smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccccc2C(=NN=c2[nH]c3ccc(-c4ccc5[nH]c(=NN=C6c7ccccc7C(=O)c7ccccc76)sc5c4)cc3s2)c2ccccc21 ZINC000008425107 553015039 /nfs/dbraw/zinc/01/50/39/553015039.db2.gz ANCZJEYEHIZJRZ-MLGMXDONSA-N 0 0 708.828 13.428 10 10 KKCERN CCOc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@H]2c2ccc(N3CCOCC3)cc2)cc1 ZINC000008442804 553044329 /nfs/dbraw/zinc/04/43/29/553044329.db2.gz MLTDXCWWYJXGBW-NDEPHWFRSA-N 0 0 505.018 5.503 10 10 KKCERN CC(=O)N1CCN(c2ccc(Oc3cc(N4CCN(C(C)=O)CC4)ccc3OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000094303108 553695591 /nfs/dbraw/zinc/69/55/91/553695591.db2.gz VMDQNVDMNGLNOT-VRLMBGIESA-N 0 0 749.696 5.667 10 10 in-vitro KKCERN CCN(CC)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC ZINC000031333611 553861548 /nfs/dbraw/zinc/86/15/48/553861548.db2.gz QRKGKRSGMAWUMO-GHVJWSGMSA-N 0 0 509.317 5.494 10 10 KKCERN COc1ccc(CSc2cccc3c2C(=O)c2cccc(SCc4ccc(OC)cc4)c2C3=O)cc1 ZINC000013558871 561719275 /nfs/dbraw/zinc/71/92/75/561719275.db2.gz DLKMIRQESWFPOX-UHFFFAOYSA-N 0 0 512.652 7.064 10 10 KKCERN COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000100323654 554307577 /nfs/dbraw/zinc/30/75/77/554307577.db2.gz IJTGYAYOHJOSHL-WGOQTCKBSA-N 0 0 532.086 7.482 10 10 KKCERN CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2cc(Br)cc(Br)c2O)cc1 ZINC000048533231 554322058 /nfs/dbraw/zinc/32/20/58/554322058.db2.gz DRFSRUYUCYMCAA-UHFFFAOYSA-N 0 0 504.266 6.229 10 10 KKCERN O=C(COc1ccc(/C=C2/SC(=S)N(c3ccc(F)cc3)C2=O)cc1)Nc1cccc(Cl)c1Cl ZINC000059103781 554379465 /nfs/dbraw/zinc/37/94/65/554379465.db2.gz SFEKBXHSKHUJGX-UDWIEESQSA-N 0 0 533.433 6.556 10 10 KKCERN O=C(N[C@@H](Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000102794629 555071266 /nfs/dbraw/zinc/07/12/66/555071266.db2.gz AXVBJAVBVJPIDH-VOZFUJEASA-N 0 0 577.942 6.593 10 10 KKCERN CCCn1c2ccc(NC(=O)N(C)c3ccccc3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000036338909 562057575 /nfs/dbraw/zinc/05/75/75/562057575.db2.gz GOIITZJBPPEODD-UHFFFAOYSA-N 0 0 518.621 5.615 10 10 KKCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Br)c4ccccc43)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778157 553144049 /nfs/dbraw/zinc/14/40/49/553144049.db2.gz CYYURCKARKTHKN-IMRQLAEWSA-N 0 0 620.569 5.938 10 10 KKCERN CC(NCc1ccncc1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000096609555 553757376 /nfs/dbraw/zinc/75/73/76/553757376.db2.gz XWWGKMIHHFREDH-XQNSMLJCSA-N 0 0 506.056 5.903 10 10 KKCERN O=C1C(=Cc2cccc(Oc3ccccc3)c2)N=C(c2ccccc2)N1c1nc2cc(Sc3ccccc3)ccc2[nH]1 ZINC000005800929 561698143 /nfs/dbraw/zinc/69/81/43/561698143.db2.gz BOJMXVPKBXNPOW-JDCMOKTRSA-N 0 0 564.670 8.341 10 10 KKCERN O=C1C(=Cc2ccc(Cl)cc2)N=C(c2ccccc2)N1c1nc2cc(Sc3ccccc3)ccc2[nH]1 ZINC000005800924 561698177 /nfs/dbraw/zinc/69/81/77/561698177.db2.gz KXHVXWGIDSNHET-ONUIUJJFSA-N 0 0 507.018 7.202 10 10 KKCERN O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2)c1ccc(-c2ccccc2)cc1 ZINC000035166999 554040420 /nfs/dbraw/zinc/04/04/20/554040420.db2.gz ZMJDIKXYABHSSI-CPEGRYNBSA-N 0 0 520.028 7.873 10 10 KKCERN CCCCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000027999669 561894430 /nfs/dbraw/zinc/89/44/30/561894430.db2.gz MSRHZFCRISNCIN-CYEXUTLASA-N 0 0 705.647 5.406 10 10 KKCERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4ccc(N5CCOCC5)c(Br)c4)c3C)c(=O)n2[C@H]1c1cccs1 ZINC000150342447 571458585 /nfs/dbraw/zinc/45/85/85/571458585.db2.gz WWUKGDOZPAVFKL-NTNOMAAHSA-N 0 0 729.722 6.004 10 10 KKCERN COc1ccccc1NC(=O)[C@H](N=Nc1ccc(-c2ccc(N=N[C@H](C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(C)=O ZINC000150348883 571461319 /nfs/dbraw/zinc/46/13/19/571461319.db2.gz HKBCNTJSSROSSO-XNIWKPRCSA-N 0 0 687.584 8.646 10 10 KKCERN O=C1/C(=C/c2cc(Br)ccc2OCc2ccccc2)SC(=S)N1c1cccc(C(F)(F)F)c1 ZINC000003765764 552414274 /nfs/dbraw/zinc/41/42/74/552414274.db2.gz BOCYLCUIKVPVEF-MTJSOVHGSA-N 0 0 550.421 7.453 10 10 KKCERN O=C1N=C(N2CCN(C3=NC(=O)/C(=C\c4ccc(Cl)cc4Cl)S3)CC2)S/C1=C/c1ccc(Cl)cc1Cl ZINC000006974335 552981676 /nfs/dbraw/zinc/98/16/76/552981676.db2.gz KSZSLUABWDGWHN-LQGKIZFRSA-N 0 0 598.364 6.559 10 10 KKCERN COc1ccc(C(=O)Nc2ccccc2)cc1NN=C1c2ccccc2C=C(C(=O)Nc2cc(OC)c(Cl)cc2OC)C1=O ZINC000100049553 554194336 /nfs/dbraw/zinc/19/43/36/554194336.db2.gz HEKSHDRHZRCZBN-HEFFKOSUSA-N 0 0 611.054 8.145 10 10 KKCERN CC(C)=CCC[C@H]1C[C@@]2(CC=C(C)C)C(=O)O[C@](CC=C(C)C)(C2=O)[C@H](C(=O)C(=O)C(C)C)[C@]1(C)CC=C(C)C ZINC000100059432 554197589 /nfs/dbraw/zinc/19/75/89/554197589.db2.gz BJPXDZDHPCMTHM-AWJYBGKTSA-N 0 0 552.796 8.089 10 10 KKCERN COc1cc(C=C2SC(=S)NC2=O)cc(I)c1OCc1ccccc1Cl ZINC000100324124 554308191 /nfs/dbraw/zinc/30/81/91/554308191.db2.gz PIYDUKIFKNXSPQ-OVCLIPMQSA-N 0 0 517.797 5.021 10 10 KKCERN O=[N+]([O-])c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000148539388 562841459 /nfs/dbraw/zinc/84/14/59/562841459.db2.gz JTWAQKSCKVRPBC-UHSQPCAPSA-N 0 0 611.486 5.167 10 10 KKCERN COc1ccc(C(=O)Nc2ccccc2)cc1NN=C1c2ccccc2C=C(C(=O)Nc2cc(Cl)ccc2OC)C1=O ZINC000103842522 571362567 /nfs/dbraw/zinc/36/25/67/571362567.db2.gz IBHCUBFBUGYOHF-BSRQYYOTSA-N 0 0 581.028 8.136 10 10 KKCERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cc(C)n(-c4ccc(N5CCOCC5)c(Br)c4)c3C)c(=O)n2[C@@H]1c1cccs1 ZINC000150342444 571458632 /nfs/dbraw/zinc/45/86/32/571458632.db2.gz WWUKGDOZPAVFKL-UFKHLRDRSA-N 0 0 729.722 6.004 10 10 KKCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000150350798 571462010 /nfs/dbraw/zinc/46/20/10/571462010.db2.gz TYXQWYYTXRSJQA-GTWSWNCMSA-N 0 0 644.775 6.082 10 10 KKCERN O=C(Oc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1)c1ccc(Cl)cc1Cl ZINC000008711984 553126169 /nfs/dbraw/zinc/12/61/69/553126169.db2.gz BMWNVMIVDWROBF-UKWGHVSLSA-N 0 0 555.291 7.925 10 10 KKCERN CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1OCCOCCOc1ccc(C)c(C)c1 ZINC000020175942 553602153 /nfs/dbraw/zinc/60/21/53/553602153.db2.gz GLILQVRMEGZSCT-RRAHZORUSA-N 0 0 514.622 5.983 10 10 KKCERN O=C(Nc1ccc(Oc2ccc(C(=O)C(=O)c3ccccc3)cc2)cc1)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000110292651 571431028 /nfs/dbraw/zinc/43/10/28/571431028.db2.gz OFVOQIXPTHNUIP-UHFFFAOYSA-N 0 0 553.570 6.862 10 10 KKCERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4cc(C)c(Br)c(C)c4)c3C)c(=O)n2[C@@H]1c1cccc(OC)c1OC ZINC000150342509 571458592 /nfs/dbraw/zinc/45/85/92/571458592.db2.gz BMDMXHIBJOBRDD-CWJUKMOQSA-N 0 0 664.622 5.602 10 10 KKCERN COc1ccccc1NC(=O)[C@H](N=Nc1ccc(-c2ccc(N=N[C@@H](C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(C)=O ZINC000150348884 571461293 /nfs/dbraw/zinc/46/12/93/571461293.db2.gz HKBCNTJSSROSSO-LPXSIZGCSA-N 0 0 687.584 8.646 10 10 KKCERN COc1ccccc1NC(=O)[C@@H](N=Nc1ccc(-c2ccc(N=N[C@@H](C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(C)=O ZINC000150348881 571461315 /nfs/dbraw/zinc/46/13/15/571461315.db2.gz HKBCNTJSSROSSO-PFUFMCNYSA-N 0 0 687.584 8.646 10 10 KKCERN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C\c5ccc(N(C)C)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000254826180 572303705 /nfs/dbraw/zinc/30/37/05/572303705.db2.gz YXNMFNAUZMYQMA-NAOBJIIMSA-N 0 0 559.879 9.719 10 10 KKCERN C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 ZINC000008749739 553135250 /nfs/dbraw/zinc/13/52/50/553135250.db2.gz OIOFWZFQBJCCPQ-OOAXWGSJSA-N 0 0 560.148 6.541 10 10 KKCERN O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2)c1ccc(-c2ccccc2)cc1 ZINC000020530367 553669950 /nfs/dbraw/zinc/66/99/50/553669950.db2.gz ZMJDIKXYABHSSI-DMBDEWFESA-N 0 0 520.028 7.873 10 10 KKCERN CCCCCCOc1ccc(OCCOc2ccc(C=C3SC(=S)NC3=O)cc2OCC)cc1 ZINC000020582541 553676280 /nfs/dbraw/zinc/67/62/80/553676280.db2.gz HQFZGHNKVHHGDB-HKOYGPOVSA-N 0 0 501.670 5.991 10 10 KKCERN CC(=O)N1CCN(c2ccc(Oc3cc(N4CCN(C(C)=O)CC4)ccc3OC[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000094303109 553695580 /nfs/dbraw/zinc/69/55/80/553695580.db2.gz VMDQNVDMNGLNOT-MLZZNZMKSA-N 0 0 749.696 5.667 10 10 in-vitro KKCERN CC1=CC(=O)C(C(C)C)=CC1=NNc1ccc(S(=O)(=O)c2ccc(NN=C3C=C(C(C)C)C(=O)C=C3C)cc2)cc1 ZINC000004215591 561694383 /nfs/dbraw/zinc/69/43/83/561694383.db2.gz KHFUQWURHSKTPO-LBYUQGKWSA-N 0 0 570.715 9.625 10 10 in-man KKCERN CCCCCCOc1ccc(OCCOc2c(Br)cc(C=C3SC(=S)NC3=O)cc2OC)cc1 ZINC000100173779 554239834 /nfs/dbraw/zinc/23/98/34/554239834.db2.gz ZSORFQWQGQLHPH-CJLVFECKSA-N 0 0 566.539 6.363 10 10 KKCERN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)Nc1cccc(Br)c1 ZINC000101318874 554726229 /nfs/dbraw/zinc/72/62/29/554726229.db2.gz ALLYKNNPXVJLCM-UHFFFAOYSA-N 0 0 620.592 6.138 10 10 KKCERN O=C(c1cc(C(=O)C(F)(F)F)c2c(-c3ccccc3)n(Cc3ccccc3)nc(-c3ccccc3)c1-2)C(F)(F)F ZINC000103603442 555454660 /nfs/dbraw/zinc/45/46/60/555454660.db2.gz AZUSENJMPJKLPW-UHFFFAOYSA-N 0 0 552.474 7.860 10 10 KKCERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cccc(O)c1O ZINC000004096909 560194295 /nfs/dbraw/zinc/19/42/95/560194295.db2.gz LXZAKEGPNJYZBT-LSRIWWPWSA-N 0 0 518.826 11.239 10 10 in-vitro KKCERN O=[N+]([O-])c1ccc(N2CCN(c3ccc(OC[C@H]4CO[C@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000148539611 562841472 /nfs/dbraw/zinc/84/14/72/562841472.db2.gz JTWAQKSCKVRPBC-WNJJXGMVSA-N 0 0 611.486 5.167 10 10 KKCERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)c(=O)n2[C@@H]1c1ccccc1OC ZINC000008695539 553121868 /nfs/dbraw/zinc/12/18/68/553121868.db2.gz GTBHPDHTPQANHK-AZJUONQGSA-N 0 0 603.744 5.881 10 10 KKCERN O=C(COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2)c1ccc(-c2ccccc2)cc1 ZINC000020530369 553669990 /nfs/dbraw/zinc/66/99/90/553669990.db2.gz ZMJDIKXYABHSSI-NGKQEFFVSA-N 0 0 520.028 7.873 10 10 KKCERN COc1ccc(OC)c(-n2c(C)c(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2-c2ccccc2)c1 ZINC000035363477 554044605 /nfs/dbraw/zinc/04/46/05/554044605.db2.gz SHJVDTNEHJPMPP-UHFFFAOYSA-N 0 0 530.668 7.422 10 10 KKCERN CCN(CC)c1ccc(/C=C2/SC(N3CCN(C4=NC(=O)/C(=C\c5ccc(N(CC)CC)cc5)S4)CC3)=NC2=O)cc1 ZINC000100189059 554243877 /nfs/dbraw/zinc/24/38/77/554243877.db2.gz PPOYRKCPJKEIKI-GPAWKIAZSA-N 0 0 602.830 5.637 10 10 KKCERN CCOc1ccc(C2=C/C(=C/c3cc(Br)c(OCc4ccc5ccccc5c4)c(OC)c3)C(=O)O2)cc1 ZINC000100239307 554260017 /nfs/dbraw/zinc/26/00/17/554260017.db2.gz KDMHTMLIRMPFAM-MYYYXRDXSA-N 0 0 557.440 7.570 10 10 KKCERN O=C(N[C@H](Oc1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000102794632 555071280 /nfs/dbraw/zinc/07/12/80/555071280.db2.gz AXVBJAVBVJPIDH-INJUALFYSA-N 0 0 577.942 6.593 10 10 KKCERN COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000003765851 552414299 /nfs/dbraw/zinc/41/42/99/552414299.db2.gz LENHMKTYJFFFLH-NKVSQWTQSA-N 0 0 585.317 7.934 10 10 KKCERN CCCCCCN1C(=O)C2=C(c3cc(O)cc(O)c3)N(CCCCCC)C(=O)C2=C1c1cc(O)cc(O)c1 ZINC000008453501 553066254 /nfs/dbraw/zinc/06/62/54/553066254.db2.gz FBOHWFWLGOEZGZ-UHFFFAOYSA-N 0 0 520.626 5.476 10 10 KKCERN O=C1/C(=C\c2c[nH]c3ccccc23)C(=O)N(c2ccc(Br)cc2)C(=S)N1c1ccccc1 ZINC000008751358 553135463 /nfs/dbraw/zinc/13/54/63/553135463.db2.gz FJVGJIZIDVVHLZ-KGENOOAVSA-N 0 0 502.393 5.679 10 10 KKCERN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cc(C)n(-c3ccc(C4CCCCC4)cc3)c2C)C1=O ZINC000008778144 553143941 /nfs/dbraw/zinc/14/39/41/553143941.db2.gz CHVKPVZLGIPGLF-YQYKVWLJSA-N 0 0 573.759 6.070 10 10 KKCERN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O ZINC000008778149 553144023 /nfs/dbraw/zinc/14/40/23/553144023.db2.gz HYWIIZFXFLIUQR-CEUNXORHSA-N 0 0 541.673 5.175 10 10 KKCERN CCCCN(CCCC)c1cc(-c2ccccc2)nc2c1cc([N+](=O)[O-])c1c2C(=O)c2ccccc2C1=O ZINC000020582777 553676722 /nfs/dbraw/zinc/67/67/22/553676722.db2.gz CNRRYVOWRPZFBH-UHFFFAOYSA-N 0 0 507.590 6.992 10 10 KKCERN CC(C)(C)c1ccc(C2=C/C(=C/c3ccc(OCc4ccc5ccccc5c4)c(Br)c3)C(=O)O2)cc1 ZINC000100073941 554203095 /nfs/dbraw/zinc/20/30/95/554203095.db2.gz LREDHGHUHWTHSQ-QQXSKIMKSA-N 0 0 539.469 8.460 10 10 KKCERN CCCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000027997071 561894050 /nfs/dbraw/zinc/89/40/50/561894050.db2.gz JAKXPLQZZCVGBG-KAODMTDESA-N 0 0 691.620 5.016 10 10 KKCERN COc1ccc(-n2c(C)c(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2-c2ccccc2)cc1OC ZINC000103236340 555342365 /nfs/dbraw/zinc/34/23/65/555342365.db2.gz VGWGVWLWMNFGSW-UHFFFAOYSA-N 0 0 571.721 7.017 10 10 KKCERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C\c5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118925719 571447055 /nfs/dbraw/zinc/44/70/55/571447055.db2.gz YXNMFNAUZMYQMA-CKRJLHAVSA-N 0 0 559.879 9.719 10 10 KKCERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4cc(C)c(Br)c(C)c4)c3C)c(=O)n2[C@H]1c1cccc(OC)c1OC ZINC000150342512 571458656 /nfs/dbraw/zinc/45/86/56/571458656.db2.gz BMDMXHIBJOBRDD-SFKHYTNKSA-N 0 0 664.622 5.602 10 10 KKCERN COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(C)n(-c6ccc(-c7ccccc7)cc6)c5C)c(=O)n42)c2ccccc2CC3)c(OC)c1 ZINC000150489281 571516798 /nfs/dbraw/zinc/51/67/98/571516798.db2.gz BROZZECORJAKKH-OKFZQBMYSA-N 0 0 649.816 7.410 10 10 KKCERN O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1)N2)c1ccc(-c2ccccc2)cc1 ZINC000020530365 553670064 /nfs/dbraw/zinc/67/00/64/553670064.db2.gz ZMJDIKXYABHSSI-AUSNRZEJSA-N 0 0 520.028 7.873 10 10 KKCERN Cc1c(C(=O)NCCC(c2ccccc2)c2ccccc2)cc(-c2ccccc2)n1-c1ccc2c(c1)OCO2 ZINC000034718227 553995932 /nfs/dbraw/zinc/99/59/32/553995932.db2.gz ZCIAZCZFOZFGTG-UHFFFAOYSA-N 0 0 514.625 7.133 10 10 KKCERN COc1ccc(C=C2SC(Nc3cccc(Cl)c3)=NC2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1 ZINC000035167497 554040457 /nfs/dbraw/zinc/04/04/57/554040457.db2.gz LFJUGSGLEUVNLP-FSJBWODESA-N 0 0 509.971 6.227 10 10 KKCERN Cc1cc(O)c(CN2CCOCC2)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 ZINC000035275786 554042788 /nfs/dbraw/zinc/04/27/88/554042788.db2.gz NHGONPYIGRKKFZ-ZAOJZYTHSA-N 0 0 501.796 8.056 10 10 in-vitro KKCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3cc(C)c(Br)c(C)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778158 553143992 /nfs/dbraw/zinc/14/39/92/553143992.db2.gz IZGRTGFPNJNPKR-QQXSKIMKSA-N 0 0 598.563 5.401 10 10 KKCERN CC(=O)N1CCN(c2ccc(Oc3cc(N4CCN(C(C)=O)CC4)ccc3OC[C@@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000094303110 553695503 /nfs/dbraw/zinc/69/55/03/553695503.db2.gz VMDQNVDMNGLNOT-XLWWBGEVSA-N 0 0 749.696 5.667 10 10 in-vitro KKCERN CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CSc6nncn6C)(c6ccc(Cl)cc6)O5)cc4)CC3)cc2)c1=O ZINC000003946578 561689982 /nfs/dbraw/zinc/68/99/82/561689982.db2.gz HQSRVYUCBOCBLY-XOOFNSLWSA-N 0 0 717.296 5.553 10 10 in-man KKCERN CCOc1cc(/C=C2/C=C(c3ccc(OC)cc3)OC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000100230026 554255620 /nfs/dbraw/zinc/25/56/20/554255620.db2.gz MUQUBELOGRHUII-GRSHGNNSSA-N 0 0 576.270 7.724 10 10 KKCERN COc1ccc(C(=O)Nc2ccccc2)cc1NN=C1c2ccccc2C=C(C(=O)Nc2ccccc2)C1=O ZINC000038611037 554275205 /nfs/dbraw/zinc/27/52/05/554275205.db2.gz JBJBSAHNMRBDSH-XAHDOWKMSA-N 0 0 516.557 7.474 10 10 KKCERN CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/c4cc(S(=O)(=O)N5CCOCC5)ccc4N(CC)C3=O)c1C)CCCC2 ZINC000101377524 554746959 /nfs/dbraw/zinc/74/69/59/554746959.db2.gz KXVHIFXUFBOKCL-ITYLOYPMSA-N 0 0 623.797 5.139 10 10 KKCERN O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)S/C1=C\c1cccc(Br)c1 ZINC000040914150 562083777 /nfs/dbraw/zinc/08/37/77/562083777.db2.gz ACDVZHZYFNCALK-VLDJDNEVSA-N 0 0 504.409 5.976 10 10 KKCERN CCCn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000162519837 562849267 /nfs/dbraw/zinc/84/92/67/562849267.db2.gz JAKXPLQZZCVGBG-BFGHFXMOSA-N 0 0 691.620 5.016 10 10 KKCERN CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1 ZINC000169325657 562857654 /nfs/dbraw/zinc/85/76/54/562857654.db2.gz OJICYBSWSZGRFB-UHFFFAOYSA-N 0 0 557.016 6.763 10 10 KKCERN Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc(OC3CSC3)c1)N2 ZINC000006229272 193873344 /nfs/dbraw/zinc/87/33/44/193873344.db2.gz YCUQMZCGZGWQBP-FVVBACEJSA-N 0 0 518.704 6.425 10 10 KKCERN CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778160 553144034 /nfs/dbraw/zinc/14/40/34/553144034.db2.gz GWOUSUNHEXVTCH-XYGWBWBKSA-N 0 0 584.536 5.093 10 10 KKCERN CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=C/c2cc(C)n(-c3cccc4ccccc43)c2C)C1=O ZINC000008778150 553144045 /nfs/dbraw/zinc/14/40/45/553144045.db2.gz BQCJLFIIMHWZSJ-USHMODERSA-N 0 0 541.673 5.175 10 10 KKCERN Cc1nn(CCC(C)C)c(=O)n1-c1ccc(N2CCN(c3ccc(OC[C@H]4CO[C@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000072131127 553642274 /nfs/dbraw/zinc/64/22/74/553642274.db2.gz YOEUGMJIMOBNQK-WNOXWKSXSA-N 0 0 733.701 5.961 10 10 in-vitro KKCERN CC(=O)N1CCN(c2ccc(Oc3cc(N4CCN(C(C)=O)CC4)ccc3OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000094303111 553695552 /nfs/dbraw/zinc/69/55/52/553695552.db2.gz VMDQNVDMNGLNOT-BAOFOTJISA-N 0 0 749.696 5.667 10 10 in-vitro KKCERN CC[C@@H]([C@H](C)OCc1ccccc1)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O ZINC000094303177 553695825 /nfs/dbraw/zinc/69/58/25/553695825.db2.gz XZBSQKGAKKWACB-QCKBNUSDSA-N 0 0 790.916 6.798 10 10 in-vitro KKCERN COc1ccc(C=C2SC(Nc3nnc(SCC(=O)Nc4ccc(Cl)cc4)s3)=NC2=O)cc1 ZINC000102371602 562813221 /nfs/dbraw/zinc/81/32/21/562813221.db2.gz NGZRJDODFKFJIC-YBEGLDIGSA-N 0 0 518.045 5.013 10 10 KKCERN O=C(COC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2)c1ccc(-c2ccccc2)cc1 ZINC000247756103 572244664 /nfs/dbraw/zinc/24/46/64/572244664.db2.gz ZMJDIKXYABHSSI-BJUSWJRTSA-N 0 0 520.028 7.873 10 10 KKCERN O=C1/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000008694770 553120636 /nfs/dbraw/zinc/12/06/36/553120636.db2.gz AAVKAZMDCSTNEB-ZDLGFXPLSA-N 0 0 532.353 5.931 10 10 KKCERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)n(-c4ccc(-c5ccccc5)cc4)c3C)c(=O)n2[C@H]1c1ccccc1OC ZINC000008695540 553121893 /nfs/dbraw/zinc/12/18/93/553121893.db2.gz GTBHPDHTPQANHK-YWEMJKAQSA-N 0 0 603.744 5.881 10 10 KKCERN CCCCCCOc1ccc(OCCOc2c(Cl)cc(C=C3SC(=S)NC3=O)cc2OCC)cc1 ZINC000100173811 554239838 /nfs/dbraw/zinc/23/98/38/554239838.db2.gz MTHVVIVMPSQPEP-HAVVHWLPSA-N 0 0 536.115 6.644 10 10 KKCERN COc1ccc(C=C2SC(Nc3ccccc3OC)=NC2=O)cc1Cn1nc(C)c(Br)c1C ZINC000102408559 554922823 /nfs/dbraw/zinc/92/28/23/554922823.db2.gz RLYJWFLOTQGWJM-CIAFOILYSA-N 0 0 527.444 5.410 10 10 KKCERN Nc1ccc(Oc2cccc(-c3nc(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)[nH]3)c2)cc1 ZINC000103612120 555455550 /nfs/dbraw/zinc/45/55/50/555455550.db2.gz QGBOLZOKEVLKOH-UHFFFAOYSA-N 0 0 561.277 8.310 10 10 KKCERN O=C1N=C(N2N=C(c3ccccc3)C[C@H]2c2ccccc2O)S/C1=C\c1cccc(Br)c1 ZINC000040914148 562083765 /nfs/dbraw/zinc/08/37/65/562083765.db2.gz ACDVZHZYFNCALK-KUOTXRDYSA-N 0 0 504.409 5.976 10 10 KKCERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)/C=C\c5ccc(N(C)C)cc5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118925710 571447083 /nfs/dbraw/zinc/44/70/83/571447083.db2.gz YXNMFNAUZMYQMA-OEZHDXCPSA-N 0 0 559.879 9.719 10 10 KKCERN COc1ccccc1NC(=O)[C@@H](N=Nc1ccc(-c2ccc(N=N[C@H](C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(C)=O ZINC000150348880 571461357 /nfs/dbraw/zinc/46/13/57/571461357.db2.gz HKBCNTJSSROSSO-SHWYBGIOSA-N 0 0 687.584 8.646 10 10 KKCERN CCOC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)N(c2ccccc2)C(=S)N(c2ccc(Br)cc2)C1=O ZINC000001406620 551662217 /nfs/dbraw/zinc/66/22/17/551662217.db2.gz OGFPFLAZCGEVEJ-CJLVFECKSA-N 0 0 574.456 5.855 10 10 KKCERN COc1cc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000003765855 552414294 /nfs/dbraw/zinc/41/42/94/552414294.db2.gz GCLDCDLDCZNZTK-NHDPSOOVSA-N 0 0 550.872 7.280 10 10 KKCERN O=C1/C(=C/c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)o2)SC(=S)N1c1ccc(Cl)cc1 ZINC000101392009 554755726 /nfs/dbraw/zinc/75/57/26/554755726.db2.gz QWECIYAUXXVCJB-ZDLGFXPLSA-N 0 0 533.902 8.043 10 10 KKCERN O=[N+]([O-])c1ccc(N2CCN(c3ccc(OC[C@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000148539195 562841452 /nfs/dbraw/zinc/84/14/52/562841452.db2.gz JTWAQKSCKVRPBC-LITSAYRRSA-N 0 0 611.486 5.167 10 10 KKCERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)/C=C\c5ccc(N(C)C)cc5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000254826179 572303703 /nfs/dbraw/zinc/30/37/03/572303703.db2.gz YXNMFNAUZMYQMA-BWXYGBOZSA-N 0 0 559.879 9.719 10 10 KKCERN O=C(Nc1ccc(NCc2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1)c1ccco1 ZINC000003013712 552260503 /nfs/dbraw/zinc/26/05/03/552260503.db2.gz SDVXPQHJJABIHN-UHFFFAOYSA-N 0 0 511.803 6.856 10 10 KKCERN CCOc1ccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)[C@@H]2c2ccc(N3CCOCC3)cc2)cc1 ZINC000008442805 553044323 /nfs/dbraw/zinc/04/43/23/553044323.db2.gz MLTDXCWWYJXGBW-MUUNZHRXSA-N 0 0 505.018 5.503 10 10 KKCERN CCN1C(=O)/C(=C\c2cn(CCOc3ccc(C(C)(C)C)cc3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778070 553143517 /nfs/dbraw/zinc/14/35/17/553143517.db2.gz MWLWTZNPKLYHAJ-VAMRJTSQSA-N 0 0 613.780 5.946 10 10 KKCERN CCCCCCOc1ccc(OCCOc2c(Cl)cc(C=C3SC(=S)NC3=O)cc2OC)cc1 ZINC000020582520 553676362 /nfs/dbraw/zinc/67/63/62/553676362.db2.gz XDDGJROYLGBBAX-CJLVFECKSA-N 0 0 522.088 6.254 10 10 KKCERN COc1ccc(N2CCN(C(=O)C(=Cc3ccc(Cl)cc3)Sc3n[nH]c(-c4cccc(C)c4)n3)CC2)cc1 ZINC000103646409 555460646 /nfs/dbraw/zinc/46/06/46/555460646.db2.gz IRTKEVHKCHEQHD-LGUFXXKBSA-N 0 0 546.096 5.924 10 10 KKCERN COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(Nc3ccc(OC)cc3OC)=NC2=O)cc1 ZINC000039870295 562073140 /nfs/dbraw/zinc/07/31/40/562073140.db2.gz RZOCKQZLWGGGAC-MYYYXRDXSA-N 0 0 512.591 5.648 10 10 KKCERN O=[N+]([O-])c1ccc(N2CCN(c3ccc(OC[C@@H]4CO[C@@](Cn5cncn5)(c5ccc(Cl)cc5Cl)O4)cc3)CC2)cc1 ZINC000145690506 562837507 /nfs/dbraw/zinc/83/75/07/562837507.db2.gz JTWAQKSCKVRPBC-GGXMVOPNSA-N 0 0 611.486 5.167 10 10 KKCERN O=C(Nc1ccc(NC(=O)C2=Cc3ccccc3C(=NNc3cc(Cl)ccc3Cl)C2=O)c(Cl)c1)C1=Cc2ccccc2C(=NNc2cc(Cl)ccc2Cl)C1=O ZINC000150344708 571459432 /nfs/dbraw/zinc/45/94/32/571459432.db2.gz IJBLMBVNVKWXHY-BSLTZQBWSA-N 0 0 828.927 14.007 10 10 KKCERN COc1ccc(C2=C/C(=C/c3cc(Br)c(OCc4ccc(Br)cc4)c(Br)c3)C(=O)O2)cc1 ZINC000150357084 571463286 /nfs/dbraw/zinc/46/32/86/571463286.db2.gz IPZUWMYWMFYVBY-ZDLGFXPLSA-N 0 0 621.119 7.543 10 10 KKCERN CN(C)c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4[nH]c(-c5ccc(N(C)C)cc5)nc4-c4ccccc4)cc3)[nH]2)cc1 ZINC000006136009 552540933 /nfs/dbraw/zinc/54/09/33/552540933.db2.gz LMKXIBNDDFWNLZ-UHFFFAOYSA-N 0 0 600.770 9.267 10 10 KKCERN CN1C(=O)/C(=C\c2cn(CCOc3ccc(C(C)(C)C)cc3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008777632 553142852 /nfs/dbraw/zinc/14/28/52/553142852.db2.gz IFSKOVIZEOCYSR-OFWBYEQRSA-N 0 0 599.753 5.556 10 10 KKCERN O=[N+]([O-])c1c(Nc2ccccc2)nc(Nc2ccc(/N=N/c3ccccc3)cc2)nc1Nc1ccccc1 ZINC000020523417 553669207 /nfs/dbraw/zinc/66/92/07/553669207.db2.gz WLSWSMDRIQWBFI-XAHDOWKMSA-N 0 0 502.538 8.031 10 10 KKCERN O=C(COC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(Cl)cc1)N2)c1ccc(-c2ccccc2)cc1 ZINC000035167002 554040479 /nfs/dbraw/zinc/04/04/79/554040479.db2.gz ZMJDIKXYABHSSI-HPSLPFNASA-N 0 0 520.028 7.873 10 10 KKCERN COc1ccc(-n2c(C)c(C(=O)N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)cc2-c2ccccc2)cc1OC ZINC000098019509 554112739 /nfs/dbraw/zinc/11/27/39/554112739.db2.gz UGVOILRFZXUPLH-UHFFFAOYSA-N 0 0 599.731 6.586 10 10 KKCERN CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)N(c2ccc(Br)cc2)N=C1C ZINC000102781414 555066326 /nfs/dbraw/zinc/06/63/26/555066326.db2.gz YSLRKPSKESJBHC-SXGWCWSVSA-N 0 0 543.053 6.179 10 10 KKCERN CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O ZINC000027997397 561893989 /nfs/dbraw/zinc/89/39/89/561893989.db2.gz YPJNBOZLRNFTJN-KAODMTDESA-N 0 0 691.620 5.187 10 10 KKCERN COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)c4ccccc4)cc3N3C(=O)/C(=C/c4ccc(O)c(OC)c4)N=C3c3ccccc3)C2=O)ccc1O ZINC000095551999 562760570 /nfs/dbraw/zinc/76/05/70/562760570.db2.gz JQPJBLDKRBOTQJ-UKJDBFPPSA-N 0 0 766.810 8.015 10 10 KKCERN O=c1c2ccc3c4c2c(nn4c2ccc4c5ccc6[nH]c7c(ccc8c7C(=O)c7ccccc7C8=O)c6c5c(=O)c5ccc3c2c45)c2ccccc21 ZINC000150344655 571459389 /nfs/dbraw/zinc/45/93/89/571459389.db2.gz VUSWQWZUVYOZAY-UHFFFAOYSA-N 0 0 665.664 8.850 10 10 KKCERN CN(C)c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)-c3cc(-c5[nH]c(-c6ccc(N(C)C)cc6)nc5-c5ccccc5)ccc3C4=O)[nH]2)cc1 ZINC000150362935 571464157 /nfs/dbraw/zinc/46/41/57/571464157.db2.gz KWGTWGXTSRSJNJ-UHFFFAOYSA-N 0 0 702.862 10.478 10 10 KKCERN COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cc(C)n(-c6ccc(-c7ccccc7)cc6)c5C)c(=O)n42)c2ccccc2CC3)c(OC)c1 ZINC000150489279 571516921 /nfs/dbraw/zinc/51/69/21/571516921.db2.gz BROZZECORJAKKH-OSJUGKQQSA-N 0 0 649.816 7.410 10 10 KKCERN