smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1)c1ccco1 ZINC000010718533 132336374 /nfs/dbraw/zinc/33/63/74/132336374.db2.gz MOWHISPFKJICCA-HXUWFJFHSA-N 1 2 434.496 2.169 50 0 IEAALO CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000025290180 517475808 /nfs/dbraw/zinc/47/58/08/517475808.db2.gz CACYVFPTRWUMIN-FQEVSTJZSA-N 1 2 432.471 2.267 50 0 IEAALO CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CC[NH+](CCc4ccccn4)CC3)cc2O1 ZINC000020592140 520274960 /nfs/dbraw/zinc/27/49/60/520274960.db2.gz RDMGNRHGRLOVSK-UHFFFAOYSA-N 1 2 439.512 2.297 50 0 IEAALO CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CC[NH+](CCc4ccncc4)CC3)cc2O1 ZINC000020592210 520275210 /nfs/dbraw/zinc/27/52/10/520275210.db2.gz SAQNXKBRKVIYFC-UHFFFAOYSA-N 1 2 439.512 2.297 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CC3)CC2)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000035992859 520510532 /nfs/dbraw/zinc/51/05/32/520510532.db2.gz IZERKNMOJNFVTF-NRFANRHFSA-N 1 2 440.544 2.144 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CC3)CC2)N(C)C(=O)N[C@H]1c1ccccc1 ZINC000035992859 520510540 /nfs/dbraw/zinc/51/05/40/520510540.db2.gz IZERKNMOJNFVTF-NRFANRHFSA-N 1 2 440.544 2.144 50 0 IEAALO COC(=O)c1c(OCCc2ccccc2F)cc(=O)n2c1CCN(Cc1[nH]cc[nH+]1)CC2 ZINC000012098463 521778780 /nfs/dbraw/zinc/77/87/80/521778780.db2.gz PZBLOWSTCXDFBE-UHFFFAOYSA-N 1 2 440.475 2.177 50 0 IEAALO COCCn1c(C)cc(O)c([C@@H](c2ccncc2)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697918 522064451 /nfs/dbraw/zinc/06/44/51/522064451.db2.gz ZEIURXWARNEWKV-HSZRJFAPSA-N 1 2 435.528 2.210 50 0 IEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000057414822 522891223 /nfs/dbraw/zinc/89/12/23/522891223.db2.gz OKVPVRHITWRRQJ-QFIPXVFZSA-N 1 2 436.512 2.298 50 0 IEAALO CN(CCc1cn[nH]c1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012315920 522981454 /nfs/dbraw/zinc/98/14/54/522981454.db2.gz KAMSTJJQSUSTOP-HSZRJFAPSA-N 1 2 431.540 2.468 50 0 IEAALO CN(CCc1cn[nH]c1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012315920 522981459 /nfs/dbraw/zinc/98/14/59/522981459.db2.gz KAMSTJJQSUSTOP-HSZRJFAPSA-N 1 2 431.540 2.468 50 0 IEAALO COc1cc2c(c3oc(=O)c(CC(=O)NCC[NH+]4CCOCC4)c(C)c13)CCC(C)(C)O2 ZINC000020760215 522992629 /nfs/dbraw/zinc/99/26/29/522992629.db2.gz JBFFWZWYVIABCI-UHFFFAOYSA-N 1 2 444.528 2.205 50 0 biogenic IEAALO CN(Cc1cnccn1)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012584064 523499611 /nfs/dbraw/zinc/49/96/11/523499611.db2.gz QGZXYXXZMAOFSM-HSZRJFAPSA-N 1 2 429.524 2.493 50 0 IEAALO CN(Cc1cnccn1)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012584064 523499621 /nfs/dbraw/zinc/49/96/21/523499621.db2.gz QGZXYXXZMAOFSM-HSZRJFAPSA-N 1 2 429.524 2.493 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)CCc3ccccc3)cc2)CC1 ZINC000036007369 523914658 /nfs/dbraw/zinc/91/46/58/523914658.db2.gz JBNGNZXJKKXGOL-UHFFFAOYSA-N 1 2 446.598 2.069 50 0 IEAALO COc1ccc(CCNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(C)cc2)c(OC)c1 ZINC000012745428 523960049 /nfs/dbraw/zinc/96/00/49/523960049.db2.gz SKXHGLUCNNMUKQ-NRFANRHFSA-N 1 2 425.529 2.062 50 0 IEAALO COc1ccc(CCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(C)cc2)c(OC)c1 ZINC000012745428 523960051 /nfs/dbraw/zinc/96/00/51/523960051.db2.gz SKXHGLUCNNMUKQ-NRFANRHFSA-N 1 2 425.529 2.062 50 0 IEAALO COc1ccc(C[NH+]2CCN(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000022810394 524031495 /nfs/dbraw/zinc/03/14/95/524031495.db2.gz CNUWRWQLYLINGB-SFHVURJKSA-N 1 2 425.529 2.461 50 0 IEAALO Cc1cccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c1 ZINC000021264346 524603070 /nfs/dbraw/zinc/60/30/70/524603070.db2.gz PGSPBBBDAYXLJW-UHFFFAOYSA-N 1 2 428.558 2.103 50 0 IEAALO COc1ccccc1Nc1nc(N)nc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000023243753 524650245 /nfs/dbraw/zinc/65/02/45/524650245.db2.gz ZQBGOXOXAGECKF-UHFFFAOYSA-N 1 2 449.515 2.253 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(C(=O)CCNC(=O)c3ccccc3C)CC2)cc1 ZINC000012799548 524954749 /nfs/dbraw/zinc/95/47/49/524954749.db2.gz KUXCCLDUXYCMPI-UHFFFAOYSA-N 1 2 425.529 2.347 50 0 IEAALO Cc1ccccc1C[NH+]1CCN(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)CC1 ZINC000022804202 525142677 /nfs/dbraw/zinc/14/26/77/525142677.db2.gz INPQQXMOGNQFGG-JOCHJYFZSA-N 1 2 433.618 2.071 50 0 IEAALO Cc1ccccc1C[NH+]1CCN(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)CC1 ZINC000022804207 525143998 /nfs/dbraw/zinc/14/39/98/525143998.db2.gz INPQQXMOGNQFGG-QFIPXVFZSA-N 1 2 433.618 2.071 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1-c1nnc2c3ccccc3c(C)nn12 ZINC000034849553 525541416 /nfs/dbraw/zinc/54/14/16/525541416.db2.gz OHEFTZDADRLJMA-UHFFFAOYSA-N 1 2 436.541 2.497 50 0 IEAALO Cc1c(C(=O)N2CC[NH+](CCO)CC2)cnn1-c1nccc(-c2cc3ccccc3o2)n1 ZINC000015008174 525583066 /nfs/dbraw/zinc/58/30/66/525583066.db2.gz VOFZAUGPHYZBRK-UHFFFAOYSA-N 1 2 432.484 2.134 50 0 IEAALO Cc1c2ccc(O)cc2oc(=O)c1CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020622304 525966333 /nfs/dbraw/zinc/96/63/33/525966333.db2.gz BGTWBQPKTOINPP-UHFFFAOYSA-N 1 2 436.464 2.423 50 0 IEAALO Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000035877351 526144621 /nfs/dbraw/zinc/14/46/21/526144621.db2.gz AKMSJYBOUWVCFU-UHFFFAOYSA-N 1 2 432.571 2.058 50 0 IEAALO O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N1CC[NH+](Cc2cccs2)CC1 ZINC000012681909 526306908 /nfs/dbraw/zinc/30/69/08/526306908.db2.gz PCKBKFBNZUMNMI-UHFFFAOYSA-N 1 2 433.599 2.493 50 0 IEAALO O=C(NCCc1ccc(F)cc1)c1ccc2c(c1)C(=O)N(CCC[NH+]1CCOCC1)C2=O ZINC000012757433 526409583 /nfs/dbraw/zinc/40/95/83/526409583.db2.gz LBYPGNYBRBRLPI-UHFFFAOYSA-N 1 2 439.487 2.117 50 0 IEAALO O=C([C@@H](c1ccccc1)[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N1CCCC1 ZINC000022915350 526454511 /nfs/dbraw/zinc/45/45/11/526454511.db2.gz SIYCFMJFDQBSSQ-OAQYLSRUSA-N 1 2 437.569 2.237 50 0 IEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCOCC1)C1(c2cccs2)CCCC1 ZINC000035590533 526478236 /nfs/dbraw/zinc/47/82/36/526478236.db2.gz SOPKAQDFDJCLNE-UHFFFAOYSA-N 1 2 426.546 2.353 50 0 IEAALO O=C(CC[NH+]1CCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCc2ccccc21 ZINC000012775639 526488053 /nfs/dbraw/zinc/48/80/53/526488053.db2.gz LNXQDMLUALSACX-UHFFFAOYSA-N 1 2 435.496 2.251 50 0 IEAALO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000012621237 526580579 /nfs/dbraw/zinc/58/05/79/526580579.db2.gz FGZQIXDKYCICRF-ZWKOTPCHSA-N 1 2 442.541 2.146 50 0 IEAALO O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000022804966 526767409 /nfs/dbraw/zinc/76/74/09/526767409.db2.gz ZKXZDZPHHUBXJS-QPJJXVBHSA-N 1 2 436.512 2.437 50 0 IEAALO O=C(CN1CC[NH+](CCOc2ccc(Cl)cc2)CC1)NCc1ccc2c(c1)OCO2 ZINC000022804614 526771467 /nfs/dbraw/zinc/77/14/67/526771467.db2.gz PFSSJMAWCWHRHX-UHFFFAOYSA-N 1 2 431.920 2.382 50 0 IEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(N2CCCC2=O)cc1 ZINC000022799520 526776617 /nfs/dbraw/zinc/77/66/17/526776617.db2.gz QMZNRYFDCHMMAH-UHFFFAOYSA-N 1 2 436.512 2.298 50 0 IEAALO O=C(N[C@@H]1CC(=O)N(c2cccc(F)c2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022664568 526878131 /nfs/dbraw/zinc/87/81/31/526878131.db2.gz LCHNEJQCYOPTMA-GOSISDBHSA-N 1 2 440.475 2.187 50 0 IEAALO Cc1sc2ncn(CC(=O)NC[C@@H](c3cccs3)[NH+]3CCOCC3)c(=O)c2c1C ZINC000022373872 526897509 /nfs/dbraw/zinc/89/75/09/526897509.db2.gz GGMBICMJYMNJDY-HNNXBMFYSA-N 1 2 432.571 2.326 50 0 IEAALO NC(=O)c1cc([NH+]2CCCCC2)ccc1NCC(=O)NC(=O)NCCc1cccs1 ZINC000022357996 527028415 /nfs/dbraw/zinc/02/84/15/527028415.db2.gz VUIXDQQCJZBIKY-UHFFFAOYSA-N 1 2 429.546 2.318 50 0 IEAALO Cc1[nH+]c2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000012543773 527163824 /nfs/dbraw/zinc/16/38/24/527163824.db2.gz FTICICHMJVORKQ-UHFFFAOYSA-N 1 2 426.542 2.495 50 0 IEAALO COc1ccc(/C=C\C(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1OC ZINC000097447265 556200547 /nfs/dbraw/zinc/20/05/47/556200547.db2.gz XFIZOQIAPZFVPO-WZUFQYTHSA-N 1 2 445.541 2.292 50 0 IEAALO CCOC(=O)[C@@H]1CCCC[N@@H+]1[C@H]1CCC(=O)N(CCS(=O)(=O)c2ccccc2)CC1 ZINC000015000871 556296934 /nfs/dbraw/zinc/29/69/34/556296934.db2.gz NECPHETYOPGPKZ-ICSRJNTNSA-N 1 2 436.574 2.259 50 0 IEAALO CCOC(=O)[C@@H]1CCCC[N@H+]1[C@H]1CCC(=O)N(CCS(=O)(=O)c2ccccc2)CC1 ZINC000015000871 556296938 /nfs/dbraw/zinc/29/69/38/556296938.db2.gz NECPHETYOPGPKZ-ICSRJNTNSA-N 1 2 436.574 2.259 50 0 IEAALO CCOC(=O)C1=C(C[N@H+](C)C[C@H]2COc3ccccc3O2)NC(=O)N[C@@H]1c1ccco1 ZINC000032753409 556322607 /nfs/dbraw/zinc/32/26/07/556322607.db2.gz KZONDHWEJSZFMJ-VBKZILBWSA-N 1 2 427.457 2.223 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+](C)C[C@H]2COc3ccccc3O2)NC(=O)N[C@@H]1c1ccco1 ZINC000032753409 556322609 /nfs/dbraw/zinc/32/26/09/556322609.db2.gz KZONDHWEJSZFMJ-VBKZILBWSA-N 1 2 427.457 2.223 50 0 IEAALO COCCN1C(=O)C(=O)N(C[N@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000014234496 556398841 /nfs/dbraw/zinc/39/88/41/556398841.db2.gz COXAGAPFAQJDEA-UHFFFAOYSA-N 1 2 447.495 2.366 50 0 IEAALO COCCN1C(=O)C(=O)N(C[N@@H+](C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O ZINC000014234496 556398844 /nfs/dbraw/zinc/39/88/44/556398844.db2.gz COXAGAPFAQJDEA-UHFFFAOYSA-N 1 2 447.495 2.366 50 0 IEAALO CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NCC(C)(C)[NH+]1CCOCC1 ZINC000012974395 556420336 /nfs/dbraw/zinc/42/03/36/556420336.db2.gz LSXXJJUKXBAZMV-KRWDZBQOSA-N 1 2 427.998 2.419 50 0 IEAALO COc1ccc(-c2noc(CN3CC[NH+](CC(=O)N4C[C@H](C)C[C@H](C)C4)CC3)n2)cc1 ZINC000022935596 556438106 /nfs/dbraw/zinc/43/81/06/556438106.db2.gz GXFYUOGJBQBMQU-HDICACEKSA-N 1 2 427.549 2.367 50 0 IEAALO COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C[N@@H+]3CCC[C@H](C(N)=O)C3)cc2)c1 ZINC000072275472 556455013 /nfs/dbraw/zinc/45/50/13/556455013.db2.gz HFZWIBPJTRSBHH-INIZCTEOSA-N 1 2 449.504 2.110 50 0 IEAALO COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C[N@H+]3CCC[C@H](C(N)=O)C3)cc2)c1 ZINC000072275472 556455016 /nfs/dbraw/zinc/45/50/16/556455016.db2.gz HFZWIBPJTRSBHH-INIZCTEOSA-N 1 2 449.504 2.110 50 0 IEAALO COc1cc(C[C@@]2(CCC(=O)NCC(C)(C)[NH+]3CCOCC3)CCC(=O)N2)ccc1F ZINC000014889455 556456249 /nfs/dbraw/zinc/45/62/49/556456249.db2.gz SLRQJRIJHQFDHQ-HSZRJFAPSA-N 1 2 435.540 2.033 50 0 IEAALO O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CC[NH+](Cc2cccs2)CC1 ZINC000013102495 556461325 /nfs/dbraw/zinc/46/13/25/556461325.db2.gz BARCWMFXMJHKMC-GOSISDBHSA-N 1 2 449.598 2.163 50 0 IEAALO NC(=O)c1c2c(sc1NC(=O)C[NH+]1CCC(C(=O)Nc3ccccc3O)CC1)CCC2 ZINC000015042829 556489860 /nfs/dbraw/zinc/48/98/60/556489860.db2.gz SJMHOGRZBJLRFS-UHFFFAOYSA-N 1 2 442.541 2.331 50 0 IEAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccccc3)CC2)c(OC)c1OC ZINC000030535367 556497363 /nfs/dbraw/zinc/49/73/63/556497363.db2.gz XPRYZRWDYWIGNS-UHFFFAOYSA-N 1 2 441.528 2.177 50 0 IEAALO CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000030634385 556500732 /nfs/dbraw/zinc/50/07/32/556500732.db2.gz UXCSMGAVQWQGHD-QFIPXVFZSA-N 1 2 449.555 2.399 50 0 IEAALO O=C(NC[C@H](c1ccccc1)[NH+]1CCOCC1)c1cc(N2CCNC2=O)c(F)cc1F ZINC000072297097 556522547 /nfs/dbraw/zinc/52/25/47/556522547.db2.gz WKCBGKURCSURLB-HXUWFJFHSA-N 1 2 430.455 2.298 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(C(=O)Cc3ccc(OC)c(OC)c3OC)CC2)cc1 ZINC000015583969 556535899 /nfs/dbraw/zinc/53/58/99/556535899.db2.gz PQXHKOLFWFEALI-UHFFFAOYSA-N 1 2 444.528 2.487 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3)c2)CC1 ZINC000015934939 556566036 /nfs/dbraw/zinc/56/60/36/556566036.db2.gz CSVBIMRGWHSNAK-UHFFFAOYSA-N 1 2 428.558 2.475 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C(=O)OC)[N@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000016013069 556574276 /nfs/dbraw/zinc/57/42/76/556574276.db2.gz TZIHBFDCGFSPRF-MTQWCTHYSA-N 1 2 432.432 2.162 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C(=O)OC)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@H]2C1=O ZINC000016013069 556574278 /nfs/dbraw/zinc/57/42/78/556574278.db2.gz TZIHBFDCGFSPRF-MTQWCTHYSA-N 1 2 432.432 2.162 50 0 IEAALO O=S(=O)(NCc1ccc(N2CCOCC2)[nH+]c1)c1ccc(F)cc1Br ZINC000032927796 556656512 /nfs/dbraw/zinc/65/65/12/556656512.db2.gz ZHNDNAQLYYZSFZ-UHFFFAOYSA-N 1 2 430.299 2.298 50 0 IEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2ccc3nsnc3c2)cc1C ZINC000011818813 556658409 /nfs/dbraw/zinc/65/84/09/556658409.db2.gz HJJCMEAXKHZWAH-LJQANCHMSA-N 1 2 439.541 2.015 50 0 IEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2ccc3nsnc3c2)cc1C ZINC000011818813 556658412 /nfs/dbraw/zinc/65/84/12/556658412.db2.gz HJJCMEAXKHZWAH-LJQANCHMSA-N 1 2 439.541 2.015 50 0 IEAALO COc1ccccc1/C=C/C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CCC1CCOCC1 ZINC000055225166 556738267 /nfs/dbraw/zinc/73/82/67/556738267.db2.gz GVMVPWYQUNWIDA-GZNAHNRGSA-N 1 2 429.561 2.174 50 0 IEAALO COc1ccccc1/C=C/C[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CCC1CCOCC1 ZINC000055225166 556738271 /nfs/dbraw/zinc/73/82/71/556738271.db2.gz GVMVPWYQUNWIDA-GZNAHNRGSA-N 1 2 429.561 2.174 50 0 IEAALO COc1ccccc1/C=C/C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ccc2nonc2c1 ZINC000055575250 556742496 /nfs/dbraw/zinc/74/24/96/556742496.db2.gz BFRHHUXHPRIZMM-GZNAHNRGSA-N 1 2 449.511 2.094 50 0 IEAALO COc1ccccc1/C=C/C[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)Cc1ccc2nonc2c1 ZINC000055575250 556742499 /nfs/dbraw/zinc/74/24/99/556742499.db2.gz BFRHHUXHPRIZMM-GZNAHNRGSA-N 1 2 449.511 2.094 50 0 IEAALO COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000061991185 556763534 /nfs/dbraw/zinc/76/35/34/556763534.db2.gz MHTNSZSQTDOLMT-CZMAPVLFSA-N 1 2 441.553 2.264 50 0 biogenic IEAALO COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000061991185 556763536 /nfs/dbraw/zinc/76/35/36/556763536.db2.gz MHTNSZSQTDOLMT-CZMAPVLFSA-N 1 2 441.553 2.264 50 0 biogenic IEAALO Cc1cc(C)n(CC[NH+]2CCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)CC2)n1 ZINC000062022073 556766002 /nfs/dbraw/zinc/76/60/02/556766002.db2.gz ZLDSWNJOVIHBSM-UHFFFAOYSA-N 1 2 432.590 2.069 50 0 IEAALO COc1cc(OC)cc([C@H](NC(=O)[C@H]2CCCN(c3cnccn3)C2)c2[nH+]ccn2C)c1 ZINC000058162761 556766051 /nfs/dbraw/zinc/76/60/51/556766051.db2.gz LGVNYOPFMZGOOE-KKSFZXQISA-N 1 2 436.516 2.350 50 0 IEAALO CCSc1nnc(NC(=O)[C@@H]2CCC[N@H+](Cc3nc(-c4ncccn4)no3)C2)s1 ZINC000062022916 556766348 /nfs/dbraw/zinc/76/63/48/556766348.db2.gz GAMDJYPPISBVAB-LLVKDONJSA-N 1 2 432.535 2.341 50 0 IEAALO CCSc1nnc(NC(=O)[C@@H]2CCC[N@@H+](Cc3nc(-c4ncccn4)no3)C2)s1 ZINC000062022916 556766349 /nfs/dbraw/zinc/76/63/49/556766349.db2.gz GAMDJYPPISBVAB-LLVKDONJSA-N 1 2 432.535 2.341 50 0 IEAALO COc1ccc(CCN2C[C@H](C(=O)N3CCC(n4cc[nH+]c4)CC3)CC2=O)cc1OC ZINC000058439801 556788673 /nfs/dbraw/zinc/78/86/73/556788673.db2.gz KWPNXTWWUQMRJN-GOSISDBHSA-N 1 2 426.517 2.155 50 0 IEAALO CS(=O)(=O)NC[C@H]1CCCC[N@@H+]1Cc1nnc(-c2ccccc2Br)o1 ZINC000058919325 556793163 /nfs/dbraw/zinc/79/31/63/556793163.db2.gz DZORYWUUHKYDAO-GFCCVEGCSA-N 1 2 429.340 2.403 50 0 IEAALO CS(=O)(=O)NC[C@H]1CCCC[N@H+]1Cc1nnc(-c2ccccc2Br)o1 ZINC000058919325 556793165 /nfs/dbraw/zinc/79/31/65/556793165.db2.gz DZORYWUUHKYDAO-GFCCVEGCSA-N 1 2 429.340 2.403 50 0 IEAALO Cc1c(C(N)=O)sc(NC(=O)CN2CC[NH+](Cc3ccco3)CC2)c1C(=O)OC(C)C ZINC000019647691 556840847 /nfs/dbraw/zinc/84/08/47/556840847.db2.gz WRCQIRKWXNBPAU-UHFFFAOYSA-N 1 2 448.545 2.070 50 0 IEAALO Cc1c(C(=O)NCC[NH+]2CCN(c3cccc(Cl)c3)CC2)sc2nc[nH]c(=O)c12 ZINC000033073364 556852734 /nfs/dbraw/zinc/85/27/34/556852734.db2.gz FBVYHRMOKBWUFX-UHFFFAOYSA-N 1 2 431.949 2.498 50 0 IEAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)[nH+]cn3)CC2)c(C)c1C ZINC000072117730 556898164 /nfs/dbraw/zinc/89/81/64/556898164.db2.gz FUXWTMATKNPIPS-UHFFFAOYSA-N 1 2 431.562 2.213 50 0 IEAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCC4)nc[nH+]3)CC2)c(C)c1C ZINC000072117730 556898167 /nfs/dbraw/zinc/89/81/67/556898167.db2.gz FUXWTMATKNPIPS-UHFFFAOYSA-N 1 2 431.562 2.213 50 0 IEAALO O=c1c2c3n(c(=O)n1-c1ccccc1)CC[N@@H+]3[C@@H](c1ccccc1)C[C@@H]2N1CCOCC1 ZINC000019899083 556941381 /nfs/dbraw/zinc/94/13/81/556941381.db2.gz DOPLUWKEEBHWRZ-RTWAWAEBSA-N 1 2 430.508 2.338 50 0 IEAALO O=c1c2c3n(c(=O)n1-c1ccccc1)CC[N@H+]3[C@@H](c1ccccc1)C[C@@H]2N1CCOCC1 ZINC000019899083 556941386 /nfs/dbraw/zinc/94/13/86/556941386.db2.gz DOPLUWKEEBHWRZ-RTWAWAEBSA-N 1 2 430.508 2.338 50 0 IEAALO COc1ccc(Nc2nc(N)nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)cc1 ZINC000019944543 556954224 /nfs/dbraw/zinc/95/42/24/556954224.db2.gz KNJAKHZLOXJHIG-UHFFFAOYSA-N 1 2 449.515 2.253 50 0 IEAALO Cc1cc(O)c([C@@H](c2ccccc2)[NH+]2CCN(CCO)CC2)c(=O)n1Cc1cccnc1 ZINC000023086537 556997285 /nfs/dbraw/zinc/99/72/85/556997285.db2.gz WAPQYRXAUNGPDG-XMMPIXPASA-N 1 2 434.540 2.005 50 0 IEAALO Cc1csc(NC(=O)Cn2nc(C(=O)N3CC[NH+](C)CC3)cc2-c2cccs2)n1 ZINC000023142242 557024605 /nfs/dbraw/zinc/02/46/05/557024605.db2.gz BNQFFPULTVGTGE-UHFFFAOYSA-N 1 2 430.559 2.403 50 0 IEAALO Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)NCC[NH+]3CCOCC3)c2cc1C ZINC000032945066 557028406 /nfs/dbraw/zinc/02/84/06/557028406.db2.gz HLMRUOSHCPNJHC-CQSZACIVSA-N 1 2 426.439 2.042 50 0 IEAALO COc1ccc(C[NH+]2CCN(CC(=O)N[C@@H](C)c3ccc4c(c3)OCO4)CC2)cc1OC ZINC000022920941 557047432 /nfs/dbraw/zinc/04/74/32/557047432.db2.gz QGAIKMITOBDEPH-KRWDZBQOSA-N 1 2 441.528 2.428 50 0 IEAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N2CCOCC2)cn3C2CC2)CC1 ZINC000051364370 557059311 /nfs/dbraw/zinc/05/93/11/557059311.db2.gz UHCADSDRUNUZDX-UHFFFAOYSA-N 1 2 428.508 2.090 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc4c(c3)CCC4)CC2)cc1 ZINC000023109821 557063802 /nfs/dbraw/zinc/06/38/02/557063802.db2.gz RPBYMMKTUXVUSF-NRFANRHFSA-N 1 2 430.570 2.230 50 0 IEAALO Cn1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCC[NH+]1CCOCC1 ZINC000023128387 557065980 /nfs/dbraw/zinc/06/59/80/557065980.db2.gz QFQLWKSHQJIBSD-UHFFFAOYSA-N 1 2 443.495 2.231 50 0 IEAALO Cc1nnc(-c2cccc(NC(=O)C3CCN(C(=O)[C@H](C)[NH+]4CCOCC4)CC3)c2)s1 ZINC000023339299 557085498 /nfs/dbraw/zinc/08/54/98/557085498.db2.gz HEFOMFSUOWHNIW-HNNXBMFYSA-N 1 2 443.573 2.411 50 0 IEAALO Cc1nnc(-c2cccc(NC(=O)C3CCN(C(=O)[C@@H](C)[NH+]4CCOCC4)CC3)c2)s1 ZINC000023339297 557085719 /nfs/dbraw/zinc/08/57/19/557085719.db2.gz HEFOMFSUOWHNIW-OAHLLOKOSA-N 1 2 443.573 2.411 50 0 IEAALO CCc1ccc(-c2noc(CCC(=O)N3CCN(c4[nH+]cnc5c4cnn5C)CC3)n2)cc1 ZINC000023463651 557093273 /nfs/dbraw/zinc/09/32/73/557093273.db2.gz YGGGBOIXJAGSQV-UHFFFAOYSA-N 1 2 446.515 2.257 50 0 IEAALO CC[C@H](C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COC[C@@H]3CCCO3)CC2)cc1 ZINC000023674493 557105417 /nfs/dbraw/zinc/10/54/17/557105417.db2.gz MXXCXUVBINDWMZ-TYPHKJRUSA-N 1 2 440.606 2.063 50 0 IEAALO O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000585147648 557105500 /nfs/dbraw/zinc/10/55/00/557105500.db2.gz MPIJSMRRVRQOAO-UHFFFAOYSA-N 1 2 437.525 2.395 50 0 IEAALO Cc1ccccc1N1CCN(C(=O)c2cn(-c3cc(N4CCSCC4)[nH+]cn3)cn2)CC1 ZINC000049411324 557106411 /nfs/dbraw/zinc/10/64/11/557106411.db2.gz SHBNTRDZFHNNDJ-UHFFFAOYSA-N 1 2 449.584 2.486 50 0 IEAALO COc1ccc2nc(NC(=O)CNC(=O)N3CCN(c4cccc[nH+]4)CC3)sc2c1 ZINC000049546123 557111673 /nfs/dbraw/zinc/11/16/73/557111673.db2.gz ZQIVOIIGACSHPG-UHFFFAOYSA-N 1 2 426.502 2.170 50 0 IEAALO CN(C[C@H]1COc2ccccc2O1)C(=O)C[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000023804992 557116787 /nfs/dbraw/zinc/11/67/87/557116787.db2.gz ULOIETZIXJZUBO-SFHVURJKSA-N 1 2 436.512 2.265 50 0 IEAALO CN(C(=O)C[NH+]1CCN(c2ccccn2)CC1)c1ccccc1C(=O)NCc1ccco1 ZINC000023873224 557122034 /nfs/dbraw/zinc/12/20/34/557122034.db2.gz XIWITPQAZKZWCW-UHFFFAOYSA-N 1 2 433.512 2.390 50 0 IEAALO O=C(CSc1nnnn1Cc1cccs1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000023882012 557123160 /nfs/dbraw/zinc/12/31/60/557123160.db2.gz ZUWJXHJTVGWGGC-UHFFFAOYSA-N 1 2 430.559 2.346 50 0 IEAALO CCn1c(C[NH+]2CCN(c3ccccn3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000023908161 557124731 /nfs/dbraw/zinc/12/47/31/557124731.db2.gz JVWNVNDXKRJPAC-UHFFFAOYSA-N 1 2 428.562 2.024 50 0 IEAALO O=C(CCn1nc(-c2cccs2)oc1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000025049262 557191106 /nfs/dbraw/zinc/19/11/06/557191106.db2.gz WSLWOSOYFQAIKF-UHFFFAOYSA-N 1 2 442.497 2.028 50 0 IEAALO COCCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)COCc2ccccc2)CC1 ZINC000096280268 557193924 /nfs/dbraw/zinc/19/39/24/557193924.db2.gz RMEWFWWVFPAJRP-HSZRJFAPSA-N 1 2 431.577 2.059 50 0 IEAALO O=C(C[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1)NCCc1c[nH]c2ccccc12 ZINC000010988946 557211545 /nfs/dbraw/zinc/21/15/45/557211545.db2.gz UJIHUJNZESYADM-UHFFFAOYSA-N 1 2 446.598 2.331 50 0 IEAALO Cc1cccc(-n2ncc3c2nc2n(c3=O)[C@H](CC(=O)NCCCn3cc[nH+]c3)CS2)c1 ZINC000011613375 557230599 /nfs/dbraw/zinc/23/05/99/557230599.db2.gz SXRAATAODAEKDX-QGZVFWFLSA-N 1 2 449.540 2.331 50 0 IEAALO CCOC(=O)N1CCC(NC(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)CC1 ZINC000026283285 557238770 /nfs/dbraw/zinc/23/87/70/557238770.db2.gz HTXMWNPBJMVWDJ-UHFFFAOYSA-N 1 2 431.537 2.010 50 0 IEAALO COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604405310 557248967 /nfs/dbraw/zinc/24/89/67/557248967.db2.gz YSROWBBGXAUAFH-MRXNPFEDSA-N 1 2 425.441 2.252 50 0 biogenic IEAALO COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604405310 557248971 /nfs/dbraw/zinc/24/89/71/557248971.db2.gz YSROWBBGXAUAFH-MRXNPFEDSA-N 1 2 425.441 2.252 50 0 biogenic IEAALO O=C(CN1C(=S)N=NC1c1cccs1)NCc1ccccc1C[NH+]1CCOCC1 ZINC000018214176 557252551 /nfs/dbraw/zinc/25/25/51/557252551.db2.gz LJKWWEAFAMOLID-UHFFFAOYSA-N 1 2 429.571 2.444 50 0 IEAALO CC(C)CC(=O)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ccc(F)cc2)CC1 ZINC000011665901 557294163 /nfs/dbraw/zinc/29/41/63/557294163.db2.gz QIODTISWLNYJPC-UHFFFAOYSA-N 1 2 425.512 2.454 50 0 IEAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)CC1 ZINC000408525275 557414118 /nfs/dbraw/zinc/41/41/18/557414118.db2.gz TVFUNQVNPMJEJN-LJQANCHMSA-N 1 2 431.558 2.040 50 0 IEAALO CN1OC[C@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H]1c1cc(F)ccc1F ZINC000105049838 557474003 /nfs/dbraw/zinc/47/40/03/557474003.db2.gz MALZVKWRVCEJGF-SFTDATJTSA-N 1 2 437.512 2.399 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000106615698 557530698 /nfs/dbraw/zinc/53/06/98/557530698.db2.gz NCLOXHOSPVNJIO-HNAYVOBHSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000106615698 557530700 /nfs/dbraw/zinc/53/07/00/557530700.db2.gz NCLOXHOSPVNJIO-HNAYVOBHSA-N 1 2 433.480 2.272 50 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VJGWDYIFYXKTFK-UHFFFAOYSA-N 1 2 437.548 2.043 50 0 IEAALO COc1ccccc1C(=O)N1CCN(c2nc(N3CCCC3)nc(N3CCCC3)[nH+]2)CC1 ZINC000029998343 569440159 /nfs/dbraw/zinc/44/01/59/569440159.db2.gz VJGWDYIFYXKTFK-UHFFFAOYSA-N 1 2 437.548 2.043 50 0 IEAALO COC(=O)/C=C1\SCC(=O)N1CCC[NH+]1CCN(c2ccc(C(C)=O)cc2F)CC1 ZINC000058158484 569449092 /nfs/dbraw/zinc/44/90/92/569449092.db2.gz LEYJJWZMBTXCNW-MOSHPQCFSA-N 1 2 435.521 2.130 50 0 IEAALO O=C(COc1cccc(NC(=O)c2ccco2)c1)NC[C@]1([NH+]2CCOCC2)CCSC1 ZINC000031935687 569458457 /nfs/dbraw/zinc/45/84/57/569458457.db2.gz XUJITBSRWHIXPL-JOCHJYFZSA-N 1 2 445.541 2.235 50 0 IEAALO O=C(COc1cccc(NC(=O)c2ccco2)c1)NC[C@@]1([NH+]2CCOCC2)CCSC1 ZINC000031935685 569458469 /nfs/dbraw/zinc/45/84/69/569458469.db2.gz XUJITBSRWHIXPL-QFIPXVFZSA-N 1 2 445.541 2.235 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3ccccc3Cl)NC(=O)N2)C1 ZINC000067285804 569466883 /nfs/dbraw/zinc/46/68/83/569466883.db2.gz URSVRGCLIBNMAJ-UGSOOPFHSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3ccccc3Cl)NC(=O)N2)C1 ZINC000067285804 569466884 /nfs/dbraw/zinc/46/68/84/569466884.db2.gz URSVRGCLIBNMAJ-UGSOOPFHSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccccc1OCC ZINC000067286803 569467013 /nfs/dbraw/zinc/46/70/13/569467013.db2.gz DQGCBUFIUZPLJI-FQEVSTJZSA-N 1 2 445.516 2.095 50 0 IEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccccc1OCC ZINC000067286803 569467014 /nfs/dbraw/zinc/46/70/14/569467014.db2.gz DQGCBUFIUZPLJI-FQEVSTJZSA-N 1 2 445.516 2.095 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=NC(=O)N[C@H](c3ccccc3OCC)C2C(=O)OC)C1 ZINC000067287865 569467224 /nfs/dbraw/zinc/46/72/24/569467224.db2.gz KUPKEJMAXAJKGG-MGPUTAFESA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=NC(=O)N[C@H](c3ccccc3OCC)C2C(=O)OC)C1 ZINC000067287865 569467225 /nfs/dbraw/zinc/46/72/25/569467225.db2.gz KUPKEJMAXAJKGG-MGPUTAFESA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3ccccc3OCC)NC(=O)N2)C1 ZINC000067287865 569467226 /nfs/dbraw/zinc/46/72/26/569467226.db2.gz KUPKEJMAXAJKGG-MGPUTAFESA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3ccccc3OCC)NC(=O)N2)C1 ZINC000067287865 569467227 /nfs/dbraw/zinc/46/72/27/569467227.db2.gz KUPKEJMAXAJKGG-MGPUTAFESA-N 1 2 445.516 2.141 50 0 IEAALO CCOCCN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C ZINC000008724552 569472033 /nfs/dbraw/zinc/47/20/33/569472033.db2.gz XXOJSONQNNWMEF-CQSZACIVSA-N 1 2 444.923 2.392 50 0 IEAALO CC(=O)Nc1ccc(NC(=O)C[NH+]2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)cc1 ZINC000008769276 569475045 /nfs/dbraw/zinc/47/50/45/569475045.db2.gz ALGKAHRWHTVETA-UHFFFAOYSA-N 1 2 449.511 2.170 50 0 IEAALO O=C(c1ccc(OC[C@H]2CCCO2)nc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000244983895 569496747 /nfs/dbraw/zinc/49/67/47/569496747.db2.gz IWDSXTMTJHOHIG-LJQANCHMSA-N 1 2 425.485 2.326 50 0 IEAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000009056324 569499056 /nfs/dbraw/zinc/49/90/56/569499056.db2.gz XYTUSIQFRXGMNM-SFHVURJKSA-N 1 2 444.582 2.440 50 0 IEAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@H+]2CCC[C@H]2c2nc3ccccc3s2)cc1 ZINC000009056324 569499057 /nfs/dbraw/zinc/49/90/57/569499057.db2.gz XYTUSIQFRXGMNM-SFHVURJKSA-N 1 2 444.582 2.440 50 0 IEAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1 ZINC000009315043 569522053 /nfs/dbraw/zinc/52/20/53/569522053.db2.gz UUQNAGNQVAODIC-QGZVFWFLSA-N 1 2 430.505 2.127 50 0 IEAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1 ZINC000009315043 569522054 /nfs/dbraw/zinc/52/20/54/569522054.db2.gz UUQNAGNQVAODIC-QGZVFWFLSA-N 1 2 430.505 2.127 50 0 IEAALO O=S(=O)(c1ccc(N2CC[NH+](Cc3ccc(Cl)s3)CC2)nc1)N1CCOCC1 ZINC000009669398 569558026 /nfs/dbraw/zinc/55/80/26/569558026.db2.gz MDXAQUKKOWGHHI-UHFFFAOYSA-N 1 2 442.994 2.140 50 0 IEAALO O=C(NCCCn1cc[nH+]c1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 ZINC000009715169 569563017 /nfs/dbraw/zinc/56/30/17/569563017.db2.gz YAIBJTKMNSGHBD-UHFFFAOYSA-N 1 2 428.470 2.233 50 0 IEAALO COc1ccc(C(=O)NCCn2c(C)[nH+]c3ccccc32)cc1S(=O)(=O)NC1CC1 ZINC000009969103 569576057 /nfs/dbraw/zinc/57/60/57/569576057.db2.gz HFNWFAQUMCQQPB-UHFFFAOYSA-N 1 2 428.514 2.224 50 0 IEAALO Cn1cc[nH+]c1[C@H](NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)c1ccccc1 ZINC000010126451 569577983 /nfs/dbraw/zinc/57/79/83/569577983.db2.gz OEEAQUVNKJIEAU-LJQANCHMSA-N 1 2 434.525 2.351 50 0 IEAALO COc1ccccc1-c1cc2nc(C)c(CCC(=O)NCC[NH+]3CCOCC3)c(C)n2n1 ZINC000020282617 569587113 /nfs/dbraw/zinc/58/71/13/569587113.db2.gz LSWZVQGMCHTLTI-UHFFFAOYSA-N 1 2 437.544 2.403 50 0 IEAALO CCC[N@H+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1nnc(-c2cccs2)o1 ZINC000008945295 132298471 /nfs/dbraw/zinc/29/84/71/132298471.db2.gz VWFMGNGTTDSDRQ-UHFFFAOYSA-N 1 2 427.534 2.149 50 0 IEAALO CCC[N@@H+](CC(=O)N1CCN(c2ncccn2)CC1)Cc1nnc(-c2cccs2)o1 ZINC000008945295 132298472 /nfs/dbraw/zinc/29/84/72/132298472.db2.gz VWFMGNGTTDSDRQ-UHFFFAOYSA-N 1 2 427.534 2.149 50 0 IEAALO Cn1c2ccccc2nc1-n1ncc(N2CC[NH+](C[C@@H]3CCCO3)CC2)c(Cl)c1=O ZINC000008973190 132299172 /nfs/dbraw/zinc/29/91/72/132299172.db2.gz YFBXUUIQZILRMH-HNNXBMFYSA-N 1 2 428.924 2.074 50 0 IEAALO Cc1ccc(S(=O)(=O)c2nnn3c4ccsc4c(N4CC[NH+](C)CC4)nc23)cc1 ZINC000009116912 132304219 /nfs/dbraw/zinc/30/42/19/132304219.db2.gz YQPHPSXMPLGLQF-UHFFFAOYSA-N 1 2 428.543 2.232 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C ZINC000035993406 520511590 /nfs/dbraw/zinc/51/15/90/520511590.db2.gz HFUQYMLIBUCCPQ-JOCHJYFZSA-N 1 2 442.560 2.453 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)CC)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C ZINC000035993406 520511598 /nfs/dbraw/zinc/51/15/98/520511598.db2.gz HFUQYMLIBUCCPQ-JOCHJYFZSA-N 1 2 442.560 2.453 50 0 IEAALO CCOC(=O)N1CC[NH+]([C@H]2CCCN(C(=O)CCc3nc(-c4ccccc4)no3)C2)CC1 ZINC000020906489 520961974 /nfs/dbraw/zinc/96/19/74/520961974.db2.gz HRAGHJFFRKLFIR-IBGZPJMESA-N 1 2 441.532 2.434 50 0 IEAALO CCOC(=O)c1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000015415329 521535378 /nfs/dbraw/zinc/53/53/78/521535378.db2.gz FWPSDGRJEDTAFR-SFHVURJKSA-N 1 2 437.456 2.154 50 0 biogenic IEAALO CCOC(=O)c1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000015415329 521535387 /nfs/dbraw/zinc/53/53/87/521535387.db2.gz FWPSDGRJEDTAFR-SFHVURJKSA-N 1 2 437.456 2.154 50 0 biogenic IEAALO CC[NH+]1CCN(C(=O)C[S@@](=O)Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021109606 521664466 /nfs/dbraw/zinc/66/44/66/521664466.db2.gz CKABYXIPPKHGAP-SSEXGKCCSA-N 1 2 425.558 2.076 50 0 IEAALO COc1cc(-n2c(C)nc3cccnc32)c(Cl)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000021530208 521918620 /nfs/dbraw/zinc/91/86/20/521918620.db2.gz PFWJQURQEBRCRM-UHFFFAOYSA-N 1 2 429.908 2.453 50 0 IEAALO COc1cc([C@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C)CC2)cc(OC)c1OC ZINC000022784298 522952998 /nfs/dbraw/zinc/95/29/98/522952998.db2.gz OPPMPUKWUNMSQB-MRXNPFEDSA-N 1 2 433.534 2.167 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N1CCC[C@H](C(N)=O)C1)CC2 ZINC000035336568 523039946 /nfs/dbraw/zinc/03/99/46/523039946.db2.gz ABKADFQJXTULOI-YADARESESA-N 1 2 437.540 2.375 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N1CCC[C@H](C(N)=O)C1)CC2 ZINC000035336568 523039957 /nfs/dbraw/zinc/03/99/57/523039957.db2.gz ABKADFQJXTULOI-YADARESESA-N 1 2 437.540 2.375 50 0 IEAALO CCc1ccc(-c2nc(C[S@@](=O)CC(=O)NCCC[NH+]3CCOCC3)c(C)o2)cc1 ZINC000020734235 523861465 /nfs/dbraw/zinc/86/14/65/523861465.db2.gz OBTKOYWKFGPYJG-PMERELPUSA-N 1 2 433.574 2.300 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 ZINC000012526136 523914595 /nfs/dbraw/zinc/91/45/95/523914595.db2.gz NLKYADSKYRWWLW-UHFFFAOYSA-N 1 2 429.951 2.077 50 0 IEAALO COc1ccc(CCNC(=O)C[NH+]2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1OC ZINC000035598319 523958907 /nfs/dbraw/zinc/95/89/07/523958907.db2.gz SUKYPAVJXLBIJC-UHFFFAOYSA-N 1 2 437.544 2.057 50 0 IEAALO COc1ccc(CCNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(OC)c(C)c2)cc1 ZINC000012589080 523959983 /nfs/dbraw/zinc/95/99/83/523959983.db2.gz XYAGSRNBKCCFLE-OAQYLSRUSA-N 1 2 425.529 2.062 50 0 IEAALO COc1ccc(CCNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(OC)c(C)c2)cc1 ZINC000012589080 523959986 /nfs/dbraw/zinc/95/99/86/523959986.db2.gz XYAGSRNBKCCFLE-OAQYLSRUSA-N 1 2 425.529 2.062 50 0 IEAALO Cc1ccc(C)c(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c1 ZINC000021264410 524137046 /nfs/dbraw/zinc/13/70/46/524137046.db2.gz OWWMEHZCNUTACT-UHFFFAOYSA-N 1 2 442.585 2.412 50 0 IEAALO COc1ccccc1CNC(=O)[C@H](C)[N@@H+]1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000012915458 524475258 /nfs/dbraw/zinc/47/52/58/524475258.db2.gz LUCPPYRCOXPXQF-IBGZPJMESA-N 1 2 445.585 2.405 50 0 IEAALO COc1ccccc1CNC(=O)[C@H](C)[N@H+]1CCCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000012915458 524475267 /nfs/dbraw/zinc/47/52/67/524475267.db2.gz LUCPPYRCOXPXQF-IBGZPJMESA-N 1 2 445.585 2.405 50 0 IEAALO COc1ccccc1NC(=S)N(CCC[NH+]1CCOCC1)C1CCN(C(C)=O)CC1 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CCn1ncc(C[N@@H+](C)CC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)c1C ZINC000017099644 556664983 /nfs/dbraw/zinc/66/49/83/556664983.db2.gz TXOWMOQSUZFZEB-UHFFFAOYSA-N 1 2 435.550 2.316 50 0 IEAALO O=C(Cn1cnc2ccc(Br)cc2c1=O)Nc1ccc(-n2cc[nH+]c2)nc1 ZINC000032930069 556673198 /nfs/dbraw/zinc/67/31/98/556673198.db2.gz WGFRQFYFZGWYEN-UHFFFAOYSA-N 1 2 425.246 2.378 50 0 IEAALO CC(C)[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1[nH+]ccn1C ZINC000032932873 556676160 /nfs/dbraw/zinc/67/61/60/556676160.db2.gz LCASKSDMMDAZDQ-SFHVURJKSA-N 1 2 440.591 2.270 50 0 IEAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc(OC)c4)CC3)C2=O)cc1 ZINC000018180121 556685912 /nfs/dbraw/zinc/68/59/12/556685912.db2.gz CICWYPYEVWGGTD-OAQYLSRUSA-N 1 2 437.496 2.326 50 0 IEAALO COc1cc(OC)cc([C@@H](NC(=O)[C@@H]2CCCN(c3cnccn3)C2)c2[nH+]ccn2C)c1 ZINC000058162758 556765927 /nfs/dbraw/zinc/76/59/27/556765927.db2.gz LGVNYOPFMZGOOE-IIBYNOLFSA-N 1 2 436.516 2.350 50 0 IEAALO COc1cc(OC)cc([C@@H](NC(=O)[C@H]2CCCN(c3cnccn3)C2)c2[nH+]ccn2C)c1 ZINC000058162760 556766004 /nfs/dbraw/zinc/76/60/04/556766004.db2.gz LGVNYOPFMZGOOE-HRAATJIYSA-N 1 2 436.516 2.350 50 0 IEAALO CCNC(=O)C[N@@H+]1CCCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3CC)CC1 ZINC000059849840 556804940 /nfs/dbraw/zinc/80/49/40/556804940.db2.gz ZFDNMAPWICLQNS-UHFFFAOYSA-N 1 2 434.544 2.402 50 0 IEAALO CCNC(=O)C[N@H+]1CCCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3CC)CC1 ZINC000059849840 556804942 /nfs/dbraw/zinc/80/49/42/556804942.db2.gz ZFDNMAPWICLQNS-UHFFFAOYSA-N 1 2 434.544 2.402 50 0 IEAALO COc1ccc(/C=C\c2onc(C)c2NC(C)=O)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000096503516 556821972 /nfs/dbraw/zinc/82/19/72/556821972.db2.gz RBAWLJXFEDMAAD-VURMDHGXSA-N 1 2 434.518 2.057 50 0 IEAALO COC(=O)COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1Cl ZINC000019592505 556828561 /nfs/dbraw/zinc/82/85/61/556828561.db2.gz DDYYGAVLVNTTPZ-UHFFFAOYSA-N 1 2 438.933 2.398 50 0 IEAALO O=C(c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1)N1CC[NH+](CCO)CC1 ZINC000019595200 556830693 /nfs/dbraw/zinc/83/06/93/556830693.db2.gz JZYXXISZUODGBV-UHFFFAOYSA-N 1 2 444.539 2.055 50 0 IEAALO Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)[nH+]c(C)n2)n1 ZINC000065362115 556834077 /nfs/dbraw/zinc/83/40/77/556834077.db2.gz DMYMFOZQAHDZFC-UHFFFAOYSA-N 1 2 448.499 2.377 50 0 IEAALO O=C(CCn1cc(Br)cn1)Nc1nc2ccccc2n1CC[NH+]1CCOCC1 ZINC000019645655 556840133 /nfs/dbraw/zinc/84/01/33/556840133.db2.gz CJPPQAHNXZXRKK-UHFFFAOYSA-N 1 2 447.337 2.356 50 0 IEAALO O=S(=O)(c1ccc2cccc3c2c1CC3)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000067604247 556843698 /nfs/dbraw/zinc/84/36/98/556843698.db2.gz GSBQQYBBNIVBDX-UHFFFAOYSA-N 1 2 446.536 2.425 50 0 IEAALO COc1ncccc1C(=O)N1CCC[C@@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000019720494 556876094 /nfs/dbraw/zinc/87/60/94/556876094.db2.gz LIKGZLIONPCYEJ-LJQANCHMSA-N 1 2 438.528 2.241 50 0 IEAALO CC(=O)N1CC[NH+](CCN2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)CC1 ZINC000019815742 556919519 /nfs/dbraw/zinc/91/95/19/556919519.db2.gz PBNKNCBSGDVQOX-MXXWWZHRSA-N 1 2 429.520 2.043 50 0 IEAALO COc1cc(CN2CC[N@H+](Cc3cccn3-c3ncccn3)C[C@@H]2CCO)cc(OC)c1 ZINC000019840258 556929381 /nfs/dbraw/zinc/92/93/81/556929381.db2.gz UZWCYTGHTPKKPZ-FQEVSTJZSA-N 1 2 437.544 2.353 50 0 IEAALO COc1cc(CN2CC[N@@H+](Cc3cccn3-c3ncccn3)C[C@@H]2CCO)cc(OC)c1 ZINC000019840258 556929382 /nfs/dbraw/zinc/92/93/82/556929382.db2.gz UZWCYTGHTPKKPZ-FQEVSTJZSA-N 1 2 437.544 2.353 50 0 IEAALO O=C(Nc1c(C(=O)N2CC[NH+](CCO)CC2)cnn1-c1ccccc1Cl)c1ccco1 ZINC000019908683 556942638 /nfs/dbraw/zinc/94/26/38/556942638.db2.gz IBJVWOAPJRBBGK-UHFFFAOYSA-N 1 2 443.891 2.121 50 0 IEAALO COc1cccc(N2C[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)c1 ZINC000020018239 556963395 /nfs/dbraw/zinc/96/33/95/556963395.db2.gz QNNHSZFZWKBLBB-SFHVURJKSA-N 1 2 437.496 2.121 50 0 IEAALO Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)ncn2)c1C ZINC000072436910 556972771 /nfs/dbraw/zinc/97/27/71/556972771.db2.gz SWDFICILNBSMPU-UHFFFAOYSA-N 1 2 434.472 2.068 50 0 IEAALO Cc1oc(-c2n[nH]cc2C(=O)N2CCCC2)cc1S(=O)(=O)N1CC[NH+](CC(C)C)CC1 ZINC000097097164 556984552 /nfs/dbraw/zinc/98/45/52/556984552.db2.gz PNVRQAWJBWFMKO-UHFFFAOYSA-N 1 2 449.577 2.176 50 0 IEAALO COc1cc(OC)cc(N2C(=O)C[C@H]([NH+]3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1 ZINC000020228114 557001085 /nfs/dbraw/zinc/00/10/85/557001085.db2.gz MGCBHOAIWLOOIV-FQEVSTJZSA-N 1 2 429.517 2.060 50 0 IEAALO Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(Cl)cc21 ZINC000020428120 557016282 /nfs/dbraw/zinc/01/62/82/557016282.db2.gz DXCCARMEKREDIF-UHFFFAOYSA-N 1 2 437.905 2.418 50 0 IEAALO COc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(N)=O)CC2)cc1OC ZINC000023157098 557029875 /nfs/dbraw/zinc/02/98/75/557029875.db2.gz KTERKDTXAKGNRF-MRXNPFEDSA-N 1 2 431.518 2.109 50 0 IEAALO COc1ccc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(N)=O)CC2)cc1OC ZINC000023157100 557029945 /nfs/dbraw/zinc/02/99/45/557029945.db2.gz KTERKDTXAKGNRF-INIZCTEOSA-N 1 2 431.518 2.109 50 0 IEAALO Cc1cccc(OCCNC(=O)[C@H](C)[NH+]2CCN(Cc3nnc4n3CCCCC4)CC2)c1 ZINC000048260565 557048875 /nfs/dbraw/zinc/04/88/75/557048875.db2.gz FKVIXUPPGXJCSE-FQEVSTJZSA-N 1 2 440.592 2.014 50 0 IEAALO CCc1ccc(Oc2nccnc2N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000033288311 557065599 /nfs/dbraw/zinc/06/55/99/557065599.db2.gz NDQURPKXVSXYHJ-UHFFFAOYSA-N 1 2 439.560 2.496 50 0 IEAALO Cc1noc(C)c1S(=O)(=O)N1CCC[N@H+](Cc2cc(=O)oc3cc(O)ccc23)CC1 ZINC000017523452 557092935 /nfs/dbraw/zinc/09/29/35/557092935.db2.gz BXOGOKWYYVENDS-UHFFFAOYSA-N 1 2 433.486 2.000 50 0 IEAALO Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+](Cc2cc(=O)oc3cc(O)ccc23)CC1 ZINC000017523452 557092938 /nfs/dbraw/zinc/09/29/38/557092938.db2.gz BXOGOKWYYVENDS-UHFFFAOYSA-N 1 2 433.486 2.000 50 0 IEAALO CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc3c(s2)C[N@H+](C)CC3)ccc1OC ZINC000023607462 557101188 /nfs/dbraw/zinc/10/11/88/557101188.db2.gz JOBKJBTZJVDRGV-UHFFFAOYSA-N 1 2 438.575 2.422 50 0 IEAALO CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc3c(s2)C[N@@H+](C)CC3)ccc1OC ZINC000023607462 557101189 /nfs/dbraw/zinc/10/11/89/557101189.db2.gz JOBKJBTZJVDRGV-UHFFFAOYSA-N 1 2 438.575 2.422 50 0 IEAALO O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023805193 557116811 /nfs/dbraw/zinc/11/68/11/557116811.db2.gz JVFKJKVKPXDARL-QGZVFWFLSA-N 1 2 425.460 2.252 50 0 IEAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023845944 557120318 /nfs/dbraw/zinc/12/03/18/557120318.db2.gz ABTIDAVGOJZNJY-UHFFFAOYSA-N 1 2 430.526 2.289 50 0 IEAALO Cc1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2CC[NH+]2CCOCC2)no1 ZINC000023908461 557125006 /nfs/dbraw/zinc/12/50/06/557125006.db2.gz UKXQBVWFYUONSU-UHFFFAOYSA-N 1 2 446.508 2.444 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(S[C@H](C(=O)NC3CC3)c3ccccc3)nc2)CC1 ZINC000017934796 557129295 /nfs/dbraw/zinc/12/92/95/557129295.db2.gz OCAXBYYUXVOGOR-FQEVSTJZSA-N 1 2 446.598 2.130 50 0 IEAALO Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N[C@@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000024881231 557177612 /nfs/dbraw/zinc/17/76/12/557177612.db2.gz CENZEHSCMKUUNK-QFIPXVFZSA-N 1 2 443.569 2.239 50 0 IEAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3oc(C)c4c3c(=O)[nH]nc4C)CC2)cc1F ZINC000025815758 557227454 /nfs/dbraw/zinc/22/74/54/557227454.db2.gz SMVSSGOUUUZFAC-UHFFFAOYSA-N 1 2 443.479 2.037 50 0 IEAALO COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604404000 557246593 /nfs/dbraw/zinc/24/65/93/557246593.db2.gz HTUDXIQYUDRDPO-MRXNPFEDSA-N 1 2 427.457 2.237 50 0 biogenic IEAALO COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604404000 557246594 /nfs/dbraw/zinc/24/65/94/557246594.db2.gz HTUDXIQYUDRDPO-MRXNPFEDSA-N 1 2 427.457 2.237 50 0 biogenic IEAALO O=C(Nc1ccc(Cl)cc1)[C@H]1C=C([O-])NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+]1 ZINC000026816121 557249214 /nfs/dbraw/zinc/24/92/14/557249214.db2.gz URNSBLCZGLACMD-LJQANCHMSA-N 1 2 425.920 2.341 50 0 IEAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000084487289 557305534 /nfs/dbraw/zinc/30/55/34/557305534.db2.gz MSMDXIPAEUNYCH-HSZRJFAPSA-N 1 2 444.576 2.333 50 0 IEAALO CN(Cc1ccc(Br)s1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1 ZINC000014241711 557329208 /nfs/dbraw/zinc/32/92/08/557329208.db2.gz IAAMJSBYVGYMIN-UHFFFAOYSA-N 1 2 445.408 2.478 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C(=O)OC)[N@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000247855372 557359698 /nfs/dbraw/zinc/35/96/98/557359698.db2.gz TZIHBFDCGFSPRF-ZGXWSNOMSA-N 1 2 432.432 2.162 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C(=O)OC)[N@@H+]3C=Cc4ccccc4[C@H]3[C@H]2C1=O ZINC000247855372 557359701 /nfs/dbraw/zinc/35/97/01/557359701.db2.gz TZIHBFDCGFSPRF-ZGXWSNOMSA-N 1 2 432.432 2.162 50 0 IEAALO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000050197183 557372662 /nfs/dbraw/zinc/37/26/62/557372662.db2.gz KJPDWMMNIXDJJC-SSLQNFTLSA-N 1 2 428.529 2.322 50 0 biogenic IEAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)N(C)c3ccccc3)cc2)CC1 ZINC000408521018 557413266 /nfs/dbraw/zinc/41/32/66/557413266.db2.gz FRWPONCHEHLSJE-IBGZPJMESA-N 1 2 431.558 2.040 50 0 IEAALO CC[N@H+](CC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1)[C@@H](COC)Cc1ccccc1 ZINC000106922828 557533682 /nfs/dbraw/zinc/53/36/82/557533682.db2.gz GAYVGKFNXAUBIK-WOJBJXKFSA-N 1 2 448.589 2.069 50 0 IEAALO CC[N@@H+](CC(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1)[C@@H](COC)Cc1ccccc1 ZINC000106922828 557533685 /nfs/dbraw/zinc/53/36/85/557533685.db2.gz GAYVGKFNXAUBIK-WOJBJXKFSA-N 1 2 448.589 2.069 50 0 IEAALO COC(=O)N1CCN(c2cc[nH+]cc2NS(=O)(=O)c2cc(C)c(OC)cc2C)CC1 ZINC000225743701 557771837 /nfs/dbraw/zinc/77/18/37/557771837.db2.gz WGCFJJUNUNFFCF-UHFFFAOYSA-N 1 2 434.518 2.396 50 0 IEAALO COc1ccc(Br)cc1C[N@H+](C)CC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000009986350 562978227 /nfs/dbraw/zinc/97/82/27/562978227.db2.gz CDMXZQIHSCJRMO-UHFFFAOYSA-N 1 2 442.335 2.176 50 0 IEAALO COc1ccc(Br)cc1C[N@@H+](C)CC(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000009986350 562978229 /nfs/dbraw/zinc/97/82/29/562978229.db2.gz CDMXZQIHSCJRMO-UHFFFAOYSA-N 1 2 442.335 2.176 50 0 IEAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCCn1cccn1 ZINC000011842400 562979469 /nfs/dbraw/zinc/97/94/69/562979469.db2.gz QKOOHIRIVXXFBL-HSZRJFAPSA-N 1 2 431.540 2.447 50 0 IEAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCCn1cccn1 ZINC000011842400 562979471 /nfs/dbraw/zinc/97/94/71/562979471.db2.gz QKOOHIRIVXXFBL-HSZRJFAPSA-N 1 2 431.540 2.447 50 0 IEAALO CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)[NH+]1CCOCC1 ZINC000013002430 562983900 /nfs/dbraw/zinc/98/39/00/562983900.db2.gz GMSGVANSZZBLSU-UHFFFAOYSA-N 1 2 435.521 2.467 50 0 IEAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1cnccn1 ZINC000013594930 562996548 /nfs/dbraw/zinc/99/65/48/562996548.db2.gz FAAIAXOYZPDZNF-QHCPKHFHSA-N 1 2 445.523 2.318 50 0 IEAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1)NCCc1cnccn1 ZINC000013594930 562996549 /nfs/dbraw/zinc/99/65/49/562996549.db2.gz FAAIAXOYZPDZNF-QHCPKHFHSA-N 1 2 445.523 2.318 50 0 IEAALO CC(C)CCNC(=O)CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020107527 563023561 /nfs/dbraw/zinc/02/35/61/563023561.db2.gz JUGCVGRHASFNLV-UHFFFAOYSA-N 1 2 426.652 2.309 50 0 IEAALO Cc1cc(NC(=O)COc2coc(C[NH+]3CCN(c4ccc(F)cc4)CC3)cc2=O)no1 ZINC000056949842 563143085 /nfs/dbraw/zinc/14/30/85/563143085.db2.gz SKWKHUOBMMKGBZ-UHFFFAOYSA-N 1 2 442.447 2.415 50 0 IEAALO COCCn1c(CN2CC[NH+](CC3CC3)CC2)cnc1S(=O)(=O)CC1CCCCC1 ZINC000023373586 568613584 /nfs/dbraw/zinc/61/35/84/568613584.db2.gz FUOOCBHFIKIKNI-UHFFFAOYSA-N 1 2 438.638 2.411 50 0 IEAALO Cc1nc(-c2cccc(NC(=O)C(=O)Nc3cnn(CC[NH+]4CCOCC4)c3)c2)oc1C ZINC000084061754 568790727 /nfs/dbraw/zinc/79/07/27/568790727.db2.gz IKUKOOSWNUJECI-UHFFFAOYSA-N 1 2 438.488 2.064 50 0 IEAALO C[N@@H+]1CCN(C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000229872367 568887105 /nfs/dbraw/zinc/88/71/05/568887105.db2.gz OMMWXTGNNMPMSE-RBUKOAKNSA-N 1 2 446.548 2.085 50 0 IEAALO C[N@H+]1CCN(C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000229872367 568887107 /nfs/dbraw/zinc/88/71/07/568887107.db2.gz OMMWXTGNNMPMSE-RBUKOAKNSA-N 1 2 446.548 2.085 50 0 IEAALO O=S(=O)(c1ccc(Br)cc1)N1CCCSC[C@H]1C[NH+]1CCOCC1 ZINC000090609229 568891402 /nfs/dbraw/zinc/89/14/02/568891402.db2.gz JOGKWHMLKXIWAD-OAHLLOKOSA-N 1 2 435.409 2.278 50 0 IEAALO CC(C)(C)c1cc(=O)n2c(n1)SC[C@H](C(=O)N1CC[NH+](Cc3ccncc3)CC1)C2 ZINC000090609720 568891565 /nfs/dbraw/zinc/89/15/65/568891565.db2.gz NWYZPSUYOSXBKX-QGZVFWFLSA-N 1 2 427.574 2.002 50 0 IEAALO COc1ccc(OC[C@@H](O)C[N@H+](Cc2cccc(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229400 568913125 /nfs/dbraw/zinc/91/31/25/568913125.db2.gz WVPPMIXRLIUFKT-OALUTQOASA-N 1 2 435.542 2.133 50 0 IEAALO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2cccc(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229400 568913126 /nfs/dbraw/zinc/91/31/26/568913126.db2.gz WVPPMIXRLIUFKT-OALUTQOASA-N 1 2 435.542 2.133 50 0 IEAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1 ZINC000248379607 568919280 /nfs/dbraw/zinc/91/92/80/568919280.db2.gz NJGDHZSYSJZOQZ-SMOZNVCYSA-N 1 2 433.439 2.460 50 0 IEAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1 ZINC000248379607 568919282 /nfs/dbraw/zinc/91/92/82/568919282.db2.gz NJGDHZSYSJZOQZ-SMOZNVCYSA-N 1 2 433.439 2.460 50 0 IEAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1ccco1 ZINC000026853921 568919531 /nfs/dbraw/zinc/91/95/31/568919531.db2.gz XJZORUHXGIPXLD-FQEVSTJZSA-N 1 2 427.457 2.354 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@H]1c1ccco1 ZINC000026853921 568919532 /nfs/dbraw/zinc/91/95/32/568919532.db2.gz XJZORUHXGIPXLD-FQEVSTJZSA-N 1 2 427.457 2.354 50 0 IEAALO Cc1nn(-c2ccc(-c3ccc(C)c(C)c3)nn2)c(C)c1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000065138142 569110574 /nfs/dbraw/zinc/11/05/74/569110574.db2.gz WHDBJGIIILQQKK-UHFFFAOYSA-N 1 2 440.573 2.499 50 0 IEAALO CC(=O)c1ccc(S(=O)(=O)N2CC[NH+](CCc3cn(C)c4ncccc34)CC2)cc1 ZINC000065164758 569112782 /nfs/dbraw/zinc/11/27/82/569112782.db2.gz BZZILCTWXBXBAX-UHFFFAOYSA-N 1 2 426.542 2.325 50 0 IEAALO CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(C(=O)c4ccco4)CC3)C2)nc[nH+]1 ZINC000065244979 569121708 /nfs/dbraw/zinc/12/17/08/569121708.db2.gz POWSLNNOFKPEOI-SFHVURJKSA-N 1 2 440.548 2.483 50 0 IEAALO CCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(C(=O)c4ccco4)CC3)C2)[nH+]cn1 ZINC000065244979 569121710 /nfs/dbraw/zinc/12/17/10/569121710.db2.gz POWSLNNOFKPEOI-SFHVURJKSA-N 1 2 440.548 2.483 50 0 IEAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)CCN(C(=O)C(C)C)C1 ZINC000065292024 569130581 /nfs/dbraw/zinc/13/05/81/569130581.db2.gz VHSLPOMPOPEHNA-HXUWFJFHSA-N 1 2 429.533 2.308 50 0 IEAALO CC[NH+]1CCN(C(=O)[C@H](C)n2cc(C)s/c2=N\C(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000037435914 569196147 /nfs/dbraw/zinc/19/61/47/569196147.db2.gz LOBNSDXFRMAFBT-GBWQBGJGSA-N 1 2 446.573 2.341 50 0 IEAALO CCC[C@@H](C(=O)N1CCN(Cc2ccncc2)CC1)[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000078968791 569320720 /nfs/dbraw/zinc/32/07/20/569320720.db2.gz XQSFSLOLEGMTGN-NRFANRHFSA-N 1 2 445.608 2.447 50 0 IEAALO CO[C@H](C)c1nc(C[NH+]2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cs1 ZINC000078990839 569321414 /nfs/dbraw/zinc/32/14/14/569321414.db2.gz FQHSCSOYQADUIP-CYBMUJFWSA-N 1 2 438.575 2.349 50 0 IEAALO O=C(CC1(Cn2cnnn2)CCCCC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000079484785 569330969 /nfs/dbraw/zinc/33/09/69/569330969.db2.gz VSWVOJJIZOBFCX-UHFFFAOYSA-N 1 2 426.521 2.087 50 0 IEAALO O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000095350630 569361891 /nfs/dbraw/zinc/36/18/91/569361891.db2.gz PGSAADJPEDFCDA-RUZDIDTESA-N 1 2 448.523 2.274 50 0 IEAALO C[C@H](C(=O)N1CCN(c2ncccn2)CC1)N1CCc2c([nH+]cn2CCc2ccccc2)C1 ZINC000095454687 569368383 /nfs/dbraw/zinc/36/83/83/569368383.db2.gz GARSLQOSCNWUNS-HXUWFJFHSA-N 1 2 445.571 2.011 50 0 IEAALO O=C(NCC[NH+]1CCOCC1)c1cn(-c2cc(F)c(F)c(F)c2)c(=O)c2ccccc12 ZINC000095472996 569372355 /nfs/dbraw/zinc/37/23/55/569372355.db2.gz YBFUAPXWFUPYBZ-UHFFFAOYSA-N 1 2 431.414 2.470 50 0 IEAALO COC(=O)c1ccccc1S(=O)(=O)N1CCN(Cc2c(C)[nH+]c3cc(C)ccn32)CC1 ZINC000095953007 569376699 /nfs/dbraw/zinc/37/66/99/569376699.db2.gz XJONIIYHKGBLDQ-UHFFFAOYSA-N 1 2 442.541 2.244 50 0 IEAALO Cn1c[nH+]cc1CCNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 ZINC000096011899 569380001 /nfs/dbraw/zinc/38/00/01/569380001.db2.gz RACVHMCOIJUYLW-UHFFFAOYSA-N 1 2 444.479 2.199 50 0 IEAALO COc1cc2c(cc1OC)CN(Cc1cc(=O)c(O)c(C[NH+]3CCSCC3)n1C)CC2 ZINC000096114063 569382674 /nfs/dbraw/zinc/38/26/74/569382674.db2.gz BCVFIMXKKGSZBX-UHFFFAOYSA-N 1 2 445.585 2.215 50 0 biogenic IEAALO COc1ccc(C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000055408404 569404744 /nfs/dbraw/zinc/40/47/44/569404744.db2.gz KXHGIKJETABOBE-ROUUACIJSA-N 1 2 429.947 2.078 50 0 IEAALO Cc1csc(NC(=O)C[NH+]2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)n1 ZINC000056932032 569427845 /nfs/dbraw/zinc/42/78/45/569427845.db2.gz KSHNUMMOCPBJDZ-UHFFFAOYSA-N 1 2 431.493 2.116 50 0 IEAALO COc1ccccc1N1CC[NH+](Cc2cc(=O)c(OCC(=O)NC(C)(C)C)co2)CC1 ZINC000056949928 569428271 /nfs/dbraw/zinc/42/82/71/569428271.db2.gz ZLOUNTQGOHLAMD-UHFFFAOYSA-N 1 2 429.517 2.264 50 0 IEAALO COC(=O)c1ccc2c(c1)nc(C[NH+]1CCC(C(=O)NCc3ccccc3)CC1)[nH]c2=O ZINC000029188676 569428639 /nfs/dbraw/zinc/42/86/39/569428639.db2.gz YTMHERYHKHRVPE-UHFFFAOYSA-N 1 2 434.496 2.238 50 0 IEAALO COCCn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000057122061 569429563 /nfs/dbraw/zinc/42/95/63/569429563.db2.gz JNGIDZQTQMURIE-UHFFFAOYSA-N 1 2 433.512 2.272 50 0 IEAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000230202464 569440104 /nfs/dbraw/zinc/44/01/04/569440104.db2.gz NJGDHZSYSJZOQZ-VKDGWMQASA-N 1 2 433.439 2.460 50 0 IEAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@H+]2[C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000230202464 569440105 /nfs/dbraw/zinc/44/01/05/569440105.db2.gz NJGDHZSYSJZOQZ-VKDGWMQASA-N 1 2 433.439 2.460 50 0 IEAALO O=C(CN1N=C(c2ccccc2)CCC1=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000058094964 569447304 /nfs/dbraw/zinc/44/73/04/569447304.db2.gz DBJAIAMXFOZDLX-UHFFFAOYSA-N 1 2 437.519 2.091 50 0 IEAALO O=C(NC1CCN(c2ncccn2)CC1)c1ccc(S(=O)(=O)Nc2cc[nH+]cc2)cc1 ZINC000058138863 569448453 /nfs/dbraw/zinc/44/84/53/569448453.db2.gz URXBZYXVTYUOIQ-UHFFFAOYSA-N 1 2 438.513 2.071 50 0 IEAALO COCCNc1[nH+]c2cc(C(=O)N[C@@H]3CCCN(C(=O)c4ccco4)C3)ccc2n1C ZINC000670456495 569458314 /nfs/dbraw/zinc/45/83/14/569458314.db2.gz QUUILLRICWTDLP-MRXNPFEDSA-N 1 2 425.489 2.259 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCc4[nH]c5ccccc5c4C3)c2)CC1 ZINC000032296174 569461075 /nfs/dbraw/zinc/46/10/75/569461075.db2.gz WAXSPDLPSPSMQM-UHFFFAOYSA-N 1 2 438.553 2.303 50 0 IEAALO Cc1nc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)cs1 ZINC000038483713 569462723 /nfs/dbraw/zinc/46/27/23/569462723.db2.gz FVDWDHPICOBLFM-UHFFFAOYSA-N 1 2 448.556 2.348 50 0 IEAALO O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000067262429 569466703 /nfs/dbraw/zinc/46/67/03/569466703.db2.gz HWIHVFXJDFPDQH-UHFFFAOYSA-N 1 2 446.486 2.436 50 0 IEAALO CCC[NH+]1CCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)CC1 ZINC000067336080 569468892 /nfs/dbraw/zinc/46/88/92/569468892.db2.gz CKQAAWILWOKAFJ-UHFFFAOYSA-N 1 2 425.942 2.086 50 0 IEAALO CCOc1ccc(CNC(=O)c2cnc(N3CCN(c4cccc[nH+]4)CC3)nc2N)cc1 ZINC000067336640 569468952 /nfs/dbraw/zinc/46/89/52/569468952.db2.gz WGDUSQCXWZWUMT-UHFFFAOYSA-N 1 2 433.516 2.109 50 0 IEAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c1 ZINC000008705499 569470396 /nfs/dbraw/zinc/47/03/96/569470396.db2.gz YFNKRXQTDUCGOT-MTTLDHAHSA-N 1 2 444.532 2.373 50 0 IEAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c1 ZINC000008705499 569470397 /nfs/dbraw/zinc/47/03/97/569470397.db2.gz YFNKRXQTDUCGOT-MTTLDHAHSA-N 1 2 444.532 2.373 50 0 IEAALO CCOCCN1[NH+]=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C ZINC000008724553 569472006 /nfs/dbraw/zinc/47/20/06/569472006.db2.gz XXOJSONQNNWMEF-AWEZNQCLSA-N 1 2 444.923 2.392 50 0 IEAALO Cc1nn(-c2ccccc2)c(C)c1C[N@H+](C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008726695 569472291 /nfs/dbraw/zinc/47/22/91/569472291.db2.gz OUCYQDSDDIPJPB-UHFFFAOYSA-N 1 2 438.532 2.207 50 0 IEAALO Cc1nn(-c2ccccc2)c(C)c1C[N@@H+](C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O ZINC000008726695 569472292 /nfs/dbraw/zinc/47/22/92/569472292.db2.gz OUCYQDSDDIPJPB-UHFFFAOYSA-N 1 2 438.532 2.207 50 0 IEAALO CN(C)c1[nH+]cccc1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 ZINC000040133999 569490513 /nfs/dbraw/zinc/49/05/13/569490513.db2.gz NLJHIIMJGRXTNT-UHFFFAOYSA-N 1 2 427.324 2.169 50 0 IEAALO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000040145701 569492143 /nfs/dbraw/zinc/49/21/43/569492143.db2.gz LEZZPJLCZHFUTM-GOSISDBHSA-N 1 2 435.550 2.140 50 0 IEAALO O=C(NCCCn1cc[nH+]c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 ZINC000009130001 569505927 /nfs/dbraw/zinc/50/59/27/569505927.db2.gz TTZBJATVALAXOS-GOSISDBHSA-N 1 2 430.555 2.267 50 0 IEAALO CC[NH+]1CCN(S(=O)(=O)c2cccc(NC(=O)N(C)Cc3cnc(C)s3)c2)CC1 ZINC000069739695 569515764 /nfs/dbraw/zinc/51/57/64/569515764.db2.gz WXETVRJNIGPHOY-UHFFFAOYSA-N 1 2 437.591 2.442 50 0 IEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)[nH]c(=O)n(CCc2ccccc2)c1=O ZINC000009334866 569523240 /nfs/dbraw/zinc/52/32/40/569523240.db2.gz ODRKDSFEGZQUNL-NRFANRHFSA-N 1 2 432.480 2.210 50 0 biogenic IEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(CCc2ccccc2)c1O ZINC000009334866 569523241 /nfs/dbraw/zinc/52/32/41/569523241.db2.gz ODRKDSFEGZQUNL-NRFANRHFSA-N 1 2 432.480 2.210 50 0 biogenic IEAALO COc1cc2c(cc1OC)C[N@H+](CC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CC2 ZINC000009429890 569533806 /nfs/dbraw/zinc/53/38/06/569533806.db2.gz REQMXPXMKANBKH-UHFFFAOYSA-N 1 2 436.512 2.498 50 0 IEAALO COc1cc2c(cc1OC)C[N@@H+](CC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)CC2 ZINC000009429890 569533807 /nfs/dbraw/zinc/53/38/07/569533807.db2.gz REQMXPXMKANBKH-UHFFFAOYSA-N 1 2 436.512 2.498 50 0 IEAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009502488 569541712 /nfs/dbraw/zinc/54/17/12/569541712.db2.gz FGZQIXDKYCICRF-MSOLQXFVSA-N 1 2 442.541 2.146 50 0 IEAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)c(OC)c1 ZINC000009526817 569544503 /nfs/dbraw/zinc/54/45/03/569544503.db2.gz TVFMBIJTOWLAHC-UHFFFAOYSA-N 1 2 440.475 2.193 50 0 biogenic IEAALO O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000070638021 569548940 /nfs/dbraw/zinc/54/89/40/569548940.db2.gz LAGYQLOFUHVLJY-UHFFFAOYSA-N 1 2 433.516 2.354 50 0 IEAALO O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000009593190 569550430 /nfs/dbraw/zinc/55/04/30/569550430.db2.gz WDOMIQAXQDONMD-UHFFFAOYSA-N 1 2 428.514 2.002 50 0 IEAALO CCCC[NH+]1CCN(c2ncc(S(=O)(=O)c3cc(Cl)ccc3OC)c(N)n2)CC1 ZINC000071771997 569580854 /nfs/dbraw/zinc/58/08/54/569580854.db2.gz YQYZEVSAMYRDJA-UHFFFAOYSA-N 1 2 439.969 2.476 50 0 IEAALO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000008686025 132290571 /nfs/dbraw/zinc/29/05/71/132290571.db2.gz OLQANJSNMVMWOL-UHFFFAOYSA-N 1 2 434.949 2.482 50 0 IEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000022759810 518726970 /nfs/dbraw/zinc/72/69/70/518726970.db2.gz FOYJWHCJSYVLMD-UHFFFAOYSA-N 1 2 437.484 2.196 50 0 IEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000022759810 518726978 /nfs/dbraw/zinc/72/69/78/518726978.db2.gz FOYJWHCJSYVLMD-UHFFFAOYSA-N 1 2 437.484 2.196 50 0 IEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000022759804 518728535 /nfs/dbraw/zinc/72/85/35/518728535.db2.gz HTRRFXSAFWBWKX-UHFFFAOYSA-N 1 2 432.384 2.060 50 0 IEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000022759804 518728540 /nfs/dbraw/zinc/72/85/40/518728540.db2.gz HTRRFXSAFWBWKX-UHFFFAOYSA-N 1 2 432.384 2.060 50 0 IEAALO CC(C)(CO)CNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000012299018 519279551 /nfs/dbraw/zinc/27/95/51/519279551.db2.gz XQWOUWMHELLFEX-NRFANRHFSA-N 1 2 425.529 2.304 50 0 IEAALO CC(C)(CO)CNC(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(Oc2ccccc2)c1 ZINC000012299018 519279562 /nfs/dbraw/zinc/27/95/62/519279562.db2.gz XQWOUWMHELLFEX-NRFANRHFSA-N 1 2 425.529 2.304 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560277 520510698 /nfs/dbraw/zinc/51/06/98/520510698.db2.gz HTIRTVKGVHRZQS-YLJYHZDGSA-N 1 2 429.517 2.441 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560277 520510704 /nfs/dbraw/zinc/51/07/04/520510704.db2.gz HTIRTVKGVHRZQS-YLJYHZDGSA-N 1 2 429.517 2.441 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCCN(C(=O)C3CC3)CC2)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000035992858 520512283 /nfs/dbraw/zinc/51/22/83/520512283.db2.gz IZERKNMOJNFVTF-OAQYLSRUSA-N 1 2 440.544 2.144 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCCN(C(=O)C3CC3)CC2)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000035992858 520512291 /nfs/dbraw/zinc/51/22/91/520512291.db2.gz IZERKNMOJNFVTF-OAQYLSRUSA-N 1 2 440.544 2.144 50 0 IEAALO CC1CCN(Cc2nnnn2CCCC(=O)N[C@@H](Cn2cc[nH+]c2)c2ccccc2)CC1 ZINC000012306663 521028076 /nfs/dbraw/zinc/02/80/76/521028076.db2.gz KKMKMUJYGZYRBW-NRFANRHFSA-N 1 2 436.564 2.439 50 0 IEAALO CC1CCN(c2ccc(NC(=O)CN3CC[NH+](CC(=O)N4CCCC4)CC3)cc2)CC1 ZINC000022802163 521043927 /nfs/dbraw/zinc/04/39/27/521043927.db2.gz YZYGPRPJHXMFAY-UHFFFAOYSA-N 1 2 427.593 2.101 50 0 IEAALO CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CC[NH+]([C@@H](C)C(=O)NC(=O)NC(C)C)CC1 ZINC000022915871 521087567 /nfs/dbraw/zinc/08/75/67/521087567.db2.gz LFSBAKJEWUQLLR-MAUKXSAKSA-N 1 2 438.956 2.185 50 0 IEAALO CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1OC ZINC000035392747 521116738 /nfs/dbraw/zinc/11/67/38/521116738.db2.gz ZIKQLSUGMFAKCD-UHFFFAOYSA-N 1 2 433.530 2.282 50 0 IEAALO CCOc1ccccc1NC(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000020766380 521524293 /nfs/dbraw/zinc/52/42/93/521524293.db2.gz BIOGMZQXYPBALP-UHFFFAOYSA-N 1 2 447.557 2.429 50 0 IEAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)CC1 ZINC000021738233 521669096 /nfs/dbraw/zinc/66/90/96/521669096.db2.gz VASHLQLHEGDJHH-ZDUSSCGKSA-N 1 2 436.534 2.407 50 0 IEAALO CCS(=O)(=O)c1ncc(C[N@H+](C[C@H]2CCC(=O)N2)C(C)C)n1CCc1ccccc1 ZINC000012198270 521694745 /nfs/dbraw/zinc/69/47/45/521694745.db2.gz UTWGHLJYOKAWRV-LJQANCHMSA-N 1 2 432.590 2.408 50 0 IEAALO CCS(=O)(=O)c1ncc(C[N@@H+](C[C@H]2CCC(=O)N2)C(C)C)n1CCc1ccccc1 ZINC000012198270 521694747 /nfs/dbraw/zinc/69/47/47/521694747.db2.gz UTWGHLJYOKAWRV-LJQANCHMSA-N 1 2 432.590 2.408 50 0 IEAALO CCNC(=O)NC(=O)[C@@H](OC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccccc1 ZINC000022358746 521741838 /nfs/dbraw/zinc/74/18/38/521741838.db2.gz JFGDCQOGSLFUBJ-FQEVSTJZSA-N 1 2 425.485 2.263 50 0 IEAALO CC[C@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(CCCOC)C1=O ZINC000036028145 521895165 /nfs/dbraw/zinc/89/51/65/521895165.db2.gz ASKKERLSZJYRNC-ICSRJNTNSA-N 1 2 437.606 2.359 50 0 IEAALO COC(=O)c1ccccc1S(=O)(=O)N(CCC[NH+]1CCOCC1)Cc1cccs1 ZINC000020685424 522287407 /nfs/dbraw/zinc/28/74/07/522287407.db2.gz HWKSTNZZXDMSOO-UHFFFAOYSA-N 1 2 438.571 2.448 50 0 IEAALO CN(CC(=O)N1CC[NH+](Cc2ccccc2F)CC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000012751634 522438059 /nfs/dbraw/zinc/43/80/59/522438059.db2.gz NQLGKYANJOMJRV-UHFFFAOYSA-N 1 2 439.940 2.444 50 0 IEAALO COC(=O)CCCC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000012465477 522953537 /nfs/dbraw/zinc/95/35/37/522953537.db2.gz OFWNIQMRJBSQEI-IBGZPJMESA-N 1 2 430.549 2.092 50 0 IEAALO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c2cc(C)ccc2O1 ZINC000020902420 523230574 /nfs/dbraw/zinc/23/05/74/523230574.db2.gz QGZWDPBGXVCOFL-FQEVSTJZSA-N 1 2 444.576 2.253 50 0 IEAALO COc1ccc(-c2noc(CN3CC[NH+](CC(=O)N4CCCCCC4)CC3)n2)c(OC)c1 ZINC000022914836 523289495 /nfs/dbraw/zinc/28/94/95/523289495.db2.gz DQJANMSYSYWVRZ-UHFFFAOYSA-N 1 2 443.548 2.274 50 0 IEAALO COCCCNC(=O)C[NH+]1CCN(Cn2nc(-c3ccc(Cl)cc3)oc2=S)CC1 ZINC000022912078 523324869 /nfs/dbraw/zinc/32/48/69/523324869.db2.gz RXOFTKMWPSZUAK-UHFFFAOYSA-N 1 2 439.969 2.254 50 0 IEAALO CN(Cc1[nH+]ccn1C)C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 ZINC000012299796 523594609 /nfs/dbraw/zinc/59/46/09/523594609.db2.gz YMMCUKOTSWYVMG-UHFFFAOYSA-N 1 2 440.953 2.149 50 0 IEAALO CC[C@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022918535 523630481 /nfs/dbraw/zinc/63/04/81/523630481.db2.gz PRJUTIZBHRVRIE-XMMPIXPASA-N 1 2 436.512 2.348 50 0 IEAALO COc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1S(=O)(=O)NC1CCCC1 ZINC000012807070 523653069 /nfs/dbraw/zinc/65/30/69/523653069.db2.gz TUSRRZLWCDUPIY-UHFFFAOYSA-N 1 2 444.557 2.274 50 0 IEAALO COc1ccc(CCNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(C)cc2)cc1OC ZINC000012454171 523959708 /nfs/dbraw/zinc/95/97/08/523959708.db2.gz AXBNTFONGYYGAG-HXUWFJFHSA-N 1 2 425.529 2.062 50 0 IEAALO COc1ccc(CCNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(C)cc2)cc1OC ZINC000012454171 523959713 /nfs/dbraw/zinc/95/97/13/523959713.db2.gz AXBNTFONGYYGAG-HXUWFJFHSA-N 1 2 425.529 2.062 50 0 IEAALO CN(C)C(=O)C[NH+]1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)CC1 ZINC000022785205 523987803 /nfs/dbraw/zinc/98/78/03/523987803.db2.gz LKOWDSIYPIOYTM-KRWDZBQOSA-N 1 2 445.614 2.193 50 0 IEAALO COc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035907733 524688618 /nfs/dbraw/zinc/68/86/18/524688618.db2.gz VPBKIFQNIUDKBH-INIZCTEOSA-N 1 2 433.530 2.037 50 0 IEAALO Cc1cccn2c(=O)c3cc(C(=O)NCC[NH+]4CCOCC4)n(Cc4ccccc4)c3nc12 ZINC000020518653 525458208 /nfs/dbraw/zinc/45/82/08/525458208.db2.gz SWTQYMJBQVWFPQ-UHFFFAOYSA-N 1 2 445.523 2.068 50 0 IEAALO Cc1ccc(-c2nnc(SCC(=O)N3CC[NH+](CCO)CC3)n2-c2ccccc2)cc1 ZINC000021792743 525854757 /nfs/dbraw/zinc/85/47/57/525854757.db2.gz NJODDISLVJZTEL-UHFFFAOYSA-N 1 2 437.569 2.471 50 0 IEAALO COc1cccc(N2C[C@H](C(=O)NCC3(N4CC[NH+](C)CC4)CCCCC3)CC2=O)c1 ZINC000020676905 526163512 /nfs/dbraw/zinc/16/35/12/526163512.db2.gz LSPOKJHCYXAFEZ-LJQANCHMSA-N 1 2 428.577 2.115 50 0 IEAALO O=C(NCC[NH+]1CCOCC1)C1CCC(Cn2c(=O)c3ccccc3[nH]c2=S)CC1 ZINC000020644729 526316636 /nfs/dbraw/zinc/31/66/36/526316636.db2.gz ISTMEPZKIWNYEU-UHFFFAOYSA-N 1 2 430.574 2.314 50 0 IEAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000020775966 526318174 /nfs/dbraw/zinc/31/81/74/526318174.db2.gz LEBPHLSCKNCMEY-FQEVSTJZSA-N 1 2 435.572 2.297 50 0 IEAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(Cl)cc1Cl ZINC000012444759 526367221 /nfs/dbraw/zinc/36/72/21/526367221.db2.gz JUEGXQSMZFKTGT-UHFFFAOYSA-N 1 2 443.356 2.270 50 0 IEAALO O=C([C@H]1CCc2nc(N3CCCC3)ncc2C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000065289379 526554950 /nfs/dbraw/zinc/55/49/50/526554950.db2.gz KLPZVDFJMHOJCC-IBGZPJMESA-N 1 2 449.555 2.255 50 0 IEAALO O=C(CC[C@@H]1NC(=O)NC1=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000012854222 526563026 /nfs/dbraw/zinc/56/30/26/526563026.db2.gz QFTMKAWONPJAGT-IBGZPJMESA-N 1 2 442.466 2.187 50 0 IEAALO O=C(CC[C@H]1N=C2c3ccccc3NC(=S)N2C1=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020642605 526574830 /nfs/dbraw/zinc/57/48/30/526574830.db2.gz MZYYJMFKFMIHRW-HXUWFJFHSA-N 1 2 447.564 2.479 50 0 IEAALO O=C(C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1)N[C@H]1CCCc2ccccc21 ZINC000022916410 526773446 /nfs/dbraw/zinc/77/34/46/526773446.db2.gz WXYYDARZTMAVNP-FQEVSTJZSA-N 1 2 437.569 2.067 50 0 IEAALO O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012688219 527077381 /nfs/dbraw/zinc/07/73/81/527077381.db2.gz HPHLOXJMUIVOTA-UHFFFAOYSA-N 1 2 425.470 2.301 50 0 IEAALO Cn1c2nc(C[N@@H+]3CCc4ccccc4C3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000020517479 527120688 /nfs/dbraw/zinc/12/06/88/527120688.db2.gz WXZVNBMSSMQJAS-UHFFFAOYSA-N 1 2 429.524 2.235 50 0 IEAALO Cn1c2nc(C[N@H+]3CCc4ccccc4C3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000020517479 527120697 /nfs/dbraw/zinc/12/06/97/527120697.db2.gz WXZVNBMSSMQJAS-UHFFFAOYSA-N 1 2 429.524 2.235 50 0 IEAALO O=S(=O)(c1ccc(N2CCCCS2(=O)=O)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020604111 527278256 /nfs/dbraw/zinc/27/82/56/527278256.db2.gz NUZQDUVGDMYXHI-UHFFFAOYSA-N 1 2 449.598 2.123 50 0 IEAALO O=S(=O)(c1ccccc1F)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000012769875 527290184 /nfs/dbraw/zinc/29/01/84/527290184.db2.gz PISYTGMKKCUKNE-UHFFFAOYSA-N 1 2 438.488 2.466 50 0 IEAALO CCc1[nH+]c2ccccc2n1CC(=O)N1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000009714906 536158846 /nfs/dbraw/zinc/15/88/46/536158846.db2.gz WDQJJUSNUYMMKV-OAQYLSRUSA-N 1 2 434.496 2.252 50 0 IEAALO Cc1cccn2c(=O)c(C=C3SC(=S)NC3=O)c(NCCC[NH+]3CCOCC3)nc12 ZINC000002232179 555760205 /nfs/dbraw/zinc/76/02/05/555760205.db2.gz TYROURGQOUNXTJ-QINSGFPZSA-N 1 2 445.570 2.466 50 0 IEAALO O=C(c1coc(CN2CC[NH+](Cc3cccnc3)CC2)n1)N1CCN(c2ccccc2)CC1 ZINC000034678392 555797073 /nfs/dbraw/zinc/79/70/73/555797073.db2.gz TZLZFLNPGYASQU-UHFFFAOYSA-N 1 2 446.555 2.350 50 0 IEAALO CC(C)COC[C@H](O)C[N@@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000034691707 555804516 /nfs/dbraw/zinc/80/45/16/555804516.db2.gz IJWSEAPWNMIKCH-RTWAWAEBSA-N 1 2 448.560 2.002 50 0 IEAALO CC(C)COC[C@H](O)C[N@H+]1CCO[C@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 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C[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4ccc5c(c4)OCO5)n3)c2C2CC2)CC1 ZINC000015002093 556480116 /nfs/dbraw/zinc/48/01/16/556480116.db2.gz UCFURJMTNQGDNO-UHFFFAOYSA-N 1 2 432.484 2.323 50 0 IEAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C)CC1 ZINC000015007280 556481860 /nfs/dbraw/zinc/48/18/60/556481860.db2.gz QBRSSGUBNDCCBU-UHFFFAOYSA-N 1 2 432.528 2.141 50 0 IEAALO O=C(CCNC(=O)c1ccc(Br)cc1)NCc1cccnc1-n1cc[nH+]c1 ZINC000029920104 556486654 /nfs/dbraw/zinc/48/66/54/556486654.db2.gz QDBVZBOZGVKJKT-UHFFFAOYSA-N 1 2 428.290 2.466 50 0 IEAALO CS(=O)(=O)N1CCC(Oc2ccc(C(=O)NCCCn3cc[nH+]c3)cc2Cl)CC1 ZINC000015064310 556491700 /nfs/dbraw/zinc/49/17/00/556491700.db2.gz SGEQGEBJLKXTSM-UHFFFAOYSA-N 1 2 440.953 2.159 50 0 IEAALO Cc1cc(C)n(-c2cccc(CN(C)C(=O)Cn3nnnc3C[NH+]3CCC(C)CC3)c2)n1 ZINC000015069571 556494576 /nfs/dbraw/zinc/49/45/76/556494576.db2.gz WGSMLMRNAYEWOV-UHFFFAOYSA-N 1 2 436.564 2.366 50 0 IEAALO COC(=O)C1(CNC(=O)CS(=O)(=O)Nc2ccc([NH+]3CCCCC3)cc2)CCCC1 ZINC000072307203 556561628 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/nfs/dbraw/zinc/62/80/93/556628093.db2.gz PFBOSWJHAKQKSQ-NCYKPQTJSA-N 1 2 448.475 2.317 50 0 biogenic IEAALO C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nc3c(s2)C[N@H+](Cc2ccccc2)CC3)C1=O ZINC000011764547 556654432 /nfs/dbraw/zinc/65/44/32/556654432.db2.gz PXMVKRXKHYGSDF-JOCHJYFZSA-N 1 2 439.541 2.360 50 0 IEAALO C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nc3c(s2)C[N@@H+](Cc2ccccc2)CC3)C1=O ZINC000011764547 556654433 /nfs/dbraw/zinc/65/44/33/556654433.db2.gz PXMVKRXKHYGSDF-JOCHJYFZSA-N 1 2 439.541 2.360 50 0 IEAALO Cc1noc([C@@H]2CCC[N@@H+]([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2)n1 ZINC000247999420 556654739 /nfs/dbraw/zinc/65/47/39/556654739.db2.gz DZTFHPZJAJKDOH-ZYHUDNBSSA-N 1 2 425.411 2.118 50 0 IEAALO Cc1noc([C@@H]2CCC[N@H+]([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2)n1 ZINC000247999420 556654742 /nfs/dbraw/zinc/65/47/42/556654742.db2.gz DZTFHPZJAJKDOH-ZYHUDNBSSA-N 1 2 425.411 2.118 50 0 IEAALO Cc1nc2ccccc2n(CCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1=O ZINC000033005143 556654762 /nfs/dbraw/zinc/65/47/62/556654762.db2.gz LPLCUWRIHQVNEB-UHFFFAOYSA-N 1 2 434.496 2.168 50 0 IEAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CCN(C(=O)NC)C1 ZINC000065292089 556706828 /nfs/dbraw/zinc/70/68/28/556706828.db2.gz ZXHOPVBZZFOIEJ-SFHVURJKSA-N 1 2 448.511 2.206 50 0 IEAALO COc1ccccc1/C=C/C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccc2nonc2c1 ZINC000055575252 556742576 /nfs/dbraw/zinc/74/25/76/556742576.db2.gz BFRHHUXHPRIZMM-XYASWCNUSA-N 1 2 449.511 2.094 50 0 IEAALO COc1ccccc1/C=C/C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)Cc1ccc2nonc2c1 ZINC000055575252 556742580 /nfs/dbraw/zinc/74/25/80/556742580.db2.gz BFRHHUXHPRIZMM-XYASWCNUSA-N 1 2 449.511 2.094 50 0 IEAALO NC(=O)Cn1c(C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2ccccc2c1=O ZINC000058160482 556764500 /nfs/dbraw/zinc/76/45/00/556764500.db2.gz OSZMFXGTKQQLPN-LJQANCHMSA-N 1 2 434.496 2.380 50 0 IEAALO NC(=O)Cn1c(C[N@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nc2ccccc2c1=O ZINC000058160482 556764502 /nfs/dbraw/zinc/76/45/02/556764502.db2.gz 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Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996817 556839138 /nfs/dbraw/zinc/83/91/38/556839138.db2.gz UULJKMQATCZXIZ-UHFFFAOYSA-N 1 2 448.520 2.131 50 0 IEAALO CN(Cc1[nH]nc2c1CCCCC2)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1cccc(F)c1 ZINC000067834292 556846936 /nfs/dbraw/zinc/84/69/36/556846936.db2.gz AQSXXUYZZOYBFJ-NRFANRHFSA-N 1 2 427.524 2.167 50 0 IEAALO CN(Cc1[nH]nc2c1CCCCC2)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1cccc(F)c1 ZINC000067834292 556846938 /nfs/dbraw/zinc/84/69/38/556846938.db2.gz AQSXXUYZZOYBFJ-NRFANRHFSA-N 1 2 427.524 2.167 50 0 IEAALO O=c1ccc2cc(S(=O)(=O)N(CCC[NH+]3CCOCC3)Cc3ccco3)ccc2[nH]1 ZINC000033077169 556854356 /nfs/dbraw/zinc/85/43/56/556854356.db2.gz APAFTEBUVMDABJ-UHFFFAOYSA-N 1 2 431.514 2.034 50 0 IEAALO C[C@@]1(C(=O)NC2CCCC2)Cn2c3ccccc3nc2C(=O)N1CCC[NH+]1CCOCC1 ZINC000033249227 556888699 /nfs/dbraw/zinc/88/86/99/556888699.db2.gz HVELPMJLTURDEA-DEOSSOPVSA-N 1 2 439.560 2.032 50 0 IEAALO COc1ccc(N2C[C@@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 ZINC000019928775 556946531 /nfs/dbraw/zinc/94/65/31/556946531.db2.gz VSUAXJQRJKSTJA-SFHVURJKSA-N 1 2 437.496 2.121 50 0 IEAALO Cc1cccc(C[N@H+]2CCN(Cc3ccc(Sc4nncn4C)o3)C[C@@H]2CCO)n1 ZINC000020201379 556997545 /nfs/dbraw/zinc/99/75/45/556997545.db2.gz CXZJOFPUSPRWSZ-SFHVURJKSA-N 1 2 428.562 2.332 50 0 IEAALO Cc1cccc(C[N@@H+]2CCN(Cc3ccc(Sc4nncn4C)o3)C[C@@H]2CCO)n1 ZINC000020201379 556997549 /nfs/dbraw/zinc/99/75/49/556997549.db2.gz CXZJOFPUSPRWSZ-SFHVURJKSA-N 1 2 428.562 2.332 50 0 IEAALO c1nc2c3c4c(c(N5CCOCC5)nc3sc2c(NCC[NH+]2CCOCC2)n1)CCC4 ZINC000020390750 557012745 /nfs/dbraw/zinc/01/27/45/557012745.db2.gz VOTMZYIMJUXJCN-UHFFFAOYSA-N 1 2 440.573 2.309 50 0 IEAALO COc1ccc(F)cc1C[NH+]1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1 ZINC000022919423 557046242 /nfs/dbraw/zinc/04/62/42/557046242.db2.gz ZLBZDWQCKXIERS-UHFFFAOYSA-N 1 2 440.519 2.483 50 0 IEAALO O=C(NCc1cn2cc(Cl)ccc2[nH+]1)C1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000023188804 557046645 /nfs/dbraw/zinc/04/66/45/557046645.db2.gz APSXQJSEZJQXOT-UHFFFAOYSA-N 1 2 433.921 2.100 50 0 IEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1 ZINC000023240920 557076685 /nfs/dbraw/zinc/07/66/85/557076685.db2.gz XNUFIDHLYLNAAN-UHFFFAOYSA-N 1 2 441.576 2.493 50 0 IEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1 ZINC000023240920 557076687 /nfs/dbraw/zinc/07/66/87/557076687.db2.gz XNUFIDHLYLNAAN-UHFFFAOYSA-N 1 2 441.576 2.493 50 0 IEAALO O=C(c1cn(C[C@@H]2COc3ccccc3O2)nn1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000023339163 557085567 /nfs/dbraw/zinc/08/55/67/557085567.db2.gz ZBZGBYSNXGATFW-LJQANCHMSA-N 1 2 437.475 2.215 50 0 IEAALO O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000023440763 557092418 /nfs/dbraw/zinc/09/24/18/557092418.db2.gz XXGKHLNNSHYVEP-SFHVURJKSA-N 1 2 439.487 2.294 50 0 IEAALO COc1cc(OC)cc(C(=O)NCC(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)c1 ZINC000023639819 557101928 /nfs/dbraw/zinc/10/19/28/557101928.db2.gz QNSFNOKZKQWJQS-UHFFFAOYSA-N 1 2 431.920 2.431 50 0 IEAALO C[C@@H](NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2 ZINC000023751969 557114320 /nfs/dbraw/zinc/11/43/20/557114320.db2.gz RTJONDVBYGFZLI-MRXNPFEDSA-N 1 2 425.485 2.139 50 0 IEAALO O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023800842 557116315 /nfs/dbraw/zinc/11/63/15/557116315.db2.gz RUPHCIZWTRNIFK-UHFFFAOYSA-N 1 2 440.525 2.111 50 0 IEAALO CCCn1c2ccccc2n(CC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1=O ZINC000024137528 557138273 /nfs/dbraw/zinc/13/82/73/557138273.db2.gz ZRXOVGRUQHQJGD-UHFFFAOYSA-N 1 2 434.540 2.492 50 0 IEAALO O=C(NCCCn1cc[nH+]c1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 ZINC000024613312 557155705 /nfs/dbraw/zinc/15/57/05/557155705.db2.gz QVJDZMPPCZCUQZ-UHFFFAOYSA-N 1 2 442.944 2.424 50 0 IEAALO Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000024841300 557173269 /nfs/dbraw/zinc/17/32/69/557173269.db2.gz IVOHFRKNSMSZSH-UHFFFAOYSA-N 1 2 443.569 2.198 50 0 IEAALO C[C@@]1(CSc2ccccc2C(=O)N2CC[NH+](Cc3ccsc3)CC2)NC(=O)NC1=O ZINC000025050261 557191351 /nfs/dbraw/zinc/19/13/51/557191351.db2.gz IIGLPTAKPWXVOR-NRFANRHFSA-N 1 2 444.582 2.396 50 0 IEAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)c1ccccc1S(=O)(=O)N1CCOCC1 ZINC000025181525 557199080 /nfs/dbraw/zinc/19/90/80/557199080.db2.gz QJTSQRPWNGOBEX-UHFFFAOYSA-N 1 2 426.498 2.205 50 0 IEAALO Cc1cccc(-n2ncc3c2nc2n(c3=O)[C@@H](CC(=O)NCCCn3cc[nH+]c3)CS2)c1 ZINC000011613374 557209263 /nfs/dbraw/zinc/20/92/63/557209263.db2.gz SXRAATAODAEKDX-KRWDZBQOSA-N 1 2 449.540 2.331 50 0 IEAALO COc1ccccc1N1C[C@@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1=O ZINC000026538789 557244166 /nfs/dbraw/zinc/24/41/66/557244166.db2.gz VETVNOBRCHUTMG-SFHVURJKSA-N 1 2 437.496 2.121 50 0 IEAALO CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(Br)o1)C(=O)NCC[NH+]1CCOCC1 ZINC000032925713 557318157 /nfs/dbraw/zinc/31/81/57/557318157.db2.gz MWSDDIOKJFYMEE-FQUZHUSPSA-N 1 2 442.354 2.035 50 0 IEAALO CN(C)c1ccc(-c2noc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)n2)cc1 ZINC000033129071 557324954 /nfs/dbraw/zinc/32/49/54/557324954.db2.gz XQZKVYQWSDWVKU-UHFFFAOYSA-N 1 2 438.507 2.494 50 0 IEAALO C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCN(c2ccc3ccccc3n2)CC1 ZINC000072308517 557328530 /nfs/dbraw/zinc/32/85/30/557328530.db2.gz AXSYRFNOBIPROF-INIZCTEOSA-N 1 2 439.541 2.031 50 0 IEAALO O=C(COc1ccccc1)N1CCc2[nH+]c(N3CCOCC3)nc(N3CCCCC3)c2C1 ZINC000096280967 557450999 /nfs/dbraw/zinc/45/09/99/557450999.db2.gz ZBZAWHUHKYGNJL-UHFFFAOYSA-N 1 2 437.544 2.267 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3ccccc3OCC)C2C(=O)OC)C1 ZINC000106615848 557530779 /nfs/dbraw/zinc/53/07/79/557530779.db2.gz KUPKEJMAXAJKGG-QRWLVFNGSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3ccccc3OCC)C2C(=O)OC)C1 ZINC000106615848 557530783 /nfs/dbraw/zinc/53/07/83/557530783.db2.gz KUPKEJMAXAJKGG-QRWLVFNGSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3ccccc3OCC)NC(=O)N2)C1 ZINC000106615848 557530785 /nfs/dbraw/zinc/53/07/85/557530785.db2.gz KUPKEJMAXAJKGG-QRWLVFNGSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3ccccc3OCC)NC(=O)N2)C1 ZINC000106615848 557530789 /nfs/dbraw/zinc/53/07/89/557530789.db2.gz KUPKEJMAXAJKGG-QRWLVFNGSA-N 1 2 445.516 2.141 50 0 IEAALO C[C@H]1CCCN(C(=O)C(=O)N2CC[NH+](CCCc3nc(-c4cccs4)no3)CC2)C1 ZINC000225392364 557718071 /nfs/dbraw/zinc/71/80/71/557718071.db2.gz OTTABCPRBYXCTL-INIZCTEOSA-N 1 2 431.562 2.133 50 0 IEAALO CC[C@@H](O)C[NH+]1CCN(S(=O)(=O)c2cccc3cncc(Br)c32)CC1 ZINC000225393440 557718158 /nfs/dbraw/zinc/71/81/58/557718158.db2.gz SVPARZJSNGDCRX-CQSZACIVSA-N 1 2 428.352 2.075 50 0 IEAALO Cn1cc(C(=O)NCC2CC[NH+](Cc3nc4ccccn4c3Br)CC2)cn1 ZINC000225420454 557721235 /nfs/dbraw/zinc/72/12/35/557721235.db2.gz CSEGVLXQOALWAL-UHFFFAOYSA-N 1 2 431.338 2.472 50 0 IEAALO Cn1c2nnc(C[N@H+](C)[C@H](CNC(=O)OC(C)(C)C)C3CC3)n2c2ccsc2c1=O ZINC000241465954 557846686 /nfs/dbraw/zinc/84/66/86/557846686.db2.gz NTIFWJLWIOCZNU-CQSZACIVSA-N 1 2 432.550 2.378 50 0 IEAALO Cn1c2nnc(C[N@@H+](C)[C@H](CNC(=O)OC(C)(C)C)C3CC3)n2c2ccsc2c1=O ZINC000241465954 557846688 /nfs/dbraw/zinc/84/66/88/557846688.db2.gz NTIFWJLWIOCZNU-CQSZACIVSA-N 1 2 432.550 2.378 50 0 IEAALO O=C(Cn1ncc2c1c1ccccc1oc2=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000058042642 563143279 /nfs/dbraw/zinc/14/32/79/563143279.db2.gz YWISUPNJYDTXBU-UHFFFAOYSA-N 1 2 449.486 2.220 50 0 aggregator IEAALO COc1cc(C[N@H+](C)CC(=O)Nc2cccc(S(N)(=O)=O)c2)ccc1OC(F)F ZINC000015351735 568759071 /nfs/dbraw/zinc/75/90/71/568759071.db2.gz RVIZZMFTGKQVGP-UHFFFAOYSA-N 1 2 429.445 2.015 50 0 IEAALO COc1cc(C[N@@H+](C)CC(=O)Nc2cccc(S(N)(=O)=O)c2)ccc1OC(F)F ZINC000015351735 568759073 /nfs/dbraw/zinc/75/90/73/568759073.db2.gz RVIZZMFTGKQVGP-UHFFFAOYSA-N 1 2 429.445 2.015 50 0 IEAALO CC1(C)CS(=O)(=O)N(c2cccc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2)C1=O ZINC000015858604 568846756 /nfs/dbraw/zinc/84/67/56/568846756.db2.gz QUBWDJRNAODZEV-UHFFFAOYSA-N 1 2 441.553 2.347 50 0 IEAALO COC(=O)c1cn(-c2cccc(C3N4CC5(C)C[NH+]3CC(C)(C4)C5)c2)cc2c(=O)[nH]nc1-2 ZINC000253414641 568903373 /nfs/dbraw/zinc/90/33/73/568903373.db2.gz YBGYLXXHCMTQFP-UHFFFAOYSA-N 1 2 433.512 2.498 50 0 IEAALO CC(C)(C)OC(=O)NCC1(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCOCC2)CCOCC1 ZINC000390832800 568909449 /nfs/dbraw/zinc/90/94/49/568909449.db2.gz ZTFYKLNPSCOPTL-FQEVSTJZSA-N 1 2 447.576 2.498 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245327784 568915084 /nfs/dbraw/zinc/91/50/84/568915084.db2.gz RCOXOIANDIFCLC-MUGJNUQGSA-N 1 2 436.439 2.447 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245327784 568915085 /nfs/dbraw/zinc/91/50/85/568915085.db2.gz RCOXOIANDIFCLC-MUGJNUQGSA-N 1 2 436.439 2.447 50 0 IEAALO Cc1ccccc1-c1cc2n(n1)CCC(=O)N2CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000064817734 568964859 /nfs/dbraw/zinc/96/48/59/568964859.db2.gz HOYXBLXNYLAFJL-UHFFFAOYSA-N 1 2 430.512 2.339 50 0 IEAALO O=C(COCc1ccccc1)N1CC[NH+]([C@@H](C(=O)NC[C@H]2CCCO2)C2CCCC2)CC1 ZINC000036253855 568984496 /nfs/dbraw/zinc/98/44/96/568984496.db2.gz XEOFLYYQWGAHHI-ISKFKSNPSA-N 1 2 443.588 2.201 50 0 IEAALO O=C(COCc1ccccc1)N1CC[NH+]([C@H](C(=O)NC[C@H]2CCCO2)C2CCCC2)CC1 ZINC000036253852 568984558 /nfs/dbraw/zinc/98/45/58/568984558.db2.gz XEOFLYYQWGAHHI-VWNXMTODSA-N 1 2 443.588 2.201 50 0 IEAALO COCCN(C[C@H]1C[N@H+](C[C@@H](O)COc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678927 568990342 /nfs/dbraw/zinc/99/03/42/568990342.db2.gz YCMODWXWNMDIFS-FYYLOGMGSA-N 1 2 446.519 2.055 50 0 IEAALO COCCN(C[C@H]1C[N@@H+](C[C@@H](O)COc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678927 568990346 /nfs/dbraw/zinc/99/03/46/568990346.db2.gz YCMODWXWNMDIFS-FYYLOGMGSA-N 1 2 446.519 2.055 50 0 IEAALO CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)C1 ZINC000065236958 569119531 /nfs/dbraw/zinc/11/95/31/569119531.db2.gz JXGZGFGJBYPZHM-IBGZPJMESA-N 1 2 429.565 2.485 50 0 IEAALO CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)C1 ZINC000065236958 569119532 /nfs/dbraw/zinc/11/95/32/569119532.db2.gz JXGZGFGJBYPZHM-IBGZPJMESA-N 1 2 429.565 2.485 50 0 IEAALO COc1ccc(NC(=O)c2cn(-c3cc(N4CCSCC4)[nH+]cn3)cn2)c(OC)c1 ZINC000065239979 569120791 /nfs/dbraw/zinc/12/07/91/569120791.db2.gz FUZDDLUGDYLYBQ-UHFFFAOYSA-N 1 2 426.502 2.485 50 0 IEAALO O=C(C[N@@H+]1CCC[C@@H]1Cn1cnc2ccccc21)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000089878673 569166562 /nfs/dbraw/zinc/16/65/62/569166562.db2.gz AAQZMBVVXZQENZ-WOJBJXKFSA-N 1 2 444.601 2.459 50 0 IEAALO O=C(C[N@H+]1CCC[C@@H]1Cn1cnc2ccccc21)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000089878673 569166563 /nfs/dbraw/zinc/16/65/63/569166563.db2.gz AAQZMBVVXZQENZ-WOJBJXKFSA-N 1 2 444.601 2.459 50 0 IEAALO CCOc1ccccc1-n1c(=O)[nH]c(=O)c([C@@H]2[NH2+]CCc3c4cc(OC)ccc4[nH]c32)c1O ZINC000017015197 569170888 /nfs/dbraw/zinc/17/08/88/569170888.db2.gz VECJQAXMDOPELG-NRFANRHFSA-N 1 2 448.479 2.355 50 0 biogenic IEAALO COc1cccc(S(=O)(=O)N2CCC[N@@H+]([C@H]3CCN(Cc4ccccc4)C3=O)CC2)c1 ZINC000252585454 569191213 /nfs/dbraw/zinc/19/12/13/569191213.db2.gz IQNLTMMZIUEWQB-QFIPXVFZSA-N 1 2 443.569 2.193 50 0 IEAALO COc1cccc(S(=O)(=O)N2CCC[N@H+]([C@H]3CCN(Cc4ccccc4)C3=O)CC2)c1 ZINC000252585454 569191214 /nfs/dbraw/zinc/19/12/14/569191214.db2.gz IQNLTMMZIUEWQB-QFIPXVFZSA-N 1 2 443.569 2.193 50 0 IEAALO O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000253402198 569264933 /nfs/dbraw/zinc/26/49/33/569264933.db2.gz GDIUWJFHSLFQCE-IBGZPJMESA-N 1 2 426.904 2.125 50 0 biogenic IEAALO S=C(NCC[NH+]1CCN(C(=S)NCc2ccccc2)CC1)NCc1ccccc1 ZINC000055155481 569293580 /nfs/dbraw/zinc/29/35/80/569293580.db2.gz QRUAEGIKYXXGJW-UHFFFAOYSA-N 1 2 427.643 2.343 50 0 IEAALO CCOC(=O)C1=C(C[N@H+](CC)Cc2cnn(C)c2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000078729359 569318718 /nfs/dbraw/zinc/31/87/18/569318718.db2.gz NXVABTJGSLUSRZ-HXUWFJFHSA-N 1 2 427.505 2.122 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+](CC)Cc2cnn(C)c2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000078729359 569318719 /nfs/dbraw/zinc/31/87/19/569318719.db2.gz NXVABTJGSLUSRZ-HXUWFJFHSA-N 1 2 427.505 2.122 50 0 IEAALO CCOC(=O)C1C(C[N@H+](CC)Cc2cnn(C)c2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000078729359 569318720 /nfs/dbraw/zinc/31/87/20/569318720.db2.gz NXVABTJGSLUSRZ-HXUWFJFHSA-N 1 2 427.505 2.122 50 0 IEAALO CCOC(=O)C1C(C[N@@H+](CC)Cc2cnn(C)c2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000078729359 569318721 /nfs/dbraw/zinc/31/87/21/569318721.db2.gz NXVABTJGSLUSRZ-HXUWFJFHSA-N 1 2 427.505 2.122 50 0 IEAALO CCC[C@@H]1CN(CC(=O)NC(C2CC2)C2CC2)CC[N@@H+]1CC(=O)NC(C1CC1)C1CC1 ZINC000079058977 569323762 /nfs/dbraw/zinc/32/37/62/569323762.db2.gz CKZFEVZJEAEVAS-OAQYLSRUSA-N 1 2 430.637 2.382 50 0 IEAALO CCC[C@@H]1CN(CC(=O)NC(C2CC2)C2CC2)CC[N@H+]1CC(=O)NC(C1CC1)C1CC1 ZINC000079058977 569323763 /nfs/dbraw/zinc/32/37/63/569323763.db2.gz CKZFEVZJEAEVAS-OAQYLSRUSA-N 1 2 430.637 2.382 50 0 IEAALO C[N@@H+]1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000079074217 569324697 /nfs/dbraw/zinc/32/46/97/569324697.db2.gz OMMWXTGNNMPMSE-OALUTQOASA-N 1 2 446.548 2.085 50 0 IEAALO C[N@H+]1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000079074217 569324698 /nfs/dbraw/zinc/32/46/98/569324698.db2.gz OMMWXTGNNMPMSE-OALUTQOASA-N 1 2 446.548 2.085 50 0 IEAALO Cc1ccccc1Oc1ccc(S(=O)(=O)N2CC([NH+]3CCC(C(N)=O)CC3)C2)cc1 ZINC000390825857 569353748 /nfs/dbraw/zinc/35/37/48/569353748.db2.gz JDVMQONSVLBVJN-UHFFFAOYSA-N 1 2 429.542 2.358 50 0 IEAALO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCC[NH+]1CCOCC1 ZINC000020417017 569364675 /nfs/dbraw/zinc/36/46/75/569364675.db2.gz MTOVPRAECVHVBQ-UHFFFAOYSA-N 1 2 437.544 2.033 50 0 IEAALO Cc1ccc(C2=NC3(CC[NH+](CC(=O)NCc4ccc5c(c4)OCO5)CC3)NC2=O)cc1C ZINC000021089549 569376071 /nfs/dbraw/zinc/37/60/71/569376071.db2.gz OMCOHRWKDZSGKN-UHFFFAOYSA-N 1 2 448.523 2.060 50 0 biogenic IEAALO COc1ccccc1C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000055408401 569404733 /nfs/dbraw/zinc/40/47/33/569404733.db2.gz VGTUZIOUWUVKDB-WMZOPIPTSA-N 1 2 429.947 2.078 50 0 IEAALO CC(C)Cn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952482 569428468 /nfs/dbraw/zinc/42/84/68/569428468.db2.gz KDBBAUNCXJDBCR-UHFFFAOYSA-N 1 2 448.930 2.194 50 0 IEAALO CC(=O)Nc1ccc(S(=O)(=O)NCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000056997620 569428880 /nfs/dbraw/zinc/42/88/80/569428880.db2.gz CVNDRBCGLDMAGI-UHFFFAOYSA-N 1 2 436.965 2.399 50 0 IEAALO NC(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc4cccnc43)CC2)cc1 ZINC000058167286 569449409 /nfs/dbraw/zinc/44/94/09/569449409.db2.gz UUHYNTGIJLRVRC-UHFFFAOYSA-N 1 2 425.514 2.232 50 0 IEAALO CC[N@@H+](CC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C)C[C@H]1COc2ccccc2O1 ZINC000031174011 569454316 /nfs/dbraw/zinc/45/43/16/569454316.db2.gz PUQTXPVZLPUXGV-INIZCTEOSA-N 1 2 433.530 2.051 50 0 IEAALO CC[N@H+](CC(=O)Nc1cc(S(N)(=O)=O)cc(C)c1C)C[C@H]1COc2ccccc2O1 ZINC000031174011 569454317 /nfs/dbraw/zinc/45/43/17/569454317.db2.gz PUQTXPVZLPUXGV-INIZCTEOSA-N 1 2 433.530 2.051 50 0 IEAALO CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000031327059 569455937 /nfs/dbraw/zinc/45/59/37/569455937.db2.gz WAETWFJJAYVLET-IBGZPJMESA-N 1 2 432.471 2.267 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000067287098 569467146 /nfs/dbraw/zinc/46/71/46/569467146.db2.gz ZUAYBTHDGJZBRL-HXUWFJFHSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3cccc(OC)c3)C2C(=O)OCC)CC1 ZINC000067287098 569467147 /nfs/dbraw/zinc/46/71/47/569467147.db2.gz ZUAYBTHDGJZBRL-HXUWFJFHSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067286801 569467176 /nfs/dbraw/zinc/46/71/76/569467176.db2.gz DQGCBUFIUZPLJI-HXUWFJFHSA-N 1 2 445.516 2.095 50 0 IEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccccc1OCC ZINC000067286801 569467177 /nfs/dbraw/zinc/46/71/77/569467177.db2.gz DQGCBUFIUZPLJI-HXUWFJFHSA-N 1 2 445.516 2.095 50 0 IEAALO COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CC[NH+](C(C)C)CC2)nc1N ZINC000067336254 569468860 /nfs/dbraw/zinc/46/88/60/569468860.db2.gz KUIMNDWJZDXOCY-UHFFFAOYSA-N 1 2 425.942 2.084 50 0 IEAALO CCC[NH+]1CCN(c2ncc(S(=O)(=O)c3cc(Cl)ccc3OC)c(N)n2)CC1 ZINC000067336251 569468914 /nfs/dbraw/zinc/46/89/14/569468914.db2.gz QWEGTUQSMGMSLA-UHFFFAOYSA-N 1 2 425.942 2.086 50 0 IEAALO CC1=[NH+]N(Cc2ccc(Br)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C ZINC000008706198 569470456 /nfs/dbraw/zinc/47/04/56/569470456.db2.gz BPDPUHXTFSUVJR-NSHDSACASA-N 1 2 431.294 2.153 50 0 IEAALO CS(=O)(=O)NC[C@@H]1CCCC[N@@H+]1CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000040072432 569485932 /nfs/dbraw/zinc/48/59/32/569485932.db2.gz WGSSOLHVUMHORA-PXNSSMCTSA-N 1 2 439.578 2.497 50 0 IEAALO CS(=O)(=O)NC[C@@H]1CCCC[N@H+]1CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000040072432 569485933 /nfs/dbraw/zinc/48/59/33/569485933.db2.gz WGSSOLHVUMHORA-PXNSSMCTSA-N 1 2 439.578 2.497 50 0 IEAALO COc1ccc([C@@H](CNC(=O)c2ccnc(-n3cc[nH+]c3)c2)N2CCOCC2)cc1OC ZINC000040153059 569493565 /nfs/dbraw/zinc/49/35/65/569493565.db2.gz BJRGUKZXHWKWKG-LJQANCHMSA-N 1 2 437.500 2.088 50 0 IEAALO CCOc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000040161505 569495190 /nfs/dbraw/zinc/49/51/90/569495190.db2.gz YHOOUZKQYRKDCH-UHFFFAOYSA-N 1 2 448.541 2.242 50 0 IEAALO O=C1CCC(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2ccco2)[NH+]2CCSCC2)cc1 ZINC000245053525 569497115 /nfs/dbraw/zinc/49/71/15/569497115.db2.gz OYFQORLFHNPEEI-KRWDZBQOSA-N 1 2 449.554 2.001 50 0 IEAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+]1CCC[C@@H]1c1ccc3c(c1)OCCO3)C2=O ZINC000009058130 569499198 /nfs/dbraw/zinc/49/91/98/569499198.db2.gz XCYJUEWBMQWNSB-FXVOITISSA-N 1 2 442.516 2.127 50 0 IEAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+]1CCC[C@@H]1c1ccc3c(c1)OCCO3)C2=O ZINC000009058130 569499199 /nfs/dbraw/zinc/49/91/99/569499199.db2.gz XCYJUEWBMQWNSB-FXVOITISSA-N 1 2 442.516 2.127 50 0 IEAALO COc1ccc(NC(=O)C[NH+]2CCC(C(=O)Nc3ccc(C(N)=O)cc3)CC2)c(OC)c1 ZINC000009071265 569500114 /nfs/dbraw/zinc/50/01/14/569500114.db2.gz ZZDUMWIUISBFJX-UHFFFAOYSA-N 1 2 440.500 2.092 50 0 IEAALO CN1OC[C@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1cc(F)ccc1F ZINC000245327948 569503813 /nfs/dbraw/zinc/50/38/13/569503813.db2.gz MALZVKWRVCEJGF-LEWJYISDSA-N 1 2 437.512 2.399 50 0 IEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009200677 569511137 /nfs/dbraw/zinc/51/11/37/569511137.db2.gz UCYZXJYYFPSXMU-IBGZPJMESA-N 1 2 437.525 2.074 50 0 IEAALO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21c2cc(Br)ccc2NC1=O ZINC000009348201 569524482 /nfs/dbraw/zinc/52/44/82/569524482.db2.gz KLXSEWYZOJWNMM-DUBGADTFSA-N 1 2 432.318 2.474 50 0 IEAALO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@]21c2cc(Br)ccc2NC1=O ZINC000009348201 569524483 /nfs/dbraw/zinc/52/44/83/569524483.db2.gz KLXSEWYZOJWNMM-DUBGADTFSA-N 1 2 432.318 2.474 50 0 IEAALO COc1cc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2cccc(C)c2)C(=O)N3)cc(OC)c1 ZINC000009526919 569544545 /nfs/dbraw/zinc/54/45/45/569544545.db2.gz UTWOUYDOPNUYSA-UHFFFAOYSA-N 1 2 436.512 2.362 50 0 biogenic IEAALO CCOC(=O)c1csc(NC(=O)C2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)n1 ZINC000070638015 569548943 /nfs/dbraw/zinc/54/89/43/569548943.db2.gz FLLFLCCLIFVRMP-UHFFFAOYSA-N 1 2 427.490 2.151 50 0 IEAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010233633 569579607 /nfs/dbraw/zinc/57/96/07/569579607.db2.gz SGRVGJPMGCGFMP-UHFFFAOYSA-N 1 2 431.500 2.101 50 0 IEAALO CNC(=O)c1cccc(-c2noc(C3C[NH+](CC(=O)N4CCCc5ccccc54)C3)n2)c1 ZINC000077099589 569585232 /nfs/dbraw/zinc/58/52/32/569585232.db2.gz NUXBFSCZUNTBBJ-UHFFFAOYSA-N 1 2 431.496 2.475 50 0 IEAALO O=S(=O)(c1ccc(F)cc1)N1CCN(c2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000001372350 132244168 /nfs/dbraw/zinc/24/41/68/132244168.db2.gz NLSXSKSGWRHPLQ-UHFFFAOYSA-N 1 2 438.488 2.466 50 0 IEAALO O=S(=O)(c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc1)N1CCCCC1 ZINC000009711818 132326955 /nfs/dbraw/zinc/32/69/55/132326955.db2.gz WLKNMBGDDPSSOX-UHFFFAOYSA-N 1 2 444.557 2.307 50 0 IEAALO C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCN(c3cccc[nH+]3)CC2)C1=O ZINC000009739768 132328106 /nfs/dbraw/zinc/32/81/06/132328106.db2.gz GIAJGMSHBCBPTG-VWLOTQADSA-N 1 2 443.507 2.351 50 0 IEAALO O=C(C[NH+]1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc32)CC1)N1CCOCC1 ZINC000013112680 132344830 /nfs/dbraw/zinc/34/48/30/132344830.db2.gz JJWMXOILWIZUAB-UHFFFAOYSA-N 1 2 441.532 2.478 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)c1 ZINC000013138312 132345796 /nfs/dbraw/zinc/34/57/96/132345796.db2.gz CQUPEZGTSUUOEG-UHFFFAOYSA-N 1 2 446.573 2.206 50 0 IEAALO CC(=O)N1C[C@H](C)Oc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000020923020 519636010 /nfs/dbraw/zinc/63/60/10/519636010.db2.gz AQUOQPIQBYESIM-KRWDZBQOSA-N 1 2 429.542 2.327 50 0 IEAALO CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000020997000 519798148 /nfs/dbraw/zinc/79/81/48/519798148.db2.gz RNGAFKPOADIADA-OXJNMPFZSA-N 1 2 433.503 2.464 50 0 IEAALO CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000020997000 519798149 /nfs/dbraw/zinc/79/81/49/519798149.db2.gz RNGAFKPOADIADA-OXJNMPFZSA-N 1 2 433.503 2.464 50 0 IEAALO CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000020996998 519819592 /nfs/dbraw/zinc/81/95/92/519819592.db2.gz RNGAFKPOADIADA-UZLBHIALSA-N 1 2 433.503 2.464 50 0 IEAALO CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000020996998 519819593 /nfs/dbraw/zinc/81/95/93/519819593.db2.gz RNGAFKPOADIADA-UZLBHIALSA-N 1 2 433.503 2.464 50 0 IEAALO CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CC[NH+](C)CC3)c(=O)c2cc1OCC ZINC000020644665 520787089 /nfs/dbraw/zinc/78/70/89/520787089.db2.gz JLEBTLFHGYVHJO-UHFFFAOYSA-N 1 2 434.562 2.411 50 0 IEAALO CCOc1ccccc1NC(=S)N(CC[NH+]1CCOCC1)C1CCN(C(C)=O)CC1 ZINC000020730311 521552610 /nfs/dbraw/zinc/55/26/10/521552610.db2.gz YTVIKVDTMSORQG-UHFFFAOYSA-N 1 2 434.606 2.427 50 0 IEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(-c4nnco4)cc1)[N@H+](C)CC3)OCO2 ZINC000035178571 521889640 /nfs/dbraw/zinc/88/96/40/521889640.db2.gz HKUDYRAROQQEBN-KRWDZBQOSA-N 1 2 433.428 2.027 50 0 biogenic IEAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(-c4nnco4)cc1)[N@@H+](C)CC3)OCO2 ZINC000035178571 521889649 /nfs/dbraw/zinc/88/96/49/521889649.db2.gz HKUDYRAROQQEBN-KRWDZBQOSA-N 1 2 433.428 2.027 50 0 biogenic IEAALO COc1cc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2ccccc2)cc(OC)c1 ZINC000012707399 522386540 /nfs/dbraw/zinc/38/65/40/522386540.db2.gz JYFYFTZZCUOEFE-QFIPXVFZSA-N 1 2 425.529 2.095 50 0 IEAALO COc1cc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)CCc2ccccc2)cc(OC)c1 ZINC000012707399 522386550 /nfs/dbraw/zinc/38/65/50/522386550.db2.gz JYFYFTZZCUOEFE-QFIPXVFZSA-N 1 2 425.529 2.095 50 0 IEAALO CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000022787289 523277590 /nfs/dbraw/zinc/27/75/90/523277590.db2.gz YIGVGYZSBVCLBW-UHFFFAOYSA-N 1 2 437.540 2.169 50 0 IEAALO CN(Cc1ccc2c(c1)OCCO2)C(=O)C[NH+]1CCN(Cc2ccc3c(c2)CCO3)CC1 ZINC000022787289 523277599 /nfs/dbraw/zinc/27/75/99/523277599.db2.gz YIGVGYZSBVCLBW-UHFFFAOYSA-N 1 2 437.540 2.169 50 0 IEAALO CN(Cc1cscn1)Cc1cccc(OCC[NH+]2CCN(C(=O)[C@H]3CCCO3)CC2)c1 ZINC000014990274 523540845 /nfs/dbraw/zinc/54/08/45/523540845.db2.gz VJNVQXWVOABUEE-JOCHJYFZSA-N 1 2 444.601 2.477 50 0 IEAALO CCc1ccc(-c2nc(C[S@](=O)CC(=O)NCCC[NH+]3CCOCC3)c(C)o2)cc1 ZINC000020734242 523860905 /nfs/dbraw/zinc/86/09/05/523860905.db2.gz OBTKOYWKFGPYJG-SSEXGKCCSA-N 1 2 433.574 2.300 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCc3noc(-c4ccsc4)n3)nc2)CC1 ZINC000022894197 523917074 /nfs/dbraw/zinc/91/70/74/523917074.db2.gz CVXFLBOGUPQYJG-UHFFFAOYSA-N 1 2 437.572 2.422 50 0 IEAALO C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847768 524263518 /nfs/dbraw/zinc/26/35/18/524263518.db2.gz YEHZPPZGBFQESM-INIZCTEOSA-N 1 2 425.485 2.331 50 0 IEAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 ZINC000012744166 524461774 /nfs/dbraw/zinc/46/17/74/524461774.db2.gz FRMAEDXDYHTPNC-FQEVSTJZSA-N 1 2 433.512 2.394 50 0 IEAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 ZINC000012744166 524461783 /nfs/dbraw/zinc/46/17/83/524461783.db2.gz FRMAEDXDYHTPNC-FQEVSTJZSA-N 1 2 433.512 2.394 50 0 IEAALO Cc1cccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)c1 ZINC000033115505 524806010 /nfs/dbraw/zinc/80/60/10/524806010.db2.gz NDQYJWRKBMXHGW-UHFFFAOYSA-N 1 2 443.569 2.276 50 0 IEAALO COc1ccc(OC)c(NC(=S)NN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000036006960 524868650 /nfs/dbraw/zinc/86/86/50/524868650.db2.gz HXBOPUOFANYZHR-UHFFFAOYSA-N 1 2 430.530 2.452 50 0 IEAALO Cc1ccc(N2C[C@H](NC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 ZINC000022664434 524986282 /nfs/dbraw/zinc/98/62/82/524986282.db2.gz XVMPEUNMIWOKOY-LJQANCHMSA-N 1 2 436.512 2.356 50 0 IEAALO C[C@]1(C2CCN(C(=O)C=Cc3c[nH]c[nH+]3)CC2)NC(=O)N(C2Cc3ccccc3C2)C1=O ZINC000012167775 525239590 /nfs/dbraw/zinc/23/95/90/525239590.db2.gz NXBZLLJTGXSHJI-DGQXCUQSSA-N 1 2 433.512 2.139 50 0 IEAALO Cc1c[nH]c(CNC(=O)c2ccc(OC3CCN(S(C)(=O)=O)CC3)c(Cl)c2)[nH+]1 ZINC000012434126 526000830 /nfs/dbraw/zinc/00/08/30/526000830.db2.gz YIOMZYYBYSJIOU-UHFFFAOYSA-N 1 2 426.926 2.104 50 0 IEAALO Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC[NH+]4CCOCC4)c12)OC(C)(C)CC3 ZINC000020757560 526146723 /nfs/dbraw/zinc/14/67/23/526146723.db2.gz BLXRQVPVEUDSJI-UHFFFAOYSA-N 1 2 430.501 2.032 50 0 biogenic IEAALO CSc1ccccc1C(=O)NCCS(=O)(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000012422817 526151296 /nfs/dbraw/zinc/15/12/96/526151296.db2.gz NXVVLIDBTIJZDP-UHFFFAOYSA-N 1 2 433.599 2.286 50 0 IEAALO CSc1ccccc1C(=O)NCCS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1 ZINC000012422835 526151555 /nfs/dbraw/zinc/15/15/55/526151555.db2.gz ADDNQEQDBBXPDK-UHFFFAOYSA-N 1 2 447.626 2.328 50 0 IEAALO COc1cccc(N2C[C@@H](C(=O)NCC3(N4CC[NH+](C)CC4)CCCCC3)CC2=O)c1 ZINC000020676900 526161556 /nfs/dbraw/zinc/16/15/56/526161556.db2.gz LSPOKJHCYXAFEZ-IBGZPJMESA-N 1 2 428.577 2.115 50 0 IEAALO O=C(NCCS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1)c1cccc(Cl)c1 ZINC000012422825 526368010 /nfs/dbraw/zinc/36/80/10/526368010.db2.gz CCSXUXRWIYRLLL-UHFFFAOYSA-N 1 2 435.977 2.260 50 0 IEAALO O=C([C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCC(Cc2ccc(F)cc2)CC1 ZINC000020599142 526462736 /nfs/dbraw/zinc/46/27/36/526462736.db2.gz DRRPNUJNCWOBLY-OAQYLSRUSA-N 1 2 431.552 2.178 50 0 IEAALO O=C(C[N@@H+]1CCOc2ccccc2C1)N1CCC[C@H](CNS(=O)(=O)c2cccs2)C1 ZINC000012299138 526797489 /nfs/dbraw/zinc/79/74/89/526797489.db2.gz AGZDMUSAIIYJMK-QGZVFWFLSA-N 1 2 449.598 2.160 50 0 IEAALO O=C(C[N@H+]1CCOc2ccccc2C1)N1CCC[C@H](CNS(=O)(=O)c2cccs2)C1 ZINC000012299138 526797493 /nfs/dbraw/zinc/79/74/93/526797493.db2.gz AGZDMUSAIIYJMK-QGZVFWFLSA-N 1 2 449.598 2.160 50 0 IEAALO O=C(N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022664604 526878355 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IEAALO CCN(C(=O)[C@H](C)Sc1[nH+]cnc2c1cnn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000014240873 556401593 /nfs/dbraw/zinc/40/15/93/556401593.db2.gz JRZBBVKAURTIDX-GOEBONIOSA-N 1 2 445.570 2.332 50 0 IEAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000014248204 556407761 /nfs/dbraw/zinc/40/77/61/556407761.db2.gz JOFCSVMSGHCCKQ-KRWDZBQOSA-N 1 2 444.475 2.452 50 0 IEAALO C[N@H+](CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000014253517 556410158 /nfs/dbraw/zinc/41/01/58/556410158.db2.gz SBIWPDGBAWUHHE-UHFFFAOYSA-N 1 2 437.569 2.409 50 0 IEAALO C[N@@H+](CC(=O)N1CCN(C(=O)c2cccs2)CC1)Cc1cnn(Cc2ccccc2)c1 ZINC000014253517 556410161 /nfs/dbraw/zinc/41/01/61/556410161.db2.gz SBIWPDGBAWUHHE-UHFFFAOYSA-N 1 2 437.569 2.409 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCNC(=O)c3ccccc3OC)CC2)c1 ZINC000012971736 556418829 /nfs/dbraw/zinc/41/88/29/556418829.db2.gz AZMIPIGMVGRMST-UHFFFAOYSA-N 1 2 441.528 2.177 50 0 IEAALO CN1C(=O)[C@H]2C[N@@H+](Cc3cnn(-c4ccccc4F)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014532478 556421314 /nfs/dbraw/zinc/42/13/14/556421314.db2.gz ZQRTVDGARQMQCK-XZOQPEGZSA-N 1 2 447.514 2.108 50 0 IEAALO CN1C(=O)[C@H]2C[N@H+](Cc3cnn(-c4ccccc4F)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014532478 556421318 /nfs/dbraw/zinc/42/13/18/556421318.db2.gz ZQRTVDGARQMQCK-XZOQPEGZSA-N 1 2 447.514 2.108 50 0 IEAALO CSc1cccc(C[N@@H+]2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)c1 ZINC000014732459 556437204 /nfs/dbraw/zinc/43/72/04/556437204.db2.gz YFVUUVDGXOPEJZ-LEWJYISDSA-N 1 2 425.554 2.137 50 0 IEAALO CSc1cccc(C[N@H+]2CCN3C(=O)[C@H](COCc4ccccc4)NC(=O)[C@H]3C2)c1 ZINC000014732459 556437206 /nfs/dbraw/zinc/43/72/06/556437206.db2.gz YFVUUVDGXOPEJZ-LEWJYISDSA-N 1 2 425.554 2.137 50 0 IEAALO Cc1nn(C)cc1C[N@H+]1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccc2)C1 ZINC000014751186 556443716 /nfs/dbraw/zinc/44/37/16/556443716.db2.gz VJFKJJHEMVHOPA-HSZRJFAPSA-N 1 2 426.561 2.385 50 0 IEAALO Cc1nn(C)cc1C[N@@H+]1CC(=O)N(CC2CCOCC2)C[C@H](OCc2ccccc2)C1 ZINC000014751186 556443718 /nfs/dbraw/zinc/44/37/18/556443718.db2.gz VJFKJJHEMVHOPA-HSZRJFAPSA-N 1 2 426.561 2.385 50 0 IEAALO Cc1ccc(S(=O)(=O)NC2CC[NH+]([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)s1 ZINC000072277692 556458037 /nfs/dbraw/zinc/45/80/37/556458037.db2.gz FOHNDZOPQIRHKC-GOSISDBHSA-N 1 2 447.582 2.127 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCNC(=O)c3ccccc3C)CC2)c1 ZINC000029986065 556488238 /nfs/dbraw/zinc/48/82/38/556488238.db2.gz HHFZXVWSBASDFK-UHFFFAOYSA-N 1 2 425.529 2.477 50 0 IEAALO O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013495642 556509076 /nfs/dbraw/zinc/50/90/76/556509076.db2.gz HLSPVVLSZKIGJD-QGZVFWFLSA-N 1 2 425.460 2.252 50 0 IEAALO O=C(c1ccc(SCCN2CCOCC2)nc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000033115238 556554654 /nfs/dbraw/zinc/55/46/54/556554654.db2.gz XUEPJZRLQAMFCU-UHFFFAOYSA-N 1 2 426.586 2.464 50 0 IEAALO NS(=O)(=O)CC[NH+]1CCN(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)CC1 ZINC000072308803 556567824 /nfs/dbraw/zinc/56/78/24/556567824.db2.gz DOCCFYWJMLBLMZ-UHFFFAOYSA-N 1 2 447.992 2.144 50 0 IEAALO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21c2cc(Br)ccc2NC1=O ZINC000016022004 556575471 /nfs/dbraw/zinc/57/54/71/556575471.db2.gz BXVDQRDBKKLZOL-DICRZQGBSA-N 1 2 432.318 2.476 50 0 IEAALO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21c2cc(Br)ccc2NC1=O ZINC000016022004 556575472 /nfs/dbraw/zinc/57/54/72/556575472.db2.gz BXVDQRDBKKLZOL-DICRZQGBSA-N 1 2 432.318 2.476 50 0 IEAALO Cc1cc(N2CCN(C(=O)CCn3[nH]c(=O)c4ccccc4c3=O)CC2)nc(C(C)C)[nH+]1 ZINC000016103512 556583293 /nfs/dbraw/zinc/58/32/93/556583293.db2.gz FMHVXMZRGGIMBP-UHFFFAOYSA-N 1 2 436.516 2.063 50 0 IEAALO COCc1nnc(C(=O)Nc2cccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2)s1 ZINC000033027558 556707045 /nfs/dbraw/zinc/70/70/45/556707045.db2.gz QFTVTPCCBGIKBQ-UHFFFAOYSA-N 1 2 438.513 2.294 50 0 IEAALO CCOc1cc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccccc2)ccc1OC ZINC000055089207 556733908 /nfs/dbraw/zinc/73/39/08/556733908.db2.gz ZZKNQXWJAHZBAX-FQEVSTJZSA-N 1 2 425.529 2.443 50 0 IEAALO CCOc1cc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccccc2)ccc1OC ZINC000055089207 556733910 /nfs/dbraw/zinc/73/39/10/556733910.db2.gz ZZKNQXWJAHZBAX-FQEVSTJZSA-N 1 2 425.529 2.443 50 0 IEAALO Cc1ccc(-n2nc(C(=O)N[C@H]3CS(=O)(=O)C[C@H]3[NH+]3CCCCC3)c3c2CCC3)cc1 ZINC000060362652 556747473 /nfs/dbraw/zinc/74/74/73/556747473.db2.gz DKPYAJFGSATEMS-PZJWPPBQSA-N 1 2 442.585 2.051 50 0 IEAALO O=C(CC[C@H]1NC(=O)N(Cc2ccco2)C1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000206245009 556748998 /nfs/dbraw/zinc/74/89/98/556748998.db2.gz IZSANECBDDLVFG-FAZYEBOESA-N 1 2 436.512 2.338 50 0 IEAALO CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCn3cc[nH+]c3)CC2)cc1 ZINC000058138400 556760735 /nfs/dbraw/zinc/76/07/35/556760735.db2.gz CKSNFGACKCGENU-UHFFFAOYSA-N 1 2 433.578 2.287 50 0 IEAALO CN(CC[NH+]1CCOCC1)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000058391649 556784811 /nfs/dbraw/zinc/78/48/11/556784811.db2.gz HMTDVOQUZLPTPO-QFIPXVFZSA-N 1 2 425.529 2.315 50 0 IEAALO CN(CC[NH+]1CCOCC1)C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000058391648 556784840 /nfs/dbraw/zinc/78/48/40/556784840.db2.gz HMTDVOQUZLPTPO-JOCHJYFZSA-N 1 2 425.529 2.315 50 0 IEAALO O=C(NCCS(=O)(=O)c1ccccc1)c1ccc(S(=O)(=O)Nc2cc[nH+]cc2)cc1 ZINC000058440120 556789022 /nfs/dbraw/zinc/78/90/22/556789022.db2.gz WQEDMKNEZXFOMX-UHFFFAOYSA-N 1 2 445.522 2.086 50 0 IEAALO O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000067622861 556845045 /nfs/dbraw/zinc/84/50/45/556845045.db2.gz NXTXWAIKCXZZFD-UHFFFAOYSA-N 1 2 438.435 2.192 50 0 IEAALO Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)ncn2)c1C ZINC000072115966 556897915 /nfs/dbraw/zinc/89/79/15/556897915.db2.gz JYARIGGSSWBTNM-UHFFFAOYSA-N 1 2 434.472 2.068 50 0 IEAALO O=C([C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCC(c2nc3ccccc3o2)CC1 ZINC000019782402 556913694 /nfs/dbraw/zinc/91/36/94/556913694.db2.gz OVBAVDILWHCTHG-LJQANCHMSA-N 1 2 440.544 2.105 50 0 IEAALO CC[NH+]1CCN(C2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)CC1 ZINC000019882910 556937685 /nfs/dbraw/zinc/93/76/85/556937685.db2.gz UHICVBCWXDJXCB-UHFFFAOYSA-N 1 2 445.688 2.252 50 0 IEAALO COc1ccc(OCC(=O)N2CC[NH+](Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000019889936 556938930 /nfs/dbraw/zinc/93/89/30/556938930.db2.gz WJSXMGUFVONGQF-UHFFFAOYSA-N 1 2 430.501 2.444 50 0 IEAALO COc1cccc(N2C[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)c1 ZINC000020018243 556963381 /nfs/dbraw/zinc/96/33/81/556963381.db2.gz QNNHSZFZWKBLBB-GOSISDBHSA-N 1 2 437.496 2.121 50 0 IEAALO COc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)nc[nH+]3)CC2)cc1Cl ZINC000072437224 556972714 /nfs/dbraw/zinc/97/27/14/556972714.db2.gz ZUCMCZOYHIFZTQ-UHFFFAOYSA-N 1 2 432.912 2.329 50 0 IEAALO COc1ccc(NC(=O)N2CCN(c3cc(N4CCOCC4)[nH+]cn3)CC2)cc1Cl ZINC000072437224 556972715 /nfs/dbraw/zinc/97/27/15/556972715.db2.gz ZUCMCZOYHIFZTQ-UHFFFAOYSA-N 1 2 432.912 2.329 50 0 IEAALO Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)ncn2)c1C ZINC000072437659 556973082 /nfs/dbraw/zinc/97/30/82/556973082.db2.gz YYOKHJLPDWMLOZ-UHFFFAOYSA-N 1 2 426.546 2.407 50 0 IEAALO O=C1[C@H]([N@@H+]2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCN1CC1CC1 ZINC000097086803 556983046 /nfs/dbraw/zinc/98/30/46/556983046.db2.gz PPOKVLQOEOIZTB-QGZVFWFLSA-N 1 2 445.507 2.413 50 0 IEAALO O=C1[C@H]([N@H+]2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCN1CC1CC1 ZINC000097086803 556983049 /nfs/dbraw/zinc/98/30/49/556983049.db2.gz PPOKVLQOEOIZTB-QGZVFWFLSA-N 1 2 445.507 2.413 50 0 IEAALO CC(C)C[NH+]1CCN(S(=O)(=O)c2ccc(-c3n[nH]cc3C(=O)N3CCCCC3)o2)CC1 ZINC000097123507 556990845 /nfs/dbraw/zinc/99/08/45/556990845.db2.gz FCFFJVHJGXEOHA-UHFFFAOYSA-N 1 2 449.577 2.258 50 0 IEAALO CCOc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CC[N@H+](C)C4)cc1 ZINC000020290855 557005741 /nfs/dbraw/zinc/00/57/41/557005741.db2.gz ILEYNJOMWJCZFZ-UHFFFAOYSA-N 1 2 430.555 2.411 50 0 IEAALO CCOc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CC[N@@H+](C)C4)cc1 ZINC000020290855 557005742 /nfs/dbraw/zinc/00/57/42/557005742.db2.gz ILEYNJOMWJCZFZ-UHFFFAOYSA-N 1 2 430.555 2.411 50 0 IEAALO CC(C)c1c(C(=O)N2CC[NH+](CCO)CC2)cnn1-c1nccc(-c2ccccc2F)n1 ZINC000020389077 557012351 /nfs/dbraw/zinc/01/23/51/557012351.db2.gz YGNFSWPTTSFKQC-UHFFFAOYSA-N 1 2 438.507 2.342 50 0 IEAALO COc1ccc(C[NH+]2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)OCO4)CC2)cc1OC ZINC000022920945 557047418 /nfs/dbraw/zinc/04/74/18/557047418.db2.gz QGAIKMITOBDEPH-QGZVFWFLSA-N 1 2 441.528 2.428 50 0 IEAALO CN(C)C(=O)C[NH+]1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1 ZINC000022921905 557047915 /nfs/dbraw/zinc/04/79/15/557047915.db2.gz LKOWDSIYPIOYTM-QGZVFWFLSA-N 1 2 445.614 2.193 50 0 IEAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Cc1ccc(F)cc1F ZINC000022964770 557054791 /nfs/dbraw/zinc/05/47/91/557054791.db2.gz AITMLQRYNFPEMQ-UHFFFAOYSA-N 1 2 441.475 2.069 50 0 IEAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)Cc1ccc(F)cc1F ZINC000022964770 557054794 /nfs/dbraw/zinc/05/47/94/557054794.db2.gz AITMLQRYNFPEMQ-UHFFFAOYSA-N 1 2 441.475 2.069 50 0 IEAALO O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000048302390 557063349 /nfs/dbraw/zinc/06/33/49/557063349.db2.gz MCZBZHUZAGLEHR-IBGZPJMESA-N 1 2 441.503 2.415 50 0 IEAALO CCN(CC)c1nc2ccsc2c(=O)n1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000033308887 557089829 /nfs/dbraw/zinc/08/98/29/557089829.db2.gz FZVRCPXVTNSOFX-UHFFFAOYSA-N 1 2 440.573 2.438 50 0 IEAALO CC1=C(C(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(Cl)cc2)SCCO1 ZINC000033315178 557098937 /nfs/dbraw/zinc/09/89/37/557098937.db2.gz NHUKGTGSSIWUTI-UHFFFAOYSA-N 1 2 439.965 2.116 50 0 IEAALO COc1nn(C)cc1C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000049486145 557109790 /nfs/dbraw/zinc/10/97/90/557109790.db2.gz FNWXLQFVCCBFSL-IBGZPJMESA-N 1 2 427.480 2.454 50 0 IEAALO O=C(Cc1n[nH]c(=O)c2ccccc12)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023761864 557114918 /nfs/dbraw/zinc/11/49/18/557114918.db2.gz AMDXNRGSSPPNMX-UHFFFAOYSA-N 1 2 426.904 2.342 50 0 IEAALO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccccc2)C1 ZINC000049694005 557117943 /nfs/dbraw/zinc/11/79/43/557117943.db2.gz FQNZQURYRIHHEA-QZEGLACASA-N 1 2 446.573 2.275 50 0 IEAALO COc1ccc([C@H](NC(=O)CCc2c(C)nc(SC)[nH]c2=O)c2[nH+]ccn2C)cc1 ZINC000024026248 557132224 /nfs/dbraw/zinc/13/22/24/557132224.db2.gz GNNAGDZMGGEILL-SFHVURJKSA-N 1 2 427.530 2.381 50 0 IEAALO COc1ccc(C)cc1C[NH+]1CCN(C(=O)CCN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000024083366 557135892 /nfs/dbraw/zinc/13/58/92/557135892.db2.gz AEKCHYYXYZAEFC-UHFFFAOYSA-N 1 2 442.560 2.293 50 0 IEAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)CC1 ZINC000024601933 557152912 /nfs/dbraw/zinc/15/29/12/557152912.db2.gz NCXJDCVHYHHWPV-GFCCVEGCSA-N 1 2 430.456 2.206 50 0 IEAALO CCOc1cccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000095528644 557158090 /nfs/dbraw/zinc/15/80/90/557158090.db2.gz BOZPLAWNGVZERT-HXUWFJFHSA-N 1 2 437.496 2.264 50 0 IEAALO COc1ccc([C@H](NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2[nH+]ccn2C)cc1 ZINC000024773337 557166206 /nfs/dbraw/zinc/16/62/06/557166206.db2.gz HBFWQIIHKFZFFH-AOMKIAJQSA-N 1 2 448.479 2.416 50 0 IEAALO COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604404470 557247509 /nfs/dbraw/zinc/24/75/09/557247509.db2.gz HOQATRQFACSVIT-SFHVURJKSA-N 1 2 439.468 2.310 50 0 biogenic IEAALO COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604404470 557247514 /nfs/dbraw/zinc/24/75/14/557247514.db2.gz HOQATRQFACSVIT-SFHVURJKSA-N 1 2 439.468 2.310 50 0 biogenic IEAALO COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604404642 557247754 /nfs/dbraw/zinc/24/77/54/557247754.db2.gz GNOAGBVDDQBVOS-MRXNPFEDSA-N 1 2 427.457 2.237 50 0 biogenic IEAALO COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604404642 557247756 /nfs/dbraw/zinc/24/77/56/557247756.db2.gz GNOAGBVDDQBVOS-MRXNPFEDSA-N 1 2 427.457 2.237 50 0 biogenic IEAALO CCN(CC)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccccc2Br)CC1 ZINC000026825655 557249096 /nfs/dbraw/zinc/24/90/96/557249096.db2.gz GLYJMTDTYWOMFN-UHFFFAOYSA-N 1 2 432.384 2.014 50 0 IEAALO CCN(CC)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccccc2Br)CC1 ZINC000026825655 557249099 /nfs/dbraw/zinc/24/90/99/557249099.db2.gz GLYJMTDTYWOMFN-UHFFFAOYSA-N 1 2 432.384 2.014 50 0 IEAALO C[C@H](C(=O)NC(=O)NC1CCCCC1)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000026844045 557249487 /nfs/dbraw/zinc/24/94/87/557249487.db2.gz VABREUUKVNSLOX-QGZVFWFLSA-N 1 2 430.549 2.122 50 0 IEAALO C[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(Cc2ccc3c(c2)OCCO3)CC1 ZINC000026844045 557249489 /nfs/dbraw/zinc/24/94/89/557249489.db2.gz VABREUUKVNSLOX-QGZVFWFLSA-N 1 2 430.549 2.122 50 0 IEAALO O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018227682 557253030 /nfs/dbraw/zinc/25/30/30/557253030.db2.gz TULCPZWXCWEUTO-SFHVURJKSA-N 1 2 434.949 2.237 50 0 IEAALO Nc1c(C(=O)C[N@@H+]2CCc3sccc3[C@H]2c2cccs2)c(=O)[nH]c(=O)n1C1CC1 ZINC000027372057 557261117 /nfs/dbraw/zinc/26/11/17/557261117.db2.gz CHTXWZDJRRRDFS-KRWDZBQOSA-N 1 2 428.539 2.407 50 0 IEAALO Nc1c(C(=O)C[N@H+]2CCc3sccc3[C@H]2c2cccs2)c(=O)[nH]c(=O)n1C1CC1 ZINC000027372057 557261120 /nfs/dbraw/zinc/26/11/20/557261120.db2.gz CHTXWZDJRRRDFS-KRWDZBQOSA-N 1 2 428.539 2.407 50 0 IEAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2C)CC1 ZINC000102289126 557317784 /nfs/dbraw/zinc/31/77/84/557317784.db2.gz FMYNNBAYUWFHIQ-BGYRXZFFSA-N 1 2 447.601 2.387 50 0 IEAALO C[N@H+](CC(=O)Nc1ccc(CN2CCOCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000023805097 557375897 /nfs/dbraw/zinc/37/58/97/557375897.db2.gz KDOCDBQFSOMFFL-UHFFFAOYSA-N 1 2 438.572 2.426 50 0 IEAALO C[N@@H+](CC(=O)Nc1ccc(CN2CCOCC2)cc1)Cc1ccccc1N1CCOCC1 ZINC000023805097 557375900 /nfs/dbraw/zinc/37/59/00/557375900.db2.gz KDOCDBQFSOMFFL-UHFFFAOYSA-N 1 2 438.572 2.426 50 0 IEAALO COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000023989890 557390178 /nfs/dbraw/zinc/39/01/78/557390178.db2.gz HZGURDJATUTPLB-FQEVSTJZSA-N 1 2 449.598 2.254 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@@H+]1[C@@H]2C(=O)OC ZINC000103996932 557447199 /nfs/dbraw/zinc/44/71/99/557447199.db2.gz TZIHBFDCGFSPRF-NMLBUPMWSA-N 1 2 432.432 2.162 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=C[N@H+]1[C@@H]2C(=O)OC ZINC000103996932 557447202 /nfs/dbraw/zinc/44/72/02/557447202.db2.gz TZIHBFDCGFSPRF-NMLBUPMWSA-N 1 2 432.432 2.162 50 0 IEAALO CN1OC[C@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H]1c1cccc(F)c1F ZINC000105049585 557474030 /nfs/dbraw/zinc/47/40/30/557474030.db2.gz HCDMUJQKKFVCFC-FPOVZHCZSA-N 1 2 437.512 2.399 50 0 IEAALO CCN(CC(=O)NCc1ccc(F)cc1)C(=O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000057439195 563143199 /nfs/dbraw/zinc/14/31/99/563143199.db2.gz RUVQBLYEFGXGNX-UHFFFAOYSA-N 1 2 442.535 2.121 50 0 IEAALO O=C(Nc1nc2c(s1)C(=O)C[C@H](C(=O)NCCC[NH+]1CCOCC1)C2)c1cccs1 ZINC000299758667 568755560 /nfs/dbraw/zinc/75/55/60/568755560.db2.gz KSOVLSLFSNVGLP-CYBMUJFWSA-N 1 2 448.570 2.041 50 0 IEAALO O=C([C@H]1CC(=O)N(CCc2ccccc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000026538830 568880312 /nfs/dbraw/zinc/88/03/12/568880312.db2.gz RIQNUSFAPFQYBV-NRFANRHFSA-N 1 2 435.524 2.151 50 0 IEAALO CCOc1ccc(C[NH+]2CCN(C(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)cc1 ZINC000225356913 568885155 /nfs/dbraw/zinc/88/51/55/568885155.db2.gz SVEFMSXPECZKSZ-ONTIZHBOSA-N 1 2 446.617 2.455 50 0 IEAALO O=C([C@H]1CC[C@H](Cn2nnc3ccccc3c2=O)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000238899727 568910067 /nfs/dbraw/zinc/91/00/67/568910067.db2.gz HCPMZXDWFGILSE-WGSAOQKQSA-N 1 2 432.528 2.342 50 0 IEAALO O=C(NC[C@@H]1CCCO1)c1coc(CN(CC[NH+]2CCOCC2)Cc2ccc(F)cc2)n1 ZINC000036073060 568945630 /nfs/dbraw/zinc/94/56/30/568945630.db2.gz QZRYIXQMZPWMGM-FQEVSTJZSA-N 1 2 446.523 2.057 50 0 IEAALO CC(C)COC[C@@H](O)C[N@@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000169680454 568991665 /nfs/dbraw/zinc/99/16/65/568991665.db2.gz IJWSEAPWNMIKCH-LEWJYISDSA-N 1 2 448.560 2.002 50 0 IEAALO CC(C)COC[C@@H](O)C[N@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000169680454 568991666 /nfs/dbraw/zinc/99/16/66/568991666.db2.gz IJWSEAPWNMIKCH-LEWJYISDSA-N 1 2 448.560 2.002 50 0 IEAALO COc1cccc(N2CC[NH+](CC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)CC2)c1 ZINC000036385117 569092980 /nfs/dbraw/zinc/09/29/80/569092980.db2.gz LMQLIFJSGXZLMS-UHFFFAOYSA-N 1 2 435.528 2.254 50 0 IEAALO O=C(C[NH+]1CCN(c2ncncc2-c2nc(-c3ccccc3)no2)CC1)N1CCCCC1 ZINC000169775615 569101861 /nfs/dbraw/zinc/10/18/61/569101861.db2.gz KRKQDPBBFVPSDW-UHFFFAOYSA-N 1 2 433.516 2.328 50 0 IEAALO CCC(=O)N1CCc2cc(N3C[C@@H](C(=O)N4CCN(c5cccc[nH+]5)CC4)CC3=O)ccc21 ZINC000065195393 569115467 /nfs/dbraw/zinc/11/54/67/569115467.db2.gz ZOXOTBWKMUCHHP-IBGZPJMESA-N 1 2 447.539 2.082 50 0 IEAALO O=C(Cn1cc[nH+]c1-c1ccnc(N2CCOCC2)c1)N1CCN(c2ccccc2)CC1 ZINC000065220545 569117218 /nfs/dbraw/zinc/11/72/18/569117218.db2.gz GXPCCCQRDGXFTK-UHFFFAOYSA-N 1 2 432.528 2.131 50 0 IEAALO CCc1ccc(S(=O)(=O)N2CC[C@]3(C2)[NH2+]Cc2ccccc2NC3=NCCOC)cc1 ZINC000065265841 569127337 /nfs/dbraw/zinc/12/73/37/569127337.db2.gz HCKMZIWBGSGVEK-HSZRJFAPSA-N 1 2 442.585 2.452 50 0 IEAALO CC[C@]1([NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292139 569130528 /nfs/dbraw/zinc/13/05/28/569130528.db2.gz FYDZQNJKAOFPOR-SFHVURJKSA-N 1 2 433.496 2.277 50 0 IEAALO CCOC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000036666242 569130539 /nfs/dbraw/zinc/13/05/39/569130539.db2.gz PUAJJEAZXYVAIP-IBGZPJMESA-N 1 2 443.475 2.097 50 0 IEAALO Cc1ccc(N2C[C@H](C(=O)N3CCN(c4cc(N5CCCC5)[nH+]cn4)CC3)CC2=O)cc1C ZINC000036708253 569135033 /nfs/dbraw/zinc/13/50/33/569135033.db2.gz FCPBROVDXVCHFU-HXUWFJFHSA-N 1 2 448.571 2.395 50 0 IEAALO Cc1ccc(N2C[C@H](C(=O)N3CCN(c4cc(N5CCCC5)nc[nH+]4)CC3)CC2=O)cc1C ZINC000036708253 569135034 /nfs/dbraw/zinc/13/50/34/569135034.db2.gz FCPBROVDXVCHFU-HXUWFJFHSA-N 1 2 448.571 2.395 50 0 IEAALO Cc1oc2ncn(C)c(=O)c2c1C(=O)NCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000065329497 569136926 /nfs/dbraw/zinc/13/69/26/569136926.db2.gz JWVBUBNDWZRKPQ-UHFFFAOYSA-N 1 2 429.908 2.040 50 0 IEAALO CCOC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)s2)on1 ZINC000037008948 569139561 /nfs/dbraw/zinc/13/95/61/569139561.db2.gz NDMAZMOXYBNOHL-UHFFFAOYSA-N 1 2 448.526 2.486 50 0 IEAALO Cn1nc2nc(N3CCN(c4cccc[nH+]4)CC3)nc(-c3ccc4c(c3)OCO4)c2c1N ZINC000037360724 569181597 /nfs/dbraw/zinc/18/15/97/569181597.db2.gz HYPDCNUZBIEZDG-UHFFFAOYSA-N 1 2 430.472 2.063 50 0 IEAALO COc1cc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccccc3C)CC2)cc(OC)c1 ZINC000170650111 569189494 /nfs/dbraw/zinc/18/94/94/569189494.db2.gz DNWGUSBULNYOFF-UHFFFAOYSA-N 1 2 425.529 2.477 50 0 IEAALO COc1cccc([C@@H](NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2[nH+]ccn2C)c1 ZINC000017522351 569189557 /nfs/dbraw/zinc/18/95/57/569189557.db2.gz NLFXYHWHXLKVQT-HXUWFJFHSA-N 1 2 426.498 2.381 50 0 IEAALO COc1ccc([C@H]2SCC(=O)N2CC[NH+]2CCN(C(=O)NC(C)C)CC2)cc1OC ZINC000037438680 569196225 /nfs/dbraw/zinc/19/62/25/569196225.db2.gz PRAIMNYZVRPMML-HXUWFJFHSA-N 1 2 436.578 2.013 50 0 IEAALO COc1cc(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c(OC)cc1Br ZINC000027588026 569274423 /nfs/dbraw/zinc/27/44/23/569274423.db2.gz MEYCSXPCWYQNBQ-UHFFFAOYSA-N 1 2 442.335 2.372 50 0 IEAALO CCOC(=O)C1=C(C[N@H+](CC)Cc2cnn(C)c2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000078729354 569318744 /nfs/dbraw/zinc/31/87/44/569318744.db2.gz NXVABTJGSLUSRZ-FQEVSTJZSA-N 1 2 427.505 2.122 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+](CC)Cc2cnn(C)c2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000078729354 569318745 /nfs/dbraw/zinc/31/87/45/569318745.db2.gz NXVABTJGSLUSRZ-FQEVSTJZSA-N 1 2 427.505 2.122 50 0 IEAALO CCOC(=O)C1C(C[N@H+](CC)Cc2cnn(C)c2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000078729354 569318746 /nfs/dbraw/zinc/31/87/46/569318746.db2.gz NXVABTJGSLUSRZ-FQEVSTJZSA-N 1 2 427.505 2.122 50 0 IEAALO CCOC(=O)C1C(C[N@@H+](CC)Cc2cnn(C)c2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000078729354 569318747 /nfs/dbraw/zinc/31/87/47/569318747.db2.gz NXVABTJGSLUSRZ-FQEVSTJZSA-N 1 2 427.505 2.122 50 0 IEAALO Cc1nsc(N2CCC[N@@H+]([C@@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)CC2)n1 ZINC000078947819 569320419 /nfs/dbraw/zinc/32/04/19/569320419.db2.gz RHUDLRPFZSEFHU-INIZCTEOSA-N 1 2 430.578 2.119 50 0 IEAALO Cc1nsc(N2CCC[N@H+]([C@@H](C)C(=O)NCC(=O)Nc3c(C)cccc3C)CC2)n1 ZINC000078947819 569320420 /nfs/dbraw/zinc/32/04/20/569320420.db2.gz RHUDLRPFZSEFHU-INIZCTEOSA-N 1 2 430.578 2.119 50 0 IEAALO C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(Cl)c2)C1=O ZINC000019797450 569329700 /nfs/dbraw/zinc/32/97/00/569329700.db2.gz UNKVMBUMCWKVDQ-CQSZACIVSA-N 1 2 448.932 2.010 50 0 IEAALO COc1ccc(C[NH+]2CCN(Cn3nc(-c4ccco4)ccc3=O)CC2)c(OC)c1OC ZINC000079493888 569331397 /nfs/dbraw/zinc/33/13/97/569331397.db2.gz RIGBTLGCWKNCED-UHFFFAOYSA-N 1 2 440.500 2.304 50 0 IEAALO Cn1cc(C[C@H](CNC(=O)c2ccc(SCc3cn4ccccc4[nH+]3)cc2)C(N)=O)cn1 ZINC000095448234 569367626 /nfs/dbraw/zinc/36/76/26/569367626.db2.gz CQWDADVBPFWRMN-GOSISDBHSA-N 1 2 448.552 2.434 50 0 IEAALO Cn1cc(C[C@@H](CNC(=O)c2ccc(SCc3cn4ccccc4[nH+]3)cc2)C(N)=O)cn1 ZINC000095448233 569367652 /nfs/dbraw/zinc/36/76/52/569367652.db2.gz CQWDADVBPFWRMN-SFHVURJKSA-N 1 2 448.552 2.434 50 0 IEAALO COc1cccc(CNC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c1 ZINC000021089564 569376013 /nfs/dbraw/zinc/37/60/13/569376013.db2.gz NNFIWSIDTRJDNH-UHFFFAOYSA-N 1 2 434.540 2.339 50 0 biogenic IEAALO C[C@@H](C(=O)Nc1cccc(Br)c1)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000095946691 569376230 /nfs/dbraw/zinc/37/62/30/569376230.db2.gz NGWNMMCMNTVQCL-INIZCTEOSA-N 1 2 437.382 2.406 50 0 IEAALO CCc1oc(C(=O)OC)cc1S(=O)(=O)NC[C@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000095994892 569378634 /nfs/dbraw/zinc/37/86/34/569378634.db2.gz MZQNHEQSFSPLKO-INIZCTEOSA-N 1 2 435.546 2.118 50 0 IEAALO Cc1ccc(Oc2nccnc2N2CCC[C@@H](C(=O)NCC[NH+]3CCOCC3)C2)cc1 ZINC000096294905 569391884 /nfs/dbraw/zinc/39/18/84/569391884.db2.gz DHEVQYNVACICJP-LJQANCHMSA-N 1 2 425.533 2.242 50 0 IEAALO CC(C)CCn1c2c(nc1N1CC[NH+](Cc3cccc(Cl)c3)CC1)n(C)c(=O)[nH]c2=O ZINC000056952513 569428629 /nfs/dbraw/zinc/42/86/29/569428629.db2.gz UIIWQHMMRUTEIA-UHFFFAOYSA-N 1 2 444.967 2.445 50 0 IEAALO COc1ccccc1N1CC[NH+](CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000056997296 569428817 /nfs/dbraw/zinc/42/88/17/569428817.db2.gz XXKMIDDYJOOTKH-UHFFFAOYSA-N 1 2 429.517 2.273 50 0 IEAALO CCc1ccc(OC)c(S(=O)(=O)NCC[NH+]2CCN(c3ccccc3OC)CC2)c1 ZINC000056997617 569428890 /nfs/dbraw/zinc/42/88/90/569428890.db2.gz JTDVUYMLOLLXAQ-UHFFFAOYSA-N 1 2 433.574 2.367 50 0 IEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccccc2Br)CC1 ZINC000029384039 569430182 /nfs/dbraw/zinc/43/01/82/569430182.db2.gz WITHHVRREFFTQR-UHFFFAOYSA-N 1 2 432.384 2.060 50 0 IEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccccc2Br)CC1 ZINC000029384039 569430183 /nfs/dbraw/zinc/43/01/83/569430183.db2.gz WITHHVRREFFTQR-UHFFFAOYSA-N 1 2 432.384 2.060 50 0 IEAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414256 569433751 /nfs/dbraw/zinc/43/37/51/569433751.db2.gz LKNUFJJVRLIBSY-QFIPXVFZSA-N 1 2 436.512 2.298 50 0 IEAALO CC[C@H]1Oc2ccccc2N(CC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)C1=O ZINC000058094897 569447325 /nfs/dbraw/zinc/44/73/25/569447325.db2.gz GVATVQGIZIYASS-OAQYLSRUSA-N 1 2 440.519 2.268 50 0 IEAALO Cc1cc2[nH+]cn(CC3CCN(S(=O)(=O)CCN4C(=O)CCCC4=O)CC3)c2cc1C ZINC000038488533 569463073 /nfs/dbraw/zinc/46/30/73/569463073.db2.gz HUUFLGVTOVDPTM-UHFFFAOYSA-N 1 2 446.573 2.234 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3cccc(Cl)c3)C2C(=O)OC)C1 ZINC000067285554 569466812 /nfs/dbraw/zinc/46/68/12/569466812.db2.gz QNTUDDDIPYPJCW-KSSFIOAISA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3cccc(Cl)c3)C2C(=O)OC)C1 ZINC000067285554 569466813 /nfs/dbraw/zinc/46/68/13/569466813.db2.gz QNTUDDDIPYPJCW-KSSFIOAISA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3cccc(Cl)c3)NC(=O)N2)C1 ZINC000067285554 569466814 /nfs/dbraw/zinc/46/68/14/569466814.db2.gz QNTUDDDIPYPJCW-KSSFIOAISA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3cccc(Cl)c3)NC(=O)N2)C1 ZINC000067285554 569466815 /nfs/dbraw/zinc/46/68/15/569466815.db2.gz QNTUDDDIPYPJCW-KSSFIOAISA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000067286536 569467098 /nfs/dbraw/zinc/46/70/98/569467098.db2.gz BALTZAMZXXTOMR-FQEVSTJZSA-N 1 2 429.517 2.259 50 0 IEAALO COCCN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C ZINC000008706115 569470460 /nfs/dbraw/zinc/47/04/60/569470460.db2.gz FYOHPTKPCVTTID-CYBMUJFWSA-N 1 2 430.896 2.002 50 0 IEAALO C[N@H+](CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O)Cc1ccccc1N1CCCC1 ZINC000008725909 569472220 /nfs/dbraw/zinc/47/22/20/569472220.db2.gz SQXPCXPVEAAJBR-DEOSSOPVSA-N 1 2 435.528 2.217 50 0 IEAALO C[N@@H+](CC(=O)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O)Cc1ccccc1N1CCCC1 ZINC000008725909 569472221 /nfs/dbraw/zinc/47/22/21/569472221.db2.gz SQXPCXPVEAAJBR-DEOSSOPVSA-N 1 2 435.528 2.217 50 0 IEAALO CS(=O)(=O)NC[C@H]1CCCC[N@@H+]1CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000040072433 569485893 /nfs/dbraw/zinc/48/58/93/569485893.db2.gz WGSSOLHVUMHORA-XLIONFOSSA-N 1 2 439.578 2.497 50 0 IEAALO CS(=O)(=O)NC[C@H]1CCCC[N@H+]1CC(=O)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000040072433 569485894 /nfs/dbraw/zinc/48/58/94/569485894.db2.gz WGSSOLHVUMHORA-XLIONFOSSA-N 1 2 439.578 2.497 50 0 IEAALO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000040145702 569492175 /nfs/dbraw/zinc/49/21/75/569492175.db2.gz LEZZPJLCZHFUTM-SFHVURJKSA-N 1 2 435.550 2.140 50 0 IEAALO CCCCN(C(=O)C[N@H+]([C@H](C)c1ccccn1)C1CC1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000040158633 569494564 /nfs/dbraw/zinc/49/45/64/569494564.db2.gz JTIMTSINWFUJKE-MRXNPFEDSA-N 1 2 442.564 2.283 50 0 IEAALO CCCCN(C(=O)C[N@@H+]([C@H](C)c1ccccn1)C1CC1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000040158633 569494565 /nfs/dbraw/zinc/49/45/65/569494565.db2.gz JTIMTSINWFUJKE-MRXNPFEDSA-N 1 2 442.564 2.283 50 0 IEAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+]1CCC[C@H]1c1ccc3c(c1)OCCO3)C2=O ZINC000009058131 569499211 /nfs/dbraw/zinc/49/92/11/569499211.db2.gz XCYJUEWBMQWNSB-WBWVDOBWSA-N 1 2 442.516 2.127 50 0 IEAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+]1CCC[C@H]1c1ccc3c(c1)OCCO3)C2=O ZINC000009058131 569499212 /nfs/dbraw/zinc/49/92/12/569499212.db2.gz XCYJUEWBMQWNSB-WBWVDOBWSA-N 1 2 442.516 2.127 50 0 IEAALO C[NH+]1CCN(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 ZINC000009090327 569501087 /nfs/dbraw/zinc/50/10/87/569501087.db2.gz RYYMTBKFIZXIDF-UHFFFAOYSA-N 1 2 442.463 2.398 50 0 IEAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(OC)c1 ZINC000009364463 569525983 /nfs/dbraw/zinc/52/59/83/569525983.db2.gz VVUHLRCSAXWIMN-QGZVFWFLSA-N 1 2 430.505 2.127 50 0 IEAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(OC)c1 ZINC000009364463 569525984 /nfs/dbraw/zinc/52/59/84/569525984.db2.gz VVUHLRCSAXWIMN-QGZVFWFLSA-N 1 2 430.505 2.127 50 0 IEAALO 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556716934 /nfs/dbraw/zinc/71/69/34/556716934.db2.gz XDTVNKISUIGHME-NRFANRHFSA-N 1 2 430.545 2.144 50 0 IEAALO O=S(=O)(Cc1ccccc1C[NH2+]Cc1csc(-c2ncccn2)n1)N1CCOCC1 ZINC000058099990 556757984 /nfs/dbraw/zinc/75/79/84/556757984.db2.gz VSRFQISNALXVDU-UHFFFAOYSA-N 1 2 445.570 2.052 50 0 IEAALO Cc1ccnc(N2CCC[C@H](C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)C2)n1 ZINC000065001271 556830280 /nfs/dbraw/zinc/83/02/80/556830280.db2.gz SESDTSPNLXEWHE-IBGZPJMESA-N 1 2 426.540 2.079 50 0 IEAALO O=C(COc1coc(C[NH+]2CCSCC2)cc1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000096836878 556846751 /nfs/dbraw/zinc/84/67/51/556846751.db2.gz KFYGGLQIIMWMEF-UHFFFAOYSA-N 1 2 447.532 2.055 50 0 IEAALO COc1ccc(NC(=O)C[C@H]2C(=O)N(CC[NH+]3CCOCC3)c3nc4ccccc4n32)cc1 ZINC000019817462 556920166 /nfs/dbraw/zinc/92/01/66/556920166.db2.gz MQOLPCZQINYPQO-NRFANRHFSA-N 1 2 449.511 2.294 50 0 IEAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)NCCc1ccccc1 ZINC000019817495 556920172 /nfs/dbraw/zinc/92/01/72/556920172.db2.gz VHTYUKAXISNEHE-QFIPXVFZSA-N 1 2 447.539 2.005 50 0 IEAALO Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)N[C@@H](C)C[NH+]1CCOCC1 ZINC000020028553 556967664 /nfs/dbraw/zinc/96/76/64/556967664.db2.gz GKGXSGSJEPLFJW-JTQLQIEISA-N 1 2 427.265 2.200 50 0 IEAALO CCc1ccc(S(=O)(=O)N2CCN(c3cc(-n4c[nH+]c(C)c4C)ncn3)CC2)cc1 ZINC000072438019 556973089 /nfs/dbraw/zinc/97/30/89/556973089.db2.gz LIXIIPLPAOZWNZ-UHFFFAOYSA-N 1 2 426.546 2.352 50 0 IEAALO COc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@@H]3CCN(CC4CC4)C3=O)CC2)cc1Cl ZINC000097086905 556983165 /nfs/dbraw/zinc/98/31/65/556983165.db2.gz JJKQWTSQQTVDRT-GOSISDBHSA-N 1 2 441.981 2.056 50 0 IEAALO COc1ccc(S(=O)(=O)N2CCC[N@H+]([C@@H]3CCN(CC4CC4)C3=O)CC2)cc1Cl ZINC000097086905 556983168 /nfs/dbraw/zinc/98/31/68/556983168.db2.gz JJKQWTSQQTVDRT-GOSISDBHSA-N 1 2 441.981 2.056 50 0 IEAALO CCOc1ccc(S(=O)(=O)NCCC(=O)NCCn2c(C)[nH+]c3ccccc32)cc1 ZINC000010737119 557022114 /nfs/dbraw/zinc/02/21/14/557022114.db2.gz KIGPKSRNKROAHE-UHFFFAOYSA-N 1 2 430.530 2.228 50 0 IEAALO COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)[nH+]3)CC2)c(C)c1C ZINC000023144447 557026180 /nfs/dbraw/zinc/02/61/80/557026180.db2.gz FIDGDVDLWHULJZ-UHFFFAOYSA-N 1 2 442.545 2.107 50 0 IEAALO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccccc3N3CCCC3)CC2)C1 ZINC000022923961 557047865 /nfs/dbraw/zinc/04/78/65/557047865.db2.gz RHDOXCBGWMLJJS-NHCUHLMSSA-N 1 2 441.620 2.347 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(CC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)CC2)cc1 ZINC000022933741 557051281 /nfs/dbraw/zinc/05/12/81/557051281.db2.gz IUAHMDWGWRZONN-UHFFFAOYSA-N 1 2 440.544 2.139 50 0 IEAALO CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(CC[NH+]1CCOCC1)CO3 ZINC000022933213 557051348 /nfs/dbraw/zinc/05/13/48/557051348.db2.gz WKMCHYJKBXVBIG-UHFFFAOYSA-N 1 2 430.501 2.081 50 0 IEAALO COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)[N@H+](C)Cc1cnc(C)s1 ZINC000048339734 557070141 /nfs/dbraw/zinc/07/01/41/557070141.db2.gz LENNDCBDGXGDBT-LBPRGKRZSA-N 1 2 426.564 2.169 50 0 IEAALO COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)[N@@H+](C)Cc1cnc(C)s1 ZINC000048339734 557070144 /nfs/dbraw/zinc/07/01/44/557070144.db2.gz LENNDCBDGXGDBT-LBPRGKRZSA-N 1 2 426.564 2.169 50 0 IEAALO C[C@@H](C(=O)NCc1ccc(F)cc1)N1CC[NH+]([C@@H](C)C(=O)NCc2ccc(F)cc2)CC1 ZINC000023254062 557078945 /nfs/dbraw/zinc/07/89/45/557078945.db2.gz VPKVNONGUYYFSE-ROUUACIJSA-N 1 2 444.526 2.292 50 0 IEAALO CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NCCc1cn2ccccc2[nH+]1 ZINC000023320329 557083788 /nfs/dbraw/zinc/08/37/88/557083788.db2.gz WPLJGNCWDLJUHB-GOSISDBHSA-N 1 2 439.541 2.291 50 0 IEAALO CCOC(=O)Cc1csc(NC(=O)CN2CC[NH+](Cc3cccc(OC)c3)CC2)n1 ZINC000023477226 557093865 /nfs/dbraw/zinc/09/38/65/557093865.db2.gz OGTWZVMKUPGGMU-UHFFFAOYSA-N 1 2 432.546 2.014 50 0 IEAALO NC(=O)[C@@H]1CCC[N@@H+]1Cc1cc(=O)c(OCC(=O)Nc2cc(Cl)cc(Cl)c2)co1 ZINC000049549920 557112895 /nfs/dbraw/zinc/11/28/95/557112895.db2.gz KCXHXMMJVJKXHF-HNNXBMFYSA-N 1 2 440.283 2.414 50 0 IEAALO NC(=O)[C@@H]1CCC[N@H+]1Cc1cc(=O)c(OCC(=O)Nc2cc(Cl)cc(Cl)c2)co1 ZINC000049549920 557112898 /nfs/dbraw/zinc/11/28/98/557112898.db2.gz KCXHXMMJVJKXHF-HNNXBMFYSA-N 1 2 440.283 2.414 50 0 IEAALO C[C@H](NC(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2 ZINC000023751973 557114331 /nfs/dbraw/zinc/11/43/31/557114331.db2.gz RTJONDVBYGFZLI-INIZCTEOSA-N 1 2 425.485 2.139 50 0 IEAALO Cc1cc(=O)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)nn1-c1ccccc1 ZINC000023805924 557117377 /nfs/dbraw/zinc/11/73/77/557117377.db2.gz IKPLXOOFKGHIIA-UHFFFAOYSA-N 1 2 430.508 2.434 50 0 IEAALO O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000023864662 557120954 /nfs/dbraw/zinc/12/09/54/557120954.db2.gz DQDMRDAVXHPLHL-GOSISDBHSA-N 1 2 449.598 2.163 50 0 IEAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1 ZINC000014920929 557121256 /nfs/dbraw/zinc/12/12/56/557121256.db2.gz WGBANQUREXGAMV-HNNXBMFYSA-N 1 2 436.965 2.445 50 0 IEAALO O=C(Cc1csc(N2CCCC2=O)n1)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024302939 557143615 /nfs/dbraw/zinc/14/36/15/557143615.db2.gz XSZSFXUCHVLILG-UHFFFAOYSA-N 1 2 426.542 2.092 50 0 IEAALO O=C(CCNC(=O)c1ccc(F)cc1F)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000024301276 557143626 /nfs/dbraw/zinc/14/36/26/557143626.db2.gz VJOIXIOQODSGEC-UHFFFAOYSA-N 1 2 429.467 2.364 50 0 IEAALO COC(=O)[C@H](c1ccccc1Cl)N1CC[NH+]([C@@H](C)C(=O)NC(=O)NC(C)(C)C)CC1 ZINC000024887707 557176981 /nfs/dbraw/zinc/17/69/81/557176981.db2.gz IFLUBXLIHUXQRZ-YOEHRIQHSA-N 1 2 438.956 2.185 50 0 IEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccccc1SC[C@]1(C)NC(=O)NC1=O ZINC000025049256 557190895 /nfs/dbraw/zinc/19/08/95/557190895.db2.gz YMBRBJCIIGBGQZ-QFIPXVFZSA-N 1 2 437.525 2.465 50 0 IEAALO CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CC[NH+]1CCOCC1)C3 ZINC000096298669 557194763 /nfs/dbraw/zinc/19/47/63/557194763.db2.gz QQBZYVOCTPFIGF-UHFFFAOYSA-N 1 2 444.528 2.390 50 0 IEAALO Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)C(C)C)cc1 ZINC000025180742 557199206 /nfs/dbraw/zinc/19/92/06/557199206.db2.gz CIKJPHILSFGONF-LJQANCHMSA-N 1 2 444.605 2.117 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](CCS(=O)(=O)CCC(N)=O)CC2 ZINC000025392151 557207366 /nfs/dbraw/zinc/20/73/66/557207366.db2.gz VWDGBBRHNNPDCH-FQEVSTJZSA-N 1 2 438.571 2.003 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](CCS(=O)(=O)CCC(N)=O)CC2 ZINC000025392151 557207370 /nfs/dbraw/zinc/20/73/70/557207370.db2.gz VWDGBBRHNNPDCH-FQEVSTJZSA-N 1 2 438.571 2.003 50 0 IEAALO COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604404641 557247796 /nfs/dbraw/zinc/24/77/96/557247796.db2.gz GNOAGBVDDQBVOS-INIZCTEOSA-N 1 2 427.457 2.237 50 0 biogenic IEAALO COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604404641 557247799 /nfs/dbraw/zinc/24/77/99/557247799.db2.gz GNOAGBVDDQBVOS-INIZCTEOSA-N 1 2 427.457 2.237 50 0 biogenic IEAALO Nc1c(C(=O)C[N@@H+]2CCc3sccc3[C@@H]2c2cccs2)c(=O)[nH]c(=O)n1C1CC1 ZINC000027372053 557261198 /nfs/dbraw/zinc/26/11/98/557261198.db2.gz CHTXWZDJRRRDFS-QGZVFWFLSA-N 1 2 428.539 2.407 50 0 IEAALO Nc1c(C(=O)C[N@H+]2CCc3sccc3[C@@H]2c2cccs2)c(=O)[nH]c(=O)n1C1CC1 ZINC000027372053 557261203 /nfs/dbraw/zinc/26/12/03/557261203.db2.gz CHTXWZDJRRRDFS-QGZVFWFLSA-N 1 2 428.539 2.407 50 0 IEAALO CC(C)[C@H](NC(=O)C[NH+]1CCN(c2cnccn2)CC1)c1ccc2c(c1)OCCCO2 ZINC000027633645 557267980 /nfs/dbraw/zinc/26/79/80/557267980.db2.gz IFLXNKRZEHYJRB-QHCPKHFHSA-N 1 2 425.533 2.273 50 0 IEAALO COc1ccccc1N1CC[NH+](Cc2coc(=O)c(C[NH+]3CCSCC3)c2[O-])CC1 ZINC000101374896 557280980 /nfs/dbraw/zinc/28/09/80/557280980.db2.gz IQSRZDJMXMSJMK-UHFFFAOYSA-N 1 2 431.558 2.225 50 0 IEAALO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000032248671 557313111 /nfs/dbraw/zinc/31/31/11/557313111.db2.gz IIBCOFOPWZBGKS-ZJSXRUAMSA-N 1 2 434.540 2.232 50 0 IEAALO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000032248671 557313116 /nfs/dbraw/zinc/31/31/16/557313116.db2.gz IIBCOFOPWZBGKS-ZJSXRUAMSA-N 1 2 434.540 2.232 50 0 IEAALO C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000014809429 557458080 /nfs/dbraw/zinc/45/80/80/557458080.db2.gz JRQBXQJPKQDYPL-HNNXBMFYSA-N 1 2 437.496 2.479 50 0 IEAALO CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000040047142 557677230 /nfs/dbraw/zinc/67/72/30/557677230.db2.gz WOCFMQCXMHSNHK-HXUWFJFHSA-N 1 2 447.557 2.223 50 0 IEAALO CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000040047142 557677233 /nfs/dbraw/zinc/67/72/33/557677233.db2.gz WOCFMQCXMHSNHK-HXUWFJFHSA-N 1 2 447.557 2.223 50 0 IEAALO Cc1cc(NC(=O)C[NH+]2CCC(c3nc(N(C)C)n[nH]3)CC2)n(-c2ccc(F)cc2)n1 ZINC000225844543 557784421 /nfs/dbraw/zinc/78/44/21/557784421.db2.gz ZHMXZEHOVYMGLB-UHFFFAOYSA-N 1 2 426.500 2.322 50 0 IEAALO CC[N@H+](CC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1)[C@@H](COC)Cc1ccccc1 ZINC000229384115 557832255 /nfs/dbraw/zinc/83/22/55/557832255.db2.gz GAYVGKFNXAUBIK-VQTJNVASSA-N 1 2 448.589 2.069 50 0 IEAALO CC[N@@H+](CC(=O)Nc1cc(C)nn1[C@H]1CCS(=O)(=O)C1)[C@@H](COC)Cc1ccccc1 ZINC000229384115 557832256 /nfs/dbraw/zinc/83/22/56/557832256.db2.gz GAYVGKFNXAUBIK-VQTJNVASSA-N 1 2 448.589 2.069 50 0 IEAALO CCCCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nnc1[C@H](CC)[NH+](C)C ZINC000004144630 562942386 /nfs/dbraw/zinc/94/23/86/562942386.db2.gz QRDZBHKGPVQDNL-HOTGVXAUSA-N 1 2 445.655 2.219 50 0 IEAALO Cc1ccnn1CCC(=O)N1CCC[C@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000011775495 562979118 /nfs/dbraw/zinc/97/91/18/562979118.db2.gz VZUWQHAHXIVHMY-OAQYLSRUSA-N 1 2 438.576 2.344 50 0 IEAALO CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C[NH2+]Cc4cnn[nH]4)cc3)c(F)c2)C(=O)O1 ZINC000040379938 563099569 /nfs/dbraw/zinc/09/95/69/563099569.db2.gz BTTNOGHPGJANSW-IBGZPJMESA-N 1 2 438.463 2.362 50 0 investigational IEAALO CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C[NH2+]Cc4c[nH]nn4)cc3)c(F)c2)C(=O)O1 ZINC000040379938 563099570 /nfs/dbraw/zinc/09/95/70/563099570.db2.gz BTTNOGHPGJANSW-IBGZPJMESA-N 1 2 438.463 2.362 50 0 investigational IEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CNC(=O)c3cc(C)cc(C)c3)CC2)c1 ZINC000082064726 563172959 /nfs/dbraw/zinc/17/29/59/563172959.db2.gz AKBUGCALUQTCRO-UHFFFAOYSA-N 1 2 425.529 2.395 50 0 IEAALO O=C(CC[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1)Nc1ccnn1C1CCCC1 ZINC000031597203 568740732 /nfs/dbraw/zinc/74/07/32/568740732.db2.gz AUHZDSCNPCOUKS-UHFFFAOYSA-N 1 2 445.589 2.474 50 0 IEAALO CCN1C(=O)C[C@](CC(=O)N2CC[NH+](Cc3ccccn3)CC2)(c2ccccc2C)C1=O ZINC000299785826 568757451 /nfs/dbraw/zinc/75/74/51/568757451.db2.gz SABFJISOSVNBAK-RUZDIDTESA-N 1 2 434.540 2.141 50 0 IEAALO CN1c2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4)CC3)cc2C(C)(C)C1=O ZINC000015822453 568839836 /nfs/dbraw/zinc/83/98/36/568839836.db2.gz MGVIJZPQEBQHSR-UHFFFAOYSA-N 1 2 442.585 2.041 50 0 IEAALO COc1ccccc1CNC(=O)[C@H](C)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012936641 568865997 /nfs/dbraw/zinc/86/59/97/568865997.db2.gz XDUITUIIZCMYJY-KRWDZBQOSA-N 1 2 449.548 2.236 50 0 IEAALO COc1ccccc1CNC(=O)[C@H](C)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012936641 568866000 /nfs/dbraw/zinc/86/60/00/568866000.db2.gz XDUITUIIZCMYJY-KRWDZBQOSA-N 1 2 449.548 2.236 50 0 IEAALO CC(=O)c1ccc(N2CCN(C(=O)NCc3ccc[nH+]c3N3CCOCC3)CC2)c(F)c1 ZINC000026387029 568877279 /nfs/dbraw/zinc/87/72/79/568877279.db2.gz VOLKAVSWUUBYQY-UHFFFAOYSA-N 1 2 441.507 2.292 50 0 IEAALO CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(Cn3cc[nH+]c3)cc2)S1(=O)=O ZINC000575612068 568879348 /nfs/dbraw/zinc/87/93/48/568879348.db2.gz JZFUDEWSSVPHNE-UHFFFAOYSA-N 1 2 429.477 2.002 50 0 IEAALO O=C(C[N@@H+]1CCC[C@H]1Cn1cnc2ccccc21)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000239351931 568911358 /nfs/dbraw/zinc/91/13/58/568911358.db2.gz AAQZMBVVXZQENZ-PMACEKPBSA-N 1 2 444.601 2.459 50 0 IEAALO O=C(C[N@H+]1CCC[C@H]1Cn1cnc2ccccc21)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000239351931 568911359 /nfs/dbraw/zinc/91/13/59/568911359.db2.gz AAQZMBVVXZQENZ-PMACEKPBSA-N 1 2 444.601 2.459 50 0 IEAALO COc1ccc(OC[C@H](O)C[N@H+](Cc2cccc(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229401 568913091 /nfs/dbraw/zinc/91/30/91/568913091.db2.gz WVPPMIXRLIUFKT-RBUKOAKNSA-N 1 2 435.542 2.133 50 0 IEAALO COc1ccc(OC[C@H](O)C[N@@H+](Cc2cccc(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229401 568913093 /nfs/dbraw/zinc/91/30/93/568913093.db2.gz WVPPMIXRLIUFKT-RBUKOAKNSA-N 1 2 435.542 2.133 50 0 IEAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1 ZINC000248379608 568919239 /nfs/dbraw/zinc/91/92/39/568919239.db2.gz NJGDHZSYSJZOQZ-UECWXEIQSA-N 1 2 433.439 2.460 50 0 IEAALO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CCC[N@H+]4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1 ZINC000248379608 568919241 /nfs/dbraw/zinc/91/92/41/568919241.db2.gz NJGDHZSYSJZOQZ-UECWXEIQSA-N 1 2 433.439 2.460 50 0 IEAALO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000035877134 568930771 /nfs/dbraw/zinc/93/07/71/568930771.db2.gz DDRMJOXRZHIKBO-LDNFRZNASA-N 1 2 432.318 2.474 50 0 IEAALO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000035877134 568930773 /nfs/dbraw/zinc/93/07/73/568930773.db2.gz DDRMJOXRZHIKBO-LDNFRZNASA-N 1 2 432.318 2.474 50 0 IEAALO O=C1C[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(N2CCOCC2)cc1 ZINC000036092077 568950628 /nfs/dbraw/zinc/95/06/28/568950628.db2.gz YZAJBQKGUZTHMP-JOCHJYFZSA-N 1 2 438.503 2.116 50 0 IEAALO Cc1ccc(-c2cc3n(n2)CCC(=O)N3CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000064817782 568964947 /nfs/dbraw/zinc/96/49/47/568964947.db2.gz SUQHJGMORSEAEX-UHFFFAOYSA-N 1 2 430.512 2.339 50 0 IEAALO CCCC(=O)OC[C@@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156594 568965471 /nfs/dbraw/zinc/96/54/71/568965471.db2.gz KHBGDWWRICKEHI-AWEZNQCLSA-N 1 2 437.562 2.016 50 0 IEAALO CCCC(=O)OC[C@@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156594 568965472 /nfs/dbraw/zinc/96/54/72/568965472.db2.gz KHBGDWWRICKEHI-AWEZNQCLSA-N 1 2 437.562 2.016 50 0 IEAALO CCOC(=O)c1sc2[nH]c(C[N@@H+](Cc3ccccc3)C[C@@H](O)COC)nc(=O)c2c1C ZINC000036207215 568973090 /nfs/dbraw/zinc/97/30/90/568973090.db2.gz LSBVIRHUNYHRGC-MRXNPFEDSA-N 1 2 445.541 2.479 50 0 IEAALO CCOC(=O)c1sc2[nH]c(C[N@H+](Cc3ccccc3)C[C@@H](O)COC)nc(=O)c2c1C ZINC000036207215 568973092 /nfs/dbraw/zinc/97/30/92/568973092.db2.gz LSBVIRHUNYHRGC-MRXNPFEDSA-N 1 2 445.541 2.479 50 0 IEAALO Cc1nn(-c2ccc(-c3ccc(C)cc3)nn2)c(C)c1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000065138138 569110579 /nfs/dbraw/zinc/11/05/79/569110579.db2.gz OUZKAOFWPDNGCC-UHFFFAOYSA-N 1 2 426.546 2.191 50 0 IEAALO O=C(NCC[NH+]1CCOCC1)[C@H]1CCCN(c2ncccc2-c2noc(C3CCC3)n2)C1 ZINC000065227908 569117635 /nfs/dbraw/zinc/11/76/35/569117635.db2.gz RWJJCYNIMXVHQF-SFHVURJKSA-N 1 2 440.548 2.064 50 0 IEAALO O=C(NCc1cccc(Br)c1)c1ccc2c(c1)nnn2CC[NH+]1CCOCC1 ZINC000065255183 569122879 /nfs/dbraw/zinc/12/28/79/569122879.db2.gz PGXLNOWDROBXFL-UHFFFAOYSA-N 1 2 444.333 2.456 50 0 IEAALO COc1c(C)c[nH+]c(CN2CCC(N(C)C(=O)c3cc(=O)[nH]c(N(C)C)n3)CC2)c1C ZINC000170597852 569142265 /nfs/dbraw/zinc/14/22/65/569142265.db2.gz UBRFDGYRECFCAJ-UHFFFAOYSA-N 1 2 428.537 2.005 50 0 IEAALO C[NH+]1CCN(n2c3c(c(SCC(=O)Nc4cccc5ccccc54)nc2=O)CCC3)CC1 ZINC000010255135 569153981 /nfs/dbraw/zinc/15/39/81/569153981.db2.gz RKPNFYWONLBGOA-UHFFFAOYSA-N 1 2 449.580 2.499 50 0 IEAALO CCn1c2ccccc2n(CCC(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1=O ZINC000027143034 569181226 /nfs/dbraw/zinc/18/12/26/569181226.db2.gz CPEFQHUNJJKFAB-UHFFFAOYSA-N 1 2 434.540 2.492 50 0 IEAALO Cc1cc(Cc2ccc(S(=O)(=O)N3CC[N@@H+](C)C[C@H]3c3ccccc3)cc2)c(=O)[nH]n1 ZINC000225112202 569217121 /nfs/dbraw/zinc/21/71/21/569217121.db2.gz SZAHZLGMKXCAGM-QFIPXVFZSA-N 1 2 438.553 2.347 50 0 IEAALO Cc1cc(Cc2ccc(S(=O)(=O)N3CC[N@H+](C)C[C@H]3c3ccccc3)cc2)c(=O)[nH]n1 ZINC000225112202 569217122 /nfs/dbraw/zinc/21/71/22/569217122.db2.gz SZAHZLGMKXCAGM-QFIPXVFZSA-N 1 2 438.553 2.347 50 0 IEAALO O=C(N[C@H]1CCCN(c2ccccc2)C1=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)C1CCCCC1 ZINC000253404165 569265202 /nfs/dbraw/zinc/26/52/02/569265202.db2.gz GKEKUCXQXDUGBW-LEWJYISDSA-N 1 2 437.544 2.329 50 0 IEAALO O=C(N[C@H]1CCCN(c2ccccc2)C1=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)C1CCCCC1 ZINC000253404165 569265204 /nfs/dbraw/zinc/26/52/04/569265204.db2.gz GKEKUCXQXDUGBW-LEWJYISDSA-N 1 2 437.544 2.329 50 0 IEAALO COc1ccc2c(C[NH+]3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc(=O)oc2c1 ZINC000013042503 569308226 /nfs/dbraw/zinc/30/82/26/569308226.db2.gz BQHDLCJZQBABLN-QFIPXVFZSA-N 1 2 436.464 2.286 50 0 IEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)COc2ccc(Br)cc2)CC1 ZINC000007951625 569312324 /nfs/dbraw/zinc/31/23/24/569312324.db2.gz LODMHFWWISEWLC-UHFFFAOYSA-N 1 2 426.355 2.277 50 0 IEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)COc2ccc(Br)cc2)CC1 ZINC000007951625 569312326 /nfs/dbraw/zinc/31/23/26/569312326.db2.gz LODMHFWWISEWLC-UHFFFAOYSA-N 1 2 426.355 2.277 50 0 IEAALO CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CC[NH+]([C@H](C)C(=O)N2CCCCC2)CC1 ZINC000078752143 569318911 /nfs/dbraw/zinc/31/89/11/569318911.db2.gz FQMYSZIEQBEXJR-NQIIRXRSSA-N 1 2 446.567 2.125 50 0 IEAALO C[N@@H+]1CCN(C(=O)Nc2cccc(N3CCOC3=O)c2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000079076056 569324753 /nfs/dbraw/zinc/32/47/53/569324753.db2.gz XZARIVRHRJKGDL-KRWDZBQOSA-N 1 2 433.509 2.316 50 0 IEAALO C[N@H+]1CCN(C(=O)Nc2cccc(N3CCOC3=O)c2)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000079076056 569324754 /nfs/dbraw/zinc/32/47/54/569324754.db2.gz XZARIVRHRJKGDL-KRWDZBQOSA-N 1 2 433.509 2.316 50 0 IEAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccc(OCc2ccccc2)cc1 ZINC000095357353 569362165 /nfs/dbraw/zinc/36/21/65/569362165.db2.gz ZDNBLGGFFOPSQL-UHFFFAOYSA-N 1 2 436.556 2.444 50 0 IEAALO CC(=O)[C@@H](NC(=O)CN1CC[NH+](Cc2ccc(OCC(F)(F)F)cc2)CC1)C(C)C ZINC000095405699 569364441 /nfs/dbraw/zinc/36/44/41/569364441.db2.gz ZXFWJKZHOAHKCO-FQEVSTJZSA-N 1 2 429.483 2.475 50 0 IEAALO CNC(=O)Cn1ccc2ccc(NC(=O)C[N@@H+]3CCc4cc(OC)c(OC)cc4C3)cc21 ZINC000095427687 569366186 /nfs/dbraw/zinc/36/61/86/569366186.db2.gz ACXCFYDRFILKIH-UHFFFAOYSA-N 1 2 436.512 2.401 50 0 IEAALO CNC(=O)Cn1ccc2ccc(NC(=O)C[N@H+]3CCc4cc(OC)c(OC)cc4C3)cc21 ZINC000095427687 569366187 /nfs/dbraw/zinc/36/61/87/569366187.db2.gz ACXCFYDRFILKIH-UHFFFAOYSA-N 1 2 436.512 2.401 50 0 IEAALO CN(Cc1cccs1)C(=O)CN1CCC[N@H+](CC(=O)N(C)Cc2cccs2)CC1 ZINC000095450886 569367750 /nfs/dbraw/zinc/36/77/50/569367750.db2.gz NBTLDHZPBIEIGB-UHFFFAOYSA-N 1 2 434.631 2.434 50 0 IEAALO CN(Cc1cccs1)C(=O)CN1CCC[N@@H+](CC(=O)N(C)Cc2cccs2)CC1 ZINC000095450886 569367751 /nfs/dbraw/zinc/36/77/51/569367751.db2.gz NBTLDHZPBIEIGB-UHFFFAOYSA-N 1 2 434.631 2.434 50 0 IEAALO Cc1nc2c3ccc(Br)cc3nn2c(C)c1CC(=O)NCC[NH+]1CCOCC1 ZINC000095475865 569372856 /nfs/dbraw/zinc/37/28/56/569372856.db2.gz VCMOEYRXSCNXBX-UHFFFAOYSA-N 1 2 446.349 2.253 50 0 IEAALO COc1cn(CC(=O)NCC(C)C)c(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)cc1=O ZINC000096115470 569383327 /nfs/dbraw/zinc/38/33/27/569383327.db2.gz QEQPZIHIMIWQRH-UHFFFAOYSA-N 1 2 443.544 2.205 50 0 biogenic IEAALO COc1cn(CC(=O)NCC(C)C)c(C[N@H+]2CCc3cc(OC)c(OC)cc3C2)cc1=O ZINC000096115470 569383329 /nfs/dbraw/zinc/38/33/29/569383329.db2.gz QEQPZIHIMIWQRH-UHFFFAOYSA-N 1 2 443.544 2.205 50 0 biogenic IEAALO O=C(NCCn1ncccc1=O)C1CCN(c2cc(-n3ccc4ccccc43)nc[nH+]2)CC1 ZINC000096124050 569385442 /nfs/dbraw/zinc/38/54/42/569385442.db2.gz BZDCMRSWKOQAAF-UHFFFAOYSA-N 1 2 443.511 2.010 50 0 IEAALO CCCCn1c(=O)[nH]c2c(nsc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1=O ZINC000096396723 569399209 /nfs/dbraw/zinc/39/92/09/569399209.db2.gz DXOGFFRRISDUAF-UHFFFAOYSA-N 1 2 427.530 2.317 50 0 IEAALO O=C(CCNC(=O)c1ccc(Br)cc1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000028623567 569415398 /nfs/dbraw/zinc/41/53/98/569415398.db2.gz GCMZARYFVCCNEW-UHFFFAOYSA-N 1 2 431.334 2.308 50 0 IEAALO O=C(COc1coc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O)N1CCCCC1 ZINC000056949775 569428277 /nfs/dbraw/zinc/42/82/77/569428277.db2.gz APTRTIZNNXGURU-UHFFFAOYSA-N 1 2 429.492 2.492 50 0 IEAALO CCn1c(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952329 569428452 /nfs/dbraw/zinc/42/84/52/569428452.db2.gz OXCBBSIQSIDABH-UHFFFAOYSA-N 1 2 437.331 2.072 50 0 IEAALO CCCCn1c(N2CC[NH+](Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952397 569428486 /nfs/dbraw/zinc/42/84/86/569428486.db2.gz UDVVBIAUHQNQOM-UHFFFAOYSA-N 1 2 430.940 2.199 50 0 IEAALO Cc1ccc(Br)cc1S(=O)(=O)N1CCC[N@@H+](CC(=O)NC(C)(C)C)CC1 ZINC000029384376 569430097 /nfs/dbraw/zinc/43/00/97/569430097.db2.gz VWMRPLMCGKDJHB-UHFFFAOYSA-N 1 2 446.411 2.369 50 0 IEAALO Cc1ccc(Br)cc1S(=O)(=O)N1CCC[N@H+](CC(=O)NC(C)(C)C)CC1 ZINC000029384376 569430095 /nfs/dbraw/zinc/43/00/95/569430095.db2.gz VWMRPLMCGKDJHB-UHFFFAOYSA-N 1 2 446.411 2.369 50 0 IEAALO O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](CN2C(=O)NC3(CCCCC3)C2=O)CC1 ZINC000057273690 569430409 /nfs/dbraw/zinc/43/04/09/569430409.db2.gz VEZBZTFOZICQBX-UHFFFAOYSA-N 1 2 428.489 2.278 50 0 IEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3OC)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414253 569433744 /nfs/dbraw/zinc/43/37/44/569433744.db2.gz BZBJAFXIUGNIEQ-JOCHJYFZSA-N 1 2 436.512 2.298 50 0 IEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414597 569433981 /nfs/dbraw/zinc/43/39/81/569433981.db2.gz MTOLFLRLXJNOFD-JOCHJYFZSA-N 1 2 436.512 2.298 50 0 IEAALO CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)N2CCC(n3cc[nH+]c3)CC2)c1 ZINC000058166264 569449454 /nfs/dbraw/zinc/44/94/54/569449454.db2.gz QPGFBZCHJSLLIU-UHFFFAOYSA-N 1 2 448.364 2.075 50 0 IEAALO COc1c2c(c(NC(=O)c3nn(-c4ccccc4)ccc3=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124525 569460449 /nfs/dbraw/zinc/46/04/49/569460449.db2.gz KMKBILPQDFHLPI-UHFFFAOYSA-N 1 2 434.452 2.210 50 0 biogenic IEAALO COc1c2c(c(NC(=O)c3nn(-c4ccccc4)ccc3=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124525 569460450 /nfs/dbraw/zinc/46/04/50/569460450.db2.gz KMKBILPQDFHLPI-UHFFFAOYSA-N 1 2 434.452 2.210 50 0 biogenic IEAALO O=C(c1csc(-c2ccccc2)n1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000038488364 569463013 /nfs/dbraw/zinc/46/30/13/569463013.db2.gz NNCNWEFQIKZXOB-UHFFFAOYSA-N 1 2 436.541 2.399 50 0 IEAALO O=C(c1csc(-c2ccccc2)n1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000038488364 569463014 /nfs/dbraw/zinc/46/30/14/569463014.db2.gz NNCNWEFQIKZXOB-UHFFFAOYSA-N 1 2 436.541 2.399 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3cccc(Cl)c3)C2C(=O)OC)CC1 ZINC000067285557 569466805 /nfs/dbraw/zinc/46/68/05/569466805.db2.gz VUXWSNYPOWTUBR-SFHVURJKSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@H](c3cccc(Cl)c3)NC(=O)N2)CC1 ZINC000067285557 569466806 /nfs/dbraw/zinc/46/68/06/569466806.db2.gz VUXWSNYPOWTUBR-SFHVURJKSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287242 569467094 /nfs/dbraw/zinc/46/70/94/569467094.db2.gz WYRYXHDAAKEPEG-IBGZPJMESA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000067287302 569467217 /nfs/dbraw/zinc/46/72/17/569467217.db2.gz LOVPEBNLJHSXOD-GOSISDBHSA-N 1 2 435.908 2.350 50 0 IEAALO COc1ccc(S(=O)(=O)c2cnc(N3CC[NH+](C(C)C)CC3)nc2N)cc1Cl ZINC000067336081 569468875 /nfs/dbraw/zinc/46/88/75/569468875.db2.gz OJPNTCXIJKMQFF-UHFFFAOYSA-N 1 2 425.942 2.084 50 0 IEAALO COc1ccc(OC)c([C@H]2CCC[N@@H+]2CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c1 ZINC000008705498 569470432 /nfs/dbraw/zinc/47/04/32/569470432.db2.gz YFNKRXQTDUCGOT-AWVSAENJSA-N 1 2 444.532 2.373 50 0 IEAALO COc1ccc(OC)c([C@H]2CCC[N@H+]2CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c1 ZINC000008705498 569470433 /nfs/dbraw/zinc/47/04/33/569470433.db2.gz YFNKRXQTDUCGOT-AWVSAENJSA-N 1 2 444.532 2.373 50 0 IEAALO O=C(CC[N@@H+]1CCO[C@H](c2ccc(Cl)cc2)C1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000040154715 569493840 /nfs/dbraw/zinc/49/38/40/569493840.db2.gz HRMCFXKERDZAAO-KRWDZBQOSA-N 1 2 434.924 2.389 50 0 IEAALO O=C(CC[N@H+]1CCO[C@H](c2ccc(Cl)cc2)C1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000040154715 569493841 /nfs/dbraw/zinc/49/38/41/569493841.db2.gz HRMCFXKERDZAAO-KRWDZBQOSA-N 1 2 434.924 2.389 50 0 IEAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000009056325 569499047 /nfs/dbraw/zinc/49/90/47/569499047.db2.gz XYTUSIQFRXGMNM-GOSISDBHSA-N 1 2 444.582 2.440 50 0 IEAALO NS(=O)(=O)c1ccc(CCNC(=O)C[N@H+]2CCC[C@@H]2c2nc3ccccc3s2)cc1 ZINC000009056325 569499048 /nfs/dbraw/zinc/49/90/48/569499048.db2.gz XYTUSIQFRXGMNM-GOSISDBHSA-N 1 2 444.582 2.440 50 0 IEAALO O=C(NCCCn1cc[nH+]c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 ZINC000009130003 569505888 /nfs/dbraw/zinc/50/58/88/569505888.db2.gz TTZBJATVALAXOS-SFHVURJKSA-N 1 2 430.555 2.267 50 0 IEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(O)[nH]c(=O)n(CCc2ccccc2)c1=O ZINC000009334867 569523250 /nfs/dbraw/zinc/52/32/50/569523250.db2.gz ODRKDSFEGZQUNL-OAQYLSRUSA-N 1 2 432.480 2.210 50 0 biogenic IEAALO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(CCc2ccccc2)c1O ZINC000009334867 569523251 /nfs/dbraw/zinc/52/32/51/569523251.db2.gz ODRKDSFEGZQUNL-OAQYLSRUSA-N 1 2 432.480 2.210 50 0 biogenic IEAALO C[C@@H](NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009378134 569527576 /nfs/dbraw/zinc/52/75/76/569527576.db2.gz GLFGCYACNIWWKU-GOSISDBHSA-N 1 2 429.480 2.121 50 0 IEAALO C[C@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009913908 569573348 /nfs/dbraw/zinc/57/33/48/569573348.db2.gz FVNRXMVEVUZIEI-GFCCVEGCSA-N 1 2 444.513 2.253 50 0 IEAALO CC[N@H+](CCCNC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1 ZINC000009920210 569573473 /nfs/dbraw/zinc/57/34/73/569573473.db2.gz LHIOQLDRPLKUIU-UHFFFAOYSA-N 1 2 429.517 2.475 50 0 IEAALO CC[N@@H+](CCCNC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1)c1ccccc1 ZINC000009920210 569573474 /nfs/dbraw/zinc/57/34/74/569573474.db2.gz LHIOQLDRPLKUIU-UHFFFAOYSA-N 1 2 429.517 2.475 50 0 IEAALO O=C(/C=C\c1ccc(I)o1)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000096297768 132225644 /nfs/dbraw/zinc/22/56/44/132225644.db2.gz ZIBPOVPPGWPSNW-UTCJRWHESA-N 1 2 439.253 2.445 50 0 IEAALO C[N@H+](CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccccc1N1CCCCC1 ZINC000009157375 132227166 /nfs/dbraw/zinc/22/71/66/132227166.db2.gz GHPJASBANOABBS-UHFFFAOYSA-N 1 2 427.549 2.395 50 0 IEAALO C[N@@H+](CC(=O)NN1C(=O)NC2(CCCCC2)C1=O)Cc1ccccc1N1CCCCC1 ZINC000009157375 132227168 /nfs/dbraw/zinc/22/71/68/132227168.db2.gz GHPJASBANOABBS-UHFFFAOYSA-N 1 2 427.549 2.395 50 0 IEAALO Cn1c2ccccc2nc1-n1ncc(N2CC[NH+](C[C@H]3CCCO3)CC2)c(Cl)c1=O ZINC000008973191 132299291 /nfs/dbraw/zinc/29/92/91/132299291.db2.gz YFBXUUIQZILRMH-OAHLLOKOSA-N 1 2 428.924 2.074 50 0 IEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000010719897 132336362 /nfs/dbraw/zinc/33/63/62/132336362.db2.gz IJDPQOFBTYVRIC-LJQANCHMSA-N 1 2 426.492 2.226 50 0 IEAALO O=C(/C=C/c1ccccc1)N1CCC(C(=O)NCc2ccc(N3CCOCC3)[nH+]c2)CC1 ZINC000011129759 132337455 /nfs/dbraw/zinc/33/74/55/132337455.db2.gz OEIOYAJRCQZANX-VQHVLOKHSA-N 1 2 434.540 2.486 50 0 IEAALO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000035877135 518706000 /nfs/dbraw/zinc/70/60/00/518706000.db2.gz DDRMJOXRZHIKBO-GXNBUGAJSA-N 1 2 432.318 2.474 50 0 IEAALO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000035877135 518706007 /nfs/dbraw/zinc/70/60/07/518706007.db2.gz DDRMJOXRZHIKBO-GXNBUGAJSA-N 1 2 432.318 2.474 50 0 IEAALO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CN(C(=O)Cc2cccc(F)c2)CCO3)CC1 ZINC000015007012 519585291 /nfs/dbraw/zinc/58/52/91/519585291.db2.gz SZGBLFMDOBCQQY-UHFFFAOYSA-N 1 2 425.504 2.454 50 0 IEAALO CC(=O)N1C[C@@H](C)Oc2ccc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000020923012 519634740 /nfs/dbraw/zinc/63/47/40/519634740.db2.gz AQUOQPIQBYESIM-QGZVFWFLSA-N 1 2 429.542 2.327 50 0 IEAALO CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCC[NH+]1CCOCC1 ZINC000020568049 519840569 /nfs/dbraw/zinc/84/05/69/519840569.db2.gz WUBSBMFNPMPPDR-UHFFFAOYSA-N 1 2 443.569 2.434 50 0 IEAALO CCN(CC)C(=O)C[NH+]1CCN(C(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)CC1 ZINC000035271318 520483179 /nfs/dbraw/zinc/48/31/79/520483179.db2.gz DJDZMMWIHATRJW-QGZVFWFLSA-N 1 2 438.981 2.156 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(C)cc3)C2C(=O)OCC)CC1 ZINC000020560200 520507914 /nfs/dbraw/zinc/50/79/14/520507914.db2.gz FWLVYDWVDRHVLE-HXUWFJFHSA-N 1 2 429.517 2.441 50 0 IEAALO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@]21c2cc(Br)ccc2NC1=O ZINC000035374998 520562808 /nfs/dbraw/zinc/56/28/08/520562808.db2.gz BXVDQRDBKKLZOL-IHSNIMORSA-N 1 2 432.318 2.476 50 0 IEAALO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@]21c2cc(Br)ccc2NC1=O ZINC000035374998 520562813 /nfs/dbraw/zinc/56/28/13/520562813.db2.gz BXVDQRDBKKLZOL-IHSNIMORSA-N 1 2 432.318 2.476 50 0 IEAALO CC[NH+]1CCN(C(=O)[C@H](C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)CC1 ZINC000024601936 521668792 /nfs/dbraw/zinc/66/87/92/521668792.db2.gz NCXJDCVHYHHWPV-LBPRGKRZSA-N 1 2 430.456 2.206 50 0 IEAALO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@@H+](Cc1cn(C)nc1C)CC2 ZINC000020451616 522018553 /nfs/dbraw/zinc/01/85/53/522018553.db2.gz CPRBYCQVYCPQJP-MRXNPFEDSA-N 1 2 439.516 2.041 50 0 IEAALO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@H+](Cc1cn(C)nc1C)CC2 ZINC000020451616 522018561 /nfs/dbraw/zinc/01/85/61/522018561.db2.gz CPRBYCQVYCPQJP-MRXNPFEDSA-N 1 2 439.516 2.041 50 0 IEAALO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@@H+](Cc1cn(C)nc1C)CC2 ZINC000020451614 522019085 /nfs/dbraw/zinc/01/90/85/522019085.db2.gz CPRBYCQVYCPQJP-INIZCTEOSA-N 1 2 439.516 2.041 50 0 IEAALO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@H+](Cc1cn(C)nc1C)CC2 ZINC000020451614 522019096 /nfs/dbraw/zinc/01/90/96/522019096.db2.gz CPRBYCQVYCPQJP-INIZCTEOSA-N 1 2 439.516 2.041 50 0 IEAALO COCCn1c(C)cc(O)c([C@@H](c2ccccn2)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697848 522064716 /nfs/dbraw/zinc/06/47/16/522064716.db2.gz BUCGNBIUQDIBBV-HSZRJFAPSA-N 1 2 435.528 2.210 50 0 IEAALO COCCn1c(CN(C)Cc2c(C)[nH+]c3ccccn32)cnc1S(=O)(=O)CC1CC1 ZINC000012316902 522067515 /nfs/dbraw/zinc/06/75/15/522067515.db2.gz UWHPDIYVCUYUMJ-UHFFFAOYSA-N 1 2 431.562 2.301 50 0 IEAALO COCCn1c(C[N@@H+]2CCCC[C@@H]2CCn2cccn2)cnc1S(=O)(=O)CC1CC1 ZINC000012307178 522067753 /nfs/dbraw/zinc/06/77/53/522067753.db2.gz WQAXBFPIANERCQ-LJQANCHMSA-N 1 2 435.594 2.355 50 0 IEAALO COCCn1c(C[N@H+]2CCCC[C@@H]2CCn2cccn2)cnc1S(=O)(=O)CC1CC1 ZINC000012307178 522067768 /nfs/dbraw/zinc/06/77/68/522067768.db2.gz WQAXBFPIANERCQ-LJQANCHMSA-N 1 2 435.594 2.355 50 0 IEAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Cc1ccsc1 ZINC000021584022 522439167 /nfs/dbraw/zinc/43/91/67/522439167.db2.gz GLXQTGXZPPABKM-UHFFFAOYSA-N 1 2 434.008 2.428 50 0 IEAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Cc1ccsc1 ZINC000021584022 522439181 /nfs/dbraw/zinc/43/91/81/522439181.db2.gz GLXQTGXZPPABKM-UHFFFAOYSA-N 1 2 434.008 2.428 50 0 IEAALO CCc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](CC)CC3)ccc2Cl)s1 ZINC000036021669 522776137 /nfs/dbraw/zinc/77/61/37/522776137.db2.gz HLCPBDOGERPHKY-UHFFFAOYSA-N 1 2 443.982 2.332 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@H+](Cc1cc(=O)n(C)c(=O)n1C)CC2 ZINC000022405955 523042710 /nfs/dbraw/zinc/04/27/10/523042710.db2.gz WLMHBWRCOUKJLL-NRFANRHFSA-N 1 2 427.526 2.310 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1cccs1)[N@@H+](Cc1cc(=O)n(C)c(=O)n1C)CC2 ZINC000022405955 523042723 /nfs/dbraw/zinc/04/27/23/523042723.db2.gz WLMHBWRCOUKJLL-NRFANRHFSA-N 1 2 427.526 2.310 50 0 IEAALO COc1ccc(C[N@H+](C[C@@H](O)COc2ccccc2OC)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000020718664 524013708 /nfs/dbraw/zinc/01/37/08/524013708.db2.gz FKTFMWJUZDFPSK-RTBURBONSA-N 1 2 435.542 2.133 50 0 IEAALO COc1ccc(C[N@@H+](C[C@@H](O)COc2ccccc2OC)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000020718664 524013712 /nfs/dbraw/zinc/01/37/12/524013712.db2.gz FKTFMWJUZDFPSK-RTBURBONSA-N 1 2 435.542 2.133 50 0 IEAALO COc1ccc(C[N@H+](C[C@H](O)COc2ccccc2OC)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000020718668 524013776 /nfs/dbraw/zinc/01/37/76/524013776.db2.gz FKTFMWJUZDFPSK-MOPGFXCFSA-N 1 2 435.542 2.133 50 0 IEAALO COc1ccc(C[N@@H+](C[C@H](O)COc2ccccc2OC)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000020718668 524013778 /nfs/dbraw/zinc/01/37/78/524013778.db2.gz FKTFMWJUZDFPSK-MOPGFXCFSA-N 1 2 435.542 2.133 50 0 IEAALO COc1ccccc1-n1cc(CNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(C)cc2)cn1 ZINC000011874648 524304822 /nfs/dbraw/zinc/30/48/22/524304822.db2.gz FCDLMUSLTAZVJU-QFIPXVFZSA-N 1 2 447.539 2.196 50 0 IEAALO COc1ccccc1-n1cc(CNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(C)cc2)cn1 ZINC000011874648 524304832 /nfs/dbraw/zinc/30/48/32/524304832.db2.gz FCDLMUSLTAZVJU-QFIPXVFZSA-N 1 2 447.539 2.196 50 0 IEAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nnc(-c3ccccc3)o2)cc1 ZINC000012207931 524460386 /nfs/dbraw/zinc/46/03/86/524460386.db2.gz NVYIVDAGLBSXNZ-HXUWFJFHSA-N 1 2 433.512 2.394 50 0 IEAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nnc(-c3ccccc3)o2)cc1 ZINC000012207931 524460396 /nfs/dbraw/zinc/46/03/96/524460396.db2.gz NVYIVDAGLBSXNZ-HXUWFJFHSA-N 1 2 433.512 2.394 50 0 IEAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nnc(-c3ccccc3)o2)cc1 ZINC000012207926 524461258 /nfs/dbraw/zinc/46/12/58/524461258.db2.gz NVYIVDAGLBSXNZ-FQEVSTJZSA-N 1 2 433.512 2.394 50 0 IEAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nnc(-c3ccccc3)o2)cc1 ZINC000012207926 524461264 /nfs/dbraw/zinc/46/12/64/524461264.db2.gz 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CCCCN1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O ZINC000248207908 556676134 /nfs/dbraw/zinc/67/61/34/556676134.db2.gz BXVDQRDBKKLZOL-QCBUCWTNSA-N 1 2 432.318 2.476 50 0 IEAALO CCCCN1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O ZINC000248207908 556676138 /nfs/dbraw/zinc/67/61/38/556676138.db2.gz BXVDQRDBKKLZOL-QCBUCWTNSA-N 1 2 432.318 2.476 50 0 IEAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000018156306 556685293 /nfs/dbraw/zinc/68/52/93/556685293.db2.gz NMQFHBLMVOAWQI-SFTDATJTSA-N 1 2 436.512 2.224 50 0 IEAALO O=C(NCC[NH+]1CCOCC1)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1 ZINC000019219943 556714367 /nfs/dbraw/zinc/71/43/67/556714367.db2.gz XWUHFZAXPSGGCT-UHFFFAOYSA-N 1 2 436.491 2.408 50 0 IEAALO Cc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCC[N@H+]3Cc3cccs3)CC2)c(C)c1 ZINC000055358378 556740469 /nfs/dbraw/zinc/74/04/69/556740469.db2.gz AHKLWAMVTLAFJB-NRFANRHFSA-N 1 2 426.586 2.404 50 0 IEAALO Cc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCC[N@@H+]3Cc3cccs3)CC2)c(C)c1 ZINC000055358378 556740472 /nfs/dbraw/zinc/74/04/72/556740472.db2.gz AHKLWAMVTLAFJB-NRFANRHFSA-N 1 2 426.586 2.404 50 0 IEAALO Cc1cc2[nH+]cn(C[C@@H](O)CNC(=O)CN3C(=S)N=NC3c3cccs3)c2cc1C ZINC000058063337 556756210 /nfs/dbraw/zinc/75/62/10/556756210.db2.gz VEQLOIYHUVEICJ-AWEZNQCLSA-N 1 2 442.570 2.439 50 0 IEAALO COc1cccc(N2CC[NH+](CC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)CC2)c1 ZINC000058135627 556760553 /nfs/dbraw/zinc/76/05/53/556760553.db2.gz GDRSQFLDHBMQBK-UHFFFAOYSA-N 1 2 446.573 2.015 50 0 IEAALO CC[N@@H+](Cc1nc2ccccc2c(=O)[nH]1)C[C@@H](O)COc1ccc(C(C)=O)cc1OC ZINC000058140033 556761134 /nfs/dbraw/zinc/76/11/34/556761134.db2.gz HJMSCMWFFNWLIA-QGZVFWFLSA-N 1 2 425.485 2.396 50 0 IEAALO CC[N@H+](Cc1nc2ccccc2c(=O)[nH]1)C[C@@H](O)COc1ccc(C(C)=O)cc1OC ZINC000058140033 556761138 /nfs/dbraw/zinc/76/11/38/556761138.db2.gz HJMSCMWFFNWLIA-QGZVFWFLSA-N 1 2 425.485 2.396 50 0 IEAALO CCCn1c(N)c(C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)c(=O)[nH]c1=O ZINC000058166916 556767013 /nfs/dbraw/zinc/76/70/13/556767013.db2.gz HRDPTTSDFKUSIY-UHFFFAOYSA-N 1 2 427.530 2.201 50 0 IEAALO CC(=O)[C@@H]1CC(C(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)=NN1c1ccccc1 ZINC000058226979 556773689 /nfs/dbraw/zinc/77/36/89/556773689.db2.gz OLORSWYTHAIHNZ-QHCPKHFHSA-N 1 2 447.539 2.430 50 0 IEAALO O=C(NCCc1[nH+]ccn1C(F)F)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000058323690 556780668 /nfs/dbraw/zinc/78/06/68/556780668.db2.gz LCOLGUYSSJSGFZ-UHFFFAOYSA-N 1 2 448.442 2.316 50 0 IEAALO CCOc1ccc(N2C(=O)C[C@@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000019533468 556793280 /nfs/dbraw/zinc/79/32/80/556793280.db2.gz RYGPORMCQXVVLM-HXUWFJFHSA-N 1 2 437.496 2.264 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(OC)cc3)C2C(=O)OCC)CC1 ZINC000019538626 556794338 /nfs/dbraw/zinc/79/43/38/556794338.db2.gz XFLRGTIXJQGMCQ-HXUWFJFHSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000019538626 556794342 /nfs/dbraw/zinc/79/43/42/556794342.db2.gz XFLRGTIXJQGMCQ-HXUWFJFHSA-N 1 2 445.516 2.141 50 0 IEAALO Cn1ccnc1[C@](O)(CCNC(=O)N1CC[NH+](Cc2cccs2)CC1)C(F)(F)F ZINC000059300778 556797321 /nfs/dbraw/zinc/79/73/21/556797321.db2.gz KKMNSMOFZKGBHA-QGZVFWFLSA-N 1 2 431.484 2.149 50 0 IEAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996645 556838806 /nfs/dbraw/zinc/83/88/06/556838806.db2.gz GQKOWRFMNSAMEN-UHFFFAOYSA-N 1 2 444.557 2.300 50 0 IEAALO COc1ccc(NC(=O)C[C@@H]2C(=O)N(CC[NH+]3CCOCC3)c3nc4ccccc4n32)cc1 ZINC000019817460 556920244 /nfs/dbraw/zinc/92/02/44/556920244.db2.gz MQOLPCZQINYPQO-OAQYLSRUSA-N 1 2 449.511 2.294 50 0 IEAALO O=C(NCCC[NH+]1CCOCC1)c1cc2c(n(-c3ccc(Cl)cc3)c1=O)CCCC2=O ZINC000019857915 556931784 /nfs/dbraw/zinc/93/17/84/556931784.db2.gz OPIGRGCCXNYYEO-UHFFFAOYSA-N 1 2 443.931 2.462 50 0 IEAALO Cc1ccc(OCC(=O)NCC[NH+]2CCN(C(=O)COc3ccc(C)cc3)CC2)cc1 ZINC000019890585 556939268 /nfs/dbraw/zinc/93/92/68/556939268.db2.gz RYAQVLNLOKWRTO-UHFFFAOYSA-N 1 2 425.529 2.022 50 0 IEAALO COc1ccc(N2C[C@H](C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)CC2=O)cc1 ZINC000019928779 556946561 /nfs/dbraw/zinc/94/65/61/556946561.db2.gz VSUAXJQRJKSTJA-GOSISDBHSA-N 1 2 437.496 2.121 50 0 IEAALO COc1cccc(N(CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)S(C)(=O)=O)c1 ZINC000019938165 556952106 /nfs/dbraw/zinc/95/21/06/556952106.db2.gz DWOMYJGXLYHSHL-JXMROGBWSA-N 1 2 443.569 2.319 50 0 IEAALO COc1ccc(Cl)cc1S(=O)(=O)N1CCC[N@@H+]([C@@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097086842 556982959 /nfs/dbraw/zinc/98/29/59/556982959.db2.gz CBKFNUIIULOYIC-QGZVFWFLSA-N 1 2 441.981 2.056 50 0 IEAALO COc1ccc(Cl)cc1S(=O)(=O)N1CCC[N@H+]([C@@H]2CCN(CC3CC3)C2=O)CC1 ZINC000097086842 556982962 /nfs/dbraw/zinc/98/29/62/556982962.db2.gz CBKFNUIIULOYIC-QGZVFWFLSA-N 1 2 441.981 2.056 50 0 IEAALO COc1cccc(S(=O)(=O)N2CCC[N@@H+]([C@@H]3CCN(Cc4ccccc4)C3=O)CC2)c1 ZINC000097111992 556990318 /nfs/dbraw/zinc/99/03/18/556990318.db2.gz IQNLTMMZIUEWQB-JOCHJYFZSA-N 1 2 443.569 2.193 50 0 IEAALO COc1cccc(S(=O)(=O)N2CCC[N@H+]([C@@H]3CCN(Cc4ccccc4)C3=O)CC2)c1 ZINC000097111992 556990320 /nfs/dbraw/zinc/99/03/20/556990320.db2.gz IQNLTMMZIUEWQB-JOCHJYFZSA-N 1 2 443.569 2.193 50 0 IEAALO O=c1cc(C[NH+]2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)nc2ccccn12 ZINC000022921952 557047734 /nfs/dbraw/zinc/04/77/34/557047734.db2.gz FLZBWSBTDZMIIQ-UHFFFAOYSA-N 1 2 433.541 2.186 50 0 IEAALO Cc1oc(C(=O)N2CC[NH+](CCOc3ccccc3)CC2)cc1S(=O)(=O)N1CCCC1 ZINC000048260680 557049292 /nfs/dbraw/zinc/04/92/92/557049292.db2.gz GUTSHIOSJVHESR-UHFFFAOYSA-N 1 2 447.557 2.209 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN([C@H](C)C(=O)Nc3sccc3C(N)=O)CC2)c1 ZINC000022932454 557050586 /nfs/dbraw/zinc/05/05/86/557050586.db2.gz MEIIEJGUHYZAEO-CQSZACIVSA-N 1 2 432.546 2.009 50 0 IEAALO CN(C)C(=O)C[NH+]1CCN(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022934183 557051577 /nfs/dbraw/zinc/05/15/77/557051577.db2.gz ZNPANFVZDBHSIS-QHCPKHFHSA-N 1 2 428.964 2.251 50 0 IEAALO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1ccc(F)cc1F ZINC000022964831 557054835 /nfs/dbraw/zinc/05/48/35/557054835.db2.gz ZRXNOZHPWFJZOI-UHFFFAOYSA-N 1 2 441.475 2.069 50 0 IEAALO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Cc1ccc(F)cc1F ZINC000022964831 557054837 /nfs/dbraw/zinc/05/48/37/557054837.db2.gz ZRXNOZHPWFJZOI-UHFFFAOYSA-N 1 2 441.475 2.069 50 0 IEAALO O=S(=O)(NCc1cc[nH+]c(N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCCC1 ZINC000048274880 557056076 /nfs/dbraw/zinc/05/60/76/557056076.db2.gz FTYLYTJYDWYBAM-UHFFFAOYSA-N 1 2 433.553 2.368 50 0 IEAALO COc1ccc(C(NC(=O)C[N@@H+]2CCC[C@H]2C(=O)N(C)C)c2ccc(OC)cc2)cc1 ZINC000048340319 557070580 /nfs/dbraw/zinc/07/05/80/557070580.db2.gz UREMQPRZRULTDS-NRFANRHFSA-N 1 2 425.529 2.462 50 0 IEAALO COc1ccc(C(NC(=O)C[N@H+]2CCC[C@H]2C(=O)N(C)C)c2ccc(OC)cc2)cc1 ZINC000048340319 557070584 /nfs/dbraw/zinc/07/05/84/557070584.db2.gz UREMQPRZRULTDS-NRFANRHFSA-N 1 2 425.529 2.462 50 0 IEAALO O=C(c1cn(C[C@H]2COc3ccccc3O2)nn1)N1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000023339165 557085572 /nfs/dbraw/zinc/08/55/72/557085572.db2.gz ZBZGBYSNXGATFW-IBGZPJMESA-N 1 2 437.475 2.215 50 0 IEAALO O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1CC[NH+](C[C@@H](O)c2cccs2)CC1 ZINC000049031443 557089677 /nfs/dbraw/zinc/08/96/77/557089677.db2.gz NIJFUDLVBQATGP-QGZVFWFLSA-N 1 2 426.498 2.358 50 0 IEAALO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc(F)cc1 ZINC000023411666 557091824 /nfs/dbraw/zinc/09/18/24/557091824.db2.gz NJVFQSXOJXRRGJ-HXUWFJFHSA-N 1 2 437.475 2.424 50 0 IEAALO CC1CCN(c2cc(-n3cnc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c3)ncn2)CC1 ZINC000049411199 557106135 /nfs/dbraw/zinc/10/61/35/557106135.db2.gz WIUOLWDJVQWCRO-UHFFFAOYSA-N 1 2 432.532 2.256 50 0 IEAALO Cc1cccc(N2CCN(C(=O)c3cn(-c4cc(N5CCSCC5)[nH+]cn4)cn3)CC2)c1 ZINC000049411320 557106422 /nfs/dbraw/zinc/10/64/22/557106422.db2.gz WIDRYERRMIAXOH-UHFFFAOYSA-N 1 2 449.584 2.486 50 0 IEAALO Cc1ccc(N2CCN(C(=O)c3cn(-c4cc(N5CCSCC5)[nH+]cn4)cn3)CC2)cc1 ZINC000049411326 557106440 /nfs/dbraw/zinc/10/64/40/557106440.db2.gz VAFJYMCOSFZEPC-UHFFFAOYSA-N 1 2 449.584 2.486 50 0 IEAALO CCOc1ccccc1NC(=O)C[NH+]1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1 ZINC000585148488 557109480 /nfs/dbraw/zinc/10/94/80/557109480.db2.gz JTHZUWAPNVWRGH-UHFFFAOYSA-N 1 2 442.438 2.315 50 0 IEAALO O=C(CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)o1)N1CCC2(CC1)OCCO2 ZINC000049448219 557109595 /nfs/dbraw/zinc/10/95/95/557109595.db2.gz WHKONPWFRKBMEX-UHFFFAOYSA-N 1 2 429.502 2.189 50 0 IEAALO O=C(NCc1cn2ccccc2[nH+]1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 ZINC000023754437 557114233 /nfs/dbraw/zinc/11/42/33/557114233.db2.gz FXIIGFOEVFZNSU-UHFFFAOYSA-N 1 2 444.421 2.324 50 0 IEAALO CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCC[NH+]3CCOCC3)ccc2C)cc1 ZINC000025139994 557196487 /nfs/dbraw/zinc/19/64/87/557196487.db2.gz HYQHVYFBLISYQK-UHFFFAOYSA-N 1 2 447.557 2.257 50 0 IEAALO CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCC[NH+]2CCOCC2)ccc1Cl ZINC000025515359 557212720 /nfs/dbraw/zinc/21/27/20/557212720.db2.gz ZNWQPEGHKBGBCN-UHFFFAOYSA-N 1 2 437.949 2.227 50 0 IEAALO O=C(NCc1ccccc1)NC1(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)CCCC1 ZINC000025759720 557224603 /nfs/dbraw/zinc/22/46/03/557224603.db2.gz VWBYPMVXHQTCMB-UHFFFAOYSA-N 1 2 437.544 2.347 50 0 IEAALO O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]21)NCC[NH+]1CCOCC1 ZINC000604405132 557248719 /nfs/dbraw/zinc/24/87/19/557248719.db2.gz KSZKNYXUTKEMIY-HSZRJFAPSA-N 1 2 448.523 2.030 50 0 biogenic IEAALO COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604405309 557248924 /nfs/dbraw/zinc/24/89/24/557248924.db2.gz YSROWBBGXAUAFH-INIZCTEOSA-N 1 2 425.441 2.252 50 0 biogenic IEAALO COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604405309 557248925 /nfs/dbraw/zinc/24/89/25/557248925.db2.gz YSROWBBGXAUAFH-INIZCTEOSA-N 1 2 425.441 2.252 50 0 biogenic IEAALO C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000026935515 557251714 /nfs/dbraw/zinc/25/17/14/557251714.db2.gz OFCSHYBOLSXDHQ-KRWDZBQOSA-N 1 2 425.485 2.374 50 0 IEAALO CCOc1ccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 ZINC000100365528 557258997 /nfs/dbraw/zinc/25/89/97/557258997.db2.gz RYGPORMCQXVVLM-FQEVSTJZSA-N 1 2 437.496 2.264 50 0 IEAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000100632988 557267026 /nfs/dbraw/zinc/26/70/26/557267026.db2.gz PVBLPRXVSAMWFM-HXUWFJFHSA-N 1 2 425.460 2.457 50 0 IEAALO O=c1n2ccccc2nn1CC[NH+]1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000032777990 557315920 /nfs/dbraw/zinc/31/59/20/557315920.db2.gz WFYWWRNTWMRZJR-UHFFFAOYSA-N 1 2 426.830 2.385 50 0 IEAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c(OC)c1 ZINC000014199712 557317095 /nfs/dbraw/zinc/31/70/95/557317095.db2.gz MRWWQBNIVRODLZ-FQEVSTJZSA-N 1 2 445.541 2.077 50 0 IEAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c(OC)c1 ZINC000014199712 557317098 /nfs/dbraw/zinc/31/70/98/557317098.db2.gz MRWWQBNIVRODLZ-FQEVSTJZSA-N 1 2 445.541 2.077 50 0 IEAALO 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COCCOCCOc1ccc(C[NH+]2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1 ZINC000170607369 569144244 /nfs/dbraw/zinc/14/42/44/569144244.db2.gz LQPNRPJEKZMWCV-FGZHOGPDSA-N 1 2 447.620 2.351 50 0 IEAALO COCCOCCOc1ccc(CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)cc1 ZINC000170607369 569144247 /nfs/dbraw/zinc/14/42/47/569144247.db2.gz LQPNRPJEKZMWCV-FGZHOGPDSA-N 1 2 447.620 2.351 50 0 IEAALO CCOC(=O)c1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3[NH2+]CCc4c5ccccc5[nH]c43)c2O)cc1 ZINC000016977550 569168938 /nfs/dbraw/zinc/16/89/38/569168938.db2.gz WQMWDRSNVHNKGO-FQEVSTJZSA-N 1 2 446.463 2.125 50 0 biogenic IEAALO CC(C)(C)CNC(=O)CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1 ZINC000252479715 569186234 /nfs/dbraw/zinc/18/62/34/569186234.db2.gz BKVUSCWINSRSOP-UHFFFAOYSA-N 1 2 436.556 2.216 50 0 IEAALO COc1ccc(N2C(=O)N[C@H](CC(=O)N[C@H](c3[nH+]ccn3C)c3ccccc3)C2=O)cc1 ZINC000252509933 569188503 /nfs/dbraw/zinc/18/85/03/569188503.db2.gz YYTSFLYMBRINAV-QUCCMNQESA-N 1 2 433.468 2.354 50 0 IEAALO 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ZINC000253415396 569266254 /nfs/dbraw/zinc/26/62/54/569266254.db2.gz KQHQPUZIEUDONH-MRXNPFEDSA-N 1 2 427.473 2.180 50 0 IEAALO C[N@@H+]1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000079074202 569324719 /nfs/dbraw/zinc/32/47/19/569324719.db2.gz OMMWXTGNNMPMSE-MOPGFXCFSA-N 1 2 446.548 2.085 50 0 IEAALO C[N@H+]1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000079074202 569324720 /nfs/dbraw/zinc/32/47/20/569324720.db2.gz OMMWXTGNNMPMSE-MOPGFXCFSA-N 1 2 446.548 2.085 50 0 IEAALO CNC(=O)c1ccc(C(=O)N2CC[NH+](Cc3ccc(OCC(F)(F)F)cc3)CC2)cn1 ZINC000095401027 569364037 /nfs/dbraw/zinc/36/40/37/569364037.db2.gz XDDJIADNDNKQBQ-UHFFFAOYSA-N 1 2 436.434 2.340 50 0 IEAALO COc1ccc(CNC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1 ZINC000021089560 569376100 /nfs/dbraw/zinc/37/61/00/569376100.db2.gz OUWLJLRNXJSHAU-UHFFFAOYSA-N 1 2 434.540 2.339 50 0 biogenic IEAALO C[N@H+](Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1)C1CCN(S(C)(=O)=O)CC1 ZINC000095965756 569377205 /nfs/dbraw/zinc/37/72/05/569377205.db2.gz BOMOXACGLVAHJV-UHFFFAOYSA-N 1 2 443.616 2.069 50 0 IEAALO C[N@@H+](Cc1csc(-c2ccc(S(C)(=O)=O)cc2)n1)C1CCN(S(C)(=O)=O)CC1 ZINC000095965756 569377206 /nfs/dbraw/zinc/37/72/06/569377206.db2.gz BOMOXACGLVAHJV-UHFFFAOYSA-N 1 2 443.616 2.069 50 0 IEAALO COc1cn(CC(=O)NC2CCCC2)c(C[N@@H+]2CCO[C@@H](c3ccccc3)C2)cc1=O ZINC000096117375 569384049 /nfs/dbraw/zinc/38/40/49/569384049.db2.gz PMZMTKPKUYYVHN-JOCHJYFZSA-N 1 2 425.529 2.489 50 0 IEAALO COc1cn(CC(=O)NC2CCCC2)c(C[N@H+]2CCO[C@@H](c3ccccc3)C2)cc1=O ZINC000096117375 569384050 /nfs/dbraw/zinc/38/40/50/569384050.db2.gz PMZMTKPKUYYVHN-JOCHJYFZSA-N 1 2 425.529 2.489 50 0 IEAALO Cc1cc(C)n(-c2ccc(CCC(=O)N3CC[NH+]([C@H](C)C(=O)NC(C)C)CC3)cc2)n1 ZINC000225605586 569405558 /nfs/dbraw/zinc/40/55/58/569405558.db2.gz FOLRYZKZBPXURT-HXUWFJFHSA-N 1 2 425.577 2.479 50 0 IEAALO CC(C)CCn1c2c(nc1N1CC[NH+](Cc3ccc(Cl)cc3)CC1)n(C)c(=O)[nH]c2=O ZINC000056952516 569428672 /nfs/dbraw/zinc/42/86/72/569428672.db2.gz WBIDALIPCSNDJN-UHFFFAOYSA-N 1 2 444.967 2.445 50 0 IEAALO COc1ccccc1N1CC[NH+](CCNC(=O)C(=O)Nc2cccc(SC)c2)CC1 ZINC000056997882 569428967 /nfs/dbraw/zinc/42/89/67/569428967.db2.gz GGNMYMCSOWLSQT-UHFFFAOYSA-N 1 2 428.558 2.294 50 0 IEAALO CCC(=O)N1CCc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4)CC3)ccc21 ZINC000058028944 569445497 /nfs/dbraw/zinc/44/54/97/569445497.db2.gz IGHRHJMMGFWAOU-UHFFFAOYSA-N 1 2 442.585 2.086 50 0 IEAALO NS(=O)(=O)c1cccc(NC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 ZINC000058450326 569454900 /nfs/dbraw/zinc/45/49/00/569454900.db2.gz OSACASPMVUNPJQ-UHFFFAOYSA-N 1 2 442.463 2.114 50 0 IEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067287654 569467249 /nfs/dbraw/zinc/46/72/49/569467249.db2.gz JPKXVOGLBISDTP-HXUWFJFHSA-N 1 2 445.516 2.095 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(OCC)cc1 ZINC000067287654 569467250 /nfs/dbraw/zinc/46/72/50/569467250.db2.gz JPKXVOGLBISDTP-HXUWFJFHSA-N 1 2 445.516 2.095 50 0 IEAALO O=C(NCc1cn2ccccc2[nH+]1)c1cc(S(=O)(=O)NC2CC2)ccc1Br ZINC000008778699 569475553 /nfs/dbraw/zinc/47/55/53/569475553.db2.gz WMWYIFMPFHSAGW-UHFFFAOYSA-N 1 2 449.330 2.468 50 0 IEAALO C[C@@H](C(=O)N1CCc2ccccc21)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008880960 569482882 /nfs/dbraw/zinc/48/28/82/569482882.db2.gz PYJQHOICYMNYNP-KRWDZBQOSA-N 1 2 431.533 2.500 50 0 IEAALO C[C@@H](C(=O)N1CCc2ccccc21)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008880960 569482883 /nfs/dbraw/zinc/48/28/83/569482883.db2.gz PYJQHOICYMNYNP-KRWDZBQOSA-N 1 2 431.533 2.500 50 0 IEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC000008897209 569483904 /nfs/dbraw/zinc/48/39/04/569483904.db2.gz GLQRGSYZYJDWQV-SFHVURJKSA-N 1 2 442.541 2.232 50 0 IEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000008897218 569483913 /nfs/dbraw/zinc/48/39/13/569483913.db2.gz GLQRGSYZYJDWQV-GOSISDBHSA-N 1 2 442.541 2.232 50 0 IEAALO Cc1cc(CN2CCN(C(=O)c3ccc(S(=O)(=O)Nc4cc[nH+]cc4)cc3)CC2)on1 ZINC000040108647 569488585 /nfs/dbraw/zinc/48/85/85/569488585.db2.gz QNGVJJHOIPZYAN-UHFFFAOYSA-N 1 2 441.513 2.137 50 0 IEAALO Cc1ccc(NC(=O)C[N@@H+]2CCC[C@H]2c2ccc[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000040135419 569490673 /nfs/dbraw/zinc/49/06/73/569490673.db2.gz DIUARAUDKCZJNH-IBGZPJMESA-N 1 2 432.546 2.120 50 0 IEAALO Cc1ccc(NC(=O)C[N@H+]2CCC[C@H]2c2ccc[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000040135419 569490674 /nfs/dbraw/zinc/49/06/74/569490674.db2.gz DIUARAUDKCZJNH-IBGZPJMESA-N 1 2 432.546 2.120 50 0 IEAALO CN1OC[C@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1cccc(F)c1F ZINC000245326908 569503692 /nfs/dbraw/zinc/50/36/92/569503692.db2.gz HCDMUJQKKFVCFC-PZJWPPBQSA-N 1 2 437.512 2.399 50 0 IEAALO C[N@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc2c(c1)OCO2 ZINC000009252804 569516102 /nfs/dbraw/zinc/51/61/02/569516102.db2.gz YOKNIOCPQTVQQN-UHFFFAOYSA-N 1 2 431.514 2.270 50 0 IEAALO C[N@@H+](CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1ccc2c(c1)OCO2 ZINC000009252804 569516103 /nfs/dbraw/zinc/51/61/03/569516103.db2.gz YOKNIOCPQTVQQN-UHFFFAOYSA-N 1 2 431.514 2.270 50 0 IEAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009466436 569538218 /nfs/dbraw/zinc/53/82/18/569538218.db2.gz IEWFSSNDARVMLE-UHFFFAOYSA-N 1 2 430.505 2.271 50 0 IEAALO O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ccc(-n3cc[nH+]c3)nn2)CC1 ZINC000070641120 569549048 /nfs/dbraw/zinc/54/90/48/569549048.db2.gz RKPTUJIEOAEJMA-UHFFFAOYSA-N 1 2 438.435 2.192 50 0 IEAALO Cc1cn2c(nc3c2c(=O)n(Cc2ccc(C)cc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010103691 569577903 /nfs/dbraw/zinc/57/79/03/569577903.db2.gz HHIAEWDGEVDRNX-UHFFFAOYSA-N 1 2 431.500 2.101 50 0 IEAALO Cc1cn2c(nc3c2c(=O)n(Cc2cccc(C)c2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010233357 569579565 /nfs/dbraw/zinc/57/95/65/569579565.db2.gz RAHTYJHTUHLRTO-UHFFFAOYSA-N 1 2 431.500 2.101 50 0 IEAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2C)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010233634 569579659 /nfs/dbraw/zinc/57/96/59/569579659.db2.gz HUNFZECWUAYZFL-UHFFFAOYSA-N 1 2 445.527 2.410 50 0 IEAALO COc1ccc(S(=O)(=O)c2cnc(N3CC[NH+](CC(C)C)CC3)nc2N)cc1Cl ZINC000071771625 569580830 /nfs/dbraw/zinc/58/08/30/569580830.db2.gz SSTCJLSSPSZYRS-UHFFFAOYSA-N 1 2 439.969 2.332 50 0 IEAALO O=C(c1ccc(S(=O)(=O)Nc2cc[nH+]cc2)cc1)N1CCN(Cc2cccnc2)CC1 ZINC000078336356 569586650 /nfs/dbraw/zinc/58/66/50/569586650.db2.gz OIIBIVDOANFVDB-UHFFFAOYSA-N 1 2 437.525 2.235 50 0 IEAALO CN(CC(=O)N1CCN(c2cccc[nH+]2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000004483651 132272202 /nfs/dbraw/zinc/27/22/02/132272202.db2.gz IDOWSFXBGSIUAF-UHFFFAOYSA-N 1 2 443.356 2.358 50 0 IEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC000010719896 132336306 /nfs/dbraw/zinc/33/63/06/132336306.db2.gz IJDPQOFBTYVRIC-IBGZPJMESA-N 1 2 426.492 2.226 50 0 IEAALO O=C(NCc1ccc(N2CCOCC2)[nH+]c1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 ZINC000010719606 132336318 /nfs/dbraw/zinc/33/63/18/132336318.db2.gz VFQLXPGURGESQU-UHFFFAOYSA-N 1 2 444.482 2.365 50 0 IEAALO CC(=O)Nc1ccc2[nH+]c(N3CCC(C(=O)NCCN4CCOCC4)CC3)cc(C)c2c1 ZINC000021704050 519735045 /nfs/dbraw/zinc/73/50/45/519735045.db2.gz UCBZBVFCLXELCK-UHFFFAOYSA-N 1 2 439.560 2.166 50 0 IEAALO CCN(CC)C(=O)C[NH+]1CCN(C(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)CC1 ZINC000035271323 520481235 /nfs/dbraw/zinc/48/12/35/520481235.db2.gz DJDZMMWIHATRJW-KRWDZBQOSA-N 1 2 438.981 2.156 50 0 IEAALO CCOc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2O)cc1 ZINC000020611463 520831419 /nfs/dbraw/zinc/83/14/19/520831419.db2.gz WXZITQLVZMISSE-NRFANRHFSA-N 1 2 448.479 2.355 50 0 biogenic IEAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1 ZINC000012434021 520976234 /nfs/dbraw/zinc/97/62/34/520976234.db2.gz SFTYVLHBWINIPU-NRFANRHFSA-N 1 2 435.528 2.311 50 0 IEAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1 ZINC000012434021 520976241 /nfs/dbraw/zinc/97/62/41/520976241.db2.gz SFTYVLHBWINIPU-NRFANRHFSA-N 1 2 435.528 2.311 50 0 IEAALO CCOc1cccc(N2C(=O)C[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 ZINC000022808046 521382741 /nfs/dbraw/zinc/38/27/41/521382741.db2.gz BOZPLAWNGVZERT-FQEVSTJZSA-N 1 2 437.496 2.264 50 0 IEAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CCOc1ccccc1 ZINC000012592869 521484470 /nfs/dbraw/zinc/48/44/70/521484470.db2.gz GZYOTQMANHGQMO-OAQYLSRUSA-N 1 2 425.529 2.313 50 0 IEAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)N(C)CCOc1ccccc1 ZINC000012592869 521484479 /nfs/dbraw/zinc/48/44/79/521484479.db2.gz GZYOTQMANHGQMO-OAQYLSRUSA-N 1 2 425.529 2.313 50 0 IEAALO CCCn1c2nc(-c3ccc4ccccc4c3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000012525763 521640710 /nfs/dbraw/zinc/64/07/10/521640710.db2.gz LAPDWSVTYKHMIZ-UHFFFAOYSA-N 1 2 433.512 2.449 50 0 IEAALO CC[NH+]1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)C[S@]3=O)CC1 ZINC000021368038 521670373 /nfs/dbraw/zinc/67/03/73/521670373.db2.gz RTVUEHQMGHHXSM-SSEXGKCCSA-N 1 2 429.517 2.258 50 0 IEAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000012560177 522498134 /nfs/dbraw/zinc/49/81/34/522498134.db2.gz AKBPSZHYBYUJAY-NRFANRHFSA-N 1 2 434.496 2.110 50 0 IEAALO COc1cc([C@@H](C2Sc3nc(C)nn3C2=O)N2CC[NH+](C)CC2)cc(OC)c1OC ZINC000022784305 522915301 /nfs/dbraw/zinc/91/53/01/522915301.db2.gz OPPMPUKWUNMSQB-INIZCTEOSA-N 1 2 433.534 2.167 50 0 IEAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@H+](Cc1cc(=O)n(C)c(=O)n1C)CC2 ZINC000022405952 523051756 /nfs/dbraw/zinc/05/17/56/523051756.db2.gz WLMHBWRCOUKJLL-OAQYLSRUSA-N 1 2 427.526 2.310 50 0 IEAALO COc1cc2c(cc1OC)[C@H](c1cccs1)[N@@H+](Cc1cc(=O)n(C)c(=O)n1C)CC2 ZINC000022405952 523051763 /nfs/dbraw/zinc/05/17/63/523051763.db2.gz WLMHBWRCOUKJLL-OAQYLSRUSA-N 1 2 427.526 2.310 50 0 IEAALO COCc1nc(-c2ccc(C[NH+]3CCN(C(=O)[C@@H](CC(C)C)NC(C)=O)CC3)cc2)no1 ZINC000022636866 523167304 /nfs/dbraw/zinc/16/73/04/523167304.db2.gz NCZXIRNUAGKNBS-HXUWFJFHSA-N 1 2 443.548 2.078 50 0 IEAALO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)c2cc(C)ccc2O1 ZINC000020902418 523393617 /nfs/dbraw/zinc/39/36/17/523393617.db2.gz QGZWDPBGXVCOFL-HXUWFJFHSA-N 1 2 444.576 2.253 50 0 IEAALO COc1ccc(C(=O)N2CC[NH+](C[C@H]3CN(C(=O)c4ccc(F)cc4)CCO3)CC2)cc1 ZINC000035864369 523648358 /nfs/dbraw/zinc/64/83/58/523648358.db2.gz IVOOIFWLEMJWIC-QFIPXVFZSA-N 1 2 441.503 2.133 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NCCC3=CCCCC3)nc2)CC1 ZINC000035300918 523914864 /nfs/dbraw/zinc/91/48/64/523914864.db2.gz LAKYZYVELKMSFK-UHFFFAOYSA-N 1 2 438.619 2.117 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)CC1 ZINC000035681142 523915021 /nfs/dbraw/zinc/91/50/21/523915021.db2.gz ZQOSPMNIHBKHQP-GHXNOFRVSA-N 1 2 444.582 2.149 50 0 IEAALO COc1ccc(C[NH+]2CCN(C(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)CC2)cc1F ZINC000024332211 524030870 /nfs/dbraw/zinc/03/08/70/524030870.db2.gz XALYGFNAOQEIGE-UHFFFAOYSA-N 1 2 447.532 2.114 50 0 IEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nc(C)cs2)c(C)c1C ZINC000012836392 524034997 /nfs/dbraw/zinc/03/49/97/524034997.db2.gz ATKKDHCIIJUNGX-GOSISDBHSA-N 1 2 430.574 2.426 50 0 IEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nc(C)cs2)c(C)c1C ZINC000012836392 524034999 /nfs/dbraw/zinc/03/49/99/524034999.db2.gz ATKKDHCIIJUNGX-GOSISDBHSA-N 1 2 430.574 2.426 50 0 IEAALO Cc1ccccc1C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCc1cnn(Cc2ccccc2)c1 ZINC000012092889 525142562 /nfs/dbraw/zinc/14/25/62/525142562.db2.gz UOUMUEIOQHMNPU-HSZRJFAPSA-N 1 2 431.540 2.247 50 0 IEAALO Cc1ccccc1C[N@H+]1CCNC(=O)[C@H]1CC(=O)NCc1cnn(Cc2ccccc2)c1 ZINC000012092889 525142572 /nfs/dbraw/zinc/14/25/72/525142572.db2.gz UOUMUEIOQHMNPU-HSZRJFAPSA-N 1 2 431.540 2.247 50 0 IEAALO CS(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)CC1 ZINC000022136785 525160090 /nfs/dbraw/zinc/16/00/90/525160090.db2.gz LQWSSWACAXTCPY-UHFFFAOYSA-N 1 2 433.496 2.021 50 0 IEAALO COc1ccc2c(c1)CCCN2C(=O)CN1CC[NH+](CC(=O)N2C[C@H](C)C[C@H](C)C2)CC1 ZINC000022848503 525514227 /nfs/dbraw/zinc/51/42/27/525514227.db2.gz XZVLLVYAPFWHLH-BGYRXZFFSA-N 1 2 442.604 2.097 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CCC3(CC2)[NH2+][C@H](C(C)C)C(=O)N3C[C@@H]2CCCO2)cc1 ZINC000036024540 525523985 /nfs/dbraw/zinc/52/39/85/525523985.db2.gz WSSATVDXVISJNP-AZUAARDMSA-N 1 2 435.590 2.111 50 0 IEAALO Cc1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1NS(C)(=O)=O ZINC000022874391 526113218 /nfs/dbraw/zinc/11/32/18/526113218.db2.gz JECSZUKFAJGELX-UHFFFAOYSA-N 1 2 431.514 2.053 50 0 IEAALO C[C@H](C(=O)Nc1ccc(Br)cc1)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000022914388 526131805 /nfs/dbraw/zinc/13/18/05/526131805.db2.gz FUNSMDCUEMSRFI-MRXNPFEDSA-N 1 2 437.382 2.406 50 0 IEAALO C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022803304 526216514 /nfs/dbraw/zinc/21/65/14/526216514.db2.gz YASBCVMOPPONCX-KRWDZBQOSA-N 1 2 436.512 2.297 50 0 IEAALO O=C(NCCS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1)c1ccc(Cl)cc1 ZINC000012422826 526367810 /nfs/dbraw/zinc/36/78/10/526367810.db2.gz OMPJLDJDLMNVIO-UHFFFAOYSA-N 1 2 435.977 2.260 50 0 IEAALO Cc1noc(C)c1S(=O)(=O)NCCn1ncc2c1nc[nH+]c2NCc1ccc(F)cc1 ZINC000035598427 526554984 /nfs/dbraw/zinc/55/49/84/526554984.db2.gz XSGZGRAJAUEHHM-UHFFFAOYSA-N 1 2 445.480 2.161 50 0 IEAALO O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N1CC[NH+](Cc2cccs2)CC1 ZINC000022202886 526652992 /nfs/dbraw/zinc/65/29/92/526652992.db2.gz IPMCTYVTOONBGK-UHFFFAOYSA-N 1 2 448.552 2.447 50 0 IEAALO O=C1CCCc2cc(S(=O)(=O)N(CCC[NH+]3CCOCC3)Cc3ccco3)ccc2N1 ZINC000021535832 526984705 /nfs/dbraw/zinc/98/47/05/526984705.db2.gz NOSJSSFDCSQOLN-UHFFFAOYSA-N 1 2 447.557 2.468 50 0 IEAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1ccc(F)cc1 ZINC000022909117 527053706 /nfs/dbraw/zinc/05/37/06/527053706.db2.gz YRPLEABNUPDIKQ-UHFFFAOYSA-N 1 2 446.548 2.324 50 0 IEAALO O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000013690141 556279364 /nfs/dbraw/zinc/27/93/64/556279364.db2.gz CZAVOIGMWWRSMS-UHFFFAOYSA-N 1 2 434.496 2.192 50 0 IEAALO CC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1cnc2ccccc2c1=O ZINC000013721238 556290270 /nfs/dbraw/zinc/29/02/70/556290270.db2.gz LUTVHAQFBTVVQY-FQEVSTJZSA-N 1 2 434.496 2.421 50 0 IEAALO COc1ccc2oc(=O)c(-c3ccc(OCC(=O)NCC[NH+]4CCOCC4)cc3)cc2c1 ZINC000013732086 556296101 /nfs/dbraw/zinc/29/61/01/556296101.db2.gz SZNJWXRBJVILMM-UHFFFAOYSA-N 1 2 438.480 2.296 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000013960853 556348357 /nfs/dbraw/zinc/34/83/57/556348357.db2.gz NTQYZPHWZQYTOX-IBGZPJMESA-N 1 2 435.546 2.062 50 0 IEAALO CCOC(=O)C1C(C[NH+]2CCSCC2)=NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 ZINC000013960853 556348360 /nfs/dbraw/zinc/34/83/60/556348360.db2.gz NTQYZPHWZQYTOX-IBGZPJMESA-N 1 2 435.546 2.062 50 0 IEAALO O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000014067761 556359639 /nfs/dbraw/zinc/35/96/39/556359639.db2.gz MFAGQLBVZVPFNA-IBGZPJMESA-N 1 2 437.562 2.385 50 0 IEAALO O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2ccsc2)CC1 ZINC000014166132 556379835 /nfs/dbraw/zinc/37/98/35/556379835.db2.gz CVKJFTWIZGKCST-IBGZPJMESA-N 1 2 437.562 2.385 50 0 IEAALO CCOc1ccc(C(=O)OCC(=O)NC[C@H]2C[N@H+](Cc3ccccc3)CCO2)cc1OC ZINC000012974303 556420295 /nfs/dbraw/zinc/42/02/95/556420295.db2.gz RIOUNTHATPTVKS-FQEVSTJZSA-N 1 2 442.512 2.268 50 0 IEAALO CCOc1ccc(C(=O)OCC(=O)NC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1OC ZINC000012974303 556420297 /nfs/dbraw/zinc/42/02/97/556420297.db2.gz RIOUNTHATPTVKS-FQEVSTJZSA-N 1 2 442.512 2.268 50 0 IEAALO CCOc1ccc(C(=O)OCC(=O)NC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1OC ZINC000012974301 556420365 /nfs/dbraw/zinc/42/03/65/556420365.db2.gz RIOUNTHATPTVKS-HXUWFJFHSA-N 1 2 442.512 2.268 50 0 IEAALO CCOc1ccc(C(=O)OCC(=O)NC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1OC ZINC000012974301 556420368 /nfs/dbraw/zinc/42/03/68/556420368.db2.gz RIOUNTHATPTVKS-HXUWFJFHSA-N 1 2 442.512 2.268 50 0 IEAALO O=C(c1nn(CCc2ccccc2)c2c1C[N@H+](Cc1ccco1)CC2)N1CCNC(=O)CC1 ZINC000014540911 556425515 /nfs/dbraw/zinc/42/55/15/556425515.db2.gz GHFVHUZQFARYAS-UHFFFAOYSA-N 1 2 447.539 2.239 50 0 IEAALO O=C(c1nn(CCc2ccccc2)c2c1C[N@@H+](Cc1ccco1)CC2)N1CCNC(=O)CC1 ZINC000014540911 556425516 /nfs/dbraw/zinc/42/55/16/556425516.db2.gz GHFVHUZQFARYAS-UHFFFAOYSA-N 1 2 447.539 2.239 50 0 IEAALO COc1ccccc1[C@@H](NC(=O)c1ccc(N2CCCS2(=O)=O)cc1)c1[nH+]ccn1C ZINC000032842445 556427913 /nfs/dbraw/zinc/42/79/13/556427913.db2.gz YOLHNCQVUHOFCC-HXUWFJFHSA-N 1 2 440.525 2.488 50 0 IEAALO COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000004408196 556434767 /nfs/dbraw/zinc/43/47/67/556434767.db2.gz MHTNSZSQTDOLMT-IDWSUWKASA-N 1 2 441.553 2.264 50 0 biogenic IEAALO COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000004408196 556434769 /nfs/dbraw/zinc/43/47/69/556434769.db2.gz MHTNSZSQTDOLMT-IDWSUWKASA-N 1 2 441.553 2.264 50 0 biogenic IEAALO Cn1cc(CN2C[C@@H](OCc3ccncc3)C[N@H+](Cc3ccc4c(c3)CCO4)CC2=O)cn1 ZINC000014742497 556439321 /nfs/dbraw/zinc/43/93/21/556439321.db2.gz WQCNQNJNCSCZRV-QHCPKHFHSA-N 1 2 447.539 2.180 50 0 IEAALO Cn1cc(CN2C[C@@H](OCc3ccncc3)C[N@@H+](Cc3ccc4c(c3)CCO4)CC2=O)cn1 ZINC000014742497 556439325 /nfs/dbraw/zinc/43/93/25/556439325.db2.gz WQCNQNJNCSCZRV-QHCPKHFHSA-N 1 2 447.539 2.180 50 0 IEAALO COCc1cc(C[N@@H+]2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)ccc1OC ZINC000014747928 556442388 /nfs/dbraw/zinc/44/23/88/556442388.db2.gz HWWXJUZFYLDEQH-LEWJYISDSA-N 1 2 429.561 2.323 50 0 IEAALO COCc1cc(C[N@H+]2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)ccc1OC ZINC000014747928 556442389 /nfs/dbraw/zinc/44/23/89/556442389.db2.gz HWWXJUZFYLDEQH-LEWJYISDSA-N 1 2 429.561 2.323 50 0 IEAALO COc1cc(OC)cc([C@@H](NC(=O)Cc2n[nH]c(=O)c3ccccc23)c2[nH+]ccn2C)c1 ZINC000029130320 556468124 /nfs/dbraw/zinc/46/81/24/556468124.db2.gz DSJIYGVAERPRGE-OAQYLSRUSA-N 1 2 433.468 2.122 50 0 IEAALO CC(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc[nH+]c1N1CCOCC1 ZINC000030634389 556500648 /nfs/dbraw/zinc/50/06/48/556500648.db2.gz UXCSMGAVQWQGHD-JOCHJYFZSA-N 1 2 449.555 2.399 50 0 IEAALO COc1ccc(CCCN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)cc1OC ZINC000015118188 556504752 /nfs/dbraw/zinc/50/47/52/556504752.db2.gz NDAXDGGTMIKFAI-UHFFFAOYSA-N 1 2 448.589 2.104 50 0 IEAALO CCOC(=O)c1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000015415326 556526860 /nfs/dbraw/zinc/52/68/60/556526860.db2.gz FWPSDGRJEDTAFR-GOSISDBHSA-N 1 2 437.456 2.154 50 0 biogenic IEAALO CCOC(=O)c1cccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000015415326 556526862 /nfs/dbraw/zinc/52/68/62/556526862.db2.gz FWPSDGRJEDTAFR-GOSISDBHSA-N 1 2 437.456 2.154 50 0 biogenic IEAALO COc1ccccc1[C@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1F)c1[nH+]ccn1C ZINC000032905107 556550183 /nfs/dbraw/zinc/55/01/83/556550183.db2.gz OIAAUAPRKXEXFU-LIRRHRJNSA-N 1 2 446.504 2.140 50 0 IEAALO Cc1ccc(NC(=O)c2ccccc2)c(=O)n1CC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000097938326 556634294 /nfs/dbraw/zinc/63/42/94/556634294.db2.gz FAUXOVPSJHVUMY-UHFFFAOYSA-N 1 2 431.496 2.153 50 0 IEAALO COCc1nn2c(ncc3c2ccn(CC[NH+]2CCOCC2)c3=O)c1-c1ccc(F)cc1 ZINC000040397216 556639543 /nfs/dbraw/zinc/63/95/43/556639543.db2.gz UGHNAMKDMVYOFN-UHFFFAOYSA-N 1 2 437.475 2.329 50 0 IEAALO Cc1nc2ccccc2n(CCC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)c1=O ZINC000033005294 556654770 /nfs/dbraw/zinc/65/47/70/556654770.db2.gz ZCRMMUYRVQWRRY-UHFFFAOYSA-N 1 2 437.519 2.173 50 0 IEAALO CC[C@H](C)[C@H](NC(=O)c1csc(-c2ccsc2)n1)C(=O)NCC[NH+]1CCOCC1 ZINC000032925720 556654975 /nfs/dbraw/zinc/65/49/75/556654975.db2.gz CFRXXGJIYVFGRL-YOEHRIQHSA-N 1 2 436.603 2.465 50 0 IEAALO COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(C[NH+]3CCSCC3)c1[O-])CC2 ZINC000100797173 556675107 /nfs/dbraw/zinc/67/51/07/556675107.db2.gz RNDOJQWXHLGTGT-UHFFFAOYSA-N 1 2 432.542 2.470 50 0 biogenic IEAALO COc1cc2c(cc1OC)C[N@@H+](Cc1coc(=O)c(C[NH+]3CCSCC3)c1[O-])CC2 ZINC000100797173 556675109 /nfs/dbraw/zinc/67/51/09/556675109.db2.gz RNDOJQWXHLGTGT-UHFFFAOYSA-N 1 2 432.542 2.470 50 0 biogenic IEAALO COc1ccc(NC(=O)CC[NH+]2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000013520848 556675965 /nfs/dbraw/zinc/67/59/65/556675965.db2.gz GDGSDYUYMKNHTB-UHFFFAOYSA-N 1 2 433.530 2.039 50 0 IEAALO Nc1cc(=O)[nH]c(SCC(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)n1 ZINC000018222614 556687698 /nfs/dbraw/zinc/68/76/98/556687698.db2.gz BJAZILBDNLSRSK-UHFFFAOYSA-N 1 2 435.553 2.378 50 0 IEAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CCN(C(=O)NC)C1 ZINC000065292090 556706863 /nfs/dbraw/zinc/70/68/63/556706863.db2.gz ZXHOPVBZZFOIEJ-GOSISDBHSA-N 1 2 448.511 2.206 50 0 IEAALO CC(C)OC(=O)c1ccc(NC(=O)CNC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000061720498 556727737 /nfs/dbraw/zinc/72/77/37/556727737.db2.gz ISLNCBXMILAEDR-UHFFFAOYSA-N 1 2 425.489 2.117 50 0 IEAALO COc1ccccc1/C=C/C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)CCC1CCOCC1 ZINC000055225168 556738360 /nfs/dbraw/zinc/73/83/60/556738360.db2.gz GVMVPWYQUNWIDA-XYASWCNUSA-N 1 2 429.561 2.174 50 0 IEAALO COc1ccccc1/C=C/C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)CCC1CCOCC1 ZINC000055225168 556738362 /nfs/dbraw/zinc/73/83/62/556738362.db2.gz GVMVPWYQUNWIDA-XYASWCNUSA-N 1 2 429.561 2.174 50 0 IEAALO COc1cc(OC)c(OC)c2[nH]c(C(=O)NCc3cc[nH+]c(N4CCOCC4)c3)cc21 ZINC000033046854 556742744 /nfs/dbraw/zinc/74/27/44/556742744.db2.gz KZQCRQSXEPXRIZ-UHFFFAOYSA-N 1 2 426.473 2.355 50 0 IEAALO Cn1c(=O)c(C(=O)C[N@H+](C)Cc2cccc(Cl)c2)c(N)n(Cc2ccccc2)c1=O ZINC000058166995 556767099 /nfs/dbraw/zinc/76/70/99/556767099.db2.gz SZPAWPVAYBLNTG-UHFFFAOYSA-N 1 2 426.904 2.146 50 0 IEAALO Cn1c(=O)c(C(=O)C[N@@H+](C)Cc2cccc(Cl)c2)c(N)n(Cc2ccccc2)c1=O ZINC000058166995 556767101 /nfs/dbraw/zinc/76/71/01/556767101.db2.gz SZPAWPVAYBLNTG-UHFFFAOYSA-N 1 2 426.904 2.146 50 0 IEAALO Cc1cccc(C)c1NC(=O)CN1CC[NH+](Cn2cnc3c2ncnc3NC(C)C)CC1 ZINC000058341263 556781931 /nfs/dbraw/zinc/78/19/31/556781931.db2.gz FJNGLOOGCJZZFI-UHFFFAOYSA-N 1 2 436.564 2.477 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(OC)cc3)C2C(=O)OCC)CC1 ZINC000019538627 556794411 /nfs/dbraw/zinc/79/44/11/556794411.db2.gz XFLRGTIXJQGMCQ-FQEVSTJZSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000019538627 556794413 /nfs/dbraw/zinc/79/44/13/556794413.db2.gz XFLRGTIXJQGMCQ-FQEVSTJZSA-N 1 2 445.516 2.141 50 0 IEAALO COc1ccc(NC(=O)[C@@H](C)N2CC[NH+](CC(=O)N3CCCCCC3)CC2)cc1OC ZINC000084037427 556803669 /nfs/dbraw/zinc/80/36/69/556803669.db2.gz YEMMANXMFCDQSS-GOSISDBHSA-N 1 2 432.565 2.051 50 0 IEAALO CCN(CC)C(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1 ZINC000059749624 556803934 /nfs/dbraw/zinc/80/39/34/556803934.db2.gz BZNZZMKZOFGPPW-UHFFFAOYSA-N 1 2 430.549 2.233 50 0 IEAALO Cc1ccnc(N2CCC[C@@H](C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)C2)n1 ZINC000065001275 556830329 /nfs/dbraw/zinc/83/03/29/556830329.db2.gz SESDTSPNLXEWHE-LJQANCHMSA-N 1 2 426.540 2.079 50 0 IEAALO Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccccc4F)CC3)[nH+]c(C)n2)n1 ZINC000065363053 556834905 /nfs/dbraw/zinc/83/49/05/556834905.db2.gz ULGVEPYBHRKYEM-UHFFFAOYSA-N 1 2 430.509 2.238 50 0 IEAALO COc1ccc(OC)c2sc(N(CCC[NH+]3CCOCC3)C(=O)C3=COCCO3)nc21 ZINC000022997855 556838877 /nfs/dbraw/zinc/83/88/77/556838877.db2.gz ZUXFIEZSLAXMCD-UHFFFAOYSA-N 1 2 449.529 2.257 50 0 IEAALO CN(Cc1[nH]nc2c1CCCCC2)C(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1cccc(F)c1 ZINC000067834291 556847006 /nfs/dbraw/zinc/84/70/06/556847006.db2.gz AQSXXUYZZOYBFJ-OAQYLSRUSA-N 1 2 427.524 2.167 50 0 IEAALO CN(Cc1[nH]nc2c1CCCCC2)C(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1cccc(F)c1 ZINC000067834291 556847008 /nfs/dbraw/zinc/84/70/08/556847008.db2.gz AQSXXUYZZOYBFJ-OAQYLSRUSA-N 1 2 427.524 2.167 50 0 IEAALO O=C([C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1)N1CCC(c2nc3ccccc3o2)CC1 ZINC000019782403 556913794 /nfs/dbraw/zinc/91/37/94/556913794.db2.gz OVBAVDILWHCTHG-IBGZPJMESA-N 1 2 440.544 2.105 50 0 IEAALO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)NCCc1ccccc1 ZINC000019817493 556920180 /nfs/dbraw/zinc/92/01/80/556920180.db2.gz VHTYUKAXISNEHE-JOCHJYFZSA-N 1 2 447.539 2.005 50 0 IEAALO Cn1cc(Br)c(C(=O)Nc2nc3ccccc3n2CC[NH+]2CCOCC2)n1 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CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000106615657 557530825 /nfs/dbraw/zinc/53/08/25/557530825.db2.gz AQDJXLMENCYMTF-OXQOHEQNSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000106615700 557530880 /nfs/dbraw/zinc/53/08/80/557530880.db2.gz NCLOXHOSPVNJIO-DNVCBOLYSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000106615700 557530882 /nfs/dbraw/zinc/53/08/82/557530882.db2.gz NCLOXHOSPVNJIO-DNVCBOLYSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000106615700 557530884 /nfs/dbraw/zinc/53/08/84/557530884.db2.gz NCLOXHOSPVNJIO-DNVCBOLYSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000106615700 557530886 /nfs/dbraw/zinc/53/08/86/557530886.db2.gz NCLOXHOSPVNJIO-DNVCBOLYSA-N 1 2 433.480 2.272 50 0 IEAALO C[C@](O)(CN1Cc2ccccc2C1=O)c1nc(-c2cccc(C[NH+]3CCOCC3)c2)no1 ZINC000225508481 557732176 /nfs/dbraw/zinc/73/21/76/557732176.db2.gz OJHNYHRCWJSSPO-DEOSSOPVSA-N 1 2 434.496 2.432 50 0 IEAALO C[C@@](O)(CN1Cc2ccccc2C1=O)c1nc(-c2cccc(C[NH+]3CCOCC3)c2)no1 ZINC000225508515 557732180 /nfs/dbraw/zinc/73/21/80/557732180.db2.gz OJHNYHRCWJSSPO-XMMPIXPASA-N 1 2 434.496 2.432 50 0 IEAALO C[N@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)cc1Cl ZINC000003417515 562935495 /nfs/dbraw/zinc/93/54/95/562935495.db2.gz RYVBEPFPNHAENK-UHFFFAOYSA-N 1 2 430.357 2.432 50 0 IEAALO C[N@@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1ccc(Cl)cc1Cl ZINC000003417515 562935497 /nfs/dbraw/zinc/93/54/97/562935497.db2.gz RYVBEPFPNHAENK-UHFFFAOYSA-N 1 2 430.357 2.432 50 0 IEAALO CCCCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nnc1[C@H](CC)[NH+](C)C ZINC000004144627 562942414 /nfs/dbraw/zinc/94/24/14/562942414.db2.gz QRDZBHKGPVQDNL-CVEARBPZSA-N 1 2 445.655 2.219 50 0 IEAALO CCCOC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000019913345 563023242 /nfs/dbraw/zinc/02/32/42/563023242.db2.gz JIZZMPKMGFYVDE-OAQYLSRUSA-N 1 2 426.513 2.451 50 0 IEAALO O=C(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCC1 ZINC000056945404 563142776 /nfs/dbraw/zinc/14/27/76/563142776.db2.gz IZAREFLHTCUEHL-HXUWFJFHSA-N 1 2 428.508 2.457 50 0 IEAALO Cc1[nH+]c2ccccc2n1[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC000585149224 568627218 /nfs/dbraw/zinc/62/72/18/568627218.db2.gz PCTJMKKCKMPMGF-CYBMUJFWSA-N 1 2 427.465 2.300 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=NC(=O)N[C@H](c3ccccc3OCC)C2C(=O)OC)C1 ZINC000226946194 568885492 /nfs/dbraw/zinc/88/54/92/568885492.db2.gz KUPKEJMAXAJKGG-FOIQADDNSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=NC(=O)N[C@H](c3ccccc3OCC)C2C(=O)OC)C1 ZINC000226946194 568885494 /nfs/dbraw/zinc/88/54/94/568885494.db2.gz KUPKEJMAXAJKGG-FOIQADDNSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3ccccc3OCC)NC(=O)N2)C1 ZINC000226946194 568885497 /nfs/dbraw/zinc/88/54/97/568885497.db2.gz KUPKEJMAXAJKGG-FOIQADDNSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3ccccc3OCC)NC(=O)N2)C1 ZINC000226946194 568885498 /nfs/dbraw/zinc/88/54/98/568885498.db2.gz KUPKEJMAXAJKGG-FOIQADDNSA-N 1 2 445.516 2.141 50 0 IEAALO CC(C)(CNC(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1)[NH+]1CCOCC1 ZINC000013010125 568899711 /nfs/dbraw/zinc/89/97/11/568899711.db2.gz GLGYQIPDYWSCOY-UHFFFAOYSA-N 1 2 442.585 2.446 50 0 IEAALO COc1cc2c(cc1CNC(=O)Cn1c[nH+]c3cc4c(cc31)OCCO4)OCCCO2 ZINC000064794905 568960059 /nfs/dbraw/zinc/96/00/59/568960059.db2.gz TYFKINAOEGGEKO-UHFFFAOYSA-N 1 2 425.441 2.294 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036155601 568966392 /nfs/dbraw/zinc/96/63/92/568966392.db2.gz ZGWLOVMVSBVBOC-JXFKEZNVSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036155601 568966393 /nfs/dbraw/zinc/96/63/93/568966393.db2.gz ZGWLOVMVSBVBOC-JXFKEZNVSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036155601 568966394 /nfs/dbraw/zinc/96/63/94/568966394.db2.gz ZGWLOVMVSBVBOC-JXFKEZNVSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036155601 568966395 /nfs/dbraw/zinc/96/63/95/568966395.db2.gz ZGWLOVMVSBVBOC-JXFKEZNVSA-N 1 2 445.516 2.141 50 0 IEAALO O=C(COCc1ccccc1)N1CC[NH+]([C@H](C(=O)NC[C@@H]2CCCO2)C2CCCC2)CC1 ZINC000036253846 568984604 /nfs/dbraw/zinc/98/46/04/568984604.db2.gz XEOFLYYQWGAHHI-UPVQGACJSA-N 1 2 443.588 2.201 50 0 IEAALO Cc1noc(C)c1COc1ccc(CC(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)cc1 ZINC000036386852 569093338 /nfs/dbraw/zinc/09/33/38/569093338.db2.gz CJRFMLLUALJMAN-UHFFFAOYSA-N 1 2 440.544 2.180 50 0 IEAALO COc1ccccc1CNC1=[NH+]CCNC12CCN(S(=O)(=O)c1ccccc1C)CC2 ZINC000065074735 569099078 /nfs/dbraw/zinc/09/90/78/569099078.db2.gz GIGNUXROZALVJR-UHFFFAOYSA-N 1 2 442.585 2.318 50 0 biogenic IEAALO CCOC(=O)C1=C(CSc2[nH+]cnc3c2cnn3C)NC(=O)N[C@@H]1c1ccc(C)o1 ZINC000036397062 569100131 /nfs/dbraw/zinc/10/01/31/569100131.db2.gz RGACDEJZCCMTDE-OAHLLOKOSA-N 1 2 428.474 2.228 50 0 IEAALO O=C1[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCN1CC1CC1 ZINC000169792355 569105738 /nfs/dbraw/zinc/10/57/38/569105738.db2.gz PPHQAFHQAOMXBQ-SFHVURJKSA-N 1 2 445.507 2.413 50 0 IEAALO O=C1[C@@H]([N@H+]2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCN1CC1CC1 ZINC000169792355 569105739 /nfs/dbraw/zinc/10/57/39/569105739.db2.gz PPHQAFHQAOMXBQ-SFHVURJKSA-N 1 2 445.507 2.413 50 0 IEAALO COc1cc([C@@H](CC(=O)NCCCn2cc[nH+]c2)c2oc(C)cc(=O)c2O)ccc1O ZINC000524732154 569126710 /nfs/dbraw/zinc/12/67/10/569126710.db2.gz ZOERPYATLYEMQV-MRXNPFEDSA-N 1 2 427.457 2.293 50 0 biogenic IEAALO O=C(c1cc2c(s1)CC[C@@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)C2)N1CCOCC1 ZINC000065272728 569129121 /nfs/dbraw/zinc/12/91/21/569129121.db2.gz BVRVKQZSVHRQGI-QGZVFWFLSA-N 1 2 440.569 2.069 50 0 IEAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCN(C(=O)NC)C1 ZINC000065292095 569130454 /nfs/dbraw/zinc/13/04/54/569130454.db2.gz KZLZAURANNOVSS-QFIPXVFZSA-N 1 2 434.606 2.066 50 0 IEAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)CCN(C(=O)C(C)C)C1 ZINC000065292025 569130556 /nfs/dbraw/zinc/13/05/56/569130556.db2.gz HUVGSIBDDXSUND-NRFANRHFSA-N 1 2 425.570 2.478 50 0 IEAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)CCN(C(=O)C(C)C)C1 ZINC000065292023 569130590 /nfs/dbraw/zinc/13/05/90/569130590.db2.gz VHSLPOMPOPEHNA-FQEVSTJZSA-N 1 2 429.533 2.308 50 0 IEAALO Cc1oc2c(c1C(=O)N(C)CC(=O)N1CCOCC1)C[N@H+](Cc1ccc(F)cc1)CC2 ZINC000065291983 569130621 /nfs/dbraw/zinc/13/06/21/569130621.db2.gz BHTOYZIPBMGIEH-UHFFFAOYSA-N 1 2 429.492 2.216 50 0 IEAALO Cc1oc2c(c1C(=O)N(C)CC(=O)N1CCOCC1)C[N@@H+](Cc1ccc(F)cc1)CC2 ZINC000065291983 569130622 /nfs/dbraw/zinc/13/06/22/569130622.db2.gz BHTOYZIPBMGIEH-UHFFFAOYSA-N 1 2 429.492 2.216 50 0 IEAALO Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c(C)n1C ZINC000037008938 569139478 /nfs/dbraw/zinc/13/94/78/569139478.db2.gz VESVVTXGNGOHSI-UHFFFAOYSA-N 1 2 445.589 2.174 50 0 IEAALO CC(C)NC(=O)CN(C)c1cc(N(C)CC(=O)NC(C)C)[nH+]c(-c2ccc(F)cc2)n1 ZINC000089885242 569166484 /nfs/dbraw/zinc/16/64/84/569166484.db2.gz RRAFXRYBFQBCAP-UHFFFAOYSA-N 1 2 430.528 2.204 50 0 IEAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c1O)[NH2+]CC2 ZINC000002137379 569185214 /nfs/dbraw/zinc/18/52/14/569185214.db2.gz HVNWKOJCMPRHMS-GOSISDBHSA-N 1 2 429.860 2.137 50 0 biogenic IEAALO CC[NH+]1CCN(C(=O)[C@@H](C)n2cc(C)s/c2=N\C(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000037435912 569196111 /nfs/dbraw/zinc/19/61/11/569196111.db2.gz LOBNSDXFRMAFBT-KJXVGZKYSA-N 1 2 446.573 2.341 50 0 IEAALO Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)cc1 ZINC000095482535 569374467 /nfs/dbraw/zinc/37/44/67/569374467.db2.gz KZVVLFHNMTWPAV-UHFFFAOYSA-N 1 2 431.558 2.048 50 0 IEAALO O=C(NCC[NH+]1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000056997751 569428805 /nfs/dbraw/zinc/42/88/05/569428805.db2.gz YGRRMVOVJNFOSZ-UHFFFAOYSA-N 1 2 436.434 2.462 50 0 IEAALO COc1ccc(OC)c(S(=O)(=O)NCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000056997623 569428807 /nfs/dbraw/zinc/42/88/07/569428807.db2.gz SOBKQJUWKZTBEU-UHFFFAOYSA-N 1 2 439.965 2.458 50 0 IEAALO Cn1c2nc(C[NH+](Cc3ccccc3)Cc3ccccc3)n(CCCO)c2c(=O)n(C)c1=O ZINC000057010944 569429119 /nfs/dbraw/zinc/42/91/19/569429119.db2.gz FOVXTVLWEFQXCZ-UHFFFAOYSA-N 1 2 447.539 2.019 50 0 IEAALO COC(=O)c1ccccc1N(C)C(=O)CN1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000029632530 569431560 /nfs/dbraw/zinc/43/15/60/569431560.db2.gz NMBZHKOFAVKEOR-UHFFFAOYSA-N 1 2 425.533 2.480 50 0 IEAALO C[N@@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(Cl)c1Cl ZINC000003585104 569454462 /nfs/dbraw/zinc/45/44/62/569454462.db2.gz RIHQEWBQCVXKSA-UHFFFAOYSA-N 1 2 430.357 2.432 50 0 IEAALO C[N@H+](CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(Cl)c1Cl ZINC000003585104 569454461 /nfs/dbraw/zinc/45/44/61/569454461.db2.gz RIHQEWBQCVXKSA-UHFFFAOYSA-N 1 2 430.357 2.432 50 0 IEAALO COCCNc1[nH+]c2cc(C(=O)N[C@H]3CCCN(C(=O)c4ccco4)C3)ccc2n1C ZINC000670456494 569458318 /nfs/dbraw/zinc/45/83/18/569458318.db2.gz QUUILLRICWTDLP-INIZCTEOSA-N 1 2 425.489 2.259 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3cccc(Cl)c3)C2C(=O)OC)CC1 ZINC000067285559 569466850 /nfs/dbraw/zinc/46/68/50/569466850.db2.gz VUXWSNYPOWTUBR-GOSISDBHSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@@H](c3cccc(Cl)c3)NC(=O)N2)CC1 ZINC000067285559 569466851 /nfs/dbraw/zinc/46/68/51/569466851.db2.gz VUXWSNYPOWTUBR-GOSISDBHSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 ZINC000067286741 569467085 /nfs/dbraw/zinc/46/70/85/569467085.db2.gz RMQVNWMKCKCPLW-IBGZPJMESA-N 1 2 435.546 2.314 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(OCC)cc3)NC(=O)N2)C1 ZINC000067287162 569467164 /nfs/dbraw/zinc/46/71/64/569467164.db2.gz UTOKUDLUBBLBBZ-OXJNMPFZSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3ccc(OCC)cc3)NC(=O)N2)C1 ZINC000067287162 569467165 /nfs/dbraw/zinc/46/71/65/569467165.db2.gz UTOKUDLUBBLBBZ-OXJNMPFZSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccccc1Cl ZINC000067287307 569467324 /nfs/dbraw/zinc/46/73/24/569467324.db2.gz LOVPEBNLJHSXOD-SFHVURJKSA-N 1 2 435.908 2.350 50 0 IEAALO CC1=[NH+]N(Cc2ccccc2F)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1 ZINC000008706327 569470476 /nfs/dbraw/zinc/47/04/76/569470476.db2.gz DLWQTWJJFIHXQO-UHFFFAOYSA-N 1 2 432.459 2.480 50 0 IEAALO COCCN1[NH+]=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C ZINC000008706116 569470497 /nfs/dbraw/zinc/47/04/97/569470497.db2.gz FYOHPTKPCVTTID-ZDUSSCGKSA-N 1 2 430.896 2.002 50 0 IEAALO CC1=[NH+]N(Cc2ccccc2)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1 ZINC000008706229 569470520 /nfs/dbraw/zinc/47/05/20/569470520.db2.gz QHLSKBQMSGQXNX-UHFFFAOYSA-N 1 2 432.459 2.480 50 0 IEAALO O=C(NCc1ccc[nH+]c1N1CCOCC1)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 ZINC000040104770 569488241 /nfs/dbraw/zinc/48/82/41/569488241.db2.gz DWUUUECQLFIRQY-LJQANCHMSA-N 1 2 425.489 2.357 50 0 IEAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)NC1CCCC1 ZINC000245174497 569498004 /nfs/dbraw/zinc/49/80/04/569498004.db2.gz YPPMORWGAXAPAC-UHFFFAOYSA-N 1 2 434.540 2.112 50 0 IEAALO COc1cc(CNC(=O)C[NH+]2CCC(c3nnc(C4CC4)[nH]3)CC2)cc(OC)c1OC ZINC000069967005 569525875 /nfs/dbraw/zinc/52/58/75/569525875.db2.gz KYWIUUGRXOEYQM-UHFFFAOYSA-N 1 2 429.521 2.204 50 0 IEAALO COc1cc(CNC(=O)C[NH+]2CCC(c3nc(C4CC4)n[nH]3)CC2)cc(OC)c1OC ZINC000069967005 569525876 /nfs/dbraw/zinc/52/58/76/569525876.db2.gz KYWIUUGRXOEYQM-UHFFFAOYSA-N 1 2 429.521 2.204 50 0 IEAALO COc1cc(CNC(=O)C[NH+]2CCC(c3n[nH]c(C4CC4)n3)CC2)cc(OC)c1OC ZINC000069967005 569525877 /nfs/dbraw/zinc/52/58/77/569525877.db2.gz KYWIUUGRXOEYQM-UHFFFAOYSA-N 1 2 429.521 2.204 50 0 IEAALO Cc1nc(COc2cccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3[NH+]3CCCCC3)c2)cs1 ZINC000069978807 569526732 /nfs/dbraw/zinc/52/67/32/569526732.db2.gz LXBAHHVOOWUSMN-WOJBJXKFSA-N 1 2 449.598 2.412 50 0 IEAALO COc1ccc(C(=O)NCc2cn3ccccc3[nH+]2)cc1S(=O)(=O)NC1CCCC1 ZINC000009466952 569538333 /nfs/dbraw/zinc/53/83/33/569538333.db2.gz IRHJVSJORDEWBL-UHFFFAOYSA-N 1 2 428.514 2.494 50 0 IEAALO O=C(C[N@H+]1CC=C(c2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009491341 569540350 /nfs/dbraw/zinc/54/03/50/569540350.db2.gz LOFDICAHHUNLRF-UHFFFAOYSA-N 1 2 441.553 2.435 50 0 IEAALO O=C(C[N@@H+]1CC=C(c2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009491341 569540351 /nfs/dbraw/zinc/54/03/51/569540351.db2.gz LOFDICAHHUNLRF-UHFFFAOYSA-N 1 2 441.553 2.435 50 0 IEAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009502499 569541743 /nfs/dbraw/zinc/54/17/43/569541743.db2.gz FGZQIXDKYCICRF-ROUUACIJSA-N 1 2 442.541 2.146 50 0 IEAALO O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(c2ccc(-n3cc[nH+]c3)nn2)CC1 ZINC000070641127 569549041 /nfs/dbraw/zinc/54/90/41/569549041.db2.gz 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ZINC000012745435 523960066 /nfs/dbraw/zinc/96/00/66/523960066.db2.gz SKXHGLUCNNMUKQ-OAQYLSRUSA-N 1 2 425.529 2.062 50 0 IEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nc(C)cs2)c(C)c1C ZINC000012836390 524034215 /nfs/dbraw/zinc/03/42/15/524034215.db2.gz ATKKDHCIIJUNGX-SFHVURJKSA-N 1 2 430.574 2.426 50 0 IEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N(C)Cc2nc(C)cs2)c(C)c1C ZINC000012836390 524034217 /nfs/dbraw/zinc/03/42/17/524034217.db2.gz ATKKDHCIIJUNGX-SFHVURJKSA-N 1 2 430.574 2.426 50 0 IEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2cc(C(C)(C)C)n[nH]2)c(C)c1C ZINC000012305705 524034737 /nfs/dbraw/zinc/03/47/37/524034737.db2.gz GZEUNKKXKIANCU-IBGZPJMESA-N 1 2 441.576 2.340 50 0 IEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2cc(C(C)(C)C)n[nH]2)c(C)c1C ZINC000012305705 524034738 /nfs/dbraw/zinc/03/47/38/524034738.db2.gz GZEUNKKXKIANCU-IBGZPJMESA-N 1 2 441.576 2.340 50 0 IEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2csc(C)n2)c(C)c1C ZINC000012583999 524034919 /nfs/dbraw/zinc/03/49/19/524034919.db2.gz MBEDKUXXCCKOEQ-LJQANCHMSA-N 1 2 430.574 2.426 50 0 IEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2csc(C)n2)c(C)c1C ZINC000012583999 524034921 /nfs/dbraw/zinc/03/49/21/524034921.db2.gz MBEDKUXXCCKOEQ-LJQANCHMSA-N 1 2 430.574 2.426 50 0 IEAALO Cc1cc(C)cc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c1 ZINC000021264404 524420808 /nfs/dbraw/zinc/42/08/08/524420808.db2.gz HJWARHBHHVBANW-UHFFFAOYSA-N 1 2 442.585 2.412 50 0 IEAALO Cc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 ZINC000012744170 524460069 /nfs/dbraw/zinc/46/00/69/524460069.db2.gz FRMAEDXDYHTPNC-HXUWFJFHSA-N 1 2 433.512 2.394 50 0 IEAALO Cc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1 ZINC000012744170 524460080 /nfs/dbraw/zinc/46/00/80/524460080.db2.gz FRMAEDXDYHTPNC-HXUWFJFHSA-N 1 2 433.512 2.394 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3cccc(N4C(=O)CCC4=O)c3)CC2)cc1 ZINC000022130810 524953833 /nfs/dbraw/zinc/95/38/33/524953833.db2.gz 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COC(=O)c1cn([C@H]2C[C@@H](C(=O)NCCc3ccccc3)[N@@H+](C/C=C/c3ccco3)C2)nn1 ZINC000014999176 556479431 /nfs/dbraw/zinc/47/94/31/556479431.db2.gz DUIJJWAUFYVNNY-HKXRDNOSSA-N 1 2 449.511 2.345 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)c1 ZINC000030107403 556490744 /nfs/dbraw/zinc/49/07/44/556490744.db2.gz GRKLBWRFRLCADR-UHFFFAOYSA-N 1 2 447.482 2.446 50 0 IEAALO O=C(NCc1ccccc1)NC1(C(=O)NCc2ccc[nH+]c2N2CCOCC2)CCCC1 ZINC000030310413 556492710 /nfs/dbraw/zinc/49/27/10/556492710.db2.gz PHXCPXVKETYFIF-UHFFFAOYSA-N 1 2 437.544 2.347 50 0 IEAALO CCn1c2ccccc2n(CCC(=O)NC[C@H](c2cccs2)[NH+]2CCOCC2)c1=O ZINC000032895837 556515496 /nfs/dbraw/zinc/51/54/96/556515496.db2.gz GCVLPTMPDYIDQL-LJQANCHMSA-N 1 2 428.558 2.464 50 0 IEAALO O=C(C1CCC(Cn2nnc3ccccc3c2=O)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000031808263 556526518 /nfs/dbraw/zinc/52/65/18/556526518.db2.gz HCPMZXDWFGILSE-UHFFFAOYSA-N 1 2 432.528 2.342 50 0 IEAALO CC(=O)c1ccc(OC[C@H](O)C[NH+]2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000032721083 556528679 /nfs/dbraw/zinc/52/86/79/556528679.db2.gz RTEGEPYKKLPSOV-OAQYLSRUSA-N 1 2 429.492 2.024 50 0 IEAALO O=C(NCc1cc[nH+]c(N2CCCC2)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000032902216 556535965 /nfs/dbraw/zinc/53/59/65/556535965.db2.gz OVMHLYXRTYEFEH-UHFFFAOYSA-N 1 2 428.558 2.399 50 0 IEAALO Cc1c2ccc(OCC(=O)N3CC[NH+](CCO)CC3)cc2oc(=O)c1Cc1ccccc1 ZINC000013629932 556538853 /nfs/dbraw/zinc/53/88/53/556538853.db2.gz KLYQQHQNHPBINX-UHFFFAOYSA-N 1 2 436.508 2.208 50 0 IEAALO Cc1ccc(-n2ncc(C(=O)NCC[NH+]3CCOCC3)c2NC(=O)c2ccco2)cc1C ZINC000020386065 556577069 /nfs/dbraw/zinc/57/70/69/556577069.db2.gz GPLMCGJPAQUPJX-UHFFFAOYSA-N 1 2 437.500 2.396 50 0 IEAALO C[C@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000016045812 556579575 /nfs/dbraw/zinc/57/95/75/556579575.db2.gz FVAXJSPBIXVWOK-FYSMJZIKSA-N 1 2 429.480 2.443 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCc3ccc(-n4cccn4)cc3)nc2)CC1 ZINC000016047366 556580653 /nfs/dbraw/zinc/58/06/53/556580653.db2.gz NAOIIBKQMSEROJ-UHFFFAOYSA-N 1 2 429.571 2.496 50 0 IEAALO Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000032962522 556582023 /nfs/dbraw/zinc/58/20/23/556582023.db2.gz GDDKDYIQKXOTFS-FQEVSTJZSA-N 1 2 430.574 2.432 50 0 IEAALO Cc1cc2nc(C)c(=O)n(CC(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c2cc1C ZINC000032974661 556595800 /nfs/dbraw/zinc/59/58/00/556595800.db2.gz RALGSRYGWIAWBG-UHFFFAOYSA-N 1 2 448.523 2.395 50 0 IEAALO CCC[N@H+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N1CCN(C(=O)OCC)CC1 ZINC000016390177 556604595 /nfs/dbraw/zinc/60/45/95/556604595.db2.gz ROPVQQQIWYTCEP-UHFFFAOYSA-N 1 2 444.454 2.055 50 0 IEAALO CCC[N@@H+](CC(=O)Nc1ccc(F)c(F)c1F)CC(=O)N1CCN(C(=O)OCC)CC1 ZINC000016390177 556604598 /nfs/dbraw/zinc/60/45/98/556604598.db2.gz ROPVQQQIWYTCEP-UHFFFAOYSA-N 1 2 444.454 2.055 50 0 IEAALO Cc1ccc(C[N@H+](CCc2ccccc2)CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 ZINC000016397192 556605015 /nfs/dbraw/zinc/60/50/15/556605015.db2.gz ZAQMSRXWLPLDRT-GOSISDBHSA-N 1 2 449.598 2.114 50 0 IEAALO Cc1ccc(C[N@@H+](CCc2ccccc2)CC(=O)NC(=O)N[C@@H]2CCS(=O)(=O)C2)s1 ZINC000016397192 556605018 /nfs/dbraw/zinc/60/50/18/556605018.db2.gz ZAQMSRXWLPLDRT-GOSISDBHSA-N 1 2 449.598 2.114 50 0 IEAALO COc1ccc([C@@H](NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2[nH+]ccn2C)cc1 ZINC000016473034 556609905 /nfs/dbraw/zinc/60/99/05/556609905.db2.gz NFYPXOQUTQIACU-LJQANCHMSA-N 1 2 428.514 2.198 50 0 IEAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c1O)[NH2+]CC2 ZINC000016996417 556652439 /nfs/dbraw/zinc/65/24/39/556652439.db2.gz BKXXKCNWHLPJKW-GOSISDBHSA-N 1 2 429.860 2.137 50 0 biogenic IEAALO O=C(Cn1nnc2ccccc2c1=O)Nc1nc2c(s1)C[N@H+](Cc1ccccc1)CC2 ZINC000011767619 556654785 /nfs/dbraw/zinc/65/47/85/556654785.db2.gz NMQRRRBYVPWMJW-UHFFFAOYSA-N 1 2 432.509 2.445 50 0 IEAALO O=C(Cn1nnc2ccccc2c1=O)Nc1nc2c(s1)C[N@@H+](Cc1ccccc1)CC2 ZINC000011767619 556654787 /nfs/dbraw/zinc/65/47/87/556654787.db2.gz NMQRRRBYVPWMJW-UHFFFAOYSA-N 1 2 432.509 2.445 50 0 IEAALO CC[C@H](C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COC[C@H]3CCCO3)CC2)cc1 ZINC000248193284 556675690 /nfs/dbraw/zinc/67/56/90/556675690.db2.gz MXXCXUVBINDWMZ-SESVDKBCSA-N 1 2 440.606 2.063 50 0 IEAALO CCCCN1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O ZINC000248207912 556676161 /nfs/dbraw/zinc/67/61/61/556676161.db2.gz BXVDQRDBKKLZOL-ROYATCLZSA-N 1 2 432.318 2.476 50 0 IEAALO CCCCN1C(=O)[C@@H]2[C@@H]3CCC[N@H+]3[C@@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O ZINC000248207912 556676162 /nfs/dbraw/zinc/67/61/62/556676162.db2.gz BXVDQRDBKKLZOL-ROYATCLZSA-N 1 2 432.318 2.476 50 0 IEAALO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000018156304 556685221 /nfs/dbraw/zinc/68/52/21/556685221.db2.gz NMQFHBLMVOAWQI-LEWJYISDSA-N 1 2 436.512 2.224 50 0 IEAALO CC(C)CNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000033034335 556716782 /nfs/dbraw/zinc/71/67/82/556716782.db2.gz QAWZEUOVQXYAAP-UHFFFAOYSA-N 1 2 434.537 2.422 50 0 IEAALO COc1ccc2cnn(CC(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)c(=O)c2c1OC ZINC000061722079 556730318 /nfs/dbraw/zinc/73/03/18/556730318.db2.gz JNHWJRPSSCJSPR-RMKNXTFCSA-N 1 2 448.523 2.271 50 0 IEAALO Cc1ccc(-n2nc(C(=O)N[C@@H]3CS(=O)(=O)C[C@H]3[NH+]3CCCCC3)c3c2CCC3)cc1 ZINC000060362651 556747613 /nfs/dbraw/zinc/74/76/13/556747613.db2.gz DKPYAJFGSATEMS-TZIWHRDSSA-N 1 2 442.585 2.051 50 0 IEAALO CC(C)(C)OC(=O)N1CCN(CCNC(=O)Nc2ccccc2C[NH+]2CCOCC2)CC1 ZINC000058032599 556755124 /nfs/dbraw/zinc/75/51/24/556755124.db2.gz JQRFETJKOPQTAS-UHFFFAOYSA-N 1 2 447.580 2.193 50 0 IEAALO CN(C)S(=O)(=O)c1ccc(NC(=O)C[NH+]2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000058120711 556759381 /nfs/dbraw/zinc/75/93/81/556759381.db2.gz KEETZIIKGIAOSY-UHFFFAOYSA-N 1 2 436.965 2.351 50 0 IEAALO O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)NCCCn2cc[nH+]c2)CC1 ZINC000058157632 556763023 /nfs/dbraw/zinc/76/30/23/556763023.db2.gz TZJJDJYVLHSKTR-UHFFFAOYSA-N 1 2 435.326 2.491 50 0 IEAALO Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)[nH+]c(C)n2)n1 ZINC000065363588 556835243 /nfs/dbraw/zinc/83/52/43/556835243.db2.gz PTMYDESNJRWBHX-UHFFFAOYSA-N 1 2 430.509 2.238 50 0 IEAALO Cc1ccc(NC(=O)CN(C(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000022996649 556838869 /nfs/dbraw/zinc/83/88/69/556838869.db2.gz RPGMKWCGTVTUPJ-UHFFFAOYSA-N 1 2 444.557 2.300 50 0 IEAALO Cc1ccc(NC(=O)[C@@H](C)N2CC[NH+](CC(=O)N3CCCC3)CC2)c(Br)c1 ZINC000096833114 556847190 /nfs/dbraw/zinc/84/71/90/556847190.db2.gz DZISNPJKGLVPML-MRXNPFEDSA-N 1 2 437.382 2.325 50 0 IEAALO O=C(COCc1nnc(C(=O)Nc2ccccc2)s1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033256932 556895514 /nfs/dbraw/zinc/89/55/14/556895514.db2.gz QKXVPOPQZOHGQL-UHFFFAOYSA-N 1 2 438.513 2.051 50 0 IEAALO Cc1ccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N3CCCC3)CC2)c(Br)c1 ZINC000096833116 556979795 /nfs/dbraw/zinc/97/97/95/556979795.db2.gz DZISNPJKGLVPML-INIZCTEOSA-N 1 2 437.382 2.325 50 0 IEAALO O=C(C(=O)N1CCC[C@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1)c1ccccc1 ZINC000020203079 556997969 /nfs/dbraw/zinc/99/79/69/556997969.db2.gz LUWVMXBOBGGMNB-NRFANRHFSA-N 1 2 435.524 2.407 50 0 IEAALO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2cccnc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308305 557006598 /nfs/dbraw/zinc/00/65/98/557006598.db2.gz GCUBUTBPKRYEFM-OAQYLSRUSA-N 1 2 435.480 2.464 50 0 IEAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)Nc1ccc(N2CCCCCC2)cc1 ZINC000022776210 557042737 /nfs/dbraw/zinc/04/27/37/557042737.db2.gz BSFGHBBFMBECCY-UHFFFAOYSA-N 1 2 427.593 2.246 50 0 IEAALO Cc1occc1C(=O)Nc1nc(CC(=O)NCc2cc[nH+]c(N3CCOCC3)c2)cs1 ZINC000048237235 557047973 /nfs/dbraw/zinc/04/79/73/557047973.db2.gz VINLBQWQFOIHTI-UHFFFAOYSA-N 1 2 441.513 2.387 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN([C@@H](C)C(=O)Nc3sccc3C(N)=O)CC2)c1 ZINC000022932451 557050574 /nfs/dbraw/zinc/05/05/74/557050574.db2.gz MEIIEJGUHYZAEO-AWEZNQCLSA-N 1 2 432.546 2.009 50 0 IEAALO Cc1cc(N2CCC(C(=O)NCC[NH+]3CCOCC3)CC2)n2nc(-c3ccccc3)cc2n1 ZINC000033275095 557053658 /nfs/dbraw/zinc/05/36/58/557053658.db2.gz OXOJKWIFQLDYKA-UHFFFAOYSA-N 1 2 448.571 2.370 50 0 IEAALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@H+](C)Cc1ccc(F)cc1F ZINC000022965073 557054808 /nfs/dbraw/zinc/05/48/08/557054808.db2.gz SYGYEUQQDOFEKL-MRXNPFEDSA-N 1 2 437.512 2.318 50 0 IEAALO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@@H+](C)Cc1ccc(F)cc1F ZINC000022965073 557054811 /nfs/dbraw/zinc/05/48/11/557054811.db2.gz SYGYEUQQDOFEKL-MRXNPFEDSA-N 1 2 437.512 2.318 50 0 IEAALO CCCCn1c(N)c(N(C(=O)C[N@H+](Cc2ccco2)C2CC2)C2CCCC2)c(=O)[nH]c1=O ZINC000023055505 557060695 /nfs/dbraw/zinc/06/06/95/557060695.db2.gz VWRPQDZXALHRJF-UHFFFAOYSA-N 1 2 443.548 2.452 50 0 IEAALO CCCCn1c(N)c(N(C(=O)C[N@@H+](Cc2ccco2)C2CC2)C2CCCC2)c(=O)[nH]c1=O ZINC000023055505 557060697 /nfs/dbraw/zinc/06/06/97/557060697.db2.gz VWRPQDZXALHRJF-UHFFFAOYSA-N 1 2 443.548 2.452 50 0 IEAALO COc1cc(OC)cc([C@@H](NC(=O)C2CCN(C(=O)C3CC3)CC2)c2[nH+]ccn2C)c1 ZINC000048332340 557069781 /nfs/dbraw/zinc/06/97/81/557069781.db2.gz IEIHHMOAFVSRQG-HXUWFJFHSA-N 1 2 426.517 2.292 50 0 IEAALO O=C(CNC(=O)c1ccc2c(c1)OCO2)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023642559 557102528 /nfs/dbraw/zinc/10/25/28/557102528.db2.gz AIWYRWYAYLSJRH-UHFFFAOYSA-N 1 2 445.903 2.022 50 0 IEAALO COc1ccccc1OC[C@H](O)C[NH+]1CCN(CC(=O)Nc2c(C)cccc2C)CC1 ZINC000095619101 557159656 /nfs/dbraw/zinc/15/96/56/557159656.db2.gz XKLMZUWKNUAPSZ-HXUWFJFHSA-N 1 2 427.545 2.308 50 0 fda IEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000024716393 557160408 /nfs/dbraw/zinc/16/04/08/557160408.db2.gz KKAYZQZLPRPCJK-UHFFFAOYSA-N 1 2 448.568 2.352 50 0 IEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(Cc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000024716393 557160413 /nfs/dbraw/zinc/16/04/13/557160413.db2.gz KKAYZQZLPRPCJK-UHFFFAOYSA-N 1 2 448.568 2.352 50 0 IEAALO O=C(C[NH+]1CCC(NC(=O)C2CCN(C(=O)c3ccco3)CC2)CC1)Nc1ccccc1 ZINC000014731501 557161823 /nfs/dbraw/zinc/16/18/23/557161823.db2.gz JKVJGXKIELOVHO-UHFFFAOYSA-N 1 2 438.528 2.351 50 0 IEAALO Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)C(C)C)cc1 ZINC000025180752 557199058 /nfs/dbraw/zinc/19/90/58/557199058.db2.gz CIKJPHILSFGONF-IBGZPJMESA-N 1 2 444.605 2.117 50 0 IEAALO C[C@@H]1C[N@@H+](CCNC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)C[C@H](C)O1 ZINC000026367725 557239735 /nfs/dbraw/zinc/23/97/35/557239735.db2.gz JNJQILYXCZLRAT-IYBDPMFKSA-N 1 2 442.541 2.087 50 0 IEAALO C[C@@H]1C[N@H+](CCNC(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)C[C@H](C)O1 ZINC000026367725 557239737 /nfs/dbraw/zinc/23/97/37/557239737.db2.gz JNJQILYXCZLRAT-IYBDPMFKSA-N 1 2 442.541 2.087 50 0 IEAALO O=C(CCCC(=O)N1CCN(c2ccccc2F)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000018180053 557245880 /nfs/dbraw/zinc/24/58/80/557245880.db2.gz FDBHOINDVHOGMZ-UHFFFAOYSA-N 1 2 439.535 2.388 50 0 IEAALO COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604404469 557247600 /nfs/dbraw/zinc/24/76/00/557247600.db2.gz HOQATRQFACSVIT-GOSISDBHSA-N 1 2 439.468 2.310 50 0 biogenic IEAALO COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604404469 557247602 /nfs/dbraw/zinc/24/76/02/557247602.db2.gz HOQATRQFACSVIT-GOSISDBHSA-N 1 2 439.468 2.310 50 0 biogenic IEAALO O=C(Nc1ccc(Cl)cc1)[C@@H]1C=C([O-])NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+]1 ZINC000026816116 557249202 /nfs/dbraw/zinc/24/92/02/557249202.db2.gz URNSBLCZGLACMD-IBGZPJMESA-N 1 2 425.920 2.341 50 0 IEAALO C[C@@H](C(=O)NC(=O)NC1CCCCC1)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1 ZINC000026844052 557249542 /nfs/dbraw/zinc/24/95/42/557249542.db2.gz VABREUUKVNSLOX-KRWDZBQOSA-N 1 2 430.549 2.122 50 0 IEAALO C[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(Cc2ccc3c(c2)OCCO3)CC1 ZINC000026844052 557249544 /nfs/dbraw/zinc/24/95/44/557249544.db2.gz VABREUUKVNSLOX-KRWDZBQOSA-N 1 2 430.549 2.122 50 0 IEAALO CCCCN(C(=O)C[N@@H+]1CC[C@@H]1c1ccccc1F)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000072308975 557329827 /nfs/dbraw/zinc/32/98/27/557329827.db2.gz MRTKZFGXIMCSRG-QGZVFWFLSA-N 1 2 431.512 2.248 50 0 IEAALO CCCCN(C(=O)C[N@H+]1CC[C@@H]1c1ccccc1F)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000072308975 557329829 /nfs/dbraw/zinc/32/98/29/557329829.db2.gz MRTKZFGXIMCSRG-QGZVFWFLSA-N 1 2 431.512 2.248 50 0 IEAALO O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000023642500 557370208 /nfs/dbraw/zinc/37/02/08/557370208.db2.gz LQYONNLRGXIXMM-UHFFFAOYSA-N 1 2 448.951 2.118 50 0 IEAALO O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000023805814 557376006 /nfs/dbraw/zinc/37/60/06/557376006.db2.gz OGOBHEPTDWNIEU-UHFFFAOYSA-N 1 2 449.555 2.437 50 0 IEAALO Cc1noc([C@H]2CCC[N@@H+]([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2)n1 ZINC000105727794 557510277 /nfs/dbraw/zinc/51/02/77/557510277.db2.gz DZTFHPZJAJKDOH-PWSUYJOCSA-N 1 2 425.411 2.118 50 0 IEAALO Cc1noc([C@H]2CCC[N@H+]([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2)n1 ZINC000105727794 557510281 /nfs/dbraw/zinc/51/02/81/557510281.db2.gz DZTFHPZJAJKDOH-PWSUYJOCSA-N 1 2 425.411 2.118 50 0 IEAALO CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000040047144 557677252 /nfs/dbraw/zinc/67/72/52/557677252.db2.gz WOCFMQCXMHSNHK-FQEVSTJZSA-N 1 2 447.557 2.223 50 0 IEAALO CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000040047144 557677255 /nfs/dbraw/zinc/67/72/55/557677255.db2.gz WOCFMQCXMHSNHK-FQEVSTJZSA-N 1 2 447.557 2.223 50 0 IEAALO C[C@@H](C(=O)N1CCCCC1)[N@@H+]1CCCN(S(=O)(=O)c2cccc3cnccc32)CC1 ZINC000225843223 557784233 /nfs/dbraw/zinc/78/42/33/557784233.db2.gz LSQXHACWVQXYMM-SFHVURJKSA-N 1 2 430.574 2.332 50 0 IEAALO C[C@@H](C(=O)N1CCCCC1)[N@H+]1CCCN(S(=O)(=O)c2cccc3cnccc32)CC1 ZINC000225843223 557784236 /nfs/dbraw/zinc/78/42/36/557784236.db2.gz LSQXHACWVQXYMM-SFHVURJKSA-N 1 2 430.574 2.332 50 0 IEAALO CCn1cnnc1[C@H]1C[N@H+](C[C@@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)CCO1 ZINC000242183950 557847285 /nfs/dbraw/zinc/84/72/85/557847285.db2.gz XDDMIFNEPZOGQI-RTBURBONSA-N 1 2 430.553 2.450 50 0 IEAALO CCn1cnnc1[C@H]1C[N@@H+](C[C@@H](CNC(=O)OC(C)(C)C)Cc2cccnc2)CCO1 ZINC000242183950 557847287 /nfs/dbraw/zinc/84/72/87/557847287.db2.gz XDDMIFNEPZOGQI-RTBURBONSA-N 1 2 430.553 2.450 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018709115 557855611 /nfs/dbraw/zinc/85/56/11/557855611.db2.gz ZGWLOVMVSBVBOC-OXQOHEQNSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018709115 557855613 /nfs/dbraw/zinc/85/56/13/557855613.db2.gz ZGWLOVMVSBVBOC-OXQOHEQNSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018709115 557855616 /nfs/dbraw/zinc/85/56/16/557855616.db2.gz ZGWLOVMVSBVBOC-OXQOHEQNSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018709115 557855618 /nfs/dbraw/zinc/85/56/18/557855618.db2.gz ZGWLOVMVSBVBOC-OXQOHEQNSA-N 1 2 445.516 2.141 50 0 IEAALO CC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000013109453 562984452 /nfs/dbraw/zinc/98/44/52/562984452.db2.gz GWKAADBCCLABLR-VMPITWQZSA-N 1 2 441.553 2.025 50 0 IEAALO Cc1[nH+]c2ccccc2n1[C@H]1CCN(S(=O)(=O)c2ccc(F)c(-c3nn[nH]n3)c2)C1 ZINC000585149225 568627297 /nfs/dbraw/zinc/62/72/97/568627297.db2.gz PCTJMKKCKMPMGF-ZDUSSCGKSA-N 1 2 427.465 2.300 50 0 IEAALO COc1cccc(OC)c1C[N@H+]1CCc2c(C(=O)N3CCCC3)c(OC)cc(=O)n2CC1 ZINC000299756380 568755545 /nfs/dbraw/zinc/75/55/45/568755545.db2.gz HGXHKPZTQBJXOO-UHFFFAOYSA-N 1 2 441.528 2.168 50 0 IEAALO COc1cccc(OC)c1C[N@@H+]1CCc2c(C(=O)N3CCCC3)c(OC)cc(=O)n2CC1 ZINC000299756380 568755547 /nfs/dbraw/zinc/75/55/47/568755547.db2.gz HGXHKPZTQBJXOO-UHFFFAOYSA-N 1 2 441.528 2.168 50 0 IEAALO CC[NH+]1CCN(C(=O)[C@@H]2Cc3nc(NC(=O)c4ccc(F)cc4)sc3C(=O)C2)CC1 ZINC000299795483 568757891 /nfs/dbraw/zinc/75/78/91/568757891.db2.gz LSKBVCSPJMSHDX-CQSZACIVSA-N 1 2 430.505 2.444 50 0 IEAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1cccnc1 ZINC000263618475 568777598 /nfs/dbraw/zinc/77/75/98/568777598.db2.gz TZBCFEYFEKSQQI-JOCHJYFZSA-N 1 2 436.491 2.478 50 0 IEAALO CCN(CC)c1ccc2nnc(CCC(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)n2n1 ZINC000015678826 568805472 /nfs/dbraw/zinc/80/54/72/568805472.db2.gz LVXZCSNKGNGQTK-UHFFFAOYSA-N 1 2 437.548 2.374 50 0 IEAALO CC1CC[NH+](CCNC(=O)c2nc(CS(=O)(=O)c3ccc(Cl)cc3)no2)CC1 ZINC000015786814 568836390 /nfs/dbraw/zinc/83/63/90/568836390.db2.gz STWXXMVUIWMKIA-UHFFFAOYSA-N 1 2 426.926 2.159 50 0 IEAALO COc1ccc(C[NH+]2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)cc1F ZINC000012948313 568871608 /nfs/dbraw/zinc/87/16/08/568871608.db2.gz LEWDRURXLDZUKF-UHFFFAOYSA-N 1 2 446.523 2.123 50 0 IEAALO Cc1ccnc(Nc2cc(N3CCN(C(=O)CNC(=O)c4ccccc4)CC3)[nH+]c(C)n2)c1 ZINC000090607942 568890727 /nfs/dbraw/zinc/89/07/27/568890727.db2.gz DQXWOQMHHQGDFP-UHFFFAOYSA-N 1 2 445.527 2.311 50 0 IEAALO COc1cc(/C=C/C(=O)N2CCCSC[C@H]2C[NH+]2CCOCC2)cc(OC)c1OC ZINC000090609072 568891406 /nfs/dbraw/zinc/89/14/06/568891406.db2.gz KNWKLEACNLUAOQ-DUMMIQTOSA-N 1 2 436.574 2.392 50 0 IEAALO O=C1CCC(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccco2)[NH+]2CCSCC2)cc1 ZINC000245053526 568902618 /nfs/dbraw/zinc/90/26/18/568902618.db2.gz OYFQORLFHNPEEI-QGZVFWFLSA-N 1 2 449.554 2.001 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3CCC[N@@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245327783 568915116 /nfs/dbraw/zinc/91/51/16/568915116.db2.gz RCOXOIANDIFCLC-LWYYNNOASA-N 1 2 436.439 2.447 50 0 IEAALO COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3CCC[N@H+]3[C@@H](C(=O)c3ccc(F)cc3)[C@H]2C1=O ZINC000245327783 568915117 /nfs/dbraw/zinc/91/51/17/568915117.db2.gz RCOXOIANDIFCLC-LWYYNNOASA-N 1 2 436.439 2.447 50 0 IEAALO COc1cc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccc(F)cc3F)CC2)cc(OC)c1 ZINC000089423947 568924665 /nfs/dbraw/zinc/92/46/65/568924665.db2.gz HHEIALDHRWWPPV-UHFFFAOYSA-N 1 2 447.482 2.446 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000036163074 568967775 /nfs/dbraw/zinc/96/77/75/568967775.db2.gz HTIRTVKGVHRZQS-XLIONFOSSA-N 1 2 429.517 2.441 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000036163074 568967778 /nfs/dbraw/zinc/96/77/78/568967778.db2.gz HTIRTVKGVHRZQS-XLIONFOSSA-N 1 2 429.517 2.441 50 0 IEAALO CC[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C[C@@H](O)COC(C)C ZINC000036206848 568972719 /nfs/dbraw/zinc/97/27/19/568972719.db2.gz OTTRAICQIUBQKW-CQSZACIVSA-N 1 2 425.551 2.466 50 0 IEAALO CC[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C[C@@H](O)COC(C)C ZINC000036206848 568972720 /nfs/dbraw/zinc/97/27/20/568972720.db2.gz OTTRAICQIUBQKW-CQSZACIVSA-N 1 2 425.551 2.466 50 0 IEAALO O=C(COCc1ccccc1)N1CC[NH+]([C@@H](C(=O)NC[C@@H]2CCCO2)C2CCCC2)CC1 ZINC000036253850 568984619 /nfs/dbraw/zinc/98/46/19/568984619.db2.gz XEOFLYYQWGAHHI-LADGPHEKSA-N 1 2 443.588 2.201 50 0 IEAALO Cc1ccccc1S(=O)(=O)N1CCC2(CC1)NCC[NH+]=C2NCc1cccc(F)c1 ZINC000065074746 569099106 /nfs/dbraw/zinc/09/91/06/569099106.db2.gz JTPNXTJQJPKOLT-UHFFFAOYSA-N 1 2 430.549 2.449 50 0 biogenic IEAALO COc1ccccc1CNC1=[NH+]CCNC12CCN(S(=O)(=O)c1cccs1)CC2 ZINC000065074771 569099135 /nfs/dbraw/zinc/09/91/35/569099135.db2.gz NFNCFTPDTWAQGK-UHFFFAOYSA-N 1 2 434.587 2.072 50 0 biogenic IEAALO COc1ccccc1N1CC[NH+](Cc2nc(-c3ccc(N4CCOCC4)nc3)no2)CC1 ZINC000065216332 569117081 /nfs/dbraw/zinc/11/70/81/569117081.db2.gz GFPJHVQVNBFWBI-UHFFFAOYSA-N 1 2 436.516 2.299 50 0 IEAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCN(C(=O)NC)C1 ZINC000065292096 569130318 /nfs/dbraw/zinc/13/03/18/569130318.db2.gz KZLZAURANNOVSS-JOCHJYFZSA-N 1 2 434.606 2.066 50 0 IEAALO COCCOCCOc1ccc(C[NH+]2CCN(CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1 ZINC000170607368 569144281 /nfs/dbraw/zinc/14/42/81/569144281.db2.gz LQPNRPJEKZMWCV-VXKWHMMOSA-N 1 2 447.620 2.351 50 0 IEAALO COCCOCCOc1ccc(CN2CC[NH+](CC(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1 ZINC000170607368 569144283 /nfs/dbraw/zinc/14/42/83/569144283.db2.gz LQPNRPJEKZMWCV-VXKWHMMOSA-N 1 2 447.620 2.351 50 0 IEAALO COc1ccc(C[NH+]2CCN(C(=O)CCNC(=O)c3ccccc3C)CC2)cc1OC ZINC000089689122 569161369 /nfs/dbraw/zinc/16/13/69/569161369.db2.gz IXXUMRSWWBJPCR-UHFFFAOYSA-N 1 2 425.529 2.477 50 0 IEAALO COc1cn(CC(=O)NCc2ccco2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974699 569168598 /nfs/dbraw/zinc/16/85/98/569168598.db2.gz BGDRGXODEBWYLH-UHFFFAOYSA-N 1 2 436.512 2.089 50 0 IEAALO Cn1c2nc(NCCCn3cc[nH+]c3)n(Cc3cccc4ccccc43)c2c(=O)n(C)c1=O ZINC000006444926 569178443 /nfs/dbraw/zinc/17/84/43/569178443.db2.gz LVBFAMOACYSXAH-UHFFFAOYSA-N 1 2 443.511 2.334 50 0 IEAALO COc1ccc(N2C(=O)N[C@H](CC(=O)N[C@@H](c3[nH+]ccn3C)c3ccccc3)C2=O)cc1 ZINC000252509934 569188469 /nfs/dbraw/zinc/18/84/69/569188469.db2.gz YYTSFLYMBRINAV-UYAOXDASSA-N 1 2 433.468 2.354 50 0 IEAALO O=C(N[C@@H]1CCCN(c2ccccc2)C1=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)C1CCCCC1 ZINC000253404167 569265189 /nfs/dbraw/zinc/26/51/89/569265189.db2.gz GKEKUCXQXDUGBW-NHCUHLMSSA-N 1 2 437.544 2.329 50 0 IEAALO O=C(N[C@@H]1CCCN(c2ccccc2)C1=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)C1CCCCC1 ZINC000253404167 569265191 /nfs/dbraw/zinc/26/51/91/569265191.db2.gz GKEKUCXQXDUGBW-NHCUHLMSSA-N 1 2 437.544 2.329 50 0 IEAALO O=C(N[C@@H]1CCCN(c2ccccc2)C1=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C1CCCCC1 ZINC000253404169 569265210 /nfs/dbraw/zinc/26/52/10/569265210.db2.gz GKEKUCXQXDUGBW-RTWAWAEBSA-N 1 2 437.544 2.329 50 0 IEAALO O=C(N[C@@H]1CCCN(c2ccccc2)C1=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C1CCCCC1 ZINC000253404169 569265212 /nfs/dbraw/zinc/26/52/12/569265212.db2.gz GKEKUCXQXDUGBW-RTWAWAEBSA-N 1 2 437.544 2.329 50 0 IEAALO O=C(CNS(=O)(=O)c1c(F)cccc1F)NC[C@@H](c1ccco1)[NH+]1CCCCC1 ZINC000253415395 569266337 /nfs/dbraw/zinc/26/63/37/569266337.db2.gz KQHQPUZIEUDONH-INIZCTEOSA-N 1 2 427.473 2.180 50 0 IEAALO C[NH+]1CCN(C(=O)c2ccccc2NC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000013387796 569315348 /nfs/dbraw/zinc/31/53/48/569315348.db2.gz IENGVWAPSPQHSM-UHFFFAOYSA-N 1 2 434.496 2.089 50 0 IEAALO O=C(OCc1ccccc1)N1CCC[C@@H](S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000078805961 569318972 /nfs/dbraw/zinc/31/89/72/569318972.db2.gz IVVCIEVCRYYIRN-HXUWFJFHSA-N 1 2 444.557 2.335 50 0 IEAALO CCOc1nc(N2CC[NH+](CC(=O)N3CCCCCC3)CC2)ncc1Br ZINC000079092118 569325087 /nfs/dbraw/zinc/32/50/87/569325087.db2.gz OPWSSHSFWGBWJY-UHFFFAOYSA-N 1 2 426.359 2.162 50 0 IEAALO C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c(Cl)c2)C1=O ZINC000019797451 569329688 /nfs/dbraw/zinc/32/96/88/569329688.db2.gz UNKVMBUMCWKVDQ-AWEZNQCLSA-N 1 2 448.932 2.010 50 0 IEAALO CCOC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000020111411 569334658 /nfs/dbraw/zinc/33/46/58/569334658.db2.gz FUYJFLPFIHTCKS-SFHVURJKSA-N 1 2 437.456 2.154 50 0 biogenic IEAALO CCOC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000020111411 569334659 /nfs/dbraw/zinc/33/46/59/569334659.db2.gz FUYJFLPFIHTCKS-SFHVURJKSA-N 1 2 437.456 2.154 50 0 biogenic IEAALO CC(=O)[C@H](NC(=O)CN1CC[NH+](Cc2ccc(OCC(F)(F)F)cc2)CC1)C(C)C ZINC000095405700 569364422 /nfs/dbraw/zinc/36/44/22/569364422.db2.gz ZXFWJKZHOAHKCO-HXUWFJFHSA-N 1 2 429.483 2.475 50 0 IEAALO O=C(CCn1c(=O)oc2ccccc21)N1CC[NH+]([C@H]2CCCN(c3ccccc3)C2=O)CC1 ZINC000095998383 569379104 /nfs/dbraw/zinc/37/91/04/569379104.db2.gz DARFEBDLBFRDDU-NRFANRHFSA-N 1 2 448.523 2.324 50 0 IEAALO O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000096231184 569387505 /nfs/dbraw/zinc/38/75/05/569387505.db2.gz QRVYHFSDAUXEID-CGIBVWHJSA-N 1 2 432.524 2.355 50 0 IEAALO CCOc1ccc(C[NH+]2CCN(C(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]34)CC2)cc1 ZINC000097160113 569403148 /nfs/dbraw/zinc/40/31/48/569403148.db2.gz SVEFMSXPECZKSZ-URVUXULASA-N 1 2 446.617 2.455 50 0 IEAALO CCn1c(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952331 569428476 /nfs/dbraw/zinc/42/84/76/569428476.db2.gz JDTUGAIGYURWGS-UHFFFAOYSA-N 1 2 437.331 2.072 50 0 IEAALO COc1ccc(Cl)cc1NC(=O)C(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000056998015 569428950 /nfs/dbraw/zinc/42/89/50/569428950.db2.gz JDSHWNOHPNCZAA-UHFFFAOYSA-N 1 2 434.899 2.365 50 0 IEAALO COc1ccc(C(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1S(=O)(=O)NC1CC1 ZINC000057331727 569431145 /nfs/dbraw/zinc/43/11/45/569431145.db2.gz KXWDWCHCTLUUTM-UHFFFAOYSA-N 1 2 435.571 2.155 50 0 IEAALO O=C(c1cc(-n2cnnn2)ccc1Cl)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000031811015 569457721 /nfs/dbraw/zinc/45/77/21/569457721.db2.gz SHGRLASSMJYWII-UHFFFAOYSA-N 1 2 426.864 2.002 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3ccc(OCC)cc3)C2C(=O)OC)CC1 ZINC000067287171 569467027 /nfs/dbraw/zinc/46/70/27/569467027.db2.gz DCRWTZGIJFMTIF-FQEVSTJZSA-N 1 2 445.516 2.141 50 0 IEAALO C[C@H](C(=O)NCCc1cccs1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008853302 569479580 /nfs/dbraw/zinc/47/95/80/569479580.db2.gz XSOSLLAXZYEWLB-MRXNPFEDSA-N 1 2 439.578 2.331 50 0 IEAALO C[C@H](C(=O)NCCc1cccs1)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008853302 569479581 /nfs/dbraw/zinc/47/95/81/569479581.db2.gz XSOSLLAXZYEWLB-MRXNPFEDSA-N 1 2 439.578 2.331 50 0 IEAALO Cc1ccc(NC(=O)C[N@@H+]2CCC[C@@H]2c2ccc[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000040135418 569490716 /nfs/dbraw/zinc/49/07/16/569490716.db2.gz DIUARAUDKCZJNH-LJQANCHMSA-N 1 2 432.546 2.120 50 0 IEAALO Cc1ccc(NC(=O)C[N@H+]2CCC[C@@H]2c2ccc[nH]2)cc1S(=O)(=O)N1CCOCC1 ZINC000040135418 569490717 /nfs/dbraw/zinc/49/07/17/569490717.db2.gz DIUARAUDKCZJNH-LJQANCHMSA-N 1 2 432.546 2.120 50 0 IEAALO Cc1noc(C2CC[NH+]([C@@H](C)C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)CC2)n1 ZINC000040156390 569494065 /nfs/dbraw/zinc/49/40/65/569494065.db2.gz DUXOVCLWSPRMEX-AWEZNQCLSA-N 1 2 435.550 2.271 50 0 IEAALO Cc1noc(C2CC[NH+]([C@H](C)C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)CC2)n1 ZINC000040156391 569494101 /nfs/dbraw/zinc/49/41/01/569494101.db2.gz DUXOVCLWSPRMEX-CQSZACIVSA-N 1 2 435.550 2.271 50 0 IEAALO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCn2c(C)[nH+]c3ccccc32)CC1 ZINC000009208725 569511474 /nfs/dbraw/zinc/51/14/74/569511474.db2.gz OBOWYFAQERGVEA-UHFFFAOYSA-N 1 2 445.545 2.167 50 0 IEAALO O=C(C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccccc1C(=O)NC1CC1 ZINC000009253581 569516175 /nfs/dbraw/zinc/51/61/75/569516175.db2.gz CJLUBVJBFKNHOI-UHFFFAOYSA-N 1 2 433.512 2.497 50 0 IEAALO COc1ccc(OC)c([C@@H]2CCC[N@@H+]2CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1 ZINC000009315042 569522065 /nfs/dbraw/zinc/52/20/65/569522065.db2.gz UUQNAGNQVAODIC-KRWDZBQOSA-N 1 2 430.505 2.127 50 0 IEAALO COc1ccc(OC)c([C@@H]2CCC[N@H+]2CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c1 ZINC000009315042 569522066 /nfs/dbraw/zinc/52/20/66/569522066.db2.gz UUQNAGNQVAODIC-KRWDZBQOSA-N 1 2 430.505 2.127 50 0 IEAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(OC)c1 ZINC000009364462 569526021 /nfs/dbraw/zinc/52/60/21/569526021.db2.gz VVUHLRCSAXWIMN-KRWDZBQOSA-N 1 2 430.505 2.127 50 0 IEAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(OC)c1 ZINC000009364462 569526022 /nfs/dbraw/zinc/52/60/22/569526022.db2.gz VVUHLRCSAXWIMN-KRWDZBQOSA-N 1 2 430.505 2.127 50 0 IEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000009378111 569527549 /nfs/dbraw/zinc/52/75/49/569527549.db2.gz GREZEMOIRSDASU-GOSISDBHSA-N 1 2 442.541 2.232 50 0 IEAALO CCOC(=O)N1CCN(C(=O)CSc2[nH+]cnc3c2cnn3-c2ccccc2)CC1 ZINC000009384208 569528412 /nfs/dbraw/zinc/52/84/12/569528412.db2.gz NIWVYGPZMVIZER-UHFFFAOYSA-N 1 2 426.502 2.208 50 0 IEAALO COc1ccccc1N1CCN(C(=O)C2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)CC1 ZINC000070637939 569548956 /nfs/dbraw/zinc/54/89/56/569548956.db2.gz PWWAPEBCCMFCOB-UHFFFAOYSA-N 1 2 447.543 2.236 50 0 IEAALO C[C@H](C(=O)NCc1ccc(F)cc1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000010228489 569579272 /nfs/dbraw/zinc/57/92/72/569579272.db2.gz HUPJVQWMZBCBQF-MRXNPFEDSA-N 1 2 437.512 2.366 50 0 IEAALO C[C@H](C(=O)NCc1ccc(F)cc1)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000010228489 569579273 /nfs/dbraw/zinc/57/92/73/569579273.db2.gz HUPJVQWMZBCBQF-MRXNPFEDSA-N 1 2 437.512 2.366 50 0 IEAALO Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2C)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010233356 569579543 /nfs/dbraw/zinc/57/95/43/569579543.db2.gz BTZZHHOGOXIAIP-UHFFFAOYSA-N 1 2 431.500 2.101 50 0 IEAALO Cc1cn2c(nc3c2c(=O)n(Cc2cc(C)ccc2C)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010233358 569579595 /nfs/dbraw/zinc/57/95/95/569579595.db2.gz ZOJIMGVYSVGTDZ-UHFFFAOYSA-N 1 2 445.527 2.410 50 0 IEAALO O=S(=O)(Nc1cnc(N2CCN(c3cccc[nH+]3)CC2)nc1)c1cc(F)ccc1F ZINC000077196726 569586083 /nfs/dbraw/zinc/58/60/83/569586083.db2.gz KACPGZDRGXSRDU-UHFFFAOYSA-N 1 2 432.456 2.277 50 0 IEAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ncccn4)CC3)C2)nc[nH+]1 ZINC000065242387 569588226 /nfs/dbraw/zinc/58/82/26/569588226.db2.gz YSCFEXMJCPHVEQ-IBGZPJMESA-N 1 2 438.580 2.434 50 0 IEAALO CCCNc1cc(N2CCC[C@@H](CCC(=O)N3CCN(c4ncccn4)CC3)C2)[nH+]cn1 ZINC000065242387 569588227 /nfs/dbraw/zinc/58/82/27/569588227.db2.gz YSCFEXMJCPHVEQ-IBGZPJMESA-N 1 2 438.580 2.434 50 0 IEAALO CCOc1ccc([C@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(C(N)=O)CC2)cc1OC ZINC000022627594 122357361 /nfs/dbraw/zinc/35/73/61/122357361.db2.gz LYXGAPMKYAXRKN-QGZVFWFLSA-N 1 2 445.545 2.499 50 0 IEAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000013114778 132344943 /nfs/dbraw/zinc/34/49/43/132344943.db2.gz SJRROOIGIRJPSM-QMHKHESXSA-N 1 2 442.564 2.058 50 0 IEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000022531070 518726265 /nfs/dbraw/zinc/72/62/65/518726265.db2.gz ISRONTRUCJQLLG-UHFFFAOYSA-N 1 2 432.384 2.060 50 0 IEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1 ZINC000022531070 518726273 /nfs/dbraw/zinc/72/62/73/518726273.db2.gz ISRONTRUCJQLLG-UHFFFAOYSA-N 1 2 432.384 2.060 50 0 IEAALO CC(C)N(Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1)Cc1[nH+]ccn1C ZINC000012316695 519662954 /nfs/dbraw/zinc/66/29/54/519662954.db2.gz GNYZHRHFQATZLI-LJQANCHMSA-N 1 2 435.594 2.390 50 0 IEAALO CC(C)Oc1ccc(C(=O)NCCS(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000012422795 519778709 /nfs/dbraw/zinc/77/87/09/519778709.db2.gz QNADGOWNYOPDNA-UHFFFAOYSA-N 1 2 445.585 2.351 50 0 IEAALO CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000021934919 519821234 /nfs/dbraw/zinc/82/12/34/519821234.db2.gz JRIVXKUMTHVIKR-QFIPXVFZSA-N 1 2 445.585 2.138 50 0 IEAALO CCOc1ccccc1-n1c(=O)[nH]c(=O)c([C@H]2[NH2+]CCc3c4cc(OC)ccc4[nH]c32)c1O ZINC000020610541 521443288 /nfs/dbraw/zinc/44/32/88/521443288.db2.gz VECJQAXMDOPELG-OAQYLSRUSA-N 1 2 448.479 2.355 50 0 biogenic IEAALO CC[C@H](c1nnc(SCC(=O)N2CCC[C@@H](C(N)=O)C2)n1Cc1ccccc1)[NH+](C)C ZINC000024144103 522979226 /nfs/dbraw/zinc/97/92/26/522979226.db2.gz PLNMYUWOKVLXGJ-QZTJIDSGSA-N 1 2 444.605 2.155 50 0 IEAALO CN1C(=O)Cc2cc(S(=O)(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)ccc21 ZINC000020556727 523713730 /nfs/dbraw/zinc/71/37/30/523713730.db2.gz MQRJBMFVKDTEDM-UHFFFAOYSA-N 1 2 449.960 2.244 50 0 IEAALO COc1ccc(C[NH+]2CCN(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000022810400 524031975 /nfs/dbraw/zinc/03/19/75/524031975.db2.gz CNUWRWQLYLINGB-GOSISDBHSA-N 1 2 425.529 2.461 50 0 IEAALO COc1ccc(C[N@H+]2CCc3c(C(=O)NCCC(C)C)c(OC)cc(=O)n3CC2)cc1O ZINC000020453326 524038241 /nfs/dbraw/zinc/03/82/41/524038241.db2.gz YVUMDMKZEMBFGH-UHFFFAOYSA-N 1 2 443.544 2.405 50 0 IEAALO COc1ccc(C[N@@H+]2CCc3c(C(=O)NCCC(C)C)c(OC)cc(=O)n3CC2)cc1O ZINC000020453326 524038243 /nfs/dbraw/zinc/03/82/43/524038243.db2.gz YVUMDMKZEMBFGH-UHFFFAOYSA-N 1 2 443.544 2.405 50 0 IEAALO Cc1ccc(C2=NC3(CC[NH+](CC(=O)Nc4ccc5c(c4)OCCO5)CC3)NC2=O)cc1C ZINC000035430836 524230251 /nfs/dbraw/zinc/23/02/51/524230251.db2.gz CHPPMYOHXXLHJO-UHFFFAOYSA-N 1 2 448.523 2.424 50 0 biogenic IEAALO COc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035907734 524690104 /nfs/dbraw/zinc/69/01/04/524690104.db2.gz VPBKIFQNIUDKBH-MRXNPFEDSA-N 1 2 433.530 2.037 50 0 IEAALO C[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000021521512 525062268 /nfs/dbraw/zinc/06/22/68/525062268.db2.gz GQJYIVQJGONASC-SGGRRFJASA-N 1 2 426.561 2.256 50 0 IEAALO Cc1cc(N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)nc(C(C)C)[nH+]1 ZINC000021673905 525082599 /nfs/dbraw/zinc/08/25/99/525082599.db2.gz CSMCGWYGUVLAFX-UHFFFAOYSA-N 1 2 430.578 2.415 50 0 IEAALO C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C)c1ccc(-n2cc[nH+]c2)cc1 ZINC000012580529 525313510 /nfs/dbraw/zinc/31/35/10/525313510.db2.gz ZTQWLSQHKJVLBT-MRXNPFEDSA-N 1 2 427.530 2.486 50 0 IEAALO Cc1[nH]c(C)c(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c1C(=O)N1CCCC1 ZINC000020989772 525412194 /nfs/dbraw/zinc/41/21/94/525412194.db2.gz RZTFONFCFJIPKP-UHFFFAOYSA-N 1 2 430.574 2.374 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CCC3(CC2)[NH2+][C@@H](C(C)C)C(=O)N3C[C@H]2CCCO2)cc1 ZINC000036024543 525524068 /nfs/dbraw/zinc/52/40/68/525524068.db2.gz WSSATVDXVISJNP-QUCCMNQESA-N 1 2 435.590 2.111 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)COc3ccc4c(c3)CCC4)CC2)cc1 ZINC000023109818 525544834 /nfs/dbraw/zinc/54/48/34/525544834.db2.gz RPBYMMKTUXVUSF-OAQYLSRUSA-N 1 2 430.570 2.230 50 0 IEAALO O=C(NCC[NH+]1CCOCC1)c1cnn(-c2ncc3c(n2)-c2ccccc2CC3)c1C1CC1 ZINC000020821419 526321246 /nfs/dbraw/zinc/32/12/46/526321246.db2.gz FXMSAWBNZMPALL-UHFFFAOYSA-N 1 2 444.539 2.367 50 0 IEAALO Cc1noc(C)c1S(=O)(=O)N1CCC[N@@H+]([C@@H](C(=O)N2CCCC2)c2ccccc2)CC1 ZINC000021901062 526550395 /nfs/dbraw/zinc/55/03/95/526550395.db2.gz NAGIMPIZDRZLJR-HXUWFJFHSA-N 1 2 446.573 2.352 50 0 IEAALO Cc1noc(C)c1S(=O)(=O)N1CCC[N@H+]([C@@H](C(=O)N2CCCC2)c2ccccc2)CC1 ZINC000021901062 526550397 /nfs/dbraw/zinc/55/03/97/526550397.db2.gz NAGIMPIZDRZLJR-HXUWFJFHSA-N 1 2 446.573 2.352 50 0 IEAALO O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccccc1C[NH+]1CCOCC1 ZINC000023956537 526830150 /nfs/dbraw/zinc/83/01/50/526830150.db2.gz GARJYUFSLHSNQU-UHFFFAOYSA-N 1 2 425.573 2.468 50 0 IEAALO O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(-n3cc[nH+]c3)ncn2)CC1 ZINC000035598179 527270735 /nfs/dbraw/zinc/27/07/35/527270735.db2.gz LCZGVVJFUKIAOD-UHFFFAOYSA-N 1 2 438.435 2.192 50 0 IEAALO O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015766481 527353890 /nfs/dbraw/zinc/35/38/90/527353890.db2.gz GFZSKNYCXRBCHS-UHFFFAOYSA-N 1 2 429.860 2.321 50 0 IEAALO Nc1c(C(=O)NCC[NH+]2CCOCC2)c2nc3ccccc3nc2n1-c1cccc(F)c1 ZINC000021540318 527425956 /nfs/dbraw/zinc/42/59/56/527425956.db2.gz CMWWMQNKLYFPIE-UHFFFAOYSA-N 1 2 434.475 2.357 50 0 IEAALO Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4cc(F)ccc4C)CC3)ncn2)c1C ZINC000091402429 527460492 /nfs/dbraw/zinc/46/04/92/527460492.db2.gz YLFWUNPFZKDZCB-UHFFFAOYSA-N 1 2 430.509 2.238 50 0 IEAALO O=C(/C=C\c1cnn(Cc2ccccc2)c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000096925266 527660031 /nfs/dbraw/zinc/66/00/31/527660031.db2.gz GLYQAYMAXTZXFO-KHPPLWFESA-N 1 2 435.572 2.491 50 0 IEAALO CC[N@H+](CC(=O)Nc1cccc(OC)c1)CC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000008720816 535776674 /nfs/dbraw/zinc/77/66/74/535776674.db2.gz DWWVQXMUCPHCOL-UHFFFAOYSA-N 1 2 428.508 2.444 50 0 IEAALO CC[N@@H+](CC(=O)Nc1cccc(OC)c1)CC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000008720816 535776677 /nfs/dbraw/zinc/77/66/77/535776677.db2.gz DWWVQXMUCPHCOL-UHFFFAOYSA-N 1 2 428.508 2.444 50 0 IEAALO CN1OC[C@@H](S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1cc(F)ccc1F ZINC000034739394 555891696 /nfs/dbraw/zinc/89/16/96/555891696.db2.gz MALZVKWRVCEJGF-NHCUHLMSSA-N 1 2 437.512 2.399 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)c3c[nH]c4ccccc43)nc2)CC1 ZINC000034892423 555927303 /nfs/dbraw/zinc/92/73/03/555927303.db2.gz RIBLQEYYXWXUKG-UHFFFAOYSA-N 1 2 430.555 2.474 50 0 IEAALO CC1CCC2(CC1)OC[C@H](C(=O)NCC[NH+]1CCOCC1)N2C(=O)c1ccc(F)cc1 ZINC000034920286 555931145 /nfs/dbraw/zinc/93/11/45/555931145.db2.gz YXPJNHGWWNFCRC-WEQDKIBNSA-N 1 2 433.524 2.022 50 0 IEAALO CCOC(=O)[C@H]1CCCC[N@@H+]1[C@H]1CCC(=O)N(CCS(=O)(=O)c2ccccc2)CC1 ZINC000015000874 556296955 /nfs/dbraw/zinc/29/69/55/556296955.db2.gz NECPHETYOPGPKZ-AZUAARDMSA-N 1 2 436.574 2.259 50 0 IEAALO CCOC(=O)[C@H]1CCCC[N@H+]1[C@H]1CCC(=O)N(CCS(=O)(=O)c2ccccc2)CC1 ZINC000015000874 556296959 /nfs/dbraw/zinc/29/69/59/556296959.db2.gz NECPHETYOPGPKZ-AZUAARDMSA-N 1 2 436.574 2.259 50 0 IEAALO O=C(CCCN1C(=O)c2ccccc2C1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013838715 556317180 /nfs/dbraw/zinc/31/71/80/556317180.db2.gz UQOORZPAEIDJPB-UHFFFAOYSA-N 1 2 435.480 2.136 50 0 IEAALO COc1ccccc1C[N@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C ZINC000032753378 556322442 /nfs/dbraw/zinc/32/24/42/556322442.db2.gz MTNRDSDZZWMNPT-UHFFFAOYSA-N 1 2 434.562 2.082 50 0 IEAALO COc1ccccc1C[N@@H+](C)CC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1N(C)C ZINC000032753378 556322446 /nfs/dbraw/zinc/32/24/46/556322446.db2.gz MTNRDSDZZWMNPT-UHFFFAOYSA-N 1 2 434.562 2.082 50 0 IEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@H+](Cc3cccc(O)c3)C2)nn1 ZINC000011814589 556357936 /nfs/dbraw/zinc/35/79/36/556357936.db2.gz KITOWFLGDYCBDM-RXVVDRJESA-N 1 2 441.532 2.425 50 0 IEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@@H+](Cc3cccc(O)c3)C2)nn1 ZINC000011814589 556357939 /nfs/dbraw/zinc/35/79/39/556357939.db2.gz KITOWFLGDYCBDM-RXVVDRJESA-N 1 2 441.532 2.425 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](Cc2nc3ccccc3c(N3CCCN(C(C)=O)CC3)n2)C1 ZINC000012079721 556398562 /nfs/dbraw/zinc/39/85/62/556398562.db2.gz NUUKULOCOWZWNW-IBGZPJMESA-N 1 2 439.560 2.464 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](Cc2nc3ccccc3c(N3CCCN(C(C)=O)CC3)n2)C1 ZINC000012079721 556398565 /nfs/dbraw/zinc/39/85/65/556398565.db2.gz NUUKULOCOWZWNW-IBGZPJMESA-N 1 2 439.560 2.464 50 0 IEAALO Cc1noc(C)c1S(=O)(=O)N1CC[NH+](C[C@H](O)CO[C@H]2CCCc3ccccc32)CC1 ZINC000032814830 556400568 /nfs/dbraw/zinc/40/05/68/556400568.db2.gz NAZQBZALMHKPGN-FPOVZHCZSA-N 1 2 449.573 2.053 50 0 IEAALO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1c[nH]c(C)n1)CC2 ZINC000014540991 556425584 /nfs/dbraw/zinc/42/55/84/556425584.db2.gz HHHKWKBJTVGBDS-UHFFFAOYSA-N 1 2 441.532 2.172 50 0 IEAALO COc1ccccc1[C@@H](NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1[nH+]ccn1C ZINC000032842418 556427941 /nfs/dbraw/zinc/42/79/41/556427941.db2.gz XIDGYZXIPCJVBX-HXUWFJFHSA-N 1 2 440.525 2.270 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)NC[C@@H]3COc4ccccc4O3)CC2)c1 ZINC000032843783 556428874 /nfs/dbraw/zinc/42/88/74/556428874.db2.gz XYIDPAWNHAGWSY-LJQANCHMSA-N 1 2 427.501 2.371 50 0 IEAALO Cc1nc(CN2C[C@@H](OCc3ccncc3)C[N@@H+](Cc3cn(C)nc3C)CC2=O)cs1 ZINC000014742501 556439454 /nfs/dbraw/zinc/43/94/54/556439454.db2.gz FNVMRXUWFBWTHP-NRFANRHFSA-N 1 2 440.573 2.318 50 0 IEAALO Cc1nc(CN2C[C@@H](OCc3ccncc3)C[N@H+](Cc3cn(C)nc3C)CC2=O)cs1 ZINC000014742501 556439456 /nfs/dbraw/zinc/43/94/56/556439456.db2.gz FNVMRXUWFBWTHP-NRFANRHFSA-N 1 2 440.573 2.318 50 0 IEAALO Cc1c(C[N@@H+]2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)cnn1C ZINC000014753241 556444062 /nfs/dbraw/zinc/44/40/62/556444062.db2.gz FYFLICFKMVSOBD-UHFFFAOYSA-N 1 2 425.562 2.280 50 0 IEAALO Cc1c(C[N@H+]2CCc3c(c(C(=O)NCc4nccs4)nn3CC3CC3)C2)cnn1C ZINC000014753241 556444064 /nfs/dbraw/zinc/44/40/64/556444064.db2.gz FYFLICFKMVSOBD-UHFFFAOYSA-N 1 2 425.562 2.280 50 0 IEAALO COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C[N@@H+]3CCC[C@@H](C(N)=O)C3)cc2)c1 ZINC000072275473 556455110 /nfs/dbraw/zinc/45/51/10/556455110.db2.gz HFZWIBPJTRSBHH-MRXNPFEDSA-N 1 2 449.504 2.110 50 0 IEAALO COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C[N@H+]3CCC[C@@H](C(N)=O)C3)cc2)c1 ZINC000072275473 556455111 /nfs/dbraw/zinc/45/51/11/556455111.db2.gz HFZWIBPJTRSBHH-MRXNPFEDSA-N 1 2 449.504 2.110 50 0 IEAALO O=C(Cn1cccn1)N1CCC2(C[C@H]2C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000014971621 556467024 /nfs/dbraw/zinc/46/70/24/556467024.db2.gz RDXGNSXCDRTROV-WAWJGKILSA-N 1 2 447.583 2.369 50 0 IEAALO COc1cc(OC)cc([C@H](NC(=O)Cc2n[nH]c(=O)c3ccccc23)c2[nH+]ccn2C)c1 ZINC000029130321 556468186 /nfs/dbraw/zinc/46/81/86/556468186.db2.gz DSJIYGVAERPRGE-NRFANRHFSA-N 1 2 433.468 2.122 50 0 IEAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4ccc(F)cc4)n3)c2C)CC1 ZINC000015004108 556481153 /nfs/dbraw/zinc/48/11/53/556481153.db2.gz BXZXBVBQWDJWAV-UHFFFAOYSA-N 1 2 438.507 2.489 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)CCn3c4ccccc4n(C)c3=O)CC2)c1 ZINC000029985073 556488191 /nfs/dbraw/zinc/48/81/91/556488191.db2.gz RKKUNRTWJBJXPH-UHFFFAOYSA-N 1 2 438.528 2.092 50 0 IEAALO O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NCc1cn2ccccc2[nH+]1 ZINC000032700819 556493367 /nfs/dbraw/zinc/49/33/67/556493367.db2.gz KWJHITRNDLWXFN-UHFFFAOYSA-N 1 2 427.258 2.399 50 0 IEAALO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(Cc1c[nH+]c(C)[nH]1)CC2 ZINC000015070609 556495450 /nfs/dbraw/zinc/49/54/50/556495450.db2.gz AMNXXTRZRZVISO-UHFFFAOYSA-N 1 2 447.539 2.145 50 0 IEAALO COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(Cc1c[nH]c(C)[nH+]1)CC2 ZINC000015070609 556495456 /nfs/dbraw/zinc/49/54/56/556495456.db2.gz AMNXXTRZRZVISO-UHFFFAOYSA-N 1 2 447.539 2.145 50 0 IEAALO Cc1cccn2cc(COc3cccc(C(=O)N4CCC5(CC4)NC(=O)NC5=O)c3)[nH+]c12 ZINC000032893648 556521232 /nfs/dbraw/zinc/52/12/32/556521232.db2.gz IGHDXFGGKRWWKQ-UHFFFAOYSA-N 1 2 433.468 2.036 50 0 IEAALO C[C@@H](NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000016045811 556579608 /nfs/dbraw/zinc/57/96/08/556579608.db2.gz FVAXJSPBIXVWOK-GYCJOSAFSA-N 1 2 429.480 2.443 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccn4)cs3)c2)CC1 ZINC000034886203 556585534 /nfs/dbraw/zinc/58/55/34/556585534.db2.gz IVSNINQRSRARRE-UHFFFAOYSA-N 1 2 443.554 2.394 50 0 IEAALO CCOC(=O)[C@H]1CCCC[N@@H+]1[C@@H]1CCC(=O)N(CCS(=O)(=O)c2ccccc2)CC1 ZINC000039541369 556629402 /nfs/dbraw/zinc/62/94/02/556629402.db2.gz NECPHETYOPGPKZ-UYAOXDASSA-N 1 2 436.574 2.259 50 0 IEAALO CCOC(=O)[C@H]1CCCC[N@H+]1[C@@H]1CCC(=O)N(CCS(=O)(=O)c2ccccc2)CC1 ZINC000039541369 556629404 /nfs/dbraw/zinc/62/94/04/556629404.db2.gz NECPHETYOPGPKZ-UYAOXDASSA-N 1 2 436.574 2.259 50 0 IEAALO CC[C@@H](C)[C@H](NC(=O)c1csc(-c2ccsc2)n1)C(=O)NCC[NH+]1CCOCC1 ZINC000032925718 556654933 /nfs/dbraw/zinc/65/49/33/556654933.db2.gz CFRXXGJIYVFGRL-PBHICJAKSA-N 1 2 436.603 2.465 50 0 IEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3nsnc3c2)cc1C ZINC000011818812 556658428 /nfs/dbraw/zinc/65/84/28/556658428.db2.gz HJJCMEAXKHZWAH-IBGZPJMESA-N 1 2 439.541 2.015 50 0 IEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2ccc3nsnc3c2)cc1C ZINC000011818812 556658429 /nfs/dbraw/zinc/65/84/29/556658429.db2.gz 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C[NH+]1CCN(C(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000033053130 556803336 /nfs/dbraw/zinc/80/33/36/556803336.db2.gz CQNTWKYSDBUZAL-UHFFFAOYSA-N 1 2 434.606 2.239 50 0 IEAALO COc1ccc(NC(=O)[C@H](C)N2CC[NH+](CC(=O)N3CCCCCC3)CC2)cc1OC ZINC000084037426 556803349 /nfs/dbraw/zinc/80/33/49/556803349.db2.gz YEMMANXMFCDQSS-SFHVURJKSA-N 1 2 432.565 2.051 50 0 IEAALO O=C(CCOc1ccccc1)N1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccn3)CC2)C1 ZINC000059893762 556805301 /nfs/dbraw/zinc/80/53/01/556805301.db2.gz OHDSVJGGFVTYFD-NRFANRHFSA-N 1 2 436.556 2.434 50 0 IEAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996821 556839113 /nfs/dbraw/zinc/83/91/13/556839113.db2.gz NIHHQJYVUSBGEO-UHFFFAOYSA-N 1 2 448.520 2.131 50 0 IEAALO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2cc(F)ccc2F)CC3)o1 ZINC000019741080 556882505 /nfs/dbraw/zinc/88/25/05/556882505.db2.gz CHRZKOAITADKNI-UHFFFAOYSA-N 1 2 431.443 2.284 50 0 IEAALO COCc1ccc(C(=O)NCc2nnc3n2CC[N@H+](Cc2cc(F)ccc2F)CC3)o1 ZINC000019741080 556882508 /nfs/dbraw/zinc/88/25/08/556882508.db2.gz CHRZKOAITADKNI-UHFFFAOYSA-N 1 2 431.443 2.284 50 0 IEAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2C)CC1 ZINC000033255747 556895097 /nfs/dbraw/zinc/89/50/97/556895097.db2.gz FMYNNBAYUWFHIQ-WOJBJXKFSA-N 1 2 447.601 2.387 50 0 IEAALO Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)C(C)C)c1 ZINC000019840690 556929400 /nfs/dbraw/zinc/92/94/00/556929400.db2.gz VDZJMTHYKPCILO-LJQANCHMSA-N 1 2 444.605 2.117 50 0 IEAALO Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)N3CC[NH+](C)CC3)n2C)C(C)C)c1 ZINC000019840692 556929426 /nfs/dbraw/zinc/92/94/26/556929426.db2.gz VDZJMTHYKPCILO-IBGZPJMESA-N 1 2 444.605 2.117 50 0 IEAALO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1cccc(F)c1 ZINC000019938140 556952185 /nfs/dbraw/zinc/95/21/85/556952185.db2.gz XOLZCESARHUOBH-RMKNXTFCSA-N 1 2 431.533 2.449 50 0 IEAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3ncc(C)c(-c4cccs4)n3)c2C)CC1 ZINC000020135895 556988481 /nfs/dbraw/zinc/98/84/81/556988481.db2.gz 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CN(C)C(=O)C[NH+]1CCN(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000022934187 557051687 /nfs/dbraw/zinc/05/16/87/557051687.db2.gz ZNPANFVZDBHSIS-HSZRJFAPSA-N 1 2 428.964 2.251 50 0 IEAALO O=C(Cc1ccc(F)cc1)N1CCC[C@H](C(=O)NCc2ccc[nH+]c2N2CCOCC2)C1 ZINC000048290474 557054963 /nfs/dbraw/zinc/05/49/63/557054963.db2.gz TVLWRYOIMDOVNG-FQEVSTJZSA-N 1 2 440.519 2.155 50 0 IEAALO CS(=O)(=O)c1ccc(NC(=S)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000023115445 557064554 /nfs/dbraw/zinc/06/45/54/557064554.db2.gz TYEGORRKGNWWIC-UHFFFAOYSA-N 1 2 433.555 2.333 50 0 IEAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1ccc(F)cc1 ZINC000023411669 557091722 /nfs/dbraw/zinc/09/17/22/557091722.db2.gz NJVFQSXOJXRRGJ-FQEVSTJZSA-N 1 2 437.475 2.424 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CC[NH+](Cc2cccs2)CC1 ZINC000023736144 557112091 /nfs/dbraw/zinc/11/20/91/557112091.db2.gz AUUNIDQZZGJBCY-UHFFFAOYSA-N 1 2 449.598 2.035 50 0 IEAALO CN(C[C@@H]1COc2ccccc2O1)C(=O)C[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000023804990 557116774 /nfs/dbraw/zinc/11/67/74/557116774.db2.gz ULOIETZIXJZUBO-GOSISDBHSA-N 1 2 436.512 2.265 50 0 IEAALO COc1ccc(Cn2nnnc2SCC(=O)N2CC[NH+](Cc3cccs3)CC2)cc1 ZINC000023882394 557123104 /nfs/dbraw/zinc/12/31/04/557123104.db2.gz FDOUUPKMZSITSI-UHFFFAOYSA-N 1 2 444.586 2.228 50 0 IEAALO CC[C@@H](c1nnc(SCC(=O)N2CCC[C@@H](C(N)=O)C2)n1Cc1ccccc1)[NH+](C)C ZINC000024144107 557138600 /nfs/dbraw/zinc/13/86/00/557138600.db2.gz PLNMYUWOKVLXGJ-MSOLQXFVSA-N 1 2 444.605 2.155 50 0 IEAALO O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccccc1)C2=O)Nc1ccc(F)cc1F ZINC000009660772 557149385 /nfs/dbraw/zinc/14/93/85/557149385.db2.gz WPCZYBVNFCALGO-UHFFFAOYSA-N 1 2 428.439 2.490 50 0 IEAALO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)c1ccc2c(c1)CCC2 ZINC000024572866 557151493 /nfs/dbraw/zinc/15/14/93/557151493.db2.gz WSYBBOXISVVLEH-UHFFFAOYSA-N 1 2 443.569 2.428 50 0 IEAALO COc1ccccc1OC[C@@H](O)C[NH+]1CCN(CC(=O)Nc2c(C)cccc2C)CC1 ZINC000095619100 557159519 /nfs/dbraw/zinc/15/95/19/557159519.db2.gz 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CCN(CC)C(=O)C[N@H+]1CCc2c(c(C(=O)NC3CC3)nn2Cc2cccc(OC)c2)C1 ZINC000014535421 557340001 /nfs/dbraw/zinc/34/00/01/557340001.db2.gz SWBKZOVVJRSIFK-UHFFFAOYSA-N 1 2 439.560 2.059 50 0 IEAALO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000050197186 557372690 /nfs/dbraw/zinc/37/26/90/557372690.db2.gz KJPDWMMNIXDJJC-VHUVZOMWSA-N 1 2 428.529 2.322 50 0 biogenic IEAALO COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[NH+](Cc3ccsc3)CC2)cc1 ZINC000023989889 557390251 /nfs/dbraw/zinc/39/02/51/557390251.db2.gz HZGURDJATUTPLB-HXUWFJFHSA-N 1 2 449.598 2.254 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000106615750 557530664 /nfs/dbraw/zinc/53/06/64/557530664.db2.gz UYFCAJYZUVLUDS-MGPUTAFESA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000106615750 557530667 /nfs/dbraw/zinc/53/06/67/557530667.db2.gz UYFCAJYZUVLUDS-MGPUTAFESA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccccc1OC ZINC000106615750 557530670 /nfs/dbraw/zinc/53/06/70/557530670.db2.gz UYFCAJYZUVLUDS-MGPUTAFESA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccccc1OC ZINC000106615750 557530673 /nfs/dbraw/zinc/53/06/73/557530673.db2.gz UYFCAJYZUVLUDS-MGPUTAFESA-N 1 2 445.516 2.141 50 0 IEAALO O=C(Cc1cccs1)N1CCC[C@@H]1C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000107340340 557535448 /nfs/dbraw/zinc/53/54/48/557535448.db2.gz DSOXJCIWJOUHCM-TZIWHRDSSA-N 1 2 427.570 2.299 50 0 IEAALO O=C(Cc1cccs1)N1CCC[C@@H]1C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000107340340 557535452 /nfs/dbraw/zinc/53/54/52/557535452.db2.gz DSOXJCIWJOUHCM-TZIWHRDSSA-N 1 2 427.570 2.299 50 0 IEAALO Cn1c2nnc(C[N@H+](C)[C@@H](CNC(=O)OC(C)(C)C)C3CC3)n2c2ccsc2c1=O ZINC000241465953 557846613 /nfs/dbraw/zinc/84/66/13/557846613.db2.gz NTIFWJLWIOCZNU-AWEZNQCLSA-N 1 2 432.550 2.378 50 0 IEAALO Cn1c2nnc(C[N@@H+](C)[C@@H](CNC(=O)OC(C)(C)C)C3CC3)n2c2ccsc2c1=O ZINC000241465953 557846616 /nfs/dbraw/zinc/84/66/16/557846616.db2.gz NTIFWJLWIOCZNU-AWEZNQCLSA-N 1 2 432.550 2.378 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018709116 557855541 /nfs/dbraw/zinc/85/55/41/557855541.db2.gz ZGWLOVMVSBVBOC-OXJNMPFZSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018709116 557855543 /nfs/dbraw/zinc/85/55/43/557855543.db2.gz ZGWLOVMVSBVBOC-OXJNMPFZSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018709116 557855545 /nfs/dbraw/zinc/85/55/45/557855545.db2.gz ZGWLOVMVSBVBOC-OXJNMPFZSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000018709116 557855546 /nfs/dbraw/zinc/85/55/46/557855546.db2.gz ZGWLOVMVSBVBOC-OXJNMPFZSA-N 1 2 445.516 2.141 50 0 IEAALO NC(=O)c1ccc(NC(=O)COc2coc(C[N@@H+]3CCc4ccccc4C3)cc2=O)cc1 ZINC000010166415 562978505 /nfs/dbraw/zinc/97/85/05/562978505.db2.gz QKQHSWUQEVYNBE-UHFFFAOYSA-N 1 2 433.464 2.315 50 0 IEAALO NC(=O)c1ccc(NC(=O)COc2coc(C[N@H+]3CCc4ccccc4C3)cc2=O)cc1 ZINC000010166415 562978506 /nfs/dbraw/zinc/97/85/06/562978506.db2.gz QKQHSWUQEVYNBE-UHFFFAOYSA-N 1 2 433.464 2.315 50 0 IEAALO Cc1ccnn1CCC(=O)N1CCC[C@@H](CCC(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000011775503 562979188 /nfs/dbraw/zinc/97/91/88/562979188.db2.gz VZUWQHAHXIVHMY-NRFANRHFSA-N 1 2 438.576 2.344 50 0 IEAALO O=C(C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCCn1cc[nH+]c1 ZINC000013596818 562996660 /nfs/dbraw/zinc/99/66/60/562996660.db2.gz XTKWCKQKXPSRFT-QHCPKHFHSA-N 1 2 431.540 2.447 50 0 IEAALO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@@](=O)CC(=O)NCCC[NH+]1CCOCC1 ZINC000015944437 563020224 /nfs/dbraw/zinc/02/02/24/563020224.db2.gz ZQZSPFOYMNPTOP-LJAQVGFWSA-N 1 2 439.965 2.391 50 0 IEAALO CCn1c(=O)cc(OCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2ccccc21 ZINC000020280326 563024351 /nfs/dbraw/zinc/02/43/51/563024351.db2.gz IRKBIFDESWYXBS-UHFFFAOYSA-N 1 2 449.507 2.473 50 0 IEAALO O=C(NCC[NH+]1CCN(C(=O)c2ccsc2)CC1)C1(c2ccccc2)CCOCC1 ZINC000044453516 568752851 /nfs/dbraw/zinc/75/28/51/568752851.db2.gz LAJOZRCSJVCIEJ-UHFFFAOYSA-N 1 2 427.570 2.371 50 0 IEAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5cccnc5)CC4)c3CO2)cc1 ZINC000263619619 568778346 /nfs/dbraw/zinc/77/83/46/568778346.db2.gz ZPQRVJYGXWSYNV-QHCPKHFHSA-N 1 2 448.527 2.348 50 0 IEAALO O=C(Nc1cnn(CC[NH+]2CCOCC2)c1)C(=O)N[C@@H](c1ccc(Cl)cc1)C1CC1 ZINC000084392642 568797592 /nfs/dbraw/zinc/79/75/92/568797592.db2.gz BGUXSNABTQBCKY-LJQANCHMSA-N 1 2 431.924 2.075 50 0 IEAALO O=C(Cc1cccs1)N1CCC[C@H]1C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000084536126 568798559 /nfs/dbraw/zinc/79/85/59/568798559.db2.gz DSOXJCIWJOUHCM-FPOVZHCZSA-N 1 2 427.570 2.299 50 0 IEAALO O=C(Cc1cccs1)N1CCC[C@H]1C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000084536126 568798562 /nfs/dbraw/zinc/79/85/62/568798562.db2.gz DSOXJCIWJOUHCM-FPOVZHCZSA-N 1 2 427.570 2.299 50 0 IEAALO CC(C)COc1ccc(NC(=O)C(=O)Nc2cnn(CC[NH+]3CCOCC3)c2)cc1Cl ZINC000084544462 568798627 /nfs/dbraw/zinc/79/86/27/568798627.db2.gz MOUXSOMUPTWRRO-UHFFFAOYSA-N 1 2 449.939 2.481 50 0 IEAALO CN1c2ccccc2N(C2CC[NH+](CC(=O)NCCc3ccccc3)CC2)S1(=O)=O ZINC000575414208 568861080 /nfs/dbraw/zinc/86/10/80/568861080.db2.gz RIVMMVCEHYTEDV-UHFFFAOYSA-N 1 2 428.558 2.011 50 0 IEAALO O=C(Cn1c(=O)cnc2ccccc21)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000012939156 568868051 /nfs/dbraw/zinc/86/80/51/568868051.db2.gz DQPDIUKCXDXMQG-UHFFFAOYSA-N 1 2 426.904 2.273 50 0 IEAALO CC(C)(C)c1cc(=O)n2c(n1)SC[C@@H](C(=O)N1CC[NH+](Cc3ccncc3)CC1)C2 ZINC000090609721 568891572 /nfs/dbraw/zinc/89/15/72/568891572.db2.gz NWYZPSUYOSXBKX-KRWDZBQOSA-N 1 2 427.574 2.002 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036155597 568966399 /nfs/dbraw/zinc/96/63/99/568966399.db2.gz ZGWLOVMVSBVBOC-UZLBHIALSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036155597 568966400 /nfs/dbraw/zinc/96/64/00/568966400.db2.gz ZGWLOVMVSBVBOC-UZLBHIALSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036155597 568966401 /nfs/dbraw/zinc/96/64/01/568966401.db2.gz ZGWLOVMVSBVBOC-UZLBHIALSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000036155597 568966402 /nfs/dbraw/zinc/96/64/02/568966402.db2.gz ZGWLOVMVSBVBOC-UZLBHIALSA-N 1 2 445.516 2.141 50 0 IEAALO Cc1ccc(-c2ccc(NCC[NH+]3CCOCC3)nn2)cc1S(=O)(=O)N1CCCCC1 ZINC000065009312 569087918 /nfs/dbraw/zinc/08/79/18/569087918.db2.gz WOIKALGEJSOVPI-UHFFFAOYSA-N 1 2 445.589 2.371 50 0 IEAALO O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)N1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000169772666 569101631 /nfs/dbraw/zinc/10/16/31/569101631.db2.gz GDIUWJFHSLFQCE-LJQANCHMSA-N 1 2 426.904 2.125 50 0 IEAALO O=C1[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCN1CC1CC1 ZINC000169792358 569105637 /nfs/dbraw/zinc/10/56/37/569105637.db2.gz PPOKVLQOEOIZTB-KRWDZBQOSA-N 1 2 445.507 2.413 50 0 IEAALO O=C1[C@@H]([N@H+]2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCN1CC1CC1 ZINC000169792358 569105639 /nfs/dbraw/zinc/10/56/39/569105639.db2.gz PPOKVLQOEOIZTB-KRWDZBQOSA-N 1 2 445.507 2.413 50 0 IEAALO CCOC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1 ZINC000036666251 569130608 /nfs/dbraw/zinc/13/06/08/569130608.db2.gz LULRKCSUIUIZHQ-LJQANCHMSA-N 1 2 443.475 2.097 50 0 IEAALO CC[C@@]1([NH+]2CCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292156 569132397 /nfs/dbraw/zinc/13/23/97/569132397.db2.gz RDMUXXTVCTXGRD-GOSISDBHSA-N 1 2 449.495 2.157 50 0 IEAALO COCCOCCOc1ccc(C[NH+]2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1 ZINC000170607367 569144230 /nfs/dbraw/zinc/14/42/30/569144230.db2.gz LQPNRPJEKZMWCV-SZPZYZBQSA-N 1 2 447.620 2.351 50 0 IEAALO COCCOCCOc1ccc(CN2CC[NH+](CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc1 ZINC000170607367 569144232 /nfs/dbraw/zinc/14/42/32/569144232.db2.gz LQPNRPJEKZMWCV-SZPZYZBQSA-N 1 2 447.620 2.351 50 0 IEAALO O=C1N[C@H](CCc2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000089830664 569165614 /nfs/dbraw/zinc/16/56/14/569165614.db2.gz VFJLWFUTAUULRR-HXUWFJFHSA-N 1 2 436.512 2.044 50 0 IEAALO Cc1nn(-c2nc(C)c(C)c(=O)[nH]2)c(C)c1CCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016980721 569169298 /nfs/dbraw/zinc/16/92/98/569169298.db2.gz ASUPPUPVPSUFBX-UHFFFAOYSA-N 1 2 448.571 2.466 50 0 IEAALO C[NH+](C)Cc1nc(C(C)(C)NS(=O)(=O)c2cc(F)c(Br)cc2F)no1 ZINC000253430453 569267619 /nfs/dbraw/zinc/26/76/19/569267619.db2.gz ZORYKRBDPIHGSP-UHFFFAOYSA-N 1 2 439.282 2.386 50 0 IEAALO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@@H+](C)CC(OC)OC ZINC000002292226 569268000 /nfs/dbraw/zinc/26/80/00/569268000.db2.gz MRPNCWPXUNCSET-UHFFFAOYSA-N 1 2 428.283 2.206 50 0 IEAALO COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[N@H+](C)CC(OC)OC ZINC000002292226 569268001 /nfs/dbraw/zinc/26/80/01/569268001.db2.gz MRPNCWPXUNCSET-UHFFFAOYSA-N 1 2 428.283 2.206 50 0 IEAALO Cc1noc(C)c1CNC(=O)C(=O)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000328590039 569316839 /nfs/dbraw/zinc/31/68/39/569316839.db2.gz APCZRBNBFNZTLI-UHFFFAOYSA-N 1 2 440.422 2.151 50 0 IEAALO CCC[C@H](C(=O)N1CCN(Cc2ccncc2)CC1)[NH+]1CCN(C(=O)OC(C)(C)C)CC1 ZINC000078968797 569320851 /nfs/dbraw/zinc/32/08/51/569320851.db2.gz XQSFSLOLEGMTGN-OAQYLSRUSA-N 1 2 445.608 2.447 50 0 IEAALO O=C(C[NH+]1CCN(c2nc(-c3cc(Cl)cc(Cl)c3)no2)CC1)N1CCOCC1 ZINC000079016473 569322114 /nfs/dbraw/zinc/32/21/14/569322114.db2.gz ILFSDVUODNWHCA-UHFFFAOYSA-N 1 2 426.304 2.024 50 0 IEAALO Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N[C@@H]3C[NH+]4CCC3CC4)cc2)cc1C ZINC000095466328 569370898 /nfs/dbraw/zinc/37/08/98/569370898.db2.gz PHVFIMLCLWCTFZ-OAQYLSRUSA-N 1 2 449.598 2.477 50 0 IEAALO Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N[C@H]3C[NH+]4CCC3CC4)cc2)cc1C ZINC000095466329 569370922 /nfs/dbraw/zinc/37/09/22/569370922.db2.gz PHVFIMLCLWCTFZ-NRFANRHFSA-N 1 2 449.598 2.477 50 0 IEAALO Cn1c2ccccc2[nH+]c1N1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000095474120 569372599 /nfs/dbraw/zinc/37/25/99/569372599.db2.gz AYDYJLAMFRZKFR-SFHVURJKSA-N 1 2 432.484 2.012 50 0 IEAALO Cc1ncc(CN2CC[NH+](CCO)CC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc21 ZINC000095478771 569373486 /nfs/dbraw/zinc/37/34/86/569373486.db2.gz UVHCKSZDTLSNHB-UHFFFAOYSA-N 1 2 437.496 2.248 50 0 IEAALO CC[NH+](CC)CCn1c(=O)c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc2[nH]c1=S ZINC000020645477 569374748 /nfs/dbraw/zinc/37/47/48/569374748.db2.gz JLSGZIGPKRKLSG-UHFFFAOYSA-N 1 2 446.573 2.006 50 0 IEAALO O=C(NCCC[NH+]1CCCCC1)c1ccc2c(c1)[nH]c(=S)n(C[C@@H]1CCCO1)c2=O ZINC000020644248 569374787 /nfs/dbraw/zinc/37/47/87/569374787.db2.gz ORRYAKIRWHQDNC-KRWDZBQOSA-N 1 2 430.574 2.470 50 0 IEAALO CCc1oc(C(=O)OC)cc1S(=O)(=O)NC[C@@H](C)[NH+]1CCN(c2ccccc2)CC1 ZINC000095994891 569378639 /nfs/dbraw/zinc/37/86/39/569378639.db2.gz MZQNHEQSFSPLKO-MRXNPFEDSA-N 1 2 435.546 2.118 50 0 IEAALO COc1cc2c(cc1OC)C[N@H+](Cc1cc(=O)c(OC)cn1CC(=O)N1CCCC1)CC2 ZINC000096114974 569383042 /nfs/dbraw/zinc/38/30/42/569383042.db2.gz QOZMCKJSGJNTOL-UHFFFAOYSA-N 1 2 441.528 2.055 50 0 biogenic IEAALO COc1cc2c(cc1OC)C[N@@H+](Cc1cc(=O)c(OC)cn1CC(=O)N1CCCC1)CC2 ZINC000096114974 569383043 /nfs/dbraw/zinc/38/30/43/569383043.db2.gz QOZMCKJSGJNTOL-UHFFFAOYSA-N 1 2 441.528 2.055 50 0 biogenic IEAALO CC[NH+]1CCN(C(=O)c2coc(CN3CCN(c4cc(Cl)ccc4OC)CC3)n2)CC1 ZINC000096280588 569389675 /nfs/dbraw/zinc/38/96/75/569389675.db2.gz HEYCTGHIDSGVRS-UHFFFAOYSA-N 1 2 447.967 2.437 50 0 IEAALO O=C(NCc1ccco1)C(=O)NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945583 569427987 /nfs/dbraw/zinc/42/79/87/569427987.db2.gz XTSNWITUJLDJRU-FQEVSTJZSA-N 1 2 440.475 2.308 50 0 IEAALO CC(C)CCn1c2c(nc1N1CC[NH+](Cc3ccccc3Cl)CC1)n(C)c(=O)[nH]c2=O ZINC000056952511 569428502 /nfs/dbraw/zinc/42/85/02/569428502.db2.gz ICNJSVWYPSAZLE-UHFFFAOYSA-N 1 2 444.967 2.445 50 0 IEAALO CC(=O)Nc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000056997966 569428977 /nfs/dbraw/zinc/42/89/77/569428977.db2.gz FDGSISWXHBADPV-UHFFFAOYSA-N 1 2 443.935 2.175 50 0 IEAALO CN(C)S(=O)(=O)c1ccc(CNC(=O)N2CC[NH+](Cc3ccsc3)CC2)s1 ZINC000057293229 569430477 /nfs/dbraw/zinc/43/04/77/569430477.db2.gz OWKGBTMCUFTKHP-UHFFFAOYSA-N 1 2 428.605 2.087 50 0 IEAALO CCn1c2ccccc2n(CC(=O)N2CC[NH+](Cc3cc(OC)ccc3OC)CC2)c1=O ZINC000029985464 569440026 /nfs/dbraw/zinc/44/00/26/569440026.db2.gz DYOUNNXGSBFXOA-UHFFFAOYSA-N 1 2 438.528 2.185 50 0 IEAALO CC[NH+](CC)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)cc1 ZINC000058120636 569447901 /nfs/dbraw/zinc/44/79/01/569447901.db2.gz YTCIDUVHQYZPQX-UHFFFAOYSA-N 1 2 437.543 2.400 50 0 IEAALO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000032248673 569460957 /nfs/dbraw/zinc/46/09/57/569460957.db2.gz IIBCOFOPWZBGKS-URXFXBBRSA-N 1 2 434.540 2.232 50 0 IEAALO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000032248673 569460958 /nfs/dbraw/zinc/46/09/58/569460958.db2.gz IIBCOFOPWZBGKS-URXFXBBRSA-N 1 2 434.540 2.232 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067287095 569467041 /nfs/dbraw/zinc/46/70/41/569467041.db2.gz ZUAYBTHDGJZBRL-FQEVSTJZSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@@H](c3cccc(OC)c3)C2C(=O)OCC)CC1 ZINC000067287095 569467042 /nfs/dbraw/zinc/46/70/42/569467042.db2.gz ZUAYBTHDGJZBRL-FQEVSTJZSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067286908 569467051 /nfs/dbraw/zinc/46/70/51/569467051.db2.gz ZIXRQNXYQKIFKX-LJQANCHMSA-N 1 2 447.557 2.419 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(SC)cc1 ZINC000067286908 569467052 /nfs/dbraw/zinc/46/70/52/569467052.db2.gz ZIXRQNXYQKIFKX-LJQANCHMSA-N 1 2 447.557 2.419 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCSCC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 ZINC000067286738 569467127 /nfs/dbraw/zinc/46/71/27/569467127.db2.gz RMQVNWMKCKCPLW-LJQANCHMSA-N 1 2 435.546 2.314 50 0 IEAALO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000039981701 569482257 /nfs/dbraw/zinc/48/22/57/569482257.db2.gz HYGRRGCWSWURDR-XMMPIXPASA-N 1 2 434.540 2.364 50 0 IEAALO C[NH+](C)CCCNc1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008912366 569485011 /nfs/dbraw/zinc/48/50/11/569485011.db2.gz STPOIJVZCDAWCW-UHFFFAOYSA-N 1 2 437.996 2.396 50 0 IEAALO Cc1noc([C@@H]2CCC[N@@H+]([C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2)n1 ZINC000040156384 569494082 /nfs/dbraw/zinc/49/40/82/569494082.db2.gz DZTFHPZJAJKDOH-CMPLNLGQSA-N 1 2 425.411 2.118 50 0 IEAALO Cc1noc([C@@H]2CCC[N@H+]([C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2)n1 ZINC000040156384 569494083 /nfs/dbraw/zinc/49/40/83/569494083.db2.gz DZTFHPZJAJKDOH-CMPLNLGQSA-N 1 2 425.411 2.118 50 0 IEAALO COc1ccc([C@@H]2CCC[N@@H+]2CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c(OC)c1 ZINC000008988357 569494962 /nfs/dbraw/zinc/49/49/62/569494962.db2.gz ILXROTVLHYNIJF-MTTLDHAHSA-N 1 2 444.532 2.373 50 0 IEAALO COc1ccc([C@@H]2CCC[N@H+]2CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c(OC)c1 ZINC000008988357 569494963 /nfs/dbraw/zinc/49/49/63/569494963.db2.gz ILXROTVLHYNIJF-MTTLDHAHSA-N 1 2 444.532 2.373 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c1O)[NH2+]CC2 ZINC000009172633 569509565 /nfs/dbraw/zinc/50/95/65/569509565.db2.gz HVNWKOJCMPRHMS-SFHVURJKSA-N 1 2 429.860 2.137 50 0 biogenic IEAALO COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)C[N@@H+]1CCC[C@@H]1c1cccn1C ZINC000009439450 569535072 /nfs/dbraw/zinc/53/50/72/569535072.db2.gz FEAFTXFJFPZHRL-OAHLLOKOSA-N 1 2 448.545 2.073 50 0 IEAALO COCCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)C[N@H+]1CCC[C@@H]1c1cccn1C ZINC000009439450 569535073 /nfs/dbraw/zinc/53/50/73/569535073.db2.gz FEAFTXFJFPZHRL-OAHLLOKOSA-N 1 2 448.545 2.073 50 0 IEAALO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21 ZINC000009502506 569541731 /nfs/dbraw/zinc/54/17/31/569541731.db2.gz FGZQIXDKYCICRF-QZTJIDSGSA-N 1 2 442.541 2.146 50 0 IEAALO CCOC(=O)Cc1csc(NC(=O)C2CCN(c3cc(-n4cc[nH+]c4)ncn3)CC2)n1 ZINC000070637968 569548916 /nfs/dbraw/zinc/54/89/16/569548916.db2.gz PRBPHYVAMXROFN-UHFFFAOYSA-N 1 2 441.517 2.080 50 0 IEAALO O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)Nc1ccc(F)cc1 ZINC000009660783 569556922 /nfs/dbraw/zinc/55/69/22/569556922.db2.gz PFBOVOMTZLDXQK-UHFFFAOYSA-N 1 2 428.439 2.490 50 0 IEAALO COc1ccccc1NC(=O)C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O ZINC000009660785 569556953 /nfs/dbraw/zinc/55/69/53/569556953.db2.gz NRQCUZWUOGRYEI-UHFFFAOYSA-N 1 2 440.475 2.359 50 0 IEAALO CCn1c(=O)c(C(=O)C[N@@H+]2CCC[C@H]2c2cccn2C)c(N)n(Cc2ccccc2)c1=O ZINC000009664853 569557478 /nfs/dbraw/zinc/55/74/78/569557478.db2.gz WTLZZQATEPUBJS-IBGZPJMESA-N 1 2 435.528 2.019 50 0 IEAALO CCn1c(=O)c(C(=O)C[N@H+]2CCC[C@H]2c2cccn2C)c(N)n(Cc2ccccc2)c1=O ZINC000009664853 569557479 /nfs/dbraw/zinc/55/74/79/569557479.db2.gz WTLZZQATEPUBJS-IBGZPJMESA-N 1 2 435.528 2.019 50 0 IEAALO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccc(C)cc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010233635 569579633 /nfs/dbraw/zinc/57/96/33/569579633.db2.gz GYKZWTQEGYLMDA-UHFFFAOYSA-N 1 2 445.527 2.410 50 0 IEAALO CCN1C[C@@H](C[N@H+](C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)Oc2ccccc21 ZINC000009469609 132232107 /nfs/dbraw/zinc/23/21/07/132232107.db2.gz FBCBXQWDEXTPMV-CQSZACIVSA-N 1 2 428.558 2.494 50 0 IEAALO CCN1C[C@@H](C[N@@H+](C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)Oc2ccccc21 ZINC000009469609 132232109 /nfs/dbraw/zinc/23/21/09/132232109.db2.gz FBCBXQWDEXTPMV-CQSZACIVSA-N 1 2 428.558 2.494 50 0 IEAALO C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)NCc4ccco4)cn1c32 ZINC000008682259 132290108 /nfs/dbraw/zinc/29/01/08/132290108.db2.gz KUOAIVBHAWZENK-AWEZNQCLSA-N 1 2 440.475 2.369 50 0 IEAALO O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009463434 132318212 /nfs/dbraw/zinc/31/82/12/132318212.db2.gz XNJNWFVNUDVYDI-YBFXNURJSA-N 1 2 440.569 2.443 50 0 IEAALO Cc1oc(NC(=O)CN2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)c2c1c(C)n[nH]c2=O ZINC000010924712 132336822 /nfs/dbraw/zinc/33/68/22/132336822.db2.gz TVQKKZZTIYTYEM-UHFFFAOYSA-N 1 2 439.520 2.115 50 0 IEAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000013114779 132344940 /nfs/dbraw/zinc/34/49/40/132344940.db2.gz SJRROOIGIRJPSM-HJPURHCSSA-N 1 2 442.564 2.058 50 0 IEAALO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000013533727 132349392 /nfs/dbraw/zinc/34/93/92/132349392.db2.gz PVBLPRXVSAMWFM-FQEVSTJZSA-N 1 2 425.460 2.457 50 0 IEAALO NC(=O)[C@@H](c1ccccc1)[NH+]1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1 ZINC000014093340 132355961 /nfs/dbraw/zinc/35/59/61/132355961.db2.gz XPACVVMRXVSZNH-HXUWFJFHSA-N 1 2 431.475 2.303 50 0 IEAALO CC(C)(CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)[NH+]1CCOCC1 ZINC000015934954 519262790 /nfs/dbraw/zinc/26/27/90/519262790.db2.gz YAWUAXLBZMCERA-UHFFFAOYSA-N 1 2 435.521 2.467 50 0 IEAALO CC(C)c1ccc(CCNC(=O)CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)cc1 ZINC000022915145 519835612 /nfs/dbraw/zinc/83/56/12/519835612.db2.gz DWTVSYFPMKDWGR-UHFFFAOYSA-N 1 2 428.621 2.489 50 0 IEAALO CCOC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc3ccccc3c2)CC1 ZINC000012386158 520562314 /nfs/dbraw/zinc/56/23/14/520562314.db2.gz WATRFRHENGDTHU-QFIPXVFZSA-N 1 2 437.540 2.332 50 0 IEAALO CCOC(=O)C1CCN(C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc3ccccc3c2)CC1 ZINC000012386158 520562321 /nfs/dbraw/zinc/56/23/21/520562321.db2.gz WATRFRHENGDTHU-QFIPXVFZSA-N 1 2 437.540 2.332 50 0 IEAALO CCOC(=O)N1CC[NH+]([C@@H]2CCCN(C(=O)CCc3nc(-c4ccccc4)no3)C2)CC1 ZINC000020906487 520960181 /nfs/dbraw/zinc/96/01/81/520960181.db2.gz HRAGHJFFRKLFIR-LJQANCHMSA-N 1 2 441.532 2.434 50 0 IEAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@H+](C)Cc1ccccc1N1CCCC1)C2=O ZINC000012534057 520965852 /nfs/dbraw/zinc/96/58/52/520965852.db2.gz UJHRNJMCBATDAL-UHFFFAOYSA-N 1 2 427.549 2.251 50 0 IEAALO CC1CCC2(CC1)NC(=O)N(NC(=O)C[N@@H+](C)Cc1ccccc1N1CCCC1)C2=O 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/nfs/dbraw/zinc/50/54/68/556505468.db2.gz KPPDBNSUTWPQIR-LJQANCHMSA-N 1 2 444.557 2.130 50 0 IEAALO COc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3[NH+]=C(CCCO)NN32)cc1OCc1ccccc1 ZINC000013479944 556507965 /nfs/dbraw/zinc/50/79/65/556507965.db2.gz FXNVGZGZGDZBJR-JOCHJYFZSA-N 1 2 449.511 2.435 50 0 IEAALO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1occc1-c1ccccc1 ZINC000032718048 556509868 /nfs/dbraw/zinc/50/98/68/556509868.db2.gz GAYOMSYEPCUNEF-UHFFFAOYSA-N 1 2 440.525 2.223 50 0 IEAALO CCC(=O)Nc1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1 ZINC000015415563 556526835 /nfs/dbraw/zinc/52/68/35/556526835.db2.gz DQHCJZQLBKRAEV-IBGZPJMESA-N 1 2 436.472 2.325 50 0 biogenic IEAALO CCC(=O)Nc1cccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1 ZINC000015415563 556526837 /nfs/dbraw/zinc/52/68/37/556526837.db2.gz DQHCJZQLBKRAEV-IBGZPJMESA-N 1 2 436.472 2.325 50 0 biogenic IEAALO COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCCC[NH+]1CCC(C)CC1)c2=O ZINC000032959235 556541497 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Cc1cc(Cc2ccc(S(=O)(=O)N3CC[N@H+](C)C[C@@H]3c3ccccc3)cc2)c(=O)[nH]n1 ZINC000033026776 556703907 /nfs/dbraw/zinc/70/39/07/556703907.db2.gz SZAHZLGMKXCAGM-JOCHJYFZSA-N 1 2 438.553 2.347 50 0 IEAALO Cn1c(=O)c(C(=O)C[N@H+]2CC=C(c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000058159687 556764068 /nfs/dbraw/zinc/76/40/68/556764068.db2.gz KEZIIIDGAYYLFR-UHFFFAOYSA-N 1 2 430.508 2.150 50 0 IEAALO Cn1c(=O)c(C(=O)C[N@@H+]2CC=C(c3ccccc3)CC2)c(N)n(Cc2ccccc2)c1=O ZINC000058159687 556764071 /nfs/dbraw/zinc/76/40/71/556764071.db2.gz KEZIIIDGAYYLFR-UHFFFAOYSA-N 1 2 430.508 2.150 50 0 IEAALO COc1cc(OC)cc([C@H](NC(=O)[C@@H]2CCCN(c3cnccn3)C2)c2[nH+]ccn2C)c1 ZINC000058162759 556766045 /nfs/dbraw/zinc/76/60/45/556766045.db2.gz LGVNYOPFMZGOOE-IERDGZPVSA-N 1 2 436.516 2.350 50 0 IEAALO O=C(Nc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(c2ccc(-n3cc[nH+]c3)nn2)C1 ZINC000062022868 556766219 /nfs/dbraw/zinc/76/62/19/556766219.db2.gz VSUSRPSNJBVRNY-GOSISDBHSA-N 1 2 433.516 2.354 50 0 IEAALO COC(=O)c1sc(NC(=O)C[N@H+](C)Cc2ccc3c(c2)OCO3)c(C(=O)OC)c1C ZINC000019541890 556794385 /nfs/dbraw/zinc/79/43/85/556794385.db2.gz DHPHJJITZZLVSL-UHFFFAOYSA-N 1 2 434.470 2.429 50 0 IEAALO COC(=O)c1sc(NC(=O)C[N@@H+](C)Cc2ccc3c(c2)OCO3)c(C(=O)OC)c1C ZINC000019541890 556794387 /nfs/dbraw/zinc/79/43/87/556794387.db2.gz DHPHJJITZZLVSL-UHFFFAOYSA-N 1 2 434.470 2.429 50 0 IEAALO Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)[nH+]c(C)n2)n1 ZINC000065362895 556834655 /nfs/dbraw/zinc/83/46/55/556834655.db2.gz ZNEFRICDBFHMEE-UHFFFAOYSA-N 1 2 430.509 2.238 50 0 IEAALO COc1ncccc1C(=O)N1CCC[C@H](N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000019720495 556876081 /nfs/dbraw/zinc/87/60/81/556876081.db2.gz LIKGZLIONPCYEJ-IBGZPJMESA-N 1 2 438.528 2.241 50 0 IEAALO COc1ccc(OC)c(C[N@H+]2CCc3c(C(=O)N4CCCC4)c(OC)cc(=O)n3CC2)c1 ZINC000019740607 556881137 /nfs/dbraw/zinc/88/11/37/556881137.db2.gz BMIROOXUNFRMNS-UHFFFAOYSA-N 1 2 441.528 2.168 50 0 IEAALO COc1ccc(OC)c(C[N@@H+]2CCc3c(C(=O)N4CCCC4)c(OC)cc(=O)n3CC2)c1 ZINC000019740607 556881140 /nfs/dbraw/zinc/88/11/40/556881140.db2.gz BMIROOXUNFRMNS-UHFFFAOYSA-N 1 2 441.528 2.168 50 0 IEAALO O=c1c2c3n(c(=O)n1-c1ccccc1)CC[N@@H+]3[C@H](c1ccccc1)C[C@H]2N1CCOCC1 ZINC000019899082 556941470 /nfs/dbraw/zinc/94/14/70/556941470.db2.gz DOPLUWKEEBHWRZ-LEWJYISDSA-N 1 2 430.508 2.338 50 0 IEAALO O=c1c2c3n(c(=O)n1-c1ccccc1)CC[N@H+]3[C@H](c1ccccc1)C[C@H]2N1CCOCC1 ZINC000019899082 556941472 /nfs/dbraw/zinc/94/14/72/556941472.db2.gz DOPLUWKEEBHWRZ-LEWJYISDSA-N 1 2 430.508 2.338 50 0 IEAALO CC(C)c1ccc(N(CC(=O)NCC[NH+]2CCOCC2)S(=O)(=O)c2ccccc2)cc1 ZINC000019990957 556956688 /nfs/dbraw/zinc/95/66/88/556956688.db2.gz UGUKRGCGIYUNOH-UHFFFAOYSA-N 1 2 445.585 2.454 50 0 IEAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2ccc(C)c(C)c2)cc1 ZINC000020018647 556963597 /nfs/dbraw/zinc/96/35/97/556963597.db2.gz KBLLZABADALJLN-UHFFFAOYSA-N 1 2 445.585 2.256 50 0 IEAALO O=C(C(=O)N1CCC[C@@H]([NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)C1)c1ccccc1 ZINC000020203076 556998017 /nfs/dbraw/zinc/99/80/17/556998017.db2.gz LUWVMXBOBGGMNB-OAQYLSRUSA-N 1 2 435.524 2.407 50 0 IEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCCCC1)[C@@H]1CC(=O)N(c2ccccc2)C1 ZINC000017190154 557035752 /nfs/dbraw/zinc/03/57/52/557035752.db2.gz VGRCYMLWKSIGPG-GOSISDBHSA-N 1 2 447.543 2.376 50 0 IEAALO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCN(CC(=O)Nc3ccccc3N3CCCC3)CC2)C1 ZINC000022923973 557048240 /nfs/dbraw/zinc/04/82/40/557048240.db2.gz RHDOXCBGWMLJJS-SFTDATJTSA-N 1 2 441.620 2.347 50 0 IEAALO O=C(CCNC(=O)c1ccc(S(=O)(=O)Nc2cc[nH+]cc2)cc1)Nc1ccccn1 ZINC000048230836 557048729 /nfs/dbraw/zinc/04/87/29/557048729.db2.gz ONHBLIPBJVSJJA-UHFFFAOYSA-N 1 2 425.470 2.036 50 0 IEAALO Cc1cccc(OCCNC(=O)[C@@H](C)[NH+]2CCN(Cc3nnc4n3CCCCC4)CC2)c1 ZINC000048260563 557048821 /nfs/dbraw/zinc/04/88/21/557048821.db2.gz FKVIXUPPGXJCSE-HXUWFJFHSA-N 1 2 440.592 2.014 50 0 IEAALO Cc1ccc(CN(C)C(=O)C[NH+]2CCN(CC(=O)N3C[C@H](C)C[C@@H](C)C3)CC2)c(C)c1 ZINC000022935392 557052447 /nfs/dbraw/zinc/05/24/47/557052447.db2.gz DGWYAYDJCMDQRO-NHCUHLMSSA-N 1 2 428.621 2.384 50 0 IEAALO CCCS(=O)(=O)NC1CC[NH+](Cn2c3ccc(Br)cc3oc2=O)CC1 ZINC000048289157 557054494 /nfs/dbraw/zinc/05/44/94/557054494.db2.gz CRUFJCFCDMQTCO-UHFFFAOYSA-N 1 2 432.340 2.108 50 0 IEAALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@H+](C)Cc1ccc(F)cc1F ZINC000022965084 557054668 /nfs/dbraw/zinc/05/46/68/557054668.db2.gz SYGYEUQQDOFEKL-INIZCTEOSA-N 1 2 437.512 2.318 50 0 IEAALO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[N@@H+](C)Cc1ccc(F)cc1F ZINC000022965084 557054670 /nfs/dbraw/zinc/05/46/70/557054670.db2.gz SYGYEUQQDOFEKL-INIZCTEOSA-N 1 2 437.512 2.318 50 0 IEAALO O=C(Cc1ccc(F)cc1)N1CCC[C@@H](C(=O)NCc2ccc[nH+]c2N2CCOCC2)C1 ZINC000048290472 557055183 /nfs/dbraw/zinc/05/51/83/557055183.db2.gz TVLWRYOIMDOVNG-HXUWFJFHSA-N 1 2 440.519 2.155 50 0 IEAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O[C@H](C)C(=O)OC)cn3C2CC2)CC1 ZINC000051364274 557057804 /nfs/dbraw/zinc/05/78/04/557057804.db2.gz NDZNVAUXCKENML-CQSZACIVSA-N 1 2 445.491 2.336 50 0 IEAALO COc1cc(C)c2[nH]c3c(c(=O)c2c1)C[N@H+](CC(=O)NCc1ccc2c(c1)OCO2)CC3 ZINC000033278738 557060804 /nfs/dbraw/zinc/06/08/04/557060804.db2.gz MZHNVFZGLGQRRH-UHFFFAOYSA-N 1 2 435.480 2.248 50 0 IEAALO COc1cc(C)c2[nH]c3c(c(=O)c2c1)C[N@@H+](CC(=O)NCc1ccc2c(c1)OCO2)CC3 ZINC000033278738 557060806 /nfs/dbraw/zinc/06/08/06/557060806.db2.gz MZHNVFZGLGQRRH-UHFFFAOYSA-N 1 2 435.480 2.248 50 0 IEAALO CN(c1ccc(OCC(=O)NCCCn2cc[nH+]c2)cc1)S(=O)(=O)c1cccs1 ZINC000023238582 557076370 /nfs/dbraw/zinc/07/63/70/557076370.db2.gz FDDGSCUQNJDQGQ-UHFFFAOYSA-N 1 2 434.543 2.355 50 0 IEAALO Cn1c(Cc2cccs2)nn(CN2CC[NH+](CC(=O)N3CCCCC3)CC2)c1=S ZINC000023256840 557079570 /nfs/dbraw/zinc/07/95/70/557079570.db2.gz BZJBPRLQPOHHQJ-UHFFFAOYSA-N 1 2 434.635 2.191 50 0 IEAALO CCN(CC)S(=O)(=O)c1ccc2nc(N3CCN(c4cccc[nH+]4)CC3)cnc2c1 ZINC000033301629 557083280 /nfs/dbraw/zinc/08/32/80/557083280.db2.gz DFXSDOBJCZPQHR-UHFFFAOYSA-N 1 2 426.546 2.382 50 0 IEAALO CC(C)(CNC(=O)CCc1nnc(CCc2c[nH]c3ccccc23)o1)[NH+]1CCOCC1 ZINC000023339561 557085675 /nfs/dbraw/zinc/08/56/75/557085675.db2.gz QGLXLMJHRQILHP-UHFFFAOYSA-N 1 2 425.533 2.496 50 0 IEAALO COc1nn(C)cc1C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000049486148 557109803 /nfs/dbraw/zinc/10/98/03/557109803.db2.gz FNWXLQFVCCBFSL-LJQANCHMSA-N 1 2 427.480 2.454 50 0 IEAALO O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000023819757 557119085 /nfs/dbraw/zinc/11/90/85/557119085.db2.gz JKJUYSIKJGKEGY-HXUWFJFHSA-N 1 2 429.542 2.424 50 0 IEAALO COc1ccc([C@H](NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2[nH+]ccn2C)cc1 ZINC000024773342 557166312 /nfs/dbraw/zinc/16/63/12/557166312.db2.gz HBFWQIIHKFZFFH-ZHRRBRCNSA-N 1 2 448.479 2.416 50 0 IEAALO COC(=O)[C@H](c1ccccc1Cl)N1CC[NH+]([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC1 ZINC000024887725 557176897 /nfs/dbraw/zinc/17/68/97/557176897.db2.gz IFLUBXLIHUXQRZ-PBHICJAKSA-N 1 2 438.956 2.185 50 0 IEAALO COC(=O)[C@@H](c1ccccc1Cl)N1CC[NH+]([C@H](C)C(=O)NC(=O)NC(C)(C)C)CC1 ZINC000024887733 557176931 /nfs/dbraw/zinc/17/69/31/557176931.db2.gz IFLUBXLIHUXQRZ-RHSMWYFYSA-N 1 2 438.956 2.185 50 0 IEAALO Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N[C@H](C[NH+]1CCOCC1)c1ccccc1 ZINC000024881239 557177443 /nfs/dbraw/zinc/17/74/43/557177443.db2.gz CENZEHSCMKUUNK-JOCHJYFZSA-N 1 2 443.569 2.239 50 0 IEAALO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[NH+](CCO)CC2)c(OC)c1 ZINC000025638005 557220302 /nfs/dbraw/zinc/22/03/02/557220302.db2.gz QKMYVXWTFGSSIA-UHFFFAOYSA-N 1 2 436.512 2.307 50 0 IEAALO CCOc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CC[NH+](C)CC2)ccc1Cl ZINC000018091205 557236390 /nfs/dbraw/zinc/23/63/90/557236390.db2.gz HGJJOXHXPBZZSK-UHFFFAOYSA-N 1 2 438.937 2.322 50 0 IEAALO COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604404036 557246540 /nfs/dbraw/zinc/24/65/40/557246540.db2.gz IPBYUCOBJAUQQC-KRWDZBQOSA-N 1 2 439.468 2.294 50 0 biogenic IEAALO COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604404036 557246543 /nfs/dbraw/zinc/24/65/43/557246543.db2.gz IPBYUCOBJAUQQC-KRWDZBQOSA-N 1 2 439.468 2.294 50 0 biogenic IEAALO COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(C)n(CCc2c[nH+]c[nH]2)c1=O ZINC000604404037 557246665 /nfs/dbraw/zinc/24/66/65/557246665.db2.gz IPBYUCOBJAUQQC-QGZVFWFLSA-N 1 2 439.468 2.294 50 0 biogenic IEAALO COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(C)n(CCc2c[nH]c[nH+]2)c1=O ZINC000604404037 557246667 /nfs/dbraw/zinc/24/66/67/557246667.db2.gz IPBYUCOBJAUQQC-QGZVFWFLSA-N 1 2 439.468 2.294 50 0 biogenic IEAALO CCCCn1c(CN2CC[NH+](Cc3cc(C)no3)CC2)nc2cc(S(N)(=O)=O)ccc21 ZINC000027562962 557265551 /nfs/dbraw/zinc/26/55/51/557265551.db2.gz ALHXUOXNBRZTLI-UHFFFAOYSA-N 1 2 446.577 2.098 50 0 IEAALO CCc1[nH+]c2ccccc2n1CC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000014094087 557302347 /nfs/dbraw/zinc/30/23/47/557302347.db2.gz BXQWHULSOBYBCA-UHFFFAOYSA-N 1 2 446.504 2.397 50 0 IEAALO CS(=O)(=O)N1CC[NH+](C[C@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000032490617 557313409 /nfs/dbraw/zinc/31/34/09/557313409.db2.gz GEPPYNVHEWPJQG-FQEVSTJZSA-N 1 2 440.512 2.009 50 0 IEAALO COC(=O)c1sc(NC(=O)CSc2[nH+]cnc3c2cnn3C)c(C(=O)OC)c1C ZINC000011677875 557350935 /nfs/dbraw/zinc/35/09/35/557350935.db2.gz PMIJZMPICVEXAW-UHFFFAOYSA-N 1 2 435.487 2.037 50 0 IEAALO CC[C@@H](CO)[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N(C)c3ccccc3)c2)CC1 ZINC000408525274 557414212 /nfs/dbraw/zinc/41/42/12/557414212.db2.gz TVFUNQVNPMJEJN-IBGZPJMESA-N 1 2 431.558 2.040 50 0 IEAALO Cn1ncc2c1ncnc2N1CC[NH+](CC(=O)NCc2ccc(Cl)cc2Cl)CC1 ZINC000014856382 557497323 /nfs/dbraw/zinc/49/73/23/557497323.db2.gz SNJYJRSMFIGXEL-UHFFFAOYSA-N 1 2 434.331 2.109 50 0 IEAALO CC[C@H](C(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1)N1C(=O)c2ccccc2C1=O ZINC000044928627 557541014 /nfs/dbraw/zinc/54/10/14/557541014.db2.gz NYCLTNOUBVLXHM-HXUWFJFHSA-N 1 2 434.496 2.088 50 0 IEAALO CCCCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nnc1[C@@H](CC)[NH+](C)C ZINC000004144622 562942383 /nfs/dbraw/zinc/94/23/83/562942383.db2.gz QRDZBHKGPVQDNL-HZPDHXFCSA-N 1 2 445.655 2.219 50 0 IEAALO Cc1cc(CNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)nn1C ZINC000013595176 562996681 /nfs/dbraw/zinc/99/66/81/562996681.db2.gz JVYXFTNVWOYSFG-HSZRJFAPSA-N 1 2 431.540 2.402 50 0 IEAALO Cc1cc(CNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)nn1C ZINC000013595176 562996682 /nfs/dbraw/zinc/99/66/82/562996682.db2.gz JVYXFTNVWOYSFG-HSZRJFAPSA-N 1 2 431.540 2.402 50 0 IEAALO O=C(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)C(=O)NC1CCCC1 ZINC000056945405 563142785 /nfs/dbraw/zinc/14/27/85/563142785.db2.gz IZAREFLHTCUEHL-FQEVSTJZSA-N 1 2 428.508 2.457 50 0 IEAALO COc1c2c(c(NC(=O)Cn3nc(C)c4ccccc4c3=O)c3c1C[N@H+](C)CC3)OCO2 ZINC000032124023 568781692 /nfs/dbraw/zinc/78/16/92/568781692.db2.gz BXUHICUBSPPAFP-UHFFFAOYSA-N 1 2 436.468 2.069 50 0 biogenic IEAALO COc1c2c(c(NC(=O)Cn3nc(C)c4ccccc4c3=O)c3c1C[N@@H+](C)CC3)OCO2 ZINC000032124023 568781693 /nfs/dbraw/zinc/78/16/93/568781693.db2.gz BXUHICUBSPPAFP-UHFFFAOYSA-N 1 2 436.468 2.069 50 0 biogenic IEAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCC2)Nc1ccccc1Cl ZINC000015823721 568840240 /nfs/dbraw/zinc/84/02/40/568840240.db2.gz IJZPUVFEEMPHMT-UHFFFAOYSA-N 1 2 448.976 2.448 50 0 IEAALO CN1c2ccccc2N(C2CC[NH+](CC(=O)Nc3ccc4c(c3)OCO4)CC2)S1(=O)=O ZINC000575414166 568861008 /nfs/dbraw/zinc/86/10/08/568861008.db2.gz CGORTOQGGDWRHV-UHFFFAOYSA-N 1 2 444.513 2.019 50 0 IEAALO C[N@@H+]1CCN(C(=O)CC[C@H]2Cc3ccccc3NC2=O)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000229872296 568887111 /nfs/dbraw/zinc/88/71/11/568887111.db2.gz NNWALNKDNLRJEI-ROUUACIJSA-N 1 2 430.549 2.245 50 0 IEAALO C[N@H+]1CCN(C(=O)CC[C@H]2Cc3ccccc3NC2=O)[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000229872296 568887112 /nfs/dbraw/zinc/88/71/12/568887112.db2.gz NNWALNKDNLRJEI-ROUUACIJSA-N 1 2 430.549 2.245 50 0 IEAALO COc1cc(/C=C/C(=O)N2CCCSC[C@@H]2C[NH+]2CCOCC2)cc(OC)c1OC ZINC000090609071 568891299 /nfs/dbraw/zinc/89/12/99/568891299.db2.gz KNWKLEACNLUAOQ-QWNKOJSDSA-N 1 2 436.574 2.392 50 0 IEAALO COc1ccc(C[N@H+](C[C@@H](O)COc2ccccc2OC)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245228778 568913120 /nfs/dbraw/zinc/91/31/20/568913120.db2.gz FKTFMWJUZDFPSK-RBUKOAKNSA-N 1 2 435.542 2.133 50 0 IEAALO COc1ccc(C[N@@H+](C[C@@H](O)COc2ccccc2OC)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245228778 568913121 /nfs/dbraw/zinc/91/31/21/568913121.db2.gz FKTFMWJUZDFPSK-RBUKOAKNSA-N 1 2 435.542 2.133 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000036163078 568967859 /nfs/dbraw/zinc/96/78/59/568967859.db2.gz HTIRTVKGVHRZQS-PXNSSMCTSA-N 1 2 429.517 2.441 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000036163078 568967861 /nfs/dbraw/zinc/96/78/61/568967861.db2.gz HTIRTVKGVHRZQS-PXNSSMCTSA-N 1 2 429.517 2.441 50 0 IEAALO CCn1c2ccc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)cc2nc(C)c1=O ZINC000064859074 568972436 /nfs/dbraw/zinc/97/24/36/568972436.db2.gz OWSAGGJGIQGINQ-UHFFFAOYSA-N 1 2 437.519 2.416 50 0 IEAALO Cc1ccccc1S(=O)(=O)N1CCC2(CC1)NCC[NH+]=C2NCc1ccc(F)cc1 ZINC000065074736 569099125 /nfs/dbraw/zinc/09/91/25/569099125.db2.gz FUIWOWLLHOWGNN-UHFFFAOYSA-N 1 2 430.549 2.449 50 0 biogenic IEAALO O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000065226543 569117993 /nfs/dbraw/zinc/11/79/93/569117993.db2.gz BJBYYKNUJXAKIK-UHFFFAOYSA-N 1 2 435.576 2.427 50 0 IEAALO C=C1C(N2CCCN(C(=O)Cn3cc[nH+]c3)CC2)=NS(=O)(=O)C1c1ccc(Cl)cc1 ZINC000065239288 569120397 /nfs/dbraw/zinc/12/03/97/569120397.db2.gz INAAHQBLQDQOQT-UHFFFAOYSA-N 1 2 447.948 2.244 50 0 IEAALO O=S(=O)(c1cccc(Br)c1)N1CC[NH+](C[C@H](O)c2ccccc2)CC1 ZINC000013130275 569125360 /nfs/dbraw/zinc/12/53/60/569125360.db2.gz LQRUVCLHPDAMLT-SFHVURJKSA-N 1 2 425.348 2.489 50 0 IEAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCN(C(=O)NC)C1 ZINC000065292088 569130434 /nfs/dbraw/zinc/13/04/34/569130434.db2.gz LQNKKNVTRSSFMC-GOSISDBHSA-N 1 2 448.511 2.206 50 0 IEAALO CC[C@]1([NH+]2CCN(C(=O)c3ccccc3OC(F)(F)F)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292153 569132384 /nfs/dbraw/zinc/13/23/84/569132384.db2.gz ZMJUOYGCBRIJGH-SFHVURJKSA-N 1 2 449.495 2.157 50 0 IEAALO Cc1ccc(N2C[C@@H](C(=O)N3CCN(c4cc(N5CCCC5)[nH+]cn4)CC3)CC2=O)cc1C ZINC000036708254 569135030 /nfs/dbraw/zinc/13/50/30/569135030.db2.gz FCPBROVDXVCHFU-FQEVSTJZSA-N 1 2 448.571 2.395 50 0 IEAALO Cc1ccc(N2C[C@@H](C(=O)N3CCN(c4cc(N5CCCC5)nc[nH+]4)CC3)CC2=O)cc1C ZINC000036708254 569135031 /nfs/dbraw/zinc/13/50/31/569135031.db2.gz FCPBROVDXVCHFU-FQEVSTJZSA-N 1 2 448.571 2.395 50 0 IEAALO Cn1cc2c(=O)n(-c3ccccc3)nc-2c(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c1 ZINC000016839082 569163026 /nfs/dbraw/zinc/16/30/26/569163026.db2.gz PBWPLCIDOGCICG-UHFFFAOYSA-N 1 2 428.496 2.029 50 0 IEAALO COc1cn(CC(=O)NCc2ccccc2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000016974693 569168712 /nfs/dbraw/zinc/16/87/12/569168712.db2.gz YQCZOSSGFJULFM-UHFFFAOYSA-N 1 2 446.551 2.496 50 0 IEAALO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@@H](O)[C@@]21C ZINC000002103032 569179820 /nfs/dbraw/zinc/17/98/20/569179820.db2.gz KJPDWMMNIXDJJC-XTNGRFHZSA-N 1 2 428.529 2.322 50 0 biogenic IEAALO CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CC[NH+]([C@H](C)C(=O)N2CCCCC2)CC1 ZINC000078752152 569318838 /nfs/dbraw/zinc/31/88/38/569318838.db2.gz FQMYSZIEQBEXJR-WIYYLYMNSA-N 1 2 446.567 2.125 50 0 IEAALO O=C(OCc1ccccc1)N1CCC[C@H](S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000078805957 569319004 /nfs/dbraw/zinc/31/90/04/569319004.db2.gz IVVCIEVCRYYIRN-FQEVSTJZSA-N 1 2 444.557 2.335 50 0 IEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214015 569356504 /nfs/dbraw/zinc/35/65/04/569356504.db2.gz KPEJZLWLWWMGTA-SFHVURJKSA-N 1 2 435.908 2.350 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000020214015 569356505 /nfs/dbraw/zinc/35/65/05/569356505.db2.gz KPEJZLWLWWMGTA-SFHVURJKSA-N 1 2 435.908 2.350 50 0 IEAALO Cc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c3c4ccccc4n(C)c3c2=O)cc1 ZINC000020216387 569356705 /nfs/dbraw/zinc/35/67/05/569356705.db2.gz MTJHTKSXNGCOAS-UHFFFAOYSA-N 1 2 445.523 2.248 50 0 IEAALO CC[NH+]1CCN(C(=O)C[S@@](=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1 ZINC000020241683 569358058 /nfs/dbraw/zinc/35/80/58/569358058.db2.gz LRDGITCARAPCKL-SSEXGKCCSA-N 1 2 435.546 2.080 50 0 IEAALO CCCn1c2ccc(S(=O)(=O)N(C)C)cc2nc1C[NH+]1CCC(c2nc[nH]n2)CC1 ZINC000095964372 569377211 /nfs/dbraw/zinc/37/72/11/569377211.db2.gz YUAACTYTDQOQBK-UHFFFAOYSA-N 1 2 431.566 2.194 50 0 IEAALO Cc1cc(N2CCN(S(=O)(=O)c3ccccc3Cn3cncn3)CC2)nc(C(C)C)[nH+]1 ZINC000095993334 569378466 /nfs/dbraw/zinc/37/84/66/569378466.db2.gz WBTHSCGANAGSIX-UHFFFAOYSA-N 1 2 441.561 2.059 50 0 IEAALO COc1ccc(-c2nn(CCCC(=O)NCCCn3cc[nH+]c3)c(=O)cc2OC)cc1 ZINC000096100920 569381775 /nfs/dbraw/zinc/38/17/75/569381775.db2.gz UZACHMBGDKSJSM-UHFFFAOYSA-N 1 2 425.489 2.111 50 0 IEAALO COc1cn(CC(=O)NC2CCCC2)c(C[N@@H+]2CCO[C@H](c3ccccc3)C2)cc1=O ZINC000096117374 569384129 /nfs/dbraw/zinc/38/41/29/569384129.db2.gz PMZMTKPKUYYVHN-QFIPXVFZSA-N 1 2 425.529 2.489 50 0 IEAALO COc1cn(CC(=O)NC2CCCC2)c(C[N@H+]2CCO[C@H](c3ccccc3)C2)cc1=O ZINC000096117374 569384131 /nfs/dbraw/zinc/38/41/31/569384131.db2.gz PMZMTKPKUYYVHN-QFIPXVFZSA-N 1 2 425.529 2.489 50 0 IEAALO O=C(c1cc(-c2ccncc2)n[nH]1)N1CCC(C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000096324593 569396033 /nfs/dbraw/zinc/39/60/33/569396033.db2.gz BULGIKCTNBAJSS-UHFFFAOYSA-N 1 2 445.527 2.068 50 0 IEAALO Cn1c2ccccc2[nH+]c1N1CCN(C(=O)[C@@H]2CC(=O)N(c3n[nH]c4ccccc43)C2)CC1 ZINC000096343934 569396885 /nfs/dbraw/zinc/39/68/85/569396885.db2.gz KWIFKVKLZSNRRT-MRXNPFEDSA-N 1 2 443.511 2.151 50 0 IEAALO Cc1cc(C)n(-c2ccc(CCC(=O)N3CC[NH+]([C@@H](C)C(=O)NC(C)C)CC3)cc2)n1 ZINC000225605558 569405585 /nfs/dbraw/zinc/40/55/85/569405585.db2.gz FOLRYZKZBPXURT-FQEVSTJZSA-N 1 2 425.577 2.479 50 0 IEAALO O=S(=O)(NCC[NH+]1CCN(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 ZINC000056997635 569428865 /nfs/dbraw/zinc/42/88/65/569428865.db2.gz RBZHRPQFDLANCS-UHFFFAOYSA-N 1 2 437.949 2.212 50 0 IEAALO COC(=O)C1C(C[NH+]2CCN(c3cccc(OC)c3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414260 569433823 /nfs/dbraw/zinc/43/38/23/569433823.db2.gz LKNUFJJVRLIBSY-JOCHJYFZSA-N 1 2 436.512 2.298 50 0 IEAALO O=C(CCNC(=O)c1ccc(Br)cc1)NCc1ccc[nH+]c1N1CCOCC1 ZINC000032017704 569458848 /nfs/dbraw/zinc/45/88/48/569458848.db2.gz RUXDANGQAQALAO-UHFFFAOYSA-N 1 2 447.333 2.117 50 0 IEAALO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000032248669 569460943 /nfs/dbraw/zinc/46/09/43/569460943.db2.gz IIBCOFOPWZBGKS-QPPBQGQZSA-N 1 2 434.540 2.232 50 0 IEAALO CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000032248669 569460944 /nfs/dbraw/zinc/46/09/44/569460944.db2.gz IIBCOFOPWZBGKS-QPPBQGQZSA-N 1 2 434.540 2.232 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@H](c3ccccc3Cl)NC(=O)N2)CC1 ZINC000067285806 569466917 /nfs/dbraw/zinc/46/69/17/569466917.db2.gz ZSOWRIWIRXDITF-SFHVURJKSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=C(C(=O)OC)[C@@H](c3ccccc3Cl)NC(=O)N2)CC1 ZINC000067285808 569466972 /nfs/dbraw/zinc/46/69/72/569466972.db2.gz ZSOWRIWIRXDITF-GOSISDBHSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1cccc(F)c1 ZINC000067287243 569467159 /nfs/dbraw/zinc/46/71/59/569467159.db2.gz WYRYXHDAAKEPEG-LJQANCHMSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3ccccc3OCC)C2C(=O)OC)C1 ZINC000067287868 569467278 /nfs/dbraw/zinc/46/72/78/569467278.db2.gz KUPKEJMAXAJKGG-YWZLYKJASA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3ccccc3OCC)C2C(=O)OC)C1 ZINC000067287868 569467279 /nfs/dbraw/zinc/46/72/79/569467279.db2.gz KUPKEJMAXAJKGG-YWZLYKJASA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3ccccc3OCC)NC(=O)N2)C1 ZINC000067287868 569467280 /nfs/dbraw/zinc/46/72/80/569467280.db2.gz KUPKEJMAXAJKGG-YWZLYKJASA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3ccccc3OCC)NC(=O)N2)C1 ZINC000067287868 569467281 /nfs/dbraw/zinc/46/72/81/569467281.db2.gz KUPKEJMAXAJKGG-YWZLYKJASA-N 1 2 445.516 2.141 50 0 IEAALO COCCN1[NH+]=C(C)[C@@H](C)n2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C ZINC000008704250 569470301 /nfs/dbraw/zinc/47/03/01/569470301.db2.gz UCQWSCCITLLPRP-GFCCVEGCSA-N 1 2 448.886 2.141 50 0 IEAALO C[C@H](c1nc2ccccc2s1)[N@H+](C)CC(=O)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000008709212 569470713 /nfs/dbraw/zinc/47/07/13/569470713.db2.gz DKBLNUVFOMAAAV-QGZVFWFLSA-N 1 2 429.590 2.056 50 0 IEAALO C[C@H](c1nc2ccccc2s1)[N@@H+](C)CC(=O)N1CCN(CC(=O)N2CCCC2)CC1 ZINC000008709212 569470714 /nfs/dbraw/zinc/47/07/14/569470714.db2.gz DKBLNUVFOMAAAV-QGZVFWFLSA-N 1 2 429.590 2.056 50 0 IEAALO C[N@H+](CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O)Cc1ccccc1N1CCCC1 ZINC000008725910 569472188 /nfs/dbraw/zinc/47/21/88/569472188.db2.gz SQXPCXPVEAAJBR-XMMPIXPASA-N 1 2 435.528 2.217 50 0 IEAALO C[N@@H+](CC(=O)NN1C(=O)N[C@](C)(c2ccccc2)C1=O)Cc1ccccc1N1CCCC1 ZINC000008725910 569472189 /nfs/dbraw/zinc/47/21/89/569472189.db2.gz SQXPCXPVEAAJBR-XMMPIXPASA-N 1 2 435.528 2.217 50 0 IEAALO COc1ccc(C[NH+]2CCN(C(=O)CCc3c(C)nc4ncnn4c3C)CC2)cc1OC ZINC000039975990 569482123 /nfs/dbraw/zinc/48/21/23/569482123.db2.gz KGLXQYIKRHMTIX-UHFFFAOYSA-N 1 2 438.532 2.035 50 0 IEAALO COC(=O)c1ccc(C)c(S(=O)(=O)NCC[N@@H+]2CCc3cc(OC)c(OC)cc3C2)c1 ZINC000040149890 569492683 /nfs/dbraw/zinc/49/26/83/569492683.db2.gz NWBKMEJJOYXMKF-UHFFFAOYSA-N 1 2 448.541 2.135 50 0 IEAALO COC(=O)c1ccc(C)c(S(=O)(=O)NCC[N@H+]2CCc3cc(OC)c(OC)cc3C2)c1 ZINC000040149890 569492684 /nfs/dbraw/zinc/49/26/84/569492684.db2.gz NWBKMEJJOYXMKF-UHFFFAOYSA-N 1 2 448.541 2.135 50 0 IEAALO Cc1c(C)n2c(nc3c2c(=O)n(CCc2ccccc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000009060241 569499382 /nfs/dbraw/zinc/49/93/82/569499382.db2.gz XFXVJPPQBJTSKM-UHFFFAOYSA-N 1 2 445.527 2.296 50 0 IEAALO CN(Cc1ccc2c(c1)OCCO2)C(=O)C[NH+]1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000009253604 569516234 /nfs/dbraw/zinc/51/62/34/569516234.db2.gz FULVRDQEZAOJLE-UHFFFAOYSA-N 1 2 436.512 2.396 50 0 IEAALO O=C(c1ccccc1)N1CSC[C@H]1C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000069947042 569525026 /nfs/dbraw/zinc/52/50/26/569525026.db2.gz GCUNGVYWEBQVBV-NRFANRHFSA-N 1 2 425.554 2.425 50 0 IEAALO COc1ccc(S(=O)(=O)N(CC(=O)NCCCn2cc[nH+]c2)c2ccccc2)cc1 ZINC000009356088 569525454 /nfs/dbraw/zinc/52/54/54/569525454.db2.gz SGPZTICNSDPXLP-UHFFFAOYSA-N 1 2 428.514 2.294 50 0 IEAALO CCOC(=O)c1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccccc2)C(=O)N3)cc1 ZINC000009526722 569544461 /nfs/dbraw/zinc/54/44/61/569544461.db2.gz ZINPWEPWWXIYPZ-UHFFFAOYSA-N 1 2 434.496 2.213 50 0 biogenic IEAALO COc1cc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc(OC)c1 ZINC000009526801 569544526 /nfs/dbraw/zinc/54/45/26/569544526.db2.gz NEIXZQXFCHCUTD-UHFFFAOYSA-N 1 2 440.475 2.193 50 0 biogenic IEAALO O=C(C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)NN1C(=O)NC2(CCCCC2)C1=O ZINC000009713851 569562689 /nfs/dbraw/zinc/56/26/89/569562689.db2.gz VLSICMNWQGPGCC-KRWDZBQOSA-N 1 2 442.516 2.271 50 0 IEAALO O=C(C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2)NN1C(=O)NC2(CCCCC2)C1=O ZINC000009713851 569562690 /nfs/dbraw/zinc/56/26/90/569562690.db2.gz VLSICMNWQGPGCC-KRWDZBQOSA-N 1 2 442.516 2.271 50 0 IEAALO CCOC(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000071333760 569575668 /nfs/dbraw/zinc/57/56/68/569575668.db2.gz SEJPETXKFYUQOQ-MRXNPFEDSA-N 1 2 425.489 2.117 50 0 IEAALO Cn1cc[nH+]c1[C@@H](NC(=O)CSc1n[nH]c(=O)n1Cc1ccccc1)c1ccccc1 ZINC000010126452 569577992 /nfs/dbraw/zinc/57/79/92/569577992.db2.gz OEEAQUVNKJIEAU-IBGZPJMESA-N 1 2 434.525 2.351 50 0 IEAALO COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3s2)cc1 ZINC000013689294 569584661 /nfs/dbraw/zinc/58/46/61/569584661.db2.gz ALNMRJLQJIGODF-UHFFFAOYSA-N 1 2 446.554 2.493 50 0 IEAALO CCCCN(C)S(=O)(=O)N1CC[NH+](CCCc2nc(-c3cccs3)no2)CC1 ZINC000078336335 569586614 /nfs/dbraw/zinc/58/66/14/569586614.db2.gz CXLAZYZKHWQKRU-UHFFFAOYSA-N 1 2 427.596 2.325 50 0 IEAALO O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009466311 132318418 /nfs/dbraw/zinc/31/84/18/132318418.db2.gz RPGLARFNWXIMEW-KRWDZBQOSA-N 1 2 439.497 2.418 50 0 IEAALO CC(C)(C)NC(=O)CN1CCC[N@H+](CC(=O)NCc2ccccc2OC(F)(F)F)CC1 ZINC000022917162 518727168 /nfs/dbraw/zinc/72/71/68/518727168.db2.gz COCNGFCDKAOGJG-UHFFFAOYSA-N 1 2 444.498 2.124 50 0 IEAALO CC(C)(C)NC(=O)CN1CCC[N@@H+](CC(=O)NCc2ccccc2OC(F)(F)F)CC1 ZINC000022917162 518727173 /nfs/dbraw/zinc/72/71/73/518727173.db2.gz COCNGFCDKAOGJG-UHFFFAOYSA-N 1 2 444.498 2.124 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000020557834 520508447 /nfs/dbraw/zinc/50/84/47/520508447.db2.gz SMCHMMDKUNRBIK-LJQANCHMSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1CC[NH+](CC2=NC(=O)N[C@H](c3ccc(F)cc3)C2C(=O)OCC)CC1 ZINC000020557834 520508451 /nfs/dbraw/zinc/50/84/51/520508451.db2.gz SMCHMMDKUNRBIK-LJQANCHMSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560279 520512099 /nfs/dbraw/zinc/51/20/99/520512099.db2.gz HTIRTVKGVHRZQS-FXAWDEMLSA-N 1 2 429.517 2.441 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000020560279 520512112 /nfs/dbraw/zinc/51/21/12/520512112.db2.gz HTIRTVKGVHRZQS-FXAWDEMLSA-N 1 2 429.517 2.441 50 0 IEAALO CCOC(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc3ccccc3c2)CC1 ZINC000012386159 520562557 /nfs/dbraw/zinc/56/25/57/520562557.db2.gz WATRFRHENGDTHU-JOCHJYFZSA-N 1 2 437.540 2.332 50 0 IEAALO CCOC(=O)C1CCN(C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc3ccccc3c2)CC1 ZINC000012386159 520562562 /nfs/dbraw/zinc/56/25/62/520562562.db2.gz WATRFRHENGDTHU-JOCHJYFZSA-N 1 2 437.540 2.332 50 0 IEAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000012434991 520976993 /nfs/dbraw/zinc/97/69/93/520976993.db2.gz OVACXANXWOIEQP-HSZRJFAPSA-N 1 2 436.556 2.125 50 0 IEAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000012434991 520977000 /nfs/dbraw/zinc/97/70/00/520977000.db2.gz OVACXANXWOIEQP-HSZRJFAPSA-N 1 2 436.556 2.125 50 0 IEAALO CCOC(=O)c1cc(C)n(CC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C ZINC000020902382 521431681 /nfs/dbraw/zinc/43/16/81/521431681.db2.gz CZLVSXAWVYYSQK-UHFFFAOYSA-N 1 2 427.501 2.355 50 0 IEAALO COC(=O)c1ccc(N2C(=O)C[C@@H](N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1 ZINC000022802347 522079362 /nfs/dbraw/zinc/07/93/62/522079362.db2.gz BWFKSXOESQXZOQ-QNBZTBGESA-N 1 2 433.508 2.436 50 0 IEAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(CCCOC)C1=O ZINC000036028142 522402175 /nfs/dbraw/zinc/40/21/75/522402175.db2.gz ASKKERLSZJYRNC-UYAOXDASSA-N 1 2 437.606 2.359 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@H+](CC(=O)N(C)CC(=O)NC1CC1)CC2 ZINC000035336574 523040408 /nfs/dbraw/zinc/04/04/08/523040408.db2.gz JCOPGUJRAXWAER-RUZDIDTESA-N 1 2 437.540 2.388 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1ccccc1)[N@@H+](CC(=O)N(C)CC(=O)NC1CC1)CC2 ZINC000035336574 523040418 /nfs/dbraw/zinc/04/04/18/523040418.db2.gz JCOPGUJRAXWAER-RUZDIDTESA-N 1 2 437.540 2.388 50 0 IEAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@H+](CC(=O)N1CCC[C@@H](C(N)=O)C1)CC2 ZINC000012599943 523052089 /nfs/dbraw/zinc/05/20/89/523052089.db2.gz ABKADFQJXTULOI-DVECYGJZSA-N 1 2 437.540 2.375 50 0 IEAALO COc1cc2c(cc1OC)[C@H](c1ccccc1)[N@@H+](CC(=O)N1CCC[C@@H](C(N)=O)C1)CC2 ZINC000012599943 523052095 /nfs/dbraw/zinc/05/20/95/523052095.db2.gz ABKADFQJXTULOI-DVECYGJZSA-N 1 2 437.540 2.375 50 0 IEAALO COCc1nc(-c2ccc(C[NH+]3CCN(C(=O)[C@H](CC(C)C)NC(C)=O)CC3)cc2)no1 ZINC000022636871 523165967 /nfs/dbraw/zinc/16/59/67/523165967.db2.gz NCZXIRNUAGKNBS-FQEVSTJZSA-N 1 2 443.548 2.078 50 0 IEAALO COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000012747997 523507234 /nfs/dbraw/zinc/50/72/34/523507234.db2.gz RHHPRZYJRKSTOX-UHFFFAOYSA-N 1 2 442.335 2.168 50 0 IEAALO CCn1cc[nH+]c1CN(C)Cc1cnc(S(=O)(=O)CCOC)n1Cc1ccccc1 ZINC000012445421 523525759 /nfs/dbraw/zinc/52/57/59/523525759.db2.gz SSXZHWJUIPPTKX-UHFFFAOYSA-N 1 2 431.562 2.200 50 0 IEAALO CC[C@@]1(c2ccccc2)NC(=O)N(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000022918530 523748694 /nfs/dbraw/zinc/74/86/94/523748694.db2.gz PRJUTIZBHRVRIE-DEOSSOPVSA-N 1 2 436.512 2.348 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C=Cc3ccccc3)cc2)CC1 ZINC000035681143 523914610 /nfs/dbraw/zinc/91/46/10/523914610.db2.gz ZQOSPMNIHBKHQP-KPKJPENVSA-N 1 2 444.582 2.149 50 0 IEAALO COc1ccc(CCNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(C)cc2)cc1OC ZINC000012454169 523961228 /nfs/dbraw/zinc/96/12/28/523961228.db2.gz AXBNTFONGYYGAG-FQEVSTJZSA-N 1 2 425.529 2.062 50 0 IEAALO COc1ccc(CCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(C)cc2)cc1OC ZINC000012454169 523961231 /nfs/dbraw/zinc/96/12/31/523961231.db2.gz AXBNTFONGYYGAG-FQEVSTJZSA-N 1 2 425.529 2.062 50 0 IEAALO Cc1cccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCC3)c1C ZINC000021264388 524602821 /nfs/dbraw/zinc/60/28/21/524602821.db2.gz SOIVFCLWUYVYEI-UHFFFAOYSA-N 1 2 442.585 2.412 50 0 IEAALO COc1ccc(S(=O)(=O)N2CC[NH+](CCc3ccccn3)CC2)cc1OC(F)F ZINC000035671676 525036916 /nfs/dbraw/zinc/03/69/16/525036916.db2.gz PZHDJCCJPYBYSV-UHFFFAOYSA-N 1 2 427.473 2.241 50 0 IEAALO Cc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1 ZINC000035681037 525051810 /nfs/dbraw/zinc/05/18/10/525051810.db2.gz OTDFUBBIUWENMP-UHFFFAOYSA-N 1 2 432.571 2.058 50 0 IEAALO Cc1ccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)cc1 ZINC000022909158 525078486 /nfs/dbraw/zinc/07/84/86/525078486.db2.gz QNEMWXMZWVLXLA-UHFFFAOYSA-N 1 2 442.585 2.494 50 0 IEAALO C[C@]1(CSc2ccccc2C(=O)N2CC[NH+](Cc3cccs3)CC2)NC(=O)NC1=O ZINC000012759767 525276757 /nfs/dbraw/zinc/27/67/57/525276757.db2.gz QLENVDMFFLURIE-OAQYLSRUSA-N 1 2 444.582 2.396 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CCC3(CC2)[NH2+][C@@H](C(C)C)C(=O)N3C[C@@H]2CCCO2)cc1 ZINC000036024541 525524958 /nfs/dbraw/zinc/52/49/58/525524958.db2.gz WSSATVDXVISJNP-ICSRJNTNSA-N 1 2 435.590 2.111 50 0 IEAALO Cc1c(C(=O)NCC[NH+]2CCOCC2)n(Cc2cccc(F)c2)c(C)c1N1CCOCC1 ZINC000035837166 525612458 /nfs/dbraw/zinc/61/24/58/525612458.db2.gz ABZDWSFDVJJDTL-UHFFFAOYSA-N 1 2 444.551 2.191 50 0 IEAALO Cc1c(C)c2c(OCC(=O)NCC[NH+]3CCOCC3)cc3c(c2oc1=O)CCC(C)(C)O3 ZINC000020756689 525676821 /nfs/dbraw/zinc/67/68/21/525676821.db2.gz HCERAELVUYOBJP-UHFFFAOYSA-N 1 2 444.528 2.341 50 0 biogenic IEAALO Cc1ccc2c(c1)N=C(CCC(=O)N1CC[NH+](Cc3ccccc3)CC1)NS2(=O)=O ZINC000021880502 526170486 /nfs/dbraw/zinc/17/04/86/526170486.db2.gz BXCBGEBVDZYQMI-UHFFFAOYSA-N 1 2 426.542 2.442 50 0 IEAALO Cc1ccc2nc(-c3ccccc3)c(C[NH+]3CCN(CC(=O)N4CCOCC4)CC3)n2c1 ZINC000022924359 526242199 /nfs/dbraw/zinc/24/21/99/526242199.db2.gz SFCYPRNVFBVIJG-UHFFFAOYSA-N 1 2 433.556 2.286 50 0 IEAALO Cc1cc(C(=O)N2CCC[C@H](N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)C2)nc(C)n1 ZINC000020997555 526250136 /nfs/dbraw/zinc/25/01/36/526250136.db2.gz QJSYJYZILRBQEJ-FQEVSTJZSA-N 1 2 437.544 2.245 50 0 IEAALO O=C(NCCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cc2ccccc2o1 ZINC000012163315 526268659 /nfs/dbraw/zinc/26/86/59/526268659.db2.gz ZYZBZJOARVSWAU-UHFFFAOYSA-N 1 2 428.514 2.100 50 0 IEAALO Cc1nnc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(-c3ccccc3)cc2)o1 ZINC000012587689 526331517 /nfs/dbraw/zinc/33/15/17/526331517.db2.gz MPVJMHGQCGJSHQ-NRFANRHFSA-N 1 2 433.512 2.394 50 0 IEAALO Cc1nnc(CN(C)C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(-c3ccccc3)cc2)o1 ZINC000012587689 526331522 /nfs/dbraw/zinc/33/15/22/526331522.db2.gz MPVJMHGQCGJSHQ-NRFANRHFSA-N 1 2 433.512 2.394 50 0 IEAALO O=C(CC[C@H]1CCCN(C(=O)c2n[nH]c3c2CCC3)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000012313979 526570249 /nfs/dbraw/zinc/57/02/49/526570249.db2.gz JKSXGHDDCPXLHZ-GOSISDBHSA-N 1 2 436.560 2.275 50 0 IEAALO O=C(C[NH+]1CCN(Cc2c(Cl)cccc2Cl)CC1)N1CCC2(CC1)OCCO2 ZINC000022752027 526772480 /nfs/dbraw/zinc/77/24/80/526772480.db2.gz FINYODHLENSHHW-UHFFFAOYSA-N 1 2 428.360 2.477 50 0 IEAALO O=C(CN1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)Nc1ccccc1C(=O)NC1CC1 ZINC000022787666 526774559 /nfs/dbraw/zinc/77/45/59/526774559.db2.gz FKVKLZLPHDRKDK-UHFFFAOYSA-N 1 2 434.540 2.270 50 0 IEAALO O=C(CN1CC[NH+](Cc2ccsc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000022781704 526777557 /nfs/dbraw/zinc/77/75/57/526777557.db2.gz GQDNYGGQEDPLDO-UHFFFAOYSA-N 1 2 448.614 2.289 50 0 IEAALO O=C1CCCc2cc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4)CC3)ccc2N1 ZINC000021888506 526984690 /nfs/dbraw/zinc/98/46/90/526984690.db2.gz WDYAXAYUIXNLDX-UHFFFAOYSA-N 1 2 428.558 2.062 50 0 IEAALO Cn1c(C(=O)N2CCOc3ccc(C[NH+]4CCN(CCO)CC4)cc3C2)cc2ccccc21 ZINC000020601549 527042008 /nfs/dbraw/zinc/04/20/08/527042008.db2.gz IZKRYGWZLIKVRN-UHFFFAOYSA-N 1 2 448.567 2.323 50 0 IEAALO Cn1c(SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)nnc1C(F)(F)F ZINC000012553397 527082238 /nfs/dbraw/zinc/08/22/38/527082238.db2.gz MDHKWYNCWJHHCR-UHFFFAOYSA-N 1 2 429.468 2.075 50 0 IEAALO NS(=O)(=O)c1ccc(NC(=O)N2CC[NH+](CCOc3ccccc3Cl)CC2)cc1 ZINC000022758804 527316257 /nfs/dbraw/zinc/31/62/57/527316257.db2.gz NNRWKTUEEKKXCV-UHFFFAOYSA-N 1 2 438.937 2.216 50 0 IEAALO O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000021435675 527348203 /nfs/dbraw/zinc/34/82/03/527348203.db2.gz FNJBQHJXGOLTFW-UHFFFAOYSA-N 1 2 446.429 2.053 50 0 IEAALO 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446.504 2.140 50 0 IEAALO Cc1ccc(S(=O)(=O)Nc2ccc(C3(C(=O)NCC[NH+]4CCOCC4)CC3)cc2)cc1 ZINC000033115489 556555377 /nfs/dbraw/zinc/55/53/77/556555377.db2.gz RIEQSNWEJMWJPO-UHFFFAOYSA-N 1 2 443.569 2.276 50 0 IEAALO Cc1ccccc1S(=O)(=O)Nc1ccc(C2(C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000033115500 556555399 /nfs/dbraw/zinc/55/53/99/556555399.db2.gz MPDRKCBSGWDDOG-UHFFFAOYSA-N 1 2 443.569 2.276 50 0 IEAALO O=C(NCCC[NH+]1CCOCC1)C1(c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 ZINC000033115433 556555442 /nfs/dbraw/zinc/55/54/42/556555442.db2.gz VOUFUXHYEJVANR-UHFFFAOYSA-N 1 2 449.598 2.419 50 0 IEAALO COc1ccc(C(=O)N[C@@H](CCSC)C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000016637878 556619210 /nfs/dbraw/zinc/61/92/10/556619210.db2.gz NVSCLYTWWWPXEU-IBGZPJMESA-N 1 2 428.558 2.291 50 0 IEAALO NC(=O)C1(Nc2ccc(F)cc2)CC[NH+]([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1 ZINC000018217987 556687424 /nfs/dbraw/zinc/68/74/24/556687424.db2.gz NJKBXANSIAVEND-SFHVURJKSA-N 1 2 428.439 2.029 50 0 IEAALO NS(=O)(=O)c1ccc(NC(=O)C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000055345589 556740400 /nfs/dbraw/zinc/74/04/00/556740400.db2.gz LFGHOVWOZVDCAP-UHFFFAOYSA-N 1 2 442.463 2.114 50 0 IEAALO Cc1noc(C)c1S(=O)(=O)N[C@@H](C)C(=O)NCc1ccc(N2CCCCCC2)[nH+]c1 ZINC000058061721 556756061 /nfs/dbraw/zinc/75/60/61/556756061.db2.gz XJQRBBCDNNIZOF-HNNXBMFYSA-N 1 2 435.550 2.050 50 0 IEAALO C[C@@H](C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000058137358 556760788 /nfs/dbraw/zinc/76/07/88/556760788.db2.gz WQKVWUAVSGJWFS-ZDUSSCGKSA-N 1 2 436.434 2.075 50 0 IEAALO CC[N@@H+](Cc1nc2ccccc2c(=O)[nH]1)C[C@H](O)COc1ccc(C(C)=O)cc1OC ZINC000058140024 556761152 /nfs/dbraw/zinc/76/11/52/556761152.db2.gz HJMSCMWFFNWLIA-KRWDZBQOSA-N 1 2 425.485 2.396 50 0 IEAALO CC[N@H+](Cc1nc2ccccc2c(=O)[nH]1)C[C@H](O)COc1ccc(C(C)=O)cc1OC ZINC000058140024 556761153 /nfs/dbraw/zinc/76/11/53/556761153.db2.gz HJMSCMWFFNWLIA-KRWDZBQOSA-N 1 2 425.485 2.396 50 0 IEAALO CN(C)S(=O)(=O)c1cc(NC(=O)C[NH+]2CCN(c3ccccc3)CC2)ccc1Cl 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ZINC000049031446 557089625 /nfs/dbraw/zinc/08/96/25/557089625.db2.gz NIJFUDLVBQATGP-KRWDZBQOSA-N 1 2 426.498 2.358 50 0 IEAALO Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CC[NH+](Cc4ccccc4F)CC3)C2=O)cc1 ZINC000023440987 557092506 /nfs/dbraw/zinc/09/25/06/557092506.db2.gz KPGLQOGGZCUTGC-XMMPIXPASA-N 1 2 438.503 2.246 50 0 IEAALO O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000023819753 557118996 /nfs/dbraw/zinc/11/89/96/557118996.db2.gz JKJUYSIKJGKEGY-FQEVSTJZSA-N 1 2 429.542 2.424 50 0 IEAALO O=C1CCCN1c1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1 ZINC000023845428 557119881 /nfs/dbraw/zinc/11/98/81/557119881.db2.gz SMMIGULBOUJSQG-UHFFFAOYSA-N 1 2 429.542 2.124 50 0 IEAALO Cc1ccc(Cl)cc1N1CC[NH+]([C@H](C)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1 ZINC000014920926 557121366 /nfs/dbraw/zinc/12/13/66/557121366.db2.gz WGBANQUREXGAMV-OAHLLOKOSA-N 1 2 436.965 2.445 50 0 IEAALO O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000017845032 557126000 /nfs/dbraw/zinc/12/60/00/557126000.db2.gz CBGJFGWGQMBMRE-UHFFFAOYSA-N 1 2 439.940 2.492 50 0 IEAALO O=C(CCn1nc(-c2cccs2)oc1=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000023995209 557130928 /nfs/dbraw/zinc/13/09/28/557130928.db2.gz VUKFTGZTVVFWCP-UHFFFAOYSA-N 1 2 440.525 2.234 50 0 IEAALO CCn1c2ccccc2n(CC(=O)N[C@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)c1=O ZINC000024024502 557132360 /nfs/dbraw/zinc/13/23/60/557132360.db2.gz PTZNPWBFUALIPX-QFIPXVFZSA-N 1 2 449.511 2.479 50 0 IEAALO COc1ccc(C[NH+]2CCN(CC(=O)NCc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000023303948 557157212 /nfs/dbraw/zinc/15/72/12/557157212.db2.gz KULFMJJTYJNSFD-UHFFFAOYSA-N 1 2 443.544 2.155 50 0 IEAALO COc1ccc(C[NH+]2CCN(C(=O)CNC(=O)NCc3ccc(F)cc3)CC2)cc1F ZINC000024979085 557185241 /nfs/dbraw/zinc/18/52/41/557185241.db2.gz OXTWNNXTIIXGLY-UHFFFAOYSA-N 1 2 432.471 2.117 50 0 IEAALO Cc1cc(=O)c(C(=O)NCc2cc[nH+]c(N3CCOCC3)c2)nn1-c1ccc(Cl)cc1 ZINC000025290665 557202757 /nfs/dbraw/zinc/20/27/57/557202757.db2.gz DJKZSSSUUFGTNZ-UHFFFAOYSA-N 1 2 439.903 2.356 50 0 IEAALO CCCCN(C(=O)C[N@@H+]1CC[C@H]1c1ccccc1F)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000072308976 557330171 /nfs/dbraw/zinc/33/01/71/557330171.db2.gz MRTKZFGXIMCSRG-KRWDZBQOSA-N 1 2 431.512 2.248 50 0 IEAALO CCCCN(C(=O)C[N@H+]1CC[C@H]1c1ccccc1F)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000072308976 557330172 /nfs/dbraw/zinc/33/01/72/557330172.db2.gz MRTKZFGXIMCSRG-KRWDZBQOSA-N 1 2 431.512 2.248 50 0 IEAALO COc1ccc(Cn2nnnc2SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000023873303 557377463 /nfs/dbraw/zinc/37/74/63/557377463.db2.gz ZKOIUBBCMFTCNG-UHFFFAOYSA-N 1 2 438.557 2.167 50 0 IEAALO COc1ccc(C[N@H+](C[C@H](O)COc2ccccc2OC)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000104822962 557462224 /nfs/dbraw/zinc/46/22/24/557462224.db2.gz FKTFMWJUZDFPSK-OALUTQOASA-N 1 2 435.542 2.133 50 0 IEAALO COc1ccc(C[N@@H+](C[C@H](O)COc2ccccc2OC)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000104822962 557462229 /nfs/dbraw/zinc/46/22/29/557462229.db2.gz FKTFMWJUZDFPSK-OALUTQOASA-N 1 2 435.542 2.133 50 0 IEAALO CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1)N1C(=O)c2ccccc2C1=O ZINC000044928625 557541164 /nfs/dbraw/zinc/54/11/64/557541164.db2.gz NYCLTNOUBVLXHM-FQEVSTJZSA-N 1 2 434.496 2.088 50 0 IEAALO CS(=O)(=O)NC[C@@H]1CCCC[N@@H+]1CC(=O)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000229770898 557833094 /nfs/dbraw/zinc/83/30/94/557833094.db2.gz WGSSOLHVUMHORA-FXAWDEMLSA-N 1 2 439.578 2.497 50 0 IEAALO CS(=O)(=O)NC[C@@H]1CCCC[N@H+]1CC(=O)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000229770898 557833096 /nfs/dbraw/zinc/83/30/96/557833096.db2.gz WGSSOLHVUMHORA-FXAWDEMLSA-N 1 2 439.578 2.497 50 0 IEAALO O=C(NCCCn1cc[nH+]c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl ZINC000003279415 562933593 /nfs/dbraw/zinc/93/35/93/562933593.db2.gz FHCQQFKEXDBXSY-UHFFFAOYSA-N 1 2 447.344 2.031 50 0 IEAALO C[N@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc2c(c1)OCO2 ZINC000009796180 562976923 /nfs/dbraw/zinc/97/69/23/562976923.db2.gz FJVKIJRSCSYXTB-UHFFFAOYSA-N 1 2 431.514 2.270 50 0 IEAALO C[N@@H+](CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc2c(c1)OCO2 ZINC000009796180 562976925 /nfs/dbraw/zinc/97/69/25/562976925.db2.gz FJVKIJRSCSYXTB-UHFFFAOYSA-N 1 2 431.514 2.270 50 0 IEAALO O=C(CNC(=S)N(Cc1ccccc1F)C1CCCCC1)NCC[NH+]1CCOCC1 ZINC000015961353 563020504 /nfs/dbraw/zinc/02/05/04/563020504.db2.gz GFINFHKZDQWAHV-UHFFFAOYSA-N 1 2 436.597 2.283 50 0 IEAALO CCCOC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(C(=O)c3ccccc3)CC2)cc1 ZINC000019913343 563023285 /nfs/dbraw/zinc/02/32/85/563023285.db2.gz JIZZMPKMGFYVDE-NRFANRHFSA-N 1 2 426.513 2.451 50 0 IEAALO O=C(NCc1ccccc1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056896035 563142673 /nfs/dbraw/zinc/14/26/73/563142673.db2.gz AHYYQFBEONMHRN-DEOSSOPVSA-N 1 2 443.551 2.378 50 0 IEAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5cccnc5)CC4)c3CO2)cc1 ZINC000263619618 568778397 /nfs/dbraw/zinc/77/83/97/568778397.db2.gz ZPQRVJYGXWSYNV-HSZRJFAPSA-N 1 2 448.527 2.348 50 0 IEAALO O=C([C@H]([NH2+]Cc1ccccc1S(=O)(=O)N1CCOCC1)c1ccccc1)N1CCCC1 ZINC000084519403 568798318 /nfs/dbraw/zinc/79/83/18/568798318.db2.gz XCQKQIWWQADRIJ-JOCHJYFZSA-N 1 2 443.569 2.161 50 0 IEAALO Cc1nn(-c2ccc(Cl)cc2)cc1-c1noc(C(=O)NCCC[NH+]2CCOCC2)n1 ZINC000015729754 568813622 /nfs/dbraw/zinc/81/36/22/568813622.db2.gz BQMUOSRNVUNGRG-UHFFFAOYSA-N 1 2 430.896 2.336 50 0 IEAALO O=C1CCSc2ccc(S(=O)(=O)NCC[NH+]3CCN(c4ccccc4)CC3)cc2N1 ZINC000015732070 568815060 /nfs/dbraw/zinc/81/50/60/568815060.db2.gz FQMIUCXNLDSEEI-UHFFFAOYSA-N 1 2 446.598 2.221 50 0 IEAALO COc1ccc2c(c1)C[C@H](NC(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)CO2 ZINC000015787372 568836831 /nfs/dbraw/zinc/83/68/31/568836831.db2.gz GMUGDUFJLVQLLV-SFHVURJKSA-N 1 2 425.485 2.255 50 0 IEAALO CN1c2ccccc2N(C2CC[NH+](CC(=O)NCc3ccc(F)cc3)CC2)S1(=O)=O ZINC000575414221 568861033 /nfs/dbraw/zinc/86/10/33/568861033.db2.gz YPKXHBHCSSBZSP-UHFFFAOYSA-N 1 2 432.521 2.108 50 0 IEAALO Cc1nc2c(cc1C(=O)Nc1ccccc1-c1cn3c([nH+]1)CCCC3)c(=O)n(C)c(=O)n2C ZINC000575621529 568883154 /nfs/dbraw/zinc/88/31/54/568883154.db2.gz XYDUKBUUZQXEHM-UHFFFAOYSA-N 1 2 444.495 2.393 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@@H](c3ccccc3Cl)NC(=O)N2)C1 ZINC000226945070 568885613 /nfs/dbraw/zinc/88/56/13/568885613.db2.gz URSVRGCLIBNMAJ-SCLBCKFNSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@@H](c3ccccc3Cl)NC(=O)N2)C1 ZINC000226945070 568885614 /nfs/dbraw/zinc/88/56/14/568885614.db2.gz URSVRGCLIBNMAJ-SCLBCKFNSA-N 1 2 435.908 2.396 50 0 IEAALO Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000014246558 568893103 /nfs/dbraw/zinc/89/31/03/568893103.db2.gz FXBGTFUVIBLPPU-RMKNXTFCSA-N 1 2 427.570 2.473 50 0 IEAALO CCOC(=O)C1=C(C[N@H+](C)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1c1ccco1 ZINC000026853915 568919512 /nfs/dbraw/zinc/91/95/12/568919512.db2.gz XJZORUHXGIPXLD-HXUWFJFHSA-N 1 2 427.457 2.354 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+](C)Cc2ccc3c(c2)OCCO3)NC(=O)N[C@@H]1c1ccco1 ZINC000026853915 568919513 /nfs/dbraw/zinc/91/95/13/568919513.db2.gz XJZORUHXGIPXLD-HXUWFJFHSA-N 1 2 427.457 2.354 50 0 IEAALO COc1cccc(C[N@@H+](Cc2nc(C(=O)NCCN3CCOCC3)co2)CC2CC2)c1 ZINC000036082817 568947537 /nfs/dbraw/zinc/94/75/37/568947537.db2.gz IEABVZLBHHLPJA-UHFFFAOYSA-N 1 2 428.533 2.157 50 0 IEAALO COc1cccc(C[N@H+](Cc2nc(C(=O)NCCN3CCOCC3)co2)CC2CC2)c1 ZINC000036082817 568947539 /nfs/dbraw/zinc/94/75/39/568947539.db2.gz IEABVZLBHHLPJA-UHFFFAOYSA-N 1 2 428.533 2.157 50 0 IEAALO CCCC(=O)OC[C@H](O)C[N@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156592 568965488 /nfs/dbraw/zinc/96/54/88/568965488.db2.gz KHBGDWWRICKEHI-CQSZACIVSA-N 1 2 437.562 2.016 50 0 IEAALO CCCC(=O)OC[C@H](O)C[N@@H+](CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036156592 568965489 /nfs/dbraw/zinc/96/54/89/568965489.db2.gz KHBGDWWRICKEHI-CQSZACIVSA-N 1 2 437.562 2.016 50 0 IEAALO CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CC[NH+](CC)CC1 ZINC000064837222 568969529 /nfs/dbraw/zinc/96/95/29/568969529.db2.gz HIBKZYCSYQZJQW-UHFFFAOYSA-N 1 2 430.574 2.204 50 0 IEAALO COc1cccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccccc2C)CC3)c1 ZINC000065074747 569099134 /nfs/dbraw/zinc/09/91/34/569099134.db2.gz MPGJIFRVRIFNHD-UHFFFAOYSA-N 1 2 442.585 2.318 50 0 biogenic IEAALO O=S(=O)(c1cccc(Br)c1)N1CC[NH+](C[C@@H](O)c2ccccc2)CC1 ZINC000013130277 569125309 /nfs/dbraw/zinc/12/53/09/569125309.db2.gz LQRUVCLHPDAMLT-GOSISDBHSA-N 1 2 425.348 2.489 50 0 IEAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ncccn4)CC3)CC2)nc[nH+]1 ZINC000065274083 569128432 /nfs/dbraw/zinc/12/84/32/569128432.db2.gz FZHNRGOJEGVRFN-UHFFFAOYSA-N 1 2 438.580 2.434 50 0 IEAALO CCCNc1cc(N2CCC(CCC(=O)N3CCN(c4ncccn4)CC3)CC2)[nH+]cn1 ZINC000065274083 569128433 /nfs/dbraw/zinc/12/84/33/569128433.db2.gz FZHNRGOJEGVRFN-UHFFFAOYSA-N 1 2 438.580 2.434 50 0 IEAALO CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NCCCn2c(C)[nH+]c3ccccc32)c1 ZINC000036660908 569130421 /nfs/dbraw/zinc/13/04/21/569130421.db2.gz NRSGMPZWRIZTON-UHFFFAOYSA-N 1 2 442.541 2.422 50 0 IEAALO CN1C(=O)c2cccc3c2c1ccc3S(=O)(=O)N1CCC([C@@H](O)c2[nH]cc[nH+]2)CC1 ZINC000170619758 569147456 /nfs/dbraw/zinc/14/74/56/569147456.db2.gz HTUOLNMCKKPPLP-LJQANCHMSA-N 1 2 426.498 2.287 50 0 IEAALO CC(C)NS(=O)(=O)c1cccc(C(=O)N[C@@H](C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000016830957 569162503 /nfs/dbraw/zinc/16/25/03/569162503.db2.gz CCMFEINZFGSGOG-NRFANRHFSA-N 1 2 431.558 2.177 50 0 IEAALO CCC[C@H]1CN(CC(=O)NC(C2CC2)C2CC2)CC[N@@H+]1CC(=O)NC(C1CC1)C1CC1 ZINC000079058980 569323808 /nfs/dbraw/zinc/32/38/08/569323808.db2.gz CKZFEVZJEAEVAS-NRFANRHFSA-N 1 2 430.637 2.382 50 0 IEAALO CCC[C@H]1CN(CC(=O)NC(C2CC2)C2CC2)CC[N@H+]1CC(=O)NC(C1CC1)C1CC1 ZINC000079058980 569323809 /nfs/dbraw/zinc/32/38/09/569323809.db2.gz CKZFEVZJEAEVAS-NRFANRHFSA-N 1 2 430.637 2.382 50 0 IEAALO COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC[NH+]4CCOCC4)c3n2)cc1 ZINC000019848793 569330329 /nfs/dbraw/zinc/33/03/29/569330329.db2.gz DGWFPPRTONHKIB-UHFFFAOYSA-N 1 2 449.433 2.486 50 0 IEAALO O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NC1CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC000095435105 569366505 /nfs/dbraw/zinc/36/65/05/569366505.db2.gz FSTKRXOZTNMXOP-FGZHOGPDSA-N 1 2 435.524 2.444 50 0 IEAALO CSCC[C@H](Nc1nc(C)cc(C)n1)C(=O)N1CC[NH+](CCc2ccccn2)CC1 ZINC000095473499 569372472 /nfs/dbraw/zinc/37/24/72/569372472.db2.gz PMTNBHXDTMMXNL-FQEVSTJZSA-N 1 2 428.606 2.409 50 0 IEAALO Cn1c2ccccc2[nH+]c1N1CCN(C(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)CC1 ZINC000095474119 569372477 /nfs/dbraw/zinc/37/24/77/569372477.db2.gz AYDYJLAMFRZKFR-GOSISDBHSA-N 1 2 432.484 2.012 50 0 IEAALO Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC[N@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000096012743 569380187 /nfs/dbraw/zinc/38/01/87/569380187.db2.gz HQZZJDJLHGJFLZ-HDICACEKSA-N 1 2 434.514 2.087 50 0 IEAALO Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCC[N@@H+]1C[C@H]2CC[C@@H](C1)O2 ZINC000096012743 569380189 /nfs/dbraw/zinc/38/01/89/569380189.db2.gz HQZZJDJLHGJFLZ-HDICACEKSA-N 1 2 434.514 2.087 50 0 IEAALO CCCCn1c(N2CC[NH+](Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952393 569428470 /nfs/dbraw/zinc/42/84/70/569428470.db2.gz VDCXAEHNBMBGEU-UHFFFAOYSA-N 1 2 430.940 2.199 50 0 IEAALO CCCCn1c(N2CC[NH+](Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952401 569428523 /nfs/dbraw/zinc/42/85/23/569428523.db2.gz HSEFHJYBUAVTLN-UHFFFAOYSA-N 1 2 448.930 2.338 50 0 IEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3OC)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414251 569433785 /nfs/dbraw/zinc/43/37/85/569433785.db2.gz BZBJAFXIUGNIEQ-QFIPXVFZSA-N 1 2 436.512 2.298 50 0 IEAALO O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000030674209 569446082 /nfs/dbraw/zinc/44/60/82/569446082.db2.gz PGTKJFOCNSPUFT-UHFFFAOYSA-N 1 2 443.598 2.312 50 0 IEAALO Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NC[C@@H](c3cccs3)[NH+]3CCOCC3)c(C)c12 ZINC000031659461 569457014 /nfs/dbraw/zinc/45/70/14/569457014.db2.gz XTYZFLDOYQNFHQ-KRWDZBQOSA-N 1 2 443.573 2.062 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=NC(=O)N[C@@H](c3cccc(Cl)c3)C2C(=O)OC)C1 ZINC000067285551 569466779 /nfs/dbraw/zinc/46/67/79/569466779.db2.gz QNTUDDDIPYPJCW-KDOFPFPSSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=NC(=O)N[C@@H](c3cccc(Cl)c3)C2C(=O)OC)C1 ZINC000067285551 569466780 /nfs/dbraw/zinc/46/67/80/569466780.db2.gz QNTUDDDIPYPJCW-KDOFPFPSSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3cccc(Cl)c3)NC(=O)N2)C1 ZINC000067285551 569466781 /nfs/dbraw/zinc/46/67/81/569466781.db2.gz QNTUDDDIPYPJCW-KDOFPFPSSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3cccc(Cl)c3)NC(=O)N2)C1 ZINC000067285551 569466782 /nfs/dbraw/zinc/46/67/82/569466782.db2.gz QNTUDDDIPYPJCW-KDOFPFPSSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000067286530 569467089 /nfs/dbraw/zinc/46/70/89/569467089.db2.gz BALTZAMZXXTOMR-HXUWFJFHSA-N 1 2 429.517 2.259 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287455 569467203 /nfs/dbraw/zinc/46/72/03/569467203.db2.gz UYFCAJYZUVLUDS-QRWLVFNGSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287455 569467204 /nfs/dbraw/zinc/46/72/04/569467204.db2.gz UYFCAJYZUVLUDS-QRWLVFNGSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1OC ZINC000067287455 569467205 /nfs/dbraw/zinc/46/72/05/569467205.db2.gz UYFCAJYZUVLUDS-QRWLVFNGSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1OC ZINC000067287455 569467206 /nfs/dbraw/zinc/46/72/06/569467206.db2.gz UYFCAJYZUVLUDS-QRWLVFNGSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287459 569467311 /nfs/dbraw/zinc/46/73/11/569467311.db2.gz UYFCAJYZUVLUDS-YWZLYKJASA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287459 569467312 /nfs/dbraw/zinc/46/73/12/569467312.db2.gz UYFCAJYZUVLUDS-YWZLYKJASA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1OC ZINC000067287459 569467313 /nfs/dbraw/zinc/46/73/13/569467313.db2.gz UYFCAJYZUVLUDS-YWZLYKJASA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1ccccc1OC ZINC000067287459 569467314 /nfs/dbraw/zinc/46/73/14/569467314.db2.gz UYFCAJYZUVLUDS-YWZLYKJASA-N 1 2 445.516 2.141 50 0 IEAALO O=C(c1c[nH+]c2ccc(Cl)cc2c1N1CCN(c2ncccn2)CC1)N1CCOCC1 ZINC000067288105 569467371 /nfs/dbraw/zinc/46/73/71/569467371.db2.gz HYGNZVNZYFIZNU-UHFFFAOYSA-N 1 2 438.919 2.477 50 0 IEAALO COc1ccc(CNC(=O)[C@H](C)[N@@H+]2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000008936473 569488032 /nfs/dbraw/zinc/48/80/32/569488032.db2.gz RXCXKUOXKSVDDE-IBGZPJMESA-N 1 2 445.585 2.405 50 0 IEAALO COc1ccc(CNC(=O)[C@H](C)[N@H+]2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000008936473 569488033 /nfs/dbraw/zinc/48/80/33/569488033.db2.gz RXCXKUOXKSVDDE-IBGZPJMESA-N 1 2 445.585 2.405 50 0 IEAALO O=C(NCCS(=O)(=O)N1CCc2ccccc21)Nc1ccccc1C[NH+]1CCOCC1 ZINC000040152320 569493445 /nfs/dbraw/zinc/49/34/45/569493445.db2.gz ZNQRONJECAOSBI-UHFFFAOYSA-N 1 2 444.557 2.033 50 0 IEAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c(OC)c1 ZINC000008988354 569494933 /nfs/dbraw/zinc/49/49/33/569494933.db2.gz ILXROTVLHYNIJF-AWVSAENJSA-N 1 2 444.532 2.373 50 0 IEAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)c(OC)c1 ZINC000008988354 569494934 /nfs/dbraw/zinc/49/49/34/569494934.db2.gz ILXROTVLHYNIJF-AWVSAENJSA-N 1 2 444.532 2.373 50 0 IEAALO COCCN1C(=O)CN(C2CC[NH+](CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O ZINC000245170794 569497771 /nfs/dbraw/zinc/49/77/71/569497771.db2.gz XGSPZHRUDMNDIF-UHFFFAOYSA-N 1 2 443.331 2.307 50 0 IEAALO NC(=O)c1c2c(sc1NC(=O)C[NH+]1CCC(C(=O)N3CCCCCC3)CC1)CCC2 ZINC000009257109 569516797 /nfs/dbraw/zinc/51/67/97/569516797.db2.gz UZEDAPBCWQOMFX-UHFFFAOYSA-N 1 2 432.590 2.389 50 0 IEAALO Cn1cc(S(=O)(=O)N2CC[NH+](C3c4ccccc4-c4ccccc43)CC2)cc1C(N)=O ZINC000069950995 569525368 /nfs/dbraw/zinc/52/53/68/569525368.db2.gz VYSRCJUNIWBRJC-UHFFFAOYSA-N 1 2 436.537 2.200 50 0 IEAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1C[NH2+]CC(=O)Nc1ccc(F)c(F)c1 ZINC000009465393 569537941 /nfs/dbraw/zinc/53/79/41/569537941.db2.gz BOPQGLANPOPOQB-GFCCVEGCSA-N 1 2 432.880 2.211 50 0 IEAALO COc1cc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc(OC)c1 ZINC000009526889 569544577 /nfs/dbraw/zinc/54/45/77/569544577.db2.gz OOBKLIDXKGZHRN-UHFFFAOYSA-N 1 2 440.475 2.193 50 0 biogenic IEAALO Cc1cn2c(nc3c2c(=O)n(CCCc2ccccc2)c(=O)n3C)n1CCCn1cc[nH+]c1 ZINC000010233360 569579575 /nfs/dbraw/zinc/57/95/75/569579575.db2.gz QTTWNQHOBGWUGG-UHFFFAOYSA-N 1 2 445.527 2.377 50 0 IEAALO COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CC[NH+](CC(C)C)CC2)nc1N ZINC000071771999 569580865 /nfs/dbraw/zinc/58/08/65/569580865.db2.gz FPVRKKPRDRYTTG-UHFFFAOYSA-N 1 2 439.969 2.332 50 0 IEAALO O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000008718689 132291597 /nfs/dbraw/zinc/29/15/97/132291597.db2.gz SPUOMWMLMXHXQW-QFIPXVFZSA-N 1 2 449.555 2.010 50 0 IEAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)[NH+]1CCN(c2ccccn2)CC1 ZINC000008938367 132298515 /nfs/dbraw/zinc/29/85/15/132298515.db2.gz RBQCMBBNCBHZNB-GOSISDBHSA-N 1 2 443.573 2.015 50 0 IEAALO O=C(CCc1nnc2ccc(NCc3ccccc3)nn21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009743329 132328182 /nfs/dbraw/zinc/32/81/82/132328182.db2.gz OJEVZVBJZXUNMC-UHFFFAOYSA-N 1 2 442.527 2.413 50 0 IEAALO O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1)c1ccco1 ZINC000010718532 132336316 /nfs/dbraw/zinc/33/63/16/132336316.db2.gz MOWHISPFKJICCA-FQEVSTJZSA-N 1 2 434.496 2.169 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c(C)c1 ZINC000013042360 132343557 /nfs/dbraw/zinc/34/35/57/132343557.db2.gz LQLSWWDZCQOXRN-UHFFFAOYSA-N 1 2 442.585 2.448 50 0 IEAALO NC(=O)[C@H](c1ccccc1)[NH+]1CCN(c2ncnc3c2cnn3-c2ccc(F)cc2)CC1 ZINC000014093339 132356018 /nfs/dbraw/zinc/35/60/18/132356018.db2.gz XPACVVMRXVSZNH-FQEVSTJZSA-N 1 2 431.475 2.303 50 0 IEAALO O=C(c1cc(N2CCOCC2)ccn1)N1CC[NH+](CCOc2ccc(Cl)cc2)CC1 ZINC000014083410 132356067 /nfs/dbraw/zinc/35/60/67/132356067.db2.gz IEDXRGGDLYNZIC-UHFFFAOYSA-N 1 2 430.936 2.408 50 0 IEAALO CC(=O)c1ccc(N2CCN(CC(=O)N3CC[NH+](Cc4ccccc4F)CC3)CC2)cc1 ZINC000012562134 518349549 /nfs/dbraw/zinc/34/95/49/518349549.db2.gz VQGDBRSOUFOOQY-UHFFFAOYSA-N 1 2 438.547 2.495 50 0 IEAALO CC(C)(CNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)[NH+]1CCOCC1 ZINC000012906032 519262755 /nfs/dbraw/zinc/26/27/55/519262755.db2.gz RNTXFOBTMIKUTF-UHFFFAOYSA-N 1 2 431.558 2.006 50 0 IEAALO CC(C)[C@@H](NC(=O)C[NH+]1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCCCO2 ZINC000035380459 519797005 /nfs/dbraw/zinc/79/70/05/519797005.db2.gz UBBZNLRFNRLDSC-JOCHJYFZSA-N 1 2 425.533 2.273 50 0 IEAALO CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000020996996 519797949 /nfs/dbraw/zinc/79/79/49/519797949.db2.gz RNGAFKPOADIADA-OXQOHEQNSA-N 1 2 433.503 2.464 50 0 IEAALO CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000020996996 519797950 /nfs/dbraw/zinc/79/79/50/519797950.db2.gz RNGAFKPOADIADA-OXQOHEQNSA-N 1 2 433.503 2.464 50 0 IEAALO CC(C)[C@H](NC(=O)C[NH+]1CCN(c2ncccn2)CC1)c1ccc2c(c1)OCCCO2 ZINC000035380457 519818437 /nfs/dbraw/zinc/81/84/37/519818437.db2.gz UBBZNLRFNRLDSC-QFIPXVFZSA-N 1 2 425.533 2.273 50 0 IEAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1 ZINC000012434022 520976903 /nfs/dbraw/zinc/97/69/03/520976903.db2.gz SFTYVLHBWINIPU-OAQYLSRUSA-N 1 2 435.528 2.311 50 0 IEAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1 ZINC000012434022 520976912 /nfs/dbraw/zinc/97/69/12/520976912.db2.gz SFTYVLHBWINIPU-OAQYLSRUSA-N 1 2 435.528 2.311 50 0 IEAALO CC[N@H+](CCCNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccccc1 ZINC000012743820 521021271 /nfs/dbraw/zinc/02/12/71/521021271.db2.gz YMCDKBMBKJJMRG-UHFFFAOYSA-N 1 2 434.514 2.455 50 0 IEAALO CC[N@@H+](CCCNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1)c1ccccc1 ZINC000012743820 521021283 /nfs/dbraw/zinc/02/12/83/521021283.db2.gz YMCDKBMBKJJMRG-UHFFFAOYSA-N 1 2 434.514 2.455 50 0 IEAALO CCOc1ccccc1C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)CCOc1ccccc1 ZINC000012592865 521485131 /nfs/dbraw/zinc/48/51/31/521485131.db2.gz GZYOTQMANHGQMO-NRFANRHFSA-N 1 2 425.529 2.313 50 0 IEAALO CCOc1ccccc1C[N@H+]1CCNC(=O)[C@@H]1CC(=O)N(C)CCOc1ccccc1 ZINC000012592865 521485135 /nfs/dbraw/zinc/48/51/35/521485135.db2.gz GZYOTQMANHGQMO-NRFANRHFSA-N 1 2 425.529 2.313 50 0 IEAALO CC[C@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(CCCOC)C1=O ZINC000036028147 522011793 /nfs/dbraw/zinc/01/17/93/522011793.db2.gz IKWIVQVPDMVCBR-QFBILLFUSA-N 1 2 441.569 2.190 50 0 IEAALO COCCn1c(C)cc(O)c([C@@H](c2cccnc2)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697883 522065247 /nfs/dbraw/zinc/06/52/47/522065247.db2.gz XUDSKEYMJOVHTB-HSZRJFAPSA-N 1 2 435.528 2.210 50 0 IEAALO CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(C)cc3)CC2)N(CCCOC)C1=O ZINC000036028144 522333534 /nfs/dbraw/zinc/33/35/34/522333534.db2.gz ASKKERLSZJYRNC-QUCCMNQESA-N 1 2 437.606 2.359 50 0 IEAALO COc1cc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCc2ccccc2)cc(OC)c1 ZINC000012707405 522384898 /nfs/dbraw/zinc/38/48/98/522384898.db2.gz JYFYFTZZCUOEFE-JOCHJYFZSA-N 1 2 425.529 2.095 50 0 IEAALO COc1cc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)CCc2ccccc2)cc(OC)c1 ZINC000012707405 522384903 /nfs/dbraw/zinc/38/49/03/522384903.db2.gz JYFYFTZZCUOEFE-JOCHJYFZSA-N 1 2 425.529 2.095 50 0 IEAALO CN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccc(F)cc1 ZINC000012891312 522437460 /nfs/dbraw/zinc/43/74/60/522437460.db2.gz HIBQCIHNOXHWHG-VMPITWQZSA-N 1 2 431.533 2.304 50 0 IEAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000012560178 522498718 /nfs/dbraw/zinc/49/87/18/522498718.db2.gz AKBPSZHYBYUJAY-OAQYLSRUSA-N 1 2 434.496 2.110 50 0 IEAALO CCc1nnc(NC(=O)CCC(=O)N2CC[NH+](Cc3ccc(OC)c(F)c3)CC2)s1 ZINC000020443783 522762330 /nfs/dbraw/zinc/76/23/30/522762330.db2.gz KWRBRFCDQSDQFN-UHFFFAOYSA-N 1 2 435.525 2.311 50 0 IEAALO COc1cc([C@@H](C2Sc3nc(C)nn3C2=O)[NH+]2CCC(O)CC2)cc(OC)c1OC ZINC000023157962 522915661 /nfs/dbraw/zinc/91/56/61/522915661.db2.gz BBCUGSBOBISPMI-INIZCTEOSA-N 1 2 434.518 2.377 50 0 IEAALO COc1ccc(-n2c(O)c([C@H]3c4[nH]c5ccccc5c4CC[N@H+]3C)c(=O)n(C)c2=O)cc1 ZINC000020757257 523318815 /nfs/dbraw/zinc/31/88/15/523318815.db2.gz RPKDXDNXMALHIN-NRFANRHFSA-N 1 2 432.480 2.309 50 0 biogenic IEAALO COc1ccc(-n2c(O)c([C@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C)c(=O)n(C)c2=O)cc1 ZINC000020757257 523318823 /nfs/dbraw/zinc/31/88/23/523318823.db2.gz RPKDXDNXMALHIN-NRFANRHFSA-N 1 2 432.480 2.309 50 0 biogenic IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(NC(=O)COc3cccc(F)c3)c2)CC1 ZINC000012899667 523915140 /nfs/dbraw/zinc/91/51/40/523915140.db2.gz ICXZOUHPLROSIS-UHFFFAOYSA-N 1 2 441.912 2.433 50 0 IEAALO COc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2[nH]nc3c2CCCCC3)cc1C ZINC000012439696 524034772 /nfs/dbraw/zinc/03/47/72/524034772.db2.gz DKZDLUXLBQFUCS-OAQYLSRUSA-N 1 2 439.560 2.003 50 0 IEAALO COc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2[nH]nc3c2CCCCC3)cc1C ZINC000012439696 524034774 /nfs/dbraw/zinc/03/47/74/524034774.db2.gz DKZDLUXLBQFUCS-OAQYLSRUSA-N 1 2 439.560 2.003 50 0 IEAALO COc1ccc(N2C(=O)C[C@@H]([N@@H+]3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1OC ZINC000012774521 524390004 /nfs/dbraw/zinc/39/00/04/524390004.db2.gz KONJUXFKZOQRAS-QGZVFWFLSA-N 1 2 426.469 2.411 50 0 IEAALO COc1ccc(N2C(=O)C[C@@H]([N@H+]3CCc4cc(OC)c(OC)cc4C3)C2=O)cc1OC ZINC000012774521 524390016 /nfs/dbraw/zinc/39/00/16/524390016.db2.gz KONJUXFKZOQRAS-QGZVFWFLSA-N 1 2 426.469 2.411 50 0 IEAALO Cc1cc(NC(=O)CC[NH+]2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)no1 ZINC000012884937 525125830 /nfs/dbraw/zinc/12/58/30/525125830.db2.gz MKQWVXSPTWKGIM-UHFFFAOYSA-N 1 2 428.514 2.471 50 0 IEAALO Cc1ccc(S(=O)(=O)N(CC(=O)NCC[NH+]2CCOCC2)c2cc(C)cc(C)c2)cc1 ZINC000020567943 525505197 /nfs/dbraw/zinc/50/51/97/525505197.db2.gz YWVXNLHSFRMZMO-UHFFFAOYSA-N 1 2 445.585 2.256 50 0 IEAALO COc1cccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2cnn(-c3ccccc3C)c2)c1 ZINC000012297688 525948578 /nfs/dbraw/zinc/94/85/78/525948578.db2.gz CDOYXDPTUFSDBK-QHCPKHFHSA-N 1 2 447.539 2.196 50 0 IEAALO COc1cccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)NCc2cnn(-c3ccccc3C)c2)c1 ZINC000012297688 525948586 /nfs/dbraw/zinc/94/85/86/525948586.db2.gz CDOYXDPTUFSDBK-QHCPKHFHSA-N 1 2 447.539 2.196 50 0 IEAALO C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022803298 526217418 /nfs/dbraw/zinc/21/74/18/526217418.db2.gz YASBCVMOPPONCX-QGZVFWFLSA-N 1 2 436.512 2.297 50 0 IEAALO COc1cccc(OCCC[NH+]2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)c1 ZINC000035900096 526229616 /nfs/dbraw/zinc/22/96/16/526229616.db2.gz JCFWLXAYFIGFDY-UHFFFAOYSA-N 1 2 447.557 2.429 50 0 IEAALO O=C(c1cc(-c2ccncc2)n[nH]1)N1CCC[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000035508035 526597232 /nfs/dbraw/zinc/59/72/32/526597232.db2.gz WUIMGSZABYNKIX-LJQANCHMSA-N 1 2 445.527 2.068 50 0 IEAALO O=C(C[NH+]1CCN(Cc2ccc(Cl)cc2Cl)CC1)N1CCC2(CC1)OCCO2 ZINC000022752022 526773556 /nfs/dbraw/zinc/77/35/56/526773556.db2.gz UXFUTNYMAKQJOC-UHFFFAOYSA-N 1 2 428.360 2.477 50 0 IEAALO O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000013056319 526781901 /nfs/dbraw/zinc/78/19/01/526781901.db2.gz VNLSQKKIPSSNAF-UHFFFAOYSA-N 1 2 428.558 2.232 50 0 IEAALO Cc1sc2ncn(CC(=O)NC[C@H](c3cccs3)[NH+]3CCOCC3)c(=O)c2c1C ZINC000022373868 526897446 /nfs/dbraw/zinc/89/74/46/526897446.db2.gz GGMBICMJYMNJDY-OAHLLOKOSA-N 1 2 432.571 2.326 50 0 IEAALO O=C1CCc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)cc3c2N1CCC3 ZINC000022908555 526997656 /nfs/dbraw/zinc/99/76/56/526997656.db2.gz XNDHLORHNXKBSU-UHFFFAOYSA-N 1 2 425.554 2.419 50 0 IEAALO O=C1C[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N1C[C@@H]1CCCO1 ZINC000036025144 527012016 /nfs/dbraw/zinc/01/20/16/527012016.db2.gz WKIFUCXDTAYPDL-ZDUSSCGKSA-N 1 2 448.372 2.085 50 0 IEAALO O=C(N[C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022664599 527014469 /nfs/dbraw/zinc/01/44/69/527014469.db2.gz DNSIHMRXGVLGJV-SFHVURJKSA-N 1 2 440.475 2.187 50 0 IEAALO O=C(CSCc1cnn(-c2ccccc2)c1-n1cccc1)NCC[NH+]1CCOCC1 ZINC000020465227 527028606 /nfs/dbraw/zinc/02/86/06/527028606.db2.gz IXNGUWRZXJGZRT-UHFFFAOYSA-N 1 2 425.558 2.345 50 0 IEAALO O=C(CSc1nc(=O)n(CC[NH+]2CCOCC2)c2c1CCCC2)Nc1cccc(F)c1 ZINC000022909161 527053870 /nfs/dbraw/zinc/05/38/70/527053870.db2.gz VTNGKIBZNNMHAY-UHFFFAOYSA-N 1 2 446.548 2.324 50 0 IEAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCCN1CCCC1=O ZINC000012453421 527150911 /nfs/dbraw/zinc/15/09/11/527150911.db2.gz OJJPQKDDRWLLOG-QHCPKHFHSA-N 1 2 448.567 2.173 50 0 IEAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCCN1CCCC1=O ZINC000012453421 527150920 /nfs/dbraw/zinc/15/09/20/527150920.db2.gz OJJPQKDDRWLLOG-QHCPKHFHSA-N 1 2 448.567 2.173 50 0 IEAALO O=S(=O)(c1ccc(I)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000035622993 527276801 /nfs/dbraw/zinc/27/68/01/527276801.db2.gz HNNHIZNIPZUXHP-UHFFFAOYSA-N 1 2 429.283 2.197 50 0 IEAALO Cc1nn(C)cc1CNC(=O)C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012385273 527692566 /nfs/dbraw/zinc/69/25/66/527692566.db2.gz OZSUNBMLSGEJBG-HSZRJFAPSA-N 1 2 431.540 2.402 50 0 IEAALO Cc1nn(C)cc1CNC(=O)C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000012385273 527692568 /nfs/dbraw/zinc/69/25/68/527692568.db2.gz OZSUNBMLSGEJBG-HSZRJFAPSA-N 1 2 431.540 2.402 50 0 IEAALO CCc1[nH+]c2ccccc2n1CC(=O)N1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21 ZINC000009714911 536159571 /nfs/dbraw/zinc/15/95/71/536159571.db2.gz WDQJJUSNUYMMKV-NRFANRHFSA-N 1 2 434.496 2.252 50 0 IEAALO CC1CCC2(CC1)OC[C@@H](C(=O)NCC[NH+]1CCOCC1)N2C(=O)c1ccc(F)cc1 ZINC000034920284 555931174 /nfs/dbraw/zinc/93/11/74/555931174.db2.gz YXPJNHGWWNFCRC-GTPZEUEISA-N 1 2 433.524 2.022 50 0 IEAALO O=C(c1ccc(Cn2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000002952257 556151546 /nfs/dbraw/zinc/15/15/46/556151546.db2.gz IPPMWRHWVWZESI-UHFFFAOYSA-N 1 2 441.491 2.096 50 0 IEAALO Cc1oc2cc(OCC(=O)N3CC[NH+](CCO)CC3)ccc2c(=O)c1Oc1ccccc1 ZINC000013692481 556282069 /nfs/dbraw/zinc/28/20/69/556282069.db2.gz PPKCGCYSKUAWPD-UHFFFAOYSA-N 1 2 438.480 2.409 50 0 IEAALO CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000032741137 556302855 /nfs/dbraw/zinc/30/28/55/556302855.db2.gz JRIVXKUMTHVIKR-JOCHJYFZSA-N 1 2 445.585 2.138 50 0 IEAALO CCS(=O)(=O)c1ncc(C[N@H+](C)CCCN2CCOCC2)n1CCc1ccccc1 ZINC000011817027 556359568 /nfs/dbraw/zinc/35/95/68/556359568.db2.gz PIVANIIXVRLESQ-UHFFFAOYSA-N 1 2 434.606 2.074 50 0 IEAALO CCS(=O)(=O)c1ncc(C[N@@H+](C)CCCN2CCOCC2)n1CCc1ccccc1 ZINC000011817027 556359571 /nfs/dbraw/zinc/35/95/71/556359571.db2.gz PIVANIIXVRLESQ-UHFFFAOYSA-N 1 2 434.606 2.074 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(C(=O)C3CCN(C(=O)c4ccco4)CC3)CC2)cc1 ZINC000014119460 556371909 /nfs/dbraw/zinc/37/19/09/556371909.db2.gz FNLWFUSRRGVAAK-UHFFFAOYSA-N 1 2 441.528 2.364 50 0 IEAALO O=C(CC[C@H]1CCCN(C(=O)CCN2CCCCO2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011946773 556380392 /nfs/dbraw/zinc/38/03/92/556380392.db2.gz IKTPBNOYNCEKOP-OAQYLSRUSA-N 1 2 443.592 2.167 50 0 IEAALO CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)c1 ZINC000014180316 556382222 /nfs/dbraw/zinc/38/22/22/556382222.db2.gz VEUWSAUHPIQSIE-UHFFFAOYSA-N 1 2 431.558 2.352 50 0 IEAALO CCN(C(=O)[C@@H](C)Sc1[nH+]cnc2c1cnn2-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000014240871 556401587 /nfs/dbraw/zinc/40/15/87/556401587.db2.gz JRZBBVKAURTIDX-GDBMZVCRSA-N 1 2 445.570 2.332 50 0 IEAALO C[C@H](NC(=O)C[NH+]1CCN(c2nnnn2-c2ccccc2)CC1)c1ccccc1Cl ZINC000012974592 556420548 /nfs/dbraw/zinc/42/05/48/556420548.db2.gz YRCHAFDCTGDOOL-INIZCTEOSA-N 1 2 425.924 2.315 50 0 IEAALO COc1cc(C[C@]2(CCC(=O)NCC(C)(C)[NH+]3CCOCC3)CCC(=O)N2)ccc1F ZINC000014889457 556456241 /nfs/dbraw/zinc/45/62/41/556456241.db2.gz SLRQJRIJHQFDHQ-QHCPKHFHSA-N 1 2 435.540 2.033 50 0 IEAALO O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CC[NH+](Cc2cccs2)CC1 ZINC000013102492 556461319 /nfs/dbraw/zinc/46/13/19/556461319.db2.gz BARCWMFXMJHKMC-SFHVURJKSA-N 1 2 449.598 2.163 50 0 IEAALO CCCCNC(=O)Cc1noc(CN2CC[NH+](CCOc3ccc(Cl)cc3)CC2)n1 ZINC000029702301 556480258 /nfs/dbraw/zinc/48/02/58/556480258.db2.gz YKAQUCOYOQGMSD-UHFFFAOYSA-N 1 2 435.956 2.378 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)Cn3nc(C)c4ccccc4c3=O)CC2)c1 ZINC000029984872 556487988 /nfs/dbraw/zinc/48/79/88/556487988.db2.gz LJUWBDNUSPLINX-UHFFFAOYSA-N 1 2 436.512 2.067 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2cc[nH+]c(N3CCCC3)c2)cc1 ZINC000030012198 556489243 /nfs/dbraw/zinc/48/92/43/556489243.db2.gz JVUUDZJWHOBTKX-FQEVSTJZSA-N 1 2 428.558 2.460 50 0 IEAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030516180 556496320 /nfs/dbraw/zinc/49/63/20/556496320.db2.gz QRJAFBBBJXUIEK-IBGZPJMESA-N 1 2 427.530 2.317 50 0 IEAALO COCCN=C1Nc2ccccc2C[NH2+][C@@]12CCN(C(=O)COc1ccc(F)c(F)c1)C2 ZINC000065265815 556528856 /nfs/dbraw/zinc/52/88/56/556528856.db2.gz BRGDJWJRFIRNFN-HSZRJFAPSA-N 1 2 444.482 2.384 50 0 IEAALO CC[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(OC)nc3)c2)CC1 ZINC000015617182 556538644 /nfs/dbraw/zinc/53/86/44/556538644.db2.gz HRAOALUSOYQKQD-UHFFFAOYSA-N 1 2 438.937 2.322 50 0 IEAALO O=C(NCC[NH+]1CCOCC1)C1(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000033115486 556555530 /nfs/dbraw/zinc/55/55/30/556555530.db2.gz XNJNRFQZSQEZBN-UHFFFAOYSA-N 1 2 447.532 2.107 50 0 IEAALO COC(=O)[C@H](c1ccccc1Cl)N1CC[NH+](CC(=O)NCCCOC(C)C)CC1 ZINC000032909346 556573126 /nfs/dbraw/zinc/57/31/26/556573126.db2.gz XWEZYCHGWNJAPU-FQEVSTJZSA-N 1 2 425.957 2.103 50 0 IEAALO O=C(CC1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000032973922 556595992 /nfs/dbraw/zinc/59/59/92/556595992.db2.gz UMHFYOZKMXRQAN-UHFFFAOYSA-N 1 2 428.558 2.221 50 0 IEAALO COc1ccc([C@@H](CNC(=S)NCc2ccc3c(c2)OCO3)[NH+]2CCOCC2)cc1 ZINC000016318468 556600103 /nfs/dbraw/zinc/60/01/03/556600103.db2.gz WZMDYUQJFBSAAG-LJQANCHMSA-N 1 2 429.542 2.462 50 0 IEAALO COc1ccc([C@H](NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2[nH+]ccn2C)cc1 ZINC000016473035 556609925 /nfs/dbraw/zinc/60/99/25/556609925.db2.gz NFYPXOQUTQIACU-IBGZPJMESA-N 1 2 428.514 2.198 50 0 IEAALO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccccc4OC)CC3)C2=O)cc1 ZINC000016475010 556610126 /nfs/dbraw/zinc/61/01/26/556610126.db2.gz FOZROYJGUKYBLN-HXUWFJFHSA-N 1 2 437.496 2.326 50 0 IEAALO O=C(CCCc1nnc(C(=O)Nc2cccc(Cl)c2)s1)NCC[NH+]1CCOCC1 ZINC000032995217 556610470 /nfs/dbraw/zinc/61/04/70/556610470.db2.gz RXTSBFOSXCFOSM-UHFFFAOYSA-N 1 2 437.953 2.215 50 0 IEAALO COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c1O)[NH2+]CC2 ZINC000016996420 556652343 /nfs/dbraw/zinc/65/23/43/556652343.db2.gz BKXXKCNWHLPJKW-SFHVURJKSA-N 1 2 429.860 2.137 50 0 biogenic IEAALO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 ZINC000013580390 556699405 /nfs/dbraw/zinc/69/94/05/556699405.db2.gz CYANAHJGFQXGDN-UHFFFAOYSA-N 1 2 449.960 2.153 50 0 IEAALO Cc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCC[N@H+]3Cc3cccs3)CC2)c(C)c1 ZINC000055358375 556740504 /nfs/dbraw/zinc/74/05/04/556740504.db2.gz AHKLWAMVTLAFJB-OAQYLSRUSA-N 1 2 426.586 2.404 50 0 IEAALO Cc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCC[N@@H+]3Cc3cccs3)CC2)c(C)c1 ZINC000055358375 556740506 /nfs/dbraw/zinc/74/05/06/556740506.db2.gz AHKLWAMVTLAFJB-OAQYLSRUSA-N 1 2 426.586 2.404 50 0 IEAALO CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc(-n3cc[nH+]c3)nn2)cc1 ZINC000058163017 556766311 /nfs/dbraw/zinc/76/63/11/556766311.db2.gz DEUBMSBYAHDZGL-HNNXBMFYSA-N 1 2 428.518 2.184 50 0 IEAALO CCSc1nnc(NC(=O)[C@H]2CCC[N@H+](Cc3nc(-c4ncccn4)no3)C2)s1 ZINC000062022917 556766340 /nfs/dbraw/zinc/76/63/40/556766340.db2.gz GAMDJYPPISBVAB-NSHDSACASA-N 1 2 432.535 2.341 50 0 IEAALO CCSc1nnc(NC(=O)[C@H]2CCC[N@@H+](Cc3nc(-c4ncccn4)no3)C2)s1 ZINC000062022917 556766341 /nfs/dbraw/zinc/76/63/41/556766341.db2.gz GAMDJYPPISBVAB-NSHDSACASA-N 1 2 432.535 2.341 50 0 IEAALO COc1ccc(CCN2C[C@@H](C(=O)N3CCC(n4cc[nH+]c4)CC3)CC2=O)cc1OC ZINC000058439802 556788639 /nfs/dbraw/zinc/78/86/39/556788639.db2.gz KWPNXTWWUQMRJN-SFHVURJKSA-N 1 2 426.517 2.155 50 0 IEAALO Cn1ccnc1[C@@](O)(CCNC(=O)N1CC[NH+](Cc2cccs2)CC1)C(F)(F)F ZINC000059300777 556797162 /nfs/dbraw/zinc/79/71/62/556797162.db2.gz KKMNSMOFZKGBHA-KRWDZBQOSA-N 1 2 431.484 2.149 50 0 IEAALO Cc1[nH+]cn(-c2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)ncn2)c1C ZINC000072437779 556973119 /nfs/dbraw/zinc/97/31/19/556973119.db2.gz KJFVDZDWPJOWLI-UHFFFAOYSA-N 1 2 435.488 2.404 50 0 IEAALO Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)ncn2)c1C ZINC000072442042 556973476 /nfs/dbraw/zinc/97/34/76/556973476.db2.gz ROMNEIDTKMTLAX-UHFFFAOYSA-N 1 2 426.546 2.407 50 0 IEAALO CCOC(=O)c1cnn(-c2cc(=O)n(C)c3ccccc23)c1C[NH2+]Cc1cn(C)nc1C ZINC000020293811 557005901 /nfs/dbraw/zinc/00/59/01/557005901.db2.gz GDOVDXTYWKEANB-UHFFFAOYSA-N 1 2 434.500 2.233 50 0 IEAALO COc1ccc2c(c1)oc1c(c2=O)[C@H](c2ccncc2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308396 557006846 /nfs/dbraw/zinc/00/68/46/557006846.db2.gz OTTXWDGPBMQPOA-NRFANRHFSA-N 1 2 435.480 2.464 50 0 IEAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4OC)n3)c2C)CC1 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/nfs/dbraw/zinc/16/97/08/557169708.db2.gz GKEUWDLRMJSBRD-UHFFFAOYSA-N 1 2 439.000 2.100 50 0 IEAALO COC(=O)[C@@H](c1ccccc1Cl)N1CC[NH+]([C@@H](C)C(=O)NC(=O)NC(C)(C)C)CC1 ZINC000024887715 557176950 /nfs/dbraw/zinc/17/69/50/557176950.db2.gz IFLUBXLIHUXQRZ-WMLDXEAASA-N 1 2 438.956 2.185 50 0 IEAALO COc1cc(CNC(=O)C[N@@H+]2CCC[C@H]2C(=O)N(C)C)ccc1OCc1ccccc1 ZINC000024925831 557179672 /nfs/dbraw/zinc/17/96/72/557179672.db2.gz MRVNTFDXEMDLPX-FQEVSTJZSA-N 1 2 425.529 2.443 50 0 IEAALO COc1cc(CNC(=O)C[N@H+]2CCC[C@H]2C(=O)N(C)C)ccc1OCc1ccccc1 ZINC000024925831 557179678 /nfs/dbraw/zinc/17/96/78/557179678.db2.gz MRVNTFDXEMDLPX-FQEVSTJZSA-N 1 2 425.529 2.443 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 ZINC000025402010 557208321 /nfs/dbraw/zinc/20/83/21/557208321.db2.gz YKGNZGCKGWQUEV-UHFFFAOYSA-N 1 2 448.541 2.242 50 0 IEAALO COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CC[NH+](CCO)CC2)cc1OC ZINC000025666296 557220886 /nfs/dbraw/zinc/22/08/86/557220886.db2.gz MPMQQFYTXJIXRV-UHFFFAOYSA-N 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C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCC[N@H+](Cc3cn4cc(Cl)ccc4n3)CC1)CS2 ZINC000072292931 557346703 /nfs/dbraw/zinc/34/67/03/557346703.db2.gz YLLGNBZSWWZMGK-LAUBAEHRSA-N 1 2 447.992 2.476 50 0 IEAALO C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCC[N@@H+](Cc3cn4cc(Cl)ccc4n3)CC1)CS2 ZINC000072292931 557346706 /nfs/dbraw/zinc/34/67/06/557346706.db2.gz YLLGNBZSWWZMGK-LAUBAEHRSA-N 1 2 447.992 2.476 50 0 IEAALO CC[C@@]1([NH+]2CCN(C(=O)CCc3c[nH]c4ccccc34)CC2)CCN(S(C)(=O)=O)C1 ZINC000102912525 557411977 /nfs/dbraw/zinc/41/19/77/557411977.db2.gz ULTHFBBGTFALCZ-JOCHJYFZSA-N 1 2 432.590 2.059 50 0 IEAALO O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000044903122 557540497 /nfs/dbraw/zinc/54/04/97/557540497.db2.gz GPUIPSZPWZMFFA-MECCDNJOSA-N 1 2 432.524 2.375 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCc2cc[nH+]c(N3CCCC3)c2)cc1 ZINC000040049921 557685500 /nfs/dbraw/zinc/68/55/00/557685500.db2.gz JVUUDZJWHOBTKX-HXUWFJFHSA-N 1 2 428.558 2.460 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3csc(-c4cnn(C)c4)n3)CC2)cc1 ZINC000040143583 557701988 /nfs/dbraw/zinc/70/19/88/557701988.db2.gz FATQAYVNTOIRKL-UHFFFAOYSA-N 1 2 427.530 2.389 50 0 IEAALO Cc1ccc(C(=O)N(CC[NH+]2CCOCC2)C[C@H]2CN(Cc3ccco3)CCO2)cc1 ZINC000034691876 557849056 /nfs/dbraw/zinc/84/90/56/557849056.db2.gz JLNJRLBUBBHBMS-HSZRJFAPSA-N 1 2 427.545 2.263 50 0 IEAALO CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2)cc1 ZINC000015940631 563019309 /nfs/dbraw/zinc/01/93/09/563019309.db2.gz CYBKSDNPYDNOBS-UHFFFAOYSA-N 1 2 447.557 2.338 50 0 IEAALO O=C(CNC(=S)N(Cc1ccc(F)cc1)C1CCCCC1)NCC[NH+]1CCOCC1 ZINC000015961355 563020486 /nfs/dbraw/zinc/02/04/86/563020486.db2.gz SBLBODOOSZHKRU-UHFFFAOYSA-N 1 2 436.597 2.283 50 0 IEAALO COc1ccc([C@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5ccncc5)CC4)c3CO2)cc1 ZINC000263616937 568776968 /nfs/dbraw/zinc/77/69/68/568776968.db2.gz LGKKYBAZDIQNPM-HSZRJFAPSA-N 1 2 448.527 2.348 50 0 IEAALO C/C(C=NNC(=O)c1nnn(-c2nonc2N)c1C[NH+]1CCCCC1)=C\c1ccccc1 ZINC000015934685 568858913 /nfs/dbraw/zinc/85/89/13/568858913.db2.gz GRCCYFLXSRGXKD-PDKLKJKLSA-N 1 2 435.492 2.038 50 0 IEAALO COc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccc(C)cc1 ZINC000054093201 568917856 /nfs/dbraw/zinc/91/78/56/568917856.db2.gz XIJYJJROVXHSKQ-RXVVDRJESA-N 1 2 437.583 2.350 50 0 IEAALO Cc1ccc(CNC(=O)Cn2ncc3c2nc[nH+]c3N2CCN(c3ccccc3)CC2)o1 ZINC000064761569 568952468 /nfs/dbraw/zinc/95/24/68/568952468.db2.gz GXMWUAXCTNYXTN-UHFFFAOYSA-N 1 2 431.500 2.371 50 0 IEAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COc1ccccc1 ZINC000036159541 568967307 /nfs/dbraw/zinc/96/73/07/568967307.db2.gz CGFJKFIZKFTGGC-HNNXBMFYSA-N 1 2 429.542 2.362 50 0 IEAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)COc1ccccc1 ZINC000036159541 568967308 /nfs/dbraw/zinc/96/73/08/568967308.db2.gz CGFJKFIZKFTGGC-HNNXBMFYSA-N 1 2 429.542 2.362 50 0 IEAALO O=C(c1cc(=O)nc2sc(N3CCCCC3)nn21)N1CC[NH+](Cc2ccccc2)CC1 ZINC000064836243 568969097 /nfs/dbraw/zinc/96/90/97/568969097.db2.gz SLBQDULCSLNNFM-UHFFFAOYSA-N 1 2 438.557 2.099 50 0 IEAALO CNC(=O)N1CCC(n2c(C)nc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)c2C)CC1 ZINC000065257467 569123449 /nfs/dbraw/zinc/12/34/49/569123449.db2.gz DCGJGESZAHFZCE-UHFFFAOYSA-N 1 2 438.576 2.434 50 0 IEAALO Cc1sc(-n2cnnn2)c(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1C ZINC000524735567 569128171 /nfs/dbraw/zinc/12/81/71/569128171.db2.gz KRGKLONXDJOSSR-UHFFFAOYSA-N 1 2 426.502 2.027 50 0 IEAALO CCOC(=O)N1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)[nH+]cn3)CC2)CC1 ZINC000065274120 569128383 /nfs/dbraw/zinc/12/83/83/569128383.db2.gz GFXKIALXENYRRB-UHFFFAOYSA-N 1 2 430.553 2.348 50 0 IEAALO CCOC(=O)N1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)nc[nH+]3)CC2)CC1 ZINC000065274120 569128385 /nfs/dbraw/zinc/12/83/85/569128385.db2.gz GFXKIALXENYRRB-UHFFFAOYSA-N 1 2 430.553 2.348 50 0 IEAALO COc1ccccc1N1CCN(C(=O)Cn2ncc3c2nc[nH+]c3N2CCCCC2)CC1 ZINC000065295053 569131327 /nfs/dbraw/zinc/13/13/27/569131327.db2.gz VILGYDSVIVBGGM-UHFFFAOYSA-N 1 2 435.532 2.174 50 0 IEAALO Cc1cc(NC(=O)CSCC(=O)NC2CCN(c3[nH]c4ccccc4[nH+]3)CC2)no1 ZINC000065589720 569139951 /nfs/dbraw/zinc/13/99/51/569139951.db2.gz XMZPYFNXSDMYPP-UHFFFAOYSA-N 1 2 428.518 2.316 50 0 IEAALO O=C(Cn1cc(OCc2ccccc2)c(=O)cc1CO)N1CC[NH+](Cc2ccccc2)CC1 ZINC000071285237 569150765 /nfs/dbraw/zinc/15/07/65/569150765.db2.gz BZHJYGHEMPMLCH-UHFFFAOYSA-N 1 2 447.535 2.264 50 0 IEAALO CC(C)NS(=O)(=O)c1cccc(C(=O)N[C@H](C[NH+]2CCOCC2)c2ccccc2)c1 ZINC000016830958 569162467 /nfs/dbraw/zinc/16/24/67/569162467.db2.gz CCMFEINZFGSGOG-OAQYLSRUSA-N 1 2 431.558 2.177 50 0 IEAALO O=C(C[N@@H+]1CCC[C@H]1Cn1cnc2ccccc21)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000089878672 569166580 /nfs/dbraw/zinc/16/65/80/569166580.db2.gz AAQZMBVVXZQENZ-VQTJNVASSA-N 1 2 444.601 2.459 50 0 IEAALO O=C(C[N@H+]1CCC[C@H]1Cn1cnc2ccccc21)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000089878672 569166581 /nfs/dbraw/zinc/16/65/81/569166581.db2.gz AAQZMBVVXZQENZ-VQTJNVASSA-N 1 2 444.601 2.459 50 0 IEAALO C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@H](O)[C@@]21C ZINC000002103026 569179837 /nfs/dbraw/zinc/17/98/37/569179837.db2.gz KJPDWMMNIXDJJC-JVHKIXCESA-N 1 2 428.529 2.322 50 0 biogenic IEAALO O=C(CN1CC[NH+](CCN2C(=O)c3cccc4cccc(c43)C2=O)CC1)Nc1cccnc1 ZINC000252481709 569186417 /nfs/dbraw/zinc/18/64/17/569186417.db2.gz CQUNAADPNBAFKU-UHFFFAOYSA-N 1 2 443.507 2.087 50 0 IEAALO Cc1noc(C)c1C[NH+]1CCN(C(=O)CC[C@H]2NC(=O)N(c3ccccc3)C2=O)CC1 ZINC000252497223 569187997 /nfs/dbraw/zinc/18/79/97/569187997.db2.gz QBSZRBXRRUIGSD-LJQANCHMSA-N 1 2 425.489 2.045 50 0 IEAALO CC1=[NH+]N(Cc2ccc(F)cc2)c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C1 ZINC000010357152 569188358 /nfs/dbraw/zinc/18/83/58/569188358.db2.gz ADUUDOYVNZLSHB-UHFFFAOYSA-N 1 2 432.459 2.480 50 0 IEAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C[N@@H+](C)CC2 ZINC000003006867 569213018 /nfs/dbraw/zinc/21/30/18/569213018.db2.gz ZFQJZFFZTNJGDE-UHFFFAOYSA-N 1 2 437.543 2.025 50 0 IEAALO COC(=O)c1c2c(sc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C[N@H+](C)CC2 ZINC000003006867 569213019 /nfs/dbraw/zinc/21/30/19/569213019.db2.gz ZFQJZFFZTNJGDE-UHFFFAOYSA-N 1 2 437.543 2.025 50 0 IEAALO COc1ccc(-n2c(=O)c3ccc(C(=O)N4CC[NH+](C)CC4)cc3[nH]c2=S)cc1OC ZINC000020102403 569333957 /nfs/dbraw/zinc/33/39/57/569333957.db2.gz BDGFAFDSWAVBFP-UHFFFAOYSA-N 1 2 440.525 2.079 50 0 IEAALO COc1ccc(-c2nc(CSCC(=O)NCC[NH+]3CCOCC3)c(C)o2)cc1OC ZINC000020241103 569357869 /nfs/dbraw/zinc/35/78/69/569357869.db2.gz AHZSGTOQZNQWNE-UHFFFAOYSA-N 1 2 435.546 2.349 50 0 IEAALO COc1ccc2[nH]c3c([nH]c(=S)n(CCCCC(=O)N4CC[NH+](C)CC4)c3=O)c2c1 ZINC000020331576 569361025 /nfs/dbraw/zinc/36/10/25/569361025.db2.gz AKHVMSXIRXGHKH-UHFFFAOYSA-N 1 2 429.546 2.493 50 0 IEAALO COC(=O)c1ccoc1CC1CCN(C(=O)C[NH+]2CCN(c3ccccn3)CC2)CC1 ZINC000095451919 569367873 /nfs/dbraw/zinc/36/78/73/569367873.db2.gz OLTAQSYAIACNPX-UHFFFAOYSA-N 1 2 426.517 2.065 50 0 IEAALO CCn1c(CCC(=O)N2CCC[C@@H]2c2[nH]cc[nH+]2)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000095458557 569369172 /nfs/dbraw/zinc/36/91/72/569369172.db2.gz IEJPIYZPBIBIPC-GOSISDBHSA-N 1 2 444.561 2.326 50 0 IEAALO O=C(COc1coc(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O)NCc1ccco1 ZINC000056949832 569428283 /nfs/dbraw/zinc/42/82/83/569428283.db2.gz IJBWMAASQDLGRK-UHFFFAOYSA-N 1 2 441.459 2.389 50 0 IEAALO CC(C)Cn1c2c(nc1N1CC[NH+](Cc3ccccc3Cl)CC1)n(C)c(=O)[nH]c2=O ZINC000056952476 569428489 /nfs/dbraw/zinc/42/84/89/569428489.db2.gz BALSNZCYIAFYQC-UHFFFAOYSA-N 1 2 430.940 2.055 50 0 IEAALO CC(C)Cn1c2c(nc1N1CC[NH+](Cc3cccc(Cl)c3)CC1)n(C)c(=O)[nH]c2=O ZINC000056952478 569428504 /nfs/dbraw/zinc/42/85/04/569428504.db2.gz AUFAAHFQMZIDJI-UHFFFAOYSA-N 1 2 430.940 2.055 50 0 IEAALO CCCCn1c(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952400 569428506 /nfs/dbraw/zinc/42/85/06/569428506.db2.gz WWRDIQCMVLOMTH-UHFFFAOYSA-N 1 2 430.940 2.199 50 0 IEAALO CS(=O)(=O)N1CC[NH+](C[C@@H](O)COC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000032490616 569461891 /nfs/dbraw/zinc/46/18/91/569461891.db2.gz GEPPYNVHEWPJQG-HXUWFJFHSA-N 1 2 440.512 2.009 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@H]1c1ccccc1OC ZINC000067287463 569467329 /nfs/dbraw/zinc/46/73/29/569467329.db2.gz AKDRMDAMULOTAC-FQEVSTJZSA-N 1 2 445.516 2.141 50 0 IEAALO C[C@@H](C(=O)NCCc1cccs1)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008853298 569479558 /nfs/dbraw/zinc/47/95/58/569479558.db2.gz XSOSLLAXZYEWLB-INIZCTEOSA-N 1 2 439.578 2.331 50 0 IEAALO C[C@@H](C(=O)NCCc1cccs1)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008853298 569479559 /nfs/dbraw/zinc/47/95/59/569479559.db2.gz XSOSLLAXZYEWLB-INIZCTEOSA-N 1 2 439.578 2.331 50 0 IEAALO Cc1nc(COc2cccc(C(=O)N[C@H]3CS(=O)(=O)C[C@@H]3[NH+]3CCCCC3)c2)cs1 ZINC000069978803 569526736 /nfs/dbraw/zinc/52/67/36/569526736.db2.gz LXBAHHVOOWUSMN-PMACEKPBSA-N 1 2 449.598 2.412 50 0 IEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 ZINC000009378110 569527578 /nfs/dbraw/zinc/52/75/78/569527578.db2.gz GREZEMOIRSDASU-SFHVURJKSA-N 1 2 442.541 2.232 50 0 IEAALO COc1cc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)cc(OC)c1 ZINC000009526737 569544515 /nfs/dbraw/zinc/54/45/15/569544515.db2.gz UTFRHWHLWMHMTK-UHFFFAOYSA-N 1 2 436.512 2.362 50 0 IEAALO CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)C[N@H+](C)Cc1ccc2c(c1)OCCO2 ZINC000009632301 569553956 /nfs/dbraw/zinc/55/39/56/569553956.db2.gz ARZVWZKPHMDIOM-UHFFFAOYSA-N 1 2 447.513 2.174 50 0 IEAALO CCOC(=O)c1c(C)c(C(N)=O)sc1NC(=O)C[N@@H+](C)Cc1ccc2c(c1)OCCO2 ZINC000009632301 569553957 /nfs/dbraw/zinc/55/39/57/569553957.db2.gz ARZVWZKPHMDIOM-UHFFFAOYSA-N 1 2 447.513 2.174 50 0 IEAALO CCn1c(=O)c(C(=O)C[N@@H+]2CCC[C@@H]2c2cccn2C)c(N)n(Cc2ccccc2)c1=O ZINC000009664850 569557492 /nfs/dbraw/zinc/55/74/92/569557492.db2.gz WTLZZQATEPUBJS-LJQANCHMSA-N 1 2 435.528 2.019 50 0 IEAALO CCn1c(=O)c(C(=O)C[N@H+]2CCC[C@@H]2c2cccn2C)c(N)n(Cc2ccccc2)c1=O ZINC000009664850 569557493 /nfs/dbraw/zinc/55/74/93/569557493.db2.gz WTLZZQATEPUBJS-LJQANCHMSA-N 1 2 435.528 2.019 50 0 IEAALO O=C(NCCCn1cc[nH+]c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009672177 569558760 /nfs/dbraw/zinc/55/87/60/569558760.db2.gz KNBNLMGKXLNKBV-UHFFFAOYSA-N 1 2 442.497 2.275 50 0 IEAALO Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)NCCCn3cc[nH+]c3)CC2)c1C ZINC000009685412 569560617 /nfs/dbraw/zinc/56/06/17/569560617.db2.gz CFBZHDKCISCNFI-UHFFFAOYSA-N 1 2 433.578 2.223 50 0 IEAALO C[C@H]1Cc2ccccc2N1C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009861560 569571977 /nfs/dbraw/zinc/57/19/77/569571977.db2.gz CHVCTIWCTQYSIL-KRWDZBQOSA-N 1 2 431.533 2.500 50 0 IEAALO C[C@H]1Cc2ccccc2N1C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009861560 569571978 /nfs/dbraw/zinc/57/19/78/569571978.db2.gz CHVCTIWCTQYSIL-KRWDZBQOSA-N 1 2 431.533 2.500 50 0 IEAALO C[C@@H]1Cc2ccccc2N1C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009861558 569572003 /nfs/dbraw/zinc/57/20/03/569572003.db2.gz CHVCTIWCTQYSIL-QGZVFWFLSA-N 1 2 431.533 2.500 50 0 IEAALO C[C@@H]1Cc2ccccc2N1C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000009861558 569572004 /nfs/dbraw/zinc/57/20/04/569572004.db2.gz CHVCTIWCTQYSIL-QGZVFWFLSA-N 1 2 431.533 2.500 50 0 IEAALO O=C(CSc1nnc(C[NH+]2CCCC2)o1)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000009963909 569575870 /nfs/dbraw/zinc/57/58/70/569575870.db2.gz APSZODLWUBAIJD-MRXNPFEDSA-N 1 2 442.607 2.106 50 0 IEAALO CCCC[NH+]1CCN(c2ncc(S(=O)(=O)c3ccc(OC)c(Cl)c3)c(N)n2)CC1 ZINC000071771621 569580839 /nfs/dbraw/zinc/58/08/39/569580839.db2.gz ARXWNFPJYYFFDU-UHFFFAOYSA-N 1 2 439.969 2.476 50 0 IEAALO FC(F)(Cl)Oc1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cc1 ZINC000000970313 132236291 /nfs/dbraw/zinc/23/62/91/132236291.db2.gz UNDZBHCOOBFMTC-UHFFFAOYSA-N 1 2 442.854 2.456 50 0 IEAALO COc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CC[NH+](C)CC4)c(F)cc3c2=O)cc1 ZINC000009119277 132304720 /nfs/dbraw/zinc/30/47/20/132304720.db2.gz BICRFQLPALMGST-UHFFFAOYSA-N 1 2 445.516 2.271 50 0 IEAALO CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000009245284 132310633 /nfs/dbraw/zinc/31/06/33/132310633.db2.gz CKYZSTKYWXDCOO-JLHYYAGUSA-N 1 2 428.558 2.474 50 0 IEAALO FC(F)(F)Oc1ccc(Nc2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)cc1 ZINC000009708902 132326935 /nfs/dbraw/zinc/32/69/35/132326935.db2.gz YWHRNMVRTJUVOJ-UHFFFAOYSA-N 1 2 426.399 2.187 50 0 IEAALO O=C(CSc1nnc(N2CCCCC2)n1C1CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000011779527 132339566 /nfs/dbraw/zinc/33/95/66/132339566.db2.gz IKEVDYBOZGEWOB-UHFFFAOYSA-N 1 2 427.578 2.439 50 0 IEAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000013114781 132344922 /nfs/dbraw/zinc/34/49/22/132344922.db2.gz SJRROOIGIRJPSM-MWTRTKDXSA-N 1 2 442.564 2.058 50 0 IEAALO CC(C)[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1nnc2ccccc2c1=O ZINC000020547978 519788982 /nfs/dbraw/zinc/78/89/82/519788982.db2.gz FZYLSPWAWDLRHN-QFIPXVFZSA-N 1 2 449.511 2.062 50 0 IEAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2cc(C3CC3)n[nH]2)cc1 ZINC000012447149 520974197 /nfs/dbraw/zinc/97/41/97/520974197.db2.gz NGUKOQRYJJEHOA-OAQYLSRUSA-N 1 2 425.533 2.035 50 0 IEAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)N(C)Cc2cc(C3CC3)n[nH]2)cc1 ZINC000012447149 520974205 /nfs/dbraw/zinc/97/42/05/520974205.db2.gz NGUKOQRYJJEHOA-OAQYLSRUSA-N 1 2 425.533 2.035 50 0 IEAALO CCOC(=O)c1sc2nc3c(cc2c1NC(=O)N1CC[NH+](CCO)CC1)CCCC3 ZINC000020622170 521620090 /nfs/dbraw/zinc/62/00/90/521620090.db2.gz GEEVBAHGVMPPFT-UHFFFAOYSA-N 1 2 432.546 2.494 50 0 IEAALO CCCn1c(N)c(C(=O)C[N@H+](CC)Cc2ccc(Br)s2)c(=O)n(C)c1=O ZINC000020814897 521631063 /nfs/dbraw/zinc/63/10/63/521631063.db2.gz OUDBHFRJRRBPJH-UHFFFAOYSA-N 1 2 443.367 2.068 50 0 IEAALO CCCn1c(N)c(C(=O)C[N@@H+](CC)Cc2ccc(Br)s2)c(=O)n(C)c1=O ZINC000020814897 521631065 /nfs/dbraw/zinc/63/10/65/521631065.db2.gz OUDBHFRJRRBPJH-UHFFFAOYSA-N 1 2 443.367 2.068 50 0 IEAALO CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)CC1 ZINC000021738229 521666125 /nfs/dbraw/zinc/66/61/25/521666125.db2.gz VASHLQLHEGDJHH-CYBMUJFWSA-N 1 2 436.534 2.407 50 0 IEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(-c4nnco4)cc1)[N@H+](C)CC3)OCO2 ZINC000035178570 521890394 /nfs/dbraw/zinc/89/03/94/521890394.db2.gz HKUDYRAROQQEBN-QGZVFWFLSA-N 1 2 433.428 2.027 50 0 biogenic IEAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(-c4nnco4)cc1)[N@@H+](C)CC3)OCO2 ZINC000035178570 521890401 /nfs/dbraw/zinc/89/04/01/521890401.db2.gz HKUDYRAROQQEBN-QGZVFWFLSA-N 1 2 433.428 2.027 50 0 biogenic IEAALO COCCn1c(C)cc(O)c([C@H](c2ccccn2)[NH+]2CCN(c3ccccn3)CC2)c1=O ZINC000022697846 522065396 /nfs/dbraw/zinc/06/53/96/522065396.db2.gz BUCGNBIUQDIBBV-QHCPKHFHSA-N 1 2 435.528 2.210 50 0 IEAALO COCC(=O)N1CCC(Oc2ccc(C(=O)N3CCN(c4cccc[nH+]4)CC3)cc2)CC1 ZINC000012440151 522735903 /nfs/dbraw/zinc/73/59/03/522735903.db2.gz ACGMUHTYUHNJGY-UHFFFAOYSA-N 1 2 438.528 2.060 50 0 IEAALO COc1cc([C@@H]2CC(=O)c3c(C)nc(N4CC[NH+](C)CC4)nc3C2)cc(OC)c1OC ZINC000012389273 522926413 /nfs/dbraw/zinc/92/64/13/522926413.db2.gz GULMFRXEBYOSBJ-HNNXBMFYSA-N 1 2 426.517 2.475 50 0 IEAALO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2cccc(F)c2F)CC3)o1 ZINC000020599101 522961215 /nfs/dbraw/zinc/96/12/15/522961215.db2.gz YNHDYZHPDJGPHW-UHFFFAOYSA-N 1 2 431.443 2.284 50 0 IEAALO COCc1ccc(C(=O)NCc2nnc3n2CC[N@H+](Cc2cccc(F)c2F)CC3)o1 ZINC000020599101 522961218 /nfs/dbraw/zinc/96/12/18/522961218.db2.gz YNHDYZHPDJGPHW-UHFFFAOYSA-N 1 2 431.443 2.284 50 0 IEAALO COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC[NH+]4CCOCC4)ccc32)cc1 ZINC000020533601 523088345 /nfs/dbraw/zinc/08/83/45/523088345.db2.gz PFBPLCVFGFJWHV-UHFFFAOYSA-N 1 2 438.480 2.296 50 0 biogenic IEAALO COc1ccc(-n2c(O)c([C@@H]3c4[nH]c5ccccc5c4CC[N@H+]3C)c(=O)n(C)c2=O)cc1 ZINC000020757263 523319613 /nfs/dbraw/zinc/31/96/13/523319613.db2.gz RPKDXDNXMALHIN-OAQYLSRUSA-N 1 2 432.480 2.309 50 0 biogenic IEAALO COc1ccc(-n2c(O)c([C@@H]3c4[nH]c5ccccc5c4CC[N@@H+]3C)c(=O)n(C)c2=O)cc1 ZINC000020757263 523319618 /nfs/dbraw/zinc/31/96/18/523319618.db2.gz RPKDXDNXMALHIN-OAQYLSRUSA-N 1 2 432.480 2.309 50 0 biogenic IEAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1 ZINC000035982196 523915682 /nfs/dbraw/zinc/91/56/82/523915682.db2.gz PJAHINKGMBVIEM-UHFFFAOYSA-N 1 2 428.308 2.231 50 0 IEAALO COCCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1 ZINC000014406184 523959979 /nfs/dbraw/zinc/95/99/79/523959979.db2.gz BFYISXMJSXCEHY-IBGZPJMESA-N 1 2 446.504 2.003 50 0 IEAALO COc1ccc(CCNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(OC)c(C)c2)cc1 ZINC000012589073 523960563 /nfs/dbraw/zinc/96/05/63/523960563.db2.gz XYAGSRNBKCCFLE-NRFANRHFSA-N 1 2 425.529 2.062 50 0 IEAALO COc1ccc(CCNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(OC)c(C)c2)cc1 ZINC000012589073 523960567 /nfs/dbraw/zinc/96/05/67/523960567.db2.gz XYAGSRNBKCCFLE-NRFANRHFSA-N 1 2 425.529 2.062 50 0 IEAALO COc1ccc(C[NH+]2CCN(Cc3nc4cc(OC)c(OC)cc4c(=O)[nH]3)CC2)cc1F ZINC000022914973 524032832 /nfs/dbraw/zinc/03/28/32/524032832.db2.gz FBWMAZGMZXWWBD-UHFFFAOYSA-N 1 2 442.491 2.406 50 0 IEAALO COc1ccccc1[C@H](NC(=O)CCN1C(=O)NC2(CCCCC2)C1=O)c1[nH+]ccn1C ZINC000012629258 524795499 /nfs/dbraw/zinc/79/54/99/524795499.db2.gz HTEIXWGRFQLVCC-IBGZPJMESA-N 1 2 439.516 2.279 50 0 IEAALO COc1ccc(OC)c(CCC(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000012740353 524815201 /nfs/dbraw/zinc/81/52/01/524815201.db2.gz KHKOFQPOFSJEOZ-UHFFFAOYSA-N 1 2 447.557 2.211 50 0 IEAALO CS(=O)(=O)N1CCc2cc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)ccc21 ZINC000020889044 525185839 /nfs/dbraw/zinc/18/58/39/525185839.db2.gz OKXXGRHXUYSYGN-VMPITWQZSA-N 1 2 425.554 2.480 50 0 IEAALO COc1ccc([C@@H](NC(=O)CN2CC[NH+](CC(=O)N3CCCCC3)CC2)C(C)C)cc1 ZINC000022813191 525193651 /nfs/dbraw/zinc/19/36/51/525193651.db2.gz PZAWZDRDTQHLQE-DEOSSOPVSA-N 1 2 430.593 2.139 50 0 IEAALO Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCC[NH+]3CCOCC3)cc2)ccc1F ZINC000012520844 525420173 /nfs/dbraw/zinc/42/01/73/525420173.db2.gz HWEBFPAMKGCRPP-UHFFFAOYSA-N 1 2 435.521 2.387 50 0 IEAALO C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000014809427 526135756 /nfs/dbraw/zinc/13/57/56/526135756.db2.gz JRQBXQJPKQDYPL-OAHLLOKOSA-N 1 2 437.496 2.479 50 0 IEAALO O=C(C1CCN(c2ccc(N3CCCCC3)nn2)CC1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033256169 526306185 /nfs/dbraw/zinc/30/61/85/526306185.db2.gz YPBLLYKOZRBYLG-UHFFFAOYSA-N 1 2 435.576 2.427 50 0 IEAALO O=C(NCCS(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1)c1ccccc1Cl ZINC000012422824 526367725 /nfs/dbraw/zinc/36/77/25/526367725.db2.gz KXVKVSHJRQSNJO-UHFFFAOYSA-N 1 2 435.977 2.260 50 0 IEAALO O=C(CCCn1cnc2ccccc2c1=O)N1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000021973039 526472630 /nfs/dbraw/zinc/47/26/30/526472630.db2.gz CPNWLHGFJDOPQO-UHFFFAOYSA-N 1 2 432.524 2.456 50 0 IEAALO O=C(c1cc(-c2cccnc2)n[nH]1)N1CCC[C@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)C1 ZINC000035508220 526593080 /nfs/dbraw/zinc/59/30/80/526593080.db2.gz PCRFRJMLNALIFS-IBGZPJMESA-N 1 2 445.527 2.068 50 0 IEAALO O=C(c1cnc2ccccc2n1)N1CCc2[nH+]c(N3CCCC3)nc(N3CCOCC3)c2C1 ZINC000034756491 526877007 /nfs/dbraw/zinc/87/70/07/526877007.db2.gz QJLPYWZZULXEIL-UHFFFAOYSA-N 1 2 445.527 2.055 50 0 IEAALO O=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000012535767 527007401 /nfs/dbraw/zinc/00/74/01/527007401.db2.gz NNQZEGDJBYAWGP-UHFFFAOYSA-N 1 2 432.933 2.106 50 0 IEAALO O=C1C[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N1C[C@H]1CCCO1 ZINC000036025145 527012253 /nfs/dbraw/zinc/01/22/53/527012253.db2.gz WKIFUCXDTAYPDL-CYBMUJFWSA-N 1 2 448.372 2.085 50 0 IEAALO O=C1c2ccccc2C(=O)N1CN(CCCn1cc[nH+]c1)CN1C(=O)c2ccccc2C1=O ZINC000020458374 527132051 /nfs/dbraw/zinc/13/20/51/527132051.db2.gz FCGSEUHDKZDSCU-UHFFFAOYSA-N 1 2 443.463 2.083 50 0 IEAALO Cn1cc(I)c(C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)n1 ZINC000020528439 527240437 /nfs/dbraw/zinc/24/04/37/527240437.db2.gz QOAOCMGWUSMJMS-UHFFFAOYSA-N 1 2 426.258 2.109 50 0 IEAALO Cc1nn(-c2cc(N(C)C)ncn2)c(C)c1CCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035482534 527518889 /nfs/dbraw/zinc/51/88/89/527518889.db2.gz GQTGFYQXQKZBGC-UHFFFAOYSA-N 1 2 434.548 2.022 50 0 IEAALO Cn1ncc2c3ccccc3n(CCCC(=O)N3CCN(c4cccc[nH+]4)CC3)c2c1=O ZINC000035372259 527589397 /nfs/dbraw/zinc/58/93/97/527589397.db2.gz KSRLXIPHWVNNMH-UHFFFAOYSA-N 1 2 430.512 2.412 50 0 IEAALO O=C(/C=C/c1cnn(Cc2ccccc2)c1)N1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000035349150 527650435 /nfs/dbraw/zinc/65/04/35/527650435.db2.gz GLYQAYMAXTZXFO-ZHACJKMWSA-N 1 2 435.572 2.491 50 0 IEAALO CCC(=O)N(c1nnc(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)s1)C1CC1 ZINC000013112249 535296200 /nfs/dbraw/zinc/29/62/00/535296200.db2.gz VXHBXFPUQSRXNX-UHFFFAOYSA-N 1 2 432.575 2.279 50 0 IEAALO CCCNC(=O)c1coc(CN2CC[NH+](Cc3ccc(OC)c(OC)c3OC)CC2)n1 ZINC000034678157 555796821 /nfs/dbraw/zinc/79/68/21/555796821.db2.gz CNMFUOCMNBBICK-UHFFFAOYSA-N 1 2 432.521 2.158 50 0 IEAALO CC1CCC2(CC1)OC[C@H](C(=O)NCC[NH+]1CCOCC1)N2C(=O)c1ccccc1F ZINC000034920950 555931459 /nfs/dbraw/zinc/93/14/59/555931459.db2.gz DNRRSSROGQARNR-WEQDKIBNSA-N 1 2 433.524 2.022 50 0 IEAALO COc1cc(OC)cc(N2C(=O)C[C@@H]([NH+]3CCC(C(=O)N4CCCCC4)CC3)C2=O)c1 ZINC000004698506 556006747 /nfs/dbraw/zinc/00/67/47/556006747.db2.gz MGCBHOAIWLOOIV-HXUWFJFHSA-N 1 2 429.517 2.060 50 0 IEAALO COc1ccccc1[C@H](C)[N@H+](C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O ZINC000097674829 556289136 /nfs/dbraw/zinc/28/91/36/556289136.db2.gz XQGIMGAJTJMOLQ-INIZCTEOSA-N 1 2 436.512 2.062 50 0 IEAALO COc1ccccc1[C@H](C)[N@@H+](C)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O ZINC000097674829 556289139 /nfs/dbraw/zinc/28/91/39/556289139.db2.gz XQGIMGAJTJMOLQ-INIZCTEOSA-N 1 2 436.512 2.062 50 0 IEAALO COc1cc([C@H]2C(C(N)=O)=C(C)N=C3[NH+]=C(CCCO)NN32)ccc1OCc1ccccc1 ZINC000011859431 556368245 /nfs/dbraw/zinc/36/82/45/556368245.db2.gz KKJFAMLSCUPRBL-QFIPXVFZSA-N 1 2 449.511 2.435 50 0 IEAALO COc1ccc(OC)c(C[NH+]2CCN(C(=O)C3CCN(C(=O)c4ccco4)CC3)CC2)c1 ZINC000014119477 556371837 /nfs/dbraw/zinc/37/18/37/556371837.db2.gz LFQGKMNHTJJBQA-UHFFFAOYSA-N 1 2 441.528 2.493 50 0 IEAALO CN(Cc1ccccc1F)C(=O)C[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012990034 556428420 /nfs/dbraw/zinc/42/84/20/556428420.db2.gz ZIWXXBGTMZNBEX-UHFFFAOYSA-N 1 2 437.512 2.320 50 0 IEAALO CN(Cc1ccccc1F)C(=O)C[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012990034 556428422 /nfs/dbraw/zinc/42/84/22/556428422.db2.gz ZIWXXBGTMZNBEX-UHFFFAOYSA-N 1 2 437.512 2.320 50 0 IEAALO O=C1N[C@@H](CC2CCCCC2)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccc(F)cc4)c3)C[C@H]12 ZINC000014742870 556439672 /nfs/dbraw/zinc/43/96/72/556439672.db2.gz JSUQEOYULKBHIY-FCHUYYIVSA-N 1 2 439.535 2.493 50 0 IEAALO O=C1N[C@@H](CC2CCCCC2)C(=O)N2CC[N@H+](Cc3cnn(-c4ccc(F)cc4)c3)C[C@H]12 ZINC000014742870 556439673 /nfs/dbraw/zinc/43/96/73/556439673.db2.gz JSUQEOYULKBHIY-FCHUYYIVSA-N 1 2 439.535 2.493 50 0 IEAALO Cc1cccc(S(=O)(=O)NC2CC[NH+]([C@@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)c1 ZINC000072277691 556458118 /nfs/dbraw/zinc/45/81/18/556458118.db2.gz WWMMFWGKCQIGHX-OAQYLSRUSA-N 1 2 441.553 2.065 50 0 IEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@H+](Cc3cccc(C)n3)C2)nn1 ZINC000014975644 556468470 /nfs/dbraw/zinc/46/84/70/556468470.db2.gz BCKDCFBNDJUAPK-FPOVZHCZSA-N 1 2 440.548 2.423 50 0 IEAALO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC3CCCCCC3)[N@@H+](Cc3cccc(C)n3)C2)nn1 ZINC000014975644 556468475 /nfs/dbraw/zinc/46/84/75/556468475.db2.gz BCKDCFBNDJUAPK-FPOVZHCZSA-N 1 2 440.548 2.423 50 0 IEAALO O=C(COc1ccccc1)NCCc1nnc2n1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000014992067 556475548 /nfs/dbraw/zinc/47/55/48/556475548.db2.gz LSMXXQVFRPOUJL-UHFFFAOYSA-N 1 2 441.482 2.352 50 0 IEAALO O=C(COc1ccccc1)NCCc1nnc2n1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000014992067 556475551 /nfs/dbraw/zinc/47/55/51/556475551.db2.gz LSMXXQVFRPOUJL-UHFFFAOYSA-N 1 2 441.482 2.352 50 0 IEAALO COCC(=O)Nc1cc(C(=O)NCCn2cc[nH+]c2)cc2nc(-c3ccccc3)n(C)c21 ZINC000014996756 556478254 /nfs/dbraw/zinc/47/82/54/556478254.db2.gz OIPDSGFJLZIKSF-UHFFFAOYSA-N 1 2 432.484 2.452 50 0 IEAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccccn1)CC2 ZINC000015004198 556481212 /nfs/dbraw/zinc/48/12/12/556481212.db2.gz CEQKGFFKLZCJLW-UHFFFAOYSA-N 1 2 448.523 2.249 50 0 IEAALO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+](Cc1ccccn1)CC2 ZINC000015004198 556481214 /nfs/dbraw/zinc/48/12/14/556481214.db2.gz CEQKGFFKLZCJLW-UHFFFAOYSA-N 1 2 448.523 2.249 50 0 IEAALO O=C(C[NH+]1CCN(Cc2nc3ccccc3c(-c3ccccc3)n2)CC1)N1CCOCC1 ZINC000029976630 556487954 /nfs/dbraw/zinc/48/79/54/556487954.db2.gz SBSUJDWKYRGQLA-UHFFFAOYSA-N 1 2 431.540 2.273 50 0 IEAALO CC(=O)NCc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)s1 ZINC000030498696 556495434 /nfs/dbraw/zinc/49/54/34/556495434.db2.gz YSNHLDGODVHLFC-UHFFFAOYSA-N 1 2 437.591 2.117 50 0 IEAALO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000030516176 556496237 /nfs/dbraw/zinc/49/62/37/556496237.db2.gz QRJAFBBBJXUIEK-LJQANCHMSA-N 1 2 427.530 2.317 50 0 IEAALO O=C(C[C@@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1cccc(F)c1 ZINC000030937556 556515304 /nfs/dbraw/zinc/51/53/04/556515304.db2.gz UOVBYZJXVRZDSK-HXUWFJFHSA-N 1 2 437.475 2.424 50 0 IEAALO CS(=O)(=O)NC1CC[NH+](CC(=O)N(CCc2ccccc2)Cc2ccccc2)CC1 ZINC000015553918 556534675 /nfs/dbraw/zinc/53/46/75/556534675.db2.gz GJZQRDGJZWZUOU-UHFFFAOYSA-N 1 2 429.586 2.272 50 0 IEAALO COc1ccccc1[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1F)c1[nH+]ccn1C ZINC000032905106 556550247 /nfs/dbraw/zinc/55/02/47/556550247.db2.gz OIAAUAPRKXEXFU-IFXJQAMLSA-N 1 2 446.504 2.140 50 0 IEAALO COC(=O)[C@@H](c1ccccc1Cl)N1CC[NH+](CC(=O)NCCCOC(C)C)CC1 ZINC000032909347 556573033 /nfs/dbraw/zinc/57/30/33/556573033.db2.gz XWEZYCHGWNJAPU-HXUWFJFHSA-N 1 2 425.957 2.103 50 0 IEAALO CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)[nH+]cn3)CC2)cc1 ZINC000038530915 556613477 /nfs/dbraw/zinc/61/34/77/556613477.db2.gz PCKVUWHQYKLJHU-UHFFFAOYSA-N 1 2 431.562 2.377 50 0 IEAALO CCOc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)nc[nH+]3)CC2)cc1 ZINC000038530915 556613478 /nfs/dbraw/zinc/61/34/78/556613478.db2.gz PCKVUWHQYKLJHU-UHFFFAOYSA-N 1 2 431.562 2.377 50 0 IEAALO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@]21c2cc(Br)ccc2NC1=O ZINC000043730225 556664896 /nfs/dbraw/zinc/66/48/96/556664896.db2.gz KLXSEWYZOJWNMM-DFHCSUQFSA-N 1 2 432.318 2.474 50 0 IEAALO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@]21c2cc(Br)ccc2NC1=O ZINC000043730225 556664899 /nfs/dbraw/zinc/66/48/99/556664899.db2.gz KLXSEWYZOJWNMM-DFHCSUQFSA-N 1 2 432.318 2.474 50 0 IEAALO COc1cc2c(cc1OC)C[N@H+](Cc1c([O-])c(C[NH+]3CCSCC3)coc1=O)CC2 ZINC000100796224 556675120 /nfs/dbraw/zinc/67/51/20/556675120.db2.gz YJHHRDNIMJPOFO-UHFFFAOYSA-N 1 2 432.542 2.470 50 0 biogenic IEAALO COc1cc2c(cc1OC)C[N@@H+](Cc1c([O-])c(C[NH+]3CCSCC3)coc1=O)CC2 ZINC000100796224 556675122 /nfs/dbraw/zinc/67/51/22/556675122.db2.gz YJHHRDNIMJPOFO-UHFFFAOYSA-N 1 2 432.542 2.470 50 0 biogenic IEAALO COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCC[NH+]1CCOCC1 ZINC000046006655 556690630 /nfs/dbraw/zinc/69/06/30/556690630.db2.gz RUPSEINBHDCNHZ-UHFFFAOYSA-N 1 2 437.544 2.427 50 0 IEAALO c1nn(-c2ccccc2)c2nc(N3CCOCC3)nc(N3CCN(c4cccc[nH+]4)CC3)c12 ZINC000019144805 556706807 /nfs/dbraw/zinc/70/68/07/556706807.db2.gz ADVVDMPYHYRMJY-UHFFFAOYSA-N 1 2 442.527 2.374 50 0 IEAALO Cc1ccc(-n2nc(C(=O)N[C@H]3CS(=O)(=O)C[C@@H]3[NH+]3CCCCC3)c3c2CCC3)cc1 ZINC000060362650 556747569 /nfs/dbraw/zinc/74/75/69/556747569.db2.gz DKPYAJFGSATEMS-FPOVZHCZSA-N 1 2 442.585 2.051 50 0 IEAALO Cc1cc2[nH+]cn(C[C@H](O)CNC(=O)CN3C(=S)N=NC3c3cccs3)c2cc1C ZINC000058063334 556756256 /nfs/dbraw/zinc/75/62/56/556756256.db2.gz VEQLOIYHUVEICJ-CQSZACIVSA-N 1 2 442.570 2.439 50 0 IEAALO O=C(Nc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(c2ccc(-n3cc[nH+]c3)nn2)C1 ZINC000062022869 556766358 /nfs/dbraw/zinc/76/63/58/556766358.db2.gz VSUSRPSNJBVRNY-SFHVURJKSA-N 1 2 433.516 2.354 50 0 IEAALO CN(C)S(=O)(=O)c1ccc(NC(=O)Nc2cnn(Cc3cn4ccccc4[nH+]3)c2)cc1 ZINC000058177698 556769820 /nfs/dbraw/zinc/76/98/20/556769820.db2.gz HBXBXVPFXURQAN-UHFFFAOYSA-N 1 2 439.501 2.473 50 0 IEAALO C[C@@H](c1cccc(S(N)(=O)=O)c1)[N@H+](C)CC(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000058293386 556777982 /nfs/dbraw/zinc/77/79/82/556777982.db2.gz SWAKGAQEUCBPJY-HNNXBMFYSA-N 1 2 430.530 2.092 50 0 IEAALO C[C@@H](c1cccc(S(N)(=O)=O)c1)[N@@H+](C)CC(=O)Nc1cccc(N2CCCC2=O)c1 ZINC000058293386 556777985 /nfs/dbraw/zinc/77/79/85/556777985.db2.gz SWAKGAQEUCBPJY-HNNXBMFYSA-N 1 2 430.530 2.092 50 0 IEAALO Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)C(=O)N2CC[NH+](C)CC2)cc1 ZINC000022996641 556838890 /nfs/dbraw/zinc/83/88/90/556838890.db2.gz SQYKALDRHVOXIG-UHFFFAOYSA-N 1 2 444.557 2.300 50 0 IEAALO CCOC(=O)c1sc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc1C ZINC000019644810 556839453 /nfs/dbraw/zinc/83/94/53/556839453.db2.gz XCLQYUUGNFDDRI-UHFFFAOYSA-N 1 2 446.529 2.113 50 0 IEAALO Cc1cc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)ccc1N1CCCC1=O ZINC000067612886 556844467 /nfs/dbraw/zinc/84/44/67/556844467.db2.gz FLHFQCSGOYBXAV-UHFFFAOYSA-N 1 2 443.569 2.433 50 0 IEAALO Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)ncn2)c1C ZINC000072119270 556898479 /nfs/dbraw/zinc/89/84/79/556898479.db2.gz BXKDXIBEIRFJMZ-UHFFFAOYSA-N 1 2 434.472 2.068 50 0 IEAALO O=C(c1cc(N2C(=O)CCS2(=O)=O)ccc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019821116 556924176 /nfs/dbraw/zinc/92/41/76/556924176.db2.gz WVTZPESRXYGBBL-UHFFFAOYSA-N 1 2 447.944 2.365 50 0 IEAALO CN(CCc1ccccn1)C(=O)COc1ccc(-c2cnccn2)cc1C[NH+]1CCOCC1 ZINC000019836762 556928261 /nfs/dbraw/zinc/92/82/61/556928261.db2.gz XBZQHLHLAMGQCW-UHFFFAOYSA-N 1 2 447.539 2.451 50 0 IEAALO Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1NS(C)(=O)=O ZINC000019932508 556949337 /nfs/dbraw/zinc/94/93/37/556949337.db2.gz RTFUCWBPLHSIOL-UHFFFAOYSA-N 1 2 437.587 2.181 50 0 IEAALO Cc1[nH+]cn(-c2cc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)ncn2)c1C ZINC000072437215 556972555 /nfs/dbraw/zinc/97/25/55/556972555.db2.gz NAJKBPBVYANSQW-UHFFFAOYSA-N 1 2 430.468 2.348 50 0 IEAALO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC[NH+]3CCOCC3)c2)cc1F ZINC000023078892 556996143 /nfs/dbraw/zinc/99/61/43/556996143.db2.gz ABKLKQPQRKLZAE-UHFFFAOYSA-N 1 2 435.521 2.387 50 0 IEAALO COCCNC(=O)C[NH+]1CCN(Cn2nc(Nc3ccccc3C)sc2=S)CC1 ZINC000022924490 557048153 /nfs/dbraw/zinc/04/81/53/557048153.db2.gz PJDAHKTUHVCFTH-UHFFFAOYSA-N 1 2 436.607 2.064 50 0 IEAALO COc1ccc(C(NC(=O)C[N@@H+]2CCC[C@@H]2C(=O)N(C)C)c2ccc(OC)cc2)cc1 ZINC000048340321 557070489 /nfs/dbraw/zinc/07/04/89/557070489.db2.gz UREMQPRZRULTDS-OAQYLSRUSA-N 1 2 425.529 2.462 50 0 IEAALO COc1ccc(C(NC(=O)C[N@H+]2CCC[C@@H]2C(=O)N(C)C)c2ccc(OC)cc2)cc1 ZINC000048340321 557070493 /nfs/dbraw/zinc/07/04/93/557070493.db2.gz UREMQPRZRULTDS-OAQYLSRUSA-N 1 2 425.529 2.462 50 0 IEAALO O=C(COc1coc(C[NH+]2CCSCC2)cc1=O)NCCc1c[nH]c2ccccc12 ZINC000049546219 557111698 /nfs/dbraw/zinc/11/16/98/557111698.db2.gz OHPSSIFCYWYKFK-UHFFFAOYSA-N 1 2 427.526 2.408 50 0 IEAALO O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000023805191 557116716 /nfs/dbraw/zinc/11/67/16/557116716.db2.gz JVFKJKVKPXDARL-KRWDZBQOSA-N 1 2 425.460 2.252 50 0 IEAALO COc1ccc([C@@H](NC(=O)CNC(=O)NCc2ccc(F)cc2)c2[nH+]ccn2C)cc1 ZINC000024026290 557132291 /nfs/dbraw/zinc/13/22/91/557132291.db2.gz HQVPANLSCSVWRV-HXUWFJFHSA-N 1 2 425.464 2.273 50 0 IEAALO COc1ccc([C@@H](NC(=O)CCc2c(C)nc(SC)[nH]c2=O)c2[nH+]ccn2C)cc1 ZINC000024026246 557132334 /nfs/dbraw/zinc/13/23/34/557132334.db2.gz GNNAGDZMGGEILL-GOSISDBHSA-N 1 2 427.530 2.381 50 0 IEAALO COc1ccc([C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2)c2[nH+]ccn2C)cc1 ZINC000024773340 557166214 /nfs/dbraw/zinc/16/62/14/557166214.db2.gz HBFWQIIHKFZFFH-OPAMFIHVSA-N 1 2 448.479 2.416 50 0 IEAALO Cc1cc(NC(=O)[C@@H](C)SCC(=O)NCc2ccccc2C[NH+]2CCOCC2)no1 ZINC000024379553 557224073 /nfs/dbraw/zinc/22/40/73/557224073.db2.gz YOBNCXJTWVHJAP-MRXNPFEDSA-N 1 2 432.546 2.192 50 0 IEAALO COc1ccccc1N1CC[NH+](Cc2c([O-])c(C[NH+]3CCSCC3)coc2=O)CC1 ZINC000101373989 557281135 /nfs/dbraw/zinc/28/11/35/557281135.db2.gz WUELFHLOYQLTQT-UHFFFAOYSA-N 1 2 431.558 2.225 50 0 IEAALO O=C(CN1CC[NH+](CC(=O)N2CCCC2)CC1)N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000084487290 557305443 /nfs/dbraw/zinc/30/54/43/557305443.db2.gz MSMDXIPAEUNYCH-QHCPKHFHSA-N 1 2 444.576 2.333 50 0 IEAALO O=C(CSc1nnnn1-c1ccc(O)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000023873169 557377443 /nfs/dbraw/zinc/37/74/43/557377443.db2.gz GPDAJHOJUGSSDE-QPJJXVBHSA-N 1 2 436.541 2.318 50 0 IEAALO CC[C@H](CO)[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)N(C)c3ccccc3)cc2)CC1 ZINC000408521019 557413278 /nfs/dbraw/zinc/41/32/78/557413278.db2.gz FRWPONCHEHLSJE-LJQANCHMSA-N 1 2 431.558 2.040 50 0 IEAALO COc1ccc(NC(=O)NCCC(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000014301071 557434731 /nfs/dbraw/zinc/43/47/31/557434731.db2.gz IWZLLYCNSJZHGU-UHFFFAOYSA-N 1 2 440.500 2.280 50 0 IEAALO COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c[nH+]3)c3ccc(F)cc3)C2=O)cc1 ZINC000025183291 557529034 /nfs/dbraw/zinc/52/90/34/557529034.db2.gz VHFCVXAZBKQNQZ-FMQUCBEESA-N 1 2 449.442 2.384 50 0 IEAALO COC(=O)N1CCN(c2cc[nH+]cc2NS(=O)(=O)c2c(C)cc(C)cc2OC)CC1 ZINC000225391918 557717749 /nfs/dbraw/zinc/71/77/49/557717749.db2.gz HPFGWNOCHMEYNH-UHFFFAOYSA-N 1 2 434.518 2.396 50 0 IEAALO O=C(CCNS(=O)(=O)c1ccccc1F)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000012976427 562983780 /nfs/dbraw/zinc/98/37/80/562983780.db2.gz QFTURYBQLTVPKH-RMKNXTFCSA-N 1 2 431.533 2.352 50 0 IEAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NCc1ccccc1 ZINC000015936723 563018975 /nfs/dbraw/zinc/01/89/75/563018975.db2.gz JHJFVEWJJZAJJM-UHFFFAOYSA-N 1 2 446.642 2.463 50 0 IEAALO Cc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCC[NH+]1CCOCC1 ZINC000015944439 563020244 /nfs/dbraw/zinc/02/02/44/563020244.db2.gz ZQZSPFOYMNPTOP-GDLZYMKVSA-N 1 2 439.965 2.391 50 0 IEAALO O=C(NCC[NH+]1CCN(C(=O)NCCCc2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000044227228 568750223 /nfs/dbraw/zinc/75/02/23/568750223.db2.gz GDVZPQRRHCXHJL-UHFFFAOYSA-N 1 2 438.528 2.105 50 0 IEAALO COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CC[N@@H+](C/C=C/c1ccco1)CC2 ZINC000299778989 568756975 /nfs/dbraw/zinc/75/69/75/568756975.db2.gz QAFZUAJDJAKOBT-DUXPYHPUSA-N 1 2 440.525 2.408 50 0 IEAALO COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CC[N@H+](C/C=C/c1ccco1)CC2 ZINC000299778989 568756977 /nfs/dbraw/zinc/75/69/77/568756977.db2.gz QAFZUAJDJAKOBT-DUXPYHPUSA-N 1 2 440.525 2.408 50 0 IEAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccncc1 ZINC000263615993 568776288 /nfs/dbraw/zinc/77/62/88/568776288.db2.gz GJVWMTDYVPNNRK-JOCHJYFZSA-N 1 2 436.491 2.478 50 0 IEAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@@H](c2ccc(F)cc2)C3)CC1)c1ccccn1 ZINC000263617546 568777290 /nfs/dbraw/zinc/77/72/90/568777290.db2.gz OHLAJZNFZANSLH-JOCHJYFZSA-N 1 2 436.491 2.478 50 0 IEAALO CN1c2ccccc2N(C2CC[NH+](CC(=O)N3CCc4ccccc43)CC2)S1(=O)=O ZINC000575414216 568861146 /nfs/dbraw/zinc/86/11/46/568861146.db2.gz VPIYCSCZXIDLCU-UHFFFAOYSA-N 1 2 426.542 2.241 50 0 IEAALO COc1ccccc1CNC(=O)[C@@H](C)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012936634 568866010 /nfs/dbraw/zinc/86/60/10/568866010.db2.gz XDUITUIIZCMYJY-QGZVFWFLSA-N 1 2 449.548 2.236 50 0 IEAALO COc1ccccc1CNC(=O)[C@@H](C)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000012936634 568866012 /nfs/dbraw/zinc/86/60/12/568866012.db2.gz XDUITUIIZCMYJY-QGZVFWFLSA-N 1 2 449.548 2.236 50 0 IEAALO O=C(C1CN(c2cc(-n3cc[nH+]c3)ncn2)C1)N1CCN(c2ccc(F)c(Cl)c2)CC1 ZINC000575607092 568878251 /nfs/dbraw/zinc/87/82/51/568878251.db2.gz AHWZSORNYSECEF-UHFFFAOYSA-N 1 2 441.898 2.240 50 0 IEAALO COCC[N@@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COc1ccccc1 ZINC000036159544 568967262 /nfs/dbraw/zinc/96/72/62/568967262.db2.gz CGFJKFIZKFTGGC-OAHLLOKOSA-N 1 2 429.542 2.362 50 0 IEAALO COCC[N@H+](Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@@H](O)COc1ccccc1 ZINC000036159544 568967263 /nfs/dbraw/zinc/96/72/63/568967263.db2.gz CGFJKFIZKFTGGC-OAHLLOKOSA-N 1 2 429.542 2.362 50 0 IEAALO CCNc1cc(N2CCC(CCC(=O)N3CCCN(c4ncccn4)CC3)CC2)nc[nH+]1 ZINC000065274067 569128480 /nfs/dbraw/zinc/12/84/80/569128480.db2.gz XELYPDSSKSPWBQ-UHFFFAOYSA-N 1 2 438.580 2.434 50 0 IEAALO CCNc1cc(N2CCC(CCC(=O)N3CCCN(c4ncccn4)CC3)CC2)[nH+]cn1 ZINC000065274067 569128481 /nfs/dbraw/zinc/12/84/81/569128481.db2.gz XELYPDSSKSPWBQ-UHFFFAOYSA-N 1 2 438.580 2.434 50 0 IEAALO CC[C@]1([NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCN(C(=O)NC)C1 ZINC000065292087 569130315 /nfs/dbraw/zinc/13/03/15/569130315.db2.gz LQNKKNVTRSSFMC-SFHVURJKSA-N 1 2 448.511 2.206 50 0 IEAALO O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(c2cc(N3CCCC3)[nH+]cn2)CC1 ZINC000036708275 569135057 /nfs/dbraw/zinc/13/50/57/569135057.db2.gz WVVZDPXUTCQRLE-UHFFFAOYSA-N 1 2 427.574 2.467 50 0 IEAALO O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(c2cc(N3CCCC3)nc[nH+]2)CC1 ZINC000036708275 569135058 /nfs/dbraw/zinc/13/50/58/569135058.db2.gz WVVZDPXUTCQRLE-UHFFFAOYSA-N 1 2 427.574 2.467 50 0 IEAALO O=S(=O)(c1ccccc1)N1CCc2[nH+]c(N3CCCCC3)nc(N3CCOCC3)c2C1 ZINC000037280232 569145734 /nfs/dbraw/zinc/14/57/34/569145734.db2.gz IVHSUUOCUWIVBH-UHFFFAOYSA-N 1 2 443.573 2.051 50 0 IEAALO Cc1nn(-c2nc(C)cc(=O)[nH]2)c(C)c1CCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000016849558 569164481 /nfs/dbraw/zinc/16/44/81/569164481.db2.gz QNKYWNKAHRGDRP-UHFFFAOYSA-N 1 2 434.544 2.158 50 0 IEAALO O=C1N[C@@H](CCc2ccccc2)C(=O)N1CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000089830665 569165631 /nfs/dbraw/zinc/16/56/31/569165631.db2.gz VFJLWFUTAUULRR-FQEVSTJZSA-N 1 2 436.512 2.044 50 0 IEAALO COC(=O)c1cn(-c2ccc3c(c2)[nH+]c(Cc2ccccc2)n3CCO)cc2c(=O)[nH]nc1-2 ZINC000253407245 569288985 /nfs/dbraw/zinc/28/89/85/569288985.db2.gz JRBMISGUEKSEQM-UHFFFAOYSA-N 1 2 443.463 2.385 50 0 IEAALO O=C(Nc1ccc2nc(CC[NH+]3CCOCC3)[nH]c2c1)c1cn(-c2ccc(F)cc2)nn1 ZINC000078732776 569318725 /nfs/dbraw/zinc/31/87/25/569318725.db2.gz MPZOJNLGVFHVEV-UHFFFAOYSA-N 1 2 435.463 2.410 50 0 IEAALO CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCc1[nH+]ccn1CC(C)C ZINC000078875103 569319786 /nfs/dbraw/zinc/31/97/86/569319786.db2.gz UWNZXSIVNPAPRM-INIZCTEOSA-N 1 2 442.582 2.395 50 0 IEAALO Cc1csc2nc(C)c(S(=O)(=O)Nc3ccc(C[NH+]4CCOCC4)cc3)c(=O)n12 ZINC000020178117 569354631 /nfs/dbraw/zinc/35/46/31/569354631.db2.gz QZYMQKNOYXANNK-UHFFFAOYSA-N 1 2 434.543 2.006 50 0 IEAALO Cc1[nH+]c2cc(C)ccn2c1CN1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000095352934 569362150 /nfs/dbraw/zinc/36/21/50/569362150.db2.gz QMUGUDBYWDSYQH-UHFFFAOYSA-N 1 2 426.542 2.313 50 0 IEAALO COc1ccc(-n2cc(C(=O)NCC[NH+]3CCOCC3)c3ccccc3c2=O)c(OC)c1 ZINC000095477375 569373142 /nfs/dbraw/zinc/37/31/42/569373142.db2.gz GBVMPNURZALNNU-UHFFFAOYSA-N 1 2 437.496 2.070 50 0 IEAALO C[C@H](C(=O)Nc1cccc(Br)c1)N1CC[NH+](CC(=O)N2CCCCC2)CC1 ZINC000095946692 569376320 /nfs/dbraw/zinc/37/63/20/569376320.db2.gz NGWNMMCMNTVQCL-MRXNPFEDSA-N 1 2 437.382 2.406 50 0 IEAALO COc1cc2nc(C)n(CC(=O)NCCn3c(C)[nH+]c4ccccc43)c(=O)c2cc1OC ZINC000096118655 569384536 /nfs/dbraw/zinc/38/45/36/569384536.db2.gz XLBOKCZDVZOXES-UHFFFAOYSA-N 1 2 435.484 2.197 50 0 IEAALO COCCNC(=O)c1cccc(CSc2nc(N3CCN(C(C)=O)CC3)cc(C)[nH+]2)c1 ZINC000096279953 569389569 /nfs/dbraw/zinc/38/95/69/569389569.db2.gz WZWRIEVWRLALNB-UHFFFAOYSA-N 1 2 443.573 2.122 50 0 IEAALO O=C(C[NH+]1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC[C@@H]1COc2ccccc2O1 ZINC000096905387 569402473 /nfs/dbraw/zinc/40/24/73/569402473.db2.gz ZSVNVDFUJFJOGM-MRXNPFEDSA-N 1 2 436.434 2.179 50 0 IEAALO Cc1ccc(-c2noc(CN3CC[NH+](CCN4C(=O)c5ccccc5C4=O)CC3)n2)cc1 ZINC000096941308 569402650 /nfs/dbraw/zinc/40/26/50/569402650.db2.gz YJGBGMQTOJHPDW-UHFFFAOYSA-N 1 2 431.496 2.459 50 0 IEAALO O=C(NCc1ccco1)C(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000056945585 569428051 /nfs/dbraw/zinc/42/80/51/569428051.db2.gz XTSNWITUJLDJRU-HXUWFJFHSA-N 1 2 440.475 2.308 50 0 IEAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCCCOC)cn3C2CC2)CC1 ZINC000057476748 569435828 /nfs/dbraw/zinc/43/58/28/569435828.db2.gz LJUMDGWZFJQDEZ-UHFFFAOYSA-N 1 2 430.524 2.384 50 0 IEAALO C[N@@H+]1CCc2c3c(N)c(C(=O)NCc4ccco4)sc3nc(N3CCOCC3)c2C1 ZINC000031808815 569457600 /nfs/dbraw/zinc/45/76/00/569457600.db2.gz YZRQLKPBHDVBHU-UHFFFAOYSA-N 1 2 427.530 2.226 50 0 IEAALO C[N@H+]1CCc2c3c(N)c(C(=O)NCc4ccco4)sc3nc(N3CCOCC3)c2C1 ZINC000031808815 569457601 /nfs/dbraw/zinc/45/76/01/569457601.db2.gz YZRQLKPBHDVBHU-UHFFFAOYSA-N 1 2 427.530 2.226 50 0 IEAALO COc1ccc(C[NH+]2CCN(C(=O)Cn3nc(-c4cccs4)oc3=O)CC2)cc1F ZINC000032233730 569460949 /nfs/dbraw/zinc/46/09/49/569460949.db2.gz JNIBLDFAHMWCSG-UHFFFAOYSA-N 1 2 432.477 2.057 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287240 569467061 /nfs/dbraw/zinc/46/70/61/569467061.db2.gz NCLOXHOSPVNJIO-KXBFYZLASA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287240 569467062 /nfs/dbraw/zinc/46/70/62/569467062.db2.gz NCLOXHOSPVNJIO-KXBFYZLASA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287240 569467063 /nfs/dbraw/zinc/46/70/63/569467063.db2.gz NCLOXHOSPVNJIO-KXBFYZLASA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287240 569467064 /nfs/dbraw/zinc/46/70/64/569467064.db2.gz NCLOXHOSPVNJIO-KXBFYZLASA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)C1 ZINC000067287165 569467182 /nfs/dbraw/zinc/46/71/82/569467182.db2.gz UTOKUDLUBBLBBZ-JXFKEZNVSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)[C@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)C1 ZINC000067287165 569467183 /nfs/dbraw/zinc/46/71/83/569467183.db2.gz UTOKUDLUBBLBBZ-JXFKEZNVSA-N 1 2 445.516 2.141 50 0 IEAALO CCOC(=O)C1=C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287237 569467186 /nfs/dbraw/zinc/46/71/86/569467186.db2.gz NCLOXHOSPVNJIO-BEFAXECRSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1=C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287237 569467187 /nfs/dbraw/zinc/46/71/87/569467187.db2.gz NCLOXHOSPVNJIO-BEFAXECRSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1C(C[N@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287237 569467188 /nfs/dbraw/zinc/46/71/88/569467188.db2.gz NCLOXHOSPVNJIO-BEFAXECRSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1C(C[N@@H+]2CCC[C@@H](C(=O)OCC)C2)=NC(=O)N[C@H]1c1cccc(F)c1 ZINC000067287237 569467189 /nfs/dbraw/zinc/46/71/89/569467189.db2.gz NCLOXHOSPVNJIO-BEFAXECRSA-N 1 2 433.480 2.272 50 0 IEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067287657 569467197 /nfs/dbraw/zinc/46/71/97/569467197.db2.gz JPKXVOGLBISDTP-FQEVSTJZSA-N 1 2 445.516 2.095 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(OCC)cc1 ZINC000067287657 569467198 /nfs/dbraw/zinc/46/71/98/569467198.db2.gz JPKXVOGLBISDTP-FQEVSTJZSA-N 1 2 445.516 2.095 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC(C(=O)OCC)CC2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287465 569467211 /nfs/dbraw/zinc/46/72/11/569467211.db2.gz AKDRMDAMULOTAC-HXUWFJFHSA-N 1 2 445.516 2.141 50 0 IEAALO COCCN1[NH+]=C(C)[C@H](C)n2c1nc1c2c(=O)n(Cc2c(F)cccc2Cl)c(=O)n1C ZINC000008704251 569470297 /nfs/dbraw/zinc/47/02/97/569470297.db2.gz UCQWSCCITLLPRP-LBPRGKRZSA-N 1 2 448.886 2.141 50 0 IEAALO O=C(C[NH+]1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)Nc1cccc(F)c1 ZINC000008769297 569475081 /nfs/dbraw/zinc/47/50/81/569475081.db2.gz JULYZKYHMWXHQP-UHFFFAOYSA-N 1 2 428.439 2.490 50 0 IEAALO CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCc4ccccc4C3)[nH+]c2)o1 ZINC000040145607 569492148 /nfs/dbraw/zinc/49/21/48/569492148.db2.gz WBZFUUOSPLJEDZ-UHFFFAOYSA-N 1 2 440.525 2.418 50 0 IEAALO O=C(c1ccc(OC[C@@H]2CCCO2)nc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000244983894 569496745 /nfs/dbraw/zinc/49/67/45/569496745.db2.gz IWDSXTMTJHOHIG-IBGZPJMESA-N 1 2 425.485 2.326 50 0 IEAALO CCc1[nH+]c2ccccc2n1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000009129958 569505914 /nfs/dbraw/zinc/50/59/14/569505914.db2.gz OIPPZIXUEUHPHN-UHFFFAOYSA-N 1 2 426.542 2.440 50 0 IEAALO Cc1nc(COc2cccc(C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3[NH+]3CCCCC3)c2)cs1 ZINC000069978796 569526681 /nfs/dbraw/zinc/52/66/81/569526681.db2.gz LXBAHHVOOWUSMN-UXHICEINSA-N 1 2 449.598 2.412 50 0 IEAALO C[C@H](NC(=O)Cn1c(=O)ccn(Cc2ccccc2)c1=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009378133 569527556 /nfs/dbraw/zinc/52/75/56/569527556.db2.gz GLFGCYACNIWWKU-SFHVURJKSA-N 1 2 429.480 2.121 50 0 IEAALO CCOc1ccccc1NC(=O)C[NH+]1CCC2(CC1)N=C(c1ccc(OC)cc1)C(=O)N2 ZINC000009526791 569544492 /nfs/dbraw/zinc/54/44/92/569544492.db2.gz SSYVQJOLBUKTKW-UHFFFAOYSA-N 1 2 436.512 2.444 50 0 biogenic IEAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2cccc(C)c2)C(=O)N3)c(OC)c1 ZINC000009526930 569544594 /nfs/dbraw/zinc/54/45/94/569544594.db2.gz FNUVQYBCVIVNPR-UHFFFAOYSA-N 1 2 436.512 2.362 50 0 biogenic IEAALO C[C@@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000009913905 569573327 /nfs/dbraw/zinc/57/33/27/569573327.db2.gz FVNRXMVEVUZIEI-LBPRGKRZSA-N 1 2 444.513 2.253 50 0 IEAALO CC(C)CCN(Cc1nc2sc3c(c2c(=O)[nH]1)CCC3)C[C@H](O)C[NH+]1CCOCC1 ZINC000036160021 569587932 /nfs/dbraw/zinc/58/79/32/569587932.db2.gz LUHTVHYOOHOLAS-MRXNPFEDSA-N 1 2 434.606 2.015 50 0 IEAALO O=C(c1ccc2c(c1)[nH]c(=O)n(-c1ccccc1)c2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000004792943 132274437 /nfs/dbraw/zinc/27/44/37/132274437.db2.gz LENHSULMRZTTGF-UHFFFAOYSA-N 1 2 427.464 2.036 50 0 IEAALO COc1ccccc1N1CC[NH+](CC(=O)N2CCN(Cc3ccccc3F)CC2)CC1 ZINC000007114695 132280258 /nfs/dbraw/zinc/28/02/58/132280258.db2.gz UOMWAMVUUBPXMO-UHFFFAOYSA-N 1 2 426.536 2.301 50 0 IEAALO Cc1cc(N2CCN(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000008777455 132294260 /nfs/dbraw/zinc/29/42/60/132294260.db2.gz MNTJEZCSIXISLB-UHFFFAOYSA-N 1 2 442.564 2.202 50 0 IEAALO O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009050131 132301060 /nfs/dbraw/zinc/30/10/60/132301060.db2.gz DGEAPMPKFICPFM-KRWDZBQOSA-N 1 2 448.976 2.485 50 0 IEAALO O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCN(c2cccc[nH+]2)CC1 ZINC000009050124 132301193 /nfs/dbraw/zinc/30/11/93/132301193.db2.gz DGEAPMPKFICPFM-QGZVFWFLSA-N 1 2 448.976 2.485 50 0 IEAALO Cn1ncc2c1ncnc2N1CC[NH+](CC(=O)Nc2ccc(SC(F)F)cc2)CC1 ZINC000012983176 132341248 /nfs/dbraw/zinc/34/12/48/132341248.db2.gz SQOCQARTQCVQCB-UHFFFAOYSA-N 1 2 433.488 2.439 50 0 IEAALO CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000020997002 519819800 /nfs/dbraw/zinc/81/98/00/519819800.db2.gz RNGAFKPOADIADA-JXFKEZNVSA-N 1 2 433.503 2.464 50 0 IEAALO CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000020997002 519819801 /nfs/dbraw/zinc/81/98/01/519819801.db2.gz RNGAFKPOADIADA-JXFKEZNVSA-N 1 2 433.503 2.464 50 0 IEAALO CCOc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3[NH2+]CCc4c5cc(OC)ccc5[nH]c43)c2O)cc1 ZINC000020611465 520831120 /nfs/dbraw/zinc/83/11/20/520831120.db2.gz WXZITQLVZMISSE-OAQYLSRUSA-N 1 2 448.479 2.355 50 0 biogenic IEAALO CCOc1ccc(C[N@@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000012434990 520977099 /nfs/dbraw/zinc/97/70/99/520977099.db2.gz OVACXANXWOIEQP-QHCPKHFHSA-N 1 2 436.556 2.125 50 0 IEAALO CCOc1ccc(C[N@H+]2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000012434990 520977105 /nfs/dbraw/zinc/97/71/05/520977105.db2.gz OVACXANXWOIEQP-QHCPKHFHSA-N 1 2 436.556 2.125 50 0 IEAALO CC1CC[NH+](Cc2nnnn2CCCC(=O)N2CCC(OCc3ccccn3)CC2)CC1 ZINC000012305493 521027808 /nfs/dbraw/zinc/02/78/08/521027808.db2.gz OICRJOWABTUAOL-UHFFFAOYSA-N 1 2 441.580 2.288 50 0 IEAALO CC1CCN(Cc2nnnn2CCCC(=O)N[C@H](Cn2cc[nH+]c2)c2ccccc2)CC1 ZINC000012306665 521028235 /nfs/dbraw/zinc/02/82/35/521028235.db2.gz KKMKMUJYGZYRBW-OAQYLSRUSA-N 1 2 436.564 2.439 50 0 IEAALO CCOc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COc3ccc(C)cc3)CC2)cc1 ZINC000012847071 521196619 /nfs/dbraw/zinc/19/66/19/521196619.db2.gz CZBHEUGXTGSDLC-IBGZPJMESA-N 1 2 434.558 2.140 50 0 IEAALO CC[NH+]1CCN(C(=O)C[S@](=O)Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021109611 521664489 /nfs/dbraw/zinc/66/44/89/521664489.db2.gz CKABYXIPPKHGAP-PMERELPUSA-N 1 2 425.558 2.076 50 0 IEAALO CN(C)S(=O)(=O)c1ccccc1CNC(=O)N1CC[NH+](Cc2ccccc2F)CC1 ZINC000022434760 522000558 /nfs/dbraw/zinc/00/05/58/522000558.db2.gz WBPMSBCKSBUUHQ-UHFFFAOYSA-N 1 2 434.537 2.103 50 0 IEAALO COc1cc(C(=O)Nc2ccccc2C(=O)NCC[NH+]2CCOCC2)cc(OC)c1OC ZINC000020649100 522160627 /nfs/dbraw/zinc/16/06/27/522160627.db2.gz UXQOUKFZZCVMHH-UHFFFAOYSA-N 1 2 443.500 2.027 50 0 IEAALO CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(CCCOC)C1=O ZINC000036028146 522402910 /nfs/dbraw/zinc/40/29/10/522402910.db2.gz IKWIVQVPDMVCBR-VQIMIIECSA-N 1 2 441.569 2.190 50 0 IEAALO CCn1cc(/C=C(\NC(=O)c2ccco2)C(=O)NCC[NH+]2CCOCC2)c2ccccc21 ZINC000020519264 523301909 /nfs/dbraw/zinc/30/19/09/523301909.db2.gz JMHLXWXVUPDJIA-SILNSSARSA-N 1 2 436.512 2.474 50 0 IEAALO COc1ccc(-n2nc(C(=O)N3CC[NH+](C)CC3)nc2-c2ccc(OC)c(OC)c2)cc1 ZINC000012416747 523343769 /nfs/dbraw/zinc/34/37/69/523343769.db2.gz NOLLIUFDMHEZJE-UHFFFAOYSA-N 1 2 437.500 2.348 50 0 IEAALO COCCCn1c(C[N@H+](C)CCc2ccc(OC)c(OC)c2)cnc1S(C)(=O)=O ZINC000020778382 523499381 /nfs/dbraw/zinc/49/93/81/523499381.db2.gz TWRZIJDWYLTERC-UHFFFAOYSA-N 1 2 425.551 2.015 50 0 IEAALO COCCCn1c(C[N@@H+](C)CCc2ccc(OC)c(OC)c2)cnc1S(C)(=O)=O ZINC000020778382 523499384 /nfs/dbraw/zinc/49/93/84/523499384.db2.gz TWRZIJDWYLTERC-UHFFFAOYSA-N 1 2 425.551 2.015 50 0 IEAALO CN(Cc1[nH]cc[nH+]1)C(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(Cl)c1 ZINC000012446122 523581539 /nfs/dbraw/zinc/58/15/39/523581539.db2.gz UQQPCEWITNWBIE-UHFFFAOYSA-N 1 2 426.926 2.138 50 0 IEAALO COc1ccc(C(=O)N2CC[NH+](C[C@@H]3CN(C(=O)c4ccc(F)cc4)CCO3)CC2)cc1 ZINC000035864368 523647513 /nfs/dbraw/zinc/64/75/13/523647513.db2.gz IVOOIFWLEMJWIC-JOCHJYFZSA-N 1 2 441.503 2.133 50 0 IEAALO COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C1=O ZINC000020567650 523803367 /nfs/dbraw/zinc/80/33/67/523803367.db2.gz XNAGHJADFQNGEY-PXDATVDWSA-N 1 2 448.523 2.485 50 0 IEAALO COCCN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C1=O ZINC000020567650 523803379 /nfs/dbraw/zinc/80/33/79/523803379.db2.gz XNAGHJADFQNGEY-PXDATVDWSA-N 1 2 448.523 2.485 50 0 IEAALO COc1ccc(C)cc1NC(=O)CNC(=O)CN1CC[NH+](Cc2ccccc2F)CC1 ZINC000021472915 523824158 /nfs/dbraw/zinc/82/41/58/523824158.db2.gz KDVIKIIKZHRFCZ-UHFFFAOYSA-N 1 2 428.508 2.015 50 0 IEAALO C[NH+]1CCN(C(=O)c2coc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)CC1 ZINC000034684416 523885364 /nfs/dbraw/zinc/88/53/64/523885364.db2.gz ULTDVFPJNXRHCI-UHFFFAOYSA-N 1 2 437.466 2.403 50 0 IEAALO COc1ccc(C[NH+]2CCN(CC(=O)Nc3ccccc3C(=O)NC3CC3)CC2)cc1F ZINC000022798212 524032231 /nfs/dbraw/zinc/03/22/31/524032231.db2.gz MSEAXLMTSMRDRV-UHFFFAOYSA-N 1 2 440.519 2.483 50 0 IEAALO Cc1cccc(NC(=O)CSc2nc(=O)n(CC[NH+]3CCOCC3)c3c2CCCC3)c1 ZINC000022909134 524601052 /nfs/dbraw/zinc/60/10/52/524601052.db2.gz SABBBLMQICIYPQ-UHFFFAOYSA-N 1 2 442.585 2.494 50 0 IEAALO COc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2cccs2)c2[nH+]ccn2C)cc1 ZINC000012547544 525192022 /nfs/dbraw/zinc/19/20/22/525192022.db2.gz VOKWTJXDVDQKPJ-GOSISDBHSA-N 1 2 434.543 2.017 50 0 IEAALO Cc1cccn2cc(COc3ccccc3C(=O)N3CCN(CC(=O)NC4CC4)CC3)[nH+]c12 ZINC000022834891 525473060 /nfs/dbraw/zinc/47/30/60/525473060.db2.gz ZCUSXUHWJDPPJO-UHFFFAOYSA-N 1 2 447.539 2.258 50 0 IEAALO Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000020938463 525661030 /nfs/dbraw/zinc/66/10/30/525661030.db2.gz OWDKLQOAZVGBFD-UHFFFAOYSA-N 1 2 430.512 2.486 50 0 IEAALO COc1cccc(C[N@@H+]2CCNC(=O)[C@H]2CC(=O)NCc2cnn(-c3ccccc3C)c2)c1 ZINC000012297689 525949215 /nfs/dbraw/zinc/94/92/15/525949215.db2.gz CDOYXDPTUFSDBK-HSZRJFAPSA-N 1 2 447.539 2.196 50 0 IEAALO COc1cccc(C[N@H+]2CCNC(=O)[C@H]2CC(=O)NCc2cnn(-c3ccccc3C)c2)c1 ZINC000012297689 525949225 /nfs/dbraw/zinc/94/92/25/525949225.db2.gz CDOYXDPTUFSDBK-HSZRJFAPSA-N 1 2 447.539 2.196 50 0 IEAALO Cc1cc(=O)c(C(=O)NCc2ccccc2C[NH+]2CCOCC2)nn1-c1ccccc1F ZINC000022225983 526131217 /nfs/dbraw/zinc/13/12/17/526131217.db2.gz RMKWMSQAUOOBHZ-UHFFFAOYSA-N 1 2 436.487 2.442 50 0 IEAALO O=C(c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000035506833 526643657 /nfs/dbraw/zinc/64/36/57/526643657.db2.gz VGPQRVHKORZREO-UHFFFAOYSA-N 1 2 448.502 2.426 50 0 IEAALO O=C(CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000020574632 526684267 /nfs/dbraw/zinc/68/42/67/526684267.db2.gz HKWYMSMVTVSBJV-UHFFFAOYSA-N 1 2 448.458 2.325 50 0 IEAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1cnccn1 ZINC000012385417 527100775 /nfs/dbraw/zinc/10/07/75/527100775.db2.gz GBSACKZWMCSURF-HSZRJFAPSA-N 1 2 429.524 2.193 50 0 IEAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCc1cnccn1 ZINC000012385417 527100778 /nfs/dbraw/zinc/10/07/78/527100778.db2.gz GBSACKZWMCSURF-HSZRJFAPSA-N 1 2 429.524 2.193 50 0 IEAALO O=C(C[C@@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCCCn1cc[nH+]c1 ZINC000012233022 527135696 /nfs/dbraw/zinc/13/56/96/527135696.db2.gz ZAGQCUWEWOLPAQ-MRXNPFEDSA-N 1 2 435.513 2.022 50 0 IEAALO Cc1[nH+]c2ccccc2n1CCNC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O ZINC000012556816 527169495 /nfs/dbraw/zinc/16/94/95/527169495.db2.gz MQBITCONESIZIA-XMMPIXPASA-N 1 2 433.512 2.404 50 0 IEAALO O=S(=O)(NCCC[NH+]1CCOCC1)c1cc(Br)c(Br)s1 ZINC000020757692 527215869 /nfs/dbraw/zinc/21/58/69/527215869.db2.gz BKHDLWNWRUVYEQ-UHFFFAOYSA-N 1 2 448.202 2.274 50 0 IEAALO CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cc(C)[nH+]c(C(C)C)n3)CC2)cc1 ZINC000011077369 536314464 /nfs/dbraw/zinc/31/44/64/536314464.db2.gz OMQMGEFRGFBRBE-UHFFFAOYSA-N 1 2 445.589 2.098 50 0 IEAALO CC(C)[NH+]1CCN(C(=O)c2[nH]nc3c2CN(C(=O)Cc2ccccc2Cl)CC3)CC1 ZINC000034797370 555918688 /nfs/dbraw/zinc/91/86/88/555918688.db2.gz GAUDUOMXOHXPEZ-UHFFFAOYSA-N 1 2 429.952 2.357 50 0 IEAALO CC[C@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1cnc2ccccc2c1=O ZINC000013721240 556290243 /nfs/dbraw/zinc/29/02/43/556290243.db2.gz LUTVHAQFBTVVQY-HXUWFJFHSA-N 1 2 434.496 2.421 50 0 IEAALO O=C(C[C@@H]1C(=O)NCC[N@H+]1CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000011661539 556343160 /nfs/dbraw/zinc/34/31/60/556343160.db2.gz GRYITWFBBIITRR-VISBSAOHSA-N 1 2 446.595 2.277 50 0 IEAALO O=C(C[C@@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000011661539 556343164 /nfs/dbraw/zinc/34/31/64/556343164.db2.gz GRYITWFBBIITRR-VISBSAOHSA-N 1 2 446.595 2.277 50 0 IEAALO Cc1cc(=O)c(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)nn1-c1ccccc1F ZINC000032780886 556346349 /nfs/dbraw/zinc/34/63/49/556346349.db2.gz YNEBXNUQGFFETA-UHFFFAOYSA-N 1 2 428.508 2.445 50 0 IEAALO O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2cccs2)CC1 ZINC000014067758 556359715 /nfs/dbraw/zinc/35/97/15/556359715.db2.gz MFAGQLBVZVPFNA-LJQANCHMSA-N 1 2 437.562 2.385 50 0 IEAALO CN(Cc1cnn(C)c1)C(=O)C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000011838644 556363814 /nfs/dbraw/zinc/36/38/14/556363814.db2.gz CNKWDEIQZWCIIL-QHCPKHFHSA-N 1 2 431.540 2.436 50 0 IEAALO CN(Cc1cnn(C)c1)C(=O)C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1 ZINC000011838644 556363817 /nfs/dbraw/zinc/36/38/17/556363817.db2.gz CNKWDEIQZWCIIL-QHCPKHFHSA-N 1 2 431.540 2.436 50 0 IEAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3=O)c2)CC1 ZINC000014117218 556371228 /nfs/dbraw/zinc/37/12/28/556371228.db2.gz YPJKJVNDFYCNRG-UHFFFAOYSA-N 1 2 442.541 2.002 50 0 IEAALO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1nc(C)c[nH]1)CC2 ZINC000014531438 556420601 /nfs/dbraw/zinc/42/06/01/556420601.db2.gz KEKPLYZXZSNTFS-UHFFFAOYSA-N 1 2 441.532 2.172 50 0 IEAALO Cc1nc(CN2C[C@@H](OCc3ccncc3)C[N@@H+](Cc3cnn(C)c3C)CC2=O)cs1 ZINC000014542552 556426165 /nfs/dbraw/zinc/42/61/65/556426165.db2.gz ZWFCPNVNHXAYOT-NRFANRHFSA-N 1 2 440.573 2.318 50 0 IEAALO Cc1nc(CN2C[C@@H](OCc3ccncc3)C[N@H+](Cc3cnn(C)c3C)CC2=O)cs1 ZINC000014542552 556426167 /nfs/dbraw/zinc/42/61/67/556426167.db2.gz ZWFCPNVNHXAYOT-NRFANRHFSA-N 1 2 440.573 2.318 50 0 IEAALO CN1C(=O)[C@H]2C[N@@H+](Cc3cnn(-c4cccc(F)c4)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014742595 556439286 /nfs/dbraw/zinc/43/92/86/556439286.db2.gz RFPFNANEAOSIKD-XZOQPEGZSA-N 1 2 447.514 2.108 50 0 IEAALO CN1C(=O)[C@H]2C[N@H+](Cc3cnn(-c4cccc(F)c4)c3)CCN2C(=O)[C@@H]1Cc1ccccc1 ZINC000014742595 556439290 /nfs/dbraw/zinc/43/92/90/556439290.db2.gz RFPFNANEAOSIKD-XZOQPEGZSA-N 1 2 447.514 2.108 50 0 IEAALO CCOc1ccc(CN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cn2)cc1OC ZINC000013040338 556446180 /nfs/dbraw/zinc/44/61/80/556446180.db2.gz XNHDCZDFJLJBNR-UHFFFAOYSA-N 1 2 434.562 2.061 50 0 IEAALO COc1cccc([C@H](NC(=O)CNC(=O)c2ccc(Br)o2)c2[nH+]ccn2C)c1 ZINC000029094952 556467491 /nfs/dbraw/zinc/46/74/91/556467491.db2.gz CWOCWYLYRLTYBG-KRWDZBQOSA-N 1 2 447.289 2.420 50 0 IEAALO COc1cccc(CNC(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2ccc(OC)c(C)c2C)c1 ZINC000014976019 556468368 /nfs/dbraw/zinc/46/83/68/556468368.db2.gz MABLMIWXANUJCF-OAQYLSRUSA-N 1 2 425.529 2.328 50 0 IEAALO COc1cccc(CNC(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2ccc(OC)c(C)c2C)c1 ZINC000014976019 556468369 /nfs/dbraw/zinc/46/83/69/556468369.db2.gz MABLMIWXANUJCF-OAQYLSRUSA-N 1 2 425.529 2.328 50 0 IEAALO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4cccc(OC)c4)n3)c2C)CC1 ZINC000014998712 556478974 /nfs/dbraw/zinc/47/89/74/556478974.db2.gz DQVLVGKTMJDUJC-UHFFFAOYSA-N 1 2 436.516 2.051 50 0 IEAALO O=C(C[C@H]1C(=O)N(CC[NH+]2CCOCC2)c2nc3ccccc3n21)Nc1cccc(F)c1 ZINC000030937558 556515300 /nfs/dbraw/zinc/51/53/00/556515300.db2.gz UOVBYZJXVRZDSK-FQEVSTJZSA-N 1 2 437.475 2.424 50 0 IEAALO Cc1cc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)nc(C(C)C)[nH+]1 ZINC000015357416 556522864 /nfs/dbraw/zinc/52/28/64/556522864.db2.gz PWGOBLBDJIIDDO-UHFFFAOYSA-N 1 2 429.546 2.304 50 0 IEAALO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@@H+]1[C@@]21c2cc(Br)ccc2NC1=O ZINC000013573740 556524061 /nfs/dbraw/zinc/52/40/61/556524061.db2.gz KLXSEWYZOJWNMM-KXBZBNQCSA-N 1 2 432.318 2.474 50 0 IEAALO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCC[N@H+]1[C@@]21c2cc(Br)ccc2NC1=O ZINC000013573740 556524063 /nfs/dbraw/zinc/52/40/63/556524063.db2.gz KLXSEWYZOJWNMM-KXBZBNQCSA-N 1 2 432.318 2.474 50 0 IEAALO COc1ccccc1[C@H](NC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1F)c1[nH+]ccn1C ZINC000032905105 556550284 /nfs/dbraw/zinc/55/02/84/556550284.db2.gz OIAAUAPRKXEXFU-KUHUBIRLSA-N 1 2 446.504 2.140 50 0 IEAALO CC1CCC2(CC1)NC(=O)N(CC(=O)N1CC[NH+](Cc3ccc(Cl)cc3)CC1)C2=O ZINC000015814079 556553485 /nfs/dbraw/zinc/55/34/85/556553485.db2.gz BZWNNJMZHHDQBL-UHFFFAOYSA-N 1 2 432.952 2.485 50 0 IEAALO COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCn2c(C)[nH+]c3ccccc32)cc1 ZINC000016109811 556583323 /nfs/dbraw/zinc/58/33/23/556583323.db2.gz BQJXIGWLHXRGPW-NRFANRHFSA-N 1 2 442.541 2.323 50 0 IEAALO 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524481310 /nfs/dbraw/zinc/48/13/10/524481310.db2.gz JISINYSCDYJOOB-UHFFFAOYSA-N 1 2 437.496 2.447 50 0 IEAALO COc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)C2CCN(C(C)=O)CC2)cc1 ZINC000020730932 524664164 /nfs/dbraw/zinc/66/41/64/524664164.db2.gz NRQDXMKVEGKDHI-UHFFFAOYSA-N 1 2 434.606 2.427 50 0 IEAALO COc1cn(CC(=O)Nc2cc(C)on2)c(C[NH+]2CCN(c3ccccc3)CC2)cc1=O ZINC000022698683 524887579 /nfs/dbraw/zinc/88/75/79/524887579.db2.gz HGLTWNJVFRBWKO-UHFFFAOYSA-N 1 2 437.500 2.114 50 0 IEAALO C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(N2CCOCC2)[nH+]c1 ZINC000021521513 524901856 /nfs/dbraw/zinc/90/18/56/524901856.db2.gz GQJYIVQJGONASC-QNHAZURESA-N 1 2 426.561 2.256 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(CC(=O)N3C(C)(C)CC(=O)CC3(C)C)CC2)cc1 ZINC000022810722 524953353 /nfs/dbraw/zinc/95/33/53/524953353.db2.gz PBNUSQSYPJDKLN-UHFFFAOYSA-N 1 2 431.577 2.440 50 0 IEAALO COc1ccc(S(=O)(=O)NCCNc2cc(-n3nc(C)cc3C)nc[nH+]2)cc1Cl ZINC000035597321 525058109 /nfs/dbraw/zinc/05/81/09/525058109.db2.gz DSUOJCWMQCBVPF-UHFFFAOYSA-N 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Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000035718080 525861439 /nfs/dbraw/zinc/86/14/39/525861439.db2.gz MCJAVDUVUVYZEI-UHFFFAOYSA-N 1 2 436.541 2.497 50 0 IEAALO Cc1ccc(C(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)cc1NC(=O)c1ccco1 ZINC000014731203 526116836 /nfs/dbraw/zinc/11/68/36/526116836.db2.gz ZYNSXKTZYOCDBC-UHFFFAOYSA-N 1 2 445.483 2.479 50 0 IEAALO C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000021847765 526148630 /nfs/dbraw/zinc/14/86/30/526148630.db2.gz YEHZPPZGBFQESM-MRXNPFEDSA-N 1 2 425.485 2.331 50 0 IEAALO Cc1ccc2nc3c(cc(C(=O)NCC[NH+]4CCOCC4)n3Cc3ccccc3)c(=O)n2c1 ZINC000020547367 526255797 /nfs/dbraw/zinc/25/57/97/526255797.db2.gz AHKMCHNUJCMZCM-UHFFFAOYSA-N 1 2 445.523 2.068 50 0 IEAALO O=C(NCC[NH+]1CCOCC1)[C@@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ZINC000020775962 526319192 /nfs/dbraw/zinc/31/91/92/526319192.db2.gz LEBPHLSCKNCMEY-HXUWFJFHSA-N 1 2 435.572 2.297 50 0 IEAALO O=C(NCCn1ncc2c1nc[nH+]c2N1CCCCCC1)[C@H]1CC(=O)N(c2ccccc2)C1 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Cn1cnc2c1c1cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc1oc2=O ZINC000020560440 527495974 /nfs/dbraw/zinc/49/59/74/527495974.db2.gz RYRLQBHNVHRUOK-UHFFFAOYSA-N 1 2 438.509 2.186 50 0 IEAALO CCOc1ccccc1C(=O)NCC(=O)N1CCN(c2cc(C)[nH+]c(C(C)C)n2)CC1 ZINC000011077509 535490957 /nfs/dbraw/zinc/49/09/57/535490957.db2.gz BFFMDIMYAPTZCU-UHFFFAOYSA-N 1 2 425.533 2.386 50 0 IEAALO CCc1nn(CCCC(=O)N2CCN(c3cccc[nH+]3)CC2)c(=O)c2cc3occc3n21 ZINC000008965025 535837991 /nfs/dbraw/zinc/83/79/91/535837991.db2.gz OBLRFCKMRWALHF-UHFFFAOYSA-N 1 2 434.500 2.329 50 0 IEAALO C[C@H](Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1)C(=O)NCC1CCCCC1 ZINC000034892427 555927321 /nfs/dbraw/zinc/92/73/21/555927321.db2.gz BLFGSDSVCAUWLV-INIZCTEOSA-N 1 2 440.635 2.195 50 0 IEAALO O=C(C[C@H]1C(=O)NCC[N@H+]1CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000011661538 556343072 /nfs/dbraw/zinc/34/30/72/556343072.db2.gz GRYITWFBBIITRR-FRHHVXPKSA-N 1 2 446.595 2.277 50 0 IEAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 ZINC000011661538 556343076 /nfs/dbraw/zinc/34/30/76/556343076.db2.gz GRYITWFBBIITRR-FRHHVXPKSA-N 1 2 446.595 2.277 50 0 IEAALO CC[N@@H+](Cc1cc(=O)n2cc(C)ccc2n1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000014140664 556376573 /nfs/dbraw/zinc/37/65/73/556376573.db2.gz AVQNDPPYGIPBBU-UHFFFAOYSA-N 1 2 435.484 2.279 50 0 IEAALO CC[N@H+](Cc1cc(=O)n2cc(C)ccc2n1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 ZINC000014140664 556376578 /nfs/dbraw/zinc/37/65/78/556376578.db2.gz AVQNDPPYGIPBBU-UHFFFAOYSA-N 1 2 435.484 2.279 50 0 IEAALO O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000014141785 556376825 /nfs/dbraw/zinc/37/68/25/556376825.db2.gz KHEIZXCEZZGDFU-NRFANRHFSA-N 1 2 443.569 2.102 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@H+](Cc2nc3ccccc3c(N3CCCN(C(C)=O)CC3)n2)C1 ZINC000012079720 556398713 /nfs/dbraw/zinc/39/87/13/556398713.db2.gz NUUKULOCOWZWNW-LJQANCHMSA-N 1 2 439.560 2.464 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@@H+](Cc2nc3ccccc3c(N3CCCN(C(C)=O)CC3)n2)C1 ZINC000012079720 556398715 /nfs/dbraw/zinc/39/87/15/556398715.db2.gz NUUKULOCOWZWNW-LJQANCHMSA-N 1 2 439.560 2.464 50 0 IEAALO Cc1noc(C)c1S(=O)(=O)N1CC[NH+](C[C@H](O)CO[C@@H]2CCCc3ccccc32)CC1 ZINC000032814823 556400593 /nfs/dbraw/zinc/40/05/93/556400593.db2.gz NAZQBZALMHKPGN-PZJWPPBQSA-N 1 2 449.573 2.053 50 0 IEAALO CC(C)n1c(=O)[nH]c2cc(C(=O)NC[C@@H](c3ccccc3)[NH+]3CCOCC3)ccc2c1=O ZINC000032636747 556411685 /nfs/dbraw/zinc/41/16/85/556411685.db2.gz NSPKMROSAKGKPX-NRFANRHFSA-N 1 2 436.512 2.074 50 0 IEAALO O=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CC[N@@H+](Cc3cnn(-c4ccccc4)c3)C[C@H]12 ZINC000014537515 556423918 /nfs/dbraw/zinc/42/39/18/556423918.db2.gz QPHPAZZRVONTRH-FCHUYYIVSA-N 1 2 449.942 2.280 50 0 IEAALO O=C1N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CC[N@H+](Cc3cnn(-c4ccccc4)c3)C[C@H]12 ZINC000014537515 556423922 /nfs/dbraw/zinc/42/39/22/556423922.db2.gz QPHPAZZRVONTRH-FCHUYYIVSA-N 1 2 449.942 2.280 50 0 IEAALO COc1ccc(C[N@@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)cc1O ZINC000014539333 556424949 /nfs/dbraw/zinc/42/49/49/556424949.db2.gz IIWAWCJEBZHPDF-UHFFFAOYSA-N 1 2 436.512 2.078 50 0 IEAALO COc1ccc(C[N@H+]2CCc3c(c(C(=O)NCc4ccccc4)nn3CCO)C2)cc1O ZINC000014539333 556424950 /nfs/dbraw/zinc/42/49/50/556424950.db2.gz IIWAWCJEBZHPDF-UHFFFAOYSA-N 1 2 436.512 2.078 50 0 IEAALO COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3nccs3)CC2)C1=O ZINC000014540877 556425526 /nfs/dbraw/zinc/42/55/26/556425526.db2.gz FTHANWUDQTYGDT-UHFFFAOYSA-N 1 2 442.541 2.158 50 0 IEAALO COc1cccc([C@@H](NC(=O)CNC(=O)c2ccc(Br)o2)c2[nH+]ccn2C)c1 ZINC000029094947 556467512 /nfs/dbraw/zinc/46/75/12/556467512.db2.gz CWOCWYLYRLTYBG-QGZVFWFLSA-N 1 2 447.289 2.420 50 0 IEAALO COc1cccc(CNC(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2ccc(OC)c(C)c2C)c1 ZINC000014976016 556468452 /nfs/dbraw/zinc/46/84/52/556468452.db2.gz MABLMIWXANUJCF-NRFANRHFSA-N 1 2 425.529 2.328 50 0 IEAALO COc1cccc(CNC(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2ccc(OC)c(C)c2C)c1 ZINC000014976016 556468457 /nfs/dbraw/zinc/46/84/57/556468457.db2.gz MABLMIWXANUJCF-NRFANRHFSA-N 1 2 425.529 2.328 50 0 IEAALO CC[C@H](C)c1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)COC[C@@H]3CCCO3)CC2)cc1 ZINC000013118086 556471430 /nfs/dbraw/zinc/47/14/30/556471430.db2.gz MXXCXUVBINDWMZ-JBACZVJFSA-N 1 2 440.606 2.063 50 0 IEAALO Cc1ccc(N2C(=O)C[C@H]([NH+]3CCC(NS(=O)(=O)c4ccccc4)CC3)C2=O)cc1 ZINC000015022154 556488132 /nfs/dbraw/zinc/48/81/32/556488132.db2.gz GLNJFVKGPUDAKA-FQEVSTJZSA-N 1 2 427.526 2.070 50 0 IEAALO O=C(NCc1ccc(Cn2cc[nH+]c2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000030220032 556491731 /nfs/dbraw/zinc/49/17/31/556491731.db2.gz DXNUSCYIQROZGK-IBGZPJMESA-N 1 2 432.480 2.372 50 0 IEAALO Cn1c(CCNC(=O)c2cccc3ccccc32)nnc1SCC[NH+]1CCOCC1 ZINC000015067336 556493451 /nfs/dbraw/zinc/49/34/51/556493451.db2.gz JJQSKRATMITTLP-UHFFFAOYSA-N 1 2 425.558 2.365 50 0 IEAALO CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000030636590 556500776 /nfs/dbraw/zinc/50/07/76/556500776.db2.gz VZNCAGHCIQCFHS-QFIPXVFZSA-N 1 2 449.555 2.399 50 0 IEAALO Cc1cccc(N(Cc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)S(C)(=O)=O)c1 ZINC000013682749 556557716 /nfs/dbraw/zinc/55/77/16/556557716.db2.gz IXXYIJRNGFTNDN-UHFFFAOYSA-N 1 2 431.558 2.023 50 0 IEAALO CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCC[NH+](C)C)s1 ZINC000013497068 556614654 /nfs/dbraw/zinc/61/46/54/556614654.db2.gz RSMAXNWRENMLMN-UHFFFAOYSA-N 1 2 431.605 2.442 50 0 IEAALO CCOC(=O)[C@@H]1CCCC[N@@H+]1[C@@H]1CCC(=O)N(CCS(=O)(=O)c2ccccc2)CC1 ZINC000039541367 556629517 /nfs/dbraw/zinc/62/95/17/556629517.db2.gz NECPHETYOPGPKZ-QUCCMNQESA-N 1 2 436.574 2.259 50 0 IEAALO CCOC(=O)[C@@H]1CCCC[N@H+]1[C@@H]1CCC(=O)N(CCS(=O)(=O)c2ccccc2)CC1 ZINC000039541367 556629519 /nfs/dbraw/zinc/62/95/19/556629519.db2.gz NECPHETYOPGPKZ-QUCCMNQESA-N 1 2 436.574 2.259 50 0 IEAALO Cc1cc(N2CCN(C(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)CC2)nc(C(C)C)[nH+]1 ZINC000024219243 556694263 /nfs/dbraw/zinc/69/42/63/556694263.db2.gz HBGZTOPVCOPPDC-UHFFFAOYSA-N 1 2 442.564 2.154 50 0 IEAALO COCCn1c(C[NH+](Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000057378902 556747452 /nfs/dbraw/zinc/74/74/52/556747452.db2.gz GHYSLQZQBXIQIL-UHFFFAOYSA-N 1 2 447.539 2.283 50 0 IEAALO O=C(NCc1cccc(OCC[NH+]2CCOCC2)c1)c1nc(N2CCCC2)ncc1Cl ZINC000058004918 556752600 /nfs/dbraw/zinc/75/26/00/556752600.db2.gz ILTVJDQHLBHHMF-UHFFFAOYSA-N 1 2 445.951 2.371 50 0 IEAALO COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000061991186 556763521 /nfs/dbraw/zinc/76/35/21/556763521.db2.gz MHTNSZSQTDOLMT-GIJXAMHUSA-N 1 2 441.553 2.264 50 0 biogenic IEAALO COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000061991186 556763524 /nfs/dbraw/zinc/76/35/24/556763524.db2.gz MHTNSZSQTDOLMT-GIJXAMHUSA-N 1 2 441.553 2.264 50 0 biogenic IEAALO Cc1ccc(OCc2nc(CN3CC[NH+](CC(=O)N4CCOCC4)CC3)cs2)cc1 ZINC000058311494 556779742 /nfs/dbraw/zinc/77/97/42/556779742.db2.gz XUBMFXNFMKAZAT-UHFFFAOYSA-N 1 2 430.574 2.007 50 0 IEAALO COC(=O)Nc1cccc(NC(=O)NCCC(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000058413283 556786582 /nfs/dbraw/zinc/78/65/82/556786582.db2.gz RYRRPQKRXDZQSA-UHFFFAOYSA-N 1 2 426.477 2.120 50 0 IEAALO CS(=O)(=O)N1CCC(C(=O)N2CCC(Cn3cc[nH+]c3-c3ccccc3)CC2)CC1 ZINC000062130266 556791013 /nfs/dbraw/zinc/79/10/13/556791013.db2.gz GDVLQIVADJWXFN-UHFFFAOYSA-N 1 2 430.574 2.460 50 0 IEAALO CCCS(=O)(=O)NC1CC[NH+](CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)CC1 ZINC000059000935 556793976 /nfs/dbraw/zinc/79/39/76/556793976.db2.gz INRAKUZYRRSHNO-UHFFFAOYSA-N 1 2 442.626 2.265 50 0 IEAALO Cc1cc(C(=O)NCc2ccccc2C[NH+]2CCOCC2)ccc1N(C)S(C)(=O)=O ZINC000065365648 556836226 /nfs/dbraw/zinc/83/62/26/556836226.db2.gz BNIUQRVDLRTICJ-UHFFFAOYSA-N 1 2 431.558 2.153 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(CC(=O)N3CCN(c4ccccc4)CC3)CC2)cc1 ZINC000096845422 556847727 /nfs/dbraw/zinc/84/77/27/556847727.db2.gz XYNGQFTZCDRLHC-UHFFFAOYSA-N 1 2 438.572 2.040 50 0 IEAALO COc1cccc(Nc2nc(N)nc(CN3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)c1 ZINC000019899230 556941289 /nfs/dbraw/zinc/94/12/89/556941289.db2.gz PZWRBMPGXPUKEW-UHFFFAOYSA-N 1 2 449.515 2.253 50 0 IEAALO Cc1c(Br)c(C(F)(F)F)nn1CCC(=O)N[C@H](C)C[NH+]1CCOCC1 ZINC000020028554 556967580 /nfs/dbraw/zinc/96/75/80/556967580.db2.gz GKGXSGSJEPLFJW-SNVBAGLBSA-N 1 2 427.265 2.200 50 0 IEAALO Cc1[nH+]cn(-c2cc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)ncn2)c1C ZINC000072437241 556972626 /nfs/dbraw/zinc/97/26/26/556972626.db2.gz VRSZORZTDIGGFS-UHFFFAOYSA-N 1 2 432.937 2.443 50 0 IEAALO COc1ccc2c(c1)oc1c(c2=O)[C@@H](c2ccccn2)N(CCC[NH+]2CCOCC2)C1=O ZINC000020308301 557006610 /nfs/dbraw/zinc/00/66/10/557006610.db2.gz NRZAKYDEVQWCSQ-OAQYLSRUSA-N 1 2 435.480 2.464 50 0 IEAALO COc1cn(CC(=O)NC2CCCC2)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000046053277 557026253 /nfs/dbraw/zinc/02/62/53/557026253.db2.gz ADAPDGKRODIAAW-UHFFFAOYSA-N 1 2 442.535 2.377 50 0 IEAALO CC(=O)c1sc2nc(CN3CC[NH+](Cc4cn5ccccc5n4)CC3)[nH]c(=O)c2c1C ZINC000022926290 557048571 /nfs/dbraw/zinc/04/85/71/557048571.db2.gz SDQNMJIYGCRDEQ-UHFFFAOYSA-N 1 2 436.541 2.461 50 0 IEAALO Cc1ccc(NC(=O)CN2CC[NH+](CC(=O)N3CCCCC3)CC2)c(Br)c1 ZINC000022932557 557050926 /nfs/dbraw/zinc/05/09/26/557050926.db2.gz PXSHUBMBYSVHGJ-UHFFFAOYSA-N 1 2 437.382 2.326 50 0 IEAALO CC[NH+]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O[C@@H](C)C(=O)OC)cn3C2CC2)CC1 ZINC000051364273 557057937 /nfs/dbraw/zinc/05/79/37/557057937.db2.gz NDZNVAUXCKENML-AWEZNQCLSA-N 1 2 445.491 2.336 50 0 IEAALO CC(C)(C)NC(=O)C[N@@H+]1CCCN(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)CC1 ZINC000023174242 557070455 /nfs/dbraw/zinc/07/04/55/557070455.db2.gz QVLJTHZYDYRTEZ-UHFFFAOYSA-N 1 2 429.565 2.167 50 0 IEAALO CC(C)(C)NC(=O)C[N@H+]1CCCN(C(=O)NCc2ccc(NC(=O)C3CC3)cc2)CC1 ZINC000023174242 557070459 /nfs/dbraw/zinc/07/04/59/557070459.db2.gz QVLJTHZYDYRTEZ-UHFFFAOYSA-N 1 2 429.565 2.167 50 0 IEAALO O=C(CSc1nnc(CCc2[nH]c3ccccc3[nH+]2)o1)Nc1ccc(-n2cnnn2)cc1 ZINC000049028971 557088587 /nfs/dbraw/zinc/08/85/87/557088587.db2.gz SKJCUNRTHTVDSG-UHFFFAOYSA-N 1 2 447.484 2.438 50 0 IEAALO CC(=O)N1CCCc2cc(S(=O)(=O)NCC3([NH+]4CCOCC4)CCCCC3)ccc21 ZINC000023718369 557110241 /nfs/dbraw/zinc/11/02/41/557110241.db2.gz KJFOBMAVTLEMMV-UHFFFAOYSA-N 1 2 435.590 2.299 50 0 IEAALO COc1ccc(OCC[NH+]2CCN(C(=O)c3ccc(N4C(=O)CCC4=O)cc3)CC2)cc1 ZINC000023805074 557116793 /nfs/dbraw/zinc/11/67/93/557116793.db2.gz IUGLDPWSVBARDE-UHFFFAOYSA-N 1 2 437.496 2.185 50 0 IEAALO O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CC[NH+](Cc2ccncc2)CC1 ZINC000023883367 557123747 /nfs/dbraw/zinc/12/37/47/557123747.db2.gz MJGKHQWZSDNXNV-UHFFFAOYSA-N 1 2 440.525 2.111 50 0 IEAALO CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1 ZINC000023995975 557131283 /nfs/dbraw/zinc/13/12/83/557131283.db2.gz NHTUXFXSANGDEE-UHFFFAOYSA-N 1 2 431.558 2.352 50 0 IEAALO COc1ccc([C@H](NC(=O)CNC(=O)NCc2ccc(F)cc2)c2[nH+]ccn2C)cc1 ZINC000024026292 557132258 /nfs/dbraw/zinc/13/22/58/557132258.db2.gz HQVPANLSCSVWRV-FQEVSTJZSA-N 1 2 425.464 2.273 50 0 IEAALO CCn1c2ccccc2n(CC(=O)N[C@@H](c2[nH+]ccn2C)c2cc(OC)cc(OC)c2)c1=O ZINC000024024505 557132284 /nfs/dbraw/zinc/13/22/84/557132284.db2.gz PTZNPWBFUALIPX-JOCHJYFZSA-N 1 2 449.511 2.479 50 0 IEAALO O=C(CCNC(=O)c1ccc(Br)cc1)NCc1cc[nH+]c(N2CCOCC2)c1 ZINC000025289821 557202836 /nfs/dbraw/zinc/20/28/36/557202836.db2.gz USRLKXCRNZSPBW-UHFFFAOYSA-N 1 2 447.333 2.117 50 0 IEAALO CCOc1ccc(CN2CC[N@H+](Cc3cnc(N4CCOCC4)s3)C[C@@H]2CCO)cc1 ZINC000096806811 557205479 /nfs/dbraw/zinc/20/54/79/557205479.db2.gz ULMAELALBFXRRL-FQEVSTJZSA-N 1 2 446.617 2.447 50 0 IEAALO CCOc1ccc(CN2CC[N@@H+](Cc3cnc(N4CCOCC4)s3)C[C@@H]2CCO)cc1 ZINC000096806811 557205481 /nfs/dbraw/zinc/20/54/81/557205481.db2.gz ULMAELALBFXRRL-FQEVSTJZSA-N 1 2 446.617 2.447 50 0 IEAALO O=C(c1ccccc1)N1CSC[C@@H]1C(=O)N1CC[NH+](CCOc2ccccc2)CC1 ZINC000069947038 557220284 /nfs/dbraw/zinc/22/02/84/557220284.db2.gz GCUNGVYWEBQVBV-OAQYLSRUSA-N 1 2 425.554 2.425 50 0 IEAALO Cc1cccc(S(=O)(=O)NC2CC[NH+]([C@H]3CC(=O)N(Cc4ccccc4)C3=O)CC2)c1 ZINC000101068932 557223102 /nfs/dbraw/zinc/22/31/02/557223102.db2.gz WWMMFWGKCQIGHX-NRFANRHFSA-N 1 2 441.553 2.065 50 0 IEAALO O=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1c1ccc(N2CCOCC2)cc1 ZINC000101163431 557257816 /nfs/dbraw/zinc/25/78/16/557257816.db2.gz YZAJBQKGUZTHMP-QFIPXVFZSA-N 1 2 438.503 2.116 50 0 IEAALO C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000032731220 557314458 /nfs/dbraw/zinc/31/44/58/557314458.db2.gz OFCSHYBOLSXDHQ-QGZVFWFLSA-N 1 2 425.485 2.374 50 0 IEAALO COc1ccc([C@H]2CCC[N@@H+]2CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c(OC)c1 ZINC000014199713 557316970 /nfs/dbraw/zinc/31/69/70/557316970.db2.gz MRWWQBNIVRODLZ-HXUWFJFHSA-N 1 2 445.541 2.077 50 0 IEAALO COc1ccc([C@H]2CCC[N@H+]2CC(=O)N2CCc3cc(S(N)(=O)=O)ccc32)c(OC)c1 ZINC000014199713 557316973 /nfs/dbraw/zinc/31/69/73/557316973.db2.gz MRWWQBNIVRODLZ-HXUWFJFHSA-N 1 2 445.541 2.077 50 0 IEAALO CCC[NH+]1CCN(S(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)CC1 ZINC000102289134 557317711 /nfs/dbraw/zinc/31/77/11/557317711.db2.gz FMYNNBAYUWFHIQ-PMACEKPBSA-N 1 2 447.601 2.387 50 0 IEAALO Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCC[NH+]3CCOCC3)c2cc1C ZINC000032945065 557317756 /nfs/dbraw/zinc/31/77/56/557317756.db2.gz HLMRUOSHCPNJHC-AWEZNQCLSA-N 1 2 426.439 2.042 50 0 IEAALO COc1ccc([C@H](CNC(=O)c2ccnc(-n3cc[nH+]c3)c2)N2CCOCC2)cc1OC ZINC000040153060 557704571 /nfs/dbraw/zinc/70/45/71/557704571.db2.gz BJRGUKZXHWKWKG-IBGZPJMESA-N 1 2 437.500 2.088 50 0 IEAALO O=C(C[C@H]1C(=O)NCC[N@H+]1Cc1ccc(-c2ccccc2)cc1)NCCCn1cccn1 ZINC000011842399 562979506 /nfs/dbraw/zinc/97/95/06/562979506.db2.gz QKOOHIRIVXXFBL-QHCPKHFHSA-N 1 2 431.540 2.447 50 0 IEAALO O=C(C[C@H]1C(=O)NCC[N@@H+]1Cc1ccc(-c2ccccc2)cc1)NCCCn1cccn1 ZINC000011842399 562979508 /nfs/dbraw/zinc/97/95/08/562979508.db2.gz QKOOHIRIVXXFBL-QHCPKHFHSA-N 1 2 431.540 2.447 50 0 IEAALO O=C(NCc1ccccc1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000056896037 563142717 /nfs/dbraw/zinc/14/27/17/563142717.db2.gz AHYYQFBEONMHRN-XMMPIXPASA-N 1 2 443.551 2.378 50 0 IEAALO O=S(=O)(c1cccc2nsnc21)N1CC[NH+](Cc2ccc(-n3cccn3)cc2)CC1 ZINC000019078805 568638923 /nfs/dbraw/zinc/63/89/23/568638923.db2.gz FPJPFRLMTFYORQ-UHFFFAOYSA-N 1 2 440.554 2.384 50 0 IEAALO O=C(Nc1cccc(Cn2cc[nH+]c2)c1)c1sccc1S(=O)(=O)N1CCOCC1 ZINC000025175936 568646819 /nfs/dbraw/zinc/64/68/19/568646819.db2.gz QZBCAILYZMHCPP-UHFFFAOYSA-N 1 2 432.527 2.266 50 0 IEAALO O=C(Nc1nc2c(s1)C(=O)C[C@@H](C(=O)NCCC[NH+]1CCOCC1)C2)c1cccs1 ZINC000299758670 568755465 /nfs/dbraw/zinc/75/54/65/568755465.db2.gz KSOVLSLFSNVGLP-ZDUSSCGKSA-N 1 2 448.570 2.041 50 0 IEAALO Cc1cnc(-n2ncc(C(=O)N3CC[NH+](CCO)CC3)c2C2CC2)nc1-c1cccs1 ZINC000299774799 568756826 /nfs/dbraw/zinc/75/68/26/568756826.db2.gz JENVVEKKJAXWHH-UHFFFAOYSA-N 1 2 438.557 2.327 50 0 IEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)[N@H+](Cc3ccc(F)cc3)C2)nn1 ZINC000299794611 568757743 /nfs/dbraw/zinc/75/77/43/568757743.db2.gz LPRJDXHESVRVLE-APWZRJJASA-N 1 2 443.504 2.397 50 0 IEAALO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCc3cccs3)[N@@H+](Cc3ccc(F)cc3)C2)nn1 ZINC000299794611 568757744 /nfs/dbraw/zinc/75/77/44/568757744.db2.gz LPRJDXHESVRVLE-APWZRJJASA-N 1 2 443.504 2.397 50 0 IEAALO CC[NH+]1CCN(C(=O)[C@H]2Cc3nc(NC(=O)c4ccc(F)cc4)sc3C(=O)C2)CC1 ZINC000299795466 568757915 /nfs/dbraw/zinc/75/79/15/568757915.db2.gz LSKBVCSPJMSHDX-AWEZNQCLSA-N 1 2 430.505 2.444 50 0 IEAALO CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4cc(C)[nH+]c(C(C)C)n4)CC3)ccc21 ZINC000015357425 568759688 /nfs/dbraw/zinc/75/96/88/568759688.db2.gz XWYYENLNVQEVGR-UHFFFAOYSA-N 1 2 443.573 2.328 50 0 IEAALO O=C(NC1CC[NH+](Cc2nnn3c2CO[C@H](c2ccc(F)cc2)C3)CC1)c1ccncc1 ZINC000263615994 568776376 /nfs/dbraw/zinc/77/63/76/568776376.db2.gz GJVWMTDYVPNNRK-QFIPXVFZSA-N 1 2 436.491 2.478 50 0 IEAALO COc1ccc([C@@H]2Cn3nnc(C[NH+]4CCC(NC(=O)c5ccncc5)CC4)c3CO2)cc1 ZINC000263616938 568776952 /nfs/dbraw/zinc/77/69/52/568776952.db2.gz LGKKYBAZDIQNPM-QHCPKHFHSA-N 1 2 448.527 2.348 50 0 IEAALO Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cs2)no1 ZINC000016652562 568791463 /nfs/dbraw/zinc/79/14/63/568791463.db2.gz WACUGRZBGHVWPX-UHFFFAOYSA-N 1 2 433.515 2.203 50 0 IEAALO O=C(CCc1nnc2ccc(N3CCCC3)nn21)Nc1ccc(C[NH+]2CCOCC2)cc1 ZINC000015678735 568805335 /nfs/dbraw/zinc/80/53/35/568805335.db2.gz HUPBXKLWXOBHDI-UHFFFAOYSA-N 1 2 435.532 2.128 50 0 IEAALO CC[N@H+](CCCNC(=O)CN(C)c1nnc(N2CCCC2=O)s1)c1cccc(C)c1 ZINC000015777273 568823869 /nfs/dbraw/zinc/82/38/69/568823869.db2.gz CGTZHDRPXCMYOL-UHFFFAOYSA-N 1 2 430.578 2.442 50 0 IEAALO CC[N@@H+](CCCNC(=O)CN(C)c1nnc(N2CCCC2=O)s1)c1cccc(C)c1 ZINC000015777273 568823870 /nfs/dbraw/zinc/82/38/70/568823870.db2.gz CGTZHDRPXCMYOL-UHFFFAOYSA-N 1 2 430.578 2.442 50 0 IEAALO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCC[NH+]4CCOCC4)CC3)[nH]c2c1 ZINC000015868654 568852243 /nfs/dbraw/zinc/85/22/43/568852243.db2.gz APAYJRJQDYJZBW-QGZVFWFLSA-N 1 2 442.560 2.113 50 0 IEAALO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCC[NH+]4CCOCC4)CC3)[nH]c2c1 ZINC000015868655 568852262 /nfs/dbraw/zinc/85/22/62/568852262.db2.gz APAYJRJQDYJZBW-KRWDZBQOSA-N 1 2 442.560 2.113 50 0 IEAALO Cc1cc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)CC2)nc(C(C)C)[nH+]1 ZINC000016103630 568870680 /nfs/dbraw/zinc/87/06/80/568870680.db2.gz DEWFNALSTPLEOT-UHFFFAOYSA-N 1 2 449.552 2.017 50 0 IEAALO CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1[nH+]cc(C)c(OC)c1C)c(=O)n2C ZINC000064604691 568938945 /nfs/dbraw/zinc/93/89/45/568938945.db2.gz VPNGHQXTNPWFKY-UHFFFAOYSA-N 1 2 438.484 2.218 50 0 IEAALO COCCN(C[C@@H]1C[N@H+](C[C@@H](O)COc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678926 568990372 /nfs/dbraw/zinc/99/03/72/568990372.db2.gz YCMODWXWNMDIFS-GGAORHGYSA-N 1 2 446.519 2.055 50 0 IEAALO COCCN(C[C@@H]1C[N@@H+](C[C@@H](O)COc2ccccc2)CCO1)C(=O)c1ccc(F)cc1 ZINC000169678926 568990373 /nfs/dbraw/zinc/99/03/73/568990373.db2.gz YCMODWXWNMDIFS-GGAORHGYSA-N 1 2 446.519 2.055 50 0 IEAALO CC(C)COC[C@H](O)C[N@@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000169680455 568991754 /nfs/dbraw/zinc/99/17/54/568991754.db2.gz IJWSEAPWNMIKCH-NHCUHLMSSA-N 1 2 448.560 2.002 50 0 IEAALO CC(C)COC[C@H](O)C[N@H+]1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc3c(c2)OCO3)C1 ZINC000169680455 568991757 /nfs/dbraw/zinc/99/17/57/568991757.db2.gz IJWSEAPWNMIKCH-NHCUHLMSSA-N 1 2 448.560 2.002 50 0 IEAALO COc1ccc(CCN2C(=O)c3ccc(C(=O)NCCc4c[nH+]c[nH]4)cc3C2=O)cc1OC ZINC000036360861 569086640 /nfs/dbraw/zinc/08/66/40/569086640.db2.gz ROJXHEGEJNEUGN-UHFFFAOYSA-N 1 2 448.479 2.238 50 0 IEAALO COc1ccc(CCN2C(=O)c3ccc(C(=O)NCCc4c[nH]c[nH+]4)cc3C2=O)cc1OC ZINC000036360861 569086641 /nfs/dbraw/zinc/08/66/41/569086641.db2.gz ROJXHEGEJNEUGN-UHFFFAOYSA-N 1 2 448.479 2.238 50 0 IEAALO O=S(=O)(c1cccs1)N1CCC2(CC1)NCC[NH+]=C2NCc1cc(F)cc(F)c1 ZINC000065074763 569099095 /nfs/dbraw/zinc/09/90/95/569099095.db2.gz CBLJUINKOFAULW-UHFFFAOYSA-N 1 2 440.541 2.341 50 0 IEAALO O=C1[C@@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCN1CC1CC1 ZINC000169793315 569108069 /nfs/dbraw/zinc/10/80/69/569108069.db2.gz CHCXLMGLEBZREX-QFIPXVFZSA-N 1 2 431.602 2.273 50 0 IEAALO O=C1[C@@H]([N@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCN1CC1CC1 ZINC000169793315 569108071 /nfs/dbraw/zinc/10/80/71/569108071.db2.gz CHCXLMGLEBZREX-QFIPXVFZSA-N 1 2 431.602 2.273 50 0 IEAALO Cc1ccc(CNC(=O)c2nsc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2N)cc1 ZINC000065118354 569109037 /nfs/dbraw/zinc/10/90/37/569109037.db2.gz NWPLGOUPDKRXNO-UHFFFAOYSA-N 1 2 436.541 2.321 50 0 IEAALO Cc1noc(-c2ccc(-n3ncc(C(=O)N4CCN(c5cccc[nH+]5)CC4)c3C)nc2)n1 ZINC000065251424 569122048 /nfs/dbraw/zinc/12/20/48/569122048.db2.gz QYNVUQDCMWKWGA-UHFFFAOYSA-N 1 2 430.472 2.292 50 0 IEAALO COc1cc([C@H](CC(=O)NCCCn2cc[nH+]c2)c2oc(C)cc(=O)c2O)ccc1O ZINC000524732153 569126776 /nfs/dbraw/zinc/12/67/76/569126776.db2.gz ZOERPYATLYEMQV-INIZCTEOSA-N 1 2 427.457 2.293 50 0 biogenic IEAALO CC[C@@]1([NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292140 569130409 /nfs/dbraw/zinc/13/04/09/569130409.db2.gz FYDZQNJKAOFPOR-GOSISDBHSA-N 1 2 433.496 2.277 50 0 IEAALO CCOC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccccc2F)CC1 ZINC000036666248 569130586 /nfs/dbraw/zinc/13/05/86/569130586.db2.gz LULRKCSUIUIZHQ-IBGZPJMESA-N 1 2 443.475 2.097 50 0 IEAALO CC[C@@]1([NH+]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)CC2)CCN(C(=O)C(C)C)C1 ZINC000065292026 569130588 /nfs/dbraw/zinc/13/05/88/569130588.db2.gz HUVGSIBDDXSUND-OAQYLSRUSA-N 1 2 425.570 2.478 50 0 IEAALO CCOC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000036666245 569130628 /nfs/dbraw/zinc/13/06/28/569130628.db2.gz PUAJJEAZXYVAIP-LJQANCHMSA-N 1 2 443.475 2.097 50 0 IEAALO CC[C@]1([NH+]2CCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)CCN(S(C)(=O)=O)C1 ZINC000065292155 569132387 /nfs/dbraw/zinc/13/23/87/569132387.db2.gz RDMUXXTVCTXGRD-SFHVURJKSA-N 1 2 449.495 2.157 50 0 IEAALO CN1C(=O)c2cccc3c2c1ccc3S(=O)(=O)N1CCC([C@H](O)c2[nH]cc[nH+]2)CC1 ZINC000170619757 569147525 /nfs/dbraw/zinc/14/75/25/569147525.db2.gz HTUOLNMCKKPPLP-IBGZPJMESA-N 1 2 426.498 2.287 50 0 IEAALO COCCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1 ZINC000014406187 569159023 /nfs/dbraw/zinc/15/90/23/569159023.db2.gz BFYISXMJSXCEHY-LJQANCHMSA-N 1 2 446.504 2.003 50 0 IEAALO COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccccc3Cl)c1O)[NH2+]CC2 ZINC000002137153 569185334 /nfs/dbraw/zinc/18/53/34/569185334.db2.gz ZSWVUCXEKNTKLS-GOSISDBHSA-N 1 2 429.860 2.137 50 0 biogenic IEAALO COc1ccc(S(=O)(=O)N2CCC[N@@H+]([C@H]3CCN(CC4CC4)C3=O)CC2)cc1Cl ZINC000252585552 569191389 /nfs/dbraw/zinc/19/13/89/569191389.db2.gz JJKQWTSQQTVDRT-SFHVURJKSA-N 1 2 441.981 2.056 50 0 IEAALO COc1ccc(S(=O)(=O)N2CCC[N@H+]([C@H]3CCN(CC4CC4)C3=O)CC2)cc1Cl ZINC000252585552 569191391 /nfs/dbraw/zinc/19/13/91/569191391.db2.gz JJKQWTSQQTVDRT-SFHVURJKSA-N 1 2 441.981 2.056 50 0 IEAALO C[N@@H+]1CCN(C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000252671871 569210011 /nfs/dbraw/zinc/21/00/11/569210011.db2.gz OMMWXTGNNMPMSE-RTBURBONSA-N 1 2 446.548 2.085 50 0 IEAALO C[N@H+]1CCN(C(=O)c2cccc(NC(=O)[C@H]3CCCO3)c2)[C@H](CNC(=O)OC(C)(C)C)C1 ZINC000252671871 569210013 /nfs/dbraw/zinc/21/00/13/569210013.db2.gz OMMWXTGNNMPMSE-RTBURBONSA-N 1 2 446.548 2.085 50 0 IEAALO O=C(N[C@H]1CCCN(c2ccccc2)C1=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C1CCCCC1 ZINC000253404172 569265157 /nfs/dbraw/zinc/26/51/57/569265157.db2.gz GKEKUCXQXDUGBW-SFTDATJTSA-N 1 2 437.544 2.329 50 0 IEAALO O=C(N[C@H]1CCCN(c2ccccc2)C1=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C1CCCCC1 ZINC000253404172 569265159 /nfs/dbraw/zinc/26/51/59/569265159.db2.gz GKEKUCXQXDUGBW-SFTDATJTSA-N 1 2 437.544 2.329 50 0 IEAALO CC[NH+](CC)CCOC(=O)c1ccc(NS(=O)(=O)c2cnn(CC(F)F)c2)cc1 ZINC000253429929 569267539 /nfs/dbraw/zinc/26/75/39/569267539.db2.gz VUMPOTONXWOQGA-UHFFFAOYSA-N 1 2 430.477 2.448 50 0 IEAALO COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(Cl)cc2)cc1 ZINC000013371666 569315081 /nfs/dbraw/zinc/31/50/81/569315081.db2.gz IPMNUVZLTQYQHJ-ROUUACIJSA-N 1 2 429.947 2.078 50 0 IEAALO Cc1nccc(NC(=O)c2ccc(S(=O)(=O)N3CCC(c4[nH]cc[nH+]4)CC3)cc2)n1 ZINC000328597018 569317996 /nfs/dbraw/zinc/31/79/96/569317996.db2.gz CLWWXJMJLNMOAY-UHFFFAOYSA-N 1 2 426.502 2.329 50 0 IEAALO CO[C@@H](C)c1nc(C[NH+]2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cs1 ZINC000078990825 569321520 /nfs/dbraw/zinc/32/15/20/569321520.db2.gz FQHSCSOYQADUIP-ZDUSSCGKSA-N 1 2 438.575 2.349 50 0 IEAALO O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019797439 569329684 /nfs/dbraw/zinc/32/96/84/569329684.db2.gz DSNQMKNUCMISSE-UHFFFAOYSA-N 1 2 447.944 2.365 50 0 IEAALO COc1ccc(C[NH+]2CCN(Cn3nc4c(cc3=O)CCCCC4)CC2)c(OC)c1OC ZINC000079481261 569330891 /nfs/dbraw/zinc/33/08/91/569330891.db2.gz QSGDAUIEGVASNT-UHFFFAOYSA-N 1 2 442.560 2.313 50 0 IEAALO CCOC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)cc1 ZINC000020111409 569334677 /nfs/dbraw/zinc/33/46/77/569334677.db2.gz FUYJFLPFIHTCKS-GOSISDBHSA-N 1 2 437.456 2.154 50 0 biogenic IEAALO CCOC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)cc1 ZINC000020111409 569334678 /nfs/dbraw/zinc/33/46/78/569334678.db2.gz FUYJFLPFIHTCKS-GOSISDBHSA-N 1 2 437.456 2.154 50 0 biogenic IEAALO O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000020209228 569356014 /nfs/dbraw/zinc/35/60/14/569356014.db2.gz YDJUGWSKVAQCAE-UHFFFAOYSA-N 1 2 425.554 2.492 50 0 IEAALO CC[NH+]1CCN(C(=O)C[S@](=O)Cc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1 ZINC000020241685 569358046 /nfs/dbraw/zinc/35/80/46/569358046.db2.gz LRDGITCARAPCKL-PMERELPUSA-N 1 2 435.546 2.080 50 0 IEAALO Cc1cnc(N2CCN(C(=O)C(C)(C)[NH+]3CCN(C(=O)OC(C)(C)C)CC3)CC2)s1 ZINC000095405610 569364469 /nfs/dbraw/zinc/36/44/69/569364469.db2.gz GGOAHLZSTHOAEA-UHFFFAOYSA-N 1 2 437.610 2.431 50 0 IEAALO O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)NC1CC[NH+]([C@@H]2CCOC2=O)CC1 ZINC000095435106 569366414 /nfs/dbraw/zinc/36/64/14/569366414.db2.gz FSTKRXOZTNMXOP-FCHUYYIVSA-N 1 2 435.524 2.444 50 0 IEAALO Cc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000095482525 569374386 /nfs/dbraw/zinc/37/43/86/569374386.db2.gz PGQIKOSVEASJHH-UHFFFAOYSA-N 1 2 431.558 2.048 50 0 IEAALO O=C(CCn1c(=O)oc2ccccc21)N1CC[NH+]([C@@H]2CCCN(c3ccccc3)C2=O)CC1 ZINC000095998384 569379043 /nfs/dbraw/zinc/37/90/43/569379043.db2.gz DARFEBDLBFRDDU-OAQYLSRUSA-N 1 2 448.523 2.324 50 0 IEAALO Cn1c2ccccc2[nH+]c1N1CCN(C(=O)[C@H]2CC(=O)N(c3n[nH]c4ccccc43)C2)CC1 ZINC000096343936 569396883 /nfs/dbraw/zinc/39/68/83/569396883.db2.gz KWIFKVKLZSNRRT-INIZCTEOSA-N 1 2 443.511 2.151 50 0 IEAALO O=C1[C@H]([N@@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCN1CC1CC1 ZINC000097077759 569403004 /nfs/dbraw/zinc/40/30/04/569403004.db2.gz CHCXLMGLEBZREX-JOCHJYFZSA-N 1 2 431.602 2.273 50 0 IEAALO O=C1[C@H]([N@H+]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCN1CC1CC1 ZINC000097077759 569403005 /nfs/dbraw/zinc/40/30/05/569403005.db2.gz CHCXLMGLEBZREX-JOCHJYFZSA-N 1 2 431.602 2.273 50 0 IEAALO COC(=O)c1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1 ZINC000056997952 569428960 /nfs/dbraw/zinc/42/89/60/569428960.db2.gz GNCVZDFYJWFWEU-UHFFFAOYSA-N 1 2 444.919 2.004 50 0 IEAALO COc1ccc(NC(=O)C(=O)NCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)c(OC)c1 ZINC000056997930 569428996 /nfs/dbraw/zinc/42/89/96/569428996.db2.gz UMHGHYRHOKZDSH-UHFFFAOYSA-N 1 2 446.935 2.234 50 0 IEAALO COC(=O)C1C(C[NH+]2CCN(c3ccccc3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414599 569433962 /nfs/dbraw/zinc/43/39/62/569433962.db2.gz MTOLFLRLXJNOFD-QFIPXVFZSA-N 1 2 436.512 2.298 50 0 IEAALO CC[C@@H]1Oc2ccccc2N(CC(=O)NCC[NH+]2CCN(c3ccccc3F)CC2)C1=O ZINC000058094903 569447314 /nfs/dbraw/zinc/44/73/14/569447314.db2.gz GVATVQGIZIYASS-NRFANRHFSA-N 1 2 440.519 2.268 50 0 IEAALO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000032248675 569460923 /nfs/dbraw/zinc/46/09/23/569460923.db2.gz IIBCOFOPWZBGKS-XUZZJYLKSA-N 1 2 434.540 2.232 50 0 IEAALO CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000032248675 569460924 /nfs/dbraw/zinc/46/09/24/569460924.db2.gz IIBCOFOPWZBGKS-XUZZJYLKSA-N 1 2 434.540 2.232 50 0 IEAALO COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000059408729 569461181 /nfs/dbraw/zinc/46/11/81/569461181.db2.gz MHTNSZSQTDOLMT-JQVVKUFUSA-N 1 2 441.553 2.264 50 0 biogenic IEAALO COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000059408729 569461182 /nfs/dbraw/zinc/46/11/82/569461182.db2.gz MHTNSZSQTDOLMT-JQVVKUFUSA-N 1 2 441.553 2.264 50 0 biogenic IEAALO CCOC(=O)[C@@H]1CCC[N@H+](CC2=C(C(=O)OC)[C@H](c3ccccc3Cl)NC(=O)N2)C1 ZINC000067285799 569466877 /nfs/dbraw/zinc/46/68/77/569466877.db2.gz URSVRGCLIBNMAJ-ACJLOTCBSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)[C@@H]1CCC[N@@H+](CC2=C(C(=O)OC)[C@H](c3ccccc3Cl)NC(=O)N2)C1 ZINC000067285799 569466878 /nfs/dbraw/zinc/46/68/78/569466878.db2.gz URSVRGCLIBNMAJ-ACJLOTCBSA-N 1 2 435.908 2.396 50 0 IEAALO CCOC(=O)C1C(C[NH+]2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286912 569467133 /nfs/dbraw/zinc/46/71/33/569467133.db2.gz ZIXRQNXYQKIFKX-IBGZPJMESA-N 1 2 447.557 2.419 50 0 IEAALO CCOC(=O)C1=C(C[NH+]2CCC3(CC2)OCCO3)NC(=O)N[C@H]1c1ccc(SC)cc1 ZINC000067286912 569467134 /nfs/dbraw/zinc/46/71/34/569467134.db2.gz ZIXRQNXYQKIFKX-IBGZPJMESA-N 1 2 447.557 2.419 50 0 IEAALO CC(C)Cn1c(=O)[nH]c2c(nsc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1=O ZINC000067350218 569469062 /nfs/dbraw/zinc/46/90/62/569469062.db2.gz NMBXDSUFZRWYDO-UHFFFAOYSA-N 1 2 427.530 2.173 50 0 IEAALO Cc1noc([C@H]2CCC[N@@H+]([C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2)n1 ZINC000040156385 569494073 /nfs/dbraw/zinc/49/40/73/569494073.db2.gz DZTFHPZJAJKDOH-JQWIXIFHSA-N 1 2 425.411 2.118 50 0 IEAALO Cc1noc([C@H]2CCC[N@H+]([C@@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)C2)n1 ZINC000040156385 569494074 /nfs/dbraw/zinc/49/40/74/569494074.db2.gz DZTFHPZJAJKDOH-JQWIXIFHSA-N 1 2 425.411 2.118 50 0 IEAALO Cc1nc(COc2cccc(C(=O)N[C@H]3CS(=O)(=O)C[C@H]3[NH+]3CCCCC3)c2)cs1 ZINC000069978812 569526744 /nfs/dbraw/zinc/52/67/44/569526744.db2.gz LXBAHHVOOWUSMN-VQTJNVASSA-N 1 2 449.598 2.412 50 0 IEAALO Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1C[NH2+]CC(=O)Nc1ccc(F)c(F)c1 ZINC000009465394 569537910 /nfs/dbraw/zinc/53/79/10/569537910.db2.gz BOPQGLANPOPOQB-LBPRGKRZSA-N 1 2 432.880 2.211 50 0 IEAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(C)cc2)C(=O)N3)c(OC)c1 ZINC000009526753 569544519 /nfs/dbraw/zinc/54/45/19/569544519.db2.gz SMTOAIFLHPSIBA-UHFFFAOYSA-N 1 2 436.512 2.362 50 0 IEAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2cccc(F)c2)C(=O)N3)cc1OC ZINC000009526903 569544549 /nfs/dbraw/zinc/54/45/49/569544549.db2.gz XUAZCMCXRRSWAB-UHFFFAOYSA-N 1 2 440.475 2.193 50 0 biogenic IEAALO COc1ccc(NC(=O)C[NH+]2CCC3(CC2)N=C(c2ccc(F)cc2)C(=O)N3)cc1OC ZINC000009526821 569544555 /nfs/dbraw/zinc/54/45/55/569544555.db2.gz NLONIBLAEQABIZ-UHFFFAOYSA-N 1 2 440.475 2.193 50 0 biogenic IEAALO O=C(CSc1nnc(C[NH+]2CCCC2)o1)N([C@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000009963910 569575834 /nfs/dbraw/zinc/57/58/34/569575834.db2.gz APSZODLWUBAIJD-INIZCTEOSA-N 1 2 442.607 2.106 50 0 IEAALO COCCN1C(=O)C(c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)=C([n+]2cccc(C)c2)C1=O ZINC000016571039 569586844 /nfs/dbraw/zinc/58/68/44/569586844.db2.gz ZSDGHNKNMVCUMN-UHFFFAOYSA-O 1 2 437.451 2.005 50 0 IEAALO