smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CN1C(=O)S/C(=C\c2ccc(O)c(O)c2)C1=O)Nc1ccc(N2CCOCC2)cc1 ZINC000001102262 194024534 /nfs/dbraw/zinc/02/45/34/194024534.db2.gz HLMUAIBQVBXKOE-UNOMPAQXSA-N 0 0 455.492 2.609 40 10 JFCBRN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3cccc4ccccc43)CC2)cc1 ZINC000009926438 195024507 /nfs/dbraw/zinc/02/45/07/195024507.db2.gz PUGDZMKBLJOVGV-VWLOTQADSA-N 0 0 486.572 2.528 40 10 JFCBRN COc1ccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4CC(C)C)CC2)cc1 ZINC000009968910 195041980 /nfs/dbraw/zinc/04/19/80/195041980.db2.gz VSPSQEABIIPONU-UHFFFAOYSA-N 0 0 488.592 2.990 40 10 JFCBRN CCOC(=O)Cn1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c2cc(Br)ccc21 ZINC000059087212 195387542 /nfs/dbraw/zinc/38/75/42/195387542.db2.gz CXMIHUIXJMPVSW-UHFFFAOYSA-N 0 0 464.341 2.566 40 10 JFCBRN CC(C)CCn1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000019446991 519704370 /nfs/dbraw/zinc/70/43/70/519704370.db2.gz PFNIQOQLEPZMJQ-QFIPXVFZSA-N 0 0 451.575 2.926 40 10 JFCBRN COc1ccc(N2CCN(C(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1 ZINC000016217035 524412904 /nfs/dbraw/zinc/41/29/04/524412904.db2.gz MATTUGLYBOFJEH-UHFFFAOYSA-N 0 0 473.595 2.597 40 10 JFCBRN COc1ccc(N2CCN(C(=O)Cn3cnc4c(cnn4-c4cc(C)cc(C)c4)c3=O)CC2)cc1 ZINC000025440718 524415610 /nfs/dbraw/zinc/41/56/10/524415610.db2.gz LXOJYYTXLVRCLL-UHFFFAOYSA-N 0 0 472.549 2.556 40 10 JFCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C[C@@H]3CCCO3)c3ccc(OC)cc3OC)CC2)cc1 ZINC000013504479 524431314 /nfs/dbraw/zinc/43/13/14/524431314.db2.gz HGMBABCEKJRALH-WIOPSUGQSA-N 0 0 494.596 2.790 40 10 JFCBRN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000033458006 526092352 /nfs/dbraw/zinc/09/23/52/526092352.db2.gz ABIUSKFCSDNRBO-BOPFTXTBSA-N 0 0 469.523 2.936 40 10 JFCBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)CC2)cc1 ZINC000000920958 553853943 /nfs/dbraw/zinc/85/39/43/553853943.db2.gz ZAZWCEDQFAIRBV-UHFFFAOYSA-N 0 0 493.651 2.627 40 10 JFCBRN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1OC ZINC000008819480 554705000 /nfs/dbraw/zinc/70/50/00/554705000.db2.gz BWSFUPXLHVZESM-SILNSSARSA-N 0 0 493.651 2.524 40 10 JFCBRN CCOC(=O)N1CCN(C(=O)CCN2C(=O)/C(=C\c3cccc(OC)c3)SC2=S)CC1 ZINC000013424551 555398645 /nfs/dbraw/zinc/39/86/45/555398645.db2.gz SGIVPKWGQYEWHX-SAPNQHFASA-N 0 0 463.581 2.587 40 10 JFCBRN COc1ccc(N2CCN([C@H](c3nnnn3C[C@@H]3CCCO3)c3ccc(OC)cc3OC)CC2)cc1 ZINC000013504478 555463812 /nfs/dbraw/zinc/46/38/12/555463812.db2.gz HGMBABCEKJRALH-DHLKQENFSA-N 0 0 494.596 2.790 40 10 JFCBRN Cc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000013613118 555535059 /nfs/dbraw/zinc/53/50/59/555535059.db2.gz PISQHJKGOVBKAG-UHFFFAOYSA-N 0 0 457.596 2.936 40 10 JFCBRN CC(C)(C)c1ccc(N(CC(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1 ZINC000013647688 555551978 /nfs/dbraw/zinc/55/19/78/555551978.db2.gz OOADNFKJTHFHEF-UHFFFAOYSA-N 0 0 459.612 2.903 40 10 JFCBRN CCS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCO2 ZINC000013668429 555557447 /nfs/dbraw/zinc/55/74/47/555557447.db2.gz KSIAUPMOLSVELA-UHFFFAOYSA-N 0 0 459.568 2.878 40 10 JFCBRN COc1ccc(N([C@H](C)C(=O)NCc2ccc(N3CCOCC3)cc2)S(C)(=O)=O)cc1Cl ZINC000013671006 555562047 /nfs/dbraw/zinc/56/20/47/555562047.db2.gz HWBNMKGKNGWCTM-MRXNPFEDSA-N 0 0 482.002 2.656 40 10 JFCBRN CCS(=O)(=O)N(CC(=O)NCc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCCO2 ZINC000010113259 555626613 /nfs/dbraw/zinc/62/66/13/555626613.db2.gz WHEYTPRQFSZGOL-UHFFFAOYSA-N 0 0 473.595 2.921 40 10 JFCBRN COc1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCCC1 ZINC000010113429 555627162 /nfs/dbraw/zinc/62/71/62/555627162.db2.gz LZIWCLOJUZREQB-UHFFFAOYSA-N 0 0 473.595 2.636 40 10 JFCBRN COC(=O)CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=C(C)NCc1ccc2c(c1)OCO2 ZINC000020287294 555755749 /nfs/dbraw/zinc/75/57/49/555755749.db2.gz QZZFPLIYDIECOH-BKUYFWCQSA-N 0 0 452.423 2.653 40 10 JFCBRN COc1ccc(C=CC(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1 ZINC000014269045 555757646 /nfs/dbraw/zinc/75/76/46/555757646.db2.gz QIOFCELIMBJJAU-BJMVGYQFSA-N 0 0 456.524 2.849 40 10 JFCBRN CN(C)c1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000022928945 555980877 /nfs/dbraw/zinc/98/08/77/555980877.db2.gz XPWQOHWIXFFFGM-JWQCQUIFSA-N 0 0 461.614 2.825 40 10 JFCBRN COc1ccc(N2CCN([C@H](c3nnnn3C[C@@H]3CCCO3)c3cc(OC)ccc3OC)CC2)cc1 ZINC000019556397 556353684 /nfs/dbraw/zinc/35/36/84/556353684.db2.gz LDWGDKIDKBYSIM-DHLKQENFSA-N 0 0 494.596 2.790 40 10 JFCBRN O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 ZINC000030860587 556381551 /nfs/dbraw/zinc/38/15/51/556381551.db2.gz SLIHVLYMKZOEIC-UHFFFAOYSA-N 0 0 457.596 2.769 40 10 JFCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000059498610 569606148 /nfs/dbraw/zinc/60/61/48/569606148.db2.gz XCUCQBIVFPFUCX-UHFFFAOYSA-N 0 0 458.408 2.608 40 10 JFCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000059536592 569606723 /nfs/dbraw/zinc/60/67/23/569606723.db2.gz RTXMKNWQMYPKJI-UHFFFAOYSA-N 0 0 480.951 2.729 40 10 JFCBRN COc1ccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)c2C)cc1 ZINC000041077701 569835652 /nfs/dbraw/zinc/83/56/52/569835652.db2.gz OISGWFWCOXMWGZ-QNMDCZIWSA-N 0 0 457.537 2.724 40 10 JFCBRN N=C1/C(=C/c2ccc(OC(=O)c3ccccc3)cc2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000041084560 569836753 /nfs/dbraw/zinc/83/67/53/569836753.db2.gz MQGGJYSKXAWGIL-REANCEOQSA-N 0 0 461.503 2.815 40 10 JFCBRN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(O)c(Br)c3)C2=N)S1 ZINC000041085241 569836997 /nfs/dbraw/zinc/83/69/97/569836997.db2.gz DLFKHOGOGJUHLI-CJWGJNLSSA-N 0 0 471.358 2.802 40 10 JFCBRN COC(=O)Cn1c(C)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21 ZINC000109042033 569860420 /nfs/dbraw/zinc/86/04/20/569860420.db2.gz KVKPLMZFSYXOQP-YVLHZVERSA-N 0 0 451.435 2.595 40 10 JFCBRN COc1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O ZINC000408654470 569996186 /nfs/dbraw/zinc/99/61/86/569996186.db2.gz BQEDQTNHZDWBMJ-ZJOUEHCJSA-N 0 0 462.502 2.739 40 10 JFCBRN O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(F)cc1 ZINC000408655552 569997064 /nfs/dbraw/zinc/99/70/64/569997064.db2.gz DJAMONLIZQMEOJ-ACRUOGEOSA-N 0 0 450.466 2.870 40 10 JFCBRN O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)Nc1ccc(F)cc1 ZINC000408655553 569997071 /nfs/dbraw/zinc/99/70/71/569997071.db2.gz DJAMONLIZQMEOJ-HBMCJLEFSA-N 0 0 450.466 2.870 40 10 JFCBRN COc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c(OC)c1 ZINC000408656644 569997848 /nfs/dbraw/zinc/99/78/48/569997848.db2.gz GCCMWZCKAOVMAW-RZUBCFFCSA-N 0 0 492.528 2.748 40 10 JFCBRN CC(=O)c1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 ZINC000408664955 570003566 /nfs/dbraw/zinc/00/35/66/570003566.db2.gz QBCULPQROXZVJV-ZLNRFVROSA-N 0 0 474.513 2.933 40 10 JFCBRN O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000225547559 570004643 /nfs/dbraw/zinc/00/46/43/570004643.db2.gz LNWADFDEUVKIJA-LJQANCHMSA-N 0 0 478.014 2.894 40 10 JFCBRN C[C@H](NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1ccccc1 ZINC000408670801 570007303 /nfs/dbraw/zinc/00/73/03/570007303.db2.gz YFHQVAROCCVEOR-XSEFMFLKSA-N 0 0 460.530 2.970 40 10 JFCBRN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3ccccc3O)sc2=N[C@H]1c1ccc(N(C)C)cc1 ZINC000408733495 570029758 /nfs/dbraw/zinc/02/97/58/570029758.db2.gz YKMNOBBMMVSSIW-PZHBDVNGSA-N 0 0 463.559 2.679 40 10 JFCBRN CCOC(=O)[C@]1(C)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21 ZINC000245230013 570056316 /nfs/dbraw/zinc/05/63/16/570056316.db2.gz KAAOTIJMRYFMMU-FBROZUCGSA-N 0 0 451.523 2.533 40 10 JFCBRN COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245230733 570056747 /nfs/dbraw/zinc/05/67/47/570056747.db2.gz XUDDVVIZLWWTEK-FBROZUCGSA-N 0 0 467.591 2.868 40 10 JFCBRN Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)cc1 ZINC000408880382 570062668 /nfs/dbraw/zinc/06/26/68/570062668.db2.gz HOEOQDKGBKHIKW-UHFFFAOYSA-N 0 0 471.343 2.984 40 10 JFCBRN Cc1cccc(NC(=O)COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2Br)c1 ZINC000409040283 570107308 /nfs/dbraw/zinc/10/73/08/570107308.db2.gz GEWUKUCKXCMZCP-UHFFFAOYSA-N 0 0 474.336 2.689 40 10 JFCBRN O=C1NC(=S)NC(=O)C1=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000409065633 570116239 /nfs/dbraw/zinc/11/62/39/570116239.db2.gz IJFQJFWMANDEFE-UHFFFAOYSA-N 0 0 457.316 2.675 40 10 JFCBRN Cc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000409122890 570136585 /nfs/dbraw/zinc/13/65/85/570136585.db2.gz CFMGTRWWWFJIEO-NDENLUEZSA-N 0 0 455.540 2.869 40 10 JFCBRN COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)N4CCOCC4)C3=O)c2C)c1 ZINC000409137847 570143129 /nfs/dbraw/zinc/14/31/29/570143129.db2.gz ZDDQQRDDTQGHDZ-DEDYPNTBSA-N 0 0 483.546 2.776 40 10 JFCBRN CCOc1ccc(C(=O)NC(=S)N2CCN(c3ccc(OC)cc3[N+](=O)[O-])CC2)cc1[N+](=O)[O-] ZINC000008832691 194486972 /nfs/dbraw/zinc/48/69/72/194486972.db2.gz IBZIXVQORRKQBP-UHFFFAOYSA-N 0 0 489.510 2.747 40 10 JFCBRN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)c(Br)c1O ZINC000059140094 195393106 /nfs/dbraw/zinc/39/31/06/195393106.db2.gz XVEPEVXWEQYDTB-UHFFFAOYSA-N 0 0 478.162 2.915 40 10 JFCBRN CCOC(=O)[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000005225358 521253267 /nfs/dbraw/zinc/25/32/67/521253267.db2.gz RVGBWMZVTMFDNE-QFIPXVFZSA-N 0 0 479.510 2.620 40 10 JFCBRN COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NN3CCOCC3)C2=O)cc1 ZINC000008820101 521936024 /nfs/dbraw/zinc/93/60/24/521936024.db2.gz QUACECGBIUEYFW-SDXDJHTJSA-N 0 0 477.608 2.598 40 10 JFCBRN COc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)cc1OC ZINC000016693377 523427391 /nfs/dbraw/zinc/42/73/91/523427391.db2.gz OGUUODVCTGPXGR-PTNGSMBKSA-N 0 0 451.595 2.904 40 10 JFCBRN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cc(F)ccc4OC)C3)CC2)cc1 ZINC000013580832 524416645 /nfs/dbraw/zinc/41/66/45/524416645.db2.gz JXOHXTUFPXXXEZ-SFHVURJKSA-N 0 0 491.585 2.592 40 10 JFCBRN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cc(F)ccc4OC)C3)CC2)cc1 ZINC000013580830 524417247 /nfs/dbraw/zinc/41/72/47/524417247.db2.gz JXOHXTUFPXXXEZ-GOSISDBHSA-N 0 0 491.585 2.592 40 10 JFCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C[C@H]3CCCO3)c3ccccc3F)CC2)cc1 ZINC000013504525 524430929 /nfs/dbraw/zinc/43/09/29/524430929.db2.gz CZFLYUJIDBTXQF-NFBKMPQASA-N 0 0 452.534 2.911 40 10 JFCBRN COc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4N=CSC4=NC3=O)cc2OC)cc1 ZINC000033457686 525091670 /nfs/dbraw/zinc/09/16/70/525091670.db2.gz NOGIFVXXSSJRGS-OEMMCLACSA-N 0 0 472.504 2.720 40 10 JFCBRN O=C(CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NN1CCOCC1 ZINC000008820018 554706497 /nfs/dbraw/zinc/70/64/97/554706497.db2.gz YNNPSVAJBACEDP-AQTBWJFISA-N 0 0 463.581 2.540 40 10 JFCBRN CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=c1/s/c(=C2/Sc3ccccc3N2C)c(=O)n1C ZINC000013477367 555403133 /nfs/dbraw/zinc/40/31/33/555403133.db2.gz CSRRXAPVHYVTFS-CAFBOWOJSA-N 0 0 468.991 2.981 40 10 JFCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C[C@H]3CCCO3)c3ccc(F)cc3)CC2)cc1 ZINC000013504389 555463547 /nfs/dbraw/zinc/46/35/47/555463547.db2.gz AETHDWBNAPJRJM-DHIUTWEWSA-N 0 0 452.534 2.911 40 10 JFCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C[C@@H]3CCCO3)c3ccc(OC)c(OC)c3)CC2)cc1 ZINC000013504503 555464106 /nfs/dbraw/zinc/46/41/06/555464106.db2.gz HSHVNGPZEGYLIM-WIOPSUGQSA-N 0 0 494.596 2.790 40 10 JFCBRN C[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O ZINC000013613666 555535663 /nfs/dbraw/zinc/53/56/63/555535663.db2.gz TYZVUDGMJPTRRZ-INIZCTEOSA-N 0 0 451.976 2.648 40 10 JFCBRN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1cccc(C(F)(F)F)c1 ZINC000013647038 555551428 /nfs/dbraw/zinc/55/14/28/555551428.db2.gz SUGLSABECVHJGT-UHFFFAOYSA-N 0 0 471.501 2.624 40 10 JFCBRN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl ZINC000013675042 555566447 /nfs/dbraw/zinc/56/64/47/555566447.db2.gz MPXPGMPVPZADLG-UHFFFAOYSA-N 0 0 472.394 2.912 40 10 JFCBRN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1cc(Cl)cc(Cl)c1 ZINC000010113350 555626989 /nfs/dbraw/zinc/62/69/89/555626989.db2.gz RPLICNVWLTUUJY-UHFFFAOYSA-N 0 0 472.394 2.912 40 10 JFCBRN CCOc1ccc(/C=C2/SC(=S)N(CCCC(=O)NCCCN3CCOCC3)C2=O)cc1 ZINC000020174520 555681081 /nfs/dbraw/zinc/68/10/81/555681081.db2.gz VDUBOQBUCQLZCK-LVZFUZTISA-N 0 0 477.652 2.905 40 10 JFCBRN CN1CCN(C(=O)CCCCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)CC1 ZINC000020227398 555718082 /nfs/dbraw/zinc/71/80/82/555718082.db2.gz WZVVRONPZURUKX-RGEXLXHISA-N 0 0 461.609 2.951 40 10 JFCBRN COc1ccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 ZINC000028208536 556318903 /nfs/dbraw/zinc/31/89/03/556318903.db2.gz LILPAGBIFUWKOR-UHFFFAOYSA-N 0 0 457.596 2.761 40 10 JFCBRN COCCN1C(=O)/C(=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)C(C(=O)OC)=C1C ZINC000032186302 556433202 /nfs/dbraw/zinc/43/32/02/556433202.db2.gz CSDDBGIPOJKFFU-JCMHNJIXSA-N 0 0 464.518 2.701 40 10 JFCBRN O=C(Cc1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]c1=O)C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000008653534 562948584 /nfs/dbraw/zinc/94/85/84/562948584.db2.gz 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473.595 2.841 40 10 JFCBRN Cc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(C)n1-c1cccc(I)c1 ZINC000408912236 570073381 /nfs/dbraw/zinc/07/33/81/570073381.db2.gz QBVCGFQAIGLDKV-OVCLIPMQSA-N 0 0 465.316 2.955 40 10 JFCBRN CN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C(=O)NC1=S ZINC000408914303 570074568 /nfs/dbraw/zinc/07/45/68/570074568.db2.gz PDWDIKWMTZYHDH-NTEUORMPSA-N 0 0 474.336 2.723 40 10 JFCBRN COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1 ZINC000409013945 570100532 /nfs/dbraw/zinc/10/05/32/570100532.db2.gz OWJWQDVDDMATAZ-RIYZIHGNSA-N 0 0 478.288 2.802 40 10 JFCBRN COc1cc(N2CCCC2)c(OC)cc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O ZINC000409101997 570128785 /nfs/dbraw/zinc/12/87/85/570128785.db2.gz CFHUFQKOMGFFAS-WQRHYEAKSA-N 0 0 468.485 2.975 40 10 JFCBRN COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cc(C)n(-c2ccc(N3CCOCC3)cc2)c1C ZINC000409132161 570140633 /nfs/dbraw/zinc/14/06/33/570140633.db2.gz ZNLIBXMSMQTZHI-STZFKDTASA-N 0 0 468.579 2.504 40 10 JFCBRN CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)ccc1OCC(N)=O ZINC000409212474 570170587 /nfs/dbraw/zinc/17/05/87/570170587.db2.gz MOYWJPWIZHKZQH-WQRHYEAKSA-N 0 0 487.559 2.504 40 10 JFCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1 ZINC000409227931 570176478 /nfs/dbraw/zinc/17/64/78/570176478.db2.gz XPXDCZYJDCESEJ-UHFFFAOYSA-N 0 0 459.911 2.589 40 10 JFCBRN COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C(N)=O)cc3)c2C)C1=O ZINC000409235137 570179351 /nfs/dbraw/zinc/17/93/51/570179351.db2.gz ANVYXNPYICYBRO-FYJGNVAPSA-N 0 0 487.516 2.733 40 10 JFCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)Nc1cc(C)ccc1C ZINC000409258520 570187187 /nfs/dbraw/zinc/18/71/87/570187187.db2.gz VHQSNQAPUAPTCK-UHFFFAOYSA-N 0 0 453.520 2.634 40 10 JFCBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000020609352 195182512 /nfs/dbraw/zinc/18/25/12/195182512.db2.gz OJERANKFFHHMFL-ZPBCLNFZSA-N 0 0 453.589 2.926 40 10 JFCBRN CCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCC(=O)OCC)C(=O)c1ccccc1C2=O ZINC000005663333 520624941 /nfs/dbraw/zinc/62/49/41/520624941.db2.gz POJYBMFIKSJVSK-UHFFFAOYSA-N 0 0 496.468 2.959 40 10 JFCBRN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000016740725 522873631 /nfs/dbraw/zinc/87/36/31/522873631.db2.gz OCEHVAJEUUVYQC-UBXANZILSA-N 0 0 451.523 2.613 40 10 JFCBRN COc1ccc(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1OC ZINC000013669917 524361199 /nfs/dbraw/zinc/36/11/99/524361199.db2.gz QVODGMLJBPMHJI-UHFFFAOYSA-N 0 0 461.584 2.777 40 10 JFCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)cc1 ZINC000002807420 554357414 /nfs/dbraw/zinc/35/74/14/554357414.db2.gz UVUBNAIVKXNLAW-UHFFFAOYSA-N 0 0 460.895 2.881 40 10 JFCBRN COc1ccc(N2CCN(C(=S)NC(=O)c3cccc([N+](=O)[O-])c3C)CC2)c([N+](=O)[O-])c1 ZINC000009064483 554882193 /nfs/dbraw/zinc/88/21/93/554882193.db2.gz QHBQTHWTGWAWDZ-UHFFFAOYSA-N 0 0 459.484 2.657 40 10 JFCBRN CN(C)c1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccc(F)cc3)CC2)cc1 ZINC000013504440 555463887 /nfs/dbraw/zinc/46/38/87/555463887.db2.gz DXZOKGYOGUXPMZ-DNQXCXABSA-N 0 0 465.577 2.969 40 10 JFCBRN CN(C)c1ccc([C@H](c2nnnn2C[C@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1 ZINC000013504436 555463915 /nfs/dbraw/zinc/46/39/15/555463915.db2.gz ICAKTYNKADBRAA-ZJSXRUAMSA-N 0 0 465.577 2.969 40 10 JFCBRN C[C@@H](C(=O)NCc1ccc(N2CCCC2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O ZINC000013669897 555560284 /nfs/dbraw/zinc/56/02/84/555560284.db2.gz PPEUPFFOGMNQHB-KRWDZBQOSA-N 0 0 459.568 2.529 40 10 JFCBRN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)c(C)c4)C3)CC2)cc1 ZINC000009974588 555579719 /nfs/dbraw/zinc/57/97/19/555579719.db2.gz LGTZGTDSFAJIAY-FQEVSTJZSA-N 0 0 487.622 2.762 40 10 JFCBRN Cc1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000010113222 555626565 /nfs/dbraw/zinc/62/65/65/555626565.db2.gz LTMUPMXUSJBCOA-UHFFFAOYSA-N 0 0 457.596 2.936 40 10 JFCBRN COc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O ZINC000010113422 555627245 /nfs/dbraw/zinc/62/72/45/555627245.db2.gz YTNFOTHYNFCQIY-MRXNPFEDSA-N 0 0 482.002 2.656 40 10 JFCBRN COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000020150634 555666995 /nfs/dbraw/zinc/66/69/95/555666995.db2.gz XUDDVVIZLWWTEK-VWEIPLKFSA-N 0 0 467.591 2.868 40 10 JFCBRN CN(C)c1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000022928937 555980884 /nfs/dbraw/zinc/98/08/84/555980884.db2.gz XPWQOHWIXFFFGM-LOSJGSFVSA-N 0 0 461.614 2.825 40 10 JFCBRN CCN1C(=O)/C(=C2\SC(=S)N([C@@H](C)C(=O)OC)C2=O)c2cc(Br)ccc21 ZINC000027563192 556297174 /nfs/dbraw/zinc/29/71/74/556297174.db2.gz LOWMTYQCKHUVHD-XBFWFABISA-N 0 0 455.355 2.949 40 10 JFCBRN CCOC(=O)[C@@]1(C)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21 ZINC000019529599 556352326 /nfs/dbraw/zinc/35/23/26/556352326.db2.gz KAAOTIJMRYFMMU-UKDJSQQHSA-N 0 0 451.523 2.533 40 10 JFCBRN CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O ZINC000033710081 569631340 /nfs/dbraw/zinc/63/13/40/569631340.db2.gz NURLFHWTZGROQT-JVVDOCDTSA-N 0 0 485.493 2.556 40 10 JFCBRN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)C2=N)S1 ZINC000041077745 569835823 /nfs/dbraw/zinc/83/58/23/569835823.db2.gz GUGPHJQYSXLRKU-LKUHCXOVSA-N 0 0 470.532 2.766 40 10 JFCBRN COc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OC(=O)c1ccccc1 ZINC000041077847 569835938 /nfs/dbraw/zinc/83/59/38/569835938.db2.gz FYOYOBRVWVLYNK-HUMIGVHUSA-N 0 0 484.515 2.536 40 10 JFCBRN COc1cc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)cc(Cl)c1OS(C)(=O)=O ZINC000041083308 569836401 /nfs/dbraw/zinc/83/64/01/569836401.db2.gz QWKIODKNLSBWIL-OMBXLXHOSA-N 0 0 456.933 2.962 40 10 JFCBRN N=C1/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)N=C2SC(N3CCOCC3)=NN21 ZINC000041084439 569836731 /nfs/dbraw/zinc/83/67/31/569836731.db2.gz GGTDOCOMBAGZTJ-WSYITQDSSA-N 0 0 452.452 2.764 40 10 JFCBRN CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000222679556 569888321 /nfs/dbraw/zinc/88/83/21/569888321.db2.gz FPHULIKENIHDJZ-QFIPXVFZSA-N 0 0 461.584 2.597 40 10 JFCBRN COc1ccc(N2CCN(S(=O)(=O)c3ccc(O[C@H](C)C(=O)NCC(C)C)cc3)CC2)cc1 ZINC000408601693 569969277 /nfs/dbraw/zinc/96/92/77/569969277.db2.gz GMKFJYNCINOOHH-LJQANCHMSA-N 0 0 475.611 2.746 40 10 JFCBRN CC(=O)c1cccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 ZINC000408655108 569996691 /nfs/dbraw/zinc/99/66/91/569996691.db2.gz CSGCGWMNXLLHHL-ZRBLBEILSA-N 0 0 474.513 2.933 40 10 JFCBRN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2=N[C@H]1c1ccc2c(c1)OCO2 ZINC000408731885 570029350 /nfs/dbraw/zinc/02/93/50/570029350.db2.gz QKDMUPZFAXWRKA-JUTHHCEFSA-N 0 0 491.569 2.702 40 10 JFCBRN CCOC(=O)[C@]1(C)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]21 ZINC000245230014 570056282 /nfs/dbraw/zinc/05/62/82/570056282.db2.gz KAAOTIJMRYFMMU-UPUUWEMXSA-N 0 0 451.523 2.533 40 10 JFCBRN COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000245230734 570056775 /nfs/dbraw/zinc/05/67/75/570056775.db2.gz XUDDVVIZLWWTEK-UPUUWEMXSA-N 0 0 467.591 2.868 40 10 JFCBRN COCCCN1C(=O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C(C(=O)OC)=C1C ZINC000408873422 570060305 /nfs/dbraw/zinc/06/03/05/570060305.db2.gz QYZGNVSOKGGTDP-KGENOOAVSA-N 0 0 495.532 2.552 40 10 JFCBRN COCCCN1C(=O)/C(=C\c2ccc(OCC(=O)NCc3ccco3)cc2)C(C(=O)OC)=C1C ZINC000409003143 570096865 /nfs/dbraw/zinc/09/68/65/570096865.db2.gz RHCKHBLSMKVBKL-STZFKDTASA-N 0 0 468.506 2.684 40 10 JFCBRN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1 ZINC000409014467 570100598 /nfs/dbraw/zinc/10/05/98/570100598.db2.gz PKXRCIVLGLKRKJ-KGENOOAVSA-N 0 0 495.532 2.552 40 10 JFCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 ZINC000409042703 570107883 /nfs/dbraw/zinc/10/78/83/570107883.db2.gz CGZLMKFDDXYLSU-UHFFFAOYSA-N 0 0 459.911 2.589 40 10 JFCBRN COc1ccc(N2CCN(C(=O)c3cccc(Oc4ncccn4)c3)[C@@H](C(=O)N(C)C)C2)cc1 ZINC000257253000 570124159 /nfs/dbraw/zinc/12/41/59/570124159.db2.gz JXEGONXWLMLISE-JOCHJYFZSA-N 0 0 461.522 2.697 40 10 JFCBRN CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C)NC1=S ZINC000409143626 570145725 /nfs/dbraw/zinc/14/57/25/570145725.db2.gz DCJQGPJIOYBUDZ-PDGQHHTCSA-N 0 0 455.540 2.916 40 10 JFCBRN Cc1cccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)NC(=S)NC2=O)c1C ZINC000409263362 570187938 /nfs/dbraw/zinc/18/79/38/570187938.db2.gz KMPHSFKAGMQIOC-UHFFFAOYSA-N 0 0 488.363 2.998 40 10 JFCBRN CC1=NN(c2ccc(F)cc2)C(=O)C1=CNc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C ZINC000408533224 570188942 /nfs/dbraw/zinc/18/89/42/570188942.db2.gz OGTFHUYXUOFSJK-JXAWBTAJSA-N 0 0 464.501 2.571 40 10 JFCBRN O=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl)Nc1ccccc1Cl ZINC000409271812 570189279 /nfs/dbraw/zinc/18/92/79/570189279.db2.gz NINVXACEMANQTQ-UHFFFAOYSA-N 0 0 450.303 2.925 40 10 JFCBRN CCOC(=O)C1=C(C)n2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2=N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000409330602 570203982 /nfs/dbraw/zinc/20/39/82/570203982.db2.gz BRWKAXHHUVDWHT-PZHBDVNGSA-N 0 0 492.557 2.881 40 10 JFCBRN COCCN1C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)C(=O)N(c2ccccc2)C1=O ZINC000009265001 194646953 /nfs/dbraw/zinc/64/69/53/194646953.db2.gz UEJPINBUBPRCNH-XSFVSMFZSA-N 0 0 461.474 2.840 40 10 JFCBRN COc1cc(C=C2C(=O)OC3(CCCC3)OC2=O)cc(I)c1OC(C)=O ZINC000058866191 195385821 /nfs/dbraw/zinc/38/58/21/195385821.db2.gz YWVZISFXJMEQKD-UHFFFAOYSA-N 0 0 472.231 2.979 40 10 JFCBRN Cn1c(Sc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2[N+](=O)[O-])nnc1-c1ccccc1 ZINC000059488545 195406618 /nfs/dbraw/zinc/40/66/18/195406618.db2.gz LWLJXZLBJMSGQD-UHFFFAOYSA-N 0 0 478.490 2.975 40 10 JFCBRN CCOc1cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000041076783 520620985 /nfs/dbraw/zinc/62/09/85/520620985.db2.gz MLONYJUXNWGWSS-SQQRRHNYSA-N 0 0 460.493 2.684 40 10 JFCBRN Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(N2CCCCC2)cc1 ZINC000013671866 525546464 /nfs/dbraw/zinc/54/64/64/525546464.db2.gz LSLRJMIHTYRPDC-UHFFFAOYSA-N 0 0 457.596 2.936 40 10 JFCBRN O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020451178 526683019 /nfs/dbraw/zinc/68/30/19/526683019.db2.gz GPCQHTXAPOIYIY-DEOSSOPVSA-N 0 0 485.650 2.814 40 10 JFCBRN CN(C)c1ccc([C@H](c2nnnn2C[C@@H]2CCCO2)N2CCN(c3ccccc3F)CC2)cc1 ZINC000013504434 555463565 /nfs/dbraw/zinc/46/35/65/555463565.db2.gz ICAKTYNKADBRAA-XUZZJYLKSA-N 0 0 465.577 2.969 40 10 JFCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C[C@@H]3CCCO3)c3ccccc3OC)CC2)cc1 ZINC000013504463 555463836 /nfs/dbraw/zinc/46/38/36/555463836.db2.gz HKYMCIAFLUTXIT-XUZZJYLKSA-N 0 0 464.570 2.781 40 10 JFCBRN COc1ccc(N2CCN([C@@H](c3nnnn3C[C@H]3CCCO3)c3ccc(OC)cc3OC)CC2)cc1 ZINC000013504481 555463871 /nfs/dbraw/zinc/46/38/71/555463871.db2.gz HGMBABCEKJRALH-RCZVLFRGSA-N 0 0 494.596 2.790 40 10 JFCBRN Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(N2CCOCC2)cc1)S(C)(=O)=O ZINC000013670009 555560192 /nfs/dbraw/zinc/56/01/92/555560192.db2.gz UMVVRCJQENCJHP-KRWDZBQOSA-N 0 0 466.003 2.956 40 10 JFCBRN C[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O ZINC000013670641 555561340 /nfs/dbraw/zinc/56/13/40/555561340.db2.gz WPWDJFCLJYZLEN-MRXNPFEDSA-N 0 0 451.976 2.648 40 10 JFCBRN COc1ccc(OC)c(N(CC(=O)NCc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)c1 ZINC000013671367 555562913 /nfs/dbraw/zinc/56/29/13/555562913.db2.gz PORZVMHMQCOZIZ-UHFFFAOYSA-N 0 0 461.584 2.777 40 10 JFCBRN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCc1ccc(N2CCCCC2)cc1)S(C)(=O)=O ZINC000010113234 555626666 /nfs/dbraw/zinc/62/66/66/555626666.db2.gz DWIHHWOQHKXWND-UHFFFAOYSA-N 0 0 460.556 2.976 40 10 JFCBRN CS(=O)(=O)N(CC(=O)NCc1ccc(N2CCOCC2)cc1)c1cccc2ccccc21 ZINC000010113358 555626893 /nfs/dbraw/zinc/62/68/93/555626893.db2.gz AKSWHFXSBLWWGA-UHFFFAOYSA-N 0 0 453.564 2.759 40 10 JFCBRN C[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N1c2cccc3cccc(c23)S1(=O)=O ZINC000010113402 555627174 /nfs/dbraw/zinc/62/71/74/555627174.db2.gz YADLYADEWFHCQT-KRWDZBQOSA-N 0 0 451.548 2.890 40 10 JFCBRN C[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1)N1c2cccc3cccc(c23)S1(=O)=O ZINC000010113403 555627219 /nfs/dbraw/zinc/62/72/19/555627219.db2.gz YADLYADEWFHCQT-QGZVFWFLSA-N 0 0 451.548 2.890 40 10 JFCBRN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC(=O)Nc1ccccc1OC ZINC000015018806 555859400 /nfs/dbraw/zinc/85/94/00/555859400.db2.gz USNUNOAFFCTODA-UHFFFAOYSA-N 0 0 483.546 2.710 40 10 JFCBRN COc1cccc([C@@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1O ZINC000015276099 555891693 /nfs/dbraw/zinc/89/16/93/555891693.db2.gz RWNPWOPGEUVXLG-AJGMTHFWSA-N 0 0 468.506 2.729 40 10 JFCBRN CCOC(=O)[C@]1(C)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21 ZINC000019529597 556352373 /nfs/dbraw/zinc/35/23/73/556352373.db2.gz VDMAGFMETDGXLX-UWHHFBIGSA-N 0 0 451.523 2.533 40 10 JFCBRN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(C)c3C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000059437417 569603850 /nfs/dbraw/zinc/60/38/50/569603850.db2.gz RIICEJQQXJDNBW-XOYGFPHKSA-N 0 0 478.618 2.820 40 10 JFCBRN COC(=O)[C@@]1(CCSC)N[C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000100421482 569759834 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