smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C/C=C/c1cc2c(Br)c3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OC)C3=O)C1=O ZINC000003917856 561685297 /nfs/dbraw/zinc/68/52/97/561685297.db2.gz VSOMBZPSHIEFJN-MHSJTTIKSA-N 0 2 618.392 4.169 1 30 KIEFLN C/C=C/C=C/c1cc2c(I)c3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OC)C3=O)C1=O ZINC000003917858 561685303 /nfs/dbraw/zinc/68/53/03/561685303.db2.gz BMFHUAJOZRXTNO-MHSJTTIKSA-N 0 2 665.392 4.011 1 30 KIEFLN C/C=C/C=C/c1cc2c(Cl)c3c(c(O)c2c(=O)[nH]1)[C@@]1(CC3)C(=O)c2c(c(O)c3c(c2O)C(=O)C=C(OC)C3=O)C1=O ZINC000003917859 561685285 /nfs/dbraw/zinc/68/52/85/561685285.db2.gz BLIFBEZATKSZCT-MHSJTTIKSA-N 0 2 573.941 4.060 1 30 KIEFLN COCCC1(Oc2ccc(Oc3ccc(-c4nc(-c5ccc(C#N)cc5)co4)cc3)cc2)C(=O)NC(=O)NC1=O ZINC000003926117 561686602 /nfs/dbraw/zinc/68/66/02/561686602.db2.gz YDTQINPZBUBYRX-UHFFFAOYSA-N 0 2 538.516 4.193 1 30 KIEFLN C#CCN(c1c[nH+]c(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)[O-])S(=O)(=O)c1ccc(F)cc1F ZINC000003926653 561686776 /nfs/dbraw/zinc/68/67/76/561686776.db2.gz SFYZZTOYFNNJMB-VWLOTQADSA-N 0 2 656.712 4.132 1 30 KIEFLN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@@H](C[NH+]1CCOCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005824231 561698915 /nfs/dbraw/zinc/69/89/15/561698915.db2.gz ILJMWWAUQNNSAA-BXVFKTGJSA-N 0 2 575.687 4.242 1 30 KIEFLN C/C(=N\NS(=O)(=O)c1ccc(C)cc1)[C@H](C[NH+]1CCOCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005824232 561698887 /nfs/dbraw/zinc/69/88/87/561698887.db2.gz ILJMWWAUQNNSAA-DSHYVKJXSA-N 0 2 575.687 4.242 1 30 KIEFLN CCOCCn1c(COc2ccc(C=CC(=O)c3cc(-c4nn[nH]n4)ccc3O)cc2)nc2ccccc21 ZINC000013761570 561727794 /nfs/dbraw/zinc/72/77/94/561727794.db2.gz JVCPEXLEPXEVOW-UKTHLTGXSA-N 0 2 510.554 4.434 1 30 KIEFLN CCOCCn1c(COc2cccc(C=CC(=O)c3cc(-c4nn[nH]n4)ccc3O)c2)nc2ccccc21 ZINC000013761571 561727787 /nfs/dbraw/zinc/72/77/87/561727787.db2.gz JGYYMXKLRHYXTD-ZRDIBKRKSA-N 0 2 510.554 4.434 1 30 KIEFLN O=C1c2ccccc2C(=O)C1=C1N[C@H](c2ccccn2)c2c(O)n(-c3ccc(OC(F)(F)F)cc3)c(O)c21 ZINC000017545298 561755779 /nfs/dbraw/zinc/75/57/79/561755779.db2.gz DPGALCLDAHJUIH-SVFBPWRDSA-N 0 2 519.435 4.447 1 30 KIEFLN O=C1NC(=O)[C@](CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(=O)(=O)c2ccccn2)S1 ZINC000026028136 561766925 /nfs/dbraw/zinc/76/69/25/561766925.db2.gz MYJAMYPJPWFMJZ-KRWDZBQOSA-N 0 2 508.421 4.014 1 30 KIEFLN O=C1NC(=O)[C@@](CC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(S(=O)(=O)c2ccccn2)S1 ZINC000026028145 561766922 /nfs/dbraw/zinc/76/69/22/561766922.db2.gz MYJAMYPJPWFMJZ-QGZVFWFLSA-N 0 2 508.421 4.014 1 30 KIEFLN CCCCc1nc(SC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026399655 561787992 /nfs/dbraw/zinc/78/79/92/561787992.db2.gz CGZGXKCZWGEHAR-UHFFFAOYSA-N 0 2 543.715 4.364 1 30 KIEFLN CCCCc1nc(SC)c(C(=O)NCC(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)N=C(O)NCCC)cc1 ZINC000026404531 561789563 /nfs/dbraw/zinc/78/95/63/561789563.db2.gz OPKBKIRJNSQTDY-UHFFFAOYSA-N 0 2 615.778 4.168 1 30 KIEFLN CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(O)=NS(=O)(=O)c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1 ZINC000027318904 561852286 /nfs/dbraw/zinc/85/22/86/561852286.db2.gz MKKNBLPTPMOOKE-BKHJTQGXSA-N 0 2 716.817 4.312 1 30 KIEFLN O=c1[nH]nc(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)[nH]1 ZINC000027522252 561864405 /nfs/dbraw/zinc/86/44/05/561864405.db2.gz FYADPUQVZFJTEM-RBUKOAKNSA-N 0 2 520.405 4.391 1 30 KIEFLN C#CCOC(=O)c1sc(C(C)(C)c2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)nc1-c1ccccc1 ZINC000028093397 561900396 /nfs/dbraw/zinc/90/03/96/561900396.db2.gz CZMVLSIQNATTDI-UHFFFAOYSA-N 0 2 541.416 4.467 1 30 KIEFLN CC(C)(c1nc(-c2ccccc2)c(C(=O)OCC#N)s1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl ZINC000028115284 561903633 /nfs/dbraw/zinc/90/36/33/561903633.db2.gz INWVENUKRNKBCW-UHFFFAOYSA-N 0 2 542.404 4.357 1 30 KIEFLN CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(I)c1 ZINC000028710491 561951574 /nfs/dbraw/zinc/95/15/74/561951574.db2.gz ZKOWDVFJNSLAAL-UHFFFAOYSA-N 0 2 533.344 4.374 1 30 KIEFLN CCCCCNC(O)=NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(I)cc1 ZINC000028710497 561951544 /nfs/dbraw/zinc/95/15/44/561951544.db2.gz RYWBMGXSNAAXOQ-UHFFFAOYSA-N 0 2 533.344 4.374 1 30 KIEFLN Cc1cc(OC/C=C\[C@@H](C#CC[NH+]2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)[O-] ZINC000028823280 561967889 /nfs/dbraw/zinc/96/78/89/561967889.db2.gz TURWXHMBZBAIQB-VEBBDIFPSA-N 0 2 514.416 4.275 1 30 KIEFLN Cc1cc(OC/C=C\[C@H](C#CC[NH+]2CCOCC2)c2ccc(Br)cc2)ccc1OCC(=O)[O-] ZINC000028823281 561967848 /nfs/dbraw/zinc/96/78/48/561967848.db2.gz TURWXHMBZBAIQB-OMUFJYGLSA-N 0 2 514.416 4.275 1 30 KIEFLN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C=C(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029555760 562032047 /nfs/dbraw/zinc/03/20/47/562032047.db2.gz NHPIDUPPBQZYIV-GQZHKIKZSA-N 0 2 705.532 4.129 1 30 KIEFLN COC(=O)c1c(F)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)C(F)(F)F)CC2)c(F)c1 ZINC000036161679 562048937 /nfs/dbraw/zinc/04/89/37/562048937.db2.gz SKFSBVUDHVCHTK-LLVKDONJSA-N 0 2 520.401 4.442 1 30 KIEFLN 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)C1C(=O)N[C@@H](OC)C1=O ZINC000040682946 562078994 /nfs/dbraw/zinc/07/89/94/562078994.db2.gz XTFVFFOWVOQECG-WHKIFYRSSA-N 0 2 515.691 4.231 1 30 KIEFLN Cc1cc(-c2ccc(=O)n(-c3ccc(S(=O)(=O)N=C(O)NC4CCCCC4)cc3)n2)ccc1Cl ZINC000043079098 562645788 /nfs/dbraw/zinc/64/57/88/562645788.db2.gz SMSIFTQDFHPMOZ-UHFFFAOYSA-N 0 2 501.008 4.386 1 30 KIEFLN COc1ccc(NC(S)=NS(=O)(=O)c2ccc(CCNS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000044360596 562655599 /nfs/dbraw/zinc/65/55/99/562655599.db2.gz CEWFAYSSYYCPKN-UHFFFAOYSA-N 0 2 584.539 4.065 1 30 KIEFLN O=c1c2cc(Br)ccc2nc(CSc2nnc(-c3ccncc3)o2)n1/N=C/c1ccc(O)cc1 ZINC000044388052 562656284 /nfs/dbraw/zinc/65/62/84/562656284.db2.gz OJSOWFNCOCJGIO-RPPGKUMJSA-N 0 2 535.383 4.484 1 30 KIEFLN COc1cccc(OC)c1-c1ccc(C[C@H](NC(=[NH+]CC(F)(F)F)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000049654776 562668117 /nfs/dbraw/zinc/66/81/17/562668117.db2.gz DHLWZPYEINGBFR-GOTSBHOMSA-N 0 2 605.635 4.380 1 30 KIEFLN CCCCCCCCC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000049708762 562671083 /nfs/dbraw/zinc/67/10/83/562671083.db2.gz RMSZIJIPUBFUIG-UHFFFAOYSA-N 0 2 529.609 4.116 1 30 KIEFLN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000049735207 562673408 /nfs/dbraw/zinc/67/34/08/562673408.db2.gz JJHOWKXKIPMOHV-CHQNGUEUSA-N 0 2 633.790 4.213 1 30 KIEFLN CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000049735207 562673407 /nfs/dbraw/zinc/67/34/07/562673407.db2.gz JJHOWKXKIPMOHV-CHQNGUEUSA-N 0 2 633.790 4.213 1 30 KIEFLN COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)[C@]1(CCc2c1c(O)c1c(=O)[nH]c(/C=C/c4csc(NC(C)=O)n4)cc1c2Br)C3=O ZINC000049778143 562680992 /nfs/dbraw/zinc/68/09/92/562680992.db2.gz TVZXZVVRUGHJDY-QCBCWSLWSA-N 0 2 718.494 4.165 1 30 KIEFLN CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(c1cc[nH+]c(C(=O)[O-])c1)C[C@H]2c1ccc(C#N)cc1 ZINC000049793567 562684956 /nfs/dbraw/zinc/68/49/56/562684956.db2.gz LWDQQCGEJJMUKY-HFZDXXHNSA-N 0 2 536.375 4.399 1 30 KIEFLN CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H]1CN(C(O)=NS(=O)(=O)c2ccccc2)CC1=O ZINC000049832970 562687375 /nfs/dbraw/zinc/68/73/75/562687375.db2.gz MQEISJXRKPRTLR-REUBFRLUSA-N 0 2 726.771 4.129 1 30 KIEFLN CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H]1CN(C(O)=NS(=O)(=O)c2ccccc2)CC1=O ZINC000049832971 562687371 /nfs/dbraw/zinc/68/73/71/562687371.db2.gz MQEISJXRKPRTLR-NSVAZKTRSA-N 0 2 726.771 4.129 1 30 KIEFLN COc1c(NC(=O)/C(=N/[O-])c2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O ZINC000058599056 562700824 /nfs/dbraw/zinc/70/08/24/562700824.db2.gz JEGCITZKCCZDDI-QVAGMWBUSA-N 0 2 598.722 4.045 1 30 KIEFLN COc1ccccc1N1CC[NH+](CCCN2C(C(=O)c3ccccc3)=C([O-])c3c(C)cc(C)nc3S2(=O)=O)CC1 ZINC000073408244 562738709 /nfs/dbraw/zinc/73/87/09/562738709.db2.gz UXSCTETWUBHRJR-UHFFFAOYSA-N 0 2 562.692 4.033 1 30 KIEFLN Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc4c3[nH]c3ccccc3c4=[NH+]Nc3ccc(S(=O)(=O)N=C(N)N)cc3)cc2)no1 ZINC000082191040 562742591 /nfs/dbraw/zinc/74/25/91/562742591.db2.gz BTTGSRJMRZIDSQ-UHFFFAOYSA-N 0 2 685.748 4.139 1 30 KIEFLN CCCCCCCCCCCCCCCCOC[C@H](CS[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC ZINC000095552232 562760572 /nfs/dbraw/zinc/76/05/72/562760572.db2.gz KMNKDRDLSLQCIW-DJZLDEFYSA-N 0 2 508.762 4.032 1 30 KIEFLN C=CCCNc1nc(NCc2csc(C)n2)[nH+]c(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1 ZINC000095556847 562761903 /nfs/dbraw/zinc/76/19/03/562761903.db2.gz HHJXHPGHWQBYAU-LJQANCHMSA-N 0 2 582.678 4.203 1 30 KIEFLN O=C(Nc1ccc(O)cc1)C(=S)NN1C(=O)C(=Cc2cc(I)cc(I)c2O)SC1=S ZINC000095564468 562764342 /nfs/dbraw/zinc/76/43/42/562764342.db2.gz MBWMUTGTXHAOFH-AWNIVKPZSA-N 0 2 683.312 4.390 1 30 KIEFLN COC(=O)c1cc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)ccc1-n1cc(Cl)cn1 ZINC000095580722 562771966 /nfs/dbraw/zinc/77/19/66/562771966.db2.gz ATBWZCUKSPFKFN-UHFFFAOYSA-N 0 2 515.960 4.234 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cccc(Br)c1-c1cn[nH]c1 ZINC000095580875 562772015 /nfs/dbraw/zinc/77/20/15/562772015.db2.gz HQCIUBYKBOFDDM-UHFFFAOYSA-N 0 2 503.363 4.155 1 30 KIEFLN CCOc1nnc(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3-c3ccnn3C)c(C#N)c2)s1 ZINC000095580949 562772040 /nfs/dbraw/zinc/77/20/40/562772040.db2.gz PBOYFSBBYQHPFO-UHFFFAOYSA-N 0 2 516.992 4.455 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cn[nH]c1 ZINC000095581351 562772117 /nfs/dbraw/zinc/77/21/17/562772117.db2.gz WHLPLBZEZSTBGJ-UHFFFAOYSA-N 0 2 508.463 4.292 1 30 KIEFLN CC(C)(C)NC(=O)c1cnn(-c2ccc(Oc3ccc(S(=O)(=O)Nc4nccs4)cc3C#N)cc2)c1 ZINC000095581841 562772310 /nfs/dbraw/zinc/77/23/10/562772310.db2.gz AGZFWPYIGHBWQR-UHFFFAOYSA-N 0 2 522.612 4.322 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(OC(F)(F)F)cc1-c1ccnnc1 ZINC000095581852 562772322 /nfs/dbraw/zinc/77/23/22/562772322.db2.gz AZXFWMCIZIBVON-UHFFFAOYSA-N 0 2 538.464 4.498 1 30 KIEFLN Cn1nccc1-c1cc(C(F)(F)F)ncc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N ZINC000095581983 562772387 /nfs/dbraw/zinc/77/23/87/562772387.db2.gz RKNPCLLQEBLDFJ-UHFFFAOYSA-N 0 2 506.491 4.422 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2nc(C(F)F)cc2CO)cc1 ZINC000095582119 562772444 /nfs/dbraw/zinc/77/24/44/562772444.db2.gz VDUMTEZJAGTELN-UHFFFAOYSA-N 0 2 503.512 4.223 1 30 KIEFLN Cn1nccc1-c1cc(CCCO)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N ZINC000095582121 562772398 /nfs/dbraw/zinc/77/23/98/562772398.db2.gz SLLATPBFKYWEQW-UHFFFAOYSA-N 0 2 513.576 4.072 1 30 KIEFLN Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582146 562772433 /nfs/dbraw/zinc/77/24/33/562772433.db2.gz PFIMEBYXMCUTOU-UHFFFAOYSA-N 0 2 522.490 4.302 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnn1 ZINC000095582386 562772514 /nfs/dbraw/zinc/77/25/14/562772514.db2.gz ARJLZIQJKVTPEU-UHFFFAOYSA-N 0 2 504.475 4.479 1 30 KIEFLN CCOC(=O)Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582394 562772557 /nfs/dbraw/zinc/77/25/57/562772557.db2.gz PZEQTNKQWARMPS-UHFFFAOYSA-N 0 2 545.002 4.083 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)nn2CCO)cc1 ZINC000095582400 562772516 /nfs/dbraw/zinc/77/25/16/562772516.db2.gz HHUJBGZDOORMEA-UHFFFAOYSA-N 0 2 535.529 4.482 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccc(F)c(F)c1 ZINC000095582411 562772526 /nfs/dbraw/zinc/77/25/26/562772526.db2.gz DHEYVAJJLQXQJL-UHFFFAOYSA-N 0 2 528.444 4.486 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cnccn1 ZINC000095582431 562772584 /nfs/dbraw/zinc/77/25/84/562772584.db2.gz JVBGKULBENNABW-UHFFFAOYSA-N 0 2 504.475 4.479 1 30 KIEFLN CCOC(=O)Cn1nc(Cc2ccc(Cl)cc2)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582444 562772607 /nfs/dbraw/zinc/77/26/07/562772607.db2.gz INICWUVVXSHQLH-UHFFFAOYSA-N 0 2 559.029 4.007 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(OC(F)(F)F)ccc1-c1ccnnc1 ZINC000095582479 562772596 /nfs/dbraw/zinc/77/25/96/562772596.db2.gz QYAQYHPXQUKZAE-UHFFFAOYSA-N 0 2 520.474 4.358 1 30 KIEFLN COCCn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095582529 562772576 /nfs/dbraw/zinc/77/25/76/562772576.db2.gz JPOIIMDJSRDVOR-UHFFFAOYSA-N 0 2 516.992 4.166 1 30 KIEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cn1 ZINC000095582627 562772646 /nfs/dbraw/zinc/77/26/46/562772646.db2.gz AHWODXQBTYOEDQ-UHFFFAOYSA-N 0 2 506.491 4.422 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccncn1 ZINC000095582648 562772621 /nfs/dbraw/zinc/77/26/21/562772621.db2.gz KQHRBDBWQHZROV-UHFFFAOYSA-N 0 2 504.475 4.479 1 30 KIEFLN Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(C#N)c1 ZINC000095582814 562772733 /nfs/dbraw/zinc/77/27/33/562772733.db2.gz USAINTQUBWLKKM-UHFFFAOYSA-N 0 2 531.501 4.294 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)ccc1-c1ccnnc1 ZINC000095582904 562772719 /nfs/dbraw/zinc/77/27/19/562772719.db2.gz NOYIQCISYKZYTO-UHFFFAOYSA-N 0 2 504.475 4.479 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccnnc1 ZINC000095583021 562772776 /nfs/dbraw/zinc/77/27/76/562772776.db2.gz XFMWPKMJARDZOB-UHFFFAOYSA-N 0 2 520.474 4.358 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cc(N2CCC2)ncn1 ZINC000095583150 562772843 /nfs/dbraw/zinc/77/28/43/562772843.db2.gz MKKUDYKQDYCOOR-UHFFFAOYSA-N 0 2 526.003 4.323 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1Cc1ccccc1 ZINC000095583325 562772868 /nfs/dbraw/zinc/77/28/68/562772868.db2.gz VBZQRUNTLHEDOI-UHFFFAOYSA-N 0 2 506.491 4.266 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cc(C(F)(F)F)nn2CCO)c1 ZINC000095583402 562772902 /nfs/dbraw/zinc/77/29/02/562772902.db2.gz ZYYIMWDTVUHNKY-UHFFFAOYSA-N 0 2 535.529 4.482 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1[C@@H]1CCOC1 ZINC000095583511 562772961 /nfs/dbraw/zinc/77/29/61/562772961.db2.gz OWHWZQMZLDPFNG-MRXNPFEDSA-N 0 2 529.003 4.481 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1[C@H]1CCOC1 ZINC000095583512 562772974 /nfs/dbraw/zinc/77/29/74/562772974.db2.gz OWHWZQMZLDPFNG-INIZCTEOSA-N 0 2 529.003 4.481 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1 ZINC000095583727 562773011 /nfs/dbraw/zinc/77/30/11/562773011.db2.gz HINLBKCOSSRYQM-UHFFFAOYSA-N 0 2 504.475 4.479 1 30 KIEFLN COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccc(C(=O)NCc4cccnc4)cc3nc2N2CCCCCC2)c1 ZINC000095583784 562772993 /nfs/dbraw/zinc/77/29/93/562772993.db2.gz CHKYTPSAYZZTLD-SANMLTNESA-N 0 2 563.662 4.267 1 30 KIEFLN COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccc(C(=O)NCc4cccnc4)cc3nc2N2CCCCCC2)c1 ZINC000095583785 562772994 /nfs/dbraw/zinc/77/29/94/562772994.db2.gz CHKYTPSAYZZTLD-AREMUKBSSA-N 0 2 563.662 4.267 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C2CC2)nn1-c1cc(F)ccc1F ZINC000095583964 562773114 /nfs/dbraw/zinc/77/31/14/562773114.db2.gz BNYDAEZFGMHAJL-UHFFFAOYSA-N 0 2 500.512 4.344 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-n2nc(C(F)F)cc2CO)c1 ZINC000095583990 562773130 /nfs/dbraw/zinc/77/31/30/562773130.db2.gz JCIIJBZUMXLYLO-UHFFFAOYSA-N 0 2 503.512 4.223 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccccc1F ZINC000095584039 562773097 /nfs/dbraw/zinc/77/30/97/562773097.db2.gz AYBGTGAPZHIVTP-UHFFFAOYSA-N 0 2 510.454 4.346 1 30 KIEFLN Cn1nccc1-c1cc(Br)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095584068 562773092 /nfs/dbraw/zinc/77/30/92/562773092.db2.gz QLYGMWLMTOMGJO-UHFFFAOYSA-N 0 2 517.390 4.166 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(C(F)(F)F)nn1-c1ccc(F)cc1F ZINC000095584715 562773318 /nfs/dbraw/zinc/77/33/18/562773318.db2.gz QCTWZKBUFOAFCQ-UHFFFAOYSA-N 0 2 528.444 4.486 1 30 KIEFLN Cn1nccc1-c1ccc(I)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095584772 562773329 /nfs/dbraw/zinc/77/33/29/562773329.db2.gz LGDHWTVYAYPDTG-UHFFFAOYSA-N 0 2 564.390 4.008 1 30 KIEFLN Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N ZINC000095585063 562773499 /nfs/dbraw/zinc/77/34/99/562773499.db2.gz WISLWYZBJLEUPL-UHFFFAOYSA-N 0 2 506.491 4.422 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1 ZINC000095585113 562773497 /nfs/dbraw/zinc/77/34/97/562773497.db2.gz XURGDBWYPRLMBT-UHFFFAOYSA-N 0 2 504.475 4.479 1 30 KIEFLN COC(=O)N1CC(c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)C1 ZINC000095585146 562773487 /nfs/dbraw/zinc/77/34/87/562773487.db2.gz JQYPLUVNNPIIFC-UHFFFAOYSA-N 0 2 504.977 4.427 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1cc[nH]n1 ZINC000095585288 562773564 /nfs/dbraw/zinc/77/35/64/562773564.db2.gz GYCDHOPCKBZJIP-UHFFFAOYSA-N 0 2 508.463 4.292 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccnnc1 ZINC000095585303 562773575 /nfs/dbraw/zinc/77/35/75/562773575.db2.gz CNCZYTKAWWZKBE-UHFFFAOYSA-N 0 2 520.474 4.358 1 30 KIEFLN N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(OC(F)(F)F)c(F)cc1-c1ccnnc1 ZINC000095585571 562773668 /nfs/dbraw/zinc/77/36/68/562773668.db2.gz NFMRKADPHLULKM-UHFFFAOYSA-N 0 2 538.464 4.498 1 30 KIEFLN COc1ccc(/C=C/C(=O)NC[C@H]2c3cc(OC)c(OC)cc3C[C@H]3[C@H]4c5cc(OC)c(OC)cc5C[C@@H]([C@H](C#N)N23)N4C)c(OC)c1OC ZINC000095586642 562774076 /nfs/dbraw/zinc/77/40/76/562774076.db2.gz ATGZQMFRYDOLPF-KCHDKOCDSA-N 0 2 684.790 4.348 1 30 KIEFLN COc1cc2c(cc1OC)C(CNC(=O)/C=C\c1ccc(F)cc1)N1C(C#N)C3Cc4cc(OC)c(OC)cc4C(C1C2)N3C ZINC000095588898 562774775 /nfs/dbraw/zinc/77/47/75/562774775.db2.gz KIKYRUBPURLADZ-QCIFZFOVSA-N 0 2 612.702 4.461 1 30 KIEFLN COc1cccc(/C=C\C(=O)NCC2c3cc(OC)c(OC)cc3CC3C4c5cc(OC)c(OC)cc5CC(C(C#N)N23)N4C)c1 ZINC000095590029 562775160 /nfs/dbraw/zinc/77/51/60/562775160.db2.gz DEJJWOZNYJCUDP-OCEQWJCPSA-N 0 2 624.738 4.331 1 30 KIEFLN COc1ccc(/C=C\C(=O)NCC2c3cc(OC)c(OC)cc3CC3C4c5cc(OC)c(OC)cc5CC(C(C#N)N23)N4C)cc1OC ZINC000095590135 562775152 /nfs/dbraw/zinc/77/51/52/562775152.db2.gz HDHATUWEGAIOHW-NXNVHZFSSA-N 0 2 654.764 4.339 1 30 KIEFLN O=C1C=CC(F)(F)C2=C1[C@]1(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC[C@@H](CNS(=O)(=O)C(F)(F)F)[C@@H]1CO2 ZINC000095593398 562776244 /nfs/dbraw/zinc/77/62/44/562776244.db2.gz ZJQQIWPRJMXYQZ-ODYMNIRHSA-N 0 2 609.513 4.132 1 30 KIEFLN N#Cc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 ZINC000095601186 562779488 /nfs/dbraw/zinc/77/94/88/562779488.db2.gz IISGDAVZAPWVIU-UHFFFAOYSA-N 0 2 503.565 4.320 1 30 KIEFLN CN(C(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000095601816 562779770 /nfs/dbraw/zinc/77/97/70/562779770.db2.gz VXAOLSLUIHRAIH-UHFFFAOYSA-N 0 2 517.592 4.344 1 30 KIEFLN CC(=O)OC1(C2C(C)C(=O)C(=O)C3=C(C)C(OC(=O)C(O)C(CC(C)C)NC(=O)OC(C)(C)C)CC(O)(C2OC(=O)c2ccccc2)C3(C)C)COC1CCO ZINC000095606713 562782308 /nfs/dbraw/zinc/78/23/08/562782308.db2.gz UKFDBDGJFYRBHE-MHOZCISBSA-N 0 2 787.900 4.016 1 30 in-vivo KIEFLN CC(=O)OC1=C(C)[C@@H]([C@]2(OC(C)=O)CO[C@@H]2CCO)[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C(C1=O)C2(C)C ZINC000095615765 562787533 /nfs/dbraw/zinc/78/75/33/562787533.db2.gz GADHKUIBBBTEKU-VLARCYCHSA-N 0 2 829.937 4.021 1 30 KIEFLN CC(=O)OC1=C(C)C([C@]2(OC(C)=O)CO[C@@H]2CCO)[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C(C)=C(C1=O)C2(C)C ZINC000095615765 562787532 /nfs/dbraw/zinc/78/75/32/562787532.db2.gz GADHKUIBBBTEKU-VLARCYCHSA-N 0 2 829.937 4.021 1 30 KIEFLN CCO[C@H]1Oc2ccc(Br)cc2C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000096273795 562794627 /nfs/dbraw/zinc/79/46/27/562794627.db2.gz XFKPSRXSSBKPHQ-QNCNLXEUSA-N 0 2 530.400 4.579 1 30 KIEFLN CCO[C@@H]1Oc2ccc(Br)cc2C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000096273796 562794665 /nfs/dbraw/zinc/79/46/65/562794665.db2.gz XFKPSRXSSBKPHQ-SCFJIEIRSA-N 0 2 530.400 4.579 1 30 KIEFLN CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)([O-])O[C@@H]1[C@H](O)[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)n1cc[nH+]c1 ZINC000096902913 562797730 /nfs/dbraw/zinc/79/77/30/562797730.db2.gz GSEDSBXCTQGZBI-WOTIVTMFSA-N 0 2 650.791 4.270 1 30 KIEFLN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@H+](Cc1cccc(C(=O)[O-])c1)C2 ZINC000096913646 562800253 /nfs/dbraw/zinc/80/02/53/562800253.db2.gz YHRGOZPAVUNSFO-UHFFFAOYSA-N 0 2 635.551 4.456 1 30 KIEFLN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@@H+](Cc1cccc(C(=O)[O-])c1)C2 ZINC000096913646 562800252 /nfs/dbraw/zinc/80/02/52/562800252.db2.gz YHRGOZPAVUNSFO-UHFFFAOYSA-N 0 2 635.551 4.456 1 30 KIEFLN N#Cc1c2c(sc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(Cl)cc1Cl)C[N@@H+](Cc1ccc(O)c(C(=O)[O-])c1)CC2 ZINC000096913657 562800279 /nfs/dbraw/zinc/80/02/79/562800279.db2.gz UOHHKKYMGUIDCU-UHFFFAOYSA-N 0 2 651.550 4.162 1 30 KIEFLN N#Cc1c2c(sc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)c(Cl)cc1Cl)C[N@H+](Cc1ccc(O)c(C(=O)[O-])c1)CC2 ZINC000096913657 562800278 /nfs/dbraw/zinc/80/02/78/562800278.db2.gz UOHHKKYMGUIDCU-UHFFFAOYSA-N 0 2 651.550 4.162 1 30 KIEFLN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@H+](Cc1ccc(C(=O)[O-])cc1)C2 ZINC000096913678 562800339 /nfs/dbraw/zinc/80/03/39/562800339.db2.gz SKOPCFMQIMAQEJ-UHFFFAOYSA-N 0 2 635.551 4.456 1 30 KIEFLN N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)sc2c1CC[N@@H+](Cc1ccc(C(=O)[O-])cc1)C2 ZINC000096913678 562800338 /nfs/dbraw/zinc/80/03/38/562800338.db2.gz SKOPCFMQIMAQEJ-UHFFFAOYSA-N 0 2 635.551 4.456 1 30 KIEFLN CC(C)(C)OC(=O)Nc1cccc(CNC(=O)c2ccc(C(=O)N=C(N)NC(=O)OCc3ccccc3)o2)c1 ZINC000096928165 562802753 /nfs/dbraw/zinc/80/27/53/562802753.db2.gz MIWRMUMUJVYPSV-UHFFFAOYSA-N 0 2 535.557 4.142 1 30 KIEFLN O=C1c2ccccc2C(=O)C1=C1N[C@H](c2ccccn2)c2c(O)n(-c3ccc(OC(F)(F)F)cc3)c(O)c21 ZINC000101927005 562812380 /nfs/dbraw/zinc/81/23/80/562812380.db2.gz DPGALCLDAHJUIH-IRFCIJBXSA-N 0 2 519.435 4.447 1 30 KIEFLN O=C(OCOP(=O)(OCOC(=O)OCc1ccccc1)c1ccc(C2=NOC(=O)C2)o1)OCc1ccccc1 ZINC000102811221 562813360 /nfs/dbraw/zinc/81/33/60/562813360.db2.gz VXNGKHLNSMAISC-UHFFFAOYSA-N 0 2 559.420 4.404 1 30 KIEFLN CCOP(=O)(CC(=O)C1C(=O)[C@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC ZINC000102967059 562813781 /nfs/dbraw/zinc/81/37/81/562813781.db2.gz UDLFPEYNAPIXET-OBOGJDLMSA-N 0 2 584.603 4.367 1 30 KIEFLN CCOP(=O)(CC(=O)C1C(=O)[C@@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC ZINC000102967061 562813749 /nfs/dbraw/zinc/81/37/49/562813749.db2.gz UDLFPEYNAPIXET-IGTQYIEMSA-N 0 2 584.603 4.367 1 30 KIEFLN COc1ncc(-c2cc3c(C)[nH+]c(N)cc3n(C3CCCC3)c2=O)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000103260651 562821208 /nfs/dbraw/zinc/82/12/08/562821208.db2.gz CWECKQNOTUHPFX-UHFFFAOYSA-N 0 2 530.610 4.145 1 30 KIEFLN CCOP(=O)(CC(=O)C1C(=O)[C@@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC ZINC000105474710 562825266 /nfs/dbraw/zinc/82/52/66/562825266.db2.gz UDLFPEYNAPIXET-VKQKAZQBSA-N 0 2 584.603 4.367 1 30 KIEFLN CCOP(=O)(CC(=O)C1C(=O)[C@H](CCCNC(=O)OC(C)(C)C)N(Cc2ccc(OC)c(OC)c2)C1=O)OCC ZINC000105474714 562825227 /nfs/dbraw/zinc/82/52/27/562825227.db2.gz UDLFPEYNAPIXET-YFJJEWJYSA-N 0 2 584.603 4.367 1 30 KIEFLN CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)O5)c(O)c3C(=O)C1C(=O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150346957 562843223 /nfs/dbraw/zinc/84/32/23/562843223.db2.gz LYWOIRXBEDUAPM-ACMZUNAXSA-N 0 2 750.706 4.086 1 30 in-vitro KIEFLN CC(=O)OC[C@]12Oc3c(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]4(COC(C)=O)O5)ccc(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O ZINC000150347296 562843215 /nfs/dbraw/zinc/84/32/15/562843215.db2.gz RAKGKFLUJPUROQ-ACMZUNAXSA-N 0 2 750.706 4.086 1 30 in-vitro KIEFLN C=C1C(=O)C[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)C[C@@H]1C(C)=CC[C@H]2C(=O)C(OC)=CC(=O)[C@@]12c1cc(=O)c2c(O)cc(OC)cc2o1 ZINC000150565577 562844996 /nfs/dbraw/zinc/84/49/96/562844996.db2.gz FMZMUHWPKKFIMW-LDCCHIFSSA-N 0 2 646.733 4.463 1 30 KIEFLN N#Cc1c2c(sc1NC(=O)c1cc(OCC[N-]C(=O)C(F)(F)F)ccc1Cl)C[N@@H+](Cc1ccc(-n3cnnn3)cc1)CC2 ZINC000150602129 562847287 /nfs/dbraw/zinc/84/72/87/562847287.db2.gz NDECJUIJWZYCLP-UHFFFAOYSA-N 0 2 631.040 4.117 1 30 KIEFLN N#Cc1c2c(sc1NC(=O)c1cc(OCC[N-]C(=O)C(F)(F)F)ccc1Cl)C[N@H+](Cc1ccc(-n3cnnn3)cc1)CC2 ZINC000150602129 562847286 /nfs/dbraw/zinc/84/72/86/562847286.db2.gz NDECJUIJWZYCLP-UHFFFAOYSA-N 0 2 631.040 4.117 1 30 KIEFLN CCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NCCCN1CCOCC1)C2=O ZINC000169309229 562854296 /nfs/dbraw/zinc/85/42/96/562854296.db2.gz ZOIIAFFRHNSDLV-HJPSDWOMSA-N 0 2 705.562 4.162 1 30 KIEFLN CCc1nnc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)cc2)s1 ZINC000169325497 562857617 /nfs/dbraw/zinc/85/76/17/562857617.db2.gz CBGIFYIBZVRNHM-FSJBWODESA-N 0 2 503.009 4.093 1 30 KIEFLN O=C1c2ccccc2C(=O)C1=C1N[C@H](c2ccccn2)c2c(O)n(-c3ccc(OC(F)(F)F)cc3)c(O)c21 ZINC000169355464 562863750 /nfs/dbraw/zinc/86/37/50/562863750.db2.gz DPGALCLDAHJUIH-SFHLNBCPSA-N 0 2 519.435 4.447 1 30 KIEFLN O=C1c2ccccc2C(=O)C1=C1N[C@H](c2ccccn2)c2c(O)n(-c3ccc(OC(F)(F)F)cc3)c(O)c21 ZINC000169355466 562863746 /nfs/dbraw/zinc/86/37/46/562863746.db2.gz DPGALCLDAHJUIH-QKNQBKEWSA-N 0 2 519.435 4.447 1 30 KIEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccn2)=[NH+]C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])cc1 ZINC000169707559 562870075 /nfs/dbraw/zinc/87/00/75/562870075.db2.gz QTPAAAIYWKHGDF-FYYLOGMGSA-N 0 2 580.041 4.286 1 30 KIEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccn2)=[NH+]C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])cc1 ZINC000169707560 562870048 /nfs/dbraw/zinc/87/00/48/562870048.db2.gz QTPAAAIYWKHGDF-JTHBVZDNSA-N 0 2 580.041 4.286 1 30 KIEFLN COc1ccc(Cl)cc1C[C@@H]1C[NH+]=C(NOc2ccc(F)cc2)CN(C(=O)N[C@H](C)c2ccc(C(=O)[O-])c(N)c2)C1=O ZINC000169707577 562870072 /nfs/dbraw/zinc/87/00/72/562870072.db2.gz XCNINPDPLRWPRN-VQIMIIECSA-N 0 2 598.031 4.222 1 30 KIEFLN COc1ccc(Cl)cc1C[C@H]1C[NH+]=C(NOc2ccc(F)cc2)CN(C(=O)N[C@H](C)c2ccc(C(=O)[O-])c(N)c2)C1=O ZINC000169707578 562870111 /nfs/dbraw/zinc/87/01/11/562870111.db2.gz XCNINPDPLRWPRN-APWZRJJASA-N 0 2 598.031 4.222 1 30 KIEFLN COc1ccc(Cl)cc1C[C@@H]1C[NH+]=C(NOc2cc(F)cc(F)c2)CN(C(=O)N[C@H](C)c2ccc(C(=O)[O-])c(N)c2)C1=O ZINC000169707579 562870095 /nfs/dbraw/zinc/87/00/95/562870095.db2.gz KUYKMZIMKKACNH-CRAIPNDOSA-N 0 2 616.021 4.361 1 30 KIEFLN COc1ccc(Cl)cc1C[C@H]1C[NH+]=C(NOc2cc(F)cc(F)c2)CN(C(=O)N[C@H](C)c2ccc(C(=O)[O-])c(N)c2)C1=O ZINC000169707580 562870115 /nfs/dbraw/zinc/87/01/15/562870115.db2.gz KUYKMZIMKKACNH-QAPCUYQASA-N 0 2 616.021 4.361 1 30 KIEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cncc(C(=O)[O-])c1 ZINC000169707595 562870121 /nfs/dbraw/zinc/87/01/21/562870121.db2.gz MKXHMSSNRUXAEY-HYBUGGRVSA-N 0 2 580.041 4.286 1 30 KIEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1cncc(C(=O)[O-])c1 ZINC000169707597 562870135 /nfs/dbraw/zinc/87/01/35/562870135.db2.gz MKXHMSSNRUXAEY-GBXCKJPGSA-N 0 2 580.041 4.286 1 30 KIEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1nc(C(=O)[O-])cs1 ZINC000169707606 562870103 /nfs/dbraw/zinc/87/01/03/562870103.db2.gz UBQNTABUSXITSX-YLJYHZDGSA-N 0 2 586.070 4.347 1 30 KIEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1nc(C(=O)[O-])cs1 ZINC000169707608 562870123 /nfs/dbraw/zinc/87/01/23/562870123.db2.gz UBQNTABUSXITSX-FXAWDEMLSA-N 0 2 586.070 4.347 1 30 KIEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(N)c1 ZINC000169707613 562870082 /nfs/dbraw/zinc/87/00/82/562870082.db2.gz LHASZEBEQGPCFM-CJFMBICVSA-N 0 2 594.068 4.473 1 30 KIEFLN CC[C@@H](NC(=O)N1CC(NOc2ccccc2)=[NH+]C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)[O-])c(N)c1 ZINC000169707614 562870099 /nfs/dbraw/zinc/87/00/99/562870099.db2.gz LHASZEBEQGPCFM-NBGIEHNGSA-N 0 2 594.068 4.473 1 30 KIEFLN N#Cc1cc(NS(=O)(=O)c2cccc3cccnc32)ccc1C(=O)N1CCC(O)(c2ccccc2)CC1 ZINC000217630901 562877638 /nfs/dbraw/zinc/87/76/38/562877638.db2.gz OIXMMXCIWVOQJU-UHFFFAOYSA-N 0 2 512.591 4.031 1 30 KIEFLN CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc43)cc2C#N)CC1 ZINC000217750113 562877729 /nfs/dbraw/zinc/87/77/29/562877729.db2.gz GFGWIEHTVZSUFO-UHFFFAOYSA-N 0 2 534.610 4.371 1 30 KIEFLN CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc43)cc2C#N)CC1 ZINC000217813813 562877767 /nfs/dbraw/zinc/87/77/67/562877767.db2.gz JSHWDSRKPFBENG-UHFFFAOYSA-N 0 2 567.615 4.093 1 30 KIEFLN CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635591 562882246 /nfs/dbraw/zinc/88/22/46/562882246.db2.gz ZWQWNWVWRPWJGM-BRLUZMQZSA-N 0 2 755.642 4.207 1 30 KIEFLN CCCCC(=O)OCC(=O)C1=Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253635593 562882238 /nfs/dbraw/zinc/88/22/38/562882238.db2.gz ZWQWNWVWRPWJGM-QLNYPXGNSA-N 0 2 755.642 4.207 1 30 KIEFLN N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2nc3n[nH]cc3c(OC3CCC(O)CC3)n2)cc1 ZINC000299824975 562883476 /nfs/dbraw/zinc/88/34/76/562883476.db2.gz FFVGXKOYLBDORF-UHFFFAOYSA-N 0 2 524.990 4.028 1 30 KIEFLN COc1ccc(NS(=O)(=O)c2ccc(N=C3C=C(Nc4ccc(S(=O)(=O)Nc5ccc(OC)nn5)cc4)C(=O)c4ccccc43)cc2)nn1 ZINC000377841309 562896290 /nfs/dbraw/zinc/89/62/90/562896290.db2.gz KFWYKLOUGANEIT-UHFFFAOYSA-N 0 2 698.743 4.307 1 30 KIEFLN COc1ncc(-c2cc3c(ncnc3-c3ccncc3)s2)cc1NS(=O)(=O)c1ccc(C#N)cc1 ZINC000473120707 562899406 /nfs/dbraw/zinc/89/94/06/562899406.db2.gz PFQPMMYPDZXCFP-UHFFFAOYSA-N 0 2 500.565 4.496 1 30 KIEFLN CC1=C(Br)C(=O)C(C(C)(C)CC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=C(C)C1=O ZINC000473129569 562899995 /nfs/dbraw/zinc/89/99/95/562899995.db2.gz HQSLMDSMOMTZGA-UHFFFAOYSA-N 0 2 628.495 4.376 1 30 KIEFLN COc1c(Br)cc(C/C(=N\[O-])C(=O)NCC[NH2+]CCNC(=O)/C(Cc2cc(Br)c(OC)c(Br)c2)=N/O)cc1Br ZINC000653737483 562909782 /nfs/dbraw/zinc/90/97/82/562909782.db2.gz KLVKKFLAKOLREG-CRDPYYQKSA-N 0 2 801.125 4.021 1 30 KIEFLN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000006270701 561702808 /nfs/dbraw/zinc/70/28/08/561702808.db2.gz ACWAQXKQRDOLIC-UHFFFAOYSA-N 0 2 558.410 4.316 3 30 KIEFLN CC[C@@H](C)[C@@H](C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)n1cc(CCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)nn1 ZINC000017306947 561754553 /nfs/dbraw/zinc/75/45/53/561754553.db2.gz XYLJCKNFWDVGEH-GGAORHGYSA-N 0 2 650.822 4.283 3 30 KIEFLN