smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N+](=O)[O-])ccc1N=CC1C(=O)OC2(CCCCC2)OC1=O ZINC000100802115 219107089 /nfs/dbraw/zinc/10/70/89/219107089.db2.gz LEODWYTXYBHQNR-UHFFFAOYSA-N 0 0 346.339 2.959 50 10 EFCARN CN1c2ccccc2/C(=C2/SC(N3CCCCCC3)=NC2=O)C1=O ZINC000012731340 283264463 /nfs/dbraw/zinc/26/44/63/283264463.db2.gz OQJQRFJNKYEYDB-PFONDFGASA-N 0 0 341.436 2.880 50 10 EFCARN O=C(C[C@H]1SC(=S)NC1=O)Nc1cc(Cl)ccc1Cl ZINC000034926790 213001203 /nfs/dbraw/zinc/00/12/03/213001203.db2.gz WLBBJPUTBUOIFJ-MRVPVSSYSA-N 0 0 335.237 2.839 50 10 EFCARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1cc(Cl)cc(Cl)c1 ZINC000034926795 202280845 /nfs/dbraw/zinc/28/08/45/202280845.db2.gz CXIUWMZLLOTKED-QMMMGPOBSA-N 0 0 335.237 2.839 50 10 EFCARN CN1c2ccccc2/C(=C\c2cn(CC(N)=O)c3ccccc23)C1=O ZINC000004517121 201604373 /nfs/dbraw/zinc/60/43/73/201604373.db2.gz PXOSAXLHPSZYSH-MHWRWJLKSA-N 0 0 331.375 2.644 50 10 EFCARN CCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000004181443 201592587 /nfs/dbraw/zinc/59/25/87/201592587.db2.gz QBLAFIGMHLSEOR-UHFFFAOYSA-N 0 0 343.404 2.540 50 10 biogenic EFCARN CCOC(=O)C1CCN(C2=NC(=O)/C(=C\c3ccccc3)S2)CC1 ZINC000004754848 201616810 /nfs/dbraw/zinc/61/68/10/201616810.db2.gz HKOCPPPZXJOJBL-NTCAYCPXSA-N 0 0 344.436 2.932 50 10 EFCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCc1ccccc1 ZINC000004785738 201617252 /nfs/dbraw/zinc/61/72/52/201617252.db2.gz HMVMHPWIBFYPOS-ATVHPVEESA-N 0 0 336.351 2.991 50 10 EFCARN COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000000442905 206240913 /nfs/dbraw/zinc/24/09/13/206240913.db2.gz DVAZBKXIISONIP-WQLSENKSSA-N 0 0 336.185 2.752 50 10 EFCARN O=[N+]([O-])c1ccc(NNC(=S)Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000005224526 285134969 /nfs/dbraw/zinc/13/49/69/285134969.db2.gz QKMWFXXZYZZHSO-UHFFFAOYSA-N 0 0 333.329 2.817 50 10 EFCARN O=C1C(c2ccccc2)=S=C2N=C(c3ccc4c(c3)OCO4)C=CN12 ZINC000334158877 258004767 /nfs/dbraw/zinc/00/47/67/258004767.db2.gz WZVHZYRUBWDEJG-UHFFFAOYSA-N 0 0 348.383 2.615 50 10 EFCARN COc1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000055543616 132195786 /nfs/dbraw/zinc/19/57/86/132195786.db2.gz FDDSJEWIHPNFPZ-UHFFFAOYSA-N 0 0 327.384 2.926 50 10 EFCARN COc1ccc(/C=C2/SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1 ZINC000026686972 286267345 /nfs/dbraw/zinc/26/73/45/286267345.db2.gz GULVJNCDTBRYTP-ZHHBOZQESA-N 0 0 332.425 2.775 50 10 EFCARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(F)cc1 ZINC000009553540 276274036 /nfs/dbraw/zinc/27/40/36/276274036.db2.gz UZKCSPJMWZHRDU-PTNGSMBKSA-N 0 0 333.359 2.535 50 10 EFCARN CCn1c(/C=C2\c3ccccc3N(C)C2=O)nc2ccccc2c1=O ZINC000032617993 276708660 /nfs/dbraw/zinc/70/86/60/276708660.db2.gz SOBQACHTACGHKY-NTCAYCPXSA-N 0 0 331.375 2.933 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000004125197 277909015 /nfs/dbraw/zinc/90/90/15/277909015.db2.gz RHBAXCUDWHSNCZ-UHFFFAOYSA-N 0 0 341.367 2.566 50 10 EFCARN CC(=O)N1c2cc(CN3CCOCC3)c(O)cc2[C@H](C)CC1(C)C ZINC000253495402 278075972 /nfs/dbraw/zinc/07/59/72/278075972.db2.gz CLDZFILPNCZUKG-CYBMUJFWSA-N 0 0 332.444 2.863 50 10 EFCARN O=C1NC(=S)S/C1=C\c1ccc(I)cc1 ZINC000013382070 280281270 /nfs/dbraw/zinc/28/12/70/280281270.db2.gz LIRUBCDZKKWCPS-YVMONPNESA-N 0 0 347.202 2.780 50 10 EFCARN C[C@H]1CN(C2=NC(=O)/C(=C\c3ccc(N(C)C)cc3)S2)C[C@H](C)O1 ZINC000013282616 300231118 /nfs/dbraw/zinc/23/11/18/300231118.db2.gz OETWZDSBKLQHGE-CSBKXELUSA-N 0 0 345.468 2.832 50 10 EFCARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc2c(c1)OCO2 ZINC000000120637 471326192 /nfs/dbraw/zinc/32/61/92/471326192.db2.gz BOSMTSXVDDBWDM-AUWJEWJLSA-N 0 0 343.379 2.744 50 10 EFCARN CC1=NC(=S)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OC(C)(C)C ZINC000000279814 471342528 /nfs/dbraw/zinc/34/25/28/471342528.db2.gz AGZGSYPAWGOYFY-OAHLLOKOSA-N 0 0 347.484 2.887 50 10 EFCARN CCOC(=O)[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccccc3)S2)C1 ZINC000000521109 471367964 /nfs/dbraw/zinc/36/79/64/471367964.db2.gz FOMYBNHZQGRUBS-ADVGAGMGSA-N 0 0 344.436 2.932 50 10 EFCARN CCN(CC)c1ccc(C=C2C(=O)N(CC)C(=S)N(CC)C2=O)o1 ZINC000000531267 471368529 /nfs/dbraw/zinc/36/85/29/471368529.db2.gz JHGUVIKHNLIRIF-UHFFFAOYSA-N 0 0 349.456 2.505 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3ccccc3OC)CC2)cc1 ZINC000000532557 471368917 /nfs/dbraw/zinc/36/89/17/471368917.db2.gz VNSKVKSZUHRVEY-UHFFFAOYSA-N 0 0 326.396 2.666 50 10 EFCARN O=C(NN1C(=O)/C(=C\c2ccccc2)SC1=S)c1ccncc1 ZINC000001090146 471381440 /nfs/dbraw/zinc/38/14/40/471381440.db2.gz PJEQQFYYSRRNJI-JLHYYAGUSA-N 0 0 341.417 2.628 50 10 EFCARN COC(=O)CN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S ZINC000001205684 471382633 /nfs/dbraw/zinc/38/26/33/471382633.db2.gz ZHYICXARYQNQDV-YHYXMXQVSA-N 0 0 345.804 2.853 50 10 EFCARN COCCN1C(=O)/C(=C\c2ccc(Cl)cc2)C(C(=O)OC)=C1C ZINC000002208852 471404466 /nfs/dbraw/zinc/40/44/66/471404466.db2.gz UHYCONNCEUQCEU-UVTDQMKNSA-N 0 0 335.787 2.659 50 10 EFCARN CCCCC1(C)OC(=O)C(=Cc2ccc(OC)c([N+](=O)[O-])c2)C(=O)O1 ZINC000002969580 471429064 /nfs/dbraw/zinc/42/90/64/471429064.db2.gz DYDQHQLFLRNUNI-UHFFFAOYSA-N 0 0 349.339 2.993 50 10 EFCARN CCCCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(N(C)C)cc1 ZINC000004044267 471458340 /nfs/dbraw/zinc/45/83/40/471458340.db2.gz MJPVSLVWULGNSN-INIZCTEOSA-N 0 0 347.484 2.889 50 10 EFCARN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2O)NC(=O)N1 ZINC000004269763 471462403 /nfs/dbraw/zinc/46/24/03/471462403.db2.gz WBMFGBGMUKHVTO-QGZVFWFLSA-N 0 0 338.363 2.764 50 10 EFCARN O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc(O)c(O)c1 ZINC000004373918 471464260 /nfs/dbraw/zinc/46/42/60/471464260.db2.gz YYQOMJCMAXSBMP-UHFFFAOYSA-N 0 0 327.365 2.858 50 10 EFCARN CC(C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O ZINC000004514416 471468104 /nfs/dbraw/zinc/46/81/04/471468104.db2.gz JPGIQYUFGKYZIY-RVDMUPIBSA-N 0 0 332.425 2.968 50 10 EFCARN COc1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000004685301 471471125 /nfs/dbraw/zinc/47/11/25/471471125.db2.gz AFHKFTNYWWGHCB-UHFFFAOYSA-N 0 0 326.396 2.666 50 10 EFCARN COc1ccccc1/C=C1/C(=N)N2N=C(C(C)C)SC2=NC1=O ZINC000004664739 471471256 /nfs/dbraw/zinc/47/12/56/471471256.db2.gz GDEQYYSZNJEKNJ-ZWGDPFMXSA-N 0 0 328.397 2.970 50 10 EFCARN CCOC(=O)c1[nH]c2ccccc2c1/N=N/N1CCC(C(N)=O)CC1 ZINC000005053949 471485853 /nfs/dbraw/zinc/48/58/53/471485853.db2.gz AKJJEVYECLKFRO-QZQOTICOSA-N 0 0 343.387 2.541 50 10 EFCARN COCCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000005905832 471526076 /nfs/dbraw/zinc/52/60/76/471526076.db2.gz BYHPDKLBLKZUTB-MDWZMJQESA-N 0 0 337.422 2.653 50 10 EFCARN O=C1[N-]C(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)CCC2 ZINC000008655183 471697110 /nfs/dbraw/zinc/69/71/10/471697110.db2.gz FSQAYOZDWTXOEK-ATVHPVEESA-N 0 0 332.359 2.842 50 10 EFCARN CN(CCO)c1ccc(-c2nccn2-c2ccc3c[nH]nc3c2)cc1 ZINC000067741880 472081519 /nfs/dbraw/zinc/08/15/19/472081519.db2.gz PVSGSBXUPOJWQL-UHFFFAOYSA-N 0 0 333.395 2.844 50 10 EFCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCc1ccco1 ZINC000100149116 472525993 /nfs/dbraw/zinc/52/59/93/472525993.db2.gz KQXLCJJKLXAKJF-XNTDXEJSSA-N 0 0 326.312 2.584 50 10 EFCARN O=C1NN=C(C(F)(F)F)C1=CNCc1cccc(C(F)(F)F)c1 ZINC000100408812 472527088 /nfs/dbraw/zinc/52/70/88/472527088.db2.gz ABALIUONNHETAO-RMKNXTFCSA-N 0 0 337.223 2.727 50 10 EFCARN CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1=CNc1ccc(O)cc1 ZINC000100430140 472527661 /nfs/dbraw/zinc/52/76/61/472527661.db2.gz RYSJOKKYEREUMS-GXDHUFHOSA-N 0 0 333.351 2.987 50 10 EFCARN COc1ccc(N2CCC([N@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)CC2)cc1 ZINC000091365059 472760273 /nfs/dbraw/zinc/76/02/73/472760273.db2.gz LLMJBTDESYUGLO-RBUKOAKNSA-N 0 0 344.455 2.707 50 10 EFCARN O=C(Cc1ccc(F)cc1)NCc1ccc(N2CCOCC2)cc1 ZINC000049740531 472961643 /nfs/dbraw/zinc/96/16/43/472961643.db2.gz PQHFFPQVDNLRNP-UHFFFAOYSA-N 0 0 328.387 2.521 50 10 EFCARN Cn1c(=O)cc2c3c1ccc(NCCCO)c3C(=O)c1ccccc1-2 ZINC000066091792 473045336 /nfs/dbraw/zinc/04/53/36/473045336.db2.gz PWYWLCMHYGNVNI-UHFFFAOYSA-N 0 0 334.375 2.544 50 10 EFCARN COc1ccc(N2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1 ZINC000055562701 536694019 /nfs/dbraw/zinc/69/40/19/536694019.db2.gz MDKXJSRJJLEHAA-UHFFFAOYSA-N 0 0 339.439 2.764 50 10 EFCARN COCCN1C(=O)/C(=C\c2ccccc2Cl)C(C(=O)OC)=C1C ZINC000004703007 210253342 /nfs/dbraw/zinc/25/33/42/210253342.db2.gz KDGVKVNCALYLSM-RAXLEYEMSA-N 0 0 335.787 2.659 50 10 EFCARN CN(C)c1ccc(C=C2SC(=O)NC2=O)cc1Br ZINC000002869716 282279875 /nfs/dbraw/zinc/27/98/75/282279875.db2.gz QANNJOPPUUVABX-UXBLZVDNSA-N 0 0 327.203 2.839 50 10 EFCARN CC(C)CCN(C)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000004063547 210111136 /nfs/dbraw/zinc/11/11/36/210111136.db2.gz GSHYBMHWKZODAV-UHFFFAOYSA-N 0 0 343.427 2.603 50 10 EFCARN COc1ccccc1/C=C1\SC(N2C[C@@H](C)O[C@H](C)C2)=NC1=O ZINC000003902531 210088776 /nfs/dbraw/zinc/08/87/76/210088776.db2.gz WQZMBIHFPSSTOE-WWISCJFESA-N 0 0 332.425 2.775 50 10 EFCARN COc1ccc(-c2cnc(SCC(=O)N3CCCC3)n2C)cc1 ZINC000044085574 213607581 /nfs/dbraw/zinc/60/75/81/213607581.db2.gz MTWSKMQQONMAFP-UHFFFAOYSA-N 0 0 331.441 2.810 50 10 EFCARN COCCN1C(=O)/C(=C/c2cc(OC)ccc2OC)SC1=S ZINC000002960261 209947029 /nfs/dbraw/zinc/94/70/29/209947029.db2.gz XELLQMZDHNNRCV-LCYFTJDESA-N 0 0 339.438 2.551 50 10 EFCARN CCN(Cc1cc(C(C)(C)C)ccc1O)[C@@H]1CCS(=O)(=O)C1 ZINC000067920244 215249845 /nfs/dbraw/zinc/24/98/45/215249845.db2.gz XRZYORUVKXHYNL-OAHLLOKOSA-N 0 0 325.474 2.699 50 10 EFCARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(F)cc1 ZINC000000462792 209616046 /nfs/dbraw/zinc/61/60/46/209616046.db2.gz JFUDFOKAYQMFMD-HEUOVEHFSA-N 0 0 345.370 2.677 50 10 EFCARN CCOC(=O)CC1(c2ccc(OC)cc2)C(=O)c2ccccc2C1=O ZINC000000434234 209598867 /nfs/dbraw/zinc/59/88/67/209598867.db2.gz VWAYUSMWQKVLNF-UHFFFAOYSA-N 0 0 338.359 2.965 50 10 EFCARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000034926789 213001306 /nfs/dbraw/zinc/00/13/06/213001306.db2.gz BSRCVEJKXNEALK-QMMMGPOBSA-N 0 0 335.237 2.839 50 10 EFCARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000034926793 213001528 /nfs/dbraw/zinc/00/15/28/213001528.db2.gz ZXNAMXVAPFEUPO-QMMMGPOBSA-N 0 0 335.237 2.839 50 10 EFCARN O=C(C[C@H]1SC(=S)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000034926764 213001404 /nfs/dbraw/zinc/00/14/04/213001404.db2.gz GKLPIYMUAQEEEN-MRVPVSSYSA-N 0 0 334.344 2.551 50 10 EFCARN CC1(C)OC(=O)C(=C/C=C/c2ccc(Br)o2)C(=O)O1 ZINC000000187011 209471428 /nfs/dbraw/zinc/47/14/28/209471428.db2.gz LSUIWRAVVDJNBY-ONEGZZNKSA-N 0 0 327.130 2.818 50 10 EFCARN CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(O)c(OC)c3)C2=N)S1 ZINC000000092304 209415179 /nfs/dbraw/zinc/41/51/79/209415179.db2.gz QZDGUBVXIGFTRA-YNRPYRRHSA-N 0 0 344.396 2.820 50 10 EFCARN COc1cc(OC)c(OC)cc1/C=C1\SC(N2CCCC2)=NC1=O ZINC000013552737 211577241 /nfs/dbraw/zinc/57/72/41/211577241.db2.gz WWNUVFOFFDTLIA-DHDCSXOGSA-N 0 0 348.424 2.779 50 10 EFCARN COc1cccc(/C=C2/C(=N)N3N=C(C(C)C)SC3=NC2=O)c1O ZINC000012382046 211363655 /nfs/dbraw/zinc/36/36/55/211363655.db2.gz JDTPDRUOPGXCLA-XQVAPKGHSA-N 0 0 344.396 2.676 50 10 EFCARN CCCOC(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000006073074 210583874 /nfs/dbraw/zinc/58/38/74/210583874.db2.gz UUHCJKXXPINQIG-JXMROGBWSA-N 0 0 327.452 2.903 50 10 EFCARN CCN1C(=O)C(=Cc2cn(C)c3ccccc23)C(=O)N(CC)C1=S ZINC000005030581 210368781 /nfs/dbraw/zinc/36/87/81/210368781.db2.gz MZHYJFROIIBVCC-UHFFFAOYSA-N 0 0 341.436 2.557 50 10 EFCARN O=c1c2ccc3c(c2[nH]n1Cc1ccco1)C(=O)c1ccccc1C3=O ZINC000004862967 210304633 /nfs/dbraw/zinc/30/46/33/210304633.db2.gz DPRZZRLVHGZKFP-UHFFFAOYSA-N 0 0 344.326 2.746 50 10 EFCARN C[C@H]1CCCN(c2ccc(CNC(=O)c3cc4ncccn4n3)cc2)C1 ZINC000097447059 219025845 /nfs/dbraw/zinc/02/58/45/219025845.db2.gz VZFGAPNBSGLSTD-HNNXBMFYSA-N 0 0 349.438 2.896 50 10 EFCARN COc1ccc(N2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc1 ZINC000055543802 132196228 /nfs/dbraw/zinc/19/62/28/132196228.db2.gz UAJYOJGHDFDNRI-UHFFFAOYSA-N 0 0 327.384 2.926 50 10 EFCARN CC(C)=C1SC(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC1=O ZINC000005488138 135671883 /nfs/dbraw/zinc/67/18/83/135671883.db2.gz FUDANNIOWQDPCE-UHFFFAOYSA-N 0 0 346.412 2.640 50 10 EFCARN Cc1cc2c(n1-c1ccc(S(N)(=O)=O)cc1)CC(C)(C)CC2=O ZINC000008845933 544422826 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EFCARN CCCCS(=O)(=O)Nc1ccc(NS(=O)(=O)CCCC)cc1 ZINC000008715863 471700817 /nfs/dbraw/zinc/70/08/17/471700817.db2.gz OVKTVVFPNHHENU-UHFFFAOYSA-N 0 0 348.490 2.770 50 10 EFCARN CC(C)Oc1ccccc1/C=C1\SC(N2CCN(C)CC2)=NC1=O ZINC000013758964 471842387 /nfs/dbraw/zinc/84/23/87/471842387.db2.gz INELQPZIFYFRER-VBKFSLOCSA-N 0 0 345.468 2.692 50 10 EFCARN COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(C)cc1 ZINC000013785534 471844118 /nfs/dbraw/zinc/84/41/18/471844118.db2.gz OHMDHFIAFFRJQE-FDIDWWNZSA-N 0 0 341.407 2.847 50 10 EFCARN O=S(=O)(Nc1ccc(Cl)cc1F)c1cccc2nonc21 ZINC000014256163 471866430 /nfs/dbraw/zinc/86/64/30/471866430.db2.gz MXYZFEBMLYINNL-UHFFFAOYSA-N 0 0 327.724 2.816 50 10 EFCARN CC(C)Oc1ccccc1/C=C1\SC(N2CCOCC2)=NC1=O ZINC000016786986 471949833 /nfs/dbraw/zinc/94/98/33/471949833.db2.gz OGPGXBDXAMQPKR-PTNGSMBKSA-N 0 0 332.425 2.776 50 10 EFCARN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c4c(c(=O)oc32)CCCC4)C[C@H](C)O1 ZINC000016810125 471950982 /nfs/dbraw/zinc/95/09/82/471950982.db2.gz MYHOLLPXOSCRSS-BETUJISGSA-N 0 0 343.423 2.987 50 10 EFCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000017197732 471959178 /nfs/dbraw/zinc/95/91/78/471959178.db2.gz CVKZWFIPOAILBO-UHFFFAOYSA-N 0 0 343.320 2.609 50 10 EFCARN O=C(CCc1ccc(F)cc1)NCc1ccc(N2CCOCC2)cc1 ZINC000054284964 472073081 /nfs/dbraw/zinc/07/30/81/472073081.db2.gz QWPNQYARQUUGMD-UHFFFAOYSA-N 0 0 342.414 2.911 50 10 EFCARN CCc1n[nH]cc1C(=O)N1CCN(c2ccc(OC)cc2)C(C)(C)C1 ZINC000077504763 472541413 /nfs/dbraw/zinc/54/14/13/472541413.db2.gz XSHOGSRHOGTCKX-UHFFFAOYSA-N 0 0 342.443 2.722 50 10 EFCARN COC(=O)C1=CN(c2ccc(C)cc2)c2ccccc2S1(=O)=O ZINC000064979124 472890789 /nfs/dbraw/zinc/89/07/89/472890789.db2.gz PRKAMJHQKDLXJZ-UHFFFAOYSA-N 0 0 329.377 2.935 50 10 EFCARN COc1ccc(N2CCN(CC(=O)Nc3ccccc3F)CC2)cc1 ZINC000055562695 536694557 /nfs/dbraw/zinc/69/45/57/536694557.db2.gz SHLHITONYLANQB-UHFFFAOYSA-N 0 0 343.402 2.595 50 10 EFCARN COc1ccc(N2CCN(Cc3cccnc3OC)[C@@H](C)C2)cc1 ZINC000670469761 547495065 /nfs/dbraw/zinc/49/50/65/547495065.db2.gz CEYFFVHBQKITBT-HNNXBMFYSA-N 0 0 327.428 2.810 50 10 EFCARN COc1ccccc1[C@H](Nn1cnnc1)c1cc(Cl)ccc1O ZINC000001882128 713316339 /nfs/dbraw/zinc/31/63/39/713316339.db2.gz ZVQWJQPKVWXTPV-INIZCTEOSA-N 0 0 330.775 2.979 50 10 EFCARN CCN(CC)c1ccc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1 ZINC000004687738 210248073 /nfs/dbraw/zinc/24/80/73/210248073.db2.gz ZHKOZJSPCMPFPD-GXDHUFHOSA-N 0 0 348.424 2.742 50 10 EFCARN COc1ccc(OC)c(C=C2C(=O)OC3(CCCCC3)OC2=O)c1 ZINC000004501822 210206548 /nfs/dbraw/zinc/20/65/48/210206548.db2.gz FGEDTLIDUKQMIJ-UHFFFAOYSA-N 0 0 332.352 2.848 50 10 EFCARN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=CNCCCOC(C)C ZINC000100429814 219099175 /nfs/dbraw/zinc/09/91/75/219099175.db2.gz ZKGYXBRZLNHDSZ-LFIBNONCSA-N 0 0 346.387 2.606 50 10 EFCARN COc1ccc(OC)c(N=CC2C(=O)OC3(CCCCC3)OC2=O)c1 ZINC000100807036 219107463 /nfs/dbraw/zinc/10/74/63/219107463.db2.gz MAKGRHCGZCAMFA-UHFFFAOYSA-N 0 0 347.367 2.760 50 10 EFCARN Cc1ccc(C)n1-c1ccc(C(=O)NCCc2nnc(N)s2)cc1 ZINC000067967497 215262288 /nfs/dbraw/zinc/26/22/88/215262288.db2.gz AUJLIYMFPQBKPL-UHFFFAOYSA-N 0 0 341.440 2.500 50 10 EFCARN NC(=O)CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S ZINC000001908781 209804819 /nfs/dbraw/zinc/80/48/19/209804819.db2.gz NZJBTPCIQDLCHE-QBFSEMIESA-N 0 0 334.466 2.934 50 10 EFCARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1cccc(Cl)c1Cl ZINC000034926787 213001552 /nfs/dbraw/zinc/00/15/52/213001552.db2.gz SOWUHTJPUNGRDX-ZETCQYMHSA-N 0 0 335.237 2.839 50 10 EFCARN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH2+]C(C)(C)CO ZINC000020623389 212157391 /nfs/dbraw/zinc/15/73/91/212157391.db2.gz ZGAVOLWNJGRAPH-UHFFFAOYSA-N 0 0 325.792 2.575 50 10 EFCARN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH2+]C[C@H]1CCCO1 ZINC000020588716 212150383 /nfs/dbraw/zinc/15/03/83/212150383.db2.gz UDKPTXFUWXHKSJ-LLVKDONJSA-N 0 0 337.803 2.983 50 10 EFCARN Cc1ccc(O)c([C@H](c2ccc3c(c2)OCO3)N2CCOCC2)c1 ZINC000019909767 212083026 /nfs/dbraw/zinc/08/30/26/212083026.db2.gz IIYRPJXLNWSQNX-IBGZPJMESA-N 0 0 327.380 2.851 50 10 EFCARN CCCCc1cc(=O)oc2c1ccc([O-])c2C[NH+]1CCN(C)CC1 ZINC000019367636 212022529 /nfs/dbraw/zinc/02/25/29/212022529.db2.gz KDKPNWODXFTQHZ-UHFFFAOYSA-N 0 0 330.428 2.589 50 10 biogenic EFCARN C1CCN(c2nonc2/N=N\c2nonc2N2CCCCC2)CC1 ZINC000017207109 211960017 /nfs/dbraw/zinc/96/00/17/211960017.db2.gz VKPIOTOLLHKQJJ-NXVVXOECSA-N 0 0 332.368 2.849 50 10 EFCARN O=C1CSC(=S)N1c1ccc(I)cc1 ZINC000004866834 296341822 /nfs/dbraw/zinc/34/18/22/296341822.db2.gz VISGEZPFIGHFLQ-UHFFFAOYSA-N 0 0 335.191 2.656 50 10 EFCARN Cc1cccc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1O ZINC000005029521 210367667 /nfs/dbraw/zinc/36/76/67/210367667.db2.gz GLDBKXQJVBLMMN-OAHLLOKOSA-N 0 0 329.425 2.604 50 10 EFCARN CCN1C(=O)/C(=C/c2cc(C)n(C3CCCC3)c2C)C(=O)NC1=S ZINC000000465615 257870113 /nfs/dbraw/zinc/87/01/13/257870113.db2.gz RKHBAVYPSYBACO-XNTDXEJSSA-N 0 0 345.468 2.867 50 10 EFCARN O=C(CSc1ccccc1)NCc1ccc(N2CCOCC2)cc1 ZINC000010113287 135688750 /nfs/dbraw/zinc/68/87/50/135688750.db2.gz UHRNQWGZTBRCKG-UHFFFAOYSA-N 0 0 342.464 2.932 50 10 EFCARN CCN1c2cc(OC)ccc2S/C1=C1\SC(=S)N(N)C1=O ZINC000033689134 276254392 /nfs/dbraw/zinc/25/43/92/276254392.db2.gz AOJDQJNGWHTNLS-BENRWUELSA-N 0 0 339.467 2.530 50 10 EFCARN CCCO[C@@H](C)C(=O)N1CCN(c2ccc(OC)cc2)C(C)(C)C1 ZINC000095366660 276266999 /nfs/dbraw/zinc/26/69/99/276266999.db2.gz JMDHYWSBMRXSPG-HNNXBMFYSA-N 0 0 334.460 2.938 50 10 EFCARN CN1C(=O)/C(=C/c2cccs2)C(=O)N(c2ccccc2)C1=S ZINC000000500501 277005604 /nfs/dbraw/zinc/00/56/04/277005604.db2.gz QEDQQCLVSARZNR-RAXLEYEMSA-N 0 0 328.418 2.922 50 10 EFCARN CC(=O)NN1C(=O)/C(=C\C2=Cc3ccccc3O[C@@H]2C)SC1=S ZINC000013689887 277038227 /nfs/dbraw/zinc/03/82/27/277038227.db2.gz QTNYEVWMYIRKBT-MBBDXHFBSA-N 0 0 346.433 2.646 50 10 EFCARN COC(=O)CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000004860292 277060802 /nfs/dbraw/zinc/06/08/02/277060802.db2.gz CFZLAYOKMLRKKT-UXBLZVDNSA-N 0 0 327.814 2.714 50 10 EFCARN CS(C)(=O)=Nc1ccc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O ZINC000034592537 278121537 /nfs/dbraw/zinc/12/15/37/278121537.db2.gz ATJIEDMVKQXVDO-UHFFFAOYSA-N 0 0 344.348 2.729 50 10 EFCARN CC(C)(C)c1cc(C[NH2+]CCS(=O)(=O)[O-])c(O)c(C(C)(C)C)c1 ZINC000002454779 278558095 /nfs/dbraw/zinc/55/80/95/278558095.db2.gz UGWRPJHYCZQSKW-UHFFFAOYSA-N 0 0 343.489 2.965 50 10 EFCARN Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\c2ccccc2NC1=O ZINC000005060015 280657425 /nfs/dbraw/zinc/65/74/25/280657425.db2.gz IGHLYFXMYVYVGM-CCEZHUSRSA-N 0 0 335.319 2.743 50 10 EFCARN CN1C(=O)/C(=C\c2ccc(O)c(Br)c2)SC1=S ZINC000004524135 289790241 /nfs/dbraw/zinc/79/02/41/289790241.db2.gz QFHGXSFFGFZIMM-WEVVVXLNSA-N 0 0 330.228 2.986 50 10 EFCARN C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccc(N(C)C)cc3)S2)C[C@@H](C)O1 ZINC000004486144 296971539 /nfs/dbraw/zinc/97/15/39/296971539.db2.gz OETWZDSBKLQHGE-SUNVMROUSA-N 0 0 345.468 2.832 50 10 EFCARN Cn1cccc1C=C1C(=O)NC(=S)N(CCC2=CCCCC2)C1=O ZINC000001261205 294375015 /nfs/dbraw/zinc/37/50/15/294375015.db2.gz WYYILZVUZCMEFB-QINSGFPZSA-N 0 0 343.452 2.954 50 10 EFCARN COc1cc2c(cc1OC)[C@H](c1cc([N+](=O)[O-])ccc1[O-])[NH2+]CC2 ZINC000005003188 295043238 /nfs/dbraw/zinc/04/32/38/295043238.db2.gz AOYBGADSRWIDOE-QGZVFWFLSA-N 0 0 330.340 2.553 50 10 EFCARN COc1ccc([C@@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc1 ZINC000019909798 295217950 /nfs/dbraw/zinc/21/79/50/295217950.db2.gz KAHGBOHCJFKVGS-IBGZPJMESA-N 0 0 343.379 2.551 50 10 EFCARN COc1ccccc1/C=C1\SC(N2C[C@H](C)O[C@@H](C)C2)=NC1=O ZINC000000103754 471323026 /nfs/dbraw/zinc/32/30/26/471323026.db2.gz WQZMBIHFPSSTOE-UGDMJCMUSA-N 0 0 332.425 2.775 50 10 EFCARN COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)c1ccc(O)c(O)c1 ZINC000000118486 471325125 /nfs/dbraw/zinc/32/51/25/471325125.db2.gz WBAWUASZGVESNJ-OAHLLOKOSA-N 0 0 344.319 2.600 50 10 EFCARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1ccc(O)c(OC)c1 ZINC000000112530 471325287 /nfs/dbraw/zinc/32/52/87/471325287.db2.gz DHCBDOHXKHPWGC-ZSOIEALJSA-N 0 0 345.395 2.729 50 10 EFCARN COc1ccc(N2CCN(C(=O)[C@@H](C)Oc3ccccc3)CC2)cc1 ZINC000000133365 471327321 /nfs/dbraw/zinc/32/73/21/471327321.db2.gz OSXAJPRWAJARBQ-MRXNPFEDSA-N 0 0 340.423 2.811 50 10 EFCARN CN(C)c1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 ZINC000000202404 471334363 /nfs/dbraw/zinc/33/43/63/471334363.db2.gz VGBYXLKFDMIFTI-GZTJUZNOSA-N 0 0 339.370 2.985 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000000315767 471346846 /nfs/dbraw/zinc/34/68/46/471346846.db2.gz ACFPWQLYZJDAOV-UHFFFAOYSA-N 0 0 341.367 2.566 50 10 EFCARN CCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1O ZINC000000365604 471351939 /nfs/dbraw/zinc/35/19/39/471351939.db2.gz MBFZUXZRGOLPNQ-UHFFFAOYSA-N 0 0 335.381 2.678 50 10 EFCARN CCOC(=O)c1sc(C)c2c1N[C@@H](c1ccccc1O)NC2=O ZINC000000544496 471369863 /nfs/dbraw/zinc/36/98/63/471369863.db2.gz KRMDPPXADWBTGY-CQSZACIVSA-N 0 0 332.381 2.793 50 10 EFCARN COC(=O)[C@@H](C)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000001276887 471383595 /nfs/dbraw/zinc/38/35/95/471383595.db2.gz LTAWYSYWKNOPCK-XNYAHFKXSA-N 0 0 325.386 2.588 50 10 EFCARN CCOc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1OC ZINC000001405981 471390211 /nfs/dbraw/zinc/39/02/11/471390211.db2.gz NZMIWZJXBIHNAP-UHFFFAOYSA-N 0 0 332.352 2.848 50 10 EFCARN COc1ccc(C(=O)C(=O)c2ccc(OC)c(OC)c2)cc1OC ZINC000001747325 471398353 /nfs/dbraw/zinc/39/83/53/471398353.db2.gz GMPWPTYBCCEVKH-UHFFFAOYSA-N 0 0 330.336 2.787 50 10 biogenic EFCARN COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12 ZINC000002112562 471401612 /nfs/dbraw/zinc/40/16/12/471401612.db2.gz CKECVQYXPRUTPM-UHFFFAOYSA-N 0 0 341.319 2.603 50 10 biogenic EFCARN COC(=O)c1ccc(C=C2SC(Nc3cccnc3)=NC2=O)cc1 ZINC000002305365 471405441 /nfs/dbraw/zinc/40/54/41/471405441.db2.gz OMQAWILAJFRBRP-NTEUORMPSA-N 0 0 339.376 2.951 50 10 EFCARN COc1cc(OC)c(OC)cc1/C=C1\SC(=S)N(C)C1=O ZINC000002339421 471405653 /nfs/dbraw/zinc/40/56/53/471405653.db2.gz MATLZKSGCLSNJT-SDQBBNPISA-N 0 0 325.411 2.543 50 10 EFCARN O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1cccnc1 ZINC000002450561 471408980 /nfs/dbraw/zinc/40/89/80/471408980.db2.gz ICEBWZPOFRUNSX-XFFZJAGNSA-N 0 0 347.446 2.689 50 10 EFCARN COCCOC(=O)c1c2ccccn2c2c1C(=O)c1ccccc1C2=O ZINC000002694682 471416740 /nfs/dbraw/zinc/41/67/40/471416740.db2.gz WRYNDYVAOHNQGE-UHFFFAOYSA-N 0 0 349.342 2.518 50 10 biogenic EFCARN O=[N+]([O-])c1ccc(N2CCOCC2)cc1OCCOc1ccccc1 ZINC000003880403 471456411 /nfs/dbraw/zinc/45/64/11/471456411.db2.gz LVMPLEZBMMXDOP-UHFFFAOYSA-N 0 0 344.367 2.889 50 10 EFCARN COCCCNC(=O)c1ccc2c3c1noc3-c1ccccc1C2=O ZINC000005157119 471489019 /nfs/dbraw/zinc/48/90/19/471489019.db2.gz LXUKGKQDBOPMHC-UHFFFAOYSA-N 0 0 336.347 2.806 50 10 EFCARN COc1ccc(N2CCN(C(=O)COc3cccc(C)c3)CC2)cc1 ZINC000005392544 471503303 /nfs/dbraw/zinc/50/33/03/471503303.db2.gz REDPFKKOHMKCIL-UHFFFAOYSA-N 0 0 340.423 2.731 50 10 EFCARN O=C(NN1C(=O)/C(=C\c2ccco2)SC1=S)c1ccccc1 ZINC000005681368 471516384 /nfs/dbraw/zinc/51/63/84/471516384.db2.gz YPTDOAKXDBVJJN-FMIVXFBMSA-N 0 0 330.390 2.826 50 10 EFCARN C[C@@H]1CN(C2=NC(=O)/C(=C\c3cccc([N+](=O)[O-])c3)S2)C[C@H](C)O1 ZINC000007079535 471590547 /nfs/dbraw/zinc/59/05/47/471590547.db2.gz REEWXXWJLMPGNN-WMNKIYBBSA-N 0 0 347.396 2.674 50 10 EFCARN Cn1cccc1/C=C1\SC(=S)N(NC(=O)c2ccccc2)C1=O ZINC000013483289 471831422 /nfs/dbraw/zinc/83/14/22/471831422.db2.gz DJQMOTZGOYRIDR-RAXLEYEMSA-N 0 0 343.433 2.571 50 10 aggregator EFCARN COC(=O)c1[nH]c2ccccc2c1/C=C1/SC(=S)N(C)C1=O ZINC000013686997 471838144 /nfs/dbraw/zinc/83/81/44/471838144.db2.gz XSOUCQVKZRHJNW-YRNVUSSQSA-N 0 0 332.406 2.786 50 10 EFCARN COc1ccc(Br)cc1C=C1SC(=S)NC1=O ZINC000016406692 471936069 /nfs/dbraw/zinc/93/60/69/471936069.db2.gz SWGIUAXYJKUMQG-UITAMQMPSA-N 0 0 330.228 2.947 50 10 EFCARN C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1cccc2nonc21 ZINC000017072237 471956392 /nfs/dbraw/zinc/95/63/92/471956392.db2.gz ZYHLSZFZESQFHO-SNVBAGLBSA-N 0 0 347.371 2.892 50 10 EFCARN O=C1C(=CNC2CC2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000017918376 471966072 /nfs/dbraw/zinc/96/60/72/471966072.db2.gz XESQSKIPDDFPRV-ATVHPVEESA-N 0 0 348.362 2.982 50 10 EFCARN CCCC12CN3CC(CCC)(CN(C1)C3c1ccccc1O)C2O ZINC000019323553 471979842 /nfs/dbraw/zinc/97/98/42/471979842.db2.gz CMMLLECCYUHCIO-UHFFFAOYSA-N 0 0 330.472 2.970 50 10 biogenic EFCARN COc1ccc2c(c1O)CN1CCc3cc(OC)c(O)cc3[C@@H]1C2 ZINC000028465419 472226893 /nfs/dbraw/zinc/22/68/93/472226893.db2.gz KNWVMRVOBAFFMH-HNNXBMFYSA-N 0 0 327.380 2.771 50 10 biogenic,in-vitro EFCARN COc1ccc(N2CCC(N3CCO[C@H](C(F)(F)F)C3)CC2)cc1 ZINC000071752012 472559860 /nfs/dbraw/zinc/55/98/60/472559860.db2.gz VINQWZPHCWAEGU-INIZCTEOSA-N 0 0 344.377 2.927 50 10 EFCARN Cc1ccc(OCC(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000049740542 472961165 /nfs/dbraw/zinc/96/11/65/472961165.db2.gz IDEWORXPEOXQOH-UHFFFAOYSA-N 0 0 340.423 2.527 50 10 EFCARN COc1ccc(CCN2C(=O)C(C)(C)SC2=S)cc1OC ZINC000585152503 479301937 /nfs/dbraw/zinc/30/19/37/479301937.db2.gz SMDQFOXBQHCVNK-UHFFFAOYSA-N 0 0 325.455 2.885 50 10 EFCARN COc1ccc(N2CCOCC2)c(NC(=O)Cc2ccccc2)c1 ZINC000006715968 536705319 /nfs/dbraw/zinc/70/53/19/536705319.db2.gz ARVRLGPWRHVACY-UHFFFAOYSA-N 0 0 326.396 2.713 50 10 EFCARN COc1ccc(N2CCN(Cc3cc(C(C)=O)cn3C)[C@H](C)C2)cc1 ZINC000670464162 547494282 /nfs/dbraw/zinc/49/42/82/547494282.db2.gz SMVUNVYENNRGHZ-OAHLLOKOSA-N 0 0 341.455 2.947 50 10 EFCARN Cc1c(CCNC(=O)[C@@H]2CC(C)=NO2)c2cccc3c2n1CCC3 ZINC000827791868 1267485673 /nfs/dbraw/zinc/48/56/73/1267485673.db2.gz AEAIKBSRLFPMED-KRWDZBQOSA-N 0 0 325.412 2.719 50 10 EFCARN CCCC12CN3CC(CCC)(CN(C1)C3c1ccc(O)c(O)c1)C2=O ZINC000019323922 202004536 /nfs/dbraw/zinc/00/45/36/202004536.db2.gz LXTKKFLENRKRKW-UHFFFAOYSA-N 0 0 344.455 2.883 50 10 biogenic EFCARN CCN(C)c1ccc(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)cc1 ZINC000032099432 202221744 /nfs/dbraw/zinc/22/17/44/202221744.db2.gz ODIIAEVJXQJVDB-AQTBWJFISA-N 0 0 335.407 2.913 50 10 EFCARN O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc(Cl)cc1Cl ZINC000034926788 213001124 /nfs/dbraw/zinc/00/11/24/213001124.db2.gz BSRCVEJKXNEALK-MRVPVSSYSA-N 0 0 335.237 2.839 50 10 EFCARN Cc1nn(C)cc1/C=C1\SC(N2CCc3ccccc3C2)=NC1=O ZINC000036621305 202327454 /nfs/dbraw/zinc/32/74/54/202327454.db2.gz GXSKFMAVIDTSJG-SXGWCWSVSA-N 0 0 338.436 2.757 50 10 EFCARN COC(=O)c1ccc(C(=O)OC)c(NCc2cccc(OC)c2O)c1 ZINC000044836331 202527896 /nfs/dbraw/zinc/52/78/96/202527896.db2.gz VOZUXLUADQNZOW-UHFFFAOYSA-N 0 0 345.351 2.586 50 10 EFCARN CCCOc1ccccc1/C=C1/SC(N2CCN(C)CC2)=NC1=O ZINC000023109630 212348733 /nfs/dbraw/zinc/34/87/33/212348733.db2.gz PWJKDMAYQLZHAR-DTQAZKPQSA-N 0 0 345.468 2.693 50 10 EFCARN CCN1C(=O)C(=CC=Cc2ccccc2[N+](=O)[O-])C(=O)NC1=S ZINC000000086047 201432305 /nfs/dbraw/zinc/43/23/05/201432305.db2.gz LQMOGSZBRIMXNJ-PAQHSLSSSA-N 0 0 331.353 2.638 50 10 EFCARN CN1CCN(Cc2c3c(C(=O)c4ccco4)coc3ccc2O)CC1 ZINC000217993493 241289936 /nfs/dbraw/zinc/28/99/36/241289936.db2.gz QQPLDSCLNSASEL-UHFFFAOYSA-N 0 0 340.379 2.710 50 10 biogenic EFCARN NC(=O)C1CCN(C2=NC(=O)/C(=C\c3cccc(Cl)c3)S2)CC1 ZINC000001164572 201499726 /nfs/dbraw/zinc/49/97/26/201499726.db2.gz GOMAJQOKCURGFK-UKTHLTGXSA-N 0 0 349.843 2.508 50 10 EFCARN COc1ccc2c3ccc(OCC(=O)NC4CC4)cc3oc(=O)c2c1 ZINC000002842099 201548377 /nfs/dbraw/zinc/54/83/77/201548377.db2.gz GZCACHGXLYYNKF-UHFFFAOYSA-N 0 0 339.347 2.612 50 10 EFCARN COc1cc(/C=C2\CC(=O)N(C3CCCCC3)C2=O)cc(O)c1O ZINC000071279565 203088906 /nfs/dbraw/zinc/08/89/06/203088906.db2.gz SYGFLWFXCYNBHB-KPKJPENVSA-N 0 0 331.368 2.581 50 10 EFCARN COC(=O)c1cccnc1N1CCN(c2ccc(OC)cc2)C[C@H]1C ZINC000077408331 203387072 /nfs/dbraw/zinc/38/70/72/203387072.db2.gz FNLKUGCDABRPSR-CQSZACIVSA-N 0 0 341.411 2.592 50 10 EFCARN Cc1ccnc(/N=c2\scc(-c3ccc(O)c(O)c3O)n2C)c1 ZINC000101721212 204019163 /nfs/dbraw/zinc/01/91/63/204019163.db2.gz RWQCXBFNMHVMLT-VLGSPTGOSA-N 0 0 329.381 2.806 50 10 EFCARN COCCn1c(-c2ccccc2)cnc1SCC(=O)N1CCCC1 ZINC000044085833 204295776 /nfs/dbraw/zinc/29/57/76/204295776.db2.gz GATMYRJZEJKVKQ-UHFFFAOYSA-N 0 0 345.468 2.911 50 10 EFCARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)C[C@@H](C)O1 ZINC000000999686 205572687 /nfs/dbraw/zinc/57/26/87/205572687.db2.gz OETWZDSBKLQHGE-LINIDBDUSA-N 0 0 345.468 2.832 50 10 EFCARN COc1ccc(N2CCN(Cc3ccc(OC)c(O)c3)CC2)cc1 ZINC000000239677 206208734 /nfs/dbraw/zinc/20/87/34/206208734.db2.gz WLZCRMHUOWFBAL-UHFFFAOYSA-N 0 0 328.412 2.732 50 10 EFCARN COc1ccc(OCC(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000010113470 211148300 /nfs/dbraw/zinc/14/83/00/211148300.db2.gz XWLMPKALOAYJSH-UHFFFAOYSA-N 0 0 340.423 2.991 50 10 EFCARN COC(=O)c1sc(-n2cnc3cc(OC)c(OC)cc32)cc1O ZINC000011906982 207021268 /nfs/dbraw/zinc/02/12/68/207021268.db2.gz XYKRAQWYSXZLET-UHFFFAOYSA-N 0 0 334.353 2.596 50 10 EFCARN O=C1N=C(N2CCCCCC2)S/C1=C1\C(=O)Nc2ccc(F)cc21 ZINC000002849781 296354573 /nfs/dbraw/zinc/35/45/73/296354573.db2.gz UUCOVQHHLJAUJX-YPKPFQOOSA-N 0 0 345.399 2.994 50 10 EFCARN COc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000055543269 132195563 /nfs/dbraw/zinc/19/55/63/132195563.db2.gz LBOQZHOBZIYQFN-UHFFFAOYSA-N 0 0 327.384 2.926 50 10 EFCARN COc1cc([C@H]2CC(=O)Nc3ccc4nsnc4c32)cc(O)c1O ZINC000096230885 286248035 /nfs/dbraw/zinc/24/80/35/286248035.db2.gz JYTWKSBXOCVFEC-MRVPVSSYSA-N 0 0 343.364 2.585 50 10 EFCARN CC(=O)N1c2ccccc2/C(=C2/C=C(c3ccccc3)OC2=O)C1=O ZINC000002753525 273491977 /nfs/dbraw/zinc/49/19/77/273491977.db2.gz PBEBZDLIPRZVKK-OBGWFSINSA-N 0 0 331.327 2.931 50 10 EFCARN CC1(C)OC(=O)C(=Cc2ncc(C(F)(F)F)cc2Cl)C(=O)O1 ZINC000001384970 275879691 /nfs/dbraw/zinc/87/96/91/275879691.db2.gz PSGNPAFVXSZWGL-UHFFFAOYSA-N 0 0 335.665 2.973 50 10 EFCARN CC[C@@H](C)N1C(=O)C(=CNc2ccc3c(c2)CCC3)C(=O)NC1=S ZINC000101090234 276417127 /nfs/dbraw/zinc/41/71/27/276417127.db2.gz FMQLGFVETYUARP-MKVLZVNKSA-N 0 0 343.452 2.513 50 10 EFCARN CCSc1c(C(=O)NC)ccc2c1C(=O)c1ccccc1C2=O ZINC000004573249 276513165 /nfs/dbraw/zinc/51/31/65/276513165.db2.gz SLCLFCFWDHBVAX-UHFFFAOYSA-N 0 0 325.389 2.934 50 10 EFCARN COC(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S ZINC000004482661 277317529 /nfs/dbraw/zinc/31/75/29/277317529.db2.gz PRAVABXCVDORBN-DHZHZOJOSA-N 0 0 325.386 2.590 50 10 EFCARN C[C@H]1Oc2ccccc2C=C1/C=C1\SC(N2CCOCC2)=NC1=O ZINC000016699751 280080525 /nfs/dbraw/zinc/08/05/25/280080525.db2.gz IDLIMCCHAJSSPH-COOUDCDJSA-N 0 0 342.420 2.696 50 10 EFCARN O=C1CSC(=S)N1c1ccccc1I ZINC000005771973 280267896 /nfs/dbraw/zinc/26/78/96/280267896.db2.gz JJGFJDQDCFXISB-UHFFFAOYSA-N 0 0 335.191 2.656 50 10 EFCARN O=C1OC2(CCCC2)OC(=O)C1=Cc1occc1Br ZINC000002532430 304690833 /nfs/dbraw/zinc/69/08/33/304690833.db2.gz PVKGSRVPSGDKME-UHFFFAOYSA-N 0 0 327.130 2.796 50 10 EFCARN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1C ZINC000000078708 471320270 /nfs/dbraw/zinc/32/02/70/471320270.db2.gz JKWJJJPFDNIHAX-INIZCTEOSA-N 0 0 331.416 2.674 50 10 EFCARN COc1ccc(N2CCN(C(=O)[C@H](C)Oc3ccccc3)CC2)cc1 ZINC000000133363 471326972 /nfs/dbraw/zinc/32/69/72/471326972.db2.gz OSXAJPRWAJARBQ-INIZCTEOSA-N 0 0 340.423 2.811 50 10 EFCARN COc1cccc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1O ZINC000000187786 471332670 /nfs/dbraw/zinc/33/26/70/471332670.db2.gz LRKSOBWINIVCJU-ZBFHGGJFSA-N 0 0 338.363 2.570 50 10 EFCARN Cc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1C ZINC000000202516 471334763 /nfs/dbraw/zinc/33/47/63/471334763.db2.gz IWAMMWLYHGEREJ-CXUHLZMHSA-N 0 0 327.359 2.874 50 10 EFCARN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1c(O)ccc2ccccc21 ZINC000000230012 471339391 /nfs/dbraw/zinc/33/93/91/471339391.db2.gz CWGSCFDKBBQUHY-MRXNPFEDSA-N 0 0 326.352 2.736 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3c(F)cccc3F)CC2)cc1 ZINC000000474578 471364199 /nfs/dbraw/zinc/36/41/99/471364199.db2.gz NRWVUUPZLFLTNY-UHFFFAOYSA-N 0 0 332.350 2.936 50 10 EFCARN CN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NC1=S ZINC000000555553 471370867 /nfs/dbraw/zinc/37/08/67/471370867.db2.gz LPXUWAZYAMHVFB-XYOKQWHBSA-N 0 0 346.795 2.857 50 10 EFCARN C[C@H]1Oc2ccccc2C=C1/C=C1/SC(N2CCOCC2)=NC1=O ZINC000000860072 471377529 /nfs/dbraw/zinc/37/75/29/471377529.db2.gz IDLIMCCHAJSSPH-PILJQMSFSA-N 0 0 342.420 2.696 50 10 EFCARN O=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1ccncc1 ZINC000001090147 471381050 /nfs/dbraw/zinc/38/10/50/471381050.db2.gz PJEQQFYYSRRNJI-RAXLEYEMSA-N 0 0 341.417 2.628 50 10 EFCARN COc1ccc(C)cc1NC(=O)[C@]12CC[C@](C)(C(=O)C1=O)C2(C)C ZINC000001805587 471398488 /nfs/dbraw/zinc/39/84/88/471398488.db2.gz JPUVUVPMFYUPLO-MOPGFXCFSA-N 0 0 329.396 2.907 50 10 EFCARN CCOC(=O)CCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2 ZINC000002479978 471408118 /nfs/dbraw/zinc/40/81/18/471408118.db2.gz YTULSHQTVAGQDI-UHFFFAOYSA-N 0 0 339.413 2.695 50 10 EFCARN CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCCc3ccccc31)C(=O)C2=O ZINC000002666631 471416315 /nfs/dbraw/zinc/41/63/15/471416315.db2.gz OFMMHXXUMVVBGW-UXHICEINSA-N 0 0 325.408 2.930 50 10 EFCARN CCCCCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1 ZINC000002891521 471427653 /nfs/dbraw/zinc/42/76/53/471427653.db2.gz WOIVPHIIOGAOFZ-UHFFFAOYSA-N 0 0 332.425 2.560 50 10 EFCARN COCCCN1C(=O)/C(=C\c2ccc(F)cc2)C(C(=O)OC)=C1C ZINC000002964068 471428760 /nfs/dbraw/zinc/42/87/60/471428760.db2.gz ASUGOVQNVVUSMK-PTNGSMBKSA-N 0 0 333.359 2.535 50 10 EFCARN O=[N+]([O-])c1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)cc1 ZINC000003861521 471455821 /nfs/dbraw/zinc/45/58/21/471455821.db2.gz GHDZRIQTRDZCMV-ISLYRVAYSA-N 0 0 330.344 2.801 50 10 EFCARN CCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000004042852 471458920 /nfs/dbraw/zinc/45/89/20/471458920.db2.gz BKKZGGQQCKKDSV-INIZCTEOSA-N 0 0 331.416 2.724 50 10 EFCARN O=C(CN1CCCCC1)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000004718013 471472704 /nfs/dbraw/zinc/47/27/04/471472704.db2.gz SBLYAYXFYIBBQZ-UHFFFAOYSA-N 0 0 348.402 2.886 50 10 EFCARN N=C1/C(=C/c2cccnc2)C(=O)N=C2SC(c3cccs3)=NN21 ZINC000004872245 471477568 /nfs/dbraw/zinc/47/75/68/471477568.db2.gz UYFHFQCPFGXBMV-VKYSFVOOSA-N 0 0 339.405 2.811 50 10 EFCARN COc1ccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1 ZINC000004865932 471477981 /nfs/dbraw/zinc/47/79/81/471477981.db2.gz OVGAOROEJZBXJI-UHFFFAOYSA-N 0 0 328.387 2.726 50 10 EFCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)NC1CCCCC1 ZINC000005345940 471500826 /nfs/dbraw/zinc/50/08/26/471500826.db2.gz AQWKUUFZOKQTKG-UHFFFAOYSA-N 0 0 331.368 2.504 50 10 EFCARN COc1ccc(/C=C2/SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1 ZINC000005696358 471517887 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ZINC000000479432 471365428 /nfs/dbraw/zinc/36/54/28/471365428.db2.gz LYUDETFAUMNHNI-UHFFFAOYSA-N 0 0 345.468 2.819 50 10 EFCARN O=C1Nc2ccc(S(=O)(=O)Nc3ccc(O)cc3)c3cccc1c23 ZINC000000828934 471377170 /nfs/dbraw/zinc/37/71/70/471377170.db2.gz COAMZTOCLSYCBI-UHFFFAOYSA-N 0 0 340.360 2.912 50 10 EFCARN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000000981302 471378967 /nfs/dbraw/zinc/37/89/67/471378967.db2.gz BBZIRHNYGULORJ-UXEDPAHQSA-N 0 0 348.424 2.741 50 10 EFCARN COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000001006541 471378972 /nfs/dbraw/zinc/37/89/72/471378972.db2.gz PHJJSOMVRSUBDT-UHFFFAOYSA-N 0 0 341.772 2.633 50 10 EFCARN CCOC(=O)CN1C(=O)/C(=C/c2cccc(F)c2)SC1=S ZINC000001277075 471384508 /nfs/dbraw/zinc/38/45/08/471384508.db2.gz SYNHGXGOXUGDAJ-XFFZJAGNSA-N 0 0 325.386 2.590 50 10 EFCARN O=C1N=C(Nc2ccccc2O)SC1=Cc1ccc(O)c(O)c1 ZINC000001774233 471398405 /nfs/dbraw/zinc/39/84/05/471398405.db2.gz AGDFDVPEEQPNAX-ZSOIEALJSA-N 0 0 328.349 2.886 50 10 EFCARN Nc1c(C(=O)N2CCCCC2)ccc2c1C(=O)c1ccccc1C2=O ZINC000004253560 471463012 /nfs/dbraw/zinc/46/30/12/471463012.db2.gz UDCDRYXJVMHNHQ-UHFFFAOYSA-N 0 0 334.375 2.670 50 10 EFCARN CN1c2ccccc2C(=C2SC(Nc3cccnc3)=NC2=O)C1=O ZINC000005214925 471492594 /nfs/dbraw/zinc/49/25/94/471492594.db2.gz FLAIFSMXVQNLRF-YPKPFQOOSA-N 0 0 336.376 2.511 50 10 EFCARN Cc1ccc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)o1 ZINC000005255187 471494974 /nfs/dbraw/zinc/49/49/74/471494974.db2.gz DYNKOLLKQAHFOV-RMPAWCBFSA-N 0 0 337.364 2.650 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)cc1 ZINC000007220038 471598831 /nfs/dbraw/zinc/59/88/31/471598831.db2.gz HLSDWJBKFOLSPF-UHFFFAOYSA-N 0 0 344.386 2.805 50 10 EFCARN Cc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2C)s1 ZINC000007423177 471613513 /nfs/dbraw/zinc/61/35/13/471613513.db2.gz KHSDJYSCJPBKBE-UHFFFAOYSA-N 0 0 345.453 2.978 50 10 EFCARN COc1ccc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)cc1 ZINC000008028484 471656109 /nfs/dbraw/zinc/65/61/09/471656109.db2.gz XTVBTHUSRGTZOJ-UHFFFAOYSA-N 0 0 344.386 2.562 50 10 EFCARN O=C1[N-]C(=O)N(c2ccccc2Cl)C(=O)C1=CNN1CCCCC1 ZINC000008656537 471697473 /nfs/dbraw/zinc/69/74/73/471697473.db2.gz VWMYPSYUGGKKJG-KHPPLWFESA-N 0 0 348.790 2.638 50 10 EFCARN O=C1N=C(N2CCOCC2)S/C1=C\c1c(F)cccc1Cl ZINC000013777677 471844463 /nfs/dbraw/zinc/84/44/63/471844463.db2.gz MLYBTYYRCJWQCG-WQLSENKSSA-N 0 0 326.780 2.782 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3ccc(OC)c(C)c3)CC2)cc1 ZINC000013945971 471845206 /nfs/dbraw/zinc/84/52/06/471845206.db2.gz KCZKGOMKIGAWIU-UHFFFAOYSA-N 0 0 340.423 2.975 50 10 EFCARN CCCC12CN3CC(CCC)(CN(C1)C3c1ccc(O)cc1O)C2O ZINC000019320173 471978887 /nfs/dbraw/zinc/97/88/87/471978887.db2.gz RETGGOHTMLTFBH-UHFFFAOYSA-N 0 0 346.471 2.675 50 10 biogenic EFCARN COC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CN(C)CC3 ZINC000020624327 471992571 /nfs/dbraw/zinc/99/25/71/471992571.db2.gz DKRUPBOPAXGDBF-UHFFFAOYSA-N 0 0 343.408 2.913 50 10 EFCARN COCCNC(=O)C(=O)c1cc(C)n(-c2cccc(Cl)c2)c1C ZINC000041107826 472045620 /nfs/dbraw/zinc/04/56/20/472045620.db2.gz YJOOPLCRHWDHEI-UHFFFAOYSA-N 0 0 334.803 2.693 50 10 EFCARN CC(=O)c1cccc(N=CC2C(=O)OC3(CCCCC3)OC2=O)c1 ZINC000100802400 472529325 /nfs/dbraw/zinc/52/93/25/472529325.db2.gz KEWQCDZCLVWXQT-UHFFFAOYSA-N 0 0 329.352 2.945 50 10 EFCARN CCOC(=O)c1coc(N2CCN(c3ccc(OC)cc3)C[C@@H]2C)n1 ZINC000077525162 472547394 /nfs/dbraw/zinc/54/73/94/472547394.db2.gz BFAKVWTYAWYTNQ-ZDUSSCGKSA-N 0 0 345.399 2.575 50 10 EFCARN Cc1cc(C(=O)N[C@@H]2CC=CC[C@H]2C(N)=O)c(C)n1-c1ccccc1 ZINC000828145177 1267618806 /nfs/dbraw/zinc/61/88/06/1267618806.db2.gz IMDTYAABVWPZLG-SJLPKXTDSA-N 0 0 337.423 2.644 50 10 EFCARN COc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3ccoc3)C2=O)cc1 ZINC000001295613 1306629341 /nfs/dbraw/zinc/62/93/41/1306629341.db2.gz ACSWDMVGOCPGIW-RIYZIHGNSA-N 0 0 326.308 2.791 50 10 EFCARN C[C@H]1Oc2ccccc2C=C1/C=C1\SC(=S)N(CCO)C1=O ZINC000098086544 219081395 /nfs/dbraw/zinc/08/13/95/219081395.db2.gz SNBNMNKXZNZUNT-AHEVQNHNSA-N 0 0 333.434 2.587 50 10 EFCARN C=CC(=O)Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1 ZINC000100019775 219088113 /nfs/dbraw/zinc/08/81/13/219088113.db2.gz UVNWHWBXZBRRON-UHFFFAOYSA-N 0 0 332.574 2.999 50 10 EFCARN CCN1C(=O)/C(=C\c2cc(OC)c(O)c(OC)c2)SC1=S ZINC000004482059 210199276 /nfs/dbraw/zinc/19/92/76/210199276.db2.gz AZHIBQZSRSZPIQ-YRNVUSSQSA-N 0 0 325.411 2.631 50 10 EFCARN Cc1cc(C(=O)C(=O)NC(C)C)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000004054613 210108922 /nfs/dbraw/zinc/10/89/22/210108922.db2.gz IFEKUTVVWQWEFD-UHFFFAOYSA-N 0 0 329.356 2.710 50 10 EFCARN CCOc1ccc2ccccc2c1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000003045001 209957267 /nfs/dbraw/zinc/95/72/67/209957267.db2.gz YBHQWPUWWZVZLU-UHFFFAOYSA-N 0 0 338.363 2.672 50 10 EFCARN Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O ZINC000037867960 213171632 /nfs/dbraw/zinc/17/16/32/213171632.db2.gz HSYUWLOZMGPYKC-UHFFFAOYSA-N 0 0 346.342 2.688 50 10 in-vivo EFCARN CCN1C(=O)C(=Cc2cc(C)n(C3CC3)c2C)C(=O)N(CC)C1=S ZINC000000312570 209529899 /nfs/dbraw/zinc/52/98/99/209529899.db2.gz HXDFEYRMEWGTBN-UHFFFAOYSA-N 0 0 345.468 2.819 50 10 EFCARN CCc1cc(N2CCN(c3ccc(OC)cc3)CC2)n2nccc2n1 ZINC000072412494 216205332 /nfs/dbraw/zinc/20/53/32/216205332.db2.gz NHNLMRNKQDKWGN-UHFFFAOYSA-N 0 0 337.427 2.627 50 10 EFCARN COc1cc(/C=C2/SC(N3CCCC3)=NC2=O)cc(OC)c1OC ZINC000000086192 209410714 /nfs/dbraw/zinc/41/07/14/209410714.db2.gz BPAAVQUXYUXMDX-GXDHUFHOSA-N 0 0 348.424 2.779 50 10 EFCARN CCN(CC)c1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1 ZINC000000062614 209395491 /nfs/dbraw/zinc/39/54/91/209395491.db2.gz FNMQTOPJOIFGTJ-DTQAZKPQSA-N 0 0 345.468 2.835 50 10 EFCARN CCc1ccc2[nH]c(=NC=C3C(=O)OC(C)(C)OC3=O)sc2c1 ZINC000023127154 212350535 /nfs/dbraw/zinc/35/05/35/212350535.db2.gz BHSNSGDXRPZRQB-UHFFFAOYSA-N 0 0 332.381 2.991 50 10 EFCARN C[C@@H]1CCCN(c2ccc(CNC(=O)CCc3ccnn3C)cc2)C1 ZINC000216193077 241172137 /nfs/dbraw/zinc/17/21/37/241172137.db2.gz QTYWCMJBGKPEHR-MRXNPFEDSA-N 0 0 340.471 2.905 50 10 EFCARN CCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[NH2+]C[C@@H]1CCCO1 ZINC000020588713 212150322 /nfs/dbraw/zinc/15/03/22/212150322.db2.gz UDKPTXFUWXHKSJ-NSHDSACASA-N 0 0 337.803 2.983 50 10 EFCARN CSc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1 ZINC000020028159 212094638 /nfs/dbraw/zinc/09/46/38/212094638.db2.gz APYFLOZDMNWRAC-KAMYIIQDSA-N 0 0 333.482 2.626 50 10 EFCARN COC(=O)c1cccnc1N1CCN(c2ccc(OC)cc2)C[C@@H]1C ZINC000077408332 216897657 /nfs/dbraw/zinc/89/76/57/216897657.db2.gz FNLKUGCDABRPSR-AWEZNQCLSA-N 0 0 341.411 2.592 50 10 EFCARN COc1ccc(N(C)CCNS(=O)(=O)Cc2cccc(C)c2)cc1 ZINC000078582435 217080582 /nfs/dbraw/zinc/08/05/82/217080582.db2.gz OSPIXXVDBZJUJV-UHFFFAOYSA-N 0 0 348.468 2.559 50 10 EFCARN CCN(CC)c1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1 ZINC000013547645 211576135 /nfs/dbraw/zinc/57/61/35/211576135.db2.gz FNMQTOPJOIFGTJ-SSZFMOIBSA-N 0 0 345.468 2.835 50 10 EFCARN COC(=O)c1ccc(C=C2SC(Nc3cccnc3)=NC2=O)cc1 ZINC000012562785 211412052 /nfs/dbraw/zinc/41/20/52/211412052.db2.gz OMQAWILAJFRBRP-ZROIWOOFSA-N 0 0 339.376 2.951 50 10 EFCARN Cc1ccc(-c2cc(C(=O)NCCSCc3[nH]cnc3C)[nH]n2)o1 ZINC000091476539 218011908 /nfs/dbraw/zinc/01/19/08/218011908.db2.gz KASJHDULUIQGEH-UHFFFAOYSA-N 0 0 345.428 2.673 50 10 EFCARN COc1ccccc1OCC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000010113485 211148896 /nfs/dbraw/zinc/14/88/96/211148896.db2.gz PFEMHDNZUYVRIU-UHFFFAOYSA-N 0 0 340.423 2.991 50 10 EFCARN COc1cccc(C2=NN(S(C)(=O)=O)[C@@H](c3ccccc3O)C2)c1 ZINC000004942345 210334025 /nfs/dbraw/zinc/33/40/25/210334025.db2.gz TYIRLXPJSSQDHI-MRXNPFEDSA-N 0 0 346.408 2.512 50 10 EFCARN C[C@H]1CN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)C[C@H](C)O1 ZINC000004817089 210285775 /nfs/dbraw/zinc/28/57/75/210285775.db2.gz OETWZDSBKLQHGE-PZBCOFIESA-N 0 0 345.468 2.832 50 10 EFCARN CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C ZINC000004809524 210281979 /nfs/dbraw/zinc/28/19/79/210281979.db2.gz ABCFMOKWHLMJHX-UHFFFAOYSA-N 0 0 335.381 2.923 50 10 EFCARN COCCCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)SC1=S ZINC000004760445 210271929 /nfs/dbraw/zinc/27/19/29/210271929.db2.gz HDGJDHUCYGYGKT-UKTHLTGXSA-N 0 0 339.438 2.639 50 10 EFCARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(CC)cc1 ZINC000014009492 258056330 /nfs/dbraw/zinc/05/63/30/258056330.db2.gz QVUHVDKDTUMGPM-LGMDPLHJSA-N 0 0 343.423 2.958 50 10 EFCARN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(N(CC)CC)cc1 ZINC000008974250 285669584 /nfs/dbraw/zinc/66/95/84/285669584.db2.gz IVYQPPOPPMLMIT-INIZCTEOSA-N 0 0 347.484 2.889 50 10 EFCARN COc1c2c(cc3c1[C@@H](N1CCc4ccccc41)N(C)CC3)OCO2 ZINC000008792058 286188515 /nfs/dbraw/zinc/18/85/15/286188515.db2.gz QIWSBTSMIPCUPT-HXUWFJFHSA-N 0 0 338.407 2.973 50 10 biogenic EFCARN O=[N+]([O-])c1ccc(/N=N/S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100838097 275035057 /nfs/dbraw/zinc/03/50/57/275035057.db2.gz GLJPWJUWKOVMLA-BUHFOSPRSA-N 0 0 336.285 2.976 50 10 EFCARN CCOC(=O)C1=C(C)NC(=O)C1=CNc1ccc(C(F)(F)F)cc1 ZINC000095921758 473224495 /nfs/dbraw/zinc/22/44/95/473224495.db2.gz AKOQTAWMFITBNX-WQLSENKSSA-N 0 0 340.301 2.968 50 10 EFCARN CCOC(=O)c1cccc(NC=C2SC(=S)N(CC)C2=O)c1 ZINC000095929194 473224702 /nfs/dbraw/zinc/22/47/02/473224702.db2.gz WJYOHSAKTCBYNF-XFXZXTDPSA-N 0 0 336.438 2.997 50 10 EFCARN COc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1OC ZINC000000104020 471322739 /nfs/dbraw/zinc/32/27/39/471322739.db2.gz BVKPFZSFIXDBKU-UHFFFAOYSA-N 0 0 334.368 2.950 50 10 EFCARN CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000000123718 471326498 /nfs/dbraw/zinc/32/64/98/471326498.db2.gz YLIZPJZHMRQRGC-QGZVFWFLSA-N 0 0 343.427 2.866 50 10 EFCARN CC1=C(C(=O)OCCC(C)C)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000000194880 471333774 /nfs/dbraw/zinc/33/37/74/471333774.db2.gz NNGQKJLBIOVBIJ-KRWDZBQOSA-N 0 0 345.443 2.970 50 10 EFCARN COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1c(O)ccc2ccccc21 ZINC000000358480 471350286 /nfs/dbraw/zinc/35/02/86/471350286.db2.gz YFKPWFCWAQVSSK-MRXNPFEDSA-N 0 0 326.352 2.689 50 10 EFCARN COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1c(O)ccc2ccccc21 ZINC000000358477 471350398 /nfs/dbraw/zinc/35/03/98/471350398.db2.gz YFKPWFCWAQVSSK-INIZCTEOSA-N 0 0 326.352 2.689 50 10 EFCARN CC(C)OC(=O)CN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S ZINC000001276835 471383449 /nfs/dbraw/zinc/38/34/49/471383449.db2.gz UOAKLJXUXYDPOV-GHXNOFRVSA-N 0 0 337.422 2.545 50 10 EFCARN Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000001839076 471399475 /nfs/dbraw/zinc/39/94/75/471399475.db2.gz NZTQOYKVWAAYDE-UHFFFAOYSA-N 0 0 343.383 2.988 50 10 EFCARN Cc1ccc2c(c1)[nH]c1c2ncn(CCc2ccc(O)c(O)c2)c1=O ZINC000002131719 471402318 /nfs/dbraw/zinc/40/23/18/471402318.db2.gz XVUNGQOTCONTRZ-UHFFFAOYSA-N 0 0 335.363 2.840 50 10 biogenic EFCARN COc1ccc2occ(/C=C3\SC(=S)N(C)C3=O)c(=O)c2c1 ZINC000002221835 471404010 /nfs/dbraw/zinc/40/40/10/471404010.db2.gz QNCLPYCZRGGDQH-XGICHPGQSA-N 0 0 333.390 2.633 50 10 EFCARN CN1C(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N(C)C1=S ZINC000002797191 471422373 /nfs/dbraw/zinc/42/23/73/471422373.db2.gz NVHALQKXBOZLGF-UHFFFAOYSA-N 0 0 344.367 2.684 50 10 EFCARN CN1C(=O)C(=Cc2cccn2-c2ccc(Cl)cc2)C(=O)N(C)C1=O ZINC000002979222 471430224 /nfs/dbraw/zinc/43/02/24/471430224.db2.gz OKWVEVNIWOUQAY-UHFFFAOYSA-N 0 0 343.770 2.565 50 10 EFCARN Oc1ccc(Br)cc1CN1CCN(c2ccccn2)CC1 ZINC000004988017 471481413 /nfs/dbraw/zinc/48/14/13/471481413.db2.gz SQTXGDVAXOEVFI-UHFFFAOYSA-N 0 0 348.244 2.872 50 10 EFCARN Cc1cc(C=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000004994043 471483118 /nfs/dbraw/zinc/48/31/18/471483118.db2.gz KJBJQLHGLGFLRC-UHFFFAOYSA-N 0 0 329.356 2.651 50 10 EFCARN O=C(CSc1nc2cc(Cl)cnc2[nH]1)c1ccc(O)c(O)c1 ZINC000005626212 471513712 /nfs/dbraw/zinc/51/37/12/471513712.db2.gz COOVSQXYDHWJKI-UHFFFAOYSA-N 0 0 335.772 2.998 50 10 EFCARN COc1ccc(N2CCOCC2)c(NC(=O)c2cccc(F)c2)c1 ZINC000006715962 471562244 /nfs/dbraw/zinc/56/22/44/471562244.db2.gz XYFPBHXEJYLTBK-UHFFFAOYSA-N 0 0 330.359 2.923 50 10 EFCARN O=c1oc2c(ccc([O-])c2C[NH2+]C[C@@H]2CCCO2)c2ccccc12 ZINC000006754672 471566793 /nfs/dbraw/zinc/56/67/93/471566793.db2.gz DUNQDLRAVOBBHU-LBPRGKRZSA-N 0 0 325.364 2.920 50 10 EFCARN C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)C[C@H](C)O1 ZINC000013774964 471842953 /nfs/dbraw/zinc/84/29/53/471842953.db2.gz OETWZDSBKLQHGE-QYAPNPRASA-N 0 0 345.468 2.832 50 10 EFCARN CCOc1ccc(Br)cc1/C=C1\NC(=S)N(C)C1=O ZINC000015010700 471885447 /nfs/dbraw/zinc/88/54/47/471885447.db2.gz GIRGKBQRZFGOAW-YFHOEESVSA-N 0 0 341.230 2.535 50 10 EFCARN COc1ccc(N2CCN(C(=O)Cc3sc(C)nc3C)CC2)cc1 ZINC000041179712 472049437 /nfs/dbraw/zinc/04/94/37/472049437.db2.gz JDEJEZKCGSQRLM-UHFFFAOYSA-N 0 0 345.468 2.660 50 10 EFCARN COC(=O)c1cc(NCc2cccc(OC)c2O)cc(C(=O)OC)c1 ZINC000057412046 472429515 /nfs/dbraw/zinc/42/95/15/472429515.db2.gz XCELYUNJMMKODE-UHFFFAOYSA-N 0 0 345.351 2.586 50 10 EFCARN CC(=O)[C@@H]1CCc2c(O)c3c(c(O)c2C1)C(=O)c1ccccc1C3=O ZINC000100662766 472528202 /nfs/dbraw/zinc/52/82/02/472528202.db2.gz HIIVCLZCYLLSFS-SNVBAGLBSA-N 0 0 336.343 2.567 50 10 EFCARN O=C1OC2(CCCCC2)OC(=O)C1=CNc1ccccc1[N+](=O)[O-] ZINC000100802415 472529272 /nfs/dbraw/zinc/52/92/72/472529272.db2.gz BFQVWULSJVWONZ-UHFFFAOYSA-N 0 0 332.312 2.651 50 10 EFCARN CN(C)c1ccc(CNC(=O)c2ccc(N3CCOCC3)cc2)cc1 ZINC000063902941 472825422 /nfs/dbraw/zinc/82/54/22/472825422.db2.gz YMYXENAASKYNQM-UHFFFAOYSA-N 0 0 339.439 2.519 50 10 EFCARN COC(=O)C1=CN(c2cccc(OC)c2)c2ccccc2S1(=O)=O ZINC000064979138 472890553 /nfs/dbraw/zinc/89/05/53/472890553.db2.gz CKWHPRCDVHHZJL-UHFFFAOYSA-N 0 0 345.376 2.635 50 10 EFCARN COc1ccc(N2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1 ZINC000034849573 524424343 /nfs/dbraw/zinc/42/43/43/524424343.db2.gz XKDGUUFJDBKFTQ-UHFFFAOYSA-N 0 0 328.387 2.839 50 10 EFCARN COc1ccc(N2CCN(Cc3cc(C(C)=O)cn3C)[C@@H](C)C2)cc1 ZINC000670464161 547494005 /nfs/dbraw/zinc/49/40/05/547494005.db2.gz SMVUNVYENNRGHZ-HNNXBMFYSA-N 0 0 341.455 2.947 50 10 EFCARN CN(C)c1ccc([C@@H]2CC(c3ccc(F)cc3)=Nc3nnnn32)cc1 ZINC000100817331 219108149 /nfs/dbraw/zinc/10/81/49/219108149.db2.gz BWYWNHHRDLEPBR-KRWDZBQOSA-N 0 0 336.374 2.934 50 10 EFCARN CC(=O)Oc1ccc(C(=O)C(=O)c2ccc(OC(C)=O)cc2)cc1 ZINC000003080892 202158504 /nfs/dbraw/zinc/15/85/04/202158504.db2.gz LNJCEUOYHGUBLO-UHFFFAOYSA-N 0 0 326.304 2.603 50 10 EFCARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1cc(Cl)ccc1Cl ZINC000034926791 213001049 /nfs/dbraw/zinc/00/10/49/213001049.db2.gz WLBBJPUTBUOIFJ-QMMMGPOBSA-N 0 0 335.237 2.839 50 10 EFCARN CCc1ccc(C(=O)N2CCN(c3ccc(OC)cc3)C[C@H]2C)[nH]1 ZINC000218399269 241320263 /nfs/dbraw/zinc/32/02/63/241320263.db2.gz QXSGQCPIZNOXJO-CQSZACIVSA-N 0 0 327.428 2.937 50 10 EFCARN CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=N/N1CCOCC1 ZINC000004142391 201591489 /nfs/dbraw/zinc/59/14/89/201591489.db2.gz MSDMBCCEAPASRI-VHEBQXMUSA-N 0 0 332.360 2.684 50 10 EFCARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000004845978 201622330 /nfs/dbraw/zinc/62/23/30/201622330.db2.gz BBZIRHNYGULORJ-IWQAVIMZSA-N 0 0 348.424 2.741 50 10 EFCARN CCOc1ccc(C=C2SC(N)=NC2=O)cc1Br ZINC000005572940 201656204 /nfs/dbraw/zinc/65/62/04/201656204.db2.gz SHGAXJIQUOFART-POHAHGRESA-N 0 0 327.203 2.777 50 10 EFCARN O=C(NN1C(=O)/C(=C\c2ccncc2)SC1=S)c1ccccc1 ZINC000005856945 201664836 /nfs/dbraw/zinc/66/48/36/201664836.db2.gz IKOKQTPEIHBXGI-JLHYYAGUSA-N 0 0 341.417 2.628 50 10 EFCARN COc1ccc(N2CCC(N3CCO[C@@H](C(F)(F)F)C3)CC2)cc1 ZINC000071752013 203107973 /nfs/dbraw/zinc/10/79/73/203107973.db2.gz VINQWZPHCWAEGU-MRXNPFEDSA-N 0 0 344.377 2.927 50 10 EFCARN CC(C)(O)CCc1ccc(C(=O)NCc2ccc(O)cc2O)cc1 ZINC000072412146 203217360 /nfs/dbraw/zinc/21/73/60/203217360.db2.gz PXHXRQYFSBGRLB-UHFFFAOYSA-N 0 0 329.396 2.731 50 10 EFCARN O=C1NN=C(C(F)(F)F)C1=CNCc1cccc(C(F)(F)F)c1 ZINC000100329418 203993279 /nfs/dbraw/zinc/99/32/79/203993279.db2.gz ABALIUONNHETAO-TWGQIWQCSA-N 0 0 337.223 2.727 50 10 EFCARN COc1ccc(Br)c(C=C2SC(=S)NC2=O)c1 ZINC000017111691 286269409 /nfs/dbraw/zinc/26/94/09/286269409.db2.gz UFVOKTKHGRXOOS-UITAMQMPSA-N 0 0 330.228 2.947 50 10 EFCARN CCN(CC)c1ccc(C=C2SC(=S)NC2=O)cc1[N+](=O)[O-] ZINC000004797571 276341457 /nfs/dbraw/zinc/34/14/57/276341457.db2.gz PUXHYWAGXXEBMB-WQLSENKSSA-N 0 0 337.426 2.930 50 10 EFCARN CN1C(=O)/C(=C\c2cc(Br)ccc2O)SC1=S ZINC000005008746 276871801 /nfs/dbraw/zinc/87/18/01/276871801.db2.gz AGTKZMUTWXCOFD-WEVVVXLNSA-N 0 0 330.228 2.986 50 10 EFCARN CC(=O)N1[C@@H](c2ccccc2O)SC[C@@H]1C(=O)N1CCC(C)CC1 ZINC000004699305 278075380 /nfs/dbraw/zinc/07/53/80/278075380.db2.gz SNTNITHXJPJVBP-CRAIPNDOSA-N 0 0 348.468 2.613 50 10 EFCARN CCc1ocnc1C(=O)N1CCN(c2ccc(OC)cc2)C(C)(C)C1 ZINC000082083813 473286533 /nfs/dbraw/zinc/28/65/33/473286533.db2.gz XPSDTQIKNPPAND-UHFFFAOYSA-N 0 0 343.427 2.987 50 10 EFCARN COc1cc([C@@H]2CC(=O)Nc3ccc4nsnc4c32)cc(O)c1O ZINC000096230884 473359935 /nfs/dbraw/zinc/35/99/35/473359935.db2.gz JYTWKSBXOCVFEC-QMMMGPOBSA-N 0 0 343.364 2.585 50 10 EFCARN CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000000074149 471319443 /nfs/dbraw/zinc/31/94/43/471319443.db2.gz GGGLSHDXQIEUFJ-HNNXBMFYSA-N 0 0 331.416 2.722 50 10 EFCARN COc1cccc([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1O ZINC000000187788 471332322 /nfs/dbraw/zinc/33/23/22/471332322.db2.gz LRKSOBWINIVCJU-GDBMZVCRSA-N 0 0 338.363 2.570 50 10 EFCARN Cc1ccc(Sc2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1 ZINC000000184302 471332944 /nfs/dbraw/zinc/33/29/44/471332944.db2.gz IHPFDUOMBRKXKL-UHFFFAOYSA-N 0 0 344.417 2.654 50 10 EFCARN CCOc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1O ZINC000000378509 471352996 /nfs/dbraw/zinc/35/29/96/471352996.db2.gz LLIJAGCYNHWIDA-UHFFFAOYSA-N 0 0 340.331 2.973 50 10 EFCARN COC(=O)[C@H](C)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000000457562 471362666 /nfs/dbraw/zinc/36/26/66/471362666.db2.gz TVOLYGLBSCWAPW-JTQLQIEISA-N 0 0 328.320 2.895 50 10 biogenic EFCARN Cc1cc(C=C2NC(=S)NC2=O)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000000520080 471367270 /nfs/dbraw/zinc/36/72/70/471367270.db2.gz CZRVOJDCKDDFGW-RIYZIHGNSA-N 0 0 342.380 2.759 50 10 EFCARN CCOC(=O)[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccccc3)S2)C1 ZINC000000521107 471367897 /nfs/dbraw/zinc/36/78/97/471367897.db2.gz FOMYBNHZQGRUBS-XFNCEPBJSA-N 0 0 344.436 2.932 50 10 EFCARN CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)SC1=S ZINC000001160787 471382230 /nfs/dbraw/zinc/38/22/30/471382230.db2.gz MCHABVKPLVDOLT-QPEQYQDCSA-N 0 0 339.438 2.934 50 10 EFCARN O=C(NN1C(=O)/C(=C/c2ccccc2)SC1=S)c1cccnc1 ZINC000001107752 471382608 /nfs/dbraw/zinc/38/26/08/471382608.db2.gz IXGNQCFFVSVOSQ-LCYFTJDESA-N 0 0 341.417 2.628 50 10 EFCARN Cc1c(N2C(=O)C(C)(C)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001229682 471383472 /nfs/dbraw/zinc/38/34/72/471383472.db2.gz WQBUEROUWOENKN-UHFFFAOYSA-N 0 0 347.465 2.628 50 10 EFCARN CCOC(=O)CN1C(=O)/C(=C/c2sccc2C)SC1=S ZINC000001238546 471383852 /nfs/dbraw/zinc/38/38/52/471383852.db2.gz ZBCCHRXNLZJKNT-POHAHGRESA-N 0 0 327.452 2.821 50 10 EFCARN CC(C)CN1C(=O)/C(=C2\c3ccccc3N(C)C2=O)SC1=S ZINC000001317835 471385486 /nfs/dbraw/zinc/38/54/86/471385486.db2.gz QFXRHAVWNGABKK-SEYXRHQNSA-N 0 0 332.450 2.890 50 10 EFCARN O=C(NN1C(=O)/C(=C/c2cccs2)SC1=S)c1ccncc1 ZINC000001449336 471391832 /nfs/dbraw/zinc/39/18/32/471391832.db2.gz MSDKZEQZFTXKHY-FLIBITNWSA-N 0 0 347.446 2.689 50 10 EFCARN COCCN1C(=O)/C(=C\c2cccc(Cl)c2)C(C(=O)OC)=C1C ZINC000002303787 471405353 /nfs/dbraw/zinc/40/53/53/471405353.db2.gz FLHJUSDIPPAVLD-UVTDQMKNSA-N 0 0 335.787 2.659 50 10 EFCARN COC(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000002288105 471406019 /nfs/dbraw/zinc/40/60/19/471406019.db2.gz PKOLPWDYCKUXRS-NTMALXAHSA-N 0 0 327.452 2.903 50 10 EFCARN COCCCN1C(=O)/C(=C\c2sccc2C)C(C(=O)OC)=C1C ZINC000002826365 471423243 /nfs/dbraw/zinc/42/32/43/471423243.db2.gz WGJHWRZELSLNDV-RAXLEYEMSA-N 0 0 335.425 2.766 50 10 EFCARN COc1ccc(/C=C2\SC(N3C[C@H](C)O[C@@H](C)C3)=NC2=O)cc1 ZINC000003902528 471457460 /nfs/dbraw/zinc/45/74/60/471457460.db2.gz GULVJNCDTBRYTP-UGDMJCMUSA-N 0 0 332.425 2.775 50 10 EFCARN CCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000004042850 471458757 /nfs/dbraw/zinc/45/87/57/471458757.db2.gz BKKZGGQQCKKDSV-MRXNPFEDSA-N 0 0 331.416 2.724 50 10 EFCARN CC(C)n1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 ZINC000004123203 471460480 /nfs/dbraw/zinc/46/04/80/471460480.db2.gz OZXFAPDQUCRYIP-UHFFFAOYSA-N 0 0 325.368 2.656 50 10 EFCARN CN1C(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)C(=O)N(C)C1=O ZINC000004523662 471468411 /nfs/dbraw/zinc/46/84/11/471468411.db2.gz IORZAAHHPIVDBB-UHFFFAOYSA-N 0 0 328.299 2.520 50 10 EFCARN O=C1NN(c2ccccc2)C(=O)C1=Cc1c[nH]nc1-c1ccccc1 ZINC000004576303 471469100 /nfs/dbraw/zinc/46/91/00/471469100.db2.gz HVESFWCWMXTPTJ-LFIBNONCSA-N 0 0 330.347 2.538 50 10 EFCARN O=C(NCc1ccncc1)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000004623068 471470323 /nfs/dbraw/zinc/47/03/23/471470323.db2.gz WPHQFXOBHPCWJJ-UHFFFAOYSA-N 0 0 345.362 2.852 50 10 EFCARN CCCCNC(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000004745419 471473583 /nfs/dbraw/zinc/47/35/83/471473583.db2.gz PSNRNFRAIYCRHW-DHZHZOJOSA-N 0 0 340.495 2.866 50 10 EFCARN CC(C)(C)NC(=O)CCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004745542 471474239 /nfs/dbraw/zinc/47/42/39/471474239.db2.gz QWHXUGVUBZTEJA-PKNBQFBNSA-N 0 0 338.454 2.786 50 10 EFCARN COc1ccccc1N1CC[NH+](Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000004980918 471482049 /nfs/dbraw/zinc/48/20/49/471482049.db2.gz CESNPMHIJHXYRN-UHFFFAOYSA-N 0 0 343.383 2.631 50 10 EFCARN COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=[NH+]C1CCCC1 ZINC000004999637 471483199 /nfs/dbraw/zinc/48/31/99/471483199.db2.gz GSSBSBVUFILVBC-AQTBWJFISA-N 0 0 341.411 2.759 50 10 EFCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N[C@H]1CCCC[C@H]1C ZINC000005347798 471501256 /nfs/dbraw/zinc/50/12/56/471501256.db2.gz LXWCFTZNOKRFKB-YGRLFVJLSA-N 0 0 345.395 2.750 50 10 EFCARN CN1CCN(C(=S)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)CC1 ZINC000005529543 471509795 /nfs/dbraw/zinc/50/97/95/471509795.db2.gz JNCYVQMJFZNWNC-UHFFFAOYSA-N 0 0 331.397 2.778 50 10 EFCARN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1 ZINC000006276859 471538434 /nfs/dbraw/zinc/53/84/34/471538434.db2.gz DYHMFJQMNDGTHW-NBVRZTHBSA-N 0 0 333.391 2.748 50 10 EFCARN COc1ccc(N2CCOCC2)c(NC(=O)c2ccc(F)cc2)c1 ZINC000006715978 471561826 /nfs/dbraw/zinc/56/18/26/471561826.db2.gz PMEWYNAWANUXQU-UHFFFAOYSA-N 0 0 330.359 2.923 50 10 EFCARN O=C(NN1C(=O)/C(=C/c2ccncc2)SC1=S)c1ccccc1 ZINC000008315980 471680664 /nfs/dbraw/zinc/68/06/64/471680664.db2.gz IKOKQTPEIHBXGI-RAXLEYEMSA-N 0 0 341.417 2.628 50 10 EFCARN Cc1nonc1/N=N/N(Cc1cccc([N+](=O)[O-])c1)c1nonc1C ZINC000008443081 471688259 /nfs/dbraw/zinc/68/82/59/471688259.db2.gz ZASAKFNXAODSFI-XMHGGMMESA-N 0 0 344.291 2.683 50 10 EFCARN Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)nn1C ZINC000009122152 471710403 /nfs/dbraw/zinc/71/04/03/471710403.db2.gz FIIBTVBUZREHSF-UHFFFAOYSA-N 0 0 345.358 2.756 50 10 EFCARN COC(=O)Cc1c(C)c2ccc([O-])c(C[NH2+]C3CCCC3)c2oc1=O ZINC000013628490 471835049 /nfs/dbraw/zinc/83/50/49/471835049.db2.gz IADDLINQSGNPBK-UHFFFAOYSA-N 0 0 345.395 2.555 50 10 EFCARN O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccc(O)c(O)c1 ZINC000013782380 471844534 /nfs/dbraw/zinc/84/45/34/471844534.db2.gz QBJTWNQVNTYDIL-UHFFFAOYSA-N 0 0 345.336 2.857 50 10 EFCARN COC(=O)/C=C1/SC(c2c(C)onc2-c2ccccc2)=NC1=O ZINC000016948768 471951460 /nfs/dbraw/zinc/95/14/60/471951460.db2.gz QESRIYXISFDIPJ-DHZHZOJOSA-N 0 0 328.349 2.727 50 10 EFCARN C[C@H]1C[NH+](Cc2c([O-])ccc3c4c(c(=O)oc32)CCCC4)C[C@H](C)O1 ZINC000019793189 471984622 /nfs/dbraw/zinc/98/46/22/471984622.db2.gz MYHOLLPXOSCRSS-STQMWFEESA-N 0 0 343.423 2.987 50 10 EFCARN C[C@H](NS(=O)(=O)c1ccccc1)c1ccc(N2CCOCC2)cc1 ZINC000068462513 472195802 /nfs/dbraw/zinc/19/58/02/472195802.db2.gz JYUJSDBJYBBGHO-HNNXBMFYSA-N 0 0 346.452 2.563 50 10 EFCARN Nc1ccc(CC(=O)N2CCC3(CC2)OCCc2ccsc23)cc1 ZINC001704315279 1417905465 /nfs/dbraw/zinc/90/54/65/1417905465.db2.gz QTTVVYOCFKZRAS-UHFFFAOYSA-N 0 0 342.464 2.963 50 10 EFCARN COc1cc(Br)cc(CN2C[C@@H](C)O[C@H](C)C2)c1O ZINC000023281100 717905872 /nfs/dbraw/zinc/90/58/72/717905872.db2.gz AXAWMSXXMLXTLM-NXEZZACHSA-N 0 0 330.222 2.773 50 10 EFCARN CC(NCCCO)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000004736928 210264305 /nfs/dbraw/zinc/26/43/05/210264305.db2.gz OIJIYKOYIYUZRI-SDXDJHTJSA-N 0 0 335.407 2.684 50 10 EFCARN CN1C(=O)C(=Cc2ccc(-c3ccccc3)o2)C(=O)N(C)C1=S ZINC000004723876 210260484 /nfs/dbraw/zinc/26/04/84/210260484.db2.gz JQNVWIPXVDRQNF-UHFFFAOYSA-N 0 0 326.377 2.545 50 10 EFCARN O=C(NCc1cccnc1)c1nc(-c2ccc(-n3cccc3)cc2)no1 ZINC000004623065 210232961 /nfs/dbraw/zinc/23/29/61/210232961.db2.gz OIYZGXUKRKBGOH-UHFFFAOYSA-N 0 0 345.362 2.852 50 10 EFCARN COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)c(OC)c1 ZINC000004501820 210206406 /nfs/dbraw/zinc/20/64/06/210206406.db2.gz LQLNPZQDCJWGNW-UHFFFAOYSA-N 0 0 332.352 2.848 50 10 EFCARN O=C1NN=C(C(F)(F)F)C1=CNc1ccc(OC(F)(F)F)cc1 ZINC000100409152 219098202 /nfs/dbraw/zinc/09/82/02/219098202.db2.gz ZAFHRCQWMCABCB-YVMONPNESA-N 0 0 339.195 2.929 50 10 EFCARN O=C1C(=CNC2CC2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1 ZINC000100478114 219100528 /nfs/dbraw/zinc/10/05/28/219100528.db2.gz XESQSKIPDDFPRV-SFQUDFHCSA-N 0 0 348.362 2.982 50 10 EFCARN COC(=O)c1ccccc1N=CC1C(=O)OC2(CCCCC2)OC1=O ZINC000100643099 219103623 /nfs/dbraw/zinc/10/36/23/219103623.db2.gz DGNHFACASXITDA-UHFFFAOYSA-N 0 0 345.351 2.529 50 10 EFCARN Cn1c(-c2ccc(O)c(O)c2O)cs/c1=N\c1cccc(O)c1 ZINC000101713443 219158399 /nfs/dbraw/zinc/15/83/99/219158399.db2.gz WODMFHUDUVTPCG-MSUUIHNZSA-N 0 0 330.365 2.808 50 10 EFCARN O=C1[N-]C(=O)C(=Cc2ccccc2Oc2ccc(Cl)cc2)C(=O)N1 ZINC000004050219 210108021 /nfs/dbraw/zinc/10/80/21/210108021.db2.gz CGDZSOGOBRTWAA-UHFFFAOYSA-N 0 0 342.738 2.882 50 10 EFCARN CC(=O)N1CCN(C(=S)c2ccc(-c3ccc(F)cc3)o2)CC1 ZINC000000523941 209645786 /nfs/dbraw/zinc/64/57/86/209645786.db2.gz WYHPQYKVFXEKJX-UHFFFAOYSA-N 0 0 332.400 2.925 50 10 EFCARN N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2Sc3ccccc3N21 ZINC000013814641 283268785 /nfs/dbraw/zinc/26/87/85/283268785.db2.gz WAZZBWJZFXPQDM-YEPPPEKYSA-N 0 0 337.360 2.967 50 10 EFCARN Cc1cc(C(=O)C(=O)N2CCOCC2)c(C)n1-c1cccc(Cl)c1 ZINC000036646420 213106968 /nfs/dbraw/zinc/10/69/68/213106968.db2.gz BGYANADNMARANA-UHFFFAOYSA-N 0 0 346.814 2.789 50 10 EFCARN CCn1cc(/C=C2/SC(N3CCc4ccccc4C3)=NC2=O)cn1 ZINC000036621261 213105392 /nfs/dbraw/zinc/10/53/92/213105392.db2.gz MOPOLQQBFQNGII-CXUHLZMHSA-N 0 0 338.436 2.932 50 10 EFCARN CCCCOc1ccc(NC(=O)C[C@H]2SC(=S)NC2=O)cc1 ZINC000034926866 213001524 /nfs/dbraw/zinc/00/15/24/213001524.db2.gz ZORGTFRIXXRZOB-GFCCVEGCSA-N 0 0 338.454 2.711 50 10 EFCARN C[C@H]1CN(CN2C(=O)/C(=C/c3ccco3)SC2=S)C[C@H](C)O1 ZINC000028632632 212627886 /nfs/dbraw/zinc/62/78/86/212627886.db2.gz FMCGIARIWDEUSB-LBPWLNMHSA-N 0 0 338.454 2.548 50 10 EFCARN CN1C(=O)C(=Cc2ccc(-c3cccc(F)c3)o2)C(=O)N(C)C1=S ZINC000000093253 209416503 /nfs/dbraw/zinc/41/65/03/209416503.db2.gz FDURTRALKIIKGY-UHFFFAOYSA-N 0 0 344.367 2.684 50 10 EFCARN C[C@H]1CCCN(c2ccc(CNC(=O)CCc3ccnn3C)cc2)C1 ZINC000216193127 241172834 /nfs/dbraw/zinc/17/28/34/241172834.db2.gz QTYWCMJBGKPEHR-INIZCTEOSA-N 0 0 340.471 2.905 50 10 EFCARN Cc1cc([O-])c(C[NH+]2CCN(C)CC2)c2oc(=O)c3ccccc3c12 ZINC000020412557 212126379 /nfs/dbraw/zinc/12/63/79/212126379.db2.gz RQZAKFCNECPURT-UHFFFAOYSA-N 0 0 338.407 2.708 50 10 EFCARN O=c1oc2c(cc(Cl)c([O-])c2C[NH2+]C[C@H]2CCCO2)c2c1CCC2 ZINC000020403484 212125943 /nfs/dbraw/zinc/12/59/43/212125943.db2.gz DCWNAROZAKDTEK-SNVBAGLBSA-N 0 0 349.814 2.909 50 10 EFCARN O=C(CSc1nncc(-c2ccccc2)n1)c1ccc(O)c(O)c1 ZINC000020120558 212104343 /nfs/dbraw/zinc/10/43/43/212104343.db2.gz SKWHMWLQQUTSPO-UHFFFAOYSA-N 0 0 339.376 2.925 50 10 EFCARN CCCCC12CN3CC(C)(CN(C1)C3c1cccc(OC)c1O)C2=O ZINC000019323578 212015599 /nfs/dbraw/zinc/01/55/99/212015599.db2.gz VKMAUCXZPJRLKB-UHFFFAOYSA-N 0 0 344.455 2.796 50 10 biogenic EFCARN COC(=O)CCN1C(=O)/C(=C\c2cccc(F)c2)SC1=S ZINC000080343727 217299407 /nfs/dbraw/zinc/29/94/07/217299407.db2.gz PFSTUZXXHNLFSO-DHZHZOJOSA-N 0 0 325.386 2.590 50 10 EFCARN CCOC(=O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000009444410 211084815 /nfs/dbraw/zinc/08/48/15/211084815.db2.gz DLDUDHCTSHWRMI-PKNBQFBNSA-N 0 0 325.411 2.824 50 10 EFCARN CN1CCN(C(=S)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)CC1 ZINC000009304691 211063664 /nfs/dbraw/zinc/06/36/64/211063664.db2.gz OOOWFWGYSXTNSM-UHFFFAOYSA-N 0 0 331.397 2.778 50 10 EFCARN CN1C(=O)/C(=C\c2ccc(C(=O)N3CCCC3)cc2)SC1=S ZINC000004942298 210334884 /nfs/dbraw/zinc/33/48/84/210334884.db2.gz MWZCDVBLSOUSSJ-JLHYYAGUSA-N 0 0 332.450 2.754 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3cc4occc4n3C)CC2)cc1 ZINC000036353450 132391808 /nfs/dbraw/zinc/39/18/08/132391808.db2.gz NBFPIGFWKNQIFL-UHFFFAOYSA-N 0 0 339.395 2.742 50 10 EFCARN O=C1NC(=Cc2ccc(N3CCOCC3)cc2)C(=O)N1c1ccccc1 ZINC000000472728 135651192 /nfs/dbraw/zinc/65/11/92/135651192.db2.gz WMPGPHGEYQDRED-NBVRZTHBSA-N 0 0 349.390 2.621 50 10 EFCARN O=S(=O)(Cc1ccccc1)NCc1ccc(N2CCCC2)cc1 ZINC000013673669 544426215 /nfs/dbraw/zinc/42/62/15/544426215.db2.gz FPXWSSJJANWQBK-UHFFFAOYSA-N 0 0 330.453 2.906 50 10 EFCARN CN1C(=O)C(=Cc2ccc(Cl)cc2Cl)C(=O)N(C)C1=S ZINC000000297504 277006027 /nfs/dbraw/zinc/00/60/27/277006027.db2.gz SITBPLHFPBOYAG-UHFFFAOYSA-N 0 0 329.208 2.592 50 10 EFCARN C[C@@H]1C[N@@H+](Cc2c([O-])ccc3c4c(c(=O)oc32)CCC4)C[C@H](C)O1 ZINC000013388692 288208454 /nfs/dbraw/zinc/20/84/54/288208454.db2.gz JBANBRGZVNVLOQ-TXEJJXNPSA-N 0 0 329.396 2.597 50 10 EFCARN O=S(=O)(Nc1cc(F)ccc1F)c1cccc2nsnc21 ZINC000000212923 471335613 /nfs/dbraw/zinc/33/56/13/471335613.db2.gz CHBFGBZEJSKQCX-UHFFFAOYSA-N 0 0 327.337 2.770 50 10 EFCARN CC1=NC(=S)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC(C)C ZINC000000235741 471338950 /nfs/dbraw/zinc/33/89/50/471338950.db2.gz VPTJEFRWTUPUIV-MRXNPFEDSA-N 0 0 347.484 2.745 50 10 EFCARN O=c1c2[nH]c3ccc(F)cc3c2ncn1CCc1ccc(O)c(O)c1 ZINC000000524437 471367563 /nfs/dbraw/zinc/36/75/63/471367563.db2.gz UZAAPUCZLGXYBA-UHFFFAOYSA-N 0 0 339.326 2.671 50 10 EFCARN COc1ccc(C2=NN[C@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 ZINC000000535369 471369662 /nfs/dbraw/zinc/36/96/62/471369662.db2.gz JFONVXFESFZSJC-AWEZNQCLSA-N 0 0 328.368 2.857 50 10 EFCARN O=C(NN1C(=O)/C(=C/c2ccco2)SC1=S)c1ccccc1 ZINC000001214317 471383282 /nfs/dbraw/zinc/38/32/82/471383282.db2.gz YPTDOAKXDBVJJN-XFXZXTDPSA-N 0 0 330.390 2.826 50 10 EFCARN O=C(NN1C(=O)/C(=C\c2cccs2)SC1=S)c1ccncc1 ZINC000001449335 471392597 /nfs/dbraw/zinc/39/25/97/471392597.db2.gz MSDKZEQZFTXKHY-DHZHZOJOSA-N 0 0 347.446 2.689 50 10 EFCARN O=C(Nc1nncs1)c1ccc(C(=O)C(=O)c2ccccc2)cc1 ZINC000001781785 471397412 /nfs/dbraw/zinc/39/74/12/471397412.db2.gz PZMOILGGEKTSFU-UHFFFAOYSA-N 0 0 337.360 2.856 50 10 EFCARN O=c1cc(-c2cc3ccc(O)cc3oc2=O)c2ccc(O)c(O)c2o1 ZINC000002131332 471403290 /nfs/dbraw/zinc/40/32/90/471403290.db2.gz GVSITYBAGZWOBM-UHFFFAOYSA-N 0 0 338.271 2.683 50 10 biogenic EFCARN Cc1c(C)c(C)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)c1C ZINC000002380233 471407230 /nfs/dbraw/zinc/40/72/30/471407230.db2.gz RHBBGTWYCGFHNR-UHFFFAOYSA-N 0 0 330.453 2.827 50 10 EFCARN COCCN1C(=O)/C(=C\c2ccc3c(c2)C[C@H](C)O3)SC1=S ZINC000002431114 471408778 /nfs/dbraw/zinc/40/87/78/471408778.db2.gz QJBDFHBMPDYHAD-RSYJBZMQSA-N 0 0 335.450 2.858 50 10 EFCARN O=C(c1ccc(F)cc1)N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000002795987 471422110 /nfs/dbraw/zinc/42/21/10/471422110.db2.gz ODMMYGCFIXDSRI-UHFFFAOYSA-N 0 0 328.343 2.517 50 10 EFCARN CN1C(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N(C)C1=O ZINC000002944477 471428479 /nfs/dbraw/zinc/42/84/79/471428479.db2.gz QGBHZVPOCRMPSM-UHFFFAOYSA-N 0 0 342.376 2.865 50 10 EFCARN S=C(NC1CCCCC1)N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000004855881 471478012 /nfs/dbraw/zinc/47/80/12/471478012.db2.gz NURIGFBEYOLCPY-UHFFFAOYSA-N 0 0 347.484 2.745 50 10 EFCARN CC1=CC2=NC(=O)/C(=C/c3cccn3Cc3ccccc3)C(=N)N2O1 ZINC000005340115 471499790 /nfs/dbraw/zinc/49/97/90/471499790.db2.gz FLMOTBQENFHNIO-GLZVZYKUSA-N 0 0 332.363 2.987 50 10 EFCARN O=C1NC(=S)S/C1=C/c1ccc(I)cc1 ZINC000006511948 471548445 /nfs/dbraw/zinc/54/84/45/471548445.db2.gz LIRUBCDZKKWCPS-VMPITWQZSA-N 0 0 347.202 2.780 50 10 EFCARN CCOc1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)cc1 ZINC000006701818 471560974 /nfs/dbraw/zinc/56/09/74/471560974.db2.gz OLTVRKQQAWTPJH-RBUKOAKNSA-N 0 0 329.396 2.988 50 10 EFCARN O=c1oc2c(ccc([O-])c2C[NH2+]C[C@H]2CCCO2)c2ccccc12 ZINC000006754674 471567028 /nfs/dbraw/zinc/56/70/28/471567028.db2.gz DUNQDLRAVOBBHU-GFCCVEGCSA-N 0 0 325.364 2.920 50 10 EFCARN COc1cccc(C(=O)Nc2cc(OC)ccc2N2CCOCC2)c1 ZINC000007496901 471618611 /nfs/dbraw/zinc/61/86/11/471618611.db2.gz PZGOAXWGNBKYBY-UHFFFAOYSA-N 0 0 342.395 2.793 50 10 EFCARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(OC)c(OC)c3)C2=N)S1 ZINC000008576210 471695012 /nfs/dbraw/zinc/69/50/12/471695012.db2.gz IQHSYOWIAIWXJV-KBQPTLSZSA-N 0 0 344.396 2.733 50 10 EFCARN CCOc1cccc(/C=C2\SC(=S)N(CCOC)C2=O)c1O ZINC000013897653 471845344 /nfs/dbraw/zinc/84/53/44/471845344.db2.gz VZMOVDBFPHVEQI-XFXZXTDPSA-N 0 0 339.438 2.639 50 10 EFCARN CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)N1CCOCC1 ZINC000015466819 471905775 /nfs/dbraw/zinc/90/57/75/471905775.db2.gz SFTRLMVZLTWLHJ-LGMDPLHJSA-N 0 0 331.391 2.935 50 10 EFCARN O=S(=O)(c1ccc(Cl)c2nonc21)N1CCc2ccccc21 ZINC000017070670 471955218 /nfs/dbraw/zinc/95/52/18/471955218.db2.gz FUZOKDAANGHCBS-UHFFFAOYSA-N 0 0 335.772 2.628 50 10 EFCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000017197571 471958782 /nfs/dbraw/zinc/95/87/82/471958782.db2.gz OGSNVMZEXQIKCJ-UHFFFAOYSA-N 0 0 343.320 2.609 50 10 EFCARN CCCC12CN3CC(CCC)(CN(C1)C3c1ccc(O)cc1O)C2=O ZINC000019323927 471979991 /nfs/dbraw/zinc/97/99/91/471979991.db2.gz PZQABICTUCSTHG-UHFFFAOYSA-N 0 0 344.455 2.883 50 10 biogenic EFCARN CCn1c(/C=C2/c3ccccc3N(C)C2=O)nc2ccccc2c1=O ZINC000019798273 471984449 /nfs/dbraw/zinc/98/44/49/471984449.db2.gz SOBQACHTACGHKY-QINSGFPZSA-N 0 0 331.375 2.933 50 10 EFCARN Cc1cccc(OCC(=O)NCc2ccc(N3CCOCC3)cc2)c1 ZINC000054285083 472073488 /nfs/dbraw/zinc/07/34/88/472073488.db2.gz OHVMRGSPOYVPLJ-UHFFFAOYSA-N 0 0 340.423 2.527 50 10 EFCARN COCCn1c(-c2ccccc2)cnc1SCC(=O)NC(C)C ZINC000044085857 472284352 /nfs/dbraw/zinc/28/43/52/472284352.db2.gz FLTQXJOPLCDRLF-UHFFFAOYSA-N 0 0 333.457 2.813 50 10 EFCARN COc1ccc(N2CCN(Cc3ccc([N+](=O)[O-])s3)CC2)cc1 ZINC000071930742 472624831 /nfs/dbraw/zinc/62/48/31/472624831.db2.gz GPAITZYEKMURHZ-UHFFFAOYSA-N 0 0 333.413 2.987 50 10 EFCARN Cc1nc(C(C)C)cc(N2CCN(Cc3ccc(O)c(O)c3)CC2)n1 ZINC000065508088 472960268 /nfs/dbraw/zinc/96/02/68/472960268.db2.gz UVEBFVWXYPWWBG-UHFFFAOYSA-N 0 0 342.443 2.642 50 10 EFCARN COC(=O)C=Cc1ccc(N2Cc3c[nH]nc3[C@H](C)C2)c([N+](=O)[O-])c1 ZINC000585134911 479295462 /nfs/dbraw/zinc/29/54/62/479295462.db2.gz OZYLZCZHUPMOST-DUMNWFOQSA-N 0 0 342.355 2.628 50 10 EFCARN COc1ccc(N2CCN(C(=O)COc3ccccc3C)CC2)cc1 ZINC000000080512 524413488 /nfs/dbraw/zinc/41/34/88/524413488.db2.gz CIDVLBDVZYKERG-UHFFFAOYSA-N 0 0 340.423 2.731 50 10 EFCARN COc1ccc(N2CCN(C(=O)COc3ccccc3F)CC2)cc1 ZINC000007642947 536683061 /nfs/dbraw/zinc/68/30/61/536683061.db2.gz DFEKFBIDDRXUSD-UHFFFAOYSA-N 0 0 344.386 2.562 50 10 EFCARN COc1ccc(N2CCN(CC(=O)NC3CCCCCC3)CC2)cc1 ZINC000055060356 536694538 /nfs/dbraw/zinc/69/45/38/536694538.db2.gz ZZQXYOWZZIYUAP-UHFFFAOYSA-N 0 0 345.487 2.656 50 10 EFCARN CC(C)c1nc(CNC2CCN(c3ccc4c(c3)OCO4)CC2)no1 ZINC000822284999 1265071246 /nfs/dbraw/zinc/07/12/46/1265071246.db2.gz FBHKLRJCNKCDLT-UHFFFAOYSA-N 0 0 344.415 2.680 50 10 EFCARN CCOc1ccc(CNCc2nc3cc(F)ccc3[nH]2)cc1CO ZINC000952869838 1284890198 /nfs/dbraw/zinc/89/01/98/1284890198.db2.gz MSOSBPPUPMIFRA-UHFFFAOYSA-N 0 0 329.375 2.883 50 10 EFCARN COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C=[NH+]Cc1ccccc1 ZINC000101452059 719568833 /nfs/dbraw/zinc/56/88/33/719568833.db2.gz SFYWKTOULYNZKJ-VKAVYKQESA-N 0 0 349.390 2.626 50 10 EFCARN CCCCNC(=O)CCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000004745540 210267745 /nfs/dbraw/zinc/26/77/45/210267745.db2.gz HPYMAHNZJZHIND-ZRDIBKRKSA-N 0 0 338.454 2.787 50 10 EFCARN CN1C(=O)/C(=C/c2ccc(Sc3ccccc3)o2)C(=O)NC1=S ZINC000004723778 210260225 /nfs/dbraw/zinc/26/02/25/210260225.db2.gz IPQUULZPGLAGKV-FMIVXFBMSA-N 0 0 344.417 2.687 50 10 EFCARN CCn1nc(C)c(CN(CCOC)Cc2c(O)cccc2OC)c1C ZINC000055255567 214296415 /nfs/dbraw/zinc/29/64/15/214296415.db2.gz PFZGBMRNKWIGPS-UHFFFAOYSA-N 0 0 347.459 2.883 50 10 EFCARN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNC[C@@H]1CCCO1 ZINC000100111164 219091873 /nfs/dbraw/zinc/09/18/73/219091873.db2.gz CHPYWDOGDKGDCA-DLEKYWELSA-N 0 0 331.391 2.981 50 10 EFCARN CC1=C(C(=O)OC(C)(C)C)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000004123234 210126638 /nfs/dbraw/zinc/12/66/38/210126638.db2.gz GGGLSHDXQIEUFJ-OAHLLOKOSA-N 0 0 331.416 2.722 50 10 EFCARN COc1cccc(CNc2c(C)n(C)n(-c3ccccc3)c2=O)c1O ZINC000004121772 210126248 /nfs/dbraw/zinc/12/62/48/210126248.db2.gz LJEQWQTYWXRSMY-UHFFFAOYSA-N 0 0 339.395 2.811 50 10 EFCARN COc1ccc([C@@H]2CC(c3ccccc3O)=NN2C=O)cc1OC ZINC000066091604 215008728 /nfs/dbraw/zinc/00/87/28/215008728.db2.gz XDCJABUHKANNPE-HNNXBMFYSA-N 0 0 326.352 2.717 50 10 EFCARN N=C1/C(=C/c2cccs2)C(=O)N=C2SC(c3ccncc3)=NN21 ZINC000006192236 283269141 /nfs/dbraw/zinc/26/91/41/283269141.db2.gz DCFVOKSKJGZRFW-KRLNTZMLSA-N 0 0 339.405 2.811 50 10 EFCARN O=C(C[C@H]1SC(=S)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000034926792 213000758 /nfs/dbraw/zinc/00/07/58/213000758.db2.gz ZXNAMXVAPFEUPO-MRVPVSSYSA-N 0 0 335.237 2.839 50 10 EFCARN COc1ccc(OC)c(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)c1 ZINC000000092222 209415504 /nfs/dbraw/zinc/41/55/04/209415504.db2.gz KPDIXHITCDVIOJ-UHFFFAOYSA-N 0 0 334.368 2.950 50 10 EFCARN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(N(C)C)cc2)NC(=O)N1 ZINC000000044566 209386809 /nfs/dbraw/zinc/38/68/09/209386809.db2.gz 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211641165 /nfs/dbraw/zinc/64/11/65/211641165.db2.gz OMLRLVFEZMDUPO-ZSOIEALJSA-N 0 0 342.380 2.983 50 10 EFCARN CCC1=NN2C(=NC(=O)/C(=C/c3ccc(N(C)C)cc3)C2=N)S1 ZINC000013286041 211541575 /nfs/dbraw/zinc/54/15/75/211541575.db2.gz XCADUUOURVTTBQ-ZOXWBLRNSA-N 0 0 327.413 2.782 50 10 EFCARN CCCOc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1 ZINC000012436780 211379820 /nfs/dbraw/zinc/37/98/20/211379820.db2.gz DUZDKGNDUHMDKK-QINSGFPZSA-N 0 0 332.425 2.778 50 10 EFCARN CC(=O)c1ccc(N2C(=O)CC(=Cc3ccc(O)c(O)c3)C2=O)cc1 ZINC000009576913 211104480 /nfs/dbraw/zinc/10/44/80/211104480.db2.gz ZCZXVDKQKSTDMN-RIYZIHGNSA-N 0 0 337.331 2.647 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)cc1 ZINC000007150216 210763042 /nfs/dbraw/zinc/76/30/42/210763042.db2.gz JPCMNLZLTAXMET-UHFFFAOYSA-N 0 0 332.350 2.936 50 10 EFCARN COC(=O)CN1C(=O)/C(=C\c2c(F)cccc2Cl)SC1=S ZINC000005101839 210389401 /nfs/dbraw/zinc/38/94/01/210389401.db2.gz ZHYICXARYQNQDV-BJMVGYQFSA-N 0 0 345.804 2.853 50 10 EFCARN CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)n2CCO)cc1 ZINC000004900729 210316681 /nfs/dbraw/zinc/31/66/81/210316681.db2.gz DCBKVJDTSACBOJ-FMIVXFBMSA-N 0 0 335.407 2.625 50 10 EFCARN CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000004815491 210284262 /nfs/dbraw/zinc/28/42/62/210284262.db2.gz LEEYAJUFUGAUQO-XYOKQWHBSA-N 0 0 339.438 2.934 50 10 EFCARN COC(=O)[C@H](C)N1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000001276909 257928370 /nfs/dbraw/zinc/92/83/70/257928370.db2.gz DPQDAYBXHVAOHW-CLUBXZQOSA-N 0 0 325.386 2.588 50 10 EFCARN O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1CN1CCCC1 ZINC000334163597 258015966 /nfs/dbraw/zinc/01/59/66/258015966.db2.gz YOIFFXOQOCDTCR-ZSOIEALJSA-N 0 0 348.449 2.670 50 10 EFCARN Cc1ccc2c(c1)CCCN2S(=O)(=O)c1cccc2nonc21 ZINC000013330468 135700369 /nfs/dbraw/zinc/70/03/69/135700369.db2.gz CDHZSFBQAHTAHW-UHFFFAOYSA-N 0 0 329.381 2.673 50 10 EFCARN CC(=O)N1[C@@H](C(=O)N2CCC(C)CC2)CS[C@H]1c1ccccc1O ZINC000004699307 278074923 /nfs/dbraw/zinc/07/49/23/278074923.db2.gz SNTNITHXJPJVBP-QAPCUYQASA-N 0 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/nfs/dbraw/zinc/34/71/29/471347129.db2.gz SBDXNGGPJMILGR-HNNXBMFYSA-N 0 0 338.363 2.836 50 10 EFCARN CC(=O)N[C@H](c1ccc2c(c1)OCO2)c1ccc2cccnc2c1O ZINC000000444568 471361046 /nfs/dbraw/zinc/36/10/46/471361046.db2.gz OSGNNLHWJCMJJM-QGZVFWFLSA-N 0 0 336.347 2.895 50 10 EFCARN CN1C(=O)C(=Cc2ccc(-c3ccccc3)cc2)C(=O)N(C)C1=S ZINC000000451188 471361658 /nfs/dbraw/zinc/36/16/58/471361658.db2.gz XHSRNQLOCVIDIL-UHFFFAOYSA-N 0 0 336.416 2.952 50 10 EFCARN CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)SC1=S ZINC000001196558 471382017 /nfs/dbraw/zinc/38/20/17/471382017.db2.gz LEEYAJUFUGAUQO-WQLSENKSSA-N 0 0 339.438 2.934 50 10 EFCARN CCOC(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000001238544 471384048 /nfs/dbraw/zinc/38/40/48/471384048.db2.gz JPKZPFYOGVUTJG-XFFZJAGNSA-N 0 0 325.386 2.590 50 10 EFCARN COCCCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S ZINC000001817082 471399699 /nfs/dbraw/zinc/39/96/99/471399699.db2.gz GTJNTPVWIUEWDW-XFXZXTDPSA-N 0 0 338.410 2.833 50 10 EFCARN CCCOc1ccc2ccccc2c1C=C1C(=O)NC(=S)NC1=O ZINC000002087110 471401394 /nfs/dbraw/zinc/40/13/94/471401394.db2.gz DJJHHRLFGUEVLX-UHFFFAOYSA-N 0 0 340.404 2.543 50 10 EFCARN COc1ccc(N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)cc1 ZINC000002088706 471401603 /nfs/dbraw/zinc/40/16/03/471401603.db2.gz KXNWZNFQSFOVTP-HNNXBMFYSA-N 0 0 343.254 2.928 50 10 EFCARN CCOc1cc(/C=C2\SC(=S)N(CCOC)C2=O)ccc1O ZINC000002677656 471415959 /nfs/dbraw/zinc/41/59/59/471415959.db2.gz DVIKJDFWWBIODQ-LCYFTJDESA-N 0 0 339.438 2.639 50 10 EFCARN COCCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)SC1=S ZINC000002673062 471416291 /nfs/dbraw/zinc/41/62/91/471416291.db2.gz CYPCCQHTMDCTLA-LCYFTJDESA-N 0 0 339.438 2.551 50 10 EFCARN Cc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccnc3)C2=O)o1 ZINC000003270717 471439293 /nfs/dbraw/zinc/43/92/93/471439293.db2.gz PFWJVWYJEMPVMX-KPKJPENVSA-N 0 0 345.405 2.529 50 10 EFCARN COC(=O)CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S ZINC000005214875 471492510 /nfs/dbraw/zinc/49/25/10/471492510.db2.gz GSNVSWBARCVPCS-UXBLZVDNSA-N 0 0 327.814 2.714 50 10 EFCARN S=C(NCc1ccco1)N1CCc2cc3c(cc2C1)OCCCO3 ZINC000005349119 471500795 /nfs/dbraw/zinc/50/07/95/471500795.db2.gz WLDSYWKQBTXYDZ-UHFFFAOYSA-N 0 0 344.436 2.874 50 10 EFCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N[C@H]1CCCC[C@@H]1C ZINC000005347794 471501026 /nfs/dbraw/zinc/50/10/26/471501026.db2.gz LXWCFTZNOKRFKB-HZMBPMFUSA-N 0 0 345.395 2.750 50 10 EFCARN COc1cccc([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1O ZINC000005879310 471523943 /nfs/dbraw/zinc/52/39/43/471523943.db2.gz PUTSJLCZEYTBCK-HNNXBMFYSA-N 0 0 345.424 2.879 50 10 EFCARN C[C@@H]1CN(CN2C(=O)/C(=C/c3ccco3)SC2=S)C[C@H](C)O1 ZINC000015931358 471921008 /nfs/dbraw/zinc/92/10/08/471921008.db2.gz FMCGIARIWDEUSB-IMQPGDGPSA-N 0 0 338.454 2.548 50 10 EFCARN CCN(CC)c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000016671367 471947711 /nfs/dbraw/zinc/94/77/11/471947711.db2.gz QNUDEJRUCWPWBC-JXAWBTAJSA-N 0 0 335.407 2.994 50 10 EFCARN CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccccc1O)C2=O ZINC000019323625 471979948 /nfs/dbraw/zinc/97/99/48/471979948.db2.gz GDXGFGBYTHZOBN-UHFFFAOYSA-N 0 0 334.419 2.549 50 10 biogenic EFCARN Cc1ccc2nonc2c1S(=O)(=O)Nc1cc(F)ccc1F ZINC000032579218 472443129 /nfs/dbraw/zinc/44/31/29/472443129.db2.gz PSWNEUGVMPRIKE-UHFFFAOYSA-N 0 0 325.296 2.610 50 10 EFCARN CC(C)(C)OC(=O)N(CCO)Cc1cc(Br)ccc1O ZINC000047218847 472672582 /nfs/dbraw/zinc/67/25/82/472672582.db2.gz YFNZPSVBCBMUEW-UHFFFAOYSA-N 0 0 346.221 2.884 50 10 EFCARN COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(Br)c1 ZINC000521399253 478375268 /nfs/dbraw/zinc/37/52/68/478375268.db2.gz MWUWOEURAFSBEH-UHFFFAOYSA-N 0 0 341.157 2.677 50 10 EFCARN O=C(Nc1ccc(Cl)c(Cl)c1)NN1C(=O)CSC1=S ZINC000000984006 501066558 /nfs/dbraw/zinc/06/65/58/501066558.db2.gz MZCPLVJVEXRYAF-UHFFFAOYSA-N 0 0 336.225 2.890 50 10 EFCARN COc1ccc(N2CCN(C(=O)[C@@]3(C)CC3(Cl)Cl)CC2)cc1 ZINC000002088707 536687393 /nfs/dbraw/zinc/68/73/93/536687393.db2.gz KXNWZNFQSFOVTP-OAHLLOKOSA-N 0 0 343.254 2.928 50 10 EFCARN CCNC(=O)c1ccc2c(c1SC)C(=O)c1ccccc1C2=O ZINC000004581207 210226645 /nfs/dbraw/zinc/22/66/45/210226645.db2.gz DAUVISWIGJSALQ-UHFFFAOYSA-N 0 0 325.389 2.934 50 10 EFCARN CCC1=NN2C(=NC(=O)/C(=C/c3cc(OC)ccc3OC)C2=N)S1 ZINC000004510928 210209309 /nfs/dbraw/zinc/20/93/09/210209309.db2.gz XNQSSUNGGNBRLU-JRKKXKJCSA-N 0 0 344.396 2.733 50 10 EFCARN COc1ccc(N2N=C(C)C(=C(C)NCc3cccnc3)C2=O)cc1 ZINC000100422830 219099307 /nfs/dbraw/zinc/09/93/07/219099307.db2.gz PEDKISVNJTUPAE-AQTBWJFISA-N 0 0 336.395 2.877 50 10 EFCARN Cc1nn(C)c(C)c1/N=c1\scc(-c2ccc(O)c(O)c2)n1C ZINC000101719446 219159130 /nfs/dbraw/zinc/15/91/30/219159130.db2.gz GPNJIDMVNLLZOM-MSUUIHNZSA-N 0 0 330.413 2.748 50 10 EFCARN Cc1nonc1/N=N/N(Cc1ccccc1[N+](=O)[O-])c1nonc1C ZINC000004119321 210124812 /nfs/dbraw/zinc/12/48/12/210124812.db2.gz RRWAGHPIYOFOGM-XMHGGMMESA-N 0 0 344.291 2.683 50 10 EFCARN O=C(c1ccccc1)c1ccccc1NCN1C(=O)CSC1=O ZINC000004082507 210115411 /nfs/dbraw/zinc/11/54/11/210115411.db2.gz NXUFTJAQWHQUMN-UHFFFAOYSA-N 0 0 326.377 2.982 50 10 EFCARN CCCCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000004044266 210107925 /nfs/dbraw/zinc/10/79/25/210107925.db2.gz MJPVSLVWULGNSN-MRXNPFEDSA-N 0 0 347.484 2.889 50 10 EFCARN COC(=O)[C@@H](C)Oc1ccc2c(c1)oc(=O)c1cc(OC)ccc21 ZINC000004029267 210102539 /nfs/dbraw/zinc/10/25/39/210102539.db2.gz TVOLYGLBSCWAPW-SNVBAGLBSA-N 0 0 328.320 2.895 50 10 biogenic EFCARN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCO ZINC000003899628 210088187 /nfs/dbraw/zinc/08/81/87/210088187.db2.gz FYRBCYRKTUADBN-RVDMUPIBSA-N 0 0 344.440 2.655 50 10 EFCARN CCN(Cc1cc(C(C)(C)C)ccc1O)[C@H]1CCS(=O)(=O)C1 ZINC000067920245 215249521 /nfs/dbraw/zinc/24/95/21/215249521.db2.gz XRZYORUVKXHYNL-HNNXBMFYSA-N 0 0 325.474 2.699 50 10 EFCARN CCCOc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1 ZINC000001801479 209795687 /nfs/dbraw/zinc/79/56/87/209795687.db2.gz DUZDKGNDUHMDKK-NTCAYCPXSA-N 0 0 332.425 2.778 50 10 EFCARN N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2Sc3ccccc3N21 ZINC000004634006 283268996 /nfs/dbraw/zinc/26/89/96/283268996.db2.gz WAZZBWJZFXPQDM-RGJWTKAHSA-N 0 0 337.360 2.967 50 10 EFCARN Cc1ccc(C)c(CC(=O)NCc2ccc(N3CCOCC3)cc2)c1 ZINC000030758224 212708943 /nfs/dbraw/zinc/70/89/43/212708943.db2.gz MBZOHLPIISMQPB-UHFFFAOYSA-N 0 0 338.451 2.999 50 10 EFCARN O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000000063056 209396014 /nfs/dbraw/zinc/39/60/14/209396014.db2.gz CBSPOFZVCNWYHL-UHFFFAOYSA-N 0 0 343.320 2.609 50 10 EFCARN CCOC(=O)c1c2c(sc1NC(=O)CCC(=O)OC)CCCC2 ZINC000000055293 209392760 /nfs/dbraw/zinc/39/27/60/209392760.db2.gz SLKIILPFAUJMKW-UHFFFAOYSA-N 0 0 339.413 2.695 50 10 EFCARN COc1ccc(C2=NN(C=O)[C@H](c3ccccc3O)C2)cc1OC ZINC000226758835 242115393 /nfs/dbraw/zinc/11/53/93/242115393.db2.gz ZMSYTMHDXYBYHU-HNNXBMFYSA-N 0 0 326.352 2.717 50 10 EFCARN COc1ccc([C@H](c2cc3c(cc2O)OCO3)N2CCOCC2)cc1 ZINC000019909795 212082552 /nfs/dbraw/zinc/08/25/52/212082552.db2.gz KAHGBOHCJFKVGS-LJQANCHMSA-N 0 0 343.379 2.551 50 10 EFCARN Cc1ccccc1[C@@H]1CC(c2ccccc2O)=NN1S(C)(=O)=O ZINC000011692692 211234954 /nfs/dbraw/zinc/23/49/54/211234954.db2.gz VWEDLEFRMNARQW-INIZCTEOSA-N 0 0 330.409 2.811 50 10 EFCARN Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)Nc3ccc(O)cc3)cc12 ZINC000010274253 211159430 /nfs/dbraw/zinc/15/94/30/211159430.db2.gz MQNOBIWPFJCCAL-UHFFFAOYSA-N 0 0 344.392 2.651 50 10 EFCARN CC1(C)OC(=O)C(C=Nc2ccccc2Br)C(=O)O1 ZINC000010121486 211149585 /nfs/dbraw/zinc/14/95/85/211149585.db2.gz CZIDPABFUHRFGR-UHFFFAOYSA-N 0 0 326.146 2.581 50 10 EFCARN COc1cc2c(cc1OC)C[N@H+](Cc1cc([N+](=O)[O-])ccc1[O-])CC2 ZINC000004988197 210351330 /nfs/dbraw/zinc/35/13/30/210351330.db2.gz ZDDJLDSZWFYXBT-UHFFFAOYSA-N 0 0 344.367 2.876 50 10 EFCARN C[C@@H]1CCCN(c2ccc(CNC(=O)c3cc4ncccn4n3)cc2)C1 ZINC000097447058 219025647 /nfs/dbraw/zinc/02/56/47/219025647.db2.gz VZFGAPNBSGLSTD-OAHLLOKOSA-N 0 0 349.438 2.896 50 10 EFCARN O=C1N=C(Nc2cccnc2)SC1=Cc1ccc2c(c1)OCO2 ZINC000004811783 210283343 /nfs/dbraw/zinc/28/33/43/210283343.db2.gz TWLLNKHRJAYPOS-VGOFMYFVSA-N 0 0 325.349 2.893 50 10 EFCARN CCN1c2ccc([N+](=O)[O-])cc2/C(=C2\C(=O)Nc3ccccc32)C1=O ZINC000005059649 276254579 /nfs/dbraw/zinc/25/45/79/276254579.db2.gz FSOFFNVQXMZCMS-FOCLMDBBSA-N 0 0 335.319 2.824 50 10 EFCARN COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1OC ZINC000000087827 295115234 /nfs/dbraw/zinc/11/52/34/295115234.db2.gz MRWXAAZUUUOVHP-UHFFFAOYSA-N 0 0 332.352 2.848 50 10 EFCARN COc1ccc(N2CCN(c3nc(CO)cs3)CC2(C)C)cc1 ZINC000096163856 473321318 /nfs/dbraw/zinc/32/13/18/473321318.db2.gz FHTPZPKCTNDSHT-UHFFFAOYSA-N 0 0 333.457 2.749 50 10 EFCARN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccccc1 ZINC000000112870 471325070 /nfs/dbraw/zinc/32/50/70/471325070.db2.gz OUIQHYVMHDRYKU-DFSFMLJYSA-N 0 0 327.380 2.538 50 10 EFCARN COc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1O ZINC000000187779 471332361 /nfs/dbraw/zinc/33/23/61/471332361.db2.gz LRKSOBWINIVCJU-HOCLYGCPSA-N 0 0 338.363 2.570 50 10 EFCARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1 ZINC000000277493 471342299 /nfs/dbraw/zinc/34/22/99/471342299.db2.gz SMXWVAPRVGSXKM-DHDCSXOGSA-N 0 0 344.367 2.923 50 10 EFCARN CCOC(=O)c1cc(NS(=O)(=O)c2ccccc2C)ccc1O ZINC000000365554 471352066 /nfs/dbraw/zinc/35/20/66/471352066.db2.gz QGCTVRYSBWWPIN-UHFFFAOYSA-N 0 0 335.381 2.678 50 10 EFCARN COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=O)N(C)C1=O ZINC000001011557 471378531 /nfs/dbraw/zinc/37/85/31/471378531.db2.gz XXLXNBVPIJNYMH-DHDCSXOGSA-N 0 0 348.424 2.970 50 10 EFCARN O=C1/C(=C\c2ccc3c(c2)OCO3)SC(=S)N1C[C@@H]1CCCO1 ZINC000001188037 471382186 /nfs/dbraw/zinc/38/21/86/471382186.db2.gz ZRZKNKDDQWCPRX-NGPAHMQLSA-N 0 0 349.433 2.796 50 10 EFCARN COc1cc(/C=C2\SC(=S)N(C)C2=O)cc(OC)c1OC ZINC000001452326 471391718 /nfs/dbraw/zinc/39/17/18/471391718.db2.gz MSXFPIJOPOWPNA-XFFZJAGNSA-N 0 0 325.411 2.543 50 10 EFCARN COc1ccc(N2CCN(C(=S)c3ccccc3O)CC2)cc1 ZINC000001443324 471392320 /nfs/dbraw/zinc/39/23/20/471392320.db2.gz WJGZZZKUJZOTGH-UHFFFAOYSA-N 0 0 328.437 2.899 50 10 EFCARN Cn1c2ccccc2c2ncn(CCc3ccc(O)c(O)c3)c(=O)c21 ZINC000002138695 471403162 /nfs/dbraw/zinc/40/31/62/471403162.db2.gz DWIZFBXSXXSPNI-UHFFFAOYSA-N 0 0 335.363 2.542 50 10 biogenic EFCARN COCCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S ZINC000002384533 471406474 /nfs/dbraw/zinc/40/64/74/471406474.db2.gz HHAVABHIDWBLEB-ZROIWOOFSA-N 0 0 333.434 2.853 50 10 EFCARN COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1Cl ZINC000002865966 471425511 /nfs/dbraw/zinc/42/55/11/471425511.db2.gz RVFVLNWIWAOPHI-UHFFFAOYSA-N 0 0 341.772 2.878 50 10 EFCARN COc1ccc2[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2c1 ZINC000002876279 471426714 /nfs/dbraw/zinc/42/67/14/471426714.db2.gz APROZIDTZCKCHQ-UHFFFAOYSA-N 0 0 330.365 2.958 50 10 EFCARN CC1(C)OC(=O)C(C=Nc2ccc(Br)cc2)C(=O)O1 ZINC000003846652 471454957 /nfs/dbraw/zinc/45/49/57/471454957.db2.gz FPDIFKRDHUXNFJ-UHFFFAOYSA-N 0 0 326.146 2.581 50 10 EFCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N[C@@H]1CCCC[C@H]1C ZINC000005347796 471500867 /nfs/dbraw/zinc/50/08/67/471500867.db2.gz LXWCFTZNOKRFKB-QMTHXVAHSA-N 0 0 345.395 2.750 50 10 EFCARN O=C1NC(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000005422913 471504850 /nfs/dbraw/zinc/50/48/50/471504850.db2.gz IMLIOWVVMSTPBZ-WQLSENKSSA-N 0 0 335.410 2.684 50 10 EFCARN O=C1NC(=S)S/C1=C/c1cccc(I)c1 ZINC000006511686 471548215 /nfs/dbraw/zinc/54/82/15/471548215.db2.gz KYOFFVFQSNLERJ-VMPITWQZSA-N 0 0 347.202 2.780 50 10 EFCARN COc1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)c(OC)c1 ZINC000006701271 471561289 /nfs/dbraw/zinc/56/12/89/471561289.db2.gz QVEVHQCZVPQXSZ-RBUKOAKNSA-N 0 0 345.395 2.607 50 10 EFCARN COc1ccc(N2CCOCC2)c(NC(=O)c2ccccc2OC)c1 ZINC000012651390 471788012 /nfs/dbraw/zinc/78/80/12/471788012.db2.gz BQDYMAUAOYJQPJ-UHFFFAOYSA-N 0 0 342.395 2.793 50 10 EFCARN COc1cc(Br)c(O)c(C=C2SC(=S)NC2=O)c1 ZINC000013563162 471832590 /nfs/dbraw/zinc/83/25/90/471832590.db2.gz NEHKSLXTGXFCJD-BAQGIRSFSA-N 0 0 346.227 2.652 50 10 EFCARN O=C1NN(c2ccccc2)C(=O)C1=Cc1c[nH]nc1-c1ccccc1 ZINC000015799611 471917643 /nfs/dbraw/zinc/91/76/43/471917643.db2.gz HVESFWCWMXTPTJ-WJDWOHSUSA-N 0 0 330.347 2.538 50 10 EFCARN CCN1C(=O)/C(=C\N2CCN(c3ccccc3)CC2)SC1=S ZINC000018060276 471968012 /nfs/dbraw/zinc/96/80/12/471968012.db2.gz CJPSKIOUQFGRPD-WYMLVPIESA-N 0 0 333.482 2.530 50 10 EFCARN CCOC(=O)CCN1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000027530567 472179741 /nfs/dbraw/zinc/17/97/41/472179741.db2.gz XLWLFSSCZYJCSA-FMIVXFBMSA-N 0 0 339.413 2.980 50 10 EFCARN CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CCC(=O)N3)CC1 ZINC000526059753 478402140 /nfs/dbraw/zinc/40/21/40/478402140.db2.gz ITGADVJFBTZKOJ-UHFFFAOYSA-N 0 0 331.416 2.628 50 10 EFCARN CCOC(=O)[C@H]1N(c2ccc(OC)cc2)CC[C@]1(O)c1ccccc1 ZINC000601200740 478719783 /nfs/dbraw/zinc/71/97/83/478719783.db2.gz MQTBGFUJFJGVMF-QUCCMNQESA-N 0 0 341.407 2.725 50 10 EFCARN Cc1cc(C(=O)NCCSc2nc[nH]n2)c(C)n1-c1ccccc1 ZINC000828145202 1267619376 /nfs/dbraw/zinc/61/93/76/1267619376.db2.gz MDCPVTVSYIQKER-UHFFFAOYSA-N 0 0 341.440 2.734 50 10 EFCARN Cc1c(C)c2cc(Cl)c([O-])c(CN3CC[NH+](C)CC3)c2oc1=O ZINC000020266993 202036486 /nfs/dbraw/zinc/03/64/86/202036486.db2.gz JUJFKRVAWMOIQY-UHFFFAOYSA-N 0 0 336.819 2.516 50 10 EFCARN N=C1/C(=C\c2cccs2)C(=O)N=C2SC(c3ccncc3)=NN21 ZINC000005396370 283269769 /nfs/dbraw/zinc/26/97/69/283269769.db2.gz DCFVOKSKJGZRFW-AHCHECIRSA-N 0 0 339.405 2.811 50 10 EFCARN O=C(C[C@H]1SC(=S)NC1=O)Nc1cccc(Cl)c1Cl ZINC000034926786 213001468 /nfs/dbraw/zinc/00/14/68/213001468.db2.gz SOWUHTJPUNGRDX-SSDOTTSWSA-N 0 0 335.237 2.839 50 10 EFCARN COc1cc(Cl)c(C)cc1NC(=O)C[C@H]1SC(=S)NC1=O ZINC000034926818 202281642 /nfs/dbraw/zinc/28/16/42/202281642.db2.gz GJCSAJZBSXTSNV-SNVBAGLBSA-N 0 0 344.845 2.502 50 10 EFCARN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccccc1[N+](=O)[O-] ZINC000000450501 283741288 /nfs/dbraw/zinc/74/12/88/283741288.db2.gz TUTLKAWNSPCEPF-LCYFTJDESA-N 0 0 330.340 2.676 50 10 EFCARN CCc1ccc(CC(=O)NCc2ccc(N3CCOCC3)cc2)cc1 ZINC000071754917 203107757 /nfs/dbraw/zinc/10/77/57/203107757.db2.gz KWQGOQBFYWHIJM-UHFFFAOYSA-N 0 0 338.451 2.945 50 10 EFCARN CC[NH+]1CCN(Cc2c([O-])c(Cl)cc3c(C)cc(=O)oc32)CC1 ZINC000019791730 212067981 /nfs/dbraw/zinc/06/79/81/212067981.db2.gz AOPMQYFRYJEINB-UHFFFAOYSA-N 0 0 336.819 2.598 50 10 biogenic EFCARN Cc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1O ZINC000000196838 205421425 /nfs/dbraw/zinc/42/14/25/205421425.db2.gz YJPDYCCHDVBIGX-QGZVFWFLSA-N 0 0 337.379 2.967 50 10 EFCARN COc1ccc(CC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000003547552 135660806 /nfs/dbraw/zinc/66/08/06/135660806.db2.gz LSUVDZOJTXCMLN-UHFFFAOYSA-N 0 0 340.423 2.595 50 10 EFCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccc4c(c3)OCO4)C2=N)S1 ZINC000005007237 275871969 /nfs/dbraw/zinc/87/19/69/275871969.db2.gz DJSMYIGYDPUCPF-SPHOJFBGSA-N 0 0 342.380 2.690 50 10 EFCARN CN(C)c1ccc(/C=C2/SC(=N)NC2=O)cc1Br ZINC000005586484 276881425 /nfs/dbraw/zinc/88/14/25/276881425.db2.gz AQEQOZZIYBRAIS-UXBLZVDNSA-N 0 0 326.219 2.654 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3cccs3)CC2)c([N+](=O)[O-])c1 ZINC000004748580 277908907 /nfs/dbraw/zinc/90/89/07/277908907.db2.gz KLFWBBXBVSAJDN-UHFFFAOYSA-N 0 0 347.396 2.627 50 10 EFCARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(C)cc1 ZINC000014010499 279530168 /nfs/dbraw/zinc/53/01/68/279530168.db2.gz KOKZXIDYOAQKJV-VBKFSLOCSA-N 0 0 329.396 2.704 50 10 EFCARN CC1=NC(=S)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCC(C)C ZINC000000235745 281657615 /nfs/dbraw/zinc/65/76/15/281657615.db2.gz VPTJEFRWTUPUIV-INIZCTEOSA-N 0 0 347.484 2.745 50 10 EFCARN COc1cc2c(cc1OC)[C@@H](c1cc([N+](=O)[O-])ccc1[O-])[NH2+]CC2 ZINC000005003189 295041564 /nfs/dbraw/zinc/04/15/64/295041564.db2.gz AOYBGADSRWIDOE-KRWDZBQOSA-N 0 0 330.340 2.553 50 10 EFCARN COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000000113259 471325261 /nfs/dbraw/zinc/32/52/61/471325261.db2.gz ZUXQHTYZVUYONY-YBEGLDIGSA-N 0 0 339.347 2.858 50 10 EFCARN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(O)ccc2ccccc21 ZINC000000230015 471339262 /nfs/dbraw/zinc/33/92/62/471339262.db2.gz CWGSCFDKBBQUHY-INIZCTEOSA-N 0 0 326.352 2.736 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3cccc(OC)c3)CC2)cc1 ZINC000000318922 471347807 /nfs/dbraw/zinc/34/78/07/471347807.db2.gz KUGHFIIEXZLHNC-UHFFFAOYSA-N 0 0 326.396 2.666 50 10 EFCARN C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc2nsnc21 ZINC000000378508 471353173 /nfs/dbraw/zinc/35/31/73/471353173.db2.gz CVIUMGCPNZDTIU-JTQLQIEISA-N 0 0 331.422 2.831 50 10 EFCARN CCc1ccc(/C=C2\SC(N3CCN(CC)CC3)=NC2=O)cc1 ZINC000000550845 471370443 /nfs/dbraw/zinc/37/04/43/471370443.db2.gz GGZHLWZFMSMYNU-SSZFMOIBSA-N 0 0 329.469 2.857 50 10 EFCARN CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O ZINC000000981850 471378954 /nfs/dbraw/zinc/37/89/54/471378954.db2.gz INDDLKMOXVTJBT-PTNGSMBKSA-N 0 0 332.425 2.888 50 10 EFCARN O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)NC1CCCC1 ZINC000001168510 471381970 /nfs/dbraw/zinc/38/19/70/471381970.db2.gz FDRSPBRXRZCLOM-UVTDQMKNSA-N 0 0 346.477 2.947 50 10 EFCARN O=[N+]([O-])c1cnn(Cc2nc(-c3ccc(-n4cccc4)cc3)no2)c1 ZINC000001426788 471391049 /nfs/dbraw/zinc/39/10/49/471391049.db2.gz URSQNINKRMQIAE-UHFFFAOYSA-N 0 0 336.311 2.680 50 10 EFCARN O=C(NN1C(=O)CSC1=S)C(c1ccccc1)c1ccccc1 ZINC000001465606 471392021 /nfs/dbraw/zinc/39/20/21/471392021.db2.gz ZUOSJEINFGLFBA-UHFFFAOYSA-N 0 0 342.445 2.710 50 10 EFCARN COCCN1C(=O)/C(=C\c2ccc(SC)cc2)C(C(=O)OC)=C1C ZINC000002305293 471405781 /nfs/dbraw/zinc/40/57/81/471405781.db2.gz IJHCWRHXGLOSAT-PTNGSMBKSA-N 0 0 347.436 2.728 50 10 EFCARN Cn1cc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)cn1 ZINC000002787149 471421751 /nfs/dbraw/zinc/42/17/51/471421751.db2.gz YDDIKTFXZUHITC-NTEUORMPSA-N 0 0 329.450 2.864 50 10 EFCARN CC[C@@H]1SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000003615834 471453548 /nfs/dbraw/zinc/45/35/48/471453548.db2.gz QWHCKXMMUNILEB-ZDUSSCGKSA-N 0 0 325.455 2.885 50 10 EFCARN CCN1c2ccccc2/C(=C/c2nc3ccccc3c(=O)n2C)C1=O ZINC000003901125 471456719 /nfs/dbraw/zinc/45/67/19/471456719.db2.gz DUNUMPOMPGSHEJ-QINSGFPZSA-N 0 0 331.375 2.841 50 10 EFCARN COc1cc([N+](=O)[O-])cc(C[NH+]2CCN(c3ccccc3)CC2)c1[O-] ZINC000004639247 471471246 /nfs/dbraw/zinc/47/12/46/471471246.db2.gz PZBWPTNFLDEZBD-UHFFFAOYSA-N 0 0 343.383 2.631 50 10 EFCARN CCOC(=O)CCN1C(=O)/C(=C\c2cccs2)SC1=S ZINC000004805935 471474838 /nfs/dbraw/zinc/47/48/38/471474838.db2.gz UHWWCKXTUHQBLO-CSKARUKUSA-N 0 0 327.452 2.903 50 10 EFCARN COCCNC(C)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000004999677 471483065 /nfs/dbraw/zinc/48/30/65/471483065.db2.gz KKFABVDPNRXEDD-SDXDJHTJSA-N 0 0 335.407 2.948 50 10 EFCARN Cc1cccc([C@@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1O ZINC000005029516 471484155 /nfs/dbraw/zinc/48/41/55/471484155.db2.gz GLDBKXQJVBLMMN-HNNXBMFYSA-N 0 0 329.425 2.604 50 10 EFCARN Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccs1 ZINC000005100673 471487011 /nfs/dbraw/zinc/48/70/11/471487011.db2.gz KHIHWRMWIVRDBH-UHFFFAOYSA-N 0 0 347.421 2.930 50 10 EFCARN Cc1c2ccc(O)c(O)c2oc(=O)c1CC(=O)N[C@@H]1CCCC[C@@H]1C ZINC000005347792 471500940 /nfs/dbraw/zinc/50/09/40/471500940.db2.gz LXWCFTZNOKRFKB-IINYFYTJSA-N 0 0 345.395 2.750 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3cccc(N(C)C)c3)CC2)cc1 ZINC000005392540 471503134 /nfs/dbraw/zinc/50/31/34/471503134.db2.gz QWCKYZWQWCVINK-UHFFFAOYSA-N 0 0 339.439 2.724 50 10 EFCARN 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COC(=O)C1=CN(c2ccccc2)c2ccc(F)cc2S1(=O)=O ZINC000064979220 472890013 /nfs/dbraw/zinc/89/00/13/472890013.db2.gz CKMABUNPPRWYSX-UHFFFAOYSA-N 0 0 333.340 2.766 50 10 EFCARN COc1ccc(C(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000037134006 536684264 /nfs/dbraw/zinc/68/42/64/536684264.db2.gz VQMHZULUZLLJMZ-UHFFFAOYSA-N 0 0 340.423 2.709 50 10 EFCARN COc1ccc(N2CCOCC2)c(NC(=O)c2ccccc2F)c1 ZINC000006715981 536705997 /nfs/dbraw/zinc/70/59/97/536705997.db2.gz VUCLUTAXKHKNGE-UHFFFAOYSA-N 0 0 330.359 2.923 50 10 EFCARN O=C1N=C(Nc2cccnc2)SC1=Cc1ccc2c(c1)OCO2 ZINC000000510109 1304007991 /nfs/dbraw/zinc/00/79/91/1304007991.db2.gz TWLLNKHRJAYPOS-AUWJEWJLSA-N 0 0 325.349 2.893 50 10 EFCARN O=C1c2ccccc2C(=O)C1(CO)c1ccc(Br)cc1 ZINC000022017884 713559504 /nfs/dbraw/zinc/55/95/04/713559504.db2.gz CWLVAKDSHOSRJF-UHFFFAOYSA-N 0 0 331.165 2.758 50 10 EFCARN CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)C2=N)S1 ZINC000005093107 718042644 /nfs/dbraw/zinc/04/26/44/718042644.db2.gz JPMNFFAQFOGUGM-RQWODAFVSA-N 0 0 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/nfs/dbraw/zinc/28/51/03/241285103.db2.gz OCABLKQAZCNYQQ-UHFFFAOYSA-N 0 0 327.336 2.795 50 10 biogenic EFCARN COc1ccc(-n2c(C)cc(C(=O)CN3CCOCC3)c2C)cc1 ZINC000019902726 212081628 /nfs/dbraw/zinc/08/16/28/212081628.db2.gz BWUSLCGBOIOOIT-UHFFFAOYSA-N 0 0 328.412 2.618 50 10 EFCARN CCc1ccc(OCC(=O)c2ccc([O-])c(C[NH+](C)C)c2O)cc1 ZINC000019867822 212077280 /nfs/dbraw/zinc/07/72/80/212077280.db2.gz IHEGQIIWPSGKLO-UHFFFAOYSA-N 0 0 329.396 2.984 50 10 EFCARN CCCOc1ccccc1/C=C1\SC(N2CCOCC2)=NC1=O ZINC000012437154 211381704 /nfs/dbraw/zinc/38/17/04/211381704.db2.gz DGAKFWOZFOZGSJ-QINSGFPZSA-N 0 0 332.425 2.778 50 10 EFCARN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000008974249 211023582 /nfs/dbraw/zinc/02/35/82/211023582.db2.gz IVYQPPOPPMLMIT-MRXNPFEDSA-N 0 0 347.484 2.889 50 10 EFCARN O=C1NC(=S)N(C2CCCCC2)C(=O)C1=CC=Cc1ccco1 ZINC000002279977 296359254 /nfs/dbraw/zinc/35/92/54/296359254.db2.gz CIQCFFLSRVUSAB-QXAPVUDZSA-N 0 0 330.409 2.795 50 10 EFCARN O=C(NN1C(=O)/C(=C\c2ccccn2)SC1=S)c1ccccc1 ZINC000004834571 210292540 /nfs/dbraw/zinc/29/25/40/210292540.db2.gz RCDYCLSAJKNVEM-JLHYYAGUSA-N 0 0 341.417 2.628 50 10 EFCARN C[C@H](NC(=O)c1cnc2c(F)cccc2c1O)c1ccccc1O ZINC000097492467 219029714 /nfs/dbraw/zinc/02/97/14/219029714.db2.gz XWKADFLSKOJLEZ-JTQLQIEISA-N 0 0 326.327 2.864 50 10 EFCARN CN(C)c1ccc([C@H]2CC(c3ccc(F)cc3)=Nc3nnnn32)cc1 ZINC000100817337 276885112 /nfs/dbraw/zinc/88/51/12/276885112.db2.gz BWYWNHHRDLEPBR-QGZVFWFLSA-N 0 0 336.374 2.934 50 10 EFCARN CC(=O)NC1=NC(=O)/C(=C/c2ccc(Br)cc2)S1 ZINC000016138764 277023684 /nfs/dbraw/zinc/02/36/84/277023684.db2.gz AXAFTXDPGOIXOL-POHAHGRESA-N 0 0 325.187 2.556 50 10 EFCARN CC1CCN(c2ccc(/C=C3\SC(=N)NC3=O)cc2[N+](=O)[O-])CC1 ZINC000004117237 278551529 /nfs/dbraw/zinc/55/15/29/278551529.db2.gz BAQNZHAEYRBBCQ-ZROIWOOFSA-N 0 0 346.412 2.970 50 10 EFCARN COc1cc(C)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1C(C)C ZINC000000451058 294948536 /nfs/dbraw/zinc/94/85/36/294948536.db2.gz KPLRCDBMBJQXCR-UHFFFAOYSA-N 0 0 346.452 2.726 50 10 EFCARN N=C1/C(=C/c2ccc(O)cc2)C(=O)N=C2SC(C(F)(F)F)=NN21 ZINC000013939883 295023555 /nfs/dbraw/zinc/02/35/55/295023555.db2.gz YSYOUYKOGRQXMB-PVQOWZLTSA-N 0 0 340.286 2.574 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3snnc3C)CC2(C)C)cc1 ZINC000082115571 473290456 /nfs/dbraw/zinc/29/04/56/473290456.db2.gz BGTSFKVNWONXKW-UHFFFAOYSA-N 0 0 346.456 2.596 50 10 EFCARN COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000000085071 471320273 /nfs/dbraw/zinc/32/02/73/471320273.db2.gz NOLWBILJPHINMD-ZROIWOOFSA-N 0 0 330.340 2.676 50 10 EFCARN COC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cccc(OC)c1O ZINC000000113225 471325693 /nfs/dbraw/zinc/32/56/93/471325693.db2.gz XDEVDXHBOJOUHP-ZROIWOOFSA-N 0 0 345.395 2.729 50 10 EFCARN Cc1ccccc1NC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1O ZINC000000196834 471333628 /nfs/dbraw/zinc/33/36/28/471333628.db2.gz YJPDYCCHDVBIGX-KRWDZBQOSA-N 0 0 337.379 2.967 50 10 EFCARN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCC2)cc1 ZINC000000361581 471350547 /nfs/dbraw/zinc/35/05/47/471350547.db2.gz DYHMFJQMNDGTHW-JXAWBTAJSA-N 0 0 333.391 2.748 50 10 EFCARN COc1ccc(N2CCN(S(=O)(=O)c3cccc(C)c3)CC2)cc1 ZINC000000387128 471354022 /nfs/dbraw/zinc/35/40/22/471354022.db2.gz YLESHYVQEVTISV-UHFFFAOYSA-N 0 0 346.452 2.515 50 10 EFCARN Cc1ccc2[nH]c3c(ncn(CCc4ccc(O)c(O)c4)c3=O)c2c1 ZINC000000526288 471368192 /nfs/dbraw/zinc/36/81/92/471368192.db2.gz GFQKSEFHXOKUSM-UHFFFAOYSA-N 0 0 335.363 2.840 50 10 biogenic EFCARN COc1ccc(C2=NN[C@@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 ZINC000000535368 471369233 /nfs/dbraw/zinc/36/92/33/471369233.db2.gz JFONVXFESFZSJC-CQSZACIVSA-N 0 0 328.368 2.857 50 10 EFCARN Nc1ccc(N2CCN(c3c(F)c(F)nc(F)c3F)CC2)cc1 ZINC000000552925 471370318 /nfs/dbraw/zinc/37/03/18/471370318.db2.gz VDXYEUYQWZCVFK-UHFFFAOYSA-N 0 0 326.297 2.547 50 10 EFCARN CC(C)COC(=O)CN1C(=O)/C(=C/c2ccco2)SC1=S ZINC000001239039 471383946 /nfs/dbraw/zinc/38/39/46/471383946.db2.gz CRBLBVRFODNJGS-WDZFZDKYSA-N 0 0 325.411 2.680 50 10 EFCARN CCN1C(=O)/C(=C/c2coc3ccc(O)cc3c2=O)SC1=S ZINC000002440048 471408570 /nfs/dbraw/zinc/40/85/70/471408570.db2.gz CIRKPNSHFIYZDU-XGICHPGQSA-N 0 0 333.390 2.720 50 10 EFCARN COCCN1C(=O)/C(=C\c2ccc3c(c2)C[C@@H](C)O3)SC1=S ZINC000002431117 471408797 /nfs/dbraw/zinc/40/87/97/471408797.db2.gz QJBDFHBMPDYHAD-GMROUXNLSA-N 0 0 335.450 2.858 50 10 EFCARN CC(C)=C1SC(N2CCN(c3ccccc3[N+](=O)[O-])CC2)=NC1=O ZINC000004191504 471461602 /nfs/dbraw/zinc/46/16/02/471461602.db2.gz JSWZPDYPSCDWFN-UHFFFAOYSA-N 0 0 346.412 2.640 50 10 EFCARN COc1cccc([C@H]2Nc3sc4c(c3C(=O)N2)CCN(C)C4)c1O ZINC000005879311 471524026 /nfs/dbraw/zinc/52/40/26/471524026.db2.gz PUTSJLCZEYTBCK-OAHLLOKOSA-N 0 0 345.424 2.879 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3ccc4nccnc4c3)CC2)cc1 ZINC000008845932 471706388 /nfs/dbraw/zinc/70/63/88/471706388.db2.gz WLTIWDUPWDGYKE-UHFFFAOYSA-N 0 0 348.406 2.601 50 10 EFCARN Cc1ccccc1OCC(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000010113272 471728414 /nfs/dbraw/zinc/72/84/14/471728414.db2.gz CPYRDQKMLDMQTO-UHFFFAOYSA-N 0 0 340.423 2.527 50 10 EFCARN COc1ccc(/C=C2\SC(N3C[C@@H](C)O[C@@H](C)C3)=NC2=O)cc1 ZINC000013424016 471828390 /nfs/dbraw/zinc/82/83/90/471828390.db2.gz GULVJNCDTBRYTP-NCXWJRGFSA-N 0 0 332.425 2.775 50 10 EFCARN COc1ccc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)cc1 ZINC000013649191 471836197 /nfs/dbraw/zinc/83/61/97/471836197.db2.gz GSGVMFBYGDQNJE-UHFFFAOYSA-N 0 0 346.452 2.774 50 10 EFCARN COc1ccccc1/C=C1\SC(N2C[C@@H](C)O[C@@H](C)C2)=NC1=O ZINC000013765423 471842256 /nfs/dbraw/zinc/84/22/56/471842256.db2.gz WQZMBIHFPSSTOE-NCXWJRGFSA-N 0 0 332.425 2.775 50 10 EFCARN CC1=NN(c2cccc(C)c2)C(=O)C1=CNc1ccc2[nH]c(=O)[nH]c2c1 ZINC000015974283 471922509 /nfs/dbraw/zinc/92/25/09/471922509.db2.gz HJLASCSOTBGJGV-GDNBJRDFSA-N 0 0 347.378 2.883 50 10 EFCARN C[C@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1cccc2nonc21 ZINC000017072238 471956333 /nfs/dbraw/zinc/95/63/33/471956333.db2.gz ZYHLSZFZESQFHO-JTQLQIEISA-N 0 0 347.371 2.892 50 10 EFCARN Cn1cccc1C=C1C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O ZINC000017147493 471958075 /nfs/dbraw/zinc/95/80/75/471958075.db2.gz LBIKHEQYPNHVFY-ZROIWOOFSA-N 0 0 343.383 2.831 50 10 EFCARN Cc1cc(CN(C)C2CCN(c3ccc4c(c3)OCO4)CC2)no1 ZINC000584893144 479274638 /nfs/dbraw/zinc/27/46/38/479274638.db2.gz GLNJXHACIGHOPK-UHFFFAOYSA-N 0 0 329.400 2.813 50 10 EFCARN COc1ccc(N2CCN(CC(=O)Nc3ccccc3C)CC2)cc1 ZINC000055562694 536695436 /nfs/dbraw/zinc/69/54/36/536695436.db2.gz SJTHNMWUGKJNCV-UHFFFAOYSA-N 0 0 339.439 2.764 50 10 EFCARN Cc1c(CCNC(=O)[C@H]2CC(C)=NO2)c2cccc3c2n1CCC3 ZINC000827791869 1267485396 /nfs/dbraw/zinc/48/53/96/1267485396.db2.gz AEAIKBSRLFPMED-QGZVFWFLSA-N 0 0 325.412 2.719 50 10 EFCARN CC[C@@H](C)N1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S ZINC000000316117 1303040038 /nfs/dbraw/zinc/04/00/38/1303040038.db2.gz GIMVWDZKPLKMMM-SEEODLKFSA-N 0 0 327.409 2.593 50 10 EFCARN CC[C@H](C)N1C(=O)/C(=C/c2c[nH]c3ccccc23)C(=O)NC1=S ZINC000000316119 1303040094 /nfs/dbraw/zinc/04/00/94/1303040094.db2.gz GIMVWDZKPLKMMM-XNFYSYIQSA-N 0 0 327.409 2.593 50 10 EFCARN Cc1cccc(/N=c2\scc(-c3ccc(O)c(O)c3O)n2C)n1 ZINC000101723487 219159119 /nfs/dbraw/zinc/15/91/19/219159119.db2.gz KNCFWYNFIHGFRE-VLGSPTGOSA-N 0 0 329.381 2.806 50 10 EFCARN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(N(C)C)cc2)NC(=O)N1C ZINC000003878088 210082049 /nfs/dbraw/zinc/08/20/49/210082049.db2.gz JKWJJJPFDNIHAX-MRXNPFEDSA-N 0 0 331.416 2.674 50 10 EFCARN COc1cc2c(cc1OC)CN(C(=S)NCc1ccco1)CC2 ZINC000002205194 209831061 /nfs/dbraw/zinc/83/10/61/209831061.db2.gz AZOJKUONDFSDLP-UHFFFAOYSA-N 0 0 332.425 2.730 50 10 EFCARN CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O ZINC000000981304 209697987 /nfs/dbraw/zinc/69/79/87/209697987.db2.gz BBZIRHNYGULORJ-HKLRHMNMSA-N 0 0 348.424 2.741 50 10 EFCARN O=C(C[C@@H]1SC(=S)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000034926765 213001037 /nfs/dbraw/zinc/00/10/37/213001037.db2.gz GKLPIYMUAQEEEN-QMMMGPOBSA-N 0 0 334.344 2.551 50 10 EFCARN CCCCOc1ccc(NC(=O)C[C@@H]2SC(=S)NC2=O)cc1 ZINC000034926867 213001592 /nfs/dbraw/zinc/00/15/92/213001592.db2.gz ZORGTFRIXXRZOB-LBPRGKRZSA-N 0 0 338.454 2.711 50 10 EFCARN CC(C)(O)CCc1cccc(C(=O)NCc2ccc(O)cc2O)c1 ZINC000072447208 216237434 /nfs/dbraw/zinc/23/74/34/216237434.db2.gz YOVRCTVUPSCXDH-UHFFFAOYSA-N 0 0 329.396 2.731 50 10 EFCARN COc1ccc(N2CCN(C(=O)CCc3ccncc3)[C@H](C)C2)cc1 ZINC000072474663 216252021 /nfs/dbraw/zinc/25/20/21/216252021.db2.gz CYLKPIHOZBEXIA-MRXNPFEDSA-N 0 0 339.439 2.760 50 10 EFCARN CCOc1cc(/C=C2/C(=N)N3N=C(CC)SC3=NC2=O)ccc1O ZINC000020023592 212094699 /nfs/dbraw/zinc/09/46/99/212094699.db2.gz VXPKADJDBIUHBH-YNRPYRRHSA-N 0 0 344.396 2.820 50 10 EFCARN O=C1c2cccc(N3CCOCC3)c2C(=O)c2cccc(Cl)c21 ZINC000004140696 285017458 /nfs/dbraw/zinc/01/74/58/285017458.db2.gz FYEIISBXUVORPE-UHFFFAOYSA-N 0 0 327.767 2.952 50 10 EFCARN COc1cccc(C2=NN(S(C)(=O)=O)[C@H](c3ccccc3O)C2)c1 ZINC000004942344 210334460 /nfs/dbraw/zinc/33/44/60/210334460.db2.gz TYIRLXPJSSQDHI-INIZCTEOSA-N 0 0 346.408 2.512 50 10 EFCARN CCOC(=O)N1CCN(Cc2cc(-c3ccccn3)ccc2O)CC1 ZINC000299793000 258098255 /nfs/dbraw/zinc/09/82/55/258098255.db2.gz HMUSOGVOHQCPMP-UHFFFAOYSA-N 0 0 341.411 2.728 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)cc1 ZINC000006701720 135675320 /nfs/dbraw/zinc/67/53/20/135675320.db2.gz MDIXYFCKGSIXAT-UHFFFAOYSA-N 0 0 339.439 2.724 50 10 EFCARN CCOc1cc(N=Nc2c[nH]c(=O)[nH]c2=O)c2ccccc2c1N ZINC000071767000 544459570 /nfs/dbraw/zinc/45/95/70/544459570.db2.gz MSQSKIVJQCIVAN-QZQOTICOSA-N 0 0 325.328 2.613 50 10 EFCARN CC1(C)OC(=O)C(=CN=c2[nH]c3c(cc(F)cc3F)s2)C(=O)O1 ZINC000013999641 276154864 /nfs/dbraw/zinc/15/48/64/276154864.db2.gz JDQRVCIPZQSUIV-UHFFFAOYSA-N 0 0 340.307 2.706 50 10 EFCARN CN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(O)c(O)c2)N3)C1 ZINC000004981632 277187354 /nfs/dbraw/zinc/18/73/54/277187354.db2.gz YZWWUKWPGWEOOB-AWEZNQCLSA-N 0 0 331.397 2.576 50 10 EFCARN CC(=O)N1[C@H](C(=O)N2CCC(C)CC2)CS[C@H]1c1ccccc1O ZINC000004699306 278075265 /nfs/dbraw/zinc/07/52/65/278075265.db2.gz SNTNITHXJPJVBP-YJBOKZPZSA-N 0 0 348.468 2.613 50 10 EFCARN CN(C)C=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O ZINC000003110191 289072453 /nfs/dbraw/zinc/07/24/53/289072453.db2.gz AIRYYAGSJFNMQB-UHFFFAOYSA-N 0 0 347.459 2.888 50 10 EFCARN O=c1cc(-c2ccccc2)c2cc(Cl)c([O-])c(C[NH2+]CCO)c2o1 ZINC000013693100 304816832 /nfs/dbraw/zinc/81/68/32/304816832.db2.gz QKLDYFCKBHSESF-UHFFFAOYSA-N 0 0 345.782 2.901 50 10 EFCARN COc1ccc(N2CCN(c3nccc(-c4ccccn4)n3)CC2)cc1 ZINC000096139968 473312201 /nfs/dbraw/zinc/31/22/01/473312201.db2.gz DNDYWDJJPNCYBN-UHFFFAOYSA-N 0 0 347.422 2.874 50 10 EFCARN COc1ccc2c3ccc(OCC(=O)N(C)C)c(C)c3oc(=O)c2c1 ZINC000000088653 471321774 /nfs/dbraw/zinc/32/17/74/471321774.db2.gz ZPUAFYKQDRKKSJ-UHFFFAOYSA-N 0 0 341.363 2.730 50 10 biogenic EFCARN CC(=O)Nc1ccc(N=CC2C(=O)OC3(CCCCC3)OC2=O)cc1 ZINC000000215709 471336609 /nfs/dbraw/zinc/33/66/09/471336609.db2.gz LERKGVXIVGMWSH-UHFFFAOYSA-N 0 0 344.367 2.701 50 10 EFCARN CCC1=NN2C(=NC(=O)/C(=C\c3ccc(OC(C)=O)cc3)C2=N)S1 ZINC000000372776 471351909 /nfs/dbraw/zinc/35/19/09/471351909.db2.gz QGDWELWWKSPUJA-OTDRQLNTSA-N 0 0 342.380 2.641 50 10 EFCARN CCOC(=O)C1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1 ZINC000000457520 471362177 /nfs/dbraw/zinc/36/21/77/471362177.db2.gz HKOCPPPZXJOJBL-QINSGFPZSA-N 0 0 344.436 2.932 50 10 EFCARN C[C@@H]1Oc2ccccc2C=C1/C=C1/SC(N2CCOCC2)=NC1=O ZINC000000860069 471377659 /nfs/dbraw/zinc/37/76/59/471377659.db2.gz IDLIMCCHAJSSPH-JASJWYONSA-N 0 0 342.420 2.696 50 10 EFCARN O=C1/C(=C/c2ccc3c(c2)OCO3)SC(=S)N1C[C@H]1CCCO1 ZINC000001188035 471381912 /nfs/dbraw/zinc/38/19/12/471381912.db2.gz ZRZKNKDDQWCPRX-DKTFCQPKSA-N 0 0 349.433 2.796 50 10 EFCARN COc1ccc(/C=C2/SC(=O)N(CCCC(N)=O)C2=S)cc1 ZINC000001800041 471397878 /nfs/dbraw/zinc/39/78/78/471397878.db2.gz AYWSVQWWJJSWSP-FMIVXFBMSA-N 0 0 336.438 2.798 50 10 EFCARN COCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000002230083 471403578 /nfs/dbraw/zinc/40/35/78/471403578.db2.gz BYHPDKLBLKZUTB-JYRVWZFOSA-N 0 0 337.422 2.653 50 10 biogenic,in-vitro EFCARN COc1cc(N)ccc1/N=N/c1ccc(N(CCO)CCO)cc1C ZINC000004774778 471475203 /nfs/dbraw/zinc/47/52/03/471475203.db2.gz NDLYMLYUXCQTLP-QZQOTICOSA-N 0 0 344.415 2.792 50 10 EFCARN COC(=O)c1c(C)oc2ccc([O-])c(C[N@H+](C)C3CCN(C)CC3)c21 ZINC000005182458 471488792 /nfs/dbraw/zinc/48/87/92/471488792.db2.gz NSZWBHQWUZBFSV-UHFFFAOYSA-N 0 0 346.427 2.759 50 10 EFCARN COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(N)cc2)CC1 ZINC000008701334 471698901 /nfs/dbraw/zinc/69/89/01/471698901.db2.gz NFPVNXYQTBPQHO-UHFFFAOYSA-N 0 0 345.830 2.893 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3ccccc3C(C)=O)CC2)cc1 ZINC000009340696 471715533 /nfs/dbraw/zinc/71/55/33/471715533.db2.gz KECJHFAAUZHURM-UHFFFAOYSA-N 0 0 338.407 2.860 50 10 EFCARN COc1ccc(N2CCN(C(=O)c3sc(C)nc3C)CC2)cc1 ZINC000016576571 471941285 /nfs/dbraw/zinc/94/12/85/471941285.db2.gz UOFKCSQXCODYRU-UHFFFAOYSA-N 0 0 331.441 2.731 50 10 EFCARN C[C@H](Oc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000054285042 472072744 /nfs/dbraw/zinc/07/27/44/472072744.db2.gz FPOZYXUHNKGTMN-INIZCTEOSA-N 0 0 340.423 2.607 50 10 EFCARN CC(=O)Nc1ccc(/C=C2/C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc1 ZINC000032099689 472416294 /nfs/dbraw/zinc/41/62/94/472416294.db2.gz GSGDMQAZMDOZEE-WQRHYEAKSA-N 0 0 349.390 2.723 50 10 EFCARN COc1ccc(/C=C2\SC(=S)N(CN3CCCC3)C2=O)cc1 ZINC000059475379 472627469 /nfs/dbraw/zinc/62/74/69/472627469.db2.gz QMCZJCRWBJQASO-UVTDQMKNSA-N 0 0 334.466 2.950 50 10 EFCARN COC(=O)C1=CN(c2ccccc2)c2cc(F)ccc2S1(=O)=O ZINC000064979172 472890731 /nfs/dbraw/zinc/89/07/31/472890731.db2.gz ZEBOPCHKQYMJON-UHFFFAOYSA-N 0 0 333.340 2.766 50 10 EFCARN COC(=O)C1=CN(c2ccc(F)cc2)c2ccccc2S1(=O)=O ZINC000064979155 472890832 /nfs/dbraw/zinc/89/08/32/472890832.db2.gz CYDRIHPMEYUJCB-UHFFFAOYSA-N 0 0 333.340 2.766 50 10 EFCARN C[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(N2CCOCC2)cc1 ZINC000065277702 472918957 /nfs/dbraw/zinc/91/89/57/472918957.db2.gz JYUJSDBJYBBGHO-OAHLLOKOSA-N 0 0 346.452 2.563 50 10 EFCARN COc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000055561946 536694688 /nfs/dbraw/zinc/69/46/88/536694688.db2.gz RHOSLJZDXFCRTF-UHFFFAOYSA-N 0 0 343.402 2.595 50 10 EFCARN CCc1noc(CNC2CCN(c3ccc4c(c3)CCC4)CC2)n1 ZINC001506417976 1405759669 /nfs/dbraw/zinc/75/96/69/1405759669.db2.gz DBDHJHJHVPMPKY-UHFFFAOYSA-N 0 0 326.444 2.879 50 10 EFCARN C/C(=C1\C(C)=NN(c2c(F)c(F)c(F)c(F)c2F)C1=O)N(C)C ZINC000004976007 717469130 /nfs/dbraw/zinc/46/91/30/717469130.db2.gz SSQUTMXNFXNXLZ-SREVYHEPSA-N 0 0 333.260 2.940 50 10 EFCARN