smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)Cn1c(=O)[nH]c2c(ccn(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O ZINC000001538434 562920714 /nfs/dbraw/zinc/92/07/14/562920714.db2.gz ULZFZBUSHMTYQC-GFCCVEGCSA-N 0 0 460.365 -0.703 1 0 JBAFRN CCOC(=O)Cc1ccc(CCNc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(N)n2)cc1 ZINC000003924770 562929969 /nfs/dbraw/zinc/92/99/69/562929969.db2.gz LGZFNHNHZLUIIO-HAXDFEGKSA-N 0 0 472.502 -0.220 1 0 JBAFRN CC[C@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)NCC[NH+]1CCCC1)C(=O)NC)P(=O)([O-])[O-] ZINC000003927335 562930020 /nfs/dbraw/zinc/93/00/20/562930020.db2.gz JJXNAUYKULSHCX-XYJFISCASA-N 0 0 477.543 -0.263 1 0 JBAFRN CC(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)O[C@H]2O)C1 ZINC000003928230 562930058 /nfs/dbraw/zinc/93/00/58/562930058.db2.gz YBUQKGADXMDZCC-YTEZWJELSA-N 0 0 486.525 -0.463 1 0 JBAFRN COCCOCCN(CCOC)C(=O)C[C@@H]1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000003929745 562930117 /nfs/dbraw/zinc/93/01/17/562930117.db2.gz KCLUQLGONVCARH-GFCCVEGCSA-N 0 0 499.589 -0.982 1 0 JBAFRN CCn1nnc([C@H]2O[C@@H](n3cnc4c3nc(N[C@H](CO)Cc3ccccc3)nc4N)[C@H](O)[C@@H]2O)n1 ZINC000003951024 562930758 /nfs/dbraw/zinc/93/07/58/562930758.db2.gz FLBKPDIBGNWXMT-NIQZGXKPSA-N 0 0 482.505 -0.578 1 0 JBAFRN CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCN(CCC1CC[NH2+]CC1)C2=O)C(=O)[O-] ZINC000003952180 562930725 /nfs/dbraw/zinc/93/07/25/562930725.db2.gz FXBDPMBWPSLDQZ-KRWDZBQOSA-N 0 0 498.606 -0.369 1 0 in-vivo JBAFRN CC(/C=C/C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1 ZINC000003963419 562931099 /nfs/dbraw/zinc/93/10/99/562931099.db2.gz YECWTLGLNDDPGE-YPBJGXFISA-N 0 0 464.515 -0.078 1 0 in-vitro JBAFRN CCN(CC)c1nc(N(CCO)CCO)nc2c1nc(N(CCO)CCO)nc2N(CC)CC ZINC000005543856 562934170 /nfs/dbraw/zinc/93/41/70/562934170.db2.gz XZPRHYSYSHRQKX-UHFFFAOYSA-N 0 0 480.614 -0.306 1 0 JBAFRN CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(Cc2cn(COCCOC(C)=O)nn2)c1=O ZINC000005851470 562935635 /nfs/dbraw/zinc/93/56/35/562935635.db2.gz XJIIQYDLGGPEBE-YBEGLDIGSA-N 0 0 479.446 -0.846 1 0 JBAFRN CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(Cc2cnnn2COCCOC(C)=O)c1=O ZINC000005851475 562935606 /nfs/dbraw/zinc/93/56/06/562935606.db2.gz MFRQIIGXALISSY-YBEGLDIGSA-N 0 0 479.446 -0.846 1 0 JBAFRN CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(Cc2cn(CCCCOC(C)=O)nn2)c1=O ZINC000005851481 562935607 /nfs/dbraw/zinc/93/56/07/562935607.db2.gz NSZSPICERMRNJM-ATVHPVEESA-N 0 0 477.474 -0.040 1 0 JBAFRN CCOC(=O)/C=C(/C(=O)OCC)n1ccc(=O)n(Cc2cnnn2CCCCOC(C)=O)c1=O ZINC000005851489 562935589 /nfs/dbraw/zinc/93/55/89/562935589.db2.gz NUGBRNBQTLBKPJ-ATVHPVEESA-N 0 0 477.474 -0.040 1 0 JBAFRN CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(Cc2cn(COCCOC(C)=O)nn2)c1=O ZINC000005851525 562935630 /nfs/dbraw/zinc/93/56/30/562935630.db2.gz NGINMNILOKAJNP-MFOYZWKCSA-N 0 0 493.473 -0.537 1 0 JBAFRN CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(Cc2cnnn2COCCOC(C)=O)c1=O ZINC000005851530 562935595 /nfs/dbraw/zinc/93/55/95/562935595.db2.gz WTJLPHBHHWAOPN-MFOYZWKCSA-N 0 0 493.473 -0.537 1 0 JBAFRN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000008683610 569593004 /nfs/dbraw/zinc/59/30/04/569593004.db2.gz JUXCRMPAZJANBT-KWXDATOUSA-N 0 0 452.416 -0.106 1 0 JBAFRN COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@H](OC)[C@@H]1O[C@@H]1O[C@@H](COC)[C@@H](OC)[C@H](OC)[C@@H]1OC ZINC000012358624 571693213 /nfs/dbraw/zinc/69/32/13/571693213.db2.gz YLGXILFCIXHCMC-ZCBDKSIMSA-N 0 0 454.513 -0.164 1 0 endogenous,in-man JBAFRN COC[C@H]1O[C@@H](OC)[C@@H](OC)[C@H](OC)[C@@H]1O[C@@H]1O[C@H](COC)[C@@H](OC)[C@H](OC)[C@@H]1OC ZINC000012358625 571693347 /nfs/dbraw/zinc/69/33/47/571693347.db2.gz YLGXILFCIXHCMC-HOXOYKLFSA-N 0 0 454.513 -0.164 1 0 endogenous,in-man JBAFRN COC[C@@H]1O[C@@H](OC)[C@@H](OC)[C@H](OC)[C@@H]1O[C@@H]1O[C@@H](COC)[C@@H](OC)[C@H](OC)[C@@H]1OC ZINC000012358626 571693328 /nfs/dbraw/zinc/69/33/28/571693328.db2.gz YLGXILFCIXHCMC-ZOEXXRLZSA-N 0 0 454.513 -0.164 1 0 endogenous,in-man JBAFRN COC[C@H]1O[C@@H](O[C@H]2[C@@H](OC)[C@H](OC)[C@H](OC)O[C@H]2COC)[C@@H](OC)[C@@H](OC)[C@@H]1OC ZINC000012358627 571693454 /nfs/dbraw/zinc/69/34/54/571693454.db2.gz YLGXILFCIXHCMC-BIDNLDFFSA-N 0 0 454.513 -0.164 1 0 endogenous,in-man JBAFRN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012379921 555967823 /nfs/dbraw/zinc/96/78/23/555967823.db2.gz JUXCRMPAZJANBT-WRMBXCAGSA-N 0 0 452.416 -0.106 1 0 JBAFRN CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012579966 556078368 /nfs/dbraw/zinc/07/83/68/556078368.db2.gz JUXCRMPAZJANBT-IPLXSBJHSA-N 0 0 452.416 -0.106 1 0 JBAFRN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](NC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012579975 556078402 /nfs/dbraw/zinc/07/84/02/556078402.db2.gz JUXCRMPAZJANBT-LYYGHALDSA-N 0 0 452.416 -0.106 1 0 JBAFRN COc1ccc2ccc(=O)oc2c1C[C@H](OC(=O)C1(O)C[C@@H](O)C(O)[C@@H](O)C1)C(C)(C)O ZINC000013334697 560214480 /nfs/dbraw/zinc/21/44/80/560214480.db2.gz CRZZEGKPXWDZPM-RAWKWOCUSA-N 0 0 452.456 -0.366 1 0 biogenic,in-vitro JBAFRN Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](C[NH2+]Cc3ccccc3)C(=O)[O-])c(=O)n21 ZINC000013489359 562968532 /nfs/dbraw/zinc/96/85/32/562968532.db2.gz XEICZQXLAZIIGN-OALUTQOASA-N 0 0 493.524 -0.060 1 0 JBAFRN Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](C[NH2+]Cc3ccccc3)C(=O)[O-])c(=O)n21 ZINC000013489360 562968584 /nfs/dbraw/zinc/96/85/84/562968584.db2.gz XEICZQXLAZIIGN-MOPGFXCFSA-N 0 0 493.524 -0.060 1 0 JBAFRN Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](C[NH2+]Cc3ccccc3)C(=O)[O-])c(=O)n21 ZINC000013489361 562968563 /nfs/dbraw/zinc/96/85/63/562968563.db2.gz XEICZQXLAZIIGN-RBUKOAKNSA-N 0 0 493.524 -0.060 1 0 JBAFRN Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](C[NH2+]Cc3ccccc3)C(=O)[O-])c(=O)n21 ZINC000013489362 562968543 /nfs/dbraw/zinc/96/85/43/562968543.db2.gz XEICZQXLAZIIGN-RTBURBONSA-N 0 0 493.524 -0.060 1 0 JBAFRN Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@@H](C[NH2+]CC(C)C)C(=O)[O-])c(=O)n21 ZINC000013489391 562968694 /nfs/dbraw/zinc/96/86/94/562968694.db2.gz KXRZAXQBYNPTQT-HOTGVXAUSA-N 0 0 459.507 -0.604 1 0 JBAFRN Cc1nc(N)ccc1CNC(=O)[C@@H]1C=CCn2c(=O)n([C@H](C[NH2+]CC(C)C)C(=O)[O-])c(=O)n21 ZINC000013489392 562968676 /nfs/dbraw/zinc/96/86/76/562968676.db2.gz KXRZAXQBYNPTQT-JKSUJKDBSA-N 0 0 459.507 -0.604 1 0 JBAFRN Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@@H](C[NH2+]CC(C)C)C(=O)[O-])c(=O)n21 ZINC000013489393 562968655 /nfs/dbraw/zinc/96/86/55/562968655.db2.gz KXRZAXQBYNPTQT-CVEARBPZSA-N 0 0 459.507 -0.604 1 0 JBAFRN Cc1nc(N)ccc1CNC(=O)[C@H]1C=CCn2c(=O)n([C@H](C[NH2+]CC(C)C)C(=O)[O-])c(=O)n21 ZINC000013489394 562968670 /nfs/dbraw/zinc/96/86/70/562968670.db2.gz KXRZAXQBYNPTQT-HZPDHXFCSA-N 0 0 459.507 -0.604 1 0 JBAFRN O=C(CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCc1ccc2ccccc2n1 ZINC000013489778 562968887 /nfs/dbraw/zinc/96/88/87/562968887.db2.gz ZSDPWEHWIGELNI-NMSZZDKCSA-N 0 0 471.422 -0.619 1 0 JBAFRN O=C(NCCO)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)NCCO ZINC000013492506 562969780 /nfs/dbraw/zinc/96/97/80/562969780.db2.gz HGRUWWMWWWJCRQ-GXRSIYKFSA-N 0 0 476.526 -0.904 1 0 JBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OC[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H](O)[C@H]1O ZINC000013532226 560218844 /nfs/dbraw/zinc/21/88/44/560218844.db2.gz JJLCVHBFTXDJMM-KFAHYOAQSA-N 0 0 496.417 -0.563 1 0 in-vitro JBAFRN C[NH+](C)CCOCCOC(=O)c1cccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)c1 ZINC000013537517 562972755 /nfs/dbraw/zinc/97/27/55/562972755.db2.gz VICPJUSXWWJNBZ-UHFFFAOYSA-N 0 0 479.562 -0.279 1 0 JBAFRN C[NH+](C)CCOCCOC(=O)c1ccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)cc1 ZINC000013537533 562972784 /nfs/dbraw/zinc/97/27/84/562972784.db2.gz AVCFYGNSQWJCRG-UHFFFAOYSA-N 0 0 479.562 -0.279 1 0 JBAFRN CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000013540948 562973062 /nfs/dbraw/zinc/97/30/62/562973062.db2.gz CRMVORJXVNRAAS-BZSNNMDCSA-N 0 0 460.535 -0.443 1 0 JBAFRN COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](NC(=O)CCO)C(=O)N1 ZINC000013559794 562975139 /nfs/dbraw/zinc/97/51/39/562975139.db2.gz XTAAKCUALOWKGN-RYUDHWBXSA-N 0 0 456.473 -0.665 1 0 JBAFRN OC[C@H](O)CNc1nc2c(nc(NC[C@@H](O)CO)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000013583294 562976069 /nfs/dbraw/zinc/97/60/69/562976069.db2.gz GWWQSLFJZRZHBK-HZPDHXFCSA-N 0 0 476.582 -0.069 1 0 JBAFRN OC[C@@H](O)CNc1nc2c(nc(NC[C@H](O)CO)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000013583296 562976009 /nfs/dbraw/zinc/97/60/09/562976009.db2.gz GWWQSLFJZRZHBK-HOTGVXAUSA-N 0 0 476.582 -0.069 1 0 JBAFRN OC[C@H](O)CNc1nc2c(nc(NC[C@H](O)CO)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000013583299 562976041 /nfs/dbraw/zinc/97/60/41/562976041.db2.gz GWWQSLFJZRZHBK-IYBDPMFKSA-N 0 0 476.582 -0.069 1 0 JBAFRN OC[C@H](O)COc1nc2c(nc(OC[C@@H](O)CO)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000013583380 562976158 /nfs/dbraw/zinc/97/61/58/562976158.db2.gz UYMVMMXRLFIUKX-HOTGVXAUSA-N 0 0 478.550 -0.136 1 0 JBAFRN OC[C@@H](O)COc1nc2c(nc(OC[C@H](O)CO)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000013583382 562976099 /nfs/dbraw/zinc/97/60/99/562976099.db2.gz UYMVMMXRLFIUKX-HZPDHXFCSA-N 0 0 478.550 -0.136 1 0 JBAFRN OC[C@@H](O)COc1nc2c(nc(OC[C@@H](O)CO)nc2N2CCCCC2)c(N2CCCCC2)n1 ZINC000013583385 562976163 /nfs/dbraw/zinc/97/61/63/562976163.db2.gz UYMVMMXRLFIUKX-IYBDPMFKSA-N 0 0 478.550 -0.136 1 0 JBAFRN NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)NCC(=O)OCc2ccccc2)cc1 ZINC000013601503 562978387 /nfs/dbraw/zinc/97/83/87/562978387.db2.gz ZWNXZFMORKQEQT-UHFFFAOYSA-N 0 0 462.484 -0.960 1 0 JBAFRN COC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(C)=O)C(C)(C)S1 ZINC000013726449 562984874 /nfs/dbraw/zinc/98/48/74/562984874.db2.gz YCHXLDZPUXFXKG-JENIJYKNSA-N 0 0 450.561 -0.051 1 0 JBAFRN COCCOCCN(CCOC)CC[C@@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000013733647 562985720 /nfs/dbraw/zinc/98/57/20/562985720.db2.gz QFJNRABBMPWASC-CYBMUJFWSA-N 0 0 471.623 -0.035 1 0 JBAFRN COCCOCCN(CCOC)CC[C@H]1CNc2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000013733650 562985717 /nfs/dbraw/zinc/98/57/17/562985717.db2.gz QFJNRABBMPWASC-ZDUSSCGKSA-N 0 0 471.623 -0.035 1 0 JBAFRN COCCOCCN(CCOC)C(=O)C[C@H]1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000013733665 562985621 /nfs/dbraw/zinc/98/56/21/562985621.db2.gz KCLUQLGONVCARH-LBPRGKRZSA-N 0 0 499.589 -0.982 1 0 JBAFRN COCCOCCN(CCOC)CC[C@H]1C(=O)Nc2cc(S(N)(=O)=O)sc2S1(=O)=O ZINC000013733667 562985693 /nfs/dbraw/zinc/98/56/93/562985693.db2.gz CDURGSMXWOCEOU-ZDUSSCGKSA-N 0 0 485.606 -0.509 1 0 JBAFRN COC(=O)c1c(C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)no[n+]1[O-] ZINC000013744949 562987973 /nfs/dbraw/zinc/98/79/73/562987973.db2.gz FBGMXLJBGLKIAC-UHFFFAOYSA-N 0 0 459.419 -0.400 1 0 JBAFRN COC(=O)Cn1c(=O)[nH]c2c(ccn(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c2=O)c1=O ZINC000013746987 562988281 /nfs/dbraw/zinc/98/82/81/562988281.db2.gz ULZFZBUSHMTYQC-LBPRGKRZSA-N 0 0 460.365 -0.703 1 0 JBAFRN 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NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2cccs2)C(=O)[O-])=NO1 ZINC000028012169 563054901 /nfs/dbraw/zinc/05/49/01/563054901.db2.gz JAUPIVHUZGHKEZ-PWSUYJOCSA-N 0 0 460.538 -0.606 1 0 JBAFRN NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2cccs2)C(=O)[O-])=NO1 ZINC000028012174 563054898 /nfs/dbraw/zinc/05/48/98/563054898.db2.gz JAUPIVHUZGHKEZ-JQWIXIFHSA-N 0 0 460.538 -0.606 1 0 JBAFRN NC(=[NH2+])NCCCC[C@@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)[O-])=NO1 ZINC000028090288 563055610 /nfs/dbraw/zinc/05/56/10/563055610.db2.gz INTPRWMYLYWCED-DOMZBBRYSA-N 0 0 454.509 -0.667 1 0 JBAFRN NC(=[NH2+])NCCCC[C@H]1CC(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)[O-])=NO1 ZINC000028090295 563055607 /nfs/dbraw/zinc/05/56/07/563055607.db2.gz INTPRWMYLYWCED-WFASDCNBSA-N 0 0 454.509 -0.667 1 0 JBAFRN NC(=[NH2+])NCCC[C@@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2F)c1=O)C(=O)[O-] ZINC000028225740 563058137 /nfs/dbraw/zinc/05/81/37/563058137.db2.gz OFDAQIKHAJYTBV-MRXNPFEDSA-N 0 0 496.521 -0.238 1 0 in-vivo 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O=C([O-])CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C[NH2+]CCCc1ccc(O)cc1 ZINC000029389406 563101618 /nfs/dbraw/zinc/10/16/18/563101618.db2.gz HOWXIGKXDFQHPB-FQEVSTJZSA-N 0 0 470.526 -0.041 1 0 JBAFRN O=C([O-])CNC(=O)C[NH2+]C[C@H](Cc1ccccc1)NC(=O)CNC(=O)CCc1ccc(O)cc1 ZINC000029391595 563101761 /nfs/dbraw/zinc/10/17/61/563101761.db2.gz SCHQJAFUSVBIDI-IBGZPJMESA-N 0 0 470.526 -0.041 1 0 JBAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)NCCC(=O)N(C)C)C3)[C@H](C)[C@H]12 ZINC000029392747 563101829 /nfs/dbraw/zinc/10/18/29/563101829.db2.gz PRQQEQJFQVHVKP-ZOMUANAPSA-N 0 0 454.549 -0.802 1 0 JBAFRN O=C([O-])CNC(=O)CNC(=O)[C@H](Cc1ccccc1)[NH2+]CCNC(=O)CCc1ccc(O)cc1 ZINC000029393796 563102008 /nfs/dbraw/zinc/10/20/08/563102008.db2.gz HFMZBGGCNOXGQD-FQEVSTJZSA-N 0 0 470.526 -0.041 1 0 JBAFRN NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000029469011 563104468 /nfs/dbraw/zinc/10/44/68/563104468.db2.gz SNMKYWAOQFAEFL-BMIGLBTASA-N 0 0 460.466 -0.144 1 0 JBAFRN NC(=O)CC[C@H]([NH3+])C(=O)N[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)C1 ZINC000029469014 563104426 /nfs/dbraw/zinc/10/44/26/563104426.db2.gz SNMKYWAOQFAEFL-BONVTDFDSA-N 0 0 460.466 -0.144 1 0 JBAFRN NC(=[NH2+])NCCCC[C@@H]1NC(=O)N(CC(=O)NC[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1=O ZINC000029480810 563105261 /nfs/dbraw/zinc/10/52/61/563105261.db2.gz SHHPVQXJBBYCBN-LSDHHAIUSA-N 0 0 491.505 -0.944 1 0 JBAFRN NC(=[NH2+])NCCCC[C@@H]1NC(=O)N(CC(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])C1=O ZINC000029480813 563105259 /nfs/dbraw/zinc/10/52/59/563105259.db2.gz SHHPVQXJBBYCBN-GJZGRUSLSA-N 0 0 491.505 -0.944 1 0 JBAFRN COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(Cc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000029481724 563105336 /nfs/dbraw/zinc/10/53/36/563105336.db2.gz DDBNNLBYIBQHBZ-UHFFFAOYSA-N 0 0 468.557 -0.052 1 0 JBAFRN NC(=[NH2+])NCCC[C@@H]1NC(=O)N(CC(=O)NC[C@@H](NC(=O)c2ccc3ccccc3c2)C(=O)[O-])C1=O ZINC000029482987 563105431 /nfs/dbraw/zinc/10/54/31/563105431.db2.gz NALFUKWGEKEECL-DLBZAZTESA-N 0 0 497.512 -0.677 1 0 JBAFRN NC(=[NH2+])NCCC[C@@H]1NC(=O)N(CC(=O)NC[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)[O-])C1=O ZINC000029482990 563105422 /nfs/dbraw/zinc/10/54/22/563105422.db2.gz NALFUKWGEKEECL-IRXDYDNUSA-N 0 0 497.512 -0.677 1 0 JBAFRN Cc1cn([C@H]2C[C@H](Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000029486170 563105591 /nfs/dbraw/zinc/10/55/91/563105591.db2.gz YMDLSHZOALFOFD-BFHYXJOUSA-N 0 0 466.428 -0.973 1 0 JBAFRN Cc1cn([C@H]2C[C@H](O)[C@@H](COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)O2)c(=O)[nH]c1=O ZINC000029545121 563105929 /nfs/dbraw/zinc/10/59/29/563105929.db2.gz BIQDVOMSAWCRKU-BFHYXJOUSA-N 0 0 466.428 -0.973 1 0 JBAFRN CC[C@@]1(C)Oc2cc(ccc2O)[C@@H](O)[C@H]([NH2+]C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)[O-] ZINC000031458689 563108129 /nfs/dbraw/zinc/10/81/29/563108129.db2.gz GDXLZSYACWZHOC-ZNRYNLAGSA-N 0 0 494.545 -0.599 1 0 in-vivo JBAFRN CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)n(Cc2cn(COCCOC(C)=O)nn2)c1=O ZINC000031896636 563108807 /nfs/dbraw/zinc/10/88/07/563108807.db2.gz XJIIQYDLGGPEBE-MHWRWJLKSA-N 0 0 479.446 -0.846 1 0 JBAFRN CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)n(Cc2cnnn2COCCOC(C)=O)c1=O ZINC000031896641 563108914 /nfs/dbraw/zinc/10/89/14/563108914.db2.gz MFRQIIGXALISSY-MHWRWJLKSA-N 0 0 479.446 -0.846 1 0 JBAFRN CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)n(Cc2cn(CCCCOC(C)=O)nn2)c1=O ZINC000031896645 563108909 /nfs/dbraw/zinc/10/89/09/563108909.db2.gz NSZSPICERMRNJM-SFQUDFHCSA-N 0 0 477.474 -0.040 1 0 JBAFRN CCOC(=O)/C=C(\C(=O)OCC)n1ccc(=O)n(Cc2cnnn2CCCCOC(C)=O)c1=O ZINC000031896649 563108924 /nfs/dbraw/zinc/10/89/24/563108924.db2.gz NUGBRNBQTLBKPJ-SFQUDFHCSA-N 0 0 477.474 -0.040 1 0 JBAFRN CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)n(Cc2cn(COCCOC(C)=O)nn2)c1=O ZINC000031896652 563108896 /nfs/dbraw/zinc/10/88/96/563108896.db2.gz NGINMNILOKAJNP-RQZCQDPDSA-N 0 0 493.473 -0.537 1 0 JBAFRN CCOC(=O)/C=C(\C(=O)OCC)n1cc(C)c(=O)n(Cc2cnnn2COCCOC(C)=O)c1=O ZINC000031896656 563108900 /nfs/dbraw/zinc/10/89/00/563108900.db2.gz WTJLPHBHHWAOPN-RQZCQDPDSA-N 0 0 493.473 -0.537 1 0 JBAFRN [NH3+][C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(=O)[O-] ZINC000032053335 563109378 /nfs/dbraw/zinc/10/93/78/563109378.db2.gz NHINDLVLJITGNM-UMHMBGBOSA-N 0 0 464.556 -0.768 1 0 JBAFRN [NH3+][C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCCCCCCCCCCCC(=O)[O-] ZINC000032053338 563109407 /nfs/dbraw/zinc/10/94/07/563109407.db2.gz NHINDLVLJITGNM-RBLGNVBDSA-N 0 0 464.556 -0.768 1 0 JBAFRN CCOC(=O)[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)NC(C)=O ZINC000032138250 563109515 /nfs/dbraw/zinc/10/95/15/563109515.db2.gz PTGWLPMVNRBNJA-VFCJXBEMSA-N 0 0 453.521 -0.176 1 0 JBAFRN CCOC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)NC(C)=O ZINC000032138251 563109526 /nfs/dbraw/zinc/10/95/26/563109526.db2.gz PTGWLPMVNRBNJA-BHDXSGHGSA-N 0 0 453.521 -0.176 1 0 JBAFRN CCOC(=O)[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)NC(=O)COC ZINC000032138256 563109552 /nfs/dbraw/zinc/10/95/52/563109552.db2.gz USPAUYWTLCHGHQ-BYMDKACISA-N 0 0 483.547 -0.550 1 0 JBAFRN CCOC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)NC(=O)COC ZINC000032138257 563109614 /nfs/dbraw/zinc/10/96/14/563109614.db2.gz USPAUYWTLCHGHQ-BPAMBQHCSA-N 0 0 483.547 -0.550 1 0 JBAFRN CCCOC(=O)[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)NC(=O)COC ZINC000032138258 563109548 /nfs/dbraw/zinc/10/95/48/563109548.db2.gz HVSOOMIMKVNMGD-CDUMDVBJSA-N 0 0 497.574 -0.160 1 0 JBAFRN CCCOC(=O)[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)NC(=O)COC ZINC000032138259 563109583 /nfs/dbraw/zinc/10/95/83/563109583.db2.gz HVSOOMIMKVNMGD-SWQDORGXSA-N 0 0 497.574 -0.160 1 0 JBAFRN COCC(=O)N[C@@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)OC(C)C ZINC000032138260 563109610 /nfs/dbraw/zinc/10/96/10/563109610.db2.gz QPAOBWJJFWNZRP-SWQDORGXSA-N 0 0 497.574 -0.161 1 0 JBAFRN COCC(=O)N[C@H](CCSC[C@H]1O[C@@H](n2ccc3c2ncnc3N)[C@H](O)[C@@H]1O)C(=O)OC(C)C ZINC000032138261 563109618 /nfs/dbraw/zinc/10/96/18/563109618.db2.gz QPAOBWJJFWNZRP-CDUMDVBJSA-N 0 0 497.574 -0.161 1 0 JBAFRN COc1ccc(C[C@]2(O)COc3cc(OC)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3C2=O)cc1 ZINC000032296806 563109707 /nfs/dbraw/zinc/10/97/07/563109707.db2.gz GGVZYLBLOKSQQB-RITBWUERSA-N 0 0 492.477 -0.569 1 0 JBAFRN CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)OC(C)=O ZINC000033779228 563110890 /nfs/dbraw/zinc/11/08/90/563110890.db2.gz VDDHMTHDOZEEHK-VJANTYMQSA-N 0 0 492.430 -0.271 1 0 JBAFRN COc1ccccc1N1CCN(C(=O)[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)CC1 ZINC000033866870 563111159 /nfs/dbraw/zinc/11/11/59/563111159.db2.gz RRGYWQCUEUCBFV-GRXQJBFDSA-N 0 0 455.475 -0.615 1 0 JBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC[C@@H](O)COc2cccc3ccccc32)[C@@H](O)[C@H]1O ZINC000033866873 563111125 /nfs/dbraw/zinc/11/11/25/563111125.db2.gz UOCLKQFGFLWNJV-RXFDCNFWSA-N 0 0 480.481 -0.263 1 0 JBAFRN Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC[C@H](O)COc2cccc3ccccc32)[C@@H](O)[C@H]1O ZINC000033866874 563111145 /nfs/dbraw/zinc/11/11/45/563111145.db2.gz UOCLKQFGFLWNJV-LOWGWHNMSA-N 0 0 480.481 -0.263 1 0 JBAFRN CCNC(=O)C[C@H]1O[C@@H](n2cnc3c2[nH]cnc3=NNc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H]1O ZINC000034800603 563115288 /nfs/dbraw/zinc/11/52/88/563115288.db2.gz FJFFAMCWDIHKBJ-XXHPDZBISA-N 0 0 492.518 -0.942 1 0 JBAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cc(Cl)ccc2OCC(=O)[O-])[C@H](O)[C@@H]1[NH3+] ZINC000034800724 563115264 /nfs/dbraw/zinc/11/52/64/563115264.db2.gz QTAUUWSYRMVXFM-NCLAMWEWSA-N 0 0 491.892 -0.113 1 0 JBAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(I)nc3NCC)[C@H](O)[C@@H]1O ZINC000034800768 563115396 /nfs/dbraw/zinc/11/53/96/563115396.db2.gz JKEKHMHZOGHMCB-QRIDJOKKSA-N 0 0 462.248 -0.382 1 0 JBAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(-n2cc(-c4ccccn4)nn2)nc3NC)[C@H](O)[C@@H]1O ZINC000034800827 563115379 /nfs/dbraw/zinc/11/53/79/563115379.db2.gz RKEDXKOLJCMJFR-QCUYGVNKSA-N 0 0 466.462 -0.734 1 0 JBAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(-n2cc(Cc4ccccc4)nn2)nc3NC)[C@H](O)[C@@H]1O ZINC000034800834 563115371 /nfs/dbraw/zinc/11/53/71/563115371.db2.gz OENSVUOFBRHKIM-GRXQJBFDSA-N 0 0 479.501 -0.205 1 0 JBAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(-n2cc(CC4CCCC4)nn2)nc3NC)[C@H](O)[C@@H]1O ZINC000034800835 563115356 /nfs/dbraw/zinc/11/53/56/563115356.db2.gz PYZZWNWJMOKZBD-KSVNGYGVSA-N 0 0 471.522 -0.063 1 0 JBAFRN CNc1nc(-c2cn(Cc3cccc(OC)c3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800842 563115343 /nfs/dbraw/zinc/11/53/43/563115343.db2.gz DDQQKJAAJWVZAV-VGKBRBPRSA-N 0 0 468.474 -0.205 1 0 JBAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2[nH]c(I)nc3=NOC)[C@H](O)[C@@H]1O ZINC000034800909 563115352 /nfs/dbraw/zinc/11/53/52/563115352.db2.gz FNIYVUQSPPYXFQ-FLNNQWSLSA-N 0 0 464.220 -0.841 1 0 JBAFRN CC(=O)O[C@H]1[C@@H]2OC(=O)O[C@@]23c2cc4c(c(O)c2C(=O)N[C@H]3[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4 ZINC000035271843 563119675 /nfs/dbraw/zinc/11/96/75/563119675.db2.gz YDIABFWKWKIBIE-NGOAJHFWSA-N 0 0 493.377 -0.228 1 0 JBAFRN 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