smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(Oc2cccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000784776 553780712 /nfs/dbraw/zinc/78/07/12/553780712.db2.gz UMGBOSXCPOCUEN-UHFFFAOYSA-N 0 0 494.468 -0.161 50 0 JBAARN O=c1c2c(c(=O)n1CCO)c(Br)c1c(=O)n(CCO)c(=O)c1c2Br ZINC000000829495 553790085 /nfs/dbraw/zinc/79/00/85/553790085.db2.gz HKZPWSSIZFFYRV-UHFFFAOYSA-N 0 0 462.050 -0.578 50 0 JBAARN Cc1ccc(S(=O)(=O)NCCN2C(=O)CN(c3nc(N(C)C)nc(N(C)C)n3)C2=N)cc1 ZINC000000852962 553798799 /nfs/dbraw/zinc/79/87/99/553798799.db2.gz PDVBVADIUZXTDD-UHFFFAOYSA-N 0 0 461.552 -0.126 50 0 JBAARN Cn1c2ncn(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c(=O)n(C)c1=O ZINC000000917430 193967925 /nfs/dbraw/zinc/96/79/25/193967925.db2.gz OQQYLYCHQALEKA-UHFFFAOYSA-N 0 0 462.488 -0.907 50 0 biogenic JBAARN Cc1ccc(Cn2c(OCc3nc(N)nc(N4CCOCC4)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000001088003 194021572 /nfs/dbraw/zinc/02/15/72/194021572.db2.gz IFMCHYUDLRXNAO-UHFFFAOYSA-N 0 0 493.528 -0.027 50 0 biogenic,in-vitro JBAARN CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c2nc(N)[nH]c3=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000001723964 194132119 /nfs/dbraw/zinc/13/21/19/194132119.db2.gz JLZCAXCVNVVXJL-HJUHTLPRSA-N 0 0 488.251 -0.212 50 0 JBAARN CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000002108752 554048798 /nfs/dbraw/zinc/04/87/98/554048798.db2.gz QJKHZNZHQXABJA-PHEZNFQVSA-N 0 0 466.487 -0.053 50 0 JBAARN CCn1c(SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000002192326 523232618 /nfs/dbraw/zinc/23/26/18/523232618.db2.gz ALFMUIKESNWPIS-UHFFFAOYSA-N 0 0 483.514 -0.136 50 0 biogenic JBAARN Cn1c2nc(N3CCC(C(N)=O)CC3)n(CCSc3nnnn3-c3ccccc3)c2c(=O)[nH]c1=O ZINC000002202042 554091278 /nfs/dbraw/zinc/09/12/78/554091278.db2.gz PEKSUBRYHSZKQB-UHFFFAOYSA-N 0 0 496.557 -0.107 50 0 JBAARN CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@]12c1ccccc1N(CC(N)=O)C2=O ZINC000002212825 520529686 /nfs/dbraw/zinc/52/96/86/520529686.db2.gz FXNNOKZJDGDDJJ-JOCHJYFZSA-N 0 0 473.438 -0.490 50 0 JBAARN COC(=O)CC1=C(C(=O)OC)[C@]2(c3ccccc3N(CC(=O)OC)C2=O)C(C(=O)OC)=C(N)O1 ZINC000002377899 554174502 /nfs/dbraw/zinc/17/45/02/554174502.db2.gz NDJIOCIIEBAOGS-JOCHJYFZSA-N 0 0 474.422 -0.192 50 0 JBAARN Cn1c(N)c(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000002627373 194162692 /nfs/dbraw/zinc/16/26/92/194162692.db2.gz JUZHNOWADRIAHI-ZDUSSCGKSA-N 0 0 484.918 -0.101 50 0 JBAARN Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n(N)c1=O ZINC000002637837 554258378 /nfs/dbraw/zinc/25/83/78/554258378.db2.gz MPSXKTHNBAZTAI-UHFFFAOYSA-N 0 0 458.953 -0.061 50 0 JBAARN O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000002645301 554263043 /nfs/dbraw/zinc/26/30/43/554263043.db2.gz GNHWWGYYFPEXQS-UHFFFAOYSA-N 0 0 486.506 -0.006 50 0 JBAARN C[C@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000002647587 525880576 /nfs/dbraw/zinc/88/05/76/525880576.db2.gz BNLYZGUSHJVPGV-NSHDSACASA-N 0 0 484.556 -0.057 50 0 JBAARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000002647588 554264768 /nfs/dbraw/zinc/26/47/68/554264768.db2.gz BNLYZGUSHJVPGV-LLVKDONJSA-N 0 0 484.556 -0.057 50 0 JBAARN Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(=O)n(C)c1=O ZINC000002652376 554268254 /nfs/dbraw/zinc/26/82/54/554268254.db2.gz VENINXISSIIITE-UHFFFAOYSA-N 0 0 476.467 -0.223 50 0 JBAARN CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1F ZINC000002654748 554270418 /nfs/dbraw/zinc/27/04/18/554270418.db2.gz MSRQSNDTFPCPNV-UHFFFAOYSA-N 0 0 470.479 -0.125 50 0 JBAARN CC1(C)O[C@H]2O[C@H](C(=O)NCC(=O)NCC(=O)Nc3ccccc3O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000002665292 554278259 /nfs/dbraw/zinc/27/82/59/554278259.db2.gz ASIRXPOFJWOGGM-ZMIKWESLSA-N 0 0 479.486 -0.040 50 0 JBAARN CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)NCC(=O)Nc3ccccc3O)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000002665293 554278324 /nfs/dbraw/zinc/27/83/24/554278324.db2.gz ASIRXPOFJWOGGM-KWXDATOUSA-N 0 0 479.486 -0.040 50 0 JBAARN Cn1cc(CNC(=O)c2c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)cnn2C)cn1 ZINC000002806287 554356805 /nfs/dbraw/zinc/35/68/05/554356805.db2.gz PCOKPTDDLOTWLZ-HNNXBMFYSA-N 0 0 489.562 -0.144 50 0 JBAARN Cn1cc(CNC(=O)c2c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)cnn2C)cn1 ZINC000002806288 554356774 /nfs/dbraw/zinc/35/67/74/554356774.db2.gz PCOKPTDDLOTWLZ-OAHLLOKOSA-N 0 0 489.562 -0.144 50 0 JBAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000002867224 194166811 /nfs/dbraw/zinc/16/68/11/194166811.db2.gz ADPFLXJQLMNFIT-INIZCTEOSA-N 0 0 475.405 -0.269 50 0 JBAARN CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000002867225 194166882 /nfs/dbraw/zinc/16/68/82/194166882.db2.gz ADPFLXJQLMNFIT-MRXNPFEDSA-N 0 0 475.405 -0.269 50 0 JBAARN O=C(Nn1c(=O)c2cc3c(cc2c1=O)c(=O)n(NC(=O)c1ccncc1)c3=O)c1ccncc1 ZINC000003144065 194231685 /nfs/dbraw/zinc/23/16/85/194231685.db2.gz QZUMBKDJOCJUSF-UHFFFAOYSA-N 0 0 456.374 -0.530 50 0 JBAARN Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)n(C)c1=O ZINC000003237832 194247739 /nfs/dbraw/zinc/24/77/39/194247739.db2.gz OISIMJSSUVSXKB-UHFFFAOYSA-N 0 0 464.500 -0.120 50 0 JBAARN Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(=O)n(C)c1=O ZINC000003247295 194250631 /nfs/dbraw/zinc/25/06/31/194250631.db2.gz BJSPCWAUPDWSEF-UHFFFAOYSA-N 0 0 450.473 -0.510 50 0 JBAARN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003253676 194252687 /nfs/dbraw/zinc/25/26/87/194252687.db2.gz ZWGOAXWVFXICTN-UHFFFAOYSA-N 0 0 480.499 -0.965 50 0 JBAARN Cn1c(N)c(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(C)c1=O ZINC000003270625 194258130 /nfs/dbraw/zinc/25/81/30/194258130.db2.gz QKJNMACAZRMPED-UHFFFAOYSA-N 0 0 494.526 -0.954 50 0 JBAARN Cn1c(N)c(C(=O)COC(=O)C=Cc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(C)c1=O ZINC000003272601 194258978 /nfs/dbraw/zinc/25/89/78/194258978.db2.gz HNNPMTQLAWDTAY-VMPITWQZSA-N 0 0 492.510 -0.874 50 0 JBAARN Cc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCOCC1 ZINC000003303614 194273924 /nfs/dbraw/zinc/27/39/24/194273924.db2.gz BURINSZNSCAOBV-UHFFFAOYSA-N 0 0 480.499 -0.965 50 0 JBAARN CN(CC(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)S(=O)(=O)c1ccc(Cl)cc1 ZINC000003319592 194280474 /nfs/dbraw/zinc/28/04/74/194280474.db2.gz OATSQMAOFAXJRE-UHFFFAOYSA-N 0 0 458.880 -0.634 50 0 JBAARN C[C@@H]1CN(C(=O)COC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@@H](C)O1 ZINC000003343876 194291820 /nfs/dbraw/zinc/29/18/20/194291820.db2.gz IGXGCCOOJXDGRP-AIANPOQGSA-N 0 0 484.527 -0.239 50 0 JBAARN Cn1c(N)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(=O)n(C)c1=O ZINC000003360083 194299881 /nfs/dbraw/zinc/29/98/81/194299881.db2.gz CDSIFTNUWYWCIL-UHFFFAOYSA-N 0 0 470.529 -0.446 50 0 JBAARN CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003407284 194314243 /nfs/dbraw/zinc/31/42/43/194314243.db2.gz BINBHTLBYDSMTJ-UHFFFAOYSA-N 0 0 469.545 -0.120 50 0 JBAARN CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O ZINC000003427860 194320899 /nfs/dbraw/zinc/32/08/99/194320899.db2.gz XKIZKPWUKXFIKI-MRXNPFEDSA-N 0 0 492.554 -0.102 50 0 JBAARN CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O ZINC000003427863 194320924 /nfs/dbraw/zinc/32/09/24/194320924.db2.gz XKIZKPWUKXFIKI-INIZCTEOSA-N 0 0 492.554 -0.102 50 0 JBAARN Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O ZINC000003441631 194325475 /nfs/dbraw/zinc/32/54/75/194325475.db2.gz JNOSRAQPPLBMBZ-UHFFFAOYSA-N 0 0 479.298 -0.323 50 0 JBAARN CC(C)Cn1c(N)c(C(=O)COC(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)c(=O)n(C)c1=O ZINC000003448387 194327976 /nfs/dbraw/zinc/32/79/76/194327976.db2.gz QPNORBDVYSOVGL-GFCCVEGCSA-N 0 0 491.526 -0.362 50 0 JBAARN CC(C)Cn1c(N)c(C(=O)COC(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)c(=O)n(C)c1=O ZINC000003448390 194327919 /nfs/dbraw/zinc/32/79/19/194327919.db2.gz QPNORBDVYSOVGL-LBPRGKRZSA-N 0 0 491.526 -0.362 50 0 JBAARN CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000003456786 194330121 /nfs/dbraw/zinc/33/01/21/194330121.db2.gz WNGHGOIXVRLHSR-CQSZACIVSA-N 0 0 473.573 -0.003 50 0 JBAARN Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(=O)n(C)c1=O ZINC000003529735 194335421 /nfs/dbraw/zinc/33/54/21/194335421.db2.gz UIHPEJQUVGSZSL-UHFFFAOYSA-N 0 0 464.500 -0.120 50 0 JBAARN CCOC(=O)CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O ZINC000003650487 194349618 /nfs/dbraw/zinc/34/96/18/194349618.db2.gz RRECSBQUGVDDEX-UHFFFAOYSA-N 0 0 458.518 -0.533 50 0 JBAARN Cc1sc2ncn(CC(=O)N3CCC(C(N)=O)CC3)c(=O)c2c1S(=O)(=O)N1CCOCC1 ZINC000003650489 194349490 /nfs/dbraw/zinc/34/94/90/194349490.db2.gz UPQMPOVKFOKGIA-UHFFFAOYSA-N 0 0 483.572 -0.489 50 0 JBAARN NS(=O)(=O)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2S(N)(=O)=O)CC1 ZINC000003669466 194357634 /nfs/dbraw/zinc/35/76/34/194357634.db2.gz DTHBKKBRQKAEOQ-UHFFFAOYSA-N 0 0 452.514 -0.420 50 0 JBAARN CN(CCc1ccccn1)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000004034345 194370717 /nfs/dbraw/zinc/37/07/17/194370717.db2.gz OAQJPDQWDYPOEQ-UHFFFAOYSA-N 0 0 459.528 -0.046 50 0 JBAARN CCN(CC)CCS(=O)(=O)CCC(=O)NCNC(=O)CCS(=O)(=O)CCN(CC)CC ZINC000004064087 194373950 /nfs/dbraw/zinc/37/39/50/194373950.db2.gz JFCBTPJUHPOKPO-UHFFFAOYSA-N 0 0 484.685 -0.530 50 0 JBAARN CCOC(=O)C1=C(N)OC(CC(=O)OC)=C(C(=O)OC)[C@@]12c1ccccc1N(CC(N)=O)C2=O ZINC000004177149 520530106 /nfs/dbraw/zinc/53/01/06/520530106.db2.gz FXNNOKZJDGDDJJ-QFIPXVFZSA-N 0 0 473.438 -0.490 50 0 JBAARN S=C1NCCOCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCC2 ZINC000004257080 526386484 /nfs/dbraw/zinc/38/64/84/526386484.db2.gz INLZTUAVFCLGJW-UHFFFAOYSA-N 0 0 494.680 -0.534 50 0 JBAARN CN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O ZINC000004257083 523933559 /nfs/dbraw/zinc/93/35/59/523933559.db2.gz JVCPYCJJSBIAKL-UHFFFAOYSA-N 0 0 490.598 -0.179 50 0 JBAARN O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N(CCO)CCO)cc2)cc1)N(CCO)CCO ZINC000004257405 527268246 /nfs/dbraw/zinc/26/82/46/527268246.db2.gz XOCAVQTZCXTGQH-UHFFFAOYSA-N 0 0 488.584 -0.696 50 0 JBAARN CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c2nc(N)[nH]c3=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004534352 519756080 /nfs/dbraw/zinc/75/60/80/519756080.db2.gz JLZCAXCVNVVXJL-GEEFMHANSA-N 0 0 488.251 -0.212 50 0 JBAARN CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c2nc(N)[nH]c3=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004534354 194391750 /nfs/dbraw/zinc/39/17/50/194391750.db2.gz JLZCAXCVNVVXJL-WQURNTSKSA-N 0 0 488.251 -0.212 50 0 JBAARN CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCSc1ncnc2[nH]cnc21 ZINC000005349366 554488527 /nfs/dbraw/zinc/48/85/27/554488527.db2.gz KERZWHKFEWIWMK-UHFFFAOYSA-N 0 0 451.509 -0.473 50 0 JBAARN COc1ccc(OC[C@@H](O)Cn2c3c(nc2N2CCN(C)CC2)n(C)c(=O)n(C)c3=O)cc1 ZINC000005358306 524968314 /nfs/dbraw/zinc/96/83/14/524968314.db2.gz AURBHJIPHZYWEC-HNNXBMFYSA-N 0 0 458.519 -0.366 50 0 JBAARN 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NC(=O)N1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)CC1 ZINC000024979741 556167965 /nfs/dbraw/zinc/16/79/65/556167965.db2.gz MPOKOCYYKIEOOE-UHFFFAOYSA-N 0 0 466.564 -0.458 50 0 JBAARN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000025193784 556204838 /nfs/dbraw/zinc/20/48/38/556204838.db2.gz AZLPIKUJVGSBEV-UHFFFAOYSA-N 0 0 492.485 -0.714 50 0 JBAARN O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000025287192 556207667 /nfs/dbraw/zinc/20/76/67/556207667.db2.gz UAJJLQLNYNDJFE-UHFFFAOYSA-N 0 0 463.335 -0.106 50 0 JBAARN Cn1cc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(c3)CCC(=O)N4)CC2)cc1C(N)=O ZINC000025457585 527284177 /nfs/dbraw/zinc/28/41/77/527284177.db2.gz KIWQQLRTACZMHH-UHFFFAOYSA-N 0 0 475.527 -0.079 50 0 JBAARN CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c2nc(N)[nH]c3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000025691750 519756120 /nfs/dbraw/zinc/75/61/20/519756120.db2.gz JLZCAXCVNVVXJL-CYFJXOGMSA-N 0 0 488.251 -0.212 50 0 JBAARN O=C([O-])c1ccc[n+](CCS(=O)(=O)CCS(=O)(=O)CC[n+]2cccc(C(=O)[O-])c2)c1 ZINC000025691918 556229800 /nfs/dbraw/zinc/22/98/00/556229800.db2.gz ISFSAVVLDDOPGA-UHFFFAOYSA-P 0 0 458.514 -0.812 50 0 JBAARN CCCCn1c(N)c(N(CC)C(=O)CN2CCN(CC(=O)NC(C)(C)C)CC2)c(=O)[nH]c1=O ZINC000026867855 556264798 /nfs/dbraw/zinc/26/47/98/556264798.db2.gz NTWZUIURWOWFKJ-UHFFFAOYSA-N 0 0 465.599 -0.196 50 0 JBAARN S=C1NCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCC2 ZINC000027474460 526386705 /nfs/dbraw/zinc/38/67/05/526386705.db2.gz ZEHCCIGVKARIAX-UHFFFAOYSA-N 0 0 450.627 -0.550 50 0 JBAARN COc1cccc(OC)c1C(=O)OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000029128982 556347341 /nfs/dbraw/zinc/34/73/41/556347341.db2.gz SJJRKHVKAXVFJQ-QKYBYQKWSA-N 0 0 466.439 -0.055 50 0 biogenic,in-vitro JBAARN C[C@@H]1CN(S(=O)(=O)N2CCN(CN3c4cc5c(cc4C(=O)C3=O)OCCO5)CC2)C[C@@H](C)O1 ZINC000030587275 525043415 /nfs/dbraw/zinc/04/34/15/525043415.db2.gz CJBGGTBCNOZBSV-HUUCEWRRSA-N 0 0 480.543 -0.084 50 0 JBAARN C[C@@H]1CN(S(=O)(=O)N2CCN(CN3c4cc5c(cc4C(=O)C3=O)OCCO5)CC2)C[C@H](C)O1 ZINC000030587276 556367656 /nfs/dbraw/zinc/36/76/56/556367656.db2.gz CJBGGTBCNOZBSV-GASCZTMLSA-N 0 0 480.543 -0.084 50 0 JBAARN C[C@H]1CN(S(=O)(=O)N2CCN(CN3c4cc5c(cc4C(=O)C3=O)OCCO5)CC2)C[C@H](C)O1 ZINC000030587277 556367738 /nfs/dbraw/zinc/36/77/38/556367738.db2.gz CJBGGTBCNOZBSV-GJZGRUSLSA-N 0 0 480.543 -0.084 50 0 JBAARN COc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)C=C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000030731133 525619577 /nfs/dbraw/zinc/61/95/77/525619577.db2.gz CRWVOYRJXPDBPM-HSCJLHHPSA-N 0 0 475.494 -0.582 50 0 world JBAARN COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c31)O[C@H](C(C)(C)O)C2 ZINC000031158236 556393070 /nfs/dbraw/zinc/39/30/70/556393070.db2.gz XIUVHOSBSDYXRG-UVTAEQIVSA-N 0 0 468.455 -0.808 50 0 biogenic,in-vitro JBAARN CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc21 ZINC000031160178 556393133 /nfs/dbraw/zinc/39/31/33/556393133.db2.gz VCJBNRNRYLKSGX-OOBAEQHESA-N 0 0 466.439 -0.126 50 0 biogenic,in-vitro JBAARN COc1cc(C)c(C(=O)O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2OC(C)=O)c(OC)c1 ZINC000031160383 556393029 /nfs/dbraw/zinc/39/30/29/556393029.db2.gz MAWCJLLSYLMLHT-UTRMSSBJSA-N 0 0 464.427 -0.091 50 0 biogenic,in-vitro JBAARN CCS(=O)(=O)NCCNC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O ZINC000031220734 556394764 /nfs/dbraw/zinc/39/47/64/556394764.db2.gz QMCYDDGMRAIXHQ-UHFFFAOYSA-N 0 0 492.558 -0.890 50 0 JBAARN O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000031303690 556395893 /nfs/dbraw/zinc/39/58/93/556395893.db2.gz DLRBUSKLORMEEK-OAHLLOKOSA-N 0 0 486.547 -0.176 50 0 JBAARN O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000031303693 556395888 /nfs/dbraw/zinc/39/58/88/556395888.db2.gz DLRBUSKLORMEEK-HNNXBMFYSA-N 0 0 486.547 -0.176 50 0 JBAARN O=S(=O)(NCCN1CCOCC1)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000031772747 556403307 /nfs/dbraw/zinc/40/33/07/556403307.db2.gz ULICTQJVZUGAAT-MRXNPFEDSA-N 0 0 452.576 -0.742 50 0 JBAARN O=S(=O)(NCCN1CCOCC1)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000031772750 556403266 /nfs/dbraw/zinc/40/32/66/556403266.db2.gz ULICTQJVZUGAAT-INIZCTEOSA-N 0 0 452.576 -0.742 50 0 JBAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)CC1 ZINC000031772762 556403295 /nfs/dbraw/zinc/40/32/95/556403295.db2.gz BWCVETFYSFNOFX-MRXNPFEDSA-N 0 0 450.560 -0.500 50 0 JBAARN CC(=O)N1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1 ZINC000031772764 556403306 /nfs/dbraw/zinc/40/33/06/556403306.db2.gz BWCVETFYSFNOFX-INIZCTEOSA-N 0 0 450.560 -0.500 50 0 JBAARN NC(=O)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)CC1 ZINC000031772837 556403281 /nfs/dbraw/zinc/40/32/81/556403281.db2.gz WZZCZEUDBICPRY-OAHLLOKOSA-N 0 0 450.560 -0.467 50 0 JBAARN NC(=O)C1CCN(S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)CC1 ZINC000031772839 556403294 /nfs/dbraw/zinc/40/32/94/556403294.db2.gz WZZCZEUDBICPRY-HNNXBMFYSA-N 0 0 450.560 -0.467 50 0 JBAARN O=S(=O)(c1cccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000031772865 556403268 /nfs/dbraw/zinc/40/32/68/556403268.db2.gz QAYZBVCNZXHXDU-QGZVFWFLSA-N 0 0 486.597 -0.052 50 0 JBAARN O=S(=O)(c1cccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000031772867 556403309 /nfs/dbraw/zinc/40/33/09/556403309.db2.gz QAYZBVCNZXHXDU-KRWDZBQOSA-N 0 0 486.597 -0.052 50 0 JBAARN Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cccnc3)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000031788408 556404481 /nfs/dbraw/zinc/40/44/81/556404481.db2.gz GIBREHMNQHLKAF-MRXNPFEDSA-N 0 0 482.588 -0.109 50 0 JBAARN Cc1cc(NC(=O)CN2CCN(S(=O)(=O)c3cccnc3)CC2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000031788413 556404358 /nfs/dbraw/zinc/40/43/58/556404358.db2.gz GIBREHMNQHLKAF-INIZCTEOSA-N 0 0 482.588 -0.109 50 0 JBAARN CN(C)c1c(N)n(C)c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1=O ZINC000032682471 556470489 /nfs/dbraw/zinc/47/04/89/556470489.db2.gz WDZFXYWHXOJZNU-UHFFFAOYSA-N 0 0 450.521 -0.382 50 0 JBAARN Cn1cc(S(=O)(=O)NCCN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(=O)n(C)c1=O ZINC000032810019 556500176 /nfs/dbraw/zinc/50/01/76/556500176.db2.gz ATDUNMFKPBCLEN-UHFFFAOYSA-N 0 0 476.481 -0.402 50 0 JBAARN CCNC(=O)NC(=O)CN(Cc1cccc(S(N)(=O)=O)c1)Cc1cccc(S(N)(=O)=O)c1 ZINC000032824006 556504904 /nfs/dbraw/zinc/50/49/04/556504904.db2.gz CUKVDQHHYKCUQF-UHFFFAOYSA-N 0 0 483.572 -0.171 50 0 JBAARN Cn1cc(/C=C/C(=O)OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(=O)n(C)c1=O ZINC000032865348 1068141394 /nfs/dbraw/zinc/14/13/94/1068141394.db2.gz PEKWSYRGMHPDNF-KBOKABMXSA-N 0 0 461.496 -0.139 50 0 JBAARN Cn1cc(/C=C/C(=O)OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c(=O)n(C)c1=O ZINC000032865349 1068141318 /nfs/dbraw/zinc/14/13/18/1068141318.db2.gz PEKWSYRGMHPDNF-IJDCCNJMSA-N 0 0 461.496 -0.139 50 0 JBAARN Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1C ZINC000032865375 556515559 /nfs/dbraw/zinc/51/55/59/556515559.db2.gz SYUVJGDMWKGCPW-DOTOQJQBSA-N 0 0 451.501 -0.432 50 0 JBAARN Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1C ZINC000032865376 556515505 /nfs/dbraw/zinc/51/55/05/556515505.db2.gz SYUVJGDMWKGCPW-NVXWUHKLSA-N 0 0 451.501 -0.432 50 0 JBAARN C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)C[C@@H](C)O1 ZINC000032895752 556525666 /nfs/dbraw/zinc/52/56/66/556525666.db2.gz VOVDKNRGQNULKS-CHWSQXEVSA-N 0 0 459.550 -0.484 50 0 JBAARN C[C@@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)C[C@H](C)O1 ZINC000032895753 556525703 /nfs/dbraw/zinc/52/57/03/556525703.db2.gz VOVDKNRGQNULKS-BETUJISGSA-N 0 0 459.550 -0.484 50 0 JBAARN C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)C[C@H](C)O1 ZINC000032895754 556525672 /nfs/dbraw/zinc/52/56/72/556525672.db2.gz VOVDKNRGQNULKS-STQMWFEESA-N 0 0 459.550 -0.484 50 0 JBAARN COc1ccc(S(=O)(=O)N2CCN(C(=O)CNS(=O)(=O)c3cnn(C)c3)CC2)cc1OC ZINC000032913631 556538323 /nfs/dbraw/zinc/53/83/23/556538323.db2.gz DTSYIZHZTDNPTP-UHFFFAOYSA-N 0 0 487.560 -0.751 50 0 JBAARN COCCN(CC(=O)N(C)C)C(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 ZINC000032915484 556539000 /nfs/dbraw/zinc/53/90/00/556539000.db2.gz FIOILZVGFKBSOB-UHFFFAOYSA-N 0 0 454.549 -0.284 50 0 JBAARN CCCCN(C(=O)CN1CCC[C@@H](CNS(C)(=O)=O)C1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000032916338 556540281 /nfs/dbraw/zinc/54/02/81/556540281.db2.gz WFHMRUCTGQOWPM-HNNXBMFYSA-N 0 0 472.612 -0.077 50 0 JBAARN CCCCN(C(=O)CN1CCC[C@H](CNS(C)(=O)=O)C1)c1c(N)n(CCC)c(=O)[nH]c1=O ZINC000032916339 556540241 /nfs/dbraw/zinc/54/02/41/556540241.db2.gz WFHMRUCTGQOWPM-OAHLLOKOSA-N 0 0 472.612 -0.077 50 0 JBAARN CCOC(=O)N(C)CC(=O)N1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000032922009 556541379 /nfs/dbraw/zinc/54/13/79/556541379.db2.gz FGVVMCXEYYLAKL-UHFFFAOYSA-N 0 0 455.537 -0.161 50 0 JBAARN COc1cc2c(cc1OC)CN(C(=O)COC(=O)CNS(=O)(=O)c1cnn(C)c1)CC2 ZINC000032928481 556545327 /nfs/dbraw/zinc/54/53/27/556545327.db2.gz 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