smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=P([O-])([O-])N1CCN=C1NN=Cc1c2ccccc2c(C=NNC2=NCCN2P(=O)([O-])[O-])c2ccccc12 ZINC000001536108 561676883 /nfs/dbraw/zinc/67/68/83/561676883.db2.gz UMMMRTHJSJHQLD-BKHCZYBLSA-N -4 0 558.432 1.369 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000003807122 561682644 /nfs/dbraw/zinc/68/26/44/561682644.db2.gz CTVPMDSEKDRELN-RPWUZVMVSA-N -3 0 605.604 1.269 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000003807130 561682642 /nfs/dbraw/zinc/68/26/42/561682642.db2.gz MRZWOXPIKGTAMD-RPWUZVMVSA-N -3 0 619.631 1.577 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])c(F)c1 ZINC000003807145 561682665 /nfs/dbraw/zinc/68/26/65/561682665.db2.gz PIGKKMGHDBPLME-RPWUZVMVSA-N -3 0 637.621 1.716 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000003807152 561682609 /nfs/dbraw/zinc/68/26/09/561682609.db2.gz XKEXFUAHKWUPLX-PWBHZWRTSA-N -2 0 573.606 1.911 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CC[S@@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1 ZINC000003832381 561683651 /nfs/dbraw/zinc/68/36/51/561683651.db2.gz WXQNRMRCONOQIG-NHWBYDEVSA-N -2 0 580.602 1.213 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])c2nnn[n-]2)C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000003838426 561683820 /nfs/dbraw/zinc/68/38/20/561683820.db2.gz MRHTTZIPPWKMML-USZFVNFHSA-N -3 0 655.672 1.557 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000003839393 561683828 /nfs/dbraw/zinc/68/38/28/561683828.db2.gz DJBPYPCKXOFYII-USZFVNFHSA-N -3 0 631.642 1.756 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc4cc(O)c(O)cc4c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000003914212 561684457 /nfs/dbraw/zinc/68/44/57/561684457.db2.gz RYVKLZYLBDISFB-MLTDTWSRSA-N -2 0 670.682 1.042 1 30 KDEFRL CS(=O)(=O)c1ccc2nc([N-]S(=O)(=O)CC(=O)C3=S(=O)([O-])N=C4Sc5cc(S(C)(=O)=O)ccc5N4C3=O)sc2c1 ZINC000003923796 561686169 /nfs/dbraw/zinc/68/61/69/561686169.db2.gz RHPYEYHEMNWMAX-UHFFFAOYSA-N -2 0 664.768 1.453 1 30 KDEFRL Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN(c5ccccc5)C4=O)CS[C@H]23)cs1 ZINC000003929893 561687276 /nfs/dbraw/zinc/68/72/76/561687276.db2.gz CZPAHBKCAZZRQU-VGAAYPCBSA-N -2 0 540.583 1.006 1 30 KDEFRL C#CCONC(=O)O[C@H]1[C@@H](O)[C@H](Oc2ccc3c([O-])c(C(=O)[N-]OCC=C(C)C)c(=O)oc3c2C)OC(C)(C)[C@@H]1OC ZINC000003982720 561692653 /nfs/dbraw/zinc/69/26/53/561692653.db2.gz HTXAEGFXSUBFFR-PCEGQDSGSA-N -2 0 590.582 1.984 1 30 KDEFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)[O-] ZINC000003990015 561693367 /nfs/dbraw/zinc/69/33/67/561693367.db2.gz HXSAWUQKNZJUNW-PMACEKPBSA-N -3 0 503.448 1.986 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000004805289 561695433 /nfs/dbraw/zinc/69/54/33/561695433.db2.gz AZGRMFZGDXICGC-DQEYMECFSA-N -3 0 619.631 1.659 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000004806702 561695428 /nfs/dbraw/zinc/69/54/28/561695428.db2.gz XKEXFUAHKWUPLX-OYMMJLNRSA-N -2 0 573.606 1.911 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CC[S@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1 ZINC000004812183 561695473 /nfs/dbraw/zinc/69/54/73/561695473.db2.gz WXQNRMRCONOQIG-MGTZBNQESA-N -2 0 580.602 1.213 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)[N-]S(C)(=O)=O)C(=O)[O-])c(F)c1 ZINC000004812195 561695378 /nfs/dbraw/zinc/69/53/78/561695378.db2.gz HZGMFHCOLNGAEO-QFIPXVFZSA-N -2 0 585.614 1.358 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCC(=O)[N-]S(C)(=O)=O)C(=O)[O-])c(F)c1 ZINC000004812199 561695395 /nfs/dbraw/zinc/69/53/95/561695395.db2.gz QVNSUJYGSIEUON-QHCPKHFHSA-N -2 0 599.641 1.748 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCCC(=O)[N-]S(C)(=O)=O)C(=O)[O-])c(F)c1 ZINC000004812200 561695431 /nfs/dbraw/zinc/69/54/31/561695431.db2.gz QVNSUJYGSIEUON-HSZRJFAPSA-N -2 0 599.641 1.748 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCS(=O)(=O)[N-]C(C)=O)C(=O)[O-])c(F)c1 ZINC000004812208 561695449 /nfs/dbraw/zinc/69/54/49/561695449.db2.gz IWQOUTFXOKASCQ-HSZRJFAPSA-N -2 0 585.614 1.358 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)[N-]C(C)=O)C(=O)[O-])c(F)c1 ZINC000004812210 561695420 /nfs/dbraw/zinc/69/54/20/561695420.db2.gz BLWSJJILTQSUCR-DEOSSOPVSA-N -2 0 599.641 1.748 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC[S@@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1 ZINC000004812214 561695422 /nfs/dbraw/zinc/69/54/22/561695422.db2.gz YKWFBMGKRFNJQM-LLWFODQQSA-N -2 0 594.629 1.603 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC[S@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1 ZINC000004812220 561695467 /nfs/dbraw/zinc/69/54/67/561695467.db2.gz YKWFBMGKRFNJQM-XNKUMEMJSA-N -2 0 594.629 1.603 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC[S@@](=O)c2nc(=O)[nH][n-]2)C(=O)[O-])c(F)c1 ZINC000004812223 561695393 /nfs/dbraw/zinc/69/53/93/561695393.db2.gz QHFCCIPBELKNJQ-CUNRAOKOSA-N -2 0 609.640 1.501 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC[S@](=O)c2nc(=O)[nH][n-]2)C(=O)[O-])c(F)c1 ZINC000004812225 561695391 /nfs/dbraw/zinc/69/53/91/561695391.db2.gz QHFCCIPBELKNJQ-HBQNFUEHSA-N -2 0 609.640 1.501 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2nc(=O)[nH][n-]2)C(=O)[O-])c(F)c1 ZINC000004812229 561695459 /nfs/dbraw/zinc/69/54/59/561695459.db2.gz CQJVPMWQKZXCFV-QFIPXVFZSA-N -2 0 625.639 1.167 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCCC[S@@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1 ZINC000004812233 561695403 /nfs/dbraw/zinc/69/54/03/561695403.db2.gz LUEVROSCLILPJS-USAKBRNNSA-N -2 0 608.656 1.993 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@H](CCCC[S@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1 ZINC000004812238 561695409 /nfs/dbraw/zinc/69/54/09/561695409.db2.gz LUEVROSCLILPJS-FFXWJJBDSA-N -2 0 608.656 1.993 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3ccc4cc(O)c(O)cc4c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-] ZINC000009163265 561708903 /nfs/dbraw/zinc/70/89/03/561708903.db2.gz RYVKLZYLBDISFB-QGRQYUKRSA-N -2 0 670.682 1.042 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)Cc1ccccc1 ZINC000013553875 561718474 /nfs/dbraw/zinc/71/84/74/561718474.db2.gz LMMSGNBTRYCUQK-ROUUACIJSA-N -2 0 520.560 1.556 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)Cc1ccccc1 ZINC000013553876 561718475 /nfs/dbraw/zinc/71/84/75/561718475.db2.gz LMMSGNBTRYCUQK-MSOLQXFVSA-N -2 0 520.560 1.556 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1 ZINC000013553879 561718444 /nfs/dbraw/zinc/71/84/44/561718444.db2.gz FDCHPHSQGBKTRB-WMZOPIPTSA-N -2 0 506.533 1.481 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1 ZINC000013553880 561718473 /nfs/dbraw/zinc/71/84/73/561718473.db2.gz FDCHPHSQGBKTRB-FUHWJXTLSA-N -2 0 506.533 1.481 1 30 KDEFRL Cc1ccccc1[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)C(=O)N[C@H](C=O)CC(=O)[O-] ZINC000013553881 561718459 /nfs/dbraw/zinc/71/84/59/561718459.db2.gz JWXAIBXOVOQGPU-QFBILLFUSA-N -2 0 520.560 1.790 1 30 KDEFRL Cc1ccccc1[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)C(=O)N[C@H](C=O)CC(=O)[O-] ZINC000013553882 561718443 /nfs/dbraw/zinc/71/84/43/561718443.db2.gz JWXAIBXOVOQGPU-LPHOPBHVSA-N -2 0 520.560 1.790 1 30 KDEFRL Cc1cccc([C@@H](CCCCNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)C(=O)N[C@H](C=O)CC(=O)[O-])c1 ZINC000013553883 561718460 /nfs/dbraw/zinc/71/84/60/561718460.db2.gz QOSDZFKOUZZDSD-PKOBYXMFSA-N -2 0 520.560 1.790 1 30 KDEFRL Cc1cccc([C@H](CCCCNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)C(=O)N[C@H](C=O)CC(=O)[O-])c1 ZINC000013553884 561718470 /nfs/dbraw/zinc/71/84/70/561718470.db2.gz QOSDZFKOUZZDSD-HKUYNNGSSA-N -2 0 520.560 1.790 1 30 KDEFRL Cc1ccc([C@@H](CCCCNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)C(=O)N[C@H](C=O)CC(=O)[O-])cc1 ZINC000013553885 561718465 /nfs/dbraw/zinc/71/84/65/561718465.db2.gz NIHFWXNSALKYTF-PKOBYXMFSA-N -2 0 520.560 1.790 1 30 KDEFRL Cc1ccc([C@H](CCCCNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)C(=O)N[C@H](C=O)CC(=O)[O-])cc1 ZINC000013553886 561718543 /nfs/dbraw/zinc/71/85/43/561718543.db2.gz NIHFWXNSALKYTF-HKUYNNGSSA-N -2 0 520.560 1.790 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1cccs1 ZINC000013553887 561718597 /nfs/dbraw/zinc/71/85/97/561718597.db2.gz QDFWBTHASASXBN-ZFWWWQNUSA-N -2 0 512.562 1.543 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1cccs1 ZINC000013553888 561718601 /nfs/dbraw/zinc/71/86/01/561718601.db2.gz QDFWBTHASASXBN-DZGCQCFKSA-N -2 0 512.562 1.543 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccsc1 ZINC000013553889 561718555 /nfs/dbraw/zinc/71/85/55/561718555.db2.gz DOAJKJHZRMKAKQ-HOCLYGCPSA-N -2 0 512.562 1.543 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccsc1 ZINC000013553890 561718530 /nfs/dbraw/zinc/71/85/30/561718530.db2.gz DOAJKJHZRMKAKQ-GOEBONIOSA-N -2 0 512.562 1.543 1 30 KDEFRL CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)[O-])c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1 ZINC000013553902 561718549 /nfs/dbraw/zinc/71/85/49/561718549.db2.gz DOXHHNBSNRBIQZ-SWLSCSKDSA-N -2 0 512.562 1.673 1 30 KDEFRL CCC[C@H](C(=O)N[C@H](C=O)CC(=O)[O-])c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1 ZINC000013553903 561718540 /nfs/dbraw/zinc/71/85/40/561718540.db2.gz DOXHHNBSNRBIQZ-WFASDCNBSA-N -2 0 512.562 1.673 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1F ZINC000014947147 561744504 /nfs/dbraw/zinc/74/45/04/561744504.db2.gz CQGWQDICDOFQFE-YOEHRIQHSA-N -2 0 524.523 1.620 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1F ZINC000014947148 561744476 /nfs/dbraw/zinc/74/44/76/561744476.db2.gz CQGWQDICDOFQFE-WMLDXEAASA-N -2 0 524.523 1.620 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1cccc(F)c1 ZINC000014947149 561744444 /nfs/dbraw/zinc/74/44/44/561744444.db2.gz BOXKMSQKJLBTRA-WMZOPIPTSA-N -2 0 524.523 1.620 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1cccc(F)c1 ZINC000014947150 561744441 /nfs/dbraw/zinc/74/44/41/561744441.db2.gz BOXKMSQKJLBTRA-FUHWJXTLSA-N -2 0 524.523 1.620 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccc(F)cc1 ZINC000014947151 561744487 /nfs/dbraw/zinc/74/44/87/561744487.db2.gz ZTLQLBFWIILCGY-WMZOPIPTSA-N -2 0 524.523 1.620 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccc(F)cc1 ZINC000014947152 561744495 /nfs/dbraw/zinc/74/44/95/561744495.db2.gz ZTLQLBFWIILCGY-FUHWJXTLSA-N -2 0 524.523 1.620 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1cccc(-c2nc(=O)s[n-]2)c1)c1ccccc1 ZINC000014947159 561744468 /nfs/dbraw/zinc/74/44/68/561744468.db2.gz NREMGSBJJHGTQY-ICSRJNTNSA-N -2 0 546.627 1.889 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1cccc(-c2nc(=O)s[n-]2)c1)c1ccccc1 ZINC000014947160 561744458 /nfs/dbraw/zinc/74/44/58/561744458.db2.gz NREMGSBJJHGTQY-AZUAARDMSA-N -2 0 546.627 1.889 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1cccc(-c2nc(=O)o[n-]2)c1)c1ccccc1 ZINC000014947161 561744481 /nfs/dbraw/zinc/74/44/81/561744481.db2.gz LFZNRJIBQMYAOO-ICSRJNTNSA-N -2 0 530.559 1.833 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1cccc(-c2nc(=O)o[n-]2)c1)c1ccccc1 ZINC000014947162 561744448 /nfs/dbraw/zinc/74/44/48/561744448.db2.gz LFZNRJIBQMYAOO-AZUAARDMSA-N -2 0 530.559 1.833 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@H](c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1)c1ccccc1 ZINC000014947167 561744452 /nfs/dbraw/zinc/74/44/52/561744452.db2.gz XPLWFISGVIJBBV-NYHFZMIOSA-N -2 0 546.579 1.921 1 30 KDEFRL O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)[O-])c2)s1)c1ccccc1 ZINC000014947168 561744473 /nfs/dbraw/zinc/74/44/73/561744473.db2.gz XPLWFISGVIJBBV-OYHNWAKOSA-N -2 0 546.579 1.921 1 30 KDEFRL CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)([O-])[O-])cc1)NC(=O)c1ccc(C#N)cc1)C(=O)NCCCO ZINC000014973082 561751705 /nfs/dbraw/zinc/75/17/05/561751705.db2.gz UMTZXPTVHWTSQL-GOTSBHOMSA-N -2 0 560.544 1.400 1 30 KDEFRL Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nccc(N)n4)CS[C@@H]23)c(Cl)s1 ZINC000026189640 561773356 /nfs/dbraw/zinc/77/33/56/561773356.db2.gz GLGZDFCPGWUNSH-DZQDJFSFSA-N -2 0 575.079 1.108 1 30 KDEFRL Nc1nc(/C(=N/[O-])C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nccc(N)n4)CS[C@H]23)c(Cl)s1 ZINC000026189643 561773345 /nfs/dbraw/zinc/77/33/45/561773345.db2.gz GLGZDFCPGWUNSH-HFUACAHRSA-N -2 0 575.079 1.108 1 30 KDEFRL Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nccc(N)n4)CS[C@@H]23)c(Cl)s1 ZINC000026189647 561773277 /nfs/dbraw/zinc/77/32/77/561773277.db2.gz GLGZDFCPGWUNSH-VJNSGWFNSA-N -2 0 575.079 1.108 1 30 KDEFRL Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(SCSc4nccc(N)n4)CS[C@H]23)c(Cl)s1 ZINC000026189651 561773289 /nfs/dbraw/zinc/77/32/89/561773289.db2.gz GLGZDFCPGWUNSH-XBVMGIGJSA-N -2 0 575.079 1.108 1 30 KDEFRL C=C(CC[C@@]12CC[C@@](C(=O)[O-])(O1)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000026275999 561778317 /nfs/dbraw/zinc/77/83/17/561778317.db2.gz MVNWFYPUAWTOKN-GFEXQXTDSA-N -3 0 506.504 1.763 1 30 KDEFRL COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)C[C@@H](NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)[O-] ZINC000026397870 561787514 /nfs/dbraw/zinc/78/75/14/561787514.db2.gz QPQXBRNNVVOEQP-OAQYLSRUSA-N -2 0 661.653 1.844 1 30 KDEFRL COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)C[C@H](NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)[O-] ZINC000026397874 561787561 /nfs/dbraw/zinc/78/75/61/561787561.db2.gz QPQXBRNNVVOEQP-NRFANRHFSA-N -2 0 661.653 1.844 1 30 KDEFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CC(=O)[N-]S(=O)(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc21 ZINC000026469501 561790287 /nfs/dbraw/zinc/79/02/87/561790287.db2.gz RZOBPPLHBXPNFB-FQEVSTJZSA-N -3 0 647.626 1.756 1 30 KDEFRL Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CC(=O)[N-]S(=O)(=O)c3ccccc3C(=O)[O-])C(=O)[O-])cc21 ZINC000026469508 561790295 /nfs/dbraw/zinc/79/02/95/561790295.db2.gz RZOBPPLHBXPNFB-HXUWFJFHSA-N -3 0 647.626 1.756 1 30 KDEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)CCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000026577071 561800932 /nfs/dbraw/zinc/80/09/32/561800932.db2.gz KDQLIIGACCCWEH-HYACEJNMSA-N -3 0 622.620 1.445 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026577628 561802216 /nfs/dbraw/zinc/80/22/16/561802216.db2.gz IPUXFPBBCZJMTH-CKFBAKFTSA-N -3 0 713.545 1.042 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCNC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026577629 561802145 /nfs/dbraw/zinc/80/21/45/561802145.db2.gz IPUXFPBBCZJMTH-XUJDNNRQSA-N -3 0 713.545 1.042 1 30 KDEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)c3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000026578224 561802944 /nfs/dbraw/zinc/80/29/44/561802944.db2.gz IWAVDRVAMJKPLR-IHQVGLRUSA-N -3 0 642.610 1.569 1 30 KDEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)/C=C/c3ccccc3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000026578285 561803148 /nfs/dbraw/zinc/80/31/48/561803148.db2.gz GNKJILGHSLDICZ-DCZURJKMSA-N -3 0 668.648 1.968 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(/C=C/c3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026578348 561803091 /nfs/dbraw/zinc/80/30/91/561803091.db2.gz ALLGNXIJTUIEJI-PMXNTPLPSA-N -2 0 668.504 1.935 1 30 KDEFRL CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1 ZINC000026578515 561803384 /nfs/dbraw/zinc/80/33/84/561803384.db2.gz MTDKEFUQODINDG-DGPFICJUSA-N -3 0 683.121 1.275 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026578779 561803840 /nfs/dbraw/zinc/80/38/40/561803840.db2.gz WDGHTVHAMYUHHJ-WVHMEARRSA-N -3 0 714.529 1.469 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCOC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026578780 561803842 /nfs/dbraw/zinc/80/38/42/561803842.db2.gz WDGHTVHAMYUHHJ-CLDIZIQQSA-N -3 0 714.529 1.469 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)c3cc(O)c([O-])c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026579216 561804385 /nfs/dbraw/zinc/80/43/85/561804385.db2.gz XHELPDLVJAKJBU-TVDMCVMJSA-N -3 0 700.502 1.079 1 30 KDEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)OCCCC)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000026579278 561804472 /nfs/dbraw/zinc/80/44/72/561804472.db2.gz QFRJLWJCUPSILB-VPWWIEHXSA-N -3 0 638.619 1.665 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026579645 561805114 /nfs/dbraw/zinc/80/51/14/561805114.db2.gz IAKXYQLMAQZTKD-OHLLZRRKSA-N -3 0 689.512 1.196 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026579646 561805137 /nfs/dbraw/zinc/80/51/37/561805137.db2.gz IAKXYQLMAQZTKD-KALHRZORSA-N -3 0 689.512 1.196 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCc3ccc(O)c(O)c3)CS[C@@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026637354 561805906 /nfs/dbraw/zinc/80/59/06/561805906.db2.gz ONKQLQFAEYRQIT-ZPPBNDIMSA-N -2 0 591.624 1.092 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CCc3ccc(O)c(O)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026637358 561805927 /nfs/dbraw/zinc/80/59/27/561805927.db2.gz ONKQLQFAEYRQIT-FEVILBRWSA-N -2 0 591.624 1.092 1 30 KDEFRL CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1)C(=O)c1cc(O)c([O-])c(Cl)c1 ZINC000026639498 561806343 /nfs/dbraw/zinc/80/63/43/561806343.db2.gz MTDKEFUQODINDG-DEBYEUIHSA-N -3 0 683.121 1.275 1 30 KDEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OCc1ccccc1)[C@H](C)Cc1ccccc1 ZINC000026640023 561806465 /nfs/dbraw/zinc/80/64/65/561806465.db2.gz SWBCAZRZSZYMOK-FZHGLJDKSA-N -3 0 586.590 1.358 1 30 KDEFRL CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c([O-])c(O)c3Cl)CS[C@H]12)c1csc(N)n1 ZINC000026642145 561806706 /nfs/dbraw/zinc/80/67/06/561806706.db2.gz JPXJDOBSQFMZNK-KHUPRVCTSA-N -2 0 631.476 1.353 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)Nc3cc(O)c(O)c(Br)c3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000026642525 561806954 /nfs/dbraw/zinc/80/69/54/561806954.db2.gz UATVXDZUMSACKH-VZCIXDPCSA-N -2 0 714.533 1.043 1 30 KDEFRL N#CCC(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12 ZINC000026734952 561817284 /nfs/dbraw/zinc/81/72/84/561817284.db2.gz NSSFTUUULHHLIU-ATIYNZHBSA-N -2 0 654.633 1.085 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])c2nnn[n-]2)C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000026817344 561820508 /nfs/dbraw/zinc/82/05/08/561820508.db2.gz MRHTTZIPPWKMML-RMTZWNOUSA-N -3 0 655.672 1.557 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])c2nnn[n-]2)C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000026818337 561820622 /nfs/dbraw/zinc/82/06/22/561820622.db2.gz MRHTTZIPPWKMML-GNKBHMEESA-N -3 0 655.672 1.557 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])c2nnn[n-]2)C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000026818342 561820642 /nfs/dbraw/zinc/82/06/42/561820642.db2.gz MRHTTZIPPWKMML-KYPHJKQUSA-N -3 0 655.672 1.557 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000026818347 561820657 /nfs/dbraw/zinc/82/06/57/561820657.db2.gz DJBPYPCKXOFYII-GNKBHMEESA-N -3 0 631.642 1.756 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000026818352 561820648 /nfs/dbraw/zinc/82/06/48/561820648.db2.gz DJBPYPCKXOFYII-KYPHJKQUSA-N -3 0 631.642 1.756 1 30 KDEFRL C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1)[C@@H]1CCc2cc3nc(C)[nH]c(=O)c3cc21 ZINC000026821670 561821170 /nfs/dbraw/zinc/82/11/70/561821170.db2.gz DJBPYPCKXOFYII-RMTZWNOUSA-N -3 0 631.642 1.756 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c([N+](=O)[O-])c1 ZINC000026825592 561821827 /nfs/dbraw/zinc/82/18/27/561821827.db2.gz VDNGSHNJRHESEO-FQEVSTJZSA-N -2 0 521.486 1.827 1 30 KDEFRL C#CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000026827500 561822262 /nfs/dbraw/zinc/82/22/62/561822262.db2.gz CHQUJBYQQDSTOJ-FQEVSTJZSA-N -2 0 510.478 1.758 1 30 KDEFRL C#CCN(Cc1ccc2nc(CNC(C)=O)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000026832250 561823202 /nfs/dbraw/zinc/82/32/02/561823202.db2.gz RKVCRYISJQHHBH-QFIPXVFZSA-N -2 0 533.541 1.247 1 30 KDEFRL C#CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1 ZINC000026834757 561823810 /nfs/dbraw/zinc/82/38/10/561823810.db2.gz RZOKGLLXJIRPFE-FQEVSTJZSA-N -2 0 510.478 1.242 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(OC)c1 ZINC000026835649 561824264 /nfs/dbraw/zinc/82/42/64/561824264.db2.gz SBKMOLFQYBCDOI-NRFANRHFSA-N -2 0 506.515 1.928 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCC(=O)[O-])C(=O)[O-])cc1 ZINC000026973507 561830700 /nfs/dbraw/zinc/83/07/00/561830700.db2.gz VKKOYIHWMBWYRA-JOCHJYFZSA-N -2 0 533.541 1.035 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCCCC(=O)[O-])C(=O)[O-])cc1 ZINC000026985849 561831894 /nfs/dbraw/zinc/83/18/94/561831894.db2.gz LHNJUXNLKARHMY-XMMPIXPASA-N -2 0 561.595 1.816 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)NCCC(=O)[O-])C(=O)[O-])cc1 ZINC000026988247 561832284 /nfs/dbraw/zinc/83/22/84/561832284.db2.gz IRAXXVNQCZGEMY-HSZRJFAPSA-N -2 0 547.568 1.425 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000026990548 561832535 /nfs/dbraw/zinc/83/25/35/561832535.db2.gz AZGRMFZGDXICGC-JWQCQUIFSA-N -3 0 619.631 1.659 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CC)C(=O)[O-])C(=O)[O-])cc1 ZINC000026990774 561832563 /nfs/dbraw/zinc/83/25/63/561832563.db2.gz FIADMIIZIQTULX-ISKFKSNPSA-N -2 0 561.595 1.814 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])cc1 ZINC000026990782 561832494 /nfs/dbraw/zinc/83/24/94/561832494.db2.gz CTVPMDSEKDRELN-DNQXCXABSA-N -3 0 605.604 1.269 1 30 KDEFRL C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])c(F)c1 ZINC000026991371 561832502 /nfs/dbraw/zinc/83/25/02/561832502.db2.gz LSTHOLKTMKORNR-IQMFZBJNSA-N -2 0 565.558 1.563 1 30 KDEFRL CC(C)COC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1cccc(C(=O)[O-])c1 ZINC000027092985 561837535 /nfs/dbraw/zinc/83/75/35/561837535.db2.gz YZDIZFNWRGPEQP-FKBYEOEOSA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1cccc(C(=O)[O-])c1 ZINC000027092991 561837575 /nfs/dbraw/zinc/83/75/75/561837575.db2.gz YZDIZFNWRGPEQP-FSSWDIPSSA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)NCCc1cccc(C(=O)[O-])c1 ZINC000027093001 561837623 /nfs/dbraw/zinc/83/76/23/561837623.db2.gz YZDIZFNWRGPEQP-FDFHNCONSA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)NCCc1cccc(C(=O)[O-])c1 ZINC000027093008 561837605 /nfs/dbraw/zinc/83/76/05/561837605.db2.gz YZDIZFNWRGPEQP-BHIFYINESA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1C(=O)[O-] ZINC000027093307 561837571 /nfs/dbraw/zinc/83/75/71/561837571.db2.gz CQVSAVCRPRFIPA-FKBYEOEOSA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1C(=O)[O-] ZINC000027093313 561837608 /nfs/dbraw/zinc/83/76/08/561837608.db2.gz CQVSAVCRPRFIPA-FSSWDIPSSA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)NCCc1ccccc1C(=O)[O-] ZINC000027093322 561837598 /nfs/dbraw/zinc/83/75/98/561837598.db2.gz CQVSAVCRPRFIPA-FDFHNCONSA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)NCCc1ccccc1C(=O)[O-] ZINC000027093329 561837635 /nfs/dbraw/zinc/83/76/35/561837635.db2.gz CQVSAVCRPRFIPA-BHIFYINESA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000027098811 561838369 /nfs/dbraw/zinc/83/83/69/561838369.db2.gz OHCVWGFALBQESO-FKBYEOEOSA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000027098818 561838424 /nfs/dbraw/zinc/83/84/24/561838424.db2.gz OHCVWGFALBQESO-FSSWDIPSSA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000027098825 561838343 /nfs/dbraw/zinc/83/83/43/561838343.db2.gz OHCVWGFALBQESO-FDFHNCONSA-N -2 0 610.730 1.605 1 30 KDEFRL CC(C)COC(=O)N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CS)C(=O)NCCc1ccc(C(=O)[O-])cc1 ZINC000027098831 561838391 /nfs/dbraw/zinc/83/83/91/561838391.db2.gz OHCVWGFALBQESO-BHIFYINESA-N -2 0 610.730 1.605 1 30 KDEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1csc(NC)n1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1 ZINC000027099544 561838489 /nfs/dbraw/zinc/83/84/89/561838489.db2.gz VMZJYMFCDXOMDM-MGYPXOFPSA-N -2 0 590.651 1.764 1 30 KDEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1n[nH]c(=S)n1C)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1 ZINC000027105094 561839901 /nfs/dbraw/zinc/83/99/01/561839901.db2.gz BBVKRFLTWSCENW-MHYOEGMOSA-N -2 0 591.639 1.057 1 30 KDEFRL C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](O)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](c1cscn1)O2)[C@@H](C(C)=O)[C@H](C)Cc1ccccc1 ZINC000027105534 561839972 /nfs/dbraw/zinc/83/99/72/561839972.db2.gz RBHWSLOPGSALOY-UWKURYEASA-N -2 0 561.609 1.722 1 30 KDEFRL Cc1ccc(-n2c(=N)cc(N)nc2SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)c(C)c1 ZINC000027214090 561847815 /nfs/dbraw/zinc/84/78/15/561847815.db2.gz OKYPYMBPRJRNTQ-RDPSFJRHSA-O -2 0 714.832 1.293 1 30 KDEFRL Cc1ccc(-n2c(=N)cc(N)nc2SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)c(C)c1 ZINC000027214094 561847773 /nfs/dbraw/zinc/84/77/73/561847773.db2.gz OKYPYMBPRJRNTQ-GBXCKJPGSA-O -2 0 714.832 1.293 1 30 KDEFRL Cc1ccc(-n2c(=N)cc(N)nc2SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)c(C)c1 ZINC000027214098 561847784 /nfs/dbraw/zinc/84/77/84/561847784.db2.gz OKYPYMBPRJRNTQ-YKSBVNFPSA-O -2 0 714.832 1.293 1 30 KDEFRL Cc1ccc(-n2c(=N)cc(N)nc2SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)c(C)c1 ZINC000027214102 561847770 /nfs/dbraw/zinc/84/77/70/561847770.db2.gz OKYPYMBPRJRNTQ-HYBUGGRVSA-O -2 0 714.832 1.293 1 30 KDEFRL CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccc(Cl)cc3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-] ZINC000027214106 561847798 /nfs/dbraw/zinc/84/77/98/561847798.db2.gz HQCIMCJXTWWXCK-AVRDEDQJSA-O -2 0 721.223 1.330 1 30 KDEFRL CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccc(Cl)cc3)CS[C@@H]12)c1cnc(N)s1)C(=O)[O-] ZINC000027214110 561847768 /nfs/dbraw/zinc/84/77/68/561847768.db2.gz HQCIMCJXTWWXCK-GCJKJVERSA-O -2 0 721.223 1.330 1 30 KDEFRL CC(C)(ON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccc(Cl)cc3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-] ZINC000027214114 561847831 /nfs/dbraw/zinc/84/78/31/561847831.db2.gz HQCIMCJXTWWXCK-PGRDOPGGSA-O -2 0 721.223 1.330 1 30 KDEFRL CC(C)(ON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(N)cc(=N)n3-c3ccc(Cl)cc3)CS[C@H]12)c1cnc(N)s1)C(=O)[O-] ZINC000027214118 561847793 /nfs/dbraw/zinc/84/77/93/561847793.db2.gz HQCIMCJXTWWXCK-XMSQKQJNSA-O -2 0 721.223 1.330 1 30 KDEFRL Cc1cccc(C)c1-n1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1 ZINC000027214991 561848138 /nfs/dbraw/zinc/84/81/38/561848138.db2.gz PYGYGTRKDHIUDA-CYFREDJKSA-O -2 0 714.832 1.293 1 30 KDEFRL Cc1cccc(C)c1-n1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1 ZINC000027214993 561848140 /nfs/dbraw/zinc/84/81/40/561848140.db2.gz PYGYGTRKDHIUDA-YADARESESA-O -2 0 714.832 1.293 1 30 KDEFRL Cc1cccc(C)c1-n1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@@H]2SC1 ZINC000027214997 561848155 /nfs/dbraw/zinc/84/81/55/561848155.db2.gz PYGYGTRKDHIUDA-DVECYGJZSA-O -2 0 714.832 1.293 1 30 KDEFRL Cc1cccc(C)c1-n1c(=N)cc(N)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)[O-])c3cnc(N)s3)[C@H]2SC1 ZINC000027215001 561848161 /nfs/dbraw/zinc/84/81/61/561848161.db2.gz PYGYGTRKDHIUDA-NTKDMRAZSA-O -2 0 714.832 1.293 1 30 KDEFRL C=CCN(Cc1cnc2nc(N)nc(N)c2c1CC)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027216565 561848501 /nfs/dbraw/zinc/84/85/01/561848501.db2.gz AITRIWUFKGRUNL-SFHVURJKSA-N -2 0 507.551 1.992 1 30 KDEFRL C=CCN(Cc1cnc2nc(N)nc(N)c2c1CC)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027216569 561848513 /nfs/dbraw/zinc/84/85/13/561848513.db2.gz AITRIWUFKGRUNL-GOSISDBHSA-N -2 0 507.551 1.992 1 30 KDEFRL C#CCN(Cc1cnc2nc(N)nc(N)c2c1CC)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027300251 561848870 /nfs/dbraw/zinc/84/88/70/561848870.db2.gz PCSNTVFVRLZWQX-SFHVURJKSA-N -2 0 505.535 1.439 1 30 KDEFRL C#CCN(Cc1cnc2nc(N)nc(N)c2c1CC)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000027300257 561848926 /nfs/dbraw/zinc/84/89/26/561848926.db2.gz PCSNTVFVRLZWQX-GOSISDBHSA-N -2 0 505.535 1.439 1 30 KDEFRL C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCCC[S@@](=O)c2nnn[n-]2)C(=O)[O-])c(F)c1 ZINC000027305636 561849587 /nfs/dbraw/zinc/84/95/87/561849587.db2.gz LUEVROSCLILPJS-FEMHFTNPSA-N -2 0 608.656 1.993 1 30 KDEFRL Cc1cc(C)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@@H]3SC2)n1 ZINC000027307446 561849903 /nfs/dbraw/zinc/84/99/03/561849903.db2.gz GTLGMMGKBZWFRL-QFIWTYBMSA-N -2 0 607.696 1.247 1 30 KDEFRL Cc1cc(C)nc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c4cnc(N)s4)[C@H]3SC2)n1 ZINC000027307451 561849854 /nfs/dbraw/zinc/84/98/54/561849854.db2.gz GTLGMMGKBZWFRL-JFWLJKKGSA-N -2 0 607.696 1.247 1 30 KDEFRL 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C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(NC)n1 ZINC000049793153 562684591 /nfs/dbraw/zinc/68/45/91/562684591.db2.gz ZQISFTJBKLYEFN-XNIJJKJLSA-N -4 0 635.422 1.279 1 30 KDEFRL C=C1[C@H]2C[C@@]3(CC[C@@H]4C(C(=O)[O-])(C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)C[C@H](C)CC)C[C@@]4(C)[C@@H]3CC2)[C@H]1O ZINC000049841512 562688430 /nfs/dbraw/zinc/68/84/30/562688430.db2.gz YYXBQTNOHYFYDD-WURNKXKCSA-N -2 0 624.724 1.858 1 30 KDEFRL C=C1[C@H]2C[C@@]3(CC[C@@H]4C(C(=O)[O-])(C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)C[C@@H](C)CC)C[C@@]4(C)[C@@H]3CC2)[C@H]1O ZINC000049841513 562688468 /nfs/dbraw/zinc/68/84/68/562688468.db2.gz YYXBQTNOHYFYDD-XKBJXJRLSA-N -2 0 624.724 1.858 1 30 KDEFRL O=C(NO)[C@H](C[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000049881506 562690882 /nfs/dbraw/zinc/69/08/82/562690882.db2.gz FZONFSJIDBMCOM-REOHCLBHSA-N -2 0 579.350 1.208 1 30 KDEFRL O=C(NO)[C@@H](C[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)[N-]S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000049881507 562690884 /nfs/dbraw/zinc/69/08/84/562690884.db2.gz FZONFSJIDBMCOM-UWTATZPHSA-N -2 0 579.350 1.208 1 30 KDEFRL C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@H](C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@H]3CC2)[C@@H]1O ZINC000049889368 562692051 /nfs/dbraw/zinc/69/20/51/562692051.db2.gz FYQXODZRNSCOTR-GRIDCPAXSA-N -3 0 726.816 1.667 1 30 KDEFRL C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@H](C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@@]4(C)[C@@H]3CC2)[C@@H]1O ZINC000049889369 562692044 /nfs/dbraw/zinc/69/20/44/562692044.db2.gz FYQXODZRNSCOTR-JKGSVYKJSA-N -3 0 726.816 1.667 1 30 KDEFRL C=C1[C@H]2C[C@@]3(CC[C@@H]4C(C(=O)[O-])(C(=O)[O-])C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)/C(C)=C\C)C[C@@]4(C)[C@@H]3CC2)[C@H]1O ZINC000049898551 562692616 /nfs/dbraw/zinc/69/26/16/562692616.db2.gz PUCBVOBXLMBRDL-IVURCJJDSA-N -2 0 608.681 1.388 1 30 KDEFRL Cc1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cccc(OCC(=O)[O-])c2)C(=O)N[C@@H](Cc2ccc(C#N)cc2)C(N)=O)c([N+](=O)[O-])c1[O-] ZINC000049942328 562695472 /nfs/dbraw/zinc/69/54/72/562695472.db2.gz BESGWFJWUUNROG-UIOOFZCWSA-N -2 0 674.667 1.855 1 30 KDEFRL C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C(=O)[C@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12 ZINC000049946986 562695684 /nfs/dbraw/zinc/69/56/84/562695684.db2.gz VQTBNZXUIJVANY-XDFXORPFSA-N -2 0 706.734 1.077 1 30 KDEFRL CC(=O)[N-]S(=O)(=O)c1ccc(NCNC(=O)C2=C([O-])[C@H]([NH+](C)C)[C@@H]3C[C@@H]4C(=C([O-])c5c(O)cccc5[C@]4(C)O)C(=O)[C@@]3(O)C2=O)cc1 ZINC000058486972 562698125 /nfs/dbraw/zinc/69/81/25/562698125.db2.gz VXEGBVZEEOLNNU-OGYYILSVSA-N -2 0 670.697 1.151 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@@](OCCC)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000058504214 562698318 /nfs/dbraw/zinc/69/83/18/562698318.db2.gz DCPWVAJQFFYHIY-RHQLZCHVSA-N -3 0 580.583 1.138 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=S)NC(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000058504265 562698321 /nfs/dbraw/zinc/69/83/21/562698321.db2.gz WHLBCNLGWROAJM-UIIPNRJXSA-N -3 0 639.676 1.011 1 30 KDEFRL CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1 ZINC000058615881 562701053 /nfs/dbraw/zinc/70/10/53/562701053.db2.gz HJHDMCHDATUQKJ-DZBKVFFFSA-N -2 0 726.769 1.124 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000058615950 562701078 /nfs/dbraw/zinc/70/10/78/562701078.db2.gz HVLJOPVZMQPKIF-RYEWXMSKSA-N -3 0 580.583 1.138 1 30 KDEFRL Cc1cc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@H]([NH+](C)C)[C@@H]4C[C@@H]5C(=C([O-])c6c(O)cccc6[C@]5(C)O)C(=O)[C@@]4(O)C3=O)cc2)no1 ZINC000058638827 562701208 /nfs/dbraw/zinc/70/12/08/562701208.db2.gz KTQQHHGREARLRP-FQXXXVGJSA-N -2 0 709.734 1.583 1 30 KDEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H]1[NH+]=C(N)N=C1[O-])C(=O)[O-])C(=O)[O-] ZINC000066112602 562712079 /nfs/dbraw/zinc/71/20/79/562712079.db2.gz HHRLSJQDMBNFGU-CEXWTWQISA-N -2 0 525.647 1.810 1 30 KDEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H]1[NH+]=C(N)N=C1[O-])C(=O)[O-])C(=O)[O-] ZINC000066112603 562712068 /nfs/dbraw/zinc/71/20/68/562712068.db2.gz HHRLSJQDMBNFGU-GUDVDZBRSA-N -2 0 525.647 1.810 1 30 KDEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]1[NH+]=C(N)N=C1[O-])C(=O)[O-])C(=O)[O-] ZINC000066112604 562712082 /nfs/dbraw/zinc/71/20/82/562712082.db2.gz HHRLSJQDMBNFGU-GBESFXJTSA-N -2 0 525.647 1.810 1 30 KDEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H]1[NH+]=C(N)N=C1[O-])C(=O)[O-])C(=O)[O-] ZINC000066112605 562712073 /nfs/dbraw/zinc/71/20/73/562712073.db2.gz HHRLSJQDMBNFGU-IPMKNSEASA-N -2 0 525.647 1.810 1 30 KDEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](NC(N)=[NH2+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066112606 562712067 /nfs/dbraw/zinc/71/20/67/562712067.db2.gz KNNHNZDBRYKYIB-GBESFXJTSA-N -2 0 543.662 1.933 1 30 KDEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](NC(N)=[NH2+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000066112607 562712078 /nfs/dbraw/zinc/71/20/78/562712078.db2.gz KNNHNZDBRYKYIB-CEXWTWQISA-N -2 0 543.662 1.933 1 30 KDEFRL O=C([O-])CN(CC(=O)[O-])Cc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(CN(CC(=O)[O-])CC(=O)[O-])n1 ZINC000073317061 562738101 /nfs/dbraw/zinc/73/81/01/562738101.db2.gz RZYIIRHQXGLACC-UHFFFAOYSA-N -4 0 569.570 1.824 1 30 KDEFRL C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c([N-]S(=O)(=O)c5ccccc5)cc(F)c4C[C@H]3C[C@@H]12 ZINC000084726763 562751348 /nfs/dbraw/zinc/75/13/48/562751348.db2.gz JQFUAMILMGQLBW-RHXLWHNRSA-N -2 0 587.582 1.061 1 30 KDEFRL C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)c([N-]S(=O)(=O)c5cccs5)cc(F)c4C[C@H]3C[C@@H]12 ZINC000084726766 562751374 /nfs/dbraw/zinc/75/13/74/562751374.db2.gz NMKAHGAUGWCJTQ-DQNUIZSNSA-N -2 0 593.611 1.122 1 30 KDEFRL CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)[O-])C(c1ccccc1)c1ccccc1 ZINC000085576855 562753283 /nfs/dbraw/zinc/75/32/83/562753283.db2.gz JVFCWJBRHCCRTF-ULYIESCMSA-N -3 0 797.928 1.977 1 30 in-vivo KDEFRL COc1cc(C[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)c(CC=C(C)C)c([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099507 291715190 /nfs/dbraw/zinc/71/51/90/291715190.db2.gz HQSWNTDRNSRUDZ-RFKBZUKOSA-N -2 0 528.554 1.988 1 30 biogenic,in-vitro KDEFRL COc1cc(C[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)c(CC=C(C)C)c([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099509 560062488 /nfs/dbraw/zinc/06/24/88/560062488.db2.gz HQSWNTDRNSRUDZ-JILKROGNSA-N -2 0 528.554 1.988 1 30 biogenic,in-vitro KDEFRL COc1cc(C[C@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c(CC=C(C)C)c([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099512 291715206 /nfs/dbraw/zinc/71/52/06/291715206.db2.gz HQSWNTDRNSRUDZ-RDDDHIMKSA-N -2 0 528.554 1.988 1 30 biogenic,in-vitro KDEFRL COc1cc(C[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)c(CC=C(C)C)c([O-])c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099513 560062246 /nfs/dbraw/zinc/06/22/46/560062246.db2.gz HQSWNTDRNSRUDZ-LUOODCPYSA-N -2 0 528.554 1.988 1 30 biogenic,in-vitro KDEFRL N#Cc1sc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H](/C=C/C[n+]2cccc4ccccc42)[C@H]3C(=O)[O-])c2csc(N)n2)C(=O)[O-])c([O-])c1[O-] ZINC000095542175 562756553 /nfs/dbraw/zinc/75/65/53/562756553.db2.gz IWONAQBIRHEPBR-AFZPBDNNSA-O -3 0 736.790 1.783 1 30 KDEFRL N#Cc1sc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H](/C=C/C[n+]2cccc4ccccc42)[C@@H]3C(=O)[O-])c2csc(N)n2)C(=O)[O-])c([O-])c1[O-] ZINC000095542177 562756545 /nfs/dbraw/zinc/75/65/45/562756545.db2.gz IWONAQBIRHEPBR-SFIBOHIASA-O -3 0 736.790 1.783 1 30 KDEFRL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H]([NH+](C)C)[C@@H]5C[C@@H]6Cc7c(N(C)C)ccc(O)c7C([O-])=C6C(=O)[C@]5(O)C4=O)CC3)cc21 ZINC000095543878 562757531 /nfs/dbraw/zinc/75/75/31/562757531.db2.gz JHZDVXFAQMWQBG-MUPHQAPPSA-N -2 0 788.830 1.769 1 30 KDEFRL CCOC(=O)[C@@H](CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1 ZINC000095544687 562757823 /nfs/dbraw/zinc/75/78/23/562757823.db2.gz OZOZBSBXGYFXFC-BQIHDKSPSA-N -3 0 770.593 1.674 1 30 KDEFRL CCOC(=O)[C@H](CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1 ZINC000095544688 562757784 /nfs/dbraw/zinc/75/77/84/562757784.db2.gz OZOZBSBXGYFXFC-YMNAKMIOSA-N -3 0 770.593 1.674 1 30 KDEFRL CCOC(=O)[C@@H](CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1 ZINC000095544689 562757792 /nfs/dbraw/zinc/75/77/92/562757792.db2.gz OZOZBSBXGYFXFC-BKPBNLJPSA-N -3 0 770.593 1.674 1 30 KDEFRL CCOC(=O)[C@H](CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1 ZINC000095544690 562757790 /nfs/dbraw/zinc/75/77/90/562757790.db2.gz OZOZBSBXGYFXFC-WFWONDSQSA-N -3 0 770.593 1.674 1 30 KDEFRL CCN(CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c([O-])c(Br)c1 ZINC000095544697 562757780 /nfs/dbraw/zinc/75/77/80/562757780.db2.gz XRDOBUKATIQYCQ-DGPFICJUSA-N -3 0 727.572 1.384 1 30 KDEFRL Nc1nc(/C(=N/O[C@H](C(=O)[O-])c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CNC(=O)c4cc(O)c([O-])c(Br)c4)CS[C@H]23)cs1 ZINC000095545442 562758091 /nfs/dbraw/zinc/75/80/91/562758091.db2.gz MJLVVMPXEXLYBT-MOSKMOQWSA-N -3 0 747.562 1.614 1 30 KDEFRL Nc1nc(/C(=N/O[C@@H](C(=O)[O-])c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CNC(=O)c4cc(O)c([O-])c(Br)c4)CS[C@H]23)cs1 ZINC000095545443 562758063 /nfs/dbraw/zinc/75/80/63/562758063.db2.gz MJLVVMPXEXLYBT-KAQGXHQASA-N -3 0 747.562 1.614 1 30 KDEFRL Nc1nc(/C(=N/O[C@H](C(=O)[O-])c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CNC(=O)c4cc(O)c([O-])c(Br)c4)CS[C@@H]23)cs1 ZINC000095545444 562758072 /nfs/dbraw/zinc/75/80/72/562758072.db2.gz MJLVVMPXEXLYBT-PGORBGFUSA-N -3 0 747.562 1.614 1 30 KDEFRL Nc1nc(/C(=N/O[C@@H](C(=O)[O-])c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CNC(=O)c4cc(O)c([O-])c(Br)c4)CS[C@@H]23)cs1 ZINC000095545445 562758074 /nfs/dbraw/zinc/75/80/74/562758074.db2.gz MJLVVMPXEXLYBT-MUKRAEHASA-N -3 0 747.562 1.614 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)/C=C/c3cc(O)c(O)cc3Br)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000095545449 562758065 /nfs/dbraw/zinc/75/80/65/562758065.db2.gz CTIWUZISIMAPNI-PZJYEVEBSA-N -2 0 725.556 1.051 1 30 KDEFRL Cc1cc(SCC2=C(C(=O)[O-])[C@H]3C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C(=O)[O-])c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)[O-])nc2n1 ZINC000095606439 562782061 /nfs/dbraw/zinc/78/20/61/562782061.db2.gz JTLVVSFYLOBAFH-GTUKVENQSA-N -3 0 756.757 1.100 1 30 KDEFRL Cc1cc(SCC2=C(C(=O)[O-])[C@@H]3C(=O)[C@@H](NC(=O)/C(=N\O[C@@H](C(=O)[O-])c4ccc(O)c(O)c4)c4csc(N)n4)[C@H]3SC2)n2nc(C(=O)[O-])nc2n1 ZINC000095606440 562782088 /nfs/dbraw/zinc/78/20/88/562782088.db2.gz JTLVVSFYLOBAFH-TVERLIEBSA-N -3 0 756.757 1.100 1 30 KDEFRL Nc1nc(/C(=N/OC2(C(=O)[O-])CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CNC(=O)c4cc(O)c([O-])c(Br)c4)CS[C@H]23)cs1 ZINC000095610431 562784419 /nfs/dbraw/zinc/78/44/19/562784419.db2.gz FPLQAJNYSXWGBC-NMTLAYFYSA-N -3 0 725.556 1.186 1 30 KDEFRL Nc1nc(/C(=N/OC2(C(=O)[O-])CCCC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CNC(=O)c4cc(O)c([O-])c(Br)c4)CS[C@@H]23)cs1 ZINC000095610432 562784411 /nfs/dbraw/zinc/78/44/11/562784411.db2.gz FPLQAJNYSXWGBC-AEHJLNFKSA-N -3 0 725.556 1.186 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000095611443 562785050 /nfs/dbraw/zinc/78/50/50/562785050.db2.gz LGLRZTXNRGIEGA-MJZMRZDISA-N -3 0 798.832 1.357 1 30 KDEFRL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H]([NH+](C)C)[C@@H]5C[C@H]6C(=C([O-])c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)CC3)cc21 ZINC000095613081 562786071 /nfs/dbraw/zinc/78/60/71/562786071.db2.gz JHAMQIVMKUUJEW-LCRMFQSCSA-N -2 0 775.787 1.368 1 30 KDEFRL CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(CNC(=O)C4=C([O-])[C@@H]([NH+](C)C)[C@@H]5C[C@H]6C(=C([O-])c7c(O)cccc7[C@@]6(C)O)C(=O)[C@]5(O)C4=O)[C@H](C)C3)c(F)c21 ZINC000095613227 562786140 /nfs/dbraw/zinc/78/61/40/562786140.db2.gz LMEWEHRJKKRTIA-LCOOASBKSA-N -2 0 807.804 1.896 1 30 KDEFRL CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000096014546 574417162 /nfs/dbraw/zinc/41/71/62/574417162.db2.gz MGNBGCRQQFMNBM-CTCPQCHQSA-N -4 0 919.778 1.581 1 30 endogenous,in-man KDEFRL CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000096014555 574417169 /nfs/dbraw/zinc/41/71/69/574417169.db2.gz CNKJPHSEFDPYDB-BNSPYCSOSA-N -4 0 921.794 1.805 1 30 endogenous,in-man KDEFRL CCCCCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000096061868 562790372 /nfs/dbraw/zinc/79/03/72/562790372.db2.gz CQGVNMQHZQJNII-ZJZQAHHTSA-N -4 0 919.778 1.581 1 30 endogenous,in-man KDEFRL CCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000096085221 574417181 /nfs/dbraw/zinc/41/71/81/574417181.db2.gz FASAKYLWSRDQOH-PPQZQFPZSA-N -4 0 917.762 1.357 1 30 endogenous,in-man KDEFRL Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@@H](O)[C@@H]1[C@H]1c2c(O)c4c(c(O)c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O ZINC000100774268 574418643 /nfs/dbraw/zinc/41/86/43/574418643.db2.gz VNIPLHKVUIWVEN-BTTLWHBDSA-N -2 0 574.494 1.672 1 30 endogenous,in-man KDEFRL Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@H](O)[C@@H]1[C@H]1c2c(O)c4c(c(O)c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O ZINC000100774271 574418631 /nfs/dbraw/zinc/41/86/31/574418631.db2.gz VNIPLHKVUIWVEN-ZOLMSGHSSA-N -2 0 574.494 1.672 1 30 endogenous,in-man KDEFRL Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@@H](O)[C@H]1[C@H]1c2c(O)c4c(c(O)c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O ZINC000100774273 574418625 /nfs/dbraw/zinc/41/86/25/574418625.db2.gz VNIPLHKVUIWVEN-RBJLYJAOSA-N -2 0 574.494 1.672 1 30 endogenous,in-man KDEFRL Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2[O-])C(=O)C[C@H](O)[C@H]1[C@H]1c2c(O)c4c(c(O)c2C(=O)[C@@H]3[C@@H]1O)C(=O)C=C(C)C4=O ZINC000100774275 574418639 /nfs/dbraw/zinc/41/86/39/574418639.db2.gz VNIPLHKVUIWVEN-TWBHCDLESA-N -2 0 574.494 1.672 1 30 endogenous,in-man KDEFRL C#CCOC(=O)[N-]S(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c([O-])c3cccnc3n(CCC(C)C)c1=O)N2 ZINC000101044582 562808879 /nfs/dbraw/zinc/80/88/79/562808879.db2.gz QYSCJAVTMFOPPW-UHFFFAOYSA-N -2 0 588.624 1.725 1 30 KDEFRL CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101391441 562810541 /nfs/dbraw/zinc/81/05/41/562810541.db2.gz FQAMLMUPOUBWRW-TUTWTNGLSA-N -2 0 594.596 1.421 1 30 KDEFRL CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101391445 562810511 /nfs/dbraw/zinc/81/05/11/562810511.db2.gz FQAMLMUPOUBWRW-KRGZVBFDSA-N -2 0 594.596 1.421 1 30 KDEFRL CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101391449 562810524 /nfs/dbraw/zinc/81/05/24/562810524.db2.gz FQAMLMUPOUBWRW-HUPYVHPHSA-N -2 0 594.596 1.421 1 30 KDEFRL CN(C)c1cc(NC(=O)c2ccccc2F)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000101391454 562810551 /nfs/dbraw/zinc/81/05/51/562810551.db2.gz FQAMLMUPOUBWRW-BNGSXAQQSA-N -2 0 594.596 1.421 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)CS[C@H]2c2ccc(OC)cc2)cc1 ZINC000101818406 562812247 /nfs/dbraw/zinc/81/22/47/562812247.db2.gz GQWOKIIAYFVCMW-HQQBKKBHSA-N -2 0 569.625 1.961 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)CS[C@@H]2c2ccc(OC)cc2)cc1 ZINC000101818413 562812219 /nfs/dbraw/zinc/81/22/19/562812219.db2.gz GQWOKIIAYFVCMW-MEXCQQPDSA-N -2 0 569.625 1.961 1 30 KDEFRL CC[C@@H](C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000150351428 574048985 /nfs/dbraw/zinc/04/89/85/574048985.db2.gz GOHLMBHZKWPJQG-YGDQFWQRSA-N -2 0 718.760 1.649 1 30 endogenous,in-man KDEFRL CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000150351429 574048997 /nfs/dbraw/zinc/04/89/97/574048997.db2.gz GOHLMBHZKWPJQG-NYTATTSUSA-N -2 0 718.760 1.649 1 30 endogenous,in-man KDEFRL CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000150351431 574048988 /nfs/dbraw/zinc/04/89/88/574048988.db2.gz GOHLMBHZKWPJQG-TWBKAFHOSA-N -2 0 718.760 1.649 1 30 endogenous,in-man KDEFRL CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O ZINC000150351433 574048990 /nfs/dbraw/zinc/04/89/90/574048990.db2.gz GOHLMBHZKWPJQG-NZUMNYOTSA-N -2 0 718.760 1.649 1 30 endogenous,in-man KDEFRL CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000150551918 562844592 /nfs/dbraw/zinc/84/45/92/562844592.db2.gz BKPBLWYHQHQOQK-OPTIDSNASA-N -3 0 647.106 1.484 1 30 KDEFRL CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000150551921 562844596 /nfs/dbraw/zinc/84/45/96/562844596.db2.gz BKPBLWYHQHQOQK-CVLXINHDSA-N -3 0 647.106 1.484 1 30 KDEFRL CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000150551924 562844588 /nfs/dbraw/zinc/84/45/88/562844588.db2.gz BKPBLWYHQHQOQK-ZYCSKVBESA-N -3 0 647.106 1.484 1 30 KDEFRL CN(C)c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-] ZINC000150551928 562844632 /nfs/dbraw/zinc/84/46/32/562844632.db2.gz BKPBLWYHQHQOQK-XNPGHYFJSA-N -2 0 647.106 1.484 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCN(C)CC3)S[C@@H]2c2ccc(C)cc2)cc1 ZINC000150583321 562845633 /nfs/dbraw/zinc/84/56/33/562845633.db2.gz OWGIEPQOMFBLNZ-SLEQNZSWSA-N -2 0 665.802 1.877 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCN(C)CC3)S[C@H]2c2ccc(C)cc2)cc1 ZINC000150583324 562845677 /nfs/dbraw/zinc/84/56/77/562845677.db2.gz OWGIEPQOMFBLNZ-HLTIQBKPSA-N -2 0 665.802 1.877 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCN(C)CC3)S[C@H]2c2cccs2)cc1 ZINC000150600560 562847138 /nfs/dbraw/zinc/84/71/38/562847138.db2.gz RANRIGYWAFRWMS-BONICALLSA-N -2 0 657.804 1.630 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCN(C)CC3)S[C@@H]2c2cccs2)cc1 ZINC000150600563 562847145 /nfs/dbraw/zinc/84/71/45/562847145.db2.gz RANRIGYWAFRWMS-HLYVJGALSA-N -2 0 657.804 1.630 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CCN(C)CC3)S[C@H]2c2cccs2)cc1 ZINC000150600566 562847117 /nfs/dbraw/zinc/84/71/17/562847117.db2.gz RANRIGYWAFRWMS-ZHUDIFBZSA-N -2 0 657.804 1.630 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CCN(C)CC3)S[C@@H]2c2cccs2)cc1 ZINC000150600568 562847151 /nfs/dbraw/zinc/84/71/51/562847151.db2.gz RANRIGYWAFRWMS-NRPWSBIPSA-N -2 0 657.804 1.630 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CCOCC3)S[C@@H]2c2ccc(C)cc2)cc1 ZINC000150603151 562847397 /nfs/dbraw/zinc/84/73/97/562847397.db2.gz CIFCTDSGOSQKDR-ZMARTUBYSA-N -2 0 652.759 1.962 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](CN3CCOCC3)S[C@H]2c2ccc(C)cc2)cc1 ZINC000150603156 562847389 /nfs/dbraw/zinc/84/73/89/562847389.db2.gz CIFCTDSGOSQKDR-XPNHFNDASA-N -2 0 652.759 1.962 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCOCC3)S[C@@H]2c2ccc(C)cc2)cc1 ZINC000150603160 562847391 /nfs/dbraw/zinc/84/73/91/562847391.db2.gz CIFCTDSGOSQKDR-KPMHZUOHSA-N -2 0 652.759 1.962 1 30 KDEFRL COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](CN3CCOCC3)S[C@H]2c2ccc(C)cc2)cc1 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CN1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)[O-])c6csc(N)n6)[C@H]5SC4)cn(CCF)c3c2F)CC1 ZINC000150628679 562848955 /nfs/dbraw/zinc/84/89/55/562848955.db2.gz KYXKJICGIHEOPE-GSVVNIQASA-N -2 0 836.828 1.219 1 30 KDEFRL CN1CCN(c2c(F)cc3c(=O)c(C(=O)OCC4=C(C(=O)[O-])N5C(=O)[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)[O-])c6csc(N)n6)[C@@H]5SC4)cn(CCF)c3c2F)CC1 ZINC000150628683 562848950 /nfs/dbraw/zinc/84/89/50/562848950.db2.gz KYXKJICGIHEOPE-VJIBUWTKSA-N -2 0 836.828 1.219 1 30 KDEFRL Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccc(C(=O)[O-])cc1Cl)C(S(=O)(=O)[O-])=C2 ZINC000169307964 562853972 /nfs/dbraw/zinc/85/39/72/562853972.db2.gz HXTMSVQUJREQJC-QNGOZBTKSA-N -3 0 501.882 1.760 1 30 KDEFRL Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3c([O-])c(F)c(C(=O)[O-])c(F)c3F)c(O)c12 ZINC000169307967 562853960 /nfs/dbraw/zinc/85/39/60/562853960.db2.gz YDSSSULQNVANSG-XKZIYDEJSA-N -3 0 537.406 1.230 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169317094 562855870 /nfs/dbraw/zinc/85/58/70/562855870.db2.gz KDQLIIGACCCWEH-VGXJNCPYSA-N -3 0 622.620 1.445 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169317704 562856007 /nfs/dbraw/zinc/85/60/07/562856007.db2.gz LUZUJBRCLNAISU-CLHCJZSGSA-N -3 0 622.620 1.301 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)C(C)(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169317839 562856060 /nfs/dbraw/zinc/85/60/60/562856060.db2.gz KUXFEOQDBMYRSW-RYFRCCFYSA-N -3 0 622.620 1.301 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(=O)CC)[C@H](C)Cc1ccccc1 ZINC000169317916 562856032 /nfs/dbraw/zinc/85/60/32/562856032.db2.gz CBYQLWPKODLTDL-VGXJNCPYSA-N -3 0 622.620 1.445 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](O)[C@H]1O)[C@@](OCCC)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169318478 562856101 /nfs/dbraw/zinc/85/61/01/562856101.db2.gz DCPWVAJQFFYHIY-NCMPBVGWSA-N -3 0 580.583 1.138 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169318801 562856117 /nfs/dbraw/zinc/85/61/17/562856117.db2.gz LQSQJFFZCOITOT-VGXJNCPYSA-N -3 0 622.620 1.301 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=S)NC(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169318903 562856123 /nfs/dbraw/zinc/85/61/23/562856123.db2.gz WHLBCNLGWROAJM-JKYIQJARSA-N -3 0 639.676 1.423 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)SC(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169318914 562856144 /nfs/dbraw/zinc/85/61/44/562856144.db2.gz HHYPVZULVJPYRC-JKYIQJARSA-N -3 0 640.660 1.990 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169319204 562856215 /nfs/dbraw/zinc/85/62/15/562856215.db2.gz PFXWSYSQHCYKRK-ABSJNCADSA-N -3 0 608.593 1.055 1 30 KDEFRL COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCCC1=CC(=O)c2ccccc2C1=O ZINC000169320102 562856369 /nfs/dbraw/zinc/85/63/69/562856369.db2.gz YYVHWEOWHBOWPK-VABKMULXSA-N -2 0 629.663 1.565 1 30 KDEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(N)=[NH2+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000169339054 562860366 /nfs/dbraw/zinc/86/03/66/562860366.db2.gz KNNHNZDBRYKYIB-IPMKNSEASA-N -2 0 543.662 1.933 1 30 KDEFRL CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](NC(N)=[NH2+])C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000169339057 562860367 /nfs/dbraw/zinc/86/03/67/562860367.db2.gz KNNHNZDBRYKYIB-GUDVDZBRSA-N -2 0 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/nfs/dbraw/zinc/86/43/60/562864360.db2.gz APZBFYKVPFJHQI-IGZAZQLVSA-N -2 0 766.786 1.094 1 30 KDEFRL Cc1cc([N-]S(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@H]([NH+](C)C)[C@@H]4C[C@@H]5C(=C([O-])c6c(O)cccc6[C@@]5(C)O)C(=O)[C@@]4(O)C3=O)cc2)no1 ZINC000169363744 562864354 /nfs/dbraw/zinc/86/43/54/562864354.db2.gz KTQQHHGREARLRP-ZHUJDFGWSA-N -3 0 709.734 1.583 1 30 KDEFRL CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-] ZINC000169366894 562864522 /nfs/dbraw/zinc/86/45/22/562864522.db2.gz HGCHVFOSRIRASP-LAJQIWBQSA-N -3 0 842.841 1.494 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCC(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169367574 562864591 /nfs/dbraw/zinc/86/45/91/562864591.db2.gz QHPOXTWJQVAYGP-DATXJHQRSA-N -3 0 608.637 1.775 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC(C)(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169372093 562864819 /nfs/dbraw/zinc/86/48/19/562864819.db2.gz DNXDEYKYKGVUMO-OFQJSXLUSA-N -3 0 636.647 1.691 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)NCc3ccccc3)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169372130 562864816 /nfs/dbraw/zinc/86/48/16/562864816.db2.gz BUJBWTCOVITYSE-IEDKEBSCSA-N -3 0 671.652 1.638 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169372223 562864838 /nfs/dbraw/zinc/86/48/38/562864838.db2.gz HVLJOPVZMQPKIF-WJBBGCLNSA-N -3 0 580.583 1.138 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)OC(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000169372260 562864834 /nfs/dbraw/zinc/86/48/34/562864834.db2.gz UQURNTDDZWGTJE-JKYIQJARSA-N -3 0 624.592 1.273 1 30 KDEFRL NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)CCc1ccc(C#Cc2ccccc2)cc1 ZINC000169701557 562868104 /nfs/dbraw/zinc/86/81/04/562868104.db2.gz AVFCHUYQSZAIFE-VXKWHMMOSA-N -2 0 507.543 1.204 1 30 KDEFRL CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000195796858 574419623 /nfs/dbraw/zinc/41/96/23/574419623.db2.gz WLDUTYVSAGSKIV-FPYRCNIWSA-N -4 0 907.767 1.415 1 30 endogenous,in-man KDEFRL CCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000197688097 574419700 /nfs/dbraw/zinc/41/97/00/574419700.db2.gz FASAKYLWSRDQOH-KFFZBGIPSA-N -4 0 917.762 1.357 1 30 endogenous,in-man KDEFRL C=C(C/C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-])C(C)C ZINC000199605350 574419720 /nfs/dbraw/zinc/41/97/20/574419720.db2.gz MPYXOYHSKAAPLW-GCSBRUAMSA-N -4 0 917.762 1.213 1 30 endogenous,in-man KDEFRL CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000230024251 574420106 /nfs/dbraw/zinc/42/01/06/574420106.db2.gz KQMZYOXOBSXMII-AFJYMVAMSA-N -4 0 893.740 1.025 1 30 endogenous,in-man KDEFRL CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000230024498 574420177 /nfs/dbraw/zinc/42/01/77/574420177.db2.gz MGNBGCRQQFMNBM-LBLYIRBVSA-N -4 0 919.778 1.581 1 30 endogenous,in-man KDEFRL CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000230024505 574420167 /nfs/dbraw/zinc/42/01/67/574420167.db2.gz MGNBGCRQQFMNBM-PLORHXHTSA-N -4 0 919.778 1.581 1 30 endogenous,in-man KDEFRL C=C(C/C=C(\C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1OP(=O)([O-])[O-])C(C)C ZINC000230026446 574420230 /nfs/dbraw/zinc/42/02/30/574420230.db2.gz MPYXOYHSKAAPLW-BDBPEVHTSA-N -4 0 917.762 1.213 1 30 endogenous,in-man KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CCCC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000253640281 562882553 /nfs/dbraw/zinc/88/25/53/562882553.db2.gz KDQLIIGACCCWEH-WUPWIMJXSA-N -3 0 622.620 1.445 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)C(C)(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000253640315 562882555 /nfs/dbraw/zinc/88/25/55/562882555.db2.gz KUXFEOQDBMYRSW-KYVCBFETSA-N -3 0 622.620 1.301 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)CC(C)C)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000253640385 562882561 /nfs/dbraw/zinc/88/25/61/562882561.db2.gz LQSQJFFZCOITOT-WUPWIMJXSA-N -3 0 622.620 1.301 1 30 KDEFRL C=C(CC[C@@]12O[C@@](C(=O)[O-])([C@H](OC(=O)[C@@H](C)CC)[C@H]1O)[C@@](O)(C(=O)[O-])[C@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1 ZINC000253640397 562882554 /nfs/dbraw/zinc/88/25/54/562882554.db2.gz LUZUJBRCLNAISU-QAZNMVSMSA-N -3 0 622.620 1.301 1 30 KDEFRL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@]6(C)C[C@H](COC6=O)[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000653816956 562913994 /nfs/dbraw/zinc/91/39/94/562913994.db2.gz DVUHTSLNNCBRQD-PMSCXAJXSA-N -2 0 834.953 1.944 1 30 KDEFRL O=C([O-])CCCOc1cccc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)[O-])cc3)c(=O)[nH]c2=O)c1 ZINC000653875545 562916617 /nfs/dbraw/zinc/91/66/17/562916617.db2.gz TWNCXCUPSVACQX-UHFFFAOYSA-N -2 0 505.483 1.607 1 30 KDEFRL