH+]2)cc(OC)c1OC ZINC000096914200 185391175 /nfs/dbraw/zinc/39/11/75/185391175.db2.gz HDCTYQXFCKMUQB-VKAVYKQESA-N 1 0 310.353 3.441 1 0 DGAFRO CCCCNc1[nH+]cc(C(N)=O)c2[nH]c3ccc(F)cc3c21 ZINC000072123268 191042335 /nfs/dbraw/zinc/04/23/35/191042335.db2.gz INKVVMVGSICIEZ-UHFFFAOYSA-N 1 0 300.337 3.166 1 0 DGAFRO CSc1nn(-c2ccccc2)c2cc(N3CC[NH2+]CC3)ccc21 ZINC000072177095 191071430 /nfs/dbraw/zinc/07/14/30/191071430.db2.gz FYQZFEWDWQJWRB-UHFFFAOYSA-N 1 0 324.453 3.157 1 0 DGAFRO CN(CCC[NH+](C)C)Cc1coc(-c2ccccc2Cl)n1 ZINC000072180790 191072099 /nfs/dbraw/zinc/07/20/99/191072099.db2.gz RMXZNVNCLHVOOT-UHFFFAOYSA-N 1 0 307.825 3.379 1 0 DGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc(C)cc2)C1C(=O)OC ZINC000000229038 180732575 /nfs/dbraw/zinc/73/25/75/180732575.db2.gz JZPBLGSLWZLGAP-DXFLKOCDSA-N 1 0 315.369 3.416 1 0 DGAFRO O=c1c2cccc3c2c(cn1[C@@H]1C[NH+]2CCC1CC2)CCCC3 ZINC000003795822 181046016 /nfs/dbraw/zinc/04/60/16/181046016.db2.gz ZQKHVGQLGVEBHY-GOSISDBHSA-N 1 0 308.425 3.147 1 0 DGAFRO CCCCc1nc2nncc-2c2nc(-c3ccc(C)cc3)[nH]n21 ZINC000003945779 181058006 /nfs/dbraw/zinc/05/80/06/181058006.db2.gz HIZGJGZWISZREI-UHFFFAOYSA-N 1 0 306.373 3.319 1 0 DGAFRO Cc1ccc(Cn2c3ccccc3nc2[C@@H]2C[NH2+]CCO2)cc1C ZINC000073225035 191295540 /nfs/dbraw/zinc/29/55/40/191295540.db2.gz LXOHJARDVFSOPS-IBGZPJMESA-N 1 0 321.424 3.362 1 0 DGAFRO CC[NH+](CC)CC[C@]1(C(=O)OC)SCCc2ccc(C)cc21 ZINC000006003627 181304790 /nfs/dbraw/zinc/30/47/90/181304790.db2.gz IJSAABNJNNEUKR-SFHVURJKSA-N 1 0 321.486 3.385 1 0 DGAFRO c1[nH]c2ccc(-n3cnnc3)cc2c1CCC[NH+]1CCCCC1 ZINC000013765977 181891895 /nfs/dbraw/zinc/89/18/95/181891895.db2.gz BVGIRRGCWWHUON-UHFFFAOYSA-N 1 0 309.417 3.167 1 0 DGAFRO O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3cccnc3)[N@@H+]3CCC[C@@]123 ZINC000020865554 182250108 /nfs/dbraw/zinc/25/01/08/182250108.db2.gz MRTUOCSWYYVAEQ-QRFRQXIXSA-N 1 0 319.408 3.024 1 0 DGAFRO CN1CC[NH+](C23CCC(c4ccccc42)c2ccccc23)CC1 ZINC000022463350 182321859 /nfs/dbraw/zinc/32/18/59/182321859.db2.gz MXZCHCNRTUYWKE-UHFFFAOYSA-N 1 0 304.437 3.417 1 0 in-man DGAFRO CN1C(=O)[C@@H](C[NH+]2CCCCC2)C[C@H]1c1cccc(Cl)c1 ZINC000040875129 183145444 /nfs/dbraw/zinc/14/54/44/183145444.db2.gz WJWJODZAELERSM-ZBFHGGJFSA-N 1 0 306.837 3.345 1 0 DGAFRO O[C@H]1OC2(CC[NH+](CCc3ccccc3)CC2)c2ccccc21 ZINC000053243862 183894387 /nfs/dbraw/zinc/89/43/87/183894387.db2.gz MQQXZAJNGSZTJA-IBGZPJMESA-N 1 0 309.409 3.242 1 0 DGAFRO Cn1c(-c2ccc(OCC[NH+](C)C)cc2)cc(=O)c2ccccc21 ZINC000066112303 184390346 /nfs/dbraw/zinc/39/03/46/184390346.db2.gz RZXMUMAHZKTZHJ-UHFFFAOYSA-N 1 0 322.408 3.146 1 0 DGAFRO N=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=[NH2+])cc3)s2)o1 ZINC000066166515 184394594 /nfs/dbraw/zinc/39/45/94/184394594.db2.gz ODSAKSYZWXAHDC-UHFFFAOYSA-N 1 0 310.382 3.243 1 0 DGAFRO CC(C)[C@@H](C)[NH2+]C1CCN(c2ccc(-n3ccnc3)cc2)CC1 ZINC000063857706 535167260 /nfs/dbraw/zinc/16/72/60/535167260.db2.gz LXSXJLPRLNZGMY-MRXNPFEDSA-N 1 0 312.461 3.475 1 0 DGAFRO C[C@@H](CF)[NH2+]C[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000006020690 560204458 /nfs/dbraw/zinc/20/44/58/560204458.db2.gz QHLGXPUIUKSADT-QWHCGFSZSA-N 1 0 316.376 3.008 1 0 in-vitro DGAFRO COc1cccc(Sc2ccccc2N2CC[NH2+]CC2)c1 ZINC000095558501 185379933 /nfs/dbraw/zinc/37/99/33/185379933.db2.gz ABSDJNLAUZQHJY-UHFFFAOYSA-N 1 0 300.427 3.256 1 0 DGAFRO COc1cccc(Oc2cc(C)[nH+]c(N3CCOCC3)c2)c1 ZINC000095575128 185380564 /nfs/dbraw/zinc/38/05/64/185380564.db2.gz LXHQSHSQMOWJCB-UHFFFAOYSA-N 1 0 300.358 3.028 1 0 DGAFRO CCC[NH+]1CCC(c2cccc(S(=O)(=O)C(C)C)c2)CC1 ZINC000095586588 185381709 /nfs/dbraw/zinc/38/17/09/185381709.db2.gz CEQCBBIZFGEVKA-UHFFFAOYSA-N 1 0 309.475 3.458 1 0 DGAFRO COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)C1CC[NH2+]CC1 ZINC000096914795 185391251 /nfs/dbraw/zinc/39/12/51/185391251.db2.gz LWRGZHPFEOLOIF-ZDUSSCGKSA-N 1 0 302.201 3.250 1 0 DGAFRO Cc1ccc(Oc2ccc(C(=O)NCCC[NH+](C)C)cc2)cc1 ZINC000072173306 191069764 /nfs/dbraw/zinc/06/97/64/191069764.db2.gz IJNJIIUAAAJNQQ-UHFFFAOYSA-N 1 0 312.413 3.469 1 0 DGAFRO COC(=O)[C@@H]1C[N@H+](C)CC[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000003949577 181058605 /nfs/dbraw/zinc/05/86/05/181058605.db2.gz XRGOEISCAQSORF-GHMZBOCLSA-N 1 0 302.201 3.202 1 0 DGAFRO Cc1noc(C)c1-c1nc2ccccc2c(NC2CC[NH2+]CC2)n1 ZINC000004265704 181089910 /nfs/dbraw/zinc/08/99/10/181089910.db2.gz HAWOKEVKGSUIFQ-UHFFFAOYSA-N 1 0 323.400 3.066 1 0 DGAFRO COc1cc2c(cc1OC)[C@@H]1Cc3ccccc3CC[N@@H+]1CC2 ZINC000006403818 181338521 /nfs/dbraw/zinc/33/85/21/181338521.db2.gz GBFRCHJWZOUGOA-SFHVURJKSA-N 1 0 309.409 3.402 1 0 DGAFRO COc1cc2c(cc1OC)[C@@H](c1cccnc1)[C@@H]1CCC[NH2+][C@H]21 ZINC000027442865 182473042 /nfs/dbraw/zinc/47/30/42/182473042.db2.gz CBPNGLZMKPRBBU-AGRHKRQWSA-N 1 0 310.397 3.285 1 0 DGAFRO C[NH+](C)CCC(=O)N1Cc2cccc3c2N(CC3)c2ccccc21 ZINC000028771351 182539469 /nfs/dbraw/zinc/53/94/69/182539469.db2.gz WCIXFEFKIPIWCC-UHFFFAOYSA-N 1 0 321.424 3.179 1 0 DGAFRO CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4C[NH3+])[C@H]3CC[C@H]12 ZINC000029415583 182565159 /nfs/dbraw/zinc/56/51/59/182565159.db2.gz CSYFSXULAZCESX-LRGZYKTESA-N 1 0 318.505 3.425 1 0 DGAFRO CCC(=O)c1ccc2c(c1)oc(=O)n2CCC[NH+]1CCCCC1 ZINC000038482374 182999772 /nfs/dbraw/zinc/99/97/72/182999772.db2.gz UUIUKURBZCYZSJ-UHFFFAOYSA-N 1 0 316.401 3.063 1 0 DGAFRO CCC[C@@H]1CC(=O)C[C@]23CC[N@H+](C)[C@H](Cc4ccc(O)cc42)[C@@H]13 ZINC000040843837 183141422 /nfs/dbraw/zinc/14/14/22/183141422.db2.gz LEDWRROTDFGMIG-LMFCIFFHSA-N 1 0 313.441 3.286 1 0 DGAFRO CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@@H]1CC[NH2+]C1 ZINC000043011196 183327917 /nfs/dbraw/zinc/32/79/17/183327917.db2.gz LLXDSNCKQBRHMZ-MRXNPFEDSA-N 1 0 300.446 3.414 1 0 DGAFRO [NH3+]C[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1 ZINC000043203334 183344602 /nfs/dbraw/zinc/34/46/02/183344602.db2.gz MLGGUGPIWDHBAI-LJQANCHMSA-N 1 0 317.392 3.178 1 0 DGAFRO Cc1c(C[NH2+][C@H]2CC[C@@H](F)C2)nn(C)c1-c1cnc(C)c(F)c1 ZINC000043075307 183334656 /nfs/dbraw/zinc/33/46/56/183334656.db2.gz DUMZWTCTHDHHDV-KGLIPLIRSA-N 1 0 320.387 3.218 1 0 DGAFRO COc1ccc(NC(=O)[C@@]2(C)CCC[N@@H+](C(C)C)C2)cc1F ZINC000061903266 184193542 /nfs/dbraw/zinc/19/35/42/184193542.db2.gz OGZDILVJBOJSRO-KRWDZBQOSA-N 1 0 308.397 3.283 3 0 DGAFRO CCCNC(=O)[C@@]1(C)CC[N@H+](Cc2cc3ccccc3o2)C1 ZINC000061897220 184193758 /nfs/dbraw/zinc/19/37/58/184193758.db2.gz HQCUKBVXZMZMHM-SFHVURJKSA-N 1 0 300.402 3.171 3 0 DGAFRO [NH3+][C@@H](c1csc(Nc2cnccn2)n1)c1ccccc1Cl ZINC000061903713 184194327 /nfs/dbraw/zinc/19/43/27/184194327.db2.gz ROVCZLRAZXJZET-CYBMUJFWSA-N 1 0 317.805 3.378 3 0 DGAFRO COc1ccc(CCn2c(N)[nH+]cc2-c2ccccc2)cc1OC ZINC000066112331 184390793 /nfs/dbraw/zinc/39/07/93/184390793.db2.gz SASHEUGLPLKIHG-UHFFFAOYSA-N 1 0 323.396 3.392 1 0 DGAFRO c1[nH]nc2ccc(N[C@@H]3CCC[N@@H+](Cc4ccccn4)C3)cc12 ZINC000028640077 581092360 /nfs/dbraw/zinc/09/23/60/581092360.db2.gz MVGBYCXIQQSBRZ-QGZVFWFLSA-N 1 0 307.401 3.034 1 0 DGAFRO CCc1nn(-c2ccccc2)c2cc(N3CC[NH2+][C@H](C)C3)ccc12 ZINC000072177199 191070423 /nfs/dbraw/zinc/07/04/23/191070423.db2.gz NGWBKDMZOXFJRE-OAHLLOKOSA-N 1 0 320.440 3.386 1 0 DGAFRO CCOC(=O)CCn1c2ccccc2c2c1CC[C@@H]([NH+](C)C)C2 ZINC000149504413 186050413 /nfs/dbraw/zinc/05/04/13/186050413.db2.gz AAWXORFCXANYDS-CQSZACIVSA-N 1 0 314.429 3.013 1 0 DGAFRO Nc1nc(N)c2c([nH+]1)CC[C@H](Cc1cccc(C(F)(F)F)c1)C2 ZINC000003814897 181046934 /nfs/dbraw/zinc/04/69/34/181046934.db2.gz ZTBLNWBSVGJVID-SNVBAGLBSA-N 1 0 322.334 3.007 1 0 DGAFRO Cc1ccc2cc(C[NH2+]CCc3ccccc3C)c(=O)[nH]c2c1 ZINC000004160531 181079558 /nfs/dbraw/zinc/07/95/58/181079558.db2.gz DWMSTYVLROMHGO-UHFFFAOYSA-N 1 0 306.409 3.477 3 0 DGAFRO CC1(C)CC(=O)n2c3cccc(O)c3c3c2c1cc1c3CC[NH2+]C1 ZINC000013558727 181862017 /nfs/dbraw/zinc/86/20/17/181862017.db2.gz ZUYPXJXTDJMPBJ-UHFFFAOYSA-N 1 0 320.392 3.467 1 0 DGAFRO O=C1Cc2ccccc2N1C1CC[NH+](C[C@@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000013579336 181863868 /nfs/dbraw/zinc/86/38/68/181863868.db2.gz LJPUZFQIXKYVEE-JZXOWHBKSA-N 1 0 324.468 3.476 1 0 DGAFRO CCOc1ccccc1-c1cccc2c1N1CC[NH2+]CC[C@H]1C2 ZINC000013535426 181859137 /nfs/dbraw/zinc/85/91/37/181859137.db2.gz XFFVNHMBLAXNOK-INIZCTEOSA-N 1 0 308.425 3.477 1 0 DGAFRO O=C(Cc1ccc(Cl)cc1)N1CCCC[C@@H]1C[NH+]1CCCC1 ZINC000013861040 181907562 /nfs/dbraw/zinc/90/75/62/181907562.db2.gz WHXQHLJEASVPJJ-QGZVFWFLSA-N 1 0 320.864 3.359 1 0 DGAFRO Nn1c2ccccc2[n+]2nc3c(cc12)-c1cccc2cccc-3c12 ZINC000026834819 182454726 /nfs/dbraw/zinc/45/47/26/182454726.db2.gz UQGIQGYTNKMXQU-UHFFFAOYSA-N 1 0 309.352 3.289 1 0 DGAFRO CCN(C(=O)Cc1ccccc1)[C@H](C[NH+]1CCCC1)C(C)C ZINC000026842145 182455054 /nfs/dbraw/zinc/45/50/54/182455054.db2.gz BSCWNOXVNYDFLY-GOSISDBHSA-N 1 0 302.462 3.198 1 0 DGAFRO OC1([C@H](CN2CC[NH2+]CC2)c2ccc(Cl)cc2)CCCCC1 ZINC000040393590 183060634 /nfs/dbraw/zinc/06/06/34/183060634.db2.gz KHWNQEDSMGUKSX-QGZVFWFLSA-N 1 0 322.880 3.024 1 0 in-vitro DGAFRO COc1cc2c3c(c1)-c1c(cccc1OC(C)=O)C[C@H]3[N@H+](C)CC2 ZINC000040395234 183060888 /nfs/dbraw/zinc/06/08/88/183060888.db2.gz LDYRKVDHSYMRQS-QGZVFWFLSA-N 1 0 323.392 3.373 1 0 DGAFRO CC[N@@H+]1CCC[C@@H](N[C@@H]2c3ccccc3OCc3ncccc32)C1 ZINC000040738001 183127243 /nfs/dbraw/zinc/12/72/43/183127243.db2.gz NXQNPNAIDQGKPB-QRWLVFNGSA-N 1 0 323.440 3.137 1 0 DGAFRO CCOc1ccc2cc3[n+](cc2c1)CCc1cc2c(cc1-3)OCO2 ZINC000040916904 183148077 /nfs/dbraw/zinc/14/80/77/183148077.db2.gz YNIAYZZEWCXZKR-UHFFFAOYSA-N 1 0 320.368 3.478 1 0 DGAFRO C[C@H]1CCCC[N@@H+]1CCN1CCN(c2cccc(Cl)c2)C1=O ZINC000042921088 183318601 /nfs/dbraw/zinc/31/86/01/183318601.db2.gz ILLQMENNVJLGMH-AWEZNQCLSA-N 1 0 321.852 3.456 1 0 DGAFRO c1cc2cc(N(CC3CCOCC3)C3CC[NH2+]CC3)ccc2[nH]1 ZINC000043017758 183328334 /nfs/dbraw/zinc/32/83/34/183328334.db2.gz YXAAWHCXAGWLQX-UHFFFAOYSA-N 1 0 313.445 3.153 1 0 DGAFRO [NH3+][C@H]1CCc2[nH]c3ccc(OCCc4ccc(O)cc4)cc3c2C1 ZINC000049087979 183711820 /nfs/dbraw/zinc/71/18/20/183711820.db2.gz CJMLMPDJPIEEHV-AWEZNQCLSA-N 1 0 322.408 3.311 1 0 DGAFRO COc1cccc(OC)c1-c1cccc2c1OC[C@@H]([NH+](C)C)C2 ZINC000056768878 184019291 /nfs/dbraw/zinc/01/92/91/184019291.db2.gz KDVINCOUYWJUMK-AWEZNQCLSA-N 1 0 313.397 3.236 1 0 DGAFRO C[NH+](C)CCc1ccc2cc(-c3[nH]nc4cccnc43)[nH]c2c1 ZINC000066079722 184387532 /nfs/dbraw/zinc/38/75/32/184387532.db2.gz OHTSQSFHLXXTPT-UHFFFAOYSA-N 1 0 305.385 3.210 1 0 DGAFRO Fc1ccc([C@@]2(C[NH2+]CCc3cccs3)CCOC2)cc1 ZINC000019632907 257211701 /nfs/dbraw/zinc/21/17/01/257211701.db2.gz UOPQXZVPRFHOOI-QGZVFWFLSA-N 1 0 305.418 3.378 1 0 DGAFRO Fc1ccc([C@]2(C[NH2+]CCc3cccs3)CCOC2)cc1 ZINC000019632911 257211748 /nfs/dbraw/zinc/21/17/48/257211748.db2.gz UOPQXZVPRFHOOI-KRWDZBQOSA-N 1 0 305.418 3.378 1 0 DGAFRO C[C@H](CF)[NH2+]C[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000006036510 560204647 /nfs/dbraw/zinc/20/46/47/560204647.db2.gz QHLGXPUIUKSADT-CHWSQXEVSA-N 1 0 316.376 3.008 1 0 in-vitro DGAFRO CCOC(=O)c1oc2cccc(OC3CC[NH2+]CC3)c2c1C ZINC000095554156 185379146 /nfs/dbraw/zinc/37/91/46/185379146.db2.gz DTMWMWYBRMSWPG-UHFFFAOYSA-N 1 0 303.358 3.049 1 0 DGAFRO C[C@]12CCC[C@H]3[C@H]([NH3+])Cc4c5c(cccc5O)n(c4[C@H]31)C(=O)C2 ZINC000003790174 181046320 /nfs/dbraw/zinc/04/63/20/181046320.db2.gz HIAACXLYUNFLOO-LCAVBHSVSA-N 1 0 310.397 3.164 1 0 DGAFRO Clc1ncc(OC[C@H]2CC[NH2+]2)cc1/C=C/c1ccncc1 ZINC000004637902 181130953 /nfs/dbraw/zinc/13/09/53/181130953.db2.gz DEXCLJHAWYGQJS-VSZDKKFSSA-N 1 0 301.777 3.041 1 0 DGAFRO C[NH+](C)CCNc1ccc2c(c1)-c1nccc3cccc(c31)C2=O ZINC000073312736 191303560 /nfs/dbraw/zinc/30/35/60/191303560.db2.gz VIWITDOAELVDJV-UHFFFAOYSA-N 1 0 317.392 3.420 1 0 DGAFRO C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](C[C@@H](O)COc1ccccc1)C2 ZINC000006598723 181359189 /nfs/dbraw/zinc/35/91/89/181359189.db2.gz TWFIYJORCSEMDQ-GPMSIDNRSA-N 1 0 303.446 3.327 1 0 DGAFRO CC(C)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CC[NH2+]C1 ZINC000006718102 181376838 /nfs/dbraw/zinc/37/68/38/181376838.db2.gz ZMEHJZMEBDWMRH-LBPRGKRZSA-N 1 0 315.244 3.454 1 0 DGAFRO CCCn1c(=O)ccc2c1CCC[C@@H]2[NH2+]C1Cc2ccccc2C1 ZINC000013743262 181888042 /nfs/dbraw/zinc/88/80/42/181888042.db2.gz VCSISPABZMCZRQ-IBGZPJMESA-N 1 0 322.452 3.393 1 0 DGAFRO Cc1ccc(CC(=O)N2CCCC[C@@H]2C[NH+]2CCCC2)cc1 ZINC000013861048 181907202 /nfs/dbraw/zinc/90/72/02/181907202.db2.gz MTLKCRAUDOTIDJ-GOSISDBHSA-N 1 0 300.446 3.014 1 0 DGAFRO c1ccc(C(OCCN2C[C@H]3CC[C@@H](C2)[NH2+]3)c2ccccc2)cc1 ZINC000019365796 182118830 /nfs/dbraw/zinc/11/88/30/182118830.db2.gz WNTXYHMAMKUCSL-BGYRXZFFSA-N 1 0 322.452 3.229 1 0 DGAFRO C[N@H+](CCc1ccccc1)[C@H]1CCCN(Cc2ccccn2)C1 ZINC000020784524 182247312 /nfs/dbraw/zinc/24/73/12/182247312.db2.gz XKDIQPVNWJSOHU-FQEVSTJZSA-N 1 0 309.457 3.221 1 0 DGAFRO CC(C)(C)NC1=[NH+]CCNC(c2cccc(C(F)(F)F)c2)=C1 ZINC000101065528 193807605 /nfs/dbraw/zinc/80/76/05/193807605.db2.gz WZVQCGWNABPJAB-UHFFFAOYSA-N 1 0 311.351 3.436 1 0 DGAFRO C[NH2+]C[C@@H]1OCc2ccccc2[C@@H]1Oc1c(C)cccc1F ZINC000040424985 183065324 /nfs/dbraw/zinc/06/53/24/183065324.db2.gz FTTNLGGOMYVLOP-WMZOPIPTSA-N 1 0 301.361 3.372 1 0 DGAFRO CNc1nc(NCC[C@@H]2CC[N@H+](C)C2)nc2ccc(Cl)cc21 ZINC000040873286 183145418 /nfs/dbraw/zinc/14/54/18/183145418.db2.gz OICQCECVOFFRAG-LLVKDONJSA-N 1 0 319.840 3.079 1 0 DGAFRO CC1CC[NH+](CCN2CCN(c3cccc(Cl)c3)C2=O)CC1 ZINC000043062188 183333267 /nfs/dbraw/zinc/33/32/67/183333267.db2.gz ICZBTJKIVJMPIF-UHFFFAOYSA-N 1 0 321.852 3.314 1 0 DGAFRO O=C1N(CC[N@@H+]2C[C@H]3CC[C@@H]2C3)CCN1c1cccc(Cl)c1 ZINC000043079140 183335005 /nfs/dbraw/zinc/33/50/05/183335005.db2.gz KUXKOTSZBCHRDY-DZGCQCFKSA-N 1 0 319.836 3.066 1 0 DGAFRO C[NH2+][C@H]1CCN(c2nc(C)nc3c4cc(Cl)ccc4oc32)C1 ZINC000049071417 183710002 /nfs/dbraw/zinc/71/00/02/183710002.db2.gz LEKUKUAFQPDYQL-NSHDSACASA-N 1 0 316.792 3.136 1 0 DGAFRO C[C@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)C3CC3)cc2)C1 ZINC000059261995 184136029 /nfs/dbraw/zinc/13/60/29/184136029.db2.gz YJTLIUOYMGJKGP-KBXCAEBGSA-N 1 0 313.445 3.098 1 0 DGAFRO c1ccc2c(c1)[nH]c1c2CCN2[C@@H]3CC[C@@H]([C@@H]4[NH2+]CCC[C@H]34)[C@@H]12 ZINC000064700483 184302597 /nfs/dbraw/zinc/30/25/97/184302597.db2.gz SBGPASZOVGSOFJ-FHHNZLSQSA-N 1 0 307.441 3.228 1 0 DGAFRO Oc1ccc(-c2c(-c3ccccc3)ncn2[C@H]2CC[NH2+]C2)cc1 ZINC000065532828 184361681 /nfs/dbraw/zinc/36/16/81/184361681.db2.gz ZSQMCNWVGWUWTA-INIZCTEOSA-N 1 0 305.381 3.457 1 0 DGAFRO CNC(=O)c1cc(-c2ccc(Cl)cc2Cl)c(C[NH3+])c(C)n1 ZINC000066102169 184389718 /nfs/dbraw/zinc/38/97/18/184389718.db2.gz MPDLLXPMFBZBOA-UHFFFAOYSA-N 1 0 324.211 3.182 1 0 in-vivo DGAFRO Clc1ccc(CNc2ccc([C@H]3C[NH2+]CCO3)cc2)cn1 ZINC000149966255 620253370 /nfs/dbraw/zinc/25/33/70/620253370.db2.gz KKRDGEPWROLZPG-OAHLLOKOSA-N 1 0 303.793 3.008 1 0 DGAFRO Cc1csc(N2CC[NH+]([C@H]3CCc4ccccc4C3)CC2)n1 ZINC000077301318 662020611 /nfs/dbraw/zinc/02/06/11/662020611.db2.gz ZCJCIKKFTBQYOZ-KRWDZBQOSA-N 1 0 313.470 3.131 1 0 DGAFRO Nc1nc2cc3c(cc2s1)CC[N@H+](Cc1ccccc1)CC3 ZINC000095608639 185382587 /nfs/dbraw/zinc/38/25/87/185382587.db2.gz RRGCMCQNBGLNIY-UHFFFAOYSA-N 1 0 309.438 3.479 1 0 DGAFRO C[C@]1(c2cccc(-c3cncc(F)c3)c2)NC(=[NH2+])[C@H]2CCCCN21 ZINC000096906030 185390639 /nfs/dbraw/zinc/39/06/39/185390639.db2.gz LXQPUHUACOXCSI-MJGOQNOKSA-N 1 0 324.403 3.286 1 0 DGAFRO Cc1c(-c2cccc3c2OC(C)(C)C3)ccc2[nH+]c(N)nc(N)c12 ZINC000084741843 192464352 /nfs/dbraw/zinc/46/43/52/192464352.db2.gz GQOZMIPZQULQPU-UHFFFAOYSA-N 1 0 320.396 3.483 1 0 DGAFRO c1[nH]c2cccc3c2c1C[C@@H]1C[N@H+](Cc2ccccc2)CCN31 ZINC000072315817 191121153 /nfs/dbraw/zinc/12/11/53/191121153.db2.gz YPDPMVCWRIXMHS-QGZVFWFLSA-N 1 0 303.409 3.415 1 0 DGAFRO CC(C)C[NH+]1CC2(C1)CCN(C(=O)Oc1ccccc1)CC2 ZINC000003956306 181058871 /nfs/dbraw/zinc/05/88/71/181058871.db2.gz BQHDWBPRERDBRR-UHFFFAOYSA-N 1 0 302.418 3.239 1 0 DGAFRO O=C(Oc1ccccc1)N1CCC2(CN(c3cc[nH+]cc3)C2)CC1 ZINC000003955834 181058910 /nfs/dbraw/zinc/05/89/10/181058910.db2.gz YYPICELXIIRNHO-UHFFFAOYSA-N 1 0 323.396 3.183 1 0 DGAFRO CCC[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)c1cccc(OC)c1)C2 ZINC000004886966 181167710 /nfs/dbraw/zinc/16/77/10/181167710.db2.gz WVYMGYFXCGMDSU-ALOPSCKCSA-N 1 0 316.445 3.221 1 0 DGAFRO O=C(NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccco1)c1ccccc1 ZINC000004886392 181167781 /nfs/dbraw/zinc/16/77/81/181167781.db2.gz NPFIBMUVYRLFEJ-ALOPSCKCSA-N 1 0 310.397 3.205 3 0 DGAFRO CCCCC1=Nc2c(N)[nH+]c(NC(=O)OCC)cc2N[C@@H]1C ZINC000005972976 181302752 /nfs/dbraw/zinc/30/27/52/181302752.db2.gz ZQYGRUROPZHNJQ-SECBINFHSA-N 1 0 305.382 3.309 1 0 DGAFRO c1[nH]c2ccccc2c1CC[NH2+]C[C@@H]1CNc2ccccc2O1 ZINC000028571019 182529988 /nfs/dbraw/zinc/52/99/88/182529988.db2.gz QUYCUSPRDZCQJY-OAHLLOKOSA-N 1 0 307.397 3.173 1 0 DGAFRO Cn1cc(C(=O)OC2C[C@H]3CC[C@@H](C2)[N@H+]3C)c2cc(F)ccc21 ZINC000029343241 182561368 /nfs/dbraw/zinc/56/13/68/182561368.db2.gz SSPZOVZLPLIADA-PBWFPOADSA-N 1 0 316.376 3.099 1 0 DGAFRO COc1cc2c(cc1OC)C(C)[N+](=O)[C@@H](c1cccs1)N2 ZINC000100783016 193804067 /nfs/dbraw/zinc/80/40/67/193804067.db2.gz RSAGEZSRFYXUTQ-HNNXBMFYSA-N 1 0 304.371 3.209 1 0 DGAFRO CCn1c2ccccc2n([C@H](CC[NH2+]C)c2ccccc2)c1=O ZINC000034986362 182746194 /nfs/dbraw/zinc/74/61/94/182746194.db2.gz ATQOTXBBRYXYCL-MRXNPFEDSA-N 1 0 309.413 3.022 1 0 DGAFRO CC[C@@H]1[C@@H](C)C(=O)C[C@]23CC[N@H+](C)[C@H](Cc4ccc(O)cc42)[C@@H]13 ZINC000040670567 183115621 /nfs/dbraw/zinc/11/56/21/183115621.db2.gz XTVOFHNAOOSFDE-PFUDZIMTSA-N 1 0 313.441 3.142 1 0 DGAFRO C[NH2+]C[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(F)c1C ZINC000040980152 183154699 /nfs/dbraw/zinc/15/46/99/183154699.db2.gz SQKSQRKXCFBFLF-ROUUACIJSA-N 1 0 301.361 3.372 1 0 DGAFRO CCCCCCOc1ccc2c(c1)OC[C@H](C[NH+](C)C)C2=O ZINC000043011326 183327885 /nfs/dbraw/zinc/32/78/85/183327885.db2.gz IOTNKWHDDKNWCJ-AWEZNQCLSA-N 1 0 305.418 3.399 1 0 DGAFRO c1cc2sc(N3CCC([NH+]4CCCCC4)CC3)nc2cn1 ZINC000045287516 183494820 /nfs/dbraw/zinc/49/48/20/183494820.db2.gz CYASDRJNADLAFT-UHFFFAOYSA-N 1 0 302.447 3.146 1 0 in-vivo DGAFRO c1ccc(N2CCC[N@@H+]([C@@H]3COc4ccccc4C3)CC2)cc1 ZINC000105902541 194167373 /nfs/dbraw/zinc/16/73/73/194167373.db2.gz KBDAHWSSIVRNGT-IBGZPJMESA-N 1 0 308.425 3.202 1 0 DGAFRO COc1cncc(-c2ccccc2O[C@H]2C[C@H]3C[C@@H]2C[NH2+]C3)c1 ZINC000058534384 184121306 /nfs/dbraw/zinc/12/13/06/184121306.db2.gz LIWLPYIJYFIYKQ-MUKKUYKPSA-N 1 0 310.397 3.134 1 0 DGAFRO [NH3+]CCc1ccc(OC(=O)c2ccc3ccccc3c2)c(O)c1 ZINC000058538369 184122200 /nfs/dbraw/zinc/12/22/00/184122200.db2.gz IZZAHRDTHBVAOY-UHFFFAOYSA-N 1 0 307.349 3.266 1 0 DGAFRO CCCNC(=O)[C@]1(C)CC[N@H+](Cc2cc3ccccc3o2)C1 ZINC000061897218 184193763 /nfs/dbraw/zinc/19/37/63/184193763.db2.gz HQCUKBVXZMZMHM-GOSISDBHSA-N 1 0 300.402 3.171 3 0 DGAFRO CCCNC(=O)[C@]1(C)CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000061904708 184194087 /nfs/dbraw/zinc/19/40/87/184194087.db2.gz MSARYWXFNOHBRT-QGZVFWFLSA-N 1 0 308.853 3.468 3 0 DGAFRO C[NH+](C)Cc1c2cc(C(F)(F)F)ccc2[nH]c1C(C)(C)O ZINC000061969051 184198986 /nfs/dbraw/zinc/19/89/86/184198986.db2.gz CBPWXGFLRBEHOK-UHFFFAOYSA-N 1 0 300.324 3.476 3 0 DGAFRO F[C@@H]1CC[N@H+](CCC2=C(Cc3cnccn3)c3ccccc3C2)C1 ZINC000066066161 184386494 /nfs/dbraw/zinc/38/64/94/184386494.db2.gz ZMXXHEQIAQJFTR-QGZVFWFLSA-N 1 0 323.415 3.463 1 0 DGAFRO C[NH+](C)Cc1ccc(-c2[nH]c3cccc4c3c2CNC4=O)cc1 ZINC000000008779 581099431 /nfs/dbraw/zinc/09/94/31/581099431.db2.gz OFBZFTSDOCFPHT-UHFFFAOYSA-N 1 0 305.381 3.140 1 0 DGAFRO CCC[NH+]1CCC(n2c3ccc(Cl)cc3n(C)c2=O)CC1 ZINC000095559571 185379900 /nfs/dbraw/zinc/37/99/00/185379900.db2.gz HABUIFJVLTUADB-UHFFFAOYSA-N 1 0 307.825 3.040 1 0 DGAFRO O=C1CS[C@@H](c2ccccc2Cl)N1CC[NH+]1CCCCC1 ZINC000096928634 185392222 /nfs/dbraw/zinc/39/22/22/185392222.db2.gz JSFFNSZXIABVHS-INIZCTEOSA-N 1 0 324.877 3.400 1 0 DGAFRO COc1cc(N[C@H](C)CCC[NH3+])c(OC)c2c(C)cc(C)nc12 ZINC000169322735 197741355 /nfs/dbraw/zinc/74/13/55/197741355.db2.gz KEYDCLOHMWSKDX-GFCCVEGCSA-N 1 0 317.433 3.408 1 0 DGAFRO CCOc1ccccc1-c1nc(C[NH2+][C@@H](CC)COC)co1 ZINC000072182907 191072300 /nfs/dbraw/zinc/07/23/00/191072300.db2.gz YSIPHIAWSUUBHV-ZDUSSCGKSA-N 1 0 304.390 3.255 1 0 DGAFRO C[NH+](C)CCNC(=O)c1cc2c(s1)-c1ccccc1SC2 ZINC000006751972 181383316 /nfs/dbraw/zinc/38/33/16/181383316.db2.gz YNPDVVHZXQKUMT-UHFFFAOYSA-N 1 0 318.467 3.312 1 0 DGAFRO FC(F)(F)c1cccnc1-c1ccccc1NCC1=[NH+]CCN1 ZINC000013438403 181849810 /nfs/dbraw/zinc/84/98/10/181849810.db2.gz UVRHJIRCYLAJKN-UHFFFAOYSA-N 1 0 320.318 3.181 1 0 DGAFRO C[NH+](C)CCN1CCc2c3ccccc3[nH]c2[C@H]1c1cccnc1 ZINC000022922377 182341506 /nfs/dbraw/zinc/34/15/06/182341506.db2.gz HPWNAQYMZWECFY-HXUWFJFHSA-N 1 0 320.440 3.072 1 0 DGAFRO CCN(CC)C(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)C[C@H]1C[NH3+] ZINC000028819398 182540458 /nfs/dbraw/zinc/54/04/58/182540458.db2.gz UMYHOTXSLCZMJX-XHDPSFHLSA-N 1 0 315.244 3.078 1 0 DGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc(F)cc2)C1C(=O)OC ZINC000100025698 193792946 /nfs/dbraw/zinc/79/29/46/193792946.db2.gz KIYLXTYDNILCKU-NWCRWOLESA-N 1 0 319.332 3.247 1 0 DGAFRO CC(C)(NC1=[NH+]CCNC(c2ccc(F)cc2F)=C1)C1CCC1 ZINC000101099166 193808340 /nfs/dbraw/zinc/80/83/40/193808340.db2.gz JWZBRHICAGOWSR-UHFFFAOYSA-N 1 0 319.399 3.476 1 0 DGAFRO COc1ccc2c(c1)[C@@H]1C[C@H](C[NH+](C)C)ON1c1ccccc1C2 ZINC000040689074 183117666 /nfs/dbraw/zinc/11/76/66/183117666.db2.gz RTEBNFQOFLORPE-XLIONFOSSA-N 1 0 324.424 3.413 1 0 DGAFRO C[NH2+]Cc1cc(C(N)=O)ccc1Cc1ccc(Cl)c(Cl)c1 ZINC000040980482 183154355 /nfs/dbraw/zinc/15/43/55/183154355.db2.gz GYURBKTVOWBCTD-UHFFFAOYSA-N 1 0 323.223 3.403 1 0 DGAFRO C[C@H]1CCC[N@H+](CCN2CCN(c3cccc(Cl)c3)C2=O)C1 ZINC000042920474 183318229 /nfs/dbraw/zinc/31/82/29/183318229.db2.gz RZOFUKBGZQUWCB-AWEZNQCLSA-N 1 0 321.852 3.314 1 0 DGAFRO O=C1N(CC[NH+]2CCCCCC2)CCN1c1cccc(Cl)c1 ZINC000049053676 183707055 /nfs/dbraw/zinc/70/70/55/183707055.db2.gz XRCOCSDAHSAQTP-UHFFFAOYSA-N 1 0 321.852 3.458 1 0 DGAFRO CCCNC(=O)[C@@]1(C)CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000061896260 184192975 /nfs/dbraw/zinc/19/29/75/184192975.db2.gz QPJLZJUVYNWABH-KRWDZBQOSA-N 1 0 308.853 3.468 3 0 DGAFRO CN1C[C@H](C[NH2+]CCc2c[nH]c3ccccc23)Oc2ccccc21 ZINC000028571171 134671011 /nfs/dbraw/zinc/67/10/11/134671011.db2.gz WXOWLLOGJHAWBT-INIZCTEOSA-N 1 0 321.424 3.197 1 0 DGAFRO Fc1cnc(N2CC[NH+](CCCCC3CCCCC3)CC2)nc1 ZINC000029561332 134674760 /nfs/dbraw/zinc/67/47/60/134674760.db2.gz SOCOTIMMSIYXNA-UHFFFAOYSA-N 1 0 320.456 3.488 1 0 DGAFRO COCc1ccccc1CC[N@H+](C)[C@@H](C)[C@H](O)c1ccccc1 ZINC000085486967 560076081 /nfs/dbraw/zinc/07/60/81/560076081.db2.gz KIEZAICDRLJSBE-JXFKEZNVSA-N 1 0 313.441 3.429 1 0 biogenic,in-vitro DGAFRO O[C@H]1Cc2ccsc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000095554955 185379681 /nfs/dbraw/zinc/37/96/81/185379681.db2.gz ANNXVJQHLLVXBM-MRXNPFEDSA-N 1 0 315.438 3.131 1 0 DGAFRO COc1ccc(Sc2ccccc2N2CC[NH2+]CC2)cc1 ZINC000095563761 185380114 /nfs/dbraw/zinc/38/01/14/185380114.db2.gz LQLAPWUVEHKEPV-UHFFFAOYSA-N 1 0 300.427 3.256 1 0 DGAFRO CCOC(=O)c1cc2cc(OC)ccc2n1C1CC[NH+](C)CC1 ZINC000095566843 185380130 /nfs/dbraw/zinc/38/01/30/185380130.db2.gz RGSUTORTXSNTEZ-UHFFFAOYSA-N 1 0 316.401 3.093 3 0 DGAFRO O=C1Cc2ccsc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000095602965 185382379 /nfs/dbraw/zinc/38/23/79/185382379.db2.gz GWWLKZDVFITTRM-UHFFFAOYSA-N 1 0 313.422 3.339 1 0 DGAFRO Cc1ccc(Cn2c3ccccc3nc2[C@H]2C[NH2+]CCO2)cc1 ZINC000082157623 185174201 /nfs/dbraw/zinc/17/42/01/185174201.db2.gz IGUBZXXWVQQSPY-GOSISDBHSA-N 1 0 307.397 3.054 1 0 DGAFRO C[N@@H+]1CC[C@@]2(CCc3ccccc3)c3cc(O)ccc3O[C@H]2C1 ZINC000096927285 185391905 /nfs/dbraw/zinc/39/19/05/185391905.db2.gz RCEICSWGMGYSKW-PMACEKPBSA-N 1 0 309.409 3.359 1 0 DGAFRO C[NH+](C)CCCOCCn1c2ccccc2c2c1CCCC2 ZINC000001855324 180899149 /nfs/dbraw/zinc/89/91/49/180899149.db2.gz VTFULHITJBSZRY-UHFFFAOYSA-N 1 0 300.446 3.488 1 0 DGAFRO COc1cc2c(cc1OC)[C@@H](c1c[nH]c3ccccc31)[NH2+]CC2 ZINC000004039830 181065923 /nfs/dbraw/zinc/06/59/23/181065923.db2.gz RSZKVGQGVIBQPS-IBGZPJMESA-N 1 0 308.381 3.420 1 0 DGAFRO CCC1=C(C)C(=O)N/C1=C\c1[nH]c(C)c([C@H](C)CC[NH3+])c1C ZINC000006004954 181305152 /nfs/dbraw/zinc/30/51/52/181305152.db2.gz LSCRFBMSUXHYTH-MQHRVFIMSA-N 1 0 301.434 3.281 1 0 DGAFRO CCC[NH+](CCC)[C@@H]1CCc2ccc3c(c2C1)N(C=O)CC3 ZINC000013738706 181887517 /nfs/dbraw/zinc/88/75/17/181887517.db2.gz XTSIAWSUYQFEKE-QGZVFWFLSA-N 1 0 300.446 3.185 1 0 DGAFRO Cc1ccc(CC(=O)N2CCCC[C@H]2C[NH+]2CCCC2)cc1 ZINC000013861049 181907643 /nfs/dbraw/zinc/90/76/43/181907643.db2.gz MTLKCRAUDOTIDJ-SFHVURJKSA-N 1 0 300.446 3.014 1 0 DGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C([C@@H]2CC=CCC2)C1C(=O)OC ZINC000019866093 182157987 /nfs/dbraw/zinc/15/79/87/182157987.db2.gz DAOYFWLHAONEET-PCYAOSAHSA-N 1 0 305.374 3.296 1 0 DGAFRO Cc1cc(C)cc(COC[C@H](c2ccccc2)N2CC[NH2+]CC2)c1 ZINC000022926777 182341332 /nfs/dbraw/zinc/34/13/32/182341332.db2.gz KMWRUIFFHQONSY-OAQYLSRUSA-N 1 0 324.468 3.467 1 0 DGAFRO O[C@H]1CCC[C@H]2c3ccc[n+](CCc4ccccc4)c3CC[C@@H]21 ZINC000026285249 182435592 /nfs/dbraw/zinc/43/55/92/182435592.db2.gz BPKKHYFGTSUNIU-CUWPLCDZSA-N 1 0 308.445 3.408 1 0 DGAFRO COc1ccc2c(c1)[C@@H]1C[C@@H](C[NH+](C)C)ON1c1ccccc1C2 ZINC000040689073 183118102 /nfs/dbraw/zinc/11/81/02/183118102.db2.gz RTEBNFQOFLORPE-PXNSSMCTSA-N 1 0 324.424 3.413 1 0 DGAFRO COC(=O)c1ccc([C@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040848329 183140851 /nfs/dbraw/zinc/14/08/51/183140851.db2.gz YGYBYQYARMLNPQ-OAHLLOKOSA-N 1 0 309.287 3.133 1 0 DGAFRO C[NH2+]C[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2cc(C)ccc21 ZINC000045285791 183494994 /nfs/dbraw/zinc/49/49/94/183494994.db2.gz HEBFYRLCWBRALV-MOPGFXCFSA-N 1 0 312.388 3.259 1 0 DGAFRO C[NH+](C)CC[C@H](c1ccc2cc(Cl)ccc2c1)n1ncnn1 ZINC000064379517 184295973 /nfs/dbraw/zinc/29/59/73/184295973.db2.gz ALCQDLGGOYWNLP-MRXNPFEDSA-N 1 0 315.808 3.021 1 0 DGAFRO O=C1Cc2ccccc2N1C1CC[NH+](C[C@@H]2C[C@@H]3CC[C@H]2C3)CC1 ZINC000095556362 185379828 /nfs/dbraw/zinc/37/98/28/185379828.db2.gz LJPUZFQIXKYVEE-RYRKJORJSA-N 1 0 324.468 3.476 1 0 DGAFRO COc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)[N@@H+]3C)cc1 ZINC000082153927 192362408 /nfs/dbraw/zinc/36/24/08/192362408.db2.gz FZOYELFHFXKPHX-HPBDAGMYSA-N 1 0 317.429 3.213 1 0 DGAFRO CC[NH+]1CCN([C@H](c2ccc(Cl)cc2)c2cccnc2)CC1 ZINC000072101654 191036942 /nfs/dbraw/zinc/03/69/42/191036942.db2.gz RZHOXPWKGHGNBH-GOSISDBHSA-N 1 0 315.848 3.462 1 0 DGAFRO C=COCCC[NH2+]Cc1coc(-c2cccc(OCC)c2)n1 ZINC000072101879 191037092 /nfs/dbraw/zinc/03/70/92/191037092.db2.gz HPOXNTWUVBPXCV-UHFFFAOYSA-N 1 0 302.374 3.380 1 0 DGAFRO O=C1CC[C@@]23Cc4ccc(O)cc4[C@@]2(CC[N@H+](CC2CC2)C3)C1 ZINC000072170728 191068096 /nfs/dbraw/zinc/06/80/96/191068096.db2.gz URRUFILTYRZJKZ-VQTJNVASSA-N 1 0 311.425 3.041 1 0 DGAFRO Cc1ccccc1-c1nc(CNCC(C)(C)C[NH+](C)C)co1 ZINC000072182839 191071724 /nfs/dbraw/zinc/07/17/24/191071724.db2.gz VVVQYBSERSKJTO-UHFFFAOYSA-N 1 0 301.434 3.327 1 0 DGAFRO Fc1cccc(-c2nc(CNCCC[NH+]3CCCC3)co2)c1 ZINC000072186058 191073550 /nfs/dbraw/zinc/07/35/50/191073550.db2.gz KSMQAIBOAUOIDY-UHFFFAOYSA-N 1 0 303.381 3.056 1 0 DGAFRO C[NH+](C)Cc1cccc(-c2cc3cccc4c3n2CCNC4=O)c1 ZINC000003832205 181047738 /nfs/dbraw/zinc/04/77/38/181047738.db2.gz KIQMZGJJRUMUMX-UHFFFAOYSA-N 1 0 319.408 3.113 1 0 DGAFRO C[NH+](C)CCNC(=O)c1cc(-c2ccccc2)cc2cccnc21 ZINC000005957817 181300507 /nfs/dbraw/zinc/30/05/07/181300507.db2.gz FDYPRHFYPONLTR-UHFFFAOYSA-N 1 0 319.408 3.193 1 0 DGAFRO O=C(N[C@@H]1C[NH+]2CCC1CC2)C(c1ccccc1)c1ccccc1 ZINC000005998962 181304998 /nfs/dbraw/zinc/30/49/98/181304998.db2.gz CZMISADZIAZQLJ-LJQANCHMSA-N 1 0 320.436 3.029 1 0 DGAFRO O=C(NC1C[NH+]2CCC1CC2)C(c1ccccc1)c1ccccc1 ZINC000005998960 181305027 /nfs/dbraw/zinc/30/50/27/181305027.db2.gz CZMISADZIAZQLJ-IBGZPJMESA-N 1 0 320.436 3.029 1 0 DGAFRO O=C([C@H]1C[C@@H]1c1ccccc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000113838670 284104928 /nfs/dbraw/zinc/10/49/28/284104928.db2.gz VZXBRIPXOUGOOS-MOPGFXCFSA-N 1 0 312.457 3.267 1 0 DGAFRO COc1ccc2c(c1)n1c3c2c2c(cc3CCC1=O)C[NH2+]CC2 ZINC000013558714 181862075 /nfs/dbraw/zinc/86/20/75/181862075.db2.gz CAXMANIKZVDXRB-UHFFFAOYSA-N 1 0 306.365 3.035 1 0 DGAFRO CC[C@H]1C[N@@H+]2CC[C@@]3(c4ccccc4)CC(C(=O)OC)=C[C@@H]1[C@@H]23 ZINC000017213603 182079751 /nfs/dbraw/zinc/07/97/51/182079751.db2.gz FMIGRRCIKMUYOO-DEYWJSPQSA-N 1 0 311.425 3.158 1 0 DGAFRO C[N@H+](CCc1ccccc1)[C@@H]1CCCN(Cc2ccccn2)C1 ZINC000020784521 182247293 /nfs/dbraw/zinc/24/72/93/182247293.db2.gz XKDIQPVNWJSOHU-HXUWFJFHSA-N 1 0 309.457 3.221 1 0 DGAFRO c1nc2ccccn2c1-c1cccc(NC2C[C@H]3CC[C@@H](C2)[NH2+]3)n1 ZINC000029044090 182549600 /nfs/dbraw/zinc/54/96/00/182549600.db2.gz JBVMJBMZOIIPGC-YIONKMFJSA-N 1 0 319.412 3.091 1 0 DGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc(C)cc2)C1C(=O)OC ZINC000100015172 193793000 /nfs/dbraw/zinc/79/30/00/193793000.db2.gz JZPBLGSLWZLGAP-GDGUIRGDSA-N 1 0 315.369 3.416 1 0 DGAFRO CCN(C(=O)[C@]1(c2ccccc2)C[C@H]1C[NH3+])C1CCCCC1 ZINC000029127556 182552836 /nfs/dbraw/zinc/55/28/36/182552836.db2.gz NUQCHJVIHOGEMV-LPHOPBHVSA-N 1 0 300.446 3.084 1 0 DGAFRO CC[C@H]1CC[C@@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@H]1[C@@]42CC[N@@H+]3C ZINC000040460497 183070259 /nfs/dbraw/zinc/07/02/59/183070259.db2.gz PXBCXDMIYKESGS-SEXKISOBSA-N 1 0 313.441 3.390 1 0 DGAFRO C[NH2+]C[C@@H](O)[C@H](c1ccccc1)N(C)c1ccc(Cl)cc1 ZINC000040879749 183146449 /nfs/dbraw/zinc/14/64/49/183146449.db2.gz ZCUPCXFJNBQNMK-SJORKVTESA-N 1 0 304.821 3.098 1 0 DGAFRO C[C@H]1C[NH+]=C2N(CCC34CC5CC(CC(C5)C3)C4)[C@@H](C)CN21 ZINC000040939207 183149996 /nfs/dbraw/zinc/14/99/96/183149996.db2.gz QRTBIALKTSXXCU-ZZNOFCQSSA-N 1 0 301.478 3.357 1 0 DGAFRO c1cc2c(OCC[C@@H]3CCCC[NH2+]3)nc3ccsc3n2c1 ZINC000040977395 183154438 /nfs/dbraw/zinc/15/44/38/183154438.db2.gz DAKJEJKRHITXAV-LBPRGKRZSA-N 1 0 301.415 3.460 1 0 DGAFRO C[C@@H]1CCC[N@H+](CCN2CCN(c3cccc(Cl)c3)C2=O)C1 ZINC000042920472 183318199 /nfs/dbraw/zinc/31/81/99/183318199.db2.gz RZOFUKBGZQUWCB-CQSZACIVSA-N 1 0 321.852 3.314 1 0 DGAFRO O=C(c1ccc(Br)cc1)[C@H]1C[NH+]=C2C=CC=CN2C1 ZINC000043020228 183328461 /nfs/dbraw/zinc/32/84/61/183328461.db2.gz IOKQZITUGJXWGQ-LBPRGKRZSA-N 1 0 317.186 3.046 1 0 DGAFRO CSc1ccccc1C(=O)N(c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000043020822 183329550 /nfs/dbraw/zinc/32/95/50/183329550.db2.gz FLOGKESFYXJKPK-HNNXBMFYSA-N 1 0 312.438 3.417 1 0 DGAFRO O=c1[nH]c2cc(C[NH2+]Cc3ccccc3)ccc2n2cccc12 ZINC000043069505 183333727 /nfs/dbraw/zinc/33/37/27/183333727.db2.gz DDSZVIITYZXMIN-UHFFFAOYSA-N 1 0 303.365 3.071 1 0 DGAFRO Cc1cnc(C)c(Nc2nc([C@@H]([NH3+])c3ccccc3)cs2)n1 ZINC000061908274 184194847 /nfs/dbraw/zinc/19/48/47/184194847.db2.gz FCMPHDBXDZZPRD-AWEZNQCLSA-N 1 0 311.414 3.342 3 0 DGAFRO Clc1ncc(OC[C@@H]2CC[NH2+]2)cc1/C=C/c1ccncc1 ZINC000003827491 181046928 /nfs/dbraw/zinc/04/69/28/181046928.db2.gz DEXCLJHAWYGQJS-YUKKFKLSSA-N 1 0 301.777 3.041 1 0 DGAFRO Cc1ccc(Cn2c3ccccc3nc2[C@H]2C[NH2+]CCO2)cc1C ZINC000073225036 191296241 /nfs/dbraw/zinc/29/62/41/191296241.db2.gz LXOHJARDVFSOPS-LJQANCHMSA-N 1 0 321.424 3.362 1 0 DGAFRO C[NH+](C)Cc1ccccc1-c1cncnc1NCc1cccnc1 ZINC000004258462 181089421 /nfs/dbraw/zinc/08/94/21/181089421.db2.gz SHWUIOOOUJKGPN-UHFFFAOYSA-N 1 0 319.412 3.212 1 0 DGAFRO Nc1nc(N)c2c([nH+]1)CC[C@H](Cc1ccc(Cl)c(Cl)c1)C2 ZINC000005973973 181302774 /nfs/dbraw/zinc/30/27/74/181302774.db2.gz AGHASEULGKEPPP-MRVPVSSYSA-N 1 0 323.227 3.295 1 0 DGAFRO CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@H]1CC[NH2+]C1 ZINC000006718097 181376492 /nfs/dbraw/zinc/37/64/92/181376492.db2.gz PIKCALBGLDBAKK-NSHDSACASA-N 1 0 315.244 3.454 1 0 in-vivo DGAFRO [NH3+][C@@H](Cc1ccccc1)c1ccc(-c2ncnc3[nH]cnc32)cc1 ZINC000014961028 181978564 /nfs/dbraw/zinc/97/85/64/181978564.db2.gz HJFKANRRGGLIMD-INIZCTEOSA-N 1 0 315.380 3.262 1 0 DGAFRO CC(=O)N1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000022346370 182319687 /nfs/dbraw/zinc/31/96/87/182319687.db2.gz WKKVFBRODLNPAM-UHFFFAOYSA-N 1 0 320.436 3.039 1 0 DGAFRO C[NH2+][C@@H](c1ccccc1)C(C)(C)C(=O)NCCc1ccccc1 ZINC000027561715 182478881 /nfs/dbraw/zinc/47/88/81/182478881.db2.gz PLNQOLJVFFNRAF-SFHVURJKSA-N 1 0 310.441 3.332 1 0 DGAFRO COc1cc(NCCCC[C@@H](C)[NH3+])c2nccc(C)c2c1OC ZINC000028090932 182507845 /nfs/dbraw/zinc/50/78/45/182507845.db2.gz KFKUIMAJWWVRGI-CYBMUJFWSA-N 1 0 317.433 3.490 1 0 DGAFRO COc1cccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000028570835 182529046 /nfs/dbraw/zinc/52/90/46/182529046.db2.gz YIFCGTQTXSEWIX-UHFFFAOYSA-N 1 0 306.341 3.088 1 0 DGAFRO C=Cc1ccnc2c(N[C@@H](C)CCC[NH3+])cc(OC)c(OC)c12 ZINC000029475251 182566942 /nfs/dbraw/zinc/56/69/42/182566942.db2.gz ZJBLDBSCJADEOS-LBPRGKRZSA-N 1 0 315.417 3.434 1 0 DGAFRO COc1cccc(OCCOCCC[NH+]2CCC(C)CC2)c1 ZINC000040918885 183149075 /nfs/dbraw/zinc/14/90/75/183149075.db2.gz IBGIVONUVNADTR-UHFFFAOYSA-N 1 0 307.434 3.213 1 0 DGAFRO C[NH2+]C[C@@H]1OCc2ccccc2[C@@H]1Oc1ccc(F)cc1C ZINC000040975187 183153615 /nfs/dbraw/zinc/15/36/15/183153615.db2.gz BDDVUVHPEHJEPJ-ROUUACIJSA-N 1 0 301.361 3.372 1 0 DGAFRO CNc1nc(NCC[C@H]2CC[N@H+](C)C2)nc2ccc(Cl)cc21 ZINC000040873288 183145321 /nfs/dbraw/zinc/14/53/21/183145321.db2.gz OICQCECVOFFRAG-NSHDSACASA-N 1 0 319.840 3.079 1 0 DGAFRO COc1ccncc1-c1ccccc1O[C@H]1C[C@H]2C[C@@H]1C[NH2+]C2 ZINC000058538091 184121831 /nfs/dbraw/zinc/12/18/31/184121831.db2.gz LJIJFOCTKOLRPU-LPMFXHHGSA-N 1 0 310.397 3.134 1 0 DGAFRO COc1ccc(NC(=O)[C@@]2(C)CCC[N@@H+](C(C)C)C2)cc1OC ZINC000061906012 184193970 /nfs/dbraw/zinc/19/39/70/184193970.db2.gz LNFLKCCLENJSOJ-SFHVURJKSA-N 1 0 320.433 3.153 3 0 DGAFRO CC(C)[N@@H+]1CCC[C@@](C)(C(=O)Nc2nc3ccccc3[nH]2)C1 ZINC000061905010 184194028 /nfs/dbraw/zinc/19/40/28/184194028.db2.gz USRMVQAWMHBZQP-QGZVFWFLSA-N 1 0 300.406 3.012 3 0 DGAFRO COc1cccc(Nc2nc([C@@H]([NH3+])c3ccccc3)cs2)n1 ZINC000061907583 184194539 /nfs/dbraw/zinc/19/45/39/184194539.db2.gz OBLVJRWQBNIUMQ-HNNXBMFYSA-N 1 0 312.398 3.338 3 0 DGAFRO CCCC[NH+]1CCC(CN2C(=S)NC[C@@H]2CC(C)C)CC1 ZINC000061936118 184196707 /nfs/dbraw/zinc/19/67/07/184196707.db2.gz AYAMUERHJTUUPH-INIZCTEOSA-N 1 0 311.539 3.103 3 0 DGAFRO C[C@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N1c2ccccc2CC1=O ZINC000064448733 184297626 /nfs/dbraw/zinc/29/76/26/184297626.db2.gz LQMJWHNITHLMNQ-LPHOPBHVSA-N 1 0 320.436 3.486 1 0 DGAFRO CC[C@H](Nc1nc(CC[NH3+])nc2ccccc21)c1cc(C)ccn1 ZINC000065394333 184334428 /nfs/dbraw/zinc/33/44/28/184334428.db2.gz FJJHYHYQKWGPLR-HNNXBMFYSA-N 1 0 321.428 3.398 1 0 DGAFRO C[N@H+]1[C@@H]2CC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2 ZINC000000003779 560176516 /nfs/dbraw/zinc/17/65/16/560176516.db2.gz ILXWRFDRNAKTDD-GOOCMWNKSA-N 1 0 313.445 3.119 1 0 in-vitro DGAFRO CC(C)C[N@@H+]1CCCC2(CCN(C(=O)c3ccco3)CC2)C1 ZINC000004238187 181086844 /nfs/dbraw/zinc/08/68/44/181086844.db2.gz VTHHPOGSEPNNAH-UHFFFAOYSA-N 1 0 304.434 3.254 1 0 DGAFRO CCC[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)NC1CCCCC1)C2 ZINC000004374670 181104030 /nfs/dbraw/zinc/10/40/30/181104030.db2.gz SAJJEQGWJPZSPH-ALOPSCKCSA-N 1 0 307.482 3.414 1 0 DGAFRO O=C(Cc1ccc(Cl)cc1)N1CCCC[C@H]1C[NH+]1CCCC1 ZINC000013861041 181907539 /nfs/dbraw/zinc/90/75/39/181907539.db2.gz WHXQHLJEASVPJJ-KRWDZBQOSA-N 1 0 320.864 3.359 1 0 DGAFRO Fc1ccc2[nH]c([C@H]3CCC[N@@H+]3CCCn3cccn3)nc2c1 ZINC000020118788 182189206 /nfs/dbraw/zinc/18/92/06/182189206.db2.gz APMFGVSLXWBVNW-MRXNPFEDSA-N 1 0 313.380 3.126 1 0 DGAFRO CCCCN(CCCC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH3+] ZINC000026972972 182459834 /nfs/dbraw/zinc/45/98/34/182459834.db2.gz WAYQJEFKYGUQDL-IEBWSBKVSA-N 1 0 302.462 3.332 1 0 DGAFRO CCC(=O)N(c1ccc(C(C)=O)cc1)[C@H]1CCC[C@H]1[NH+](C)C ZINC000028241148 182515879 /nfs/dbraw/zinc/51/58/79/182515879.db2.gz YVRWWBMVCROFEV-SJORKVTESA-N 1 0 302.418 3.115 1 0 DGAFRO C[NH2+]CCOc1ccc(Cl)c2c1C1(CCCCC1)NC(=O)N2 ZINC000028374413 182522044 /nfs/dbraw/zinc/52/20/44/182522044.db2.gz UQZKFTSBRMZGHX-UHFFFAOYSA-N 1 0 323.824 3.233 1 0 DGAFRO CCOC(=O)N(Cc1ccccc1C(F)(F)F)[C@H]1CC[NH2+]C1 ZINC000040407158 183062142 /nfs/dbraw/zinc/06/21/42/183062142.db2.gz FFJNDOUWRPDJJX-LBPRGKRZSA-N 1 0 316.323 3.026 1 0 DGAFRO Brc1cc2ccncc2cc1OC1CC[NH2+]CC1 ZINC000040937073 183148739 /nfs/dbraw/zinc/14/87/39/183148739.db2.gz YYHDSZUOLCNFGQ-UHFFFAOYSA-N 1 0 307.191 3.128 1 0 DGAFRO c1cc2c(OCC[C@H]3CCCC[NH2+]3)nc3ccsc3n2c1 ZINC000040977397 183154743 /nfs/dbraw/zinc/15/47/43/183154743.db2.gz DAKJEJKRHITXAV-GFCCVEGCSA-N 1 0 301.415 3.460 1 0 DGAFRO C[NH+](C)CCN1C(=O)CS[C@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000040880176 183146036 /nfs/dbraw/zinc/14/60/36/183146036.db2.gz JCVJQCKYYBZEBG-UUMMVJRDSA-N 1 0 322.518 3.056 1 0 DGAFRO COC1=CC(c2ccc[nH]2)=[NH+]C1=CN[C@H]1CCc2ccccc21 ZINC000058591037 184123963 /nfs/dbraw/zinc/12/39/63/184123963.db2.gz OPTBBFZTKBGGHQ-BRYHAGSVSA-N 1 0 305.381 3.466 1 0 DGAFRO CCCNC(=O)[C@]1(C)CCC[N@H+](Cc2c(F)cccc2F)C1 ZINC000061906509 184194321 /nfs/dbraw/zinc/19/43/21/184194321.db2.gz DSAWENUJLJVSDD-QGZVFWFLSA-N 1 0 310.388 3.093 3 0 DGAFRO CN1OC[C@@H]2C[NH2+][C@H](c3cccc(Oc4ccccc4)c3)C[C@@H]21 ZINC000061924156 184195798 /nfs/dbraw/zinc/19/57/98/184195798.db2.gz XGSQMVZVNFTGLU-SNRMKQJTSA-N 1 0 310.397 3.375 3 0 DGAFRO CCc1ccc(OC)c(C(=O)NC[C@@H]2CCC[N@H+]2CC)c1Cl ZINC000064448124 184297494 /nfs/dbraw/zinc/29/74/94/184297494.db2.gz YBXCOWRSGYAPSD-ZDUSSCGKSA-N 1 0 324.852 3.125 1 0 DGAFRO C[C@@H](c1ccccn1)N(CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066077037 184386890 /nfs/dbraw/zinc/38/68/90/184386890.db2.gz OSZUXHNLRBBQOK-HNNXBMFYSA-N 1 0 323.444 3.260 1 0 DGAFRO O=C(c1ccc2nc(N3CC[NH+](C4CC4)CC3)ccc2c1)C1CC1 ZINC000006716958 134477019 /nfs/dbraw/zinc/47/70/19/134477019.db2.gz REZSROOERNUDJU-UHFFFAOYSA-N 1 0 321.424 3.112 1 0 DGAFRO Fc1ccc(-c2csc([C@H]3C[N@@H+]4CCC[C@@H]4CO3)n2)cc1 ZINC000102662538 431996088 /nfs/dbraw/zinc/99/60/88/431996088.db2.gz UJWXLWUUCKHORS-UKRRQHHQSA-N 1 0 304.390 3.485 1 0 DGAFRO CCOC(=O)[C@]12C[C@@]1(c1ccc(Cl)c(Cl)c1)CC[NH2+]C2 ZINC000096900644 185390391 /nfs/dbraw/zinc/39/03/91/185390391.db2.gz OWTIWTHXBDWNDV-HUUCEWRRSA-N 1 0 314.212 3.178 1 0 DGAFRO C[NH+](C)C1CCN(c2ncnc3c4ccccc4sc32)CC1 ZINC000073196587 191290505 /nfs/dbraw/zinc/29/05/05/191290505.db2.gz VTJHWTSELJTFSV-UHFFFAOYSA-N 1 0 312.442 3.375 1 0 DGAFRO CC(=O)c1c(NNc2cc(C)c3ccccc3[nH+]2)cc(C)oc1=O ZINC000073258731 191296887 /nfs/dbraw/zinc/29/68/87/191296887.db2.gz XQTWNTWKKMFHCZ-UHFFFAOYSA-N 1 0 323.352 3.446 1 0 DGAFRO C[NH+](C)[C@@H]1CCC[C@@H]1N(C=O)c1ccc(Cl)c(Cl)c1 ZINC000028239365 182515874 /nfs/dbraw/zinc/51/58/74/182515874.db2.gz RPNMZPDGZYDEEI-KGLIPLIRSA-N 1 0 301.217 3.439 1 0 DGAFRO c1cc2c(OCCC[NH+]3CCCC3)nc3ccsc3n2c1 ZINC000040379316 183057916 /nfs/dbraw/zinc/05/79/16/183057916.db2.gz XYKSUODDWCJBDP-UHFFFAOYSA-N 1 0 301.415 3.414 1 0 DGAFRO Cc1cccnc1Nc1nc2ccc(C3=[NH+]CCN3)cc2s1 ZINC000040404331 183062407 /nfs/dbraw/zinc/06/24/07/183062407.db2.gz WCQOHDWJYFGLCV-UHFFFAOYSA-N 1 0 309.398 3.093 1 0 DGAFRO C[NH2+]C[C@@H](O)[C@H](c1cccc(Cl)c1)N(C)c1ccccc1 ZINC000040876229 183145522 /nfs/dbraw/zinc/14/55/22/183145522.db2.gz VMHPHANZAYAVEB-SJORKVTESA-N 1 0 304.821 3.098 1 0 DGAFRO CCCCCCOc1ccc2c(c1)OC[C@@H](C[NH+](C)C)C2=O ZINC000043011329 183327736 /nfs/dbraw/zinc/32/77/36/183327736.db2.gz IOTNKWHDDKNWCJ-CQSZACIVSA-N 1 0 305.418 3.399 1 0 DGAFRO Cc1ccccc1C[N@H+](C)CCCn1c2ccccc2oc1=O ZINC000043122413 183339302 /nfs/dbraw/zinc/33/93/02/183339302.db2.gz VVDAGZXITNQWJW-UHFFFAOYSA-N 1 0 310.397 3.425 1 0 DGAFRO CCC[C@H]1CC[NH2+][C@@H]([C@@H](O)c2ccnc3ccc(OC)cc32)C1 ZINC000058589983 184124159 /nfs/dbraw/zinc/12/41/59/184124159.db2.gz DPNOTFGEJLTILG-BKTGTZMESA-N 1 0 314.429 3.445 1 0 DGAFRO CCOC(=O)c1c(C)n(C)c2ccc(C[NH+]3CCCC3)cc21 ZINC000058603914 184124567 /nfs/dbraw/zinc/12/45/67/184124567.db2.gz ARUGGUXRKLJRRG-UHFFFAOYSA-N 1 0 300.402 3.259 1 0 DGAFRO Cc1ccc(O)c(-c2nc3ccccc3c(N[C@H]3CC[NH2+]C3)n2)c1 ZINC000059276670 184136218 /nfs/dbraw/zinc/13/62/18/184136218.db2.gz BOWCJYLFFPRVBT-ZDUSSCGKSA-N 1 0 320.396 3.085 1 0 DGAFRO O=C1c2ccccc2Oc2ccccc2C12CC[NH+](CCO)CC2 ZINC000060051841 184144091 /nfs/dbraw/zinc/14/40/91/184144091.db2.gz HMHYLAWHZRUUKP-UHFFFAOYSA-N 1 0 323.392 3.001 1 0 DGAFRO CCNC(=O)[C@]1(C)CCC[N@H+](Cc2cc3ccccc3o2)C1 ZINC000061906666 184194839 /nfs/dbraw/zinc/19/48/39/184194839.db2.gz FAIXKZSVRASOIC-GOSISDBHSA-N 1 0 300.402 3.171 3 0 DGAFRO NNc1[nH+]cnc2c1cc(-c1ccccc1)n2-c1ccccc1 ZINC000064436423 184296377 /nfs/dbraw/zinc/29/63/77/184296377.db2.gz OJMOSVPTJOUDCA-UHFFFAOYSA-N 1 0 301.353 3.373 1 0 DGAFRO O=C1CS[C@@H](c2cccc(Cl)c2)N1CC[NH+]1CCCCC1 ZINC000096928636 185392295 /nfs/dbraw/zinc/39/22/95/185392295.db2.gz ISXPGRXNMJPMHK-INIZCTEOSA-N 1 0 324.877 3.400 1 0 DGAFRO CCN(C(=O)c1ccccc1OCC(C)C)[C@@H]1CCC[C@H]([NH3+])C1 ZINC000096940004 185393145 /nfs/dbraw/zinc/39/31/45/185393145.db2.gz UUVYZHJJPCKHMJ-JKSUJKDBSA-N 1 0 318.461 3.453 1 0 DGAFRO Cc1ccc(=O)n(-c2ccc(OCCC[NH+]3CCCC3)cc2)c1 ZINC000103233131 185439755 /nfs/dbraw/zinc/43/97/55/185439755.db2.gz KLBMXMPSVPFBSN-UHFFFAOYSA-N 1 0 312.413 3.011 1 0 DGAFRO CCOc1ccccc1-c1nc(CN(C)CCC[NH+](C)C)co1 ZINC000072180306 191071943 /nfs/dbraw/zinc/07/19/43/191071943.db2.gz YAOWCOXZXNNLSD-UHFFFAOYSA-N 1 0 317.433 3.124 1 0 DGAFRO CC(C)C[N@@H+]1CCCC2(CCN(C(=O)c3ccncc3)CC2)C1 ZINC000003955847 181058712 /nfs/dbraw/zinc/05/87/12/181058712.db2.gz NVNPANRTKGWPKU-UHFFFAOYSA-N 1 0 315.461 3.056 1 0 DGAFRO COc1cc2c(cc1OC)[C@H]1[NH2+]CCC[C@H]1[C@@H]2c1ccc(N)cc1 ZINC000005319262 181229181 /nfs/dbraw/zinc/22/91/81/181229181.db2.gz UTQZYUJKGSTGHD-GKCIPKSASA-N 1 0 324.424 3.472 1 0 DGAFRO CC(CO)(CO)[NH2+]Cc1cccc2c1-c1cccc3cccc-2c13 ZINC000005761721 181281537 /nfs/dbraw/zinc/28/15/37/181281537.db2.gz MLJNLTKZDVMQQC-UHFFFAOYSA-N 1 0 319.404 3.320 1 0 DGAFRO Nc1nc(N)c2c([nH+]1)CC[C@@H](Cc1cccc(C(F)(F)F)c1)C2 ZINC000005974023 181302952 /nfs/dbraw/zinc/30/29/52/181302952.db2.gz ZTBLNWBSVGJVID-JTQLQIEISA-N 1 0 322.334 3.007 1 0 DGAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)[NH2+]2 ZINC000005997305 181304373 /nfs/dbraw/zinc/30/43/73/181304373.db2.gz JFUNLJPTPCQLIR-PJQZNRQZSA-N 1 0 314.212 3.391 1 0 DGAFRO Fc1ccc(-c2n[nH]cc2C[NH2+][C@H]2COc3ccccc3C2)cc1 ZINC000020149417 182192583 /nfs/dbraw/zinc/19/25/83/182192583.db2.gz ADKKOVCHYFQAJW-QGZVFWFLSA-N 1 0 323.371 3.309 1 0 DGAFRO CCN(C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH3+])C1CCCCC1 ZINC000029127555 182552738 /nfs/dbraw/zinc/55/27/38/182552738.db2.gz NUQCHJVIHOGEMV-QFBILLFUSA-N 1 0 300.446 3.084 1 0 DGAFRO F[C@H]1CCN(Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000040395761 183060641 /nfs/dbraw/zinc/06/06/41/183060641.db2.gz CNANVGDNJVODAU-SFHVURJKSA-N 1 0 320.452 3.485 1 0 DGAFRO CCOc1ccccc1O[C@H]1c2ccccc2CO[C@@H]1C[NH2+]C ZINC000040957787 183151502 /nfs/dbraw/zinc/15/15/02/183151502.db2.gz FTQUSRCNRLUCRK-MOPGFXCFSA-N 1 0 313.397 3.324 1 0 DGAFRO Cc1c(-c2cc(-c3ccccc3)no2)cnn1C1CC[NH2+]CC1 ZINC000040973115 183153928 /nfs/dbraw/zinc/15/39/28/183153928.db2.gz XOFIFFNLXAVCSI-UHFFFAOYSA-N 1 0 308.385 3.438 1 0 DGAFRO Fc1cccc(O[C@H](c2cccnc2)C2CC[NH2+]CC2)c1F ZINC000043069344 183333691 /nfs/dbraw/zinc/33/36/91/183333691.db2.gz XLDPRVVEMAUFLK-KRWDZBQOSA-N 1 0 304.340 3.480 1 0 DGAFRO COc1c(F)cccc1C[C@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000049053956 183707004 /nfs/dbraw/zinc/70/70/04/183707004.db2.gz RANMCMHHAKTCAZ-GOSISDBHSA-N 1 0 314.404 3.023 1 0 in-vitro DGAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1CCCc1ccccc1)[N@@H+]2C ZINC000058533339 184121292 /nfs/dbraw/zinc/12/12/92/184121292.db2.gz YAMWQEQZRQCOEC-WNRNVDISSA-N 1 0 301.430 3.281 1 0 DGAFRO C[NH+](C)CC[C@@H](c1ccc2cc(Cl)ccc2c1)n1ncnn1 ZINC000058592043 184123992 /nfs/dbraw/zinc/12/39/92/184123992.db2.gz ALCQDLGGOYWNLP-INIZCTEOSA-N 1 0 315.808 3.021 1 0 DGAFRO F[C@H]1CC[N@H+](CCC2=C(Cc3cnccn3)c3ccccc3C2)C1 ZINC000066066160 184386333 /nfs/dbraw/zinc/38/63/33/184386333.db2.gz ZMXXHEQIAQJFTR-KRWDZBQOSA-N 1 0 323.415 3.463 1 0 DGAFRO CCCCCC[C@@]1(C)NC(=[NH2+])NC(=N)N1c1cccc(Cl)c1 ZINC000013559306 134513129 /nfs/dbraw/zinc/51/31/29/134513129.db2.gz VSXVVMCROPSSBG-INIZCTEOSA-N 1 0 321.856 3.476 1 0 DGAFRO NC(=[NH2+])c1cc2c(cccc2O[C@@H](CO)c2ccccc2)s1 ZINC000045357364 581096702 /nfs/dbraw/zinc/09/67/02/581096702.db2.gz TYQUIMNJDNFTJV-AWEZNQCLSA-N 1 0 312.394 3.298 1 0 DGAFRO C[NH2+]CCN1CCCc2cc(NC(=N)c3cccs3)ccc21 ZINC000095556760 185379622 /nfs/dbraw/zinc/37/96/22/185379622.db2.gz OGZIQVTYHMBLMX-UHFFFAOYSA-N 1 0 314.458 3.158 1 0 DGAFRO COc1ccc(CC[N@@H+]2CCc3cc(OC)c(O)cc3C2)cc1 ZINC000095556197 185379744 /nfs/dbraw/zinc/37/97/44/185379744.db2.gz GPFSNELVAXRLCY-UHFFFAOYSA-N 1 0 313.397 3.010 1 0 DGAFRO c1cc2c(ncc3ncn([C@@H]4CC[N@@H+](Cc5ccccc5)C4)c32)[nH]1 ZINC000095580041 185380930 /nfs/dbraw/zinc/38/09/30/185380930.db2.gz KOPPQNKTLPWVND-OAHLLOKOSA-N 1 0 317.396 3.360 1 0 DGAFRO C[C@]1(c2cccc(-c3cncc(F)c3)c2)NC(=[NH2+])[C@@H]2CCCCN21 ZINC000096906029 185390729 /nfs/dbraw/zinc/39/07/29/185390729.db2.gz LXQPUHUACOXCSI-HKUYNNGSSA-N 1 0 324.403 3.286 1 0 DGAFRO Fc1ccccc1Sc1ccc2c(c1)N1CC[NH2+]C[C@@H]1C2 ZINC000071280530 190952044 /nfs/dbraw/zinc/95/20/44/190952044.db2.gz FIZHFFJIUODSTI-ZDUSSCGKSA-N 1 0 300.402 3.311 1 0 DGAFRO Cn1c(CC[NH3+])c(-c2ccccc2)c2cc(Cl)ccc2c1=O ZINC000072105232 191036381 /nfs/dbraw/zinc/03/63/81/191036381.db2.gz RZNMRPGLSRDRIO-UHFFFAOYSA-N 1 0 312.800 3.360 1 0 DGAFRO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](C[C@@H](O)COc1ccccc1)C2 ZINC000003324694 181005565 /nfs/dbraw/zinc/00/55/65/181005565.db2.gz TWFIYJORCSEMDQ-FCEWJHQRSA-N 1 0 303.446 3.327 1 0 DGAFRO Cn1cc(-c2noc([C@@H]3C[NH+]4CCC3CC4)n2)c2ccccc21 ZINC000003776322 181045111 /nfs/dbraw/zinc/04/51/11/181045111.db2.gz LBRWDGATMOZICE-CQSZACIVSA-N 1 0 308.385 3.038 1 0 DGAFRO c1ccc2ncc(-c3noc([C@H]4C[NH+]5CCC4CC5)n3)cc2c1 ZINC000004631939 181130791 /nfs/dbraw/zinc/13/07/91/181130791.db2.gz XFRZZTCVWZZKHD-HNNXBMFYSA-N 1 0 306.369 3.094 1 0 DGAFRO C[NH+](C)CCNC(=O)c1cccc2ccc(-c3ccccc3)nc21 ZINC000005957842 181300887 /nfs/dbraw/zinc/30/08/87/181300887.db2.gz DKGAQCFUFLDBDT-UHFFFAOYSA-N 1 0 319.408 3.193 1 0 DGAFRO CC[N@@H+]1CCC[C@@H]1CNc1ncnc2c3cc(F)ccc3[nH]c21 ZINC000006498876 181346761 /nfs/dbraw/zinc/34/67/61/181346761.db2.gz AJNUWNVGWAWEEQ-GFCCVEGCSA-N 1 0 313.380 3.098 1 0 DGAFRO COc1ccc(N(C)C(=O)Oc2ccc3c(c2)[C@H]([NH3+])CC3)cc1 ZINC000013492206 181856259 /nfs/dbraw/zinc/85/62/59/181856259.db2.gz KLKHEERGMBJKHN-QGZVFWFLSA-N 1 0 312.369 3.276 1 0 DGAFRO O=C(Nc1ccccc1)O[C@@H]1CCCC[C@@H]1C[NH+]1CCOCC1 ZINC000013557352 181861381 /nfs/dbraw/zinc/86/13/81/181861381.db2.gz OUQHMSYDBWEGJY-NVXWUHKLSA-N 1 0 318.417 3.126 1 0 DGAFRO CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]4C[NH3+])[C@@H]3CC[C@@H]12 ZINC000029415574 182565201 /nfs/dbraw/zinc/56/52/01/182565201.db2.gz CSYFSXULAZCESX-FRACMFGPSA-N 1 0 318.505 3.425 1 0 DGAFRO COc1cc2c(cc1OC)C(C)[N+](=O)[C@@H](c1ccc(C)cc1)N2 ZINC000101179602 193809055 /nfs/dbraw/zinc/80/90/55/193809055.db2.gz OYGXGTBMPANBEJ-SFHVURJKSA-N 1 0 312.369 3.456 1 0 DGAFRO CN1C(=O)[C@@H](C[NH+]2CCCCC2)C[C@H]1c1ccccc1Cl ZINC000040423304 183065464 /nfs/dbraw/zinc/06/54/64/183065464.db2.gz GDZGOFAYHDZXOG-CJNGLKHVSA-N 1 0 306.837 3.345 1 0 DGAFRO C[C@H]1[C@@H]2Cc3ccc4c(N)ncnc4c3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040896580 183147341 /nfs/dbraw/zinc/14/73/41/183147341.db2.gz ZYYCSXTURJNMLS-APXLUKDGSA-N 1 0 322.456 3.146 1 0 DGAFRO COC[C@@H]([NH3+])CCC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040917506 183148228 /nfs/dbraw/zinc/14/82/28/183148228.db2.gz TYYSYXVLDHTIGO-AWEZNQCLSA-N 1 0 314.385 3.171 1 0 DGAFRO C[C@@H]1CCCC[N@@H+]1CCN1CCN(c2cccc(Cl)c2)C1=O ZINC000042921086 183318106 /nfs/dbraw/zinc/31/81/06/183318106.db2.gz ILLQMENNVJLGMH-CQSZACIVSA-N 1 0 321.852 3.456 1 0 DGAFRO C[C@H]1Oc2c(cccc2C(=O)OC2C[C@H]3CC[C@@H](C2)[N@H+]3C)[C@@H]1C ZINC000058554522 184122270 /nfs/dbraw/zinc/12/22/70/184122270.db2.gz RUNRNNPTRRQEIH-ARJVPZMDSA-N 1 0 315.413 3.353 1 0 DGAFRO CCNC(=O)[C@]1(C)CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000061902613 184193584 /nfs/dbraw/zinc/19/35/84/184193584.db2.gz FKGWBYPPLXVOSR-OAHLLOKOSA-N 1 0 314.351 3.054 3 0 DGAFRO COc1ccccc1NC(=O)Nc1nc([C@@H]([NH3+])C(C)C)cs1 ZINC000061907979 184194509 /nfs/dbraw/zinc/19/45/09/184194509.db2.gz LKAYSVCMQQPPGO-ZDUSSCGKSA-N 1 0 320.418 3.452 3 0 DGAFRO CCNC(=O)[C@]1(C)CC[N@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000061896361 184193097 /nfs/dbraw/zinc/19/30/97/184193097.db2.gz DFUNCJGIBYYGLB-OAHLLOKOSA-N 1 0 314.351 3.054 3 0 DGAFRO CN1C(=O)CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@@H](C[NH3+])CC[C@H]4[C@@H]3CC[C@@H]12 ZINC000079161613 185160878 /nfs/dbraw/zinc/16/08/78/185160878.db2.gz CSYFSXULAZCESX-BLRMTRSHSA-N 1 0 318.505 3.425 1 0 DGAFRO CC1(C)[C@H](Cc2cc(CO)on2)C[C@@H]1[NH+](CC1CC1)CC1CC1 ZINC000072320748 191120683 /nfs/dbraw/zinc/12/06/83/191120683.db2.gz WUAJVUVFMIWHKI-QAPCUYQASA-N 1 0 318.461 3.246 1 0 DGAFRO CCC[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)c1ccccc1F)C2 ZINC000004886990 181167671 /nfs/dbraw/zinc/16/76/71/181167671.db2.gz ASZIWDCSTSMRBY-GOOCMWNKSA-N 1 0 304.409 3.351 1 0 DGAFRO CC(CO)(CO)[NH2+]Cc1cc2c3c(cccc3c1)-c1ccccc1-2 ZINC000005761708 181281683 /nfs/dbraw/zinc/28/16/83/181281683.db2.gz NYTWHZNFWPEHKN-UHFFFAOYSA-N 1 0 319.404 3.320 1 0 DGAFRO Nc1nc(N)c2c([nH+]1)CC[C@@H](CNc1cccc3ccccc31)C2 ZINC000005940020 181298662 /nfs/dbraw/zinc/29/86/62/181298662.db2.gz BALDIYHNZLXZIW-GFCCVEGCSA-N 1 0 319.412 3.011 1 0 DGAFRO CC[N@@H+]1CCC[C@H]1CNc1ncnc2c3cc(F)ccc3[nH]c21 ZINC000006498877 181346587 /nfs/dbraw/zinc/34/65/87/181346587.db2.gz AJNUWNVGWAWEEQ-LBPRGKRZSA-N 1 0 313.380 3.098 1 0 DGAFRO CC(C)CN(C(=O)c1ccc(Cl)cc1Cl)[C@H]1CC[NH2+]C1 ZINC000006718099 181376338 /nfs/dbraw/zinc/37/63/38/181376338.db2.gz IDJLHSSQHKZAPT-LBPRGKRZSA-N 1 0 315.244 3.454 1 0 DGAFRO Clc1ncc(OC[C@H]2CCC[NH2+]2)cc1/C=C/c1ccncc1 ZINC000026734986 182451245 /nfs/dbraw/zinc/45/12/45/182451245.db2.gz FRJSZKKMSWCQFS-NHZBNJEXSA-N 1 0 315.804 3.431 1 0 DGAFRO CC1(NC2=[NH+]CCNC(c3ccc(F)cc3)=C2)CCCCC1 ZINC000101065150 193807290 /nfs/dbraw/zinc/80/72/90/193807290.db2.gz DBBBDBCAUOTQCC-UHFFFAOYSA-N 1 0 301.409 3.481 1 0 DGAFRO NC(=O)c1cc(-c2ccccc2)cc2c([C@H]3CCC[NH2+]C3)c[nH]c21 ZINC000038342293 182998433 /nfs/dbraw/zinc/99/84/33/182998433.db2.gz WEDULMQJBAQTCR-AWEZNQCLSA-N 1 0 319.408 3.401 1 0 DGAFRO Cc1ccc2snc(NC(=O)[C@H](C)N3CCCCC3)c2c1 ZINC000040406257 183062392 /nfs/dbraw/zinc/06/23/92/183062392.db2.gz JKTSALJGASPWJC-LBPRGKRZSA-N 1 0 303.431 3.418 1 0 DGAFRO C[C@@H](Oc1ccccc1)C(=O)N(C[C@H]1CCC[NH2+]1)c1ccccc1 ZINC000040950670 183150713 /nfs/dbraw/zinc/15/07/13/183150713.db2.gz YRWQJBJKMOMRRD-IAGOWNOFSA-N 1 0 324.424 3.239 1 0 DGAFRO O[C@H]1OC2(CC[NH+](Cc3ccc(F)cc3)CC2)c2ccccc21 ZINC000040875399 183145655 /nfs/dbraw/zinc/14/56/55/183145655.db2.gz LSWHJHOGBWZDIQ-SFHVURJKSA-N 1 0 313.372 3.338 1 0 DGAFRO [NH3+][C@H]1Cn2c3ccccc3nc2C[C@@H]1c1cc(F)c(F)cc1F ZINC000043011279 183327566 /nfs/dbraw/zinc/32/75/66/183327566.db2.gz WKQNGABWYPCKJE-YGRLFVJLSA-N 1 0 317.314 3.121 1 0 DGAFRO [NH3+]C[C@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1 ZINC000043203335 183344483 /nfs/dbraw/zinc/34/44/83/183344483.db2.gz MLGGUGPIWDHBAI-IBGZPJMESA-N 1 0 317.392 3.178 1 0 DGAFRO c1cnc(N(Cc2ccc3ccccc3c2)C2CC[NH2+]CC2)nc1 ZINC000045252963 183491355 /nfs/dbraw/zinc/49/13/55/183491355.db2.gz GSCMKUDZZALNHS-UHFFFAOYSA-N 1 0 318.424 3.388 1 0 DGAFRO O=C1c2ccc(-c3ccccc3)cc2CCN1CC[NH+]1CCCC1 ZINC000059113344 184134876 /nfs/dbraw/zinc/13/48/76/184134876.db2.gz GSAGTJUQXZNCBN-UHFFFAOYSA-N 1 0 320.436 3.448 1 0 DGAFRO C[NH+](C)CCNc1nc2ccsc2c(Oc2ccccc2)n1 ZINC000061898912 184193470 /nfs/dbraw/zinc/19/34/70/184193470.db2.gz LEKCKUHNDJTTSJ-UHFFFAOYSA-N 1 0 314.414 3.457 3 0 DGAFRO CCCNC(=O)[C@]1(C)CCC[N@H+](C/C=C/c2ccccc2)C1 ZINC000061895659 184193227 /nfs/dbraw/zinc/19/32/27/184193227.db2.gz VAUDSALYHTVKDS-BQHJZSHBSA-N 1 0 300.446 3.328 3 0 DGAFRO Oc1ccc2c(c1)CC[N@@H+](CCCCc1ccccc1)C[C@@H]2O ZINC000064573813 184300799 /nfs/dbraw/zinc/30/07/99/184300799.db2.gz KKLZGWQBNXJWGZ-FQEVSTJZSA-N 1 0 311.425 3.307 1 0 DGAFRO c1[nH]nc2ccc(N[C@@H]3CCC[N@@H+](Cc4ccncc4)C3)cc12 ZINC000028640088 581092335 /nfs/dbraw/zinc/09/23/35/581092335.db2.gz MGVAYCIVCIZWQI-QGZVFWFLSA-N 1 0 307.401 3.034 1 0 DGAFRO [NH3+]C[C@@]1(c2cccc(Cl)c2)CC[C@@H](N2CCCCC2=O)CC1 ZINC000103263387 185442724 /nfs/dbraw/zinc/44/27/24/185442724.db2.gz HPAJLBAQCKXNNT-MAEOIBBWSA-N 1 0 320.864 3.492 1 0 DGAFRO O=C(NCCC[NH2+]C1CCCCC1)[C@H]1C[C@@H]1c1ccccc1 ZINC000140165693 186025928 /nfs/dbraw/zinc/02/59/28/186025928.db2.gz WHELECRLGYDVEV-MSOLQXFVSA-N 1 0 300.446 3.219 1 0 DGAFRO CCc1nn(-c2ccccc2)c2cc(N3CC[NH+](C)CC3)ccc12 ZINC000072178456 191071093 /nfs/dbraw/zinc/07/10/93/191071093.db2.gz NTGSZZBWOJHHFG-UHFFFAOYSA-N 1 0 320.440 3.340 1 0 DGAFRO c1ccc2ncc(-c3noc([C@@H]4C[NH+]5CCC4CC5)n3)cc2c1 ZINC000003780334 181045280 /nfs/dbraw/zinc/04/52/80/181045280.db2.gz XFRZZTCVWZZKHD-OAHLLOKOSA-N 1 0 306.369 3.094 1 0 DGAFRO C[NH+](C)CCNC(=O)c1cccc2c1Sc1ccccc1O2 ZINC000005957836 181300977 /nfs/dbraw/zinc/30/09/77/181300977.db2.gz OXLBMHDCQZQZCM-UHFFFAOYSA-N 1 0 314.410 3.235 1 0 DGAFRO CCCN(CCC)C(=O)/C(=C\[C@H]1CCC[NH2+]1)c1ccccc1 ZINC000013529973 181858226 /nfs/dbraw/zinc/85/82/26/181858226.db2.gz LQMVDUBTZNLLSI-KCGBVJQISA-N 1 0 300.446 3.471 1 0 DGAFRO C[NH+](C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12 ZINC000013864761 181908176 /nfs/dbraw/zinc/90/81/76/181908176.db2.gz UJELDYRUBKQNKE-UHFFFAOYSA-N 1 0 308.381 3.140 1 0 DGAFRO O[C@@H]([C@@H](O)c1ccccc1)[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000017322496 182083616 /nfs/dbraw/zinc/08/36/16/182083616.db2.gz NVPXWDVMTNNNKE-SLFFLAALSA-N 1 0 311.425 3.308 1 0 DGAFRO C[NH2+]CCCCOc1ccccc1[S@@](=O)c1ccccc1 ZINC000029254708 182557826 /nfs/dbraw/zinc/55/78/26/182557826.db2.gz JFDBAQBKDNPUIJ-OAQYLSRUSA-N 1 0 303.427 3.232 1 0 DGAFRO C[NH2+]C[C@@H](O)[C@H](c1ccccc1)N(C)c1ccccc1Cl ZINC000040380757 183058715 /nfs/dbraw/zinc/05/87/15/183058715.db2.gz MYUDLLKSAURVGJ-SJORKVTESA-N 1 0 304.821 3.098 1 0 DGAFRO COC(=O)c1ccc([C@@H]([NH3+])Cc2cc(F)c(F)cc2F)cc1 ZINC000040891559 183146371 /nfs/dbraw/zinc/14/63/71/183146371.db2.gz YGYBYQYARMLNPQ-HNNXBMFYSA-N 1 0 309.287 3.133 1 0 DGAFRO c1cc2ncc(-c3ccc(OCC[NH+]4CCCCC4)cc3)cn2n1 ZINC000040880349 183146079 /nfs/dbraw/zinc/14/60/79/183146079.db2.gz YHXVPMWPSFHODY-UHFFFAOYSA-N 1 0 322.412 3.261 1 0 DGAFRO CSc1ccccc1C(=O)N(CC1CCC1)[C@@H]1CC[NH2+]C1 ZINC000043068228 183333472 /nfs/dbraw/zinc/33/34/72/183333472.db2.gz MQFMYYCALRUDSV-CQSZACIVSA-N 1 0 304.459 3.013 1 0 DGAFRO O[C@@H]1CCC[C@@H]2c3ccc[n+](CCc4ccccc4)c3CC[C@@H]12 ZINC000058507810 184121197 /nfs/dbraw/zinc/12/11/97/184121197.db2.gz BPKKHYFGTSUNIU-YFVAEKQCSA-N 1 0 308.445 3.408 1 0 DGAFRO COc1cccc(Nc2nc([C@H]([NH3+])c3ccccc3)cs2)n1 ZINC000061907582 184194820 /nfs/dbraw/zinc/19/48/20/184194820.db2.gz OBLVJRWQBNIUMQ-OAHLLOKOSA-N 1 0 312.398 3.338 3 0 DGAFRO CCCNC(=O)[C@]1(C)CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000061896257 184193270 /nfs/dbraw/zinc/19/32/70/184193270.db2.gz QPJLZJUVYNWABH-QGZVFWFLSA-N 1 0 308.853 3.468 3 0 DGAFRO C/C=C\[C@H]1CC[NH2+][C@H]([C@H](O)c2ccnc3ccc(OC)cc32)C1 ZINC000064608245 184301807 /nfs/dbraw/zinc/30/18/07/184301807.db2.gz HLGFZUYSBFGVIW-KQRSLJDNSA-N 1 0 312.413 3.221 1 0 DGAFRO CC(C)C[N@@H+]1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 ZINC000049112795 581092670 /nfs/dbraw/zinc/09/26/70/581092670.db2.gz PGOYJAUWQHMNDQ-SVXFNXITSA-N 1 0 304.478 3.048 1 0 DGAFRO COc1ccc2cc3[n+](cc2c1F)CCc1cc2c(cc1-3)OCO2 ZINC000095564810 185380142 /nfs/dbraw/zinc/38/01/42/185380142.db2.gz QDJZOGBCJRYEMX-UHFFFAOYSA-N 1 0 324.331 3.227 1 0 DGAFRO Cc1coc2ccc(N3C[C@@]4(C[NH+]5CCC4CC5)OC3=O)cc12 ZINC000095607759 185382686 /nfs/dbraw/zinc/38/26/86/185382686.db2.gz QENBLMVKRYFDIR-GOSISDBHSA-N 1 0 312.369 3.162 1 0 DGAFRO C[n+]1c(C=Cc2n[nH]c3ccccc23)cc(N)c2ccccc21 ZINC000096914083 185391339 /nfs/dbraw/zinc/39/13/39/185391339.db2.gz HHQRLQGQRSAJJY-UHFFFAOYSA-O 1 0 301.373 3.293 1 0 DGAFRO CCOc1ccc2c(c1)C(=O)c1cc(OCC[NH+](C)C)ccc1-2 ZINC000096927399 185392046 /nfs/dbraw/zinc/39/20/46/185392046.db2.gz OQKUELQWWWDEMY-UHFFFAOYSA-N 1 0 311.381 3.237 1 0 DGAFRO C[N@@H+]1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2C1 ZINC000005699804 181274117 /nfs/dbraw/zinc/27/41/17/181274117.db2.gz DKGLLPPJPAJWAE-UHOFOFEASA-N 1 0 306.837 3.190 1 0 DGAFRO C/C=C/[C@H]1CC[NH2+][C@H]([C@@H](O)c2ccnc3ccc(OC)cc32)C1 ZINC000195260456 201367269 /nfs/dbraw/zinc/36/72/69/201367269.db2.gz HLGFZUYSBFGVIW-FHLLVTLUSA-N 1 0 312.413 3.221 1 0 DGAFRO C/C=C\[C@H]1CC[NH2+][C@H]([C@@H](O)c2ccnc3ccc(OC)cc32)C1 ZINC000195260445 201367838 /nfs/dbraw/zinc/36/78/38/201367838.db2.gz HLGFZUYSBFGVIW-KUFFPMMNSA-N 1 0 312.413 3.221 1 0 DGAFRO O[C@@H](c1ccccc1)[C@@H](O)[C@H](c1ccccc1)[NH+]1CCCCC1 ZINC000017322497 182083372 /nfs/dbraw/zinc/08/33/72/182083372.db2.gz NVPXWDVMTNNNKE-UFYCRDLUSA-N 1 0 311.425 3.308 1 0 DGAFRO COc1ccc(F)cc1CN[C@H]1CCC[NH2+][C@H]1c1ccccc1 ZINC000022938133 182343367 /nfs/dbraw/zinc/34/33/67/182343367.db2.gz UROCNOMWWGVJRX-HKUYNNGSSA-N 1 0 314.404 3.417 1 0 DGAFRO CC(=O)Nc1ccc(C2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)cc1 ZINC000028235589 182515138 /nfs/dbraw/zinc/51/51/38/182515138.db2.gz LTEOVCRNCJPWCC-MOPGFXCFSA-N 1 0 316.445 3.128 1 0 DGAFRO CCN(CC)C(=O)[C@@]1(c2ccccc2)[C@H](C[NH3+])[C@@H]1c1ccccc1 ZINC000029046920 182549809 /nfs/dbraw/zinc/54/98/09/182549809.db2.gz FOMBUMQDBKFBLB-DYXWJJEUSA-N 1 0 322.452 3.165 1 0 DGAFRO Fc1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1 ZINC000029130955 182553688 /nfs/dbraw/zinc/55/36/88/182553688.db2.gz GLVQOWPVSRVXHR-UHFFFAOYSA-N 1 0 317.347 3.350 1 0 DGAFRO Fc1cccc(O[C@@H](c2cccnc2)C2CC[NH2+]CC2)c1F ZINC000043069340 183333366 /nfs/dbraw/zinc/33/33/66/183333366.db2.gz XLDPRVVEMAUFLK-QGZVFWFLSA-N 1 0 304.340 3.480 1 0 DGAFRO Cc1c(C[NH2+][C@H]2CC[C@@H](F)C2)[nH]nc1-c1cnc(C)c(F)c1 ZINC000043022723 183330308 /nfs/dbraw/zinc/33/03/08/183330308.db2.gz HGMBWWNKONNNTI-OLZOCXBDSA-N 1 0 306.360 3.208 1 0 DGAFRO [NH3+][C@H](c1csc(Nc2cnccn2)n1)c1ccccc1Cl ZINC000061903712 184194019 /nfs/dbraw/zinc/19/40/19/184194019.db2.gz ROVCZLRAZXJZET-ZDUSSCGKSA-N 1 0 317.805 3.378 3 0 DGAFRO CCCNC(=O)[C@@]1(C)CCC[N@H+](C/C=C/c2ccccc2)C1 ZINC000061895660 184192928 /nfs/dbraw/zinc/19/29/28/184192928.db2.gz VAUDSALYHTVKDS-SSVWKNEZSA-N 1 0 300.446 3.328 3 0 DGAFRO C[NH+](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C ZINC000066065853 184386661 /nfs/dbraw/zinc/38/66/61/184386661.db2.gz INRGCPQCVSERCE-FFDFYAMSSA-N 1 0 315.457 3.149 1 0 DGAFRO O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCCCCCC1 ZINC000072112581 184930992 /nfs/dbraw/zinc/93/09/92/184930992.db2.gz XRZYRYVDXLRLPO-HXUWFJFHSA-N 1 0 324.448 3.147 1 0 DGAFRO Fc1ccc(-c2csc([C@H]3C[N@@H+]4CCC[C@H]4CO3)n2)cc1 ZINC000363447375 434055166 /nfs/dbraw/zinc/05/51/66/434055166.db2.gz UJWXLWUUCKHORS-DZGCQCFKSA-N 1 0 304.390 3.485 1 0 DGAFRO Cc1noc([C@]23C[C@@]2(c2ccc(Cl)c(Cl)c2)CC[NH2+]C3)n1 ZINC000072116441 191038266 /nfs/dbraw/zinc/03/82/66/191038266.db2.gz OVVOKUDGMQGUQG-HUUCEWRRSA-N 1 0 324.211 3.258 1 0 DGAFRO CCCCN(CCCC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH3+] ZINC000001846947 180898352 /nfs/dbraw/zinc/89/83/52/180898352.db2.gz WAYQJEFKYGUQDL-PKOBYXMFSA-N 1 0 302.462 3.332 1 0 DGAFRO CCCC[NH2+]C[C@@H](O)Cn1c2ccccc2c2c1CCCC2 ZINC000073196697 191290076 /nfs/dbraw/zinc/29/00/76/191290076.db2.gz VTNKXNAIJLISBW-OAHLLOKOSA-N 1 0 300.446 3.271 1 0 DGAFRO C[NH+](C)Cc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1 ZINC000003832207 181047781 /nfs/dbraw/zinc/04/77/81/181047781.db2.gz PISBNXWDAGANOP-UHFFFAOYSA-N 1 0 319.408 3.113 1 0 in-vivo DGAFRO Cc1cccc2c1Sc1ccccc1[C@H]2NC(=O)C[NH+](C)C ZINC000005722588 181276930 /nfs/dbraw/zinc/27/69/30/181276930.db2.gz CLPAQTULVNFIMZ-QGZVFWFLSA-N 1 0 312.438 3.227 1 0 DGAFRO Clc1ncc(OC[C@@H]2CCC[NH2+]2)cc1/C=C/c1ccccn1 ZINC000013474392 181854020 /nfs/dbraw/zinc/85/40/20/181854020.db2.gz XQTDYCVWQPMOPH-LFAOLKIESA-N 1 0 315.804 3.431 1 0 DGAFRO COc1cccc2c3c4c(cc5c3CC[NH2+]C5)CCC(=O)n4c21 ZINC000013558719 181861661 /nfs/dbraw/zinc/86/16/61/181861661.db2.gz ADNXJRWPXNPPPG-UHFFFAOYSA-N 1 0 306.365 3.035 1 0 DGAFRO CC(=O)[C@H]1CC[C@H]2[C@@H]3C[NH2+][C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013704293 181881739 /nfs/dbraw/zinc/88/17/39/181881739.db2.gz MSHKFCMGUFHWHD-RGKKAASSSA-N 1 0 319.489 3.157 1 0 DGAFRO C/C=C1/C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(O)cc21 ZINC000016924626 182064728 /nfs/dbraw/zinc/06/47/28/182064728.db2.gz VBKQRUUVDAWDIP-CEAZRCPHSA-N 1 0 310.397 3.014 1 0 DGAFRO CC1=[NH+]CCNC2=C1[C@@H](c1cccs1)N(c1ccccc1)C2=O ZINC000020440354 182217852 /nfs/dbraw/zinc/21/78/52/182217852.db2.gz QJFAVULYRVUIFU-QGZVFWFLSA-N 1 0 323.421 3.154 1 0 DGAFRO Cc1ccc(-n2cccn2)c(CN2CCC[C@@H]([NH+]3CCCC3)C2)c1 ZINC000020600723 182236505 /nfs/dbraw/zinc/23/65/05/182236505.db2.gz BMNGFOWSXJEZTN-LJQANCHMSA-N 1 0 324.472 3.241 1 0 DGAFRO COC[C@@H](C)[N@@H+]1CCc2onc(-c3ccc(F)c(F)c3)c2C1 ZINC000023130253 182350123 /nfs/dbraw/zinc/35/01/23/182350123.db2.gz MIJQGJQZJPCVCL-SNVBAGLBSA-N 1 0 308.328 3.013 1 0 DGAFRO CN(C)c1ccc(C2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)cc1 ZINC000028231337 182514243 /nfs/dbraw/zinc/51/42/43/182514243.db2.gz PYZSPSOZFSNJEF-MOPGFXCFSA-N 1 0 302.462 3.236 1 0 DGAFRO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH2+]CC(C)C ZINC000029128316 182552735 /nfs/dbraw/zinc/55/27/35/182552735.db2.gz QPWPMQLSJRESDN-PKOBYXMFSA-N 1 0 302.462 3.058 1 0 DGAFRO CN1CC[NH+](CC23CC(c4ccccc42)c2ccccc23)CC1 ZINC000029481284 182566789 /nfs/dbraw/zinc/56/67/89/182566789.db2.gz PAQFNHBGMROSCM-UHFFFAOYSA-N 1 0 304.437 3.069 1 0 DGAFRO C[NH2+]C[C@@H](O)[C@H](c1cccc(F)c1)n1ccc2c1cccc2F ZINC000045245332 183490398 /nfs/dbraw/zinc/49/03/98/183490398.db2.gz BTTZJAYHAIJMSO-MSOLQXFVSA-N 1 0 316.351 3.089 1 0 DGAFRO CC(C)[N@@H+]1CCC[C@@](C)(C(=O)Nc2nc3ccccc3n2C)C1 ZINC000061906067 184194269 /nfs/dbraw/zinc/19/42/69/184194269.db2.gz SAFNLRNQMVYRPC-GOSISDBHSA-N 1 0 314.433 3.022 3 0 DGAFRO C[C@H]([NH3+])c1csc(Nc2cc(Oc3ccccc3)ncn2)n1 ZINC000061895640 184193106 /nfs/dbraw/zinc/19/31/06/184193106.db2.gz HCUYNWDHWUTMME-JTQLQIEISA-N 1 0 313.386 3.489 3 0 DGAFRO CC[NH+](CC)CCCNC(=O)c1nccc2c3ccccc3[nH]c21 ZINC000064393108 184296225 /nfs/dbraw/zinc/29/62/25/184296225.db2.gz WKGQTOFRPDGOGU-UHFFFAOYSA-N 1 0 324.428 3.178 1 0 DGAFRO Cn1c(=O)ccc2c1CCC[C@@H]2[NH2+]CCc1ccc(Cl)cc1 ZINC000013743270 545653357 /nfs/dbraw/zinc/65/33/57/545653357.db2.gz OCUIHMJWYIQERH-INIZCTEOSA-N 1 0 316.832 3.248 1 0 DGAFRO Fc1ccc2c(c1)nc(CC(F)(F)F)n2C1CC[NH2+]CC1 ZINC000095577308 185380689 /nfs/dbraw/zinc/38/06/89/185380689.db2.gz FBEIEVLGOHZRAO-UHFFFAOYSA-N 1 0 301.287 3.205 1 0 DGAFRO Cc1ccc2nc(C(F)(F)F)cc(N3CC[NH+](C)CC3)c2c1 ZINC000096938719 185392960 /nfs/dbraw/zinc/39/29/60/185392960.db2.gz BSZQQQLYPGVRIY-UHFFFAOYSA-N 1 0 309.335 3.314 1 0 DGAFRO COc1cc2c(cc1OC)[C@H](c1c[nH]c3ccccc31)[NH2+]CC2 ZINC000004039829 181066105 /nfs/dbraw/zinc/06/61/05/181066105.db2.gz RSZKVGQGVIBQPS-LJQANCHMSA-N 1 0 308.381 3.420 1 0 DGAFRO COc1ccc(N(C)C(=O)Oc2ccc3c(c2)[C@@H]([NH3+])CC3)cc1 ZINC000013492207 181856069 /nfs/dbraw/zinc/85/60/69/181856069.db2.gz KLKHEERGMBJKHN-KRWDZBQOSA-N 1 0 312.369 3.276 1 0 DGAFRO Cn1cc(-c2noc([C@@H]3C[C@H]4CC[C@@H]3[N@H+](C)C4)n2)c2ccccc21 ZINC000013860836 181907597 /nfs/dbraw/zinc/90/75/97/181907597.db2.gz UKSLIIXPJZIKSV-MRRJBJDNSA-N 1 0 322.412 3.426 1 0 DGAFRO C[C@]12CCC[C@H]3[C@H]([NH3+])Cc4c5cc(O)ccc5n(c4[C@H]31)C(=O)C2 ZINC000027900739 182496292 /nfs/dbraw/zinc/49/62/92/182496292.db2.gz QDPUDRAFQPQHSY-WZWKOBPFSA-N 1 0 310.397 3.164 1 0 DGAFRO CCOc1c(OC)cc(N[C@H](C)CCC[NH3+])c2ncccc21 ZINC000028219872 182511685 /nfs/dbraw/zinc/51/16/85/182511685.db2.gz AMGBNLQAZXHQKV-GFCCVEGCSA-N 1 0 303.406 3.181 1 0 DGAFRO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(-c3ccco3)cc1)[NH2+]2 ZINC000028566147 182527785 /nfs/dbraw/zinc/52/77/85/182527785.db2.gz ADPKSMMVDLGXJF-BVIKNXMNSA-N 1 0 311.381 3.344 1 0 DGAFRO CCc1cc(-c2cccc(N)n2)c(OC)cc1CCC[NH+](C)C ZINC000028370490 182521567 /nfs/dbraw/zinc/52/15/67/182521567.db2.gz OHBPWZQZEYSLSE-UHFFFAOYSA-N 1 0 313.445 3.396 1 0 DGAFRO C[NH+](C)CCN1C(=O)c2cccc3c4ccsc4cc(c32)C1=O ZINC000028772174 182539252 /nfs/dbraw/zinc/53/92/52/182539252.db2.gz REYSHZCZDXUTGJ-UHFFFAOYSA-N 1 0 324.405 3.212 1 0 DGAFRO O=C(CC[NH+]1CCCC1)Nc1nc(-c2ccccc2)cs1 ZINC000038689772 183006609 /nfs/dbraw/zinc/00/66/09/183006609.db2.gz SIYCFRXZXWCSIN-UHFFFAOYSA-N 1 0 301.415 3.235 1 0 DGAFRO O=C1Cc2ccccc2N1CCC[N@@H+]1CCc2ccccc2C1 ZINC000039130173 183014342 /nfs/dbraw/zinc/01/43/42/183014342.db2.gz FMSOQNHSEFQTDJ-UHFFFAOYSA-N 1 0 306.409 3.024 1 0 DGAFRO Cc1cc(C)nc(N(CC[NH+](C(C)C)C(C)C)C(=O)N(C)C)c1 ZINC000039318188 183016252 /nfs/dbraw/zinc/01/62/52/183016252.db2.gz GBZXIZORJXALPF-UHFFFAOYSA-N 1 0 320.481 3.305 1 0 DGAFRO FCCc1ccccc1O[C@@H](c1ccccc1)[C@@H]1C[NH2+]CCO1 ZINC000040881303 183146606 /nfs/dbraw/zinc/14/66/06/183146606.db2.gz MCNALKIPDZCJNZ-OALUTQOASA-N 1 0 315.388 3.307 1 0 DGAFRO [NH3+]Cc1c2c(nc3ccccc31)-c1cc3ccccc3c(=O)n1C2 ZINC000040981323 183154327 /nfs/dbraw/zinc/15/43/27/183154327.db2.gz SNWPVQTZEXFZHE-UHFFFAOYSA-N 1 0 313.360 3.037 1 0 DGAFRO [NH3+][C@@H]1CCc2[nH]c3ccc(OCCc4ccc(O)cc4)cc3c2C1 ZINC000049087981 183711562 /nfs/dbraw/zinc/71/15/62/183711562.db2.gz CJMLMPDJPIEEHV-CQSZACIVSA-N 1 0 322.408 3.311 1 0 DGAFRO C[N@@H+]1[C@H]2C[C@@H](OC(=O)OCC(Cl)(Cl)Cl)[C@@H]1CCC2 ZINC000058596166 184124612 /nfs/dbraw/zinc/12/46/12/184124612.db2.gz RZSWLEFBXTVYMU-HRDYMLBCSA-N 1 0 316.612 3.135 1 0 DGAFRO CCNC(=O)[C@@]1(C)CC[N@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000061902615 184193736 /nfs/dbraw/zinc/19/37/36/184193736.db2.gz FKGWBYPPLXVOSR-HNNXBMFYSA-N 1 0 314.351 3.054 3 0 DGAFRO CCCNC(=O)[C@@]1(C)CCC[N@H+](Cc2c(F)cccc2F)C1 ZINC000061906510 184194055 /nfs/dbraw/zinc/19/40/55/184194055.db2.gz DSAWENUJLJVSDD-KRWDZBQOSA-N 1 0 310.388 3.093 3 0 DGAFRO CC(C)[N@@H+]1CCC[C@](C)(C(=O)Nc2nc3ccccc3[nH]2)C1 ZINC000061905011 184194126 /nfs/dbraw/zinc/19/41/26/184194126.db2.gz USRMVQAWMHBZQP-KRWDZBQOSA-N 1 0 300.406 3.012 3 0 DGAFRO Cc1cccc(CCN2C(N(C)C)=[NH+]C[C@@H]2Cc2ccccc2)c1 ZINC000061959459 184198975 /nfs/dbraw/zinc/19/89/75/184198975.db2.gz DVGFGCAKBFVARI-FQEVSTJZSA-N 1 0 321.468 3.382 3 0 DGAFRO COC[C@@H]1CC[N@H+](Cc2c[nH]nc2-c2cc3ccccc3o2)C1 ZINC000012317887 431501187 /nfs/dbraw/zinc/50/11/87/431501187.db2.gz VBTJJTULMGBWQD-CYBMUJFWSA-N 1 0 311.385 3.291 3 0 DGAFRO Cc1nn(C)c2nc3ccccc3c(NCCCC[NH+](C)C)c12 ZINC000169329821 197742335 /nfs/dbraw/zinc/74/23/35/197742335.db2.gz WFGUWGWMINZAKC-UHFFFAOYSA-N 1 0 311.433 3.184 1 0 DGAFRO c1ccc([C@H]2Cc3ccccc3NC(N3CCOCC3)=[NH+]2)cc1 ZINC000027328927 190654679 /nfs/dbraw/zinc/65/46/79/190654679.db2.gz KAKNXOXVFSLGCV-GOSISDBHSA-N 1 0 307.397 3.084 1 0 DGAFRO CC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(C2)NC(=[NH2+])Nc2nc3ccccc3n21 ZINC000073198454 191291195 /nfs/dbraw/zinc/29/11/95/191291195.db2.gz OUIWGNQZSMWEGK-AFBMGJRZSA-N 1 0 309.417 3.085 1 0 DGAFRO c1ccc2c(c1)[nH]c1c2CCN2[C@@H]3CC[C@@H]([C@H]4[NH2+]CCC[C@@H]34)[C@@H]12 ZINC000005704877 181274709 /nfs/dbraw/zinc/27/47/09/181274709.db2.gz SBGPASZOVGSOFJ-MBWIEIAOSA-N 1 0 307.441 3.228 1 0 DGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccccc2C)C1C(=O)OC ZINC000019802603 182151526 /nfs/dbraw/zinc/15/15/26/182151526.db2.gz WDOQDXYCILWETQ-DXFLKOCDSA-N 1 0 315.369 3.416 1 0 DGAFRO Cc1cccc(Nc2nc3ccc(C4=[NH+]CCN4)cc3s2)n1 ZINC000040897905 183147163 /nfs/dbraw/zinc/14/71/63/183147163.db2.gz WAZXDCPHCWAOJS-UHFFFAOYSA-N 1 0 309.398 3.093 1 0 DGAFRO C[C@H](Oc1ccccc1)C(=O)N(C[C@H]1CCC[NH2+]1)c1ccccc1 ZINC000040950668 183150511 /nfs/dbraw/zinc/15/05/11/183150511.db2.gz YRWQJBJKMOMRRD-DLBZAZTESA-N 1 0 324.424 3.239 1 0 DGAFRO CN(CCc1ccccc1OC(F)(F)F)CC[NH+]1CCCC1 ZINC000040973148 183153369 /nfs/dbraw/zinc/15/33/69/183153369.db2.gz ZCFQGAKEQPCWDE-UHFFFAOYSA-N 1 0 316.367 3.155 1 0 DGAFRO O[C@@H]1OC2(CC[NH+](Cc3ccc(F)cc3)CC2)c2ccccc21 ZINC000040875397 183145262 /nfs/dbraw/zinc/14/52/62/183145262.db2.gz LSWHJHOGBWZDIQ-GOSISDBHSA-N 1 0 313.372 3.338 1 0 DGAFRO COc1cccc(C[C@H](C)[NH2+]CC(=O)Nc2ccccc2C)c1 ZINC000065373849 184330703 /nfs/dbraw/zinc/33/07/03/184330703.db2.gz NMDYEEOOTYDYGU-HNNXBMFYSA-N 1 0 312.413 3.163 1 0 DGAFRO C[NH+](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000066065852 184386183 /nfs/dbraw/zinc/38/61/83/184386183.db2.gz INRGCPQCVSERCE-NADOGSGZSA-N 1 0 315.457 3.149 1 0 DGAFRO C[C@H](CF)[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000006036509 560204667 /nfs/dbraw/zinc/20/46/67/560204667.db2.gz QHLGXPUIUKSADT-OLZOCXBDSA-N 1 0 316.376 3.008 1 0 in-vitro DGAFRO C[N@@H+]1CCc2ccccc2Cc2[nH]c3ccccc3c2C[C@H]1CO ZINC000082152495 192362463 /nfs/dbraw/zinc/36/24/63/192362463.db2.gz YGTOBHZRTULFTF-KRWDZBQOSA-N 1 0 320.436 3.150 1 0 DGAFRO CCc1nn(C)c2nc3ccccc3c(NCCC[NH+](C)C)c12 ZINC000169325977 197741867 /nfs/dbraw/zinc/74/18/67/197741867.db2.gz ACBVKWUDFGUWSC-UHFFFAOYSA-N 1 0 311.433 3.048 1 0 DGAFRO C[NH2+]CCCCOc1ccccc1[S@](=O)c1ccccc1 ZINC000029254714 190656049 /nfs/dbraw/zinc/65/60/49/190656049.db2.gz JFDBAQBKDNPUIJ-NRFANRHFSA-N 1 0 303.427 3.232 1 0 DGAFRO [NH3+]C[C@@H]1Cc2ccccc2CN1C(=O)c1cccc2ccccc21 ZINC000084653446 192452096 /nfs/dbraw/zinc/45/20/96/192452096.db2.gz SCJPNIXSAUEJQT-SFHVURJKSA-N 1 0 316.404 3.366 1 0 DGAFRO C[N@H+](CC(=O)N[C@H]1CCCc2ccccc21)C1CCCCC1 ZINC000003342547 181008881 /nfs/dbraw/zinc/00/88/81/181008881.db2.gz CLKIYRCBOURAQD-SFHVURJKSA-N 1 0 300.446 3.445 3 0 DGAFRO COc1cc2nc(Cl)nc(Nc3cc[nH+]cc3)c2cc1OC ZINC000003615985 181041534 /nfs/dbraw/zinc/04/15/34/181041534.db2.gz AXTFEELSTIQBAF-UHFFFAOYSA-N 1 0 316.748 3.439 1 0 DGAFRO CCC[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=O)c1ccccc1OC)C2 ZINC000004887189 181168029 /nfs/dbraw/zinc/16/80/29/181168029.db2.gz DJYXEICHUGNMFJ-MQVJKMGUSA-N 1 0 316.445 3.221 1 0 DGAFRO Nc1nc(N)c2c([nH+]1)CC[C@@H](Cc1ccc(Cl)c(Cl)c1)C2 ZINC000005973972 181302707 /nfs/dbraw/zinc/30/27/07/181302707.db2.gz AGHASEULGKEPPP-QMMMGPOBSA-N 1 0 323.227 3.295 1 0 DGAFRO COCC1CC[NH+](Cc2cc(=O)c3c(C)ccc(C)c3[nH]2)CC1 ZINC000091656133 193085830 /nfs/dbraw/zinc/08/58/30/193085830.db2.gz YEQMTGIFJMBFQW-UHFFFAOYSA-N 1 0 314.429 3.003 1 0 DGAFRO Cn1c(=O)ccc2c1CCC[C@H]2[NH2+]CCc1ccc(Cl)cc1 ZINC000013743269 181888311 /nfs/dbraw/zinc/88/83/11/181888311.db2.gz OCUIHMJWYIQERH-MRXNPFEDSA-N 1 0 316.832 3.248 1 0 DGAFRO [NH3+][C@H]1CN(c2ccccn2)C[C@@H]1c1ccc(Cl)cc1Cl ZINC000014958691 181979005 /nfs/dbraw/zinc/97/90/05/181979005.db2.gz ALTLLWMJXRLXSQ-OCCSQVGLSA-N 1 0 308.212 3.320 1 0 DGAFRO CCOc1ccccc1C[C@@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000036093208 182797944 /nfs/dbraw/zinc/79/79/44/182797944.db2.gz CVFBVSUFNWOPLD-IBGZPJMESA-N 1 0 310.441 3.274 1 0 in-vivo DGAFRO CC(C)[NH2+]C1CN([C@H]2c3ccccc3COc3ccccc32)C1 ZINC000039236475 183015539 /nfs/dbraw/zinc/01/55/39/183015539.db2.gz IFKLLPQYESFMSR-FQEVSTJZSA-N 1 0 308.425 3.351 1 0 DGAFRO CC(C)[NH2+]C1CN([C@@H]2c3ccccc3COc3ccccc32)C1 ZINC000039236474 183015736 /nfs/dbraw/zinc/01/57/36/183015736.db2.gz IFKLLPQYESFMSR-HXUWFJFHSA-N 1 0 308.425 3.351 1 0 DGAFRO CCC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000040917288 183147885 /nfs/dbraw/zinc/14/78/85/183147885.db2.gz DNSFFPXOVPKGCT-SFHVURJKSA-N 1 0 308.425 3.454 1 0 DGAFRO C[NH+](C)CCN1C(=O)CS[C@@H]1CC12CC3CC(CC(C3)C1)C2 ZINC000040880180 183146029 /nfs/dbraw/zinc/14/60/29/183146029.db2.gz JCVJQCKYYBZEBG-UFPBRMSXSA-N 1 0 322.518 3.056 1 0 DGAFRO Cc1cccc(C[N@H+](C)CCCn2c3ccccc3oc2=O)c1 ZINC000042922166 183318523 /nfs/dbraw/zinc/31/85/23/183318523.db2.gz XTZHJYGDRBPZMM-UHFFFAOYSA-N 1 0 310.397 3.425 1 0 DGAFRO O=C(Oc1ccc(Cl)c(Cl)c1)N1CC[NH+]2CCC1CC2 ZINC000042988633 183326137 /nfs/dbraw/zinc/32/61/37/183326137.db2.gz WBRGGQMRYYIKKQ-UHFFFAOYSA-N 1 0 315.200 3.272 1 0 DGAFRO COc1ccc(NC(=O)[C@]2(C)CCC[N@@H+](C(C)C)C2)cc1OC ZINC000061906011 184194299 /nfs/dbraw/zinc/19/42/99/184194299.db2.gz LNFLKCCLENJSOJ-GOSISDBHSA-N 1 0 320.433 3.153 3 0 DGAFRO CC(=O)Nc1ccc(Nc2ccnc(Nc3cc[nH+]cc3)n2)cc1 ZINC000064504157 184298618 /nfs/dbraw/zinc/29/86/18/184298618.db2.gz LKAWONKFZYAKAL-UHFFFAOYSA-N 1 0 320.356 3.317 1 0 DGAFRO O[C@@H]1Cc2ccsc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000095554956 185379575 /nfs/dbraw/zinc/37/95/75/185379575.db2.gz ANNXVJQHLLVXBM-INIZCTEOSA-N 1 0 315.438 3.131 1 0 DGAFRO Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)[NH3+])n1 ZINC000095558765 185379859 /nfs/dbraw/zinc/37/98/59/185379859.db2.gz NCMIECXUNJAKKP-UHFFFAOYSA-N 1 0 307.401 3.149 1 0 DGAFRO O=C(NCC1c2ccccc2Oc2ccccc21)[C@@H]1CCC[NH2+]C1 ZINC000095585597 185381733 /nfs/dbraw/zinc/38/17/33/185381733.db2.gz WUFJDXQJUMCLAA-CQSZACIVSA-N 1 0 322.408 3.040 1 0 DGAFRO O=C1CS[C@H](c2cccc(Cl)c2)N1CC[NH+]1CCCCC1 ZINC000096928635 185392188 /nfs/dbraw/zinc/39/21/88/185392188.db2.gz ISXPGRXNMJPMHK-MRXNPFEDSA-N 1 0 324.877 3.400 1 0 DGAFRO Cc1cc(C)c2ccc(=O)n(CC[NH+](C(C)C)C(C)C)c2n1 ZINC000169336343 197743573 /nfs/dbraw/zinc/74/35/73/197743573.db2.gz DMAVWHMFMKGVEG-UHFFFAOYSA-N 1 0 301.434 3.132 1 0 DGAFRO COc1cc(C[C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)ccc1O ZINC000026484180 190653374 /nfs/dbraw/zinc/65/33/74/190653374.db2.gz OEEYTUHADZPSPZ-INIZCTEOSA-N 1 0 308.381 3.312 1 0 DGAFRO Nc1ccc2ccc(CC[NH2+]CCc3ccc(F)cc3)cc2n1 ZINC000103256846 185441923 /nfs/dbraw/zinc/44/19/23/185441923.db2.gz DYXOKDDYGCCWSA-UHFFFAOYSA-N 1 0 309.388 3.331 1 0 DGAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(C[NH+]3CCCC3)c2c1 ZINC000073157521 191285855 /nfs/dbraw/zinc/28/58/55/191285855.db2.gz ZBGCKIHSROAHDB-UHFFFAOYSA-N 1 0 310.401 3.332 1 0 DGAFRO CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(C2)NC(=[NH2+])Nc2nc3ccccc3n21 ZINC000073198455 191290957 /nfs/dbraw/zinc/29/09/57/191290957.db2.gz OUIWGNQZSMWEGK-HWOJHCLVSA-N 1 0 309.417 3.085 1 0 DGAFRO CC(CO)(CO)[NH2+]Cc1ccc(-c2ccccc2)c2ccccc12 ZINC000005761710 181281588 /nfs/dbraw/zinc/28/15/88/181281588.db2.gz ORZMGIDZLLBPJI-UHFFFAOYSA-N 1 0 321.420 3.340 1 0 DGAFRO Cc1ccc(C(=O)[C@H]2C[N@H+](C)CC[C@@]2(O)c2ccc(C)cc2)cc1 ZINC000016955384 182065997 /nfs/dbraw/zinc/06/59/97/182065997.db2.gz SWFNNRQTSSTAGB-TZIWHRDSSA-N 1 0 323.436 3.326 1 0 DGAFRO c1cc2c(OCC[NH+]3CCCCC3)nc3ccsc3n2c1 ZINC000040395518 183061054 /nfs/dbraw/zinc/06/10/54/183061054.db2.gz LCOLQJZRPOEDOU-UHFFFAOYSA-N 1 0 301.415 3.414 1 0 DGAFRO COc1ccc(/C=C2\CC[C@@H](C[NH+]3CCCCC3)[C@@H]2O)cc1 ZINC000040423625 183065157 /nfs/dbraw/zinc/06/51/57/183065157.db2.gz MDNNOKOTKPGART-MZESZJJHSA-N 1 0 301.430 3.335 1 0 DGAFRO C[NH+]1CCC(COc2nc3ccsc3n3cccc23)CC1 ZINC000040892416 183145944 /nfs/dbraw/zinc/14/59/44/183145944.db2.gz SNZXSQJPXKRADT-UHFFFAOYSA-N 1 0 301.415 3.270 1 0 DGAFRO C[NH2+]C[C@@H](O)[C@H](c1ccccc1)N(C)c1cccc(Cl)c1 ZINC000040879745 183146120 /nfs/dbraw/zinc/14/61/20/183146120.db2.gz YDGFCJZXRYFURC-SJORKVTESA-N 1 0 304.821 3.098 1 0 DGAFRO [NH3+]C[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21 ZINC000049052227 183707164 /nfs/dbraw/zinc/70/71/64/183707164.db2.gz RJCGVXCLLBQVMP-ZDUSSCGKSA-N 1 0 319.401 3.037 1 0 DGAFRO On1cc(C2CC[NH2+]CC2)c(Cc2ccc3ccccc3c2)n1 ZINC000049073370 183710064 /nfs/dbraw/zinc/71/00/64/183710064.db2.gz VSVSOYLJDWHVLX-UHFFFAOYSA-N 1 0 307.397 3.331 1 0 DGAFRO COc1ccc(NC(=O)[C@]2(C)CCC[N@@H+](C(C)C)C2)cc1F ZINC000061903265 184193689 /nfs/dbraw/zinc/19/36/89/184193689.db2.gz OGZDILVJBOJSRO-QGZVFWFLSA-N 1 0 308.397 3.283 3 0 DGAFRO COc1ccccc1-c1ccc([C@@H]2C[C@H]3[C@H](CON3C)C[NH2+]2)cc1 ZINC000061924149 184195699 /nfs/dbraw/zinc/19/56/99/184195699.db2.gz RSUOKUBOTLIZSC-WDSOQIARSA-N 1 0 324.424 3.258 3 0 DGAFRO C[NH2+]C[C@H](C)CN1c2ccccc2S(=O)c2ccccc21 ZINC000238764185 340528370 /nfs/dbraw/zinc/52/83/70/340528370.db2.gz FIKNHGQUFVLBIM-ZDUSSCGKSA-N 1 0 300.427 3.160 1 0 DGAFRO O=C1CS[C@H](c2ccccc2Cl)N1CC[NH+]1CCCCC1 ZINC000096928633 185392165 /nfs/dbraw/zinc/39/21/65/185392165.db2.gz JSFFNSZXIABVHS-MRXNPFEDSA-N 1 0 324.877 3.400 1 0 DGAFRO O[C@@H]1CC[N@@H+]2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1 ZINC000169343275 197744480 /nfs/dbraw/zinc/74/44/80/197744480.db2.gz XUHRGKHBKNEUCQ-UXPWSPDFSA-N 1 0 305.421 3.429 1 0 DGAFRO C[NH+](C)CC(C)(C)CNCc1coc(-c2cccc(F)c2)n1 ZINC000072183317 191072794 /nfs/dbraw/zinc/07/27/94/191072794.db2.gz AXRWDSAHUGUSAC-UHFFFAOYSA-N 1 0 305.397 3.158 1 0 DGAFRO CC[NH+](CC)CC[C@@]1(C(=O)OC)SCCc2ccc(C)cc21 ZINC000001862819 180900130 /nfs/dbraw/zinc/90/01/30/180900130.db2.gz IJSAABNJNNEUKR-GOSISDBHSA-N 1 0 321.486 3.385 1 0 DGAFRO C[N@@H+]1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2C1 ZINC000005699794 181274059 /nfs/dbraw/zinc/27/40/59/181274059.db2.gz DKGLLPPJPAJWAE-DAXOMENPSA-N 1 0 306.837 3.190 1 0 DGAFRO CC(CO)(CO)[NH2+]Cc1ccc2cccc3c2c1-c1ccccc1-3 ZINC000005761720 181281485 /nfs/dbraw/zinc/28/14/85/181281485.db2.gz DQFNSGMPYGGURE-UHFFFAOYSA-N 1 0 319.404 3.320 1 0 DGAFRO c1ccc(CN2CC[NH+](C[C@H]3CCc4ccccc4O3)CC2)cc1 ZINC000019367746 182120052 /nfs/dbraw/zinc/12/00/52/182120052.db2.gz AJZBPCAHQHCXMX-HXUWFJFHSA-N 1 0 322.452 3.198 1 0 in-vivo DGAFRO c1ccc(CN2CC[NH+](C[C@@H]3COc4ccccc4C3)CC2)cc1 ZINC000022933152 182341678 /nfs/dbraw/zinc/34/16/78/182341678.db2.gz QDCUYFUPXSPBMW-LJQANCHMSA-N 1 0 322.452 3.056 1 0 DGAFRO c1ccc2c(c1)OCc1ncccc1[C@@H]2NCC[NH+]1CCCCC1 ZINC000027879083 182495047 /nfs/dbraw/zinc/49/50/47/182495047.db2.gz XCNNWBOUHIMGIW-FQEVSTJZSA-N 1 0 323.440 3.139 1 0 DGAFRO CC[C@@H](CCC[NH3+])Nc1cc(OC)c(OC)c2c(C)ccnc12 ZINC000028089475 182507824 /nfs/dbraw/zinc/50/78/24/182507824.db2.gz QZHWGHIFDZVRTI-ZDUSSCGKSA-N 1 0 317.433 3.490 1 0 DGAFRO C[NH+](C)[C@H]1CCC[C@H]1N(C=O)c1ccc(Cl)c(Cl)c1 ZINC000028239382 182516058 /nfs/dbraw/zinc/51/60/58/182516058.db2.gz RPNMZPDGZYDEEI-UONOGXRCSA-N 1 0 301.217 3.439 1 0 DGAFRO OC1([C@@H](CN2CC[NH2+]CC2)c2ccc(Cl)cc2)CCCCC1 ZINC000040393591 183060565 /nfs/dbraw/zinc/06/05/65/183060565.db2.gz KHWNQEDSMGUKSX-KRWDZBQOSA-N 1 0 322.880 3.024 1 0 in-vitro DGAFRO CN(C)C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000040414468 183063774 /nfs/dbraw/zinc/06/37/74/183063774.db2.gz CPFZMZOYHKWMOT-SFHVURJKSA-N 1 0 323.440 3.199 1 0 DGAFRO c1ccc2c(c1)cncc2-c1cccc(NC2CC[NH2+]CC2)n1 ZINC000040936875 183148915 /nfs/dbraw/zinc/14/89/15/183148915.db2.gz HESOFZNOYUEAKZ-UHFFFAOYSA-N 1 0 304.397 3.461 1 0 DGAFRO COc1cccc(-c2ccccc2C(=O)NCC2CC[NH2+]CC2)c1 ZINC000049034733 183703911 /nfs/dbraw/zinc/70/39/11/183703911.db2.gz WKFTZQIRJUAPQG-UHFFFAOYSA-N 1 0 324.424 3.092 1 0 DGAFRO CCNC(=O)[C@@]1(C)CCC[N@H+](Cc2cc3ccccc3o2)C1 ZINC000061906667 184194506 /nfs/dbraw/zinc/19/45/06/184194506.db2.gz FAIXKZSVRASOIC-SFHVURJKSA-N 1 0 300.402 3.171 3 0 DGAFRO Cc1cnc(C)c(Nc2nc([C@H]([NH3+])c3ccccc3)cs2)n1 ZINC000061908273 184194634 /nfs/dbraw/zinc/19/46/34/184194634.db2.gz FCMPHDBXDZZPRD-CQSZACIVSA-N 1 0 311.414 3.342 3 0 DGAFRO CN1OC[C@@H]2C[NH2+][C@H](c3ccc(-c4cccc(F)c4)cc3)C[C@@H]21 ZINC000061924026 184195820 /nfs/dbraw/zinc/19/58/20/184195820.db2.gz LXDALSFDOIMLHC-WDSOQIARSA-N 1 0 312.388 3.389 3 0 DGAFRO C[C@H](c1ccccn1)N(CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066077039 184386871 /nfs/dbraw/zinc/38/68/71/184386871.db2.gz OSZUXHNLRBBQOK-OAHLLOKOSA-N 1 0 323.444 3.260 1 0 DGAFRO C[N@@H+]1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3 ZINC000066098525 184389286 /nfs/dbraw/zinc/38/92/86/184389286.db2.gz FOMVFMMGQCMSQQ-MRXNPFEDSA-N 1 0 313.372 3.493 1 0 DGAFRO CC1(C)O[C@@]2(C3CCCCC3)C[C@@H]3CC[C@H](CO)[C@]([NH3+])(C2)[C@@H]31 ZINC000085543305 560071031 /nfs/dbraw/zinc/07/10/31/560071031.db2.gz KKEOJKMNFIPWMW-GFOYENJGSA-N 1 0 307.478 3.240 1 0 biogenic,in-vitro DGAFRO C[C@@H](CF)[NH2+]C[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000006020689 560204400 /nfs/dbraw/zinc/20/44/00/560204400.db2.gz QHLGXPUIUKSADT-STQMWFEESA-N 1 0 316.376 3.008 1 0 in-vitro DGAFRO COc1ccccc1Sc1ccccc1N1CC[NH2+]CC1 ZINC000095562960 185380090 /nfs/dbraw/zinc/38/00/90/185380090.db2.gz FGDWUDRNOXESRS-UHFFFAOYSA-N 1 0 300.427 3.256 1 0 DGAFRO CCOC(=O)CCn1c2ccccc2c2c1CC[C@H]([NH+](C)C)C2 ZINC000149504581 186050458 /nfs/dbraw/zinc/05/04/58/186050458.db2.gz AAWXORFCXANYDS-AWEZNQCLSA-N 1 0 314.429 3.013 1 0 DGAFRO CC1(C)CCC[N@H+](CCNc2nc3c(s2)C(=O)CCC3)C1 ZINC000073198286 191291379 /nfs/dbraw/zinc/29/13/79/191291379.db2.gz BOAGVJAZBLWPPB-UHFFFAOYSA-N 1 0 307.463 3.196 1 0 DGAFRO [NH3+]CCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1 ZINC000003948604 181058800 /nfs/dbraw/zinc/05/88/00/181058800.db2.gz YSSVPAMNOKPAQE-NSHDSACASA-N 1 0 309.385 3.055 1 0 DGAFRO CN(C(=O)Cc1cccs1)[C@@H]1CCCC[C@H]1[NH+]1CCCC1 ZINC000006010263 181305372 /nfs/dbraw/zinc/30/53/72/181305372.db2.gz CKUZGWDFPOYMNZ-HZPDHXFCSA-N 1 0 306.475 3.156 1 0 DGAFRO CCCC(=O)Nc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2n1 ZINC000013523720 181858167 /nfs/dbraw/zinc/85/81/67/181858167.db2.gz JJDBTUIYFOHXHH-UHFFFAOYSA-N 1 0 300.406 3.111 1 0 DGAFRO CCCC[N@@H+]1CCc2nc(Nc3cccc(OC)c3)ncc2C1 ZINC000021639399 182282065 /nfs/dbraw/zinc/28/20/65/182282065.db2.gz LQJBEFNVAVKKLI-UHFFFAOYSA-N 1 0 312.417 3.387 1 0 DGAFRO Clc1ncc(OC[C@H]2CCC[NH2+]2)cc1/C=C/c1ccccn1 ZINC000026729240 182451577 /nfs/dbraw/zinc/45/15/77/182451577.db2.gz XQTDYCVWQPMOPH-LQYUOIDQSA-N 1 0 315.804 3.431 1 0 DGAFRO Cc1noc(C)c1[C@@H](c1ccc(C(C)C)cc1)N1CC[NH2+]CC1 ZINC000028248049 182516216 /nfs/dbraw/zinc/51/62/16/182516216.db2.gz NPJIDGCADABJQC-LJQANCHMSA-N 1 0 313.445 3.409 1 0 DGAFRO Cc1noc(C)c1[C@H](c1ccc(C(C)C)cc1)N1CC[NH2+]CC1 ZINC000028248055 182516657 /nfs/dbraw/zinc/51/66/57/182516657.db2.gz NPJIDGCADABJQC-IBGZPJMESA-N 1 0 313.445 3.409 1 0 DGAFRO C=Cc1ccnc2c(N[C@H](C)CCC[NH3+])cc(OC)c(OC)c12 ZINC000029475255 182566894 /nfs/dbraw/zinc/56/68/94/182566894.db2.gz ZJBLDBSCJADEOS-GFCCVEGCSA-N 1 0 315.417 3.434 1 0 DGAFRO CN1C(=O)[C@@H](C[NH+]2CCCCC2)C[C@H]1c1ccc(Cl)cc1 ZINC000040379320 183057940 /nfs/dbraw/zinc/05/79/40/183057940.db2.gz RMFWZNZXGCGUAC-ZBFHGGJFSA-N 1 0 306.837 3.345 1 0 DGAFRO C[N@@H+]1CCC=C([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)C1 ZINC000045320744 183497339 /nfs/dbraw/zinc/49/73/39/183497339.db2.gz FXSOWZHIOWTTCM-HNNXBMFYSA-N 1 0 308.834 3.008 1 0 DGAFRO Cc1ccc(C(=O)[C@@H]2C[N@H+](C)CC[C@@]2(O)c2ccc(C)cc2)cc1 ZINC000105238524 194087713 /nfs/dbraw/zinc/08/77/13/194087713.db2.gz SWFNNRQTSSTAGB-PZJWPPBQSA-N 1 0 323.436 3.326 1 0 DGAFRO CC[C@@H](CC(=O)NC(C)C)n1c(N)[nH+]c2cc(Cl)ccc21 ZINC000058575582 184123054 /nfs/dbraw/zinc/12/30/54/184123054.db2.gz RXUAKNXAMROXDH-NSHDSACASA-N 1 0 308.813 3.138 1 0 DGAFRO C[NH+](C)CCNc1nc2ccsc2c(-c2ccccc2F)n1 ZINC000061904522 184194147 /nfs/dbraw/zinc/19/41/47/184194147.db2.gz NNXZOHKMGISHDC-UHFFFAOYSA-N 1 0 316.405 3.471 3 0 DGAFRO [NH3+]Cc1csc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1 ZINC000061908960 184194648 /nfs/dbraw/zinc/19/46/48/184194648.db2.gz DNAXUKGNCRQVEP-UHFFFAOYSA-N 1 0 316.308 3.265 3 0 DGAFRO COC[C@H]1CC[N@H+](Cc2c[nH]nc2-c2cc3ccccc3o2)C1 ZINC000012317888 431501981 /nfs/dbraw/zinc/50/19/81/431501981.db2.gz VBTJJTULMGBWQD-ZDUSSCGKSA-N 1 0 311.385 3.291 3 0 DGAFRO COc1c2c3c(c(OC)c1OC)-c1ccccc1C[C@H]3[NH2+]CC2 ZINC000014775242 560226263 /nfs/dbraw/zinc/22/62/63/560226263.db2.gz DFSIAHJRDUTPMX-CQSZACIVSA-N 1 0 311.381 3.122 1 0 biogenic,in-vitro DGAFRO CN(CC[NH+](C)C)C(=O)[C@@H](Cc1ccccc1)c1ccccc1 ZINC000095554323 185379776 /nfs/dbraw/zinc/37/97/76/185379776.db2.gz FWYJZMBOVMTFTL-IBGZPJMESA-N 1 0 310.441 3.033 1 0 DGAFRO Cc1c(C(=O)NC(C)C)oc2cccc(OC3CC[NH2+]CC3)c12 ZINC000095555650 185379823 /nfs/dbraw/zinc/37/98/23/185379823.db2.gz PCJPPXZTTHMETH-UHFFFAOYSA-N 1 0 316.401 3.010 1 0 DGAFRO COC[C@@H]1CC[N@H+](Cc2cn(C)nc2-c2cccc(Cl)c2)C1 ZINC000012577516 181778535 /nfs/dbraw/zinc/77/85/35/181778535.db2.gz JBMQNNFYQZYVCA-CYBMUJFWSA-N 1 0 319.836 3.209 3 0 DGAFRO c1ccc(CN2CC[NH+](C[C@H]3COc4ccccc4C3)CC2)cc1 ZINC000022933155 182342663 /nfs/dbraw/zinc/34/26/63/182342663.db2.gz QDCUYFUPXSPBMW-IBGZPJMESA-N 1 0 322.452 3.056 1 0 DGAFRO O[C@@H]1CCC[C@H]2c3ccc[n+](CCc4ccccc4)c3CC[C@H]12 ZINC000026285244 182436217 /nfs/dbraw/zinc/43/62/17/182436217.db2.gz BPKKHYFGTSUNIU-HFSMHLIXSA-N 1 0 308.445 3.408 1 0 DGAFRO CC(=O)N(C)C1C[NH+](C2c3ccccc3CCc3ccccc32)C1 ZINC000033828616 182723371 /nfs/dbraw/zinc/72/33/71/182723371.db2.gz NSJHAKVDHUEIJB-UHFFFAOYSA-N 1 0 320.436 3.037 1 0 DGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc(C)o2)C1C(=O)OC ZINC000101717813 193837683 /nfs/dbraw/zinc/83/76/83/193837683.db2.gz LCRSCUMEYIXDBR-YEQVNJDRSA-N 1 0 305.330 3.009 1 0 DGAFRO CC[NH2+]C[C@H](O)[C@H](c1ccccc1)n1ccc2cc(F)ccc21 ZINC000038265993 182996258 /nfs/dbraw/zinc/99/62/58/182996258.db2.gz YQOJGBMYXRTDBS-OALUTQOASA-N 1 0 312.388 3.340 1 0 DGAFRO C[C@H]([NH3+])Cc1c2occc2c(Br)c2c1CCCO2 ZINC000040409465 183062163 /nfs/dbraw/zinc/06/21/63/183062163.db2.gz OEZJAFWOXYNISY-QMMMGPOBSA-N 1 0 310.191 3.410 1 0 DGAFRO Cc1ccc(Nc2nc3ccc(C4=[NH+]CCN4)cc3s2)nc1 ZINC000040897438 183146907 /nfs/dbraw/zinc/14/69/07/183146907.db2.gz IUQGIIPYPVMMLV-UHFFFAOYSA-N 1 0 309.398 3.093 1 0 DGAFRO Cc1ccc(C[N@H+](C)CCCn2c3ccccc3oc2=O)cc1 ZINC000042989000 183326071 /nfs/dbraw/zinc/32/60/71/183326071.db2.gz UUHNVWGVSAUPBT-UHFFFAOYSA-N 1 0 310.397 3.425 1 0 DGAFRO CC(C)(C)CC[C@]1(C(=O)c2cnc(N)c(Cl)c2)CC[NH2+]C1 ZINC000058591681 184123981 /nfs/dbraw/zinc/12/39/81/184123981.db2.gz DJFCVWKVRXLZFF-INIZCTEOSA-N 1 0 309.841 3.306 1 0 DGAFRO C[C@@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)C3CC3)cc2)C1 ZINC000059261991 184135793 /nfs/dbraw/zinc/13/57/93/184135793.db2.gz YJTLIUOYMGJKGP-RDTXWAMCSA-N 1 0 313.445 3.098 1 0 DGAFRO CCNC(=O)[C@@]1(C)CC[N@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000061896363 184193065 /nfs/dbraw/zinc/19/30/65/184193065.db2.gz DFUNCJGIBYYGLB-HNNXBMFYSA-N 1 0 314.351 3.054 3 0 DGAFRO C[N@@H+]1CCCN(C(=O)[C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000095553572 185378965 /nfs/dbraw/zinc/37/89/65/185378965.db2.gz YLVHRGJOOKKDCF-HXUWFJFHSA-N 1 0 322.452 3.177 1 0 DGAFRO O=C1Nc2ccccc2[C@@]12C[NH2+][C@@H](CCCc1ccccc1)C2 ZINC000095578592 185380702 /nfs/dbraw/zinc/38/07/02/185380702.db2.gz BVXDUFOGSYZRDG-OXJNMPFZSA-N 1 0 306.409 3.261 1 0 DGAFRO C[C@@H]1[C@@H](C)c2ccccc2N1C(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2C ZINC000003798894 181046116 /nfs/dbraw/zinc/04/61/16/181046116.db2.gz BYGUQXHMIHBIGU-YZDRTPDPSA-N 1 0 313.445 3.333 1 0 DGAFRO Nc1nc(N)c2c([nH+]1)CC[C@H](CNc1cccc3ccccc31)C2 ZINC000003814882 181046753 /nfs/dbraw/zinc/04/67/53/181046753.db2.gz BALDIYHNZLXZIW-LBPRGKRZSA-N 1 0 319.412 3.011 1 0 DGAFRO CCOC(=O)c1cc2ccccc2n1Cc1cccc(C(N)=[NH2+])c1 ZINC000003833788 181047719 /nfs/dbraw/zinc/04/77/19/181047719.db2.gz HUTRCTKIOGPGAG-UHFFFAOYSA-N 1 0 321.380 3.150 1 0 DGAFRO C=Cc1cnc2nc(N3CCC([NH+]4CCCCC4)CC3)oc2c1 ZINC000073296380 191300938 /nfs/dbraw/zinc/30/09/38/191300938.db2.gz FOLMOEKFBMVMTN-UHFFFAOYSA-N 1 0 312.417 3.321 1 0 DGAFRO CC(CO)(CO)[NH2+]Cc1ccc2c(c1)-c1cccc3cccc-2c13 ZINC000005761711 181281688 /nfs/dbraw/zinc/28/16/88/181281688.db2.gz BNZUDBQCSFCEQB-UHFFFAOYSA-N 1 0 319.404 3.320 1 0 DGAFRO Clc1ncc(OC[C@@H]2CCC[NH2+]2)cc1/C=C/c1ccncc1 ZINC000013474389 181854245 /nfs/dbraw/zinc/85/42/45/181854245.db2.gz FRJSZKKMSWCQFS-BWPKMQGJSA-N 1 0 315.804 3.431 1 0 DGAFRO CC(C)Cc1ccc([C@@H](C)C(=O)NCCCC[NH+](C)C)cc1 ZINC000013646133 181873331 /nfs/dbraw/zinc/87/33/31/181873331.db2.gz DJVVYBQRUCJIHJ-MRXNPFEDSA-N 1 0 304.478 3.447 1 0 DGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccccc2F)C1C(=O)OC ZINC000019594034 182133054 /nfs/dbraw/zinc/13/30/54/182133054.db2.gz YRPUMRDJILVQCC-WSTOHFRZSA-N 1 0 319.332 3.247 1 0 DGAFRO CCC[NH+](CCC)[C@@H]1CCc2ccc(NS(C)(=O)=O)cc2C1 ZINC000026247897 182434781 /nfs/dbraw/zinc/43/47/81/182434781.db2.gz DXKMPPBAHDTALZ-QGZVFWFLSA-N 1 0 324.490 3.037 1 0 DGAFRO COc1cc(N[C@@H](C)CCC[NH3+])c2nccc(C)c2c1OC ZINC000028218892 182511755 /nfs/dbraw/zinc/51/17/55/182511755.db2.gz WWJWTKNTQQNEOX-LBPRGKRZSA-N 1 0 303.406 3.100 1 0 DGAFRO CC(C)Oc1cc(NC2(CCC[NH3+])CC2)c2ncccc2n1 ZINC000028826047 182540931 /nfs/dbraw/zinc/54/09/31/182540931.db2.gz AWBCKTDLOMMEFS-UHFFFAOYSA-N 1 0 300.406 3.100 1 0 DGAFRO Oc1ccc([C@H](O)C[NH+]2CCC(Cc3ccccc3)CC2)cc1 ZINC000029045497 182549644 /nfs/dbraw/zinc/54/96/44/182549644.db2.gz LEXCUYJOSMWKSD-HXUWFJFHSA-N 1 0 311.425 3.380 1 0 DGAFRO Nc1ccc(-c2ccc(C[NH3+])cc2)cc1NC(=O)c1cccnc1 ZINC000029127092 182552605 /nfs/dbraw/zinc/55/26/05/182552605.db2.gz PMKGPBBSZCKGQW-UHFFFAOYSA-N 1 0 318.380 3.042 1 0 DGAFRO COc1ccc(Nc2[nH+]c(N)nc3[nH]c4ccccc4c32)cc1 ZINC000059183969 184135469 /nfs/dbraw/zinc/13/54/69/184135469.db2.gz LTAJTPACFCBISO-UHFFFAOYSA-N 1 0 305.341 3.446 1 0 DGAFRO C[C@@H]1C[N@H+](Cc2ccccc2)CC[C@@H]1N1c2ccccc2CC1=O ZINC000064448731 184297499 /nfs/dbraw/zinc/29/74/99/184297499.db2.gz LQMJWHNITHLMNQ-APWZRJJASA-N 1 0 320.436 3.486 1 0 DGAFRO c1[nH]nc2ccc(N[C@H]3CCC[N@@H+](Cc4ccccn4)C3)cc12 ZINC000028640080 581092421 /nfs/dbraw/zinc/09/24/21/581092421.db2.gz MVGBYCXIQQSBRZ-KRWDZBQOSA-N 1 0 307.401 3.034 1 0 DGAFRO O=C(NCC1c2ccccc2Oc2ccccc21)[C@H]1CCC[NH2+]C1 ZINC000095585598 185381803 /nfs/dbraw/zinc/38/18/03/185381803.db2.gz WUFJDXQJUMCLAA-AWEZNQCLSA-N 1 0 322.408 3.040 1 0 in-vitro DGAFRO C/C=C1/C[N@H+]2CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000090628718 185307369 /nfs/dbraw/zinc/30/73/69/185307369.db2.gz DTEXULLZKFAGHZ-ALOJBFQVSA-N 1 0 324.424 3.317 1 0 DGAFRO C[NH+](C)CCCOc1ccc2c(c1)[nH]c(=O)n2-c1ccccc1 ZINC000169326293 197741221 /nfs/dbraw/zinc/74/12/21/197741221.db2.gz HAPMXDNQVNREAF-UHFFFAOYSA-N 1 0 311.385 3.062 1 0 DGAFRO C[NH+]1CCN(C2=Nc3ccccc3N=C(c3ccccc3)C2)CC1 ZINC000139031354 186019377 /nfs/dbraw/zinc/01/93/77/186019377.db2.gz LHWMGKWNKPQFKM-UHFFFAOYSA-N 1 0 318.424 3.489 1 0 DGAFRO CCOc1ccccc1-c1nc(C[NH2+][C@H](CC)COC)co1 ZINC000072182908 191072208 /nfs/dbraw/zinc/07/22/08/191072208.db2.gz YSIPHIAWSUUBHV-CYBMUJFWSA-N 1 0 304.390 3.255 1 0 DGAFRO CN(Cc1coc(-c2cccc(F)c2)n1)C1CC[NH+](C)CC1 ZINC000072182959 191072660 /nfs/dbraw/zinc/07/26/60/191072660.db2.gz UNLMEYADBRVHMQ-UHFFFAOYSA-N 1 0 303.381 3.007 1 0 DGAFRO CN(C)c1ccc(-c2cc3ncccc3c(NCCC[NH3+])n2)cc1 ZINC000003816697 181046707 /nfs/dbraw/zinc/04/67/07/181046707.db2.gz RIWJHDIYQSQOAT-UHFFFAOYSA-N 1 0 321.428 3.124 1 0 in-vitro DGAFRO COC(=O)N1CCC2(CCC[N@H+](Cc3ccccc3)C2)CC1 ZINC000004237971 181086838 /nfs/dbraw/zinc/08/68/38/181086838.db2.gz DIPVPNBUIGTJNN-UHFFFAOYSA-N 1 0 302.418 3.131 1 0 DGAFRO O=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1 ZINC000005297986 181227588 /nfs/dbraw/zinc/22/75/88/181227588.db2.gz YESNXCWEVZVRKZ-UHFFFAOYSA-N 1 0 324.468 3.130 1 0 DGAFRO C[NH+](C)Cc1cccc(-c2[nH]c3cccc4c3c2CCNC4=O)c1 ZINC000013491954 181856078 /nfs/dbraw/zinc/85/60/78/181856078.db2.gz FCYQYEPRWPMDBZ-UHFFFAOYSA-N 1 0 319.408 3.182 1 0 DGAFRO Cc1cc(C)cc(COC[C@@H](c2ccccc2)N2CC[NH2+]CC2)c1 ZINC000022926781 182341452 /nfs/dbraw/zinc/34/14/52/182341452.db2.gz KMWRUIFFHQONSY-NRFANRHFSA-N 1 0 324.468 3.467 1 0 DGAFRO c1[nH]c2ccc(-n3cnc4cccnc43)cc2c1C[C@H]1CCC[NH2+]1 ZINC000026480689 182443005 /nfs/dbraw/zinc/44/30/05/182443005.db2.gz XVRONCOEBFKZEW-CQSZACIVSA-N 1 0 317.396 3.196 1 0 DGAFRO Cc1cc(C(=O)OC(C)(C)C)cc(C)c1O[C@@H](C)C1=[NH+]CCN1 ZINC000027706210 182488754 /nfs/dbraw/zinc/48/87/54/182488754.db2.gz TWWCBJBUQSDFBX-ZDUSSCGKSA-N 1 0 318.417 3.028 1 0 DGAFRO CCN(CC)C(=O)[C@]1(c2ccc(Cl)c(Cl)c2)C[C@@H]1C[NH3+] ZINC000028819389 182540500 /nfs/dbraw/zinc/54/05/00/182540500.db2.gz UMYHOTXSLCZMJX-ABAIWWIYSA-N 1 0 315.244 3.078 1 0 DGAFRO CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@@H]1CC[NH2+]C1 ZINC000034875100 182741172 /nfs/dbraw/zinc/74/11/72/182741172.db2.gz PIKCALBGLDBAKK-LLVKDONJSA-N 1 0 315.244 3.454 1 0 DGAFRO C[NH2+]CC[C@@H](c1ccccc1)n1c2ccccc2n(C2CC2)c1=O ZINC000034986363 182746235 /nfs/dbraw/zinc/74/62/35/182746235.db2.gz LXKDYSGDYBBTJV-KRWDZBQOSA-N 1 0 321.424 3.337 1 0 DGAFRO COC(=O)[C@H](c1ccc(C(F)(F)F)cc1)[C@H]1CCCC[NH2+]1 ZINC000036469952 182826277 /nfs/dbraw/zinc/82/62/77/182826277.db2.gz YEJBZPQPWICRTD-CHWSQXEVSA-N 1 0 301.308 3.104 1 0 DGAFRO C[NH2+]C[C@@H](O)[C@H](c1ccccc1Cl)n1ccc2ccccc21 ZINC000038248101 182996220 /nfs/dbraw/zinc/99/62/20/182996220.db2.gz DGZJTKQIMNNTQO-MSOLQXFVSA-N 1 0 314.816 3.464 1 0 DGAFRO C[NH2+]C[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC ZINC000040391281 183060075 /nfs/dbraw/zinc/06/00/75/183060075.db2.gz BZEJZLOEKMOQPW-ZWKOTPCHSA-N 1 0 315.438 3.035 1 0 DGAFRO CN(C)Cc1cc(F)ccc1Oc1ccc(S(C)(=O)=O)cc1 ZINC000040421146 183064778 /nfs/dbraw/zinc/06/47/78/183064778.db2.gz RYIXYUUYHMXXJB-UHFFFAOYSA-N 1 0 323.389 3.083 1 0 DGAFRO [NH3+][C@@H](COc1cc(F)cc(F)c1)Cc1cc2ccccc2[nH]1 ZINC000040972994 183154002 /nfs/dbraw/zinc/15/40/02/183154002.db2.gz ZMMYLJZWOPBDMF-CQSZACIVSA-N 1 0 302.324 3.395 1 0 DGAFRO CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@H]1CC[NH2+]C1 ZINC000043011199 183327863 /nfs/dbraw/zinc/32/78/63/183327863.db2.gz LLXDSNCKQBRHMZ-INIZCTEOSA-N 1 0 300.446 3.414 1 0 DGAFRO COc1cccc(F)c1Oc1ncccc1C1CC[NH2+]CC1 ZINC000043206561 183344215 /nfs/dbraw/zinc/34/42/15/183344215.db2.gz ATVZOYVGUWYSKX-UHFFFAOYSA-N 1 0 302.349 3.489 1 0 DGAFRO C[N@@H+]1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1 ZINC000043065628 183333745 /nfs/dbraw/zinc/33/37/45/183333745.db2.gz XEVHKKSDQCKXQE-LBPRGKRZSA-N 1 0 321.783 3.409 1 0 DGAFRO C[N@@H+]1CC[C@H](OC(=O)C(C)(c2ccccc2)c2ccccc2)C1 ZINC000043072042 183334347 /nfs/dbraw/zinc/33/43/47/183334347.db2.gz PSENLAALRJIGEA-SFHVURJKSA-N 1 0 309.409 3.240 1 0 DGAFRO COc1ccccc1C[C@H](c1ccccc1F)N1CC[NH2+]CC1 ZINC000049113742 183714012 /nfs/dbraw/zinc/71/40/12/183714012.db2.gz CLUGYQSXBJPTPD-GOSISDBHSA-N 1 0 314.404 3.023 1 0 in-vitro DGAFRO O=C1CC[C@@H]2[C@H]3Cc4cccc(O)c4[C@@]2(CC[N@@H+]3CC2CC2)C1 ZINC000058622252 184125656 /nfs/dbraw/zinc/12/56/56/184125656.db2.gz ORMBBVGVPWUEMQ-HLIPFELVSA-N 1 0 311.425 3.040 1 0 DGAFRO [NH3+][C@@H](Cc1ccc(F)cc1)c1csc(Nc2cnccn2)n1 ZINC000061905436 184194033 /nfs/dbraw/zinc/19/40/33/184194033.db2.gz FELJLNOHEWOSHB-LBPRGKRZSA-N 1 0 315.377 3.058 3 0 DGAFRO c1c2ccccc2sc1C[NH2+][C@@H]1CCCN(c2ncccn2)C1 ZINC000059436852 134798035 /nfs/dbraw/zinc/79/80/35/134798035.db2.gz ZWDAKTNLOQZNAH-OAHLLOKOSA-N 1 0 324.453 3.450 1 0 DGAFRO C[N@@H+]1CCCN(C(=O)[C@@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000095553571 185379521 /nfs/dbraw/zinc/37/95/21/185379521.db2.gz YLVHRGJOOKKDCF-FQEVSTJZSA-N 1 0 322.452 3.177 1 0 DGAFRO CCOc1cccc(Oc2cc(C)[nH+]c(N3CCOCC3)c2)c1 ZINC000095578136 185380870 /nfs/dbraw/zinc/38/08/70/185380870.db2.gz SHUXBNFLNVNMPB-UHFFFAOYSA-N 1 0 314.385 3.418 1 0 DGAFRO CCC(=O)c1ccccc1OC[C@H](O)C[NH+](C(C)C)C(C)C ZINC000096941802 185393146 /nfs/dbraw/zinc/39/31/46/185393146.db2.gz TVVIIPHYFHOGKH-OAHLLOKOSA-N 1 0 307.434 3.138 1 0 DGAFRO CCc1nn(-c2ccccc2)c2cc(N3CC[NH2+][C@@H](C)C3)ccc12 ZINC000072177200 191070699 /nfs/dbraw/zinc/07/06/99/191070699.db2.gz NGWBKDMZOXFJRE-HNNXBMFYSA-N 1 0 320.440 3.386 1 0 DGAFRO CC(C)c1ccc([C@H]2SCC(=O)N2CCC[NH+](C)C)cc1 ZINC000000196394 180722300 /nfs/dbraw/zinc/72/23/00/180722300.db2.gz WNTZTZOMQWTIPQ-QGZVFWFLSA-N 1 0 306.475 3.336 1 0 DGAFRO Cc1ccc2c(c1)c(-c1noc([C@@H]3C[NH+]4CCC3CC4)n1)cn2C ZINC000003780327 181045398 /nfs/dbraw/zinc/04/53/98/181045398.db2.gz JMTFDRWDVZMGQA-OAHLLOKOSA-N 1 0 322.412 3.346 1 0 DGAFRO C[NH+](C)CCOc1ccc(-c2cccc(N)n2)c2c1CCCC2 ZINC000003948703 181058664 /nfs/dbraw/zinc/05/86/64/181058664.db2.gz CNRQNFFMXHNVBU-UHFFFAOYSA-N 1 0 311.429 3.150 1 0 DGAFRO Fc1ccc(-c2n[nH]cc2C[NH2+][C@@H]2COc3ccccc3C2)cc1 ZINC000020149416 182191970 /nfs/dbraw/zinc/19/19/70/182191970.db2.gz ADKKOVCHYFQAJW-KRWDZBQOSA-N 1 0 323.371 3.309 1 0 DGAFRO CC1=[NH+]CCNC2=C1[C@H](c1cccs1)N(c1ccccc1)C2=O ZINC000020440359 182217808 /nfs/dbraw/zinc/21/78/08/182217808.db2.gz QJFAVULYRVUIFU-KRWDZBQOSA-N 1 0 323.421 3.154 1 0 DGAFRO c1ccc(CN2CC[NH+](C[C@@H]3CCc4ccccc4O3)CC2)cc1 ZINC000022445891 182321538 /nfs/dbraw/zinc/32/15/38/182321538.db2.gz AJZBPCAHQHCXMX-FQEVSTJZSA-N 1 0 322.452 3.198 1 0 in-vivo DGAFRO COc1cc(NCCC[C@H](C)[NH3+])c2nccc(C)c2c1OC ZINC000028089498 182507569 /nfs/dbraw/zinc/50/75/69/182507569.db2.gz XFBFAZXKRGHWRO-LBPRGKRZSA-N 1 0 303.406 3.100 1 0 DGAFRO CN1N=C2/C(=C/c3ccccc3)C[NH2+]C[C@H]2[C@@H]1c1ccccc1 ZINC000039235804 183015891 /nfs/dbraw/zinc/01/58/91/183015891.db2.gz BBNHHAQHAKRWRR-KQMFQYJFSA-N 1 0 303.409 3.332 1 0 DGAFRO C[C@@H]([NH3+])Cc1c2occc2c(Br)c2c1CCCO2 ZINC000040409469 183062035 /nfs/dbraw/zinc/06/20/35/183062035.db2.gz OEZJAFWOXYNISY-MRVPVSSYSA-N 1 0 310.191 3.410 1 0 DGAFRO Cc1ccc2snc(NC(=O)[C@@H](C)N3CCCCC3)c2c1 ZINC000040406254 183062077 /nfs/dbraw/zinc/06/20/77/183062077.db2.gz JKTSALJGASPWJC-GFCCVEGCSA-N 1 0 303.431 3.418 1 0 DGAFRO CC[N@@H+]1CCC[C@H](N[C@@H]2c3ccccc3OCc3ncccc32)C1 ZINC000040737998 183127116 /nfs/dbraw/zinc/12/71/16/183127116.db2.gz NXQNPNAIDQGKPB-YWZLYKJASA-N 1 0 323.440 3.137 1 0 DGAFRO CN1C(=O)CC[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H](C[NH3+])[C@@]3(C)CC[C@@H]12 ZINC000058533442 184121304 /nfs/dbraw/zinc/12/13/04/184121304.db2.gz CSYFSXULAZCESX-XODVBLFBSA-N 1 0 318.505 3.425 1 0 DGAFRO COc1ccccc1-c1cccc([C@@H]2C[C@H]3[C@H](CON3C)C[NH2+]2)c1 ZINC000061942321 184197277 /nfs/dbraw/zinc/19/72/77/184197277.db2.gz KADHRWZBUJPFGU-WDSOQIARSA-N 1 0 324.424 3.258 3 0 DGAFRO Oc1ccc2c(c1)CC[N@@H+](CCCCc1ccccc1)C[C@H]2O ZINC000064573811 184300607 /nfs/dbraw/zinc/30/06/07/184300607.db2.gz KKLZGWQBNXJWGZ-HXUWFJFHSA-N 1 0 311.425 3.307 1 0 DGAFRO COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@@H](CC(C)C)C[N@@H+]1CC2 ZINC000013983447 431573613 /nfs/dbraw/zinc/57/36/13/431573613.db2.gz WEQLWGNDNRARGE-USXIJHARSA-N 1 0 319.445 3.030 1 0 world DGAFRO Cc1csc(N2CC[NH+]([C@@H]3CCc4ccccc4C3)CC2)n1 ZINC000077301315 662020549 /nfs/dbraw/zinc/02/05/49/662020549.db2.gz ZCJCIKKFTBQYOZ-QGZVFWFLSA-N 1 0 313.470 3.131 1 0 DGAFRO COc1cccc(CC[N@@H+]2CCc3cc(O)c(OC)cc3C2)c1 ZINC000095556297 185379657 /nfs/dbraw/zinc/37/96/57/185379657.db2.gz XYHOSURPOZRNRC-UHFFFAOYSA-N 1 0 313.397 3.010 1 0 DGAFRO c1ccc(N2CC[NH+](CCCc3ccc4c(c3)OCO4)CC2)cc1 ZINC000095566059 185380368 /nfs/dbraw/zinc/38/03/68/185380368.db2.gz SLUKAGYEMCVWDD-UHFFFAOYSA-N 1 0 324.424 3.170 1 0 DGAFRO Cc1c(O)c(=O)ccn1CCCCNc1cc[nH+]c2ccccc12 ZINC000095588163 185381593 /nfs/dbraw/zinc/38/15/93/185381593.db2.gz XSHWOJAIUQHYBJ-UHFFFAOYSA-N 1 0 323.396 3.303 1 0 DGAFRO c1cc(-c2cccnc2)oc1-c1nnc([C@H]2C[NH+]3CCC2CC3)o1 ZINC000084671972 192454572 /nfs/dbraw/zinc/45/45/72/192454572.db2.gz UJAGUKYONYCFSM-AWEZNQCLSA-N 1 0 322.368 3.201 1 0 DGAFRO C[N@H+](CC(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1 ZINC000003342550 181009006 /nfs/dbraw/zinc/00/90/06/181009006.db2.gz CLKIYRCBOURAQD-GOSISDBHSA-N 1 0 300.446 3.445 3 0 DGAFRO CCCCc1nc2nncc-2c2nc(-c3ccc(F)cc3)[nH]n21 ZINC000003945777 181058008 /nfs/dbraw/zinc/05/80/08/181058008.db2.gz RSVAACUKXIGIGQ-UHFFFAOYSA-N 1 0 310.336 3.149 1 0 DGAFRO CS(=O)(=O)Nc1ccc(Nc2ccnc3ccccc32)cc1 ZINC000005138689 181208934 /nfs/dbraw/zinc/20/89/34/181208934.db2.gz GAWWVQHNEJGJME-UHFFFAOYSA-N 1 0 313.382 3.350 1 0 DGAFRO COc1cc2c(cc1OC)C[N@@H+]1CCc3ccccc3C[C@H]1C2 ZINC000005836367 181288166 /nfs/dbraw/zinc/28/81/66/181288166.db2.gz MLGWFIZHHZKGGB-SFHVURJKSA-N 1 0 309.409 3.229 1 0 DGAFRO C[NH+](C)CCNC(=O)c1cccc2c(-c3ccccc3)ccnc12 ZINC000005957872 181300549 /nfs/dbraw/zinc/30/05/49/181300549.db2.gz REIIDWKAPAXVCM-UHFFFAOYSA-N 1 0 319.408 3.193 1 0 DGAFRO CCOC(=O)[C@@H]1CCCC[N@@H+]1CCc1c[nH]c2ccccc12 ZINC000006004844 181305244 /nfs/dbraw/zinc/30/52/44/181305244.db2.gz SCAHRQKAQXAADP-KRWDZBQOSA-N 1 0 300.402 3.128 1 0 DGAFRO COC(=O)c1ccccc1-[n+]1ccc2c(c1)[nH]c1ccccc12 ZINC000014685484 181965430 /nfs/dbraw/zinc/96/54/30/181965430.db2.gz TWEFRGIFDUJTRV-UHFFFAOYSA-O 1 0 303.341 3.384 1 0 DGAFRO COC[C@H](C)[N@@H+]1CCc2onc(-c3ccc(F)c(F)c3)c2C1 ZINC000023130256 182350189 /nfs/dbraw/zinc/35/01/89/182350189.db2.gz MIJQGJQZJPCVCL-JTQLQIEISA-N 1 0 308.328 3.013 1 0 DGAFRO CCC(=O)C1(c2ccccc2)CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 ZINC000028233956 182515089 /nfs/dbraw/zinc/51/50/89/182515089.db2.gz GSPDXSBHKVFVGG-MSOLQXFVSA-N 1 0 315.457 3.303 1 0 DGAFRO CCC(=O)N(c1ccc(OC)cc1)[C@H]1CCCC[C@H]1[NH+](C)C ZINC000028241413 182515952 /nfs/dbraw/zinc/51/59/52/182515952.db2.gz SMEFMUMENJRASB-SJORKVTESA-N 1 0 304.434 3.311 1 0 DGAFRO C[NH+](C)CCCNC(=S)Nc1ccnc2cc(Cl)ccc21 ZINC000028950228 182546470 /nfs/dbraw/zinc/54/64/70/182546470.db2.gz IXBWYGCKKJGMKN-UHFFFAOYSA-N 1 0 322.865 3.126 1 0 DGAFRO CC[C@H]1CC[C@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@H]1[C@@]42CC[N@@H+]3C ZINC000040460496 183069867 /nfs/dbraw/zinc/06/98/67/183069867.db2.gz PXBCXDMIYKESGS-UYKDTECPSA-N 1 0 313.441 3.390 1 0 DGAFRO C[C@H]1[C@@H]2Cc3cc4ncnc(N)c4cc3[C@@]1(C)CC[N@@H+]2CC1CC1 ZINC000040979847 183154228 /nfs/dbraw/zinc/15/42/28/183154228.db2.gz BHNXPENUKMGFLB-OPURJYLOSA-N 1 0 322.456 3.146 1 0 DGAFRO COc1ccccc1NC(=O)Nc1nc([C@H]([NH3+])C(C)C)cs1 ZINC000061907980 184194804 /nfs/dbraw/zinc/19/48/04/184194804.db2.gz LKAYSVCMQQPPGO-CYBMUJFWSA-N 1 0 320.418 3.452 3 0 DGAFRO Fc1cccc(Cl)c1Oc1ncccc1O[C@H]1CC[NH2+]C1 ZINC000066251233 184398824 /nfs/dbraw/zinc/39/88/24/184398824.db2.gz NYOUEYCHUPCVGU-JTQLQIEISA-N 1 0 308.740 3.407 1 0 DGAFRO Fc1cccc(Cl)c1Oc1ncccc1O[C@@H]1CC[NH2+]C1 ZINC000066251232 184398943 /nfs/dbraw/zinc/39/89/43/184398943.db2.gz NYOUEYCHUPCVGU-SNVBAGLBSA-N 1 0 308.740 3.407 1 0 DGAFRO c1ccc(N2CCC[N@@H+]([C@H]3COc4ccccc4C3)CC2)cc1 ZINC000039454867 275067630 /nfs/dbraw/zinc/06/76/30/275067630.db2.gz KBDAHWSSIVRNGT-LJQANCHMSA-N 1 0 308.425 3.202 1 0 DGAFRO Fc1ccc(-c2csc([C@@H]3C[N@@H+]4CCC[C@H]4CO3)n2)cc1 ZINC000363447376 434057754 /nfs/dbraw/zinc/05/77/54/434057754.db2.gz UJWXLWUUCKHORS-ZFWWWQNUSA-N 1 0 304.390 3.485 1 0 DGAFRO COc1ccccc1CC[N@@H+]1CCc2cc(O)c(OC)cc2C1 ZINC000095555176 185379695 /nfs/dbraw/zinc/37/96/95/185379695.db2.gz RDILQLRTSMQNGO-UHFFFAOYSA-N 1 0 313.397 3.010 1 0 DGAFRO Nc1nccc(-n2cc(-c3cccnc3Cl)c3c[nH+]ccc32)n1 ZINC000095604433 185382738 /nfs/dbraw/zinc/38/27/38/185382738.db2.gz CCCPUPRKQZVNNE-UHFFFAOYSA-N 1 0 322.759 3.113 1 0 DGAFRO COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)C1CC[NH2+]CC1 ZINC000096914794 185391280 /nfs/dbraw/zinc/39/12/80/185391280.db2.gz LWRGZHPFEOLOIF-CYBMUJFWSA-N 1 0 302.201 3.250 1 0 DGAFRO CC(=O)c1cc(C)ccc1OC[C@H](O)C[NH+](C(C)C)C(C)C ZINC000096941807 185393200 /nfs/dbraw/zinc/39/32/00/185393200.db2.gz YAIBXAUTVSBBSP-MRXNPFEDSA-N 1 0 307.434 3.056 1 0 DGAFRO Nc1[nH]cc(-c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)[nH+]1 ZINC000103267323 185443098 /nfs/dbraw/zinc/44/30/98/185443098.db2.gz JKAUHSWORHYCAJ-UHFFFAOYSA-N 1 0 317.352 3.393 1 0 DGAFRO Cc1ccc(-c2nc(CNCC(C)(C)C[NH+](C)C)co2)cc1 ZINC000072101950 191036477 /nfs/dbraw/zinc/03/64/77/191036477.db2.gz LFGHKPIDNRGYJE-UHFFFAOYSA-N 1 0 301.434 3.327 1 0 DGAFRO CC[C@@H]1CN(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3C)c2ccccc21 ZINC000003778199 181045564 /nfs/dbraw/zinc/04/55/64/181045564.db2.gz GUNNEXOBMNGNER-WZYMTQMTSA-N 1 0 313.445 3.335 1 0 DGAFRO CCOC(=O)c1cc2ccccc2n1Cc1ccc(C(N)=[NH2+])cc1 ZINC000003831895 181047573 /nfs/dbraw/zinc/04/75/73/181047573.db2.gz SOWAPWGRVVBDOR-UHFFFAOYSA-N 1 0 321.380 3.150 1 0 DGAFRO CCCCOc1ccc(-c2nnc(-c3cc[n+](C)cc3)o2)cc1 ZINC000004129235 181077139 /nfs/dbraw/zinc/07/71/39/181077139.db2.gz VCZKWCCLUHURPV-UHFFFAOYSA-N 1 0 310.377 3.407 3 0 DGAFRO [NH3+][C@H](Cc1ccccc1)c1ccc(-c2ncnc3[nH]cnc32)cc1 ZINC000014961033 181978627 /nfs/dbraw/zinc/97/86/27/181978627.db2.gz HJFKANRRGGLIMD-MRXNPFEDSA-N 1 0 315.380 3.262 1 0 DGAFRO CC(C)[C@@H](C[NH+]1CCCC1)N(C)C(=O)CCc1ccccc1 ZINC000026942285 182459475 /nfs/dbraw/zinc/45/94/75/182459475.db2.gz ZAJKDVKEEBHKIH-GOSISDBHSA-N 1 0 302.462 3.198 1 0 DGAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C([C@@H]2CC=CCC2)C1C(=O)OC ZINC000100018966 193792791 /nfs/dbraw/zinc/79/27/91/193792791.db2.gz DAOYFWLHAONEET-GRBFGQGGSA-N 1 0 305.374 3.296 1 0 DGAFRO COc1cc(Br)c2c3c1[C@H](C[NH3+])CCC[C@@H]3CO2 ZINC000035049942 182749183 /nfs/dbraw/zinc/74/91/83/182749183.db2.gz IKKCIFAOANLPEY-DTWKUNHWSA-N 1 0 312.207 3.160 1 0 DGAFRO c1cc(-c2cccnc2)oc1-c1noc([C@@H]2C[NH+]3CCC2CC3)n1 ZINC000035995385 182791835 /nfs/dbraw/zinc/79/18/35/182791835.db2.gz HAFBPVOPBRQKOM-CQSZACIVSA-N 1 0 322.368 3.201 1 0 DGAFRO CC[C@@H]1CC(=O)C[C@]23CC[N@H+](C)[C@H](Cc4ccc(OC)cc42)[C@@H]13 ZINC000040373902 183057403 /nfs/dbraw/zinc/05/74/03/183057403.db2.gz HSFSYZUOSHXZCR-WNISUXOKSA-N 1 0 313.441 3.199 1 0 DGAFRO CNc1nc(NCC2CC[NH+](C)CC2)nc2ccc(Cl)cc21 ZINC000040393560 183060598 /nfs/dbraw/zinc/06/05/98/183060598.db2.gz ZUSULNBHLDTPOS-UHFFFAOYSA-N 1 0 319.840 3.079 1 0 DGAFRO F[C@@H]1CCN(Cc2ccc(OCCC[NH+]3CCCCC3)cc2)C1 ZINC000040892058 183146201 /nfs/dbraw/zinc/14/62/01/183146201.db2.gz CNANVGDNJVODAU-GOSISDBHSA-N 1 0 320.452 3.485 1 0 DGAFRO O=C(c1ccccc1C(F)(F)F)N(C1CCC1)[C@H]1CC[NH2+]C1 ZINC000043077495 183334268 /nfs/dbraw/zinc/33/42/68/183334268.db2.gz CZVBECXOXXYCQD-LBPRGKRZSA-N 1 0 312.335 3.062 1 0 DGAFRO COC1=CC(c2ccc[nH]2)=[NH+]C1=CN[C@@H]1CCc2ccccc21 ZINC000064373378 184295959 /nfs/dbraw/zinc/29/59/59/184295959.db2.gz OPTBBFZTKBGGHQ-PWDRBQJJSA-N 1 0 305.381 3.466 1 0 DGAFRO Oc1ccc(-c2c(-c3ccccc3)ncn2[C@@H]2CC[NH2+]C2)cc1 ZINC000065532825 184361630 /nfs/dbraw/zinc/36/16/30/184361630.db2.gz ZSQMCNWVGWUWTA-MRXNPFEDSA-N 1 0 305.381 3.457 1 0 DGAFRO COc1ccc2c(c1)CC[n+]1cc3c(ccc(OC)c3OC)cc1-2 ZINC000085648413 560066999 /nfs/dbraw/zinc/06/69/99/560066999.db2.gz WNDQWPHUAYNTJJ-UHFFFAOYSA-N 1 0 322.384 3.376 1 0 biogenic,in-vitro DGAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@H](C[NH2+]C2CCCC2)[C@@H]2CN21 ZINC000085547913 560072159 /nfs/dbraw/zinc/07/21/59/560072159.db2.gz MHOLMZKPMMTMFD-GIVJARPXSA-N 1 0 312.457 3.208 1 0 biogenic,in-vitro DGAFRO c1[nH]nc2ccc(N[C@H]3CCC[N@@H+](Cc4ccncc4)C3)cc12 ZINC000028640090 581092433 /nfs/dbraw/zinc/09/24/33/581092433.db2.gz MGVAYCIVCIZWQI-KRWDZBQOSA-N 1 0 307.401 3.034 1 0 DGAFRO COc1cc(C)cc(Oc2cc(C)[nH+]c(N3CCOCC3)c2)c1 ZINC000095576417 185380790 /nfs/dbraw/zinc/38/07/90/185380790.db2.gz MTVRVVKFPFPSMI-UHFFFAOYSA-N 1 0 314.385 3.336 1 0 DGAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(-c2ccc(=O)[nH]c2)cc1 ZINC000073166293 191288526 /nfs/dbraw/zinc/28/85/26/191288526.db2.gz SQQDRVSBXRKISM-OAHLLOKOSA-N 1 0 312.413 3.295 1 0 DGAFRO COC(=O)c1c(C)c2ccccc2n1Cc1cccc(C(N)=[NH2+])c1 ZINC000003831902 181047987 /nfs/dbraw/zinc/04/79/87/181047987.db2.gz KDEMLAVPXDAENN-UHFFFAOYSA-N 1 0 321.380 3.069 1 0 DGAFRO C[NH+](C)CCNC(=O)c1ccc(-c2ccccc2)c2cccnc12 ZINC000005957823 181300502 /nfs/dbraw/zinc/30/05/02/181300502.db2.gz PPKLHVVJHQLGTB-UHFFFAOYSA-N 1 0 319.408 3.193 1 0 DGAFRO CCC[NH+](CCC)[C@H]1COc2ccc3nc(N)sc3c2C1 ZINC000013813245 181900282 /nfs/dbraw/zinc/90/02/82/181900282.db2.gz DSJQTHADLDMTRA-LLVKDONJSA-N 1 0 305.447 3.304 1 0 DGAFRO C[NH2+]C1CN([C@@H]2c3ccccc3CCc3ccc(Cl)cc32)C1 ZINC000019368336 182120098 /nfs/dbraw/zinc/12/00/98/182120098.db2.gz NKXUMYSBPSETEK-LJQANCHMSA-N 1 0 312.844 3.432 1 0 DGAFRO CCO[C@]1(CC[NH+](C)C)c2ccccc2CCc2cccnc21 ZINC000026661765 182449070 /nfs/dbraw/zinc/44/90/70/182449070.db2.gz LCFJAVORFNOONB-HXUWFJFHSA-N 1 0 310.441 3.412 1 0 DGAFRO COc1ccc2c(c1)[C@@]13CC[N@H+](C)[C@@H](C2)[C@@H]1[C@@H](C)[C@H](C)C(=O)C3 ZINC000029220094 182556284 /nfs/dbraw/zinc/55/62/84/182556284.db2.gz MOONCMLYIMOYKM-NDYCFWFESA-N 1 0 313.441 3.054 1 0 DGAFRO c1cc(-c2cccnc2)oc1-c1noc([C@H]2C[NH+]3CCC2CC3)n1 ZINC000035995386 182792095 /nfs/dbraw/zinc/79/20/95/182792095.db2.gz HAFBPVOPBRQKOM-AWEZNQCLSA-N 1 0 322.368 3.201 1 0 DGAFRO C[NH2+]C[C@@H](O)[C@H](c1ccc(Cl)cc1)N(C)c1ccccc1 ZINC000040394663 183060731 /nfs/dbraw/zinc/06/07/31/183060731.db2.gz ITZFVZTXKPPHPP-SJORKVTESA-N 1 0 304.821 3.098 1 0 DGAFRO O=C1Cc2ccccc2N1CCCC[N@@H+]1CCc2ccccc2C1 ZINC000040833732 183139980 /nfs/dbraw/zinc/13/99/80/183139980.db2.gz ZKQSMCWUMUQKCC-UHFFFAOYSA-N 1 0 320.436 3.414 1 0 DGAFRO [NH3+]CCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2 ZINC000040834419 183140516 /nfs/dbraw/zinc/14/05/16/183140516.db2.gz HKCWCYUGTZIPER-JZJYNLBNSA-N 1 0 318.852 3.056 1 0 DGAFRO COC(=O)[C@@H]1C[N@H+](C)CC[C@@H]1c1ccc(-c2nccs2)cc1 ZINC000040764209 183130438 /nfs/dbraw/zinc/13/04/38/183130438.db2.gz GPTAGXQUMBWLOQ-HUUCEWRRSA-N 1 0 316.426 3.018 1 0 DGAFRO COC(=O)N(Cc1ccccc1-c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000040918703 183148919 /nfs/dbraw/zinc/14/89/19/183148919.db2.gz JTVKAFWSBOMWKU-KRWDZBQOSA-N 1 0 310.397 3.284 1 0 DGAFRO O[C@H]1/C(=C/c2ccccc2)CCCCC[C@H]1C[NH+]1CCOCC1 ZINC000040938677 183149795 /nfs/dbraw/zinc/14/97/95/183149795.db2.gz BRVQISRRNGEXET-SEHLHDJSSA-N 1 0 315.457 3.343 1 0 DGAFRO Fc1ccc(O[C@@H](c2ccccc2)[C@@H]2C[NH2+]CCO2)c(F)c1 ZINC000040951755 183150555 /nfs/dbraw/zinc/15/05/55/183150555.db2.gz VSMRJAFWIRCVKM-IRXDYDNUSA-N 1 0 305.324 3.073 1 0 DGAFRO CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CC[NH2+]C1 ZINC000040874947 183145201 /nfs/dbraw/zinc/14/52/01/183145201.db2.gz YRBVTLBLPHIXQP-ZDUSSCGKSA-N 1 0 315.244 3.340 1 0 DGAFRO c1[nH]nc2ccc(N(Cc3ccccc3)C3CC[NH2+]CC3)cc12 ZINC000042922697 183319284 /nfs/dbraw/zinc/31/92/84/183319284.db2.gz KYMPTONVLFUIMS-UHFFFAOYSA-N 1 0 306.413 3.322 1 0 DGAFRO O=C(c1ccc(Br)cc1)[C@@H]1C[NH+]=C2C=CC=CN2C1 ZINC000043020226 183328489 /nfs/dbraw/zinc/32/84/89/183328489.db2.gz IOKQZITUGJXWGQ-GFCCVEGCSA-N 1 0 317.186 3.046 1 0 DGAFRO CC(C)[N@@H+]1CCC[C@](C)(C(=O)Nc2nc3ccccc3n2C)C1 ZINC000061906068 184194163 /nfs/dbraw/zinc/19/41/63/184194163.db2.gz SAFNLRNQMVYRPC-SFHVURJKSA-N 1 0 314.433 3.022 3 0 DGAFRO CCCNC(=O)[C@@]1(C)CCC[N@H+](Cc2ccc(Cl)cc2)C1 ZINC000061904709 184194249 /nfs/dbraw/zinc/19/42/49/184194249.db2.gz MSARYWXFNOHBRT-KRWDZBQOSA-N 1 0 308.853 3.468 3 0 DGAFRO CC(C)(C)CC[C@@]1(C(=O)c2cnc(N)c(Cl)c2)CC[NH2+]C1 ZINC000062225313 184224058 /nfs/dbraw/zinc/22/40/58/184224058.db2.gz DJFCVWKVRXLZFF-MRXNPFEDSA-N 1 0 309.841 3.306 1 0 DGAFRO COc1cccc(C[C@@H](C)[NH2+]CC(=O)Nc2ccccc2C)c1 ZINC000065373850 184330900 /nfs/dbraw/zinc/33/09/00/184330900.db2.gz NMDYEEOOTYDYGU-OAHLLOKOSA-N 1 0 312.413 3.163 1 0 DGAFRO