smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(c4ccccn4)CC3)c(C(F)(F)F)c21 ZINC000000836912 562919195 /nfs/dbraw/zinc/91/91/95/562919195.db2.gz PCYAAWUZIWAIAL-UHFFFAOYSA-N -1 0 450.392 3.116 1 0 JGAFRM O=C([O-])C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1 ZINC000013438530 562962594 /nfs/dbraw/zinc/96/25/94/562962594.db2.gz AESXNYDCOYLGAH-SJORKVTESA-N -1 0 457.335 3.089 1 0 JGAFRM CS[C@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@H](CCCC[NH3+])O[P@](=O)([O-])CCCCc2ccccc2)C1 ZINC000013600026 562978277 /nfs/dbraw/zinc/97/82/77/562978277.db2.gz CFYJLONIQYEPQR-UFYCRDLUSA-N -1 0 486.571 3.126 1 0 JGAFRM O=C([O-])CNC(=O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 ZINC000013745219 562987902 /nfs/dbraw/zinc/98/79/02/562987902.db2.gz FQJCOQRXFDXCEU-GOSISDBHSA-N -1 0 498.407 3.256 1 0 JGAFRM O=C([O-])COc1ccc(-c2nc3c([nH]2)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c3=O)cc1 ZINC000013806272 562995215 /nfs/dbraw/zinc/99/52/15/562995215.db2.gz WDHLDLUOOPJCQL-UHFFFAOYSA-N -1 0 482.496 3.113 1 0 JGAFRM CC(C)C[C@H](C[P@](=O)([O-])[C@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013806980 562995379 /nfs/dbraw/zinc/99/53/79/562995379.db2.gz LODXGPQGMCHDQW-FSSWDIPSSA-N -1 0 460.511 3.259 1 0 JGAFRM C[C@@](O)(C(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1Cl)C(F)(F)F ZINC000013808704 562995602 /nfs/dbraw/zinc/99/56/02/562995602.db2.gz SRCSURSLBOIZMP-HNAYVOBHSA-N -1 0 458.820 3.018 1 0 JGAFRM O=C([O-])c1cccc2nc(N3CCOCC3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c21 ZINC000013832286 562999587 /nfs/dbraw/zinc/99/95/87/562999587.db2.gz IQZBZEIJUUZHGP-UHFFFAOYSA-N -1 0 481.516 3.467 1 0 JGAFRM CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1NC(=O)C(=O)[O-] ZINC000013832867 563000154 /nfs/dbraw/zinc/00/01/54/563000154.db2.gz WUSQYYCZRQFMRE-UHFFFAOYSA-N -1 0 457.494 3.368 1 0 JGAFRM CCCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)[O-])c1 ZINC000013836457 563001621 /nfs/dbraw/zinc/00/16/21/563001621.db2.gz FIQXCPHRXZECRQ-OOGOAWJDSA-N -1 0 482.664 3.332 1 0 JGAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])C3CCN(C(=O)OC(C)C)CC3)cc2)cc1 ZINC000013863403 563003367 /nfs/dbraw/zinc/00/33/67/563003367.db2.gz HGCZRPPCNXJXAB-QFIPXVFZSA-N -1 0 490.578 3.351 1 0 JGAFRM NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4N)c3O)nc2c1 ZINC000014957019 563007772 /nfs/dbraw/zinc/00/77/72/563007772.db2.gz KLIWSPNZLMZLEF-AWEZNQCLSA-N -1 0 459.462 3.112 1 0 JGAFRM C[N@@H+]1CCC[C@H]1CCNC(=O)c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964798 563008973 /nfs/dbraw/zinc/00/89/73/563008973.db2.gz RTHIORZAORGWSC-SFHVURJKSA-N -1 0 485.606 3.279 1 0 JGAFRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000015437569 563011595 /nfs/dbraw/zinc/01/15/95/563011595.db2.gz GNEBCJSVBPOZPZ-UHFFFAOYSA-N -1 0 478.530 3.304 1 0 JGAFRM COc1cc([C@H]2Oc3cc(-c4oc5cc([O-])ccc5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000026653178 563032260 /nfs/dbraw/zinc/03/22/60/563032260.db2.gz RNEBFSLHJFKBJO-ZJSXRUAMSA-N -1 0 464.426 3.459 1 0 JGAFRM CO[P@](=O)([O-])C(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000027302165 563042333 /nfs/dbraw/zinc/04/23/33/563042333.db2.gz BPWLEQRWVUCPRO-ZWKOTPCHSA-N -1 0 456.476 3.217 1 0 JGAFRM O=C([O-])[C@H](Cc1ccc(N2Cc3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 ZINC000027318264 563042732 /nfs/dbraw/zinc/04/27/32/563042732.db2.gz XUYCSWSUVSTTQV-DQEYMECFSA-N -1 0 497.551 3.150 1 0 JGAFRM Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCCC(=O)[O-])cc1 ZINC000028362931 563061855 /nfs/dbraw/zinc/06/18/55/563061855.db2.gz QANNNUOCLQWQIR-OAQYLSRUSA-N -1 0 466.538 3.154 1 0 JGAFRM O=C([O-])c1ccc(CCN2C(=O)CCN2CC[C@H](O)Cc2cccc(OC(F)(F)F)c2)cc1 ZINC000028962080 563089065 /nfs/dbraw/zinc/08/90/65/563089065.db2.gz XXHJUODZNGBFDI-IBGZPJMESA-N -1 0 466.456 3.269 1 0 JGAFRM NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3ccc(C(=O)[O-])cc32)cc1 ZINC000029061089 563093874 /nfs/dbraw/zinc/09/38/74/563093874.db2.gz HLYJTUSOTOYTMX-MRXNPFEDSA-N -1 0 452.414 3.383 1 0 JGAFRM O=C([O-])C[C@@H]1NC(=O)N(CC(=O)NCC2CCC(Nc3nc4ccccc4[nH]3)CC2)c2ccccc21 ZINC000029128476 563096233 /nfs/dbraw/zinc/09/62/33/563096233.db2.gz HENFURRYXOEDLJ-BPZDKFOGSA-N -1 0 490.564 3.395 1 0 JGAFRM COc1nc(C)cnc1[N-]S(=O)(=O)c1cccc(C(=O)NCCO)c1-c1ccc(CC(C)C)cc1 ZINC000029206791 563098399 /nfs/dbraw/zinc/09/83/99/563098399.db2.gz MYCATVPVFLBZTM-UHFFFAOYSA-N -1 0 498.605 3.182 1 0 JGAFRM O=C([O-])CNC(=O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1 ZINC000029223598 563098839 /nfs/dbraw/zinc/09/88/39/563098839.db2.gz FQJCOQRXFDXCEU-SFHVURJKSA-N -1 0 498.407 3.256 1 0 JGAFRM Cc1nn(C(=O)c2ccc(S(=O)(=O)[N-]C(=O)NCc3ccccc3)cc2)c(C)c1Br ZINC000029407088 563102935 /nfs/dbraw/zinc/10/29/35/563102935.db2.gz RYRMFRYHWHJADT-UHFFFAOYSA-N -1 0 491.367 3.139 1 0 JGAFRM Cc1oc(-c2ccccc2)nc1CNS(=O)(=O)c1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1 ZINC000029546473 563105997 /nfs/dbraw/zinc/10/59/97/563105997.db2.gz NTJPKOUSCADJKW-SFHVURJKSA-N -1 0 457.533 3.023 1 0 JGAFRM CSCC[C@H](NC(=O)c1cccc(CN(Cc2c[nH]cn2)C(=O)c2ccccc2)c1)C(=O)[O-] ZINC000029570894 563107724 /nfs/dbraw/zinc/10/77/24/563107724.db2.gz FFPUVADUWGYOLM-NRFANRHFSA-N -1 0 466.563 3.188 1 0 JGAFRM COc1ccc(Br)c(C(=O)N[C@@H](Cc2ccc(-c3cccn(C)c3=O)cc2)C(=O)[O-])c1 ZINC000034248993 563112726 /nfs/dbraw/zinc/11/27/26/563112726.db2.gz BWJPNBIUIHZRPA-FQEVSTJZSA-N -1 0 485.334 3.249 1 0 JGAFRM COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H]3CCC[C@H](N4CCOC4=O)C3)cc2)cc1 ZINC000034801736 563115657 /nfs/dbraw/zinc/11/56/57/563115657.db2.gz HVGJVSYGPSRPHL-DXIQSLLYSA-N -1 0 488.562 3.105 1 0 JGAFRM COc1ccc(-c2ccc(S(=O)(=O)[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1 ZINC000034801853 563115797 /nfs/dbraw/zinc/11/57/97/563115797.db2.gz BRPNMBTUBIMOLD-JOCHJYFZSA-N -1 0 479.510 3.275 1 0 JGAFRM CC(C)C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@@H](C([O-])(C(F)(F)F)C(F)(F)F)C1 ZINC000035862623 563120924 /nfs/dbraw/zinc/12/09/24/563120924.db2.gz DDFGGFJZDBWIBY-ZYHUDNBSSA-N -1 0 464.403 3.250 1 0 JGAFRM CCOC(=O)[C@@H](C(C)=O)[C@H](c1cc(OC)c(OC)c(OC)c1)c1c([O-])c2ccccc2oc1=O ZINC000043120888 563167555 /nfs/dbraw/zinc/16/75/55/563167555.db2.gz UUQQOGFXEWRWOA-PMACEKPBSA-N -1 0 470.474 3.425 1 0 JGAFRM CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)Nc1nccc(N)n1)C(C)(C)C)N(O)C=O ZINC000045302202 563186168 /nfs/dbraw/zinc/18/61/68/563186168.db2.gz SQBPGHRZCRAONO-WSTZPKSXSA-N -1 0 476.622 3.131 1 0 JGAFRM C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]34C)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 ZINC000049781460 563203607 /nfs/dbraw/zinc/20/36/07/563203607.db2.gz RNRSYDQILACYBK-ZBDZJSKLSA-N -1 0 482.595 3.184 1 0 JGAFRM O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)CONC(=O)CCc1cccc2ccccc21 ZINC000058581329 563207756 /nfs/dbraw/zinc/20/77/56/563207756.db2.gz ASWXZMMUPKXSHC-QFIPXVFZSA-N -1 0 478.501 3.159 1 0 JGAFRM C[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)[O-])cn(c23)C12CCC2 ZINC000059223660 563208920 /nfs/dbraw/zinc/20/89/20/563208920.db2.gz YJBDZDUXHXQAIZ-CYBMUJFWSA-N -1 0 467.501 3.248 1 0 JGAFRM CCCCOc1ccc(S(=O)(=O)[N-]C(=O)[C@@]2(C)CCN2C(=O)CCc2ccccc2)cc1 ZINC000061902772 563210001 /nfs/dbraw/zinc/21/00/01/563210001.db2.gz JOCBMOOGJZYBQN-XMMPIXPASA-N -1 0 458.580 3.294 3 0 JGAFRM C[C@@]1(C(=O)[N-]S(=O)(=O)c2cccc(F)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 ZINC000061904982 563210253 /nfs/dbraw/zinc/21/02/53/563210253.db2.gz CFDWWAQYXQFOCU-NRFANRHFSA-N -1 0 464.946 3.397 3 0 JGAFRM C[C@]1(C(=O)[N-]S(=O)(=O)C2CC2)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1 ZINC000061906668 563210524 /nfs/dbraw/zinc/21/05/24/563210524.db2.gz XAVKXXBGHAGESI-NRFANRHFSA-N -1 0 453.004 3.389 3 0 JGAFRM CCOc1ccc2nc(S(=O)(=O)[N-]C(=O)[C@@]3(C)CCN3C(=O)CCc3cccs3)sc2c1 ZINC000061908497 563210780 /nfs/dbraw/zinc/21/07/80/563210780.db2.gz SFHCGIFFTTVVOT-OAQYLSRUSA-N -1 0 493.632 3.185 3 0 JGAFRM CC(/C=C/C1=C(C)CCCC1(C)C)=C/C=C/C(C)=C\CO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000033955058 571747469 /nfs/dbraw/zinc/74/74/69/571747469.db2.gz IYHVRAMISWFIRU-GMBUFXMQSA-N -1 0 462.583 3.427 1 0 endogenous,world JGAFRM COc1cc([N-]S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc(OC)c1 ZINC000008662510 522752298 /nfs/dbraw/zinc/75/22/98/522752298.db2.gz GTYCDKPNPYQSTO-UHFFFAOYSA-N -1 0 455.330 3.176 1 0 JGAFRM C[C@]1(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000001910622 562924183 /nfs/dbraw/zinc/92/41/83/562924183.db2.gz FZHRZAHVVNSORE-GHTZIAJQSA-N -1 0 485.389 3.349 1 0 JGAFRM O=C([O-])CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O ZINC000003940620 562930307 /nfs/dbraw/zinc/93/03/07/562930307.db2.gz XLSNJVCYRKKOFS-YWZJRVKWSA-N -1 0 460.489 3.327 1 0 JGAFRM COc1ccc([C@H](CC(=O)[O-])N2CCN(CCCc3ccc4c(n3)N[C@H](C)CC4)C2=O)cn1 ZINC000003986699 562931609 /nfs/dbraw/zinc/93/16/09/562931609.db2.gz NRFURXLSMVPTER-UZLBHIALSA-N -1 0 453.543 3.118 1 0 JGAFRM C[C@H]1CCc2nc3ccc(S(=O)(=O)N4CCC(C(=O)N5CCCCC5)CC4)cc3c(C(=O)[O-])c2C1 ZINC000008671712 562949665 /nfs/dbraw/zinc/94/96/65/562949665.db2.gz MTCBIEGYHOIULJ-KRWDZBQOSA-N -1 0 499.633 3.471 3 0 JGAFRM O=C([N-]CC[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F ZINC000012472565 562960086 /nfs/dbraw/zinc/96/00/86/562960086.db2.gz BTPIGEDPJWSVQM-SNVBAGLBSA-N -1 0 457.685 3.018 3 0 JGAFRM O=C([N-]CC[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F ZINC000012472570 562960092 /nfs/dbraw/zinc/96/00/92/562960092.db2.gz BTPIGEDPJWSVQM-JTQLQIEISA-N -1 0 457.685 3.018 3 0 JGAFRM COC(=O)c1ccc(CN([C@H](Cc2cccs2)C(=O)[O-])S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000013440873 562963161 /nfs/dbraw/zinc/96/31/61/562963161.db2.gz KIMUGTKRDRMONO-OAQYLSRUSA-N -1 0 489.571 3.430 1 0 JGAFRM Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)COc2ccccc2)C(=O)[O-])cc1 ZINC000013587691 562977299 /nfs/dbraw/zinc/97/72/99/562977299.db2.gz YWKIWUVMOWTVFX-QHCPKHFHSA-N -1 0 490.622 3.460 1 0 JGAFRM COC(=O)CCCN(C(=O)N1CCOCC1)c1ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682653 562984241 /nfs/dbraw/zinc/98/42/41/562984241.db2.gz GEVYQENQORSCRX-UHFFFAOYSA-N -1 0 472.382 3.211 1 0 JGAFRM CC(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013685531 562984410 /nfs/dbraw/zinc/98/44/10/562984410.db2.gz GKGZJDOSLXUABF-DFOZZHOTSA-N -1 0 471.513 3.228 1 0 in-vivo JGAFRM CC(C)C[C@H](C[P@](=O)([O-])[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013806986 562995338 /nfs/dbraw/zinc/99/53/38/562995338.db2.gz LODXGPQGMCHDQW-BHIFYINESA-N -1 0 460.511 3.259 1 0 JGAFRM [NH3+][C@@H](Cc1ccccc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000013807080 562995355 /nfs/dbraw/zinc/99/53/55/562995355.db2.gz XNPYGVCNHOXQRJ-DSNGMDLFSA-N -1 0 494.528 3.455 1 0 in-vitro JGAFRM O=C([O-])c1c(NS(=O)(=O)c2ccccc2NCCCN2CCCC2=O)ccc2c1CCCC2 ZINC000014964561 563008769 /nfs/dbraw/zinc/00/87/69/563008769.db2.gz APUWJHNYSRMDBE-UHFFFAOYSA-N -1 0 471.579 3.489 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/nfs/dbraw/zinc/99/53/65/562995365.db2.gz CSUNWMGDDPWTCI-BHIFYINESA-N -1 0 460.511 3.259 1 0 JGAFRM COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCc4ccc(C(=O)[O-])cc4)c3c(=O)[nH]2)c1 ZINC000013985431 563005400 /nfs/dbraw/zinc/00/54/00/563005400.db2.gz YNHGVYGMFAREOF-UHFFFAOYSA-N -1 0 491.475 3.321 1 0 in-vitro JGAFRM CC[NH+](CC)CC(=O)Nc1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964671 563008781 /nfs/dbraw/zinc/00/87/81/563008781.db2.gz ATSIBVUWYUASNL-UHFFFAOYSA-N -1 0 459.568 3.345 1 0 JGAFRM C[N@@H+]1CCC[C@@H]1CCNC(=O)c1ccccc1S(=O)(=O)[N-]c1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964794 563008886 /nfs/dbraw/zinc/00/88/86/563008886.db2.gz RTHIORZAORGWSC-GOSISDBHSA-N -1 0 485.606 3.279 1 0 JGAFRM O=C([O-])CN1c2ccccc2C(c2ccccc2F)=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O ZINC000026375739 563026135 /nfs/dbraw/zinc/02/61/35/563026135.db2.gz VZSPHGCBTKXLMY-DEOSSOPVSA-N -1 0 470.460 3.332 1 0 JGAFRM CC(C)c1csc(CCc2ccn3c(=O)c(/C=C/C(=O)[O-])c(N4CCC[C@H](O)C4)nc3c2)n1 ZINC000026501318 563029185 /nfs/dbraw/zinc/02/91/85/563029185.db2.gz KQIRCFYMOINYJB-JKNJVXJCSA-N -1 0 468.579 3.119 1 0 JGAFRM CC(C)C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000026665926 563033043 /nfs/dbraw/zinc/03/30/43/563033043.db2.gz PAPCSVADGJFRFM-HJOGWXRNSA-N -1 0 479.577 3.370 1 0 in-vitro JGAFRM CCCCN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2 ZINC000026845301 563037031 /nfs/dbraw/zinc/03/70/31/563037031.db2.gz PXOGKUFBOAEMKF-NRFANRHFSA-N -1 0 463.538 3.233 1 0 JGAFRM CN(Cc1nc2cc(C(F)(F)F)ccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2 ZINC000026939691 563037662 /nfs/dbraw/zinc/03/76/62/563037662.db2.gz QWMJWEFRSJDVCR-SFHVURJKSA-N -1 0 489.454 3.081 1 0 JGAFRM Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)[C@H](C(=O)C(=O)[O-])C2 ZINC000027519935 563044774 /nfs/dbraw/zinc/04/47/74/563044774.db2.gz NKTGQIQCKMXEOS-NRFANRHFSA-N -1 0 470.934 3.359 1 0 JGAFRM C[C@@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000027714010 563049909 /nfs/dbraw/zinc/04/99/09/563049909.db2.gz FZHRZAHVVNSORE-NQIIRXRSSA-N -1 0 485.389 3.349 1 0 JGAFRM O=S(=O)([N-]S(=O)(=O)NCCCCCc1ccccc1)NCCCCCc1ccccc1 ZINC000028086349 563055411 /nfs/dbraw/zinc/05/54/11/563055411.db2.gz WSYZWVOJKQHCKK-UHFFFAOYSA-N -1 0 467.657 3.071 1 0 JGAFRM O=C([O-])Cc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000028817872 563080063 /nfs/dbraw/zinc/08/00/63/563080063.db2.gz GEMWAKXANLOKMS-KRWDZBQOSA-N -1 0 457.335 3.412 1 0 JGAFRM CC[C@@H](NC(=O)N1CC(=O)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)[O-])c1 ZINC000028895211 563085589 /nfs/dbraw/zinc/08/55/89/563085589.db2.gz TUWGPTVZDXFRTK-IEBWSBKVSA-N -1 0 487.940 3.025 1 0 JGAFRM CC[C@@H](NC(=O)N1CC(=O)NC[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1cccc(C(=O)[O-])c1 ZINC000028895222 563085612 /nfs/dbraw/zinc/08/56/12/563085612.db2.gz TUWGPTVZDXFRTK-PKOBYXMFSA-N -1 0 487.940 3.025 1 0 JGAFRM C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC(=S)N(C)Cc3cccc4ccccc43)[C@H](C)[C@H]12 ZINC000029345051 563101261 /nfs/dbraw/zinc/10/12/61/563101261.db2.gz HVXXYXQXFYHVDX-XHSVMWQWSA-N -1 0 456.589 3.443 1 0 JGAFRM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)n2nc(C)c(Br)c2C)cc1 ZINC000029400471 563102522 /nfs/dbraw/zinc/10/25/22/563102522.db2.gz UIWDKGCJQBPCJJ-UHFFFAOYSA-N -1 0 472.365 3.131 1 0 JGAFRM CCOC(=O)[C@@H](Cc1ccc(OC(=O)c2ccc(OC)cc2OC)cc1)[N-]C(=O)C(F)(F)F ZINC000031905561 563109070 /nfs/dbraw/zinc/10/90/70/563109070.db2.gz RHPRZCIGEXIAFY-QGZVFWFLSA-N -1 0 469.412 3.076 1 0 JGAFRM COc1ccc(-c2ccc(S(=O)(=O)[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1 ZINC000034801852 563115790 /nfs/dbraw/zinc/11/57/90/563115790.db2.gz BRPNMBTUBIMOLD-QFIPXVFZSA-N -1 0 479.510 3.275 1 0 JGAFRM CCC(C)(CC)OC(=O)C[C@H](C)NC(=O)C1=NO[C@@H](C([O-])(C(F)(F)F)C(F)(F)F)C1 ZINC000036184813 563123756 /nfs/dbraw/zinc/12/37/56/563123756.db2.gz BMCZMRJCAQTCOR-GXSJLCMTSA-N -1 0 450.376 3.004 1 0 JGAFRM CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(NC(=O)OCCF)cc12)C(=O)[O-] ZINC000040430776 563143653 /nfs/dbraw/zinc/14/36/53/563143653.db2.gz YTIQSKPYJKROHS-SFHVURJKSA-N -1 0 452.460 3.492 1 0 JGAFRM CC(=O)Cc1cc([O-])cc2oc(C[C@@]3(C)CC(=O)c4c(CC(C)=O)cc(O)cc4O3)cc(=O)c12 ZINC000040848430 563149600 /nfs/dbraw/zinc/14/96/00/563149600.db2.gz GEBKTFOJHPZDJE-SANMLTNESA-N -1 0 464.470 3.434 1 0 JGAFRM Cc1cccc(N2CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c3cc(-c4ccccc4)ccn3)CC2)c1 ZINC000045390548 563195002 /nfs/dbraw/zinc/19/50/02/563195002.db2.gz CUVJRDQJQOQWHX-DEOSSOPVSA-N -1 0 486.572 3.369 1 0 JGAFRM O=C([O-])C1=C(NC(=O)CCc2nc(-c3ccc(F)cn3)no2)CC[C@@H](c2ccc(F)nc2)C1 ZINC000049045259 563199245 /nfs/dbraw/zinc/19/92/45/563199245.db2.gz IYSUVAFFXBQGFQ-GFCCVEGCSA-N -1 0 455.421 3.160 1 0 JGAFRM CC(=O)c1cc(N2CCOCC2)cn2c(=O)c([O-])c(-c3ncc(Cc4ccc(F)cc4)s3)nc12 ZINC000058583548 563207937 /nfs/dbraw/zinc/20/79/37/563207937.db2.gz SQDADGJPZWUINX-UHFFFAOYSA-N -1 0 480.521 3.293 1 0 JGAFRM C[C@]1(C(=O)[N-]S(=O)(=O)c2ccc3c(c2)CCO3)CCN1C(=O)C1(c2ccc(Cl)cc2)CCC1 ZINC000061896341 563209816 /nfs/dbraw/zinc/20/98/16/563209816.db2.gz IOQZBBXONGHBQV-HSZRJFAPSA-N -1 0 488.993 3.193 3 0 JGAFRM COc1cc2c(cc1OC)-c1c([O-])c3c(=O)cc4c(c-3oc1CO2)[C@@H](OC)[C@@H](O)C(C)(C)O4 ZINC000013436946 560216765 /nfs/dbraw/zinc/21/67/65/560216765.db2.gz WEGGPFLVYOINNT-DHIUTWEWSA-N -1 0 456.447 3.295 1 0 biogenic,in-vitro JGAFRM COc1cc([C@H]2Oc3cc(-c4oc5cc([O-])cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1O ZINC000001630828 562921789 /nfs/dbraw/zinc/92/17/89/562921789.db2.gz BVKQRAYKLBRNIK-HYBUGGRVSA-N -1 0 480.425 3.164 1 0 endogenous,in-man JGAFRM Cc1ncc([C@@H](CC(=O)[O-])CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1 ZINC000003948004 562930511 /nfs/dbraw/zinc/93/05/11/562930511.db2.gz LIFIBSDQAZPDID-HXUWFJFHSA-N -1 0 451.571 3.358 1 0 JGAFRM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C(=C/c1ccccc1O)NC(=O)c1ccccc1 ZINC000005835167 562935254 /nfs/dbraw/zinc/93/52/54/562935254.db2.gz RMSFWGCAZZFJSW-SINAZASISA-N -1 0 469.497 3.457 1 0 JGAFRM CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)NC(=O)N1CCCC(=O)[O-] ZINC000013125830 562961475 /nfs/dbraw/zinc/96/14/75/562961475.db2.gz FMJJUGXVYSKUGE-JOCHJYFZSA-N -1 0 452.463 3.364 3 0 JGAFRM CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)cc2C(=O)[O-])c1 ZINC000013177623 562961879 /nfs/dbraw/zinc/96/18/79/562961879.db2.gz NFJLRAOTHHGGDY-UHFFFAOYSA-N -1 0 455.330 3.430 1 0 JGAFRM O=C([O-])C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 ZINC000013438573 562962633 /nfs/dbraw/zinc/96/26/33/562962633.db2.gz QUQSNYWBCOHFKR-HKUYNNGSSA-N -1 0 485.389 3.349 1 0 JGAFRM Nc1ccc(C(C(=O)N2Cc3ncn(Cc4ccccc4)c3C[C@@H]2C(=O)[O-])c2ccc(N)cc2)cc1 ZINC000013446708 562964236 /nfs/dbraw/zinc/96/42/36/562964236.db2.gz STSBKPYPLZJFRB-RUZDIDTESA-N -1 0 481.556 3.266 1 0 JGAFRM CCCn1c2c(Br)c(-c3ccc(OCC(=O)[O-])cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000013678974 562983922 /nfs/dbraw/zinc/98/39/22/562983922.db2.gz BEENGFUSXOBQDU-UHFFFAOYSA-N -1 0 464.316 3.204 1 0 JGAFRM O=C([O-])c1ccc2c(c1)[C@@H](SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2 ZINC000013726963 562984986 /nfs/dbraw/zinc/98/49/86/562984986.db2.gz WRJNCTCXXBJSPT-NRFANRHFSA-N -1 0 456.545 3.473 1 0 JGAFRM O=C([O-])C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000013797795 562993416 /nfs/dbraw/zinc/99/34/16/562993416.db2.gz UOAOZROEXYBQHF-JOCHJYFZSA-N -1 0 469.490 3.174 1 0 JGAFRM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)[O-] ZINC000013819735 562997256 /nfs/dbraw/zinc/99/72/56/562997256.db2.gz ZZKSWBHOVWIYTG-HKBOAZHASA-N -1 0 488.531 3.338 1 0 JGAFRM Cc1ncc([C@H](CC(=O)[O-])CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1 ZINC000013975801 563004894 /nfs/dbraw/zinc/00/48/94/563004894.db2.gz LIFIBSDQAZPDID-FQEVSTJZSA-N -1 0 451.571 3.358 1 0 JGAFRM O=C([O-])c1c(NS(=O)(=O)c2ccccc2NCCCN2CCOCC2)ccc2c1CCCC2 ZINC000014964483 563008681 /nfs/dbraw/zinc/00/86/81/563008681.db2.gz LTNJGAGBPOYXRU-UHFFFAOYSA-N -1 0 473.595 3.199 1 0 JGAFRM Cc1onc(-c2ccccc2)c1CN1CC[C@@]2(c3cc(Cl)ccc3N(CC(=O)[O-])C2=O)C1=O ZINC000014976813 563010461 /nfs/dbraw/zinc/01/04/61/563010461.db2.gz LRFQUBGMBUXPCJ-XMMPIXPASA-N -1 0 465.893 3.405 1 0 JGAFRM CC(C)c1nc(Nc2ccnn2C)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000014978016 563010749 /nfs/dbraw/zinc/01/07/49/563010749.db2.gz HTZWJTVTVPEQRH-RKQNLGICSA-N -1 0 469.517 3.483 1 0 JGAFRM [NH3+]CCCC[C@H](O[P@](=O)([O-])CCCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000026247996 563024326 /nfs/dbraw/zinc/02/43/26/563024326.db2.gz DPXYLYXGZNZHRN-PMACEKPBSA-N -1 0 454.504 3.175 1 0 JGAFRM O=C([O-])CN1c2ccccc2C(c2ccccc2)=N[C@@H](NC(=O)c2cc3ccccc3[nH]2)C1=O ZINC000026375524 563025997 /nfs/dbraw/zinc/02/59/97/563025997.db2.gz CTAHPXXZSACISG-DEOSSOPVSA-N -1 0 452.470 3.193 1 0 JGAFRM O=C([O-])CC[C@H](NC(=O)c1cnc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1 ZINC000027203123 563041511 /nfs/dbraw/zinc/04/15/11/563041511.db2.gz LUVMNBBLMSRSRW-NRFANRHFSA-N -1 0 452.555 3.276 1 0 JGAFRM O=C(CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC[P@](=O)([O-])O)OCc1ccccc1 ZINC000027556083 563046395 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