smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C)ccc1S(=O)(=O)[N-]C(=O)[C@@H](c1cn(C)c2cc(C(N)=O)ccc12)c1ccc2c(c1)OCO2 ZINC000001494385 561676570 /nfs/dbraw/zinc/67/65/70/561676570.db2.gz UEHPBBFVUYURNP-AREMUKBSSA-N -1 0 549.605 4.190 1 30 KIEFRM Cc1ccc(S(=O)(=O)[N-]n2c(-c3ccccc3)c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1 ZINC000001650955 561678521 /nfs/dbraw/zinc/67/85/21/561678521.db2.gz RDFKVITWWQRLSQ-UHFFFAOYSA-N -1 0 511.519 4.075 1 30 KIEFRM Cc1ccc(-c2c(C#N)c(-c3ccc([N+](=O)[O-])cc3)c(C#N)c(=O)n2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001650975 561678506 /nfs/dbraw/zinc/67/85/06/561678506.db2.gz XWVNFSYHGAUHLL-UHFFFAOYSA-N -1 0 525.546 4.383 1 30 KIEFRM COc1ccc(-c2c(C#N)c(-c3ccc(C)cc3)n([N-]S(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1 ZINC000001650977 561678474 /nfs/dbraw/zinc/67/84/74/561678474.db2.gz PQGVEWHCSXFGNX-UHFFFAOYSA-N -1 0 510.575 4.484 1 30 KIEFRM Cc1ccc(-c2c(C#N)c(-c3ccc(N(C)C)cc3)c(C#N)c(=O)n2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000001650979 561678517 /nfs/dbraw/zinc/67/85/17/561678517.db2.gz XLMQXESQFXLUBW-UHFFFAOYSA-N -1 0 509.591 4.232 1 30 KIEFRM CC(C)S(=O)(=O)[N-]C(=O)c1cccc(NC(=O)N[C@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)c1 ZINC000003918275 561685440 /nfs/dbraw/zinc/68/54/40/561685440.db2.gz MXAMTLFKQCXORY-XMMPIXPASA-N -1 0 539.658 4.223 1 30 KIEFRM COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)[N-]C(=O)NC1=O ZINC000003926117 561686600 /nfs/dbraw/zinc/68/66/00/561686600.db2.gz YDTQINPZBUBYRX-UHFFFAOYSA-N -1 0 538.516 4.193 1 30 KIEFRM C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)[O-])S(=O)(=O)c1ccc(F)cc1F ZINC000003926653 561686774 /nfs/dbraw/zinc/68/67/74/561686774.db2.gz SFYZZTOYFNNJMB-VWLOTQADSA-N -1 0 656.712 4.132 1 30 KIEFRM O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1 ZINC000003928064 561686905 /nfs/dbraw/zinc/68/69/05/561686905.db2.gz UDXKQFUGOHHYGE-VXKWHMMOSA-N -1 0 559.648 4.277 1 30 KIEFRM COC(=O)c1[n-]c2c(c1C(=O)OC)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000003929855 561687084 /nfs/dbraw/zinc/68/70/84/561687084.db2.gz CQAKDDZADOYBSC-JSRFKQPZSA-N -1 0 603.591 4.297 1 30 KIEFRM COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1 ZINC000003945732 561689886 /nfs/dbraw/zinc/68/98/86/561689886.db2.gz OFCTYBMKKTVKCR-QQTULTPQSA-N -1 0 506.507 4.414 1 30 in-vitro KIEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N2CCOCC2)cc1 ZINC000003959351 561691023 /nfs/dbraw/zinc/69/10/23/561691023.db2.gz MXYFVYAIXYKGHB-UHFFFAOYSA-N -1 0 522.689 4.434 1 30 KIEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN2C(=O)CN(C)C2=O)cc1 ZINC000003959366 561691085 /nfs/dbraw/zinc/69/10/85/561691085.db2.gz KTVAKYJUYIFQFY-UHFFFAOYSA-N -1 0 521.661 4.427 1 30 KIEFRM C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@@H](CN1CCOCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005824231 561698913 /nfs/dbraw/zinc/69/89/13/561698913.db2.gz ILJMWWAUQNNSAA-BXVFKTGJSA-N -1 0 575.687 4.242 1 30 KIEFRM C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@H](CN1CCOCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005824232 561698885 /nfs/dbraw/zinc/69/88/85/561698885.db2.gz ILJMWWAUQNNSAA-DSHYVKJXSA-N -1 0 575.687 4.242 1 30 KIEFRM Cc1cccc(C[C@H](NC(=O)c2ccc(F)cc2F)C(=O)N[C@H](C#N)CCCc2cccc(C(=O)[O-])c2)c1 ZINC000013470953 561713950 /nfs/dbraw/zinc/71/39/50/561713950.db2.gz GLLBDVNYTOOCRR-OZXSUGGESA-N -1 0 519.548 4.344 1 30 KIEFRM CSCC[C@@H](C(=O)[O-])N(C(=O)c1ccccc1)C1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 ZINC000013586737 561720525 /nfs/dbraw/zinc/72/05/25/561720525.db2.gz UUMDMVZLBXNSJJ-MHZLTWQESA-N -1 0 531.682 4.116 1 30 KIEFRM Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)CC3)C(=O)N[C@H](C#N)COCc2cccc(C(=O)[O-])c2)c1 ZINC000013587590 561720772 /nfs/dbraw/zinc/72/07/72/561720772.db2.gz YQJYIKXQLIGWFG-VPUSJEBWSA-N -1 0 511.578 4.071 1 30 KIEFRM [O-]c1c(I)cc(/C=N/Oc2cc(F)cc(F)c2)cc1I ZINC000013611125 561721855 /nfs/dbraw/zinc/72/18/55/561721855.db2.gz ATSXEUSKDLYJOY-NGYBGAFCSA-N -1 0 501.008 4.293 1 30 KIEFRM CCOCCn1c(COc2ccc(C=CC(=O)c3cc(-c4nn[nH]n4)ccc3[O-])cc2)nc2ccccc21 ZINC000013761570 561727793 /nfs/dbraw/zinc/72/77/93/561727793.db2.gz JVCPEXLEPXEVOW-UKTHLTGXSA-N -1 0 510.554 4.434 1 30 KIEFRM CCOCCn1c(COc2cccc(C=CC(=O)c3cc(-c4nn[nH]n4)ccc3[O-])c2)nc2ccccc21 ZINC000013761571 561727786 /nfs/dbraw/zinc/72/77/86/561727786.db2.gz JGYYMXKLRHYXTD-ZRDIBKRKSA-N -1 0 510.554 4.434 1 30 KIEFRM O=C([O-])[C@@H](CC#CCOc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000013862458 561734738 /nfs/dbraw/zinc/73/47/38/561734738.db2.gz MWPVYUMZDJJEOU-HSZRJFAPSA-N -1 0 514.397 4.320 1 30 KIEFRM O=C([O-])[C@H](CC#CCOc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1 ZINC000013862459 561734757 /nfs/dbraw/zinc/73/47/57/561734757.db2.gz MWPVYUMZDJJEOU-QHCPKHFHSA-N -1 0 514.397 4.320 1 30 KIEFRM COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(/C(=O)[O-])c2ccc3c(c2)OCO3)cc1 ZINC000013911377 560220944 /nfs/dbraw/zinc/22/09/44/560220944.db2.gz OFCTYBMKKTVKCR-LKUDQCMESA-N -1 0 506.507 4.414 1 30 in-vitro KIEFRM O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)c1cccs1 ZINC000014176453 561737336 /nfs/dbraw/zinc/73/73/36/561737336.db2.gz UDXKQFUGOHHYGE-FCHUYYIVSA-N -1 0 559.648 4.277 1 30 KIEFRM COC(=O)c1[n-]c2c(c1C(=O)OC)[C@]13C[C@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O ZINC000014286055 561739154 /nfs/dbraw/zinc/73/91/54/561739154.db2.gz CQAKDDZADOYBSC-UGAOPGRHSA-N -1 0 603.591 4.297 1 30 KIEFRM CCCC[C@@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-] ZINC000014286503 561739223 /nfs/dbraw/zinc/73/92/23/561739223.db2.gz SCTZVHRHWDIACG-QXTJKFAVSA-N -1 0 594.757 4.214 1 30 KIEFRM C=C[C@](C)(CO)c1c([O-])cc2c(c1O)C(=O)C1=C(C2=O)[C@H]2C[C@H](C)[C@@H](OC(=O)C(C)C)C[C@H]2C(C)(C)O1 ZINC000014612226 560222912 /nfs/dbraw/zinc/22/29/12/560222912.db2.gz NPKRLSYRZGLPCT-JFSPXNQOSA-N -1 0 512.599 4.206 1 30 in-vitro KIEFRM C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC ZINC000014947280 561744539 /nfs/dbraw/zinc/74/45/39/561744539.db2.gz WCKOPJZBWUAFCU-ZYVVXELTSA-N -1 0 617.562 4.167 1 30 KIEFRM O=S(=O)([N-]O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000014947960 561744857 /nfs/dbraw/zinc/74/48/57/561744857.db2.gz XSOOLQYDISZIKZ-UHFFFAOYSA-N -1 0 515.141 4.262 1 30 KIEFRM N#Cc1ccc2nc(N[C@@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)c3nc4ccccc4[nH]3)sc2c1 ZINC000014955234 561747388 /nfs/dbraw/zinc/74/73/88/561747388.db2.gz MIBJOQNZLGSJQS-GMAHTHKFSA-N -1 0 528.619 4.331 1 30 KIEFRM N#Cc1ccc2sc(N[C@@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)c3nc4ccccc4[nH]3)nc2c1 ZINC000014955242 561747379 /nfs/dbraw/zinc/74/73/79/561747379.db2.gz DQUJQIXZKWDPRR-GMAHTHKFSA-N -1 0 528.619 4.331 1 30 KIEFRM N#Cc1ccc2[nH]c([C@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)Nc3nc4ccccc4s3)nc2c1 ZINC000014955283 561747389 /nfs/dbraw/zinc/74/73/89/561747389.db2.gz KURDXZVTVJKSSE-GMAHTHKFSA-N -1 0 528.619 4.331 1 30 KIEFRM O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c1cccs1 ZINC000016051416 561753701 /nfs/dbraw/zinc/75/37/01/561753701.db2.gz DJLHSAXTGGXZPX-UNMCSNQZSA-N -1 0 560.632 4.326 1 30 in-vitro KIEFRM O=C1c2ccccc2C([O-])=C1C1=C2C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@H]2[C@@H](c2ccccn2)N1 ZINC000017545298 561755777 /nfs/dbraw/zinc/75/57/77/561755777.db2.gz DPGALCLDAHJUIH-SVFBPWRDSA-N -1 0 519.435 4.447 1 30 KIEFRM Cc1ccc(S(=O)(=O)[N-]C(=O)O[C@@H]2C(=O)c3cc(Br)ccc3O[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000017654149 561757175 /nfs/dbraw/zinc/75/71/75/561757175.db2.gz IWBDEZDTZABXOQ-XZOQPEGZSA-N -1 0 560.378 4.491 1 30 KIEFRM O=C(N=S(=O)([O-])c1ccc(F)cc1)O[C@@H]1C(=O)c2cc(Br)ccc2O[C@H]1c1ccc2c(c1)OCO2 ZINC000017654163 561757241 /nfs/dbraw/zinc/75/72/41/561757241.db2.gz UUUZLVGVVLXOFO-FCHUYYIVSA-N -1 0 564.341 4.321 1 30 KIEFRM C#CCN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])c2cccc([N+](=O)[O-])c2)c(F)c1 ZINC000025963631 561762848 /nfs/dbraw/zinc/76/28/48/561762848.db2.gz RHVARXUYIFCWPP-AREMUKBSSA-N -1 0 557.538 4.195 1 30 KIEFRM COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2cc3c(c(OC)c2)OCO3)cc1 ZINC000026011661 561765960 /nfs/dbraw/zinc/76/59/60/561765960.db2.gz DYQYSMVRLLQKSO-GFMRDNFCSA-N -1 0 536.533 4.422 1 30 KIEFRM COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1 ZINC000026013421 561765984 /nfs/dbraw/zinc/76/59/84/561765984.db2.gz KVMLOIHJNDCBKI-GFMRDNFCSA-N -1 0 506.507 4.414 1 30 KIEFRM O=C1[N-]C(=O)[C@](CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(=O)(=O)c2ccccn2)S1 ZINC000026028136 561766924 /nfs/dbraw/zinc/76/69/24/561766924.db2.gz MYJAMYPJPWFMJZ-KRWDZBQOSA-N -1 0 508.421 4.014 1 30 KIEFRM O=C1[N-]C(=O)[C@@](CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(=O)(=O)c2ccccn2)S1 ZINC000026028145 561766921 /nfs/dbraw/zinc/76/69/21/561766921.db2.gz MYJAMYPJPWFMJZ-QGZVFWFLSA-N -1 0 508.421 4.014 1 30 KIEFRM O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@@H](S)Cc2ccccc2)CCCC1 ZINC000026154793 561768092 /nfs/dbraw/zinc/76/80/92/561768092.db2.gz FUPIWNOUZITLIJ-UIOOFZCWSA-N -1 0 516.663 4.436 1 30 KIEFRM CCCC[C@@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-] ZINC000026386267 561784419 /nfs/dbraw/zinc/78/44/19/561784419.db2.gz SCTZVHRHWDIACG-SXSRJDHOSA-N -1 0 594.757 4.214 1 30 KIEFRM CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-] ZINC000026386271 561784372 /nfs/dbraw/zinc/78/43/72/561784372.db2.gz SCTZVHRHWDIACG-OHGFCYOYSA-N -1 0 594.757 4.214 1 30 KIEFRM CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-] ZINC000026386275 561784362 /nfs/dbraw/zinc/78/43/62/561784362.db2.gz SCTZVHRHWDIACG-ZVHMEQHSSA-N -1 0 594.757 4.214 1 30 KIEFRM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=NCc2ccccn2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000026390428 561785717 /nfs/dbraw/zinc/78/57/17/561785717.db2.gz FRBLHLSRAGISCU-NSOVKSMOSA-N -1 0 614.724 4.413 1 30 KIEFRM C=CC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc21)NC(=O)[C@@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-] ZINC000026396048 561787002 /nfs/dbraw/zinc/78/70/02/561787002.db2.gz BQRZRKOEVGKWNZ-MWUZNUMZSA-N -1 0 632.600 4.490 1 30 KIEFRM C=CC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc21)NC(=O)[C@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-] ZINC000026396053 561787033 /nfs/dbraw/zinc/78/70/33/561787033.db2.gz BQRZRKOEVGKWNZ-BVPJHWTISA-N -1 0 632.600 4.490 1 30 KIEFRM C=CC[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc21)NC(=O)[C@@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-] ZINC000026396058 561787044 /nfs/dbraw/zinc/78/70/44/561787044.db2.gz BQRZRKOEVGKWNZ-GVALYMNDSA-N -1 0 632.600 4.490 1 30 KIEFRM C=CC[C@@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc21)NC(=O)[C@H](CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)[O-] ZINC000026396062 561786990 /nfs/dbraw/zinc/78/69/90/561786990.db2.gz BQRZRKOEVGKWNZ-CZIWMOKQSA-N -1 0 632.600 4.490 1 30 KIEFRM CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)[C@@H](C)C(C)C)C(=O)[O-] ZINC000026398407 561787664 /nfs/dbraw/zinc/78/76/64/561787664.db2.gz IRJZUHPYCQITSB-LHQFNUPJSA-N -1 0 608.784 4.460 1 30 KIEFRM CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc21)NC(=O)[C@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)[C@@H](C)C(C)C)C(=O)[O-] ZINC000026398415 561787690 /nfs/dbraw/zinc/78/76/90/561787690.db2.gz IRJZUHPYCQITSB-APZDXEJTSA-N -1 0 608.784 4.460 1 30 KIEFRM CCCCc1nc(SC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026399655 561787989 /nfs/dbraw/zinc/78/79/89/561787989.db2.gz CGZGXKCZWGEHAR-UHFFFAOYSA-N -1 0 543.715 4.364 1 30 KIEFRM CCCCc1nc(SC)c(C(=O)NCC(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)([O-])=NC(=O)NCCC)cc1 ZINC000026404531 561789557 /nfs/dbraw/zinc/78/95/57/561789557.db2.gz OPKBKIRJNSQTDY-UHFFFAOYSA-N -1 0 615.778 4.168 1 30 KIEFRM COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1 ZINC000026405011 561789836 /nfs/dbraw/zinc/78/98/36/561789836.db2.gz LPVCQVVKSCDWLG-GDLZYMKVSA-N -1 0 631.707 4.252 1 30 KIEFRM COc1ccc(NC(=O)CO/N=C2\C=C\C=C/[C@H]3O[C@@H]3C[C@@H](C)OC(=O)c3c(O)cc([O-])c(Cl)c3C2)cc1 ZINC000026571051 561798141 /nfs/dbraw/zinc/79/81/41/561798141.db2.gz JVNSKDYNTNGTCA-GAAAHNEISA-N -1 0 542.972 4.142 1 30 KIEFRM N#Cc1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)[O-])cc2)c1 ZINC000026645595 561807356 /nfs/dbraw/zinc/80/73/56/561807356.db2.gz QPZMNXQBHCXEKU-DQEYMECFSA-N -1 0 572.470 4.497 1 30 KIEFRM C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ncccc3C#N)cc2)C(=O)[O-])CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000026648639 561807950 /nfs/dbraw/zinc/80/79/50/561807950.db2.gz BFLDDNSQCPEXPM-HOFKKMOUSA-N -1 0 587.485 4.282 1 30 KIEFRM CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@@H](c2ccc3c(c2)OCO3)n2nc(C(C)(C)C)ccc2=O)cc1 ZINC000026672103 561812661 /nfs/dbraw/zinc/81/26/61/561812661.db2.gz YTCPZBNWQWHVHW-XMMPIXPASA-N -1 0 511.600 4.328 1 30 KIEFRM CC(C)c1ccc(S(=O)(=O)[N-]C(=O)[C@H](c2ccc3c(c2)OCO3)n2nc(C(C)(C)C)ccc2=O)cc1 ZINC000026672107 561812618 /nfs/dbraw/zinc/81/26/18/561812618.db2.gz YTCPZBNWQWHVHW-DEOSSOPVSA-N -1 0 511.600 4.328 1 30 KIEFRM C=CC[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 ZINC000026740826 561818104 /nfs/dbraw/zinc/81/81/04/561818104.db2.gz IEFCHTLJLCKGBX-VWNXMTODSA-N -1 0 508.619 4.248 1 30 KIEFRM CC(C)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C ZINC000027091028 561837245 /nfs/dbraw/zinc/83/72/45/561837245.db2.gz UUWIYANOKPHUQZ-RBZQAINGSA-N -1 0 731.588 4.160 1 30 KIEFRM CC(C)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C ZINC000027091036 561837231 /nfs/dbraw/zinc/83/72/31/561837231.db2.gz UUWIYANOKPHUQZ-KMDXXIMOSA-N -1 0 731.588 4.160 1 30 KIEFRM CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)[N-]S(C)(=O)=O ZINC000027097762 561838199 /nfs/dbraw/zinc/83/81/99/561838199.db2.gz ALOLWRPDHLBHRP-SJOJHCRDSA-N -1 0 680.799 4.170 1 30 KIEFRM CC(C)[C@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C ZINC000027310278 561850564 /nfs/dbraw/zinc/85/05/64/561850564.db2.gz YGPYJEFIYYPEEE-HJOGWXRNSA-N -1 0 687.137 4.051 1 30 KIEFRM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)N=S(=O)([O-])c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000027318904 561852279 /nfs/dbraw/zinc/85/22/79/561852279.db2.gz MKKNBLPTPMOOKE-BKHJTQGXSA-N -1 0 716.817 4.312 1 30 KIEFRM CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000027321113 561852709 /nfs/dbraw/zinc/85/27/09/561852709.db2.gz OTFHREJRVNTPOQ-BKHJTQGXSA-N -1 0 701.802 4.290 1 30 KIEFRM Cc1cccc(C[C@H](Nc2ccc3c(c2)C(=O)OC3(C)C)C(=O)N[C@H](C#N)COCc2cccc(C(=O)[O-])c2)c1 ZINC000027412147 561856555 /nfs/dbraw/zinc/85/65/55/561856555.db2.gz DJLOPBNMNYCRDV-SQHAQQRYSA-N -1 0 541.604 4.347 1 30 KIEFRM Cc1cccc(C[C@H](NC(=O)c2ccc(Cl)cc2F)C(=O)N[C@H](C#N)COCc2cccc(C(=O)[O-])c2)c1 ZINC000027519212 561862906 /nfs/dbraw/zinc/86/29/06/561862906.db2.gz LBPPQMINXRJBEJ-RDGATRHJSA-N -1 0 537.975 4.052 1 30 KIEFRM O=c1[n-]c(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)n[nH]1 ZINC000027522252 561864403 /nfs/dbraw/zinc/86/44/03/561864403.db2.gz FYADPUQVZFJTEM-RBUKOAKNSA-N -1 0 520.405 4.391 1 30 KIEFRM COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(I)cc(I)c1[O-])C2 ZINC000027555378 561869289 /nfs/dbraw/zinc/86/92/89/561869289.db2.gz LQFYGZSNLWDHKX-ONNFQVAWSA-N -1 0 548.114 4.441 1 30 KIEFRM CC(C)[C@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)N(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C[C@@H]1CCCO1 ZINC000027731128 561881293 /nfs/dbraw/zinc/88/12/93/561881293.db2.gz 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COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCO ZINC000028018221 561897825 /nfs/dbraw/zinc/89/78/25/561897825.db2.gz PFRXWKQQCRIVDP-UHFFFAOYSA-N -1 0 561.620 4.033 1 30 KIEFRM COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC#CCO ZINC000028021407 561898544 /nfs/dbraw/zinc/89/85/44/561898544.db2.gz FPZOGKSKYWZFIO-UHFFFAOYSA-N -1 0 575.647 4.207 1 30 KIEFRM COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)NC1CCCCC1 ZINC000028023059 561898895 /nfs/dbraw/zinc/89/88/95/561898895.db2.gz HOPRHFCRDCRJAB-UHFFFAOYSA-N -1 0 666.757 4.059 1 30 KIEFRM C#CCOc1nc(-c2ccnc(CO)c2)nc([N-]S(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC ZINC000028023113 561899001 /nfs/dbraw/zinc/89/90/01/561899001.db2.gz SIPPOBLYWAIKGU-UHFFFAOYSA-N -1 0 561.620 4.163 1 30 KIEFRM COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccn1 ZINC000028023121 561898997 /nfs/dbraw/zinc/89/89/97/561898997.db2.gz ITRTVLHSTSAZIL-UHFFFAOYSA-N -1 0 689.751 4.459 1 30 KIEFRM C#CCOc1nc(-c2cnccn2)nc([N-]S(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC ZINC000028087892 561899455 /nfs/dbraw/zinc/89/94/55/561899455.db2.gz KFNDOUZZWQQGSC-UHFFFAOYSA-N -1 0 532.582 4.066 1 30 KIEFRM COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCC#CCOC(=O)Nc1ccccc1 ZINC000028090917 561899960 /nfs/dbraw/zinc/89/99/60/561899960.db2.gz CKAWNKDSMUUPOR-UHFFFAOYSA-N -1 0 660.709 4.249 1 30 KIEFRM C#CCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028093397 561900395 /nfs/dbraw/zinc/90/03/95/561900395.db2.gz CZMVLSIQNATTDI-UHFFFAOYSA-N -1 0 541.416 4.467 1 30 KIEFRM COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2cc3c(c(OC)c2)OCO3)cc1 ZINC000028097761 561901091 /nfs/dbraw/zinc/90/10/91/561901091.db2.gz BTEOYYDFLYMVQF-QQTULTPQSA-N -1 0 536.533 4.422 1 30 KIEFRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cccc(-c3ccccc3)c2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)[O-] ZINC000028097850 561901076 /nfs/dbraw/zinc/90/10/76/561901076.db2.gz 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/nfs/dbraw/zinc/95/32/77/561953277.db2.gz CXNKJTAQCJAWJI-PXCUSTRJSA-N -1 0 669.801 4.480 1 30 KIEFRM CCCCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c(O)cc1C3=O ZINC000028763549 561958832 /nfs/dbraw/zinc/95/88/32/561958832.db2.gz LCMVJWXILHLRGD-JAVXJAORSA-N -1 0 647.706 4.444 1 30 KIEFRM CCC(CC)NC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c(O)cc1C3=O ZINC000028763610 561958818 /nfs/dbraw/zinc/95/88/18/561958818.db2.gz PUZKQQDBYILTJP-RRDBNTQTSA-N -1 0 633.679 4.052 1 30 KIEFRM CCCCCNC(=S)N/N=C/c1cc2c(c(O)c1C(=O)[O-])-c1c(O)c3c(c(OC)c1CC2)C(=O)c1c(O)c(C)c(O)cc1C3=O ZINC000028764052 561958898 /nfs/dbraw/zinc/95/88/98/561958898.db2.gz RMBSIESIJDLVPL-PONZDJLKSA-N -1 0 633.679 4.053 1 30 KIEFRM COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)NC3CCC(C)CC3)cc1CC2 ZINC000028764188 561959064 /nfs/dbraw/zinc/95/90/64/561959064.db2.gz PVXYUNRWARNDNB-RHQFVSDJSA-N -1 0 659.717 4.442 1 30 KIEFRM COc1ccc(NC(=S)N/N=C/c2cc3c(c(O)c2C(=O)[O-])-c2c(O)c4c(c(OC)c2CC3)C(=O)c2c(O)c(C)c(O)cc2C4=O)cc1 ZINC000028764224 561959054 /nfs/dbraw/zinc/95/90/54/561959054.db2.gz LRRNOILDBGUAGO-RHQFVSDJSA-N -1 0 669.668 4.394 1 30 KIEFRM COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(O)c(C(=O)[O-])c(/C=N/NC(=S)Oc3ccccc3)cc1CC2 ZINC000028764280 561959045 /nfs/dbraw/zinc/95/90/45/561959045.db2.gz FASJZQXXYXOWKN-PONZDJLKSA-N -1 0 640.626 4.353 1 30 KIEFRM N#Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)[O-])cc1 ZINC000028766858 561959823 /nfs/dbraw/zinc/95/98/23/561959823.db2.gz FJTPRDFOASDXPB-DQEYMECFSA-N -1 0 572.470 4.497 1 30 KIEFRM O=C(CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccccc1)[N-]S(=O)(=O)c1ccccc1 ZINC000028767692 561960078 /nfs/dbraw/zinc/96/00/78/561960078.db2.gz PWPCFJHXESIUNA-KNBACEFHSA-N -1 0 527.639 4.011 1 30 KIEFRM O=C(CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1)[N-]S(=O)(=O)c1ccccc1 ZINC000028767695 561960089 /nfs/dbraw/zinc/96/00/89/561960089.db2.gz PWPCFJHXESIUNA-PEDUFTSNSA-N -1 0 527.639 4.011 1 30 KIEFRM CCc1ccc(C=C2SC(N[C@H](C(=O)[N-]S(=O)(=O)c3cccc(C(=O)OC)c3)c3ccc(F)cc3)=NC2=O)o1 ZINC000028822374 561966955 /nfs/dbraw/zinc/96/69/55/561966955.db2.gz QZQUILIPEAJIIG-BHJKQYKASA-N -1 0 571.608 4.414 1 30 KIEFRM CCc1ccc(C=C2SC(N[C@H](CS(=O)(=O)[N-]C(=O)c3ccccc3)c3ccccc3)=NC2=O)o1 ZINC000028822378 561966957 /nfs/dbraw/zinc/96/69/57/561966957.db2.gz PZZYRYWRAIGKAC-JHRFGPFWSA-N -1 0 509.609 4.478 1 30 KIEFRM Cc1cc(OC/C=C\[C@@H](C#CCN2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)[O-] ZINC000028823280 561967888 /nfs/dbraw/zinc/96/78/88/561967888.db2.gz TURWXHMBZBAIQB-VEBBDIFPSA-N -1 0 514.416 4.275 1 30 KIEFRM Cc1cc(OC/C=C\[C@H](C#CCN2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)[O-] ZINC000028823281 561967846 /nfs/dbraw/zinc/96/78/46/561967846.db2.gz TURWXHMBZBAIQB-OMUFJYGLSA-N -1 0 514.416 4.275 1 30 KIEFRM CC(C)(C)c1ccc(-n2nnnc2SCC(=O)Nc2ccc(C#CC(=O)[O-])cc2Cl)c(Cl)c1 ZINC000028823595 561968255 /nfs/dbraw/zinc/96/82/55/561968255.db2.gz OKDKQGCRSIBHSQ-UHFFFAOYSA-N -1 0 504.399 4.434 1 30 KIEFRM O=C([O-])CC#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1 ZINC000028823614 561968350 /nfs/dbraw/zinc/96/83/50/561968350.db2.gz ZOSPYFFFYNDONY-UHFFFAOYSA-N -1 0 502.383 4.404 1 30 KIEFRM CC(C)N(CCCCOCC(=O)[N-]S(=O)(=O)N1CCOCC1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 ZINC000028875905 561975529 /nfs/dbraw/zinc/97/55/29/561975529.db2.gz PYKJCHOBFJYKNO-UHFFFAOYSA-N -1 0 567.712 4.356 1 30 KIEFRM CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)S(C)(=O)=O)cc1 ZINC000028877075 561975899 /nfs/dbraw/zinc/97/58/99/561975899.db2.gz PJZKPPZVKGXYOU-UHFFFAOYSA-N -1 0 516.707 4.424 1 30 KIEFRM COc1ccc2c(c1)nc(-c1ccccc1)cc2O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)[N-]S(=O)(=O)C4CC4)C[C@H]3/C=C/CCCCN(N)C(=O)[C@@H]2C1 ZINC000028877277 561976043 /nfs/dbraw/zinc/97/60/43/561976043.db2.gz NATIFOVSFUGKDU-PPMUWOHBSA-N -1 0 687.819 4.450 1 30 KIEFRM CN(C)C(=O)Cn1c2cc(C(=O)[N-]S(=O)(=O)N(C)C)ccc2c(C2CCCCC2)c1-c1ccoc1 ZINC000028949757 561980930 /nfs/dbraw/zinc/98/09/30/561980930.db2.gz YUYBZNZVUPKOOX-UHFFFAOYSA-N -1 0 500.621 4.148 1 30 KIEFRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3cccc(Cl)c3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000029046178 561992869 /nfs/dbraw/zinc/99/28/69/561992869.db2.gz VJBGSCHUYJPYBV-MWNFSZGBSA-N -1 0 730.288 4.334 1 30 KIEFRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccc(Cl)cc3)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000029046340 561992855 /nfs/dbraw/zinc/99/28/55/561992855.db2.gz WMMVBUANKTVMNK-MWNFSZGBSA-N -1 0 730.288 4.334 1 30 KIEFRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3ccccc3Cl)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000029046343 561992830 /nfs/dbraw/zinc/99/28/30/561992830.db2.gz HBJXFUGKMMKTHC-CCCOLNMFSA-N -1 0 730.288 4.334 1 30 KIEFRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2cc(-c3cccc4ccccc43)nn2)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)[O-] ZINC000029047008 561993123 /nfs/dbraw/zinc/99/31/23/561993123.db2.gz RDPFFBMHKBUQAX-YMZAHGEUSA-N -1 0 642.757 4.469 1 30 KIEFRM CC(C)CCn1nc(-c2cccs2)c(=O)c(C2=NS(=O)(=O)c3cc(C4=CCCC4=O)ccc3N2)c1[O-] ZINC000029128827 562001259 /nfs/dbraw/zinc/00/12/59/562001259.db2.gz PDQUEBRIMFSMSL-UHFFFAOYSA-N -1 0 524.624 4.031 1 30 KIEFRM COc1cc([C@@H](c2c(O)c(O)c3ccccc3c2O)C2=C([O-])c3ccccc3C(=O)C2=O)cc(Br)c1O ZINC000029236426 562009687 /nfs/dbraw/zinc/00/96/87/562009687.db2.gz BAUQRLNMEGBJFJ-OSOCVKALSA-N -1 0 563.356 4.195 1 30 KIEFRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc32)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c1ccccc1)C(C)C)C(=O)[O-] ZINC000029347566 562016499 /nfs/dbraw/zinc/01/64/99/562016499.db2.gz JREHSFNIWKRTPY-GTCYTXIXSA-N -1 0 717.823 4.414 1 30 KIEFRM COc1cc(C/C(C(=O)c2ccc3c(c2)OCO3)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC ZINC000029480643 562027276 /nfs/dbraw/zinc/02/72/76/562027276.db2.gz ATSWUMLNRALZCC-ULJHMMPZSA-N -1 0 534.546 4.410 1 30 KIEFRM CC(C)[C@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C ZINC000029483090 562027734 /nfs/dbraw/zinc/02/77/34/562027734.db2.gz UUWIYANOKPHUQZ-HJOGWXRNSA-N -1 0 731.588 4.160 1 30 in-vivo KIEFRM CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F ZINC000029545233 562029576 /nfs/dbraw/zinc/02/95/76/562029576.db2.gz YGPYJEFIYYPEEE-VXNXHJTFSA-N -1 0 687.137 4.051 1 30 KIEFRM COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555760 562032045 /nfs/dbraw/zinc/03/20/45/562032045.db2.gz NHPIDUPPBQZYIV-GQZHKIKZSA-N -1 0 705.532 4.129 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)[O-])cc1 ZINC000034621351 562039315 /nfs/dbraw/zinc/03/93/15/562039315.db2.gz OPSGGAROSGLASJ-MHZLTWQESA-N -1 0 518.591 4.123 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(OCc4ccccc4)cc23)C(=O)[O-])cc1 ZINC000034621352 562039310 /nfs/dbraw/zinc/03/93/10/562039310.db2.gz OPSGGAROSGLASJ-HHHXNRCGSA-N -1 0 518.591 4.123 1 30 KIEFRM NS(=O)(=O)c1nnc(NC(=O)CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)s1 ZINC000034718126 562040420 /nfs/dbraw/zinc/04/04/20/562040420.db2.gz PCRGKARMHSDINF-UHFFFAOYSA-N -1 0 697.349 4.480 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[O-])cc1 ZINC000035851023 562045495 /nfs/dbraw/zinc/04/54/95/562045495.db2.gz KSOITDQDVXPBED-AREMUKBSSA-N -1 0 502.592 4.066 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)[O-])cc1 ZINC000035874119 562045627 /nfs/dbraw/zinc/04/56/27/562045627.db2.gz OJBSWIIISXMJGA-AREMUKBSSA-N -1 0 520.582 4.205 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(C)cc3)c3ccccc23)C(=O)[O-])cc1 ZINC000035975175 562046069 /nfs/dbraw/zinc/04/60/69/562046069.db2.gz VLOCVPZJBFHFHN-HHHXNRCGSA-N -1 0 516.619 4.374 1 30 KIEFRM N#Cc1ccc2[nH]c([C@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2c1 ZINC000036088587 562046422 /nfs/dbraw/zinc/04/64/22/562046422.db2.gz MVJVTJMEHPNMCJ-VMPREFPWSA-N -1 0 611.705 4.255 1 30 KIEFRM N#Cc1ccc2[nH]c([C@@H](Cc3ccc([C@@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2c1 ZINC000036088590 562046432 /nfs/dbraw/zinc/04/64/32/562046432.db2.gz MVJVTJMEHPNMCJ-WDYNHAJCSA-N -1 0 611.705 4.255 1 30 KIEFRM N#Cc1ccc2[nH]c([C@H](Cc3ccc([C@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2c1 ZINC000036088593 562046413 /nfs/dbraw/zinc/04/64/13/562046413.db2.gz MVJVTJMEHPNMCJ-URLMMPGGSA-N -1 0 611.705 4.255 1 30 KIEFRM N#Cc1ccc2[nH]c([C@@H](Cc3ccc([C@H]4CC(=O)[N-]S4(=O)=O)cc3)NS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc2c1 ZINC000036088596 562046376 /nfs/dbraw/zinc/04/63/76/562046376.db2.gz MVJVTJMEHPNMCJ-FQLXRVMXSA-N -1 0 611.705 4.255 1 30 KIEFRM COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2([N-]C(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1 ZINC000036161679 562048935 /nfs/dbraw/zinc/04/89/35/562048935.db2.gz SKFSBVUDHVCHTK-LLVKDONJSA-N -1 0 520.401 4.442 1 30 KIEFRM C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)[O-] ZINC000036175434 562048954 /nfs/dbraw/zinc/04/89/54/562048954.db2.gz YLMFCHMPSNYJTO-JWVJBEDASA-N -1 0 631.686 4.415 1 30 KIEFRM Cc1cc(C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc(C)c1OCc1ccccc1 ZINC000036185316 562050699 /nfs/dbraw/zinc/05/06/99/562050699.db2.gz OZQSSEDRYOVLSY-LOSJGSFVSA-N -1 0 520.651 4.113 1 30 KIEFRM Cc1cc(C(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc(C)c1OCc1ccccc1 ZINC000036185318 562050730 /nfs/dbraw/zinc/05/07/30/562050730.db2.gz OZQSSEDRYOVLSY-JWQCQUIFSA-N -1 0 520.651 4.113 1 30 KIEFRM CCCc1nc2c(nc(C)cc2C)n1Cc1ccc(C2=C(C(=O)[N-]S(C)(=O)=O)C(=O)c3ccccc32)cc1 ZINC000036222495 562051749 /nfs/dbraw/zinc/05/17/49/562051749.db2.gz YMDLXPXGHMQDOO-UHFFFAOYSA-N -1 0 528.634 4.123 1 30 KIEFRM CCCCCCCC(=O)OC[C@H](NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1)C(=O)[O-] ZINC000036242873 562052243 /nfs/dbraw/zinc/05/22/43/562052243.db2.gz ZNXJIHCNBDIFBD-QHCPKHFHSA-N -1 0 528.602 4.218 1 30 KIEFRM CCCCCCCC(=O)OC[C@@H](NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1)C(=O)[O-] ZINC000036242875 562052262 /nfs/dbraw/zinc/05/22/62/562052262.db2.gz ZNXJIHCNBDIFBD-HSZRJFAPSA-N -1 0 528.602 4.218 1 30 KIEFRM CC(C)[C@@H](NC(=O)CN(C[C@@H]1CCCO1)C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F ZINC000037858610 562062126 /nfs/dbraw/zinc/06/21/26/562062126.db2.gz IZRWUYKELPJMQS-RNJDCESWSA-N -1 0 731.190 4.068 1 30 KIEFRM CC(C)[C@@H](NC(=O)CN(C[C@H]1CCCO1)C(=O)[C@@H](NC(=O)c1ccc(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)C(F)(F)F ZINC000037858611 562062140 /nfs/dbraw/zinc/06/21/40/562062140.db2.gz IZRWUYKELPJMQS-MVNQZMKCSA-N -1 0 731.190 4.068 1 30 KIEFRM CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(S(=O)(=O)c1ccc(C(=O)[O-])cc1)C[C@H]2c1ccc(C#N)cc1 ZINC000037858955 562062152 /nfs/dbraw/zinc/06/21/52/562062152.db2.gz LYDRSMBADUZQIU-WNCULLNHSA-N -1 0 599.452 4.189 1 30 KIEFRM COc1cc(OCC(=O)N2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)[O-])cc2)cc1-c1cccs1 ZINC000038461991 562071999 /nfs/dbraw/zinc/07/19/99/562071999.db2.gz ZUUDRENIIPRABM-CMDGGOBGSA-N -1 0 507.564 4.256 1 30 KIEFRM CS(=O)(=O)[N-]C(=O)CCn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000038805343 562072272 /nfs/dbraw/zinc/07/22/72/562072272.db2.gz DOAXPKHKQSQJOY-UHFFFAOYSA-N -1 0 511.943 4.010 1 30 KIEFRM N#Cc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)[O-])cc2)c1 ZINC000040576851 562078249 /nfs/dbraw/zinc/07/82/49/562078249.db2.gz NCTNXSJBPSRMBH-UHFFFAOYSA-N -1 0 500.330 4.072 1 30 KIEFRM CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C([O-])[C@H](OC)NC1=O ZINC000040682946 562078992 /nfs/dbraw/zinc/07/89/92/562078992.db2.gz XTFVFFOWVOQECG-WHKIFYRSSA-N -1 0 515.691 4.231 1 30 KIEFRM C=C(C)[C@@H](O)CC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O)[C@@]4(C)C(=O)OC ZINC000042803393 562088201 /nfs/dbraw/zinc/08/82/01/562088201.db2.gz KALMVCDXDQYBPA-ZZZHHLRKSA-N -1 0 532.718 4.328 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)[O-])cc1 ZINC000042805043 562088972 /nfs/dbraw/zinc/08/89/72/562088972.db2.gz JUSNXCIZGYMOPC-MHZLTWQESA-N -1 0 532.618 4.075 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3ccc(OC)cc3)c3ccccc23)C(=O)[O-])cc1 ZINC000042805048 562088981 /nfs/dbraw/zinc/08/89/81/562088981.db2.gz JUSNXCIZGYMOPC-HHHXNRCGSA-N -1 0 532.618 4.075 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(Cc3cccc(C#N)c3)c3ccc(OC)cc23)C(=O)[O-])cc1 ZINC000042805155 562089072 /nfs/dbraw/zinc/08/90/72/562089072.db2.gz XEZQMDSCWDKLHC-LJAQVGFWSA-N -1 0 571.655 4.255 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c(C)n(Cc3cccc(C#N)c3)c3ccc(OC)cc23)C(=O)[O-])cc1 ZINC000042805160 562089074 /nfs/dbraw/zinc/08/90/74/562089074.db2.gz XEZQMDSCWDKLHC-GDLZYMKVSA-N -1 0 571.655 4.255 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(Cc3ccc4c(c3)OCO4)c3ccc(OC)cc23)C(=O)[O-])cc1 ZINC000042806072 562089426 /nfs/dbraw/zinc/08/94/26/562089426.db2.gz QMJAKLBJRYFPPQ-MHZLTWQESA-N -1 0 590.654 4.112 1 30 KIEFRM CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c(C)n(Cc3ccc4c(c3)OCO4)c3ccc(OC)cc23)C(=O)[O-])cc1 ZINC000042806079 562089427 /nfs/dbraw/zinc/08/94/27/562089427.db2.gz QMJAKLBJRYFPPQ-HHHXNRCGSA-N -1 0 590.654 4.112 1 30 KIEFRM CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(cccc4C#N)o3)cn2)cc1)C(=O)[O-] ZINC000043069774 562645532 /nfs/dbraw/zinc/64/55/32/562645532.db2.gz XDMVXFHJJTUNSB-DEOSSOPVSA-N -1 0 518.551 4.006 1 30 KIEFRM CCCCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cccc(-c3ccccc3)n2)CC1 ZINC000043076209 562645685 /nfs/dbraw/zinc/64/56/85/562645685.db2.gz OYFOHOVAGOABME-SANMLTNESA-N -1 0 552.672 4.353 1 30 KIEFRM Cc1ccc(-c2nn(Cc3n[n-]c(=S)n3-c3ccc(F)cc3)c(=O)n2N=Cc2ccc(F)cc2)cc1 ZINC000043078490 562645768 /nfs/dbraw/zinc/64/57/68/562645768.db2.gz QLBZOYNUYSCRCX-CCVNUDIWSA-N -1 0 503.538 4.472 1 30 KIEFRM Cc1cc(-c2ccc(=O)n(-c3ccc(S(=O)([O-])=NC(=O)NC4CCCCC4)cc3)n2)ccc1Cl ZINC000043079098 562645785 /nfs/dbraw/zinc/64/57/85/562645785.db2.gz SMSIFTQDFHPMOZ-UHFFFAOYSA-N -1 0 501.008 4.386 1 30 KIEFRM CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)[N-]S(=O)(=O)Cc3ccc(C(C)C)cc3)CC2)nc1C ZINC000043151850 562646372 /nfs/dbraw/zinc/64/63/72/562646372.db2.gz MRWKTKIMIMOEBX-UHFFFAOYSA-N -1 0 512.632 4.265 1 30 KIEFRM N#Cc1sc(N[C@H]2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cn4nc(C(=O)[O-])cc34)C2)nc1N ZINC000043201670 562646912 /nfs/dbraw/zinc/64/69/12/562646912.db2.gz VLUFCCGODLLKEF-LBPRGKRZSA-N -1 0 529.413 4.393 1 30 KIEFRM N#Cc1sc(N[C@@H]2CCCN(c3nc(-c4ccc(Cl)cc4Cl)cn4nc(C(=O)[O-])cc34)C2)nc1N ZINC000043201671 562646909 /nfs/dbraw/zinc/64/69/09/562646909.db2.gz VLUFCCGODLLKEF-GFCCVEGCSA-N -1 0 529.413 4.393 1 30 KIEFRM O=C([N-]CCCCCc1nn[nH]n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000043450339 562648578 /nfs/dbraw/zinc/64/85/78/562648578.db2.gz XOVCSUACUGFQOK-UHFFFAOYSA-N -1 0 551.254 4.403 1 30 KIEFRM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(Cl)cc4Cl)CC3)cc21 ZINC000043532000 562649232 /nfs/dbraw/zinc/64/92/32/562649232.db2.gz JJTJWAQWXJJSKU-XHLNEMQHSA-N -1 0 535.403 4.338 1 30 KIEFRM C=CCCC(=O)N[C@@H]1[C@@H](OS(=O)(=O)[O-])[C@H](O)[C@@H](CO)O[C@@H]1OCCCCCCCCCCCCCCCC ZINC000043544039 562649596 /nfs/dbraw/zinc/64/95/96/562649596.db2.gz ZHAPAMBJKKTWEB-GDFOLFDLSA-N -1 0 565.770 4.201 1 30 KIEFRM C=C(C)[C@@H](O)Cc1c2c(c3c(c1O)C(=O)C1=C[C@@]4(OC)C[C@@H]5C(C)(C)O[C@](C/C=C(/C)C(=O)[O-])(C4=O)[C@]15O3)C(C)(C)[C@@H](C)O2 ZINC000044307260 562653933 /nfs/dbraw/zinc/65/39/33/562653933.db2.gz HNSYUDVBSKCUEM-ZLQYVBNTSA-N -1 0 608.684 4.127 1 30 KIEFRM C=C(C)[C@H](O)Cc1c2c(c3c(c1O)C(=O)C1=C[C@@]4(OC)C[C@@H]5C(C)(C)O[C@](C/C=C(/C)C(=O)[O-])(C4=O)[C@]15O3)C(C)(C)[C@@H](C)O2 ZINC000044307264 562653943 /nfs/dbraw/zinc/65/39/43/562653943.db2.gz HNSYUDVBSKCUEM-IBDIFVNVSA-N -1 0 608.684 4.127 1 30 KIEFRM C=C(C)[C@H](O)CC[C@@H](C(=O)[O-])[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O)[C@@]4(C)C(=O)OC ZINC000044351639 562654756 /nfs/dbraw/zinc/65/47/56/562654756.db2.gz KALMVCDXDQYBPA-WQXOJWCKSA-N -1 0 532.718 4.328 1 30 KIEFRM COc1ccc(NC(=S)N=S(=O)([O-])c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000044360596 562655596 /nfs/dbraw/zinc/65/55/96/562655596.db2.gz CEWFAYSSYYCPKN-UHFFFAOYSA-N -1 0 584.539 4.065 1 30 KIEFRM C=CCOC(=O)N[C@H]1c2cc(OCOCCOC)ccc2N(C(=O)c2ccc(-c3ccccc3)cc2)[C@@H](CC(=O)[O-])[C@@H]1O ZINC000044361698 562655774 /nfs/dbraw/zinc/65/57/74/562655774.db2.gz OUOABRRGSOMBOR-BKHJTQGXSA-N -1 0 590.629 4.171 1 30 KIEFRM C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@@H](O)C[C@H](C)C(=O)[O-])C[C@@H](O)[C@@]32C)[C@@]1(C)CCC(=O)OC ZINC000044386976 562656020 /nfs/dbraw/zinc/65/60/20/562656020.db2.gz NIGRBWYNYOEGOL-GHCQZPIQSA-N -1 0 544.685 4.000 1 30 KIEFRM C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@@H](O)C[C@@H](C)C(=O)[O-])C[C@@H](O)[C@@]32C)[C@@]1(C)CCC(=O)OC ZINC000044386979 562656014 /nfs/dbraw/zinc/65/60/14/562656014.db2.gz NIGRBWYNYOEGOL-ZAARIGPMSA-N -1 0 544.685 4.000 1 30 KIEFRM C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@H](O)C[C@H](C)C(=O)[O-])C[C@@H](O)[C@@]32C)[C@@]1(C)CCC(=O)OC ZINC000044386982 562656032 /nfs/dbraw/zinc/65/60/32/562656032.db2.gz NIGRBWYNYOEGOL-AUOUXQAUSA-N -1 0 544.685 4.000 1 30 KIEFRM C=C(C)[C@@H]1C[C@H]2O[C@@]23C(=CC(=O)[C@]2(C)[C@@H](/C(C)=C\[C@H](O)C[C@@H](C)C(=O)[O-])C[C@@H](O)[C@@]32C)[C@@]1(C)CCC(=O)OC ZINC000044386985 562656016 /nfs/dbraw/zinc/65/60/16/562656016.db2.gz NIGRBWYNYOEGOL-SJTBMEJESA-N -1 0 544.685 4.000 1 30 KIEFRM NC(=O)Cc1ccc(S(=O)(=O)c2c[nH]c3cccc(OCC(=O)[N-]S(=O)(=O)c4cc(Cl)c(Cl)s4)c32)cc1 ZINC000044405545 562656708 /nfs/dbraw/zinc/65/67/08/562656708.db2.gz BHXXLIORSYABJI-UHFFFAOYSA-N -1 0 602.499 4.121 1 30 KIEFRM C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 ZINC000044417769 562657200 /nfs/dbraw/zinc/65/72/00/562657200.db2.gz ACWOFCGWVYPIOV-NZDJRGLDSA-N -1 0 504.708 4.004 1 30 KIEFRM CC(C)Cc1c(C(=O)C(N)=O)c2c(cccc2OCC(=O)[N-]S(=O)(=O)c2ccccc2)n1Cc1ccccc1 ZINC000044431195 562657775 /nfs/dbraw/zinc/65/77/75/562657775.db2.gz PHHHCTZAZHLGJE-UHFFFAOYSA-N -1 0 547.633 4.280 1 30 KIEFRM COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1S(=O)(=O)CCCCCCC(=O)NO ZINC000045357254 562661962 /nfs/dbraw/zinc/66/19/62/562661962.db2.gz FMDQBAXOPXWFEH-UHFFFAOYSA-N -1 0 510.975 4.404 1 30 KIEFRM COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(cc(C=NNc3ccc([N+](=O)[O-])cc3)c(C(=O)[O-])c1O)CC2 ZINC000049650021 562667932 /nfs/dbraw/zinc/66/79/32/562667932.db2.gz JMWQPEKSAHEQEM-RRDBNTQTSA-N -1 0 625.546 4.419 1 30 KIEFRM COc1cccc(OC)c1-c1ccc(C[C@H](NC(=NCC(F)(F)F)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000049654776 562668116 /nfs/dbraw/zinc/66/81/16/562668116.db2.gz DHLWZPYEINGBFR-GOTSBHOMSA-N -1 0 605.635 4.380 1 30 KIEFRM CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])O[C@H](C)[C@H]([NH3+])C(=O)[O-] ZINC000049670140 562668203 /nfs/dbraw/zinc/66/82/03/562668203.db2.gz HDZUITQPPRNQFX-SJBKTWHCSA-N -1 0 511.593 4.306 1 30 KIEFRM CCCCCCCCCCCCCCCCCC(=O)NC[C@@H](O)CO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-] ZINC000049678233 562668460 /nfs/dbraw/zinc/66/84/60/562668460.db2.gz OEYPXDOEPOLHRW-YADHBBJMSA-N -1 0 524.636 4.271 1 30 KIEFRM CCCCCCCc1ccc(NC(=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)cc1 ZINC000049683114 562669259 /nfs/dbraw/zinc/66/92/59/562669259.db2.gz RQIIIOLCSXYOBO-CUNXSJBXSA-N -1 0 639.643 4.443 1 30 KIEFRM CCCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000049708762 562671082 /nfs/dbraw/zinc/67/10/82/562671082.db2.gz RMSZIJIPUBFUIG-UHFFFAOYSA-N -1 0 529.609 4.116 1 30 KIEFRM 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CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)n2cnnn2)cc1 ZINC000096283723 562794894 /nfs/dbraw/zinc/79/48/94/562794894.db2.gz OKMFBBITYXHUCR-UHFFFAOYSA-N -1 0 626.621 4.248 1 30 KIEFRM C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](COC(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)[N-]S(=O)(=O)C1CC1 ZINC000096900075 562796733 /nfs/dbraw/zinc/79/67/33/562796733.db2.gz MOGCCHABHGMHEF-SYYNPJOTSA-N -1 0 785.961 4.280 1 30 KIEFRM CCCCCCCCCCCC/C=C/[C@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](S(=O)(=O)[O-])[C@@H]1O)NC(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000096900336 562796837 /nfs/dbraw/zinc/79/68/37/562796837.db2.gz AWMYAMOXGMZWDS-HQPIISCUSA-N -1 0 687.937 4.018 1 30 KIEFRM CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](S(=O)(=O)[O-])[C@@H]1O)NC(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000096900337 562796828 /nfs/dbraw/zinc/79/68/28/562796828.db2.gz AWMYAMOXGMZWDS-YADVYQDWSA-N -1 0 687.937 4.018 1 30 KIEFRM 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