smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(F)cc2)c(C)c1 ZINC000012652171 525299735 /nfs/dbraw/zinc/29/97/35/525299735.db2.gz HMIAOQBBXHUCNS-YDZHTSKRSA-N 0 2 442.472 4.598 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)SC2=N)s1 ZINC000136156586 556722312 /nfs/dbraw/zinc/72/23/12/556722312.db2.gz PBQAIQWDEDYKCG-BAIFKEBXSA-N 0 2 446.557 4.969 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000408799889 556857877 /nfs/dbraw/zinc/85/78/77/556857877.db2.gz JAUUEKRFZNGILA-PXLXIMEGSA-N 0 2 426.472 4.688 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O ZINC000408807301 556859475 /nfs/dbraw/zinc/85/94/75/556859475.db2.gz GXUREPZVYXSDLR-NBVRZTHBSA-N 0 2 432.863 4.724 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O ZINC000408808166 556861397 /nfs/dbraw/zinc/86/13/97/556861397.db2.gz DYLDHAPLGRNULX-RCCKNPSSSA-N 0 2 426.472 4.688 40 30 IJEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c(C)c1 ZINC000101650405 568847513 /nfs/dbraw/zinc/84/75/13/568847513.db2.gz FRTJNQVEUKRCLG-NPNYCVGBSA-N 0 2 433.936 4.994 40 30 IJEBLN Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c(C)c1 ZINC000101650405 568847514 /nfs/dbraw/zinc/84/75/14/568847514.db2.gz FRTJNQVEUKRCLG-NPNYCVGBSA-N 0 2 433.936 4.994 40 30 IJEBLN N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O ZINC000409175345 569287065 /nfs/dbraw/zinc/28/70/65/569287065.db2.gz XPGARFCJOIVFMI-VIZOYTHASA-N 0 2 449.713 4.916 40 30 IJEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1 ZINC000020595547 520390478 /nfs/dbraw/zinc/39/04/78/520390478.db2.gz SDOQNTSPTZOSMN-NWIBBQCFSA-N 0 2 429.517 4.595 40 30 IJEBLN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1 ZINC000020595547 520390484 /nfs/dbraw/zinc/39/04/84/520390484.db2.gz SDOQNTSPTZOSMN-NWIBBQCFSA-N 0 2 429.517 4.595 40 30 IJEBLN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000020522733 527143546 /nfs/dbraw/zinc/14/35/46/527143546.db2.gz HJWRJSQEZLGLPT-AQTDBHCXSA-N 0 2 433.508 4.986 40 30 IJEBLN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000020522733 527143552 /nfs/dbraw/zinc/14/35/52/527143552.db2.gz HJWRJSQEZLGLPT-AQTDBHCXSA-N 0 2 433.508 4.986 40 30 IJEBLN CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)ccc1OCC(C)C ZINC000136567438 556722701 /nfs/dbraw/zinc/72/27/01/556722701.db2.gz WKOGMUWCJXFZFI-KLCTXMKJSA-N 0 2 431.583 4.952 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O ZINC000408819174 556864763 /nfs/dbraw/zinc/86/47/63/556864763.db2.gz WXMCYBGUUVHUQX-RCCKNPSSSA-N 0 2 426.472 4.688 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2cccc(C)c2C)C(=O)N1C ZINC000101650521 568847328 /nfs/dbraw/zinc/84/73/28/568847328.db2.gz FTNFMXPMDQWFNA-JQBIEYAESA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C ZINC000101650521 568847329 /nfs/dbraw/zinc/84/73/29/568847329.db2.gz FTNFMXPMDQWFNA-JQBIEYAESA-N 0 2 431.945 4.556 40 30 IJEBLN Cc1cccc(C)c1NC(=O)CC1S/C(=N\N=C\c2ccc(Cl)cc2Cl)NC1=O ZINC000009561677 569297309 /nfs/dbraw/zinc/29/73/09/569297309.db2.gz NNWOKOJFONKJTG-GENGVREBSA-N 0 2 449.363 4.561 40 30 IJEBLN Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2Cl)NC1=O ZINC000009561677 569297310 /nfs/dbraw/zinc/29/73/10/569297310.db2.gz NNWOKOJFONKJTG-GENGVREBSA-N 0 2 449.363 4.561 40 30 IJEBLN CCOc1ccccc1/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 ZINC000102961543 521450523 /nfs/dbraw/zinc/45/05/23/521450523.db2.gz ZXQMCOUEYUHWFX-LRJXLTTPSA-N 0 2 449.532 4.839 40 30 IJEBLN CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 ZINC000102961543 521450533 /nfs/dbraw/zinc/45/05/33/521450533.db2.gz ZXQMCOUEYUHWFX-LRJXLTTPSA-N 0 2 449.532 4.839 40 30 IJEBLN O=C(NCc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2 ZINC000408787987 556856810 /nfs/dbraw/zinc/85/68/10/556856810.db2.gz BUSKVAALSSRHOO-QFEZKATASA-N 0 2 435.505 4.921 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408813653 556865071 /nfs/dbraw/zinc/86/50/71/556865071.db2.gz NRLPJSJHEVLCOY-XSFVSMFZSA-N 0 2 432.863 4.724 40 30 IJEBLN COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O)c(Br)c3)S2)cc1 ZINC000408968056 556903581 /nfs/dbraw/zinc/90/35/81/556903581.db2.gz ZENGUQHIGIXOAV-RIYZIHGNSA-N 0 2 439.718 4.708 40 30 IJEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc(O)c(OC)c3)sc1C2 ZINC000409040037 556928746 /nfs/dbraw/zinc/92/87/46/556928746.db2.gz FIPRIJPNQOHYBT-ZVBGSRNCSA-N 0 2 431.311 4.950 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccc(C)cc2C)C(=O)N1C ZINC000101649824 568846797 /nfs/dbraw/zinc/84/67/97/568846797.db2.gz HOQLFXGGAOSZPX-QAYQYMSWSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1C ZINC000101649824 568846798 /nfs/dbraw/zinc/84/67/98/568846798.db2.gz HOQLFXGGAOSZPX-QAYQYMSWSA-N 0 2 431.945 4.556 40 30 IJEBLN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3cccc4ccccc43)c2=O)c(C#N)c1C ZINC000100945124 556613100 /nfs/dbraw/zinc/61/31/00/556613100.db2.gz PVNQQAVSYHZVOK-UYRXBGFRSA-N 0 2 444.516 4.977 40 30 IJEBLN CCOC(=O)c1sc(N=CC2C(C)=NN(c3cccc4ccccc43)C2=O)c(C#N)c1C ZINC000100945124 556613102 /nfs/dbraw/zinc/61/31/02/556613102.db2.gz PVNQQAVSYHZVOK-UYRXBGFRSA-N 0 2 444.516 4.977 40 30 IJEBLN O=C(NCc1ccccc1)c1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2 ZINC000408785490 556855845 /nfs/dbraw/zinc/85/58/45/556855845.db2.gz GLPHQKGCOSKMAB-QFEZKATASA-N 0 2 435.505 4.921 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000408809465 556861802 /nfs/dbraw/zinc/86/18/02/556861802.db2.gz HPNRJCPWSTZGRM-XSFVSMFZSA-N 0 2 432.863 4.724 40 30 IJEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3cccc(OC)c3O)sc1C2 ZINC000409046824 556931331 /nfs/dbraw/zinc/93/13/31/556931331.db2.gz MODCVQOHJXGJJS-ZVBGSRNCSA-N 0 2 431.311 4.950 40 30 IJEBLN CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc2ccccc2c1 ZINC000006197451 568876300 /nfs/dbraw/zinc/87/63/00/568876300.db2.gz ISIXXNNOCDWKON-OAQYLSRUSA-N 0 2 440.528 4.971 40 30 IJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000059254544 523469087 /nfs/dbraw/zinc/46/90/87/523469087.db2.gz IRJIMRWPPNBRJL-SIHNDCSESA-N 0 2 445.544 4.856 40 30 IJEBLN COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000059254544 523469092 /nfs/dbraw/zinc/46/90/92/523469092.db2.gz IRJIMRWPPNBRJL-SIHNDCSESA-N 0 2 445.544 4.856 40 30 IJEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)cc1 ZINC000014403329 556415420 /nfs/dbraw/zinc/41/54/20/556415420.db2.gz GROKCKCBMCEKEA-GOTYSUTNSA-N 0 2 431.945 4.719 40 30 IJEBLN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)cc1 ZINC000014403329 556415423 /nfs/dbraw/zinc/41/54/23/556415423.db2.gz GROKCKCBMCEKEA-GOTYSUTNSA-N 0 2 431.945 4.719 40 30 IJEBLN CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(Br)cc1 ZINC000408962329 556901280 /nfs/dbraw/zinc/90/12/80/556901280.db2.gz HKXPMPICTRRIAZ-UDIJICLVSA-N 0 2 448.298 4.687 40 30 IJEBLN CCOc1ccc(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3)N(CC)C2=O)cc1 ZINC000100246440 557255696 /nfs/dbraw/zinc/25/56/96/557255696.db2.gz PDUUMBDOXYWSQM-JQBIEYAESA-N 0 2 431.945 4.719 40 30 IJEBLN CCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3)N(CC)C2=O)cc1 ZINC000100246440 557255702 /nfs/dbraw/zinc/25/57/02/557255702.db2.gz PDUUMBDOXYWSQM-JQBIEYAESA-N 0 2 431.945 4.719 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccc(C)cc2C)C(=O)N1C ZINC000101649817 568846751 /nfs/dbraw/zinc/84/67/51/568846751.db2.gz HOQLFXGGAOSZPX-JQBIEYAESA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1C ZINC000101649817 568846752 /nfs/dbraw/zinc/84/67/52/568846752.db2.gz HOQLFXGGAOSZPX-JQBIEYAESA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C ZINC000101650515 568847416 /nfs/dbraw/zinc/84/74/16/568847416.db2.gz ZYHJZIKYGOYRQE-JQBIEYAESA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C ZINC000101650515 568847419 /nfs/dbraw/zinc/84/74/19/568847419.db2.gz ZYHJZIKYGOYRQE-JQBIEYAESA-N 0 2 431.945 4.556 40 30 IJEBLN CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)ccc1OCC(C)C ZINC000107920992 569262428 /nfs/dbraw/zinc/26/24/28/569262428.db2.gz WKOGMUWCJXFZFI-XLZGVGHGSA-N 0 2 431.583 4.952 40 30 IJEBLN COc1ccc(NN=C2C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc1 ZINC000009659750 569556713 /nfs/dbraw/zinc/55/67/13/569556713.db2.gz VLXXAQZGDRTAOR-MOHJPFBDSA-N 0 2 425.901 4.663 40 30 IJEBLN Oc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br ZINC000408932274 556896132 /nfs/dbraw/zinc/89/61/32/556896132.db2.gz VGMMQVUWDKQVPZ-RGVLZGJSSA-N 0 2 440.135 4.504 40 30 IJEBLN COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O ZINC000409035331 556928472 /nfs/dbraw/zinc/92/84/72/556928472.db2.gz PLUVQZMFKDOHKV-UHFFFAOYSA-N 0 2 436.335 4.759 40 30 IJEBLN O=C(N=C1NC(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S1)c1ccc(Cl)cc1 ZINC000409123630 556962474 /nfs/dbraw/zinc/96/24/74/556962474.db2.gz HTDMQCJPEGWTAS-QPEQYQDCSA-N 0 2 427.696 4.753 40 30 IJEBLN Cc1cc(/C=N/c2c(Br)cc(O)cc2Br)c(O)c([N+](=O)[O-])c1 ZINC000038162489 557223429 /nfs/dbraw/zinc/22/34/29/557223429.db2.gz JFLRHZXRRMZZHL-UBKPWBPPSA-N 0 2 430.052 4.590 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)SC2=N)s1 ZINC000108996126 569262520 /nfs/dbraw/zinc/26/25/20/569262520.db2.gz PBQAIQWDEDYKCG-NEORNSOTSA-N 0 2 446.557 4.969 40 30 IJEBLN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccco1 ZINC000016136731 556585115 /nfs/dbraw/zinc/58/51/15/556585115.db2.gz YEOOPDYWERWCIB-BMZJSHLCSA-N 0 2 425.297 4.767 40 30 IJEBLN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccco1 ZINC000016136731 556585118 /nfs/dbraw/zinc/58/51/18/556585118.db2.gz YEOOPDYWERWCIB-BMZJSHLCSA-N 0 2 425.297 4.767 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=N)s1 ZINC000136631106 556722603 /nfs/dbraw/zinc/72/26/03/556722603.db2.gz RWTZFVACSAFVPC-USPXZXIHSA-N 0 2 426.479 4.687 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1C ZINC000100633447 557116321 /nfs/dbraw/zinc/11/63/21/557116321.db2.gz PWKHTSWLPRUZPA-BIBRTQAFSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C ZINC000100633447 557116325 /nfs/dbraw/zinc/11/63/25/557116325.db2.gz PWKHTSWLPRUZPA-BIBRTQAFSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000408534130 555749955 /nfs/dbraw/zinc/74/99/55/555749955.db2.gz LKIYHQGHSQEFRR-SSRKWXPQSA-N 0 2 441.447 4.712 40 30 IJEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000408535919 555756887 /nfs/dbraw/zinc/75/68/87/555756887.db2.gz PAEOGIPGVZSENV-BKOKDNAXSA-N 0 2 441.447 4.712 40 30 IJEBLN NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1 ZINC000016450162 556609170 /nfs/dbraw/zinc/60/91/70/556609170.db2.gz GHVMOGQHVHSLEA-WYMPLXKRSA-N 0 2 440.912 4.951 40 30 IJEBLN O=C(NCc1ccco1)c1c2c(sc1/N=C\c1ccc(O)c([N+](=O)[O-])c1)CCCC2 ZINC000408850764 556870940 /nfs/dbraw/zinc/87/09/40/556870940.db2.gz DXVRFQISOBUPAO-KSEXSDGBSA-N 0 2 425.466 4.514 40 30 IJEBLN CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Cl)c1 ZINC000409278512 557045073 /nfs/dbraw/zinc/04/50/73/557045073.db2.gz FTJDHFFDCYSEPO-UHFFFAOYSA-N 0 2 441.112 4.616 40 30 IJEBLN O=C1c2ccccc2S/C1=C/c1cc(Br)c(O)c(Br)c1O ZINC000096580894 557838215 /nfs/dbraw/zinc/83/82/15/557838215.db2.gz VHHHVJAFGMJUDW-IZZDOVSWSA-N 0 2 428.101 4.952 40 30 IJEBLN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000101649691 568846775 /nfs/dbraw/zinc/84/67/75/568846775.db2.gz UZUDIJGDOQQCSV-CLXZYQIKSA-N 0 2 444.969 4.848 40 30 IJEBLN Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000101649691 568846776 /nfs/dbraw/zinc/84/67/76/568846776.db2.gz UZUDIJGDOQQCSV-CLXZYQIKSA-N 0 2 444.969 4.848 40 30 IJEBLN Cc1ccc(Cl)cc1NC(=O)CC1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000101649682 568846782 /nfs/dbraw/zinc/84/67/82/568846782.db2.gz JORRDVIDLOUQIY-CLXZYQIKSA-N 0 2 444.969 4.848 40 30 IJEBLN Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000101649682 568846783 /nfs/dbraw/zinc/84/67/83/568846783.db2.gz JORRDVIDLOUQIY-CLXZYQIKSA-N 0 2 444.969 4.848 40 30 IJEBLN CC1=NN(c2ccc(Br)c(C)c2)C(=O)C1C=Nc1sc2c(c1C#N)CCC2 ZINC000408527214 569286267 /nfs/dbraw/zinc/28/62/67/569286267.db2.gz DABQUSPRMOOBOY-YBEGLDIGSA-N 0 2 441.354 4.898 40 30 IJEBLN Cc1nnc(S)n(/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc32)c1=O ZINC000408814467 556865302 /nfs/dbraw/zinc/86/53/02/556865302.db2.gz FUMAYKCILNNLBE-WYMPLXKRSA-N 0 2 436.924 4.503 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O ZINC000408879034 556877383 /nfs/dbraw/zinc/87/73/83/556877383.db2.gz AGTJRFMBABABJF-PGMHBOJBSA-N 0 2 426.472 4.633 40 30 IJEBLN COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc4c(c3)OCO4)sc1C2 ZINC000409057762 556934950 /nfs/dbraw/zinc/93/49/50/556934950.db2.gz QRQVTTWNUDRBMA-ODCIPOBUSA-N 0 2 429.295 4.965 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)SC2=N)s1 ZINC000108994337 569262511 /nfs/dbraw/zinc/26/25/11/569262511.db2.gz SSSHGGLBDGKPIP-OFDIPOHZSA-N 0 2 426.479 4.687 40 30 IJEBLN N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Br)cc(Br)c1O ZINC000408980009 569585157 /nfs/dbraw/zinc/58/51/57/569585157.db2.gz PKJPRCJDRAXLMO-UHFFFAOYSA-N 0 2 445.114 5.100 40 30 IJEBLN COc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)C=C2OC(=O)c1ccccc1 ZINC000001619782 555706323 /nfs/dbraw/zinc/70/63/23/555706323.db2.gz PNLQYXMGIZJFMN-OAQYLSRUSA-N 0 2 440.455 4.580 40 30 IJEBLN CCn1c2ccccc2[nH]c1=NN=Cc1cc(Br)cc(Br)c1O ZINC000408692169 556094832 /nfs/dbraw/zinc/09/48/32/556094832.db2.gz GEOYXUFULWWVJS-DJKKODMXSA-N 0 2 438.123 4.733 40 30 IJEBLN CCn1c2ccccc2nc1NN=Cc1cc(Br)cc(Br)c1O ZINC000408692169 556094833 /nfs/dbraw/zinc/09/48/33/556094833.db2.gz GEOYXUFULWWVJS-DJKKODMXSA-N 0 2 438.123 4.733 40 30 IJEBLN Cn1c(/N=C/c2cc([N+](=O)[O-])c3ccccc3c2O)nc2ccc(Br)cc21 ZINC000016363855 556603413 /nfs/dbraw/zinc/60/34/13/556603413.db2.gz AEDCDFZYCQUHIH-UFFVCSGVSA-N 0 2 425.242 4.853 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)SC2=N)s1 ZINC000136455524 556722565 /nfs/dbraw/zinc/72/25/65/556722565.db2.gz FOXODRKQGQJNFL-HNNQCDMISA-N 0 2 440.506 4.995 40 30 IJEBLN O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000408904202 556883623 /nfs/dbraw/zinc/88/36/23/556883623.db2.gz GJLKAJMYGRMXAV-BTRCZGFISA-N 0 2 445.500 4.973 40 30 IJEBLN C=CCOc1c(CC=C)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000059135597 557815261 /nfs/dbraw/zinc/81/52/61/557815261.db2.gz QUTSQMMHVZCMSZ-CPNJWEJPSA-N 0 2 436.439 4.634 40 30 IJEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1O ZINC000059135554 557815374 /nfs/dbraw/zinc/81/53/74/557815374.db2.gz JZEFZYFCHNYYIL-OQLLNIDSSA-N 0 2 445.244 4.529 40 30 IJEBLN N#Cc1cc(-c2cccs2)c(=O)[nH]c1SCC(=O)c1ccc(Br)cc1 ZINC000016430701 568900361 /nfs/dbraw/zinc/90/03/61/568900361.db2.gz MCPCOSCPAHXIJU-UHFFFAOYSA-N 0 2 431.336 4.713 40 30 IJEBLN CCCCCCOc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000020582497 520104650 /nfs/dbraw/zinc/10/46/50/520104650.db2.gz XNCWESNGAWVKNJ-FQEVSTJZSA-N 0 2 425.554 4.894 40 30 IJEBLN CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000020582497 520104659 /nfs/dbraw/zinc/10/46/59/520104659.db2.gz XNCWESNGAWVKNJ-FQEVSTJZSA-N 0 2 425.554 4.894 40 30 IJEBLN Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3cc(Br)cc([N+](=O)[O-])c3O)S2)c1 ZINC000408721207 556148447 /nfs/dbraw/zinc/14/84/47/556148447.db2.gz MJZQNRSUCDEJJE-CHHVJCJISA-N 0 2 448.298 4.571 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000408897267 556883126 /nfs/dbraw/zinc/88/31/26/556883126.db2.gz IRNLXXNEDPSAOS-PXLXIMEGSA-N 0 2 426.472 4.688 40 30 IJEBLN C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000409047505 556931535 /nfs/dbraw/zinc/93/15/35/556931535.db2.gz OBVZONNKXKATEZ-LICLKQGHSA-N 0 2 445.302 4.841 40 30 IJEBLN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000059135175 557814980 /nfs/dbraw/zinc/81/49/80/557814980.db2.gz LWHILMOAXTZHMN-RIYZIHGNSA-N 0 2 433.222 4.651 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C ZINC000101649800 568846747 /nfs/dbraw/zinc/84/67/47/568846747.db2.gz LVRISRZUMWJQIC-IPVOUAOMSA-N 0 2 445.972 4.864 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C ZINC000101649800 568846748 /nfs/dbraw/zinc/84/67/48/568846748.db2.gz LVRISRZUMWJQIC-IPVOUAOMSA-N 0 2 445.972 4.864 40 30 IJEBLN CCCCCCOc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000020582501 520106399 /nfs/dbraw/zinc/10/63/99/520106399.db2.gz XNCWESNGAWVKNJ-HXUWFJFHSA-N 0 2 425.554 4.894 40 30 IJEBLN CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000020582501 520106404 /nfs/dbraw/zinc/10/64/04/520106404.db2.gz XNCWESNGAWVKNJ-HXUWFJFHSA-N 0 2 425.554 4.894 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2cccc(C)c2C)C(=O)N1C ZINC000101650524 568847324 /nfs/dbraw/zinc/84/73/24/568847324.db2.gz FTNFMXPMDQWFNA-QAYQYMSWSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C ZINC000101650524 568847325 /nfs/dbraw/zinc/84/73/25/568847325.db2.gz FTNFMXPMDQWFNA-QAYQYMSWSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1cc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(O)c([N+](=O)[O-])c1 ZINC000035183057 522006439 /nfs/dbraw/zinc/00/64/39/522006439.db2.gz AKUIJCUTHOKPGI-MYYYXRDXSA-N 0 2 441.447 4.879 40 30 IJEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)c1 ZINC000408721577 556147608 /nfs/dbraw/zinc/14/76/08/556147608.db2.gz UUHJMURSCYJMOW-AWQFTUOYSA-N 0 2 427.214 4.721 40 30 IJEBLN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(O)c(Cl)c1 ZINC000408893493 556881668 /nfs/dbraw/zinc/88/16/68/556881668.db2.gz GMPLTWVNNFRIEI-QGZVFWFLSA-N 0 2 430.287 4.831 40 30 IJEBLN CCOc1ccccc1/N=C1\SC(CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 ZINC000009373335 569295959 /nfs/dbraw/zinc/29/59/59/569295959.db2.gz ZXQMCOUEYUHWFX-TYGLDRHGSA-N 0 2 449.532 4.839 40 30 IJEBLN CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 ZINC000009373335 569295960 /nfs/dbraw/zinc/29/59/60/569295960.db2.gz ZXQMCOUEYUHWFX-TYGLDRHGSA-N 0 2 449.532 4.839 40 30 IJEBLN O=c1nc(NN=Cc2cc(Cl)cc(Cl)c2O)n(-c2ccccc2)c2ccccc12 ZINC000408730813 556176127 /nfs/dbraw/zinc/17/61/27/556176127.db2.gz HZNIHOYMWPKJIC-WYMPLXKRSA-N 0 2 425.275 4.678 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O ZINC000408804720 556860532 /nfs/dbraw/zinc/86/05/32/556860532.db2.gz GWXYALSLWLGUFG-CJLVFECKSA-N 0 2 426.472 4.633 40 30 IJEBLN C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000409099750 556954655 /nfs/dbraw/zinc/95/46/55/556954655.db2.gz SLOOBPVAKUTBPR-RVDMUPIBSA-N 0 2 440.286 4.801 40 30 IJEBLN CCOc1cccc(NC(=O)CC2S/C(=N/c3ccc(C)c(Cl)c3)N(C)C2=O)c1 ZINC000102406746 557301879 /nfs/dbraw/zinc/30/18/79/557301879.db2.gz FDWSYQYVIFOGLR-QAYQYMSWSA-N 0 2 431.945 4.637 40 30 IJEBLN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)c(Cl)c3)N(C)C2=O)c1 ZINC000102406746 557301884 /nfs/dbraw/zinc/30/18/84/557301884.db2.gz FDWSYQYVIFOGLR-QAYQYMSWSA-N 0 2 431.945 4.637 40 30 IJEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)ccc1OC ZINC000059198348 557818534 /nfs/dbraw/zinc/81/85/34/557818534.db2.gz HVPKLOYODYOIBA-GZTJUZNOSA-N 0 2 441.281 4.693 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2cc(C)ccc2C)C(=O)N1C ZINC000101649808 568846739 /nfs/dbraw/zinc/84/67/39/568846739.db2.gz BVPDNCDBMXMOGU-JQBIEYAESA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2cc(C)ccc2C)C(=O)N1C ZINC000101649808 568846740 /nfs/dbraw/zinc/84/67/40/568846740.db2.gz BVPDNCDBMXMOGU-JQBIEYAESA-N 0 2 431.945 4.556 40 30 IJEBLN Cc1c(Cl)cccc1NC(=O)CC1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000101649695 525767894 /nfs/dbraw/zinc/76/78/94/525767894.db2.gz UZUDIJGDOQQCSV-XGTYDZQNSA-N 0 2 444.969 4.848 40 30 IJEBLN Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000101649695 525767911 /nfs/dbraw/zinc/76/79/11/525767911.db2.gz UZUDIJGDOQQCSV-XGTYDZQNSA-N 0 2 444.969 4.848 40 30 IJEBLN COc1cc2c(cc1OC)[C@H](C#N)N(C(=O)c1ccccc1)C=C2OC(=O)c1ccccc1 ZINC000005884559 556068447 /nfs/dbraw/zinc/06/84/47/556068447.db2.gz PNLQYXMGIZJFMN-NRFANRHFSA-N 0 2 440.455 4.580 40 30 IJEBLN Cc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc(O)cc2Br)c1O ZINC000038162485 557223136 /nfs/dbraw/zinc/22/31/36/557223136.db2.gz RHGUAENAPOUXOS-UBKPWBPPSA-N 0 2 430.052 4.590 40 30 IJEBLN CCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)cc1 ZINC000014403326 556415322 /nfs/dbraw/zinc/41/53/22/556415322.db2.gz GROKCKCBMCEKEA-YQMDHOPXSA-N 0 2 431.945 4.719 40 30 IJEBLN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)cc1 ZINC000014403326 556415330 /nfs/dbraw/zinc/41/53/30/556415330.db2.gz GROKCKCBMCEKEA-YQMDHOPXSA-N 0 2 431.945 4.719 40 30 IJEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000408807994 556861338 /nfs/dbraw/zinc/86/13/38/556861338.db2.gz PMSWOMJMEJQPGN-MHWRWJLKSA-N 0 2 431.275 4.533 40 30 IJEBLN O=C(NCc1ccco1)c1c2c(sc1/N=C\c1cc([N+](=O)[O-])ccc1O)CCCC2 ZINC000408842584 556868155 /nfs/dbraw/zinc/86/81/55/556868155.db2.gz AWDOMLNXASAJQB-KSEXSDGBSA-N 0 2 425.466 4.514 40 30 IJEBLN C=CCc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc(OCC)c1OCc1ccccc1 ZINC000409318827 557061275 /nfs/dbraw/zinc/06/12/75/557061275.db2.gz ZXKRPHPTDWXKOX-VAWYXSNFSA-N 0 2 449.463 4.673 40 30 IJEBLN CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc2ccccc2c1 ZINC000000796573 557193112 /nfs/dbraw/zinc/19/31/12/557193112.db2.gz ISIXXNNOCDWKON-NRFANRHFSA-N 0 2 440.528 4.971 40 30 IJEBLN C=CCn1c(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000001161080 568833067 /nfs/dbraw/zinc/83/30/67/568833067.db2.gz JPFGXIDAYLZLHO-CPNJWEJPSA-N 0 2 433.895 4.764 40 30 IJEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1Cl ZINC000101649676 568846791 /nfs/dbraw/zinc/84/67/91/568846791.db2.gz QDWUTTALLCLVAL-XGTYDZQNSA-N 0 2 444.969 4.848 40 30 IJEBLN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1Cl ZINC000101649676 568846792 /nfs/dbraw/zinc/84/67/92/568846792.db2.gz QDWUTTALLCLVAL-XGTYDZQNSA-N 0 2 444.969 4.848 40 30 IJEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1 ZINC000020595549 520390511 /nfs/dbraw/zinc/39/05/11/520390511.db2.gz SDOQNTSPTZOSMN-IPQBESIJSA-N 0 2 429.517 4.595 40 30 IJEBLN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CC)C2=O)cc1 ZINC000020595549 520390520 /nfs/dbraw/zinc/39/05/20/520390520.db2.gz SDOQNTSPTZOSMN-IPQBESIJSA-N 0 2 429.517 4.595 40 30 IJEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000408534474 555751428 /nfs/dbraw/zinc/75/14/28/555751428.db2.gz MBFRJJBZRPLMNV-BFWVLLQCSA-N 0 2 441.447 4.712 40 30 IJEBLN O=[N+]([O-])c1cccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn32)c1O ZINC000408721160 556148112 /nfs/dbraw/zinc/14/81/12/556148112.db2.gz LOIUYJMSLXSLOW-AWQFTUOYSA-N 0 2 427.214 4.721 40 30 IJEBLN CC1(C)CC(=O)C(C(c2ccc(O)c([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000008926583 556852450 /nfs/dbraw/zinc/85/24/50/556852450.db2.gz ATBBPWPICQGUMN-UHFFFAOYSA-N 0 2 429.469 4.786 40 30 IJEBLN Oc1c(Br)cc(C=NN=c2[nH]c3ccccc3s2)c(O)c1Br ZINC000096600892 557838484 /nfs/dbraw/zinc/83/84/84/557838484.db2.gz FJOXPIUAYXYVCO-FMQZQXMHSA-N 0 2 443.120 4.679 40 30 IJEBLN CCn1c2ccccc2nc1NN=Cc1cc(Br)c(O)c(Br)c1 ZINC000408692885 556092770 /nfs/dbraw/zinc/09/27/70/556092770.db2.gz XPFPXLBJJNIGDI-DJKKODMXSA-N 0 2 438.123 4.733 40 30 IJEBLN CCn1c(=O)c(C=NNc2nnc(-c3ccccc3)c3ccccc32)c(O)c2ccccc21 ZINC000016162809 556586693 /nfs/dbraw/zinc/58/66/93/556586693.db2.gz UXGIERYCHPUIEK-JVWAILMASA-N 0 2 435.487 4.783 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)SC2=N)s1 ZINC000136139975 556722290 /nfs/dbraw/zinc/72/22/90/556722290.db2.gz SSSHGGLBDGKPIP-USPXZXIHSA-N 0 2 426.479 4.687 40 30 IJEBLN CCN1C(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)S/C1=N/c1ccc(OC)cc1 ZINC000409249139 557029854 /nfs/dbraw/zinc/02/98/54/557029854.db2.gz JOCUMOHBXSXCNH-IQLOBFSESA-N 0 2 433.873 4.586 40 30 IJEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c(C)c1 ZINC000100628256 557116144 /nfs/dbraw/zinc/11/61/44/557116144.db2.gz ABNFMICRVNFXRQ-RXYYWTOOSA-N 0 2 438.578 4.812 40 30 IJEBLN Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c(C)c1 ZINC000100628256 557116147 /nfs/dbraw/zinc/11/61/47/557116147.db2.gz ABNFMICRVNFXRQ-RXYYWTOOSA-N 0 2 438.578 4.812 40 30 IJEBLN Oc1c(Br)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1Br ZINC000058837572 557812782 /nfs/dbraw/zinc/81/27/82/557812782.db2.gz IUEYQPBDRXPEHI-DENHBWNVSA-N 0 2 439.029 4.777 40 30 IJEBLN Oc1c(Br)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Br ZINC000058837572 557812783 /nfs/dbraw/zinc/81/27/83/557812783.db2.gz IUEYQPBDRXPEHI-DENHBWNVSA-N 0 2 439.029 4.777 40 30 IJEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c(C)c1 ZINC000101650399 568847486 /nfs/dbraw/zinc/84/74/86/568847486.db2.gz FRTJNQVEUKRCLG-LWYOUWALSA-N 0 2 433.936 4.994 40 30 IJEBLN Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c(C)c1 ZINC000101650399 568847488 /nfs/dbraw/zinc/84/74/88/568847488.db2.gz FRTJNQVEUKRCLG-LWYOUWALSA-N 0 2 433.936 4.994 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)SC2=N)s1 ZINC000033650721 569261759 /nfs/dbraw/zinc/26/17/59/569261759.db2.gz RWTZFVACSAFVPC-OFDIPOHZSA-N 0 2 426.479 4.687 40 30 IJEBLN Cc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000012621613 525040259 /nfs/dbraw/zinc/04/02/59/525040259.db2.gz OVSUMHDTMBDONQ-LPYMAVHISA-N 0 2 444.900 4.803 40 30 IJEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000408535744 555764736 /nfs/dbraw/zinc/76/47/36/555764736.db2.gz OQDVNXCDMGISLA-CQSZACIVSA-N 0 2 444.196 4.614 40 30 IJEBLN COc1ccc(-c2ccc(C=C3SC(=N)C(c4nccs4)=C3O)o2)c([N+](=O)[O-])c1 ZINC000137334911 556723640 /nfs/dbraw/zinc/72/36/40/556723640.db2.gz QJUMEECTZNDRCX-RCRSJKOXSA-N 0 2 427.463 4.738 40 30 IJEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000408779821 556853927 /nfs/dbraw/zinc/85/39/27/556853927.db2.gz LLVRSSSYUDNYEF-CXUHLZMHSA-N 0 2 445.302 4.841 40 30 IJEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl ZINC000408852547 556869897 /nfs/dbraw/zinc/86/98/97/556869897.db2.gz HLBOJWIPZMKFLL-CXUHLZMHSA-N 0 2 445.302 4.841 40 30 IJEBLN CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCCCC2)cc1 ZINC000408962674 556901515 /nfs/dbraw/zinc/90/15/15/556901515.db2.gz JDIDPZKTYGIOBU-HNNYNVTISA-N 0 2 438.509 4.525 40 30 IJEBLN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c(C)c1 ZINC000100628257 557116170 /nfs/dbraw/zinc/11/61/70/557116170.db2.gz ABNFMICRVNFXRQ-WAVOGARWSA-N 0 2 438.578 4.812 40 30 IJEBLN Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c(C)c1 ZINC000100628257 557116173 /nfs/dbraw/zinc/11/61/73/557116173.db2.gz ABNFMICRVNFXRQ-WAVOGARWSA-N 0 2 438.578 4.812 40 30 IJEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1 ZINC000020595543 520391107 /nfs/dbraw/zinc/39/11/07/520391107.db2.gz XNCQHHNTLMKXOC-ZPKJPUMHSA-N 0 2 425.554 4.682 40 30 IJEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)c1 ZINC000408535920 555756766 /nfs/dbraw/zinc/75/67/66/555756766.db2.gz PAEOGIPGVZSENV-SSRKWXPQSA-N 0 2 441.447 4.712 40 30 IJEBLN CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1 ZINC000408539547 555790227 /nfs/dbraw/zinc/79/02/27/555790227.db2.gz XFEPXLMRKAYXNE-XLNRJJMWSA-N 0 2 436.508 4.798 40 30 IJEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl ZINC000408802957 556859716 /nfs/dbraw/zinc/85/97/16/556859716.db2.gz JPTQOWVSORQVED-OQLLNIDSSA-N 0 2 431.275 4.533 40 30 IJEBLN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl ZINC000408983108 556908198 /nfs/dbraw/zinc/90/81/98/556908198.db2.gz KOJKJFBZOVIDRF-YBEGLDIGSA-N 0 2 445.302 4.787 40 30 IJEBLN CCOc1ccccc1/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 ZINC000102961545 568900306 /nfs/dbraw/zinc/90/03/06/568900306.db2.gz ZXQMCOUEYUHWFX-JXDROGBKSA-N 0 2 449.532 4.839 40 30 IJEBLN CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 ZINC000102961545 568900309 /nfs/dbraw/zinc/90/03/09/568900309.db2.gz ZXQMCOUEYUHWFX-JXDROGBKSA-N 0 2 449.532 4.839 40 30 IJEBLN CCOc1ccccc1/N=C1\SC(CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 ZINC000012623783 521450717 /nfs/dbraw/zinc/45/07/17/521450717.db2.gz ZXQMCOUEYUHWFX-MONKAWABSA-N 0 2 449.532 4.839 40 30 IJEBLN CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 ZINC000012623783 521450730 /nfs/dbraw/zinc/45/07/30/521450730.db2.gz ZXQMCOUEYUHWFX-MONKAWABSA-N 0 2 449.532 4.839 40 30 IJEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(N=Nc2ccccc2)cc1 ZINC000408530367 555726906 /nfs/dbraw/zinc/72/69/06/555726906.db2.gz FDRSWSGCQLABMJ-DUHFKXEDSA-N 0 2 429.411 4.843 40 30 IJEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O ZINC000408799960 556858109 /nfs/dbraw/zinc/85/81/09/556858109.db2.gz MBSOCROMXBKUCD-MHWRWJLKSA-N 0 2 431.275 4.533 40 30 IJEBLN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1CC=C ZINC000408981367 556907805 /nfs/dbraw/zinc/90/78/05/556907805.db2.gz ARRLEODBOGASPD-UYRXBGFRSA-N 0 2 436.895 4.608 40 30 IJEBLN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC ZINC000059135473 557815361 /nfs/dbraw/zinc/81/53/61/557815361.db2.gz SDIMGMLFHNDVTI-MHWRWJLKSA-N 0 2 444.846 4.949 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2cc(C)ccc2C)C(=O)N1C ZINC000101649812 568846745 /nfs/dbraw/zinc/84/67/45/568846745.db2.gz BVPDNCDBMXMOGU-QAYQYMSWSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cc(C)ccc2C)C(=O)N1C ZINC000101649812 568846746 /nfs/dbraw/zinc/84/67/46/568846746.db2.gz BVPDNCDBMXMOGU-QAYQYMSWSA-N 0 2 431.945 4.556 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)SC2=N)s1 ZINC000137741971 569262691 /nfs/dbraw/zinc/26/26/91/569262691.db2.gz KVJGBSVZZKIOHH-HNNQCDMISA-N 0 2 440.506 4.995 40 30 IJEBLN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(C)c3)N(C)C2=O)cc1 ZINC000020595545 520390571 /nfs/dbraw/zinc/39/05/71/520390571.db2.gz XNCQHHNTLMKXOC-KHUIZHDGSA-N 0 2 425.554 4.682 40 30 IJEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1ccc(N=Nc2ccccc2)cc1 ZINC000408530372 555726947 /nfs/dbraw/zinc/72/69/47/555726947.db2.gz FDRSWSGCQLABMJ-HFVMHTQLSA-N 0 2 429.411 4.843 40 30 IJEBLN COc1ccc(-c2ccc(C=C3SC(=N)C(c4nccs4)=C3O)o2)c([N+](=O)[O-])c1 ZINC000035198157 555993978 /nfs/dbraw/zinc/99/39/78/555993978.db2.gz QJUMEECTZNDRCX-COTUQWOHSA-N 0 2 427.463 4.738 40 30 IJEBLN C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O ZINC000408810526 556862167 /nfs/dbraw/zinc/86/21/67/556862167.db2.gz TUTJXKAEVOVIDB-RVDMUPIBSA-N 0 2 431.275 4.533 40 30 IJEBLN CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(O)c(Cl)c1 ZINC000408893490 556881702 /nfs/dbraw/zinc/88/17/02/556881702.db2.gz GMPLTWVNNFRIEI-KRWDZBQOSA-N 0 2 430.287 4.831 40 30 IJEBLN O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000100508640 557263000 /nfs/dbraw/zinc/26/30/00/557263000.db2.gz MHKFCMOEBOSBMX-AWQFTUOYSA-N 0 2 428.322 4.707 40 30 IJEBLN Cc1ccc(NC(=O)CC2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1Cl ZINC000101649669 568846799 /nfs/dbraw/zinc/84/67/99/568846799.db2.gz QDWUTTALLCLVAL-CLXZYQIKSA-N 0 2 444.969 4.848 40 30 IJEBLN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1Cl ZINC000101649669 568846800 /nfs/dbraw/zinc/84/68/00/568846800.db2.gz QDWUTTALLCLVAL-CLXZYQIKSA-N 0 2 444.969 4.848 40 30 IJEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(N=Nc3ccccc3)cc2)C1=O ZINC000408534475 555751416 /nfs/dbraw/zinc/75/14/16/555751416.db2.gz MBFRJJBZRPLMNV-CPRZGYTKSA-N 0 2 441.447 4.712 40 30 IJEBLN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000408782450 556854977 /nfs/dbraw/zinc/85/49/77/556854977.db2.gz HCHUENJQYUHVSG-OQLLNIDSSA-N 0 2 431.275 4.533 40 30 IJEBLN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000059135234 557814920 /nfs/dbraw/zinc/81/49/20/557814920.db2.gz XPTOTSCVABLRFR-OQLLNIDSSA-N 0 2 430.819 4.559 40 30 IJEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCC ZINC000059135604 557815337 /nfs/dbraw/zinc/81/53/37/557815337.db2.gz PVHQOIGJTANWRH-CPNJWEJPSA-N 0 2 438.455 4.858 40 30 IJEBLN Cc1cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c(O)c([N+](=O)[O-])c1 ZINC000038162720 569262096 /nfs/dbraw/zinc/26/20/96/569262096.db2.gz CHOIMIOWRJUZGC-BHGWPJFGSA-N 0 2 435.823 4.813 40 30 IJEBLN N#Cc1ccccc1COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000059135647 569459394 /nfs/dbraw/zinc/45/93/94/569459394.db2.gz SIWPQNWLRGAGAV-FYJGNVAPSA-N 0 2 441.418 4.783 40 30 IJEBLN CCOc1ccc(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3)N(CC)C2=O)cc1 ZINC000100246435 521071696 /nfs/dbraw/zinc/07/16/96/521071696.db2.gz PDUUMBDOXYWSQM-QAYQYMSWSA-N 0 2 431.945 4.719 40 30 IJEBLN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3)N(CC)C2=O)cc1 ZINC000100246435 521071707 /nfs/dbraw/zinc/07/17/07/521071707.db2.gz PDUUMBDOXYWSQM-QAYQYMSWSA-N 0 2 431.945 4.719 40 30 IJEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1 ZINC000408535741 555764705 /nfs/dbraw/zinc/76/47/05/555764705.db2.gz OQDVNXCDMGISLA-AWEZNQCLSA-N 0 2 444.196 4.614 40 30 IJEBLN CCCCCCCCNC(=O)C[C@H]1SC(=NN=C(C)c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000100951510 557279665 /nfs/dbraw/zinc/27/96/65/557279665.db2.gz YFQDAEVSSGYGMF-LSPPGFKNSA-N 0 2 447.561 4.614 40 30 IJEBLN CCCCCCCCNC(=O)CC1SC(=NN=C(C)c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000100951510 557279668 /nfs/dbraw/zinc/27/96/68/557279668.db2.gz YFQDAEVSSGYGMF-LSPPGFKNSA-N 0 2 447.561 4.614 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)SC2=N)s1 ZINC000033784731 569261904 /nfs/dbraw/zinc/26/19/04/569261904.db2.gz KVJGBSVZZKIOHH-TXCNGVLFSA-N 0 2 440.506 4.995 40 30 IJEBLN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccco1 ZINC000016136729 556585111 /nfs/dbraw/zinc/58/51/11/556585111.db2.gz YEOOPDYWERWCIB-DKNGMTOASA-N 0 2 425.297 4.767 40 30 IJEBLN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccco1 ZINC000016136729 556585113 /nfs/dbraw/zinc/58/51/13/556585113.db2.gz YEOOPDYWERWCIB-DKNGMTOASA-N 0 2 425.297 4.767 40 30 IJEBLN CCCCCCCCNC(=O)C[C@@H]1SC(=NN=C(C)c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000100951511 557279695 /nfs/dbraw/zinc/27/96/95/557279695.db2.gz YFQDAEVSSGYGMF-WORIPGKHSA-N 0 2 447.561 4.614 40 30 IJEBLN CCCCCCCCNC(=O)CC1SC(=NN=C(C)c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000100951511 557279696 /nfs/dbraw/zinc/27/96/96/557279696.db2.gz YFQDAEVSSGYGMF-WORIPGKHSA-N 0 2 447.561 4.614 40 30 IJEBLN Cc1ccc(Cl)cc1NC(=O)CC1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000101649687 568846770 /nfs/dbraw/zinc/84/67/70/568846770.db2.gz JORRDVIDLOUQIY-XGTYDZQNSA-N 0 2 444.969 4.848 40 30 IJEBLN Cc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000101649687 568846771 /nfs/dbraw/zinc/84/67/71/568846771.db2.gz JORRDVIDLOUQIY-XGTYDZQNSA-N 0 2 444.969 4.848 40 30 IJEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408533044 555745948 /nfs/dbraw/zinc/74/59/48/555745948.db2.gz JEHQEBIPERDQQN-LBPRGKRZSA-N 0 2 444.196 4.614 40 30 IJEBLN Cc1cc(N=C2NC(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)S2)cc(C)c1Br ZINC000408754804 556237144 /nfs/dbraw/zinc/23/71/44/556237144.db2.gz IRMADNUDYJBBAN-NVNXTCNLSA-N 0 2 448.298 4.571 40 30 IJEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1Cl ZINC000408803143 556859628 /nfs/dbraw/zinc/85/96/28/556859628.db2.gz LRZMTVLSCKMJPN-GXDHUFHOSA-N 0 2 431.275 4.533 40 30 IJEBLN CCOc1cccc(NC(=O)CC2S/C(=N/c3ccc(C)c(Cl)c3)N(C)C2=O)c1 ZINC000102406744 557301716 /nfs/dbraw/zinc/30/17/16/557301716.db2.gz FDWSYQYVIFOGLR-JQBIEYAESA-N 0 2 431.945 4.637 40 30 IJEBLN CCOc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C)c(Cl)c3)N(C)C2=O)c1 ZINC000102406744 557301718 /nfs/dbraw/zinc/30/17/18/557301718.db2.gz FDWSYQYVIFOGLR-JQBIEYAESA-N 0 2 431.945 4.637 40 30 IJEBLN C=CCOc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000002904249 557313365 /nfs/dbraw/zinc/31/33/65/557313365.db2.gz MKRURUXWTZZGRX-FOWTUZBSSA-N 0 2 427.254 4.521 40 30 IJEBLN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OC ZINC000059198160 557818541 /nfs/dbraw/zinc/81/85/41/557818541.db2.gz QXNKJCXNPRXVGH-SFQUDFHCSA-N 0 2 441.281 4.693 40 30 IJEBLN CCc1nnc(C2=C(O)C(=Cc3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)SC2=N)s1 ZINC000107895183 569262382 /nfs/dbraw/zinc/26/23/82/569262382.db2.gz FOXODRKQGQJNFL-TXCNGVLFSA-N 0 2 440.506 4.995 40 30 IJEBLN Oc1c(Br)cc(CN=Nc2nc3c(s2)CCCC3)cc1Br ZINC000032673728 569584281 /nfs/dbraw/zinc/58/42/81/569584281.db2.gz LWKZPDIZEFUPTB-IDUWFGFVSA-N 0 2 431.153 4.699 40 30 IJEBLN Cc1cccc(C)c1NC(=O)CC1S/C(=N\N=C\c2ccc(Cl)cc2Cl)NC1=O ZINC000009561678 524283326 /nfs/dbraw/zinc/28/33/26/524283326.db2.gz NNWOKOJFONKJTG-VYPBGABDSA-N 0 2 449.363 4.561 40 30 IJEBLN Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2Cl)NC1=O ZINC000009561678 524283333 /nfs/dbraw/zinc/28/33/33/524283333.db2.gz NNWOKOJFONKJTG-VYPBGABDSA-N 0 2 449.363 4.561 40 30 IJEBLN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNc1ccc(Cl)cc1Cl ZINC000408533040 555745911 /nfs/dbraw/zinc/74/59/11/555745911.db2.gz JEHQEBIPERDQQN-GFCCVEGCSA-N 0 2 444.196 4.614 40 30 IJEBLN O=C1CCCC2=C1C(c1ccc(O)c([N+](=O)[O-])c1)C1=C(CCCC1=O)N2Cc1ccccc1 ZINC000409048254 556931805 /nfs/dbraw/zinc/93/18/05/556931805.db2.gz VVZIGSWRSNDWNX-UHFFFAOYSA-N 0 2 444.487 4.914 40 30 IJEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(N=Nc4ccccc4)cc3)C2=O)cc1 ZINC000408534129 555749928 /nfs/dbraw/zinc/74/99/28/555749928.db2.gz LKIYHQGHSQEFRR-BKOKDNAXSA-N 0 2 441.447 4.712 40 30 IJEBLN Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc([N+](=O)[O-])c3O)S2)c(C)c1 ZINC000408720705 556148078 /nfs/dbraw/zinc/14/80/78/556148078.db2.gz CMPUUESAQDRNMZ-CHHVJCJISA-N 0 2 448.298 4.571 40 30 IJEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Cl ZINC000408801256 556858474 /nfs/dbraw/zinc/85/84/74/556858474.db2.gz UJUAGQUGIYQFOP-OQLLNIDSSA-N 0 2 431.275 4.533 40 30 IJEBLN C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000408818542 556864505 /nfs/dbraw/zinc/86/45/05/556864505.db2.gz VXOLMJOLRSFTAR-RCCKNPSSSA-N 0 2 426.472 4.688 40 30 IJEBLN C=CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000059198194 557818491 /nfs/dbraw/zinc/81/84/91/557818491.db2.gz HPEZQGOWLFXDOM-SFQUDFHCSA-N 0 2 427.254 4.521 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C ZINC000101650518 568847481 /nfs/dbraw/zinc/84/74/81/568847481.db2.gz ZYHJZIKYGOYRQE-QAYQYMSWSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C ZINC000101650518 568847484 /nfs/dbraw/zinc/84/74/84/568847484.db2.gz ZYHJZIKYGOYRQE-QAYQYMSWSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000059254543 523467276 /nfs/dbraw/zinc/46/72/76/523467276.db2.gz IRJIMRWPPNBRJL-GOTSBPSXSA-N 0 2 445.544 4.856 40 30 IJEBLN COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000059254543 523467299 /nfs/dbraw/zinc/46/72/99/523467299.db2.gz IRJIMRWPPNBRJL-GOTSBPSXSA-N 0 2 445.544 4.856 40 30 IJEBLN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000020522735 527186785 /nfs/dbraw/zinc/18/67/85/527186785.db2.gz HJWRJSQEZLGLPT-LQUAGZSJSA-N 0 2 433.508 4.986 40 30 IJEBLN O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000020522735 527186791 /nfs/dbraw/zinc/18/67/91/527186791.db2.gz HJWRJSQEZLGLPT-LQUAGZSJSA-N 0 2 433.508 4.986 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2c(C)cccc2C)C(=O)N1C ZINC000100633445 557116390 /nfs/dbraw/zinc/11/63/90/557116390.db2.gz PWKHTSWLPRUZPA-IJCFDHGGSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C ZINC000100633445 557116394 /nfs/dbraw/zinc/11/63/94/557116394.db2.gz PWKHTSWLPRUZPA-IJCFDHGGSA-N 0 2 431.945 4.556 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/SC(CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C ZINC000101649796 568846733 /nfs/dbraw/zinc/84/67/33/568846733.db2.gz LVRISRZUMWJQIC-RWUVGJFLSA-N 0 2 445.972 4.864 40 30 IJEBLN COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C ZINC000101649796 568846734 /nfs/dbraw/zinc/84/67/34/568846734.db2.gz LVRISRZUMWJQIC-RWUVGJFLSA-N 0 2 445.972 4.864 40 30 IJEBLN N#Cc1c(=O)[nH]c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nc1-c1ccccc1 ZINC000003669476 569455956 /nfs/dbraw/zinc/45/59/56/569455956.db2.gz BVWCTULSOUSAFE-UHFFFAOYSA-N 0 2 445.529 4.575 40 30 IJEBLN