smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@H]2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)[N@H+]3CCCC[C@H]1[C@@H]23 ZINC000070454826 291126931 /nfs/dbraw/zinc/12/69/31/291126931.db2.gz GYOGHROCTSEKDY-MPIQXJQFSA-N 1 1 375.509 3.015 1 0 biogenic,in-vitro GGAFMO O=S(=O)(c1ccccc1)N1CCC2(CCC[N@@H+](Cc3nccs3)C2)CC1 ZINC000003956413 204022168 /nfs/dbraw/zinc/02/21/68/204022168.db2.gz RAZFCMDURMUDAA-UHFFFAOYSA-N 1 1 391.562 3.210 1 0 GGAFMO O=S(=O)(c1ccccc1)N1CCC2(CCC[N@@H+](Cc3ccncc3)C2)CC1 ZINC000003956087 204022290 /nfs/dbraw/zinc/02/22/90/204022290.db2.gz YSWJZLJBCCETRW-UHFFFAOYSA-N 1 1 385.533 3.149 1 0 GGAFMO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@H](C)O)C[N@H+](C)[C@H]1C2 ZINC000007997168 204258205 /nfs/dbraw/zinc/25/82/05/204258205.db2.gz JQYLIGHHVGCTPR-BPNDGJTPSA-N 1 1 384.520 3.495 1 0 GGAFMO CC[N@@H+](Cc1ccncc1)[C@@H]1CCCN(C(=O)c2csc(SC)n2)C1 ZINC000011667581 204349992 /nfs/dbraw/zinc/34/99/92/204349992.db2.gz UAVIXQJECXYYNQ-OAHLLOKOSA-N 1 1 376.551 3.387 1 0 GGAFMO CC[N@@H+](Cc1ccncc1)[C@H]1CCCN(C(=O)c2csc(SC)n2)C1 ZINC000011667587 204350350 /nfs/dbraw/zinc/35/03/50/204350350.db2.gz UAVIXQJECXYYNQ-HNNXBMFYSA-N 1 1 376.551 3.387 1 0 GGAFMO COc1ccccc1CCNc1nc(C[N@H+](CCO)C(C)C)nc2ccccc21 ZINC000011787379 204352726 /nfs/dbraw/zinc/35/27/26/204352726.db2.gz QZKPLKDTSZUOJK-UHFFFAOYSA-N 1 1 394.519 3.496 1 0 GGAFMO COc1ccccc1CCNc1nc(C[N@@H+](CCO)C(C)C)nc2ccccc21 ZINC000011787379 204352729 /nfs/dbraw/zinc/35/27/29/204352729.db2.gz QZKPLKDTSZUOJK-UHFFFAOYSA-N 1 1 394.519 3.496 1 0 GGAFMO C[C@@H]1C[N@@H+](Cc2ccc3c(c2)CN(Cc2cccc(O)c2)CCO3)C[C@H](C)O1 ZINC000011975601 204366226 /nfs/dbraw/zinc/36/62/26/204366226.db2.gz OXWDADDNLSVIFO-HDICACEKSA-N 1 1 382.504 3.396 1 0 GGAFMO C[C@@H]1C[N@H+](Cc2ccc3c(c2)CN(Cc2cccc(O)c2)CCO3)C[C@H](C)O1 ZINC000011975601 204366231 /nfs/dbraw/zinc/36/62/31/204366231.db2.gz OXWDADDNLSVIFO-HDICACEKSA-N 1 1 382.504 3.396 1 0 GGAFMO Cn1cc(C[N@H+]2CCC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)C2)cn1 ZINC000012301833 204391897 /nfs/dbraw/zinc/39/18/97/204391897.db2.gz UJCFIOHQQACQSZ-MRXNPFEDSA-N 1 1 386.927 3.134 1 0 GGAFMO COc1ccccc1CN1C[C@@H]2C[C@@H](c3cccc(C)n3)[N@H+]3CCC[C@@]23C1=O ZINC000012320318 204397401 /nfs/dbraw/zinc/39/74/01/204397401.db2.gz JAFBRVZWAUSSAY-LEDOBFOHSA-N 1 1 377.488 3.337 3 0 GGAFMO CCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@H+]2C ZINC000028257774 204871338 /nfs/dbraw/zinc/87/13/38/204871338.db2.gz VOUOGJPPHPSUFT-JJXSEGSLSA-N 1 1 399.272 3.421 1 0 GGAFMO C[N@@H+]1[C@@H]2CC[C@H]1C[C@H]1c3ccc(cc3)NC(=O)CCSCCC(=O)OC[C@@H]21 ZINC000036093186 205005324 /nfs/dbraw/zinc/00/53/24/205005324.db2.gz LXDSBNMMECZLMT-INDMIFKZSA-N 1 1 388.533 3.262 1 0 GGAFMO C[N@H+]1CCC[C@@H](Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c32)C1 ZINC000040430978 205065479 /nfs/dbraw/zinc/06/54/79/205065479.db2.gz CTUHJNJXPMROFF-CYBMUJFWSA-N 1 1 389.459 3.127 1 0 GGAFMO COc1ccc(-c2cc(-c3nc4cc(C[NH3+])ccc4[nH]3)c(=O)n(C)c2)cc1OC ZINC000045167221 205093372 /nfs/dbraw/zinc/09/33/72/205093372.db2.gz GMCFVUXOANIEOL-UHFFFAOYSA-N 1 1 390.443 3.072 1 0 GGAFMO O=C(Nc1ccc2c(c1)CC[N@@H+](C1CCC1)CC2)c1ccc(-n2ccnc2)cn1 ZINC000045228115 205093995 /nfs/dbraw/zinc/09/39/95/205093995.db2.gz ABMBCURIGHSSCW-UHFFFAOYSA-N 1 1 387.487 3.473 1 0 GGAFMO Cc1cc(F)ccc1[C@@H]1CC[N@@H+](C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O ZINC000040915285 205075877 /nfs/dbraw/zinc/07/58/77/205075877.db2.gz RWXTYWYNQMAVCA-YPVJZLTNSA-N 1 1 384.495 3.365 1 0 GGAFMO CCC[N@H+]1CCc2c(sc(N)c2C(=O)c2cc(OC)c(OC)c(OC)c2)C1 ZINC000040974628 205076468 /nfs/dbraw/zinc/07/64/68/205076468.db2.gz LEJLLKVFMAJRLG-UHFFFAOYSA-N 1 1 390.505 3.355 1 0 GGAFMO C[N@H+]1CCCN(c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 ZINC000049111146 205125839 /nfs/dbraw/zinc/12/58/39/205125839.db2.gz IDJNGOYBTYPVDN-UHFFFAOYSA-N 1 1 385.471 3.079 1 0 GGAFMO CCc1[nH+]c2ccc(C(=O)NCc3cccs3)cn2c1N(CC)CCOC ZINC000061927345 205183975 /nfs/dbraw/zinc/18/39/75/205183975.db2.gz CVIFAYAXMIRDES-UHFFFAOYSA-N 1 1 386.521 3.361 3 0 GGAFMO CCOC(=O)N1[C@@H]2CC[C@H]1CC([N@H+]1CCC[C@@H](NC(=O)c3ccccc3)C1)C2 ZINC000084615473 205395410 /nfs/dbraw/zinc/39/54/10/205395410.db2.gz OHFJWWZZUQRDMV-WRURNZQNSA-N 1 1 385.508 3.033 1 0 GGAFMO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc(COC)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000084616138 205396281 /nfs/dbraw/zinc/39/62/81/205396281.db2.gz IXPLJNPLQLSBQR-VABKMULXSA-N 1 1 396.487 3.073 1 0 GGAFMO O=C(Nc1cccc(Cl)c1)N1CCN(C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084709003 205398951 /nfs/dbraw/zinc/39/89/51/205398951.db2.gz XOFURTMJFUZZKK-INIZCTEOSA-N 1 1 376.932 3.364 1 0 GGAFMO Cc1ccc(N2c3ccccc3C3(CC[NH+](Cc4nccn4C)CC3)C2=O)cn1 ZINC000084711533 205399580 /nfs/dbraw/zinc/39/95/80/205399580.db2.gz CSWNGHWOPOWQEI-UHFFFAOYSA-N 1 1 387.487 3.336 1 0 GGAFMO O=C1CC2(CCCCC2)C(=O)N1CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000040406156 132404408 /nfs/dbraw/zinc/40/44/08/132404408.db2.gz JUIIBSXRNFUWDF-UHFFFAOYSA-N 1 1 389.927 3.171 1 0 GGAFMO COc1ccc(COc2ccc3c(C)c(N4CC[NH+](C)CC4)c(=O)oc3c2)cc1 ZINC000045387912 132423638 /nfs/dbraw/zinc/42/36/38/132423638.db2.gz ZAOPGMXFLFJFND-UHFFFAOYSA-N 1 1 394.471 3.441 1 0 GGAFMO O=c1ccc(-c2ccccc2)nn1CC[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000098083251 136188839 /nfs/dbraw/zinc/18/88/39/136188839.db2.gz VCODTSDTELJOTG-UHFFFAOYSA-N 1 1 394.906 3.386 1 0 GGAFMO CN1CC[NH+](CCCN2c3ccccc3O/C(=C\c3ccccc3)C2=O)CC1 ZINC000169324474 136197193 /nfs/dbraw/zinc/19/71/93/136197193.db2.gz AEWZSKACPXAOJD-PYCFMQQDSA-N 1 1 377.488 3.091 1 0 GGAFMO CC(C)N1C(=O)COc2cc(C[NH+]3CCN(c4ccccc4F)CC3)ccc21 ZINC000103249238 535129701 /nfs/dbraw/zinc/12/97/01/535129701.db2.gz NPRYCIUXONYYOG-UHFFFAOYSA-N 1 1 383.467 3.282 1 0 GGAFMO COC(=O)Cc1cc2c(cc1[C@H]1[C@H](C)c3ccc4c(c3C[N@@H+]1C)OCO4)OCO2 ZINC000014930648 291127381 /nfs/dbraw/zinc/12/73/81/291127381.db2.gz QTJGELCKRFLMOF-XUSGNXJCSA-N 1 1 397.427 3.150 1 0 biogenic,in-vitro GGAFMO COC(=O)Cc1cc2c(cc1[C@H]1[C@H](C)c3ccc4c(c3C[N@H+]1C)OCO4)OCO2 ZINC000014930648 291127382 /nfs/dbraw/zinc/12/73/82/291127382.db2.gz QTJGELCKRFLMOF-XUSGNXJCSA-N 1 1 397.427 3.150 1 0 biogenic,in-vitro GGAFMO CC[C@]12CCC[N@H+]3CC[C@@]4(c5cc(O)c(OC)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000040430732 206263464 /nfs/dbraw/zinc/26/34/64/206263464.db2.gz ZURZSBHWLYFFBR-FKBYEOEOSA-N 1 1 384.476 3.159 1 0 in-vitro GGAFMO CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3ccc(F)cc3[nH]2)CC1 ZINC000005963018 206295079 /nfs/dbraw/zinc/29/50/79/206295079.db2.gz KOPAYFJVMRIEBO-UHFFFAOYSA-N 1 1 381.455 3.485 1 0 GGAFMO CC(=O)Nc1ccc(SC[C@H](CC(C)C)N2CC[N@H+](C)CCC2=O)cc1 ZINC000013830316 207001531 /nfs/dbraw/zinc/00/15/31/207001531.db2.gz BTUNYMHKVURRJB-SFHVURJKSA-N 1 1 377.554 3.316 1 0 GGAFMO CC(=O)Nc1ccc(SC[C@H](CC(C)C)N2CC[N@@H+](C)CCC2=O)cc1 ZINC000013830316 207001534 /nfs/dbraw/zinc/00/15/34/207001534.db2.gz BTUNYMHKVURRJB-SFHVURJKSA-N 1 1 377.554 3.316 1 0 GGAFMO OCC[C@@H]1CN(Cc2ccc3ccccc3n2)CC[N@H+]1CCc1ccccc1 ZINC000019720695 207154944 /nfs/dbraw/zinc/15/49/44/207154944.db2.gz JQWQBESBYPYLAM-HSZRJFAPSA-N 1 1 375.516 3.346 1 0 GGAFMO OCC[C@H]1CN(Cc2ccc3ccccc3n2)CC[N@H+]1CCc1ccccc1 ZINC000019720696 207155191 /nfs/dbraw/zinc/15/51/91/207155191.db2.gz JQWQBESBYPYLAM-QHCPKHFHSA-N 1 1 375.516 3.346 1 0 GGAFMO Cc1[nH]c(/C=C2/c3ccccc3NC2=O)c(C)c1CCCN1CC[NH+](C)CC1 ZINC000022928251 207265125 /nfs/dbraw/zinc/26/51/25/207265125.db2.gz LPLGZUZPKACGSS-HKWRFOASSA-N 1 1 378.520 3.304 1 0 GGAFMO Cc1ccc(C[NH+]2CCN([C@H]3CCc4cccc5c4N(CC5)C3=O)CC2)cc1 ZINC000022927103 207265436 /nfs/dbraw/zinc/26/54/36/207265436.db2.gz VKKGUQYWMBPDPR-QFIPXVFZSA-N 1 1 375.516 3.017 1 0 GGAFMO O[C@H](COc1cccc(CN2CCSCC2)c1)C[N@@H+]1CCc2ccccc2C1 ZINC000012210014 207286153 /nfs/dbraw/zinc/28/61/53/207286153.db2.gz GAEGVHXSFBDDDH-QFIPXVFZSA-N 1 1 398.572 3.033 1 0 GGAFMO O[C@H](COc1cccc(CN2CCSCC2)c1)C[N@H+]1CCc2ccccc2C1 ZINC000012210014 207286157 /nfs/dbraw/zinc/28/61/57/207286157.db2.gz GAEGVHXSFBDDDH-QFIPXVFZSA-N 1 1 398.572 3.033 1 0 GGAFMO COc1cc(C[N@H+]2CCC[C@](CO)(Cc3ccc(F)cc3)C2)cc2c1OCO2 ZINC000012074729 207279580 /nfs/dbraw/zinc/27/95/80/207279580.db2.gz NIRBJFVSVXBYNH-QFIPXVFZSA-N 1 1 387.451 3.380 1 0 GGAFMO O=C(CC[N@@H+]1CCN2Cc3[nH]c4ccccc4c3C[C@@H]2C1)Nc1ccccc1F ZINC000026749109 207318871 /nfs/dbraw/zinc/31/88/71/207318871.db2.gz XXJOSNQFMYZPDB-MRXNPFEDSA-N 1 1 392.478 3.378 1 0 GGAFMO O=C(CC[N@H+]1CCN2Cc3[nH]c4ccccc4c3C[C@@H]2C1)Nc1ccccc1F ZINC000026749109 207318875 /nfs/dbraw/zinc/31/88/75/207318875.db2.gz XXJOSNQFMYZPDB-MRXNPFEDSA-N 1 1 392.478 3.378 1 0 GGAFMO CC[C@H]1C[N@H+]2Cc3c([nH]c4ccccc4c3=O)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000026846028 207320138 /nfs/dbraw/zinc/32/01/38/207320138.db2.gz QJMPEWKJMREZSJ-JBUKTJKZSA-N 1 1 382.460 3.134 1 0 GGAFMO COc1cc2oc(=O)c3c(c2cc1OC)CCN(CC[N@H+]1CC2CCC1CC2)C3 ZINC000027733128 207330099 /nfs/dbraw/zinc/33/00/99/207330099.db2.gz NVJGYLCKXILNME-UHFFFAOYSA-N 1 1 398.503 3.043 1 0 GGAFMO CCC[N@@H+](CC)[C@@H](C)CN1CCc2c3cc(OC)c(OC)cc3oc(=O)c2C1 ZINC000027745171 207330697 /nfs/dbraw/zinc/33/06/97/207330697.db2.gz PQENCFPZEXGXCE-HNNXBMFYSA-N 1 1 388.508 3.289 1 0 GGAFMO Cc1ccc2c(c1)[nH]c(=O)n2C1CC[NH+](C[C@H]2COc3cc(C)ccc3O2)CC1 ZINC000027883474 207331594 /nfs/dbraw/zinc/33/15/94/207331594.db2.gz KCMJCGZQPVIBOK-SFHVURJKSA-N 1 1 393.487 3.423 1 0 GGAFMO COc1cccn2c(=O)c(CC[N@@H+]3CCc4oc5ccccc5c4C3)c(C)nc12 ZINC000027849549 207332355 /nfs/dbraw/zinc/33/23/55/207332355.db2.gz HPNSJGWCFMHOJX-UHFFFAOYSA-N 1 1 389.455 3.359 1 0 GGAFMO COc1cccn2c(=O)c(CC[N@H+]3CCc4oc5ccccc5c4C3)c(C)nc12 ZINC000027849549 207332358 /nfs/dbraw/zinc/33/23/58/207332358.db2.gz HPNSJGWCFMHOJX-UHFFFAOYSA-N 1 1 389.455 3.359 1 0 GGAFMO CCOC(=O)C1=C(O)C[C@]23CC[N@@H+](CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@H]3C1 ZINC000028108696 207335272 /nfs/dbraw/zinc/33/52/72/207335272.db2.gz OMQFDHLDCXPTBM-RPLOAYLJSA-N 1 1 397.515 3.132 1 0 GGAFMO O=C(NC(=O)c1ccc(F)cc1)Nc1cccc([C@H]2CN3CCSC3=[NH+]2)c1 ZINC000029389938 207360334 /nfs/dbraw/zinc/36/03/34/207360334.db2.gz DIRDOOBXWNXTAP-MRXNPFEDSA-N 1 1 384.436 3.247 1 0 GGAFMO O=C(NC(=O)c1ccccc1F)Nc1cccc([C@@H]2CN3CCSC3=[NH+]2)c1 ZINC000029390502 207360654 /nfs/dbraw/zinc/36/06/54/207360654.db2.gz ORMJLVNTDZMPTR-INIZCTEOSA-N 1 1 384.436 3.247 1 0 GGAFMO Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@]4(CC2)C[N@H+](CCc2ccccc2)CC[C@@]314 ZINC000029315061 207359898 /nfs/dbraw/zinc/35/98/98/207359898.db2.gz WLSQQOZOVMNIED-WAABAYLZSA-N 1 1 389.495 3.203 1 0 GGAFMO COc1ccc(CC[N@@H+](C)CCCN2CCc3ccccc3CC2=O)cc1OC ZINC000029313671 207360264 /nfs/dbraw/zinc/36/02/64/207360264.db2.gz MGXJFIXWYDXXKR-UHFFFAOYSA-N 1 1 396.531 3.196 1 0 GGAFMO COc1ccc(N2C[C@H](C[NH+]3CCC(O)(c4ccsc4)CC3)OC2=O)cc1 ZINC000029413698 207362383 /nfs/dbraw/zinc/36/23/83/207362383.db2.gz HKVZHPSRFDVDKW-SFHVURJKSA-N 1 1 388.489 3.066 1 0 GGAFMO Cc1ccc(S(=O)(=O)n2ccc3ccc(N4CC[N@H+]5CCC[C@@H]5C4)cc32)cc1 ZINC000029409606 207362789 /nfs/dbraw/zinc/36/27/89/207362789.db2.gz LOCNIBUPFGMZHY-HXUWFJFHSA-N 1 1 395.528 3.471 1 0 GGAFMO O=S(=O)(NCCC[N@H+]1CC[C@@H]2CCCC[C@@H]2C1)c1ccc2ncccc2c1 ZINC000073169104 208033914 /nfs/dbraw/zinc/03/39/14/208033914.db2.gz UFCRUQMUSOIQNF-PKOBYXMFSA-N 1 1 387.549 3.415 1 0 GGAFMO CC(C)(C)n1nnnc1[C@H](C1CC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000095570628 208233748 /nfs/dbraw/zinc/23/37/48/208233748.db2.gz CWJYKCFZRKJZOM-OSICKASQSA-N 1 1 380.540 3.210 3 0 GGAFMO COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@@H]([NH3+])c3ccc(Cl)cc3)nc12 ZINC000095587833 208235831 /nfs/dbraw/zinc/23/58/31/208235831.db2.gz MPBXAFKZGHQKPT-INIZCTEOSA-N 1 1 381.823 3.023 1 0 GGAFMO Cc1cccc(CC(=O)N2CCc3cc(-c4cn(C)c5nc[nH+]c(N)c45)ccc32)n1 ZINC000096285835 208302192 /nfs/dbraw/zinc/30/21/92/208302192.db2.gz VYZYOJULVVGQRS-UHFFFAOYSA-N 1 1 398.470 3.053 1 0 GGAFMO CCOC(=O)CCn1c2ccccc2c2cc(C(=O)N3CC[NH+](C)CC3)ccc21 ZINC000096938387 208331846 /nfs/dbraw/zinc/33/18/46/208331846.db2.gz WWYFMEJNUXXSGI-UHFFFAOYSA-N 1 1 393.487 3.135 1 0 GGAFMO CCn1c2ccccc2n([C@@H]2CC[N@@H+](C[C@@H]3CCCC34CC4)C[C@H]2CO)c1=O ZINC000096903083 208327767 /nfs/dbraw/zinc/32/77/67/208327767.db2.gz XFNNQEWEJQMALD-GBESFXJTSA-N 1 1 383.536 3.259 1 0 GGAFMO COc1c(Cl)cc(Cl)c([O-])c1C(=O)NC[C@@H]1CCC[N@H+]1CCC[18F] ZINC000101442774 208394115 /nfs/dbraw/zinc/39/41/15/208394115.db2.gz LCYSGPSKMAMCSO-AADSUZOKSA-N 1 1 378.262 3.261 1 0 GGAFMO CC[N@H+]1CCC[C@@H]1Cn1c2nc(C)nc(NCCOC)c2nc1-c1ccccc1 ZINC000007991859 221022495 /nfs/dbraw/zinc/02/24/95/221022495.db2.gz CTDDCOQCCOFKAQ-GOSISDBHSA-N 1 1 394.523 3.344 1 0 GGAFMO CC[C@H]1CCCCN1c1cc[nH+]c(N2CCC(C(=O)NCc3ccco3)CC2)n1 ZINC000065239700 136160944 /nfs/dbraw/zinc/16/09/44/136160944.db2.gz WUYDLDFNENTBDW-SFHVURJKSA-N 1 1 397.523 3.371 1 0 GGAFMO O=C1O[C@H](c2ccccc2)C(=O)N1CC[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000103208218 136190981 /nfs/dbraw/zinc/19/09/81/136190981.db2.gz YSEKLZPVQZKEOU-LJQANCHMSA-N 1 1 399.878 3.182 1 0 GGAFMO O=C(/C=C/c1ccccc1)O[C@H]1CC[N@H+]2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 ZINC000006095582 560205191 /nfs/dbraw/zinc/20/51/91/560205191.db2.gz PUFYZCKVLOYPHL-MFYPYBFPSA-N 1 1 394.515 3.107 1 0 in-vitro GGAFMO 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ZINC000103249240 136191085 /nfs/dbraw/zinc/19/10/85/136191085.db2.gz GYQOJOPQSINFQM-UHFFFAOYSA-N 1 1 383.467 3.283 1 0 GGAFMO CCCN1C(=O)COc2cc(C[NH+]3CCN(c4ccc(F)cc4)CC3)ccc21 ZINC000103249222 136191087 /nfs/dbraw/zinc/19/10/87/136191087.db2.gz GHDCBBSVKPBRFY-UHFFFAOYSA-N 1 1 383.467 3.283 1 0 GGAFMO COc1ccc(CN(CCCC[NH3+])Cc2ccc(OC)cc2OC)c(OC)c1 ZINC000027656820 1400072211 /nfs/dbraw/zinc/07/22/11/1400072211.db2.gz LFUMEEGLXXWAKD-UHFFFAOYSA-N 1 1 388.508 3.462 1 0 GGAFMO COc1cc2ncnc(N3CC[NH+](Cc4ccc(F)cc4)CC3)c2cc1OC ZINC000028824580 1400200184 /nfs/dbraw/zinc/20/01/84/1400200184.db2.gz ZJOTWAJZHISRRW-UHFFFAOYSA-N 1 1 382.439 3.108 1 0 GGAFMO CC[C@H]1[C@H]2OC(=O)[C@@H](C)[C@H]2[C@@H]2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)[N@H+]3CCCC[C@H]1[C@@H]23 ZINC000070454828 291126924 /nfs/dbraw/zinc/12/69/24/291126924.db2.gz GYOGHROCTSEKDY-KYSMXOASSA-N 1 1 375.509 3.015 1 0 biogenic,in-vitro GGAFMO CC[C@@H]1[C@H]2OC(=O)[C@H](C)[C@H]2[C@@H]2C[C@@H]([C@H]3C[C@@H](C)C(=O)O3)[N@H+]3CCCC[C@@H]1[C@@H]23 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3.036 1 0 GGAFMO CCN(CC)C(=O)c1ccc([C@H](c2ccccc2)[NH+]2CCN(C(C)=O)CC2)cc1 ZINC000013814234 221290564 /nfs/dbraw/zinc/29/05/64/221290564.db2.gz NZDDYXVQIGPPAR-QHCPKHFHSA-N 1 1 393.531 3.422 1 0 GGAFMO CCN(CC)C(=O)c1ccc([C@@H](c2ccccc2)[NH+]2CCN(C(C)=O)CC2)cc1 ZINC000013814237 221290744 /nfs/dbraw/zinc/29/07/44/221290744.db2.gz NZDDYXVQIGPPAR-HSZRJFAPSA-N 1 1 393.531 3.422 1 0 GGAFMO O=c1[nH]c2c(c3nc(-c4ccc(F)cc4)nn31)C[N@@H+](Cc1ccccc1)CC2 ZINC000013824552 221290752 /nfs/dbraw/zinc/29/07/52/221290752.db2.gz RDWSNDFBNJHKMK-UHFFFAOYSA-N 1 1 375.407 3.194 1 0 GGAFMO O=c1[nH]c2c(c3nc(-c4ccc(F)cc4)nn31)C[N@H+](Cc1ccccc1)CC2 ZINC000013824552 221290757 /nfs/dbraw/zinc/29/07/57/221290757.db2.gz RDWSNDFBNJHKMK-UHFFFAOYSA-N 1 1 375.407 3.194 1 0 GGAFMO COC(=O)c1ccc2c(c1)n[nH]c2-c1cc2cc(C[NH+]3CCOCC3)ccc2[nH]1 ZINC000014949229 221319422 /nfs/dbraw/zinc/31/94/22/221319422.db2.gz WSNMWYMIZKBEKA-UHFFFAOYSA-N 1 1 390.443 3.330 1 0 GGAFMO CC[C@@H]1CCCCN1c1cc[nH+]c(N2CCC(C(=O)NCc3ccco3)CC2)n1 ZINC000065239699 136161015 /nfs/dbraw/zinc/16/10/15/136161015.db2.gz WUYDLDFNENTBDW-GOSISDBHSA-N 1 1 397.523 3.371 1 0 GGAFMO C[NH+]1CCN(CC(=O)NN2c3ccccc3Sc3cc(Cl)ccc32)CC1 ZINC000066258597 136164419 /nfs/dbraw/zinc/16/44/19/136164419.db2.gz CSEGGUSEIOAOHR-UHFFFAOYSA-N 1 1 388.924 3.221 1 0 GGAFMO Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CC[N@@H+](CCc1ccccc1)C3 ZINC000084466209 136174912 /nfs/dbraw/zinc/17/49/12/136174912.db2.gz SQJZPVCNOWLFPM-UHFFFAOYSA-N 1 1 376.508 3.131 1 0 GGAFMO Nc1n[nH]c2nc(N3CCCCC3)c3c(c12)CC[N@H+](CCc1ccccc1)C3 ZINC000084466209 136174913 /nfs/dbraw/zinc/17/49/13/136174913.db2.gz SQJZPVCNOWLFPM-UHFFFAOYSA-N 1 1 376.508 3.131 1 0 GGAFMO Cc1cc2ncn(-c3nccc(N4CC[NH+](Cc5ccncc5)CC4)n3)c2cc1C ZINC000084733771 136175170 /nfs/dbraw/zinc/17/51/70/136175170.db2.gz CDXUBALAUXLKKV-UHFFFAOYSA-N 1 1 399.502 3.150 1 0 GGAFMO O=C(Nc1cccnn1)N1CCN(c2cc[nH+]c(-c3ccc(F)cc3F)c2)CC1 ZINC000103267355 136191071 /nfs/dbraw/zinc/19/10/71/136191071.db2.gz WAAXNSQPUKLPGL-UHFFFAOYSA-N 1 1 396.401 3.171 1 0 GGAFMO COc1ccc2c(c1O)[C@@]13CC[N@@H+](C)[C@@H](C2)[C@H]1Cc1nc2ccccc2nc1C3 ZINC000059101704 222056054 /nfs/dbraw/zinc/05/60/54/222056054.db2.gz VLSHFGLUPAUHAU-ZNSVGSLASA-N 1 1 387.483 3.257 1 0 GGAFMO COc1ccc([C@H](C(=O)NC2CCCCC2)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000059888542 222057282 /nfs/dbraw/zinc/05/72/82/222057282.db2.gz RAOHKEJBOQABAB-HXUWFJFHSA-N 1 1 388.508 3.024 3 0 GGAFMO COc1ccc([C@@H](C(=O)NC2CCCCC2)[NH+]2CCC3(CC2)OCCO3)cc1 ZINC000059888541 222058602 /nfs/dbraw/zinc/05/86/02/222058602.db2.gz RAOHKEJBOQABAB-FQEVSTJZSA-N 1 1 388.508 3.024 3 0 GGAFMO CCN(CC)c1c(C)[nH+]c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn21 ZINC000061904170 222062592 /nfs/dbraw/zinc/06/25/92/222062592.db2.gz ORKUTYWBHHTSNI-UHFFFAOYSA-N 1 1 380.448 3.148 3 0 GGAFMO CC(=O)N1CCc2cc(NC(=O)[C@@]3(C)CC[N@@H+]3CCc3ccccc3)ccc21 ZINC000061895458 222063349 /nfs/dbraw/zinc/06/33/49/222063349.db2.gz BTKNVWRBPIHKLF-HSZRJFAPSA-N 1 1 377.488 3.241 3 0 GGAFMO CC(=O)N1CCc2cc(NC(=O)[C@@]3(C)CC[N@H+]3CCc3ccccc3)ccc21 ZINC000061895458 222063351 /nfs/dbraw/zinc/06/33/51/222063351.db2.gz BTKNVWRBPIHKLF-HSZRJFAPSA-N 1 1 377.488 3.241 3 0 GGAFMO C[N@H+]1CCc2c(n(-c3ccc(CN4CCCC4=O)cc3)nc2C(F)(F)F)C1 ZINC000066101802 222137422 /nfs/dbraw/zinc/13/74/22/222137422.db2.gz ZIPGXLPLMWBESM-UHFFFAOYSA-N 1 1 378.398 3.001 1 0 GGAFMO Cc1cc(=O)[nH]c(C2=[NH+][C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)c1 ZINC000071295953 222180749 /nfs/dbraw/zinc/18/07/49/222180749.db2.gz SKKXVLCKZZMTFO-ZSEKCTLFSA-N 1 1 380.398 3.039 1 0 GGAFMO Cn1c2ccc(C(=O)N3CCCCC3)cc2c2c1CC[N@@H+](C1CCOCC1)C2 ZINC000082154194 222310122 /nfs/dbraw/zinc/31/01/22/222310122.db2.gz AWPMNXJSXFCGSV-UHFFFAOYSA-N 1 1 381.520 3.342 1 0 GGAFMO Cc1c(=O)c2ccccc2[nH]c1-c1ccc(OCC[NH+]2CCN(C)CC2)cc1 ZINC000084652818 222320096 /nfs/dbraw/zinc/32/00/96/222320096.db2.gz PWVOIZSOIXOBCQ-UHFFFAOYSA-N 1 1 377.488 3.130 1 0 GGAFMO O=C(Nc1ccc(Cl)cc1)N1CCN(C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084709001 222320616 /nfs/dbraw/zinc/32/06/16/222320616.db2.gz BODDKEARCIYMET-INIZCTEOSA-N 1 1 376.932 3.364 1 0 GGAFMO C[N@H+]1CCC[C@@H](Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)C1 ZINC000084724174 222321332 /nfs/dbraw/zinc/32/13/32/222321332.db2.gz HNXYPVWPNANYAO-JTQLQIEISA-N 1 1 376.254 3.316 1 0 GGAFMO CCCCNC(=O)c1cc(NC(=O)C[NH+]2CCCCC2)ccc1OC(C)C ZINC000084710140 222321629 /nfs/dbraw/zinc/32/16/29/222321629.db2.gz SMAFEWOWICICGD-UHFFFAOYSA-N 1 1 375.513 3.428 1 0 GGAFMO C[N@H+]1CCC[C@H](Cc2nc3c4cc(Br)ccc4oc3c(=O)[nH]2)C1 ZINC000084724170 222322020 /nfs/dbraw/zinc/32/20/20/222322020.db2.gz HNXYPVWPNANYAO-SNVBAGLBSA-N 1 1 376.254 3.316 1 0 GGAFMO Cc1nc2ccc(C[N@H+]3CC[C@H](O)C3)cc2n2c1nnc2-c1ccccc1Cl ZINC000095594433 222357869 /nfs/dbraw/zinc/35/78/69/222357869.db2.gz JLLMMQQXVRIGOZ-HNNXBMFYSA-N 1 1 393.878 3.473 1 0 GGAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1cccc(I)c1)[N@H+]2C ZINC000165884540 222532379 /nfs/dbraw/zinc/53/23/79/222532379.db2.gz XUBVUMLIQBPHGD-KBXIAJHMSA-N 1 1 385.245 3.031 1 0 GGAFMO CC(=O)O[C@H](CC[NH+]1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)cc1 ZINC000053243555 534779045 /nfs/dbraw/zinc/77/90/45/534779045.db2.gz VFRYLCSHCSOMFC-OAQYLSRUSA-N 1 1 384.451 3.152 1 0 GGAFMO CC(=O)c1cc(C)ccc1OC[C@H](O)C[NH+]1CCN(c2ccc(C)cc2)CC1 ZINC000096941816 534817924 /nfs/dbraw/zinc/81/79/24/534817924.db2.gz YBEZEPWCPZYGMO-OAQYLSRUSA-N 1 1 382.504 3.068 1 0 GGAFMO CC(C)N1C(=O)COc2cc(C[NH+]3CCN(c4ccc(F)cc4)CC3)ccc21 ZINC000103249218 535128987 /nfs/dbraw/zinc/12/89/87/535128987.db2.gz KSVUHIVFVBDKHK-UHFFFAOYSA-N 1 1 383.467 3.282 1 0 GGAFMO CC[N@H+]1CC[C@]2(c3cccc(O)c3)Cc3[nH]c(C(=O)N(C)C)c(C)c3C[C@H]2C1 ZINC000003810483 204020238 /nfs/dbraw/zinc/02/02/38/204020238.db2.gz NUVXFIRXXODNLS-GAJHUEQPSA-N 1 1 381.520 3.109 1 0 GGAFMO O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1c2c([nH+]c3c1CCC3)CCC2 ZINC000003959204 204022183 /nfs/dbraw/zinc/02/21/83/204022183.db2.gz MNYCQZJYUZVVBN-UHFFFAOYSA-N 1 1 389.455 3.074 3 0 GGAFMO COc1ccccc1C[N@H+]1CCCC2(CCN(C(=O)c3csnn3)CC2)C1 ZINC000003956156 204023002 /nfs/dbraw/zinc/02/30/02/204023002.db2.gz ZKIOQDRBLXBNPW-UHFFFAOYSA-N 1 1 386.521 3.065 1 0 GGAFMO COc1ccccc1C[N@H+]1CCCC2(CCN(C(=O)c3cnccn3)CC2)C1 ZINC000003955881 204023224 /nfs/dbraw/zinc/02/32/24/204023224.db2.gz NBJHTHUPLJOXMP-UHFFFAOYSA-N 1 1 380.492 3.004 1 0 GGAFMO COc1ccccc1C[N@H+]1CC[C@]2(C1)CCCN(C(=O)c1c(C)noc1C)C2 ZINC000004238075 204034783 /nfs/dbraw/zinc/03/47/83/204034783.db2.gz UQTBKSWZOXOTSS-QFIPXVFZSA-N 1 1 383.492 3.428 1 0 GGAFMO Cc1cccc(C)c1NC(=O)NC1(C(=O)N2CC[N@H+]3CCC[C@@H]3C2)CCCCC1 ZINC000004982214 204099750 /nfs/dbraw/zinc/09/97/50/204099750.db2.gz PGWKOKLUPUBLHE-LJQANCHMSA-N 1 1 398.551 3.434 3 0 GGAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(I)cc1)[N@H+]2C ZINC000006482445 204179800 /nfs/dbraw/zinc/17/98/00/204179800.db2.gz SIIICDNNMDMWCI-KBXIAJHMSA-N 1 1 385.245 3.031 1 0 GGAFMO CC(C)n1cc2c3c1cccc3[C@@H]1C[C@@H](C(=O)O[C@H](C)[C@H](C)O)C[N@H+](C)[C@@H]1C2 ZINC000009224243 204303558 /nfs/dbraw/zinc/30/35/58/204303558.db2.gz JQYLIGHHVGCTPR-COVSOMHOSA-N 1 1 384.520 3.495 1 0 GGAFMO COc1cccc(CN2CCC[C@@]3(CC[N@@H+](Cc4ccccn4)C3)C2=O)c1OC ZINC000011821231 204355805 /nfs/dbraw/zinc/35/58/05/204355805.db2.gz SIIYHYBXCTXFAJ-QHCPKHFHSA-N 1 1 395.503 3.114 1 0 GGAFMO CCOc1ccc2nc(N3CCC[N@@H+](Cc4ccncc4)CC3)nc(C)c2c1 ZINC000011913479 204360751 /nfs/dbraw/zinc/36/07/51/204360751.db2.gz HUHJVCFVWBEKLO-UHFFFAOYSA-N 1 1 377.492 3.444 1 0 GGAFMO c1cc(C[N@H+]2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)n(-c2ncccn2)c1 ZINC000012306623 204392363 /nfs/dbraw/zinc/39/23/63/204392363.db2.gz XRPWSSFFWDZDBF-QGZVFWFLSA-N 1 1 377.448 3.073 1 0 GGAFMO Cc1ccc(-n2nccn2)c(C[N@H+]2CCCN(c3ncc4ccccc4n3)CC2)c1 ZINC000040395461 205064322 /nfs/dbraw/zinc/06/43/22/205064322.db2.gz MBKVGBNMRHFEES-UHFFFAOYSA-N 1 1 399.502 3.231 1 0 GGAFMO CCC(CC)n1cc2c3c1cccc3[C@H]1C[C@H](C(=O)OCCO)C[N@@H+](C)[C@@H]1C2 ZINC000040812819 205072803 /nfs/dbraw/zinc/07/28/03/205072803.db2.gz ZKBHIGHGJUAMPK-LDQXTDLNSA-N 1 1 384.520 3.498 1 0 GGAFMO Cc1[nH+]c2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(-n3ccccc3=O)cn2c1C ZINC000040976651 205076968 /nfs/dbraw/zinc/07/69/68/205076968.db2.gz YPDJKJWWTFDCSB-UNMCSNQZSA-N 1 1 386.455 3.172 1 0 GGAFMO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1cccc(I)c1)[N@H+]2C ZINC000056727967 205151952 /nfs/dbraw/zinc/15/19/52/205151952.db2.gz XUBVUMLIQBPHGD-APIJFGDWSA-N 1 1 385.245 3.031 1 0 GGAFMO C[N@H+]1CC[C@@H](Oc2ccc(-n3ccc(OCc4ccccc4)cc3=O)cc2)C1 ZINC000066251602 205240763 /nfs/dbraw/zinc/24/07/63/205240763.db2.gz UULNBRJDGOKKRC-JOCHJYFZSA-N 1 1 376.456 3.499 1 0 GGAFMO Cc1ccc(C2=[NH+][C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)[nH]c1=O ZINC000071295668 205281235 /nfs/dbraw/zinc/28/12/35/205281235.db2.gz SEMWMDKBYYETPU-ZSEKCTLFSA-N 1 1 380.398 3.039 1 0 GGAFMO CC(=O)NC1CC[NH+]([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072101957 205303889 /nfs/dbraw/zinc/30/38/89/205303889.db2.gz MBEIZNDGBZMXCT-SFHVURJKSA-N 1 1 378.398 3.185 1 0 GGAFMO COc1ccc(S(=O)(=O)c2ccc3[nH]nc(C4CC[NH+](C)CC4)c3c2)cc1 ZINC000071281359 205279710 /nfs/dbraw/zinc/27/97/10/205279710.db2.gz NRMBZJFZSSLVQR-UHFFFAOYSA-N 1 1 385.489 3.214 1 0 GGAFMO O=C(Nc1ccccc1Cl)N1CCN(C[C@@H]2CCC[N@H+](C3CC3)C2)CC1 ZINC000084713577 205399166 /nfs/dbraw/zinc/39/91/66/205399166.db2.gz TWKNCTJLUAFJMA-INIZCTEOSA-N 1 1 376.932 3.364 1 0 GGAFMO CC[N@@H+](CCCNC(=O)C[C@H]1Oc2ccc(C)cc2NC1=O)Cc1ccccc1 ZINC000005069924 220824430 /nfs/dbraw/zinc/82/44/30/220824430.db2.gz PDUSSOKKNZJREL-OAQYLSRUSA-N 1 1 395.503 3.113 3 0 GGAFMO Cc1nn(-c2ccccc2)c2cc(N3CCC([NH+]4CCNCC4)CC3)ccc12 ZINC000072177197 136167579 /nfs/dbraw/zinc/16/75/79/136167579.db2.gz LFFBXLJPLWVFOQ-UHFFFAOYSA-N 1 1 375.520 3.208 1 0 GGAFMO O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)[N@H+]2CC1CCCC1 ZINC000095893442 136182436 /nfs/dbraw/zinc/18/24/36/136182436.db2.gz GTTYHYNLUWOOHE-FSSWDIPSSA-N 1 1 377.488 3.061 1 0 GGAFMO O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)[N@@H+]2CC1CCCC1 ZINC000095893442 136182437 /nfs/dbraw/zinc/18/24/37/136182437.db2.gz GTTYHYNLUWOOHE-FSSWDIPSSA-N 1 1 377.488 3.061 1 0 GGAFMO Cn1cnc(-c2ccc3c(c2)[C@@H](N2CC[NH+](C)CC2)Cc2ccccc2S3)n1 ZINC000064540604 222072647 /nfs/dbraw/zinc/07/26/47/222072647.db2.gz VKHDCWQCGOAHKV-IBGZPJMESA-N 1 1 391.544 3.478 1 0 GGAFMO CCCC[C@@]12[C@H]3CC[N@@H+]1[C@H]1C[C@@H]2O[C@@]32O/C(=C3/OC(=O)C(C)=C3OC)[C@@H](C)[C@H]12 ZINC000070454848 560048112 /nfs/dbraw/zinc/04/81/12/560048112.db2.gz DTVYAHOULQCSMS-AWXODLJESA-N 1 1 387.476 3.090 1 0 biogenic,in-vitro GGAFMO O=C(/C=C/c1ccccc1)O[C@@H]1CC[N@H+]2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 ZINC000014487457 560221791 /nfs/dbraw/zinc/22/17/91/560221791.db2.gz PUFYZCKVLOYPHL-RDEAYVQJSA-N 1 1 394.515 3.107 1 0 in-vitro GGAFMO O=C(/C=C\c1ccccc1)O[C@@H]1CC[N@H+]2C[C@@H]3C[C@@H](CN4C(=O)CCC[C@H]34)[C@@H]2C1 ZINC000014487459 560221804 /nfs/dbraw/zinc/22/18/04/560221804.db2.gz PUFYZCKVLOYPHL-CPWGXCQKSA-N 1 1 394.515 3.107 1 0 in-vitro GGAFMO O[C@H](COc1ccc(Cl)cc1)C[NH+]1CCN(Cc2ccccc2F)CC1 ZINC000057949852 1407760614 /nfs/dbraw/zinc/76/06/14/1407760614.db2.gz CHFIGLMVTJTJGU-SFHVURJKSA-N 1 1 378.875 3.037 1 0 GGAFMO O[C@@H](COc1ccc(Cl)cc1)C[NH+]1CCN(Cc2ccccc2F)CC1 ZINC000057949856 1407760759 /nfs/dbraw/zinc/76/07/59/1407760759.db2.gz CHFIGLMVTJTJGU-GOSISDBHSA-N 1 1 378.875 3.037 1 0 GGAFMO C/C=C1/C[N@H+]2CC[C@@]34Cc5cc(O)ccc5[C@H](C)[C@]35OC[C@@]4(C(C)=O)[C@H]1C[C@H]25 ZINC000095486301 291123777 /nfs/dbraw/zinc/12/37/77/291123777.db2.gz OUFAVWSSJDRCBJ-IRYFOXHNSA-N 1 1 379.500 3.437 1 0 biogenic,in-vitro GGAFMO O=c1[nH]c(-c2cccc(C[N@H+]3CCC[C@@H](Cn4ccnc4)C3)c2)nc2c1CCC2 ZINC000023399070 206251570 /nfs/dbraw/zinc/25/15/70/206251570.db2.gz YGSUCCTWAIHDMN-GOSISDBHSA-N 1 1 389.503 3.034 1 0 GGAFMO COc1ccc(Br)c(CC[N@@H+](C)C[C@H](C)O)c1Br ZINC000013407395 206262206 /nfs/dbraw/zinc/26/22/06/206262206.db2.gz FRNQKTWFKZWERX-VIFPVBQESA-N 1 1 381.108 3.075 1 0 GGAFMO COc1cc2c(cc1OC)[C@H](C[NH+]1CCN(c3ccccc3C)CC1)OCC2 ZINC000027883969 206302769 /nfs/dbraw/zinc/30/27/69/206302769.db2.gz ASJPZIIKIPIQGG-QHCPKHFHSA-N 1 1 382.504 3.448 1 0 GGAFMO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(I)cc1)[N@H+]2C ZINC000000598412 206307627 /nfs/dbraw/zinc/30/76/27/206307627.db2.gz SIIICDNNMDMWCI-BYNSBNAKSA-N 1 1 385.245 3.031 1 0 GGAFMO CCN1c2ccccc2CC[C@@H](N2CC[NH+](Cc3ccc(C)cc3)CC2)C1=O ZINC000026248921 207311598 /nfs/dbraw/zinc/31/15/98/207311598.db2.gz IFFCYSLODLRHJM-HSZRJFAPSA-N 1 1 377.532 3.481 1 0 GGAFMO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1c1cccc(I)c1)[N@H+]2C ZINC000026259313 207311697 /nfs/dbraw/zinc/31/16/97/207311697.db2.gz XUBVUMLIQBPHGD-GBJTYRQASA-N 1 1 385.245 3.031 1 0 GGAFMO CC[NH+]1CCN(C(=O)C2(NC(=O)Nc3ccccc3Cl)CCCCC2)CC1 ZINC000026440025 207314300 /nfs/dbraw/zinc/31/43/00/207314300.db2.gz JQWLXGDWDALJFN-UHFFFAOYSA-N 1 1 392.931 3.329 3 0 GGAFMO C[NH+]1CCN(C2=Nc3cc(F)ccc3Nc3nn(Cc4ccccc4)cc32)CC1 ZINC000026573919 207316819 /nfs/dbraw/zinc/31/68/19/207316819.db2.gz QKQSKLHSYVEDTO-UHFFFAOYSA-N 1 1 390.466 3.453 1 0 GGAFMO COc1cc2c(cc1OC)[C@@H](C[NH+]1CCN(c3ccc(F)cc3)CC1)OCC2 ZINC000027901560 207331253 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397.515 3.219 1 0 GGAFMO Cc1cc2c(cc1Cl)N(C(=O)C[NH+](C)C)c1ccccc1N(C)S2(=O)=O ZINC000028766452 207347624 /nfs/dbraw/zinc/34/76/24/207347624.db2.gz PUKVJAUSTMVJLS-UHFFFAOYSA-N 1 1 393.896 3.013 1 0 GGAFMO Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[N@@H+](Cc2cccc3[nH]ccc32)C1 ZINC000028959586 207352442 /nfs/dbraw/zinc/35/24/42/207352442.db2.gz DKNIFVZWIFYROA-QGZVFWFLSA-N 1 1 387.480 3.168 1 0 GGAFMO O=c1c2cn(CC[NH+]3CCOCC3)c3ccccc3c-2nn1C1CCCCC1 ZINC000028962239 207354192 /nfs/dbraw/zinc/35/41/92/207354192.db2.gz QSWXXDOVOXZHMU-UHFFFAOYSA-N 1 1 380.492 3.140 1 0 GGAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@H+]2Cc1ccccc1 ZINC000029224261 207357680 /nfs/dbraw/zinc/35/76/80/207357680.db2.gz XYKATAPFAYNVFX-IVAOSVALSA-N 1 1 379.456 3.438 1 0 GGAFMO COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@H+]2Cc1ccccc1 ZINC000029224256 207358017 /nfs/dbraw/zinc/35/80/17/207358017.db2.gz XYKATAPFAYNVFX-ANULTFPQSA-N 1 1 379.456 3.438 1 0 GGAFMO 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ZINC000095559179 211277216 /nfs/dbraw/zinc/27/72/16/211277216.db2.gz QVHGWUIJZNMNKE-UBFVSLLYSA-N 1 1 386.495 3.277 1 0 GGAFMO C[N@H+]1CC[C@]23Cc4nc5cccc(F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095558741 211276765 /nfs/dbraw/zinc/27/67/65/211276765.db2.gz XWCKVNXAIDYQAF-WXFUMESZSA-N 1 1 390.458 3.107 1 0 GGAFMO C[N@H+]1CC[C@]23Cc4nc5cc(F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095559612 211276639 /nfs/dbraw/zinc/27/66/39/211276639.db2.gz HBJVMWWOGZBGDL-WXFUMESZSA-N 1 1 390.458 3.107 1 0 GGAFMO C[NH2+]Cc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1 ZINC000072176791 211081264 /nfs/dbraw/zinc/08/12/64/211081264.db2.gz NQGGTCWEGRNQNW-UHFFFAOYSA-N 1 1 385.431 3.291 1 0 GGAFMO C[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5ccc(OC)cc5[nH]4)c3c2)c1 ZINC000072176791 211081268 /nfs/dbraw/zinc/08/12/68/211081268.db2.gz NQGGTCWEGRNQNW-UHFFFAOYSA-N 1 1 385.431 3.291 1 0 GGAFMO CC(=O)N1CCN(c2nc(NC(c3ccccc3)c3ccccc3)cc[nH+]2)CC1 ZINC000072139892 211073257 /nfs/dbraw/zinc/07/32/57/211073257.db2.gz CCGCMKRPCWRKHM-UHFFFAOYSA-N 1 1 387.487 3.347 1 0 GGAFMO CCN1CC[NH+](Cc2ccc3c(ccn3S(=O)(=O)c3ccc(C)cc3)c2)CC1 ZINC000071296082 211044525 /nfs/dbraw/zinc/04/45/25/211044525.db2.gz TXSDZIHHMISWFV-UHFFFAOYSA-N 1 1 397.544 3.324 1 0 GGAFMO CCOC(=O)C1=C(O)C[C@]23CC[N@@H+](CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3C1 ZINC000028098143 210520254 /nfs/dbraw/zinc/52/02/54/210520254.db2.gz OMQFDHLDCXPTBM-LOCCHRAXSA-N 1 1 397.515 3.132 1 0 GGAFMO Cc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CC[N@H+]3CCC[C@@H]3C2)cc1 ZINC000020098555 210316955 /nfs/dbraw/zinc/31/69/55/210316955.db2.gz LGHNSILAIFKICR-RTWAWAEBSA-N 1 1 380.540 3.356 3 0 GGAFMO O=C(c1cccc(C[N@@H+]2CCN3c4ccccc4OC[C@@H]3C2)c1)N1CCCCC1 ZINC000058525462 136155513 /nfs/dbraw/zinc/15/55/13/136155513.db2.gz MLQBZMDETHZBJW-NRFANRHFSA-N 1 1 391.515 3.396 1 0 GGAFMO O=C(c1cccc(C[N@H+]2CCN3c4ccccc4OC[C@@H]3C2)c1)N1CCCCC1 ZINC000058525462 136155514 /nfs/dbraw/zinc/15/55/14/136155514.db2.gz MLQBZMDETHZBJW-NRFANRHFSA-N 1 1 391.515 3.396 1 0 GGAFMO CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H]2C[C@@H]([C@@H]3C[C@H](C)C(=O)O3)[N@H+]3CCCC[C@H]1[C@@H]23 ZINC000008035501 221025322 /nfs/dbraw/zinc/02/53/22/221025322.db2.gz GYOGHROCTSEKDY-WLFKMKKCSA-N 1 1 375.509 3.015 1 0 GGAFMO COc1cccc(CN2CCC[C@]3(CC[N@@H+](Cc4ccccn4)C3)C2=O)c1OC ZINC000011821232 221128930 /nfs/dbraw/zinc/12/89/30/221128930.db2.gz SIIYHYBXCTXFAJ-HSZRJFAPSA-N 1 1 395.503 3.114 1 0 GGAFMO COc1cc(C[N@H+]2CCC[C@@](CO)(Cc3ccc(F)cc3)C2)cc2c1OCO2 ZINC000012074726 221148420 /nfs/dbraw/zinc/14/84/20/221148420.db2.gz NIRBJFVSVXBYNH-JOCHJYFZSA-N 1 1 387.451 3.380 1 0 GGAFMO c1cc(C[N@H+]2CCC[C@H](Nc3ccc4c(c3)OCO4)C2)n(-c2ncccn2)c1 ZINC000012306624 221179616 /nfs/dbraw/zinc/17/96/16/221179616.db2.gz XRPWSSFFWDZDBF-KRWDZBQOSA-N 1 1 377.448 3.073 1 0 GGAFMO O=C(NCCC[N@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1 ZINC000013443402 221267521 /nfs/dbraw/zinc/26/75/21/221267521.db2.gz XLTOWXXETIFXGN-NHCUHLMSSA-N 1 1 379.479 3.180 1 0 GGAFMO Cc1ccc(N2CC[NH+](CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c(C)c1 ZINC000013560117 221273371 /nfs/dbraw/zinc/27/33/71/221273371.db2.gz JERWIURWZNDAMC-UHFFFAOYSA-N 1 1 383.536 3.135 1 0 GGAFMO O=c1[nH]c2c(c3nc(-c4cccc(F)c4)nn31)C[N@@H+](Cc1ccccc1)CC2 ZINC000013824550 221290691 /nfs/dbraw/zinc/29/06/91/221290691.db2.gz WUKVSTGJOFKZNZ-UHFFFAOYSA-N 1 1 375.407 3.194 1 0 GGAFMO O=c1[nH]c2c(c3nc(-c4cccc(F)c4)nn31)C[N@H+](Cc1ccccc1)CC2 ZINC000013824550 221290694 /nfs/dbraw/zinc/29/06/94/221290694.db2.gz WUKVSTGJOFKZNZ-UHFFFAOYSA-N 1 1 375.407 3.194 1 0 GGAFMO COc1ccc([C@H](CC[NH+]2CCOCC2)c2c(O)cc(OC)cc2OC)cc1 ZINC000013661584 221279739 /nfs/dbraw/zinc/27/97/39/221279739.db2.gz NHACQECAFIZZLB-IBGZPJMESA-N 1 1 387.476 3.272 3 0 GGAFMO O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)[N@H+]2CC1CCCC1 ZINC000095893439 136182486 /nfs/dbraw/zinc/18/24/86/136182486.db2.gz GTTYHYNLUWOOHE-VSKRKVRLSA-N 1 1 377.488 3.061 1 0 GGAFMO O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)[N@@H+]2CC1CCCC1 ZINC000095893439 136182487 /nfs/dbraw/zinc/18/24/87/136182487.db2.gz GTTYHYNLUWOOHE-VSKRKVRLSA-N 1 1 377.488 3.061 1 0 GGAFMO C[C@@H]1CN(c2[nH+]cccc2N)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1 ZINC000096316656 136186332 /nfs/dbraw/zinc/18/63/32/136186332.db2.gz IQEKKNIHTWIEQT-PHIMTYICSA-N 1 1 394.306 3.292 1 0 GGAFMO O=c1ccc(-c2ccc(Cl)cc2)nn1CC[NH+]1CCN(c2ccccc2)CC1 ZINC000098085575 136189013 /nfs/dbraw/zinc/18/90/13/136189013.db2.gz BPHJAVDYWBHSET-UHFFFAOYSA-N 1 1 394.906 3.386 1 0 GGAFMO CSC1=Nc2ccccc2C2=N[C@H](C[NH+]3CCN(c4ccccc4)CC3)CN21 ZINC000100740197 136189284 /nfs/dbraw/zinc/18/92/84/136189284.db2.gz PLRBHBBTDYEFEG-QGZVFWFLSA-N 1 1 391.544 3.304 1 0 GGAFMO O=C1Cc2cc(CC[NH+]3CCN(c4nsc5ccccc54)CC3)c(F)cc2N1 ZINC000029252118 221692762 /nfs/dbraw/zinc/69/27/62/221692762.db2.gz UATKEUZQSUHYAC-UHFFFAOYSA-N 1 1 396.491 3.295 1 0 GGAFMO CC(=O)N1CCc2cc(NC(=O)[C@]3(C)CC[N@@H+]3CCc3ccccc3)ccc21 ZINC000061895457 222063198 /nfs/dbraw/zinc/06/31/98/222063198.db2.gz BTKNVWRBPIHKLF-QHCPKHFHSA-N 1 1 377.488 3.241 3 0 GGAFMO CC(=O)N1CCc2cc(NC(=O)[C@]3(C)CC[N@H+]3CCc3ccccc3)ccc21 ZINC000061895457 222063201 /nfs/dbraw/zinc/06/32/01/222063201.db2.gz BTKNVWRBPIHKLF-QHCPKHFHSA-N 1 1 377.488 3.241 3 0 GGAFMO [NH3+]Cc1nc[nH]c1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066058814 222136622 /nfs/dbraw/zinc/13/66/22/222136622.db2.gz CYTAUOCBKIGKQV-HXUWFJFHSA-N 1 1 387.491 3.220 1 0 GGAFMO COc1cc2c(cc1OC)C[N@@H+](CCCN1CCc3ccccc3C1=O)CC2 ZINC000072106079 222205439 /nfs/dbraw/zinc/20/54/39/222205439.db2.gz SCOJHGYGZOUAPK-UHFFFAOYSA-N 1 1 380.488 3.151 1 0 GGAFMO CC[NH+]1CCN(CC(=O)Nc2ccc3nc(-c4ccc(C)cc4)[nH]c3c2)CC1 ZINC000072107446 222206034 /nfs/dbraw/zinc/20/60/34/222206034.db2.gz MZLNECVPMZOJAK-UHFFFAOYSA-N 1 1 377.492 3.114 1 0 GGAFMO C[NH+]1CC2(C1)CNC(=O)c1c3c(oc12)-c1cc(-c2cccc(F)c2)ncc1CC3 ZINC000072110251 222207635 /nfs/dbraw/zinc/20/76/35/222207635.db2.gz DQUDFEQAGMVDDO-UHFFFAOYSA-N 1 1 389.430 3.173 1 0 GGAFMO CC[NH+](CC)CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 ZINC000073240360 222268587 /nfs/dbraw/zinc/26/85/87/222268587.db2.gz ZRULQYQOFNOCQL-UHFFFAOYSA-N 1 1 389.455 3.218 1 0 GGAFMO Cc1ccc2nc3c(cc2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)cc4[C@@]1(CC[N@@H+]2C)C3 ZINC000095560457 222354890 /nfs/dbraw/zinc/35/48/90/222354890.db2.gz STXMPCQYFSHTAD-UBFVSLLYSA-N 1 1 386.495 3.277 1 0 GGAFMO COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@@H]([NH3+])c3cccc(Cl)c3)nc12 ZINC000095590036 222358202 /nfs/dbraw/zinc/35/82/02/222358202.db2.gz GVOJSDSHNFLVIW-INIZCTEOSA-N 1 1 381.823 3.023 1 0 GGAFMO C[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2C[N@H+](CC3Cc4ccccc4C3)C[C@@H]21 ZINC000101473507 222472814 /nfs/dbraw/zinc/47/28/14/222472814.db2.gz BEMUQWSSIWHWCT-JKHIJQBDSA-N 1 1 396.556 3.292 1 0 GGAFMO O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCC[N@H+]1CCc2ccccc2C1 ZINC000103172560 222490916 /nfs/dbraw/zinc/49/09/16/222490916.db2.gz GGQWIHGMJUWMCM-XMMPIXPASA-N 1 1 389.499 3.218 1 0 GGAFMO [NH2+]=C1COC[C@](c2cccc(NC(=O)c3ccc(Cl)cn3)c2)(C(F)(F)F)N1 ZINC000117498638 222521986 /nfs/dbraw/zinc/52/19/86/222521986.db2.gz KBYCQYPXPIXAHW-INIZCTEOSA-N 1 1 398.772 3.132 1 0 GGAFMO C[N@H+]1C/C=C/COC[C@@H]2CCCN(C2)c2ccnc(n2)Nc2cccc(c2)C1 ZINC000084705547 536328650 /nfs/dbraw/zinc/32/86/50/536328650.db2.gz LNYUDKNXQXNIDZ-LSTKMXGYSA-N 1 1 379.508 3.455 1 0 GGAFMO C[N@H+]1CCC[C@H](Oc2cccc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)c(N)c32)C1 ZINC000040430976 581099854 /nfs/dbraw/zinc/09/98/54/581099854.db2.gz CTUHJNJXPMROFF-ZDUSSCGKSA-N 1 1 389.459 3.127 1 0 GGAFMO O=c1[nH]c(=O)n(CCCC[N@@H+]2CC=C(c3ccccc3)CC2)c2cccc(F)c12 ZINC000006579056 581101230 /nfs/dbraw/zinc/10/12/30/581101230.db2.gz PNPFDRCIGCUCMN-UHFFFAOYSA-N 1 1 393.462 3.398 1 0 in-vivo GGAFMO