smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1O[C@@H]([C@H](O)Cn2cc(C(F)(F)F)c(=O)[n-]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626391 561682062 /nfs/dbraw/zinc/68/20/62/561682062.db2.gz XQYUVMVRDMYRBF-MOPGFXCFSA-N -1 3 518.444 2.487 1 0 KEAFHM O=C1O[C@H]([C@H](O)Cn2cc(C(F)(F)F)c(=O)[n-]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626392 561682066 /nfs/dbraw/zinc/68/20/66/561682066.db2.gz XQYUVMVRDMYRBF-RTBURBONSA-N -1 3 518.444 2.487 1 0 KEAFHM O=C1O[C@@H]([C@@H](O)Cn2cc(C(F)(F)F)c(=O)[n-]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626394 561682064 /nfs/dbraw/zinc/68/20/64/561682064.db2.gz XQYUVMVRDMYRBF-OALUTQOASA-N -1 3 518.444 2.487 1 0 KEAFHM O=C1O[C@H]([C@@H](O)Cn2cc(C(F)(F)F)c(=O)[n-]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000003626395 561682087 /nfs/dbraw/zinc/68/20/87/561682087.db2.gz XQYUVMVRDMYRBF-RBUKOAKNSA-N -1 3 518.444 2.487 1 0 KEAFHM CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)[N-]S(C)(=O)=O ZINC000003915856 561684945 /nfs/dbraw/zinc/68/49/45/561684945.db2.gz VGJJGVNGFKVNSV-NUHKNMDZSA-N -1 3 708.919 2.401 1 0 KEAFHM COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)[O-])nc(N2CCNCC2)n1 ZINC000003974206 561691758 /nfs/dbraw/zinc/69/17/58/561691758.db2.gz NBNRVXKPIVWUBC-KRWDZBQOSA-N -1 3 547.403 2.352 1 0 KEAFHM CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc([O-])cc1)C[C@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@@]12O ZINC000005662895 561697657 /nfs/dbraw/zinc/69/76/57/561697657.db2.gz IMRGSWAJVVVYOW-JKQFXQLUSA-N -1 3 500.588 2.401 1 0 KEAFHM N[C@H](CCC(=O)[O-])C(=O)N1CCN(c2nc3nc(NCc4ccccc4)c(Cl)nc3c(N3CCCC3)n2)CC1 ZINC000006041261 561702335 /nfs/dbraw/zinc/70/23/35/561702335.db2.gz IKUDHLLUPGPPML-GOSISDBHSA-N -1 3 554.055 2.126 1 0 KEAFHM CCCn1c2[n-]c(-c3cc(OCC(=O)Nc4ccc(OC)c(OC)c4)no3)nc2c(=O)n(CCC)c1=O ZINC000013559762 561719574 /nfs/dbraw/zinc/71/95/74/561719574.db2.gz ZZTSKRQQHMMZPM-UHFFFAOYSA-N -1 3 512.523 2.396 1 0 KEAFHM CN1CCN(C(=O)c2ccc(-c3n[n-]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)s2)CC1 ZINC000013588762 561721171 /nfs/dbraw/zinc/72/11/71/561721171.db2.gz CIRPFGYESAMUIP-UHFFFAOYSA-N -1 3 521.603 2.106 1 0 KEAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)NC(=O)OCc1ccccc1 ZINC000013803635 561731032 /nfs/dbraw/zinc/73/10/32/561731032.db2.gz WAWHNSGVJHKTGQ-FQEVSTJZSA-N -1 3 505.535 2.371 1 0 KEAFHM CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C)C(=O)C[N-]S(=O)(=O)c1ccccn1 ZINC000013862607 561734870 /nfs/dbraw/zinc/73/48/70/561734870.db2.gz AJAZMOFONMJGNP-WMZOPIPTSA-N -1 3 500.577 2.025 1 0 KEAFHM C/C=C(/C)C(=O)O[C@H]1[C@@H](C)OC(=O)[C@H](NC(=O)c2nccc(OC)c2[O-])COC(=O)[C@@H]1Cc1ccccc1 ZINC000014853360 560227193 /nfs/dbraw/zinc/22/71/93/560227193.db2.gz NRCFYQYMBDTOBT-LNYAIVKUSA-N -1 3 526.542 2.120 1 0 in-vitro KEAFHM CCN1CCN(C(=O)c2ccc(-c3n[n-]c4c3C(=O)c3c-4cccc3NC(=O)NN3CCOCC3)s2)CC1 ZINC000014945272 561743042 /nfs/dbraw/zinc/74/30/42/561743042.db2.gz NKTLDQKOORBUMS-UHFFFAOYSA-N -1 3 535.630 2.496 1 0 KEAFHM C[C@H](NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C)C(=O)NC1N=NC(=S)S1 ZINC000014948823 561744987 /nfs/dbraw/zinc/74/49/87/561744987.db2.gz RRKJXTGNGHGKTN-YQZBVGIKSA-N -1 3 565.743 2.196 1 0 KEAFHM C[C@@H](C(=O)N1CCOCC1)N1CC[C@H]([N-]S(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)C1=O ZINC000014965148 561749540 /nfs/dbraw/zinc/74/95/40/561749540.db2.gz NAHOZYBRUMVDSR-STQMWFEESA-N -1 3 504.055 2.257 1 0 in-vitro KEAFHM C[C@H](NC(=O)O[C@H](Cn1ccc(C(F)(F)F)n1)C(C)(C)C)C(=O)C[N-]S(=O)(=O)c1ccccn1 ZINC000014972270 561751485 /nfs/dbraw/zinc/75/14/85/561751485.db2.gz LHFHMLNAFKHCBQ-XJKSGUPXSA-N -1 3 505.519 2.374 1 0 KEAFHM O=C1[N-]C(=S)NC(=O)[C@@]1(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCN(CCO)CC1 ZINC000022933631 561760396 /nfs/dbraw/zinc/76/03/96/561760396.db2.gz URXHOHGQEBFJOX-UHFFFAOYSA-N -1 3 519.421 2.418 1 0 KEAFHM O=C1[N-]C(=S)NC(=O)[C@]1(c1ccc(Oc2ccc(Br)cc2)cc1)N1CCN(CCO)CC1 ZINC000022933631 561760394 /nfs/dbraw/zinc/76/03/94/561760394.db2.gz URXHOHGQEBFJOX-UHFFFAOYSA-N -1 3 519.421 2.418 1 0 KEAFHM CCCS(=O)(=O)[N-]C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000025976746 561763495 /nfs/dbraw/zinc/76/34/95/561763495.db2.gz MISQUWCVRRHRCQ-RUZDIDTESA-N -1 3 607.114 2.463 1 0 KEAFHM CCCS(=O)(=O)[N-]C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1 ZINC000025976755 561763483 /nfs/dbraw/zinc/76/34/83/561763483.db2.gz MISQUWCVRRHRCQ-VWLOTQADSA-N -1 3 607.114 2.463 1 0 KEAFHM N=C(NN)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NCC(=O)[O-])C(c2ccccc2)c2ccccc2)s1 ZINC000025977111 561763719 /nfs/dbraw/zinc/76/37/19/561763719.db2.gz XELJZSBXTAPOAN-SQJMNOBHSA-N -1 3 548.669 2.019 1 0 KEAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccccc1)[N-]S(C)(=O)=O ZINC000026015497 561766201 /nfs/dbraw/zinc/76/62/01/561766201.db2.gz NEKDVGHEQOYJKM-HZFUHODCSA-N -1 3 629.801 2.238 1 0 KEAFHM COc1ccc(S(=O)(=O)C[C@H]([N-]S(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)Cc2ccccc2C(=O)NC(C)(C)C)cc1 ZINC000026017821 561766451 /nfs/dbraw/zinc/76/64/51/561766451.db2.gz IKSBXYJLBFHCCJ-YTCPBCGMSA-N -1 3 659.827 2.246 1 0 KEAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)c1ccc(F)cc1)[N-]S(C)(=O)=O ZINC000026018423 561766529 /nfs/dbraw/zinc/76/65/29/561766529.db2.gz QJOSYOAQUBMZHK-HZFUHODCSA-N -1 3 647.791 2.377 1 0 KEAFHM CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)[N-]S(C)(=O)=O ZINC000026018924 561766655 /nfs/dbraw/zinc/76/66/55/561766655.db2.gz ZNPSQHMDYSZWGJ-YTCPBCGMSA-N -1 3 643.828 2.379 1 0 KEAFHM COc1cccc(C(=O)N[C@H]2[C@H](n3cnc4c3ncnc4NCc3cccc4ccccc43)O[C@H](CO)[C@H]2O)c1[O-] ZINC000026182681 561772055 /nfs/dbraw/zinc/77/20/55/561772055.db2.gz BMHDPMFSDOCGEZ-USMGDQGLSA-N -1 3 556.579 2.355 1 0 KEAFHM O=C(N[C@H]1[C@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)O[C@H](CO)[C@H]1O)c1ccc([O-])cc1 ZINC000026185889 561772657 /nfs/dbraw/zinc/77/26/57/561772657.db2.gz JSJPDEFKHRJWCN-XABBOIKWSA-N -1 3 526.553 2.346 1 0 KEAFHM O=C(N[C@H]1[C@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)O[C@H](CO)[C@H]1O)c1cccc([O-])c1 ZINC000026185986 561772629 /nfs/dbraw/zinc/77/26/29/561772629.db2.gz NCANWKVFNKNNJK-XABBOIKWSA-N -1 3 526.553 2.346 1 0 KEAFHM O=C(N[C@H]1[C@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)O[C@H](CO)[C@H]1O)c1cc([O-])cc(O)c1 ZINC000026186161 561772602 /nfs/dbraw/zinc/77/26/02/561772602.db2.gz AOSVDUZHVTVGBS-XABBOIKWSA-N -1 3 542.552 2.052 1 0 KEAFHM COc1cc(C(=O)N[C@H]2[C@H](n3cnc4c3ncnc4NCc3cccc4ccccc43)O[C@H](CO)[C@H]2O)ccc1[O-] ZINC000026186485 561772742 /nfs/dbraw/zinc/77/27/42/561772742.db2.gz RUCOEFGGQCOIPK-BYHVZLFPSA-N -1 3 556.579 2.355 1 0 KEAFHM O=C(N[C@H]1[C@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)O[C@H](CO)[C@H]1O)c1ccccc1[O-] ZINC000026186875 561772719 /nfs/dbraw/zinc/77/27/19/561772719.db2.gz DYVONHSCWRAODV-XABBOIKWSA-N -1 3 526.553 2.346 1 0 KEAFHM CN(C[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O)S(C)(=O)=O ZINC000026383935 561783854 /nfs/dbraw/zinc/78/38/54/561783854.db2.gz YZAPRHDGKDEXIQ-AWEZNQCLSA-N -1 3 526.511 2.259 1 0 KEAFHM CN(C[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O)S(C)(=O)=O ZINC000026383939 561783884 /nfs/dbraw/zinc/78/38/84/561783884.db2.gz YZAPRHDGKDEXIQ-CQSZACIVSA-N -1 3 526.511 2.259 1 0 KEAFHM O=CN([O-])[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)CS(=O)(=O)N1CCOCC1 ZINC000026388739 561785152 /nfs/dbraw/zinc/78/51/52/561785152.db2.gz OFKCKYMJSALCIS-MRXNPFEDSA-N -1 3 568.548 2.029 1 0 KEAFHM O=CN([O-])[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)CS(=O)(=O)N1CCOCC1 ZINC000026388743 561785210 /nfs/dbraw/zinc/78/52/10/561785210.db2.gz OFKCKYMJSALCIS-INIZCTEOSA-N -1 3 568.548 2.029 1 0 KEAFHM CN(C)S(=O)(=O)C[C@@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O ZINC000026389091 561785323 /nfs/dbraw/zinc/78/53/23/561785323.db2.gz ORLPHOALLZATDZ-CQSZACIVSA-N -1 3 526.511 2.259 1 0 KEAFHM CN(C)S(=O)(=O)C[C@H](CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N([O-])C=O ZINC000026389095 561785319 /nfs/dbraw/zinc/78/53/19/561785319.db2.gz ORLPHOALLZATDZ-AWEZNQCLSA-N -1 3 526.511 2.259 1 0 KEAFHM CS(=O)(=O)N1CCN(CC[C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)CC1 ZINC000026397358 561787373 /nfs/dbraw/zinc/78/73/73/561787373.db2.gz GSMKHTZLWUPIAS-SFHVURJKSA-N -1 3 595.618 2.335 1 0 KEAFHM CS(=O)(=O)N1CCN(CC[C@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N([O-])C=O)CC1 ZINC000026397362 561787403 /nfs/dbraw/zinc/78/74/03/561787403.db2.gz GSMKHTZLWUPIAS-GOSISDBHSA-N -1 3 595.618 2.335 1 0 KEAFHM CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000026469358 561790159 /nfs/dbraw/zinc/79/01/59/561790159.db2.gz GMBVVLAWTUBETD-FQEVSTJZSA-N -1 3 528.656 2.157 1 0 KEAFHM CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@@H](OC(N)=O)C2)c(C=Cc2nn[n-]n2)c3=O)n1 ZINC000026501341 561795607 /nfs/dbraw/zinc/79/56/07/561795607.db2.gz JZOPVYCNJHKYOJ-LQYUOIDQSA-N -1 3 564.632 2.448 1 0 KEAFHM CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@@H](OC(N)=O)C2)c(C=Cc2nnn[n-]2)c3=O)n1 ZINC000026501341 561795606 /nfs/dbraw/zinc/79/56/06/561795606.db2.gz JZOPVYCNJHKYOJ-LQYUOIDQSA-N -1 3 564.632 2.448 1 0 KEAFHM CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@H](OC(N)=O)C2)c(C=Cc2nn[n-]n2)c3=O)n1 ZINC000026508130 561796993 /nfs/dbraw/zinc/79/69/93/561796993.db2.gz JZOPVYCNJHKYOJ-LFAOLKIESA-N -1 3 564.632 2.448 1 0 KEAFHM CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@H](OC(N)=O)C2)c(C=Cc2nnn[n-]2)c3=O)n1 ZINC000026508130 561796991 /nfs/dbraw/zinc/79/69/91/561796991.db2.gz JZOPVYCNJHKYOJ-LFAOLKIESA-N -1 3 564.632 2.448 1 0 KEAFHM CS(=O)(=O)[N-][C@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000026577258 561801305 /nfs/dbraw/zinc/80/13/05/561801305.db2.gz WXISBCUEIQORFV-LOSJGSFVSA-N -1 3 509.628 2.165 1 0 KEAFHM COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000026656508 561809380 /nfs/dbraw/zinc/80/93/80/561809380.db2.gz XQYGHSTWFDBREK-UHFFFAOYSA-N -1 3 601.682 2.490 1 0 KEAFHM CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)[N-]S(C)(=O)=O)C(=O)NC(C)(C)C ZINC000026730330 561816632 /nfs/dbraw/zinc/81/66/32/561816632.db2.gz JKEMJFRUOXJPST-JIMJEQGWSA-N -1 3 642.816 2.072 1 0 KEAFHM C[C@@](NC[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1)(C(=O)Nc1ccccc1)c1ccc(C(N)=O)cc1 ZINC000027103090 561839255 /nfs/dbraw/zinc/83/92/55/561839255.db2.gz QPOZXEKCNSHDCC-DHLKQENFSA-N -1 3 512.588 2.040 1 0 KEAFHM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2ccccc2)C3)C(=O)[O-])c(C)c1 ZINC000027299019 561848758 /nfs/dbraw/zinc/84/87/58/561848758.db2.gz BIEDRWCJOCDGPG-OBFLODNTSA-N -1 3 667.745 2.221 1 0 KEAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N[C@@H](CCNS(=O)(=O)c1ccc(C)cc1)C(=O)[O-] ZINC000027299027 561848734 /nfs/dbraw/zinc/84/87/34/561848734.db2.gz YVARQPGBOLUGDV-KCHLEUMXSA-N -1 3 594.734 2.181 1 0 KEAFHM Cc1cccc(C)c1S(=O)(=O)[C@@H](CNC(=O)C1=NOC2(C1)CCC(CNc1ncc[nH]1)CC2)C(=O)[O-] ZINC000027302873 561849226 /nfs/dbraw/zinc/84/92/26/561849226.db2.gz HREXVJGBXNLTHE-MZXKRHHESA-N -1 3 517.608 2.187 1 0 KEAFHM Cc1cc(C)c(S(=O)(=O)[C@@H](CNC(=O)C2=NOC3(C2)CCC(CNc2ncc[nH]2)CC3)C(=O)[O-])c(C)c1 ZINC000027304089 561849236 /nfs/dbraw/zinc/84/92/36/561849236.db2.gz RMQFETNIXUKPIU-PSWPWZSKSA-N -1 3 531.635 2.495 1 0 KEAFHM CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1COP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C ZINC000027306828 561849796 /nfs/dbraw/zinc/84/97/96/561849796.db2.gz NJELMUFJBMKNPV-GVDBMIGSSA-N -1 3 596.498 2.146 1 0 KEAFHM O=C([O-])[C@H](CNC(=O)C1=NO[C@@H](CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000027313174 561851094 /nfs/dbraw/zinc/85/10/94/561851094.db2.gz PGNZFYZHZJNYCD-REWPJTCUSA-N -1 3 554.629 2.352 1 0 KEAFHM O=C([O-])[C@H](CNC(=O)C1=NO[C@H](CCCCNc2ncc[nH]2)C1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000027313180 561851063 /nfs/dbraw/zinc/85/10/63/561851063.db2.gz PGNZFYZHZJNYCD-OFNKIYASSA-N -1 3 554.629 2.352 1 0 KEAFHM CCOC(=O)CNC(=O)C[N-]C(=O)C(F)(F)C(=O)[C@@H](NC(=O)CN(C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C1Cc2ccccc2C1)C(C)C ZINC000027548109 561867291 /nfs/dbraw/zinc/86/72/91/561867291.db2.gz FYRSOHWNKUKRIN-ACHIHNKUSA-N -1 3 743.805 2.074 1 0 KEAFHM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cccc3c2cnn3CCCNc2ncc[nH]2)C(=O)[O-])c(C)c1 ZINC000027642399 561875467 /nfs/dbraw/zinc/87/54/67/561875467.db2.gz BBTQRSLBYSQZQW-NRFANRHFSA-N -1 3 553.645 2.348 1 0 KEAFHM Cc1cccc(C)c1S(=O)(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)C(=O)[O-] ZINC000027648158 561876138 /nfs/dbraw/zinc/87/61/38/561876138.db2.gz VNKJANTTXQIBDN-FQEVSTJZSA-N -1 3 539.618 2.040 1 0 KEAFHM Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(cnn3CCCNc3ncc[nH]3)c2)C(=O)[O-])c(C)c1 ZINC000027655408 561877444 /nfs/dbraw/zinc/87/74/44/561877444.db2.gz UQSXTDKNKMCKEM-NRFANRHFSA-N -1 3 553.645 2.348 1 0 KEAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000027656925 561877816 /nfs/dbraw/zinc/87/78/16/561877816.db2.gz UTLDAPLQEBXIPY-IBGZPJMESA-N -1 3 579.561 2.442 1 0 KEAFHM O=C([O-])[C@H](CNC(=O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000027657278 561878010 /nfs/dbraw/zinc/87/80/10/561878010.db2.gz VECCCBFKTZTOMG-IBGZPJMESA-N -1 3 546.009 2.077 1 0 KEAFHM CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000027714864 561880179 /nfs/dbraw/zinc/88/01/79/561880179.db2.gz PELWGACKPBLEMU-YRCZKMHPSA-N -1 3 740.862 2.256 1 0 KEAFHM CCCOc1ccc2c(c1)C(=O)N(CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC)C(=O)[O-])C2=O ZINC000027733952 561881581 /nfs/dbraw/zinc/88/15/81/561881581.db2.gz FRRDNYNCIZOSSI-ZNZIZOMTSA-N -1 3 580.682 2.393 1 0 KEAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3nc2C1=O)C(=O)[O-] ZINC000027734167 561881541 /nfs/dbraw/zinc/88/15/41/561881541.db2.gz BDRKJDRHTIDJDK-DSITVLBTSA-N -1 3 573.650 2.152 1 0 KEAFHM CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000027740912 561882482 /nfs/dbraw/zinc/88/24/82/561882482.db2.gz JYFVLQFUNILWSZ-SGNDLWITSA-N -1 3 526.634 2.234 1 0 KEAFHM CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-] ZINC000027740950 561882501 /nfs/dbraw/zinc/88/25/01/561882501.db2.gz OMXCPVVQAGTBGJ-PVHODMMVSA-N -1 3 588.661 2.463 1 0 KEAFHM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)[O-])C(=O)NCCN1CCOCC1 ZINC000027741112 561882525 /nfs/dbraw/zinc/88/25/25/561882525.db2.gz OVKVSVACJPYFHM-ULNSLHSMSA-N -1 3 637.778 2.263 1 0 KEAFHM CC(C)(C)NC(=O)c1ccccc1OC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000028015712 561897276 /nfs/dbraw/zinc/89/72/76/561897276.db2.gz IENYCPKUZSGSGH-RWPDHJIBSA-N -1 3 641.725 2.198 1 0 KEAFHM CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc([O-])cc1 ZINC000028106193 561902321 /nfs/dbraw/zinc/90/23/21/561902321.db2.gz AWXJXWBYUSJFKS-HEXNFIEUSA-N -1 3 548.658 2.499 1 0 KEAFHM CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[n-]1 ZINC000028349061 561915296 /nfs/dbraw/zinc/91/52/96/561915296.db2.gz HGDYRQQUYCUFTK-UHFFFAOYSA-N -1 3 500.625 2.385 1 0 KEAFHM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1 ZINC000028359840 561916592 /nfs/dbraw/zinc/91/65/92/561916592.db2.gz OZSHFWFPILSRFH-BLWQHEOWSA-N -1 3 707.877 2.314 1 0 KEAFHM CCC[C@H](NC(=O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1 ZINC000028359840 561916590 /nfs/dbraw/zinc/91/65/90/561916590.db2.gz OZSHFWFPILSRFH-BLWQHEOWSA-N -1 3 707.877 2.314 1 0 KEAFHM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[n-]n1)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1 ZINC000028359857 561916550 /nfs/dbraw/zinc/91/65/50/561916550.db2.gz OZSHFWFPILSRFH-OVKPYLPJSA-N -1 3 707.877 2.314 1 0 KEAFHM CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nnn[n-]1)C(C)C)C(C)C)C(=O)C(=O)Nc1ccccc1 ZINC000028359857 561916548 /nfs/dbraw/zinc/91/65/48/561916548.db2.gz OZSHFWFPILSRFH-OVKPYLPJSA-N -1 3 707.877 2.314 1 0 KEAFHM CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)[O-])C(C)C)C(C)(C)S(C)(=O)=O)C(C)(C)c1ccccc1 ZINC000028361722 561916873 /nfs/dbraw/zinc/91/68/73/561916873.db2.gz NSZCABKDWFYXOZ-PSRNMDMQSA-N -1 3 537.723 2.374 1 0 KEAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](CSC)C(=O)OCCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028381252 561920121 /nfs/dbraw/zinc/92/01/21/561920121.db2.gz CGIUDNUEKRBHIT-FKPRCFIBSA-N -1 3 701.726 2.448 1 0 KEAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](CSC)C(=O)OCCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028381263 561920134 /nfs/dbraw/zinc/92/01/34/561920134.db2.gz CGIUDNUEKRBHIT-UOCHJIRVSA-N -1 3 701.726 2.448 1 0 KEAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](CSC)C(=O)OCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028391531 561922328 /nfs/dbraw/zinc/92/23/28/561922328.db2.gz RROXHCXCTULDQQ-MRWWSNIRSA-N -1 3 687.699 2.058 1 0 KEAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](CSC)C(=O)OCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028391537 561922309 /nfs/dbraw/zinc/92/23/09/561922309.db2.gz RROXHCXCTULDQQ-NEZQKNGOSA-N -1 3 687.699 2.058 1 0 KEAFHM CCOC(=O)/C(=C(\COC(=O)C[C@H](N)C(=O)[O-])c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1 ZINC000028472644 561927242 /nfs/dbraw/zinc/92/72/42/561927242.db2.gz LASSLUQBLYWFCJ-XSLGSPGOSA-N -1 3 511.499 2.187 1 0 KEAFHM CC(C)C(=O)O[C@@H]1[C@@H](Cc2ccccc2)C(=O)OC[C@H](NC(=O)c2cccc(N(C)C)c2[O-])C(=O)O[C@H]1C ZINC000028475760 561927941 /nfs/dbraw/zinc/92/79/41/561927941.db2.gz IGIVUHVKLVSKHC-QELHCHSZSA-N -1 3 526.586 2.472 1 0 KEAFHM CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(nc3ccc(Br)cn32)c(=O)[n-]1 ZINC000028525575 561931540 /nfs/dbraw/zinc/93/15/40/561931540.db2.gz SZTTWQCCKOJGGH-UHFFFAOYSA-N -1 3 547.435 2.335 1 0 KEAFHM COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2[O-])C[C@H](N)C(=O)N[C@@H]([C@@H](C)OCc2ccccc2)C(=O)N1 ZINC000028525667 561931453 /nfs/dbraw/zinc/93/14/53/561931453.db2.gz YSAKLNPWDZZOIF-YZHNWUKRSA-N -1 3 547.608 2.358 1 0 KEAFHM COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cc(ccc2[O-])C[C@H](N)C(=O)N[C@H]([C@@H](C)OCc2ccccc2)C(=O)N1 ZINC000028525668 561931513 /nfs/dbraw/zinc/93/15/13/561931513.db2.gz YSAKLNPWDZZOIF-LFMILOHOSA-N -1 3 547.608 2.358 1 0 KEAFHM CCOC(=O)COc1cc(-c2cc(=O)c3c([O-])cc(OCC(=O)N4CCN(C)CC4)cc3o2)ccc1OC ZINC000028703026 561947595 /nfs/dbraw/zinc/94/75/95/561947595.db2.gz YKMWXCJMCHABPL-UHFFFAOYSA-N -1 3 526.542 2.269 1 0 KEAFHM COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1[O-] ZINC000028712818 561953451 /nfs/dbraw/zinc/95/34/51/561953451.db2.gz FWZXDFVKKBNHEB-ZEQRLZLVSA-N -1 3 570.610 2.240 1 0 KEAFHM COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1[O-] ZINC000028712822 561953446 /nfs/dbraw/zinc/95/34/46/561953446.db2.gz PWYYNVZFSLFUDW-CONSDPRKSA-N -1 3 733.786 2.231 1 0 KEAFHM COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)c1cc(-c2nc3cc(C)c(C)cc3[nH]2)ccc1[O-] ZINC000028712822 561953445 /nfs/dbraw/zinc/95/34/45/561953445.db2.gz PWYYNVZFSLFUDW-CONSDPRKSA-N -1 3 733.786 2.231 1 0 KEAFHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CCC(=O)N1CCC2(CC1)CCN(c1cc[nH+]cc1)CC2)C(=O)[O-] ZINC000028755657 561955717 /nfs/dbraw/zinc/95/57/17/561955717.db2.gz MMRLXTCMJMOLTL-FQEVSTJZSA-N -1 3 519.624 2.107 1 0 KEAFHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](CNC(=O)C1CCC2(CC1)CCN(c1cc[nH+]cc1)CC2)C(=O)[O-] ZINC000028755773 561955671 /nfs/dbraw/zinc/95/56/71/561955671.db2.gz WVAHTVNIUCSTBB-FQEVSTJZSA-N -1 3 519.624 2.011 1 0 KEAFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)C[C@@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1 ZINC000028898238 561979394 /nfs/dbraw/zinc/97/93/94/561979394.db2.gz ATCZHZRQAQJGGH-QDPGVEIFSA-N -1 3 515.570 2.297 1 0 KEAFHM Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)C[C@]34NC(=O)[N-]C4=O)cc2)c2ccccc2n1 ZINC000028898243 561979359 /nfs/dbraw/zinc/97/93/59/561979359.db2.gz ATCZHZRQAQJGGH-LXFBAYGMSA-N -1 3 515.570 2.297 1 0 KEAFHM O=C1C[C@@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S(=O)(=O)[N-]1 ZINC000028977375 561987195 /nfs/dbraw/zinc/98/71/95/561987195.db2.gz SOFZQTIPQJHWJM-ROUUACIJSA-N -1 3 530.550 2.328 1 0 KEAFHM O=C1C[C@@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S(=O)(=O)[N-]1 ZINC000028977380 561987234 /nfs/dbraw/zinc/98/72/34/561987234.db2.gz SOFZQTIPQJHWJM-MSOLQXFVSA-N -1 3 530.550 2.328 1 0 KEAFHM O=C1C[C@H](c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S(=O)(=O)[N-]1 ZINC000028977386 561987113 /nfs/dbraw/zinc/98/71/13/561987113.db2.gz SOFZQTIPQJHWJM-ZWKOTPCHSA-N -1 3 530.550 2.328 1 0 KEAFHM O=C1C[C@H](c2ccc(C[C@@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C3=NCCN3)cc2)S(=O)(=O)[N-]1 ZINC000028977394 561987207 /nfs/dbraw/zinc/98/72/07/561987207.db2.gz SOFZQTIPQJHWJM-QZTJIDSGSA-N -1 3 530.550 2.328 1 0 KEAFHM CS(=O)(=O)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000029039579 561990113 /nfs/dbraw/zinc/99/01/13/561990113.db2.gz UVCVQGLBIJRFPT-DEIHTGSNSA-N -1 3 712.745 2.112 1 0 KEAFHM CS(=O)(=O)Oc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000029039579 561990111 /nfs/dbraw/zinc/99/01/11/561990111.db2.gz UVCVQGLBIJRFPT-DEIHTGSNSA-N -1 3 712.745 2.112 1 0 KEAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[n-]n2)c1)c1cc(=O)cc(C(=O)N2COC[C@@H]2c2ccccc2)o1 ZINC000029039586 561990108 /nfs/dbraw/zinc/99/01/08/561990108.db2.gz VVYIBMDIDAIBLH-HFASVGIHSA-N -1 3 635.637 2.332 1 0 KEAFHM O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nnn[n-]2)c1)c1cc(=O)cc(C(=O)N2COC[C@@H]2c2ccccc2)o1 ZINC000029039586 561990106 /nfs/dbraw/zinc/99/01/06/561990106.db2.gz VVYIBMDIDAIBLH-HFASVGIHSA-N -1 3 635.637 2.332 1 0 KEAFHM CC(C)=Cc1nn(CCC(C)C)c([O-])c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029047821 561993278 /nfs/dbraw/zinc/99/32/78/561993278.db2.gz IDHBGABCBBMSGD-UHFFFAOYSA-N -1 3 509.610 2.351 1 0 KEAFHM CC(C)CCn1nc(C2=CCCC2)c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1[O-] ZINC000029047830 561993272 /nfs/dbraw/zinc/99/32/72/561993272.db2.gz FJGJJDGWPZTFQM-UHFFFAOYSA-N -1 3 521.621 2.495 1 0 KEAFHM CC(C)CCn1cc(Br)c([O-])c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c1=O ZINC000029053748 561994713 /nfs/dbraw/zinc/99/47/13/561994713.db2.gz HHVBXYOPXVQGOU-UHFFFAOYSA-N -1 3 533.426 2.295 1 0 KEAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)C(F)(F)F)c1 ZINC000029128086 562000453 /nfs/dbraw/zinc/00/04/53/562000453.db2.gz NXYYEPQVIOGWEH-WZFFGLSISA-N -1 3 707.747 2.322 1 0 KEAFHM CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(OCC(=O)N4CCNC4)ccc3N2)c1=O ZINC000029128383 562000796 /nfs/dbraw/zinc/00/07/96/562000796.db2.gz QGKHAMASPRFXAJ-UHFFFAOYSA-N -1 3 572.669 2.053 1 0 KEAFHM CC(C)CCn1nc(-c2cccs2)c(=O)c(C2=NS(=O)(=O)c3cc(OCC(=O)N4CCNC4)ccc3N2)c1[O-] ZINC000029128383 562000795 /nfs/dbraw/zinc/00/07/95/562000795.db2.gz QGKHAMASPRFXAJ-UHFFFAOYSA-N -1 3 572.669 2.053 1 0 KEAFHM O=C(c1ccc([O-])cc1OC[C@@H](O)CN1CCC2(Cc3cc(Cl)ccc3O2)CC1)N1C[C@H](O)CO1 ZINC000029133880 562003840 /nfs/dbraw/zinc/00/38/40/562003840.db2.gz HQINFIWNVUIGOE-PMACEKPBSA-N -1 3 504.967 2.003 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000029404603 562020406 /nfs/dbraw/zinc/02/04/06/562020406.db2.gz DMOXUYVVXRBDAT-RFCCKVQESA-N -1 3 655.793 2.199 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])[C@@H](C)CC)C(=O)[O-] ZINC000029404609 562020398 /nfs/dbraw/zinc/02/03/98/562020398.db2.gz RYVLFDOEPKQVKI-OXXJQDOLSA-N -1 3 655.793 2.199 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000029404884 562020434 /nfs/dbraw/zinc/02/04/34/562020434.db2.gz DMOXUYVVXRBDAT-MKZKMFSTSA-N -1 3 655.793 2.199 1 0 KEAFHM CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000029405392 562020589 /nfs/dbraw/zinc/02/05/89/562020589.db2.gz MDQXFUZZGVWZBP-SDHOMARFSA-N -1 3 556.660 2.243 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000029405941 562020664 /nfs/dbraw/zinc/02/06/64/562020664.db2.gz QPJLKYBUIIDXMX-SLUOTGAWSA-N -1 3 705.809 2.101 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCCC(=O)[O-] ZINC000029406637 562020845 /nfs/dbraw/zinc/02/08/45/562020845.db2.gz DWEQQGAXHDFZLF-GCIMQLSOSA-N -1 3 655.793 2.345 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000029407374 562020934 /nfs/dbraw/zinc/02/09/34/562020934.db2.gz HJSHHKYBJGLKED-HCFKQQSISA-N -1 3 689.810 2.396 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408004 562021088 /nfs/dbraw/zinc/02/10/88/562021088.db2.gz ILTFJUYVSCEHJL-DNXSXMSISA-N -1 3 666.776 2.044 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCC[NH3+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029408501 562021282 /nfs/dbraw/zinc/02/12/82/562021282.db2.gz FIWBRHJOEVKTAF-DNXSXMSISA-N -1 3 666.776 2.044 1 0 KEAFHM C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OCC(F)(F)C(F)(F)F)cc3)CC2)NC(=O)[N-]C1=O ZINC000034608580 562039156 /nfs/dbraw/zinc/03/91/56/562039156.db2.gz FZWJDQVSTLXMHL-QGZVFWFLSA-N -1 3 515.457 2.034 1 0 KEAFHM O=c1[n-]c(=O)n([C@H]2C[C@@H]3O[P@@](=O)(OCc4ccccc4)OC[C@H]3O2)cc1I ZINC000034809592 562043595 /nfs/dbraw/zinc/04/35/95/562043595.db2.gz NGBTVJVZNZFPLC-ZOBIECKZSA-N -1 3 506.189 2.169 1 0 KEAFHM O=c1[n-]c(=O)n([C@H]2C[C@@H]3O[P@](=O)(OCc4ccccc4)OC[C@H]3O2)cc1I ZINC000034809593 562043554 /nfs/dbraw/zinc/04/35/54/562043554.db2.gz NGBTVJVZNZFPLC-YYUYGMQKSA-N -1 3 506.189 2.169 1 0 KEAFHM O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CC(=O)[N-]C2=O)CC1 ZINC000036177855 562049571 /nfs/dbraw/zinc/04/95/71/562049571.db2.gz YDZHWPQHXAXFIG-QFIPXVFZSA-N -1 3 542.518 2.485 1 0 KEAFHM CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@@H](CCSC(=O)CN)SC(=O)CN ZINC000036757838 562061337 /nfs/dbraw/zinc/06/13/37/562061337.db2.gz DXTVDLQHHFQIOS-VQTJNVASSA-N -1 3 584.786 2.174 1 0 KEAFHM CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@@H](CCSC(=O)CN)SC(=O)CN ZINC000036757839 562061392 /nfs/dbraw/zinc/06/13/92/562061392.db2.gz DXTVDLQHHFQIOS-PMACEKPBSA-N -1 3 584.786 2.174 1 0 KEAFHM CN(CCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@H](CCSC(=O)CN)SC(=O)CN ZINC000036757840 562061383 /nfs/dbraw/zinc/06/13/83/562061383.db2.gz DXTVDLQHHFQIOS-WOJBJXKFSA-N -1 3 584.786 2.174 1 0 KEAFHM CN(CCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)C(=O)CCCC[C@H](CCSC(=O)CN)SC(=O)CN ZINC000036757841 562061357 /nfs/dbraw/zinc/06/13/57/562061357.db2.gz DXTVDLQHHFQIOS-UXHICEINSA-N -1 3 584.786 2.174 1 0 KEAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCCN21 ZINC000040424540 562076402 /nfs/dbraw/zinc/07/64/02/562076402.db2.gz OCQGEVFPTYSQCK-OAHLLOKOSA-N -1 3 511.626 2.041 1 0 KEAFHM CCCC1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(NC(=O)CCC(=O)[O-])cc2)S(=O)(=O)N1C ZINC000040877862 562082278 /nfs/dbraw/zinc/08/22/78/562082278.db2.gz SPIAZEMCTDVJBV-FUHWJXTLSA-N -1 3 515.610 2.049 1 0 KEAFHM CCCC1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(NC(=O)CCC(=O)[O-])cc2)S(=O)(=O)N1C ZINC000040877865 562082291 /nfs/dbraw/zinc/08/22/91/562082291.db2.gz SPIAZEMCTDVJBV-WMZOPIPTSA-N -1 3 515.610 2.049 1 0 KEAFHM CS(=O)(=O)[N-]c1cc(Nc2nccc(Nc3c4c(ccc3Cl)OCO4)n2)cc(S(N)(=O)=O)c1 ZINC000040975344 562087190 /nfs/dbraw/zinc/08/71/90/562087190.db2.gz VBRHQHDVIDGQES-UHFFFAOYSA-N -1 3 512.957 2.365 1 0 KEAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@H]2CCCCN21 ZINC000040976493 562087215 /nfs/dbraw/zinc/08/72/15/562087215.db2.gz BQPZAFXWOOYNCK-INIZCTEOSA-N -1 3 525.653 2.431 1 0 KEAFHM O=C([N-]OCCO)c1c2n(c(=O)c(F)c1Nc1ccc(I)cc1F)CCCC2 ZINC000043205684 562647037 /nfs/dbraw/zinc/64/70/37/562647037.db2.gz QTVGQVDAZZDRJQ-UHFFFAOYSA-N -1 3 505.259 2.465 1 0 KEAFHM CCCN(CCC)[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000043323014 562647763 /nfs/dbraw/zinc/64/77/63/562647763.db2.gz MFGAPSXDUDWPSX-AWCRTANDSA-N -1 3 639.794 2.001 1 0 KEAFHM CC(=O)O[C@H]1[C@H](Oc2cc([O-])c3c(c2)[C@@H](C(C)=O)c2cc(C)cc(O)c2C3=O)O[C@@H](C)[C@@H](O)[C@@H]1OC(C)=O ZINC000044388199 562656316 /nfs/dbraw/zinc/65/63/16/562656316.db2.gz YCSCGCFLJRBNIA-ZIEFJPHMSA-N -1 3 528.510 2.019 1 0 KEAFHM CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H](C)CC)[C@@H](C)CC ZINC000044418923 562657387 /nfs/dbraw/zinc/65/73/87/562657387.db2.gz ZYVVXIHSTYIMGL-GSLJADNHSA-N -1 3 504.672 2.234 1 0 KEAFHM NS(=O)(=O)NCCCC[C@H]([N-]S(=O)(=O)Cc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000044419091 562657426 /nfs/dbraw/zinc/65/74/26/562657426.db2.gz MKCHJUTTYARUOA-IBGZPJMESA-N -1 3 537.689 2.200 1 0 KEAFHM CC(C)CCn1nc(N(C)C(C)(C)C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000044430837 562657703 /nfs/dbraw/zinc/65/77/03/562657703.db2.gz MDDWDLDEOUMINN-UHFFFAOYSA-N -1 3 540.668 2.162 1 0 KEAFHM CC(C)CCn1nc(N2CCCC[C@H]2C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000044431391 562657822 /nfs/dbraw/zinc/65/78/22/562657822.db2.gz VITOZSFAXWNJSX-OAHLLOKOSA-N -1 3 552.679 2.306 1 0 KEAFHM CC(C)CCn1nc(N2CCCC[C@@H]2C)c(O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3[N-]2)c1=O ZINC000044431394 562657820 /nfs/dbraw/zinc/65/78/20/562657820.db2.gz VITOZSFAXWNJSX-HNNXBMFYSA-N -1 3 552.679 2.306 1 0 KEAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@@]2(C)CCCN12 ZINC000049563548 562664880 /nfs/dbraw/zinc/66/48/80/562664880.db2.gz ACOGLHDMMGUBOE-JOCHJYFZSA-N -1 3 525.653 2.431 1 0 KEAFHM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)N(CC1CC1)CC1CC1)C(=O)[O-] ZINC000049599672 562664988 /nfs/dbraw/zinc/66/49/88/562664988.db2.gz OLUMCBRFEUXDFQ-CHQNGUEUSA-N -1 3 663.816 2.001 1 0 KEAFHM CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc(=O)c3cc(Cl)ccc3[n-]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1 ZINC000049762041 562676281 /nfs/dbraw/zinc/67/62/81/562676281.db2.gz NFTHBHJSBBKFKQ-ADLFWFRXSA-N -1 3 571.103 2.411 1 0 KEAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@H]3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000049777671 562680373 /nfs/dbraw/zinc/68/03/73/562680373.db2.gz VVJGOBZVAYNTLT-ZDWTUXFCSA-N -1 3 562.601 2.110 1 0 KEAFHM CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)c2cccc([O-])c2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000049802189 562685561 /nfs/dbraw/zinc/68/55/61/562685561.db2.gz IJYZBPSLQQNSPX-LFGITCQGSA-N -1 3 701.887 2.405 1 0 KEAFHM CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)c2cccc([O-])c2)CCCCC1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000049802190 562685572 /nfs/dbraw/zinc/68/55/72/562685572.db2.gz IJYZBPSLQQNSPX-JTUVPFNSSA-N -1 3 701.887 2.405 1 0 KEAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](CCSC)C(=O)OCCCn3cc(F)c(=O)[n-]c3=O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000049833438 562687789 /nfs/dbraw/zinc/68/77/89/562687789.db2.gz NVLGWXFELYLPDL-FKPRCFIBSA-N -1 3 701.726 2.448 1 0 KEAFHM CN(C)CC(=O)N1CCC([N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049881783 562691139 /nfs/dbraw/zinc/69/11/39/562691139.db2.gz NVMIMPZDKGYUQC-UHFFFAOYSA-N -1 3 533.594 2.369 1 0 KEAFHM COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](C(=O)OCCCn3cc(F)c(=O)[n-]c3=O)C(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000049899596 562693286 /nfs/dbraw/zinc/69/32/86/562693286.db2.gz NBWRGRDNQNBKHG-CMASOGKFSA-N -1 3 669.659 2.351 1 0 KEAFHM CN(c1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCCN3N(CCC(C)(C)C)C1=O)[N-]2)S(C)(=O)=O ZINC000053182677 562696406 /nfs/dbraw/zinc/69/64/06/562696406.db2.gz LKFUDBIQCHYGLB-MRXNPFEDSA-N -1 3 525.653 2.065 1 0 KEAFHM CN(c1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCCN3N(CCC(C)(C)C)C1=O)[N-]2)S(C)(=O)=O ZINC000053182678 562696435 /nfs/dbraw/zinc/69/64/35/562696435.db2.gz LKFUDBIQCHYGLB-INIZCTEOSA-N -1 3 525.653 2.065 1 0 KEAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3nccs3)C1=O)[N-]2 ZINC000053224417 562696532 /nfs/dbraw/zinc/69/65/32/562696532.db2.gz NLQOQBXDHVDLDL-SYXFDHTFSA-N -1 3 549.656 2.297 1 0 KEAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@@H]3N(Cc3ccc(F)cn3)C1=O)[N-]2 ZINC000053685077 562697687 /nfs/dbraw/zinc/69/76/87/562697687.db2.gz MRMASCFDRANONM-WBVHZDCISA-N -1 3 535.579 2.128 1 0 KEAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCCCN3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000055749959 562697809 /nfs/dbraw/zinc/69/78/09/562697809.db2.gz UWHLIQKODYRVHR-SFHVURJKSA-N -1 3 549.606 2.334 1 0 KEAFHM COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCc1cn(-c3cc(O)c4[n-]cc(O)c(=O)c4c3O)cn1)=NO2 ZINC000058487242 562698115 /nfs/dbraw/zinc/69/81/15/562698115.db2.gz ZWKWCDKTCUKSQC-LADGPHEKSA-N -1 3 667.267 2.323 1 0 KEAFHM CN1CCC[C@@H]1C(=O)NC/C=C/C1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CSc3ccc4ccccc4c3)[C@H]2SC1 ZINC000058487295 562698138 /nfs/dbraw/zinc/69/81/38/562698138.db2.gz WRNMZKLXTCINBL-XSMDMTSLSA-N -1 3 566.705 2.437 1 0 KEAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@]2(C)CCCN12 ZINC000058549995 562699247 /nfs/dbraw/zinc/69/92/47/562699247.db2.gz ACOGLHDMMGUBOE-QFIPXVFZSA-N -1 3 525.653 2.431 1 0 KEAFHM CC(C)(C)CCN1C(=O)C(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)[C@H]2CCCCN21 ZINC000058549998 562699215 /nfs/dbraw/zinc/69/92/15/562699215.db2.gz BQPZAFXWOOYNCK-MRXNPFEDSA-N -1 3 525.653 2.431 1 0 KEAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCCCN3N(Cc3ccc(F)cc3)C1=O)[N-]2 ZINC000058550075 562699223 /nfs/dbraw/zinc/69/92/23/562699223.db2.gz UWHLIQKODYRVHR-GOSISDBHSA-N -1 3 549.606 2.334 1 0 KEAFHM CCN[C@@H]1CN(c2nc([N-]c3nc(SC)cc(-c4cc(OC)c(OC)c(OC)c4)n3)nc(N3CCO[C@H](NCC)C3)n2)CCO1 ZINC000058581790 562699860 /nfs/dbraw/zinc/69/98/60/562699860.db2.gz 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biogenic,in-vitro KEAFHM COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c([O-])c(C(=O)CN3Cc4ccccc4C3=O)c3c(c2c1)CC[C@@H]1CCC[C@@H]31 ZINC000085592480 291745461 /nfs/dbraw/zinc/74/54/61/291745461.db2.gz LIGHMVXNWDBIKT-YFEUYWGJSA-N -1 3 619.667 2.401 1 0 biogenic,in-vitro KEAFHM COc1cc2cc(C3CCCC3)c(C(=O)CN3Cc4ccccc4C3=O)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592481 291745239 /nfs/dbraw/zinc/74/52/39/291745239.db2.gz QKPQYXLRRGLOAR-AKJSRMPASA-N -1 3 593.629 2.229 1 0 biogenic,in-vitro KEAFHM COc1cc2cc(C3CCCC3)c(C(=O)CCC(=O)c3cc[nH]c3)c([O-])c2c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592484 291745249 /nfs/dbraw/zinc/74/52/49/291745249.db2.gz IGISJCSEXSKTRG-DTHWWUIMSA-N -1 3 568.599 2.350 1 0 biogenic,in-vitro KEAFHM COc1cc2cc(C)c(C(C)=O)c([O-])c2c(O[C@H]2O[C@H]([C@H](O)CCc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000085592550 291745447 /nfs/dbraw/zinc/74/54/47/291745447.db2.gz JJHIQGRFTSGMAU-JHJQQDDSSA-N -1 3 512.555 2.245 1 0 biogenic,in-vitro KEAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc([O-])c-3c2=O)O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1 ZINC000085595274 560064063 /nfs/dbraw/zinc/06/40/63/560064063.db2.gz VPVZQYXYTVOOSR-MRCLHDKGSA-N -1 3 510.543 2.391 1 0 biogenic,in-vitro KEAFHM C/C=C(/C)C(=O)O[C@@H]1Cc2c([O-])c3c(=O)cc(CO)oc3cc2O[C@@]1(C)[C@H](CO)Cc1ccc(N)nc1 ZINC000085595274 560064062 /nfs/dbraw/zinc/06/40/62/560064062.db2.gz VPVZQYXYTVOOSR-MRCLHDKGSA-N -1 3 510.543 2.391 1 0 biogenic,in-vitro KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@H]1Cc2c3ccccc3[nH]c2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])C1=O ZINC000095537350 562754346 /nfs/dbraw/zinc/75/43/46/562754346.db2.gz QDRSFSCJGCLRQY-JEJWZYELSA-N -1 3 795.938 2.297 1 0 KEAFHM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(-c2n[n-]c(=S)n2C)c1 ZINC000095538503 562754885 /nfs/dbraw/zinc/75/48/85/562754885.db2.gz ZAQOXRZCFDXTCQ-ZZEHLIAYSA-N -1 3 817.970 2.012 1 0 KEAFHM 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CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC1CCCCCC1 ZINC000095558976 562762583 /nfs/dbraw/zinc/76/25/83/562762583.db2.gz MXFNWBOYWYHGDL-FVDXQBIXSA-N -1 3 752.958 2.257 1 0 KEAFHM CC[C@H](C)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC1CCCCCC1 ZINC000095558976 562762582 /nfs/dbraw/zinc/76/25/82/562762582.db2.gz MXFNWBOYWYHGDL-FVDXQBIXSA-N -1 3 752.958 2.257 1 0 KEAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000095572735 562769495 /nfs/dbraw/zinc/76/94/95/562769495.db2.gz ALBAUCOZFCGPKT-BHCYACPOSA-N -1 3 563.475 2.249 1 0 KEAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC1CCOCC1 ZINC000095576294 562770559 /nfs/dbraw/zinc/77/05/59/562770559.db2.gz GTRLZDWIXZKLGN-AIUPGMGYSA-N -1 3 607.528 2.381 1 0 KEAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21)C(=O)OC1CCOCC1 ZINC000095576295 562770582 /nfs/dbraw/zinc/77/05/82/562770582.db2.gz GTRLZDWIXZKLGN-LKNNYRBZSA-N -1 3 607.528 2.381 1 0 KEAFHM CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000095576923 562770800 /nfs/dbraw/zinc/77/08/00/562770800.db2.gz MQBGVILUUXJFCV-APZJAICJSA-N -1 3 551.464 2.222 1 0 KEAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1 ZINC000095579692 562771599 /nfs/dbraw/zinc/77/15/99/562771599.db2.gz RUOKHCYCQHBUCF-CLWLEULVSA-N -1 3 555.496 2.382 1 0 KEAFHM C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OC1CCCCC1 ZINC000095579693 562771615 /nfs/dbraw/zinc/77/16/15/562771615.db2.gz RUOKHCYCQHBUCF-KBPFRYIPSA-N -1 3 555.496 2.382 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)C[C@H](N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)[O-] ZINC000095593751 562776318 /nfs/dbraw/zinc/77/63/18/562776318.db2.gz RNPVOKZSNTUHKP-BICCYDODSA-N -1 3 740.851 2.294 1 0 KEAFHM CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)C[C@H](N)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)[O-] ZINC000095593752 562776327 /nfs/dbraw/zinc/77/63/27/562776327.db2.gz RNPVOKZSNTUHKP-MFEYKCRGSA-N -1 3 740.851 2.294 1 0 KEAFHM CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1cccc2cccnc21)[N-]S(C)(=O)=O ZINC000095607882 562783217 /nfs/dbraw/zinc/78/32/17/562783217.db2.gz QDNTXUZUWFKCPF-HAYFFOTOSA-N -1 3 745.990 2.125 1 0 KEAFHM Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS(=O)(=O)c2ccc(Cl)cc2)[N-]S(C)(=O)=O)CSC1(C)C ZINC000095615025 562786990 /nfs/dbraw/zinc/78/69/90/562786990.db2.gz PAOJVONJUSCBHR-RRGQHJHPSA-N -1 3 765.376 2.425 1 0 KEAFHM Cc1ccc(CS(=O)(=O)C[C@@H]([N-]S(C)(=O)=O)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCc2ccccc2C)cc1 ZINC000095615864 562787606 /nfs/dbraw/zinc/78/76/06/562787606.db2.gz IAAWGVBNUIPISA-MLMSKLGMSA-N -1 3 758.985 2.221 1 0 KEAFHM Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CS(=O)(=O)c2ccc3ccccc3n2)[N-]S(C)(=O)=O)CSC1(C)C ZINC000095615886 562787594 /nfs/dbraw/zinc/78/75/94/562787594.db2.gz ONJQNJLZZKXDEO-NTQAFHMMSA-N -1 3 781.979 2.320 1 0 KEAFHM COc1c(O[C@H]2O[C@@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc([O-])c-2c1=O ZINC000095911907 565180617 /nfs/dbraw/zinc/18/06/17/565180617.db2.gz UOZVWIWAQMZYKF-VLKHUPQPSA-N -1 3 608.552 2.028 1 0 biogenic,in-vitro KEAFHM COc1c(O[C@H]2O[C@@H](COC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@@H](O)[C@@H]2O)cc2oc(-c3ccc(O)cc3)cc([O-])c-2c1=O ZINC000095911908 565180602 /nfs/dbraw/zinc/18/06/02/565180602.db2.gz UOZVWIWAQMZYKF-RIQBPDFUSA-N -1 3 608.552 2.028 1 0 biogenic,in-vitro KEAFHM COc1cc(C(=O)O[C@H]2[C@H](OC[C@]3(C)CCC[C@@]4(C)C5=C(CC[C@H]34)[C@H](O)C3=C(C)C(=O)O[C@@H]3C5)O[C@H](CO)[C@@H](O)[C@@H]2O)cc(OC)c1[O-] ZINC000095914326 291744909 /nfs/dbraw/zinc/74/49/09/291744909.db2.gz SKMXIFVDKPBRPB-WPUXDBAJSA-N -1 3 674.740 2.300 1 0 biogenic,in-vitro KEAFHM CC(C)C[C@@H]([N-]S(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)C(O)(c1ccccc1)c1ccccc1 ZINC000096172722 562791355 /nfs/dbraw/zinc/79/13/55/562791355.db2.gz AOWQVTANJSJDTM-HSZRJFAPSA-N -1 3 515.632 2.171 1 0 KEAFHM O=C([N-]S(=O)(=O)c1ccc(F)cc1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O ZINC000096173304 562791424 /nfs/dbraw/zinc/79/14/24/562791424.db2.gz POPLCUBHJSPRME-GYHUNEDQSA-N -1 3 542.585 2.023 1 0 KEAFHM Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)[O-])C(C)C)CC1=O ZINC000096270505 562793247 /nfs/dbraw/zinc/79/32/47/562793247.db2.gz BYMUMVOKBZDVAY-ONTIZHBOSA-N -1 3 522.662 2.139 1 0 KEAFHM COc1ccc(COc2ccc(OC3CCN(S(=O)(=O)C[C@@]4(C)NC(=O)[N-]C4=O)CC3)cc2)cc1 ZINC000096273622 562794594 /nfs/dbraw/zinc/79/45/94/562794594.db2.gz KOMMTFBIYYINQN-XMMPIXPASA-N -1 3 503.577 2.045 1 0 KEAFHM COc1cc(C)cc2c1C(=O)c1c([O-])cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1[C@@H]2OC(C)=O ZINC000096900497 562796909 /nfs/dbraw/zinc/79/69/09/562796909.db2.gz CFSHBXQGPCBMQX-NFRRGPOKSA-N -1 3 558.536 2.254 1 0 KEAFHM COc1cc(C)cc2c1C(=O)c1c([O-])cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1[C@H]2OC(C)=O ZINC000096900498 562796914 /nfs/dbraw/zinc/79/69/14/562796914.db2.gz CFSHBXQGPCBMQX-KDYSBMAQSA-N -1 3 558.536 2.254 1 0 KEAFHM COc1ccc(C[C@H]2C(=S)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4[O-])C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1 ZINC000096902421 562797391 /nfs/dbraw/zinc/79/73/91/562797391.db2.gz CBILULLNOAGPMX-LZQLRFBTSA-N -1 3 772.925 2.344 1 0 KEAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@@H]3N(Cc3ccc(F)cn3)C1=O)[N-]2 ZINC000100083954 562806764 /nfs/dbraw/zinc/80/67/64/562806764.db2.gz MRMASCFDRANONM-RDJZCZTQSA-N -1 3 535.579 2.128 1 0 KEAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3CCC[C@H]3N(Cc3ccc(F)cn3)C1=O)[N-]2 ZINC000100083958 562806749 /nfs/dbraw/zinc/80/67/49/562806749.db2.gz MRMASCFDRANONM-NVXWUHKLSA-N -1 3 535.579 2.128 1 0 KEAFHM CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@H]3CCC[C@H]3N(Cc3ccc(F)cn3)C1=O)[N-]2 ZINC000100083960 562806759 /nfs/dbraw/zinc/80/67/59/562806759.db2.gz MRMASCFDRANONM-DOTOQJQBSA-N -1 3 535.579 2.128 1 0 KEAFHM CC(C)CCn1c(=O)c(=C2[N-]S(=O)(=O)c3cc(NS(=O)(=O)C4CC4)ccc3N2)c(=O)c2cccn21 ZINC000100424707 562807012 /nfs/dbraw/zinc/80/70/12/562807012.db2.gz PKDHYLKVSMYIBX-UHFFFAOYSA-N -1 3 519.605 2.318 1 0 KEAFHM CC(C)(C)CCn1c(=O)c(=C2[N-]S(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(=O)c2cccn21 ZINC000100424714 562806966 /nfs/dbraw/zinc/80/69/66/562806966.db2.gz FCKKBGLFVWWSIL-UHFFFAOYSA-N -1 3 507.594 2.175 1 0 KEAFHM CN(c1ccc2c(c1)S(=O)(=O)[N-]C(=c1c(=O)c3cccn3n(CCC(C)(C)C)c1=O)N2)S(C)(=O)=O ZINC000100424719 562806996 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CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3N(Cc3ccco3)C1=O)[N-]2 ZINC000101995069 562812477 /nfs/dbraw/zinc/81/24/77/562812477.db2.gz FMBMERGQQAFWQR-YNXJIDDESA-N -1 3 532.600 2.433 1 0 KEAFHM C[C@H](N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1 ZINC000103065171 562814165 /nfs/dbraw/zinc/81/41/65/562814165.db2.gz ALBAUCOZFCGPKT-HDCCZSHKSA-N -1 3 563.475 2.249 1 0 KEAFHM CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O)Oc1cccc2ccccc21 ZINC000103070779 562814203 /nfs/dbraw/zinc/81/42/03/562814203.db2.gz MQBGVILUUXJFCV-FIMOTVKQSA-N -1 3 551.464 2.222 1 0 KEAFHM COc1cc(CC2(Cc3cc(OC)c(OC)c(OC)c3)C(=O)[N-]C(=S)N=C2N)cc(OC)c1OC ZINC000103168706 562814712 /nfs/dbraw/zinc/81/47/12/562814712.db2.gz FBTRJWPVTGKGIK-UHFFFAOYSA-N -1 3 503.577 2.491 1 0 KEAFHM O=c1[n-]c(=O)n([C@H]2C[C@@H]3[C@@H](/C=C/[C@@H](O)COc4cccc(Cl)c4)[C@H](O)C[C@@H]3O2)cc1I ZINC000103231990 562818325 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CCCN(CCC)C(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1 ZINC000103234378 562818610 /nfs/dbraw/zinc/81/86/10/562818610.db2.gz JXUBAEXCUVJOIL-JYFHCDHNSA-N -1 3 587.637 2.423 1 0 KEAFHM CCCN(CCC)C(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1 ZINC000103234378 562818609 /nfs/dbraw/zinc/81/86/09/562818609.db2.gz JXUBAEXCUVJOIL-JYFHCDHNSA-N -1 3 587.637 2.423 1 0 KEAFHM CCCN(CCC)C(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1 ZINC000103235213 562818680 /nfs/dbraw/zinc/81/86/80/562818680.db2.gz JXUBAEXCUVJOIL-OZXSUGGESA-N -1 3 587.637 2.423 1 0 KEAFHM CCCN(CCC)C(=O)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)o1 ZINC000103235213 562818679 /nfs/dbraw/zinc/81/86/79/562818679.db2.gz JXUBAEXCUVJOIL-OZXSUGGESA-N -1 3 587.637 2.423 1 0 KEAFHM O=C(NCc1ccccc1)c1cc(=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)o1 ZINC000103235225 562818709 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ZINC000142736797 562834306 /nfs/dbraw/zinc/83/43/06/562834306.db2.gz QDGSBIRQNOGSOH-UHFFFAOYSA-N -1 3 503.607 2.108 1 0 KEAFHM Cc1cc(/C=C/C(=O)[O-])cnc1N1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1 ZINC000142739390 562834303 /nfs/dbraw/zinc/83/43/03/562834303.db2.gz NSGJXPYAUQEKJI-VOTSOKGWSA-N -1 3 501.591 2.189 1 0 KEAFHM CN1CC[C@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(=O)NCCc2ccc(-c4cnc(=O)[nH]c4)cc2)c([O-])c13 ZINC000147450209 562839364 /nfs/dbraw/zinc/83/93/64/562839364.db2.gz LDVUYNCUMGEBCI-HGLPBTONSA-N -1 3 528.609 2.097 1 0 KEAFHM CNC(=O)[C@@H]1CCCN1c1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(OC)n1 ZINC000147488134 562839392 /nfs/dbraw/zinc/83/93/92/562839392.db2.gz VXZYDTWAWCETNV-QRQLOZEOSA-N -1 3 546.636 2.378 1 0 KEAFHM COc1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000147496010 562839414 /nfs/dbraw/zinc/83/94/14/562839414.db2.gz ADLXAUUKZGQFIO-NXHRZFHOSA-N -1 3 532.609 2.117 1 0 KEAFHM COc1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000147496210 562839422 /nfs/dbraw/zinc/83/94/22/562839422.db2.gz ADLXAUUKZGQFIO-NJAFHUGGSA-N -1 3 532.609 2.117 1 0 KEAFHM CN(C)c1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000147497819 562839441 /nfs/dbraw/zinc/83/94/41/562839441.db2.gz UVWCIQDKSYVODO-QRQLOZEOSA-N -1 3 545.652 2.175 1 0 KEAFHM CN(C)c1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000147498036 562839454 /nfs/dbraw/zinc/83/94/54/562839454.db2.gz UVWCIQDKSYVODO-NEWSRXKRSA-N -1 3 545.652 2.175 1 0 KEAFHM Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594220 562846512 /nfs/dbraw/zinc/84/65/12/562846512.db2.gz AQNITTPUYJMMSW-OYFGVDPJSA-N -1 3 633.669 2.356 1 0 KEAFHM Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1 ZINC000150594220 562846511 /nfs/dbraw/zinc/84/65/11/562846511.db2.gz AQNITTPUYJMMSW-OYFGVDPJSA-N -1 3 633.669 2.356 1 0 KEAFHM CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nn[n-]n3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1)S(C)(=O)=O ZINC000150594221 562846503 /nfs/dbraw/zinc/84/65/03/562846503.db2.gz DIOQDUQDOUKBBV-XTHXZNCLSA-N -1 3 725.788 2.169 1 0 KEAFHM CN(c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)Nc2cccc(-c3nnn[n-]3)c2)nc(C(=O)N2COC[C@@H]2c2ccccc2)c1)S(C)(=O)=O ZINC000150594221 562846502 /nfs/dbraw/zinc/84/65/02/562846502.db2.gz DIOQDUQDOUKBBV-XTHXZNCLSA-N -1 3 725.788 2.169 1 0 KEAFHM O=C([C@H](Cc1ccc(OS(=O)(=O)c2ccccn2)cc1)[N-]S(=O)(=O)c1ccccn1)N1CCN(c2ccccc2)CC1 ZINC000169303769 562853252 /nfs/dbraw/zinc/85/32/52/562853252.db2.gz VBALBAKYESAZEX-SANMLTNESA-N -1 3 607.714 2.483 1 0 KEAFHM CCN[C@H]1CN(c2nc([N-]c3nc(SC)cc(-c4cc(OC)c(OC)c(OC)c4)n3)nc(N3CCO[C@@H](NCC)C3)n2)CCO1 ZINC000169356949 562863882 /nfs/dbraw/zinc/86/38/82/562863882.db2.gz GWQBLLMEXHVBBQ-DHIUTWEWSA-N -1 3 642.787 2.364 1 0 KEAFHM COc1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@H]2C[C@H]2c2ccccc2)C3(C)C)nc(N2CCC[C@H]2C(N)=O)n1 ZINC000169694379 562865262 /nfs/dbraw/zinc/86/52/62/562865262.db2.gz ADLXAUUKZGQFIO-SZMVWBNQSA-N -1 3 532.609 2.117 1 0 KEAFHM O=C([O-])c1cccc(NC(=O)[C@@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)c1 ZINC000169694469 562865281 /nfs/dbraw/zinc/86/52/81/562865281.db2.gz VKKQSVVXVBSGNM-ZVGNBHFBSA-N -1 3 504.539 2.088 1 0 KEAFHM O=C([O-])c1cccc(NC(=O)[C@H]2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)c1 ZINC000169694470 562865322 /nfs/dbraw/zinc/86/53/22/562865322.db2.gz VKKQSVVXVBSGNM-UGXHSJJWSA-N -1 3 504.539 2.088 1 0 KEAFHM O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc(-c2nn[n-]n2)cc1 ZINC000201534915 562873515 /nfs/dbraw/zinc/87/35/15/562873515.db2.gz DCSWPKKYPICTAU-QFIPXVFZSA-N -1 3 542.991 2.196 1 0 KEAFHM O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc(-c2nnn[n-]2)cc1 ZINC000201534915 562873514 /nfs/dbraw/zinc/87/35/14/562873514.db2.gz DCSWPKKYPICTAU-QFIPXVFZSA-N -1 3 542.991 2.196 1 0 KEAFHM CN1CCCN(c2ccc(C(=O)Nc3c(O[C@@H]4O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 ZINC000202335680 562873719 /nfs/dbraw/zinc/87/37/19/562873719.db2.gz GBLUBCSLYLIPET-KWONYSJQSA-N -1 3 690.537 2.306 1 0 KEAFHM CNC(=O)[C@@H]1CCCN1c1nc([N-]c2n[nH]c3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)nc(OC)n1 ZINC000204696322 562874549 /nfs/dbraw/zinc/87/45/49/562874549.db2.gz VXZYDTWAWCETNV-UHOSZYNNSA-N -1 3 546.636 2.378 1 0 KEAFHM CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)[O-])Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C ZINC000205765028 562875918 /nfs/dbraw/zinc/87/59/18/562875918.db2.gz HKGORXHRSOVEDA-UXFYTWOCSA-N -1 3 752.873 2.144 1 0 KEAFHM C[C@H](O)CN1C(=O)c2c3c(c([O-])c(=O)n2[C@@]12CC[C@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3 ZINC000222573185 562879878 /nfs/dbraw/zinc/87/98/78/562879878.db2.gz SUYSDXIXCVFTRC-UCVJIWRCSA-N -1 3 501.942 2.464 1 0 in-vitro KEAFHM CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299828971 562884672 /nfs/dbraw/zinc/88/46/72/562884672.db2.gz KHMZXANZCWOZCA-TZEHAJJTSA-N -1 3 777.968 2.157 1 0 KEAFHM CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000299828971 562884671 /nfs/dbraw/zinc/88/46/71/562884671.db2.gz KHMZXANZCWOZCA-TZEHAJJTSA-N -1 3 777.968 2.157 1 0 KEAFHM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCCC[C@@H]3CN(C)C)nc(-c3ccccc3)n2)CC1 ZINC000299829257 562884761 /nfs/dbraw/zinc/88/47/61/562884761.db2.gz LDIGNNRHWIXPNS-RPWUZVMVSA-N -1 3 609.728 2.328 1 0 KEAFHM CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cc(N3CCCC[C@H]3CN(C)C)nc(-c3ccccc3)n2)CC1 ZINC000299829260 562884785 /nfs/dbraw/zinc/88/47/85/562884785.db2.gz LDIGNNRHWIXPNS-ZEQRLZLVSA-N -1 3 609.728 2.328 1 0 KEAFHM NS(=O)(=O)c1ccc(CCNC2=NS(=O)(=O)c3cnccc3N2c2cc(Cl)ccc2[O-])cc1 ZINC000299832172 562885777 /nfs/dbraw/zinc/88/57/77/562885777.db2.gz LFRIKEDKVSTXNZ-UHFFFAOYSA-N -1 3 507.981 2.117 1 0 KEAFHM CO[N-]C(=O)[C@H](Cc1c[nH]c(C(C)(C)C)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc(C(C)(C)C)[nH]1 ZINC000299839054 562888056 /nfs/dbraw/zinc/88/80/56/562888056.db2.gz POKGGQDROJSUMM-HVCNVCAESA-N -1 3 619.771 2.212 1 0 KEAFHM CO[N-]C(=O)[C@H](Cc1cnc(C(C)(C)C)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(C(C)(C)C)n1 ZINC000299839054 562888055 /nfs/dbraw/zinc/88/80/55/562888055.db2.gz POKGGQDROJSUMM-HVCNVCAESA-N -1 3 619.771 2.212 1 0 KEAFHM CO[N-]C(=O)[C@H](Cc1c[nH]c(C(C)(C)C)n1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]c(C(C)(C)C)n1 ZINC000299839054 562888054 /nfs/dbraw/zinc/88/80/54/562888054.db2.gz POKGGQDROJSUMM-HVCNVCAESA-N -1 3 619.771 2.212 1 0 KEAFHM Cc1noc(C)c1S(=O)(=O)[N-]c1c(=O)c(=O)c1N1CCC(N(C)Cc2ccc(OC(F)F)cc2)CC1 ZINC000299852422 562890879 /nfs/dbraw/zinc/89/08/79/562890879.db2.gz RVTGZBBWVNMQTQ-UHFFFAOYSA-N -1 3 524.546 2.390 1 0 KEAFHM CCCc1nn(C)c2c1nc(-c1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1OCC)[n-]c2=O ZINC000299854749 562891460 /nfs/dbraw/zinc/89/14/60/562891460.db2.gz AJJROSUANNRIIH-UHFFFAOYSA-N -1 3 518.640 2.088 1 0 KEAFHM Nc1cc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])ccc1NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000299857925 562892359 /nfs/dbraw/zinc/89/23/59/562892359.db2.gz FTZXABLXAQZRNN-URXFXBBRSA-N -1 3 501.543 2.390 1 0 KEAFHM CCCCn1nnnc1[N-]C(=O)COc1ccc2c(c1)CCn1c(=O)nc(OC[C@@H]3COc4ccccc4O3)cc1-2 ZINC000653664712 562905953 /nfs/dbraw/zinc/90/59/53/562905953.db2.gz MNBCPCIEVKSQQJ-FQEVSTJZSA-N -1 3 559.583 2.489 1 0 KEAFHM CCCCn1nnnc1[N-]C(=O)COc1ccc2c(c1)CCn1c(=O)nc(OC[C@H]3COc4ccccc4O3)cc1-2 ZINC000653664713 562905940 /nfs/dbraw/zinc/90/59/40/562905940.db2.gz MNBCPCIEVKSQQJ-HXUWFJFHSA-N -1 3 559.583 2.489 1 0 KEAFHM CCCn1nnnc1[N-]C(=O)COc1ccc2c(c1)CCn1c(=O)nc(OC[C@@H]3COc4ccccc4O3)cc1-2 ZINC000653679922 562906335 /nfs/dbraw/zinc/90/63/35/562906335.db2.gz YPNWVGFGYNFLDF-IBGZPJMESA-N -1 3 545.556 2.099 1 0 KEAFHM CCCn1nnnc1[N-]C(=O)COc1ccc2c(c1)CCn1c(=O)nc(OC[C@H]3COc4ccccc4O3)cc1-2 ZINC000653679923 562906296 /nfs/dbraw/zinc/90/62/96/562906296.db2.gz YPNWVGFGYNFLDF-LJQANCHMSA-N -1 3 545.556 2.099 1 0 KEAFHM Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCN(C[C@H](N)C(=O)[O-])CC3)nc(N)n2)C(F)(F)F)n1 ZINC000653706014 562907770 /nfs/dbraw/zinc/90/77/70/562907770.db2.gz NKMCWZZMTDZCEY-OXJNMPFZSA-N -1 3 554.961 2.423 1 0 KEAFHM COc1c([N-]S(=O)(=O)CCCNC(CO)(CO)CO)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCCN2CCOCC2)c2ccccc12 ZINC000653729298 562909369 /nfs/dbraw/zinc/90/93/69/562909369.db2.gz FCLNIIIXXITBCL-UHFFFAOYSA-N -1 3 730.881 2.115 1 0 KEAFHM COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CCC(=O)NCCCCCCNC(=O)Cn1cc(F)c(=O)[n-]c1=O ZINC000653740482 562910146 /nfs/dbraw/zinc/91/01/46/562910146.db2.gz UVEUGIVVWJCONA-PBDPYEFFSA-N -1 3 752.749 2.490 1 0 KEAFHM O=S(=O)([N-]C[C@H]1O[C@H](O)[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)[C@@H](O)[C@@H]1O)c1cccc(Cl)c1Cl ZINC000653878462 562916695 /nfs/dbraw/zinc/91/66/95/562916695.db2.gz CMHAMQNLCYBPRB-JXIQEMPDSA-N -1 3 637.947 2.378 1 0 KEAFHM O=S(=O)([N-]C[C@H]1O[C@@H](O)[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)[C@@H](O)[C@@H]1O)c1cccc(Cl)c1Cl ZINC000653878463 562916655 /nfs/dbraw/zinc/91/66/55/562916655.db2.gz CMHAMQNLCYBPRB-YHBXUWTPSA-N -1 3 637.947 2.378 1 0 KEAFHM O=C(N[C@H]1[C@H](O)O[C@H](C[N-]S(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1cccc(-c2ccccc2)c1 ZINC000653912857 562917741 /nfs/dbraw/zinc/91/77/41/562917741.db2.gz IXEYHLHOLROZNK-BOLWVKMUSA-N -1 3 567.447 2.176 1 0 KEAFHM O=C(N[C@@H]1[C@@H](O)[C@H](O)[C@@H](C[N-]S(=O)(=O)c2cccc(Cl)c2Cl)O[C@@H]1O)c1cccc(-c2ccccc2)c1 ZINC000653912859 562917739 /nfs/dbraw/zinc/91/77/39/562917739.db2.gz IXEYHLHOLROZNK-LPVRMUPLSA-N -1 3 567.447 2.176 1 0 KEAFHM COc1ccc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(=O)(=O)c2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000015944088 561753483 /nfs/dbraw/zinc/75/34/83/561753483.db2.gz ISGBGEXMZGREQZ-UHFFFAOYSA-N -1 3 512.466 2.233 3 0 KEAFHM O=C(CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000038140295 562062820 /nfs/dbraw/zinc/06/28/20/562062820.db2.gz PMCAZOZJEDJBKO-UHFFFAOYSA-N -1 3 523.530 2.046 3 0 KEAFHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@H]2O3)cc1 ZINC000061922832 562703396 /nfs/dbraw/zinc/70/33/96/562703396.db2.gz UYFCGOQSYKFWAJ-XHYJFUKLSA-N -1 3 502.589 2.407 3 0 KEAFHM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)[O-])cc2)Oc2ccc(NS(C)(=O)=O)cc2C1=O ZINC000061947673 562704122 /nfs/dbraw/zinc/70/41/22/562704122.db2.gz XDTSRQOGLKWZRM-YGKZAACZSA-N -1 3 519.620 2.108 3 0 KEAFHM C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c([N-]S(C)(=O)=O)cccc2C1=O ZINC000061948284 562704191 /nfs/dbraw/zinc/70/41/91/562704191.db2.gz LOSHTFMJKXKCOQ-YGKZAACZSA-N -1 3 519.620 2.139 3 0 KEAFHM