smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccccc1OC ZINC000020929921 520289208 /nfs/dbraw/zinc/28/92/08/520289208.db2.gz SYRGJUSBRRWWJK-UHFFFAOYSA-N 1 1 443.179 5.299 10 0 IKAEMO CCc1c(C)sc2c1CC[N@@H+](Cc1nc(-c3ccccc3)oc1C)[C@@H]2c1ccccc1 ZINC000021045832 523717787 /nfs/dbraw/zinc/71/77/87/523717787.db2.gz IQCYWYMUQWKQFZ-RUZDIDTESA-N 1 1 428.601 6.730 10 0 IKAEMO COc1ccc(NC(=O)CC[C@H]2CCC[N@@H+](Cc3ccc4cc(F)ccc4n3)C2)c(C)c1 ZINC000012318753 524485125 /nfs/dbraw/zinc/48/51/25/524485125.db2.gz DBXWTHZJMZUBNK-LJQANCHMSA-N 1 1 435.543 5.322 10 0 IKAEMO COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CC[N@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000035167481 524765215 /nfs/dbraw/zinc/76/52/15/524765215.db2.gz DWOZTHQLQITVLA-QPVYNBJUSA-N 1 1 444.575 5.155 10 0 IKAEMO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@@H+](Cc2ccsc2)C1 ZINC000020910244 525007362 /nfs/dbraw/zinc/00/73/62/525007362.db2.gz RSGMCRHSCRLRKT-JOCHJYFZSA-N 1 1 426.589 5.955 10 0 IKAEMO C[C@H](c1ccon1)[N@@H+](C)C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000012184341 526160577 /nfs/dbraw/zinc/16/05/77/526160577.db2.gz BIRUZRKNHSQLMS-QGZVFWFLSA-N 1 1 438.959 5.242 10 0 IKAEMO Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[NH+]1CCC([C@H](O)c2cccnc2)CC1 ZINC000020598538 526728712 /nfs/dbraw/zinc/72/87/12/526728712.db2.gz ZBWZVGRKOIXJFQ-MHZLTWQESA-N 1 1 439.559 5.658 10 0 IKAEMO COc1ccccc1C[NH2+]Cc1cccc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000013720293 556289359 /nfs/dbraw/zinc/28/93/59/556289359.db2.gz OCHPCCVUXJMPQR-UHFFFAOYSA-N 1 1 432.347 5.879 10 0 IKAEMO COc1ccccc1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(F)cc1 ZINC000013720407 556289389 /nfs/dbraw/zinc/28/93/89/556289389.db2.gz SMSGIZRYWBTOQV-UHFFFAOYSA-N 1 1 430.317 5.466 10 0 IKAEMO COc1ccccc1C[NH2+]Cc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000013720813 556290043 /nfs/dbraw/zinc/29/00/43/556290043.db2.gz YEVOUROFKVGAPE-UHFFFAOYSA-N 1 1 442.353 5.335 10 0 IKAEMO O=C(/C=C/c1cccs1)NCCOc1ccc(C[N@H+]2CCCC[C@H]2c2cccnc2)cc1 ZINC000011909265 556374655 /nfs/dbraw/zinc/37/46/55/556374655.db2.gz KLIYXVZGIPOMHB-SDQWYYNMSA-N 1 1 447.604 5.079 10 0 IKAEMO Cc1ccccc1-c1ccc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)cc1 ZINC000014886827 556455431 /nfs/dbraw/zinc/45/54/31/556455431.db2.gz IZTCKFANKIHNDE-VPUSJEBWSA-N 1 1 425.576 5.070 10 0 IKAEMO C[C@@H](C[N@@H+](C)CCc1ccccc1)[C@@](Cc1ccccc1)(OC(=O)C1CC1)c1ccccc1 ZINC000032105875 556529871 /nfs/dbraw/zinc/52/98/71/556529871.db2.gz XHHFHXFMUPLIHH-QABMSTFYSA-N 1 1 441.615 5.888 10 0 IKAEMO COc1ccccc1[C@@H]1[C@@H]2CCCC[C@@]2(O)CC[N@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000020353008 557009405 /nfs/dbraw/zinc/00/94/05/557009405.db2.gz DWOZTHQLQITVLA-MLKSZZLFSA-N 1 1 444.575 5.155 10 0 IKAEMO Cc1ccc2c(cc[nH+]c2Nc2ccc(Cl)cc2)c1Nc1ncccc1-c1ccncn1 ZINC000045245543 563126600 /nfs/dbraw/zinc/12/66/00/563126600.db2.gz KKUNUMXHGLIOMX-UHFFFAOYSA-N 1 1 438.922 6.536 10 0 IKAEMO Fc1cccc(F)c1-c1c[nH]nc1[C@H]1CCC[N@@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000019840056 569330354 /nfs/dbraw/zinc/33/03/54/569330354.db2.gz LGEYZXIKCVWXFB-SFHVURJKSA-N 1 1 447.489 5.317 10 0 IKAEMO CCOc1cc(C[NH2+]CCN(CC)CC)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874774 520713272 /nfs/dbraw/zinc/71/32/72/520713272.db2.gz QAXHZLVKUXUFNG-UHFFFAOYSA-N 1 1 449.433 5.167 10 0 IKAEMO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@@H+](Cc2cccs2)C1 ZINC000020782650 525006398 /nfs/dbraw/zinc/00/63/98/525006398.db2.gz PKLHIQGXQCCSBZ-NRFANRHFSA-N 1 1 426.589 5.955 10 0 IKAEMO C[C@@H](c1ccon1)[N@@H+](C)C1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CC1 ZINC000012184345 526153832 /nfs/dbraw/zinc/15/38/32/526153832.db2.gz BIRUZRKNHSQLMS-KRWDZBQOSA-N 1 1 438.959 5.242 10 0 IKAEMO Fc1ccccc1-c1cnc(-c2cccnc2)nc1[C@H]1CCC[N@@H+](Cc2ccsc2)C1 ZINC000020254590 526405070 /nfs/dbraw/zinc/40/50/70/526405070.db2.gz DPWXNTYRGYRSID-FQEVSTJZSA-N 1 1 430.552 5.786 10 0 IKAEMO Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1C[NH+]1CCC([C@@H](O)c2cccnc2)CC1 ZINC000020598537 526728432 /nfs/dbraw/zinc/72/84/32/526728432.db2.gz ZBWZVGRKOIXJFQ-HHHXNRCGSA-N 1 1 439.559 5.658 10 0 IKAEMO Clc1ccccc1-c1cncnc1[C@@H]1CCC[N@@H+](Cc2cnn(-c3ccccc3)c2)C1 ZINC000020500689 526983682 /nfs/dbraw/zinc/98/36/82/526983682.db2.gz CXYAGOSXMMMNRT-HXUWFJFHSA-N 1 1 429.955 5.362 10 0 IKAEMO O=C1CC[C@@H]2C[N@@H+](Cc3ccccn3)CC[C@@H]2N1CCC(c1ccccc1)c1ccccc1 ZINC000012247564 526994165 /nfs/dbraw/zinc/99/41/65/526994165.db2.gz WMICSWQKYOJQNL-NAKRPHOHSA-N 1 1 439.603 5.117 10 0 IKAEMO O=C(c1ccco1)N(c1ccc(F)cc1)C1CC[NH+](Cc2ccc(F)c(Cl)c2)CC1 ZINC000034683512 555819096 /nfs/dbraw/zinc/81/90/96/555819096.db2.gz RZFOVUYOVPGKLU-UHFFFAOYSA-N 1 1 430.882 5.523 10 0 IKAEMO CCOc1cccc(C[NH2+]Cc2ccccc2OC)c1OCc1ccc(Cl)cc1Cl ZINC000013720856 556290030 /nfs/dbraw/zinc/29/00/30/556290030.db2.gz AAXMNUYEQRFEIZ-UHFFFAOYSA-N 1 1 446.374 6.270 10 0 IKAEMO COc1ccc(NC(=O)[C@@H]2CC23CC[NH+](Cc2nc4ccccc4s2)CC3)cc1Cl ZINC000012080302 556398600 /nfs/dbraw/zinc/39/86/00/556398600.db2.gz LKCFWNCBVIXALN-INIZCTEOSA-N 1 1 441.984 5.199 10 0 IKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000022936165 557052837 /nfs/dbraw/zinc/05/28/37/557052837.db2.gz MWWBLAQEUGNGCL-HXUWFJFHSA-N 1 1 437.809 5.255 10 0 IKAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000022936165 557052842 /nfs/dbraw/zinc/05/28/42/557052842.db2.gz MWWBLAQEUGNGCL-HXUWFJFHSA-N 1 1 437.809 5.255 10 0 IKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022936252 557052856 /nfs/dbraw/zinc/05/28/56/557052856.db2.gz LFCZDNUTPJLAEY-FQEVSTJZSA-N 1 1 437.411 5.545 10 0 IKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022936252 557052863 /nfs/dbraw/zinc/05/28/63/557052863.db2.gz LFCZDNUTPJLAEY-FQEVSTJZSA-N 1 1 437.411 5.545 10 0 IKAEMO CC[N@@H+]1CCC[C@H]1CNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000022936068 557053046 /nfs/dbraw/zinc/05/30/46/557053046.db2.gz YYXGXBNTMHHICC-NRFANRHFSA-N 1 1 443.418 6.300 10 0 IKAEMO CC[N@H+]1CCC[C@H]1CNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000022936068 557053047 /nfs/dbraw/zinc/05/30/47/557053047.db2.gz YYXGXBNTMHHICC-NRFANRHFSA-N 1 1 443.418 6.300 10 0 IKAEMO C[C@@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OC[N@H+]2C1 ZINC000169682253 557210050 /nfs/dbraw/zinc/21/00/50/557210050.db2.gz GRMUAQMHJKQVFL-GXGBQWNMSA-N 1 1 427.673 5.629 10 0 IKAEMO COc1ccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccc5ccccc5c3)c4=O)C2)cc1 ZINC000004237284 560197785 /nfs/dbraw/zinc/19/77/85/560197785.db2.gz OHOMFZCJNJJATQ-SQJMNOBHSA-N 1 1 436.555 5.296 10 0 biogenic IKAEMO CCCN[C@@H](c1c(Cl)cccc1Cl)[C@H]([NH2+]CCC)c1c(Cl)cccc1Cl ZINC000028764733 563063960 /nfs/dbraw/zinc/06/39/60/563063960.db2.gz ACPHZMSCUDSHAY-BGYRXZFFSA-N 1 1 434.238 7.082 10 0 IKAEMO Fc1ccccc1-c1cnc(-c2cccnc2)nc1[C@@H]1CCC[N@@H+](Cc2ccsc2)C1 ZINC000020254588 569358520 /nfs/dbraw/zinc/35/85/20/569358520.db2.gz DPWXNTYRGYRSID-HXUWFJFHSA-N 1 1 430.552 5.786 10 0 IKAEMO COc1ccc(-c2nc(C[N@H+]3CCC[C@@H](COc4ccccc4C)C3)c(C)o2)c(OC)c1 ZINC000012209666 523203428 /nfs/dbraw/zinc/20/34/28/523203428.db2.gz YWGFFRWBPJAFOW-HXUWFJFHSA-N 1 1 436.552 5.267 10 0 IKAEMO COc1cccc([C@@H]2CC[N@H+](Cc3nc(C4(c5ccc(C)cc5)CCCC4)no3)C2)c1OC ZINC000020600134 524118484 /nfs/dbraw/zinc/11/84/84/524118484.db2.gz FXQNVDSXYDDQNW-HXUWFJFHSA-N 1 1 447.579 5.245 10 0 IKAEMO COc1cccc([C@@H]2CC[N@@H+](Cc3nc(C4(c5ccc(C)cc5)CCCC4)no3)C2)c1OC ZINC000020600134 524118489 /nfs/dbraw/zinc/11/84/89/524118489.db2.gz FXQNVDSXYDDQNW-HXUWFJFHSA-N 1 1 447.579 5.245 10 0 IKAEMO COc1cccc([C@H]2CC[N@H+](Cc3nc(C4(c5ccc(C)cc5)CCCC4)no3)C2)c1OC ZINC000020600135 524179563 /nfs/dbraw/zinc/17/95/63/524179563.db2.gz FXQNVDSXYDDQNW-FQEVSTJZSA-N 1 1 447.579 5.245 10 0 IKAEMO COc1cccc([C@H]2CC[N@@H+](Cc3nc(C4(c5ccc(C)cc5)CCCC4)no3)C2)c1OC ZINC000020600135 524179571 /nfs/dbraw/zinc/17/95/71/524179571.db2.gz FXQNVDSXYDDQNW-FQEVSTJZSA-N 1 1 447.579 5.245 10 0 IKAEMO Cc1cccc2nc(C[NH2+]Cc3cn(-c4ccc(F)cc4)nc3-c3ccccc3Cl)cn21 ZINC000012298084 524988188 /nfs/dbraw/zinc/98/81/88/524988188.db2.gz KJRODDYZVXZSIL-UHFFFAOYSA-N 1 1 445.929 5.578 10 0 IKAEMO O=C(NCCC[N@H+]1CCc2ccccc2C1)c1ccc(N2CCCc3ccccc32)s1 ZINC000020985839 527674191 /nfs/dbraw/zinc/67/41/91/527674191.db2.gz VWDDHKQASCNGFV-UHFFFAOYSA-N 1 1 431.605 5.011 10 0 IKAEMO COc1ccccc1C[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000013720385 556289280 /nfs/dbraw/zinc/28/92/80/556289280.db2.gz YFGMXSVGWRUTGL-UHFFFAOYSA-N 1 1 446.772 5.980 10 0 IKAEMO CCCC[NH+](CCCC)CCCNCc1cn(Cc2ccccc2Cl)c2ccccc12 ZINC000013733966 556297195 /nfs/dbraw/zinc/29/71/95/556297195.db2.gz UQVHWCZJXFSUBD-UHFFFAOYSA-N 1 1 440.075 6.725 10 0 IKAEMO COc1cc(Br)cc(C[NH2+]Cc2ccccc2Cl)c1OCc1ccccc1 ZINC000010474095 556335961 /nfs/dbraw/zinc/33/59/61/556335961.db2.gz PUJIAUYTEGNEKX-UHFFFAOYSA-N 1 1 446.772 5.980 10 0 IKAEMO Cc1ccc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)c(C)c1 ZINC000011870236 556368519 /nfs/dbraw/zinc/36/85/19/556368519.db2.gz HEOUCKQBOQHUMP-GGAORHGYSA-N 1 1 430.514 5.335 10 0 IKAEMO O=C1CC[C@@H]2C[N@@H+](C3C4CC5CC(C4)CC3C5)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 ZINC000012040603 556390863 /nfs/dbraw/zinc/39/08/63/556390863.db2.gz CRAMUWDDWICWMJ-BRHPHVEVSA-N 1 1 446.557 5.343 10 0 IKAEMO C[C@@H](C[N@@H+](C)CCc1ccccc1)[C@](Cc1ccccc1)(OC(=O)C1CC1)c1ccccc1 ZINC000033717713 556567154 /nfs/dbraw/zinc/56/71/54/556567154.db2.gz XHHFHXFMUPLIHH-NGQVCNFZSA-N 1 1 441.615 5.888 10 0 IKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936322 557052754 /nfs/dbraw/zinc/05/27/54/557052754.db2.gz XNTLMKAZKYAABJ-LJQANCHMSA-N 1 1 427.803 5.800 10 0 IKAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936322 557052760 /nfs/dbraw/zinc/05/27/60/557052760.db2.gz XNTLMKAZKYAABJ-LJQANCHMSA-N 1 1 427.803 5.800 10 0 IKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936116 557052906 /nfs/dbraw/zinc/05/29/06/557052906.db2.gz BVILHXKDNNRKQC-FQEVSTJZSA-N 1 1 437.411 5.545 10 0 IKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936116 557052913 /nfs/dbraw/zinc/05/29/13/557052913.db2.gz BVILHXKDNNRKQC-FQEVSTJZSA-N 1 1 437.411 5.545 10 0 IKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000022936168 557053073 /nfs/dbraw/zinc/05/30/73/557053073.db2.gz MWWBLAQEUGNGCL-FQEVSTJZSA-N 1 1 437.809 5.255 10 0 IKAEMO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000022936168 557053074 /nfs/dbraw/zinc/05/30/74/557053074.db2.gz MWWBLAQEUGNGCL-FQEVSTJZSA-N 1 1 437.809 5.255 10 0 IKAEMO C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OC[N@H+]2C1 ZINC000169682254 557209922 /nfs/dbraw/zinc/20/99/22/557209922.db2.gz GRMUAQMHJKQVFL-ZUAAYVRYSA-N 1 1 427.673 5.629 10 0 IKAEMO C[C@H]1CC[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OC[N@H+]2C1 ZINC000169682256 557210264 /nfs/dbraw/zinc/21/02/64/557210264.db2.gz GRMUAQMHJKQVFL-YCDIWKDYSA-N 1 1 427.673 5.629 10 0 IKAEMO COc1cc2c(cc1OC)[C@@H]1C[C@H](C[C@@H]3CCCC[N@H+]31)OC(=O)CCc1ccc(cc1)O2 ZINC000004098778 560196152 /nfs/dbraw/zinc/19/61/52/560196152.db2.gz PXXNTAGJWPJAGM-VCOUNFBDSA-N 1 1 437.536 5.044 10 0 in-vitro IKAEMO COc1ccc(-c2c(OC)cc3c(c2OC)[C@@H](C)[N@H+](C)[C@@H](C)C3)c2cc(C)cc(OC)c12 ZINC000004654689 560198935 /nfs/dbraw/zinc/19/89/35/560198935.db2.gz PMARDQMILVWQBL-DLBZAZTESA-N 1 1 435.564 5.787 10 0 in-vitro IKAEMO CC(C)[N@@H+](CCCNC(=O)Cn1c(-c2cccs2)cc2ccccc21)Cc1ccccc1 ZINC000064816494 568964202 /nfs/dbraw/zinc/96/42/02/568964202.db2.gz CQXKBOACOWWOOE-UHFFFAOYSA-N 1 1 445.632 5.787 10 0 IKAEMO CCc1ccc(C[N@@H+]2CCOc3c(cc(-c4cccc(OC)c4OC)cc3OC)C2)cc1 ZINC000055037001 569275067 /nfs/dbraw/zinc/27/50/67/569275067.db2.gz DLTKXLUXEPCAEW-UHFFFAOYSA-N 1 1 433.548 5.336 10 0 IKAEMO CCc1ccc(C[N@H+]2CCOc3c(cc(-c4cccc(OC)c4OC)cc3OC)C2)cc1 ZINC000055037001 569275068 /nfs/dbraw/zinc/27/50/68/569275068.db2.gz DLTKXLUXEPCAEW-UHFFFAOYSA-N 1 1 433.548 5.336 10 0 IKAEMO CC[NH+](CC)CCNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1 ZINC000020876521 520688233 /nfs/dbraw/zinc/68/82/33/520688233.db2.gz HQCYMZOCAUZAQW-UHFFFAOYSA-N 1 1 425.798 5.113 10 0 IKAEMO COc1cc(OC[C@@H]2C[N@@H+](C)CC[C@@H]2c2ccc(F)cc2)ccc1OCc1ccccc1 ZINC000079162771 522891660 /nfs/dbraw/zinc/89/16/60/522891660.db2.gz GVRONNVSYJRJGV-WIOPSUGQSA-N 1 1 435.539 5.528 10 0 IKAEMO COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CC[N@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000035167477 524764904 /nfs/dbraw/zinc/76/49/04/524764904.db2.gz DWOZTHQLQITVLA-LBNPDIFZSA-N 1 1 444.575 5.155 10 0 IKAEMO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCC[N@@H+](Cc2ccsc2)C1 ZINC000020910248 525006340 /nfs/dbraw/zinc/00/63/40/525006340.db2.gz RSGMCRHSCRLRKT-QFIPXVFZSA-N 1 1 426.589 5.955 10 0 IKAEMO Cc1ccsc1C[N@H+]1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 ZINC000020780279 525846064 /nfs/dbraw/zinc/84/60/64/525846064.db2.gz COZXDQOUEBMZEG-QFIPXVFZSA-N 1 1 440.616 6.264 10 0 IKAEMO Cc1c([C@H](C)[NH2+]Cc2nc(-c3ccc(F)cc3)cs2)cnn1-c1ccc(F)cc1F ZINC000019148399 556707239 /nfs/dbraw/zinc/70/72/39/556707239.db2.gz PIHSZZXCLPKKJY-ZDUSSCGKSA-N 1 1 428.483 5.572 10 0 IKAEMO COc1cccc(C[N@@H+]2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c1 ZINC000055283670 556739704 /nfs/dbraw/zinc/73/97/04/556739704.db2.gz QASJFLQNIXGBMT-UHFFFAOYSA-N 1 1 426.516 5.314 10 0 IKAEMO COc1cccc(C[N@H+]2CCOc3c(cc(-c4cnc5ccccc5c4)cc3OC)C2)c1 ZINC000055283670 556739710 /nfs/dbraw/zinc/73/97/10/556739710.db2.gz QASJFLQNIXGBMT-UHFFFAOYSA-N 1 1 426.516 5.314 10 0 IKAEMO Clc1ccc2cc(C[NH2+]C[C@@H]3CCCN4CCCC[C@H]34)c(-c3ccsc3)nc2c1 ZINC000064031698 556822549 /nfs/dbraw/zinc/82/25/49/556822549.db2.gz WAALMNOAZBPIHG-FDDCHVKYSA-N 1 1 426.029 5.971 10 0 IKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000022936065 557053038 /nfs/dbraw/zinc/05/30/38/557053038.db2.gz YYXGXBNTMHHICC-OAQYLSRUSA-N 1 1 443.418 6.300 10 0 IKAEMO CC[N@H+]1CCC[C@@H]1CNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc21 ZINC000022936065 557053039 /nfs/dbraw/zinc/05/30/39/557053039.db2.gz YYXGXBNTMHHICC-OAQYLSRUSA-N 1 1 443.418 6.300 10 0 IKAEMO COCCC[N@H+](Cc1ccsc1)Cc1ccc(C(O)(c2ccccc2)c2ccccc2)o1 ZINC000036202892 568972497 /nfs/dbraw/zinc/97/24/97/568972497.db2.gz XDJBBMHTCVLLEC-UHFFFAOYSA-N 1 1 447.600 5.664 10 0 IKAEMO CCOc1cc(C[NH2+]Cc2ccco2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874788 520724040 /nfs/dbraw/zinc/72/40/40/520724040.db2.gz KMRZUGVLVWEJIR-UHFFFAOYSA-N 1 1 430.342 5.618 10 0 IKAEMO Cc1ccc(CN(CCc2ccccc2)C(=O)C[N@H+](Cc2cc(C)ccc2C)CC2CC2)o1 ZINC000035845016 524414377 /nfs/dbraw/zinc/41/43/77/524414377.db2.gz CSOVXIUDEVQTOC-UHFFFAOYSA-N 1 1 444.619 5.688 10 0 IKAEMO Cn1c(C[NH+]2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)nc2ccccc21 ZINC000012305790 527052858 /nfs/dbraw/zinc/05/28/58/527052858.db2.gz LVAVFDLPILIDBO-UHFFFAOYSA-N 1 1 442.538 5.230 10 0 IKAEMO Cc1nc2ccccc2nc1C[N@H+]1CCC[C@@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012206518 527172062 /nfs/dbraw/zinc/17/20/62/527172062.db2.gz KMRNGYPSQYNEDI-HXUWFJFHSA-N 1 1 426.520 5.049 10 0 IKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000022936183 557052798 /nfs/dbraw/zinc/05/27/98/557052798.db2.gz BQTYZLDKEMTBKB-IBGZPJMESA-N 1 1 437.809 5.255 10 0 IKAEMO CCN1CCC[C@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000022936183 557052801 /nfs/dbraw/zinc/05/28/01/557052801.db2.gz BQTYZLDKEMTBKB-IBGZPJMESA-N 1 1 437.809 5.255 10 0 IKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccccc1Cl ZINC000022936258 557052926 /nfs/dbraw/zinc/05/29/26/557052926.db2.gz XEJANOGUIOTULN-LJQANCHMSA-N 1 1 437.411 5.545 10 0 IKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccccc1Cl ZINC000022936258 557052930 /nfs/dbraw/zinc/05/29/30/557052930.db2.gz XEJANOGUIOTULN-LJQANCHMSA-N 1 1 437.411 5.545 10 0 IKAEMO CC[N@H+]1CCC[C@@H]1CNCc1cc(Br)ccc1OCc1ccccc1Cl ZINC000022936181 557053080 /nfs/dbraw/zinc/05/30/80/557053080.db2.gz BQTYZLDKEMTBKB-LJQANCHMSA-N 1 1 437.809 5.255 10 0 IKAEMO CCOc1cccc(CNC[C@@H]2CCC[N@H+]2CC)c1OCc1ccc(Cl)cc1Cl ZINC000022936977 557053076 /nfs/dbraw/zinc/05/30/76/557053076.db2.gz WVRCYONMGORKJO-FQEVSTJZSA-N 1 1 437.411 5.545 10 0 IKAEMO CCOc1cccc(C[NH2+]C[C@@H]2CCCN2CC)c1OCc1ccc(Cl)cc1Cl ZINC000022936977 557053077 /nfs/dbraw/zinc/05/30/77/557053077.db2.gz WVRCYONMGORKJO-FQEVSTJZSA-N 1 1 437.411 5.545 10 0 IKAEMO CCN1CCC[C@@H]1C[NH2+]Cc1cc(Br)ccc1OCc1ccccc1Cl ZINC000022936181 557053081 /nfs/dbraw/zinc/05/30/81/557053081.db2.gz BQTYZLDKEMTBKB-LJQANCHMSA-N 1 1 437.809 5.255 10 0 IKAEMO C[C@@H]([C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1CC[C@H](C)C[N@H+]1C ZINC000095911838 560057829 /nfs/dbraw/zinc/05/78/29/560057829.db2.gz QFHXSIDXKCKLAC-KIMRCJMESA-N 1 1 429.689 5.264 10 0 biogenic,in-vitro IKAEMO CCCCCOc1cccc(NC(=O)O[C@H](C[NH+]2CCCCC2)NC2CCCCC2)c1 ZINC000048523384 569257996 /nfs/dbraw/zinc/25/79/96/569257996.db2.gz LBKQFUNCWHMYHW-XMMPIXPASA-N 1 1 431.621 5.538 10 0 IKAEMO COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CC[N@H+]2Cc2ccccc2Cl)cc(OC)c1OC ZINC000035889815 522968196 /nfs/dbraw/zinc/96/81/96/522968196.db2.gz FHCDSSAQYVTDRX-VPHKFGTKSA-N 1 1 445.987 5.234 10 0 IKAEMO CC[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CN(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1 ZINC000020462717 523323477 /nfs/dbraw/zinc/32/34/77/523323477.db2.gz INKDFYRKIZKBDO-KMDXXIMOSA-N 1 1 440.722 6.253 10 0 IKAEMO Cc1ccsc1C[N@H+]1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 ZINC000020780276 525844207 /nfs/dbraw/zinc/84/42/07/525844207.db2.gz COZXDQOUEBMZEG-JOCHJYFZSA-N 1 1 440.616 6.264 10 0 IKAEMO Oc1ccc(C[N@H+]2CCC[C@@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cc1 ZINC000020782550 526345148 /nfs/dbraw/zinc/34/51/48/526345148.db2.gz GJDIENXBXRMBQX-OAQYLSRUSA-N 1 1 440.522 5.430 10 0 IKAEMO Clc1ccccc1-c1cncnc1[C@H]1CCC[N@@H+](Cc2cnn(-c3ccccc3)c2)C1 ZINC000020500691 526984042 /nfs/dbraw/zinc/98/40/42/526984042.db2.gz CXYAGOSXMMMNRT-FQEVSTJZSA-N 1 1 429.955 5.362 10 0 IKAEMO Cc1nc2ccccc2nc1C[N@H+]1CCC[C@H](C(=O)Nc2ccc(-c3ccco3)cc2)C1 ZINC000012206520 527172569 /nfs/dbraw/zinc/17/25/69/527172569.db2.gz KMRNGYPSQYNEDI-FQEVSTJZSA-N 1 1 426.520 5.049 10 0 IKAEMO COc1cc(C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000043083379 556106569 /nfs/dbraw/zinc/10/65/69/556106569.db2.gz AWTQRVCUZUXRNS-KRWDZBQOSA-N 1 1 431.458 5.189 10 0 IKAEMO COc1ccccc1C[NH2+]Cc1cc(Br)ccc1OCc1ccccc1F ZINC000013720415 556289319 /nfs/dbraw/zinc/28/93/19/556289319.db2.gz NSQLLOXLJSUDQW-UHFFFAOYSA-N 1 1 430.317 5.466 10 0 IKAEMO COc1ccccc1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(Cl)cc1 ZINC000013720371 556289367 /nfs/dbraw/zinc/28/93/67/556289367.db2.gz AREMDCOHRJWEGQ-UHFFFAOYSA-N 1 1 446.772 5.980 10 0 IKAEMO COc1ccccc1C[NH2+]Cc1cc(Br)ccc1OCc1ccc(C)cc1 ZINC000013720737 556289631 /nfs/dbraw/zinc/28/96/31/556289631.db2.gz JTMLUSYOPOAZLE-UHFFFAOYSA-N 1 1 426.354 5.635 10 0 IKAEMO O=C(/C=C/c1cccs1)NCCOc1ccc(C[N@H+]2CCCC[C@@H]2c2cccnc2)cc1 ZINC000011909263 556374626 /nfs/dbraw/zinc/37/46/26/556374626.db2.gz KLIYXVZGIPOMHB-ZOGNMOHXSA-N 1 1 447.604 5.079 10 0 IKAEMO COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CC[N@H+]1CC(=O)Nc1cccc2ccccc21 ZINC000020353014 557009393 /nfs/dbraw/zinc/00/93/93/557009393.db2.gz DWOZTHQLQITVLA-XTBZXYEFSA-N 1 1 444.575 5.155 10 0 IKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccccc1 ZINC000022936150 557053030 /nfs/dbraw/zinc/05/30/30/557053030.db2.gz SRVAWHSWMZNZAV-FQEVSTJZSA-N 1 1 447.417 5.001 10 0 IKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccccc1 ZINC000022936150 557053031 /nfs/dbraw/zinc/05/30/31/557053031.db2.gz SRVAWHSWMZNZAV-FQEVSTJZSA-N 1 1 447.417 5.001 10 0 IKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022936254 557053063 /nfs/dbraw/zinc/05/30/63/557053063.db2.gz LFCZDNUTPJLAEY-HXUWFJFHSA-N 1 1 437.411 5.545 10 0 IKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000022936254 557053064 /nfs/dbraw/zinc/05/30/64/557053064.db2.gz LFCZDNUTPJLAEY-HXUWFJFHSA-N 1 1 437.411 5.545 10 0 IKAEMO CC[N@H+]1CCC[C@H]1CNCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936324 557053069 /nfs/dbraw/zinc/05/30/69/557053069.db2.gz XNTLMKAZKYAABJ-IBGZPJMESA-N 1 1 427.803 5.800 10 0 IKAEMO CCN1CCC[C@H]1C[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936324 557053070 /nfs/dbraw/zinc/05/30/70/557053070.db2.gz XNTLMKAZKYAABJ-IBGZPJMESA-N 1 1 427.803 5.800 10 0 IKAEMO CCOc1cccc(CNC[C@H]2CCC[N@H+]2CC)c1OCc1ccc(Cl)cc1Cl ZINC000022936979 557053375 /nfs/dbraw/zinc/05/33/75/557053375.db2.gz WVRCYONMGORKJO-HXUWFJFHSA-N 1 1 437.411 5.545 10 0 IKAEMO CCOc1cccc(C[NH2+]C[C@H]2CCCN2CC)c1OCc1ccc(Cl)cc1Cl ZINC000022936979 557053378 /nfs/dbraw/zinc/05/33/78/557053378.db2.gz WVRCYONMGORKJO-HXUWFJFHSA-N 1 1 437.411 5.545 10 0 IKAEMO C[C@@H]1CC[C@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)OC[N@H+]2C1 ZINC000169682255 557210063 /nfs/dbraw/zinc/21/00/63/557210063.db2.gz GRMUAQMHJKQVFL-GFVGGBGPSA-N 1 1 427.673 5.629 10 0 IKAEMO COc1cc([C@@H](C)[NH2+][C@H](C)c2cccc(Cl)c2)nn1-c1ccc(Br)cc1 ZINC000045256631 563127333 /nfs/dbraw/zinc/12/73/33/563127333.db2.gz FJXHQJTYKKPMGO-ZIAGYGMSSA-N 1 1 434.765 5.709 10 0 IKAEMO COc1cccc(N(C(=O)c2ccccc2)C2CC[NH+](Cc3ccc(F)cc3F)CC2)c1 ZINC000037587982 569202076 /nfs/dbraw/zinc/20/20/76/569202076.db2.gz XMOKWHRJZNVBBV-UHFFFAOYSA-N 1 1 436.502 5.285 10 0 IKAEMO CCCCCOc1cccc(NC(=O)O[C@@H](C[NH+]2CCCCC2)NC2CCCCC2)c1 ZINC000048523383 569258011 /nfs/dbraw/zinc/25/80/11/569258011.db2.gz LBKQFUNCWHMYHW-DEOSSOPVSA-N 1 1 431.621 5.538 10 0 IKAEMO Fc1cccc(F)c1-c1c[nH]nc1[C@@H]1CCC[N@@H+](Cc2ccc(Oc3ncccn3)cc2)C1 ZINC000019840054 569330338 /nfs/dbraw/zinc/33/03/38/569330338.db2.gz LGEYZXIKCVWXFB-GOSISDBHSA-N 1 1 447.489 5.317 10 0 IKAEMO CC[N@@H+]1CCC[C@H]1CNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000035805257 521658702 /nfs/dbraw/zinc/65/87/02/521658702.db2.gz AYNCOJRNZXQCMB-AWEZNQCLSA-N 1 1 442.195 5.046 10 0 IKAEMO CC[N@H+]1CCC[C@H]1CNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000035805257 521658704 /nfs/dbraw/zinc/65/87/04/521658704.db2.gz AYNCOJRNZXQCMB-AWEZNQCLSA-N 1 1 442.195 5.046 10 0 IKAEMO CCc1c(C)sc2c1CC[N@@H+](Cc1nc(-c3ccccc3)oc1C)[C@H]2c1ccccc1 ZINC000021045838 523718331 /nfs/dbraw/zinc/71/83/31/523718331.db2.gz IQCYWYMUQWKQFZ-VWLOTQADSA-N 1 1 428.601 6.730 10 0 IKAEMO Cc1ccc(COc2ccc(Br)cc2C[NH2+]Cc2ccccc2Cl)cc1 ZINC000020874562 524629817 /nfs/dbraw/zinc/62/98/17/524629817.db2.gz RJZZVAUGGDHIPO-UHFFFAOYSA-N 1 1 430.773 6.280 10 0 IKAEMO COc1ccccc1C[NH2+]Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl ZINC000013720479 556289763 /nfs/dbraw/zinc/28/97/63/556289763.db2.gz XQZNNYFTENSLFH-UHFFFAOYSA-N 1 1 436.766 6.524 10 0 IKAEMO Cc1ccccc1-c1cccc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3Cc3cccnc3)C2)c1 ZINC000012025832 556387761 /nfs/dbraw/zinc/38/77/61/556387761.db2.gz XHMMBAZAAGEPMW-VPUSJEBWSA-N 1 1 425.576 5.070 10 0 IKAEMO Fc1ccc(-c2n[nH]cc2C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)cc1 ZINC000023130337 557018292 /nfs/dbraw/zinc/01/82/92/557018292.db2.gz FVVCAPIEMMLHDM-MRXNPFEDSA-N 1 1 437.469 5.264 10 0 IKAEMO CCOc1cc(CNC[C@@H]2CCC[N@@H+]2CC)cc(Cl)c1OCc1ccccc1Cl ZINC000022936257 557053056 /nfs/dbraw/zinc/05/30/56/557053056.db2.gz XEJANOGUIOTULN-IBGZPJMESA-N 1 1 437.411 5.545 10 0 IKAEMO CCOc1cc(CNC[C@@H]2CCC[N@H+]2CC)cc(Cl)c1OCc1ccccc1Cl ZINC000022936257 557053057 /nfs/dbraw/zinc/05/30/57/557053057.db2.gz XEJANOGUIOTULN-IBGZPJMESA-N 1 1 437.411 5.545 10 0 IKAEMO CC(C)[N@H+]1CCc2c(sc(NC(=O)C3CCCC3)c2-c2nc3ccccc3s2)C1 ZINC000036381386 563093772 /nfs/dbraw/zinc/09/37/72/563093772.db2.gz RTEZUGMAQAKUQL-UHFFFAOYSA-N 1 1 425.623 5.920 10 0 IKAEMO Cc1ccsc1C[N@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)N2CCCC2)co1 ZINC000036073609 568946494 /nfs/dbraw/zinc/94/64/94/568946494.db2.gz PHCDBZOOZLEMSY-UHFFFAOYSA-N 1 1 448.592 5.007 10 0 IKAEMO Cc1ccsc1C[N@@H+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)N2CCCC2)co1 ZINC000036073609 568946497 /nfs/dbraw/zinc/94/64/97/568946497.db2.gz PHCDBZOOZLEMSY-UHFFFAOYSA-N 1 1 448.592 5.007 10 0 IKAEMO Cc1ccsc1C[N@@H+]1CCOc2c(O)cc(-c3cc(C)c4ccc(F)cc4n3)cc2C1 ZINC000055225981 569299180 /nfs/dbraw/zinc/29/91/80/569299180.db2.gz ORKNPUDFYVESMU-UHFFFAOYSA-N 1 1 434.536 5.819 10 0 IKAEMO Cc1ccsc1C[N@H+]1CCOc2c(O)cc(-c3cc(C)c4ccc(F)cc4n3)cc2C1 ZINC000055225981 569299181 /nfs/dbraw/zinc/29/91/81/569299181.db2.gz ORKNPUDFYVESMU-UHFFFAOYSA-N 1 1 434.536 5.819 10 0 IKAEMO CCCOc1c(Br)cc(Br)cc1C[NH2+]Cc1ccccc1Cl ZINC000020929636 520289238 /nfs/dbraw/zinc/28/92/38/520289238.db2.gz ROUXESXZXXKHTH-UHFFFAOYSA-N 1 1 447.598 5.944 10 0 IKAEMO CC[N@@H+]1CCC[C@@H]1CNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000035805254 521639651 /nfs/dbraw/zinc/63/96/51/521639651.db2.gz AYNCOJRNZXQCMB-CQSZACIVSA-N 1 1 442.195 5.046 10 0 IKAEMO CC[N@H+]1CCC[C@@H]1CNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000035805254 521639654 /nfs/dbraw/zinc/63/96/54/521639654.db2.gz AYNCOJRNZXQCMB-CQSZACIVSA-N 1 1 442.195 5.046 10 0 IKAEMO COc1ccc(-c2nc(C[N@H+]3CCC[C@H](COc4ccccc4C)C3)c(C)o2)c(OC)c1 ZINC000012209672 523203186 /nfs/dbraw/zinc/20/31/86/523203186.db2.gz YWGFFRWBPJAFOW-FQEVSTJZSA-N 1 1 436.552 5.267 10 0 IKAEMO COc1ccc(NC(=O)CC[C@@H]2CCC[N@@H+](Cc3ccc4cc(F)ccc4n3)C2)c(C)c1 ZINC000012318752 524482069 /nfs/dbraw/zinc/48/20/69/524482069.db2.gz DBXWTHZJMZUBNK-IBGZPJMESA-N 1 1 435.543 5.322 10 0 IKAEMO Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCC[N@@H+](Cc2cccs2)C1 ZINC000020782648 525006295 /nfs/dbraw/zinc/00/62/95/525006295.db2.gz PKLHIQGXQCCSBZ-OAQYLSRUSA-N 1 1 426.589 5.955 10 0 IKAEMO Oc1ccc(C[N@H+]2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cc1 ZINC000020782553 526344889 /nfs/dbraw/zinc/34/48/89/526344889.db2.gz GJDIENXBXRMBQX-NRFANRHFSA-N 1 1 440.522 5.430 10 0 IKAEMO c1csc(C[N@@H+]2CCCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)c1 ZINC000022851436 526581652 /nfs/dbraw/zinc/58/16/52/526581652.db2.gz UOPIKSGKELVVDH-UHFFFAOYSA-N 1 1 444.604 5.019 10 0 IKAEMO COc1cc(C[N@H+]2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)ccc1O ZINC000043083382 556106599 /nfs/dbraw/zinc/10/65/99/556106599.db2.gz AWTQRVCUZUXRNS-QGZVFWFLSA-N 1 1 431.458 5.189 10 0 IKAEMO O=C1CC[C@@H]2C[N@H+](Cc3ccc4c(c3)Cc3ccccc3-4)CC[C@@H]2N1Cc1ccc(F)cc1 ZINC000012054836 556393819 /nfs/dbraw/zinc/39/38/19/556393819.db2.gz GOJKZKINMJMCGM-LXFBAYGMSA-N 1 1 440.562 5.410 10 0 IKAEMO COc1ccc(NC(=O)[C@H]2CC23CC[NH+](Cc2nc4ccccc4s2)CC3)cc1Cl ZINC000012080303 556398695 /nfs/dbraw/zinc/39/86/95/556398695.db2.gz LKCFWNCBVIXALN-MRXNPFEDSA-N 1 1 441.984 5.199 10 0 IKAEMO C[C@H](C[N@@H+](C)CCc1ccccc1)[C@@](Cc1ccccc1)(OC(=O)C1CC1)c1ccccc1 ZINC000032105877 556529686 /nfs/dbraw/zinc/52/96/86/556529686.db2.gz XHHFHXFMUPLIHH-AYWVHJORSA-N 1 1 441.615 5.888 10 0 IKAEMO C[C@H](C[N@@H+](C)CCc1ccccc1)[C@](Cc1ccccc1)(OC(=O)C1CC1)c1ccccc1 ZINC000033717715 556566987 /nfs/dbraw/zinc/56/69/87/556566987.db2.gz XHHFHXFMUPLIHH-HLADLETHSA-N 1 1 441.615 5.888 10 0 IKAEMO Cc1c([C@@H](C)[NH2+]Cc2nc(-c3ccc(F)cc3)cs2)cnn1-c1ccc(F)cc1F ZINC000019148396 556707168 /nfs/dbraw/zinc/70/71/68/556707168.db2.gz PIHSZZXCLPKKJY-CYBMUJFWSA-N 1 1 428.483 5.572 10 0 IKAEMO Fc1ccc(-c2n[nH]cc2C[N@H+]2CCC[C@H](c3n[nH]cc3-c3cc(F)ccc3F)C2)cc1 ZINC000023130340 557018248 /nfs/dbraw/zinc/01/82/48/557018248.db2.gz FVVCAPIEMMLHDM-INIZCTEOSA-N 1 1 437.469 5.264 10 0 IKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936118 557052779 /nfs/dbraw/zinc/05/27/79/557052779.db2.gz BVILHXKDNNRKQC-HXUWFJFHSA-N 1 1 437.411 5.545 10 0 IKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)ccc1OCc1ccc(Cl)cc1Cl ZINC000022936118 557052784 /nfs/dbraw/zinc/05/27/84/557052784.db2.gz BVILHXKDNNRKQC-HXUWFJFHSA-N 1 1 437.411 5.545 10 0 IKAEMO CCOc1cc(CNC[C@H]2CCC[N@@H+]2CC)cc(Br)c1OCc1ccccc1 ZINC000022936157 557052942 /nfs/dbraw/zinc/05/29/42/557052942.db2.gz SRVAWHSWMZNZAV-HXUWFJFHSA-N 1 1 447.417 5.001 10 0 IKAEMO CCOc1cc(CNC[C@H]2CCC[N@H+]2CC)cc(Br)c1OCc1ccccc1 ZINC000022936157 557052948 /nfs/dbraw/zinc/05/29/48/557052948.db2.gz SRVAWHSWMZNZAV-HXUWFJFHSA-N 1 1 447.417 5.001 10 0 IKAEMO CC[C@H]1CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000004097964 560195114 /nfs/dbraw/zinc/19/51/14/560195114.db2.gz BYHWAEAVIGYEBJ-QJTMEEEXSA-N 1 1 438.619 5.872 10 0 in-vitro IKAEMO Cc1cccc(Nc2ccccc2C(=O)OCC[NH+]2CCN(c3ccccc3)CC2)c1C ZINC000033868116 563084969 /nfs/dbraw/zinc/08/49/69/563084969.db2.gz FDURIJOBZOCCNC-UHFFFAOYSA-N 1 1 429.564 5.026 10 0 IKAEMO C[N@H+]1CCCN(c2ccc(-c3cc(/C=C4/C(=O)Nc5ccc(Cl)cc54)co3)cc2)CC1 ZINC000209791486 569255847 /nfs/dbraw/zinc/25/58/47/569255847.db2.gz FAHZUOXCMHDDAD-LPYMAVHISA-N 1 1 433.939 5.235 10 0 IKAEMO