smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CC[N@H+](C)C1CCN([C@@H](C(=O)[O-])c2ccc(F)c(Cl)c2)CC1 ZINC000095381234 728480641 /nfs/dbraw/zinc/48/06/41/728480641.db2.gz YXONXQAKHFWERE-QGZVFWFLSA-N 0 0 371.884 2.563 1 0 FFAFRN CCCc1nnc(SCC(=O)N2CCCC[C@@H]2C)n1C[C@@H]1CCCO1 ZINC000001355881 204000489 /nfs/dbraw/zinc/00/04/89/204000489.db2.gz PVMTWPRKGONUHR-GJZGRUSLSA-N 0 0 366.531 2.903 3 0 FFAFRN Cc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc32)c1C ZINC000003665110 204110930 /nfs/dbraw/zinc/11/09/30/204110930.db2.gz CSJHZDHGIWJBGL-UHFFFAOYSA-N 0 0 359.407 2.642 3 0 FFAFRN COc1cc2c(c(O)c1OC)C(=O)[C@@H]1CCC(=O)N1[C@@H]2c1ccccc1 ZINC000003589012 204106571 /nfs/dbraw/zinc/10/65/71/204106571.db2.gz XQJJLJLOUMYMST-SUMWQHHRSA-N 0 0 353.374 2.686 1 0 FFAFRN COc1ccc2[nH]c(C)c(CCN3C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)c2c1 ZINC000004580610 204147762 /nfs/dbraw/zinc/14/77/62/204147762.db2.gz KBVZYVDFFQIVIW-QXUMQBBKSA-N 0 0 350.418 2.835 2 0 FFAFRN COc1ccc(CNC(=O)COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1OC ZINC000004869968 204171999 /nfs/dbraw/zinc/17/19/99/204171999.db2.gz ZFKYZCNRVJGMAE-NUEKZKHPSA-N 0 0 361.438 2.690 1 0 FFAFRN CCCCCCNC(=O)Sc1ccccc1C(=O)NCCC(N)=O ZINC000005973035 204231882 /nfs/dbraw/zinc/23/18/82/204231882.db2.gz UMZAJMUDPPUTBD-UHFFFAOYSA-N 0 0 351.472 2.674 1 0 FFAFRN C=Cc1cc(C(=O)OCC)n(S(=O)(=O)c2cc(Cl)ccc2N)c1 ZINC000006403678 204247340 /nfs/dbraw/zinc/24/73/40/204247340.db2.gz BEUOHDKNYAHJAX-UHFFFAOYSA-N 0 0 354.815 2.780 1 0 FFAFRN Cc1c2cnn(CC(=O)NC(C)(C)C)c(=O)c2c(C)n1Cc1ccccc1 ZINC000006807867 204272542 /nfs/dbraw/zinc/27/25/42/204272542.db2.gz STZMONLEFLPTOD-UHFFFAOYSA-N 0 0 366.465 2.778 1 0 FFAFRN CCO[C@H]1C[C@@H]2c3c(cc(OC)c4c5c(c(=O)oc34)C(=O)CC5)O[C@@H]2O1 ZINC000013308656 204527255 /nfs/dbraw/zinc/52/72/55/204527255.db2.gz PPRSMUWPTLLGMJ-HZCCJMTMSA-N 0 0 358.346 2.516 1 0 endogenous,in-man FFAFRN Cc1nc(C(=O)N2CCOCC2)sc1[C@]1(C)CC(c2ccccc2)=NO1 ZINC000013478246 204532062 /nfs/dbraw/zinc/53/20/62/204532062.db2.gz GXNXQOLLARWYAR-IBGZPJMESA-N 0 0 371.462 2.964 3 0 FFAFRN O=c1c2c(c(=O)n1Cc1cccc3ccccc31)c(=O)c1[nH]cc[nH]c1c2=O ZINC000013612313 204539920 /nfs/dbraw/zinc/53/99/20/204539920.db2.gz WSJLEFBBWHPLKT-UHFFFAOYSA-N 0 0 371.352 2.990 1 0 FFAFRN CN(C)C(=O)c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1 ZINC000013737675 204550649 /nfs/dbraw/zinc/55/06/49/204550649.db2.gz HPAUFYJLLIEXIV-UHFFFAOYSA-N 0 0 350.378 2.672 1 0 FFAFRN CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2Cl)N(C(N)=O)C(=O)N1 ZINC000013820438 204554904 /nfs/dbraw/zinc/55/49/04/204554904.db2.gz MJHVURZZWVIJRK-ZDUSSCGKSA-N 0 0 351.790 2.711 1 0 FFAFRN O=C1OC[C@@H]2Cc3cc4c(cc3[C@@H](c3ccc5c(c3)OCO5)[C@H]12)OCO4 ZINC000014676849 204585228 /nfs/dbraw/zinc/58/52/28/204585228.db2.gz SCTKDFCQZSBHEE-GESALYCCSA-N 0 0 352.342 2.621 1 0 FFAFRN COc1ccc([C@@H]2c3cc4c(cc3N[C@@H]3COC(=O)[C@@H]32)OCO4)cc1OC ZINC000026851862 204856505 /nfs/dbraw/zinc/85/65/05/204856505.db2.gz REJMVOGSTMMWHW-ZNOIYHFQSA-N 0 0 369.373 2.532 1 0 FFAFRN C[C@@H]1C(=O)N(C(=O)C(C)(C)C)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12 ZINC000029478695 204900453 /nfs/dbraw/zinc/90/04/53/204900453.db2.gz UTUGGFICDHIGEE-BPUTZDHNSA-N 0 0 358.438 2.817 1 0 FFAFRN NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3C(F)(F)F)nn2)cc1 ZINC000040395084 205069233 /nfs/dbraw/zinc/06/92/33/205069233.db2.gz FZLIWPMDHDJPEH-UHFFFAOYSA-N 0 0 368.340 2.601 1 0 FFAFRN COc1ccc(-c2cn(-c3cc(OC)c(OC)c(OC)c3)nn2)cc1N ZINC000040918836 205085141 /nfs/dbraw/zinc/08/51/41/205085141.db2.gz DDCHDAHCWLEFJM-UHFFFAOYSA-N 0 0 356.382 2.551 1 0 FFAFRN CCCN1CC(F)(F)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21 ZINC000040953922 205086115 /nfs/dbraw/zinc/08/61/15/205086115.db2.gz KCHNTZFCEGVIAE-ZDUSSCGKSA-N 0 0 374.453 2.808 1 0 FFAFRN COC(=O)c1cc(CCc2cc(OC(C)=O)ccc2OC(C)=O)ccc1O ZINC000040424884 205070986 /nfs/dbraw/zinc/07/09/86/205070986.db2.gz PVIWUOLWLDTYEL-UHFFFAOYSA-N 0 0 372.373 2.815 1 0 FFAFRN CCC(CC)CN1C(=O)/C(=C/C(=O)N2CCOCC2)c2cccc(F)c21 ZINC000049037085 205168590 /nfs/dbraw/zinc/16/85/90/205168590.db2.gz AKQHDWUSOSICGI-FOWTUZBSSA-N 0 0 360.429 2.851 1 0 FFAFRN COc1ccc([C@H]2c3ccc4cccnc4c3O[C@H]3N=CNC(=O)[C@@H]32)cc1 ZINC000064453637 205298429 /nfs/dbraw/zinc/29/84/29/205298429.db2.gz FDDPSZVKVPUOOD-XGHQBKJUSA-N 0 0 359.385 2.868 1 0 FFAFRN COc1ccc([C@H]2c3ccc(O)cc3O[C@@H]3NC(=S)N=C(N)[C@@H]32)cc1 ZINC000064454226 205299462 /nfs/dbraw/zinc/29/94/62/205299462.db2.gz RAZRZXQECDYJLN-ZOBUZTSGSA-N 0 0 355.419 2.524 1 0 FFAFRN C[C@H]1CC[C@H]2C(=O)O[C@H](CO)CN2[C@@H]1c1ccc(Br)cc1 ZINC000064586082 205300509 /nfs/dbraw/zinc/30/05/09/205300509.db2.gz MVTNSOOORIFBMO-HJPIBITLSA-N 0 0 354.244 2.508 1 0 FFAFRN C[C@@H](Oc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000066167109 205364041 /nfs/dbraw/zinc/36/40/41/205364041.db2.gz YNZXJWLPHUWXGE-LLVKDONJSA-N 0 0 353.334 2.871 1 0 FFAFRN O=C1c2ccccc2[C@@](O)(c2ccc(Cl)cc2)N1Cc1ccc[n+]([O-])c1 ZINC000066113763 205364787 /nfs/dbraw/zinc/36/47/87/205364787.db2.gz FTMXAQLXSXCMFL-FQEVSTJZSA-N 0 0 366.804 2.823 1 0 FFAFRN CNc1nn2c(nc(C)cc2C)c1S(=O)(=O)c1cccc(Cl)c1 ZINC000066098761 205364492 /nfs/dbraw/zinc/36/44/92/205364492.db2.gz CWHCBHFBRORBJX-UHFFFAOYSA-N 0 0 350.831 2.874 1 0 FFAFRN CCNc1ncnc2sc3c(ncn(-c4ccc(OC)cc4)c3=O)c21 ZINC000095560974 205788629 /nfs/dbraw/zinc/78/86/29/205788629.db2.gz XJVVCHIFCFZYKV-UHFFFAOYSA-N 0 0 353.407 2.831 1 0 FFAFRN O=C(NC1CCCC1)[C@H]1c2ccccc2OCC(=O)N1Cc1ccccn1 ZINC000095601269 205792792 /nfs/dbraw/zinc/79/27/92/205792792.db2.gz JUMZJYBEXFPJID-HXUWFJFHSA-N 0 0 365.433 2.603 3 0 FFAFRN O=S1(=O)C=Cc2cc(-c3nnnn3-c3ccc(Cl)cc3)ccc2O1 ZINC000103262772 205990441 /nfs/dbraw/zinc/99/04/41/205990441.db2.gz RKSHOEXQCPYLMC-UHFFFAOYSA-N 0 0 360.782 2.676 1 0 FFAFRN CS(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccncc4)n3n2)cc1 ZINC000169306642 206248572 /nfs/dbraw/zinc/24/85/72/206248572.db2.gz GBFJBWPADONJJX-UHFFFAOYSA-N 0 0 350.403 2.862 1 0 FFAFRN C/C1=C/CC[C@@](C)(O)[C@H]2C[C@H](CC[C@](C)(O)[C@H](O)CC1)[C@@H](C)C(=O)O2 ZINC000169292609 206249255 /nfs/dbraw/zinc/24/92/55/206249255.db2.gz FZQSMOGFOFEWKN-BHLKDXKYSA-N 0 0 354.487 2.718 1 0 FFAFRN CCOC[C@@H]1COc2c(Cl)c3c(N)c(C(=O)OCC)cnc3cc2O1 ZINC000169345490 206253680 /nfs/dbraw/zinc/25/36/80/206253680.db2.gz MFQNIUYTVMQUCN-SECBINFHSA-N 0 0 366.801 2.654 1 0 FFAFRN C[C@H]1CC[C@@H](Oc2nc(N)c3c(=O)ccn([C@H]4CCC[C@@H]4O)c3n2)[C@@H](C)C1 ZINC000195520052 206332397 /nfs/dbraw/zinc/33/23/97/206332397.db2.gz IPXVKACPVICYDY-SMSYFYOWSA-N 0 0 372.469 2.663 1 0 FFAFRN O=C(Nc1nnc(C(F)(F)F)s1)N1CC[C@@](O)(c2ccccc2)C1 ZINC000020775532 206333955 /nfs/dbraw/zinc/33/39/55/206333955.db2.gz PYVDRCSGZKUSAR-ZDUSSCGKSA-N 0 0 358.345 2.682 1 0 FFAFRN CC(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cc(C)c(O)cc2O)cc1 ZINC000049803751 221027963 /nfs/dbraw/zinc/02/79/63/221027963.db2.gz WNKKHZSNKDFQFQ-UHFFFAOYSA-N 0 0 365.389 2.929 1 0 FFAFRN Cc1ccc(-c2nsc3c2ncnc3N2CCC(C(N)=O)CC2)cc1 ZINC000001370734 132381733 /nfs/dbraw/zinc/38/17/33/132381733.db2.gz HSELHXUKEXLCIN-UHFFFAOYSA-N 0 0 353.451 2.763 3 0 FFAFRN CC(=O)O[C@@H]1C/C=C(\C)C[C@H](OC(C)=O)[C@H]2[C@@H](C)C(=O)O[C@H]2/C=C/1C ZINC000015058647 571729563 /nfs/dbraw/zinc/72/95/63/571729563.db2.gz OHMAVTDVTQMMMR-FRABFXTMSA-N 0 0 350.411 2.714 1 0 endogenous,in-man FFAFRN C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000013643011 581094956 /nfs/dbraw/zinc/09/49/56/581094956.db2.gz RLTFKHPSPUGIRA-LBPRGKRZSA-N 0 0 374.466 2.569 1 0 FFAFRN C/C=C(/C)C(=O)OCc1cc(O)c2c(=O)c3c(cc-2o1)O[C@H](C(C)(C)O)C3 ZINC000033832093 291055479 /nfs/dbraw/zinc/05/54/79/291055479.db2.gz PWBQERDUTAUICC-AVFOEOQDSA-N 0 0 374.389 2.582 1 0 biogenic,in-vitro FFAFRN COc1cc(OC)cc([C@@H]2OC[C@@H](Cc3ccc(O)cc3O)[C@@H]2CO)c1 ZINC000014641856 291061905 /nfs/dbraw/zinc/06/19/05/291061905.db2.gz PIIRZBCQJFAHCK-WNYOCNMUSA-N 0 0 360.406 2.654 1 0 biogenic,in-vitro FFAFRN NC(=[NH2+])c1ccc(C(=O)Nc2ccc3c(c2)CC[C@H](CC(=O)[O-])C3)cc1 ZINC000001541354 204011768 /nfs/dbraw/zinc/01/17/68/204011768.db2.gz ZNGZDOVQBYPJEY-LBPRGKRZSA-N 0 0 351.406 2.803 1 0 FFAFRN COc1ccc2c(c1)C(=O)[C@@H]1CCC(=O)N1[C@H]2c1ccc2c(c1)OCO2 ZINC000001645033 204016418 /nfs/dbraw/zinc/01/64/18/204016418.db2.gz ANZVNOLRPPUMRK-KXBFYZLASA-N 0 0 351.358 2.701 1 0 FFAFRN CC[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](COC(C)(C)C)C(=O)N12 ZINC000001656451 204016786 /nfs/dbraw/zinc/01/67/86/204016786.db2.gz OHRKKMFZDUDWQZ-BBWFWOEESA-N 0 0 369.465 2.686 1 0 FFAFRN COc1ccc2c(c1)C(=O)[C@H]1CCC(=O)N1[C@H]2c1ccc2c(c1)OCO2 ZINC000001856979 204020463 /nfs/dbraw/zinc/02/04/63/204020463.db2.gz ANZVNOLRPPUMRK-BEFAXECRSA-N 0 0 351.358 2.701 1 0 FFAFRN O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1F)N1CCCCC1 ZINC000003020247 204073918 /nfs/dbraw/zinc/07/39/18/204073918.db2.gz GPBSULGGOCVJJV-UHFFFAOYSA-N 0 0 354.447 2.626 3 0 FFAFRN CC[NH2+][C@H]1CCN(c2c(C)c3c(C4CC4)cc(C(=O)[O-])c(=O)n3cc2F)C1 ZINC000003637757 204109721 /nfs/dbraw/zinc/10/97/21/204109721.db2.gz ICEFTLYIAANHCD-ZDUSSCGKSA-N 0 0 373.428 2.511 1 0 FFAFRN Cc1cc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)no1 ZINC000004375129 204136133 /nfs/dbraw/zinc/13/61/33/204136133.db2.gz UUTFLOOIJMDNEY-UHFFFAOYSA-N 0 0 374.451 2.983 3 0 FFAFRN OC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)N2Cc1nnnn1C1CCCC1 ZINC000004410368 204137986 /nfs/dbraw/zinc/13/79/86/204137986.db2.gz AKNRRJRROLTKDX-UFRUDQCGSA-N 0 0 371.460 2.942 3 0 FFAFRN CCCCN(Cc1ccccc1)C(=O)CN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000004564574 204146606 /nfs/dbraw/zinc/14/66/06/204146606.db2.gz SZKGRJIVCQNTEH-TZRIAGMCSA-N 0 0 366.461 2.622 1 0 FFAFRN O=C1CCSc2ccc(S(=O)(=O)NCCc3ccccc3)cc2N1 ZINC000007003319 204286231 /nfs/dbraw/zinc/28/62/31/204286231.db2.gz HGWKTKISOVZZFZ-UHFFFAOYSA-N 0 0 362.476 2.642 3 0 FFAFRN CC[C@@H](C(=O)N1CCCCCC1)n1nc(C)n2c3ccoc3cc2c1=O ZINC000006807456 204272409 /nfs/dbraw/zinc/27/24/09/204272409.db2.gz JVWMVJYGNULDOM-AWEZNQCLSA-N 0 0 356.426 2.904 3 0 FFAFRN O=C(OCc1ccsc1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 ZINC000013492629 204532541 /nfs/dbraw/zinc/53/25/41/204532541.db2.gz YLRURIRIQRAQJJ-UHFFFAOYSA-N 0 0 360.782 2.588 1 0 FFAFRN COc1cccnc1-n1ccnc1[S@](=O)Cc1ccccc1N(C)C ZINC000013746083 204551312 /nfs/dbraw/zinc/55/13/12/204551312.db2.gz SKTOAOYIXAAFCQ-VWLOTQADSA-N 0 0 356.451 2.650 1 0 FFAFRN CC1(C)C(=O)c2ccc(Br)cc2[C@@H](N2CCCC2=O)[C@@H]1O ZINC000013832174 204556390 /nfs/dbraw/zinc/55/63/90/204556390.db2.gz LMSWPYMHSNJJFK-HIFRSBDPSA-N 0 0 352.228 2.696 1 0 FFAFRN COc1ccc(-c2c[nH]c(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000029130749 204895153 /nfs/dbraw/zinc/89/51/53/204895153.db2.gz UNBNSJUASFZVIX-UHFFFAOYSA-N 0 0 356.378 2.867 1 0 FFAFRN COC(=O)C[C@H]1c2cc(C(F)(F)F)ccc2S(=O)(=O)N1C(C)C ZINC000036383144 205013082 /nfs/dbraw/zinc/01/30/82/205013082.db2.gz GMAJEEGDGXQFQK-NSHDSACASA-N 0 0 351.346 2.722 1 0 FFAFRN COC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccc(N(C)C)cc1 ZINC000036382957 205013255 /nfs/dbraw/zinc/01/32/55/205013255.db2.gz LTEXTZHUDRACKE-INIZCTEOSA-N 0 0 360.435 2.566 1 0 FFAFRN CCCO[C@@H]1CCC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21 ZINC000035272145 204987306 /nfs/dbraw/zinc/98/73/06/204987306.db2.gz 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ZINC000040972872 205086547 /nfs/dbraw/zinc/08/65/47/205086547.db2.gz NXKCOVRTKHPIOI-NVNXTCNLSA-N 0 0 351.797 2.833 1 0 FFAFRN COc1cc(C(=O)c2c(N)sc3c2CCN(C)C3)cc(OC)c1OC ZINC000040972831 205086630 /nfs/dbraw/zinc/08/66/30/205086630.db2.gz YBDVNSSEUQSEKX-UHFFFAOYSA-N 0 0 362.451 2.575 1 0 FFAFRN CCOC(=O)c1cnn(C[C@H](O)CC)c1NC(=O)Nc1ccc(F)cc1 ZINC000040980746 205086907 /nfs/dbraw/zinc/08/69/07/205086907.db2.gz DWFFQVGJGIUTLH-CYBMUJFWSA-N 0 0 364.377 2.614 1 0 FFAFRN COc1ccc(C2=NN(C(C)=O)[C@H](c3cc(OC)ccc3OC)O2)cc1 ZINC000045255679 205119074 /nfs/dbraw/zinc/11/90/74/205119074.db2.gz LTMAAEKGUKXHSV-IBGZPJMESA-N 0 0 356.378 2.952 1 0 FFAFRN COC[C@H](C1CC1)n1nc(C)nc(Nc2c(C)cc(OC)cc2C)c1=O ZINC000049110068 205168233 /nfs/dbraw/zinc/16/82/33/205168233.db2.gz NRPDDEJXLJAYLM-MRXNPFEDSA-N 0 0 358.442 2.913 1 0 FFAFRN COc1ccc(-n2c(C)nnc2N2CC(Oc3cccc(F)c3C)C2)cn1 ZINC000049067249 205168514 /nfs/dbraw/zinc/16/85/14/205168514.db2.gz JUFRUJUEPUECPC-UHFFFAOYSA-N 0 0 369.400 2.694 1 0 FFAFRN 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ILCYVPYPZLVQGV-UHFFFAOYSA-N 0 0 350.403 2.972 1 0 FFAFRN NC(=[NH2+])c1ccc(C(=O)Nc2ccc3c(c2)CC[C@@H](CC(=O)[O-])C3)cc1 ZINC000003810232 204110944 /nfs/dbraw/zinc/11/09/44/204110944.db2.gz ZNGZDOVQBYPJEY-GFCCVEGCSA-N 0 0 351.406 2.803 1 0 FFAFRN CCOc1ccc(OCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1 ZINC000003814952 204112046 /nfs/dbraw/zinc/11/20/46/204112046.db2.gz KKMWDWUZXFYKLD-UHFFFAOYSA-N 0 0 368.441 2.907 1 0 in-vitro FFAFRN CCC(=O)Nc1ccc(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1 ZINC000004469462 204139893 /nfs/dbraw/zinc/13/98/93/204139893.db2.gz ZKJLDADZSQUINK-UHFFFAOYSA-N 0 0 371.437 2.863 3 0 FFAFRN CCN1c2cc(C(=O)NC(C)C)ccc2S(=O)(=O)c2ccccc2C1=O ZINC000005058589 204189740 /nfs/dbraw/zinc/18/97/40/204189740.db2.gz VBFZGWUJHWFVFL-UHFFFAOYSA-N 0 0 372.446 2.638 3 0 FFAFRN CCc1cc2c(cc3c(=O)n(CC(=O)N4CCCCC4)nc(CC)n23)s1 ZINC000005131640 204193311 /nfs/dbraw/zinc/19/33/11/204193311.db2.gz NESYKJPOCNDUTD-UHFFFAOYSA-N 0 0 372.494 2.848 1 0 FFAFRN CC[C@@H](C(=O)NC1CCCC1)n1c2ccccc2c2nc(=O)cc(C)n21 ZINC000006794745 204270272 /nfs/dbraw/zinc/27/02/72/204270272.db2.gz DVGTYMQTIPLDJU-INIZCTEOSA-N 0 0 352.438 2.968 3 0 FFAFRN COCCNC(=O)[C@]1(C)C=CC2(CCCCC2)N1C(=O)c1ccccc1 ZINC000007992803 204314287 /nfs/dbraw/zinc/31/42/87/204314287.db2.gz MEMMYZDKVHBYKY-FQEVSTJZSA-N 0 0 356.466 2.923 3 0 FFAFRN COC(=O)[C@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O ZINC000007998075 204314330 /nfs/dbraw/zinc/31/43/30/204314330.db2.gz BLGXFZZNTVWLAY-DATJGWQGSA-N 0 0 354.450 2.647 1 0 FFAFRN CN(Cc1cccc(Br)c1)c1ccc2nc(N)nc(N)c2n1 ZINC000026502051 204851547 /nfs/dbraw/zinc/85/15/47/204851547.db2.gz PRLCZQKWEHHABL-UHFFFAOYSA-N 0 0 359.231 2.588 1 0 FFAFRN Cc1ccc([C@H]2CNC(=O)N2S(=O)(=O)c2ccc3c(c2)CCC3)cc1 ZINC000026575173 204852642 /nfs/dbraw/zinc/85/26/42/204852642.db2.gz GGYDXLJVHBAXNS-GOSISDBHSA-N 0 0 356.447 2.939 1 0 FFAFRN CNC(=O)[C@@H]1CCC[C@H]1n1cnc2c1ncnc2NCc1ccccc1 ZINC000029132503 204895415 /nfs/dbraw/zinc/89/54/15/204895415.db2.gz FMHSEGKHJWNGGA-HUUCEWRRSA-N 0 0 350.426 2.526 1 0 FFAFRN COc1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)[C@H]2O ZINC000038147683 205039304 /nfs/dbraw/zinc/03/93/04/205039304.db2.gz OMYDADTZOQJGJY-IBGZPJMESA-N 0 0 354.337 2.735 1 0 FFAFRN CNc1nc2sc(C(=O)NCc3cccs3)nc2c2c1ncn2C ZINC000040423409 205069925 /nfs/dbraw/zinc/06/99/25/205069925.db2.gz LLZMPAOVEQJHBL-UHFFFAOYSA-N 0 0 358.452 2.611 1 0 FFAFRN COc1ccc(CN2C[C@H]3CCC(=O)[C@@H]2CN3C(=O)c2ccccc2)cc1 ZINC000040394729 205068199 /nfs/dbraw/zinc/06/81/99/205068199.db2.gz SALSUQFUZCTTOY-QUCCMNQESA-N 0 0 364.445 2.753 1 0 FFAFRN CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cccc(CO)c3)c2)cc1 ZINC000045302813 205120633 /nfs/dbraw/zinc/12/06/33/205120633.db2.gz QSDBCSJTLPBPPM-UHFFFAOYSA-N 0 0 354.431 2.894 1 0 FFAFRN CC[C@@H]1C[N@@H+]2CC[C@]34c5ccccc5-n5c3c(cc(C(=O)[O-])c5=O)[C@H]1C[C@H]24 ZINC000049111902 205170725 /nfs/dbraw/zinc/17/07/25/205170725.db2.gz GLLCWAAMMJOGIH-VXRMTAITSA-N 0 0 362.429 2.737 1 0 FFAFRN COCCNC(=O)[C@H]1CCCN(C(=O)c2csc3ccccc23)CC1 ZINC000061904805 205288364 /nfs/dbraw/zinc/28/83/64/205288364.db2.gz KWZCIDPUIDOTKM-AWEZNQCLSA-N 0 0 360.479 2.906 3 0 FFAFRN C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CCN1C(=O)c1cccc(F)c1 ZINC000061898578 205288497 /nfs/dbraw/zinc/28/84/97/205288497.db2.gz ANTIGVYTIZFXGY-HXUWFJFHSA-N 0 0 370.380 2.840 3 0 FFAFRN C[C@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)Cc1cccs1 ZINC000061906268 205289379 /nfs/dbraw/zinc/28/93/79/205289379.db2.gz JUHKLMILKBKLHS-GOSISDBHSA-N 0 0 358.419 2.649 3 0 FFAFRN CC(C)(C)[S@@](=O)N1Cc2cc(=O)n(Cc3ccccc3)cc2[C@H]1CCO ZINC000061943294 205289899 /nfs/dbraw/zinc/28/98/99/205289899.db2.gz GAOOXLBLYIYKGW-DWXRJYCRSA-N 0 0 374.506 2.598 3 0 FFAFRN Cn1c(=O)c(Oc2ccccc2)cc2cnc(NC3CCOCC3)nc21 ZINC000058633214 205277683 /nfs/dbraw/zinc/27/76/83/205277683.db2.gz MQCPQHIQHJWGCZ-UHFFFAOYSA-N 0 0 352.394 2.712 1 0 in-vitro FFAFRN NC(=O)c1ccsc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000071318035 205427382 /nfs/dbraw/zinc/42/73/82/205427382.db2.gz HVXMILNLTYLOGD-UHFFFAOYSA-N 0 0 366.826 2.843 1 0 FFAFRN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)C1 ZINC000015941909 206317253 /nfs/dbraw/zinc/31/72/53/206317253.db2.gz GKQUNVHHSRCHOT-BETUJISGSA-N 0 0 350.484 2.607 3 0 FFAFRN CC/C=C\CCCCC[C@@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094943 717140929 /nfs/dbraw/zinc/14/09/29/717140929.db2.gz PKPXVGIKUXUYEF-SEDCNLEPSA-O 0 0 358.499 2.747 1 0 in-vitro FFAFRN CC/C=C\CCCCC[C@@H](O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094945 717141025 /nfs/dbraw/zinc/14/10/25/717141025.db2.gz PKPXVGIKUXUYEF-TZNMXKOXSA-O 0 0 358.499 2.747 1 0 in-vitro FFAFRN C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3 ZINC000034505605 291056022 /nfs/dbraw/zinc/05/60/22/291056022.db2.gz QBIGZGHTQRWYFX-VPOIRTJDSA-N 0 0 362.422 2.570 1 0 biogenic FFAFRN O=C(Nc1c(=O)[nH]c(-c2ccccc2)cc1C(F)(F)F)N1CCOCC1 ZINC000001656563 204015960 /nfs/dbraw/zinc/01/59/60/204015960.db2.gz RNIBLZYTCVSWHN-UHFFFAOYSA-N 0 0 367.327 2.925 1 0 FFAFRN O=C(OCc1cccs1)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12 ZINC000001912816 204022381 /nfs/dbraw/zinc/02/23/81/204022381.db2.gz YUOOYQDBXTWPKL-UHFFFAOYSA-N 0 0 360.782 2.588 1 0 FFAFRN CC[C@@H](C)[C@H](NC(=O)C1CCC(C)CC1)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000003895991 204114856 /nfs/dbraw/zinc/11/48/56/204114856.db2.gz BIODKAMHLHVLIO-BHIOZNAESA-N 0 0 368.518 2.657 1 0 FFAFRN O=C(Nc1ccccc1)N1CC[C@]2(C1)CCCN(C(=O)c1csnn1)C2 ZINC000003956201 204117450 /nfs/dbraw/zinc/11/74/50/204117450.db2.gz UFWPFYMWLIRXMQ-GOSISDBHSA-N 0 0 371.466 2.698 1 0 FFAFRN COc1ccc(-c2nc3cnc(OC)nc3n(-c3ccccc3)c2=O)cc1 ZINC000004238575 204128231 /nfs/dbraw/zinc/12/82/31/204128231.db2.gz PXFMFKPONFFSMS-UHFFFAOYSA-N 0 0 360.373 2.860 1 0 FFAFRN COc1cc2c(cc1OC)[C@@H](C(=O)NCCC(C)C)[C@H]1CCCCN1C2=O ZINC000004563921 204147367 /nfs/dbraw/zinc/14/73/67/204147367.db2.gz RQPAWEAIIHOEIK-VQIMIIECSA-N 0 0 374.481 2.958 3 0 FFAFRN O=C(NC12CC3CC(CC(C3)C1)C2)N1C[C@@H]2Cc3cccc(=O)n3[C@@H](C2)C1 ZINC000004354844 204135118 /nfs/dbraw/zinc/13/51/18/204135118.db2.gz XUQYIHPJSZHBKB-MMLZIGLBSA-N 0 0 367.493 2.946 1 0 FFAFRN O=C(NC12CC3CC(CC(C3)C1)C2)N1C[C@H]2Cc3cccc(=O)n3[C@H](C2)C1 ZINC000004354845 204136192 /nfs/dbraw/zinc/13/61/92/204136192.db2.gz XUQYIHPJSZHBKB-MBMGVGJDSA-N 0 0 367.493 2.946 1 0 FFAFRN C[C@@H](CCc1ccco1)NC(=O)Cn1ncc2c1c1ccccc1oc2=O ZINC000005034355 204187051 /nfs/dbraw/zinc/18/70/51/204187051.db2.gz GLQULLFLRZGZKX-ZDUSSCGKSA-N 0 0 365.389 2.873 3 0 aggregator FFAFRN CC1CCC(NC(=O)CCCCn2c(=O)[nH]c3ccsc3c2=O)CC1 ZINC000006732931 204264274 /nfs/dbraw/zinc/26/42/74/204264274.db2.gz QYJXRTAQLJJWNM-UHFFFAOYSA-N 0 0 363.483 2.617 3 0 FFAFRN O=C(c1ccc(C[S@](=O)c2ccc(Cl)cc2)o1)N1CCOCC1 ZINC000006772115 204268116 /nfs/dbraw/zinc/26/81/16/204268116.db2.gz CKZJPBDKHYGJFY-HSZRJFAPSA-N 0 0 353.827 2.713 1 0 FFAFRN CO[C@H]1COC(=O)[C@@H](C)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C ZINC000007998185 204313839 /nfs/dbraw/zinc/31/38/39/204313839.db2.gz NULFXNYRJYPFQC-ZUQHXKQRSA-N 0 0 362.422 2.515 1 0 FFAFRN CSCC(=O)N1CCC2(C[C@H]2C(=O)NCCCc2ccccc2)CC1 ZINC000012161705 204438525 /nfs/dbraw/zinc/43/85/25/204438525.db2.gz GDYSIWAMXIMUHQ-KRWDZBQOSA-N 0 0 360.523 2.727 1 0 FFAFRN COc1ccc(-n2cc(-c3cc(OC)c(OC)c(OC)c3)nn2)cc1O ZINC000028567414 204884752 /nfs/dbraw/zinc/88/47/52/204884752.db2.gz CNVXODFAJUWWTL-UHFFFAOYSA-N 0 0 357.366 2.674 1 0 FFAFRN O=C(Nc1ccccn1)N1CCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000034837776 204981847 /nfs/dbraw/zinc/98/18/47/204981847.db2.gz UYWCZYFLJYOJPZ-UHFFFAOYSA-N 0 0 366.450 2.954 1 0 FFAFRN O=S1(=O)CCO[C@H]2CCCC[C@@H]2N1Cc1ccccc1Br ZINC000036382988 205014001 /nfs/dbraw/zinc/01/40/01/205014001.db2.gz RTYBTIFNLOXKEY-GJZGRUSLSA-N 0 0 374.300 2.922 1 0 FFAFRN CCn1c2ccccc2n(Cc2nc3ccccc3n2CCCO)c1=O ZINC000038142830 205038149 /nfs/dbraw/zinc/03/81/49/205038149.db2.gz NRQCMJVXOTWOHL-UHFFFAOYSA-N 0 0 350.422 2.603 1 0 FFAFRN CC[C@@H]1C[C@@H](OC)N2CCN(Cc3ccc(Cl)nc3)C2=C1[N+](=O)[O-] ZINC000040897704 205083844 /nfs/dbraw/zinc/08/38/44/205083844.db2.gz MZMYOBYFXFJPSM-TZMCWYRMSA-N 0 0 352.822 2.701 1 0 FFAFRN CO[C@@H]1OC[C@]2(C)CCC[C@]3(COC(=O)[C@@]45C[C@@H](CC[C@H]43)[C@H](C)C5=O)[C@H]12 ZINC000040880928 205084112 /nfs/dbraw/zinc/08/41/12/205084112.db2.gz YPVJSAYFTDREBJ-KAQOAFHOSA-N 0 0 362.466 2.960 1 0 biogenic,in-vitro FFAFRN COc1cccc(S(=O)(=O)n2c3ccccc3c3c2CCN(C)CC3)c1 ZINC000040935670 205085051 /nfs/dbraw/zinc/08/50/51/205085051.db2.gz LSWLSIMHPAPJAE-UHFFFAOYSA-N 0 0 370.474 2.917 1 0 FFAFRN COc1cc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc(OC)c1OC ZINC000045358625 205121471 /nfs/dbraw/zinc/12/14/71/205121471.db2.gz QASSHRWUUXMZLT-UHFFFAOYSA-N 0 0 361.427 2.608 1 0 FFAFRN CCOC(=O)c1ccc(N=CC(C(=O)OCC)C(=O)OCC)cc1Cl ZINC000045393626 205121684 /nfs/dbraw/zinc/12/16/84/205121684.db2.gz KOQOGPNRZWIIGJ-UHFFFAOYSA-N 0 0 369.801 2.939 1 0 FFAFRN C[C@H]1c2c[nH]nc2C(=O)[C@H](C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049035482 205168253 /nfs/dbraw/zinc/16/82/53/205168253.db2.gz MXCHFWLKPVDOPC-IUCAKERBSA-N 0 0 373.356 2.765 1 0 FFAFRN CCC[C@H]([NH3+])[P@](=O)([O-])C(=S)NCc1ccc(C(=O)OCC)cc1 ZINC000049067683 205169065 /nfs/dbraw/zinc/16/90/65/205169065.db2.gz MFLYFSPXIIZVPN-CYBMUJFWSA-N 0 0 358.400 2.593 1 0 FFAFRN CC(C)NC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(N)scc21 ZINC000049088428 205169129 /nfs/dbraw/zinc/16/91/29/205169129.db2.gz SBBDRSPWLDISOC-UHFFFAOYSA-N 0 0 362.842 2.821 1 0 FFAFRN COCCNC(=O)[C@]1(C)CCCN(C(=O)c2cccc3ccccc32)C1 ZINC000061896313 205288253 /nfs/dbraw/zinc/28/82/53/205288253.db2.gz CATQKSJSOBFUCI-OAQYLSRUSA-N 0 0 354.450 2.845 3 0 FFAFRN CCOP(=O)(OCC)[C@@H]1C[C@@H](n2cc(-c3ccccn3)nn2)ON1C ZINC000082153871 205646103 /nfs/dbraw/zinc/64/61/03/205646103.db2.gz YILSWFLHAMIHBK-LSDHHAIUSA-N 0 0 367.346 2.698 1 0 FFAFRN CCC[C@@H](O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O ZINC000103231533 205988402 /nfs/dbraw/zinc/98/84/02/205988402.db2.gz RTMMCCSLSGGTDP-ZCFIWIBFSA-N 0 0 370.981 2.806 1 0 FFAFRN CC(C)CCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4cccs4)C(=O)[C@@H]13)O2 ZINC000005857378 206199116 /nfs/dbraw/zinc/19/91/16/206199116.db2.gz QSPUODWHQMJTCS-YYAJDYIMSA-N 0 0 361.463 2.619 1 0 FFAFRN C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@@H]2C=C[C@@]1(O)C(=O)O2 ZINC000169306655 206249657 /nfs/dbraw/zinc/24/96/57/206249657.db2.gz AALLCALQGXXWNA-IYOCECEUSA-N 0 0 358.390 2.533 1 0 FFAFRN CC(C)CCNC(=O)Cn1ccc2ccc(Br)cc2c1=O ZINC000169353040 206253025 /nfs/dbraw/zinc/25/30/25/206253025.db2.gz YQYSOQQQHUHRHC-UHFFFAOYSA-N 0 0 351.244 2.926 1 0 FFAFRN C[C@@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@@H]1C ZINC000012917254 206298670 /nfs/dbraw/zinc/29/86/70/206298670.db2.gz LMFDKCSDDVFKPH-SQWLQELKSA-N 0 0 374.510 2.795 1 0 FFAFRN COC(OC)[C@@H]1OC(C)(C)O[C@H]1Cc1cnc2cc(Cl)ccc2n1 ZINC000028817370 220586961 /nfs/dbraw/zinc/58/69/61/220586961.db2.gz PDHCDIHAAMNZSD-LSDHHAIUSA-N 0 0 352.818 2.965 1 0 FFAFRN Cc1ccnc(NC(=S)N2CCN(c3cccc(N(C)C)c3)CC2)c1 ZINC000095568252 132215582 /nfs/dbraw/zinc/21/55/82/132215582.db2.gz UUNJVMMWUYEWPX-UHFFFAOYSA-N 0 0 355.511 2.975 1 0 FFAFRN COC(=O)C1=C(C(=O)OC)N(c2ccccc2)CN(c2ccccc2)C1 ZINC000096927603 132226597 /nfs/dbraw/zinc/22/65/97/132226597.db2.gz FOAAVDIOVZZVMO-UHFFFAOYSA-N 0 0 352.390 2.571 1 0 FFAFRN CCOC(=O)[C@@H]1CCCN(c2ncnc3c2[nH]c2cccc(OC)c23)C1 ZINC000101668933 132234024 /nfs/dbraw/zinc/23/40/24/132234024.db2.gz VCVBLHRPOREOMP-GFCCVEGCSA-N 0 0 354.410 2.851 1 0 FFAFRN Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1ncccn1)CC2 ZINC000004238064 132386516 /nfs/dbraw/zinc/38/65/16/132386516.db2.gz JFOSKEDXIMFAQY-UHFFFAOYSA-N 0 0 355.442 2.604 1 0 FFAFRN Nc1nc(N)c2c(n1)N(c1ccccc1)c1cc(Cl)ccc1S2(=O)=O ZINC000040420314 136119937 /nfs/dbraw/zinc/11/99/37/136119937.db2.gz WQCJLTFJYQSJMK-UHFFFAOYSA-N 0 0 373.825 2.910 1 0 FFAFRN CCOc1ccc(CCN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1OCC ZINC000018062637 507134853 /nfs/dbraw/zinc/13/48/53/507134853.db2.gz CEMDJRXKJDUJQM-QXGSTGNESA-N 0 0 355.434 2.834 2 0 FFAFRN CCCOC[C@H]1CCN(C(=O)c2cnc(-c3csc(C)n3)[nH]c2=O)C1 ZINC000092028702 728464094 /nfs/dbraw/zinc/46/40/94/728464094.db2.gz LULAGEQCQWAJSW-LBPRGKRZSA-N 0 0 362.455 2.503 1 0 FFAFRN CC[C@H](C)C(=O)O[C@H]1CC[C@@H]2C[C@@H]3OC(=O)C(C)=C3[C@H]3OC(=O)[C@@H]1[C@@]32C ZINC000095913583 291059970 /nfs/dbraw/zinc/05/99/70/291059970.db2.gz IRRGZHQOVQRPSV-JSBVUFOHSA-N 0 0 362.422 2.548 1 0 biogenic,in-vitro FFAFRN CCCCn1c(CN(C)Cc2ccccn2)cnc1S(=O)(=O)CC ZINC000055036690 203800954 /nfs/dbraw/zinc/80/09/54/203800954.db2.gz WSDLXDUBUJYOIE-UHFFFAOYSA-N 0 0 350.488 2.504 1 0 FFAFRN O=C1NC(=O)[C@H](c2c[nH]c3cc(O)ccc32)[C@@H]1c1c[nH]c2cc(O)ccc21 ZINC000013372400 203883561 /nfs/dbraw/zinc/88/35/61/203883561.db2.gz MDOQJLLAKJRIGD-HDICACEKSA-N 0 0 361.357 2.584 1 0 FFAFRN C[C@H](O)CNC(=O)Nc1c(=O)[nH]c(-c2ccccc2)cc1C(F)(F)F ZINC000001656560 204015749 /nfs/dbraw/zinc/01/57/49/204015749.db2.gz GMLUKWBSFRTUCR-VIFPVBQESA-N 0 0 355.316 2.563 1 0 FFAFRN O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1cc(Cl)cc(Cl)c1 ZINC000001938055 204022889 /nfs/dbraw/zinc/02/28/89/204022889.db2.gz MMOSWUMIFFIKKL-UHFFFAOYSA-N 0 0 361.612 2.649 1 0 FFAFRN CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N ZINC000003028893 204074814 /nfs/dbraw/zinc/07/48/14/204074814.db2.gz GIJOABQEMXWSHQ-UHFFFAOYSA-N 0 0 368.480 2.835 3 0 FFAFRN COc1ccccc1NC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12 ZINC000004111421 204122052 /nfs/dbraw/zinc/12/20/52/204122052.db2.gz YHIGYFWLDHFLQQ-UHFFFAOYSA-N 0 0 368.389 2.817 3 0 FFAFRN C[NH2+]C[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CCC2)C1 ZINC000005852424 204226870 /nfs/dbraw/zinc/22/68/70/204226870.db2.gz ZURLLGTYXODNBE-LBPRGKRZSA-N 0 0 373.428 2.610 1 0 FFAFRN Cc1cc(O)c2c(=O)c3c(c(C[C@@H](O)C(C)(C)O)c-2o1)OC(C)(C)C=C3 ZINC000006069569 204236436 /nfs/dbraw/zinc/23/64/36/204236436.db2.gz RYQFQWNLOIXOQQ-CQSZACIVSA-N 0 0 360.406 2.666 1 0 FFAFRN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2ccccc2C1=O ZINC000006484683 204249532 /nfs/dbraw/zinc/24/95/32/204249532.db2.gz GHTLZEXBRLQMFS-OAHLLOKOSA-N 0 0 369.373 2.604 1 0 FFAFRN C/C=C/Cn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c1ncnc2N ZINC000013839107 204556703 /nfs/dbraw/zinc/55/67/03/204556703.db2.gz ZAFMHPQRCYVTLV-AATRIKPKSA-N 0 0 369.425 2.601 1 0 FFAFRN NC(=O)CN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000028020141 204872621 /nfs/dbraw/zinc/87/26/21/204872621.db2.gz WLUBUOCSDSVUKG-QUCCMNQESA-N 0 0 371.431 2.644 1 0 FFAFRN CCCS(=O)(=O)C[C@](C)(O)c1nc2cc(Cl)c(Cl)cc2n1C ZINC000028890431 204891560 /nfs/dbraw/zinc/89/15/60/204891560.db2.gz CCIATXDJVAYJDO-AWEZNQCLSA-N 0 0 365.282 2.912 1 0 FFAFRN Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn21 ZINC000038494590 205041538 /nfs/dbraw/zinc/04/15/38/205041538.db2.gz PTHJOKZGPLNYAC-UHFFFAOYSA-N 0 0 355.405 2.966 1 0 FFAFRN COc1ccc(C(=O)N2CCN(C(=O)c3ccc(OC)cc3)C2=S)cc1 ZINC000040395208 205069640 /nfs/dbraw/zinc/06/96/40/205069640.db2.gz CUWSKEMXMOLGBY-UHFFFAOYSA-N 0 0 370.430 2.587 1 0 FFAFRN COCc1nnc(-c2cnc(-c3ccccc3)cn2)n1-c1ccc(OC)nc1 ZINC000040880889 205084022 /nfs/dbraw/zinc/08/40/22/205084022.db2.gz CEKVKDRXUDAAKU-UHFFFAOYSA-N 0 0 374.404 2.941 1 0 FFAFRN COc1ccc(C2=NN(C(C)=O)[C@H](c3cc(OC)cc(OC)c3)O2)cc1 ZINC000045253011 205118515 /nfs/dbraw/zinc/11/85/15/205118515.db2.gz YWNKQWTWCLRXOZ-IBGZPJMESA-N 0 0 356.378 2.952 1 0 FFAFRN CNC(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl ZINC000045298760 205118683 /nfs/dbraw/zinc/11/86/83/205118683.db2.gz KZLKGXVYAZMFKX-UHFFFAOYSA-N 0 0 351.765 2.974 1 0 FFAFRN COc1ccc(-n2c(C)nnc2N2CC(Oc3cc(F)ccc3C)C2)cn1 ZINC000045374070 205120873 /nfs/dbraw/zinc/12/08/73/205120873.db2.gz MKZDOQYJCPTCKZ-UHFFFAOYSA-N 0 0 369.400 2.694 1 0 FFAFRN COc1ccc2occ(CSC(=S)N3CCOCC3)c(=O)c2c1 ZINC000042966824 205099552 /nfs/dbraw/zinc/09/95/52/205099552.db2.gz XQKRMVBJYKZFLV-UHFFFAOYSA-N 0 0 351.449 2.652 1 0 FFAFRN CCOP(=O)(OCC)[C@@H](O)c1cc2cc(OC)ccc2n2nnnc12 ZINC000049053255 205169178 /nfs/dbraw/zinc/16/91/78/205169178.db2.gz ZHYIIBYJIHBFCA-OAHLLOKOSA-N 0 0 366.314 2.543 1 0 FFAFRN CCOP(=O)(OCC)[C@H](O)c1cc2ccc(OC)cc2n2nnnc12 ZINC000049125554 205169790 /nfs/dbraw/zinc/16/97/90/205169790.db2.gz QJCKRDJQKCURGZ-HNNXBMFYSA-N 0 0 366.314 2.543 1 0 FFAFRN O=C(C[C@H]1C(=O)OC[C@@H]2CCCCN21)Nc1ccccc1C(F)(F)F ZINC000059866953 205283318 /nfs/dbraw/zinc/28/33/18/205283318.db2.gz NWFBQPPWHUJOKI-FZMZJTMJSA-N 0 0 356.344 2.814 3 0 FFAFRN C[C@@]1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)Cc1cccs1 ZINC000061906269 205289074 /nfs/dbraw/zinc/28/90/74/205289074.db2.gz JUHKLMILKBKLHS-SFHVURJKSA-N 0 0 358.419 2.649 3 0 FFAFRN C[C@H]1CN(C2=Cc3ccccc3Cn3ccnc32)C[C@H](C)[NH+]1CCC(=O)[O-] ZINC000058582058 205277812 /nfs/dbraw/zinc/27/78/12/205277812.db2.gz ZXFALDNPMLUADA-HOTGVXAUSA-N 0 0 366.465 2.612 1 0 FFAFRN COc1cc2nncc(-c3cnc(NC(C)C)c(C(N)=O)c3)c2cc1OC ZINC000059047685 205280150 /nfs/dbraw/zinc/28/01/50/205280150.db2.gz XALLDXOZKQWODC-UHFFFAOYSA-N 0 0 367.409 2.628 1 0 FFAFRN CCCNC(=O)c1coc(NC(=O)c2ccccc2Br)n1 ZINC000084759511 205661511 /nfs/dbraw/zinc/66/15/11/205661511.db2.gz AZXRINLMXIFDRC-UHFFFAOYSA-N 0 0 352.188 2.829 1 0 FFAFRN CCN(C)c1ncnc2sc3c(ncn(-c4ccc(OC)cc4)c3=O)c21 ZINC000095562146 205788583 /nfs/dbraw/zinc/78/85/83/205788583.db2.gz PZECAZVVKYJHFH-UHFFFAOYSA-N 0 0 367.434 2.855 1 0 FFAFRN Cc1noc2c1-c1sc(C)c(C)c1C(c1cncnc1)=N[C@H]2CC(N)=O ZINC000096284473 205871403 /nfs/dbraw/zinc/87/14/03/205871403.db2.gz ULEDFSKEKOPKOV-LBPRGKRZSA-N 0 0 367.434 2.886 1 0 FFAFRN CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118917282 206103991 /nfs/dbraw/zinc/10/39/91/206103991.db2.gz AKYKYHKJUHUACD-AHALKSICSA-N 0 0 350.499 2.681 1 0 FFAFRN CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118917284 206104265 /nfs/dbraw/zinc/10/42/65/206104265.db2.gz AKYKYHKJUHUACD-WSGLSMIWSA-N 0 0 350.499 2.681 1 0 FFAFRN COc1cc2c(c(OC)c1)C(=O)O[C@@H](C)C/C=C\[C@@H](O)[C@@H](O)CC/C=C\2 ZINC000169727608 206255508 /nfs/dbraw/zinc/25/55/08/206255508.db2.gz RARIQBVDTKXPRY-BDMYRXHASA-N 0 0 362.422 2.724 1 0 FFAFRN COCCN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)OC)[C@@H]1C ZINC000169334625 206251660 /nfs/dbraw/zinc/25/16/60/206251660.db2.gz RSVJFSYTDHCFMC-ZLKJLUDKSA-N 0 0 374.359 2.596 1 0 FFAFRN CCOC(=O)C[C@@H]1SC2=NCCCN2[C@@]1(O)c1ccc(Cl)cc1 ZINC000169328068 206252370 /nfs/dbraw/zinc/25/23/70/206252370.db2.gz CVRIERYQZVPRIK-XJKSGUPXSA-N 0 0 354.859 2.615 1 0 FFAFRN COc1ccc(CC(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1OC ZINC000012600586 206293734 /nfs/dbraw/zinc/29/37/34/206293734.db2.gz CUVUPOUYAHKGCP-DZKIICNBSA-N 0 0 363.454 2.730 1 0 FFAFRN O=C1N/C(=C\c2ccccc2)C(=O)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000049807622 221028200 /nfs/dbraw/zinc/02/82/00/221028200.db2.gz DFKKXVQJUSCFTO-UVTDQMKNSA-N 0 0 362.794 2.622 1 0 FFAFRN O=C1NCCCN1c1ccc(S(=O)(=O)Oc2ccc(F)cc2)cc1 ZINC000072107638 136141853 /nfs/dbraw/zinc/14/18/53/136141853.db2.gz QVCHTACETVZXSS-UHFFFAOYSA-N 0 0 350.371 2.513 1 0 FFAFRN O=C([C@H](O)c1ccc(Cl)cc1)N1CCN(c2ccc3n[nH]cc3c2)CC1 ZINC000028891539 136153548 /nfs/dbraw/zinc/15/35/48/136153548.db2.gz SXIQBPDOSGYNFP-GOSISDBHSA-N 0 0 370.840 2.599 1 0 FFAFRN COC(=O)N1CCCc2cc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@@H]4C3=O)ccc21 ZINC000017994565 536426533 /nfs/dbraw/zinc/42/65/33/536426533.db2.gz XVVQDTGGYZKKAW-RMHZUWNSSA-N 0 0 352.390 2.517 2 0 FFAFRN COc1cc([C@H]2OC[C@@H](Cc3ccc4c(c3)OCO4)[C@@H]2CO)ccc1O ZINC000014642227 571717056 /nfs/dbraw/zinc/71/70/56/571717056.db2.gz GRYMYKQGSSTJBA-QEEYODRMSA-N 0 0 358.390 2.668 1 0 endogenous,in-man FFAFRN CC(C)CCC[C@]1(C)Oc2cc3oc(CO)cc(O)c-3c(=O)c2C[C@H]1O ZINC000085593589 291057361 /nfs/dbraw/zinc/05/73/61/291057361.db2.gz GCJJPODJRMDCOL-XLIONFOSSA-N 0 0 362.422 2.872 1 0 biogenic,in-vitro FFAFRN O[C@H]1[C@H](n2c(Cl)nc3cc(Cl)c(Cl)cc32)O[C@H](CF)[C@H]1O ZINC000003827192 204111824 /nfs/dbraw/zinc/11/18/24/204111824.db2.gz KMZHIEXZPXLLJK-GWOFURMSSA-N 0 0 355.580 2.585 1 0 FFAFRN CN1C(=O)c2ccccc2[C@H](C(=O)NC[C@@H]2CCCO2)[C@@H]1c1cccs1 ZINC000003895564 204112989 /nfs/dbraw/zinc/11/29/89/204112989.db2.gz PEKCMECYPPYYMG-KKXDTOCCSA-N 0 0 370.474 2.954 1 0 FFAFRN CC(C)Cn1cc(C(=O)N2CCOCC2)c2c3ccccc3n(C)c2c1=O ZINC000003909726 204115793 /nfs/dbraw/zinc/11/57/93/204115793.db2.gz 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/nfs/dbraw/zinc/70/26/29/526702629.db2.gz XBXOXEDGRNEKEV-UHFFFAOYSA-N 0 0 366.356 2.728 1 0 FFAFRN C[C@H]1CC(=O)N(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1=O ZINC000028524588 581097763 /nfs/dbraw/zinc/09/77/63/581097763.db2.gz XKQFRDLXFMGRRR-NSHDSACASA-N 0 0 365.364 2.552 1 0 FFAFRN COc1c2c3c(nccc3c(OC)c1OC)-c1c-2ccc(O)c(=O)c1OC ZINC000003644363 291061272 /nfs/dbraw/zinc/06/12/72/291061272.db2.gz VEZOPPGUPLMWKT-UHFFFAOYSA-N 0 0 367.357 2.982 1 0 biogenic,in-vitro FFAFRN COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@@H]2CO)ccc1O ZINC000005999110 291061665 /nfs/dbraw/zinc/06/16/65/291061665.db2.gz MHXCIKYXNYCMHY-BXTJHSDWSA-N 0 0 360.406 2.654 1 0 biogenic,in-vitro FFAFRN CN(C(=O)c1cccc(NCC(=O)[O-])c1)[C@H](C[NH+](C)C)c1ccccc1 ZINC000063882360 212035926 /nfs/dbraw/zinc/03/59/26/212035926.db2.gz QNUIMJRCFVOTTC-GOSISDBHSA-N 0 0 355.438 2.558 1 0 FFAFRN CC[C@@H]1c2c[nH]nc2C(=O)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049035056 211881106 /nfs/dbraw/zinc/88/11/06/211881106.db2.gz INJZOGFTQYTLTF-GFCCVEGCSA-N 0 0 373.356 2.767 1 0 FFAFRN CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)C(F)(F)F ZINC000029123394 211504200 /nfs/dbraw/zinc/50/42/00/211504200.db2.gz IRJXEJHJNCVKGL-ZJUUUORDSA-N 0 0 354.369 2.562 1 0 FFAFRN c1ccc(COC2(OCc3ccccc3)C[C@@H]3O[C@H]2[C@@H]2NN=N[C@H]23)cc1 ZINC000017210254 211183442 /nfs/dbraw/zinc/18/34/42/211183442.db2.gz USZKXDLHMKNUDS-OKYOBFRVSA-N 0 0 351.406 2.995 1 0 FFAFRN COc1cc2ncnc(N3CC[C@@H](Oc4ccccn4)C3)c2cc1OC ZINC000014956467 211107271 /nfs/dbraw/zinc/10/72/71/211107271.db2.gz CEPHQHUNHIGGLV-CYBMUJFWSA-N 0 0 352.394 2.700 1 0 FFAFRN C[C@@H](Sc1n[nH]c(=O)n1Cc1ccccc1)C(=O)N[C@@H]1CCCC[C@H]1C ZINC000012917249 211007926 /nfs/dbraw/zinc/00/79/26/211007926.db2.gz LMFDKCSDDVFKPH-IIAWOOMASA-N 0 0 374.510 2.795 1 0 FFAFRN CCOC(=O)[C@H](C)NC(=O)c1cc2c(s1)c1cc(C)ccc1[nH]c2=O ZINC000006739392 210693461 /nfs/dbraw/zinc/69/34/61/210693461.db2.gz HNXYTAOPLZCYMU-JTQLQIEISA-N 0 0 358.419 2.733 1 0 FFAFRN O=C([O-])c1[nH]c2ccccc2c1CC(=O)NCCC[NH+]1CCCCCC1 ZINC000002461791 210399294 /nfs/dbraw/zinc/39/92/94/210399294.db2.gz BPMJQUCIXWYIJL-UHFFFAOYSA-N 0 0 357.454 2.791 1 0 FFAFRN NC(=O)[C@@H]1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1 ZINC000066260111 221244186 /nfs/dbraw/zinc/24/41/86/221244186.db2.gz MQZMOJGPULPIFR-LPHOPBHVSA-N 0 0 350.447 2.728 1 0 FFAFRN CC1(C)Oc2ccccc2[C@@H]2C1=CCn1c(=O)n(-c3ccccc3)c(=O)n12 ZINC000072107917 221405718 /nfs/dbraw/zinc/40/57/18/221405718.db2.gz MGZBWEORPRHZEM-GOSISDBHSA-N 0 0 361.401 2.501 1 0 FFAFRN Cc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(C)c1C ZINC000072110011 221406598 /nfs/dbraw/zinc/40/65/98/221406598.db2.gz WODJHXZGNNZDRK-UHFFFAOYSA-N 0 0 360.435 2.909 1 0 FFAFRN CC(=O)N1c2ccccc2Sc2ccc([C@@]3(O)CN(C)CCO3)cc21 ZINC000169307104 132261373 /nfs/dbraw/zinc/26/13/73/132261373.db2.gz GJJOJGCFEWDZKW-LJQANCHMSA-N 0 0 356.447 2.943 1 0 FFAFRN O=C(CS(=O)(=O)c1c[nH]c2ccccc21)N1CCCc2ccccc21 ZINC000002461661 132383526 /nfs/dbraw/zinc/38/35/26/132383526.db2.gz BAMMQNIXCASUNC-UHFFFAOYSA-N 0 0 354.431 2.921 3 0 FFAFRN O=C(c1ccoc1)N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1 ZINC000061969209 136132692 /nfs/dbraw/zinc/13/26/92/136132692.db2.gz MGOQYHQSWJHPNP-LJQANCHMSA-N 0 0 357.429 2.846 3 0 FFAFRN Cc1csc2c1ncnc2N1CCN[C@@H](C(=O)Nc2ccc(F)cc2)C1 ZINC000072156807 136143172 /nfs/dbraw/zinc/14/31/72/136143172.db2.gz QJTLAUSNKCYMEL-CQSZACIVSA-N 0 0 371.441 2.556 1 0 FFAFRN CC(=O)c1cc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cnc2[nH]1 ZINC000072323847 136144285 /nfs/dbraw/zinc/14/42/85/136144285.db2.gz JFLHCKNIPRNYFO-UHFFFAOYSA-N 0 0 366.396 2.867 2 0 FFAFRN C[C@@H]1NC(=O)C(c2ccc(F)cc2)=C1c1cc(F)c2c(c1)NC(=O)CO2 ZINC000096283362 222110891 /nfs/dbraw/zinc/11/08/91/222110891.db2.gz QKZAWMWPTSDSCF-VIFPVBQESA-N 0 0 356.328 2.725 1 0 FFAFRN C[C@@H]1[C@H](C)[C@@H]1C(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)OCc1ccccc1 ZINC000100915857 222256767 /nfs/dbraw/zinc/25/67/67/222256767.db2.gz UOZDCCIXXAQPLF-WHKCWQGWSA-N 0 0 370.449 2.673 1 0 FFAFRN CCC[C@H](O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O ZINC000103231531 222326782 /nfs/dbraw/zinc/32/67/82/222326782.db2.gz RTMMCCSLSGGTDP-LURJTMIESA-N 0 0 370.981 2.806 1 0 FFAFRN CCNC(=O)Nc1nc2cc(-c3cncnc3)c(=O)n(C(C)C)c2s1 ZINC000103263652 222329413 /nfs/dbraw/zinc/32/94/13/222329413.db2.gz UCIJIBKSJFYGEO-UHFFFAOYSA-N 0 0 358.427 2.637 1 0 FFAFRN COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1OC(F)F ZINC000103064943 222319830 /nfs/dbraw/zinc/31/98/30/222319830.db2.gz IYTRTYNYAQQBCM-CYBMUJFWSA-N 0 0 354.309 2.930 1 0 FFAFRN C[C@@H]1CCC[C@H](NC(=O)CCCn2ncn3c4ccoc4cc3c2=O)[C@H]1C ZINC000105459095 222369211 /nfs/dbraw/zinc/36/92/11/222369211.db2.gz FFXAWHZUOJBTLU-ILXRZTDVSA-N 0 0 370.453 2.963 3 0 FFAFRN COc1cc(OC)c(C(=O)c2c(OC)cc(OC)c(C)c2O)c(O)c1C ZINC000013378070 560215659 /nfs/dbraw/zinc/21/56/59/560215659.db2.gz FNFOIDHLNJBEGD-UHFFFAOYSA-N 0 0 362.378 2.980 1 0 biogenic,in-vitro FFAFRN CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1 ZINC000040423480 581091545 /nfs/dbraw/zinc/09/15/45/581091545.db2.gz IXMNYLMWWGRTJQ-UHFFFAOYSA-N 0 0 352.398 2.698 1 0 FFAFRN Nc1nc(-c2cccc(N3CCC(=O)CC3)c2)cc2nc(-c3ccco3)nn21 ZINC000028116185 581093549 /nfs/dbraw/zinc/09/35/49/581093549.db2.gz AHQGDBSNVPNSCB-UHFFFAOYSA-N 0 0 374.404 2.803 1 0 FFAFRN NC(=O)c1c(N)n(-c2ccc(F)cc2)c2cc(-c3ccncc3)ccc2c1=O ZINC000000585622 210249085 /nfs/dbraw/zinc/24/90/85/210249085.db2.gz YCPHWKVVKDFNGI-UHFFFAOYSA-N 0 0 374.375 2.873 1 0 FFAFRN O[C@H]1O[C@H](c2ccc3c(c2)OCO3)[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@H]21 ZINC000013572740 210181742 /nfs/dbraw/zinc/18/17/42/210181742.db2.gz AWLJZFUREZNLGG-SBNAJNSHSA-N 0 0 370.357 2.538 3 0 FFAFRN CCCOc1c2c(cc3oc(CO)cc(=O)c31)O[C@H]1[C@@H]2CCC[C@@]1(C)O ZINC000085594482 291058901 /nfs/dbraw/zinc/05/89/01/291058901.db2.gz WNRWNWFOYJAQIH-OITMNORJSA-N 0 0 360.406 2.854 1 0 biogenic,in-vitro FFAFRN COc1ccc([C@H]2c3ccc4cccnc4c3O[C@@H]3N=CNC(=O)[C@@H]32)cc1 ZINC000064453640 212038956 /nfs/dbraw/zinc/03/89/56/212038956.db2.gz FDDPSZVKVPUOOD-FIKGOQFSSA-N 0 0 359.385 2.868 1 0 FFAFRN O=C(c1cccs1)c1cnn2c1n[n+]([O-])c1ccc(C(F)(F)F)cc12 ZINC000064447781 212037264 /nfs/dbraw/zinc/03/72/64/212037264.db2.gz LXVYVEUUCVVNQQ-UHFFFAOYSA-N 0 0 364.308 2.827 1 0 FFAFRN CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1 ZINC000061908927 212026592 /nfs/dbraw/zinc/02/65/92/212026592.db2.gz JIJAAJFMDWPMPJ-GFCCVEGCSA-N 0 0 358.360 2.964 3 0 FFAFRN CCCNC(=O)[C@]1(C)CCCN(C(=O)c2cccc(OC(C)=O)c2C)C1 ZINC000061896217 212026365 /nfs/dbraw/zinc/02/63/65/212026365.db2.gz VWVJCALXGMGZNC-HXUWFJFHSA-N 0 0 360.454 2.689 3 0 FFAFRN NC(=O)c1ccc(-c2cc(-c3scc4c3OCCO4)cnc2N)cc1 ZINC000045386294 211818815 /nfs/dbraw/zinc/81/88/15/211818815.db2.gz AWUXFIAHZKNRJF-UHFFFAOYSA-N 0 0 353.403 2.929 1 0 in-vitro FFAFRN CCCCc1nc2c(c(F)cc3c(=O)c(C(=O)NC)cn(CC)c23)n1C ZINC000040414003 211744531 /nfs/dbraw/zinc/74/45/31/211744531.db2.gz IDKBQAVVERCRLD-UHFFFAOYSA-N 0 0 358.417 2.749 1 0 FFAFRN CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccco2)nc1 ZINC000029038947 211502233 /nfs/dbraw/zinc/50/22/33/211502233.db2.gz FMAVVMZIHYEYHB-UHFFFAOYSA-N 0 0 357.313 2.950 1 0 FFAFRN COC(=O)c1ccc(-c2ccc(-c3cn(CNC(C)=O)oc3=O)cc2)cc1 ZINC000028524675 211492045 /nfs/dbraw/zinc/49/20/45/211492045.db2.gz AHAQLAMEKJXGOL-UHFFFAOYSA-N 0 0 366.373 2.656 1 0 FFAFRN CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCc2ccccc2C1 ZINC000020574874 211288431 /nfs/dbraw/zinc/28/84/31/211288431.db2.gz PHPBAFVKSHVUGK-UHFFFAOYSA-N 0 0 362.451 2.555 1 0 FFAFRN Fc1ccc([C@]2(CNc3ccc(Oc4nn[nH]n4)cc3)CCOC2)cc1 ZINC000019739956 211250905 /nfs/dbraw/zinc/25/09/05/211250905.db2.gz SCGZJSOFKXDBMP-SFHVURJKSA-N 0 0 355.373 2.901 1 0 FFAFRN CCCC[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(NC)n1)C(N)=O ZINC000013759716 211058049 /nfs/dbraw/zinc/05/80/49/211058049.db2.gz MEUJEXCPMKJKPI-CQSZACIVSA-N 0 0 370.482 2.993 1 0 FFAFRN CC(C)n1cnc2c1nc(NCCCO)nc2NCc1cccc(O)c1 ZINC000013819455 211061602 /nfs/dbraw/zinc/06/16/02/211061602.db2.gz QPTBELAWJUCTND-UHFFFAOYSA-N 0 0 356.430 2.519 1 0 FFAFRN COc1ccnc(-n2ccnc2[S@](=O)Cc2ccccc2N(C)C)c1 ZINC000013746107 211056023 /nfs/dbraw/zinc/05/60/23/211056023.db2.gz BMQIBDSKDKZQRI-VWLOTQADSA-N 0 0 356.451 2.650 1 0 FFAFRN O=C([O-])CCCCCNC(=O)N1CCC2(CCN(c3cc[nH+]cc3)C2)CC1 ZINC000013440566 211034692 /nfs/dbraw/zinc/03/46/92/211034692.db2.gz YPSKAALBPPNZBC-UHFFFAOYSA-N 0 0 374.485 2.729 1 0 FFAFRN NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1-c1ccccc1 ZINC000013441391 211033784 /nfs/dbraw/zinc/03/37/84/211033784.db2.gz ZLVIQUHAKCYTKW-HXUWFJFHSA-N 0 0 372.424 2.749 1 0 FFAFRN CC(C)COc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1 ZINC000001494259 210356045 /nfs/dbraw/zinc/35/60/45/210356045.db2.gz SSIHAOHQIDQQSN-UHFFFAOYSA-N 0 0 363.361 2.724 1 0 FFAFRN Cn1c(=O)c(Cc2ccccc2F)cc2cnc(NC3CCOCC3)nc21 ZINC000071715457 221355958 /nfs/dbraw/zinc/35/59/58/221355958.db2.gz MEQQGUQIYFTMKE-UHFFFAOYSA-N 0 0 368.412 2.649 1 0 FFAFRN COc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H](O)[C@@H]2O)c1 ZINC000072134918 221416140 /nfs/dbraw/zinc/41/61/40/221416140.db2.gz ALNBBVCAIQVVKF-OWCLPIDISA-N 0 0 351.196 2.986 1 0 FFAFRN COc1cc2c(cc1OC)C1=NN(C(N)=S)[C@H](c3ccccc3)[C@@H]1C2 ZINC000072184190 221450455 /nfs/dbraw/zinc/45/04/55/221450455.db2.gz DGYQFSRCYSJUTM-RDTXWAMCSA-N 0 0 353.447 2.881 1 0 FFAFRN C[C@@H]1CN(c2ccc3c(=O)c(C(=O)[O-])cn(C(C)(C)C)c3c2)C[C@@H](C)[NH2+]1 ZINC000103282157 132237309 /nfs/dbraw/zinc/23/73/09/132237309.db2.gz FUKRPRFEHOSVRT-CHWSQXEVSA-N 0 0 357.454 2.641 1 0 FFAFRN Oc1cc(O)cc(-c2nc3c4cccnc4oc3c(N3CCOCC3)n2)c1 ZINC000103256468 132237349 /nfs/dbraw/zinc/23/73/49/132237349.db2.gz XGGJRXOHVXJAGB-UHFFFAOYSA-N 0 0 364.361 2.686 1 0 FFAFRN Cc1ccc(S(=O)(=O)c2nc3ccccc3nc2N2CCOCC2)cc1 ZINC000169324540 132261452 /nfs/dbraw/zinc/26/14/52/132261452.db2.gz VVPNDDQSXWJROI-UHFFFAOYSA-N 0 0 369.446 2.608 1 0 FFAFRN COC(=O)c1ccc(C[C@]2(C(=O)OC)CC(=O)O[C@@H]2c2ccccc2)cc1 ZINC000073158025 221559330 /nfs/dbraw/zinc/55/93/30/221559330.db2.gz WYUFFOSVVBIDQL-NQIIRXRSSA-N 0 0 368.385 2.863 1 0 FFAFRN COc1cc(-n2nnnc2-c2ccc(C(C)=O)cc2)cc(OC)c1OC ZINC000082155386 221707212 /nfs/dbraw/zinc/70/72/12/221707212.db2.gz CRACXXDPIPFFDF-UHFFFAOYSA-N 0 0 354.366 2.558 1 0 FFAFRN CC(C)N1C(=O)[C@@H](Oc2ccccc2)[C@H]1c1ccc(S(C)(=O)=O)cc1 ZINC000098083991 222226882 /nfs/dbraw/zinc/22/68/82/222226882.db2.gz QGBAWXKTUGBPFG-MSOLQXFVSA-N 0 0 359.447 2.829 1 0 FFAFRN CN1C=CCC(C(=O)NCCc2ccc([125I])cc2)=C1 ZINC000102312009 222293416 /nfs/dbraw/zinc/29/34/16/222293416.db2.gz WGKJHLQCMOZBEZ-RFLHHMENSA-N 0 0 366.219 2.683 1 0 FFAFRN C[C@@]1(c2nnnn2C2CCCC2)CCC(=O)N1c1ccc2c(c1)OCCO2 ZINC000169303788 222558802 /nfs/dbraw/zinc/55/88/02/222558802.db2.gz GWHZRCAUOGRBPH-IBGZPJMESA-N 0 0 369.425 2.602 3 0 FFAFRN Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)NCC2CCCCC2)c1C ZINC000006509439 506485698 /nfs/dbraw/zinc/48/56/98/506485698.db2.gz YEWKRWOYJCNILQ-UHFFFAOYSA-N 0 0 366.527 2.895 3 0 FFAFRN C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000013643008 581094923 /nfs/dbraw/zinc/09/49/23/581094923.db2.gz RLTFKHPSPUGIRA-GFCCVEGCSA-N 0 0 374.466 2.569 1 0 FFAFRN CCOC(=O)C(C)(C)C(=O)N1CCS[C@@H]1COc1ccccc1OC ZINC000027562515 210244245 /nfs/dbraw/zinc/24/42/45/210244245.db2.gz BBCSPZIDOSQDPM-OAHLLOKOSA-N 0 0 367.467 2.565 1 0 FFAFRN CC1(C)Oc2c(O)cc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)cc2C[C@@H]1O ZINC000005765532 210231366 /nfs/dbraw/zinc/23/13/66/210231366.db2.gz ASQDBJSRWIDYKK-RDJZCZTQSA-N 0 0 372.373 2.584 1 0 FFAFRN CCO[C@@H]1C[C@@H]2c3c(cc(OC)c4c5c(c(=O)oc34)C(=O)CC5)O[C@@H]2O1 ZINC000013308654 291059315 /nfs/dbraw/zinc/05/93/15/291059315.db2.gz PPRSMUWPTLLGMJ-KLSHDWIQSA-N 0 0 358.346 2.516 1 0 endogenous,in-man FFAFRN CN1Cc2c3c(ccc2[C@@]2(C)[C@@H](O)Cc4cc5c(cc4[C@H]12)OCO5)OCO3 ZINC000033830928 291060056 /nfs/dbraw/zinc/06/00/56/291060056.db2.gz IQUGPRHKZNCHGC-JBACZVJFSA-N 0 0 367.401 2.505 1 0 biogenic,in-vitro FFAFRN C[C@@H]1CN(C2=Cc3ccccc3Cn3ccnc32)C[C@H](C)[N@H+]1CCC(=O)[O-] ZINC000064373493 212037807 /nfs/dbraw/zinc/03/78/07/212037807.db2.gz ZXFALDNPMLUADA-IYBDPMFKSA-N 0 0 366.465 2.612 1 0 FFAFRN COc1cc(NCc2ccncc2)c(C(=O)Nc2ncccn2)cc1OC 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ZINC000064446686 221145763 /nfs/dbraw/zinc/14/57/63/221145763.db2.gz LROJDEYJWCCVCX-ARFHVFGLSA-N 0 0 372.471 2.673 1 0 FFAFRN C[C@H](Oc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1 ZINC000066124543 221242393 /nfs/dbraw/zinc/24/23/93/221242393.db2.gz HKTKPNWKGKKNNU-LBPRGKRZSA-N 0 0 367.361 2.914 1 0 FFAFRN C[C@@H]1NC(c2cc[nH]c(=O)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 ZINC000071295220 221340551 /nfs/dbraw/zinc/34/05/51/221340551.db2.gz JCZGGLMZFMKEMJ-YUNKPMOVSA-N 0 0 366.371 2.730 1 0 FFAFRN COc1ccccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O ZINC000095565558 132215599 /nfs/dbraw/zinc/21/55/99/132215599.db2.gz ICIOFWMMRXLUJM-UHFFFAOYSA-N 0 0 362.788 2.863 1 0 FFAFRN Cc1ccc2c(c1)N(CC(=O)N1CCCC[C@@H]1c1cccnc1)C(=O)CO2 ZINC000001328682 132381604 /nfs/dbraw/zinc/38/16/04/132381604.db2.gz RUNQLAQIGYOBGP-QGZVFWFLSA-N 0 0 365.433 2.869 3 0 FFAFRN Cc1ccc(OS(=O)(=O)c2ccc(N3CCCNC3=O)cc2)c(C)c1 ZINC000072110405 136141885 /nfs/dbraw/zinc/14/18/85/136141885.db2.gz QAFYSPUGUYPYOV-UHFFFAOYSA-N 0 0 360.435 2.991 1 0 FFAFRN CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(N)=O)ccc1-2 ZINC000096269675 222106651 /nfs/dbraw/zinc/10/66/51/222106651.db2.gz XTPGPDAICNYURS-UHFFFAOYSA-N 0 0 355.423 2.683 1 0 FFAFRN O=C(N1C[C@H]2CN(c3cnccn3)C[C@H]2C1)C12CC3CC(CC(C3)C1)C2 ZINC000096283280 222110813 /nfs/dbraw/zinc/11/08/13/222110813.db2.gz QOUWYJJHAXVSLC-MFCSDITOSA-N 0 0 352.482 2.588 1 0 FFAFRN O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2 ZINC000103276024 222330984 /nfs/dbraw/zinc/33/09/84/222330984.db2.gz CRYMDEDOGKKRIT-LBPRGKRZSA-N 0 0 365.311 2.882 1 0 FFAFRN O=C1c2[nH]c3cc(-c4cccs4)nn3c(=O)c2CN1Cc1ccccc1 ZINC000101451154 222275557 /nfs/dbraw/zinc/27/55/57/222275557.db2.gz AREIUJMITXIHDY-UHFFFAOYSA-N 0 0 362.414 2.907 1 0 FFAFRN O=C1[N-]C(=O)N(CCc2ccccc2)C(=O)C1=C([O-])C=Cc1ccccc1 ZINC000101816885 222286166 /nfs/dbraw/zinc/28/61/66/222286166.db2.gz FXQYSNXQELVSLT-DFQUBZKKSA-N 0 0 362.385 2.833 3 0 aggregator FFAFRN CO[C@@]1(C)CCc2c([nH]nc2C(=O)Nc2cnn(Cc3ccccc3)c2)C1 ZINC000169329941 222562336 /nfs/dbraw/zinc/56/23/36/222562336.db2.gz QTGPFHRVNUSSMG-FQEVSTJZSA-N 0 0 365.437 2.801 1 0 FFAFRN COc1cc(/C=C(\C)C(=O)N2CCC=C(Cl)C2=O)cc(OC)c1OC ZINC000169331808 222562737 /nfs/dbraw/zinc/56/27/37/222562737.db2.gz WDEMTNBDARYAIM-DHZHZOJOSA-N 0 0 365.813 2.997 1 0 FFAFRN COCCN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)OC)[C@@H]1C ZINC000169334621 222563589 /nfs/dbraw/zinc/56/35/89/222563589.db2.gz RSVJFSYTDHCFMC-LEWSCRJBSA-N 0 0 374.359 2.596 1 0 FFAFRN [NH3+][C@@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000069487723 574416182 /nfs/dbraw/zinc/41/61/82/574416182.db2.gz RNMSHTFOLZWYIU-INIZCTEOSA-N 0 0 351.406 2.682 1 0 endogenous,in-vitro FFAFRN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)[O-] ZINC000100388550 574418343 /nfs/dbraw/zinc/41/83/43/574418343.db2.gz JFDHYIOPTBSRBC-MRXNPFEDSA-N 0 0 351.406 2.682 1 0 endogenous,in-vitro FFAFRN Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1 ZINC000028950556 581092849 /nfs/dbraw/zinc/09/28/49/581092849.db2.gz 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COc1c2c(cc3oc(-c4ccc5c(c4)OCO5)c(OC)c(=O)c31)OCO2 ZINC000001647149 219414064 /nfs/dbraw/zinc/41/40/64/219414064.db2.gz FMZYQDFWORSVBZ-UHFFFAOYSA-N 0 0 370.313 2.935 1 0 FFAFRN Cc1cc(-c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)on1 ZINC000003986856 219533290 /nfs/dbraw/zinc/53/32/90/219533290.db2.gz UYUSCBFTOMYJQX-ZDUSSCGKSA-N 0 0 357.345 2.714 1 0 FFAFRN COC(=O)/C(=C\C[C@@H]1[C@@]2(CO2)CC[C@H]2C(C)(C)[C@@H](O)CC[C@@]21C)[C@H]1CO1 ZINC000095486147 291060096 /nfs/dbraw/zinc/06/00/96/291060096.db2.gz DQKIVJKTAXWJRV-WRMCWFQFSA-N 0 0 364.482 2.857 1 0 biogenic,in-vitro FFAFRN COc1ccc2c(c1O)-c1c(OC)c3c(c4c1[C@H](C2)N(C)CC4)OCO3 ZINC000014616197 291062528 /nfs/dbraw/zinc/06/25/28/291062528.db2.gz WVFYXDXLDUXBOO-LBPRGKRZSA-N 0 0 355.390 2.890 1 0 biogenic,in-vitro FFAFRN COc1ccccc1NCCC(=O)OCC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C ZINC000012600973 220011841 /nfs/dbraw/zinc/01/18/41/220011841.db2.gz WVYFKIUQDUFWCQ-JYJNAYRXSA-N 0 0 362.470 2.981 1 0 FFAFRN Cc1nc(C(=O)N2CCOCC2)sc1[C@@]1(C)CC(c2ccccc2)=NO1 ZINC000013478244 220070281 /nfs/dbraw/zinc/07/02/81/220070281.db2.gz GXNXQOLLARWYAR-LJQANCHMSA-N 0 0 371.462 2.964 3 0 FFAFRN O[C@@H]1O[C@H](c2ccc3c(c2)OCO3)[C@H]2CO[C@H](c3ccc4c(c3)OCO4)[C@@H]12 ZINC000013572737 220076592 /nfs/dbraw/zinc/07/65/92/220076592.db2.gz AWLJZFUREZNLGG-LYKZECMFSA-N 0 0 370.357 2.538 3 0 biogenic,in-vitro FFAFRN COc1ccc(CNc2ccc3c(c2)c(=O)n(C)c(=O)n3CC(C)C)cc1 ZINC000013603210 220078178 /nfs/dbraw/zinc/07/81/78/220078178.db2.gz OLFZQUABMOBPHC-UHFFFAOYSA-N 0 0 367.449 2.977 1 0 FFAFRN COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Cl)ccc2NC1=O ZINC000013860478 220098041 /nfs/dbraw/zinc/09/80/41/220098041.db2.gz ISCVOCJAPVYKDF-HNNXBMFYSA-N 0 0 357.797 2.846 1 0 FFAFRN COc1c(O)c2cc(c1OC)-c1cc(ccc1O)C[C@@H](O)C(=O)CCCC2 ZINC000014611806 220128473 /nfs/dbraw/zinc/12/84/73/220128473.db2.gz MZTZAESUYFUQBV-GOSISDBHSA-N 0 0 372.417 2.981 1 0 endogenous,in-man FFAFRN Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@H](C)c2cccs2)cc1 ZINC000015935829 220172562 /nfs/dbraw/zinc/17/25/62/220172562.db2.gz ITVDLDCWTKXPOR-CHWSQXEVSA-N 0 0 352.481 2.601 3 0 FFAFRN COc1ccc(-c2cc(N)n(S(=O)(=O)c3ccc(F)c(C)c3)n2)cc1 ZINC000020330784 220322059 /nfs/dbraw/zinc/32/20/59/220322059.db2.gz MFWYYWOINJHALU-UHFFFAOYSA-N 0 0 361.398 2.825 1 0 FFAFRN CC(C)(C)n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CCOCC1 ZINC000026438651 220514240 /nfs/dbraw/zinc/51/42/40/220514240.db2.gz QYVJVKVNQLIHAQ-CQSZACIVSA-N 0 0 369.391 2.869 3 0 FFAFRN CC[C@H](C)[C@H](NC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1 ZINC000028114490 220558531 /nfs/dbraw/zinc/55/85/31/220558531.db2.gz VZMCSBFDWDQKHG-YOEHRIQHSA-N 0 0 355.438 2.995 1 0 FFAFRN O=C1N/C(=C\c2ccc(Cl)cc2)C(=O)N1S(=O)(=O)c1ccccc1 ZINC000049807524 221027724 /nfs/dbraw/zinc/02/77/24/221027724.db2.gz NDESLPORKCHGFF-UVTDQMKNSA-N 0 0 362.794 2.622 1 0 FFAFRN NS(=O)(=O)c1ccc(Nc2ncc3c(n2)-c2ccccc2CC3)cc1 ZINC000049046770 221017760 /nfs/dbraw/zinc/01/77/60/221017760.db2.gz HVDBCHMIMRDBOY-UHFFFAOYSA-N 0 0 352.419 2.633 1 0 FFAFRN CC[C@H]1c2c[nH]nc2C(=O)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000049035058 221018196 /nfs/dbraw/zinc/01/81/96/221018196.db2.gz INJZOGFTQYTLTF-LBPRGKRZSA-N 0 0 373.356 2.767 1 0 FFAFRN COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1 ZINC000049113853 221019161 /nfs/dbraw/zinc/01/91/61/221019161.db2.gz OFSMRZJPTZGSGH-UHFFFAOYSA-N 0 0 362.385 2.763 1 0 FFAFRN Nc1nc2ccccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000066166700 221242812 /nfs/dbraw/zinc/24/28/12/221242812.db2.gz GAWCQNPYZRKFGL-UHFFFAOYSA-N 0 0 357.313 2.754 1 0 FFAFRN C[S@@](=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 ZINC000071329834 221343762 /nfs/dbraw/zinc/34/37/62/221343762.db2.gz XKSHJVRSLGTDOV-VWLOTQADSA-N 0 0 352.419 2.716 1 0 FFAFRN COc1ccc(C2=NN(c3ccc(S(C)(=O)=O)cc3)C(=O)CC2)cc1 ZINC000096911502 132226181 /nfs/dbraw/zinc/22/61/81/132226181.db2.gz IDAOKWPYSOIAJK-UHFFFAOYSA-N 0 0 358.419 2.630 1 0 FFAFRN O=C(Nc1cccc(N2CCOCC2)c1)n1sc2ccccc2c1=O ZINC000169311120 132261552 /nfs/dbraw/zinc/26/15/52/132261552.db2.gz VRYGMTNRJQGMBD-UHFFFAOYSA-N 0 0 355.419 2.980 1 0 FFAFRN O=C1NCCCN1c1ccc(S(=O)(=O)Oc2cccc(F)c2)cc1 ZINC000072110827 136141836 /nfs/dbraw/zinc/14/18/36/136141836.db2.gz DTRYVFRXWVPSHH-UHFFFAOYSA-N 0 0 350.371 2.513 1 0 FFAFRN CN1Cc2nnc(C3CCN(c4ccccn4)CC3)n2-c2ccccc2C1 ZINC000072124266 136142141 /nfs/dbraw/zinc/14/21/41/136142141.db2.gz FMXWVYWEWRLGDS-UHFFFAOYSA-N 0 0 360.465 2.992 1 0 FFAFRN O=C(Nc1cccnc1)c1ccc2cc3n(c2c1)CC(F)(F)CNC3=O ZINC000073169966 221560884 /nfs/dbraw/zinc/56/08/84/221560884.db2.gz NWFVQQZCPWUVCO-UHFFFAOYSA-N 0 0 356.332 2.667 1 0 FFAFRN O=C(CN1C(=O)C(=O)c2ccc(Br)cc21)Nc1ccccc1 ZINC000096934396 222142999 /nfs/dbraw/zinc/14/29/99/222142999.db2.gz MCFQLCJARZBGNN-UHFFFAOYSA-N 0 0 359.179 2.617 1 0 FFAFRN O=C(C[C@@]1(O)C(=O)Nc2ccc(O)cc21)c1ccc(C(F)(F)F)cc1 ZINC000103256297 222329384 /nfs/dbraw/zinc/32/93/84/222329384.db2.gz HRJSQPLHVZVNAF-INIZCTEOSA-N 0 0 351.280 2.824 1 0 FFAFRN O=C(Nc1nccs1)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 ZINC000004823295 506396415 /nfs/dbraw/zinc/39/64/15/506396415.db2.gz RIMRKDGYTXWJAT-HGSJOUDDSA-N 0 0 365.414 2.707 1 0 FFAFRN C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2C=C[C@]1(O)C(=O)O2 ZINC000011612565 571693411 /nfs/dbraw/zinc/69/34/11/571693411.db2.gz AALLCALQGXXWNA-FJUPVDOXSA-N 0 0 358.390 2.533 1 0 endogenous,in-man FFAFRN C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]1(C)[C@@H]2[C@H]2C=C[C@]1(O)C(=O)O2 ZINC000011612569 571693458 /nfs/dbraw/zinc/69/34/58/571693458.db2.gz AALLCALQGXXWNA-VSSGAAHASA-N 0 0 358.390 2.533 1 0 endogenous,in-man FFAFRN CCN1c2ncccc2C(=O)Nc2c(C3OCCCO3)cc(OC)nc21 ZINC000005842133 581095752 /nfs/dbraw/zinc/09/57/52/581095752.db2.gz MZRQUCWCSIOHPD-UHFFFAOYSA-N 0 0 356.382 2.644 1 0 FFAFRN COC(=O)C1=C(N2CCC[C@H]2C)[C@H]2c3ccccc3S[C@@]12C(=O)OC ZINC000034819609 581097675 /nfs/dbraw/zinc/09/76/75/581097675.db2.gz KUBUYDVTPCZEOX-FRGNPEFRSA-N 0 0 359.447 2.713 1 0 FFAFRN CC/C=C\CCCCC[C@H](O)CC(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000096094942 717141029 /nfs/dbraw/zinc/14/10/29/717141029.db2.gz PKPXVGIKUXUYEF-YHLLGKTKSA-O 0 0 358.499 2.747 1 0 in-vitro FFAFRN O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)Oc1ccc2ccccc2c1 ZINC000001142970 219380596 /nfs/dbraw/zinc/38/05/96/219380596.db2.gz BTZIDJQRUXBZIL-OBMJPTGESA-N 0 0 361.397 2.942 1 0 FFAFRN CCCCNC(=O)c1nn(-c2ccccc2OC)c(=O)c2ccccc21 ZINC000002942724 219477236 /nfs/dbraw/zinc/47/72/36/219477236.db2.gz QUGLTFPRNHDPOE-UHFFFAOYSA-N 0 0 351.406 2.924 3 0 FFAFRN CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2OC2CCCC2)O1 ZINC000085594480 291057182 /nfs/dbraw/zinc/05/71/82/291057182.db2.gz KDGPOOXPFUCBJP-KRWDZBQOSA-N 0 0 360.406 2.681 1 0 biogenic,in-vitro FFAFRN COc1cc(C[C@H]2COc3cc(OC)c(OC)c(O)c3C2=O)ccc1O ZINC000013481961 291061680 /nfs/dbraw/zinc/06/16/80/291061680.db2.gz HJLHSGBGURTWAR-NSHDSACASA-N 0 0 360.362 2.558 1 0 biogenic,in-vitro FFAFRN C[C@H]1[C@H](NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)CCC[C@@H]1C ZINC000004836432 219611149 /nfs/dbraw/zinc/61/11/49/219611149.db2.gz HOLIECHQXGXZCZ-NOXMMZGTSA-N 0 0 359.422 2.913 1 0 FFAFRN CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CCC2)CC1 ZINC000004971494 219632625 /nfs/dbraw/zinc/63/26/25/219632625.db2.gz QAYAKVQGGQUQDW-UHFFFAOYSA-N 0 0 362.495 2.796 3 0 FFAFRN CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[C@](C)([NH3+])C3)cc21 ZINC000005929814 219705273 /nfs/dbraw/zinc/70/52/73/219705273.db2.gz SYQVDGICCHUKDZ-IBGZPJMESA-N 0 0 361.417 2.521 1 0 FFAFRN O=C(Cc1ccsc1)N1CC[C@@]2(C1)CCCN(Cc1cccnc1)C2=O ZINC000011822022 219934429 /nfs/dbraw/zinc/93/44/29/219934429.db2.gz CSYGYANJKMQTFB-HXUWFJFHSA-N 0 0 369.490 2.727 1 0 FFAFRN COc1ccnc(C[S@@](=O)c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 ZINC000013452108 220067955 /nfs/dbraw/zinc/06/79/55/220067955.db2.gz WYOZHYMHWOFMKP-VWLOTQADSA-N 0 0 367.333 2.596 1 0 FFAFRN O=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cccc3ccccc32)C1=O ZINC000013662238 220081507 /nfs/dbraw/zinc/08/15/07/220081507.db2.gz JDNSDTOPXLFFFM-LJQANCHMSA-N 0 0 374.440 2.658 3 0 FFAFRN COc1cc(Cc2nc3c(ncnc3N)n2CC(C)C)cc(OC)c1OC ZINC000013839077 220096803 /nfs/dbraw/zinc/09/68/03/220096803.db2.gz VYQTYIGJXLQXOZ-UHFFFAOYSA-N 0 0 371.441 2.681 1 0 FFAFRN C[C@H]1C[C@@H](O)[C@@]23COC(=O)[C@@H]2CCC[C@@H]3[C@@]12C[C@@H](c1ccoc1)OC2=O ZINC000015162142 220148530 /nfs/dbraw/zinc/14/85/30/220148530.db2.gz YIPMKFWEORGSOZ-SPLYPSPSSA-N 0 0 360.406 2.614 1 0 FFAFRN COC(=O)N1C(=O)[C@@](Cc2ccccc2)(c2ccccc2)N1C(=O)OC ZINC000015924768 220172191 /nfs/dbraw/zinc/17/21/91/220172191.db2.gz AHTCBKHTVIFTIY-LJQANCHMSA-N 0 0 354.362 2.717 3 0 FFAFRN C[C@@H](NC(=O)COC(=O)C12C[C@H]3C[C@H](CC(O)(C3)C1)C2)c1ccccc1 ZINC000018283536 220231995 /nfs/dbraw/zinc/23/19/95/220231995.db2.gz QRYVAOVRYCYIPY-UVQFAXKASA-N 0 0 357.450 2.738 1 0 FFAFRN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCOCC2)o1 ZINC000019897387 220303662 /nfs/dbraw/zinc/30/36/62/220303662.db2.gz VXPWPEJCDWXCFI-GOSISDBHSA-N 0 0 353.422 2.598 1 0 FFAFRN O=C(c1ccccc1Cl)N1CCC2(CC1)N=C(c1ccccc1)C(=O)N2 ZINC000020556371 220333983 /nfs/dbraw/zinc/33/39/83/220333983.db2.gz GQOXLGBMHYIIPI-UHFFFAOYSA-N 0 0 367.836 2.891 1 0 FFAFRN Cc1nc(-c2ccncc2)n2c1CN(C(=O)[C@H]1Cc3ccccc3O1)CC2 ZINC000020867588 220342802 /nfs/dbraw/zinc/34/28/02/220342802.db2.gz OUHVYZUQTLOHFU-LJQANCHMSA-N 0 0 360.417 2.599 1 0 FFAFRN NC(=O)c1nnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1 ZINC000049033791 221017916 /nfs/dbraw/zinc/01/79/16/221017916.db2.gz XLNLAGRVXCJPBA-UHFFFAOYSA-N 0 0 372.372 2.704 1 0 FFAFRN O=C(C1CCOCC1)N1CCCN(c2nc(-c3ccccc3)ns2)CC1 ZINC000059275613 221125781 /nfs/dbraw/zinc/12/57/81/221125781.db2.gz IESZJRXOTMALFU-UHFFFAOYSA-N 0 0 372.494 2.670 1 0 FFAFRN Nc1nc(N)c2cc(S(=O)(=O)c3cc(Cl)cc(Cl)c3)ccc2n1 ZINC000059720559 221126349 /nfs/dbraw/zinc/12/63/49/221126349.db2.gz RIIVNXDZGURJGW-UHFFFAOYSA-N 0 0 369.233 2.934 1 0 FFAFRN O=C(C[C@@H]1C(=O)OC[C@@H]2CCCCN12)Nc1ccccc1C(F)(F)F ZINC000059866951 221127462 /nfs/dbraw/zinc/12/74/62/221127462.db2.gz NWFBQPPWHUJOKI-SMDDNHRTSA-N 0 0 356.344 2.814 3 0 FFAFRN COc1ccc(-n2nc(C)n(CCSc3ccc(N)cc3)c2=O)cc1 ZINC000058506726 221120321 /nfs/dbraw/zinc/12/03/21/221120321.db2.gz CQEHTCMGTTZOLM-UHFFFAOYSA-N 0 0 356.451 2.726 1 0 FFAFRN CSc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)c2cc(C)n(C)n2)cc1 ZINC000061905497 221137312 /nfs/dbraw/zinc/13/73/12/221137312.db2.gz BZNAJYTXTHWRBN-GOSISDBHSA-N 0 0 358.467 2.694 3 0 FFAFRN O=c1c2ccccc2nc2n1-c1ncccc1C(=O)N[C@H]2Cc1ccccc1 ZINC000061921469 221137321 /nfs/dbraw/zinc/13/73/21/221137321.db2.gz BWVQORVRMBWHOK-SFHVURJKSA-N 0 0 368.396 2.808 3 0 FFAFRN O=C1C[C@@H]2c3c(cccc3CN1Cc1ccccc1Cl)C[C@@H](O)[C@H]2O ZINC000061949603 221137695 /nfs/dbraw/zinc/13/76/95/221137695.db2.gz PTYORWCWINECHQ-MDYRTPRTSA-N 0 0 357.837 2.634 3 0 FFAFRN CC(C)(C)[S@@](=O)N1Cc2cc(=O)n(Cc3ccccc3)cc2[C@@H]1CCO ZINC000061943239 221138293 /nfs/dbraw/zinc/13/82/93/221138293.db2.gz GAOOXLBLYIYKGW-QYBDOPJKSA-N 0 0 374.506 2.598 3 0 FFAFRN CN(C)c1cccc(Nc2nc(N)n(C(=O)c3c(F)cccc3F)n2)c1 ZINC000064559147 221147685 /nfs/dbraw/zinc/14/76/85/221147685.db2.gz DJAICIVAVSHFRM-UHFFFAOYSA-N 0 0 358.352 2.637 1 0 FFAFRN 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ZINC000001491305 219409473 /nfs/dbraw/zinc/40/94/73/219409473.db2.gz GNQCIDFVHCZWGX-UHFFFAOYSA-N 0 0 362.377 2.673 1 0 FFAFRN CCOC[C@H]1C[C@@]23C(=C1C(=O)[O-])C[C@@H](CC[C@H]2C)[C@@]3(C)CNC(=[NH2+])NC ZINC000085549059 291059316 /nfs/dbraw/zinc/05/93/16/291059316.db2.gz OFXXABHJXYDTNN-FZIGSOAOSA-N 0 0 363.502 2.610 1 0 biogenic,in-vitro FFAFRN COc1c2c(c3c4c1ccnc4C(=O)c1ccc(O)c(OC)c1-3)OCO2 ZINC000003594913 291061276 /nfs/dbraw/zinc/06/12/76/291061276.db2.gz ZLFKJSKABHQLAQ-UHFFFAOYSA-N 0 0 351.314 2.898 1 0 biogenic,in-vitro FFAFRN COc1cc([C@@H]2OC[C@H]3[C@H](c4ccc(O)c(OC)c4)OC(=O)[C@@H]23)ccc1O ZINC000095909532 291061908 /nfs/dbraw/zinc/06/19/08/291061908.db2.gz JOVBAVJQHJYOID-WSFKTYETSA-N 0 0 372.373 2.717 1 0 biogenic,in-vitro FFAFRN C[C@H]1c2cc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc3c2N(CCC3)C1=O ZINC000004850675 219615034 /nfs/dbraw/zinc/61/50/34/219615034.db2.gz WNUKQNDDUSDTPT-IHRRRGAJSA-N 0 0 362.495 2.750 1 0 FFAFRN CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C(=O)c3ccnn3C)C2)c1 ZINC000011662669 219925956 /nfs/dbraw/zinc/92/59/56/219925956.db2.gz RFKOEHPVPBJEPR-MRXNPFEDSA-N 0 0 355.438 2.942 3 0 FFAFRN COc1ccc(-c2cc(Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)cc1F ZINC000013538174 220072394 /nfs/dbraw/zinc/07/23/94/220072394.db2.gz UYJJLRIXIZKXPQ-UHFFFAOYSA-N 0 0 362.386 2.615 1 0 FFAFRN COc1cccc(-n2ccnc2[S@](=O)Cc2ccccc2N(C)C)n1 ZINC000013746151 220092080 /nfs/dbraw/zinc/09/20/80/220092080.db2.gz OVUZAPYDMMHSPI-VWLOTQADSA-N 0 0 356.451 2.650 1 0 FFAFRN C[C@@](O)(C(=O)Nc1cccc(S(=O)(=O)c2ccccc2)c1)C(F)(F)F ZINC000013760126 220093197 /nfs/dbraw/zinc/09/31/97/220093197.db2.gz NQDBFDSOHOVHQU-OAHLLOKOSA-N 0 0 373.352 2.771 1 0 FFAFRN CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H]1CCCCC1=O ZINC000013862023 220098186 /nfs/dbraw/zinc/09/81/86/220098186.db2.gz XDQXFQABFIWNIW-IRXDYDNUSA-N 0 0 360.454 2.955 1 0 FFAFRN OCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 ZINC000021289066 220356178 /nfs/dbraw/zinc/35/61/78/220356178.db2.gz BGHDMTQKOHCXGS-UHFFFAOYSA-N 0 0 360.215 2.935 1 0 FFAFRN CNC(=O)Nc1nc2cc(N)ncc2cc1-c1cc(OC)cc(OC)c1 ZINC000021289499 220356182 /nfs/dbraw/zinc/35/61/82/220356182.db2.gz QBBDXJPRXHFUCL-UHFFFAOYSA-N 0 0 353.382 2.648 1 0 FFAFRN CC[C@]1(O)C(=O)Cc2c1cc1n(c2=O)Cc2cc3cc(Cl)ccc3nc2-1 ZINC000026643442 220519670 /nfs/dbraw/zinc/51/96/70/220519670.db2.gz NARVEOXKUHYBBS-HXUWFJFHSA-N 0 0 366.804 2.801 1 0 FFAFRN CS(=O)(=O)c1ccc(Cn2cnc3c2ncnc3-c2ccco2)cc1 ZINC000028474756 220576438 /nfs/dbraw/zinc/57/64/38/220576438.db2.gz ZTXOKNHHUZHNFP-UHFFFAOYSA-N 0 0 354.391 2.538 1 0 FFAFRN CCCC[C@@H]([NH3+])[P@](=O)([O-])C(=S)NCc1ccccc1C(=O)OC ZINC000049069536 221019086 /nfs/dbraw/zinc/01/90/86/221019086.db2.gz KZVJJQCEPZDUJY-ZDUSSCGKSA-N 0 0 358.400 2.593 1 0 FFAFRN CONC(=O)O[C@H](c1ccccc1)c1cccc([C@@H](C)C(=O)NOC)c1 ZINC000053243949 221044450 /nfs/dbraw/zinc/04/44/50/221044450.db2.gz TXLUVNBOLSPGOX-CXAGYDPISA-N 0 0 358.394 2.845 1 0 FFAFRN Cc1cn([C@@H]2C[C@H](c3ccccc3)N(Cc3ccccc3)O2)c(=O)[nH]c1=O ZINC000064409149 221146028 /nfs/dbraw/zinc/14/60/28/221146028.db2.gz ZRAVHBGWJBRXSG-MOPGFXCFSA-N 0 0 363.417 2.922 1 0 FFAFRN C[C@H]1CC[C@@H]2C(=O)O[C@H](CO)CN2[C@@H]1c1ccc(Br)cc1 ZINC000064586079 221149187 /nfs/dbraw/zinc/14/91/87/221149187.db2.gz MVTNSOOORIFBMO-HPEDKQMDSA-N 0 0 354.244 2.508 1 0 FFAFRN Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCOCC3)nc21 ZINC000071315780 221341215 /nfs/dbraw/zinc/34/12/15/221341215.db2.gz VJXNYZFUSWOVCO-UHFFFAOYSA-N 0 0 370.384 2.851 1 0 FFAFRN CCN(CCF)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn21 ZINC000071316055 221341430 /nfs/dbraw/zinc/34/14/30/221341430.db2.gz YLAQOBBMVDLMDI-UHFFFAOYSA-N 0 0 358.421 2.916 1 0 FFAFRN Nc1ncc(-c2ccc(CN3CCOCC3)cc2)c(-c2ccccc2O)n1 ZINC000071329397 221343557 /nfs/dbraw/zinc/34/35/57/221343557.db2.gz JRWKQPCXTHOXAS-UHFFFAOYSA-N 0 0 362.433 2.931 1 0 FFAFRN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1coc2c3ccoc3ccc2c1=O ZINC000071332296 221343963 /nfs/dbraw/zinc/34/39/63/221343963.db2.gz VSMHHFILGGWROI-HNNXBMFYSA-N 0 0 368.345 2.730 1 0 FFAFRN Cc1cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=N)N(C)C2=O)cs1 ZINC000072183164 221451258 /nfs/dbraw/zinc/45/12/58/221451258.db2.gz UDYLXYFIJLPZAV-LJQANCHMSA-N 0 0 363.446 2.544 1 0 FFAFRN CC(=O)N1c2ccccc2Sc2ccc([C@]3(O)CN(C)CCO3)cc21 ZINC000169307105 132261355 /nfs/dbraw/zinc/26/13/55/132261355.db2.gz GJJOJGCFEWDZKW-IBGZPJMESA-N 0 0 356.447 2.943 1 0 FFAFRN Oc1ccccc1Oc1ncc(Br)c(N2CCOCC2)n1 ZINC000002488754 132383599 /nfs/dbraw/zinc/38/35/99/132383599.db2.gz PFSOSTBHAWTKKQ-UHFFFAOYSA-N 0 0 352.188 2.574 3 0 FFAFRN O=C1CN(S(=O)(=O)c2c(F)cccc2F)c2cc(Cl)ccc2N1 ZINC000043021398 132950331 /nfs/dbraw/zinc/95/03/31/132950331.db2.gz UPQSOGSAYZRTAR-UHFFFAOYSA-N 0 0 358.753 2.766 1 0 FFAFRN COc1cc2c(cc1OC)C1=NN(C(N)=O)[C@H](c3ccc(F)cc3)[C@@H]1C2 ZINC000073129264 221557698 /nfs/dbraw/zinc/55/76/98/221557698.db2.gz NSAVQSFUFNJFAX-RDTXWAMCSA-N 0 0 355.369 2.855 1 0 FFAFRN CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc([C@H](O)CO)ccc1-2 ZINC000096269639 222107663 /nfs/dbraw/zinc/10/76/63/222107663.db2.gz MLTPTUWQLMSDBQ-CYBMUJFWSA-N 0 0 372.450 2.610 1 0 FFAFRN COc1ccc([C@@H]2C[C@](C)(O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)c(OC)c1OC ZINC000098085792 222227440 /nfs/dbraw/zinc/22/74/40/222227440.db2.gz YIOSTDZDYFFVHN-WQYLNYGWSA-N 0 0 364.438 2.621 1 0 FFAFRN COc1cc2c(cn1)OC[C@]21c2ccccc2N(C[C@H]2CCCCO2)C1=O ZINC000103200258 222324888 /nfs/dbraw/zinc/32/48/88/222324888.db2.gz HSKFKYVDOPZTIM-SZNDQCEHSA-N 0 0 366.417 2.684 1 0 FFAFRN CCOC(=O)C1C=C2C(=O)c3ncccc3C(=O)[C@@H]2C(c2ccccc2)=N1 ZINC000101368744 222271847 /nfs/dbraw/zinc/27/18/47/222271847.db2.gz AAUAVNGRJHAKQT-HOCLYGCPSA-N 0 0 360.369 2.643 1 0 FFAFRN O=c1cccc2n1C[C@@H]1C[C@H]2CN(C(=S)Nc2cc(F)cc(F)c2)C1 ZINC000033435667 506357147 /nfs/dbraw/zinc/35/71/47/506357147.db2.gz GMGKLTIZAFRONQ-NEPJUHHUSA-N 0 0 361.417 2.943 2 0 FFAFRN O=C(NC[C@@H]1CCCN(C(=O)NCCc2ccccc2)C1)c1ccco1 ZINC000012022916 506809829 /nfs/dbraw/zinc/80/98/29/506809829.db2.gz XXTYCNGUYZGMPL-KRWDZBQOSA-N 0 0 355.438 2.674 1 0 FFAFRN O=C(CN1CCN(c2ccccc2)CC1)Nc1nc2c(s1)CCCC2 ZINC000021264904 507248151 /nfs/dbraw/zinc/24/81/51/507248151.db2.gz LLNAOMZWWWHDRJ-UHFFFAOYSA-N 0 0 356.495 2.783 1 0 FFAFRN COc1cc(OC)c2c(c1)oc(-c1cc(O)c(OC)cc1O)c(OC)c2=O ZINC000014436492 560221420 /nfs/dbraw/zinc/22/14/20/560221420.db2.gz YXRNTXFGNDFPHS-UHFFFAOYSA-N 0 0 374.345 2.906 1 0 biogenic,in-vitro FFAFRN NC(=O)c1cccc2cn(-c3ccc(C(=O)Nc4ccncc4)cc3)nc21 ZINC000045354379 581100502 /nfs/dbraw/zinc/10/05/02/581100502.db2.gz BNJFCNFCPGNRBQ-UHFFFAOYSA-N 0 0 357.373 2.772 1 0 FFAFRN