smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCSCCn1c(-c2ccccc2Br)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001359339849 1069402364 /nfs/dbraw/zinc/40/23/64/1069402364.db2.gz SJWMUMGRDAJOSD-UHFFFAOYSA-N -1 0 497.422 4.162 20 30 JIEDRM CC(C)(C)CCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001359544501 1069843973 /nfs/dbraw/zinc/84/39/73/1069843973.db2.gz RWGQVSABMDQQQO-UHFFFAOYSA-N -1 0 461.526 4.215 20 30 JIEDRM COc1ccc(CNC(=O)C(C#N)=C([O-])c2nc(-c3ccc(F)cc3)n3c2CCCCC3)cc1 ZINC001344543075 1066632595 /nfs/dbraw/zinc/63/25/95/1066632595.db2.gz QOZHWLAMCMHVNQ-NRFANRHFSA-N -1 0 460.509 4.063 20 30 JIEDRM COc1ccc(NC(=O)C(C#N)=C([O-])c2csc(Cc3ccc(Cl)cc3)n2)cc1OC ZINC001347063649 1066671622 /nfs/dbraw/zinc/67/16/22/1066671622.db2.gz MBOKCUPCLKVSIM-INIZCTEOSA-N -1 0 455.923 4.366 20 30 JIEDRM Cc1csc(C(C#N)=C([O-])COC(=O)c2nc(-c3ccc(F)cc3)n3c2CCCCC3)n1 ZINC001317827443 1066712441 /nfs/dbraw/zinc/71/24/41/1066712441.db2.gz ITEIFSJQEZHRTQ-KRWDZBQOSA-N -1 0 452.511 4.214 20 30 JIEDRM O=C(COc1ccc(C(F)(F)F)cc1)Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC001317886219 1066755348 /nfs/dbraw/zinc/75/53/48/1066755348.db2.gz CIQSHPIJHNYEBQ-UHFFFAOYSA-N -1 0 468.297 4.492 20 30 JIEDRM COc1ccc(C2N=NC(=S)N2N=Cc2cccc(OCc3cccc(C(=O)[O-])c3)c2)cc1OC ZINC001318307089 1067009774 /nfs/dbraw/zinc/00/97/74/1067009774.db2.gz FMGKNANZPDOQFD-UHFFFAOYSA-N -1 0 490.541 4.410 20 30 JIEDRM CC(C)c1oc(-c2ccccc2)nc1C(=O)[N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1 ZINC001319967942 1067083641 /nfs/dbraw/zinc/08/36/41/1067083641.db2.gz CGOULFGAOCBNNO-UHFFFAOYSA-N -1 0 463.437 4.474 20 30 JIEDRM C#CCCCn1c(COc2ccc(Cl)cc2Cl)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001358934563 1068483012 /nfs/dbraw/zinc/48/30/12/1068483012.db2.gz FUXPXYUJKUFAQN-UHFFFAOYSA-N -1 0 483.359 4.112 20 30 JIEDRM CS[C@@H](C)Cn1c(-c2ccc(C)c(Br)c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001316374020 1066129968 /nfs/dbraw/zinc/12/99/68/1066129968.db2.gz AIRVGOQIJGYFKO-AWEZNQCLSA-N -1 0 499.438 4.303 20 30 JIEDRM O=C([O-])c1cccc(COc2cccc(C=NN3C(=S)N=NC3COc3ccc(F)cc3)c2)c1 ZINC001326917720 1066306382 /nfs/dbraw/zinc/30/63/82/1066306382.db2.gz XGEBHFBANLIRNR-UHFFFAOYSA-N -1 0 478.505 4.444 20 30 JIEDRM CSCCCCCCn1c(-c2cccc(C#N)c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001316453523 1066338548 /nfs/dbraw/zinc/33/85/48/1066338548.db2.gz NEYKVUVQUATIRQ-UHFFFAOYSA-N -1 0 473.606 4.275 20 30 JIEDRM CSc1[n-]c(=O)c(C(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1C#N ZINC001336911702 1066451124 /nfs/dbraw/zinc/45/11/24/1066451124.db2.gz HDHXKEJCHRHHBY-UHFFFAOYSA-N -1 0 464.572 4.202 20 30 JIEDRM N#CC(=C([O-])c1nc(-c2ccccc2)oc1C1CC1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC001347093028 1066675402 /nfs/dbraw/zinc/67/54/02/1066675402.db2.gz RGXVVENWYQLADW-NRFANRHFSA-N -1 0 480.528 4.126 20 30 JIEDRM O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 ZINC001317887080 1066756590 /nfs/dbraw/zinc/75/65/90/1066756590.db2.gz VPQBYMXYIAZYGP-LLVKDONJSA-N -1 0 499.408 4.085 20 30 JIEDRM Cc1c(C(=O)Nc2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)cnn1-c1ccccc1F ZINC001317896060 1066766097 /nfs/dbraw/zinc/76/60/97/1066766097.db2.gz TZNONJAQIRYABS-UHFFFAOYSA-N -1 0 468.354 4.341 20 30 JIEDRM CC(C)(C)c1ccc(C2(C(=O)[N-]S(=O)(=O)c3ccc(C#N)cc3C(F)(F)F)CC2)cc1 ZINC001317930719 1066793002 /nfs/dbraw/zinc/79/30/02/1066793002.db2.gz AZAFJTBYUGEHEW-UHFFFAOYSA-N -1 0 450.482 4.411 20 30 JIEDRM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1csc(C(C)C)n1 ZINC001317945372 1066803092 /nfs/dbraw/zinc/80/30/92/1066803092.db2.gz IREMRFMLDSXTDL-UHFFFAOYSA-N -1 0 475.552 4.430 20 30 JIEDRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2nc(-c3ccccc3)oc2C2CC2)cc1C(F)(F)F ZINC001317985626 1066832228 /nfs/dbraw/zinc/83/22/28/1066832228.db2.gz GUDBKBYTBUBMHB-UHFFFAOYSA-N -1 0 461.421 4.228 20 30 JIEDRM CCN(CC)c1ccc(NC(=O)[C@](C)(C#N)CC)cc1S(=O)(=O)[N-]c1ccccc1OC ZINC001349532489 1066849772 /nfs/dbraw/zinc/84/97/72/1066849772.db2.gz HMXNWQCNFNLTOM-QHCPKHFHSA-N -1 0 458.584 4.221 20 30 JIEDRM N#Cc1ccc(Cc2cnc([N-]S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)s2)c(C(F)(F)F)c1 ZINC001318189879 1066948624 /nfs/dbraw/zinc/94/86/24/1066948624.db2.gz QFLCCTOVAQRJNH-UHFFFAOYSA-N -1 0 492.504 4.310 20 30 JIEDRM O=C([O-])c1cccc(COc2cccc(C=NN3C(=S)N=NC3[C@H]3COc4ccccc4O3)c2)c1 ZINC001318308628 1067010568 /nfs/dbraw/zinc/01/05/68/1067010568.db2.gz RSSHJDYKQJMEME-JOCHJYFZSA-N -1 0 488.525 4.239 20 30 JIEDRM N#Cc1ccccc1N1CCCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000603857896 1068142658 /nfs/dbraw/zinc/14/26/58/1068142658.db2.gz YXXSBFUUHDPVTK-UHFFFAOYSA-N -1 0 484.585 4.019 20 30 JIEDRM N#CC(=C([O-])c1csc(-c2cc(Br)cs2)n1)c1nc(N)nc(Nc2ccccc2)n1 ZINC000516465235 1068276120 /nfs/dbraw/zinc/27/61/20/1068276120.db2.gz QIOJOYQMKYLNNV-LBPRGKRZSA-N -1 0 498.391 4.057 20 30 JIEDRM C=CCC(C)(C)Cn1c([C@@H]2CCO[C@H]2C(C)(C)C)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001359193186 1068950641 /nfs/dbraw/zinc/95/06/41/1068950641.db2.gz ZRDQUTDMHFJFDE-TZIWHRDSSA-N -1 0 464.614 4.334 20 30 JIEDRM COC[C@@H](C)Cn1c(-c2ccc(OCCC(C)C)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001315777517 1065105188 /nfs/dbraw/zinc/10/51/88/1065105188.db2.gz XSYYODKSXBHPDL-IBGZPJMESA-N -1 0 490.608 4.187 20 30 JIEDRM CSC(C)(C)Cn1c(-c2cccc(OC(F)F)c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001316365803 1066106490 /nfs/dbraw/zinc/10/64/90/1066106490.db2.gz RWSSIDOJDVRWNL-UHFFFAOYSA-N -1 0 486.548 4.223 20 30 JIEDRM CN(C)C(=O)COc1cccc(C(=O)/C=C/c2cccc(OCc3cccc(C(=O)[O-])c3)c2)c1 ZINC001326915142 1066305948 /nfs/dbraw/zinc/30/59/48/1066305948.db2.gz JJEAXPYBLBHTKF-OUKQBFOZSA-N -1 0 459.498 4.327 20 30 JIEDRM N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc(Br)cc(Br)c2[O-])CC1 ZINC001335316897 1066409176 /nfs/dbraw/zinc/40/91/76/1066409176.db2.gz FOERNNZFJSEQPF-QGZVFWFLSA-N -1 0 497.162 4.079 20 30 JIEDRM C=CCNC(=O)c1ccccc1NC(=O)c1cc(Br)cc(Br)c1[O-] ZINC001338417254 1066554007 /nfs/dbraw/zinc/55/40/07/1066554007.db2.gz BQFCZLLKYFTFQD-UHFFFAOYSA-N -1 0 454.118 4.085 20 30 JIEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2nc(-c3ccc(F)cc3)n3c2CCCCC3)cc1 ZINC001342520243 1066595982 /nfs/dbraw/zinc/59/59/82/1066595982.db2.gz NKPABQVAIDBNOB-JOCHJYFZSA-N -1 0 474.536 4.106 20 30 JIEDRM COc1ccc(NC(=O)C(C#N)=C([O-])c2csc(Cc3ccc(Cl)cc3)n2)cc1OC ZINC001347063657 1066671749 /nfs/dbraw/zinc/67/17/49/1066671749.db2.gz MBOKCUPCLKVSIM-MRXNPFEDSA-N -1 0 455.923 4.366 20 30 JIEDRM COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2csc(C(C)C)n2)c([N+](=O)[O-])c1 ZINC001317935074 1066795003 /nfs/dbraw/zinc/79/50/03/1066795003.db2.gz KUAXGIKEYIZNMI-UHFFFAOYSA-N -1 0 475.552 4.430 20 30 JIEDRM O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)c1ccc([O-])c(CN2CCOCC2)c1 ZINC001317998263 1066841301 /nfs/dbraw/zinc/84/13/01/1066841301.db2.gz GFZQBTNDGGRFSI-GORDUTHDSA-N -1 0 455.404 4.323 20 30 JIEDRM CC(C)[C@@H](Oc1ccccc1C#N)C(=O)Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC001318362143 1067030749 /nfs/dbraw/zinc/03/07/49/1067030749.db2.gz SXTPGZGQSIRIJW-CYBMUJFWSA-N -1 0 467.391 4.369 20 30 JIEDRM C[C@@H](Oc1ccc(F)c(F)c1)C(=O)Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC001318361602 1067031129 /nfs/dbraw/zinc/03/11/29/1067031129.db2.gz JKCPESPDXXNHTP-ZCFIWIBFSA-N -1 0 450.307 4.140 20 30 JIEDRM Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)[N-]S(=O)(=O)c1ccccc1C#N ZINC001319136598 1067067960 /nfs/dbraw/zinc/06/79/60/1067067960.db2.gz RPBWFPBKKPNMAR-UHFFFAOYSA-N -1 0 477.926 4.092 20 30 JIEDRM N#CCOc1ccc([N-]S(=O)(=O)c2c(Br)cc(F)cc2Br)cc1 ZINC001321254698 1067103242 /nfs/dbraw/zinc/10/32/42/1067103242.db2.gz UBOPXIBONBJNFS-UHFFFAOYSA-N -1 0 464.110 4.054 20 30 JIEDRM Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)[C@@H](C#N)c3nc(N)nc(=Nc4ccccc4)[n-]3)cc12 ZINC000613293860 1068284119 /nfs/dbraw/zinc/28/41/19/1068284119.db2.gz CKNDNJCMKYNCFW-LJQANCHMSA-N -1 0 498.547 4.016 20 30 JIEDRM CC(C)n1ncc2c1nc(-c1ccccc1)cc2C([O-])=C(C#N)c1nc(N)nc(Nc2ccccc2)n1 ZINC000520655343 1068325975 /nfs/dbraw/zinc/32/59/75/1068325975.db2.gz ZJQNOEGIGIQCRW-HXUWFJFHSA-N -1 0 489.543 4.102 20 30 JIEDRM C#CCCCCn1c(-c2cccc(OC)c2)nnc1N(CC)Cc1nc(=O)c2sccc2[n-]1 ZINC001300345158 1068340497 /nfs/dbraw/zinc/34/04/97/1068340497.db2.gz QDEHBGJEIAYQDQ-UHFFFAOYSA-N -1 0 462.579 4.494 20 30 JIEDRM CC(C)(C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCCCOCCc1ccccc1 ZINC001359508054 1069782647 /nfs/dbraw/zinc/78/26/47/1069782647.db2.gz MFOMXBKDCLVBDX-UHFFFAOYSA-N -1 0 474.609 4.150 20 30 JIEDRM CC(C)(C)Cc1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1Cc1c(F)cccc1OC(F)F ZINC001359532839 1069825471 /nfs/dbraw/zinc/82/54/71/1069825471.db2.gz DWDUSXMLZCBCAF-UHFFFAOYSA-N -1 0 486.498 4.190 20 30 JIEDRM CS[C@H](Cn1c(-c2ccc(Cl)nc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)C(C)(C)C ZINC001316401133 1066178976 /nfs/dbraw/zinc/17/89/76/1066178976.db2.gz YHILZOMWHDFUQP-GOSISDBHSA-N -1 0 484.029 4.306 20 30 JIEDRM CN(C)C(=O)COc1cccc(C(=O)/C=C\c2cccc(OCc3cccc(C(=O)[O-])c3)c2)c1 ZINC001326915147 1066305544 /nfs/dbraw/zinc/30/55/44/1066305544.db2.gz JJEAXPYBLBHTKF-SEYXRHQNSA-N -1 0 459.498 4.327 20 30 JIEDRM N#C[C@@H](C(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccco1)c2=O)c1nccn1Cc1ccccc1 ZINC001343981972 1066622162 /nfs/dbraw/zinc/62/21/62/1066622162.db2.gz BVYFKWJCAPRXJC-NRFANRHFSA-N -1 0 481.537 4.061 20 30 JIEDRM CC(C)n1ncc2c1nc(-c1ccc3c(c1)OCCO3)cc2C([O-])=C(C#N)c1nnc2n1CCCCC2 ZINC001344532892 1066630492 /nfs/dbraw/zinc/63/04/92/1066630492.db2.gz PRYGWPOYMKCABW-LJQANCHMSA-N -1 0 497.559 4.258 20 30 JIEDRM N#CC(C(=O)Nc1ccc2c(c1)OCCO2)=C([O-])c1csc(Cc2ccc(Cl)cc2)n1 ZINC001344538927 1066631391 /nfs/dbraw/zinc/63/13/91/1066631391.db2.gz CHNUGJKYLVHIQO-INIZCTEOSA-N -1 0 453.907 4.120 20 30 JIEDRM N#CC(=C([O-])c1nn(Cc2ccccc2)c(=O)c2ccccc21)c1nccn1Cc1ccccc1 ZINC001347063070 1066670861 /nfs/dbraw/zinc/67/08/61/1066670861.db2.gz HPFYYGRWTQVEAN-DEOSSOPVSA-N -1 0 459.509 4.180 20 30 JIEDRM Cc1ccc(NC(=O)CSc2nnc([N-]C(=O)c3c(F)cc(C#N)cc3F)s2)c(C)c1 ZINC001347702520 1066687104 /nfs/dbraw/zinc/68/71/04/1066687104.db2.gz CARXGIHBXFEWBS-UHFFFAOYSA-N -1 0 459.503 4.288 20 30 JIEDRM N#CCOc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC001318066359 1066881985 /nfs/dbraw/zinc/88/19/85/1066881985.db2.gz ZTMLAVBWRUIDTM-UHFFFAOYSA-N -1 0 486.347 4.405 20 30 JIEDRM N#Cc1cccc(CS(=O)(=O)[N-]C(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)c1 ZINC001318124339 1066912117 /nfs/dbraw/zinc/91/21/17/1066912117.db2.gz VZVBUUKHXKNKTB-UHFFFAOYSA-N -1 0 461.474 4.279 20 30 JIEDRM CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2cccc(OCc3cccc(C(=O)[O-])c3)c2)c1 ZINC001318336641 1067022143 /nfs/dbraw/zinc/02/21/43/1067022143.db2.gz PCYUHXSKPNSECL-OUKQBFOZSA-N -1 0 465.527 4.110 20 30 JIEDRM CC(C)(C)Cc1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCC1CC(OC(C)(C)C)C1 ZINC001359533215 1069825899 /nfs/dbraw/zinc/82/58/99/1069825899.db2.gz RVOLTGMPDLQXDH-UHFFFAOYSA-N -1 0 466.630 4.385 20 30 JIEDRM COCCC(C)(C)Cn1c([C@H](C)Oc2ccccc2F)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001315954783 1065497451 /nfs/dbraw/zinc/49/74/51/1065497451.db2.gz QHDKBTNQKUBBFZ-KRWDZBQOSA-N -1 0 494.571 4.155 20 30 JIEDRM COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C([O-])=C(C#N)c2nc3ccccc3o2)c1 ZINC001344532139 1066630463 /nfs/dbraw/zinc/63/04/63/1066630463.db2.gz NXKJSPSYXMRLNE-IBGZPJMESA-N -1 0 475.526 4.460 20 30 JIEDRM O=C(/C=C\c1ccc(OC(F)F)cc1OC(F)F)c1ccc([O-])c(CN2CCOCC2)c1 ZINC001317998255 1066841241 /nfs/dbraw/zinc/84/12/41/1066841241.db2.gz GFZQBTNDGGRFSI-DJWKRKHSSA-N -1 0 455.404 4.323 20 30 JIEDRM COc1cc(C(=O)/C=C/c2cccc(OCc3cccc(C(=O)[O-])c3)c2)ccc1S(C)(=O)=O ZINC001318308658 1067010650 /nfs/dbraw/zinc/01/06/50/1067010650.db2.gz SMISHDNLHDELBW-PKNBQFBNSA-N -1 0 466.511 4.272 20 30 JIEDRM COc1cccc(OCC2N=NC(=S)N2N=Cc2cccc(OCc3cccc(C(=O)[O-])c3)c2)c1 ZINC001318335203 1067021817 /nfs/dbraw/zinc/02/18/17/1067021817.db2.gz AVJQTDZUOLTDQV-UHFFFAOYSA-N -1 0 490.541 4.314 20 30 JIEDRM O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)c1cc(F)cc2[nH]c(=S)[nH]c21 ZINC001318364411 1067032194 /nfs/dbraw/zinc/03/21/94/1067032194.db2.gz ORNXTSWIMKELQQ-UHFFFAOYSA-N -1 0 460.356 4.012 20 30 JIEDRM O=C(COc1ccc(F)cc1Br)Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC001319088201 1067066997 /nfs/dbraw/zinc/06/69/97/1067066997.db2.gz KPYHKEDTAIUOEK-UHFFFAOYSA-N -1 0 497.186 4.374 20 30 JIEDRM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2csc(C(C)C)n2)cc1 ZINC001323882602 1067328320 /nfs/dbraw/zinc/32/83/20/1067328320.db2.gz MNPFEZSZRHFNLB-UHFFFAOYSA-N -1 0 475.552 4.430 20 30 JIEDRM CC(C)Oc1ccc(-c2nc(C([O-])=C(C#N)c3nc(N)nc(Nc4ccccc4)n3)cs2)cc1 ZINC000502760029 1068091435 /nfs/dbraw/zinc/09/14/35/1068091435.db2.gz ASKRUMYXSJHCJR-SFHVURJKSA-N -1 0 471.546 4.020 20 30 JIEDRM Cc1csc(SCc2c3ccccc3oc2C(=O)[N-]S(=O)(=O)c2ccccc2C#N)n1 ZINC001317921946 1066788296 /nfs/dbraw/zinc/78/82/96/1066788296.db2.gz JNZCKRMQBMBJSR-UHFFFAOYSA-N -1 0 469.569 4.480 20 30 JIEDRM N#Cc1ccc(S(=O)(=O)[N-]C(=O)c2nc(-c3ccccc3)oc2C2CC2)c(C(F)(F)F)c1 ZINC001317985447 1066832208 /nfs/dbraw/zinc/83/22/08/1066832208.db2.gz AQOMGRAHDMIREC-UHFFFAOYSA-N -1 0 461.421 4.228 20 30 JIEDRM N#Cc1cccc(S(=O)(=O)[N-]C(=O)Cc2csc(-c3c(Cl)cccc3Cl)n2)c1 ZINC001319068546 1067066436 /nfs/dbraw/zinc/06/64/36/1067066436.db2.gz NKNUAJDRMSRERH-UHFFFAOYSA-N -1 0 452.344 4.036 20 30 JIEDRM Cc1cc(C#N)ccc1Oc1ccc(C(=O)N=c2cc(C)n3[n-]c(C(F)(F)F)nc3n2)cc1 ZINC001351274852 1067069614 /nfs/dbraw/zinc/06/96/14/1067069614.db2.gz VEXAPTHYKBVGKS-UHFFFAOYSA-N -1 0 452.396 4.098 20 30 JIEDRM Cc1c2ccc(C(F)(F)F)nc2sc1C([O-])=C(C#N)c1nc(N)nc(Nc2ccccc2)n1 ZINC000614383240 1068311626 /nfs/dbraw/zinc/31/16/26/1068311626.db2.gz LTBIMQHSXBKYON-ZDUSSCGKSA-N -1 0 469.452 4.046 20 30 JIEDRM C=CCCCn1c(-c2cc(OC)ccc2Br)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001359210258 1068992777 /nfs/dbraw/zinc/99/27/77/1068992777.db2.gz NXGIOFJMVPRHNC-UHFFFAOYSA-N -1 0 495.381 4.217 20 30 JIEDRM CC(C)C(C)(C)Cn1c(Cc2c(F)cccc2F)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001359646263 1070194211 /nfs/dbraw/zinc/19/42/11/1070194211.db2.gz QEQRSLGRMXNYQP-UHFFFAOYSA-N -1 0 466.536 4.364 20 30 JIEDRM 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Cc1nnc([S-])n(N=Cc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)c1=O ZINC001337252876 1066469712 /nfs/dbraw/zinc/46/97/12/1066469712.db2.gz NUEIXNBEMGANDD-UHFFFAOYSA-N -1 0 458.543 4.276 20 30 JIEDRM CS(=O)(=O)c1ccc(C([O-])=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-] ZINC001343982175 1066622274 /nfs/dbraw/zinc/62/22/74/1066622274.db2.gz GHYKLAFGAMJFHU-CQSZACIVSA-N -1 0 461.908 4.265 20 30 JIEDRM CCCCCCC[C@]1(C)NC(=O)N([N-]C(=O)c2nn(-c3ccccc3F)cc2Br)C1=O ZINC001317858557 1066737516 /nfs/dbraw/zinc/73/75/16/1066737516.db2.gz UJVOAEYSTVOCRV-NRFANRHFSA-N -1 0 494.365 4.090 20 30 JIEDRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)CCCCC#N)ccc1N1CCCC1 ZINC001350618096 1066979452 /nfs/dbraw/zinc/97/94/52/1066979452.db2.gz ADZMBIJJDADXLZ-UHFFFAOYSA-N -1 0 456.568 4.119 20 30 JIEDRM O=C([O-])c1cccc(COc2cccc(C=Nn3cnc4ccc(Br)cc4c3=O)c2)c1 ZINC001318372595 1067033763 /nfs/dbraw/zinc/03/37/63/1067033763.db2.gz KBMYFSBRHNHIDG-UHFFFAOYSA-N -1 0 478.302 4.318 20 30 JIEDRM C=CCN(C(=O)c1cc(C#N)c(SC)[n-]c1=O)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC001351450598 1067097120 /nfs/dbraw/zinc/09/71/20/1067097120.db2.gz IIHSNOPAEPTXGQ-UHFFFAOYSA-N -1 0 453.505 4.245 20 30 JIEDRM CC(C)c1oc(-c2ccccc2)nc1C([O-])=C(C#N)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC001357555868 1067869797 /nfs/dbraw/zinc/86/97/97/1067869797.db2.gz GHGVUIVZJBDNAJ-OAQYLSRUSA-N -1 0 482.544 4.372 20 30 JIEDRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)[C@@H]2C[C@H]2c2cccc(C#N)c2)ccc1C ZINC001353255422 1067955522 /nfs/dbraw/zinc/95/55/22/1067955522.db2.gz BDDZTXJDCPWRCH-LEWJYISDSA-N -1 0 461.543 4.418 20 30 JIEDRM CSCCCCn1c(-c2ccc(Cl)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001316462142 1066359110 /nfs/dbraw/zinc/35/91/10/1066359110.db2.gz LRCUPHLRSQMXGC-UHFFFAOYSA-N -1 0 454.987 4.277 20 30 JIEDRM CSc1[n-]c(=O)c(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1C#N ZINC001338197988 1066536722 /nfs/dbraw/zinc/53/67/22/1066536722.db2.gz KJXRJEFOFWBEIP-MRXNPFEDSA-N -1 0 465.362 4.321 20 30 JIEDRM CCc1ccc(-c2nc(C([O-])=C(C#N)C(=O)NCCc3ccc(OC)c(OC)c3)cs2)cc1 ZINC001342524040 1066596499 /nfs/dbraw/zinc/59/64/99/1066596499.db2.gz YYEROCBMOIDBHT-LJQANCHMSA-N -1 0 463.559 4.071 20 30 JIEDRM N#CC(C(=O)Nc1ccc(Cl)cc1)=C([O-])c1nn(-c2ccccc2F)cc1Br ZINC001343292074 1066607732 /nfs/dbraw/zinc/60/77/32/1066607732.db2.gz QXFRLDLFSHAMHH-CYBMUJFWSA-N -1 0 461.678 4.388 20 30 JIEDRM CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1cc(C#N)c(SC)[n-]c1=O ZINC001347946536 1066710153 /nfs/dbraw/zinc/71/01/53/1066710153.db2.gz BZSUVWCPCULJHZ-UHFFFAOYSA-N -1 0 453.351 4.178 20 30 JIEDRM [O-]c1c(I)cc(I)cc1C=NOCc1ccccc1 ZINC001318298899 1067007037 /nfs/dbraw/zinc/00/70/37/1067007037.db2.gz YLEWRPFSDXUERZ-UHFFFAOYSA-N -1 0 479.055 4.152 20 30 JIEDRM O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)c1cncn1-c1ccc(F)cc1 ZINC001318303963 1067008327 /nfs/dbraw/zinc/00/83/27/1067008327.db2.gz KTLVWLNNSGSBQT-UHFFFAOYSA-N -1 0 454.327 4.032 20 30 JIEDRM COc1cc(C(=O)/C=C\c2cccc(OCc3cccc(C(=O)[O-])c3)c2)ccc1S(C)(=O)=O ZINC001318308657 1067010829 /nfs/dbraw/zinc/01/08/29/1067010829.db2.gz SMISHDNLHDELBW-LUAWRHEFSA-N -1 0 466.511 4.272 20 30 JIEDRM N#Cc1ccccc1COc1ccc(C(=O)Nc2nnc([N-]S(=O)(=O)c3ccccc3)s2)cc1 ZINC000515580466 1068267268 /nfs/dbraw/zinc/26/72/68/1068267268.db2.gz QOUCHXWIRZUVMM-UHFFFAOYSA-N -1 0 491.554 4.042 20 30 JIEDRM N#CC(=C([O-])c1cn(Cc2ccccc2)c2ccccc12)c1nc(N)nc(Nc2ccccc2)n1 ZINC000613295474 1068284327 /nfs/dbraw/zinc/28/43/27/1068284327.db2.gz FCESMTYZBGFOOG-NRFANRHFSA-N -1 0 459.513 4.112 20 30 JIEDRM C#CCSCCn1c(-c2ccccc2C)nnc1N(CC)Cc1nc(=O)c2sccc2[n-]1 ZINC001359053744 1068685195 /nfs/dbraw/zinc/68/51/95/1068685195.db2.gz XJFFGJFAYNBNBL-UHFFFAOYSA-N -1 0 464.620 4.357 20 30 JIEDRM COCC(C)(C)CCCn1c(COc2cccc(C)c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001315760277 1065069597 /nfs/dbraw/zinc/06/95/97/1065069597.db2.gz CRYHXBLVECALOQ-UHFFFAOYSA-N -1 0 490.608 4.153 20 30 JIEDRM COC[C@H](C)Cn1c(-c2ccc(OCCC(C)C)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001315777527 1065105206 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COc1ccccc1-c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCCCCSC ZINC001300494903 1068863283 /nfs/dbraw/zinc/86/32/83/1068863283.db2.gz ZCKAOXMSJKTXRP-UHFFFAOYSA-N -1 0 464.595 4.022 20 30 JIEDRM CC(C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1Cc1ccc(F)cc1C(F)(F)F ZINC001359703148 1070369062 /nfs/dbraw/zinc/36/90/62/1070369062.db2.gz UJJJWSGZAUKFJN-UHFFFAOYSA-N -1 0 460.435 4.143 20 30 JIEDRM C=CCn1c(=O)c2ccc(C(=O)NC(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2[n-]c1=S ZINC001337362784 1066476626 /nfs/dbraw/zinc/47/66/26/1066476626.db2.gz WTFJRYKQGBWQOG-UHFFFAOYSA-N -1 0 487.581 4.408 20 30 JIEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2csc(Cc3ccc(Cl)cc3)n2)cc1 ZINC001342605920 1066600109 /nfs/dbraw/zinc/60/01/09/1066600109.db2.gz LXTLWGPUYDHQBP-IBGZPJMESA-N -1 0 453.951 4.077 20 30 JIEDRM N#Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@H](Oc1ccc(Br)cc1F)c1ccccc1 ZINC001318584375 1067052934 /nfs/dbraw/zinc/05/29/34/1067052934.db2.gz CEYYZFMEJUFCGI-HXUWFJFHSA-N -1 0 489.322 4.085 20 30 JIEDRM 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[O-]C(c1ccc(NC(=S)NCc2ccc3c(c2)OCO3)c(F)c1)(C(F)(F)F)C(F)(F)F ZINC001200735978 1069442337 /nfs/dbraw/zinc/44/23/37/1069442337.db2.gz STEMTZMKVBIOFN-UHFFFAOYSA-N -1 0 470.366 4.353 20 30 JIEDRM CC(C)(C)c1ccc(OCc2nnc(N3CCc4[n-]c(=O)c(C#N)cc4C3)n2CC(F)(F)F)cc1 ZINC001359497687 1069738875 /nfs/dbraw/zinc/73/88/75/1069738875.db2.gz AAVGHBANGQNLEH-UHFFFAOYSA-N -1 0 486.498 4.252 20 30 JIEDRM CSC(C)(C)Cn1c(-c2ccc(Cl)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001316368346 1066112994 /nfs/dbraw/zinc/11/29/94/1066112994.db2.gz SBNBRCSHWROUAJ-UHFFFAOYSA-N -1 0 454.987 4.275 20 30 JIEDRM CC(=O)N1CCN(c2ccc(C([O-])=C(C#N)c3nc(-c4ccc(C)cc4)cs3)cc2[N+](=O)[O-])CC1 ZINC001344530736 1066630535 /nfs/dbraw/zinc/63/05/35/1066630535.db2.gz KBOYHQHMPNQEAG-FQEVSTJZSA-N -1 0 489.557 4.185 20 30 JIEDRM N#CC(=C([O-])c1nc(-c2ccccc2)oc1C1CC1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC001347093029 1066675630 /nfs/dbraw/zinc/67/56/30/1066675630.db2.gz RGXVVENWYQLADW-OAQYLSRUSA-N -1 0 480.528 4.126 20 30 JIEDRM N#Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@@H](Oc1ccc(F)cc1Br)c1ccccc1 ZINC001318347924 1067027502 /nfs/dbraw/zinc/02/75/02/1067027502.db2.gz PDOAOBRPBZBHKN-FQEVSTJZSA-N -1 0 489.322 4.085 20 30 JIEDRM Cc1nc2cc(F)cc(C(=O)Nc3ncc(C([O-])(C(F)(F)F)C(F)(F)F)s3)c2nc1C ZINC001318361837 1067030884 /nfs/dbraw/zinc/03/08/84/1067030884.db2.gz NBRKIIKUZDAFDC-UHFFFAOYSA-N -1 0 468.354 4.407 20 30 JIEDRM [O-]c1cc(Br)cnc1CN1C[C@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001474732050 1067062053 /nfs/dbraw/zinc/06/20/53/1067062053.db2.gz UCMQDJLQJREZIH-OCAPTIKFSA-N -1 0 455.143 4.153 20 30 JIEDRM CN(C)C(=O)COc1ccc(C(=O)/C=C\c2cccc(OCc3cccc(C(=O)[O-])c3)c2)cc1 ZINC001321617371 1067176531 /nfs/dbraw/zinc/17/65/31/1067176531.db2.gz CHLYIFCXHSSMIC-ZROIWOOFSA-N -1 0 459.498 4.327 20 30 JIEDRM CSc1[n-]c(=O)c(C(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2C)cc1C#N ZINC001357808678 1067905934 /nfs/dbraw/zinc/90/59/34/1067905934.db2.gz PEBCUJWCDDZLIF-OAQYLSRUSA-N -1 0 458.543 4.290 20 30 JIEDRM Cc1ccccc1-c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCSC(F)(F)F ZINC001492565406 1068078934 /nfs/dbraw/zinc/07/89/34/1068078934.db2.gz GTJCNNPGIMJYIW-UHFFFAOYSA-N -1 0 460.485 4.042 20 30 JIEDRM Cc1nc(COc2ccc(Cl)cc2)sc1C([O-])=C(C#N)c1nc(N)nc(Nc2ccccc2)n1 ZINC000613295409 1068284274 /nfs/dbraw/zinc/28/42/74/1068284274.db2.gz BDAXYGJSMXXIMB-QGZVFWFLSA-N -1 0 491.964 4.107 20 30 JIEDRM CCN(CCC#N)C(F)(F)c1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1Cl ZINC001165048467 721987662 /nfs/dbraw/zinc/98/76/62/721987662.db2.gz LGOWUKBDJQJODY-UHFFFAOYSA-N -1 0 465.913 4.369 20 30 JIEDRM N#CC(=C([O-])c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)c1nc(N)c2ccccc2n1 ZINC001342518966 1066596023 /nfs/dbraw/zinc/59/60/23/1066596023.db2.gz KBTHESOJTWYVRQ-INIZCTEOSA-N -1 0 455.478 4.150 20 30 JIEDRM CCOc1ccccc1NC(=O)C(C#N)=C([O-])c1nn(-c2ccccc2F)cc1Br ZINC001343291234 1066607154 /nfs/dbraw/zinc/60/71/54/1066607154.db2.gz GRFHIQCGEZGPPK-CYBMUJFWSA-N -1 0 471.286 4.134 20 30 JIEDRM N#CC(=C([O-])c1nc(-c2ccc(F)cc2)n2c1CCCCC2)c1nc(N)nc(Nc2ccccc2)n1 ZINC001347063850 1066671849 /nfs/dbraw/zinc/67/18/49/1066671849.db2.gz ORAGHVGWAAHBPM-IBGZPJMESA-N -1 0 482.523 4.416 20 30 JIEDRM CCOC(=O)c1cc(C([O-])=C(C#N)C(=O)Nc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1 ZINC001347063266 1066671925 /nfs/dbraw/zinc/67/19/25/1066671925.db2.gz ILFHABOUFILGFR-AWEZNQCLSA-N -1 0 450.234 4.039 20 30 JIEDRM Cc1csc(C(C#N)=C([O-])COC(=O)c2nc(-c3ccc(F)cc3)n3c2CCCCC3)n1 ZINC001317827446 1066712362 /nfs/dbraw/zinc/71/23/62/1066712362.db2.gz ITEIFSJQEZHRTQ-QGZVFWFLSA-N -1 0 452.511 4.214 20 30 JIEDRM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2c(F)cc(C#N)cc2F)ccc1C ZINC001355612455 1067527607 /nfs/dbraw/zinc/52/76/07/1067527607.db2.gz ZVJXPPZQQFQEJJ-UHFFFAOYSA-N -1 0 457.458 4.207 20 30 JIEDRM CCCOc1ccc(-c2nc(C([O-])=C(C#N)c3nc(N)nc(Nc4ccccc4)n3)cs2)cc1 ZINC000507005520 1067675014 /nfs/dbraw/zinc/67/50/14/1067675014.db2.gz IQZYNHBJUHPGFN-SFHVURJKSA-N -1 0 471.546 4.022 20 30 JIEDRM CC(C)CCSc1ccc(C([O-])=C(C#N)c2nc(N)nc(Nc3ccccc3)n2)cc1[N+](=O)[O-] ZINC000603835638 1068142844 /nfs/dbraw/zinc/14/28/44/1068142844.db2.gz DSZLVWSVDRQJSD-KRWDZBQOSA-N -1 0 477.550 4.156 20 30 JIEDRM COc1ccc(-c2cc(C([O-])=C(C#N)c3nc(N)nc(Nc4ccccc4)n3)sc2C)cc1 ZINC000613295920 1068285284 /nfs/dbraw/zinc/28/52/84/1068285284.db2.gz OKMLCCKJNQZKEV-IBGZPJMESA-N -1 0 456.531 4.155 20 30 JIEDRM CSc1[n-]c(=O)c(C(=O)Nc2c(C)c(C)nn2-c2ccc(Br)cc2)cc1C#N ZINC001353859388 1068676992 /nfs/dbraw/zinc/67/69/92/1068676992.db2.gz CDWUHQGIKZRCEA-UHFFFAOYSA-N -1 0 458.341 4.198 20 30 JIEDRM CN(C(=O)c1ccc([N-]S(C)(=O)=O)nc1)C(=Nc1ccc2ccccc2c1)c1ccccc1 ZINC001354043156 1068859304 /nfs/dbraw/zinc/85/93/04/1068859304.db2.gz WGTIVWFASWWZJG-UHFFFAOYSA-N -1 0 458.543 4.457 20 30 JIEDRM O=C([N-][C@H]1CN(C(=O)c2cccc(OC(F)(F)F)c2)CC[C@H]1c1ccc(F)cc1)C(F)(F)F ZINC001300585156 1069131239 /nfs/dbraw/zinc/13/12/39/1069131239.db2.gz NWDNDIFVXYOORH-IRXDYDNUSA-N -1 0 478.364 4.401 20 30 JIEDRM CSCCCCCCn1c(-c2cccc([N+](=O)[O-])c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001316454769 1066341419 /nfs/dbraw/zinc/34/14/19/1066341419.db2.gz VDNDIWSQTKRVJY-UHFFFAOYSA-N -1 0 493.593 4.312 20 30 JIEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2csc(Cc3ccc(Cl)cc3)n2)cc1OC ZINC001342605060 1066599620 /nfs/dbraw/zinc/59/96/20/1066599620.db2.gz JHZGIPYPNZHRKW-SFHVURJKSA-N -1 0 483.977 4.086 20 30 JIEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2csc(Cc3ccc(Cl)cc3)n2)cc1 ZINC001342605948 1066599941 /nfs/dbraw/zinc/59/99/41/1066599941.db2.gz LXTLWGPUYDHQBP-LJQANCHMSA-N -1 0 453.951 4.077 20 30 JIEDRM COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C([O-])=C(C#N)c2nc(C)cs2)c1 ZINC001343428630 1066613913 /nfs/dbraw/zinc/61/39/13/1066613913.db2.gz NDWXTZDONGVISC-GOSISDBHSA-N -1 0 455.561 4.084 20 30 JIEDRM COc1ccc(C([O-])=C(C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1-c1ccccc1 ZINC001344568786 1066633855 /nfs/dbraw/zinc/63/38/55/1066633855.db2.gz JJHQXVOTOUXRBZ-QHCPKHFHSA-N -1 0 480.524 4.121 20 30 JIEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2nc(-c3ccccc3)oc2C(C)C)cc1OC ZINC001347077615 1066674528 /nfs/dbraw/zinc/67/45/28/1066674528.db2.gz YKUZXKWLKKXGDU-IBGZPJMESA-N -1 0 461.518 4.164 20 30 JIEDRM C#CCCCCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)[N-]c2ccccc2OC)c1 ZINC001348048106 1066716263 /nfs/dbraw/zinc/71/62/63/1066716263.db2.gz PERFKSCLKALMIL-UHFFFAOYSA-N -1 0 455.580 4.228 20 30 JIEDRM O=C(COc1ccccc1C(F)(F)F)Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC001317885905 1066754517 /nfs/dbraw/zinc/75/45/17/1066754517.db2.gz VOKSZFQVLIWHGC-UHFFFAOYSA-N -1 0 468.297 4.492 20 30 JIEDRM COc1cc(C#N)ccc1OCCCC(=O)Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC001317885994 1066754923 /nfs/dbraw/zinc/75/49/23/1066754923.db2.gz XBJQQBGGWBWTLM-UHFFFAOYSA-N -1 0 483.390 4.133 20 30 JIEDRM N#Cc1ccccc1S(=O)(=O)[N-]C(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC001317922385 1066788442 /nfs/dbraw/zinc/78/84/42/1066788442.db2.gz PXJOHIVUGTZECG-UHFFFAOYSA-N -1 0 473.919 4.390 20 30 JIEDRM N#Cc1ccccc1COc1cccc(C(=O)[N-]S(=O)(=O)c2sccc2Br)c1 ZINC001318083551 1066891574 /nfs/dbraw/zinc/89/15/74/1066891574.db2.gz BHLPHRAMGNXUTJ-UHFFFAOYSA-N -1 0 477.361 4.080 20 30 JIEDRM COc1cc(/C=C2\COc3c(Cl)cc(Br)cc3C2=O)c([N+](=O)[O-])cc1OCC(=O)[O-] ZINC001318307148 1067009804 /nfs/dbraw/zinc/00/98/04/1067009804.db2.gz GHSFOVXKHHPVNX-WTDSWWLTSA-N -1 0 498.669 4.141 20 30 JIEDRM COc1cc(/C=C2/COc3c(Cl)cc(Br)cc3C2=O)c([N+](=O)[O-])cc1OCC(=O)[O-] ZINC001318307134 1067010038 /nfs/dbraw/zinc/01/00/38/1067010038.db2.gz GHSFOVXKHHPVNX-SGAXSIHGSA-N -1 0 498.669 4.141 20 30 JIEDRM N#Cc1ccc(C(F)(F)F)nc1N1CC[C@@H](c2ccc(F)cc2)[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC001472828337 1067074016 /nfs/dbraw/zinc/07/40/16/1067074016.db2.gz FXPFBURPNILKSU-GJZGRUSLSA-N -1 0 460.353 4.152 20 30 JIEDRM N#CCCN(C(=O)CCC(=O)Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)c1ccccc1 ZINC001321636615 1067185974 /nfs/dbraw/zinc/18/59/74/1067185974.db2.gz MBBPSMNNJNPJCO-UHFFFAOYSA-N -1 0 494.417 4.121 20 30 JIEDRM N#Cc1ccc(CS(=O)(=O)[N-]C(=O)Cc2csc(-c3c(Cl)cccc3Cl)n2)cc1 ZINC001321747455 1067206091 /nfs/dbraw/zinc/20/60/91/1067206091.db2.gz MEYVIDFMXVAYIJ-UHFFFAOYSA-N -1 0 466.371 4.177 20 30 JIEDRM Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)[C@H](C#N)c3nc(N)nc(=Nc4ccccc4)[n-]3)cc12 ZINC000613293856 1068283618 /nfs/dbraw/zinc/28/36/18/1068283618.db2.gz CKNDNJCMKYNCFW-IBGZPJMESA-N -1 0 498.547 4.016 20 30 JIEDRM C#CCCCCn1c([C@H](C)Oc2cccc(Cl)c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001300341363 1068328028 /nfs/dbraw/zinc/32/80/28/1068328028.db2.gz GFSYGBUSCIUMRO-KRWDZBQOSA-N -1 0 476.968 4.410 20 30 JIEDRM CC(C)(C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCSCc1ccccc1F ZINC001359508369 1069784245 /nfs/dbraw/zinc/78/42/45/1069784245.db2.gz WWMHJBQSCOXCKJ-UHFFFAOYSA-N -1 0 466.586 4.183 20 30 JIEDRM COc1ccc(-c2nc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)[n-]c(=O)c2C#N)cc1 ZINC001317751687 1066667575 /nfs/dbraw/zinc/66/75/75/1066667575.db2.gz KMZODDDXVQPNFQ-KBPBESRZSA-N -1 0 452.511 4.227 20 30 JIEDRM CC(C)c1ccc(-c2noc(CCC(=O)[N-]S(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1 ZINC001317886169 1066755432 /nfs/dbraw/zinc/75/54/32/1066755432.db2.gz KMFHQUHGDHDYJL-UHFFFAOYSA-N -1 0 492.479 4.188 20 30 JIEDRM CC(C)[C@H](Oc1ccccc1C#N)C(=O)Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC001318362144 1067031381 /nfs/dbraw/zinc/03/13/81/1067031381.db2.gz SXTPGZGQSIRIJW-ZDUSSCGKSA-N -1 0 467.391 4.369 20 30 JIEDRM [O-]c1cc(Br)cnc1CN1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001474732051 1067062461 /nfs/dbraw/zinc/06/24/61/1067062461.db2.gz UCMQDJLQJREZIH-YUMQZZPRSA-N -1 0 455.143 4.153 20 30 JIEDRM CC(C)Oc1ccc(-c2nc(C([O-])=C(C#N)c3nc(N)nc(Nc4ccccc4)n3)cs2)cc1 ZINC000502760028 1068091599 /nfs/dbraw/zinc/09/15/99/1068091599.db2.gz ASKRUMYXSJHCJR-GOSISDBHSA-N -1 0 471.546 4.020 20 30 JIEDRM C#CCCCCn1c(-c2ccc(OC)cc2)nnc1N(CC)Cc1nc(=O)c2sccc2[n-]1 ZINC001300348209 1068352181 /nfs/dbraw/zinc/35/21/81/1068352181.db2.gz KMDLTXIWBFVIQS-UHFFFAOYSA-N -1 0 462.579 4.494 20 30 JIEDRM CSc1[n-]c(=O)c(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)cc1C#N ZINC001353738145 1068532068 /nfs/dbraw/zinc/53/20/68/1068532068.db2.gz ZWAQGPPDWBLCJJ-UHFFFAOYSA-N -1 0 454.943 4.271 20 30 JIEDRM C=CCSCCn1c(CSc2ccc(C)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001359346627 1069417566 /nfs/dbraw/zinc/41/75/66/1069417566.db2.gz QKXDUYTUFBFTPB-UHFFFAOYSA-N -1 0 478.647 4.333 20 30 JIEDRM N#CCCSc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC001326982909 1066308882 /nfs/dbraw/zinc/30/88/82/1066308882.db2.gz LASZGVOUBYYCOJ-UHFFFAOYSA-N -1 0 455.483 4.397 20 30 JIEDRM N#Cc1ccccc1S(=O)(=O)[N-]C(=O)CCc1c2cc(F)ccc2[nH]c1-c1ccc(F)cc1 ZINC001337515947 1066489087 /nfs/dbraw/zinc/48/90/87/1066489087.db2.gz TYEVBVJKBTXHMG-UHFFFAOYSA-N -1 0 465.481 4.422 20 30 JIEDRM CS(=O)(=O)c1ccc(C([O-])=C(C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-] ZINC001343982174 1066622027 /nfs/dbraw/zinc/62/20/27/1066622027.db2.gz GHYKLAFGAMJFHU-AWEZNQCLSA-N -1 0 461.908 4.265 20 30 JIEDRM Cc1c(NC(=O)C(C#N)=C([O-])c2nc(-c3ccccc3)oc2C(C)C)c(=O)n(-c2ccccc2)n1C ZINC001343990536 1066623373 /nfs/dbraw/zinc/62/33/73/1066623373.db2.gz LWXDSYYUHGDNFF-FQEVSTJZSA-N -1 0 483.528 4.224 20 30 JIEDRM Cc1occc1-c1nnc(SCC(=O)[O-])n1N=Cc1ccc(OC(F)F)cc1OC(F)F ZINC001317710541 1066641979 /nfs/dbraw/zinc/64/19/79/1066641979.db2.gz RJFWIKXVEIFWHR-UHFFFAOYSA-N -1 0 474.392 4.108 20 30 JIEDRM CSc1[n-]c(=O)c(C(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1C#N ZINC001348616060 1066763532 /nfs/dbraw/zinc/76/35/32/1066763532.db2.gz OSQNAAOHZDSFBM-INIZCTEOSA-N -1 0 465.362 4.321 20 30 JIEDRM [O-]c1cc(Br)cnc1CN1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F ZINC001474732049 1067062007 /nfs/dbraw/zinc/06/20/07/1067062007.db2.gz UCMQDJLQJREZIH-HTQZYQBOSA-N -1 0 455.143 4.153 20 30 JIEDRM CCCn1c(C)c(C(=O)OCC)c2cc(OC(=O)c3cc(C#N)c(SC)[n-]c3=O)ccc21 ZINC001351484598 1067103581 /nfs/dbraw/zinc/10/35/81/1067103581.db2.gz XFONRIDCMAWTLJ-UHFFFAOYSA-N -1 0 453.520 4.450 20 30 JIEDRM CSc1[n-]c(=O)c(C(=O)N(Cc2cccnc2)c2ccc(Br)cc2)cc1C#N ZINC001356234071 1067702180 /nfs/dbraw/zinc/70/21/80/1067702180.db2.gz LAGGPWVNVTVPPE-UHFFFAOYSA-N -1 0 455.337 4.385 20 30 JIEDRM COc1ccc(-c2cc(C([O-])=C(C#N)c3nc(N)nc(Nc4ccccc4)n3)sc2C)cc1 ZINC000613295921 1068285732 /nfs/dbraw/zinc/28/57/32/1068285732.db2.gz OKMLCCKJNQZKEV-LJQANCHMSA-N -1 0 456.531 4.155 20 30 JIEDRM CC(C)n1ncc2c1nc(-c1ccccc1)cc2C([O-])=C(C#N)c1nc(N)nc(Nc2ccccc2)n1 ZINC000520655342 1068326165 /nfs/dbraw/zinc/32/61/65/1068326165.db2.gz ZJQNOEGIGIQCRW-FQEVSTJZSA-N -1 0 489.543 4.102 20 30 JIEDRM C=CCn1c([C@@H](C)Oc2c(C)cc(Cl)cc2C)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001359283351 1069324896 /nfs/dbraw/zinc/32/48/96/1069324896.db2.gz LOYVXOOGAZBYKG-MRXNPFEDSA-N -1 0 464.957 4.409 20 30 JIEDRM COc1ccc(OCc2nnc(N3CCc4[n-]c(=O)c(C#N)cc4C3)n2CCCC(C)(C)C)cc1 ZINC001315531976 1064518248 /nfs/dbraw/zinc/51/82/48/1064518248.db2.gz CACILRXXCQOWTB-UHFFFAOYSA-N -1 0 476.581 4.227 20 30 JIEDRM N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc(Br)cc(Br)c2[O-])CC1 ZINC001335316892 1066409371 /nfs/dbraw/zinc/40/93/71/1066409371.db2.gz FOERNNZFJSEQPF-KRWDZBQOSA-N -1 0 497.162 4.079 20 30 JIEDRM CSc1[n-]c(=O)c(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)cc1C#N ZINC001337346024 1066476084 /nfs/dbraw/zinc/47/60/84/1066476084.db2.gz PGLUBLNPSGGALN-INIZCTEOSA-N -1 0 465.362 4.321 20 30 JIEDRM CC(C)c1oc(-c2ccccc2)nc1C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1C(F)(F)F ZINC001337811458 1066513439 /nfs/dbraw/zinc/51/34/39/1066513439.db2.gz FHWYOCOMTICPLL-UHFFFAOYSA-N -1 0 463.437 4.474 20 30 JIEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2nc(-c3ccc(F)cc3)n3c2CCCCC3)cc1 ZINC001342520255 1066595936 /nfs/dbraw/zinc/59/59/36/1066595936.db2.gz NKPABQVAIDBNOB-QFIPXVFZSA-N -1 0 474.536 4.106 20 30 JIEDRM COc1ccc(CCNC(=O)C(C#N)=C([O-])c2csc(Cc3ccc(Cl)cc3)n2)cc1OC ZINC001342605056 1066599635 /nfs/dbraw/zinc/59/96/35/1066599635.db2.gz JHZGIPYPNZHRKW-GOSISDBHSA-N -1 0 483.977 4.086 20 30 JIEDRM N#Cc1ccccc1S(=O)(=O)[N-]C(=O)[C@H](Oc1ccc(F)cc1Br)c1ccccc1 ZINC001318347925 1067027425 /nfs/dbraw/zinc/02/74/25/1067027425.db2.gz PDOAOBRPBZBHKN-HXUWFJFHSA-N -1 0 489.322 4.085 20 30 JIEDRM COc1ccc(-c2nnc(N3CCc4[n-]c(=O)c(C#N)cc4C3)n2CC(C)(C)C(C)C)cc1OC ZINC001300047521 1067500996 /nfs/dbraw/zinc/50/09/96/1067500996.db2.gz GKJDJSLJFKOXAF-UHFFFAOYSA-N -1 0 476.581 4.179 20 30 JIEDRM Cc1nc(COc2ccc(Cl)cc2)sc1C([O-])=C(C#N)c1nc(N)nc(Nc2ccccc2)n1 ZINC000613295401 1068284070 /nfs/dbraw/zinc/28/40/70/1068284070.db2.gz BDAXYGJSMXXIMB-KRWDZBQOSA-N -1 0 491.964 4.107 20 30 JIEDRM N#Cc1ccc(CN2CCCN(C(=O)c3cc(Br)cc(Br)c3[O-])CC2)cc1 ZINC001336720611 1066444843 /nfs/dbraw/zinc/44/48/43/1066444843.db2.gz DBPIRHDPLHMQCO-UHFFFAOYSA-N -1 0 493.199 4.137 20 30 JIEDRM COc1ccc(CC2N=NC(=S)N2N=Cc2cccc(OCc3cccc(C(=O)[O-])c3)c2)cc1 ZINC001338686352 1066566681 /nfs/dbraw/zinc/56/66/81/1066566681.db2.gz SWIGYGAIOODEAM-UHFFFAOYSA-N -1 0 474.542 4.326 20 30 JIEDRM Cc1c(NC(=O)C(C#N)=C([O-])c2nc(-c3ccccc3)oc2C(C)C)c(=O)n(-c2ccccc2)n1C ZINC001343990538 1066623523 /nfs/dbraw/zinc/62/35/23/1066623523.db2.gz LWXDSYYUHGDNFF-HXUWFJFHSA-N -1 0 483.528 4.224 20 30 JIEDRM COc1cc(C(=O)Nc2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)ccc1OC(F)F ZINC001317886183 1066755379 /nfs/dbraw/zinc/75/53/79/1066755379.db2.gz BWFSETHHMHUDCK-UHFFFAOYSA-N -1 0 466.306 4.318 20 30 JIEDRM C[C@H](Oc1ccc(F)c(F)c1)C(=O)Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1 ZINC001318361601 1067031016 /nfs/dbraw/zinc/03/10/16/1067031016.db2.gz JKCPESPDXXNHTP-LURJTMIESA-N -1 0 450.307 4.140 20 30 JIEDRM O=C(Nc1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1)c1ccn(-c2ccccc2F)n1 ZINC001319088072 1067066930 /nfs/dbraw/zinc/06/69/30/1067066930.db2.gz JFGFAWPXHYJLTI-UHFFFAOYSA-N -1 0 454.327 4.032 20 30 JIEDRM C=CCCC1(CNC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2[O-])CCCC1 ZINC001300739778 1067216414 /nfs/dbraw/zinc/21/64/14/1067216414.db2.gz UBVQBILYFKYHSS-UHFFFAOYSA-N -1 0 458.580 4.458 20 30 JIEDRM C=CCC[C@@H](NC(=O)NCc1c(-c2ccc(F)cc2)nc2ccc(C(F)(F)F)cn21)C(=O)[O-] ZINC001358145994 1068030550 /nfs/dbraw/zinc/03/05/50/1068030550.db2.gz LCFQJBVQFUHYBK-MRXNPFEDSA-N -1 0 464.419 4.378 20 30 JIEDRM Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C([O-])=C(C#N)c3nc(N)nc(Nc4ccccc4)n3)c12 ZINC000613295476 1068284032 /nfs/dbraw/zinc/28/40/32/1068284032.db2.gz FEFIQNPIIYOKFG-GOSISDBHSA-N -1 0 483.580 4.041 20 30 JIEDRM N#CCSc1cccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@@H]([N-]C(=O)C(F)(F)F)C2)c1 ZINC001300585983 1069132414 /nfs/dbraw/zinc/13/24/14/1069132414.db2.gz YOHQCCFZJPWUKD-OALUTQOASA-N -1 0 465.472 4.118 20 30 JIEDRM