smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccco4)C3=O)c2C)cc1 ZINC000408918772 1071128010 /nfs/dbraw/zinc/12/80/10/1071128010.db2.gz OWZKYJJVHRODKW-WITODYBWSA-N 1 1 524.690 7.338 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\S/C(=N\c4ccc([N+](=O)[O-])cc4)N(CCc4c[nH]c5ccccc45)C3=O)c2C)cc1 ZINC000408936659 1071210254 /nfs/dbraw/zinc/21/02/54/1071210254.db2.gz PMIMTQSCHZWVJN-GMAKNDSLSA-N 1 1 632.790 8.177 40 30 KKEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)cc1 ZINC000408947391 1071370985 /nfs/dbraw/zinc/37/09/85/1071370985.db2.gz JCULKMFGWHHFDF-AJAREPQGSA-N 1 1 680.202 5.286 40 30 KKEBMO CCCCCCCCCCCCCCCC/[NH+]=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000408721448 1071539060 /nfs/dbraw/zinc/53/90/60/1071539060.db2.gz IFSXAYNFKCTFAE-RJWFZJCZSA-N 1 1 652.923 10.943 40 30 KKEBMO C[NH+]1CCN(c2ccc(/C=N/c3sc4c(c3C(=O)Nc3ccccc3)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 ZINC000409082435 1072210973 /nfs/dbraw/zinc/21/09/73/1072210973.db2.gz SODDAFOITLHUEM-QZLBSSPJSA-N 1 1 559.736 6.562 40 30 KKEBMO CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000409321142 1072293950 /nfs/dbraw/zinc/29/39/50/1072293950.db2.gz GTHMGZHJWXVFKT-UHFFFAOYSA-N 1 1 534.502 6.247 40 30 KKEBMO CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000409319405 1072310384 /nfs/dbraw/zinc/31/03/84/1072310384.db2.gz FPLCLUFNQHLARK-LJQANCHMSA-N 1 1 548.529 6.808 40 30 KKEBMO CCOc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc(Cl)c1OCc1ccccc1C#N ZINC000409367555 1072668787 /nfs/dbraw/zinc/66/87/87/1072668787.db2.gz AEEHAFWOHYVUAJ-UHFFFAOYSA-N 1 1 506.071 5.683 40 30 KKEBMO CCN(CC)c1ccc(/C=C2\CCC(/C=[NH+]/N3CCN(c4ccc(C)cc4)CC3)=C2N2CCOCC2)cc1 ZINC000012576360 553398652 /nfs/dbraw/zinc/39/86/52/553398652.db2.gz VNVQYRLFJQKVAW-ACVWRGQXSA-N 1 1 513.730 5.413 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccc(Cl)c(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312935 554721347 /nfs/dbraw/zinc/72/13/47/554721347.db2.gz FQVKUEBUIQEIRS-SGDGVZKBSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccc(Cl)c(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312935 554721349 /nfs/dbraw/zinc/72/13/49/554721349.db2.gz FQVKUEBUIQEIRS-SGDGVZKBSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(c4cc(Cl)cc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312932 554721393 /nfs/dbraw/zinc/72/13/93/554721393.db2.gz VHOGVTWOODQXFF-CRJTYWNXSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4cc(Cl)cc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312932 554721395 /nfs/dbraw/zinc/72/13/95/554721395.db2.gz VHOGVTWOODQXFF-CRJTYWNXSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312937 554721442 /nfs/dbraw/zinc/72/14/42/554721442.db2.gz FQVKUEBUIQEIRS-QWGWHRCQSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312937 554721444 /nfs/dbraw/zinc/72/14/44/554721444.db2.gz FQVKUEBUIQEIRS-QWGWHRCQSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CC[N@@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000103001018 555200941 /nfs/dbraw/zinc/20/09/41/555200941.db2.gz AGIALSQRFZTBOP-DLLFKZJKSA-N 1 1 551.768 6.592 40 30 KKEBMO C=CC[N@@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000103001245 555201268 /nfs/dbraw/zinc/20/12/68/555201268.db2.gz NCPCVVREADBAPY-COFBUHHNSA-N 1 1 565.795 6.983 40 30 KKEBMO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H]1CCC[N@H+]1C ZINC000068250550 562716299 /nfs/dbraw/zinc/71/62/99/562716299.db2.gz SADXACCFNXBCFY-IYNHSRRRSA-N 1 1 583.092 6.465 40 30 in-vitro KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC[C@@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918731 571444987 /nfs/dbraw/zinc/44/49/87/571444987.db2.gz ACCZPKBWXZLDOB-YMWKVMMFSA-N 1 1 613.887 6.491 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921230 571446274 /nfs/dbraw/zinc/44/62/74/571446274.db2.gz ACCZPKBWXZLDOB-CPKNQSENSA-N 1 1 613.887 6.491 40 30 KKEBMO CCOc1ccccc1-n1c(=O)/c(=C\c2ccc(C(F)(F)F)cc2)s/c1=C(/C#N)C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150467310 571508106 /nfs/dbraw/zinc/50/81/06/571508106.db2.gz WROZVVWZQDBGPE-VJUTXQOMSA-N 1 1 694.779 5.753 40 30 KKEBMO Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@@H+](C)C4)n2)cc1 ZINC000408580242 572264090 /nfs/dbraw/zinc/26/40/90/572264090.db2.gz BLMWOOJATIJWLK-UHFFFAOYSA-N 1 1 503.575 5.123 40 30 KKEBMO Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@H+](C)C4)n2)cc1 ZINC000408580242 572264091 /nfs/dbraw/zinc/26/40/91/572264091.db2.gz BLMWOOJATIJWLK-UHFFFAOYSA-N 1 1 503.575 5.123 40 30 KKEBMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@@H](C(C)(C)C)C3)CC1 ZINC000409083128 1070508247 /nfs/dbraw/zinc/50/82/47/1070508247.db2.gz NONSLXFIIGWCEJ-BSAWEUQCSA-N 1 1 563.724 5.833 40 30 KKEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)cc1Cl ZINC000408944473 1071258628 /nfs/dbraw/zinc/25/86/28/1071258628.db2.gz GOWXHOIYYPISPT-ZCSTWSHKSA-N 1 1 714.647 5.939 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4ccccc4nc3-c3cc4c(cccc4OC)o3)c2C)cc1 ZINC000409293507 1071837435 /nfs/dbraw/zinc/83/74/35/1071837435.db2.gz IMPGUYYPYSAMDP-UHFFFAOYSA-N 1 1 559.670 6.954 40 30 KKEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547204070 1073189493 /nfs/dbraw/zinc/18/94/93/1073189493.db2.gz BBFXZGQZWNDYLN-VTIRTNGLSA-N 1 1 763.196 5.036 40 30 KKEBMO [NH2+]=C(NOC(=O)c1cc(Cl)cc(Cl)c1)c1cc(Br)c(OCc2c(F)cccc2Cl)c(Br)c1 ZINC000004289208 1073201622 /nfs/dbraw/zinc/20/16/22/1073201622.db2.gz ADEDLKGPXKFAHQ-UHFFFAOYSA-N 1 1 625.503 7.367 40 30 KKEBMO C(=N/CCCCCC/[NH+]=C/c1cccc(OCc2ccccc2)c1)\c1cccc(OCc2ccccc2)c1 ZINC000018118662 553605007 /nfs/dbraw/zinc/60/50/07/553605007.db2.gz YWGQYIWZZMROFS-DKKRNIPZSA-N 1 1 504.674 7.943 40 30 KKEBMO C=C1[C@H]2C[C@@]3([C@H]4C[C@H]5[C@@]6([C@@H]3C[C@@H]2O)[C@@H]4[N@@H+](CC)C[C@]5(C)CC[C@@H]6OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000085902204 553691129 /nfs/dbraw/zinc/69/11/29/553691129.db2.gz GULXPKQSOFISAH-DQRNVWALSA-N 1 1 567.726 5.521 40 30 KKEBMO FC(F)(F)c1cc(NC(=S)N[C@@H]2C[NH+](Cc3ccccc3)C[C@H]2NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000150392349 571474486 /nfs/dbraw/zinc/47/44/86/571474486.db2.gz WHSLZNVJNXYHAX-DHIUTWEWSA-N 1 1 733.648 8.288 40 30 KKEBMO CCCCCCCCCCCCC/C=C\[C@H](O)[C@H](CO)NC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2[N@@H+](C)C1 ZINC000299888292 572141164 /nfs/dbraw/zinc/14/11/64/572141164.db2.gz DIPBYRMTSXMCIM-WQWAFVIESA-N 1 1 551.816 6.223 40 30 KKEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000408955018 1071387749 /nfs/dbraw/zinc/38/77/49/1071387749.db2.gz PYVJGOPGLDWILT-VLMLNQSRSA-N 1 1 714.647 5.939 40 30 KKEBMO C[NH+]1CCN(c2ccc(/C=N/c3sc4c(c3C(=O)Nc3ccccc3)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 ZINC000409082429 1072210941 /nfs/dbraw/zinc/21/09/41/1072210941.db2.gz SODDAFOITLHUEM-OXDIXYSQSA-N 1 1 559.736 6.562 40 30 KKEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547138304 1073176203 /nfs/dbraw/zinc/17/62/03/1073176203.db2.gz GNOUIRPTNDVAJH-IXURGBRSSA-N 1 1 681.182 5.375 40 30 KKEBMO C[C@]12C[C@H](CC(C)(C)C1)N(/C=[NH+]/c1c(C#N)c(-c3ccccc3)c(-c3ccccc3)n1Cc1ccco1)C2 ZINC000002240253 551798988 /nfs/dbraw/zinc/79/89/88/551798988.db2.gz LDPQNPPUWXYFNN-JONNMXQRSA-N 1 1 502.662 7.895 40 30 KKEBMO CCOC(=O)c1ccc(NC(CCC(C#N)(C#N)CCC(Nc2ccc(C(=O)OCC)cc2)=[NH+]C(C)(C)C)=NC(C)(C)C)cc1 ZINC000005648900 552505999 /nfs/dbraw/zinc/50/59/99/552505999.db2.gz BXEPBUPUNUBFBK-UHFFFAOYSA-N 1 1 614.791 7.170 40 30 KKEBMO CCCCCCCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2[N@@H+](C)C1 ZINC000008214551 552984421 /nfs/dbraw/zinc/98/44/21/552984421.db2.gz DIPBYRMTSXMCIM-DYQBFCJTSA-N 1 1 551.816 6.223 40 30 KKEBMO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000070692064 553609364 /nfs/dbraw/zinc/60/93/64/553609364.db2.gz HYHFNIUSIBDVRR-SPAWGCKRSA-N 1 1 619.891 6.496 40 30 KKEBMO CCCCCCCCCCCC[C@@](C#N)(CCC[N@@H+](C)CCc1cccc(OC)c1)c1cccc(OC)c1 ZINC000072266909 553646948 /nfs/dbraw/zinc/64/69/48/553646948.db2.gz PHFDAOXXIZOUIX-UMSFTDKQSA-N 1 1 520.802 8.731 40 30 investigational KKEBMO C[C@H]1C[C@@](CCNC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000085907122 553691721 /nfs/dbraw/zinc/69/17/21/553691721.db2.gz DUWJWUDMHJCAJI-ZLULRYBRSA-N 1 1 589.865 6.487 40 30 KKEBMO Ic1ccc(N/C(=[NH+]\c2ccc(I)cc2)c2ccccc2)cc1 ZINC000059102341 554378456 /nfs/dbraw/zinc/37/84/56/554378456.db2.gz HXXCDQAKXSLRFS-UHFFFAOYSA-N 1 1 524.143 6.086 40 30 KKEBMO C(=N/CCCCCC/[NH+]=C\c1cccc(OCc2ccccc2)c1)\c1cccc(OCc2ccccc2)c1 ZINC000104063742 571372039 /nfs/dbraw/zinc/37/20/39/571372039.db2.gz YWGQYIWZZMROFS-ZFWLRSFOSA-N 1 1 504.674 7.943 40 30 KKEBMO C(=[NH+]/CCCCCC/N=C\c1cccc(OCc2ccccc2)c1)\c1cccc(OCc2ccccc2)c1 ZINC000104063742 571372040 /nfs/dbraw/zinc/37/20/40/571372040.db2.gz YWGQYIWZZMROFS-ZFWLRSFOSA-N 1 1 504.674 7.943 40 30 KKEBMO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000118921282 571446317 /nfs/dbraw/zinc/44/63/17/571446317.db2.gz HYHFNIUSIBDVRR-CBQKLWIKSA-N 1 1 619.891 6.496 40 30 KKEBMO CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)cc1C(C)C ZINC000409304956 1070798546 /nfs/dbraw/zinc/79/85/46/1070798546.db2.gz MIMFRTZJEWENSN-UHFFFAOYSA-N 1 1 589.784 8.030 40 30 KKEBMO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2oc(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc(=O)c2O)cc1 ZINC000217943082 1071293647 /nfs/dbraw/zinc/29/36/47/1071293647.db2.gz PAUJHKJHBSBARW-JDBUMTGOSA-N 1 1 604.744 5.561 40 30 KKEBMO CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2oc(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc(=O)c2O)cc1 ZINC000217943082 1071293659 /nfs/dbraw/zinc/29/36/59/1071293659.db2.gz PAUJHKJHBSBARW-JDBUMTGOSA-N 1 1 604.744 5.561 40 30 KKEBMO N#Cc1ccccc1COc1ccc(Br)cc1C(=S)N1CC[NH+](Cc2ccccc2)CC1 ZINC000409369131 1072661521 /nfs/dbraw/zinc/66/15/21/1072661521.db2.gz DHXIWVMOBUIRIS-UHFFFAOYSA-N 1 1 506.469 5.393 40 30 KKEBMO Cc1cccc(-c2nc3cc(N=CC4=CC(=[NH+]Nc5cccc(C(F)(F)F)c5)C=CC4=O)ccc3o2)c1 ZINC000013898305 553495053 /nfs/dbraw/zinc/49/50/53/553495053.db2.gz LHAZXCJHDJVLIO-LCKSWTQBSA-N 1 1 500.480 8.694 40 30 KKEBMO C[C@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000070698033 553613542 /nfs/dbraw/zinc/61/35/42/553613542.db2.gz DUWJWUDMHJCAJI-DQBJEAAGSA-N 1 1 589.865 6.487 40 30 KKEBMO Cc1cccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(Cl)c(Cl)c3)c2=O)c1 ZINC000097981912 553998068 /nfs/dbraw/zinc/99/80/68/553998068.db2.gz OPQHXFPZLRFJMX-LPBBBNEGSA-N 1 1 665.646 5.951 40 30 KKEBMO C=CC[N@@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000103000469 555200304 /nfs/dbraw/zinc/20/03/04/555200304.db2.gz DUDUQJDKARDUEM-HOXVFRLBSA-N 1 1 523.714 5.812 40 30 KKEBMO C=CC[N@@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000103001020 555200955 /nfs/dbraw/zinc/20/09/55/555200955.db2.gz AGIALSQRFZTBOP-SPYAMJAOSA-N 1 1 551.768 6.592 40 30 KKEBMO C=CC[N@@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000103001248 555201259 /nfs/dbraw/zinc/20/12/59/555201259.db2.gz NCPCVVREADBAPY-PGNPREQQSA-N 1 1 565.795 6.983 40 30 KKEBMO COc1c2c(cc3c1[C@@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918593 571444797 /nfs/dbraw/zinc/44/47/97/571444797.db2.gz OZJCHCMGKZJUAK-GVODEIEASA-N 1 1 535.725 5.852 40 30 KKEBMO COc1c2c(cc3c1[C@@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918593 571444798 /nfs/dbraw/zinc/44/47/98/571444798.db2.gz OZJCHCMGKZJUAK-GVODEIEASA-N 1 1 535.725 5.852 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921227 571446294 /nfs/dbraw/zinc/44/62/94/571446294.db2.gz SWIPWMRPXBNGGV-VPYKDQSUSA-N 1 1 643.913 6.499 40 30 KKEBMO C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000201849883 1069723901 /nfs/dbraw/zinc/72/39/01/1069723901.db2.gz STZYTFJPGGDRJD-AYGKNODZSA-N 1 1 517.776 5.251 40 30 KKEBMO CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408929348 1071172317 /nfs/dbraw/zinc/17/23/17/1071172317.db2.gz WXDMPBDXVXQJKY-RYBLROGFSA-N 1 1 555.792 7.555 40 30 KKEBMO COc1cc(/C=N/c2sc3c(c2C#N)CC[N@@H+](C)C3)cc(I)c1OCc1ccc(C)cc1 ZINC000409200503 1072922415 /nfs/dbraw/zinc/92/24/15/1072922415.db2.gz MAMBQNWQBZVIDS-XODNFHPESA-N 1 1 557.457 5.859 40 30 KKEBMO COc1cc(/C=N/c2sc3c(c2C#N)CC[N@H+](C)C3)cc(I)c1OCc1ccc(C)cc1 ZINC000409200503 1072922420 /nfs/dbraw/zinc/92/24/20/1072922420.db2.gz MAMBQNWQBZVIDS-XODNFHPESA-N 1 1 557.457 5.859 40 30 KKEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2ccc(SC)cc2)C(=O)C[C@H]1C ZINC001547138746 1073180716 /nfs/dbraw/zinc/18/07/16/1073180716.db2.gz RATUPLXBSVHMMC-BPCLAURUSA-N 1 1 683.267 6.369 40 30 KKEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c2ccc(SC)cc2)C(=O)C[C@H]1C ZINC001547139566 1073187828 /nfs/dbraw/zinc/18/78/28/1073187828.db2.gz TWGDTOLPAMSIMY-UPLNVPFJSA-N 1 1 765.281 6.030 40 30 KKEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547204065 1073189446 /nfs/dbraw/zinc/18/94/46/1073189446.db2.gz BBFXZGQZWNDYLN-PXHCOSFKSA-N 1 1 763.196 5.036 40 30 KKEBMO C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000029056931 1073207201 /nfs/dbraw/zinc/20/72/01/1073207201.db2.gz STZYTFJPGGDRJD-SQVMYXEBSA-N 1 1 517.776 5.251 40 30 KKEBMO C[C@@H]1C[C@@](CCNC(=O)CO/N=C2\C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000085907117 553691747 /nfs/dbraw/zinc/69/17/47/553691747.db2.gz DUWJWUDMHJCAJI-PBYMZEGOSA-N 1 1 589.865 6.487 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccccn2)c(=O)n1-c1ccc(Cl)cc1Cl ZINC000097981790 553997007 /nfs/dbraw/zinc/99/70/07/553997007.db2.gz NQRDGCAYVAAGBW-ZRLRHMKVSA-N 1 1 652.607 5.038 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccc3c(c2)OCO3)c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000097981846 553997558 /nfs/dbraw/zinc/99/75/58/553997558.db2.gz AXKMFBJUZKBHPU-KXHHGORSSA-N 1 1 694.735 5.083 40 30 KKEBMO O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)ccc1N1CC[NH+](Cc2ccccc2)CC1 ZINC000100473126 554399777 /nfs/dbraw/zinc/39/97/77/554399777.db2.gz LXMLSIKOVXWJQE-MDAYZVFASA-N 1 1 630.815 5.833 40 30 KKEBMO O=C1C=CC(=[NH+]Nc2cccc3ccccc32)C=C1C=Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 ZINC000100936349 554530467 /nfs/dbraw/zinc/53/04/67/554530467.db2.gz LSDWCVAKBGCAEF-BHDMYWNXSA-N 1 1 597.472 10.435 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@@]2(c3cc(Cl)cc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101318726 554726176 /nfs/dbraw/zinc/72/61/76/554726176.db2.gz RURKFXVOKVQKIX-NFCMOKAOSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3cc(Cl)cc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101318726 554726181 /nfs/dbraw/zinc/72/61/81/554726181.db2.gz RURKFXVOKVQKIX-NFCMOKAOSA-N 1 1 554.046 5.228 40 30 KKEBMO CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H]1CCC[N@H+]1C ZINC000068250554 562716291 /nfs/dbraw/zinc/71/62/91/562716291.db2.gz SADXACCFNXBCFY-YKATVRGKSA-N 1 1 583.092 6.465 40 30 KKEBMO COc1ccc(C(O)=C2[C@@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103528394 571361741 /nfs/dbraw/zinc/36/17/41/571361741.db2.gz ACOPNLVBXTWJQM-XKEBTDTJSA-N 1 1 581.628 5.579 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918689 571444951 /nfs/dbraw/zinc/44/49/51/571444951.db2.gz SWIPWMRPXBNGGV-JYQNYMMUSA-N 1 1 643.913 6.499 40 30 KKEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)sc2C1 ZINC000408582704 572264938 /nfs/dbraw/zinc/26/49/38/572264938.db2.gz PERINKGJDYIQPD-UHFFFAOYSA-N 1 1 523.993 5.468 40 30 KKEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3)sc2C1 ZINC000408582704 572264939 /nfs/dbraw/zinc/26/49/39/572264939.db2.gz PERINKGJDYIQPD-UHFFFAOYSA-N 1 1 523.993 5.468 40 30 KKEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)cc1 ZINC000408947393 1071370897 /nfs/dbraw/zinc/37/08/97/1071370897.db2.gz JCULKMFGWHHFDF-DXOXIEHISA-N 1 1 680.202 5.286 40 30 KKEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000408955020 1071387789 /nfs/dbraw/zinc/38/77/89/1071387789.db2.gz PYVJGOPGLDWILT-XLNQOFOXSA-N 1 1 714.647 5.939 40 30 KKEBMO CCCCCCCCCCCCCCCCCC/[NH+]=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000408722028 1071535787 /nfs/dbraw/zinc/53/57/87/1071535787.db2.gz OTOZBZIJYKNJJI-FIAAEZMSSA-N 1 1 680.977 11.723 40 30 KKEBMO CCCCCCCCCCCCCCCC/[NH+]=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000408721450 1071538975 /nfs/dbraw/zinc/53/89/75/1071538975.db2.gz IFSXAYNFKCTFAE-ZQXJBPMSSA-N 1 1 652.923 10.943 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4ccccc4nc3-c3cc(C(C)C)c(OC)cc3C)c2C)cc1 ZINC000409294766 1071990450 /nfs/dbraw/zinc/99/04/50/1071990450.db2.gz BUQAWHCHVUEBAF-UHFFFAOYSA-N 1 1 575.757 7.640 40 30 KKEBMO CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000409308832 1072201569 /nfs/dbraw/zinc/20/15/69/1072201569.db2.gz YRXMAFXVIUTRPL-UHFFFAOYSA-N 1 1 520.475 5.857 40 30 KKEBMO C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000003931840 552422860 /nfs/dbraw/zinc/42/28/60/552422860.db2.gz STZYTFJPGGDRJD-FJJJPKKESA-N 1 1 517.776 5.251 40 30 fda KKEBMO COc1ccc(/C=C/c2nc(C#N)c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc1OC ZINC000016768441 553581276 /nfs/dbraw/zinc/58/12/76/553581276.db2.gz NSQPHSIMYDOVBB-JQIJEIRASA-N 1 1 506.606 5.645 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2cccc(F)c2)c(=O)n1-c1ccccc1C(F)(F)F ZINC000097981868 553998064 /nfs/dbraw/zinc/99/80/64/553998064.db2.gz VLVHZWXBGATYPY-XAPCTTDKSA-N 1 1 668.716 5.494 40 30 KKEBMO CC(=O)N1CC[NH+]([C@H]2CCN(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1 ZINC000042856596 554296798 /nfs/dbraw/zinc/29/67/98/554296798.db2.gz XGGTZCKQRWXCHW-WMTVXVAQSA-N 1 1 616.622 6.654 40 30 investigational KKEBMO C[N@H+]1CCc2nc(SCC(=O)Nc3ncc(Br)cc3Br)c(C#N)c(-c3ccsc3)c2C1 ZINC000101648806 554816092 /nfs/dbraw/zinc/81/60/92/554816092.db2.gz VVOVGEZCWGMTBE-UHFFFAOYSA-N 1 1 579.343 5.320 40 30 KKEBMO C=CC[N@@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000103000957 555200970 /nfs/dbraw/zinc/20/09/70/555200970.db2.gz SOOCNOSNEVGYEV-PGHKBIHDSA-N 1 1 537.741 6.202 40 30 KKEBMO COc1cccc(C(O)=C2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000103529715 571361725 /nfs/dbraw/zinc/36/17/25/571361725.db2.gz FPOKNBYMXHWUTN-LRXFEKEMSA-N 1 1 581.628 5.579 40 30 KKEBMO COc1ccc([C@@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000118921284 571446247 /nfs/dbraw/zinc/44/62/47/571446247.db2.gz HYHFNIUSIBDVRR-JKVSBHTMSA-N 1 1 619.891 6.496 40 30 KKEBMO Cc1cccc(-n2c(=O)/c(=C\c3ccccc3C(F)(F)F)s/c2=C(/C#N)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000150466520 571507886 /nfs/dbraw/zinc/50/78/86/571507886.db2.gz ZUTDOAMPJGZUPO-WWFJJGRVSA-N 1 1 664.753 5.663 40 30 KKEBMO C=C[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](Oc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccnc2ccccc21 ZINC000169804772 571560813 /nfs/dbraw/zinc/56/08/13/571560813.db2.gz KRIUSPRNDMKGFR-OCSVEGAWSA-N 1 1 506.490 7.289 40 30 KKEBMO C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@H]56)[C@@H]43)c(C)c12 ZINC000208199572 571573456 /nfs/dbraw/zinc/57/34/56/571573456.db2.gz WLXZOMPZGRBTEZ-KTHXJTJTSA-N 1 1 516.682 5.329 40 30 KKEBMO C=C[C@]1(C)C[C@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000252550573 572263496 /nfs/dbraw/zinc/26/34/96/572263496.db2.gz STZYTFJPGGDRJD-ADVFOULKSA-N 1 1 517.776 5.251 40 30 KKEBMO C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000049678180 1069679468 /nfs/dbraw/zinc/67/94/68/1069679468.db2.gz STZYTFJPGGDRJD-AHGRMHITSA-N 1 1 517.776 5.251 40 30 KKEBMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2sc3c(c2C(=O)NCc2ccco2)CC[C@H](C(C)(C)C)C3)CC1 ZINC000409083135 1072205329 /nfs/dbraw/zinc/20/53/29/1072205329.db2.gz NONSLXFIIGWCEJ-ZPOUEADKSA-N 1 1 563.724 5.833 40 30 KKEBMO CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC001531309791 1073084683 /nfs/dbraw/zinc/08/46/83/1073084683.db2.gz GTHMGZHJWXVFKT-UXHLAJHPSA-N 1 1 534.502 6.247 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccc(Cl)cc1Cl ZINC000097981788 553997040 /nfs/dbraw/zinc/99/70/40/553997040.db2.gz NYWYCMWIRUMSGT-JTIPCZOTSA-N 1 1 686.064 6.296 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccccc2F)c(=O)n1-c1ccccc1C(F)(F)F ZINC000097981867 553997628 /nfs/dbraw/zinc/99/76/28/553997628.db2.gz FKASRUBWIMCQRU-QNZHTPIKSA-N 1 1 668.716 5.494 40 30 KKEBMO CC(C)(C)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3F)c2=O)cc1 ZINC000097981927 553998287 /nfs/dbraw/zinc/99/82/87/553998287.db2.gz ZKHZYUBHEBYAEL-HXOUKDQRSA-N 1 1 656.827 5.772 40 30 KKEBMO O=C1C=CC(=[NH+]Nc2cccc(Br)c2)C=C1C=Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 ZINC000100239682 554260013 /nfs/dbraw/zinc/26/00/13/554260013.db2.gz PLBJAXYHALDJIV-RRCVGMJBSA-N 1 1 547.412 9.282 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@]2(c3ccc(Cl)c(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101318737 554726291 /nfs/dbraw/zinc/72/62/91/554726291.db2.gz ZKTGFBFBWWLPCC-LKRYVOINSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@]2(c3ccc(Cl)c(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101318737 554726293 /nfs/dbraw/zinc/72/62/93/554726293.db2.gz ZKTGFBFBWWLPCC-LKRYVOINSA-N 1 1 554.046 5.228 40 30 KKEBMO COc1ccccc1C(=O)[C@@H]1C(=C(O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=CN21 ZINC000103527131 571361773 /nfs/dbraw/zinc/36/17/73/571361773.db2.gz AGJPJWCLXWTMGS-RFMPLWHVSA-N 1 1 581.628 5.579 40 30 KKEBMO CN(/N=C/C(=N/N(C)c1ccccc1)C(/C=[NH+]\N(C)c1ccccc1)=N\N(C)c1ccccc1)c1ccccc1 ZINC000104066184 571372203 /nfs/dbraw/zinc/37/22/03/571372203.db2.gz VBITWQWJEJQPPE-OAYUQKJKSA-N 1 1 530.680 6.216 40 30 KKEBMO CN(/N=C\C(=N\N(C)c1ccccc1)C(/C=[NH+]/N(C)c1ccccc1)=N/N(C)c1ccccc1)c1ccccc1 ZINC000104066184 571372204 /nfs/dbraw/zinc/37/22/04/571372204.db2.gz VBITWQWJEJQPPE-OAYUQKJKSA-N 1 1 530.680 6.216 40 30 KKEBMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918594 571444869 /nfs/dbraw/zinc/44/48/69/571444869.db2.gz OZJCHCMGKZJUAK-ZGCKDMBFSA-N 1 1 535.725 5.852 40 30 KKEBMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918594 571444870 /nfs/dbraw/zinc/44/48/70/571444870.db2.gz OZJCHCMGKZJUAK-ZGCKDMBFSA-N 1 1 535.725 5.852 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@]5(c6ccccc6)C[C@@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918730 571444893 /nfs/dbraw/zinc/44/48/93/571444893.db2.gz ACCZPKBWXZLDOB-WGQHJXMSSA-N 1 1 613.887 6.491 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@]5(c6ccc(OC)cc6)C[C@@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918687 571444975 /nfs/dbraw/zinc/44/49/75/571444975.db2.gz SWIPWMRPXBNGGV-FISPASPESA-N 1 1 643.913 6.499 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1\s/c(=C\c2cccc(F)c2)c(=O)n1-c1ccccc1C(F)(F)F ZINC000159351537 571530122 /nfs/dbraw/zinc/53/01/22/571530122.db2.gz VLVHZWXBGATYPY-SVORJKRKSA-N 1 1 668.716 5.494 40 30 KKEBMO C=C[C@]1(C)C[C@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O ZINC000252550577 572263431 /nfs/dbraw/zinc/26/34/31/572263431.db2.gz STZYTFJPGGDRJD-GNBITTBGSA-N 1 1 517.776 5.251 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4ccccc4nc3-c3cc4cc(Br)ccc4o3)c2C)cc1 ZINC000409277702 1071816650 /nfs/dbraw/zinc/81/66/50/1071816650.db2.gz BRCWGCSJWJDHRL-UHFFFAOYSA-N 1 1 608.540 7.708 40 30 KKEBMO CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000409315107 1072138869 /nfs/dbraw/zinc/13/88/69/1072138869.db2.gz NHHLTBYEDJIQFP-UHFFFAOYSA-N 1 1 548.529 6.638 40 30 KKEBMO C[NH+]1CCN(c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 ZINC000409078465 1072143558 /nfs/dbraw/zinc/14/35/58/1072143558.db2.gz IGQAFXNSXUTIBJ-ZPOUEADKSA-N 1 1 563.724 5.833 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4cc(Br)ccc4nc3C3CCCCC3)c2C)cc1 ZINC000409311696 1072169378 /nfs/dbraw/zinc/16/93/78/1072169378.db2.gz HINVURRZLGGMFO-UHFFFAOYSA-N 1 1 574.567 7.343 40 30 KKEBMO CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC001531297044 1073069378 /nfs/dbraw/zinc/06/93/78/1073069378.db2.gz FPLCLUFNQHLARK-HVMFUDPSSA-N 1 1 548.529 6.808 40 30 KKEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCc2c3c(c(OC)c4c2CC[N@@H+](C)C4)OCO3)c2ccc(SC)cc2)C(=O)C[C@H]1C ZINC001547139565 1073187787 /nfs/dbraw/zinc/18/77/87/1073187787.db2.gz TWGDTOLPAMSIMY-BUPUVRFGSA-N 1 1 765.281 6.030 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4cc(Br)ccc4nc3C(C)(C)C)c2C)cc1 ZINC000409286222 1073347506 /nfs/dbraw/zinc/34/75/06/1073347506.db2.gz YIVLCNZUXLDGHO-UHFFFAOYSA-N 1 1 548.529 6.592 40 30 KKEBMO C[C@@]12C[C@@H](CC(C)(C)C1)N(/C=[NH+]/c1c(C#N)c(-c3ccccc3)c(-c3ccccc3)n1Cc1ccco1)C2 ZINC000009432096 553261192 /nfs/dbraw/zinc/26/11/92/553261192.db2.gz LDPQNPPUWXYFNN-HVFIGJMSSA-N 1 1 502.662 7.895 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccc3c(c2)OCO3)c(=O)n1-c1ccccc1C(F)(F)F ZINC000097981870 553997976 /nfs/dbraw/zinc/99/79/76/553997976.db2.gz PHQAMHROSQSCIU-UNUKVKQISA-N 1 1 694.735 5.083 40 30 KKEBMO COc1cc(/C=C/c2nc(C#N)c(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)o2)cc(OC)c1OC ZINC000100994863 554550820 /nfs/dbraw/zinc/55/08/20/554550820.db2.gz PNCPGXMHZDWNES-CCEZHUSRSA-N 1 1 536.632 5.654 40 30 KKEBMO C=CC[N@@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@H]3O5 ZINC000103000471 555200239 /nfs/dbraw/zinc/20/02/39/555200239.db2.gz DUDUQJDKARDUEM-JPVULXDVSA-N 1 1 523.714 5.812 40 30 KKEBMO COc1ccc([C@@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000118921283 571446268 /nfs/dbraw/zinc/44/62/68/571446268.db2.gz HYHFNIUSIBDVRR-CLQNLPRCSA-N 1 1 619.891 6.496 40 30 KKEBMO C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@@]2(C)[C@@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000584566818 1071033136 /nfs/dbraw/zinc/03/31/36/1071033136.db2.gz STZYTFJPGGDRJD-XPUOXIKCSA-N 1 1 517.776 5.251 40 30 KKEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000408955022 1071387694 /nfs/dbraw/zinc/38/76/94/1071387694.db2.gz PYVJGOPGLDWILT-YRYUVLHTSA-N 1 1 714.647 5.939 40 30 KKEBMO C[NH+]1CCN(c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 ZINC000409088017 1072302434 /nfs/dbraw/zinc/30/24/34/1072302434.db2.gz DNYHZWGMKPDWOA-LIXYRHBFSA-N 1 1 594.181 7.215 40 30 KKEBMO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000070692063 553609316 /nfs/dbraw/zinc/60/93/16/553609316.db2.gz HYHFNIUSIBDVRR-BJNCTSLJSA-N 1 1 619.891 6.496 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(c4cc(C)cc(Cl)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312924 554721176 /nfs/dbraw/zinc/72/11/76/554721176.db2.gz OWTNSYHQBBCHRP-CRJTYWNXSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4cc(C)cc(Cl)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312924 554721178 /nfs/dbraw/zinc/72/11/78/554721178.db2.gz OWTNSYHQBBCHRP-CRJTYWNXSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4cc(C)cc(Cl)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312926 554721218 /nfs/dbraw/zinc/72/12/18/554721218.db2.gz OWTNSYHQBBCHRP-ALIQNMSOSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cc(C)cc(Cl)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312926 554721222 /nfs/dbraw/zinc/72/12/22/554721222.db2.gz OWTNSYHQBBCHRP-ALIQNMSOSA-N 1 1 554.046 5.228 40 30 KKEBMO COc1ccccc1C(=O)[C@H]1C(=C(O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=CN12 ZINC000103527128 571361729 /nfs/dbraw/zinc/36/17/29/571361729.db2.gz AGJPJWCLXWTMGS-AXXJGTDDSA-N 1 1 581.628 5.579 40 30 KKEBMO CN(/N=C/C(=N\N(C)c1ccccc1)C(/C=[NH+]\N(C)c1ccccc1)=N\N(C)c1ccccc1)c1ccccc1 ZINC000104066176 571372167 /nfs/dbraw/zinc/37/21/67/571372167.db2.gz VBITWQWJEJQPPE-CMHIBUAVSA-N 1 1 530.680 6.216 40 30 KKEBMO CN(/N=C\C(=N\N(C)c1ccccc1)C(/C=[NH+]/N(C)c1ccccc1)=N/N(C)c1ccccc1)c1ccccc1 ZINC000104066176 571372168 /nfs/dbraw/zinc/37/21/68/571372168.db2.gz VBITWQWJEJQPPE-CMHIBUAVSA-N 1 1 530.680 6.216 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC[C@@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918688 571444984 /nfs/dbraw/zinc/44/49/84/571444984.db2.gz SWIPWMRPXBNGGV-YULKOTPRSA-N 1 1 643.913 6.499 40 30 KKEBMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918848 571445222 /nfs/dbraw/zinc/44/52/22/571445222.db2.gz VUAKJXZHTKSPSZ-OXKMFISRSA-N 1 1 533.709 5.772 40 30 KKEBMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918848 571445223 /nfs/dbraw/zinc/44/52/23/571445223.db2.gz VUAKJXZHTKSPSZ-OXKMFISRSA-N 1 1 533.709 5.772 40 30 KKEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)cc1 ZINC000408947395 1070311680 /nfs/dbraw/zinc/31/16/80/1070311680.db2.gz JCULKMFGWHHFDF-JKXJCMIHSA-N 1 1 680.202 5.286 40 30 KKEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)cc1Cl ZINC000408944468 1071258541 /nfs/dbraw/zinc/25/85/41/1071258541.db2.gz GOWXHOIYYPISPT-VLMLNQSRSA-N 1 1 714.647 5.939 40 30 KKEBMO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2oc(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc(=O)c2O)cc1 ZINC000217943158 1071294005 /nfs/dbraw/zinc/29/40/05/1071294005.db2.gz PAUJHKJHBSBARW-IHTKTJBKSA-N 1 1 604.744 5.561 40 30 KKEBMO CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2oc(C[N@@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)cc(=O)c2O)cc1 ZINC000217943158 1071294013 /nfs/dbraw/zinc/29/40/13/1071294013.db2.gz PAUJHKJHBSBARW-IHTKTJBKSA-N 1 1 604.744 5.561 40 30 KKEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)c(Cl)c1 ZINC000408955024 1071387897 /nfs/dbraw/zinc/38/78/97/1071387897.db2.gz PYVJGOPGLDWILT-ZCSTWSHKSA-N 1 1 714.647 5.939 40 30 KKEBMO CCCCCCCCCCCCCCCCCC/[NH+]=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@@H]12 ZINC000408722030 1071536447 /nfs/dbraw/zinc/53/64/47/1071536447.db2.gz OTOZBZIJYKNJJI-VTZTZXQYSA-N 1 1 680.977 11.723 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3\SC(=Nc4cc(C)c(Br)c(C)c4)NC3=O)c2C)cc1 ZINC000408763257 1071732248 /nfs/dbraw/zinc/73/22/48/1071732248.db2.gz IKWDJQCDOYNAJN-XYGWBWBKSA-N 1 1 551.554 7.211 40 30 KKEBMO COc1cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)c(Br)cc1OCc1ccccc1C#N ZINC000409368212 1072666144 /nfs/dbraw/zinc/66/61/44/1072666144.db2.gz USXYQJQTGHTYHQ-UHFFFAOYSA-N 1 1 536.495 5.402 40 30 KKEBMO CC1(C)COCCC[C@H]2C[N@@H+](Cc3cccc(C#N)c3)CC[C@H]2CC(=O)N(CC2CCC(F)(F)CC2)C[C@@H]1O ZINC001534612833 1073172423 /nfs/dbraw/zinc/17/24/23/1073172423.db2.gz MJZSAHJOQHOMFY-KCHLEUMXSA-N 1 1 545.715 5.238 40 30 KKEBMO COc1ccc([C@]2(CCNC(=O)CO/N=C3\C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000085902334 553691415 /nfs/dbraw/zinc/69/14/15/553691415.db2.gz HYHFNIUSIBDVRR-FSZGDFPSSA-N 1 1 619.891 6.496 40 30 KKEBMO Cc1cccc(/C=c2\s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(Cl)cc3Cl)c2=O)c1 ZINC000097981791 553996953 /nfs/dbraw/zinc/99/69/53/553996953.db2.gz XGPALGYZCAZNPD-LPBBBNEGSA-N 1 1 665.646 5.951 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1C(F)(F)F ZINC000097981866 553997612 /nfs/dbraw/zinc/99/76/12/553997612.db2.gz YLNUGIQTQSVVDV-NBMYAISESA-N 1 1 685.171 6.008 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccc(Cl)cc2)c(=O)n1-c1ccc(Cl)c(Cl)c1 ZINC000097981910 553997982 /nfs/dbraw/zinc/99/79/82/553997982.db2.gz NJYHWBZDEMABNT-NURODURJSA-N 1 1 686.064 6.296 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312939 554721383 /nfs/dbraw/zinc/72/13/83/554721383.db2.gz FQVKUEBUIQEIRS-CRJTYWNXSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312939 554721387 /nfs/dbraw/zinc/72/13/87/554721387.db2.gz FQVKUEBUIQEIRS-CRJTYWNXSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@@]2(c3cc(Cl)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000101318720 554726297 /nfs/dbraw/zinc/72/62/97/554726297.db2.gz RURKFXVOKVQKIX-HCTNYXOCSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3cc(Cl)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000101318720 554726298 /nfs/dbraw/zinc/72/62/98/554726298.db2.gz RURKFXVOKVQKIX-HCTNYXOCSA-N 1 1 554.046 5.228 40 30 KKEBMO CC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2cc([N+](=O)[O-])ccc2N2CC[NH+](C)CC2)ccc1N1CCCCC1 ZINC000103766887 555473344 /nfs/dbraw/zinc/47/33/44/555473344.db2.gz OVAKILVOFQPEDO-RUMWWMSVSA-N 1 1 598.814 5.390 40 30 KKEBMO Cc1cccc(/C=c2/s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(Cl)c(Cl)c3)c2=O)c1 ZINC000159362644 571530172 /nfs/dbraw/zinc/53/01/72/571530172.db2.gz OPQHXFPZLRFJMX-NRVHSSJQSA-N 1 1 665.646 5.951 40 30 KKEBMO C=C(C)COc1ccc2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](C[N@H+]6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1C ZINC000208216245 571573517 /nfs/dbraw/zinc/57/35/17/571573517.db2.gz IPIOTAVIZLPDBG-IYAVOVPUSA-N 1 1 516.682 5.329 40 30 KKEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)cc1Cl ZINC000408944471 1070297457 /nfs/dbraw/zinc/29/74/57/1070297457.db2.gz GOWXHOIYYPISPT-YRYUVLHTSA-N 1 1 714.647 5.939 40 30 KKEBMO C=CCOc1c(Br)cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Br ZINC000409369225 1072659813 /nfs/dbraw/zinc/65/98/13/1072659813.db2.gz IKMUMAOWLRBXHZ-UHFFFAOYSA-N 1 1 510.295 5.270 40 30 KKEBMO C/C(=N\OCC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 ZINC000012492213 553381306 /nfs/dbraw/zinc/38/13/06/553381306.db2.gz QYYUMJLDICXNBK-XHLNEMQHSA-N 1 1 506.444 5.124 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccc(C(F)(F)F)cc2)c(=O)n1-c1ccc(F)cc1 ZINC000097981759 553996968 /nfs/dbraw/zinc/99/69/68/553996968.db2.gz GSUSMLHUAMKRMT-CFKZFFGRSA-N 1 1 668.716 5.494 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccc(Cl)cc2)c(=O)n1-c1ccc(Cl)cc1Cl ZINC000097981789 553996996 /nfs/dbraw/zinc/99/69/96/553996996.db2.gz OUIDUBQSXTWXSC-NURODURJSA-N 1 1 686.064 6.296 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccc(Cl)c(Cl)c1 ZINC000097981909 553998002 /nfs/dbraw/zinc/99/80/02/553998002.db2.gz VEAGILXKMUFNPI-JTIPCZOTSA-N 1 1 686.064 6.296 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312941 554721367 /nfs/dbraw/zinc/72/13/67/554721367.db2.gz FQVKUEBUIQEIRS-ALIQNMSOSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4ccc(Cl)c(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312941 554721369 /nfs/dbraw/zinc/72/13/69/554721369.db2.gz FQVKUEBUIQEIRS-ALIQNMSOSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4cc(Cl)cc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312934 554721414 /nfs/dbraw/zinc/72/14/14/554721414.db2.gz VHOGVTWOODQXFF-ALIQNMSOSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cc(Cl)cc(C)c4NC3=O)[C@]23c2ccccc2NC3=O)c1 ZINC000101312934 554721415 /nfs/dbraw/zinc/72/14/15/554721415.db2.gz VHOGVTWOODQXFF-ALIQNMSOSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@]2(c3ccc(Cl)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000101318732 554726235 /nfs/dbraw/zinc/72/62/35/554726235.db2.gz ZKTGFBFBWWLPCC-ZUBGVVFXSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@]2(c3ccc(Cl)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000101318732 554726237 /nfs/dbraw/zinc/72/62/37/554726237.db2.gz ZKTGFBFBWWLPCC-ZUBGVVFXSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CC[N@@H+]1CC[C@]23c4c5c(OC(=O)CCCCCCCCCCCCC)ccc4C[C@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000103000955 555200984 /nfs/dbraw/zinc/20/09/84/555200984.db2.gz SOOCNOSNEVGYEV-PPHPCMLKSA-N 1 1 537.741 6.202 40 30 KKEBMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918595 571444822 /nfs/dbraw/zinc/44/48/22/571444822.db2.gz OZJCHCMGKZJUAK-YUEVASHHSA-N 1 1 535.725 5.852 40 30 KKEBMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918595 571444824 /nfs/dbraw/zinc/44/48/24/571444824.db2.gz OZJCHCMGKZJUAK-YUEVASHHSA-N 1 1 535.725 5.852 40 30 KKEBMO COc1c2c(cc3c1[C@@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918592 571444838 /nfs/dbraw/zinc/44/48/38/571444838.db2.gz OZJCHCMGKZJUAK-RSEOFOETSA-N 1 1 535.725 5.852 40 30 KKEBMO COc1c2c(cc3c1[C@@H](CC(=O)C1=CC[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918592 571444839 /nfs/dbraw/zinc/44/48/39/571444839.db2.gz OZJCHCMGKZJUAK-RSEOFOETSA-N 1 1 535.725 5.852 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC[C@@]5(c6ccccc6)C[C@@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918729 571444883 /nfs/dbraw/zinc/44/48/83/571444883.db2.gz ACCZPKBWXZLDOB-AFOAHIJGSA-N 1 1 613.887 6.491 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921231 571446249 /nfs/dbraw/zinc/44/62/49/571446249.db2.gz ACCZPKBWXZLDOB-VBJLDDPMSA-N 1 1 613.887 6.491 40 30 KKEBMO Cc1cccc(/C=c2/s/c(=C(/C#N)C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(-c3ccc(Cl)cc3Cl)c2=O)c1 ZINC000159336922 571530195 /nfs/dbraw/zinc/53/01/95/571530195.db2.gz XGPALGYZCAZNPD-NRVHSSJQSA-N 1 1 665.646 5.951 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1\s/c(=C\c2ccccc2F)c(=O)n1-c1ccccc1C(F)(F)F ZINC000159351113 571530215 /nfs/dbraw/zinc/53/02/15/571530215.db2.gz FKASRUBWIMCQRU-FGKMYCAKSA-N 1 1 668.716 5.494 40 30 KKEBMO C=C[C@]1(C)C[C@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O ZINC000252550582 572263446 /nfs/dbraw/zinc/26/34/46/572263446.db2.gz STZYTFJPGGDRJD-MPVDROMLSA-N 1 1 517.776 5.251 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4cccc(Cl)c4Cl)NC3=O)c2C)cc1 ZINC000408961833 1070327450 /nfs/dbraw/zinc/32/74/50/1070327450.db2.gz OJBWNIFQWSZMPK-HZHRSRAPSA-N 1 1 513.494 7.139 40 30 KKEBMO CCON=C(C)c1ccc2c(c1)c1c3c(c4c(c1n2CCCCN1CC[NH+](CC)CC1)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000222407282 1071180430 /nfs/dbraw/zinc/18/04/30/1071180430.db2.gz LOGMWNPVFMFQGJ-SEBMTOOBSA-N 1 1 581.765 5.659 40 30 KKEBMO CCCCCCCCCCCCCCCCCC/[NH+]=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000408722027 1071535857 /nfs/dbraw/zinc/53/58/57/1071535857.db2.gz OTOZBZIJYKNJJI-DVNVSLKWSA-N 1 1 680.977 11.723 40 30 KKEBMO C[NH+]1CCN(c2ccc(/C=N\c3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 ZINC000409088015 1072301980 /nfs/dbraw/zinc/30/19/80/1072301980.db2.gz DNYHZWGMKPDWOA-CMQZZDMGSA-N 1 1 594.181 7.215 40 30 KKEBMO CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC000409319404 1072310347 /nfs/dbraw/zinc/31/03/47/1072310347.db2.gz FPLCLUFNQHLARK-IBGZPJMESA-N 1 1 548.529 6.808 40 30 KKEBMO CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([NH+](CC)CC)cc3)c2C)S/C1=N/c1ccc(OC)cc1 ZINC000409230922 1073067603 /nfs/dbraw/zinc/06/76/03/1073067603.db2.gz AATMODPIPFSPAD-QXTIGVTFSA-N 1 1 502.684 6.573 40 30 KKEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2ccc(SC)cc2)C(=O)C[C@H]1C ZINC001547138747 1073180854 /nfs/dbraw/zinc/18/08/54/1073180854.db2.gz RATUPLXBSVHMMC-YVSZPLGMSA-N 1 1 683.267 6.369 40 30 KKEBMO CC#CC(=NOC[C@@H]1COCC[NH2+]1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 ZINC001560403801 1073193907 /nfs/dbraw/zinc/19/39/07/1073193907.db2.gz IBCIAMOTBDGBJN-DEOSSOPVSA-N 1 1 560.029 5.477 40 30 KKEBMO c1ccc(-c2ccc(NC/C(Nc3ccc(-c4ccccc4)cc3)=[NH+]/c3ccc(-c4ccccc4)cc3)cc2)cc1 ZINC000004235301 552451602 /nfs/dbraw/zinc/45/16/02/552451602.db2.gz IJZIBEAXFRZZFJ-UHFFFAOYSA-N 1 1 529.687 9.942 40 30 KKEBMO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[N@H+]4CC[C@H](c5ccc(F)cc5)[C@H](COc5ccc6c(c5)OCO6)C4)[C@H]3C[C@@H]12 ZINC000070687323 553606760 /nfs/dbraw/zinc/60/67/60/553606760.db2.gz PFHSYTOKTREZFF-MKAVIGQASA-N 1 1 561.694 6.353 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2c(F)cccc2Cl)c(=O)n1-c1ccccc1F ZINC000097981925 553998295 /nfs/dbraw/zinc/99/82/95/553998295.db2.gz VQKHPGWOMZSBKP-UGGJQYJISA-N 1 1 653.154 5.267 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(c4cc(Cl)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312928 554721195 /nfs/dbraw/zinc/72/11/95/554721195.db2.gz VHOGVTWOODQXFF-SGDGVZKBSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4cc(Cl)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312928 554721197 /nfs/dbraw/zinc/72/11/97/554721197.db2.gz VHOGVTWOODQXFF-SGDGVZKBSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4cc(Cl)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312930 554721354 /nfs/dbraw/zinc/72/13/54/554721354.db2.gz VHOGVTWOODQXFF-QWGWHRCQSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cc(Cl)cc(C)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312930 554721357 /nfs/dbraw/zinc/72/13/57/554721357.db2.gz VHOGVTWOODQXFF-QWGWHRCQSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@@]2(c3ccc(Cl)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000101318729 554726197 /nfs/dbraw/zinc/72/61/97/554726197.db2.gz ZKTGFBFBWWLPCC-HCTNYXOCSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3ccc(Cl)c(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000101318729 554726200 /nfs/dbraw/zinc/72/62/00/554726200.db2.gz ZKTGFBFBWWLPCC-HCTNYXOCSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@]2(c3cc(Cl)cc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101318727 554726204 /nfs/dbraw/zinc/72/62/04/554726204.db2.gz RURKFXVOKVQKIX-LKRYVOINSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@]2(c3cc(Cl)cc(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101318727 554726207 /nfs/dbraw/zinc/72/62/07/554726207.db2.gz RURKFXVOKVQKIX-LKRYVOINSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@@]2(c3ccc(Cl)c(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101318735 554726276 /nfs/dbraw/zinc/72/62/76/554726276.db2.gz ZKTGFBFBWWLPCC-NFCMOKAOSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@@]2(c3ccc(Cl)c(C)c3NC2=O)[C@]12c1ccccc1NC2=O ZINC000101318735 554726278 /nfs/dbraw/zinc/72/62/78/554726278.db2.gz ZKTGFBFBWWLPCC-NFCMOKAOSA-N 1 1 554.046 5.228 40 30 KKEBMO CCCCCCCCCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000104199315 562825103 /nfs/dbraw/zinc/82/51/03/562825103.db2.gz MXFDDLJSPHGYJN-UHFFFAOYSA-N 1 1 647.892 9.560 40 30 KKEBMO COc1cccc(C(O)=C2[C@@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)c1 ZINC000103529719 571361789 /nfs/dbraw/zinc/36/17/89/571361789.db2.gz FPOKNBYMXHWUTN-XKEBTDTJSA-N 1 1 581.628 5.579 40 30 KKEBMO COc1ccc([C@]2(CCNC(=O)CO/N=C3/C=C4CC[C@H]5[C@@H]6CC[C@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000118921281 571446308 /nfs/dbraw/zinc/44/63/08/571446308.db2.gz HYHFNIUSIBDVRR-DZPCLRPVSA-N 1 1 619.891 6.496 40 30 KKEBMO CCOC(=O)c1ccc(NC(CCC(C#N)(CCC(Nc2ccc(C(=O)OCC)cc2)=[NH+]C(C)(C)C)C(=O)OCC)=NC(C)(C)C)cc1 ZINC000150395985 571476308 /nfs/dbraw/zinc/47/63/08/571476308.db2.gz BWCSBXMOVPBOPE-UHFFFAOYSA-N 1 1 661.844 7.210 40 30 KKEBMO C=C[C@]1(C)C[C@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)[N@@H+]3C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O ZINC000252550580 572263419 /nfs/dbraw/zinc/26/34/19/572263419.db2.gz STZYTFJPGGDRJD-LLBHZNKCSA-N 1 1 517.776 5.251 40 30 KKEBMO CCCCCCCCCCCCCCCC/[NH+]=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000408721446 1071539105 /nfs/dbraw/zinc/53/91/05/1071539105.db2.gz IFSXAYNFKCTFAE-GMENJLFLSA-N 1 1 652.923 10.943 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4ccccc4nc3-c3cc4ccccc4o3)c2C)cc1 ZINC000409292171 1071861964 /nfs/dbraw/zinc/86/19/64/1071861964.db2.gz ZWFDEXPWSREBAC-UHFFFAOYSA-N 1 1 529.644 6.946 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4cc(Br)ccc4nc3C(C)C)c2C)cc1 ZINC000409305885 1072020758 /nfs/dbraw/zinc/02/07/58/1072020758.db2.gz NUIODAXWFFWIKR-UHFFFAOYSA-N 1 1 534.502 6.418 40 30 KKEBMO CC#CC(=NOC[C@H]1COCC[NH2+]1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 ZINC001560403802 1073193889 /nfs/dbraw/zinc/19/38/89/1073193889.db2.gz IBCIAMOTBDGBJN-XMMPIXPASA-N 1 1 560.029 5.477 40 30 KKEBMO CCCCCCCCCCCC[C@](C#N)(CCC[N@@H+](C)CCc1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1 ZINC000008214376 552984334 /nfs/dbraw/zinc/98/43/34/552984334.db2.gz BGCVNLXQFOHWMO-PSXMRANNSA-N 1 1 580.854 8.748 40 30 in-man KKEBMO CCCCCCCCCCCC[C@](C#N)(CCC[N@@H+](C)CCc1cccc(OC)c1)c1cccc(OC)c1 ZINC000008214358 552984366 /nfs/dbraw/zinc/98/43/66/552984366.db2.gz PHFDAOXXIZOUIX-UUWRZZSWSA-N 1 1 520.802 8.731 40 30 investigational KKEBMO C[C@H]1C[C@@](CCNC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000070698020 553613595 /nfs/dbraw/zinc/61/35/95/553613595.db2.gz DUWJWUDMHJCAJI-BHLMFIMHSA-N 1 1 589.865 6.487 40 30 KKEBMO CCOC(=O)c1c(CN2CC[NH+](CCC(C#N)(c3ccccc3)c3ccccc3)CC2)oc2ccc(OC)cc21 ZINC000022877684 553766045 /nfs/dbraw/zinc/76/60/45/553766045.db2.gz CVHZMQMGLZEXAV-UHFFFAOYSA-N 1 1 537.660 5.636 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@]3(c4cc(C)cc(Cl)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312923 554721170 /nfs/dbraw/zinc/72/11/70/554721170.db2.gz OWTNSYHQBBCHRP-QWGWHRCQSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@]3(c4cc(C)cc(Cl)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312923 554721172 /nfs/dbraw/zinc/72/11/72/554721172.db2.gz OWTNSYHQBBCHRP-QWGWHRCQSA-N 1 1 554.046 5.228 40 30 KKEBMO CCCCCCCCN1CCN(c2cc[n+](C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)CC1 ZINC000105416562 571404687 /nfs/dbraw/zinc/40/46/87/571404687.db2.gz YTEFGINNGCIMSG-UHFFFAOYSA-N 1 1 518.769 7.297 40 30 KKEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)cc1 ZINC000408947388 1071371045 /nfs/dbraw/zinc/37/10/45/1071371045.db2.gz JCULKMFGWHHFDF-ADWGPZAHSA-N 1 1 680.202 5.286 40 30 KKEBMO CCCCCCCCCCCCCCCCCC/[NH+]=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000408722029 1071535904 /nfs/dbraw/zinc/53/59/04/1071535904.db2.gz OTOZBZIJYKNJJI-HESDDMKGSA-N 1 1 680.977 11.723 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4ccccc4nc3-c3cc4cc(Cl)ccc4o3)c2C)cc1 ZINC000409306434 1072013046 /nfs/dbraw/zinc/01/30/46/1072013046.db2.gz PVEFWOGBUNFFSN-UHFFFAOYSA-N 1 1 564.089 7.599 40 30 KKEBMO N#Cc1ccccc1COc1c(Br)cc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)cc1Br ZINC000409367665 1072669953 /nfs/dbraw/zinc/66/99/53/1072669953.db2.gz CYNVGXCWBZBKOA-UHFFFAOYSA-N 1 1 585.365 6.156 40 30 KKEBMO CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC001531245072 1073000953 /nfs/dbraw/zinc/00/09/53/1073000953.db2.gz NHHLTBYEDJIQFP-ZCTHSVRISA-N 1 1 548.529 6.638 40 30 KKEBMO CCCCCCCCCCCC[C@@](C#N)(CCC[N@@H+](C)CCc1cccc(OC)c1)c1cc(OC)c(OC)c(OC)c1 ZINC000072266910 553646907 /nfs/dbraw/zinc/64/69/07/553646907.db2.gz BGCVNLXQFOHWMO-BHVANESWSA-N 1 1 580.854 8.748 40 30 in-man KKEBMO C=CC[NH+](CC=C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 ZINC000022587258 553747586 /nfs/dbraw/zinc/74/75/86/553747586.db2.gz GXXNJZPZWBXJTE-UHFFFAOYSA-N 1 1 516.677 5.990 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C/c2ccccn2)c(=O)n1-c1ccc(Cl)c(Cl)c1 ZINC000097981911 553997990 /nfs/dbraw/zinc/99/79/90/553997990.db2.gz WLYLZRZWKDYPMJ-MKZAZEBISA-N 1 1 652.607 5.038 40 30 KKEBMO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c(/C=N/c2ccc3c(c2)oc2ccccc23)c1 ZINC000100475920 554400893 /nfs/dbraw/zinc/40/08/93/554400893.db2.gz KMZHKAQYYSULNZ-KCSSXMTESA-N 1 1 534.572 6.296 40 30 KKEBMO COc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3OCC#N)N3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000103528384 571361765 /nfs/dbraw/zinc/36/17/65/571361765.db2.gz ACOPNLVBXTWJQM-LRXFEKEMSA-N 1 1 581.628 5.579 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@]5(c6ccc(OC)cc6)C[C@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921229 571446321 /nfs/dbraw/zinc/44/63/21/571446321.db2.gz SWIPWMRPXBNGGV-XCIKPULHSA-N 1 1 643.913 6.499 40 30 KKEBMO FC(F)(F)c1cc(NC(=S)N[C@H]2C[NH+](Cc3ccccc3)C[C@@H]2NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000150392352 571474584 /nfs/dbraw/zinc/47/45/84/571474584.db2.gz WHSLZNVJNXYHAX-GOTSBHOMSA-N 1 1 733.648 8.288 40 30 KKEBMO Cc1ccc(-n2c(=O)/c(=C\c3ccc(C(C)(C)C)cc3)s/c2=C(/C#N)C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1Cl ZINC000150467297 571508097 /nfs/dbraw/zinc/50/80/97/571508097.db2.gz PIEPFQREALTEGM-WNQVBRGUSA-N 1 1 687.309 6.595 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccc3c(c2)OCO3)c(=O)n1-c1ccccc1C(F)(F)F ZINC000159352262 571530206 /nfs/dbraw/zinc/53/02/06/571530206.db2.gz PHQAMHROSQSCIU-HIGRUGCISA-N 1 1 694.735 5.083 40 30 KKEBMO N#C/C(C(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccc3c(c2)OCO3)c(=O)n1-c1cccc(C(F)(F)F)c1 ZINC000159346906 571530223 /nfs/dbraw/zinc/53/02/23/571530223.db2.gz AXKMFBJUZKBHPU-QSSXNMHSSA-N 1 1 694.735 5.083 40 30 KKEBMO CC(C)CN(CC(C)C)S(=O)(=O)c1cc(/N=C/c2ccc(N3CC[NH+](Cc4ccccc4)CC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1 ZINC000163525367 571536253 /nfs/dbraw/zinc/53/62/53/571536253.db2.gz JDTAMPDATNWFAV-XPGZBYHPSA-N 1 1 674.912 6.961 40 30 KKEBMO CCCCCCCCCCCCCCCC/[NH+]=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc43)C(=O)[C@H]12 ZINC000408721445 1071539044 /nfs/dbraw/zinc/53/90/44/1071539044.db2.gz IFSXAYNFKCTFAE-CONKHSJBSA-N 1 1 652.923 10.943 40 30 KKEBMO C[NH+]1CCN(c2ccc(/C=N/c3sc4c(c3C(=O)NCc3ccco3)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])CC1 ZINC000409078464 1072143533 /nfs/dbraw/zinc/14/35/33/1072143533.db2.gz IGQAFXNSXUTIBJ-BSAWEUQCSA-N 1 1 563.724 5.833 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(/C=N\n3c(=O)c4cc(Br)ccc4nc3C(C)(C)C)c2C)cc1 ZINC001531114855 1072934606 /nfs/dbraw/zinc/93/46/06/1072934606.db2.gz YIVLCNZUXLDGHO-MNBJERMJSA-N 1 1 548.529 6.592 40 30 KKEBMO CN(C)CCSc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2SCC[NH+](C)C)=C(Cl)C1=O ZINC000001670306 551688595 /nfs/dbraw/zinc/68/85/95/551688595.db2.gz PMIDWLOBDIQKJT-UHFFFAOYSA-N 1 1 565.592 5.571 40 30 KKEBMO C[C@@H]1C[C@](CCNC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000070698027 553613578 /nfs/dbraw/zinc/61/35/78/553613578.db2.gz DUWJWUDMHJCAJI-IVAPRVLESA-N 1 1 589.865 6.487 40 30 KKEBMO C[C@@H]1C[C@@](CCNC(=O)CO/N=C2/C=C3CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)(c2ccccc2)[C@H](C)C[N@H+]1C ZINC000070698017 553613585 /nfs/dbraw/zinc/61/35/85/553613585.db2.gz DUWJWUDMHJCAJI-ZNNCPDMRSA-N 1 1 589.865 6.487 40 30 KKEBMO COc1ccc([C@]2(CCNC(=O)CO/N=C3\C=C4CC[C@H]5[C@@H]6CC[C@@H](O)[C@@]6(C)CC[C@@H]5[C@@]4(C)CC3)C[C@H](C)[N@@H+](C)C[C@H]2C)cc1 ZINC000085902338 553691406 /nfs/dbraw/zinc/69/14/06/553691406.db2.gz HYHFNIUSIBDVRR-JYWGACSHSA-N 1 1 619.891 6.496 40 30 KKEBMO O=C(N1CC[N@H+]2CCC[C@H]2C1)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F ZINC000103549725 555443043 /nfs/dbraw/zinc/44/30/43/555443043.db2.gz UPARLCATMBKQTO-OVYXKVPISA-N 1 1 604.257 5.166 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC[C@@]5(c6ccc(OC)cc6)C[C@@H](C)[N@@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918686 571444898 /nfs/dbraw/zinc/44/48/98/571444898.db2.gz SWIPWMRPXBNGGV-FHDVCXFESA-N 1 1 643.913 6.499 40 30 KKEBMO COc1c2c(cc3c1[C@@H](CC(=O)C1=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918846 571445230 /nfs/dbraw/zinc/44/52/30/571445230.db2.gz VUAKJXZHTKSPSZ-SXDAWJBTSA-N 1 1 533.709 5.772 40 30 KKEBMO COc1c2c(cc3c1[C@@H](CC(=O)C1=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918846 571445231 /nfs/dbraw/zinc/44/52/31/571445231.db2.gz VUAKJXZHTKSPSZ-SXDAWJBTSA-N 1 1 533.709 5.772 40 30 KKEBMO CN(C)C(=Nc1ccccc1)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=[NH+]c4ccccc4)N(C)C)cc3)cc2)cc1 ZINC000150367448 571465039 /nfs/dbraw/zinc/46/50/39/571465039.db2.gz FXKBJCAUTCVEEQ-UHFFFAOYSA-N 1 1 638.776 7.514 40 30 KKEBMO C[N@@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)sc2C1 ZINC000408582955 572265105 /nfs/dbraw/zinc/26/51/05/572265105.db2.gz PYKLKULYUNPNRB-UHFFFAOYSA-N 1 1 656.429 6.382 40 30 KKEBMO C[N@H+]1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)n3)sc2C1 ZINC000408582955 572265107 /nfs/dbraw/zinc/26/51/07/572265107.db2.gz PYKLKULYUNPNRB-UHFFFAOYSA-N 1 1 656.429 6.382 40 30 KKEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccc(Cl)cc1Cl ZINC000408944470 1070297296 /nfs/dbraw/zinc/29/72/96/1070297296.db2.gz GOWXHOIYYPISPT-XLNQOFOXSA-N 1 1 714.647 5.939 40 30 KKEBMO CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)OC(=O)n1ccnc1 ZINC000299888548 1071229176 /nfs/dbraw/zinc/22/91/76/1071229176.db2.gz NVMAROTYPSRGIA-QYUYBCQRSA-N 1 1 767.917 5.426 40 30 KKEBMO CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2ccc([NH+](CC)CC)cc2)c1C ZINC001531297045 1073069300 /nfs/dbraw/zinc/06/93/00/1073069300.db2.gz FPLCLUFNQHLARK-UZMMJWQXSA-N 1 1 548.529 6.808 40 30 KKEBMO COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547138303 1073176222 /nfs/dbraw/zinc/17/62/22/1073176222.db2.gz GNOUIRPTNDVAJH-HONJXVLYSA-N 1 1 681.182 5.375 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(C)nc4ccc(Br)cc4c3=O)c2C)cc1 ZINC000409285934 1073350800 /nfs/dbraw/zinc/35/08/00/1073350800.db2.gz PGANYHWVVLDBDM-UHFFFAOYSA-N 1 1 506.448 5.603 40 30 KKEBMO CC[NH+](CC)c1ccc(-n2c(C)cc(C=Nn3c(=O)c4ccccc4nc3-c3cccc(C(F)(F)F)c3)c2C)cc1 ZINC000409283526 1073378284 /nfs/dbraw/zinc/37/82/84/1073378284.db2.gz QVYLTUNVKONQIW-UHFFFAOYSA-N 1 1 557.620 7.218 40 30 KKEBMO COc1ccc([C@@](C#N)(CCC[N@@H+](C)CCc2ccc(OCc3ccccc3)c(OC)c2)C(C)C)cc1OC ZINC000022056211 553724783 /nfs/dbraw/zinc/72/47/83/553724783.db2.gz PWIBBBJJFPZJFC-MGBGTMOVSA-N 1 1 530.709 6.663 40 30 in-vitro KKEBMO COc1ccc([C@](C#N)(CCC[N@@H+](C)CCc2ccc(OCc3ccccc3)c(OC)c2)C(C)C)cc1OC ZINC000022056206 553724794 /nfs/dbraw/zinc/72/47/94/553724794.db2.gz PWIBBBJJFPZJFC-XIFFEERXSA-N 1 1 530.709 6.663 40 30 in-vitro KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@H+]3[C@@]3(c4cc(C)cc(Cl)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312921 554721111 /nfs/dbraw/zinc/72/11/11/554721111.db2.gz OWTNSYHQBBCHRP-SGDGVZKBSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCC[N@@H+]3[C@@]3(c4cc(C)cc(Cl)c4NC3=O)[C@@]23c2ccccc2NC3=O)c1 ZINC000101312921 554721113 /nfs/dbraw/zinc/72/11/13/554721113.db2.gz OWTNSYHQBBCHRP-SGDGVZKBSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@H+]2[C@]2(c3cc(Cl)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000101318723 554726284 /nfs/dbraw/zinc/72/62/84/554726284.db2.gz RURKFXVOKVQKIX-ZUBGVVFXSA-N 1 1 554.046 5.228 40 30 KKEBMO C=CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCC[N@@H+]2[C@]2(c3cc(Cl)cc(C)c3NC2=O)[C@@]12c1ccccc1NC2=O ZINC000101318723 554726286 /nfs/dbraw/zinc/72/62/86/554726286.db2.gz RURKFXVOKVQKIX-ZUBGVVFXSA-N 1 1 554.046 5.228 40 30 KKEBMO COc1ccccc1C(=O)[C@H]1C(=C(O)c2ccc(OCC#N)cc2)[C@@]2(c3ccccc3NC2=O)[C@H]2c3ccccc3C=CN12 ZINC000103527134 571361753 /nfs/dbraw/zinc/36/17/53/571361753.db2.gz AGJPJWCLXWTMGS-XMFJDCMESA-N 1 1 581.628 5.579 40 30 KKEBMO C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC[C@@]5(c6ccccc6)C[C@H](C)[N@H+](C)C[C@H]5C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118918732 571444939 /nfs/dbraw/zinc/44/49/39/571444939.db2.gz ACCZPKBWXZLDOB-RXLBMGBPSA-N 1 1 613.887 6.491 40 30 KKEBMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918849 571445152 /nfs/dbraw/zinc/44/51/52/571445152.db2.gz VUAKJXZHTKSPSZ-IFGPYAQRSA-N 1 1 533.709 5.772 40 30 KKEBMO COc1c2c(cc3c1[C@H](CC(=O)C1=CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918849 571445154 /nfs/dbraw/zinc/44/51/54/571445154.db2.gz VUAKJXZHTKSPSZ-IFGPYAQRSA-N 1 1 533.709 5.772 40 30 KKEBMO COc1c2c(cc3c1[C@@H](CC(=O)C1=CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@H+](C)CC3)OCO2 ZINC000118918847 571445158 /nfs/dbraw/zinc/44/51/58/571445158.db2.gz VUAKJXZHTKSPSZ-CGOLPRRCSA-N 1 1 533.709 5.772 40 30 KKEBMO COc1c2c(cc3c1[C@@H](CC(=O)C1=CC[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@]14C)[N@@H+](C)CC3)OCO2 ZINC000118918847 571445160 /nfs/dbraw/zinc/44/51/60/571445160.db2.gz VUAKJXZHTKSPSZ-CGOLPRRCSA-N 1 1 533.709 5.772 40 30 KKEBMO