smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)S(=O)(=O)N[C@@H]1CC[N@H+](Cc2c[nH]nc2-c2ccccc2)C[C@H]1O ZINC000426489440 231227360 /nfs/dbraw/zinc/22/73/60/231227360.db2.gz YKHFBMWFUYPGTD-HZPDHXFCSA-N 1 1 379.486 0.408 50 0 GCAAMO CN(C)S(=O)(=O)N[C@@H]1CC[N@@H+](Cc2c[nH]nc2-c2ccccc2)C[C@H]1O ZINC000426489440 231227364 /nfs/dbraw/zinc/22/73/64/231227364.db2.gz YKHFBMWFUYPGTD-HZPDHXFCSA-N 1 1 379.486 0.408 50 0 GCAAMO O=C(c1coc(CN2CC[NH+](Cc3ccccc3)CC2)n1)N1CCNC(=O)CC1 ZINC000019228341 210233895 /nfs/dbraw/zinc/23/38/95/210233895.db2.gz FVPOZRURBGAVSP-UHFFFAOYSA-N 1 1 397.479 0.955 50 0 GCAAMO C[N@@H+]1CCN(C(=O)Cn2nnnc2CN2CCOCC2)C[C@@H]1c1ccccc1 ZINC000019228853 210232372 /nfs/dbraw/zinc/23/23/72/210232372.db2.gz QTPYCXAZFTYZSF-QGZVFWFLSA-N 1 1 385.472 0.021 50 0 GCAAMO C[N@H+]1CCN(C(=O)Cn2nnnc2CN2CCOCC2)C[C@@H]1c1ccccc1 ZINC000019228853 210232375 /nfs/dbraw/zinc/23/23/75/210232375.db2.gz QTPYCXAZFTYZSF-QGZVFWFLSA-N 1 1 385.472 0.021 50 0 GCAAMO Cn1ncc(N2CCN(C(=O)[C@H](c3cccnc3)[NH+]3CCCC3)CC2)cc1=O ZINC000019113213 210225613 /nfs/dbraw/zinc/22/56/13/210225613.db2.gz FMJGKHNAFPDXSO-IBGZPJMESA-N 1 1 382.468 0.661 50 0 GCAAMO C[NH+]1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000016651060 210193137 /nfs/dbraw/zinc/19/31/37/210193137.db2.gz REDNWFXGPVNLCP-UHFFFAOYSA-N 1 1 381.498 0.414 50 0 GCAAMO CC(C)CN(CCS(=O)(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccccc1 ZINC000015868985 210178003 /nfs/dbraw/zinc/17/80/03/210178003.db2.gz FIZYHMLLRVACGL-UHFFFAOYSA-N 1 1 389.543 0.568 50 0 GCAAMO C[C@@H]1C[NH+](C(C)(C)CNC(=O)C2CCN(S(C)(=O)=O)CC2)C[C@@H](C)O1 ZINC000021064564 530148218 /nfs/dbraw/zinc/14/82/18/530148218.db2.gz UTXQMLADFJQYMN-ZIAGYGMSSA-N 1 1 375.535 0.662 50 0 GCAAMO Cc1csc(SCC(=O)N2C[C@H](CO)[C@H](CN3CC[NH+](C)CC3)C2)n1 ZINC000095366753 530240489 /nfs/dbraw/zinc/24/04/89/530240489.db2.gz DXQPNXVENRBMLU-HUUCEWRRSA-N 1 1 384.571 0.858 50 0 GCAAMO Cn1c2cc(Br)c(S(=O)(=O)N3CC[NH2+]CC3)cc2n(C)c1=O ZINC000237698027 530269251 /nfs/dbraw/zinc/26/92/51/530269251.db2.gz CPOPJYPBSKTYQN-UHFFFAOYSA-N 1 1 389.275 0.233 50 0 GCAAMO CNC(=O)NC(=O)C[N@@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000047262012 530401381 /nfs/dbraw/zinc/40/13/81/530401381.db2.gz FCOHNQUQJDTWJO-JTQLQIEISA-N 1 1 398.261 0.950 50 0 GCAAMO CNC(=O)NC(=O)C[N@H+]1CCC[C@H](C(=O)Nc2ccc(Br)cn2)C1 ZINC000047262012 530401382 /nfs/dbraw/zinc/40/13/82/530401382.db2.gz FCOHNQUQJDTWJO-JTQLQIEISA-N 1 1 398.261 0.950 50 0 GCAAMO CN(Cc1ccncn1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1 ZINC000014978086 210138424 /nfs/dbraw/zinc/13/84/24/210138424.db2.gz BOHLZWDNOBTHHB-LJQANCHMSA-N 1 1 379.464 0.793 50 0 GCAAMO CN(Cc1ccncn1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1 ZINC000014978086 210138428 /nfs/dbraw/zinc/13/84/28/210138428.db2.gz BOHLZWDNOBTHHB-LJQANCHMSA-N 1 1 379.464 0.793 50 0 GCAAMO COc1ccc(C(=O)NCCC[NH+]2CCOCC2)cc1S(=O)(=O)N(C)C ZINC000013941792 210096470 /nfs/dbraw/zinc/09/64/70/210096470.db2.gz XDRVDSWYUNUZPZ-UHFFFAOYSA-N 1 1 385.486 0.398 50 0 GCAAMO CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCC[NH+]1CCOCC1 ZINC000021052137 530921344 /nfs/dbraw/zinc/92/13/44/530921344.db2.gz MNUSGOJYEULXNQ-OAHLLOKOSA-N 1 1 389.543 0.890 50 0 GCAAMO COCC[N@H+]1CCC[C@@H](CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)C1 ZINC000670443603 530938505 /nfs/dbraw/zinc/93/85/05/530938505.db2.gz VYRVSTROUASKGJ-AWEZNQCLSA-N 1 1 390.527 0.727 50 0 GCAAMO Cn1c2nc(NCCC[NH+]3CCOCC3)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000013562076 210069018 /nfs/dbraw/zinc/06/90/18/210069018.db2.gz JLNIOLYXEZSQAZ-UHFFFAOYSA-N 1 1 398.467 0.606 50 0 GCAAMO Cc1ccc(Cn2c3c(nc2N2CC[NH+](C)CC2)n(C)c(=O)n(C)c3=O)cc1 ZINC000000863246 209273128 /nfs/dbraw/zinc/27/31/28/209273128.db2.gz GPRWVFCISPATTO-UHFFFAOYSA-N 1 1 382.468 0.542 50 0 GCAAMO CC[N@@H+](CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000608191 209250264 /nfs/dbraw/zinc/25/02/64/209250264.db2.gz VVUYEFBRTFASAH-UHFFFAOYSA-N 1 1 385.468 0.339 50 0 in-man GCAAMO CC(C)C(=O)N1CCn2nc(CNC(=O)CN3CCC[N@@H+](C)CC3)cc2C1 ZINC000299785281 212036379 /nfs/dbraw/zinc/03/63/79/212036379.db2.gz ZPKSECSBQAGDLR-UHFFFAOYSA-N 1 1 376.505 0.135 50 0 GCAAMO C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000004519279 204049316 /nfs/dbraw/zinc/04/93/16/204049316.db2.gz FGURUDBXPLLHRL-CYBMUJFWSA-N 1 1 399.494 0.650 50 0 GCAAMO C[NH+](C)CCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1cccs1 ZINC000004519278 204050013 /nfs/dbraw/zinc/05/00/13/204050013.db2.gz FGURUDBXPLLHRL-ZDUSSCGKSA-N 1 1 399.494 0.650 50 0 GCAAMO Cc1ccc(N2CCn3c2nnc(C(=O)NCCC[NH+]2CCOCC2)c3=O)cc1 ZINC000035353083 204171104 /nfs/dbraw/zinc/17/11/04/204171104.db2.gz WPQVSHVXMUKEPJ-UHFFFAOYSA-N 1 1 398.467 0.551 50 0 GCAAMO COCC[NH+]1CCN(C(=O)C[C@H]2C(=O)NCCN2Cc2cccs2)CC1 ZINC000011842321 204357948 /nfs/dbraw/zinc/35/79/48/204357948.db2.gz DDUFVPGPQVGDGJ-INIZCTEOSA-N 1 1 380.514 0.229 50 0 GCAAMO O=C(NCc1nnc2n1CC[N@H+](CCCc1ccccc1)CC2)[C@@H]1CCC(=O)N1 ZINC000012197380 204381619 /nfs/dbraw/zinc/38/16/19/204381619.db2.gz HMWWQXWRABAJEN-KRWDZBQOSA-N 1 1 396.495 0.664 50 0 GCAAMO CNS(=O)(=O)c1ccc(C(=O)NCCC[N@H+]2CCC[C@H]2C(=O)N(C)C)cc1 ZINC000058367520 205173478 /nfs/dbraw/zinc/17/34/78/205173478.db2.gz VRDGIEDMNZHCQI-INIZCTEOSA-N 1 1 396.513 0.267 50 0 GCAAMO COc1ccc(F)c(CN2CCC[C@@](O)(C[NH+]3CCN(C(C)=O)CC3)C2=O)c1 ZINC000067587439 205249883 /nfs/dbraw/zinc/24/98/83/205249883.db2.gz SSSJYWVDRSAABB-HXUWFJFHSA-N 1 1 393.459 0.852 50 0 GCAAMO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC3(CC2)C(=O)NCC[N@H+]3C)c1C ZINC000067934158 205268900 /nfs/dbraw/zinc/26/89/00/205268900.db2.gz DYLABQHZUQRXQD-UHFFFAOYSA-N 1 1 376.457 0.845 50 0 GCAAMO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC3(CC2)C(=O)NCC[N@@H+]3C)c1C ZINC000067934158 205268903 /nfs/dbraw/zinc/26/89/03/205268903.db2.gz DYLABQHZUQRXQD-UHFFFAOYSA-N 1 1 376.457 0.845 50 0 GCAAMO Cc1nnc(CN2CCC([N@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)o1 ZINC000071439968 205282718 /nfs/dbraw/zinc/28/27/18/205282718.db2.gz VVQODFVGWMWPMG-MRXNPFEDSA-N 1 1 377.489 0.913 50 0 GCAAMO COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(C(=O)c3ccn(C)n3)CC2)C1 ZINC000071524250 205286057 /nfs/dbraw/zinc/28/60/57/205286057.db2.gz GGUJWNPJQVCGHT-HNNXBMFYSA-N 1 1 377.489 0.499 50 0 GCAAMO CN(Cc1nncn1C)C(=O)[C@@H]1CCC[N@H+](C2CCN(C(=O)C3CC3)CC2)C1 ZINC000071721403 205286568 /nfs/dbraw/zinc/28/65/68/205286568.db2.gz GDPCOKVILRNNDS-MRXNPFEDSA-N 1 1 388.516 0.887 50 0 GCAAMO Cn1ccc(NC(=O)CN2CCC([N@H+]3CCC[C@H](C(=O)NC4CC4)C3)CC2)n1 ZINC000071749297 205289077 /nfs/dbraw/zinc/28/90/77/205289077.db2.gz KUGGASOHYALYDQ-HNNXBMFYSA-N 1 1 388.516 0.814 50 0 GCAAMO Cc1c(C[N@@H+]2CCN[C@@H](C(=O)N3CCCC3)C2)c(=O)n(-c2ccccc2)n1C ZINC000072121071 205304133 /nfs/dbraw/zinc/30/41/33/205304133.db2.gz HKQBDEKKXQBOPF-LJQANCHMSA-N 1 1 383.496 0.881 50 0 GCAAMO Cc1c(C[N@H+]2CCN[C@@H](C(=O)N3CCCC3)C2)c(=O)n(-c2ccccc2)n1C ZINC000072121071 205304138 /nfs/dbraw/zinc/30/41/38/205304138.db2.gz HKQBDEKKXQBOPF-LJQANCHMSA-N 1 1 383.496 0.881 50 0 GCAAMO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc2ccccc21)N(CCO)CCO ZINC000072144515 205310911 /nfs/dbraw/zinc/31/09/11/205310911.db2.gz QOBSRCZQAOLJRX-LJQANCHMSA-N 1 1 385.464 0.344 50 0 GCAAMO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc2ccccc21)N(CCO)CCO ZINC000072144515 205310915 /nfs/dbraw/zinc/31/09/15/205310915.db2.gz QOBSRCZQAOLJRX-LJQANCHMSA-N 1 1 385.464 0.344 50 0 GCAAMO CCc1[nH+]ccn1CC(=O)N1CCN(CC=C(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072458104 205353308 /nfs/dbraw/zinc/35/33/08/205353308.db2.gz PMTWBMQPFRBLMM-CVEARBPZSA-N 1 1 380.514 0.722 50 0 GCAAMO NS(=O)(=O)CCCC(=O)N1CC[N@H+](Cc2cccs2)[C@H](CCO)C1 ZINC000072480309 205355006 /nfs/dbraw/zinc/35/50/06/205355006.db2.gz MSJMOXFIFGHSMY-CYBMUJFWSA-N 1 1 375.516 0.212 50 0 GCAAMO NS(=O)(=O)CCCC(=O)N1CC[N@@H+](Cc2cccs2)[C@H](CCO)C1 ZINC000072480309 205355010 /nfs/dbraw/zinc/35/50/10/205355010.db2.gz MSJMOXFIFGHSMY-CYBMUJFWSA-N 1 1 375.516 0.212 50 0 GCAAMO CC[C@@]1(O)CC[N@H+](Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000072406741 205345366 /nfs/dbraw/zinc/34/53/66/205345366.db2.gz KLIHWCJJWBJTCI-QZTJIDSGSA-N 1 1 384.498 0.415 50 0 GCAAMO CC[C@@]1(O)CC[N@@H+](Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)C[C@H]1O ZINC000072406741 205345370 /nfs/dbraw/zinc/34/53/70/205345370.db2.gz KLIHWCJJWBJTCI-QZTJIDSGSA-N 1 1 384.498 0.415 50 0 GCAAMO CC(C)C[N@H+]1CCn2nc(CNC(=O)CN3C(=O)NC(C)(C)C3=O)cc2C1 ZINC000082127682 205386730 /nfs/dbraw/zinc/38/67/30/205386730.db2.gz YZGDVOMBQIVLII-UHFFFAOYSA-N 1 1 376.461 0.301 50 0 GCAAMO CCN(C)c1cc[nH+]c(N2CCCn3nc(CNS(C)(=O)=O)cc3C2)n1 ZINC000082100255 205387590 /nfs/dbraw/zinc/38/75/90/205387590.db2.gz KTFMQDIBGQRNEA-UHFFFAOYSA-N 1 1 379.490 0.589 50 0 GCAAMO CCN(C)C(=O)CN1CCC([N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000082114654 205388000 /nfs/dbraw/zinc/38/80/00/205388000.db2.gz HVDDQEDWTCNWSZ-QGZVFWFLSA-N 1 1 380.533 0.500 50 0 GCAAMO Cn1cnc(S(=O)(=O)N2CCC[C@H](CCC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000095501315 205472607 /nfs/dbraw/zinc/47/26/07/205472607.db2.gz OBJYDHCWVPUWBB-OAHLLOKOSA-N 1 1 383.518 0.375 50 0 GCAAMO CN(C)C(=O)C[NH+]1CCC(N2C[C@H](COc3ccc(F)cc3)OCC2=O)CC1 ZINC000299759883 206186965 /nfs/dbraw/zinc/18/69/65/206186965.db2.gz OLHNPTYOTKPJNN-GOSISDBHSA-N 1 1 393.459 0.985 50 0 GCAAMO O=C(NC1CC[NH+](C2CCS(=O)(=O)CC2)CC1)c1nnc2n1CCCC2 ZINC000299771162 206187508 /nfs/dbraw/zinc/18/75/08/206187508.db2.gz UHFCCLVYDHHZLM-UHFFFAOYSA-N 1 1 381.502 0.386 50 0 GCAAMO C[N@H+]1CCOC[C@H](CNC(=O)Nc2cc(S(N)(=O)=O)ccc2Cl)C1 ZINC000299785134 206189818 /nfs/dbraw/zinc/18/98/18/206189818.db2.gz JUUIZKANKOWJJP-SNVBAGLBSA-N 1 1 376.866 0.687 50 0 GCAAMO NS(=O)(=O)c1ccc(C[NH2+][C@H]2CC(=O)N(CCc3ccccc3)C2=O)cc1 ZINC000100973602 211394063 /nfs/dbraw/zinc/39/40/63/211394063.db2.gz LULIGBYXNIGAHB-KRWDZBQOSA-N 1 1 387.461 0.794 50 0 GCAAMO Cc1nc(CNS(=O)(=O)c2cccc(C(=O)N3CC[NH2+][C@@H](C)C3)c2)n[nH]1 ZINC000097532578 211366960 /nfs/dbraw/zinc/36/69/60/211366960.db2.gz BDNNJQGLMRUOKK-NSHDSACASA-N 1 1 378.458 0.026 50 0 GCAAMO CC(C)[N@H+](C)CC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1 ZINC000096132565 211303908 /nfs/dbraw/zinc/30/39/08/211303908.db2.gz JDTCMNJQBLISDO-UHFFFAOYSA-N 1 1 391.564 0.609 50 0 GCAAMO CC(C)[N@@H+](C)CC(=O)N1CCC(c2nnc(CN3CCN(C)CC3)n2C)CC1 ZINC000096132565 211303913 /nfs/dbraw/zinc/30/39/13/211303913.db2.gz JDTCMNJQBLISDO-UHFFFAOYSA-N 1 1 391.564 0.609 50 0 GCAAMO COc1ccc(S(=O)(=O)NC[C@@H]2CCC[N@@H+](CCn3cnnc3)C2)cc1 ZINC000095529786 211275874 /nfs/dbraw/zinc/27/58/74/211275874.db2.gz BEZOHDJMRXICMJ-HNNXBMFYSA-N 1 1 379.486 0.977 50 0 GCAAMO O=C(CCn1nnnc1CN1CCOCC1)NCC[N@H+]1CCc2ccccc2C1 ZINC000095528158 211273226 /nfs/dbraw/zinc/27/32/26/211273226.db2.gz LFBXXHSRBRVBJZ-UHFFFAOYSA-N 1 1 399.499 0.070 50 0 GCAAMO Cc1cccc2nc(Cn3ncc(N4CCC[N@H+](C)CC4)cc3=O)cc(=O)n12 ZINC000095528222 211272788 /nfs/dbraw/zinc/27/27/88/211272788.db2.gz NWWQSUCJEHNODE-UHFFFAOYSA-N 1 1 380.452 0.750 50 0 GCAAMO CCN1CC2(CC1=O)CCN(C(=O)CC[N@H+](C)[C@H]1CCS(=O)(=O)C1)CC2 ZINC000095525698 211271662 /nfs/dbraw/zinc/27/16/62/211271662.db2.gz GCTPUGWRQUPADP-HNNXBMFYSA-N 1 1 385.530 0.356 50 0 GCAAMO 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COc1cc(C(=O)N2C[C@@H](CN3CCC[N@@H+](C)CC3)C[C@H](CO)C2)ccn1 ZINC000092096901 571044964 /nfs/dbraw/zinc/04/49/64/571044964.db2.gz IHEGUHVAXOSZNX-SJORKVTESA-N 1 1 376.501 0.798 50 0 GCAAMO Cn1c(=O)cc(C(=O)N2C[C@H]3CC[C@@H]2C[N@@H+](Cc2ccccn2)C3)n(C)c1=O ZINC000095372047 571061928 /nfs/dbraw/zinc/06/19/28/571061928.db2.gz MRQNCCXPMZGJHD-GOEBONIOSA-N 1 1 383.452 0.216 50 0 GCAAMO CC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1 ZINC000095387644 571070736 /nfs/dbraw/zinc/07/07/36/571070736.db2.gz SGRNHMSWPXWYRP-MRXNPFEDSA-N 1 1 381.498 0.922 50 0 GCAAMO CCN(C[C@H]1CCCO1)C(=O)Cn1ncc(N2CCC[N@@H+](C)CC2)cc1=O ZINC000095523116 571088313 /nfs/dbraw/zinc/08/83/13/571088313.db2.gz PZFGOKBRTXGMFV-QGZVFWFLSA-N 1 1 377.489 0.413 50 0 GCAAMO COCC(=O)N1CCc2nc[nH]c2C12CCN(C(=O)[C@@H]1CCC[C@H]([NH3+])C1)CC2 ZINC000095523333 571088630 /nfs/dbraw/zinc/08/86/30/571088630.db2.gz MGGDSVVCFICBOR-CABCVRRESA-N 1 1 389.500 0.776 50 0 GCAAMO COc1cc(CN2CCC(O)CC2)ccc1OC[C@@H](O)C[NH+]1CCC(O)CC1 ZINC000095526891 571091197 /nfs/dbraw/zinc/09/11/97/571091197.db2.gz NBZBXPXXTPPLPR-IBGZPJMESA-N 1 1 394.512 0.848 50 0 GCAAMO COc1ccccc1[C@H](CNC(=O)N1CCN(c2nncn2C)CC1)[NH+](C)C ZINC000888093947 1192436514 /nfs/dbraw/zinc/43/65/14/1192436514.db2.gz NWDYUYGOXQFNFR-INIZCTEOSA-N 1 1 387.488 0.958 50 0 GCAAMO C[C@@H]1CN(c2ncnc3c2ncn3CC2(CO)COC2)CC[N@H+]1CC(C)(C)O ZINC000888097173 1192446511 /nfs/dbraw/zinc/44/65/11/1192446511.db2.gz DCDLQOROGUNMAR-CQSZACIVSA-N 1 1 390.488 0.117 50 0 GCAAMO C[N@@H+]1CCN(C(=O)CCn2nnnc2CN2CCOCC2)C[C@@H]1c1ccccc1 ZINC000023159022 1186760910 /nfs/dbraw/zinc/76/09/10/1186760910.db2.gz VXEIRPCWFVTNIN-GOSISDBHSA-N 1 1 399.499 0.411 50 0 GCAAMO C[N@H+]1CCN(C(=O)CCn2nnnc2CN2CCOCC2)C[C@@H]1c1ccccc1 ZINC000023159022 1186760915 /nfs/dbraw/zinc/76/09/15/1186760915.db2.gz VXEIRPCWFVTNIN-GOSISDBHSA-N 1 1 399.499 0.411 50 0 GCAAMO CC(C)CC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCN(Cc2cccnc2)CC1 ZINC000020208248 1187554396 /nfs/dbraw/zinc/55/43/96/1187554396.db2.gz SAKYYWBYZGPCND-IBGZPJMESA-N 1 1 387.528 0.962 50 0 GCAAMO CC(C)CC[N@H+]1CCNC(=O)[C@@H]1CC(=O)N1CCN(Cc2cccnc2)CC1 ZINC000020208248 1187554405 /nfs/dbraw/zinc/55/44/05/1187554405.db2.gz SAKYYWBYZGPCND-IBGZPJMESA-N 1 1 387.528 0.962 50 0 GCAAMO Cc1cccc(CC[N@@H+]2CCCN(C(=O)C[C@H]3C(=O)N(C)C(=O)N3C)CC2)n1 ZINC001772700291 1187630335 /nfs/dbraw/zinc/63/03/35/1187630335.db2.gz BUPNUTHVHVFAFW-KRWDZBQOSA-N 1 1 387.484 0.749 50 0 GCAAMO CCOC(=O)N1CCC([N@H+]2C[C@@H]3CN(Cc4nccn4C)C[C@]3(CO)C2)CC1 ZINC001772702020 1187632229 /nfs/dbraw/zinc/63/22/29/1187632229.db2.gz IVGDDFZXZHTVFY-OXJNMPFZSA-N 1 1 391.516 0.767 50 0 GCAAMO CCCC[N@H+]1C[C@H]2COC[C@@H]1CN(C(=O)c1cc(-n3cnnn3)ccc1O)C2 ZINC001772702580 1187634368 /nfs/dbraw/zinc/63/43/68/1187634368.db2.gz SUNBAWTYAXYMCD-ZBFHGGJFSA-N 1 1 386.456 0.941 50 0 GCAAMO Cc1noc(C)c1CC(=O)N1CCC[N@H+](CCn2c(=O)cc(C)[nH]c2=O)CC1 ZINC001772710938 1187654086 /nfs/dbraw/zinc/65/40/86/1187654086.db2.gz USXMXIBFNPXQQF-UHFFFAOYSA-N 1 1 389.456 0.639 50 0 GCAAMO 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386.431 0.373 50 0 biogenic GCAAMO C[NH+]1CCN(c2cc(OCCNS(=O)(=O)c3ccc(F)cc3)ncn2)CC1 ZINC000035598400 570400984 /nfs/dbraw/zinc/40/09/84/570400984.db2.gz DNVAZCRTSWKSBW-UHFFFAOYSA-N 1 1 395.460 0.725 50 0 GCAAMO CCn1c(=O)c2c(nc(N3CC[NH+](C)CC3)n2Cc2ccccc2)n(C)c1=O ZINC000004891488 570415817 /nfs/dbraw/zinc/41/58/17/570415817.db2.gz YRLZRZJROZPWHZ-UHFFFAOYSA-N 1 1 382.468 0.717 50 0 GCAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000004957410 570420087 /nfs/dbraw/zinc/42/00/87/570420087.db2.gz ZNZCHAWVQBMEEE-UHFFFAOYSA-N 1 1 382.468 0.428 50 0 GCAAMO CNC(=O)C1CC[NH+](CC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)CC1 ZINC000029165959 570469752 /nfs/dbraw/zinc/46/97/52/570469752.db2.gz PTDGZRDMUZPYQC-LBPRGKRZSA-N 1 1 394.497 0.070 50 0 GCAAMO Cn1c2nc(N3CC[NH+](C)CC3)n(C/C=C/c3ccccc3)c2c(=O)[nH]c1=O ZINC000005147936 570499221 /nfs/dbraw/zinc/49/92/21/570499221.db2.gz FMQUUFBZZCYYHW-RMKNXTFCSA-N 1 1 380.452 0.889 50 0 GCAAMO O=C(CCn1nnc2ccccc21)N[C@@H]1CC[N@@H+](Cc2ccccn2)C[C@H]1O ZINC000426632950 570503430 /nfs/dbraw/zinc/50/34/30/570503430.db2.gz WJPSZZGVRNVEBS-IEBWSBKVSA-N 1 1 380.452 0.968 50 0 GCAAMO O=C(CCn1nnc2ccccc21)N[C@@H]1CC[N@H+](Cc2ccccn2)C[C@H]1O ZINC000426632950 570503434 /nfs/dbraw/zinc/50/34/34/570503434.db2.gz WJPSZZGVRNVEBS-IEBWSBKVSA-N 1 1 380.452 0.968 50 0 GCAAMO COc1ccc(N2C[C@H](NC(=O)N3CC[NH+](CCO)CC3)CC2=O)cc1OC ZINC000022808114 570550360 /nfs/dbraw/zinc/55/03/60/570550360.db2.gz BDMOOJDXYLVWOJ-CQSZACIVSA-N 1 1 392.456 0.129 50 0 GCAAMO CC(C)[C@H](CNC(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CC[NH+](C)CC1 ZINC000022916401 570572218 /nfs/dbraw/zinc/57/22/18/570572218.db2.gz JNESWUFHRIZIHO-INIZCTEOSA-N 1 1 383.518 0.728 50 0 GCAAMO CC[C@@H](O)C[N@@H+]1CCO[C@@H](CN2CCN(C(=O)c3cccc(OC)c3)CC2)C1 ZINC000169681506 570601944 /nfs/dbraw/zinc/60/19/44/570601944.db2.gz HGABBFUHOIKWHD-QUCCMNQESA-N 1 1 391.512 0.925 50 0 GCAAMO CC[C@@H](O)C[N@H+]1CCO[C@@H](CN2CCN(C(=O)c3cccc(OC)c3)CC2)C1 ZINC000169681506 570601948 /nfs/dbraw/zinc/60/19/48/570601948.db2.gz HGABBFUHOIKWHD-QUCCMNQESA-N 1 1 391.512 0.925 50 0 GCAAMO Cn1cnc2c(C(=O)NCCC[NH+]3CCOCC3)nn(-c3ccccc3)c2c1=O ZINC000064991950 570639285 /nfs/dbraw/zinc/63/92/85/570639285.db2.gz LSEAZSYNLHSDMT-UHFFFAOYSA-N 1 1 396.451 0.571 50 0 GCAAMO O=C(CC[N@@H+]1CCCn2nc([C@H](O)CO)cc2C1)NCc1ccc(F)cc1 ZINC000230578410 570668912 /nfs/dbraw/zinc/66/89/12/570668912.db2.gz WOJPRSGEMWAFBS-GOSISDBHSA-N 1 1 376.432 0.960 50 0 GCAAMO CCCn1c2ccccc2n(CC(=O)NC2CC[NH+](CC(=O)NC)CC2)c1=O ZINC000025232818 570743375 /nfs/dbraw/zinc/74/33/75/570743375.db2.gz OEKOZYDPMGFDBB-UHFFFAOYSA-N 1 1 387.484 0.540 50 0 GCAAMO Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC[C@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000032726179 570769098 /nfs/dbraw/zinc/76/90/98/570769098.db2.gz SDENUSKFXOKCCN-HNNXBMFYSA-N 1 1 399.495 0.631 50 0 GCAAMO COCC(=O)N1CCC[N@H+](Cc2cccc(C(=O)Nc3ncn(C)n3)c2)CC1 ZINC000065525884 570771765 /nfs/dbraw/zinc/77/17/65/570771765.db2.gz SMXCKCOSLHPZGU-UHFFFAOYSA-N 1 1 386.456 0.748 50 0 GCAAMO COCC(=O)N1CCC[N@@H+](Cc2cccc(C(=O)Nc3ncn(C)n3)c2)CC1 ZINC000065525884 570771768 /nfs/dbraw/zinc/77/17/68/570771768.db2.gz SMXCKCOSLHPZGU-UHFFFAOYSA-N 1 1 386.456 0.748 50 0 GCAAMO S=C(NCCCN1CCOCC1)N1CC[NH+](CCc2ccncc2)CC1 ZINC000013726715 570781834 /nfs/dbraw/zinc/78/18/34/570781834.db2.gz IMHSGPQFORBPDC-UHFFFAOYSA-N 1 1 377.558 0.839 50 0 GCAAMO Cc1nnsc1C(=O)N1CCN(c2cc(N3CCOCC3)[nH+]c(C)n2)CC1 ZINC000067604854 570783054 /nfs/dbraw/zinc/78/30/54/570783054.db2.gz BIGZSQWQERGQGZ-UHFFFAOYSA-N 1 1 389.485 0.744 50 0 GCAAMO CCn1c(=O)[nH]nc1[C@@H]1CCC[N@H+](Cc2ccc(S(=O)(=O)NC)cc2)C1 ZINC000067947702 570797819 /nfs/dbraw/zinc/79/78/19/570797819.db2.gz QRUCYTNWHDEQMV-CQSZACIVSA-N 1 1 379.486 0.879 50 0 GCAAMO CCn1c(=O)[nH]nc1[C@@H]1CCC[N@@H+](Cc2ccc(S(=O)(=O)NC)cc2)C1 ZINC000067947702 570797821 /nfs/dbraw/zinc/79/78/21/570797821.db2.gz QRUCYTNWHDEQMV-CQSZACIVSA-N 1 1 379.486 0.879 50 0 GCAAMO CCN(CC)C(=O)C[N@@H+]1CCCN(CC(=O)Nc2sccc2C(N)=O)CC1 ZINC000031577716 570816566 /nfs/dbraw/zinc/81/65/66/570816566.db2.gz UPJQVCYEKGJSCI-UHFFFAOYSA-N 1 1 395.529 0.662 50 0 GCAAMO CCN(CC)C(=O)C[N@H+]1CCCN(CC(=O)Nc2sccc2C(N)=O)CC1 ZINC000031577716 570816568 /nfs/dbraw/zinc/81/65/68/570816568.db2.gz UPJQVCYEKGJSCI-UHFFFAOYSA-N 1 1 395.529 0.662 50 0 GCAAMO CC[NH+]1CCN(C(=O)[C@@H]2C[C@H](c3cccc(OC)c3)NS(=O)(=O)N2C)CC1 ZINC000071375893 570832340 /nfs/dbraw/zinc/83/23/40/570832340.db2.gz JPSUCJLHIPHTPX-SJORKVTESA-N 1 1 396.513 0.439 50 0 GCAAMO CN1CCN(C(=O)[C@H]2CCC[N@H+](C3CCN(C(=O)c4ccon4)CC3)C2)CC1 ZINC000071589429 570840792 /nfs/dbraw/zinc/84/07/92/570840792.db2.gz OCBUGPRMBWHBOB-INIZCTEOSA-N 1 1 389.500 0.765 50 0 GCAAMO CS(=O)(=O)N1CCC([N@H+]2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1 ZINC000071614136 570841825 /nfs/dbraw/zinc/84/18/25/570841825.db2.gz DBXCZNVIBMQGEH-INIZCTEOSA-N 1 1 380.514 0.834 50 0 GCAAMO CN(C)C(=O)CNC(=O)[C@H]1CCC[N@H+](C2CCN(Cc3ccncc3)CC2)C1 ZINC000071748678 570846043 /nfs/dbraw/zinc/84/60/43/570846043.db2.gz RIOLOCIPTYKMHJ-SFHVURJKSA-N 1 1 387.528 0.962 50 0 GCAAMO NC(=O)CCS(=O)(=O)CC[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 ZINC000015043744 570873573 /nfs/dbraw/zinc/87/35/73/570873573.db2.gz MEVAVLXDRGSNRY-UHFFFAOYSA-N 1 1 383.470 0.333 50 0 GCAAMO C[N@H+]1CCCN(CC(=O)N[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)CC1 ZINC000072172461 570877342 /nfs/dbraw/zinc/87/73/42/570877342.db2.gz SIKSIBZJKXZDHK-GOSISDBHSA-N 1 1 376.476 0.723 50 0 GCAAMO Cc1sc2ncc(C(=O)N3CC[NH2+]C[C@H]3C(=O)NC3CC3)c(=O)n2c1C ZINC000072173818 570877568 /nfs/dbraw/zinc/87/75/68/570877568.db2.gz AFNCPAIZVZZAQB-ZDUSSCGKSA-N 1 1 375.454 0.065 50 0 GCAAMO COc1cc2[nH]c(=O)c(C[N@H+]3CC[C@H](CO)[C@H](O)C3)cc2c(OC)c1OC ZINC000072171404 570877621 /nfs/dbraw/zinc/87/76/21/570877621.db2.gz VIGVSTXUMLCPJW-IAQYHMDHSA-N 1 1 378.425 0.729 50 0 GCAAMO O=C(C[N@H+]1CCC[C@H](O)C1)NCc1cc2n(n1)CCN(C(=O)C1CCC1)C2 ZINC000299787925 570896129 /nfs/dbraw/zinc/89/61/29/570896129.db2.gz UUEMSAFJLZEFPM-KRWDZBQOSA-N 1 1 375.473 0.098 50 0 GCAAMO O=C(C[N@@H+]1CCC[C@H](O)C1)NCc1cc2n(n1)CCN(C(=O)C1CCC1)C2 ZINC000299787925 570896131 /nfs/dbraw/zinc/89/61/31/570896131.db2.gz UUEMSAFJLZEFPM-KRWDZBQOSA-N 1 1 375.473 0.098 50 0 GCAAMO CN1C(=O)N(C)C2(CCN(C(=O)NC[C@H](c3ccco3)[NH+](C)C)CC2)C1=O ZINC000534635502 570911857 /nfs/dbraw/zinc/91/18/57/570911857.db2.gz JVZMKHCKJZBPGX-CYBMUJFWSA-N 1 1 377.445 0.950 50 0 GCAAMO CCNC(=O)N1CCC(NC(=O)c2ccc(-c3cc(N)nc(N)[nH+]3)cc2)CC1 ZINC000534661987 570922243 /nfs/dbraw/zinc/92/22/43/570922243.db2.gz LDHNQOQWHBSYBH-UHFFFAOYSA-N 1 1 383.456 0.892 50 0 GCAAMO COCCOCC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCCC3)C2)CC1 ZINC000085534006 570976035 /nfs/dbraw/zinc/97/60/35/570976035.db2.gz VGMYCUHKKOCZAU-QGZVFWFLSA-N 1 1 381.517 0.975 50 0 GCAAMO CN(C(=O)COc1coc(C[NH+]2CCCCC2)cc1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000044901163 570982008 /nfs/dbraw/zinc/98/20/08/570982008.db2.gz CXAHILCERPXCTK-CQSZACIVSA-N 1 1 398.481 0.650 50 0 GCAAMO CC(C)Nc1ncc(CN2C[C@H](CO)[C@H](C[N@H+]3CCCN(C)CC3)C2)cn1 ZINC000091487106 571010928 /nfs/dbraw/zinc/01/09/28/571010928.db2.gz SLVQHSMIEGUAFT-RTBURBONSA-N 1 1 376.549 0.975 50 0 GCAAMO NC(=O)C[N@H+]1CCC[C@@H](C(=O)N2CCC3(CC2)Nc2ccccc2NC3=O)C1 ZINC000091680072 571025604 /nfs/dbraw/zinc/02/56/04/571025604.db2.gz DNNQUVABRATJJA-CQSZACIVSA-N 1 1 385.468 0.609 50 0 GCAAMO CC(C)NC(=O)c1ccnc(N2C[C@H](CO)[C@H](CN3CC[NH+](C)CC3)C2)c1 ZINC000092038897 571042610 /nfs/dbraw/zinc/04/26/10/571042610.db2.gz STVGKYJYSSOGTN-QZTJIDSGSA-N 1 1 375.517 0.512 50 0 GCAAMO COCCN1CC[C@]2(CN(CC(=O)N3CCCCC3)CC[N@H+]2C)CCC1=O ZINC000095362490 571056356 /nfs/dbraw/zinc/05/63/56/571056356.db2.gz WXPMCQIDTHMOQZ-FQEVSTJZSA-N 1 1 380.533 0.644 50 0 GCAAMO CC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCOC3)c2)CC1 ZINC000095369840 571060400 /nfs/dbraw/zinc/06/04/00/571060400.db2.gz MSZNWDROHRUTLK-OAHLLOKOSA-N 1 1 381.498 0.779 50 0 GCAAMO Cc1nn(C)c(C)c1CCC(=O)N1C[C@H](CO)[C@H](CN2CC[NH+](C)CC2)C1 ZINC000095375872 571064203 /nfs/dbraw/zinc/06/42/03/571064203.db2.gz QGCNZYCISOZFGM-QZTJIDSGSA-N 1 1 377.533 0.284 50 0 GCAAMO CS(=O)(=O)N1CC[C@]2(O)CC[N@@H+](Cc3cc4ccccc4[nH]c3=O)C[C@@H]2C1 ZINC000095383677 571069202 /nfs/dbraw/zinc/06/92/02/571069202.db2.gz QPUCEIUDEFSWBU-VQIMIIECSA-N 1 1 391.493 0.746 50 0 GCAAMO O=C(CN1CCNC(=O)C1)N1C[C@H]2CC[C@@H]1C[N@H+](C1Cc3ccccc3C1)C2 ZINC000095386205 571070272 /nfs/dbraw/zinc/07/02/72/571070272.db2.gz RRNSMHUBFDGAGO-QFBILLFUSA-N 1 1 382.508 0.508 50 0 GCAAMO Cc1ccc(OCC(=O)N2C[C@H](CO)[C@H](CN3CC[NH+](C)CC3)C2)cc1C ZINC000095391638 571073124 /nfs/dbraw/zinc/07/31/24/571073124.db2.gz PWPQQTSLPPPWFZ-RTBURBONSA-N 1 1 375.513 0.997 50 0 GCAAMO C[C@H](C[NH+]1CCOCC1)N(C)c1ncnc2c1ncn2C[C@@H](O)[C@H]1CCCO1 ZINC000888098012 1192445340 /nfs/dbraw/zinc/44/53/40/1192445340.db2.gz XCEGGMRENSHBQY-BZUAXINKSA-N 1 1 390.488 0.523 50 0 GCAAMO CCc1[nH+]ccn1CCC(=O)NCC[C@@H]1CN(c2cnn(C)c(=O)c2)CCO1 ZINC000023367461 1187590130 /nfs/dbraw/zinc/59/01/30/1187590130.db2.gz SPESTWTYUXHDEC-MRXNPFEDSA-N 1 1 388.472 0.341 50 0 GCAAMO COc1ccc(C(=O)CCC(=O)N2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)cc1 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LMCATVMBAHAYAA-LJQANCHMSA-N 1 1 385.472 0.674 50 0 GCAAMO Cc1ccc2[nH]c(SCC(=O)N3C[C@H](CO)[C@H](C[N@@H+](C)CCO)C3)nc2c1 ZINC000091952213 208143239 /nfs/dbraw/zinc/14/32/39/208143239.db2.gz NSOYNMMEIDFHKE-HUUCEWRRSA-N 1 1 392.525 0.954 50 0 GCAAMO Cc1ccc2nc(SCC(=O)N3C[C@H](CO)[C@H](C[N@H+](C)CCO)C3)[nH]c2c1 ZINC000091952213 208143247 /nfs/dbraw/zinc/14/32/47/208143247.db2.gz NSOYNMMEIDFHKE-HUUCEWRRSA-N 1 1 392.525 0.954 50 0 GCAAMO Cc1ccc2nc(SCC(=O)N3C[C@H](CO)[C@H](C[N@@H+](C)CCO)C3)[nH]c2c1 ZINC000091952213 208143251 /nfs/dbraw/zinc/14/32/51/208143251.db2.gz NSOYNMMEIDFHKE-HUUCEWRRSA-N 1 1 392.525 0.954 50 0 GCAAMO COCC[N@@H+](C)C[C@H]1C[C@H](CO)CN(C(=O)c2nc(N)nc3c2CCCC3)C1 ZINC000092022001 208147305 /nfs/dbraw/zinc/14/73/05/208147305.db2.gz MAJGAVNNYMSOBT-CABCVRRESA-N 1 1 391.516 0.586 50 0 GCAAMO Nc1nnnn1CC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CC[NH+]2CC1 ZINC000095387372 208176315 /nfs/dbraw/zinc/17/63/15/208176315.db2.gz CEQSQLTZRKODFP-JCURWCKSSA-N 1 1 389.410 0.622 50 0 GCAAMO CCC[N@H+]1CCc2nc[nH]c2C12CCN(C(=O)c1c[nH]nc1-n1cnnn1)CC2 ZINC000096152891 208275644 /nfs/dbraw/zinc/27/56/44/208275644.db2.gz XZZIAELZYHCXHG-UHFFFAOYSA-N 1 1 396.459 0.508 50 0 GCAAMO COc1ccc2nnc(CCC(=O)N3CC[NH+](CCc4ccccn4)CC3)n2n1 ZINC000096230788 208290922 /nfs/dbraw/zinc/29/09/22/208290922.db2.gz OAOIHNDWEGVGPR-UHFFFAOYSA-N 1 1 395.467 0.847 50 0 GCAAMO Cn1cccc(C(=O)N[C@@H]2C3CN4CC2(c2ccccc2)C[N@@H+](C3)CC4)c1=O ZINC000097660468 208360174 /nfs/dbraw/zinc/36/01/74/208360174.db2.gz OCBQRCYAYRFFNO-COFLGROHSA-N 1 1 378.476 0.683 50 0 GCAAMO COc1ccc(N2C(=O)C[C@@H]([NH2+]Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000100066067 208371216 /nfs/dbraw/zinc/37/12/16/208371216.db2.gz NTJIUANECCEGKP-MRXNPFEDSA-N 1 1 389.433 0.764 50 0 GCAAMO CCN(CC)S(=O)(=O)c1cccc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)c1 ZINC000005825023 220899776 /nfs/dbraw/zinc/89/97/76/220899776.db2.gz LOFAIOUDHMWMGO-UHFFFAOYSA-N 1 1 396.513 0.853 50 0 GCAAMO CC[N@H+]1CCC[C@H]1CNC(=O)CCC1CCN(C(=O)C2=NNC(=O)CC2)CC1 ZINC000012050500 221145602 /nfs/dbraw/zinc/14/56/02/221145602.db2.gz MMLCPQGALMYTNM-INIZCTEOSA-N 1 1 391.516 0.872 50 0 GCAAMO C[C@H](C(=O)N1CC[NH+](C)CC1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000012380396 221186405 /nfs/dbraw/zinc/18/64/05/221186405.db2.gz VRGOVPOYQSBATG-CYBMUJFWSA-N 1 1 383.470 0.386 50 0 GCAAMO Cn1c(=O)c2cc(C(=O)N[C@@H]3CC[N@@H+](Cc4ccccc4)C3)cnc2n(C)c1=O ZINC000012817112 221236426 /nfs/dbraw/zinc/23/64/26/221236426.db2.gz BQAQETXKRUSPDV-MRXNPFEDSA-N 1 1 393.447 0.637 50 0 GCAAMO CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]CC(C)C)cc1 ZINC000013375872 221267826 /nfs/dbraw/zinc/26/78/26/221267826.db2.gz WJZVAPRMHIVAJN-HOTGVXAUSA-N 1 1 388.511 0.830 50 0 GCAAMO CC1CCN(Cc2nnnn2CCCC(=O)N2CC[N@H+]3CCC[C@@H]3C2)CC1 ZINC000014953337 221320134 /nfs/dbraw/zinc/32/01/34/221320134.db2.gz OXPQZEDIPNPWJQ-QGZVFWFLSA-N 1 1 375.521 0.992 50 0 GCAAMO Cc1ccc(C(=O)N(CCS(=O)(=O)N2CC[NH2+]CC2)C[C@H]2CCCO2)cc1 ZINC000015868769 221350809 /nfs/dbraw/zinc/35/08/09/221350809.db2.gz KQINKYRXYUCXCW-GOSISDBHSA-N 1 1 395.525 0.851 50 0 GCAAMO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]([C@@H](C)O)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016025023 221354942 /nfs/dbraw/zinc/35/49/42/221354942.db2.gz RNCNDEZJKDJMRW-MAUHSQPMSA-N 1 1 393.827 0.088 50 0 GCAAMO CO[C@]12CCN(C(=O)c3cnc(N4CC[NH+](C)CC4)nc3C)[C@H]1C[C@@H](O)CC2 ZINC000426465282 533383917 /nfs/dbraw/zinc/38/39/17/533383917.db2.gz QCXDNXMNYHKEQZ-RIFZZMRRSA-N 1 1 389.500 0.681 50 0 GCAAMO C[NH+]1CCN(c2ncncc2N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)CC1 ZINC000065226838 136160420 /nfs/dbraw/zinc/16/04/20/136160420.db2.gz NQEGKBXJGXWZDW-KRWDZBQOSA-N 1 1 388.516 0.740 50 0 GCAAMO COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(c3nccc(OC)n3)CC2)C1 ZINC000071777218 136166649 /nfs/dbraw/zinc/16/66/49/136166649.db2.gz XVNBNVZAMACYDV-HNNXBMFYSA-N 1 1 377.489 0.929 50 0 GCAAMO COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(c3cc(N(C)C)ncn3)CC2)C1 ZINC000071746072 136166084 /nfs/dbraw/zinc/16/60/84/136166084.db2.gz PQHXJOKPWFQVLE-INIZCTEOSA-N 1 1 390.532 0.986 50 0 GCAAMO CN(C[C@@H](O)CO)c1cc[nH+]c(N2CCC3(CC2)Nc2ccccc2NC3=O)n1 ZINC000082107233 136173617 /nfs/dbraw/zinc/17/36/17/136173617.db2.gz ZCPUTOBHANCDPH-CQSZACIVSA-N 1 1 398.467 0.669 50 0 GCAAMO OC[C@H]1C[N@@H+](Cc2cccc(N3CCOCC3)c2)C[C@H]1CN1CCOCC1 ZINC000091270596 136176185 /nfs/dbraw/zinc/17/61/85/136176185.db2.gz MZHILIGCZXNJOK-WOJBJXKFSA-N 1 1 375.513 0.896 50 0 GCAAMO Cc1cccc(N2CCN(C(=O)Cn3ncc(N4CCCC4)cc3=O)CC2)[nH+]1 ZINC000095498662 136179672 /nfs/dbraw/zinc/17/96/72/136179672.db2.gz JGXWNNHCNSXTMJ-UHFFFAOYSA-N 1 1 382.468 0.896 50 0 GCAAMO NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+]C1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000096133475 136184087 /nfs/dbraw/zinc/18/40/87/136184087.db2.gz HXZILJIVAALBAB-HNNXBMFYSA-N 1 1 381.440 0.714 50 0 GCAAMO CCCn1c(N)c(C(=O)CN2CC[NH+](Cc3ccccc3)CC2)c(=O)[nH]c1=O ZINC000039612723 221892192 /nfs/dbraw/zinc/89/21/92/221892192.db2.gz ZMJIQUHHXHXGCW-UHFFFAOYSA-N 1 1 385.468 0.529 50 0 GCAAMO Cc1noc(C)c1S(=O)(=O)N1CCC[N@H+](C[C@H](O)Cn2cccn2)CC1 ZINC000051501577 222006043 /nfs/dbraw/zinc/00/60/43/222006043.db2.gz IBJKDAXCOYRPQV-HNNXBMFYSA-N 1 1 383.474 0.245 50 0 GCAAMO Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+](C[C@H](O)Cn2cccn2)CC1 ZINC000051501577 222006046 /nfs/dbraw/zinc/00/60/46/222006046.db2.gz IBJKDAXCOYRPQV-HNNXBMFYSA-N 1 1 383.474 0.245 50 0 GCAAMO CN(C)S(=O)(=O)c1ccc(C(=O)NCCC[N@H+]2CCC[C@H](C(N)=O)C2)cc1 ZINC000058357148 222050703 /nfs/dbraw/zinc/05/07/03/222050703.db2.gz YQYCKOSSJLMMKI-HNNXBMFYSA-N 1 1 396.513 0.254 50 0 GCAAMO CN(C)C(=O)CN1CCC([N@H+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000071750694 222189171 /nfs/dbraw/zinc/18/91/71/222189171.db2.gz OERHKYVAHHRIGD-QGZVFWFLSA-N 1 1 387.528 0.962 50 0 GCAAMO O=C(C1CC1)N1CCC([N@H+]2CCC[C@H](C(=O)N3CCNC(=O)CC3)C2)CC1 ZINC000071747239 222189415 /nfs/dbraw/zinc/18/94/15/222189415.db2.gz QISBHKRUZHJBFN-INIZCTEOSA-N 1 1 376.501 0.448 50 0 GCAAMO COC(=O)c1ccc(CNC(=O)C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)o1 ZINC000065380515 222125848 /nfs/dbraw/zinc/12/58/48/222125848.db2.gz XWCNTDMUVMTOPC-KGLIPLIRSA-N 1 1 385.420 0.963 50 0 GCAAMO COC(=O)c1ccc(CNC(=O)C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)o1 ZINC000065380515 222125852 /nfs/dbraw/zinc/12/58/52/222125852.db2.gz XWCNTDMUVMTOPC-KGLIPLIRSA-N 1 1 385.420 0.963 50 0 GCAAMO COc1cc(NC(=O)CN2C[C@H](O)[C@@H](N3CC[NH+](C)CC3)C2)ccc1Cl ZINC000065372937 222126126 /nfs/dbraw/zinc/12/61/26/222126126.db2.gz SLHRBCMPLJCYFM-HOTGVXAUSA-N 1 1 382.892 0.580 50 0 GCAAMO CC[N@H+]1CC[C@H](C(=O)N2CCn3nc(C(=O)NCc4ccccn4)cc3C2)C1 ZINC000065395086 222126641 /nfs/dbraw/zinc/12/66/41/222126641.db2.gz KRINVONJJCMAIM-HNNXBMFYSA-N 1 1 382.468 0.892 50 0 GCAAMO CCNC(=O)CN1CCC([N@H+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1 ZINC000071479393 222185007 /nfs/dbraw/zinc/18/50/07/222185007.db2.gz SWYAADPPXBCQSC-QGZVFWFLSA-N 1 1 379.549 0.073 50 0 GCAAMO Nc1nc2nc[nH]c2c(N2CCC([N@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)n1 ZINC000071753307 222192321 /nfs/dbraw/zinc/19/23/21/222192321.db2.gz MZJIILQZKSDTCN-GFCCVEGCSA-N 1 1 384.488 0.895 50 0 GCAAMO CN(C)CC(=O)N1CCC([N@@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000071757278 222193236 /nfs/dbraw/zinc/19/32/36/222193236.db2.gz MDQYKDHSYTZNRJ-KRWDZBQOSA-N 1 1 387.528 0.962 50 0 GCAAMO CN(C)CC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1 ZINC000071757278 222193240 /nfs/dbraw/zinc/19/32/40/222193240.db2.gz MDQYKDHSYTZNRJ-KRWDZBQOSA-N 1 1 387.528 0.962 50 0 GCAAMO O=C(c1ccon1)N1CCC([N@H+]2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1 ZINC000071764295 222195547 /nfs/dbraw/zinc/19/55/47/222195547.db2.gz RNXNYUCWOISYTJ-OAHLLOKOSA-N 1 1 376.457 0.850 50 0 GCAAMO CCc1nc(C)c([C@H]2C[N@@H+](C)C[C@@H]2C(=O)N2Cc3nc(C)n(C)c(=O)c3C2)[nH]1 ZINC000072131830 222208613 /nfs/dbraw/zinc/20/86/13/222208613.db2.gz HAMHVDHTWJRSDA-KBPBESRZSA-N 1 1 384.484 0.870 50 0 GCAAMO CCn1cnnc1CN(C)C(=O)C[C@H]1C(=O)NCC[N@@H+]1C1Cc2ccccc2C1 ZINC000072129416 222208681 /nfs/dbraw/zinc/20/86/81/222208681.db2.gz DNWQYNCIFLRLQQ-SFHVURJKSA-N 1 1 396.495 0.614 50 0 GCAAMO CCn1cnnc1CN(C)C(=O)C[C@H]1C(=O)NCC[N@H+]1C1Cc2ccccc2C1 ZINC000072129416 222208684 /nfs/dbraw/zinc/20/86/84/222208684.db2.gz DNWQYNCIFLRLQQ-SFHVURJKSA-N 1 1 396.495 0.614 50 0 GCAAMO CC(C)C[N@@H+](C)CCN1CC2(CCN(C(=O)[C@@H]3CCC(=O)NC3)CC2)OC1=O ZINC000077379223 222279778 /nfs/dbraw/zinc/27/97/78/222279778.db2.gz GSYHEBZVHYYZKM-MRXNPFEDSA-N 1 1 394.516 0.914 50 0 GCAAMO CN1CCN(CCOc2ccccc2C[N@@H+]2CC[C@@]3(CC(=O)NC3=O)C2)CC1 ZINC000082106766 222309059 /nfs/dbraw/zinc/30/90/59/222309059.db2.gz QLSFRYYCPUPTPI-OAQYLSRUSA-N 1 1 386.496 0.551 50 0 GCAAMO CN1CCN(CCOc2ccccc2C[N@H+]2CC[C@@]3(CC(=O)NC3=O)C2)CC1 ZINC000082106766 222309064 /nfs/dbraw/zinc/30/90/64/222309064.db2.gz QLSFRYYCPUPTPI-OAQYLSRUSA-N 1 1 386.496 0.551 50 0 GCAAMO CCN1CC[NH+](C[C@@H](O)COc2cccc(CN3CCN(C)C(=O)C3)c2)CC1 ZINC000095523684 222348194 /nfs/dbraw/zinc/34/81/94/222348194.db2.gz IXFGFSSCLKAPQB-LJQANCHMSA-N 1 1 390.528 0.338 50 0 GCAAMO CCN1CC2(CC1=O)CCN(C(=O)CC[N@H+](C)[C@@H]1CCS(=O)(=O)C1)CC2 ZINC000095525697 222351105 /nfs/dbraw/zinc/35/11/05/222351105.db2.gz GCTPUGWRQUPADP-OAHLLOKOSA-N 1 1 385.530 0.356 50 0 GCAAMO CCN1CC2(CC1=O)CCN(C(=O)CC[N@@H+](C)[C@@H]1CCS(=O)(=O)C1)CC2 ZINC000095525697 222351107 /nfs/dbraw/zinc/35/11/07/222351107.db2.gz GCTPUGWRQUPADP-OAHLLOKOSA-N 1 1 385.530 0.356 50 0 GCAAMO Cc1[nH+]ccn1Cc1nnc(C2CCN(C(=O)CN3CCCC3=O)CC2)n1C ZINC000096151940 222390977 /nfs/dbraw/zinc/39/09/77/222390977.db2.gz RSIOGBMFIWKQSM-UHFFFAOYSA-N 1 1 385.472 0.697 50 0 GCAAMO C[N@@H+]1C[C@H]2C[NH+](Cc3cccc(OCCN4CCOCC4)c3)C[C@@]2(C(=O)[O-])C1 ZINC000096152240 222391585 /nfs/dbraw/zinc/39/15/85/222391585.db2.gz NXSNXRIKPKWHOB-RXVVDRJESA-N 1 1 389.496 0.846 50 0 GCAAMO C[N@H+]1C[C@H]2C[NH+](Cc3cccc(OCCN4CCOCC4)c3)C[C@@]2(C(=O)[O-])C1 ZINC000096152240 222391588 /nfs/dbraw/zinc/39/15/88/222391588.db2.gz NXSNXRIKPKWHOB-RXVVDRJESA-N 1 1 389.496 0.846 50 0 GCAAMO C[NH+]1C[C@H]2C[N@H+](Cc3cccc(OCCN4CCOCC4)c3)C[C@@]2(C(=O)[O-])C1 ZINC000096152240 222391590 /nfs/dbraw/zinc/39/15/90/222391590.db2.gz NXSNXRIKPKWHOB-RXVVDRJESA-N 1 1 389.496 0.846 50 0 GCAAMO C[NH+]1C[C@H]2C[N@@H+](Cc3cccc(OCCN4CCOCC4)c3)C[C@@]2(C(=O)[O-])C1 ZINC000096152240 222391593 /nfs/dbraw/zinc/39/15/93/222391593.db2.gz NXSNXRIKPKWHOB-RXVVDRJESA-N 1 1 389.496 0.846 50 0 GCAAMO CC(=O)NCC(=O)N1CC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)[C@H](O)C1 ZINC000071762112 534317958 /nfs/dbraw/zinc/31/79/58/534317958.db2.gz AGLSJLXWBATGFD-QZTJIDSGSA-N 1 1 378.448 0.046 50 0 GCAAMO Cn1c(CN2CCN(C)CC2)nnc1C1CC[NH+](Cc2cccnc2N)CC1 ZINC000096131894 570211456 /nfs/dbraw/zinc/21/14/56/570211456.db2.gz XXAXUGMZHVIZOZ-UHFFFAOYSA-N 1 1 384.532 0.919 50 0 GCAAMO CS(=O)(=O)N(CC(=O)NCCC[NH+]1CCOCC1)c1ccc(F)c(F)c1 ZINC000019991873 570234243 /nfs/dbraw/zinc/23/42/43/570234243.db2.gz UYCPVDZWVIXUST-UHFFFAOYSA-N 1 1 391.440 0.569 50 0 GCAAMO Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCC[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000097631961 570247478 /nfs/dbraw/zinc/24/74/78/570247478.db2.gz SOKXGKBGHAEYGF-ZDUSSCGKSA-N 1 1 382.486 0.717 50 0 GCAAMO Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCC[N@H+]1CCC[C@H](C(N)=O)C1 ZINC000097631961 570247481 /nfs/dbraw/zinc/24/74/81/570247481.db2.gz SOKXGKBGHAEYGF-ZDUSSCGKSA-N 1 1 382.486 0.717 50 0 GCAAMO Cc1[nH+]ccn1CCN(C)C(=O)NC1CCN(C(=O)N2CCOCC2)CC1 ZINC000584901779 570271023 /nfs/dbraw/zinc/27/10/23/570271023.db2.gz NSJDQDOJUQJCCZ-UHFFFAOYSA-N 1 1 378.477 0.750 50 0 GCAAMO COc1cccc(N2C(=O)C[C@H]([NH2+]Cc3ccc(S(N)(=O)=O)cc3)C2=O)c1 ZINC000100541686 570273099 /nfs/dbraw/zinc/27/30/99/570273099.db2.gz DVLLZRINHITLFZ-INIZCTEOSA-N 1 1 389.433 0.764 50 0 GCAAMO CCOC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)NC[C@H](C)CC)co2)CC1 ZINC000034677402 570294019 /nfs/dbraw/zinc/29/40/19/570294019.db2.gz NJEQPFXEYQQFMT-HZPDHXFCSA-N 1 1 382.505 0.966 50 0 GCAAMO CC(C)[C@H](CNC(=O)CCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCOCC1 ZINC000023195771 570349619 /nfs/dbraw/zinc/34/96/19/570349619.db2.gz SFNDZRRWIDZBHP-KRWDZBQOSA-N 1 1 383.514 0.740 50 0 GCAAMO COCCC[NH2+]Cc1ccc(OC)cc1OC[C@H](O)CN1CCN(C)CC1 ZINC000023361118 570356818 /nfs/dbraw/zinc/35/68/18/570356818.db2.gz PVLQBKCXGVKDRV-GOSISDBHSA-N 1 1 381.517 0.808 50 0 GCAAMO C[C@@H]1CCCC[N@H+]1CCNS(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C ZINC000005026247 570399922 /nfs/dbraw/zinc/39/99/22/570399922.db2.gz VOEHBRXORVXGPD-CYBMUJFWSA-N 1 1 394.497 0.390 50 0 GCAAMO NC(=O)c1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CC[NH+]2CCOCC2)cc1 ZINC000222695434 570421343 /nfs/dbraw/zinc/42/13/43/570421343.db2.gz LHMHVVHXLWCVPA-IAGOWNOFSA-N 1 1 377.441 0.160 50 0 GCAAMO O=C(CCC[NH+]1CCOCC1)N[C@@H]1CCOC[C@H]1Oc1ccc(CO)cc1 ZINC000223387856 570463116 /nfs/dbraw/zinc/46/31/16/570463116.db2.gz SBDNZENWQJEYTN-RTBURBONSA-N 1 1 378.469 0.944 50 0 GCAAMO COc1cccc(C[NH+]2CCN(c3nc(CN4CCOCC4)cc(=O)[nH]3)CC2)c1 ZINC000035925367 570479649 /nfs/dbraw/zinc/47/96/49/570479649.db2.gz GYJIVVLPWSRGED-UHFFFAOYSA-N 1 1 399.495 0.933 50 0 GCAAMO O=C(CCC(=O)NCc1ccc2c(c1)OCO2)NCCC[NH+]1CCOCC1 ZINC000023234577 570533966 /nfs/dbraw/zinc/53/39/66/570533966.db2.gz QEWSJNDGRIKLCJ-UHFFFAOYSA-N 1 1 377.441 0.650 50 0 GCAAMO CC(C)[C@@H](CNC(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CC[NH+](C)CC1 ZINC000022916396 570572249 /nfs/dbraw/zinc/57/22/49/570572249.db2.gz JNESWUFHRIZIHO-MRXNPFEDSA-N 1 1 383.518 0.728 50 0 GCAAMO COc1cc(C[NH2+]CCNC(C)=O)ccc1OC[C@@H](O)CN1CCSCC1 ZINC000011838657 570586684 /nfs/dbraw/zinc/58/66/84/570586684.db2.gz XEVBIQIVJIOYGJ-KRWDZBQOSA-N 1 1 397.541 0.709 50 0 GCAAMO CN(CCc1cnn(C)c1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CCc1ccccc1 ZINC000012074886 570605097 /nfs/dbraw/zinc/60/50/97/570605097.db2.gz VUINVJNAVDWXGL-LJQANCHMSA-N 1 1 383.496 0.854 50 0 GCAAMO CN(CCc1cnn(C)c1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1CCc1ccccc1 ZINC000012074886 570605101 /nfs/dbraw/zinc/60/51/01/570605101.db2.gz VUINVJNAVDWXGL-LJQANCHMSA-N 1 1 383.496 0.854 50 0 GCAAMO CN(CC[N@@H+]1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1)S(C)(=O)=O ZINC000229886192 570667364 /nfs/dbraw/zinc/66/73/64/570667364.db2.gz GWVVSEHULWHCLT-GOSISDBHSA-N 1 1 395.573 0.807 50 0 GCAAMO CN(CC[N@H+]1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1)S(C)(=O)=O ZINC000229886192 570667366 /nfs/dbraw/zinc/66/73/66/570667366.db2.gz GWVVSEHULWHCLT-GOSISDBHSA-N 1 1 395.573 0.807 50 0 GCAAMO COCC[NH+]1CCN(C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(F)cc2)CC1 ZINC000012587026 570685406 /nfs/dbraw/zinc/68/54/06/570685406.db2.gz HAWXAXSQNAPPLD-GOSISDBHSA-N 1 1 392.475 0.307 50 0 GCAAMO CC(C)C[N@H+]1CCO[C@@H](CNC(=O)c2ccccc2CN2C(=O)CNC2=O)C1 ZINC000025393815 570749939 /nfs/dbraw/zinc/74/99/39/570749939.db2.gz BYQRTEOIKOQYNN-INIZCTEOSA-N 1 1 388.468 0.825 50 0 GCAAMO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](C2CCOCC2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000065398332 570766177 /nfs/dbraw/zinc/76/61/77/570766177.db2.gz HAPQDONLDAOIAL-BZLDKRAPSA-N 1 1 386.448 0.770 50 0 GCAAMO CNC(=O)C[N@@H+](C)C[C@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000067818789 570792258 /nfs/dbraw/zinc/79/22/58/570792258.db2.gz XBUKVWYUYALNQU-LJQANCHMSA-N 1 1 379.457 0.235 50 0 GCAAMO CNC(=O)C[N@@H+](C)C[C@@]1(O)CCCN(Cc2cccc(OC)c2OC)C1=O ZINC000067818790 570792862 /nfs/dbraw/zinc/79/28/62/570792862.db2.gz XBUKVWYUYALNQU-IBGZPJMESA-N 1 1 379.457 0.235 50 0 GCAAMO Cn1cc(CN2CCC([N@H+]3CCC[C@@H](C(=O)N4CCOCC4)C3)CC2)cn1 ZINC000067909158 570796934 /nfs/dbraw/zinc/79/69/34/570796934.db2.gz GUSDSDZOEQVITM-GOSISDBHSA-N 1 1 375.517 0.955 50 0 GCAAMO COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(C(=O)c3ccnn3C)CC2)C1 ZINC000071524653 570839584 /nfs/dbraw/zinc/83/95/84/570839584.db2.gz GEHRPUGMQFSGKN-HNNXBMFYSA-N 1 1 377.489 0.499 50 0 GCAAMO Cn1ccc(C(=O)N2CCC([N@H+]3CCC[C@H](C(=O)N4CCOCC4)C3)CC2)n1 ZINC000071681226 570842301 /nfs/dbraw/zinc/84/23/01/570842301.db2.gz RDJDHULDRJQNCA-INIZCTEOSA-N 1 1 389.500 0.596 50 0 GCAAMO COC(=O)[C@H](CC(C)C)NC(=O)CN1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000032836274 570845978 /nfs/dbraw/zinc/84/59/78/570845978.db2.gz CBOODCODPHPWKR-INIZCTEOSA-N 1 1 398.548 0.613 50 0 GCAAMO COC(=O)[C@H](CC(C)C)NC(=O)CN1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000032836274 570845979 /nfs/dbraw/zinc/84/59/79/570845979.db2.gz CBOODCODPHPWKR-INIZCTEOSA-N 1 1 398.548 0.613 50 0 GCAAMO CCn1ccc(C(=O)N2CCC([N@H+]3CCC[C@H](C(=O)NCCOC)C3)CC2)n1 ZINC000071749505 570846451 /nfs/dbraw/zinc/84/64/51/570846451.db2.gz ICRTVXXFMXXZOJ-INIZCTEOSA-N 1 1 391.516 0.982 50 0 GCAAMO O=C(c1cnccn1)N1CCC([N@H+]2CCC[C@H](C(=O)N3CCOCC3)C2)CC1 ZINC000071764124 570850749 /nfs/dbraw/zinc/85/07/49/570850749.db2.gz DTPDWFDXVGDDOA-INIZCTEOSA-N 1 1 387.484 0.652 50 0 GCAAMO O=C(NC1CC1)[C@@H]1CCC[N@H+](C2CCN(C(=O)c3ccn4nnnc4c3)CC2)C1 ZINC000071763542 570851154 /nfs/dbraw/zinc/85/11/54/570851154.db2.gz IGTYMVCRROBUMN-OAHLLOKOSA-N 1 1 397.483 0.720 50 0 GCAAMO COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(C(=O)c3cc(C)n[nH]3)CC2)C1 ZINC000071775520 570852618 /nfs/dbraw/zinc/85/26/18/570852618.db2.gz PRJMRYIKVLRSDJ-HNNXBMFYSA-N 1 1 377.489 0.797 50 0 GCAAMO COCCNC(=O)[C@H]1CCC[N@@H+](C2CCN(C(=O)c3cc(C)[nH]n3)CC2)C1 ZINC000071775520 570852621 /nfs/dbraw/zinc/85/26/21/570852621.db2.gz PRJMRYIKVLRSDJ-HNNXBMFYSA-N 1 1 377.489 0.797 50 0 GCAAMO COCCNC(=O)[C@H]1CCC[N@H+](C2CCN(C(=O)c3cc(C)[nH]n3)CC2)C1 ZINC000071775520 570852626 /nfs/dbraw/zinc/85/26/26/570852626.db2.gz PRJMRYIKVLRSDJ-HNNXBMFYSA-N 1 1 377.489 0.797 50 0 GCAAMO NC(=O)c1noc(CN2CCC([N@H+]3CCC[C@@H](C(=O)NC4CC4)C3)CC2)n1 ZINC000071775736 570853337 /nfs/dbraw/zinc/85/33/37/570853337.db2.gz YDRQXMKXZCIMSV-GFCCVEGCSA-N 1 1 376.461 0.124 50 0 GCAAMO CC[N@@H+](Cc1ccncc1)[C@@H]1CCCN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1 ZINC000072143122 570869729 /nfs/dbraw/zinc/86/97/29/570869729.db2.gz HHAZXHDHVCJEQZ-QGZVFWFLSA-N 1 1 385.468 0.753 50 0 GCAAMO CN1c2ccccc2C2(CCN(C(=O)[C@@H]3CCC[N@@H+](CC(N)=O)C3)CC2)C1=O ZINC000072148103 570872737 /nfs/dbraw/zinc/87/27/37/570872737.db2.gz ANWIAFBSBSCLBC-OAHLLOKOSA-N 1 1 384.480 0.721 50 0 GCAAMO COc1ccc(CC[N@@H+](C)[C@@H]2CCCN(C(=O)CNC(N)=O)C2)cc1OC ZINC000072150919 570873256 /nfs/dbraw/zinc/87/32/56/570873256.db2.gz DLAYWWDNXABOLU-OAHLLOKOSA-N 1 1 378.473 0.837 50 0 GCAAMO CC(C)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1nc(-c2ccncc2)no1 ZINC000012579873 570876938 /nfs/dbraw/zinc/87/69/38/570876938.db2.gz LKKITFQCPAWZMZ-HNNXBMFYSA-N 1 1 386.456 0.937 50 0 GCAAMO CC(C)C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1nc(-c2ccncc2)no1 ZINC000012579873 570876942 /nfs/dbraw/zinc/87/69/42/570876942.db2.gz LKKITFQCPAWZMZ-HNNXBMFYSA-N 1 1 386.456 0.937 50 0 GCAAMO CN(Cc1ccc(C[N@@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)o1)S(C)(=O)=O ZINC000299799826 570897663 /nfs/dbraw/zinc/89/76/63/570897663.db2.gz TZADGQCMUXRMIX-HOTGVXAUSA-N 1 1 381.458 0.608 50 0 GCAAMO CN(Cc1ccc(C[N@H+]2CC[C@@H]3OCc4cnnn4[C@H]3C2)o1)S(C)(=O)=O ZINC000299799826 570897667 /nfs/dbraw/zinc/89/76/67/570897667.db2.gz TZADGQCMUXRMIX-HOTGVXAUSA-N 1 1 381.458 0.608 50 0 GCAAMO CCOCCC[N@H+]1CC[C@H](N[C@@H](C)C(=O)N2CCN(C(C)=O)CC2)[C@H](C)C1 ZINC000097164301 570901203 /nfs/dbraw/zinc/90/12/03/570901203.db2.gz KAXRWMBPXYSZTP-AOIWGVFYSA-N 1 1 382.549 0.792 50 0 GCAAMO Cc1c(C)n2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000023115105 570908541 /nfs/dbraw/zinc/90/85/41/570908541.db2.gz KUNAYMPXEPXVAB-VXGBXAGGSA-N 1 1 388.472 0.412 50 0 GCAAMO C[C@H](O)[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]21 ZINC000105353180 570921937 /nfs/dbraw/zinc/92/19/37/570921937.db2.gz IRPYICWEKOXUOT-PTIKFLCOSA-N 1 1 375.400 0.725 50 0 GCAAMO CCCC[N@@H+](CC)CCNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O ZINC000004731124 570942422 /nfs/dbraw/zinc/94/24/22/570942422.db2.gz JKRTUFPYDKNBPP-UHFFFAOYSA-N 1 1 387.484 0.751 50 0 GCAAMO Cc1cccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN(C)C)c1 ZINC000045944138 571005194 /nfs/dbraw/zinc/00/51/94/571005194.db2.gz HFBPIGYOKWRFIA-UHFFFAOYSA-N 1 1 382.530 0.369 50 0 GCAAMO CN1C[C@@H]([NH3+])C[C@H]1C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1 ZINC000091433719 571007782 /nfs/dbraw/zinc/00/77/82/571007782.db2.gz BVUJUMUNFZUFIM-RDJZCZTQSA-N 1 1 388.516 0.215 50 0 GCAAMO C[N@@H+](CCO)C[C@@H]1CN(c2ncccc2C(=O)N2CCCCC2)C[C@@H]1CO ZINC000091444460 571008151 /nfs/dbraw/zinc/00/81/51/571008151.db2.gz SFGVKKGBVSQFFS-IAGOWNOFSA-N 1 1 376.501 0.677 50 0 GCAAMO Cc1cccc(OCCNC(=O)C[N@@H+]2CC[C@@H](OCCN3CCOCC3)C2)c1 ZINC000084211256 571009532 /nfs/dbraw/zinc/00/95/32/571009532.db2.gz SSUYHQSLORKVEK-HXUWFJFHSA-N 1 1 391.512 0.913 50 0 GCAAMO Cc1cccc(OCCNC(=O)C[N@H+]2CC[C@@H](OCCN3CCOCC3)C2)c1 ZINC000084211256 571009535 /nfs/dbraw/zinc/00/95/35/571009535.db2.gz SSUYHQSLORKVEK-HXUWFJFHSA-N 1 1 391.512 0.913 50 0 GCAAMO C[NH+]1CCN(C[C@@H]2CN(C(=O)COc3ccc(F)cc3F)C[C@@H]2CO)CC1 ZINC000091548259 571013639 /nfs/dbraw/zinc/01/36/39/571013639.db2.gz AXWKCMPREOAIDZ-HUUCEWRRSA-N 1 1 383.439 0.658 50 0 GCAAMO COCCN1C[C@@]2(CCCN(C(=O)CCN3CC[NH+](C)CC3)C2)CCC1=O ZINC000091643780 571020629 /nfs/dbraw/zinc/02/06/29/571020629.db2.gz WLJRDCQKMGSAEC-FQEVSTJZSA-N 1 1 380.533 0.502 50 0 GCAAMO COc1ccccc1CC(=O)N1C[C@H](CO)[C@H](C[N@H+]2CCCN(C)CC2)C1 ZINC000091792810 571030832 /nfs/dbraw/zinc/03/08/32/571030832.db2.gz ISEDGVWSORSLRL-RTBURBONSA-N 1 1 375.513 0.942 50 0 GCAAMO COc1ccccc1CC(=O)N1C[C@H](CO)[C@H](CN2CCC[N@H+](C)CC2)C1 ZINC000091792810 571030834 /nfs/dbraw/zinc/03/08/34/571030834.db2.gz ISEDGVWSORSLRL-RTBURBONSA-N 1 1 375.513 0.942 50 0 GCAAMO COc1ccccc1CC(=O)N1C[C@H](CO)[C@H](CN2CCC[N@@H+](C)CC2)C1 ZINC000091792810 571030837 /nfs/dbraw/zinc/03/08/37/571030837.db2.gz ISEDGVWSORSLRL-RTBURBONSA-N 1 1 375.513 0.942 50 0 GCAAMO CSc1ncc(C(=O)N2C[C@H](CO)[C@H](C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)C2)cn1 ZINC000091892961 571035170 /nfs/dbraw/zinc/03/51/70/571035170.db2.gz AGMFOKHLDXFOEN-OCVGTWLNSA-N 1 1 380.514 0.988 50 0 GCAAMO CN(C)S(=O)(=O)N1CC[C@]2(O)CC[N@@H+](Cc3cccc4nonc43)C[C@@H]2C1 ZINC000095378564 571065683 /nfs/dbraw/zinc/06/56/83/571065683.db2.gz UBQPKJXHLZDICI-RHSMWYFYSA-N 1 1 395.485 0.288 50 0 GCAAMO C[C@H](C[NH+]1CCOCC1)N(C)c1ncnc2c1ncn2C[C@@H](O)[C@@H]1CCCO1 ZINC000888098013 1192445242 /nfs/dbraw/zinc/44/52/42/1192445242.db2.gz XCEGGMRENSHBQY-OAGGEKHMSA-N 1 1 390.488 0.523 50 0 GCAAMO CC[NH+](CC)C[C@@H](O)COc1cc(CN2CCN(CCO)CC2)ccc1OC ZINC000023359768 1187579399 /nfs/dbraw/zinc/57/93/99/1187579399.db2.gz DFBVPLUVWZRZJZ-LJQANCHMSA-N 1 1 395.544 0.887 50 0 GCAAMO CCOCC(=O)N[C@]1(C)CCOC2(CC[NH+](Cc3cncn3C)CC2)[C@H]1O ZINC001772700568 1187631063 /nfs/dbraw/zinc/63/10/63/1187631063.db2.gz 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399.451 0.125 50 0 GCAAMO O=C(C1CCOCC1)N1C[C@H]2C[N@@H+](CCn3cc(Cl)cn3)C[C@@]2(CO)C1 ZINC001772710341 1187653247 /nfs/dbraw/zinc/65/32/47/1187653247.db2.gz QCFXKIIYANIYSH-QAPCUYQASA-N 1 1 382.892 0.716 50 0 GCAAMO CCOCC(=O)N[C@]1(C)CCOC2(CCN(c3cc(N)[nH+]cn3)CC2)[C@H]1O ZINC001772712600 1187658198 /nfs/dbraw/zinc/65/81/98/1187658198.db2.gz UQWHYAJIFZUJAS-DLBZAZTESA-N 1 1 379.461 0.090 50 0 GCAAMO Cn1ccnc1C(=O)N1CCC2(C[C@@H](C(=O)N3CCOCC3)[N@@H+](C)C2)CC1 ZINC000257183041 1189470762 /nfs/dbraw/zinc/47/07/62/1189470762.db2.gz QQWKSKUVOQRJAE-HNNXBMFYSA-N 1 1 375.473 0.205 50 0 GCAAMO CS(=O)(=O)N1CCC(c2nnc3n2CC[N@@H+](C2CCOCC2)CC3)CC1 ZINC000675014435 1189668472 /nfs/dbraw/zinc/66/84/72/1189668472.db2.gz JYPQFWWXEGQXDK-UHFFFAOYSA-N 1 1 383.518 0.454 50 0 GCAAMO Cc1cncc(C(=O)N2CCC3(CC2)[NH2+][C@H](C(=O)N(C)C)Cc2nc[nH]c23)c1 ZINC000675015681 1189668495 /nfs/dbraw/zinc/66/84/95/1189668495.db2.gz ZSNMKUZSIRYYGS-INIZCTEOSA-N 1 1 382.468 0.847 50 0 GCAAMO 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394.497 0.766 50 0 GCAAMO Cn1ccnc1C(=O)c1ccc(NC(=O)C(=O)NCCC[NH+]2CCOCC2)cc1 ZINC000040284696 1200308885 /nfs/dbraw/zinc/30/88/85/1200308885.db2.gz GTFWFMAXGLTZML-UHFFFAOYSA-N 1 1 399.451 0.428 50 0 GCAAMO C[C@@H](C(=O)Nc1ccc(OCC(=O)N2CCOCC2)cc1)N1CC[NH+](C)CC1 ZINC000823789511 1201608990 /nfs/dbraw/zinc/60/89/90/1201608990.db2.gz YWRMXJWOYYIQBF-INIZCTEOSA-N 1 1 390.484 0.499 50 0 GCAAMO COc1c[nH]c(C(=O)N[C@@H]2C3CN4CC2(c2ccccc2)C[N@H+](C3)CC4)cc1=O ZINC000824528201 1201644886 /nfs/dbraw/zinc/64/48/86/1201644886.db2.gz GFQWYLADNLLLEA-YOMPXFNTSA-N 1 1 394.475 0.681 50 0 GCAAMO COc1c[nH]c(C(=O)N[C@@H]2C3CN4CC2(c2ccccc2)C[N@@H+](C3)CC4)cc1=O ZINC000824528201 1201644889 /nfs/dbraw/zinc/64/48/89/1201644889.db2.gz GFQWYLADNLLLEA-YOMPXFNTSA-N 1 1 394.475 0.681 50 0 GCAAMO Cn1cccc1C(=O)C(=O)N[C@H]1C2CN3CC1(c1ccccc1)C[N@H+](C2)CC3 ZINC000827608551 1201704608 /nfs/dbraw/zinc/70/46/08/1201704608.db2.gz RZGXEMAFVIPMQA-BRFBUHTJSA-N 1 1 378.476 0.892 50 0 GCAAMO Cn1cccc1C(=O)C(=O)N[C@H]1C2CN3CC1(c1ccccc1)C[N@@H+](C2)CC3 ZINC000827608551 1201704611 /nfs/dbraw/zinc/70/46/11/1201704611.db2.gz RZGXEMAFVIPMQA-BRFBUHTJSA-N 1 1 378.476 0.892 50 0 GCAAMO C[N@H+](CCC(=O)NCc1ccccc1-n1ccnc1)[C@H]1CCS(=O)(=O)C1 ZINC000828026942 1201713362 /nfs/dbraw/zinc/71/33/62/1201713362.db2.gz LGRIKTBZUQIMCP-INIZCTEOSA-N 1 1 376.482 0.998 50 0 GCAAMO C[N@@H+](CCC(=O)NCc1ccccc1-n1ccnc1)[C@H]1CCS(=O)(=O)C1 ZINC000828026942 1201713369 /nfs/dbraw/zinc/71/33/69/1201713369.db2.gz LGRIKTBZUQIMCP-INIZCTEOSA-N 1 1 376.482 0.998 50 0 GCAAMO COCCN1C(=O)N(C)C(=O)[C@]12CC[N@@H+](Cc1ccc(C(=O)OC)cc1)C2 ZINC000581782931 1201897964 /nfs/dbraw/zinc/89/79/64/1201897964.db2.gz WQHQJAKGJLGUAS-LJQANCHMSA-N 1 1 375.425 0.958 50 0 GCAAMO Cc1cc(C(=O)N2CCC3(C[C@H](CN4CCOCC4)[N@@H+](C)C3)CC2)n(C)n1 ZINC000581802384 1201898548 /nfs/dbraw/zinc/89/85/48/1201898548.db2.gz HEVLTOWGJLQFKX-QGZVFWFLSA-N 1 1 375.517 0.987 50 0 GCAAMO Cc1cc(C(=O)N2CCC3(C[C@@H](C(=O)N4CCOCC4)[N@@H+](C)C3)CC2)n(C)n1 ZINC000581803281 1201899046 /nfs/dbraw/zinc/89/90/46/1201899046.db2.gz XZGXIMRZPUSXNG-KRWDZBQOSA-N 1 1 389.500 0.514 50 0 GCAAMO COCCCNC(=O)N1CCC2(C[C@H](C(=O)N3CCOCC3)[N@@H+](C)C2)CC1 ZINC000581803463 1201899061 /nfs/dbraw/zinc/89/90/61/1201899061.db2.gz YXBAOCRPIBXOMM-MRXNPFEDSA-N 1 1 382.505 0.378 50 0 GCAAMO C[NH+]1CCN([C@H]2CN(C(=O)NCc3cnn(-c4ccccc4)c3)C[C@@H]2O)CC1 ZINC000426578603 529776407 /nfs/dbraw/zinc/77/64/07/529776407.db2.gz NATVUNRXOYAWBW-OALUTQOASA-N 1 1 384.484 0.374 50 0 GCAAMO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]([C@H](C)O)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000245326083 212134894 /nfs/dbraw/zinc/13/48/94/212134894.db2.gz IXUGXRFAPZBLMB-DYXJXGRVSA-N 1 1 375.400 0.725 50 0 GCAAMO CC(=O)N1CCN(C(=O)[C@@H](C)N2CC[C@@H](OCC[NH+]3CCCCC3)C2)CC1 ZINC000229880992 206260188 /nfs/dbraw/zinc/26/01/88/206260188.db2.gz VCPSEROHBTWMQQ-IEBWSBKVSA-N 1 1 380.533 0.642 50 0 GCAAMO CNS(=O)(=O)c1cc(C(=O)N2CC[N@H+](C[C@H](C)O)C[C@H]2C)ccc1OC ZINC000225335753 206258666 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